REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f4l_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDPEKG MFLPDRFVKG TCPKCKSPDQ DATA SEQUENCE YGDNCEVCGA TYSPTELIEP KSVVSGATPV MRDSEHFFFD LPSFSEMLQA DATA SEQUENCE WTRSGALQEQ VANKMQEWFE SGLQQWDISR DAPYFGFEIP NAPGKYFYVW DATA SEQUENCE LDAPIGYMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFHSL DATA SEQUENCE FWPAMLEGSN FRKPSNLFVH GYVTVNGAKM SKSRGTFIKA STWLNHFDAD DATA SEQUENCE SLRYYYTAKL SSRIDDIDLN LEDFVQRVNA DIVNKVVNLA SRNAGFINKR DATA SEQUENCE FDGVLASELA DPQLYKTFTD AAEVIGEAWE SREFGKAVRE IMALADLANR DATA SEQUENCE YVDEQAPWVV AKQEGRDADL QAICSMGINL FRVLMTYLKP VLPKLTERAE DATA SEQUENCE AFLNTELTWD GIQQPLLGHK VNPFKALYNR IDMRQVEALV EASKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.700 177.584 0.194 0.000 1.274 4 A CA 0.000 52.162 52.037 0.208 0.000 0.836 4 A CB 0.000 19.099 19.000 0.165 0.000 0.831 5 K N 0.832 121.340 120.400 0.181 0.000 2.117 5 K HA 0.530 4.832 4.320 -0.029 0.000 0.240 5 K C -0.654 175.952 176.600 0.010 0.000 1.031 5 K CA -0.202 56.072 56.287 -0.022 0.000 0.909 5 K CB 0.483 32.865 32.500 -0.196 0.000 1.097 5 K HN 0.217 nan 8.250 nan 0.000 0.492 6 K N 1.411 121.778 120.400 -0.056 0.000 2.265 6 K HA 0.419 4.721 4.320 -0.029 0.000 0.267 6 K C -0.750 175.832 176.600 -0.030 0.000 0.994 6 K CA -0.284 55.979 56.287 -0.040 0.000 0.860 6 K CB 0.870 33.202 32.500 -0.279 0.000 1.099 6 K HN 0.383 nan 8.250 nan 0.000 0.448 7 I N 3.876 124.540 120.570 0.157 0.000 2.533 7 I HA 0.350 4.503 4.170 -0.029 0.000 0.290 7 I C -0.997 175.278 176.117 0.262 0.000 1.056 7 I CA -0.910 60.499 61.300 0.181 0.000 1.057 7 I CB 1.959 40.099 38.000 0.233 0.000 1.240 7 I HN 0.400 nan 8.210 nan 0.000 0.423 8 L N 7.326 128.631 121.223 0.138 0.000 2.325 8 L HA 0.690 5.012 4.340 -0.029 0.000 0.281 8 L C -1.329 175.600 176.870 0.098 0.000 1.004 8 L CA -0.559 54.294 54.840 0.021 0.000 0.823 8 L CB 1.476 43.352 42.059 -0.304 0.000 1.236 8 L HN 0.327 nan 8.230 nan 0.000 0.415 9 V N 3.122 123.195 119.914 0.264 0.000 2.555 9 V HA 0.654 4.756 4.120 -0.029 0.000 0.302 9 V C 0.118 176.482 176.094 0.450 0.000 1.038 9 V CA -0.364 62.168 62.300 0.388 0.000 0.887 9 V CB 2.144 34.244 31.823 0.462 0.000 0.991 9 V HN 0.870 nan 8.190 nan 0.000 0.434 10 T N 0.594 115.387 114.554 0.397 0.000 2.916 10 T HA 0.677 5.010 4.350 -0.029 0.000 0.292 10 T C -0.552 174.405 174.700 0.427 0.000 1.064 10 T CA -0.618 61.710 62.100 0.380 0.000 1.011 10 T CB 1.649 70.538 68.868 0.036 0.000 1.152 10 T HN 0.611 nan 8.240 nan 0.000 0.510 11 C N 1.309 120.805 119.300 0.327 0.000 2.486 11 C HA 0.908 5.351 4.460 -0.029 0.000 0.348 11 C C 1.253 176.371 174.990 0.213 0.000 1.203 11 C CA -0.706 58.401 59.018 0.148 0.000 1.911 11 C CB 0.902 28.427 27.740 -0.359 0.000 2.340 11 C HN 1.246 nan 8.230 nan 0.000 0.511 12 A N 1.477 124.413 122.820 0.193 0.000 2.520 12 A HA 0.360 4.662 4.320 -0.029 0.000 0.235 12 A C -0.249 177.422 177.584 0.145 0.000 1.065 12 A CA 0.211 52.385 52.037 0.227 0.000 0.764 12 A CB -0.063 19.048 19.000 0.185 0.000 1.002 12 A HN 0.820 nan 8.150 nan 0.000 0.502 13 L N 3.602 124.807 121.223 -0.030 0.000 2.278 13 L HA 0.281 4.603 4.340 -0.029 0.000 0.287 13 L C -2.040 174.735 176.870 -0.157 0.000 1.072 13 L CA -1.752 52.996 54.840 -0.152 0.000 0.819 13 L CB 0.707 42.543 42.059 -0.372 0.000 1.176 13 L HN 0.465 nan 8.230 nan 0.000 0.435 14 P HA 0.061 nan 4.420 nan 0.000 0.271 14 P C -0.741 176.576 177.300 0.029 0.000 1.216 14 P CA -0.111 63.007 63.100 0.030 0.000 0.771 14 P CB 0.329 31.988 31.700 -0.069 0.000 0.864 15 Y N 0.768 121.134 120.300 0.109 0.000 2.702 15 Y HA 0.051 4.583 4.550 -0.031 0.000 0.336 15 Y C 1.893 177.883 175.900 0.151 0.000 1.235 15 Y CA -0.488 57.650 58.100 0.064 0.000 1.492 15 Y CB 0.448 38.945 38.460 0.063 0.000 1.308 15 Y HN 0.442 nan 8.280 nan 0.000 0.589 16 A N 2.422 125.397 122.820 0.257 0.000 2.235 16 A HA -0.120 4.182 4.320 -0.029 0.000 0.208 16 A C 1.240 178.849 177.584 0.042 0.000 1.172 16 A CA 0.732 52.819 52.037 0.084 0.000 0.786 16 A CB -0.594 18.402 19.000 -0.006 0.000 0.804 16 A HN 0.823 nan 8.150 nan 0.000 0.479 17 N N -0.319 118.441 118.700 0.100 0.000 2.235 17 N HA 0.268 4.990 4.740 -0.029 0.000 0.209 17 N C 0.326 175.896 175.510 0.100 0.000 1.122 17 N CA 0.690 53.766 53.050 0.044 0.000 0.845 17 N CB 0.257 38.737 38.487 -0.011 0.000 1.004 17 N HN 0.215 nan 8.380 nan 0.000 0.499 18 G N -0.988 107.925 108.800 0.189 0.000 2.718 18 G HA2 0.486 4.428 3.960 -0.029 0.000 0.295 18 G HA3 0.486 4.428 3.960 -0.029 0.000 0.295 18 G C -1.263 173.815 174.900 0.296 0.000 1.421 18 G CA -0.531 44.709 45.100 0.232 0.000 0.902 18 G HN 0.070 nan 8.290 nan 0.000 0.501 19 S N 0.442 116.290 115.700 0.247 0.000 2.603 19 S HA 0.383 4.835 4.470 -0.029 0.000 0.268 19 S C 0.762 175.372 174.600 0.016 0.000 1.317 19 S CA -0.576 57.728 58.200 0.175 0.000 1.012 19 S CB 0.758 64.042 63.200 0.140 0.000 0.926 19 S HN 0.431 nan 8.310 nan 0.000 0.539 20 I N 3.187 123.588 120.570 -0.281 0.000 2.710 20 I HA 0.130 4.282 4.170 -0.029 0.000 0.286 20 I C 0.651 176.698 176.117 -0.118 0.000 1.181 20 I CA 0.434 61.420 61.300 -0.523 0.000 1.430 20 I CB -0.903 36.614 38.000 -0.805 0.000 1.367 20 I HN 0.794 nan 8.210 nan 0.000 0.577 21 H N 4.028 123.235 119.070 0.228 0.000 2.869 21 H HA 0.539 5.078 4.556 -0.029 0.000 0.342 21 H C 0.513 175.820 175.328 -0.034 0.000 1.250 21 H CA -0.993 55.033 56.048 -0.036 0.000 1.217 21 H CB 0.406 30.011 29.762 -0.261 0.000 1.917 21 H HN 0.292 nan 8.280 nan 0.000 0.586 22 L N -0.068 121.224 121.223 0.114 0.000 2.187 22 L HA -0.069 4.254 4.340 -0.029 0.000 0.213 22 L C 2.414 179.370 176.870 0.143 0.000 1.100 22 L CA 1.480 56.355 54.840 0.059 0.000 0.765 22 L CB -0.754 41.318 42.059 0.021 0.000 0.904 22 L HN 0.968 nan 8.230 nan 0.000 0.437 23 G N -0.602 108.397 108.800 0.331 0.000 2.421 23 G HA2 -0.273 3.669 3.960 -0.029 0.000 0.216 23 G HA3 -0.273 3.669 3.960 -0.029 0.000 0.216 23 G C 1.159 176.084 174.900 0.042 0.000 1.171 23 G CA 0.888 46.103 45.100 0.192 0.000 0.775 23 G HN 0.420 nan 8.290 nan 0.000 0.543 24 H N -0.419 118.647 119.070 -0.007 0.000 2.352 24 H HA -0.028 4.510 4.556 -0.030 0.000 0.299 24 H C 2.707 178.104 175.328 0.115 0.000 1.097 24 H CA 1.666 57.739 56.048 0.040 0.000 1.311 24 H CB -0.053 29.654 29.762 -0.092 0.000 1.377 24 H HN 0.160 nan 8.280 nan 0.000 0.504 25 M N -0.079 119.586 119.600 0.109 0.000 2.213 25 M HA -0.090 4.373 4.480 -0.029 0.000 0.263 25 M C 2.224 178.552 176.300 0.047 0.000 1.062 25 M CA 0.819 56.118 55.300 -0.002 0.000 1.105 25 M CB -0.848 31.551 32.600 -0.336 0.000 1.385 25 M HN 0.283 nan 8.290 nan 0.000 0.417 26 L N 0.653 121.811 121.223 -0.107 0.000 2.012 26 L HA -0.207 4.116 4.340 -0.029 0.000 0.210 26 L C 2.358 179.023 176.870 -0.342 0.000 1.073 26 L CA 2.109 56.640 54.840 -0.514 0.000 0.748 26 L CB -0.739 40.844 42.059 -0.793 0.000 0.891 26 L HN 0.428 nan 8.230 nan 0.000 0.431 27 E N -1.688 118.336 120.200 -0.293 0.000 2.047 27 E HA -0.247 4.085 4.350 -0.029 0.000 0.191 27 E C 2.141 178.697 176.600 -0.073 0.000 0.987 27 E CA 1.302 57.571 56.400 -0.219 0.000 0.799 27 E CB -0.248 29.471 29.700 0.032 0.000 0.752 27 E HN 0.685 nan 8.360 nan 0.000 0.449 28 H N -0.108 118.963 119.070 0.002 0.000 2.423 28 H HA -0.056 4.482 4.556 -0.030 0.000 0.297 28 H C 2.322 177.668 175.328 0.030 0.000 1.075 28 H CA 1.226 57.299 56.048 0.042 0.000 1.342 28 H CB 0.150 29.906 29.762 -0.010 0.000 1.395 28 H HN 0.281 nan 8.280 nan 0.000 0.530 29 I N 0.806 121.454 120.570 0.130 0.000 2.252 29 I HA -0.267 3.886 4.170 -0.029 0.000 0.245 29 I C 2.853 179.006 176.117 0.061 0.000 1.102 29 I CA 0.997 62.366 61.300 0.116 0.000 1.385 29 I CB -0.230 37.881 38.000 0.186 0.000 1.064 29 I HN 0.238 nan 8.210 nan 0.000 0.414 30 Q N 1.123 120.919 119.800 -0.007 0.000 2.030 30 Q HA -0.265 4.057 4.340 -0.029 0.000 0.204 30 Q C 2.330 178.200 176.000 -0.217 0.000 0.986 30 Q CA 2.285 58.090 55.803 0.002 0.000 0.843 30 Q CB -0.138 28.520 28.738 -0.133 0.000 0.904 30 Q HN 0.545 nan 8.270 nan 0.000 0.420 31 A N 0.510 122.948 122.820 -0.637 0.000 1.902 31 A HA -0.237 4.066 4.320 -0.029 0.000 0.217 31 A C 1.717 178.968 177.584 -0.554 0.000 1.181 31 A CA 1.918 53.265 52.037 -1.150 0.000 0.623 31 A CB -0.847 17.564 19.000 -0.982 0.000 0.818 31 A HN 0.628 nan 8.150 nan 0.000 0.443 32 D N -0.796 119.453 120.400 -0.253 0.000 2.144 32 D HA -0.105 4.518 4.640 -0.029 0.000 0.200 32 D C 1.771 177.989 176.300 -0.136 0.000 0.978 32 D CA 1.328 55.234 54.000 -0.158 0.000 0.833 32 D CB -0.023 40.825 40.800 0.081 0.000 0.961 32 D HN 0.130 nan 8.370 nan 0.000 0.470 33 V N -0.228 119.628 119.914 -0.096 0.000 2.332 33 V HA -0.200 3.902 4.120 -0.029 0.000 0.248 33 V C 1.943 177.933 176.094 -0.173 0.000 1.055 33 V CA 1.793 63.955 62.300 -0.230 0.000 1.038 33 V CB -0.682 30.908 31.823 -0.388 0.000 0.651 33 V HN 0.443 nan 8.190 nan 0.000 0.450 34 W N 0.246 121.477 121.300 -0.115 0.000 2.379 34 W HA -0.162 4.480 4.660 -0.030 0.000 0.307 34 W C 2.383 178.873 176.519 -0.047 0.000 1.200 34 W CA 1.990 59.353 57.345 0.030 0.000 1.297 34 W CB -0.405 29.171 29.460 0.193 0.000 1.140 34 W HN 0.009 nan 8.180 nan 0.000 0.507 35 V N 1.151 121.043 119.914 -0.037 0.000 2.287 35 V HA -0.346 3.756 4.120 -0.029 0.000 0.248 35 V C 2.454 178.432 176.094 -0.193 0.000 1.053 35 V CA 2.394 64.580 62.300 -0.190 0.000 1.027 35 V CB -0.865 30.696 31.823 -0.435 0.000 0.646 35 V HN 0.153 nan 8.190 nan 0.000 0.447 36 R N -1.362 119.039 120.500 -0.165 0.000 2.096 36 R HA -0.209 4.113 4.340 -0.029 0.000 0.235 36 R C 2.311 178.496 176.300 -0.191 0.000 1.127 36 R CA 2.107 58.122 56.100 -0.142 0.000 0.968 36 R CB -0.508 29.718 30.300 -0.123 0.000 0.861 36 R HN 0.702 nan 8.270 nan 0.000 0.440 37 Y N 1.640 121.713 120.300 -0.379 0.000 2.200 37 Y HA -0.223 4.309 4.550 -0.030 0.000 0.290 37 Y C 2.323 177.981 175.900 -0.403 0.000 1.137 37 Y CA 1.330 59.169 58.100 -0.435 0.000 1.163 37 Y CB 0.104 38.243 38.460 -0.534 0.000 0.988 37 Y HN -0.022 nan 8.280 nan 0.000 0.518 38 Q N 0.655 120.131 119.800 -0.540 0.000 2.124 38 Q HA -0.186 4.136 4.340 -0.029 0.000 0.202 38 Q C 2.238 178.034 176.000 -0.340 0.000 0.977 38 Q CA 1.716 57.227 55.803 -0.486 0.000 0.850 38 Q CB -0.395 28.070 28.738 -0.455 0.000 0.901 38 Q HN 0.593 nan 8.270 nan 0.000 0.429 39 R N -0.058 120.286 120.500 -0.260 0.000 2.096 39 R HA 0.016 4.338 4.340 -0.029 0.000 0.235 39 R C 2.386 178.541 176.300 -0.241 0.000 1.127 39 R CA 1.070 57.063 56.100 -0.178 0.000 0.968 39 R CB -0.255 29.990 30.300 -0.091 0.000 0.861 39 R HN 0.283 nan 8.270 nan 0.000 0.440 40 M N 0.245 119.662 119.600 -0.306 0.000 2.279 40 M HA -0.114 4.349 4.480 -0.029 0.000 0.264 40 M C 1.241 177.308 176.300 -0.389 0.000 1.062 40 M CA 1.366 56.504 55.300 -0.270 0.000 1.099 40 M CB 0.014 32.494 32.600 -0.200 0.000 1.394 40 M HN -0.080 nan 8.290 nan 0.000 0.426 41 R N 0.115 120.226 120.500 -0.648 0.000 2.356 41 R HA 0.217 4.540 4.340 -0.029 0.000 0.234 41 R C 1.156 177.019 176.300 -0.729 0.000 0.929 41 R CA 0.527 56.202 56.100 -0.707 0.000 1.084 41 R CB -0.749 29.037 30.300 -0.856 0.000 1.105 41 R HN 0.585 nan 8.270 nan 0.000 0.515 42 G N 0.597 109.090 108.800 -0.512 0.000 2.176 42 G HA2 -0.295 3.647 3.960 -0.029 0.000 0.253 42 G HA3 -0.295 3.647 3.960 -0.029 0.000 0.253 42 G C -0.117 174.572 174.900 -0.352 0.000 0.979 42 G CA 0.212 45.088 45.100 -0.373 0.000 0.641 42 G HN 0.542 nan 8.290 nan 0.000 0.530 43 H N 0.436 119.429 119.070 -0.130 0.000 2.607 43 H HA 0.481 5.019 4.556 -0.029 0.000 0.367 43 H C 0.553 175.863 175.328 -0.030 0.000 1.181 43 H CA 0.196 56.195 56.048 -0.082 0.000 1.402 43 H CB 0.882 30.573 29.762 -0.118 0.000 1.474 43 H HN 0.350 nan 8.280 nan 0.000 0.596 44 E N 2.294 122.588 120.200 0.157 0.000 2.105 44 E HA 0.242 4.574 4.350 -0.029 0.000 0.285 44 E C -1.287 175.426 176.600 0.188 0.000 1.055 44 E CA -0.469 56.023 56.400 0.152 0.000 0.843 44 E CB 0.433 30.236 29.700 0.172 0.000 1.067 44 E HN 0.256 nan 8.360 nan 0.000 0.398 45 V N 4.644 124.660 119.914 0.170 0.000 2.604 45 V HA 0.333 4.435 4.120 -0.029 0.000 0.305 45 V C -0.655 175.573 176.094 0.225 0.000 1.043 45 V CA -0.972 61.438 62.300 0.184 0.000 0.888 45 V CB 1.920 33.812 31.823 0.115 0.000 0.995 45 V HN 0.709 nan 8.190 nan 0.000 0.429 46 N N 3.458 122.309 118.700 0.252 0.000 2.524 46 N HA 0.469 5.191 4.740 -0.029 0.000 0.261 46 N C -1.446 174.289 175.510 0.374 0.000 0.998 46 N CA -0.414 52.809 53.050 0.288 0.000 0.915 46 N CB 1.445 40.083 38.487 0.252 0.000 1.187 46 N HN 0.582 nan 8.380 nan 0.000 0.507 47 F N 4.903 124.994 119.950 0.234 0.000 2.385 47 F HA 0.522 5.030 4.527 -0.030 0.000 0.360 47 F C -1.132 174.868 175.800 0.333 0.000 1.122 47 F CA -1.487 56.676 58.000 0.272 0.000 1.090 47 F CB 0.288 39.430 39.000 0.236 0.000 1.150 47 F HN 0.273 nan 8.300 nan 0.000 0.472 48 I N 6.097 126.938 120.570 0.452 0.000 2.509 48 I HA 0.414 4.567 4.170 -0.029 0.000 0.293 48 I C -0.142 176.034 176.117 0.099 0.000 1.020 48 I CA -0.604 60.848 61.300 0.253 0.000 1.088 48 I CB 1.075 39.278 38.000 0.338 0.000 1.267 48 I HN 0.669 nan 8.210 nan 0.000 0.430 49 C N 3.986 123.182 119.300 -0.172 0.000 3.293 49 C HA 0.978 5.420 4.460 -0.029 0.000 0.362 49 C C -1.112 173.428 174.990 -0.750 0.000 1.539 49 C CA 0.226 59.006 59.018 -0.397 0.000 1.201 49 C CB 1.623 29.009 27.740 -0.590 0.000 1.770 49 C HN 1.091 nan 8.230 nan 0.000 0.440 50 A N 1.716 123.923 122.820 -1.023 0.000 2.549 50 A HA 0.582 4.884 4.320 -0.029 0.000 0.291 50 A C -2.222 175.028 177.584 -0.558 0.000 1.034 50 A CA -0.340 51.134 52.037 -0.938 0.000 0.655 50 A CB 0.445 19.211 19.000 -0.389 0.000 1.299 50 A HN 0.734 nan 8.150 nan 0.000 0.427 51 D N 0.950 121.226 120.400 -0.207 0.000 2.264 51 D HA 0.458 5.080 4.640 -0.029 0.000 0.249 51 D C -0.921 175.282 176.300 -0.161 0.000 1.070 51 D CA 0.583 54.581 54.000 -0.003 0.000 0.912 51 D CB 1.379 42.251 40.800 0.121 0.000 1.193 51 D HN 0.436 nan 8.370 nan 0.000 0.427 52 D N 0.998 121.292 120.400 -0.176 0.000 2.380 52 D HA 0.346 4.968 4.640 -0.029 0.000 0.230 52 D C -0.260 175.967 176.300 -0.123 0.000 1.154 52 D CA -0.453 53.373 54.000 -0.289 0.000 0.859 52 D CB 0.821 41.313 40.800 -0.514 0.000 1.045 52 D HN 0.287 nan 8.370 nan 0.000 0.495 53 A N 3.984 126.659 122.820 -0.242 0.000 2.470 53 A HA 0.151 4.454 4.320 -0.029 0.000 0.251 53 A C 0.362 177.948 177.584 0.003 0.000 1.245 53 A CA -0.051 51.921 52.037 -0.108 0.000 0.932 53 A CB -0.083 18.854 19.000 -0.105 0.000 1.037 53 A HN 0.667 nan 8.150 nan 0.000 0.522 54 H N -1.384 117.605 119.070 -0.134 0.000 2.615 54 H HA 0.619 5.156 4.556 -0.032 0.000 0.346 54 H C 0.633 175.826 175.328 -0.225 0.000 1.200 54 H CA -0.227 55.684 56.048 -0.227 0.000 1.264 54 H CB 1.571 31.100 29.762 -0.387 0.000 1.699 54 H HN 0.557 nan 8.280 nan 0.000 0.567 55 G N -0.422 108.187 108.800 -0.318 0.000 2.440 55 G HA2 -0.189 3.753 3.960 -0.029 0.000 0.684 55 G HA3 -0.189 3.753 3.960 -0.029 0.000 0.684 55 G C 0.514 175.137 174.900 -0.461 0.000 1.309 55 G CA -0.203 44.625 45.100 -0.454 0.000 0.931 55 G HN 0.537 nan 8.290 nan 0.000 0.612 56 T N 1.514 115.900 114.554 -0.280 0.000 2.708 56 T HA -0.040 4.292 4.350 -0.029 0.000 0.266 56 T C -0.073 174.534 174.700 -0.156 0.000 1.037 56 T CA 2.525 64.516 62.100 -0.182 0.000 1.146 56 T CB -0.786 68.080 68.868 -0.004 0.000 0.865 56 T HN 0.381 nan 8.240 nan 0.000 0.435 57 P HA -0.020 nan 4.420 nan 0.000 0.216 57 P C 1.483 178.746 177.300 -0.062 0.000 1.153 57 P CA 0.985 64.120 63.100 0.058 0.000 0.858 57 P CB -0.155 31.580 31.700 0.059 0.000 0.789 58 I N -1.802 118.694 120.570 -0.123 0.000 2.252 58 I HA -0.232 3.921 4.170 -0.029 0.000 0.245 58 I C 2.542 178.521 176.117 -0.231 0.000 1.102 58 I CA 1.364 62.569 61.300 -0.158 0.000 1.385 58 I CB -0.411 37.515 38.000 -0.123 0.000 1.064 58 I HN -0.042 nan 8.210 nan 0.000 0.414 59 M N 0.691 120.144 119.600 -0.245 0.000 2.065 59 M HA -0.257 4.206 4.480 -0.029 0.000 0.259 59 M C 2.319 178.483 176.300 -0.227 0.000 1.069 59 M CA 2.032 57.169 55.300 -0.273 0.000 1.110 59 M CB -0.085 32.370 32.600 -0.242 0.000 1.328 59 M HN 0.184 nan 8.290 nan 0.000 0.405 60 L N -0.106 120.993 121.223 -0.208 0.000 2.083 60 L HA -0.234 4.089 4.340 -0.029 0.000 0.209 60 L C 2.566 179.365 176.870 -0.118 0.000 1.083 60 L CA 1.366 56.100 54.840 -0.177 0.000 0.752 60 L CB -0.737 41.180 42.059 -0.236 0.000 0.899 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N 0.430 120.767 120.400 -0.105 0.000 2.026 61 K HA -0.198 4.104 4.320 -0.029 0.000 0.208 61 K C 2.194 178.727 176.600 -0.111 0.000 1.048 61 K CA 1.402 57.639 56.287 -0.082 0.000 0.929 61 K CB -0.119 32.336 32.500 -0.074 0.000 0.713 61 K HN 0.250 nan 8.250 nan 0.000 0.439 62 A N 1.207 123.927 122.820 -0.167 0.000 1.883 62 A HA -0.261 4.041 4.320 -0.029 0.000 0.217 62 A C 2.061 179.561 177.584 -0.141 0.000 1.186 62 A CA 1.804 53.733 52.037 -0.181 0.000 0.624 62 A CB -0.694 18.142 19.000 -0.274 0.000 0.822 62 A HN 0.504 nan 8.150 nan 0.000 0.444 63 Q N -0.705 119.011 119.800 -0.140 0.000 2.061 63 Q HA -0.273 4.050 4.340 -0.029 0.000 0.204 63 Q C 2.339 178.291 176.000 -0.081 0.000 0.984 63 Q CA 1.871 57.609 55.803 -0.108 0.000 0.846 63 Q CB -0.291 28.382 28.738 -0.109 0.000 0.902 63 Q HN 0.798 nan 8.270 nan 0.000 0.421 64 Q N -0.137 119.620 119.800 -0.072 0.000 2.135 64 Q HA -0.152 4.170 4.340 -0.029 0.000 0.204 64 Q C 1.853 177.824 176.000 -0.048 0.000 0.981 64 Q CA 0.810 56.584 55.803 -0.049 0.000 0.856 64 Q CB 0.003 28.721 28.738 -0.034 0.000 0.902 64 Q HN 0.273 nan 8.270 nan 0.000 0.425 65 L N -0.990 120.197 121.223 -0.060 0.000 2.395 65 L HA 0.064 4.386 4.340 -0.029 0.000 0.218 65 L C 1.303 178.140 176.870 -0.055 0.000 1.130 65 L CA 1.605 56.412 54.840 -0.055 0.000 0.826 65 L CB -1.018 41.002 42.059 -0.064 0.000 0.941 65 L HN 0.483 nan 8.230 nan 0.000 0.451 66 G N 1.174 109.936 108.800 -0.062 0.000 2.160 66 G HA2 -0.267 3.676 3.960 -0.029 0.000 0.244 66 G HA3 -0.267 3.676 3.960 -0.029 0.000 0.244 66 G C 0.281 175.144 174.900 -0.062 0.000 1.022 66 G CA 0.613 45.679 45.100 -0.057 0.000 0.741 66 G HN 0.474 nan 8.290 nan 0.000 0.508 67 I N -2.945 117.577 120.570 -0.080 0.000 3.042 67 I HA 0.867 5.020 4.170 -0.029 0.000 0.310 67 I C 0.561 176.608 176.117 -0.117 0.000 1.117 67 I CA -0.753 60.496 61.300 -0.085 0.000 1.003 67 I CB 1.794 39.745 38.000 -0.081 0.000 1.228 67 I HN 0.224 nan 8.210 nan 0.000 0.443 68 T N -0.091 114.395 114.554 -0.112 0.000 2.900 68 T HA 0.291 4.623 4.350 -0.029 0.000 0.307 68 T C -1.865 172.685 174.700 -0.250 0.000 1.065 68 T CA -1.074 60.936 62.100 -0.150 0.000 1.105 68 T CB 0.569 69.380 68.868 -0.094 0.000 0.979 68 T HN 0.568 nan 8.240 nan 0.000 0.544 69 P HA -0.026 nan 4.420 nan 0.000 0.218 69 P C 1.150 178.098 177.300 -0.587 0.000 1.149 69 P CA 0.862 63.521 63.100 -0.735 0.000 0.817 69 P CB 0.066 30.888 31.700 -1.463 0.000 0.785 70 E N -0.256 119.742 120.200 -0.337 0.000 2.110 70 E HA -0.215 4.117 4.350 -0.029 0.000 0.193 70 E C 2.212 178.770 176.600 -0.070 0.000 0.988 70 E CA 1.137 57.489 56.400 -0.080 0.000 0.804 70 E CB -0.677 29.065 29.700 0.070 0.000 0.745 70 E HN 0.368 nan 8.360 nan 0.000 0.458 71 Q N 0.224 119.966 119.800 -0.096 0.000 2.046 71 Q HA -0.161 4.161 4.340 -0.029 0.000 0.200 71 Q C 2.200 178.144 176.000 -0.094 0.000 0.975 71 Q CA 1.573 57.332 55.803 -0.073 0.000 0.836 71 Q CB -0.150 28.547 28.738 -0.068 0.000 0.896 71 Q HN 0.324 nan 8.270 nan 0.000 0.428 72 M N 0.676 120.193 119.600 -0.139 0.000 2.080 72 M HA -0.154 4.309 4.480 -0.029 0.000 0.260 72 M C 2.155 178.375 176.300 -0.134 0.000 1.068 72 M CA 1.934 57.150 55.300 -0.140 0.000 1.109 72 M CB -0.250 32.243 32.600 -0.178 0.000 1.342 72 M HN 0.550 nan 8.290 nan 0.000 0.405 73 I N -2.450 118.033 120.570 -0.146 0.000 2.394 73 I HA 0.003 4.156 4.170 -0.029 0.000 0.251 73 I C 2.124 178.194 176.117 -0.078 0.000 1.136 73 I CA 1.543 62.779 61.300 -0.107 0.000 1.425 73 I CB -1.379 36.584 38.000 -0.062 0.000 1.079 73 I HN 0.280 nan 8.210 nan 0.000 0.425 74 G N 1.161 109.930 108.800 -0.053 0.000 2.418 74 G HA2 -0.186 3.756 3.960 -0.029 0.000 0.217 74 G HA3 -0.186 3.756 3.960 -0.029 0.000 0.217 74 G C 1.502 176.369 174.900 -0.055 0.000 1.158 74 G CA 0.854 45.936 45.100 -0.030 0.000 0.771 74 G HN 0.569 nan 8.290 nan 0.000 0.545 75 E N -0.581 119.576 120.200 -0.073 0.000 2.072 75 E HA -0.099 4.233 4.350 -0.029 0.000 0.191 75 E C 2.328 178.854 176.600 -0.124 0.000 0.985 75 E CA 1.108 57.460 56.400 -0.080 0.000 0.801 75 E CB -0.173 29.484 29.700 -0.073 0.000 0.750 75 E HN 0.390 nan 8.360 nan 0.000 0.452 76 M N 0.696 120.191 119.600 -0.176 0.000 2.200 76 M HA -0.089 4.374 4.480 -0.029 0.000 0.265 76 M C 2.249 178.281 176.300 -0.446 0.000 1.066 76 M CA 1.240 56.345 55.300 -0.324 0.000 1.127 76 M CB -0.207 32.173 32.600 -0.366 0.000 1.379 76 M HN -0.041 nan 8.290 nan 0.000 0.420 77 S N -0.515 115.034 115.700 -0.253 0.000 2.370 77 S HA -0.212 4.240 4.470 -0.029 0.000 0.226 77 S C 2.052 176.591 174.600 -0.101 0.000 1.033 77 S CA 1.548 59.671 58.200 -0.128 0.000 1.011 77 S CB -0.384 62.811 63.200 -0.007 0.000 0.852 77 S HN 0.633 nan 8.310 nan 0.000 0.457 78 Q N 1.124 120.872 119.800 -0.087 0.000 2.079 78 Q HA -0.085 4.238 4.340 -0.029 0.000 0.200 78 Q C 2.116 178.072 176.000 -0.073 0.000 0.974 78 Q CA 1.786 57.552 55.803 -0.062 0.000 0.840 78 Q CB -0.578 28.136 28.738 -0.040 0.000 0.898 78 Q HN 0.810 nan 8.270 nan 0.000 0.430 79 E N -0.833 119.311 120.200 -0.093 0.000 2.051 79 E HA -0.216 4.116 4.350 -0.029 0.000 0.192 79 E C 1.841 178.412 176.600 -0.047 0.000 0.991 79 E CA 1.079 57.441 56.400 -0.064 0.000 0.799 79 E CB -0.144 29.520 29.700 -0.061 0.000 0.748 79 E HN 0.596 nan 8.360 nan 0.000 0.449 80 H N -0.135 118.809 119.070 -0.210 0.000 2.319 80 H HA -0.130 4.408 4.556 -0.030 0.000 0.299 80 H C 2.424 177.513 175.328 -0.398 0.000 1.092 80 H CA 1.441 57.266 56.048 -0.372 0.000 1.302 80 H CB 0.098 29.728 29.762 -0.219 0.000 1.373 80 H HN 0.300 nan 8.280 nan 0.000 0.497 81 Q N -0.195 119.510 119.800 -0.159 0.000 2.167 81 Q HA -0.094 4.229 4.340 -0.029 0.000 0.202 81 Q C 2.276 178.258 176.000 -0.030 0.000 0.970 81 Q CA 1.514 57.218 55.803 -0.165 0.000 0.855 81 Q CB 0.100 28.696 28.738 -0.237 0.000 0.911 81 Q HN 0.394 nan 8.270 nan 0.000 0.438 82 T N 1.342 115.870 114.554 -0.045 0.000 2.708 82 T HA -0.152 4.181 4.350 -0.029 0.000 0.266 82 T C 1.113 175.814 174.700 0.002 0.000 1.037 82 T CA 1.573 63.667 62.100 -0.010 0.000 1.146 82 T CB -0.279 68.578 68.868 -0.019 0.000 0.865 82 T HN 0.258 nan 8.240 nan 0.000 0.435 83 D N 0.599 120.957 120.400 -0.069 0.000 2.097 83 D HA -0.015 4.608 4.640 -0.029 0.000 0.195 83 D C 1.886 178.253 176.300 0.112 0.000 0.989 83 D CA 0.974 54.951 54.000 -0.038 0.000 0.827 83 D CB -0.570 40.103 40.800 -0.211 0.000 0.966 83 D HN 0.432 nan 8.370 nan 0.000 0.456 84 F N 1.392 121.398 119.950 0.094 0.000 2.171 84 F HA -0.147 4.362 4.527 -0.029 0.000 0.300 84 F C 2.554 178.454 175.800 0.167 0.000 1.090 84 F CA 0.687 58.772 58.000 0.143 0.000 1.293 84 F CB -0.165 38.930 39.000 0.159 0.000 1.013 84 F HN -0.066 nan 8.300 nan 0.000 0.486 85 A N 0.366 123.357 122.820 0.285 0.000 1.972 85 A HA -0.087 4.215 4.320 -0.029 0.000 0.219 85 A C 2.436 180.106 177.584 0.143 0.000 1.169 85 A CA 1.640 53.787 52.037 0.183 0.000 0.635 85 A CB -1.504 17.570 19.000 0.123 0.000 0.810 85 A HN 0.404 nan 8.150 nan 0.000 0.446 86 G N -1.977 106.897 108.800 0.124 0.000 2.471 86 G HA2 -0.053 3.889 3.960 -0.029 0.000 0.219 86 G HA3 -0.053 3.889 3.960 -0.029 0.000 0.219 86 G C 0.939 175.801 174.900 -0.064 0.000 1.125 86 G CA 0.658 45.764 45.100 0.009 0.000 0.775 86 G HN 0.462 nan 8.290 nan 0.000 0.548 87 F N 0.395 120.425 119.950 0.132 0.000 2.660 87 F HA 0.243 4.752 4.527 -0.029 0.000 0.302 87 F C 0.767 176.638 175.800 0.118 0.000 1.103 87 F CA -0.537 57.547 58.000 0.141 0.000 1.340 87 F CB -0.415 38.679 39.000 0.157 0.000 1.048 87 F HN 0.093 nan 8.300 nan 0.000 0.551 88 N N 0.883 119.711 118.700 0.214 0.000 2.727 88 N HA -0.185 4.538 4.740 -0.029 0.000 0.249 88 N C -0.954 174.624 175.510 0.114 0.000 1.048 88 N CA -0.034 53.101 53.050 0.141 0.000 0.714 88 N CB -1.003 37.556 38.487 0.119 0.000 0.959 88 N HN 0.008 nan 8.380 nan 0.000 0.544 89 I N 1.111 121.727 120.570 0.076 0.000 2.363 89 I HA 0.027 4.179 4.170 -0.029 0.000 0.292 89 I C 1.240 177.141 176.117 -0.359 0.000 1.075 89 I CA 0.045 61.261 61.300 -0.139 0.000 1.333 89 I CB 0.373 38.201 38.000 -0.287 0.000 1.415 89 I HN 0.249 nan 8.210 nan 0.000 0.502 90 S N 6.116 121.758 115.700 -0.095 0.000 3.122 90 S HA 0.158 4.611 4.470 -0.029 0.000 0.249 90 S C 0.118 174.753 174.600 0.058 0.000 1.334 90 S CA -0.574 57.643 58.200 0.029 0.000 1.251 90 S CB -1.140 62.144 63.200 0.141 0.000 1.034 90 S HN 0.360 nan 8.310 nan 0.000 0.478 91 Y N 1.393 121.682 120.300 -0.018 0.000 2.683 91 Y HA 0.024 4.557 4.550 -0.028 0.000 0.340 91 Y C 1.487 177.438 175.900 0.084 0.000 1.245 91 Y CA -0.177 57.831 58.100 -0.153 0.000 1.485 91 Y CB 0.373 38.747 38.460 -0.144 0.000 1.328 91 Y HN 0.339 nan 8.280 nan 0.000 0.603 92 D N 0.686 121.273 120.400 0.312 0.000 2.249 92 D HA -0.052 4.570 4.640 -0.029 0.000 0.205 92 D C -0.018 176.407 176.300 0.208 0.000 0.962 92 D CA 1.100 55.247 54.000 0.246 0.000 0.860 92 D CB 0.193 41.146 40.800 0.254 0.000 0.955 92 D HN 0.466 nan 8.370 nan 0.000 0.505 93 N N -0.885 117.944 118.700 0.215 0.000 2.431 93 N HA 0.119 4.842 4.740 -0.029 0.000 0.275 93 N C -2.180 173.389 175.510 0.099 0.000 1.091 93 N CA -0.508 52.632 53.050 0.150 0.000 0.922 93 N CB 1.436 39.983 38.487 0.099 0.000 1.666 93 N HN -0.148 nan 8.380 nan 0.000 0.484 94 Y N 2.738 123.024 120.300 -0.024 0.000 2.363 94 Y HA 0.398 4.931 4.550 -0.027 0.000 0.325 94 Y C -0.482 175.451 175.900 0.054 0.000 0.984 94 Y CA -0.385 57.645 58.100 -0.117 0.000 1.248 94 Y CB 0.403 38.730 38.460 -0.221 0.000 1.116 94 Y HN 0.777 nan 8.280 nan 0.000 0.470 95 H N 1.777 120.737 119.070 -0.184 0.000 3.787 95 H HA 0.724 5.261 4.556 -0.032 0.000 0.292 95 H C -1.055 174.225 175.328 -0.081 0.000 1.590 95 H CA -0.422 55.593 56.048 -0.054 0.000 1.496 95 H CB 1.809 31.541 29.762 -0.050 0.000 0.861 95 H HN 0.418 nan 8.280 nan 0.000 0.793 96 S N -1.404 113.981 115.700 -0.525 0.000 2.541 96 S HA 0.259 4.711 4.470 -0.029 0.000 0.271 96 S C 0.545 174.922 174.600 -0.372 0.000 1.133 96 S CA 0.004 57.975 58.200 -0.382 0.000 0.876 96 S CB 0.764 63.776 63.200 -0.313 0.000 1.105 96 S HN 0.802 nan 8.310 nan 0.000 0.470 97 T N 0.534 114.887 114.554 -0.335 0.000 2.962 97 T HA -0.052 4.281 4.350 -0.029 0.000 0.270 97 T C 0.758 175.229 174.700 -0.381 0.000 1.088 97 T CA 1.256 63.132 62.100 -0.372 0.000 1.127 97 T CB -0.517 68.031 68.868 -0.533 0.000 0.883 97 T HN 0.666 nan 8.240 nan 0.000 0.493 98 H N 2.195 120.992 119.070 -0.456 0.000 2.788 98 H HA 0.554 5.092 4.556 -0.030 0.000 0.254 98 H C -0.352 174.957 175.328 -0.032 0.000 1.541 98 H CA -0.525 55.386 56.048 -0.227 0.000 1.295 98 H CB -0.438 29.249 29.762 -0.124 0.000 1.592 98 H HN 0.449 nan 8.280 nan 0.000 0.545 99 S N 1.782 117.446 115.700 -0.060 0.000 2.570 99 S HA 0.221 4.674 4.470 -0.029 0.000 0.270 99 S C 0.516 175.114 174.600 -0.003 0.000 1.149 99 S CA -1.005 57.141 58.200 -0.089 0.000 0.837 99 S CB 1.717 64.803 63.200 -0.190 0.000 1.124 99 S HN 0.318 nan 8.310 nan 0.000 0.465 100 E N 1.124 121.308 120.200 -0.028 0.000 2.106 100 E HA -0.084 4.248 4.350 -0.029 0.000 0.192 100 E C 1.441 177.990 176.600 -0.085 0.000 0.984 100 E CA 1.459 57.812 56.400 -0.079 0.000 0.806 100 E CB -0.265 29.400 29.700 -0.059 0.000 0.750 100 E HN 0.775 nan 8.360 nan 0.000 0.458 101 E N 0.631 120.825 120.200 -0.009 0.000 2.077 101 E HA -0.161 4.172 4.350 -0.029 0.000 0.193 101 E C 1.870 178.429 176.600 -0.069 0.000 0.989 101 E CA 1.165 57.535 56.400 -0.050 0.000 0.800 101 E CB -0.251 29.445 29.700 -0.007 0.000 0.746 101 E HN 0.092 nan 8.360 nan 0.000 0.452 102 N N 0.421 119.125 118.700 0.007 0.000 2.188 102 N HA -0.129 4.593 4.740 -0.029 0.000 0.184 102 N C 1.613 177.052 175.510 -0.118 0.000 1.018 102 N CA 0.971 54.046 53.050 0.042 0.000 0.858 102 N CB 0.034 38.633 38.487 0.186 0.000 0.989 102 N HN 0.046 nan 8.380 nan 0.000 0.426 103 R N 0.385 120.612 120.500 -0.455 0.000 2.070 103 R HA -0.103 4.219 4.340 -0.029 0.000 0.233 103 R C 1.976 177.968 176.300 -0.513 0.000 1.137 103 R CA 1.647 57.058 56.100 -1.148 0.000 0.945 103 R CB -0.168 29.498 30.300 -1.057 0.000 0.845 103 R HN 0.376 nan 8.270 nan 0.000 0.430 104 Q N 0.081 119.700 119.800 -0.302 0.000 2.124 104 Q HA -0.122 4.201 4.340 -0.029 0.000 0.202 104 Q C 2.239 178.159 176.000 -0.133 0.000 0.977 104 Q CA 1.443 57.136 55.803 -0.183 0.000 0.850 104 Q CB 0.011 28.663 28.738 -0.144 0.000 0.901 104 Q HN 0.388 nan 8.270 nan 0.000 0.429 105 L N -0.318 120.821 121.223 -0.140 0.000 2.109 105 L HA -0.139 4.183 4.340 -0.029 0.000 0.207 105 L C 2.384 179.206 176.870 -0.079 0.000 1.086 105 L CA 0.712 55.495 54.840 -0.095 0.000 0.760 105 L CB -0.203 41.779 42.059 -0.128 0.000 0.910 105 L HN 0.108 nan 8.230 nan 0.000 0.437 106 S N -0.415 115.211 115.700 -0.123 0.000 2.368 106 S HA -0.189 4.263 4.470 -0.029 0.000 0.225 106 S C 1.844 176.338 174.600 -0.177 0.000 1.030 106 S CA 1.214 59.304 58.200 -0.182 0.000 0.999 106 S CB -0.152 62.965 63.200 -0.138 0.000 0.844 106 S HN 0.431 nan 8.310 nan 0.000 0.459 107 E N 0.832 120.992 120.200 -0.066 0.000 2.110 107 E HA -0.104 4.229 4.350 -0.029 0.000 0.193 107 E C 2.111 178.775 176.600 0.107 0.000 0.988 107 E CA 0.739 57.190 56.400 0.086 0.000 0.804 107 E CB -0.219 29.500 29.700 0.031 0.000 0.745 107 E HN 0.413 nan 8.360 nan 0.000 0.458 108 L N 0.906 122.161 121.223 0.053 0.000 1.976 108 L HA -0.197 4.126 4.340 -0.029 0.000 0.209 108 L C 2.317 179.258 176.870 0.120 0.000 1.071 108 L CA 1.349 56.242 54.840 0.088 0.000 0.746 108 L CB -0.172 41.949 42.059 0.102 0.000 0.890 108 L HN 0.120 nan 8.230 nan 0.000 0.432 109 I N -0.965 119.676 120.570 0.120 0.000 2.163 109 I HA -0.362 3.791 4.170 -0.029 0.000 0.243 109 I C 2.490 178.668 176.117 0.102 0.000 1.085 109 I CA 1.740 63.120 61.300 0.134 0.000 1.347 109 I CB -0.448 37.608 38.000 0.094 0.000 1.044 109 I HN 0.394 nan 8.210 nan 0.000 0.408 110 Y N 1.900 122.162 120.300 -0.064 0.000 2.145 110 Y HA -0.342 4.251 4.550 0.072 0.000 0.286 110 Y C 2.884 178.829 175.900 0.075 0.000 1.145 110 Y CA 1.844 59.934 58.100 -0.017 0.000 1.148 110 Y CB -0.552 37.889 38.460 -0.031 0.000 0.981 110 Y HN 0.277 nan 8.280 nan 0.000 0.507 111 S N 0.335 116.048 115.700 0.023 0.000 2.370 111 S HA -0.245 4.208 4.470 -0.029 0.000 0.226 111 S C 2.053 176.615 174.600 -0.062 0.000 1.033 111 S CA 1.403 59.559 58.200 -0.073 0.000 1.011 111 S CB -0.648 62.575 63.200 0.038 0.000 0.852 111 S HN 0.569 nan 8.310 nan 0.000 0.457 112 R N 0.923 121.434 120.500 0.019 0.000 2.081 112 R HA 0.124 4.446 4.340 -0.029 0.000 0.235 112 R C 2.478 178.840 176.300 0.103 0.000 1.131 112 R CA 1.517 57.651 56.100 0.057 0.000 0.960 112 R CB -0.722 29.629 30.300 0.085 0.000 0.856 112 R HN 0.418 nan 8.270 nan 0.000 0.436 113 L N 0.853 122.154 121.223 0.131 0.000 2.046 113 L HA -0.202 4.120 4.340 -0.029 0.000 0.208 113 L C 2.696 179.671 176.870 0.175 0.000 1.077 113 L CA 1.444 56.468 54.840 0.307 0.000 0.747 113 L CB -0.426 41.814 42.059 0.302 0.000 0.896 113 L HN 0.211 nan 8.230 nan 0.000 0.432 114 K N 0.074 120.420 120.400 -0.091 0.000 2.031 114 K HA -0.203 4.099 4.320 -0.029 0.000 0.205 114 K C 2.136 178.685 176.600 -0.086 0.000 1.049 114 K CA 1.130 57.328 56.287 -0.149 0.000 0.939 114 K CB -0.032 32.228 32.500 -0.401 0.000 0.717 114 K HN 0.099 nan 8.250 nan 0.000 0.438 115 E N 0.851 121.006 120.200 -0.075 0.000 2.209 115 E HA -0.173 4.159 4.350 -0.029 0.000 0.196 115 E C 0.953 177.502 176.600 -0.085 0.000 0.993 115 E CA 0.913 57.278 56.400 -0.058 0.000 0.819 115 E CB -0.009 29.671 29.700 -0.034 0.000 0.745 115 E HN 0.304 nan 8.360 nan 0.000 0.477 116 N N -0.666 117.977 118.700 -0.095 0.000 2.398 116 N HA 0.016 4.738 4.740 -0.029 0.000 0.188 116 N C 0.894 176.021 175.510 -0.637 0.000 1.122 116 N CA 0.899 53.803 53.050 -0.244 0.000 0.866 116 N CB 0.807 39.281 38.487 -0.022 0.000 0.970 116 N HN 0.287 nan 8.380 nan 0.000 0.462 117 G N -0.056 108.497 108.800 -0.412 0.000 2.157 117 G HA2 -0.270 3.672 3.960 -0.029 0.000 0.239 117 G HA3 -0.270 3.672 3.960 -0.029 0.000 0.239 117 G C 0.473 175.177 174.900 -0.327 0.000 0.982 117 G CA -0.162 44.703 45.100 -0.392 0.000 0.650 117 G HN 0.409 nan 8.290 nan 0.000 0.527 118 F N 0.297 120.339 119.950 0.153 0.000 2.727 118 F HA 0.451 4.945 4.527 -0.054 0.000 0.302 118 F C 0.908 176.876 175.800 0.280 0.000 1.097 118 F CA -0.368 57.770 58.000 0.229 0.000 1.330 118 F CB 0.494 39.760 39.000 0.443 0.000 1.084 118 F HN 0.020 nan 8.300 nan 0.000 0.578 119 I N 2.336 123.105 120.570 0.332 0.000 2.362 119 I HA 0.264 4.416 4.170 -0.029 0.000 0.289 119 I C -0.289 176.017 176.117 0.316 0.000 0.994 119 I CA -0.730 60.792 61.300 0.370 0.000 1.158 119 I CB 1.211 39.387 38.000 0.293 0.000 1.315 119 I HN -0.022 nan 8.210 nan 0.000 0.451 120 K N 5.522 126.139 120.400 0.362 0.000 2.267 120 K HA 0.523 4.826 4.320 -0.029 0.000 0.246 120 K C -0.797 175.979 176.600 0.293 0.000 0.954 120 K CA -0.840 55.603 56.287 0.260 0.000 0.824 120 K CB 2.026 34.627 32.500 0.169 0.000 1.167 120 K HN 0.449 nan 8.250 nan 0.000 0.431 121 N N 1.057 119.837 118.700 0.134 0.000 2.362 121 N HA 0.474 5.196 4.740 -0.029 0.000 0.298 121 N C -0.895 174.616 175.510 0.001 0.000 1.048 121 N CA -0.864 52.188 53.050 0.004 0.000 0.858 121 N CB 2.058 40.465 38.487 -0.133 0.000 1.218 121 N HN 0.396 nan 8.380 nan 0.000 0.488 122 R N 0.845 121.376 120.500 0.052 0.000 2.604 122 R HA 0.354 4.677 4.340 -0.029 0.000 0.270 122 R C -1.479 174.859 176.300 0.063 0.000 1.052 122 R CA -0.490 55.600 56.100 -0.018 0.000 0.902 122 R CB 1.523 31.680 30.300 -0.238 0.000 1.233 122 R HN 0.484 nan 8.270 nan 0.000 0.455 123 T N 4.975 119.532 114.554 0.005 0.000 2.856 123 T HA 0.445 4.777 4.350 -0.029 0.000 0.292 123 T C 0.236 174.945 174.700 0.015 0.000 0.980 123 T CA -0.338 61.776 62.100 0.022 0.000 1.091 123 T CB 0.365 69.232 68.868 -0.000 0.000 0.936 123 T HN 0.476 nan 8.240 nan 0.000 0.503 124 I N -0.527 120.046 120.570 0.005 0.000 3.206 124 I HA 0.865 5.017 4.170 -0.029 0.000 0.313 124 I C -0.283 175.807 176.117 -0.045 0.000 1.103 124 I CA -1.193 60.080 61.300 -0.045 0.000 0.985 124 I CB 2.400 40.326 38.000 -0.124 0.000 1.240 124 I HN 0.568 nan 8.210 nan 0.000 0.464 125 S N 1.815 117.499 115.700 -0.026 0.000 2.473 125 S HA 0.632 5.084 4.470 -0.029 0.000 0.307 125 S C -0.876 173.749 174.600 0.042 0.000 1.094 125 S CA -0.456 57.762 58.200 0.030 0.000 1.070 125 S CB 1.681 64.909 63.200 0.048 0.000 1.019 125 S HN 0.887 nan 8.310 nan 0.000 0.480 126 Q N 3.030 122.915 119.800 0.143 0.000 2.416 126 Q HA 0.524 4.847 4.340 -0.029 0.000 0.281 126 Q C -1.459 174.770 176.000 0.381 0.000 1.067 126 Q CA -0.942 54.979 55.803 0.197 0.000 0.809 126 Q CB 1.605 30.389 28.738 0.076 0.000 1.418 126 Q HN 0.847 nan 8.270 nan 0.000 0.411 127 L N 2.963 124.362 121.223 0.295 0.000 2.490 127 L HA 0.171 4.494 4.340 -0.029 0.000 0.274 127 L C -0.726 176.353 176.870 0.349 0.000 1.201 127 L CA 0.267 55.267 54.840 0.267 0.000 0.869 127 L CB 0.108 42.275 42.059 0.179 0.000 1.123 127 L HN 0.582 nan 8.230 nan 0.000 0.484 128 Y N 2.579 122.900 120.300 0.035 0.000 2.477 128 Y HA 0.284 4.815 4.550 -0.030 0.000 0.347 128 Y C -0.589 175.235 175.900 -0.127 0.000 0.981 128 Y CA -1.166 56.822 58.100 -0.188 0.000 1.033 128 Y CB 1.675 39.856 38.460 -0.465 0.000 1.245 128 Y HN 0.492 nan 8.280 nan 0.000 0.455 129 D N 7.677 127.676 120.400 -0.669 0.000 2.396 129 D HA 0.269 4.891 4.640 -0.029 0.000 0.225 129 D C -2.005 173.882 176.300 -0.688 0.000 1.121 129 D CA -2.513 51.199 54.000 -0.481 0.000 0.853 129 D CB 1.897 42.503 40.800 -0.324 0.000 1.043 129 D HN 0.376 nan 8.370 nan 0.000 0.500 130 P HA -0.072 nan 4.420 nan 0.000 0.225 130 P C 1.001 178.244 177.300 -0.095 0.000 1.156 130 P CA 0.639 63.686 63.100 -0.087 0.000 0.787 130 P CB 0.736 32.472 31.700 0.060 0.000 0.802 131 E N 0.702 120.828 120.200 -0.123 0.000 2.042 131 E HA -0.151 4.181 4.350 -0.029 0.000 0.189 131 E C 2.132 178.666 176.600 -0.109 0.000 0.974 131 E CA 0.788 57.136 56.400 -0.087 0.000 0.806 131 E CB -0.067 29.592 29.700 -0.068 0.000 0.769 131 E HN -0.124 nan 8.360 nan 0.000 0.451 132 K N 0.123 120.430 120.400 -0.155 0.000 2.103 132 K HA -0.025 4.277 4.320 -0.029 0.000 0.204 132 K C 0.590 177.084 176.600 -0.177 0.000 1.052 132 K CA 1.363 57.559 56.287 -0.152 0.000 0.945 132 K CB -0.083 32.317 32.500 -0.167 0.000 0.722 132 K HN 0.282 nan 8.250 nan 0.000 0.443 133 G N 1.201 109.823 108.800 -0.296 0.000 2.520 133 G HA2 -0.185 3.757 3.960 -0.029 0.000 0.264 133 G HA3 -0.185 3.757 3.960 -0.029 0.000 0.264 133 G C -0.316 174.386 174.900 -0.330 0.000 1.140 133 G CA 0.357 45.285 45.100 -0.287 0.000 1.012 133 G HN 0.486 nan 8.290 nan 0.000 0.511 134 M N -1.643 117.567 119.600 -0.651 0.000 2.471 134 M HA 0.795 5.257 4.480 -0.029 0.000 0.284 134 M C -1.017 175.041 176.300 -0.403 0.000 1.203 134 M CA -1.206 53.888 55.300 -0.344 0.000 0.915 134 M CB 1.268 33.767 32.600 -0.167 0.000 1.734 134 M HN -0.049 nan 8.290 nan 0.000 0.485 135 F N 2.176 122.167 119.950 0.068 0.000 2.459 135 F HA 0.479 4.989 4.527 -0.027 0.000 0.346 135 F C -0.147 175.690 175.800 0.061 0.000 1.128 135 F CA 0.128 58.222 58.000 0.158 0.000 1.268 135 F CB 0.774 39.903 39.000 0.214 0.000 1.161 135 F HN 0.431 nan 8.300 nan 0.000 0.583 136 L N 4.953 126.349 121.223 0.289 0.000 2.305 136 L HA 0.421 4.744 4.340 -0.029 0.000 0.284 136 L C -2.290 174.743 176.870 0.272 0.000 1.013 136 L CA -2.135 52.837 54.840 0.221 0.000 0.819 136 L CB 1.404 43.571 42.059 0.179 0.000 1.227 136 L HN 0.369 nan 8.230 nan 0.000 0.417 137 P HA 0.063 nan 4.420 nan 0.000 0.270 137 P C -0.061 177.404 177.300 0.275 0.000 1.223 137 P CA -0.335 62.948 63.100 0.305 0.000 0.785 137 P CB 0.737 32.682 31.700 0.409 0.000 0.923 138 D N 1.210 121.719 120.400 0.181 0.000 2.149 138 D HA -0.206 4.416 4.640 -0.029 0.000 0.194 138 D C 1.742 178.102 176.300 0.100 0.000 1.001 138 D CA 1.474 55.553 54.000 0.132 0.000 0.849 138 D CB -0.319 40.535 40.800 0.091 0.000 0.939 138 D HN 0.542 nan 8.370 nan 0.000 0.449 139 R N -0.230 120.283 120.500 0.022 0.000 2.280 139 R HA -0.028 4.295 4.340 -0.029 0.000 0.207 139 R C 1.010 177.150 176.300 -0.266 0.000 1.043 139 R CA 0.714 56.719 56.100 -0.158 0.000 1.006 139 R CB -0.445 29.668 30.300 -0.312 0.000 0.885 139 R HN 0.103 nan 8.270 nan 0.000 0.467 140 F N 0.766 120.796 119.950 0.134 0.000 2.641 140 F HA 0.298 4.807 4.527 -0.030 0.000 0.302 140 F C -0.131 175.718 175.800 0.081 0.000 1.098 140 F CA -0.496 57.574 58.000 0.117 0.000 1.318 140 F CB 1.048 40.096 39.000 0.080 0.000 1.035 140 F HN -0.219 nan 8.300 nan 0.000 0.551 141 V N 1.122 121.141 119.914 0.176 0.000 2.459 141 V HA 0.430 4.533 4.120 -0.029 0.000 0.295 141 V C -0.184 175.896 176.094 -0.024 0.000 1.029 141 V CA -1.062 61.289 62.300 0.085 0.000 0.874 141 V CB 1.896 33.777 31.823 0.096 0.000 0.985 141 V HN 0.139 nan 8.190 nan 0.000 0.438 142 K N 2.831 123.152 120.400 -0.131 0.000 2.443 142 K HA 0.918 5.220 4.320 -0.029 0.000 0.251 142 K C -0.279 176.219 176.600 -0.171 0.000 0.972 142 K CA -0.032 56.067 56.287 -0.313 0.000 0.833 142 K CB 2.631 34.708 32.500 -0.706 0.000 1.317 142 K HN 0.951 nan 8.250 nan 0.000 0.441 143 G N 0.095 108.805 108.800 -0.151 0.000 2.356 143 G HA2 0.219 4.162 3.960 -0.029 0.000 0.281 143 G HA3 0.219 4.162 3.960 -0.029 0.000 0.281 143 G C -1.448 173.412 174.900 -0.067 0.000 1.246 143 G CA -0.171 44.876 45.100 -0.089 0.000 0.889 143 G HN 0.717 nan 8.290 nan 0.000 0.486 144 T N -1.965 112.551 114.554 -0.064 0.000 2.823 144 T HA 0.479 4.812 4.350 -0.029 0.000 0.279 144 T C 0.346 174.985 174.700 -0.102 0.000 0.998 144 T CA -0.001 62.065 62.100 -0.058 0.000 0.994 144 T CB 0.873 69.714 68.868 -0.046 0.000 0.960 144 T HN 1.619 nan 8.240 nan 0.000 0.448 145 C N 8.019 127.271 119.300 -0.080 0.000 2.633 145 C HA 0.350 4.792 4.460 -0.029 0.000 0.415 145 C C -0.520 174.343 174.990 -0.212 0.000 1.393 145 C CA -1.387 57.528 59.018 -0.172 0.000 1.700 145 C CB 0.054 27.796 27.740 0.003 0.000 2.541 145 C HN 0.820 nan 8.230 nan 0.000 0.603 146 P HA -0.084 nan 4.420 nan 0.000 0.223 146 P C 0.937 178.158 177.300 -0.132 0.000 1.151 146 P CA 1.517 64.476 63.100 -0.235 0.000 0.787 146 P CB 0.064 31.583 31.700 -0.301 0.000 0.788 147 K N 0.089 120.425 120.400 -0.107 0.000 2.063 147 K HA 0.017 4.319 4.320 -0.029 0.000 0.204 147 K C 2.267 178.859 176.600 -0.014 0.000 1.039 147 K CA 1.521 57.790 56.287 -0.030 0.000 0.957 147 K CB -1.272 31.242 32.500 0.023 0.000 0.764 147 K HN 0.296 nan 8.250 nan 0.000 0.447 148 C N 0.754 120.052 119.300 -0.004 0.000 2.906 148 C HA 0.361 4.803 4.460 -0.029 0.000 0.274 148 C C 0.284 175.271 174.990 -0.004 0.000 1.257 148 C CA -0.429 58.592 59.018 0.006 0.000 1.695 148 C CB -0.150 27.605 27.740 0.024 0.000 1.958 148 C HN 0.380 nan 8.230 nan 0.000 0.619 149 K N 0.913 121.301 120.400 -0.021 0.000 3.281 149 K HA -0.140 4.163 4.320 -0.029 0.000 0.295 149 K C -0.030 176.563 176.600 -0.012 0.000 1.233 149 K CA 1.069 57.342 56.287 -0.025 0.000 0.866 149 K CB -2.601 29.887 32.500 -0.021 0.000 1.265 149 K HN 0.669 nan 8.250 nan 0.000 0.482 150 S N 2.158 117.859 115.700 0.001 0.000 2.528 150 S HA 0.319 4.771 4.470 -0.029 0.000 0.277 150 S C -1.660 172.945 174.600 0.008 0.000 1.297 150 S CA -0.848 57.360 58.200 0.013 0.000 1.052 150 S CB 1.238 64.457 63.200 0.031 0.000 0.917 150 S HN 0.100 nan 8.310 nan 0.000 0.492 151 P HA 0.298 nan 4.420 nan 0.000 0.278 151 P C -0.410 176.891 177.300 0.001 0.000 1.266 151 P CA -0.163 62.933 63.100 -0.007 0.000 0.807 151 P CB 0.193 31.888 31.700 -0.008 0.000 1.094 152 D N -1.900 118.482 120.400 -0.031 0.000 2.746 152 D HA -0.129 4.494 4.640 -0.029 0.000 0.236 152 D C -0.472 175.818 176.300 -0.016 0.000 1.129 152 D CA 0.987 54.958 54.000 -0.050 0.000 0.691 152 D CB -0.797 40.020 40.800 0.028 0.000 1.077 152 D HN 0.202 nan 8.370 nan 0.000 0.432 153 Q N 0.012 119.795 119.800 -0.029 0.000 2.222 153 Q HA 0.470 4.793 4.340 -0.029 0.000 0.252 153 Q C -0.524 175.474 176.000 -0.003 0.000 0.926 153 Q CA -0.175 55.679 55.803 0.086 0.000 0.899 153 Q CB 1.037 29.859 28.738 0.140 0.000 1.250 153 Q HN 0.313 nan 8.270 nan 0.000 0.441 154 Y N -0.380 119.946 120.300 0.042 0.000 2.377 154 Y HA 0.520 5.052 4.550 -0.030 0.000 0.339 154 Y C 1.135 177.042 175.900 0.012 0.000 1.011 154 Y CA 0.472 58.582 58.100 0.016 0.000 1.093 154 Y CB 1.684 40.123 38.460 -0.035 0.000 1.201 154 Y HN 0.873 nan 8.280 nan 0.000 0.455 155 G N 2.563 111.453 108.800 0.150 0.000 2.528 155 G HA2 -0.339 3.603 3.960 -0.029 0.000 0.262 155 G HA3 -0.339 3.603 3.960 -0.029 0.000 0.262 155 G C 0.219 175.149 174.900 0.050 0.000 1.200 155 G CA 0.344 45.497 45.100 0.090 0.000 0.951 155 G HN 0.839 nan 8.290 nan 0.000 0.566 156 D N 1.050 121.411 120.400 -0.064 0.000 2.336 156 D HA 0.295 4.917 4.640 -0.029 0.000 0.228 156 D C 0.584 176.516 176.300 -0.613 0.000 1.120 156 D CA 0.675 54.526 54.000 -0.249 0.000 0.839 156 D CB -0.765 39.962 40.800 -0.122 0.000 0.932 156 D HN 1.021 nan 8.370 nan 0.000 0.509 157 N N -1.823 116.601 118.700 -0.460 0.000 2.591 157 N HA 0.284 5.006 4.740 -0.029 0.000 0.263 157 N C -1.809 173.626 175.510 -0.125 0.000 1.308 157 N CA -1.028 51.749 53.050 -0.454 0.000 0.837 157 N CB 1.573 39.931 38.487 -0.214 0.000 1.548 157 N HN 0.011 nan 8.380 nan 0.000 0.493 158 C N 0.960 120.262 119.300 0.004 0.000 2.281 158 C HA 0.398 4.840 4.460 -0.029 0.000 0.325 158 C C 0.946 175.980 174.990 0.075 0.000 1.282 158 C CA -0.354 58.750 59.018 0.142 0.000 1.640 158 C CB -0.255 27.627 27.740 0.236 0.000 2.288 158 C HN 0.926 nan 8.230 nan 0.000 0.507 159 E N 2.780 123.023 120.200 0.073 0.000 2.494 159 E HA -0.053 4.279 4.350 -0.029 0.000 0.193 159 E C 1.430 178.057 176.600 0.046 0.000 1.074 159 E CA 0.397 56.825 56.400 0.046 0.000 0.867 159 E CB 0.469 30.192 29.700 0.039 0.000 0.924 159 E HN 0.759 nan 8.360 nan 0.000 0.502 160 V N -1.249 118.699 119.914 0.058 0.000 3.013 160 V HA -0.020 4.082 4.120 -0.029 0.000 0.238 160 V C 1.875 177.996 176.094 0.045 0.000 1.161 160 V CA 0.847 63.175 62.300 0.045 0.000 1.170 160 V CB 0.444 32.292 31.823 0.042 0.000 0.917 160 V HN 0.487 nan 8.190 nan 0.000 0.478 161 C N 0.386 119.721 119.300 0.058 0.000 2.926 161 C HA 0.715 5.157 4.460 -0.029 0.000 0.272 161 C C 2.170 177.192 174.990 0.055 0.000 1.249 161 C CA 0.353 59.404 59.018 0.053 0.000 1.691 161 C CB -0.585 27.190 27.740 0.057 0.000 1.983 161 C HN 1.561 nan 8.230 nan 0.000 0.615 162 G N 0.914 109.748 108.800 0.056 0.000 2.176 162 G HA2 0.047 3.989 3.960 -0.029 0.000 0.253 162 G HA3 0.047 3.989 3.960 -0.029 0.000 0.253 162 G C 0.412 175.337 174.900 0.042 0.000 0.979 162 G CA 0.325 45.447 45.100 0.038 0.000 0.641 162 G HN 1.557 nan 8.290 nan 0.000 0.530 163 A N 0.118 122.993 122.820 0.091 0.000 2.492 163 A HA 0.644 4.947 4.320 -0.029 0.000 0.236 163 A C 0.907 178.499 177.584 0.013 0.000 1.078 163 A CA 1.561 53.674 52.037 0.126 0.000 0.773 163 A CB 0.197 19.356 19.000 0.264 0.000 1.023 163 A HN 1.893 nan 8.150 nan 0.000 0.504 164 T N -0.924 113.615 114.554 -0.024 0.000 2.876 164 T HA 0.757 5.090 4.350 -0.029 0.000 0.289 164 T C -0.789 173.827 174.700 -0.141 0.000 1.014 164 T CA -0.428 61.514 62.100 -0.263 0.000 0.986 164 T CB 1.192 69.979 68.868 -0.136 0.000 1.021 164 T HN 1.329 nan 8.240 nan 0.000 0.458 165 Y N -1.560 118.756 120.300 0.027 0.000 2.702 165 Y HA 0.729 5.261 4.550 -0.029 0.000 0.336 165 Y C -0.201 175.717 175.900 0.030 0.000 1.203 165 Y CA -1.511 56.605 58.100 0.026 0.000 1.072 165 Y CB 0.630 39.103 38.460 0.023 0.000 1.327 165 Y HN 0.757 nan 8.280 nan 0.000 0.456 166 S N 1.351 117.192 115.700 0.234 0.000 2.564 166 S HA 0.271 4.723 4.470 -0.029 0.000 0.278 166 S C -1.848 172.915 174.600 0.272 0.000 1.333 166 S CA -1.019 57.286 58.200 0.174 0.000 1.048 166 S CB 0.624 63.898 63.200 0.123 0.000 0.900 166 S HN 0.554 nan 8.310 nan 0.000 0.505 167 P HA -0.068 nan 4.420 nan 0.000 0.226 167 P C 1.286 178.671 177.300 0.140 0.000 1.146 167 P CA 1.135 64.361 63.100 0.210 0.000 0.773 167 P CB -0.310 31.480 31.700 0.149 0.000 0.772 168 T N -3.939 110.686 114.554 0.118 0.000 3.113 168 T HA -0.038 4.295 4.350 -0.029 0.000 0.263 168 T C 1.399 176.127 174.700 0.046 0.000 1.143 168 T CA 0.798 62.945 62.100 0.077 0.000 1.090 168 T CB -0.634 68.277 68.868 0.071 0.000 0.922 168 T HN 0.241 nan 8.240 nan 0.000 0.521 169 E N 0.490 120.717 120.200 0.046 0.000 2.447 169 E HA 0.255 4.588 4.350 -0.029 0.000 0.195 169 E C 0.235 176.751 176.600 -0.140 0.000 1.028 169 E CA -0.301 56.074 56.400 -0.041 0.000 0.876 169 E CB 0.033 29.706 29.700 -0.045 0.000 0.885 169 E HN 0.530 nan 8.360 nan 0.000 0.500 170 L N 1.992 123.148 121.223 -0.110 0.000 2.543 170 L HA 0.001 4.323 4.340 -0.029 0.000 0.285 170 L C 0.445 177.258 176.870 -0.095 0.000 1.236 170 L CA 0.245 55.004 54.840 -0.134 0.000 0.871 170 L CB 0.230 42.271 42.059 -0.029 0.000 1.121 170 L HN 0.040 nan 8.230 nan 0.000 0.501 171 I N 3.399 123.906 120.570 -0.104 0.000 2.428 171 I HA 0.040 4.192 4.170 -0.029 0.000 0.289 171 I C 0.441 176.528 176.117 -0.050 0.000 1.019 171 I CA -0.326 60.932 61.300 -0.069 0.000 1.351 171 I CB 0.639 38.597 38.000 -0.071 0.000 1.412 171 I HN 0.646 nan 8.210 nan 0.000 0.513 172 E N 3.809 123.988 120.200 -0.035 0.000 2.197 172 E HA -0.173 4.159 4.350 -0.029 0.000 0.184 172 E C -2.184 174.396 176.600 -0.032 0.000 1.439 172 E CA 0.103 56.485 56.400 -0.029 0.000 0.688 172 E CB -1.409 28.273 29.700 -0.029 0.000 1.090 172 E HN 0.384 nan 8.360 nan 0.000 0.341 173 P HA 0.104 nan 4.420 nan 0.000 0.271 173 P C 0.044 177.330 177.300 -0.024 0.000 1.218 173 P CA 0.316 63.403 63.100 -0.023 0.000 0.780 173 P CB 0.893 32.593 31.700 0.000 0.000 0.901 174 K N 0.498 120.877 120.400 -0.036 0.000 2.469 174 K HA 0.317 4.619 4.320 -0.029 0.000 0.254 174 K C -0.432 176.155 176.600 -0.021 0.000 0.939 174 K CA -0.824 55.443 56.287 -0.033 0.000 0.812 174 K CB 2.112 34.584 32.500 -0.048 0.000 1.301 174 K HN 0.341 nan 8.250 nan 0.000 0.433 175 S N 1.038 116.732 115.700 -0.009 0.000 2.510 175 S HA 0.075 4.528 4.470 -0.029 0.000 0.279 175 S C 1.329 175.951 174.600 0.036 0.000 1.284 175 S CA -0.500 57.709 58.200 0.014 0.000 1.059 175 S CB 0.329 63.517 63.200 -0.019 0.000 0.901 175 S HN 0.349 nan 8.310 nan 0.000 0.491 176 V N 6.116 126.093 119.914 0.104 0.000 2.594 176 V HA -0.120 3.983 4.120 -0.029 0.000 0.253 176 V C 2.154 178.336 176.094 0.147 0.000 1.069 176 V CA 1.714 64.112 62.300 0.164 0.000 1.082 176 V CB -0.508 31.513 31.823 0.330 0.000 0.680 176 V HN 0.839 nan 8.190 nan 0.000 0.469 177 V N 0.551 120.524 119.914 0.099 0.000 2.283 177 V HA -0.131 3.971 4.120 -0.029 0.000 0.243 177 V C 2.296 178.388 176.094 -0.004 0.000 1.039 177 V CA 2.266 64.579 62.300 0.022 0.000 1.016 177 V CB -0.291 31.494 31.823 -0.064 0.000 0.650 177 V HN 0.740 nan 8.190 nan 0.000 0.449 178 S N -1.637 114.052 115.700 -0.018 0.000 2.549 178 S HA 0.373 4.826 4.470 -0.029 0.000 0.225 178 S C 1.608 176.197 174.600 -0.018 0.000 1.039 178 S CA 0.920 59.103 58.200 -0.028 0.000 0.942 178 S CB 1.187 64.355 63.200 -0.053 0.000 0.881 178 S HN 1.160 nan 8.310 nan 0.000 0.503 179 G N 1.447 110.239 108.800 -0.012 0.000 2.179 179 G HA2 -0.144 3.798 3.960 -0.029 0.000 0.260 179 G HA3 -0.144 3.798 3.960 -0.029 0.000 0.260 179 G C 0.423 175.310 174.900 -0.022 0.000 0.977 179 G CA 0.103 45.195 45.100 -0.014 0.000 0.641 179 G HN 1.346 nan 8.290 nan 0.000 0.533 180 A N -0.003 122.799 122.820 -0.030 0.000 2.406 180 A HA 0.625 4.927 4.320 -0.029 0.000 0.243 180 A C 0.833 178.402 177.584 -0.026 0.000 1.082 180 A CA 1.148 53.166 52.037 -0.031 0.000 0.786 180 A CB 0.241 19.213 19.000 -0.045 0.000 1.029 180 A HN 0.807 nan 8.150 nan 0.000 0.495 181 T N 4.126 118.670 114.554 -0.018 0.000 2.752 181 T HA 0.423 4.755 4.350 -0.029 0.000 0.295 181 T C -2.205 172.493 174.700 -0.002 0.000 0.923 181 T CA -0.406 61.689 62.100 -0.009 0.000 1.112 181 T CB 0.329 69.195 68.868 -0.004 0.000 0.884 181 T HN 0.560 nan 8.240 nan 0.000 0.525 182 P HA 0.370 nan 4.420 nan 0.000 0.277 182 P C -0.645 176.687 177.300 0.053 0.000 1.240 182 P CA -0.463 62.651 63.100 0.024 0.000 0.798 182 P CB 0.901 32.623 31.700 0.037 0.000 0.979 183 V N -0.749 119.219 119.914 0.089 0.000 3.074 183 V HA 0.562 4.665 4.120 -0.029 0.000 0.314 183 V C 0.045 176.214 176.094 0.126 0.000 1.117 183 V CA -1.277 61.078 62.300 0.092 0.000 1.014 183 V CB 1.914 33.783 31.823 0.077 0.000 1.057 183 V HN 0.256 nan 8.190 nan 0.000 0.438 184 M N 3.018 122.680 119.600 0.104 0.000 2.200 184 M HA 0.540 5.002 4.480 -0.029 0.000 0.355 184 M C -0.158 176.209 176.300 0.113 0.000 1.283 184 M CA 0.416 55.794 55.300 0.129 0.000 1.124 184 M CB 0.390 33.047 32.600 0.095 0.000 1.625 184 M HN 0.936 nan 8.290 nan 0.000 0.463 185 R N 1.264 121.873 120.500 0.181 0.000 2.673 185 R HA 0.389 4.711 4.340 -0.029 0.000 0.281 185 R C -1.397 175.052 176.300 0.249 0.000 0.991 185 R CA -0.665 55.502 56.100 0.112 0.000 0.896 185 R CB 1.844 32.040 30.300 -0.175 0.000 1.201 185 R HN 0.569 nan 8.270 nan 0.000 0.457 186 D N 0.692 121.174 120.400 0.138 0.000 2.313 186 D HA 0.306 4.928 4.640 -0.029 0.000 0.247 186 D C -0.770 175.617 176.300 0.145 0.000 1.094 186 D CA 0.350 54.415 54.000 0.107 0.000 0.925 186 D CB 1.782 42.612 40.800 0.049 0.000 1.188 186 D HN 0.366 nan 8.370 nan 0.000 0.430 187 S N 0.099 115.832 115.700 0.054 0.000 2.535 187 S HA 0.171 4.623 4.470 -0.029 0.000 0.272 187 S C -1.222 173.422 174.600 0.074 0.000 1.149 187 S CA -0.873 57.351 58.200 0.041 0.000 0.888 187 S CB 1.210 64.332 63.200 -0.130 0.000 1.110 187 S HN 0.405 nan 8.310 nan 0.000 0.463 188 E N 3.305 123.504 120.200 -0.003 0.000 2.316 188 E HA 0.258 4.591 4.350 -0.029 0.000 0.275 188 E C -0.800 175.720 176.600 -0.134 0.000 1.029 188 E CA -0.154 56.209 56.400 -0.062 0.000 0.871 188 E CB 0.458 30.069 29.700 -0.148 0.000 1.022 188 E HN 0.680 nan 8.360 nan 0.000 0.418 189 H N 3.190 122.143 119.070 -0.195 0.000 2.797 189 H HA 0.289 4.827 4.556 -0.029 0.000 0.372 189 H C -1.008 174.153 175.328 -0.278 0.000 1.168 189 H CA -0.779 55.133 56.048 -0.228 0.000 1.163 189 H CB 1.169 30.806 29.762 -0.209 0.000 1.778 189 H HN 0.436 nan 8.280 nan 0.000 0.551 190 F N 1.433 121.377 119.950 -0.011 0.000 2.421 190 F HA 0.314 4.837 4.527 -0.007 0.000 0.337 190 F C -0.439 175.353 175.800 -0.014 0.000 1.105 190 F CA -0.493 57.579 58.000 0.120 0.000 1.049 190 F CB 0.837 39.910 39.000 0.121 0.000 1.139 190 F HN 0.259 nan 8.300 nan 0.000 0.479 191 F N 3.026 123.166 119.950 0.317 0.000 2.520 191 F HA 0.366 4.873 4.527 -0.033 0.000 0.322 191 F C -0.499 175.521 175.800 0.366 0.000 1.103 191 F CA -1.206 56.949 58.000 0.258 0.000 0.926 191 F CB 1.479 40.589 39.000 0.183 0.000 1.154 191 F HN 0.239 nan 8.300 nan 0.000 0.453 192 F N 3.173 123.345 119.950 0.371 0.000 2.420 192 F HA 0.286 4.791 4.527 -0.037 0.000 0.352 192 F C 0.538 176.615 175.800 0.463 0.000 1.108 192 F CA -1.084 57.158 58.000 0.404 0.000 1.162 192 F CB 0.595 39.823 39.000 0.380 0.000 1.118 192 F HN 0.395 nan 8.300 nan 0.000 0.510 193 D N 7.029 127.328 120.400 -0.169 0.000 2.688 193 D HA 0.003 4.625 4.640 -0.029 0.000 0.228 193 D C 1.598 177.687 176.300 -0.352 0.000 1.116 193 D CA 0.280 54.210 54.000 -0.117 0.000 1.023 193 D CB -0.254 40.626 40.800 0.132 0.000 1.100 193 D HN 0.786 nan 8.370 nan 0.000 0.487 194 L N 2.392 123.412 121.223 -0.339 0.000 2.051 194 L HA -0.143 4.179 4.340 -0.029 0.000 0.214 194 L C -0.766 176.206 176.870 0.170 0.000 1.076 194 L CA 1.498 56.330 54.840 -0.013 0.000 0.758 194 L CB -0.929 41.320 42.059 0.316 0.000 0.890 194 L HN 0.281 nan 8.230 nan 0.000 0.433 195 P HA -0.152 nan 4.420 nan 0.000 0.221 195 P C 1.716 179.050 177.300 0.057 0.000 1.145 195 P CA 1.349 64.518 63.100 0.115 0.000 0.795 195 P CB -0.013 31.744 31.700 0.096 0.000 0.775 196 S N -1.796 113.897 115.700 -0.010 0.000 2.481 196 S HA -0.040 4.412 4.470 -0.029 0.000 0.231 196 S C 1.155 175.522 174.600 -0.389 0.000 0.996 196 S CA 0.587 58.674 58.200 -0.188 0.000 0.942 196 S CB -0.937 62.155 63.200 -0.180 0.000 0.768 196 S HN 0.011 nan 8.310 nan 0.000 0.520 197 F N 1.911 121.825 119.950 -0.060 0.000 2.693 197 F HA 0.260 4.761 4.527 -0.043 0.000 0.303 197 F C 2.295 178.094 175.800 -0.002 0.000 1.097 197 F CA 0.215 58.188 58.000 -0.045 0.000 1.330 197 F CB -0.170 38.799 39.000 -0.053 0.000 1.067 197 F HN 0.259 nan 8.300 nan 0.000 0.565 198 S N -0.008 115.765 115.700 0.123 0.000 2.365 198 S HA -0.243 4.209 4.470 -0.029 0.000 0.225 198 S C 1.890 176.454 174.600 -0.060 0.000 1.039 198 S CA 1.521 59.758 58.200 0.062 0.000 1.033 198 S CB -0.402 62.817 63.200 0.032 0.000 0.887 198 S HN 0.365 nan 8.310 nan 0.000 0.447 199 E N 0.899 121.068 120.200 -0.051 0.000 2.077 199 E HA -0.102 4.230 4.350 -0.029 0.000 0.193 199 E C 2.095 178.677 176.600 -0.032 0.000 0.989 199 E CA 1.063 57.419 56.400 -0.074 0.000 0.800 199 E CB -0.443 29.225 29.700 -0.054 0.000 0.746 199 E HN 0.524 nan 8.360 nan 0.000 0.452 200 M N 0.656 120.274 119.600 0.029 0.000 2.108 200 M HA -0.163 4.299 4.480 -0.029 0.000 0.261 200 M C 1.883 178.252 176.300 0.116 0.000 1.066 200 M CA 1.251 56.594 55.300 0.071 0.000 1.107 200 M CB -0.302 32.367 32.600 0.114 0.000 1.356 200 M HN 0.063 nan 8.290 nan 0.000 0.406 201 L N 0.387 121.695 121.223 0.141 0.000 2.109 201 L HA -0.138 4.185 4.340 -0.029 0.000 0.207 201 L C 2.408 179.413 176.870 0.225 0.000 1.086 201 L CA 1.557 56.563 54.840 0.277 0.000 0.760 201 L CB -1.530 40.756 42.059 0.378 0.000 0.910 201 L HN 0.440 nan 8.230 nan 0.000 0.437 202 Q N -0.883 118.827 119.800 -0.150 0.000 2.119 202 Q HA -0.124 4.199 4.340 -0.029 0.000 0.201 202 Q C 2.317 178.293 176.000 -0.040 0.000 0.972 202 Q CA 1.544 57.158 55.803 -0.314 0.000 0.847 202 Q CB -0.119 28.291 28.738 -0.547 0.000 0.903 202 Q HN 0.519 nan 8.270 nan 0.000 0.433 203 A N 0.127 122.958 122.820 0.018 0.000 1.898 203 A HA -0.192 4.110 4.320 -0.029 0.000 0.216 203 A C 1.683 179.352 177.584 0.141 0.000 1.181 203 A CA 1.098 53.170 52.037 0.059 0.000 0.620 203 A CB -0.914 18.122 19.000 0.059 0.000 0.819 203 A HN 0.610 nan 8.150 nan 0.000 0.442 204 W N 1.283 122.583 121.300 0.000 0.000 2.363 204 W HA -0.115 4.533 4.660 -0.020 0.000 0.296 204 W C 2.193 178.726 176.519 0.023 0.000 1.212 204 W CA 2.111 59.464 57.345 0.012 0.000 1.260 204 W CB -0.703 28.772 29.460 0.025 0.000 1.131 204 W HN 0.278 nan 8.180 nan 0.000 0.530 205 T N 0.784 115.390 114.554 0.088 0.000 2.788 205 T HA -0.229 4.104 4.350 -0.029 0.000 0.268 205 T C 1.653 176.300 174.700 -0.089 0.000 1.044 205 T CA 1.933 64.012 62.100 -0.035 0.000 1.139 205 T CB -0.285 68.704 68.868 0.201 0.000 0.867 205 T HN 0.366 nan 8.240 nan 0.000 0.454 206 R N 1.300 121.777 120.500 -0.038 0.000 2.317 206 R HA 0.247 4.569 4.340 -0.029 0.000 0.208 206 R C 2.218 178.481 176.300 -0.061 0.000 0.914 206 R CA 0.771 56.842 56.100 -0.048 0.000 1.060 206 R CB -0.297 29.987 30.300 -0.027 0.000 1.015 206 R HN 0.333 nan 8.270 nan 0.000 0.498 207 S N 0.519 116.171 115.700 -0.080 0.000 2.400 207 S HA -0.064 4.389 4.470 -0.029 0.000 0.232 207 S C 1.735 176.285 174.600 -0.083 0.000 1.025 207 S CA 1.260 59.418 58.200 -0.070 0.000 0.993 207 S CB -0.484 62.667 63.200 -0.082 0.000 0.808 207 S HN 0.704 nan 8.310 nan 0.000 0.478 208 G N 0.074 108.802 108.800 -0.121 0.000 2.176 208 G HA2 -0.157 3.785 3.960 -0.029 0.000 0.232 208 G HA3 -0.157 3.785 3.960 -0.029 0.000 0.232 208 G C 0.962 175.787 174.900 -0.124 0.000 0.986 208 G CA 0.602 45.637 45.100 -0.107 0.000 0.643 208 G HN 1.252 nan 8.290 nan 0.000 0.522 209 A N 0.083 122.802 122.820 -0.169 0.000 1.854 209 A HA 0.542 4.844 4.320 -0.029 0.000 0.214 209 A C 1.513 178.983 177.584 -0.191 0.000 1.192 209 A CA 1.227 53.169 52.037 -0.159 0.000 0.611 209 A CB -0.232 18.657 19.000 -0.185 0.000 0.832 209 A HN 0.817 nan 8.150 nan 0.000 0.442 210 L N 0.596 121.633 121.223 -0.311 0.000 2.483 210 L HA 0.051 4.373 4.340 -0.029 0.000 0.275 210 L C 0.401 177.153 176.870 -0.197 0.000 1.220 210 L CA -0.445 54.215 54.840 -0.300 0.000 0.833 210 L CB 0.178 41.988 42.059 -0.414 0.000 1.102 210 L HN 0.473 nan 8.230 nan 0.000 0.490 211 Q N 1.135 120.838 119.800 -0.162 0.000 2.386 211 Q HA -0.107 4.215 4.340 -0.029 0.000 0.282 211 Q C 1.008 176.916 176.000 -0.152 0.000 1.050 211 Q CA 0.277 55.996 55.803 -0.140 0.000 0.918 211 Q CB 0.581 29.241 28.738 -0.131 0.000 1.266 211 Q HN 0.525 nan 8.270 nan 0.000 0.423 212 E N 2.102 122.222 120.200 -0.134 0.000 2.085 212 E HA -0.311 4.021 4.350 -0.029 0.000 0.194 212 E C 1.274 177.788 176.600 -0.144 0.000 0.994 212 E CA 1.600 57.922 56.400 -0.129 0.000 0.801 212 E CB 0.208 29.843 29.700 -0.109 0.000 0.743 212 E HN 0.624 nan 8.360 nan 0.000 0.453 213 Q N -0.243 119.468 119.800 -0.147 0.000 2.170 213 Q HA -0.128 4.195 4.340 -0.029 0.000 0.203 213 Q C 2.270 178.145 176.000 -0.207 0.000 0.976 213 Q CA 1.457 57.161 55.803 -0.165 0.000 0.858 213 Q CB 0.163 28.808 28.738 -0.154 0.000 0.907 213 Q HN 0.199 nan 8.270 nan 0.000 0.433 214 V N 0.658 120.450 119.914 -0.202 0.000 2.323 214 V HA -0.241 3.862 4.120 -0.029 0.000 0.244 214 V C 2.255 178.191 176.094 -0.264 0.000 1.041 214 V CA 1.651 63.812 62.300 -0.233 0.000 1.025 214 V CB -1.001 30.709 31.823 -0.188 0.000 0.656 214 V HN 0.397 nan 8.190 nan 0.000 0.451 215 A N 0.797 123.487 122.820 -0.217 0.000 1.892 215 A HA -0.297 4.005 4.320 -0.029 0.000 0.218 215 A C 2.060 179.528 177.584 -0.194 0.000 1.188 215 A CA 2.395 54.322 52.037 -0.184 0.000 0.631 215 A CB -0.817 18.093 19.000 -0.151 0.000 0.822 215 A HN 0.600 nan 8.150 nan 0.000 0.447 216 N N -0.256 118.323 118.700 -0.201 0.000 2.104 216 N HA -0.169 4.554 4.740 -0.029 0.000 0.190 216 N C 1.658 176.978 175.510 -0.317 0.000 1.024 216 N CA 1.770 54.697 53.050 -0.205 0.000 0.853 216 N CB -0.377 38.004 38.487 -0.176 0.000 1.008 216 N HN 0.508 nan 8.380 nan 0.000 0.424 217 K N 1.012 121.143 120.400 -0.449 0.000 2.057 217 K HA 0.077 4.380 4.320 -0.029 0.000 0.207 217 K C 1.987 177.954 176.600 -1.054 0.000 1.049 217 K CA 1.042 56.861 56.287 -0.779 0.000 0.931 217 K CB -0.250 31.693 32.500 -0.928 0.000 0.714 217 K HN 0.140 nan 8.250 nan 0.000 0.440 218 M N 0.289 119.447 119.600 -0.735 0.000 2.159 218 M HA -0.186 4.277 4.480 -0.029 0.000 0.263 218 M C 1.992 177.983 176.300 -0.515 0.000 1.063 218 M CA 1.382 56.316 55.300 -0.611 0.000 1.110 218 M CB -0.183 32.220 32.600 -0.328 0.000 1.374 218 M HN 0.109 nan 8.290 nan 0.000 0.411 219 Q N 0.428 120.096 119.800 -0.220 0.000 2.124 219 Q HA -0.166 4.156 4.340 -0.029 0.000 0.202 219 Q C 1.737 177.705 176.000 -0.053 0.000 0.977 219 Q CA 1.451 57.267 55.803 0.021 0.000 0.850 219 Q CB -0.418 28.333 28.738 0.022 0.000 0.901 219 Q HN 0.642 nan 8.270 nan 0.000 0.429 220 E N -0.525 119.545 120.200 -0.216 0.000 2.085 220 E HA -0.182 4.150 4.350 -0.029 0.000 0.194 220 E C 1.805 178.396 176.600 -0.015 0.000 0.994 220 E CA 0.832 57.137 56.400 -0.159 0.000 0.801 220 E CB -0.068 29.457 29.700 -0.292 0.000 0.743 220 E HN 0.420 nan 8.360 nan 0.000 0.453 221 W N 0.127 121.314 121.300 -0.189 0.000 2.381 221 W HA -0.048 4.596 4.660 -0.027 0.000 0.301 221 W C 1.957 178.379 176.519 -0.161 0.000 1.205 221 W CA 0.583 57.806 57.345 -0.203 0.000 1.285 221 W CB -1.111 28.115 29.460 -0.390 0.000 1.133 221 W HN 0.097 nan 8.180 nan 0.000 0.521 222 F N 0.723 120.788 119.950 0.191 0.000 2.171 222 F HA -0.217 4.291 4.527 -0.032 0.000 0.300 222 F C 2.396 178.250 175.800 0.090 0.000 1.090 222 F CA 1.466 59.532 58.000 0.110 0.000 1.293 222 F CB -0.749 38.289 39.000 0.064 0.000 1.013 222 F HN -0.143 nan 8.300 nan 0.000 0.486 223 E N 0.694 121.035 120.200 0.235 0.000 2.077 223 E HA -0.167 4.165 4.350 -0.029 0.000 0.193 223 E C 2.072 178.751 176.600 0.131 0.000 0.989 223 E CA 1.841 58.329 56.400 0.147 0.000 0.800 223 E CB -0.384 29.371 29.700 0.092 0.000 0.746 223 E HN 0.124 nan 8.360 nan 0.000 0.452 224 S N -0.791 114.997 115.700 0.146 0.000 2.423 224 S HA 0.171 4.623 4.470 -0.029 0.000 0.231 224 S C 0.636 175.312 174.600 0.127 0.000 1.014 224 S CA 0.816 59.093 58.200 0.129 0.000 0.965 224 S CB -0.220 63.069 63.200 0.148 0.000 0.785 224 S HN 0.615 nan 8.310 nan 0.000 0.495 225 G N 1.087 109.983 108.800 0.160 0.000 3.367 225 G HA2 -0.093 3.850 3.960 -0.029 0.000 0.686 225 G HA3 -0.093 3.850 3.960 -0.029 0.000 0.686 225 G C -0.766 174.230 174.900 0.161 0.000 1.146 225 G CA -1.012 44.179 45.100 0.152 0.000 0.913 225 G HN 0.266 nan 8.290 nan 0.000 0.554 226 L N 2.816 124.153 121.223 0.190 0.000 2.439 226 L HA 0.482 4.804 4.340 -0.029 0.000 0.269 226 L C 0.947 177.920 176.870 0.171 0.000 1.179 226 L CA -0.541 54.414 54.840 0.193 0.000 0.828 226 L CB 0.981 43.172 42.059 0.220 0.000 1.106 226 L HN 0.809 nan 8.230 nan 0.000 0.467 227 Q N 2.383 122.302 119.800 0.199 0.000 2.416 227 Q HA 0.401 4.723 4.340 -0.029 0.000 0.279 227 Q C -1.151 175.011 176.000 0.271 0.000 1.101 227 Q CA -1.021 54.898 55.803 0.194 0.000 0.830 227 Q CB 1.683 30.526 28.738 0.174 0.000 1.402 227 Q HN 0.527 nan 8.270 nan 0.000 0.445 228 Q N 0.384 120.333 119.800 0.249 0.000 2.392 228 Q HA 0.165 4.487 4.340 -0.029 0.000 0.262 228 Q C -1.154 175.196 176.000 0.583 0.000 1.003 228 Q CA 0.036 56.052 55.803 0.355 0.000 0.888 228 Q CB 0.666 29.551 28.738 0.244 0.000 1.260 228 Q HN 0.595 nan 8.270 nan 0.000 0.435 229 W N 3.789 125.317 121.300 0.380 0.000 2.361 229 W HA 0.168 4.810 4.660 -0.030 0.000 0.314 229 W C -0.936 175.642 176.519 0.099 0.000 1.041 229 W CA -1.364 56.112 57.345 0.219 0.000 1.241 229 W CB 0.824 30.249 29.460 -0.058 0.000 1.279 229 W HN 0.492 nan 8.180 nan 0.000 0.436 230 D N 6.016 126.292 120.400 -0.207 0.000 2.363 230 D HA 0.003 4.625 4.640 -0.029 0.000 0.263 230 D C 0.755 176.600 176.300 -0.759 0.000 1.258 230 D CA 0.282 53.761 54.000 -0.868 0.000 0.907 230 D CB 0.283 40.663 40.800 -0.699 0.000 1.107 230 D HN 0.527 nan 8.370 nan 0.000 0.495 231 I N 0.972 121.185 120.570 -0.595 0.000 3.877 231 I HA 0.251 4.404 4.170 -0.029 0.000 0.332 231 I C -0.082 175.949 176.117 -0.143 0.000 1.525 231 I CA -0.624 60.394 61.300 -0.470 0.000 1.146 231 I CB 0.094 37.805 38.000 -0.482 0.000 1.137 231 I HN 0.140 nan 8.210 nan 0.000 0.424 232 S N 0.648 116.249 115.700 -0.165 0.000 2.568 232 S HA 0.760 5.212 4.470 -0.029 0.000 0.293 232 S C -0.464 173.964 174.600 -0.286 0.000 1.089 232 S CA -0.811 57.285 58.200 -0.174 0.000 0.945 232 S CB 2.471 65.620 63.200 -0.086 0.000 1.077 232 S HN 0.217 nan 8.310 nan 0.000 0.485 233 R N 1.450 121.729 120.500 -0.367 0.000 2.621 233 R HA 0.488 4.810 4.340 -0.029 0.000 0.284 233 R C -1.183 174.933 176.300 -0.306 0.000 0.998 233 R CA -0.540 55.314 56.100 -0.411 0.000 0.895 233 R CB 1.457 31.312 30.300 -0.741 0.000 1.195 233 R HN 0.793 nan 8.270 nan 0.000 0.450 234 D N 0.926 121.239 120.400 -0.146 0.000 2.358 234 D HA 0.237 4.859 4.640 -0.029 0.000 0.244 234 D C -0.066 176.317 176.300 0.139 0.000 1.163 234 D CA -0.077 53.948 54.000 0.042 0.000 0.945 234 D CB 1.266 42.195 40.800 0.215 0.000 1.152 234 D HN 0.473 nan 8.370 nan 0.000 0.451 235 A N 2.234 125.188 122.820 0.223 0.000 2.404 235 A HA 0.372 4.674 4.320 -0.029 0.000 0.273 235 A C -2.167 175.503 177.584 0.143 0.000 1.144 235 A CA -0.792 51.364 52.037 0.198 0.000 0.806 235 A CB 0.131 19.297 19.000 0.276 0.000 1.080 235 A HN 0.275 nan 8.150 nan 0.000 0.509 236 P HA 0.569 nan 4.420 nan 0.000 0.307 236 P C -1.563 175.716 177.300 -0.036 0.000 1.412 236 P CA -0.257 62.850 63.100 0.010 0.000 0.985 236 P CB 1.424 33.112 31.700 -0.020 0.000 1.098 237 Y N 2.200 122.229 120.300 -0.452 0.000 2.597 237 Y HA 0.544 5.076 4.550 -0.029 0.000 0.340 237 Y C -1.782 173.805 175.900 -0.522 0.000 1.097 237 Y CA -1.381 56.386 58.100 -0.555 0.000 1.037 237 Y CB 1.967 39.916 38.460 -0.851 0.000 1.305 237 Y HN 0.216 nan 8.280 nan 0.000 0.463 238 F N 3.991 123.451 119.950 -0.817 0.000 2.293 238 F HA 0.738 5.252 4.527 -0.023 0.000 0.370 238 F C -0.041 175.318 175.800 -0.735 0.000 1.090 238 F CA -0.057 57.573 58.000 -0.617 0.000 1.133 238 F CB 0.216 38.922 39.000 -0.489 0.000 1.360 238 F HN 0.605 nan 8.300 nan 0.000 0.489 239 G N 4.030 112.279 108.800 -0.919 0.000 2.500 239 G HA2 0.258 4.200 3.960 -0.029 0.000 0.299 239 G HA3 0.258 4.200 3.960 -0.029 0.000 0.299 239 G C -1.773 172.910 174.900 -0.362 0.000 1.242 239 G CA -0.882 43.553 45.100 -1.108 0.000 0.859 239 G HN 0.255 nan 8.290 nan 0.000 0.481 240 F N 1.107 121.009 119.950 -0.079 0.000 2.410 240 F HA 0.475 4.987 4.527 -0.024 0.000 0.349 240 F C 0.695 176.386 175.800 -0.182 0.000 1.117 240 F CA -0.633 57.376 58.000 0.016 0.000 1.104 240 F CB 1.860 40.968 39.000 0.179 0.000 1.122 240 F HN 0.457 nan 8.300 nan 0.000 0.483 241 E N 3.600 123.650 120.200 -0.250 0.000 2.373 241 E HA 0.196 4.529 4.350 -0.029 0.000 0.267 241 E C -0.545 175.615 176.600 -0.733 0.000 1.032 241 E CA -0.241 55.681 56.400 -0.797 0.000 0.889 241 E CB 0.710 30.016 29.700 -0.657 0.000 0.984 241 E HN 0.423 nan 8.360 nan 0.000 0.425 242 I N 6.706 126.709 120.570 -0.946 0.000 2.471 242 I HA 0.150 4.303 4.170 -0.029 0.000 0.286 242 I C -1.868 173.908 176.117 -0.569 0.000 1.079 242 I CA -2.115 58.536 61.300 -1.081 0.000 1.398 242 I CB 0.774 38.046 38.000 -1.213 0.000 1.403 242 I HN 0.476 nan 8.210 nan 0.000 0.530 243 P HA -0.038 nan 4.420 nan 0.000 0.261 243 P C -0.115 177.105 177.300 -0.133 0.000 1.173 243 P CA 0.453 63.460 63.100 -0.154 0.000 0.760 243 P CB 0.198 31.897 31.700 -0.001 0.000 0.783 244 N N 0.283 118.924 118.700 -0.098 0.000 2.828 244 N HA -0.217 4.506 4.740 -0.029 0.000 0.248 244 N C -0.193 175.282 175.510 -0.058 0.000 1.044 244 N CA 1.547 54.565 53.050 -0.053 0.000 0.851 244 N CB -1.592 36.894 38.487 -0.002 0.000 1.136 244 N HN 0.568 nan 8.380 nan 0.000 0.572 245 A N -0.170 122.568 122.820 -0.136 0.000 3.317 245 A HA 0.492 4.794 4.320 -0.029 0.000 0.307 245 A C -2.509 174.990 177.584 -0.142 0.000 1.003 245 A CA -1.039 50.940 52.037 -0.097 0.000 0.882 245 A CB 0.743 19.654 19.000 -0.150 0.000 1.136 245 A HN -0.139 nan 8.150 nan 0.000 0.488 246 P HA 0.128 nan 4.420 nan 0.000 0.261 246 P C 1.251 178.501 177.300 -0.083 0.000 1.165 246 P CA 2.495 65.534 63.100 -0.102 0.000 0.759 246 P CB 0.467 32.138 31.700 -0.048 0.000 0.772 247 G N 1.311 110.049 108.800 -0.103 0.000 2.179 247 G HA2 -0.217 3.726 3.960 -0.029 0.000 0.260 247 G HA3 -0.217 3.726 3.960 -0.029 0.000 0.260 247 G C -0.009 174.879 174.900 -0.021 0.000 0.977 247 G CA -0.037 45.061 45.100 -0.004 0.000 0.641 247 G HN 0.534 nan 8.290 nan 0.000 0.533 248 K N -0.373 119.907 120.400 -0.201 0.000 2.259 248 K HA 0.730 5.033 4.320 -0.029 0.000 0.252 248 K C -0.968 175.317 176.600 -0.525 0.000 0.936 248 K CA -0.690 55.465 56.287 -0.219 0.000 0.810 248 K CB 1.854 34.270 32.500 -0.139 0.000 1.143 248 K HN 0.216 nan 8.250 nan 0.000 0.427 249 Y N 0.057 120.109 120.300 -0.415 0.000 2.536 249 Y HA 0.393 4.928 4.550 -0.025 0.000 0.347 249 Y C 0.033 175.618 175.900 -0.525 0.000 1.000 249 Y CA -1.002 56.814 58.100 -0.473 0.000 1.051 249 Y CB 1.466 39.696 38.460 -0.384 0.000 1.259 249 Y HN 0.375 nan 8.280 nan 0.000 0.468 250 F N 1.841 121.744 119.950 -0.078 0.000 2.495 250 F HA 0.049 4.544 4.527 -0.052 0.000 0.365 250 F C 0.193 175.982 175.800 -0.017 0.000 1.090 250 F CA -0.400 57.540 58.000 -0.100 0.000 1.235 250 F CB 0.201 39.178 39.000 -0.038 0.000 1.119 250 F HN 0.404 nan 8.300 nan 0.000 0.562 251 Y N 3.693 123.994 120.300 0.002 0.000 2.712 251 Y HA 0.018 4.547 4.550 -0.034 0.000 0.333 251 Y C 1.177 177.189 175.900 0.187 0.000 1.225 251 Y CA -0.821 57.297 58.100 0.031 0.000 1.499 251 Y CB 0.556 38.980 38.460 -0.059 0.000 1.288 251 Y HN 0.481 nan 8.280 nan 0.000 0.575 252 V N 4.793 124.666 119.914 -0.068 0.000 2.250 252 V HA -0.403 3.700 4.120 -0.029 0.000 0.253 252 V C 1.879 177.731 176.094 -0.404 0.000 1.065 252 V CA 2.410 64.576 62.300 -0.223 0.000 1.039 252 V CB -1.416 30.204 31.823 -0.338 0.000 0.647 252 V HN 0.960 nan 8.190 nan 0.000 0.446 253 W N -0.510 120.340 121.300 -0.751 0.000 2.421 253 W HA -0.010 4.629 4.660 -0.036 0.000 0.270 253 W C 2.434 178.959 176.519 0.011 0.000 1.233 253 W CA 0.816 57.969 57.345 -0.319 0.000 1.226 253 W CB -0.048 29.360 29.460 -0.086 0.000 1.121 253 W HN 0.174 nan 8.180 nan 0.000 0.579 254 L N 1.216 122.514 121.223 0.124 0.000 2.044 254 L HA -0.169 4.153 4.340 -0.029 0.000 0.205 254 L C 1.724 178.588 176.870 -0.011 0.000 1.075 254 L CA 2.763 57.641 54.840 0.064 0.000 0.747 254 L CB -1.276 40.683 42.059 -0.167 0.000 0.903 254 L HN 0.109 nan 8.230 nan 0.000 0.435 255 D N -0.618 119.747 120.400 -0.058 0.000 2.347 255 D HA -0.040 4.583 4.640 -0.029 0.000 0.213 255 D C 1.846 178.027 176.300 -0.198 0.000 0.985 255 D CA 0.900 54.860 54.000 -0.066 0.000 0.879 255 D CB 0.076 40.932 40.800 0.094 0.000 0.919 255 D HN 0.256 nan 8.370 nan 0.000 0.526 256 A N 1.762 124.399 122.820 -0.305 0.000 1.855 256 A HA -0.012 4.291 4.320 -0.029 0.000 0.215 256 A C 0.193 177.373 177.584 -0.673 0.000 1.191 256 A CA 1.444 53.165 52.037 -0.527 0.000 0.613 256 A CB -1.582 16.954 19.000 -0.775 0.000 0.829 256 A HN 0.336 nan 8.150 nan 0.000 0.442 257 P HA -0.073 nan 4.420 nan 0.000 0.221 257 P C 1.389 178.118 177.300 -0.952 0.000 1.150 257 P CA 0.865 63.224 63.100 -1.234 0.000 0.800 257 P CB -0.222 30.571 31.700 -1.511 0.000 0.787 258 I N -0.021 120.286 120.570 -0.437 0.000 2.567 258 I HA -0.134 4.018 4.170 -0.029 0.000 0.257 258 I C 2.575 178.588 176.117 -0.172 0.000 1.184 258 I CA 1.383 62.607 61.300 -0.127 0.000 1.451 258 I CB -1.225 36.752 38.000 -0.038 0.000 1.089 258 I HN -0.007 nan 8.210 nan 0.000 0.441 259 G N 0.365 108.985 108.800 -0.299 0.000 2.462 259 G HA2 -0.257 3.686 3.960 -0.029 0.000 0.220 259 G HA3 -0.257 3.686 3.960 -0.029 0.000 0.220 259 G C 1.455 176.275 174.900 -0.133 0.000 1.121 259 G CA 0.590 45.542 45.100 -0.246 0.000 0.758 259 G HN 0.391 nan 8.290 nan 0.000 0.559 260 Y N 0.238 120.479 120.300 -0.098 0.000 2.145 260 Y HA -0.115 4.416 4.550 -0.031 0.000 0.286 260 Y C 3.131 179.101 175.900 0.117 0.000 1.145 260 Y CA 1.184 59.324 58.100 0.067 0.000 1.148 260 Y CB -0.232 38.344 38.460 0.194 0.000 0.981 260 Y HN 0.122 nan 8.280 nan 0.000 0.507 261 M N -0.368 119.261 119.600 0.049 0.000 2.117 261 M HA -0.149 4.313 4.480 -0.029 0.000 0.262 261 M C 2.547 178.895 176.300 0.081 0.000 1.065 261 M CA 1.779 56.934 55.300 -0.241 0.000 1.114 261 M CB -0.875 31.371 32.600 -0.590 0.000 1.361 261 M HN 0.379 nan 8.290 nan 0.000 0.408 262 G N -0.657 108.162 108.800 0.033 0.000 2.422 262 G HA2 -0.223 3.720 3.960 -0.029 0.000 0.218 262 G HA3 -0.223 3.720 3.960 -0.029 0.000 0.218 262 G C 1.650 176.641 174.900 0.151 0.000 1.146 262 G CA 1.263 46.400 45.100 0.061 0.000 0.769 262 G HN 0.463 nan 8.290 nan 0.000 0.547 263 S N -0.656 115.163 115.700 0.198 0.000 2.387 263 S HA -0.043 4.409 4.470 -0.029 0.000 0.226 263 S C 2.022 176.734 174.600 0.187 0.000 1.026 263 S CA 1.018 59.328 58.200 0.184 0.000 0.972 263 S CB -0.353 62.951 63.200 0.173 0.000 0.814 263 S HN 0.299 nan 8.310 nan 0.000 0.477 264 F N 2.399 122.449 119.950 0.167 0.000 2.146 264 F HA 0.134 4.641 4.527 -0.033 0.000 0.298 264 F C 2.193 178.121 175.800 0.213 0.000 1.096 264 F CA 1.725 59.858 58.000 0.221 0.000 1.275 264 F CB -0.504 38.733 39.000 0.394 0.000 1.008 264 F HN 0.156 nan 8.300 nan 0.000 0.480 265 K N 0.429 120.962 120.400 0.221 0.000 2.032 265 K HA -0.270 4.033 4.320 -0.029 0.000 0.209 265 K C 2.244 178.742 176.600 -0.171 0.000 1.048 265 K CA 1.713 57.960 56.287 -0.067 0.000 0.927 265 K CB -0.590 31.697 32.500 -0.355 0.000 0.712 265 K HN 0.363 nan 8.250 nan 0.000 0.441 266 N N 0.931 119.520 118.700 -0.185 0.000 2.069 266 N HA -0.215 4.508 4.740 -0.029 0.000 0.191 266 N C 1.981 177.346 175.510 -0.242 0.000 1.031 266 N CA 1.233 54.103 53.050 -0.300 0.000 0.852 266 N CB -0.111 37.953 38.487 -0.705 0.000 1.018 266 N HN 0.282 nan 8.380 nan 0.000 0.423 267 L N 1.059 122.154 121.223 -0.213 0.000 1.994 267 L HA -0.211 4.111 4.340 -0.029 0.000 0.208 267 L C 2.583 179.327 176.870 -0.210 0.000 1.071 267 L CA 1.520 56.255 54.840 -0.175 0.000 0.745 267 L CB -0.609 41.364 42.059 -0.142 0.000 0.892 267 L HN 0.388 nan 8.230 nan 0.000 0.431 268 C N 0.224 119.327 119.300 -0.328 0.000 2.398 268 C HA -0.198 4.245 4.460 -0.029 0.000 0.276 268 C C 2.310 177.222 174.990 -0.131 0.000 1.222 268 C CA 0.908 59.782 59.018 -0.241 0.000 1.746 268 C CB -1.085 26.510 27.740 -0.241 0.000 2.039 268 C HN 0.599 nan 8.230 nan 0.000 0.470 269 D N 0.937 121.257 120.400 -0.134 0.000 2.144 269 D HA -0.122 4.500 4.640 -0.029 0.000 0.199 269 D C 2.191 178.446 176.300 -0.076 0.000 0.984 269 D CA 1.300 55.242 54.000 -0.097 0.000 0.834 269 D CB -0.477 40.257 40.800 -0.110 0.000 0.955 269 D HN 0.712 nan 8.370 nan 0.000 0.465 270 K N 0.512 120.860 120.400 -0.087 0.000 2.217 270 K HA 0.012 4.314 4.320 -0.029 0.000 0.202 270 K C 1.614 178.192 176.600 -0.037 0.000 1.051 270 K CA 0.688 56.941 56.287 -0.056 0.000 0.952 270 K CB 0.043 32.510 32.500 -0.055 0.000 0.736 270 K HN -0.015 nan 8.250 nan 0.000 0.453 271 R N 0.372 120.846 120.500 -0.044 0.000 2.297 271 R HA 0.063 4.385 4.340 -0.029 0.000 0.197 271 R C 0.947 177.239 176.300 -0.013 0.000 0.943 271 R CA 0.808 56.895 56.100 -0.022 0.000 1.038 271 R CB 0.067 30.354 30.300 -0.023 0.000 0.957 271 R HN 0.583 nan 8.270 nan 0.000 0.484 272 G N 2.289 111.076 108.800 -0.021 0.000 2.147 272 G HA2 -0.253 3.690 3.960 -0.029 0.000 0.244 272 G HA3 -0.253 3.690 3.960 -0.029 0.000 0.244 272 G C -0.445 174.456 174.900 0.001 0.000 1.005 272 G CA 0.357 45.451 45.100 -0.009 0.000 0.713 272 G HN 0.378 nan 8.290 nan 0.000 0.515 273 D N 0.680 121.077 120.400 -0.005 0.000 2.380 273 D HA 0.495 5.118 4.640 -0.029 0.000 0.230 273 D C 1.513 177.832 176.300 0.031 0.000 1.154 273 D CA 0.179 54.190 54.000 0.017 0.000 0.859 273 D CB 0.746 41.552 40.800 0.011 0.000 1.045 273 D HN 0.279 nan 8.370 nan 0.000 0.495 274 S N 1.775 117.505 115.700 0.050 0.000 2.556 274 S HA 0.021 4.473 4.470 -0.029 0.000 0.216 274 S C 1.420 176.085 174.600 0.109 0.000 0.970 274 S CA 0.392 58.630 58.200 0.064 0.000 0.912 274 S CB -0.098 63.130 63.200 0.048 0.000 0.790 274 S HN 0.356 nan 8.310 nan 0.000 0.504 275 V N -2.725 117.267 119.914 0.129 0.000 3.359 275 V HA 0.302 4.405 4.120 -0.029 0.000 0.245 275 V C 1.907 178.144 176.094 0.238 0.000 1.247 275 V CA 0.666 63.064 62.300 0.163 0.000 1.145 275 V CB -0.515 31.384 31.823 0.126 0.000 0.906 275 V HN 0.327 nan 8.190 nan 0.000 0.464 276 S N 0.717 116.572 115.700 0.258 0.000 2.428 276 S HA 0.024 4.477 4.470 -0.029 0.000 0.230 276 S C 1.496 176.440 174.600 0.574 0.000 1.014 276 S CA 1.671 60.114 58.200 0.405 0.000 0.957 276 S CB -0.531 62.892 63.200 0.372 0.000 0.784 276 S HN 0.668 nan 8.310 nan 0.000 0.499 277 F N 3.093 123.251 119.950 0.347 0.000 2.069 277 F HA -0.195 4.310 4.527 -0.037 0.000 0.298 277 F C 1.866 178.020 175.800 0.590 0.000 1.113 277 F CA 1.751 60.063 58.000 0.521 0.000 1.214 277 F CB -0.341 38.836 39.000 0.294 0.000 0.978 277 F HN 0.093 nan 8.300 nan 0.000 0.474 278 D N 0.193 120.920 120.400 0.546 0.000 2.178 278 D HA -0.159 4.463 4.640 -0.029 0.000 0.201 278 D C 2.120 178.567 176.300 0.245 0.000 0.980 278 D CA 1.380 55.608 54.000 0.381 0.000 0.842 278 D CB -0.440 40.553 40.800 0.323 0.000 0.948 278 D HN 0.510 nan 8.370 nan 0.000 0.472 279 E N -0.724 119.625 120.200 0.249 0.000 2.153 279 E HA -0.177 4.155 4.350 -0.029 0.000 0.194 279 E C 1.469 178.059 176.600 -0.016 0.000 0.988 279 E CA 0.765 57.237 56.400 0.119 0.000 0.811 279 E CB -0.024 29.756 29.700 0.132 0.000 0.746 279 E HN 0.423 nan 8.360 nan 0.000 0.466 280 Y N -2.212 118.049 120.300 -0.064 0.000 2.476 280 Y HA -0.009 4.522 4.550 -0.032 0.000 0.283 280 Y C 1.231 176.734 175.900 -0.662 0.000 1.109 280 Y CA 0.424 58.285 58.100 -0.398 0.000 1.246 280 Y CB 0.239 38.365 38.460 -0.557 0.000 1.068 280 Y HN 0.073 nan 8.280 nan 0.000 0.552 281 W N 0.441 121.682 121.300 -0.098 0.000 3.058 281 W HA 0.149 4.796 4.660 -0.023 0.000 0.306 281 W C 0.570 177.161 176.519 0.120 0.000 1.188 281 W CA -0.454 56.831 57.345 -0.100 0.000 1.651 281 W CB 0.294 29.508 29.460 -0.412 0.000 1.051 281 W HN -0.290 nan 8.180 nan 0.000 0.592 282 K N 0.921 121.463 120.400 0.237 0.000 2.276 282 K HA 0.121 4.423 4.320 -0.029 0.000 0.259 282 K C 0.708 177.344 176.600 0.060 0.000 1.001 282 K CA -0.154 56.230 56.287 0.161 0.000 0.927 282 K CB 0.447 33.013 32.500 0.110 0.000 0.969 282 K HN -0.092 nan 8.250 nan 0.000 0.490 283 K N 0.289 120.699 120.400 0.018 0.000 2.209 283 K HA -0.129 4.173 4.320 -0.029 0.000 0.204 283 K C 0.213 176.791 176.600 -0.036 0.000 1.048 283 K CA 1.694 57.972 56.287 -0.015 0.000 0.940 283 K CB -0.058 32.425 32.500 -0.028 0.000 0.729 283 K HN 0.821 nan 8.250 nan 0.000 0.451 284 D N -0.101 120.281 120.400 -0.030 0.000 2.336 284 D HA -0.024 4.598 4.640 -0.029 0.000 0.228 284 D C 0.227 176.489 176.300 -0.063 0.000 1.120 284 D CA -0.054 53.922 54.000 -0.041 0.000 0.839 284 D CB 0.056 40.841 40.800 -0.025 0.000 0.932 284 D HN -0.187 nan 8.370 nan 0.000 0.509 285 S N 0.510 116.157 115.700 -0.089 0.000 2.563 285 S HA 0.109 4.561 4.470 -0.029 0.000 0.284 285 S C 1.309 175.811 174.600 -0.164 0.000 1.331 285 S CA 0.245 58.358 58.200 -0.146 0.000 1.047 285 S CB 0.658 63.727 63.200 -0.218 0.000 0.859 285 S HN 0.393 nan 8.310 nan 0.000 0.514 286 T N 1.542 115.985 114.554 -0.185 0.000 3.054 286 T HA 0.542 4.874 4.350 -0.029 0.000 0.255 286 T C 0.422 174.978 174.700 -0.239 0.000 1.035 286 T CA 0.067 62.064 62.100 -0.171 0.000 0.941 286 T CB 0.053 68.847 68.868 -0.123 0.000 1.026 286 T HN 0.694 nan 8.240 nan 0.000 0.533 287 A N 1.149 123.752 122.820 -0.361 0.000 2.304 287 A HA 0.676 4.978 4.320 -0.029 0.000 0.271 287 A C -0.125 177.222 177.584 -0.395 0.000 1.091 287 A CA -0.569 51.182 52.037 -0.478 0.000 0.812 287 A CB 0.450 18.882 19.000 -0.947 0.000 1.056 287 A HN 0.372 nan 8.150 nan 0.000 0.489 288 E N -0.203 119.789 120.200 -0.347 0.000 2.214 288 E HA 0.597 4.929 4.350 -0.029 0.000 0.274 288 E C -1.059 175.180 176.600 -0.603 0.000 0.977 288 E CA -0.276 55.852 56.400 -0.453 0.000 0.827 288 E CB 1.712 31.195 29.700 -0.360 0.000 1.130 288 E HN 0.476 nan 8.360 nan 0.000 0.394 289 L N 3.866 124.563 121.223 -0.877 0.000 2.406 289 L HA 0.482 4.804 4.340 -0.029 0.000 0.272 289 L C -1.637 174.620 176.870 -1.022 0.000 0.980 289 L CA -0.675 53.681 54.840 -0.806 0.000 0.831 289 L CB 0.652 42.275 42.059 -0.725 0.000 1.253 289 L HN 0.669 nan 8.230 nan 0.000 0.406 290 Y N 2.751 122.779 120.300 -0.454 0.000 2.425 290 Y HA 0.500 5.033 4.550 -0.027 0.000 0.344 290 Y C -0.330 175.219 175.900 -0.585 0.000 0.969 290 Y CA -0.973 56.752 58.100 -0.625 0.000 1.052 290 Y CB 1.973 40.111 38.460 -0.537 0.000 1.215 290 Y HN 0.438 nan 8.280 nan 0.000 0.451 291 H N 3.419 122.332 119.070 -0.261 0.000 2.587 291 H HA 0.297 4.835 4.556 -0.031 0.000 0.325 291 H C -1.316 173.881 175.328 -0.219 0.000 1.012 291 H CA -1.274 54.671 56.048 -0.171 0.000 1.213 291 H CB 1.031 30.732 29.762 -0.102 0.000 1.431 291 H HN 0.539 nan 8.280 nan 0.000 0.492 292 F N 4.543 124.541 119.950 0.080 0.000 2.420 292 F HA 0.303 4.813 4.527 -0.030 0.000 0.352 292 F C 1.056 176.875 175.800 0.031 0.000 1.108 292 F CA -0.348 57.703 58.000 0.085 0.000 1.162 292 F CB 0.574 39.639 39.000 0.109 0.000 1.118 292 F HN 0.399 nan 8.300 nan 0.000 0.510 293 I N -0.334 120.292 120.570 0.093 0.000 3.279 293 I HA 0.913 5.066 4.170 -0.029 0.000 0.315 293 I C -0.242 175.685 176.117 -0.316 0.000 1.225 293 I CA -1.255 60.008 61.300 -0.063 0.000 0.947 293 I CB 1.751 39.567 38.000 -0.305 0.000 1.293 293 I HN 0.536 nan 8.210 nan 0.000 0.468 294 G N 0.766 109.385 108.800 -0.301 0.000 2.488 294 G HA2 0.383 4.325 3.960 -0.029 0.000 0.318 294 G HA3 0.383 4.325 3.960 -0.029 0.000 0.318 294 G C 0.295 175.068 174.900 -0.212 0.000 1.188 294 G CA -0.598 44.175 45.100 -0.545 0.000 0.944 294 G HN 0.927 nan 8.290 nan 0.000 0.495 295 K N -0.798 119.491 120.400 -0.185 0.000 2.365 295 K HA -0.002 4.300 4.320 -0.029 0.000 0.199 295 K C 0.621 177.274 176.600 0.089 0.000 1.045 295 K CA 1.129 57.368 56.287 -0.081 0.000 0.962 295 K CB 0.201 32.586 32.500 -0.192 0.000 0.759 295 K HN 0.222 nan 8.250 nan 0.000 0.469 296 D N 1.740 122.257 120.400 0.194 0.000 2.348 296 D HA -0.038 4.584 4.640 -0.029 0.000 0.216 296 D C 1.452 177.925 176.300 0.289 0.000 0.970 296 D CA 0.832 54.994 54.000 0.270 0.000 0.889 296 D CB 0.120 41.114 40.800 0.324 0.000 0.912 296 D HN 0.607 nan 8.370 nan 0.000 0.524 297 I N -3.426 117.309 120.570 0.276 0.000 3.833 297 I HA 0.173 4.325 4.170 -0.029 0.000 0.328 297 I C 1.073 177.408 176.117 0.362 0.000 1.554 297 I CA -0.181 61.358 61.300 0.398 0.000 1.116 297 I CB 0.483 38.758 38.000 0.459 0.000 1.182 297 I HN -0.335 nan 8.210 nan 0.000 0.459 298 V N 0.690 120.745 119.914 0.235 0.000 2.515 298 V HA -0.263 3.840 4.120 -0.029 0.000 0.250 298 V C 2.312 178.474 176.094 0.115 0.000 1.058 298 V CA 1.966 64.399 62.300 0.221 0.000 1.064 298 V CB -0.808 31.159 31.823 0.240 0.000 0.675 298 V HN 0.602 nan 8.190 nan 0.000 0.461 299 Y N 0.463 120.569 120.300 -0.323 0.000 2.165 299 Y HA -0.264 4.267 4.550 -0.032 0.000 0.286 299 Y C 2.136 177.460 175.900 -0.959 0.000 1.155 299 Y CA 1.882 59.374 58.100 -1.014 0.000 1.164 299 Y CB -0.394 37.133 38.460 -1.554 0.000 0.978 299 Y HN 0.283 nan 8.280 nan 0.000 0.513 300 F N -1.715 117.992 119.950 -0.405 0.000 2.186 300 F HA -0.161 4.346 4.527 -0.033 0.000 0.299 300 F C 2.164 177.850 175.800 -0.190 0.000 1.090 300 F CA 1.774 59.524 58.000 -0.418 0.000 1.307 300 F CB -0.742 37.843 39.000 -0.692 0.000 1.019 300 F HN 0.084 nan 8.300 nan 0.000 0.489 301 H N -1.279 117.875 119.070 0.140 0.000 2.512 301 H HA 0.009 4.550 4.556 -0.025 0.000 0.279 301 H C 2.199 177.710 175.328 0.305 0.000 0.999 301 H CA 1.252 57.451 56.048 0.252 0.000 1.283 301 H CB -0.050 29.837 29.762 0.208 0.000 1.421 301 H HN 0.188 nan 8.280 nan 0.000 0.554 302 S N -1.195 114.661 115.700 0.260 0.000 2.511 302 S HA 0.170 4.622 4.470 -0.029 0.000 0.214 302 S C 1.369 176.068 174.600 0.165 0.000 0.997 302 S CA -0.086 58.316 58.200 0.338 0.000 0.908 302 S CB 0.381 63.731 63.200 0.250 0.000 0.803 302 S HN 0.252 nan 8.310 nan 0.000 0.504 303 L N -1.186 119.945 121.223 -0.153 0.000 2.862 303 L HA 0.451 4.773 4.340 -0.029 0.000 0.169 303 L C 1.993 178.805 176.870 -0.097 0.000 1.164 303 L CA 0.225 54.911 54.840 -0.257 0.000 0.858 303 L CB -0.532 41.052 42.059 -0.791 0.000 1.329 303 L HN 0.177 nan 8.230 nan 0.000 0.514 304 F N -0.305 119.562 119.950 -0.139 0.000 2.102 304 F HA -0.310 4.202 4.527 -0.025 0.000 0.298 304 F C 2.472 178.317 175.800 0.074 0.000 1.105 304 F CA 1.495 59.471 58.000 -0.040 0.000 1.239 304 F CB -0.357 38.428 39.000 -0.357 0.000 0.991 304 F HN 0.292 nan 8.300 nan 0.000 0.474 305 W N 3.186 124.521 121.300 0.058 0.000 2.354 305 W HA -0.138 4.500 4.660 -0.037 0.000 0.315 305 W C -1.042 175.438 176.519 -0.066 0.000 1.206 305 W CA 1.033 58.382 57.345 0.007 0.000 1.290 305 W CB -1.399 28.066 29.460 0.009 0.000 1.152 305 W HN -0.057 nan 8.180 nan 0.000 0.489 306 P HA -0.121 nan 4.420 nan 0.000 0.218 306 P C 1.477 178.520 177.300 -0.429 0.000 1.149 306 P CA 2.827 65.633 63.100 -0.489 0.000 0.817 306 P CB -0.477 30.820 31.700 -0.672 0.000 0.785 307 A N -0.469 122.142 122.820 -0.348 0.000 1.877 307 A HA -0.182 4.121 4.320 -0.029 0.000 0.216 307 A C 2.245 179.410 177.584 -0.698 0.000 1.186 307 A CA 1.973 53.589 52.037 -0.702 0.000 0.620 307 A CB -1.515 17.176 19.000 -0.515 0.000 0.822 307 A HN 0.077 nan 8.150 nan 0.000 0.443 308 M N -0.618 118.744 119.600 -0.396 0.000 2.082 308 M HA -0.187 4.276 4.480 -0.029 0.000 0.258 308 M C 2.144 178.298 176.300 -0.243 0.000 1.069 308 M CA 1.631 56.703 55.300 -0.379 0.000 1.102 308 M CB -0.604 31.868 32.600 -0.213 0.000 1.336 308 M HN 0.380 nan 8.290 nan 0.000 0.404 309 L N -0.544 120.476 121.223 -0.337 0.000 2.027 309 L HA -0.202 4.121 4.340 -0.029 0.000 0.206 309 L C 2.522 179.343 176.870 -0.081 0.000 1.074 309 L CA 1.332 56.037 54.840 -0.224 0.000 0.745 309 L CB -0.625 41.167 42.059 -0.444 0.000 0.898 309 L HN 0.267 nan 8.230 nan 0.000 0.433 310 E N 0.610 120.708 120.200 -0.170 0.000 2.058 310 E HA -0.202 4.131 4.350 -0.029 0.000 0.194 310 E C 2.097 178.749 176.600 0.087 0.000 0.997 310 E CA 1.627 58.001 56.400 -0.042 0.000 0.801 310 E CB -0.437 29.250 29.700 -0.021 0.000 0.746 310 E HN 0.341 nan 8.360 nan 0.000 0.450 311 G N -0.856 107.989 108.800 0.076 0.000 2.509 311 G HA2 -0.194 3.749 3.960 -0.029 0.000 0.218 311 G HA3 -0.194 3.749 3.960 -0.029 0.000 0.218 311 G C 1.296 176.363 174.900 0.279 0.000 1.124 311 G CA 0.984 46.251 45.100 0.278 0.000 0.776 311 G HN 0.385 nan 8.290 nan 0.000 0.547 312 S N -0.964 114.832 115.700 0.160 0.000 2.663 312 S HA 0.212 4.664 4.470 -0.029 0.000 0.243 312 S C 0.649 175.220 174.600 -0.047 0.000 1.009 312 S CA 0.049 58.331 58.200 0.138 0.000 0.988 312 S CB -0.013 63.331 63.200 0.241 0.000 0.896 312 S HN 0.188 nan 8.310 nan 0.000 0.502 313 N N 0.269 118.941 118.700 -0.047 0.000 2.758 313 N HA -0.138 4.585 4.740 -0.029 0.000 0.248 313 N C -1.203 174.104 175.510 -0.339 0.000 1.076 313 N CA 0.582 53.532 53.050 -0.167 0.000 0.696 313 N CB -2.014 36.351 38.487 -0.204 0.000 0.979 313 N HN 0.644 nan 8.380 nan 0.000 0.550 314 F N -0.297 119.660 119.950 0.011 0.000 2.575 314 F HA 0.590 5.086 4.527 -0.051 0.000 0.330 314 F C 1.166 176.940 175.800 -0.043 0.000 1.056 314 F CA -1.207 56.812 58.000 0.032 0.000 0.964 314 F CB 0.869 39.916 39.000 0.078 0.000 1.258 314 F HN -0.046 nan 8.300 nan 0.000 0.484 315 R N 0.907 121.508 120.500 0.168 0.000 2.679 315 R HA 0.448 4.770 4.340 -0.029 0.000 0.269 315 R C -1.266 174.957 176.300 -0.128 0.000 1.076 315 R CA -0.528 55.550 56.100 -0.036 0.000 1.160 315 R CB 0.231 30.465 30.300 -0.110 0.000 1.054 315 R HN 0.534 nan 8.270 nan 0.000 0.507 316 K N 1.140 121.399 120.400 -0.234 0.000 2.245 316 K HA 0.450 4.752 4.320 -0.029 0.000 0.234 316 K C -2.370 174.056 176.600 -0.289 0.000 1.021 316 K CA -2.236 53.841 56.287 -0.350 0.000 0.898 316 K CB 0.873 33.062 32.500 -0.517 0.000 1.163 316 K HN 0.444 nan 8.250 nan 0.000 0.459 317 P HA 0.009 nan 4.420 nan 0.000 0.265 317 P C -0.229 177.015 177.300 -0.094 0.000 1.193 317 P CA 0.374 63.388 63.100 -0.144 0.000 0.765 317 P CB 0.725 32.509 31.700 0.139 0.000 0.823 318 S N 1.033 116.551 115.700 -0.304 0.000 2.383 318 S HA -0.049 4.404 4.470 -0.029 0.000 0.227 318 S C 0.860 175.416 174.600 -0.074 0.000 1.026 318 S CA 1.204 59.265 58.200 -0.231 0.000 0.981 318 S CB -0.344 62.544 63.200 -0.519 0.000 0.818 318 S HN 0.575 nan 8.310 nan 0.000 0.472 319 N N -0.485 118.109 118.700 -0.177 0.000 2.859 319 N HA 0.399 5.122 4.740 -0.029 0.000 0.250 319 N C -2.323 172.941 175.510 -0.409 0.000 1.341 319 N CA -0.473 52.439 53.050 -0.230 0.000 0.881 319 N CB 1.288 39.573 38.487 -0.337 0.000 1.516 319 N HN -0.087 nan 8.380 nan 0.000 0.503 320 L N 1.679 122.686 121.223 -0.360 0.000 2.322 320 L HA 0.579 4.902 4.340 -0.029 0.000 0.281 320 L C -0.611 176.008 176.870 -0.418 0.000 1.014 320 L CA -0.227 54.425 54.840 -0.313 0.000 0.815 320 L CB 0.562 42.590 42.059 -0.052 0.000 1.247 320 L HN 0.423 nan 8.230 nan 0.000 0.421 321 F N 2.777 122.493 119.950 -0.390 0.000 2.347 321 F HA 0.556 5.067 4.527 -0.027 0.000 0.366 321 F C -0.026 175.591 175.800 -0.306 0.000 1.107 321 F CA -1.113 56.576 58.000 -0.519 0.000 1.058 321 F CB 1.516 39.861 39.000 -1.092 0.000 1.236 321 F HN 0.088 nan 8.300 nan 0.000 0.456 322 V N 2.935 122.817 119.914 -0.055 0.000 2.483 322 V HA 0.350 4.452 4.120 -0.029 0.000 0.295 322 V C -0.357 175.680 176.094 -0.095 0.000 1.035 322 V CA -0.757 61.471 62.300 -0.121 0.000 0.896 322 V CB 1.539 33.275 31.823 -0.145 0.000 0.986 322 V HN 0.752 nan 8.190 nan 0.000 0.447 323 H N 1.517 120.563 119.070 -0.041 0.000 2.710 323 H HA 0.872 5.411 4.556 -0.029 0.000 0.361 323 H C 0.228 175.497 175.328 -0.099 0.000 1.175 323 H CA -0.274 55.730 56.048 -0.073 0.000 1.206 323 H CB 1.332 31.064 29.762 -0.050 0.000 1.750 323 H HN 0.718 nan 8.280 nan 0.000 0.553 324 G N -0.475 108.365 108.800 0.067 0.000 2.508 324 G HA2 0.238 4.180 3.960 -0.029 0.000 0.278 324 G HA3 0.238 4.180 3.960 -0.029 0.000 0.278 324 G C -0.827 174.145 174.900 0.120 0.000 1.389 324 G CA -1.000 44.056 45.100 -0.073 0.000 1.050 324 G HN 0.611 nan 8.290 nan 0.000 0.522 325 Y N -1.714 118.644 120.300 0.097 0.000 2.298 325 Y HA 0.356 4.888 4.550 -0.030 0.000 0.329 325 Y C 0.790 176.715 175.900 0.042 0.000 1.293 325 Y CA -0.997 57.158 58.100 0.092 0.000 1.388 325 Y CB 1.169 39.668 38.460 0.066 0.000 1.309 325 Y HN 0.074 nan 8.280 nan 0.000 0.544 326 V N 1.267 121.303 119.914 0.203 0.000 2.567 326 V HA 0.303 4.405 4.120 -0.029 0.000 0.289 326 V C 0.093 176.258 176.094 0.119 0.000 1.049 326 V CA -0.528 61.830 62.300 0.097 0.000 0.969 326 V CB 1.414 33.264 31.823 0.044 0.000 0.995 326 V HN 0.900 nan 8.190 nan 0.000 0.471 327 T N 1.231 115.853 114.554 0.114 0.000 2.916 327 T HA 0.796 5.129 4.350 -0.029 0.000 0.292 327 T C -0.925 173.832 174.700 0.096 0.000 1.055 327 T CA -0.763 61.397 62.100 0.100 0.000 1.009 327 T CB 1.870 70.800 68.868 0.103 0.000 1.118 327 T HN 0.303 nan 8.240 nan 0.000 0.497 328 V N 2.783 122.743 119.914 0.076 0.000 2.487 328 V HA 0.441 4.543 4.120 -0.029 0.000 0.298 328 V C -0.069 176.063 176.094 0.063 0.000 1.028 328 V CA -0.943 61.396 62.300 0.065 0.000 0.860 328 V CB 1.125 32.979 31.823 0.052 0.000 0.991 328 V HN 1.064 nan 8.190 nan 0.000 0.427 329 N N 3.717 122.456 118.700 0.065 0.000 2.714 329 N HA -0.222 4.501 4.740 -0.029 0.000 0.250 329 N C 1.156 176.706 175.510 0.067 0.000 1.117 329 N CA 1.803 54.892 53.050 0.065 0.000 0.719 329 N CB -1.134 37.386 38.487 0.054 0.000 1.081 329 N HN 1.560 nan 8.380 nan 0.000 0.557 330 G N -2.761 106.085 108.800 0.076 0.000 2.195 330 G HA2 -0.047 3.895 3.960 -0.029 0.000 0.246 330 G HA3 -0.047 3.895 3.960 -0.029 0.000 0.246 330 G C 0.149 175.089 174.900 0.066 0.000 0.984 330 G CA 0.770 45.914 45.100 0.073 0.000 0.633 330 G HN 1.228 nan 8.290 nan 0.000 0.525 331 A N -0.570 122.287 122.820 0.062 0.000 2.386 331 A HA 0.855 5.157 4.320 -0.029 0.000 0.308 331 A C 0.198 177.814 177.584 0.053 0.000 1.128 331 A CA 0.080 52.149 52.037 0.054 0.000 0.789 331 A CB 1.054 20.080 19.000 0.043 0.000 1.325 331 A HN 0.544 nan 8.150 nan 0.000 0.437 332 K N 0.538 120.962 120.400 0.040 0.000 2.518 332 K HA 0.127 4.430 4.320 -0.029 0.000 0.276 332 K C 0.202 176.822 176.600 0.034 0.000 0.974 332 K CA 0.667 56.966 56.287 0.020 0.000 0.986 332 K CB -0.059 32.431 32.500 -0.017 0.000 0.901 332 K HN 0.669 nan 8.250 nan 0.000 0.497 333 M N 1.889 121.517 119.600 0.047 0.000 2.251 333 M HA -0.047 4.415 4.480 -0.029 0.000 0.343 333 M C 0.074 176.431 176.300 0.096 0.000 1.245 333 M CA 0.676 56.034 55.300 0.097 0.000 1.061 333 M CB 0.682 33.380 32.600 0.163 0.000 1.723 333 M HN 0.479 nan 8.290 nan 0.000 0.449 334 S N 2.514 118.275 115.700 0.102 0.000 2.659 334 S HA 0.306 4.758 4.470 -0.029 0.000 0.312 334 S C 0.586 175.238 174.600 0.086 0.000 1.114 334 S CA -0.867 57.368 58.200 0.059 0.000 1.063 334 S CB 1.086 64.308 63.200 0.037 0.000 0.996 334 S HN 0.776 nan 8.310 nan 0.000 0.478 335 K N 2.197 122.618 120.400 0.035 0.000 2.097 335 K HA -0.092 4.211 4.320 -0.029 0.000 0.206 335 K C 2.211 178.834 176.600 0.038 0.000 1.049 335 K CA 1.719 58.031 56.287 0.042 0.000 0.933 335 K CB -0.166 32.288 32.500 -0.077 0.000 0.717 335 K HN 0.759 nan 8.250 nan 0.000 0.442 336 S N 0.798 116.507 115.700 0.015 0.000 2.406 336 S HA -0.066 4.387 4.470 -0.029 0.000 0.228 336 S C 1.780 176.395 174.600 0.025 0.000 1.020 336 S CA 0.494 58.702 58.200 0.014 0.000 0.965 336 S CB -0.037 63.165 63.200 0.003 0.000 0.798 336 S HN 0.226 nan 8.310 nan 0.000 0.488 337 R N 0.691 121.211 120.500 0.034 0.000 2.317 337 R HA 0.277 4.600 4.340 -0.029 0.000 0.208 337 R C 1.292 177.618 176.300 0.044 0.000 0.914 337 R CA 0.383 56.504 56.100 0.035 0.000 1.060 337 R CB -0.172 30.149 30.300 0.036 0.000 1.015 337 R HN 0.576 nan 8.270 nan 0.000 0.498 338 G N 1.573 110.409 108.800 0.059 0.000 2.198 338 G HA2 -0.293 3.649 3.960 -0.029 0.000 0.257 338 G HA3 -0.293 3.649 3.960 -0.029 0.000 0.257 338 G C 0.624 175.567 174.900 0.071 0.000 1.042 338 G CA 0.807 45.947 45.100 0.067 0.000 0.791 338 G HN 0.451 nan 8.290 nan 0.000 0.502 339 T N -2.998 111.611 114.554 0.092 0.000 3.054 339 T HA 0.458 4.790 4.350 -0.029 0.000 0.255 339 T C 0.600 175.364 174.700 0.107 0.000 1.035 339 T CA 0.043 62.192 62.100 0.082 0.000 0.941 339 T CB 0.212 69.121 68.868 0.068 0.000 1.026 339 T HN 0.808 nan 8.240 nan 0.000 0.533 340 F N 2.839 122.794 119.950 0.008 0.000 2.377 340 F HA 0.608 5.117 4.527 -0.030 0.000 0.360 340 F C -0.706 175.120 175.800 0.043 0.000 1.147 340 F CA -2.131 55.865 58.000 -0.007 0.000 1.170 340 F CB -0.037 38.944 39.000 -0.033 0.000 1.339 340 F HN 0.061 nan 8.300 nan 0.000 0.552 341 I N 6.644 126.979 120.570 -0.391 0.000 2.362 341 I HA 0.258 4.410 4.170 -0.029 0.000 0.289 341 I C -0.072 175.909 176.117 -0.225 0.000 0.994 341 I CA -0.859 60.335 61.300 -0.176 0.000 1.158 341 I CB 1.401 39.424 38.000 0.037 0.000 1.315 341 I HN 0.431 nan 8.210 nan 0.000 0.451 342 K N 3.667 124.004 120.400 -0.104 0.000 2.219 342 K HA 0.308 4.610 4.320 -0.029 0.000 0.258 342 K C 1.033 177.706 176.600 0.121 0.000 1.008 342 K CA -0.133 56.151 56.287 -0.005 0.000 0.928 342 K CB 0.998 33.534 32.500 0.061 0.000 0.983 342 K HN 0.747 nan 8.250 nan 0.000 0.484 343 A N 1.448 124.330 122.820 0.104 0.000 1.930 343 A HA -0.181 4.121 4.320 -0.029 0.000 0.217 343 A C 2.176 179.965 177.584 0.341 0.000 1.175 343 A CA 2.046 54.230 52.037 0.245 0.000 0.627 343 A CB -0.717 18.339 19.000 0.094 0.000 0.815 343 A HN 0.822 nan 8.150 nan 0.000 0.443 344 S N -0.657 115.148 115.700 0.175 0.000 2.356 344 S HA -0.167 4.285 4.470 -0.029 0.000 0.223 344 S C 1.880 176.580 174.600 0.167 0.000 1.032 344 S CA 1.956 60.240 58.200 0.139 0.000 1.005 344 S CB -1.330 61.912 63.200 0.071 0.000 0.867 344 S HN 0.476 nan 8.310 nan 0.000 0.449 345 T N 1.339 116.002 114.554 0.182 0.000 2.720 345 T HA -0.125 4.208 4.350 -0.029 0.000 0.268 345 T C 1.330 176.208 174.700 0.297 0.000 1.037 345 T CA 1.274 63.495 62.100 0.202 0.000 1.144 345 T CB -0.646 68.324 68.868 0.170 0.000 0.864 345 T HN 0.611 nan 8.240 nan 0.000 0.444 346 W N 1.910 123.318 121.300 0.180 0.000 2.304 346 W HA -0.165 4.478 4.660 -0.029 0.000 0.315 346 W C 1.593 178.229 176.519 0.196 0.000 1.233 346 W CA 1.189 58.672 57.345 0.232 0.000 1.261 346 W CB -0.653 28.991 29.460 0.306 0.000 1.150 346 W HN 0.269 nan 8.180 nan 0.000 0.494 347 L N 1.062 122.448 121.223 0.271 0.000 2.362 347 L HA -0.217 4.105 4.340 -0.029 0.000 0.219 347 L C 2.024 178.842 176.870 -0.087 0.000 1.134 347 L CA 0.757 55.627 54.840 0.050 0.000 0.807 347 L CB -0.909 41.139 42.059 -0.017 0.000 0.927 347 L HN -0.043 nan 8.230 nan 0.000 0.447 348 N N -0.891 117.745 118.700 -0.108 0.000 2.331 348 N HA -0.129 4.593 4.740 -0.029 0.000 0.180 348 N C 1.664 176.837 175.510 -0.561 0.000 1.019 348 N CA 1.082 53.951 53.050 -0.302 0.000 0.881 348 N CB -0.058 38.220 38.487 -0.348 0.000 0.972 348 N HN 0.495 nan 8.380 nan 0.000 0.435 349 H N -1.919 116.903 119.070 -0.415 0.000 2.460 349 H HA 0.236 4.774 4.556 -0.030 0.000 0.297 349 H C 0.067 174.806 175.328 -0.981 0.000 1.023 349 H CA 0.344 55.949 56.048 -0.738 0.000 1.321 349 H CB 0.618 29.826 29.762 -0.924 0.000 1.455 349 H HN 0.044 nan 8.280 nan 0.000 0.539 350 F N 1.346 121.069 119.950 -0.379 0.000 2.620 350 F HA 0.177 4.686 4.527 -0.030 0.000 0.320 350 F C 0.012 175.762 175.800 -0.083 0.000 1.069 350 F CA -1.397 56.439 58.000 -0.273 0.000 0.953 350 F CB 1.552 40.241 39.000 -0.518 0.000 1.322 350 F HN -0.001 nan 8.300 nan 0.000 0.479 351 D N 0.761 121.339 120.400 0.296 0.000 2.411 351 D HA 0.331 4.953 4.640 -0.029 0.000 0.251 351 D C 0.721 177.234 176.300 0.355 0.000 1.201 351 D CA -0.311 53.813 54.000 0.206 0.000 0.996 351 D CB 0.757 41.629 40.800 0.120 0.000 1.101 351 D HN 0.546 nan 8.370 nan 0.000 0.504 352 A N 0.211 123.113 122.820 0.137 0.000 1.898 352 A HA -0.166 4.136 4.320 -0.029 0.000 0.216 352 A C 1.698 179.501 177.584 0.364 0.000 1.181 352 A CA 1.450 53.565 52.037 0.129 0.000 0.620 352 A CB -0.711 18.247 19.000 -0.071 0.000 0.819 352 A HN 0.581 nan 8.150 nan 0.000 0.442 353 D N 0.386 120.982 120.400 0.326 0.000 2.133 353 D HA -0.175 4.447 4.640 -0.029 0.000 0.195 353 D C 2.506 179.057 176.300 0.418 0.000 0.997 353 D CA 1.922 56.131 54.000 0.350 0.000 0.840 353 D CB -0.293 40.732 40.800 0.374 0.000 0.947 353 D HN 0.583 nan 8.370 nan 0.000 0.452 354 S N 0.230 116.249 115.700 0.532 0.000 2.359 354 S HA -0.182 4.270 4.470 -0.029 0.000 0.224 354 S C 2.048 177.022 174.600 0.623 0.000 1.035 354 S CA 0.878 59.427 58.200 0.583 0.000 1.018 354 S CB -0.711 62.892 63.200 0.672 0.000 0.876 354 S HN 0.228 nan 8.310 nan 0.000 0.448 355 L N 1.898 123.431 121.223 0.515 0.000 2.056 355 L HA 0.096 4.419 4.340 -0.029 0.000 0.207 355 L C 2.668 179.536 176.870 -0.003 0.000 1.078 355 L CA 1.532 56.373 54.840 0.003 0.000 0.749 355 L CB -0.726 41.004 42.059 -0.548 0.000 0.901 355 L HN 0.218 nan 8.230 nan 0.000 0.433 356 R N -1.848 118.770 120.500 0.196 0.000 2.083 356 R HA -0.257 4.065 4.340 -0.029 0.000 0.237 356 R C 2.272 178.714 176.300 0.238 0.000 1.137 356 R CA 2.095 58.326 56.100 0.219 0.000 0.951 356 R CB -0.875 29.571 30.300 0.244 0.000 0.851 356 R HN 0.433 nan 8.270 nan 0.000 0.434 357 Y N 0.257 120.663 120.300 0.177 0.000 2.114 357 Y HA -0.322 4.211 4.550 -0.029 0.000 0.284 357 Y C 2.176 178.187 175.900 0.184 0.000 1.143 357 Y CA 1.544 59.736 58.100 0.153 0.000 1.135 357 Y CB -0.697 37.831 38.460 0.113 0.000 0.980 357 Y HN 0.065 nan 8.280 nan 0.000 0.499 358 Y N -0.462 119.881 120.300 0.073 0.000 2.097 358 Y HA -0.372 4.160 4.550 -0.030 0.000 0.282 358 Y C 2.363 178.284 175.900 0.035 0.000 1.152 358 Y CA 2.297 60.408 58.100 0.019 0.000 1.136 358 Y CB -1.010 37.584 38.460 0.224 0.000 0.975 358 Y HN 0.283 nan 8.280 nan 0.000 0.498 359 Y N -0.921 119.472 120.300 0.155 0.000 2.165 359 Y HA -0.312 4.221 4.550 -0.029 0.000 0.286 359 Y C 2.558 178.460 175.900 0.003 0.000 1.155 359 Y CA 1.113 59.253 58.100 0.067 0.000 1.164 359 Y CB -0.454 38.044 38.460 0.063 0.000 0.978 359 Y HN 0.100 nan 8.280 nan 0.000 0.513 360 T N -0.110 114.555 114.554 0.185 0.000 2.788 360 T HA -0.201 4.131 4.350 -0.029 0.000 0.268 360 T C 2.013 176.743 174.700 0.050 0.000 1.044 360 T CA 1.077 63.296 62.100 0.198 0.000 1.139 360 T CB -0.420 68.518 68.868 0.116 0.000 0.867 360 T HN 0.451 nan 8.240 nan 0.000 0.454 361 A N 1.293 123.961 122.820 -0.253 0.000 2.067 361 A HA -0.052 4.250 4.320 -0.029 0.000 0.219 361 A C 2.240 179.711 177.584 -0.189 0.000 1.158 361 A CA 1.082 52.931 52.037 -0.314 0.000 0.661 361 A CB -0.163 18.473 19.000 -0.606 0.000 0.801 361 A HN 0.288 nan 8.150 nan 0.000 0.452 362 K N -0.916 119.391 120.400 -0.155 0.000 2.334 362 K HA 0.266 4.568 4.320 -0.029 0.000 0.195 362 K C 0.244 176.820 176.600 -0.040 0.000 1.045 362 K CA -0.101 56.125 56.287 -0.102 0.000 1.004 362 K CB -0.053 32.395 32.500 -0.087 0.000 0.837 362 K HN 0.407 nan 8.250 nan 0.000 0.510 363 L N 1.861 123.088 121.223 0.007 0.000 2.467 363 L HA -0.013 4.309 4.340 -0.029 0.000 0.270 363 L C 0.873 177.694 176.870 -0.083 0.000 1.205 363 L CA 0.035 54.848 54.840 -0.045 0.000 0.828 363 L CB 0.786 42.819 42.059 -0.044 0.000 1.101 363 L HN 0.144 nan 8.230 nan 0.000 0.479 364 S N -1.174 114.429 115.700 -0.161 0.000 2.819 364 S HA 0.296 4.748 4.470 -0.029 0.000 0.299 364 S C 0.283 174.737 174.600 -0.244 0.000 1.192 364 S CA -0.017 58.080 58.200 -0.171 0.000 0.847 364 S CB 1.296 64.425 63.200 -0.117 0.000 1.224 364 S HN 0.547 nan 8.310 nan 0.000 0.537 365 S N -0.577 114.993 115.700 -0.216 0.000 2.631 365 S HA 0.324 4.777 4.470 -0.029 0.000 0.217 365 S C 0.536 175.023 174.600 -0.188 0.000 0.958 365 S CA -0.598 57.455 58.200 -0.245 0.000 0.920 365 S CB -0.497 62.573 63.200 -0.217 0.000 0.776 365 S HN 0.625 nan 8.310 nan 0.000 0.517 366 R N 0.210 120.617 120.500 -0.155 0.000 2.705 366 R HA 0.602 4.924 4.340 -0.029 0.000 0.246 366 R C -0.466 175.760 176.300 -0.122 0.000 1.142 366 R CA -0.893 55.128 56.100 -0.131 0.000 1.114 366 R CB 0.649 30.882 30.300 -0.112 0.000 1.256 366 R HN 0.225 nan 8.270 nan 0.000 0.536 367 I N 1.503 122.001 120.570 -0.119 0.000 2.291 367 I HA 0.193 4.346 4.170 -0.029 0.000 0.292 367 I C -0.543 175.507 176.117 -0.110 0.000 1.064 367 I CA 0.275 61.503 61.300 -0.120 0.000 1.269 367 I CB 0.427 38.339 38.000 -0.147 0.000 1.418 367 I HN 0.321 nan 8.210 nan 0.000 0.485 368 D N 4.980 125.326 120.400 -0.089 0.000 2.859 368 D HA 0.173 4.796 4.640 -0.029 0.000 0.223 368 D C -1.152 175.117 176.300 -0.051 0.000 1.218 368 D CA -0.599 53.355 54.000 -0.076 0.000 0.850 368 D CB 2.706 43.469 40.800 -0.063 0.000 1.656 368 D HN 0.325 nan 8.370 nan 0.000 0.484 369 D N 1.143 121.520 120.400 -0.037 0.000 2.449 369 D HA 0.102 4.724 4.640 -0.029 0.000 0.236 369 D C 0.239 176.555 176.300 0.026 0.000 1.149 369 D CA 0.329 54.338 54.000 0.016 0.000 0.878 369 D CB 0.960 41.800 40.800 0.068 0.000 1.198 369 D HN 0.222 nan 8.370 nan 0.000 0.446 370 I N 1.874 122.463 120.570 0.032 0.000 2.362 370 I HA 0.153 4.305 4.170 -0.029 0.000 0.289 370 I C 0.095 176.277 176.117 0.109 0.000 0.994 370 I CA -0.637 60.684 61.300 0.036 0.000 1.158 370 I CB 1.242 39.206 38.000 -0.061 0.000 1.315 370 I HN 0.198 nan 8.210 nan 0.000 0.451 371 D N 6.403 126.898 120.400 0.158 0.000 2.233 371 D HA 0.276 4.899 4.640 -0.029 0.000 0.240 371 D C -0.600 175.888 176.300 0.314 0.000 1.074 371 D CA -0.297 53.819 54.000 0.192 0.000 0.838 371 D CB 1.416 42.308 40.800 0.153 0.000 1.124 371 D HN 0.400 nan 8.370 nan 0.000 0.475 372 L N 5.222 126.588 121.223 0.237 0.000 2.328 372 L HA 0.248 4.570 4.340 -0.029 0.000 0.280 372 L C -0.121 176.769 176.870 0.033 0.000 1.111 372 L CA -0.371 54.536 54.840 0.111 0.000 0.909 372 L CB -0.044 42.011 42.059 -0.008 0.000 1.277 372 L HN 0.429 nan 8.230 nan 0.000 0.433 373 N N 4.302 123.057 118.700 0.093 0.000 2.401 373 N HA 0.083 4.805 4.740 -0.029 0.000 0.255 373 N C 0.932 176.457 175.510 0.025 0.000 1.110 373 N CA -0.246 52.860 53.050 0.093 0.000 0.949 373 N CB 1.338 39.926 38.487 0.169 0.000 1.110 373 N HN 0.650 nan 8.380 nan 0.000 0.490 374 L N 3.158 124.396 121.223 0.025 0.000 2.093 374 L HA -0.148 4.174 4.340 -0.029 0.000 0.208 374 L C 1.708 178.653 176.870 0.125 0.000 1.085 374 L CA 1.098 55.963 54.840 0.042 0.000 0.755 374 L CB -0.108 41.972 42.059 0.036 0.000 0.904 374 L HN 0.499 nan 8.230 nan 0.000 0.435 375 E N -0.003 120.260 120.200 0.106 0.000 2.077 375 E HA -0.245 4.088 4.350 -0.029 0.000 0.193 375 E C 1.735 178.410 176.600 0.125 0.000 0.989 375 E CA 1.371 57.836 56.400 0.108 0.000 0.800 375 E CB -0.278 29.474 29.700 0.087 0.000 0.746 375 E HN 0.364 nan 8.360 nan 0.000 0.452 376 D N -0.694 119.798 120.400 0.153 0.000 2.178 376 D HA -0.154 4.468 4.640 -0.029 0.000 0.202 376 D C 1.533 177.996 176.300 0.272 0.000 0.974 376 D CA 0.532 54.661 54.000 0.215 0.000 0.841 376 D CB -0.113 40.862 40.800 0.291 0.000 0.953 376 D HN 0.155 nan 8.370 nan 0.000 0.478 377 F N 0.424 120.356 119.950 -0.031 0.000 2.095 377 F HA -0.197 4.312 4.527 -0.029 0.000 0.298 377 F C 2.007 177.812 175.800 0.007 0.000 1.104 377 F CA 1.279 59.169 58.000 -0.183 0.000 1.232 377 F CB -0.596 38.129 39.000 -0.459 0.000 0.987 377 F HN -0.107 nan 8.300 nan 0.000 0.475 378 V N 0.423 120.274 119.914 -0.105 0.000 2.295 378 V HA -0.306 3.797 4.120 -0.029 0.000 0.246 378 V C 2.440 178.471 176.094 -0.104 0.000 1.049 378 V CA 2.074 64.262 62.300 -0.185 0.000 1.024 378 V CB -0.775 31.058 31.823 0.018 0.000 0.648 378 V HN 0.328 nan 8.190 nan 0.000 0.447 379 Q N -0.392 119.409 119.800 0.002 0.000 2.124 379 Q HA -0.163 4.159 4.340 -0.029 0.000 0.202 379 Q C 2.264 178.291 176.000 0.045 0.000 0.977 379 Q CA 1.547 57.371 55.803 0.034 0.000 0.850 379 Q CB -0.507 28.270 28.738 0.065 0.000 0.901 379 Q HN 0.504 nan 8.270 nan 0.000 0.429 380 R N -0.408 120.147 120.500 0.091 0.000 2.073 380 R HA -0.009 4.313 4.340 -0.029 0.000 0.229 380 R C 2.128 178.487 176.300 0.099 0.000 1.120 380 R CA 0.735 56.925 56.100 0.149 0.000 0.967 380 R CB -0.239 30.240 30.300 0.298 0.000 0.862 380 R HN 0.093 nan 8.270 nan 0.000 0.436 381 V N 1.494 121.398 119.914 -0.017 0.000 2.343 381 V HA -0.254 3.849 4.120 -0.029 0.000 0.247 381 V C 1.668 177.702 176.094 -0.100 0.000 1.051 381 V CA 1.898 64.134 62.300 -0.105 0.000 1.036 381 V CB -0.556 31.103 31.823 -0.273 0.000 0.654 381 V HN 0.384 nan 8.190 nan 0.000 0.451 382 N N 0.511 119.173 118.700 -0.064 0.000 2.120 382 N HA -0.095 4.627 4.740 -0.029 0.000 0.188 382 N C 1.857 177.356 175.510 -0.020 0.000 1.024 382 N CA 1.676 54.714 53.050 -0.020 0.000 0.852 382 N CB -0.517 37.967 38.487 -0.005 0.000 1.003 382 N HN 0.489 nan 8.380 nan 0.000 0.424 383 A N 0.895 123.711 122.820 -0.008 0.000 1.873 383 A HA -0.104 4.198 4.320 -0.029 0.000 0.215 383 A C 1.739 179.315 177.584 -0.013 0.000 1.186 383 A CA 1.615 53.655 52.037 0.005 0.000 0.616 383 A CB -0.325 18.694 19.000 0.031 0.000 0.823 383 A HN 0.120 nan 8.150 nan 0.000 0.442 384 D N -0.498 119.879 120.400 -0.038 0.000 2.197 384 D HA -0.002 4.620 4.640 -0.029 0.000 0.212 384 D C 1.906 178.072 176.300 -0.223 0.000 0.963 384 D CA 0.739 54.684 54.000 -0.091 0.000 0.864 384 D CB -0.163 40.615 40.800 -0.036 0.000 1.009 384 D HN 0.281 nan 8.370 nan 0.000 0.479 385 I N 0.613 120.966 120.570 -0.361 0.000 2.206 385 I HA -0.109 4.044 4.170 -0.029 0.000 0.239 385 I C 2.489 178.461 176.117 -0.241 0.000 1.078 385 I CA 0.657 61.688 61.300 -0.447 0.000 1.367 385 I CB -1.137 36.400 38.000 -0.771 0.000 1.078 385 I HN -0.108 nan 8.210 nan 0.000 0.413 386 V N 1.309 121.140 119.914 -0.138 0.000 2.270 386 V HA -0.187 3.916 4.120 -0.029 0.000 0.245 386 V C 2.114 178.206 176.094 -0.003 0.000 1.043 386 V CA 1.717 64.013 62.300 -0.007 0.000 1.014 386 V CB -0.648 31.212 31.823 0.062 0.000 0.645 386 V HN 0.445 nan 8.190 nan 0.000 0.447 387 N N -0.746 117.949 118.700 -0.010 0.000 2.424 387 N HA 0.002 4.725 4.740 -0.029 0.000 0.178 387 N C 1.690 177.213 175.510 0.023 0.000 1.060 387 N CA 0.634 53.689 53.050 0.008 0.000 0.901 387 N CB 0.347 38.839 38.487 0.008 0.000 0.979 387 N HN 0.515 nan 8.380 nan 0.000 0.451 388 K N -0.059 120.350 120.400 0.015 0.000 2.225 388 K HA 0.144 4.446 4.320 -0.029 0.000 0.204 388 K C 1.921 178.568 176.600 0.079 0.000 1.047 388 K CA 0.299 56.614 56.287 0.048 0.000 0.970 388 K CB 0.294 32.819 32.500 0.041 0.000 0.939 388 K HN -0.146 nan 8.250 nan 0.000 0.472 389 V N 1.124 121.069 119.914 0.051 0.000 2.300 389 V HA -0.137 3.966 4.120 -0.029 0.000 0.241 389 V C 2.173 178.397 176.094 0.218 0.000 1.034 389 V CA 1.206 63.581 62.300 0.125 0.000 1.021 389 V CB -0.024 31.820 31.823 0.035 0.000 0.662 389 V HN 0.017 nan 8.190 nan 0.000 0.458 390 V N 0.961 120.946 119.914 0.119 0.000 2.626 390 V HA -0.247 3.856 4.120 -0.029 0.000 0.252 390 V C 2.261 178.348 176.094 -0.011 0.000 1.067 390 V CA 2.052 64.404 62.300 0.087 0.000 1.081 390 V CB -1.092 30.759 31.823 0.046 0.000 0.686 390 V HN 0.655 nan 8.190 nan 0.000 0.468 391 N N 0.345 119.063 118.700 0.030 0.000 2.137 391 N HA -0.190 4.532 4.740 -0.029 0.000 0.190 391 N C 1.836 177.364 175.510 0.030 0.000 1.017 391 N CA 1.321 54.388 53.050 0.027 0.000 0.859 391 N CB -0.066 38.450 38.487 0.048 0.000 1.002 391 N HN 0.448 nan 8.380 nan 0.000 0.428 392 L N 0.343 121.609 121.223 0.071 0.000 2.131 392 L HA -0.131 4.192 4.340 -0.029 0.000 0.210 392 L C 2.482 179.325 176.870 -0.045 0.000 1.092 392 L CA 1.132 56.031 54.840 0.098 0.000 0.759 392 L CB -0.302 41.896 42.059 0.231 0.000 0.903 392 L HN 0.225 nan 8.230 nan 0.000 0.435 393 A N -0.280 122.331 122.820 -0.349 0.000 1.887 393 A HA -0.109 4.193 4.320 -0.029 0.000 0.212 393 A C 2.490 179.978 177.584 -0.161 0.000 1.198 393 A CA 1.123 52.844 52.037 -0.527 0.000 0.628 393 A CB -0.534 17.631 19.000 -1.391 0.000 0.847 393 A HN 0.426 nan 8.150 nan 0.000 0.449 394 S N 1.129 116.776 115.700 -0.088 0.000 2.399 394 S HA -0.227 4.225 4.470 -0.029 0.000 0.231 394 S C 1.955 176.539 174.600 -0.027 0.000 1.022 394 S CA 1.273 59.487 58.200 0.024 0.000 0.983 394 S CB -0.563 62.660 63.200 0.038 0.000 0.803 394 S HN 0.744 nan 8.310 nan 0.000 0.480 395 R N 1.034 121.539 120.500 0.007 0.000 2.276 395 R HA 0.192 4.514 4.340 -0.029 0.000 0.203 395 R C 1.081 177.442 176.300 0.102 0.000 1.017 395 R CA 1.031 57.158 56.100 0.046 0.000 1.010 395 R CB -0.347 30.015 30.300 0.102 0.000 0.900 395 R HN 0.339 nan 8.270 nan 0.000 0.469 396 N N 0.613 119.378 118.700 0.108 0.000 2.460 396 N HA 0.123 4.845 4.740 -0.029 0.000 0.193 396 N C 1.505 177.131 175.510 0.193 0.000 1.080 396 N CA 0.859 54.036 53.050 0.211 0.000 0.869 396 N CB 0.421 39.031 38.487 0.205 0.000 1.201 396 N HN 0.234 nan 8.380 nan 0.000 0.457 397 A N 1.101 123.985 122.820 0.106 0.000 1.902 397 A HA -0.003 4.300 4.320 -0.029 0.000 0.217 397 A C 2.250 179.833 177.584 -0.001 0.000 1.181 397 A CA 2.066 54.172 52.037 0.115 0.000 0.623 397 A CB -1.211 17.765 19.000 -0.041 0.000 0.818 397 A HN 0.305 nan 8.150 nan 0.000 0.443 398 G N -0.875 107.820 108.800 -0.174 0.000 2.491 398 G HA2 -0.249 3.694 3.960 -0.029 0.000 0.218 398 G HA3 -0.249 3.694 3.960 -0.029 0.000 0.218 398 G C 1.452 176.274 174.900 -0.129 0.000 1.180 398 G CA 1.173 46.118 45.100 -0.259 0.000 0.774 398 G HN 0.497 nan 8.290 nan 0.000 0.562 399 F N 0.543 120.531 119.950 0.064 0.000 2.095 399 F HA -0.087 4.422 4.527 -0.029 0.000 0.298 399 F C 2.739 178.667 175.800 0.214 0.000 1.104 399 F CA 0.448 58.521 58.000 0.122 0.000 1.232 399 F CB -0.132 38.984 39.000 0.193 0.000 0.987 399 F HN 0.026 nan 8.300 nan 0.000 0.475 400 I N 0.367 121.209 120.570 0.453 0.000 2.163 400 I HA -0.309 3.844 4.170 -0.029 0.000 0.243 400 I C 2.050 178.343 176.117 0.292 0.000 1.085 400 I CA 1.530 63.096 61.300 0.443 0.000 1.347 400 I CB -1.240 36.948 38.000 0.313 0.000 1.044 400 I HN 0.254 nan 8.210 nan 0.000 0.408 401 N N 1.152 119.958 118.700 0.177 0.000 2.142 401 N HA -0.159 4.564 4.740 -0.029 0.000 0.186 401 N C 1.798 177.332 175.510 0.041 0.000 1.023 401 N CA 1.236 54.342 53.050 0.093 0.000 0.852 401 N CB -0.095 38.413 38.487 0.035 0.000 0.998 401 N HN 0.480 nan 8.380 nan 0.000 0.424 402 K N 0.681 121.090 120.400 0.015 0.000 2.076 402 K HA 0.072 4.374 4.320 -0.029 0.000 0.204 402 K C 1.975 178.518 176.600 -0.095 0.000 1.051 402 K CA 0.779 57.046 56.287 -0.033 0.000 0.949 402 K CB 0.098 32.576 32.500 -0.037 0.000 0.726 402 K HN 0.088 nan 8.250 nan 0.000 0.443 403 R N -0.603 119.781 120.500 -0.193 0.000 2.237 403 R HA 0.126 4.449 4.340 -0.029 0.000 0.195 403 R C 0.582 176.412 176.300 -0.783 0.000 0.956 403 R CA 0.498 56.253 56.100 -0.575 0.000 1.029 403 R CB 0.379 30.091 30.300 -0.980 0.000 0.972 403 R HN 0.094 nan 8.270 nan 0.000 0.493 404 F N 0.299 120.285 119.950 0.060 0.000 2.791 404 F HA 0.270 4.779 4.527 -0.029 0.000 0.316 404 F C -0.126 175.695 175.800 0.035 0.000 1.134 404 F CA -0.661 57.365 58.000 0.043 0.000 1.222 404 F CB 0.533 39.561 39.000 0.048 0.000 1.034 404 F HN -0.105 nan 8.300 nan 0.000 0.516 405 D N 1.153 121.618 120.400 0.108 0.000 2.837 405 D HA -0.205 4.418 4.640 -0.029 0.000 0.230 405 D C 1.537 177.890 176.300 0.088 0.000 1.152 405 D CA 1.324 55.369 54.000 0.074 0.000 0.736 405 D CB -0.871 39.965 40.800 0.061 0.000 1.084 405 D HN 0.752 nan 8.370 nan 0.000 0.429 406 G N -1.355 107.520 108.800 0.125 0.000 2.168 406 G HA2 -0.345 3.597 3.960 -0.029 0.000 0.263 406 G HA3 -0.345 3.597 3.960 -0.029 0.000 0.263 406 G C 0.394 175.355 174.900 0.102 0.000 0.977 406 G CA 0.466 45.638 45.100 0.119 0.000 0.659 406 G HN 0.531 nan 8.290 nan 0.000 0.533 407 V N 1.675 121.662 119.914 0.122 0.000 2.407 407 V HA 0.577 4.679 4.120 -0.029 0.000 0.278 407 V C 1.005 177.140 176.094 0.067 0.000 1.037 407 V CA -0.735 61.612 62.300 0.078 0.000 0.900 407 V CB 1.589 33.452 31.823 0.066 0.000 0.983 407 V HN 0.319 nan 8.190 nan 0.000 0.459 408 L N 3.773 125.025 121.223 0.047 0.000 2.418 408 L HA 0.586 4.909 4.340 -0.029 0.000 0.265 408 L C 1.059 177.906 176.870 -0.039 0.000 1.143 408 L CA -0.263 54.583 54.840 0.010 0.000 0.809 408 L CB 0.809 42.888 42.059 0.034 0.000 1.124 408 L HN 0.791 nan 8.230 nan 0.000 0.456 409 A N 1.767 124.531 122.820 -0.093 0.000 2.521 409 A HA 0.017 4.320 4.320 -0.029 0.000 0.237 409 A C 1.225 178.763 177.584 -0.077 0.000 1.087 409 A CA 0.194 52.165 52.037 -0.109 0.000 0.777 409 A CB 0.107 19.029 19.000 -0.130 0.000 1.035 409 A HN 0.805 nan 8.150 nan 0.000 0.510 410 S N -0.037 115.621 115.700 -0.071 0.000 2.496 410 S HA 0.089 4.541 4.470 -0.029 0.000 0.224 410 S C 0.218 174.774 174.600 -0.073 0.000 0.996 410 S CA 1.033 59.198 58.200 -0.059 0.000 0.927 410 S CB -0.198 62.975 63.200 -0.045 0.000 0.774 410 S HN 0.715 nan 8.310 nan 0.000 0.524 411 E N -0.350 119.798 120.200 -0.087 0.000 2.393 411 E HA 0.463 4.795 4.350 -0.029 0.000 0.273 411 E C -1.176 175.349 176.600 -0.125 0.000 0.918 411 E CA -0.584 55.756 56.400 -0.101 0.000 0.773 411 E CB 1.111 30.764 29.700 -0.078 0.000 1.275 411 E HN 0.026 nan 8.360 nan 0.000 0.451 412 L N 1.907 123.035 121.223 -0.159 0.000 2.455 412 L HA 0.137 4.460 4.340 -0.029 0.000 0.272 412 L C 1.253 178.053 176.870 -0.117 0.000 1.174 412 L CA 0.011 54.742 54.840 -0.182 0.000 0.869 412 L CB 0.561 42.474 42.059 -0.244 0.000 1.130 412 L HN 0.830 nan 8.230 nan 0.000 0.474 413 A N 2.475 125.239 122.820 -0.094 0.000 1.930 413 A HA -0.126 4.176 4.320 -0.029 0.000 0.217 413 A C 0.931 178.497 177.584 -0.029 0.000 1.175 413 A CA 1.336 53.351 52.037 -0.036 0.000 0.627 413 A CB -0.106 18.918 19.000 0.039 0.000 0.815 413 A HN 0.775 nan 8.150 nan 0.000 0.443 414 D N -2.064 118.284 120.400 -0.087 0.000 2.405 414 D HA 0.313 4.936 4.640 -0.029 0.000 0.264 414 D C -2.293 173.967 176.300 -0.067 0.000 1.240 414 D CA -1.765 52.193 54.000 -0.071 0.000 0.893 414 D CB 1.074 41.804 40.800 -0.118 0.000 1.198 414 D HN -0.023 nan 8.370 nan 0.000 0.514 415 P HA -0.138 nan 4.420 nan 0.000 0.218 415 P C 1.389 178.717 177.300 0.047 0.000 1.148 415 P CA 1.104 64.201 63.100 -0.004 0.000 0.822 415 P CB 0.537 32.227 31.700 -0.016 0.000 0.784 416 Q N -1.117 118.701 119.800 0.029 0.000 2.046 416 Q HA -0.146 4.177 4.340 -0.029 0.000 0.200 416 Q C 2.085 178.119 176.000 0.056 0.000 0.975 416 Q CA 0.993 56.822 55.803 0.043 0.000 0.836 416 Q CB -0.788 27.972 28.738 0.036 0.000 0.896 416 Q HN 0.142 nan 8.270 nan 0.000 0.428 417 L N -0.238 121.002 121.223 0.028 0.000 2.046 417 L HA -0.211 4.111 4.340 -0.029 0.000 0.208 417 L C 2.081 178.977 176.870 0.043 0.000 1.077 417 L CA 1.794 56.651 54.840 0.028 0.000 0.747 417 L CB -0.764 41.232 42.059 -0.105 0.000 0.896 417 L HN 0.213 nan 8.230 nan 0.000 0.432 418 Y N 0.475 120.694 120.300 -0.134 0.000 2.165 418 Y HA -0.301 4.231 4.550 -0.029 0.000 0.286 418 Y C 2.723 178.633 175.900 0.016 0.000 1.155 418 Y CA 2.389 60.407 58.100 -0.137 0.000 1.164 418 Y CB -0.166 38.200 38.460 -0.157 0.000 0.978 418 Y HN 0.248 nan 8.280 nan 0.000 0.513 419 K N -0.926 119.534 120.400 0.101 0.000 2.147 419 K HA -0.161 4.142 4.320 -0.029 0.000 0.205 419 K C 1.886 178.507 176.600 0.034 0.000 1.049 419 K CA 1.764 58.083 56.287 0.054 0.000 0.936 419 K CB -0.190 32.352 32.500 0.069 0.000 0.722 419 K HN 0.292 nan 8.250 nan 0.000 0.446 420 T N 0.462 115.067 114.554 0.085 0.000 2.720 420 T HA -0.131 4.201 4.350 -0.029 0.000 0.268 420 T C 1.441 176.182 174.700 0.067 0.000 1.037 420 T CA 1.515 63.666 62.100 0.085 0.000 1.144 420 T CB -0.300 68.644 68.868 0.127 0.000 0.864 420 T HN 0.204 nan 8.240 nan 0.000 0.444 421 F N 1.576 121.430 119.950 -0.161 0.000 2.146 421 F HA -0.114 4.396 4.527 -0.029 0.000 0.298 421 F C 3.004 178.706 175.800 -0.163 0.000 1.096 421 F CA 1.267 59.162 58.000 -0.174 0.000 1.275 421 F CB -0.564 38.248 39.000 -0.314 0.000 1.008 421 F HN 0.215 nan 8.300 nan 0.000 0.480 422 T N -3.444 111.051 114.554 -0.099 0.000 2.995 422 T HA -0.118 4.214 4.350 -0.029 0.000 0.269 422 T C 1.354 176.043 174.700 -0.020 0.000 1.091 422 T CA 1.194 63.235 62.100 -0.099 0.000 1.128 422 T CB -0.389 68.388 68.868 -0.153 0.000 0.891 422 T HN 0.051 nan 8.240 nan 0.000 0.492 423 D N 1.958 122.347 120.400 -0.018 0.000 2.264 423 D HA 0.138 4.760 4.640 -0.029 0.000 0.208 423 D C 2.160 178.435 176.300 -0.041 0.000 0.966 423 D CA 1.015 55.006 54.000 -0.016 0.000 0.864 423 D CB -0.395 40.396 40.800 -0.015 0.000 0.933 423 D HN 0.604 nan 8.370 nan 0.000 0.499 424 A N 0.475 123.250 122.820 -0.074 0.000 2.206 424 A HA 0.203 4.505 4.320 -0.029 0.000 0.211 424 A C 2.196 179.647 177.584 -0.221 0.000 1.158 424 A CA 1.091 53.031 52.037 -0.163 0.000 0.761 424 A CB -0.241 18.613 19.000 -0.244 0.000 0.801 424 A HN 0.171 nan 8.150 nan 0.000 0.473 425 A N 0.543 123.299 122.820 -0.108 0.000 1.908 425 A HA -0.235 4.068 4.320 -0.029 0.000 0.218 425 A C 2.004 179.664 177.584 0.127 0.000 1.181 425 A CA 1.833 53.825 52.037 -0.075 0.000 0.627 425 A CB -0.495 18.524 19.000 0.031 0.000 0.818 425 A HN 0.722 nan 8.150 nan 0.000 0.445 426 E N -0.291 119.964 120.200 0.093 0.000 2.031 426 E HA -0.170 4.163 4.350 -0.029 0.000 0.193 426 E C 1.935 178.548 176.600 0.021 0.000 0.994 426 E CA 1.736 58.197 56.400 0.103 0.000 0.800 426 E CB -0.318 29.416 29.700 0.058 0.000 0.752 426 E HN 0.333 nan 8.360 nan 0.000 0.447 427 V N 0.857 120.733 119.914 -0.064 0.000 2.427 427 V HA -0.198 3.904 4.120 -0.029 0.000 0.248 427 V C 2.217 178.191 176.094 -0.201 0.000 1.051 427 V CA 1.593 63.820 62.300 -0.121 0.000 1.048 427 V CB -0.304 31.434 31.823 -0.142 0.000 0.666 427 V HN 0.354 nan 8.190 nan 0.000 0.456 428 I N 0.601 121.011 120.570 -0.266 0.000 2.202 428 I HA -0.091 4.061 4.170 -0.029 0.000 0.242 428 I C 2.632 178.526 176.117 -0.371 0.000 1.091 428 I CA 1.579 62.620 61.300 -0.431 0.000 1.368 428 I CB -1.074 36.550 38.000 -0.626 0.000 1.058 428 I HN 0.439 nan 8.210 nan 0.000 0.410 429 G N 0.397 109.208 108.800 0.018 0.000 2.422 429 G HA2 -0.222 3.720 3.960 -0.029 0.000 0.218 429 G HA3 -0.222 3.720 3.960 -0.029 0.000 0.218 429 G C 1.482 176.278 174.900 -0.173 0.000 1.146 429 G CA 0.542 45.615 45.100 -0.046 0.000 0.769 429 G HN 0.413 nan 8.290 nan 0.000 0.547 430 E N 0.472 120.620 120.200 -0.085 0.000 2.153 430 E HA -0.000 4.332 4.350 -0.029 0.000 0.194 430 E C 2.824 179.353 176.600 -0.118 0.000 0.988 430 E CA 0.791 57.151 56.400 -0.067 0.000 0.811 430 E CB -0.129 29.542 29.700 -0.047 0.000 0.746 430 E HN 0.437 nan 8.360 nan 0.000 0.466 431 A N 0.359 123.040 122.820 -0.231 0.000 1.897 431 A HA -0.125 4.177 4.320 -0.029 0.000 0.215 431 A C 1.750 179.247 177.584 -0.144 0.000 1.181 431 A CA 0.742 52.631 52.037 -0.246 0.000 0.620 431 A CB -0.884 17.876 19.000 -0.400 0.000 0.821 431 A HN 0.367 nan 8.150 nan 0.000 0.443 432 W N -0.110 121.028 121.300 -0.270 0.000 2.358 432 W HA -0.131 4.512 4.660 -0.030 0.000 0.303 432 W C 2.331 178.800 176.519 -0.083 0.000 1.208 432 W CA 1.101 58.238 57.345 -0.347 0.000 1.274 432 W CB -0.050 28.759 29.460 -1.085 0.000 1.138 432 W HN 0.548 nan 8.180 nan 0.000 0.515 433 E N 0.816 121.022 120.200 0.010 0.000 2.110 433 E HA -0.210 4.122 4.350 -0.029 0.000 0.193 433 E C 2.016 178.814 176.600 0.331 0.000 0.988 433 E CA 2.013 58.553 56.400 0.234 0.000 0.804 433 E CB -0.311 29.491 29.700 0.171 0.000 0.745 433 E HN 0.085 nan 8.360 nan 0.000 0.458 434 S N -0.402 115.376 115.700 0.130 0.000 2.650 434 S HA 0.114 4.566 4.470 -0.029 0.000 0.219 434 S C 0.596 175.140 174.600 -0.092 0.000 0.960 434 S CA 0.212 58.413 58.200 0.003 0.000 0.925 434 S CB -0.202 62.976 63.200 -0.037 0.000 0.775 434 S HN 0.381 nan 8.310 nan 0.000 0.525 435 R N 0.153 120.679 120.500 0.043 0.000 3.951 435 R HA -0.091 4.231 4.340 -0.029 0.000 0.352 435 R C -1.102 175.064 176.300 -0.224 0.000 1.178 435 R CA 1.054 57.028 56.100 -0.210 0.000 0.949 435 R CB -1.896 28.020 30.300 -0.640 0.000 1.452 435 R HN 0.429 nan 8.270 nan 0.000 0.540 436 E N 0.806 121.010 120.200 0.005 0.000 2.110 436 E HA 0.067 4.400 4.350 -0.029 0.000 0.300 436 E C 0.741 177.409 176.600 0.113 0.000 1.278 436 E CA 0.018 56.403 56.400 -0.026 0.000 1.365 436 E CB -0.425 29.227 29.700 -0.081 0.000 1.283 436 E HN 0.372 nan 8.360 nan 0.000 0.490 437 F N 0.061 119.991 119.950 -0.034 0.000 2.171 437 F HA -0.169 4.341 4.527 -0.029 0.000 0.300 437 F C 2.355 178.094 175.800 -0.101 0.000 1.090 437 F CA 0.582 58.608 58.000 0.044 0.000 1.293 437 F CB 0.039 39.164 39.000 0.208 0.000 1.013 437 F HN 0.397 nan 8.300 nan 0.000 0.486 438 G N 0.165 109.023 108.800 0.097 0.000 2.418 438 G HA2 -0.319 3.623 3.960 -0.029 0.000 0.217 438 G HA3 -0.319 3.623 3.960 -0.029 0.000 0.217 438 G C 1.478 176.322 174.900 -0.093 0.000 1.158 438 G CA 0.992 46.078 45.100 -0.024 0.000 0.771 438 G HN 0.164 nan 8.290 nan 0.000 0.545 439 K N 1.065 121.394 120.400 -0.118 0.000 2.057 439 K HA 0.160 4.462 4.320 -0.029 0.000 0.206 439 K C 2.682 179.122 176.600 -0.267 0.000 1.050 439 K CA 1.499 57.685 56.287 -0.168 0.000 0.935 439 K CB -0.612 31.790 32.500 -0.162 0.000 0.715 439 K HN 0.174 nan 8.250 nan 0.000 0.439 440 A N 0.068 122.634 122.820 -0.425 0.000 1.877 440 A HA -0.113 4.190 4.320 -0.029 0.000 0.216 440 A C 2.323 179.629 177.584 -0.464 0.000 1.186 440 A CA 1.906 53.508 52.037 -0.725 0.000 0.620 440 A CB -0.898 17.073 19.000 -1.715 0.000 0.822 440 A HN 0.117 nan 8.150 nan 0.000 0.443 441 V N 0.058 119.801 119.914 -0.286 0.000 2.332 441 V HA -0.284 3.818 4.120 -0.029 0.000 0.248 441 V C 2.654 178.713 176.094 -0.058 0.000 1.055 441 V CA 2.281 64.546 62.300 -0.059 0.000 1.038 441 V CB -0.841 30.978 31.823 -0.007 0.000 0.651 441 V HN 0.511 nan 8.190 nan 0.000 0.450 442 R N -0.334 120.106 120.500 -0.101 0.000 2.081 442 R HA -0.141 4.182 4.340 -0.029 0.000 0.235 442 R C 2.346 178.584 176.300 -0.103 0.000 1.131 442 R CA 1.436 57.487 56.100 -0.082 0.000 0.960 442 R CB -0.262 29.985 30.300 -0.088 0.000 0.856 442 R HN 0.595 nan 8.270 nan 0.000 0.436 443 E N 0.536 120.639 120.200 -0.162 0.000 2.072 443 E HA -0.169 4.164 4.350 -0.029 0.000 0.191 443 E C 2.091 178.589 176.600 -0.169 0.000 0.985 443 E CA 1.022 57.310 56.400 -0.187 0.000 0.801 443 E CB -0.095 29.448 29.700 -0.261 0.000 0.750 443 E HN 0.388 nan 8.360 nan 0.000 0.452 444 I N 0.808 121.298 120.570 -0.132 0.000 2.252 444 I HA -0.241 3.912 4.170 -0.029 0.000 0.245 444 I C 2.434 178.550 176.117 -0.003 0.000 1.102 444 I CA 0.832 62.111 61.300 -0.035 0.000 1.385 444 I CB -0.143 37.898 38.000 0.068 0.000 1.064 444 I HN 0.080 nan 8.210 nan 0.000 0.414 445 M N 0.078 119.683 119.600 0.009 0.000 2.319 445 M HA -0.030 4.432 4.480 -0.029 0.000 0.265 445 M C 2.510 178.811 176.300 0.001 0.000 1.068 445 M CA 1.279 56.598 55.300 0.031 0.000 1.118 445 M CB -1.198 31.438 32.600 0.059 0.000 1.395 445 M HN 0.265 nan 8.290 nan 0.000 0.435 446 A N 0.419 123.214 122.820 -0.042 0.000 1.930 446 A HA -0.067 4.235 4.320 -0.029 0.000 0.217 446 A C 2.273 179.807 177.584 -0.084 0.000 1.175 446 A CA 1.025 53.030 52.037 -0.053 0.000 0.627 446 A CB -0.743 18.212 19.000 -0.075 0.000 0.815 446 A HN 0.445 nan 8.150 nan 0.000 0.443 447 L N -0.717 120.402 121.223 -0.173 0.000 2.046 447 L HA -0.187 4.136 4.340 -0.029 0.000 0.208 447 L C 3.095 179.951 176.870 -0.023 0.000 1.077 447 L CA 1.082 55.709 54.840 -0.355 0.000 0.747 447 L CB -0.595 41.030 42.059 -0.723 0.000 0.896 447 L HN 0.418 nan 8.230 nan 0.000 0.432 448 A N -0.097 122.762 122.820 0.064 0.000 1.940 448 A HA -0.243 4.060 4.320 -0.029 0.000 0.219 448 A C 1.920 179.601 177.584 0.161 0.000 1.176 448 A CA 2.033 54.170 52.037 0.167 0.000 0.631 448 A CB -0.524 18.549 19.000 0.121 0.000 0.814 448 A HN 0.373 nan 8.150 nan 0.000 0.446 449 D N 0.155 120.617 120.400 0.104 0.000 2.097 449 D HA -0.125 4.497 4.640 -0.029 0.000 0.195 449 D C 1.974 178.359 176.300 0.141 0.000 0.989 449 D CA 1.127 55.188 54.000 0.102 0.000 0.827 449 D CB -0.399 40.438 40.800 0.062 0.000 0.966 449 D HN 0.471 nan 8.370 nan 0.000 0.456 450 L N 0.708 122.023 121.223 0.153 0.000 2.042 450 L HA -0.172 4.150 4.340 -0.029 0.000 0.210 450 L C 2.561 179.622 176.870 0.318 0.000 1.076 450 L CA 1.237 56.208 54.840 0.218 0.000 0.749 450 L CB -0.482 41.707 42.059 0.217 0.000 0.893 450 L HN -0.017 nan 8.230 nan 0.000 0.432 451 A N -0.053 123.014 122.820 0.413 0.000 1.933 451 A HA -0.190 4.113 4.320 -0.029 0.000 0.218 451 A C 2.073 179.833 177.584 0.293 0.000 1.175 451 A CA 1.687 53.928 52.037 0.338 0.000 0.628 451 A CB -0.509 18.680 19.000 0.315 0.000 0.814 451 A HN 0.456 nan 8.150 nan 0.000 0.444 452 N N -0.699 118.145 118.700 0.240 0.000 2.270 452 N HA -0.115 4.607 4.740 -0.029 0.000 0.181 452 N C 1.929 177.549 175.510 0.183 0.000 1.016 452 N CA 0.905 54.072 53.050 0.195 0.000 0.870 452 N CB -0.327 38.249 38.487 0.149 0.000 0.979 452 N HN 0.551 nan 8.380 nan 0.000 0.431 453 R N 0.524 121.133 120.500 0.181 0.000 2.073 453 R HA -0.170 4.153 4.340 -0.029 0.000 0.234 453 R C 2.117 178.507 176.300 0.151 0.000 1.134 453 R CA 1.035 57.226 56.100 0.152 0.000 0.952 453 R CB -0.623 29.764 30.300 0.144 0.000 0.850 453 R HN 0.239 nan 8.270 nan 0.000 0.433 454 Y N 1.356 121.716 120.300 0.101 0.000 2.053 454 Y HA -0.290 4.242 4.550 -0.029 0.000 0.277 454 Y C 2.157 178.099 175.900 0.071 0.000 1.159 454 Y CA 2.199 60.343 58.100 0.074 0.000 1.125 454 Y CB -0.596 37.899 38.460 0.059 0.000 0.969 454 Y HN -0.136 nan 8.280 nan 0.000 0.492 455 V N 0.920 120.850 119.914 0.026 0.000 2.287 455 V HA -0.327 3.775 4.120 -0.029 0.000 0.248 455 V C 2.102 178.186 176.094 -0.016 0.000 1.053 455 V CA 2.228 64.506 62.300 -0.037 0.000 1.027 455 V CB -0.810 31.123 31.823 0.185 0.000 0.646 455 V HN 0.430 nan 8.190 nan 0.000 0.447 456 D N 0.334 120.804 120.400 0.118 0.000 2.123 456 D HA -0.201 4.421 4.640 -0.029 0.000 0.196 456 D C 2.225 178.539 176.300 0.024 0.000 0.992 456 D CA 1.699 55.831 54.000 0.220 0.000 0.833 456 D CB -0.354 40.578 40.800 0.219 0.000 0.954 456 D HN 0.789 nan 8.370 nan 0.000 0.455 457 E N 0.390 120.546 120.200 -0.073 0.000 2.204 457 E HA -0.176 4.156 4.350 -0.029 0.000 0.194 457 E C 1.492 177.947 176.600 -0.242 0.000 0.989 457 E CA 0.752 57.077 56.400 -0.125 0.000 0.824 457 E CB -0.150 29.498 29.700 -0.088 0.000 0.756 457 E HN 0.190 nan 8.360 nan 0.000 0.477 458 Q N 0.347 119.922 119.800 -0.375 0.000 2.354 458 Q HA 0.177 4.499 4.340 -0.029 0.000 0.203 458 Q C 0.792 176.533 176.000 -0.432 0.000 0.933 458 Q CA 0.848 56.415 55.803 -0.393 0.000 0.901 458 Q CB 0.404 28.851 28.738 -0.485 0.000 1.007 458 Q HN 0.409 nan 8.270 nan 0.000 0.495 459 A N 2.243 124.716 122.820 -0.580 0.000 2.251 459 A HA -0.141 4.161 4.320 -0.029 0.000 0.283 459 A C -1.489 175.544 177.584 -0.918 0.000 1.415 459 A CA 0.486 51.787 52.037 -1.227 0.000 0.742 459 A CB -1.249 17.065 19.000 -1.143 0.000 1.151 459 A HN 0.204 nan 8.150 nan 0.000 0.354 460 P HA -0.171 nan 4.420 nan 0.000 0.218 460 P C 1.381 178.581 177.300 -0.166 0.000 1.148 460 P CA 1.893 64.851 63.100 -0.236 0.000 0.822 460 P CB -0.420 31.284 31.700 0.006 0.000 0.784 461 W N -0.442 120.886 121.300 0.046 0.000 2.468 461 W HA 0.001 4.643 4.660 -0.029 0.000 0.262 461 W C 1.290 177.823 176.519 0.023 0.000 1.241 461 W CA 0.376 57.775 57.345 0.090 0.000 1.232 461 W CB -1.668 27.852 29.460 0.100 0.000 1.124 461 W HN -0.278 nan 8.180 nan 0.000 0.597 462 V N 0.773 120.362 119.914 -0.542 0.000 2.492 462 V HA -0.171 3.931 4.120 -0.029 0.000 0.241 462 V C 2.340 178.299 176.094 -0.225 0.000 1.041 462 V CA 1.394 63.499 62.300 -0.324 0.000 1.057 462 V CB -0.536 31.022 31.823 -0.442 0.000 0.711 462 V HN 0.106 nan 8.190 nan 0.000 0.468 463 V N 0.980 120.722 119.914 -0.286 0.000 2.392 463 V HA -0.268 3.834 4.120 -0.029 0.000 0.249 463 V C 2.728 178.712 176.094 -0.185 0.000 1.059 463 V CA 1.997 64.168 62.300 -0.216 0.000 1.051 463 V CB -1.231 30.452 31.823 -0.234 0.000 0.658 463 V HN 0.545 nan 8.190 nan 0.000 0.455 464 A N 1.006 123.687 122.820 -0.233 0.000 2.019 464 A HA -0.221 4.082 4.320 -0.029 0.000 0.219 464 A C 2.181 179.715 177.584 -0.084 0.000 1.164 464 A CA 1.926 53.821 52.037 -0.237 0.000 0.644 464 A CB -0.382 18.404 19.000 -0.357 0.000 0.805 464 A HN 0.755 nan 8.150 nan 0.000 0.449 465 K N -0.621 119.751 120.400 -0.046 0.000 2.374 465 K HA 0.184 4.487 4.320 -0.029 0.000 0.196 465 K C 0.099 176.684 176.600 -0.024 0.000 1.023 465 K CA -0.135 56.146 56.287 -0.010 0.000 1.103 465 K CB 0.153 32.666 32.500 0.021 0.000 0.848 465 K HN 0.524 nan 8.250 nan 0.000 0.528 466 Q N 1.849 121.621 119.800 -0.046 0.000 2.266 466 Q HA 0.113 4.435 4.340 -0.029 0.000 0.261 466 Q C -1.111 174.868 176.000 -0.036 0.000 0.985 466 Q CA -1.076 54.702 55.803 -0.042 0.000 0.873 466 Q CB 1.636 30.339 28.738 -0.059 0.000 1.306 466 Q HN 0.224 nan 8.270 nan 0.000 0.447 467 E N 0.433 120.617 120.200 -0.027 0.000 3.377 467 E HA -0.144 4.188 4.350 -0.029 0.000 0.294 467 E C 0.750 177.339 176.600 -0.019 0.000 0.760 467 E CA 1.006 57.394 56.400 -0.021 0.000 1.073 467 E CB -1.169 28.519 29.700 -0.021 0.000 0.770 467 E HN 0.876 nan 8.360 nan 0.000 0.523 468 G N 3.303 112.097 108.800 -0.011 0.000 2.309 468 G HA2 -0.429 3.513 3.960 -0.029 0.000 0.286 468 G HA3 -0.429 3.513 3.960 -0.029 0.000 0.286 468 G C 0.525 175.423 174.900 -0.005 0.000 1.002 468 G CA 0.749 45.847 45.100 -0.004 0.000 0.786 468 G HN 0.582 nan 8.290 nan 0.000 0.511 469 R N -0.495 119.998 120.500 -0.012 0.000 2.568 469 R HA 0.159 4.481 4.340 -0.029 0.000 0.288 469 R C 1.039 177.343 176.300 0.007 0.000 1.077 469 R CA -0.026 56.061 56.100 -0.021 0.000 1.102 469 R CB 0.146 30.415 30.300 -0.053 0.000 1.278 469 R HN 0.187 nan 8.270 nan 0.000 0.560 470 D N 1.654 122.091 120.400 0.061 0.000 2.123 470 D HA -0.145 4.478 4.640 -0.029 0.000 0.196 470 D C 1.876 178.275 176.300 0.166 0.000 0.992 470 D CA 1.467 55.587 54.000 0.201 0.000 0.833 470 D CB 0.093 41.034 40.800 0.235 0.000 0.954 470 D HN 0.271 nan 8.370 nan 0.000 0.455 471 A N 1.028 123.876 122.820 0.048 0.000 1.877 471 A HA -0.193 4.109 4.320 -0.029 0.000 0.216 471 A C 1.825 179.347 177.584 -0.103 0.000 1.186 471 A CA 1.810 53.817 52.037 -0.049 0.000 0.620 471 A CB -0.461 18.521 19.000 -0.030 0.000 0.822 471 A HN 0.065 nan 8.150 nan 0.000 0.443 472 D N -0.083 120.275 120.400 -0.070 0.000 2.117 472 D HA -0.136 4.486 4.640 -0.029 0.000 0.197 472 D C 1.936 178.169 176.300 -0.111 0.000 0.987 472 D CA 0.856 54.806 54.000 -0.084 0.000 0.829 472 D CB -0.438 40.314 40.800 -0.080 0.000 0.961 472 D HN 0.388 nan 8.370 nan 0.000 0.460 473 L N 0.598 121.762 121.223 -0.098 0.000 2.017 473 L HA -0.222 4.100 4.340 -0.029 0.000 0.208 473 L C 2.535 179.299 176.870 -0.177 0.000 1.073 473 L CA 1.448 56.217 54.840 -0.118 0.000 0.745 473 L CB -0.292 41.742 42.059 -0.043 0.000 0.894 473 L HN 0.086 nan 8.230 nan 0.000 0.432 474 Q N -0.530 119.003 119.800 -0.444 0.000 2.096 474 Q HA -0.250 4.073 4.340 -0.029 0.000 0.204 474 Q C 2.097 177.898 176.000 -0.331 0.000 0.982 474 Q CA 1.922 57.259 55.803 -0.776 0.000 0.850 474 Q CB -0.045 27.862 28.738 -1.385 0.000 0.901 474 Q HN 0.621 nan 8.270 nan 0.000 0.422 475 A N 0.794 123.479 122.820 -0.225 0.000 1.858 475 A HA -0.184 4.118 4.320 -0.029 0.000 0.216 475 A C 1.995 179.560 177.584 -0.031 0.000 1.190 475 A CA 1.467 53.435 52.037 -0.115 0.000 0.617 475 A CB -0.724 18.227 19.000 -0.082 0.000 0.827 475 A HN 0.465 nan 8.150 nan 0.000 0.443 476 I N -0.487 120.077 120.570 -0.010 0.000 2.163 476 I HA -0.356 3.796 4.170 -0.029 0.000 0.243 476 I C 2.552 178.745 176.117 0.127 0.000 1.085 476 I CA 1.435 62.786 61.300 0.085 0.000 1.347 476 I CB -0.498 37.493 38.000 -0.016 0.000 1.044 476 I HN 0.393 nan 8.210 nan 0.000 0.408 477 C N -0.095 119.251 119.300 0.078 0.000 2.440 477 C HA -0.114 4.328 4.460 -0.029 0.000 0.278 477 C C 3.174 178.236 174.990 0.120 0.000 1.295 477 C CA 1.093 60.199 59.018 0.146 0.000 1.738 477 C CB -0.952 26.911 27.740 0.204 0.000 1.987 477 C HN 0.490 nan 8.230 nan 0.000 0.492 478 S N 0.613 116.338 115.700 0.042 0.000 2.368 478 S HA -0.208 4.244 4.470 -0.029 0.000 0.225 478 S C 1.789 176.395 174.600 0.010 0.000 1.030 478 S CA 1.745 59.955 58.200 0.018 0.000 0.999 478 S CB -0.402 62.767 63.200 -0.053 0.000 0.844 478 S HN 0.570 nan 8.310 nan 0.000 0.459 479 M N 2.193 121.798 119.600 0.007 0.000 2.086 479 M HA -0.009 4.453 4.480 -0.029 0.000 0.261 479 M C 2.013 178.305 176.300 -0.014 0.000 1.067 479 M CA 1.808 57.079 55.300 -0.049 0.000 1.116 479 M CB -1.214 31.350 32.600 -0.059 0.000 1.348 479 M HN 0.287 nan 8.290 nan 0.000 0.407 480 G N -0.400 108.472 108.800 0.120 0.000 2.422 480 G HA2 -0.159 3.784 3.960 -0.029 0.000 0.218 480 G HA3 -0.159 3.784 3.960 -0.029 0.000 0.218 480 G C 1.545 176.538 174.900 0.155 0.000 1.146 480 G CA 1.096 46.286 45.100 0.150 0.000 0.769 480 G HN 0.542 nan 8.290 nan 0.000 0.547 481 I N 0.678 121.347 120.570 0.165 0.000 2.394 481 I HA -0.113 4.040 4.170 -0.029 0.000 0.251 481 I C 2.452 178.694 176.117 0.209 0.000 1.136 481 I CA 0.524 61.964 61.300 0.233 0.000 1.425 481 I CB -0.079 38.062 38.000 0.236 0.000 1.079 481 I HN 0.090 nan 8.210 nan 0.000 0.425 482 N N 0.599 119.353 118.700 0.089 0.000 2.250 482 N HA -0.037 4.685 4.740 -0.029 0.000 0.181 482 N C 1.986 177.559 175.510 0.105 0.000 1.017 482 N CA 1.065 54.157 53.050 0.069 0.000 0.866 482 N CB -0.007 38.450 38.487 -0.050 0.000 0.985 482 N HN 0.315 nan 8.380 nan 0.000 0.429 483 L N -0.113 121.109 121.223 -0.001 0.000 2.046 483 L HA -0.163 4.160 4.340 -0.029 0.000 0.208 483 L C 2.287 179.186 176.870 0.049 0.000 1.077 483 L CA 1.007 55.737 54.840 -0.183 0.000 0.747 483 L CB -0.544 41.272 42.059 -0.405 0.000 0.896 483 L HN 0.069 nan 8.230 nan 0.000 0.432 484 F N 0.874 120.833 119.950 0.015 0.000 2.095 484 F HA -0.242 4.268 4.527 -0.029 0.000 0.298 484 F C 2.841 178.652 175.800 0.019 0.000 1.104 484 F CA 1.493 59.526 58.000 0.055 0.000 1.232 484 F CB -0.368 38.698 39.000 0.111 0.000 0.987 484 F HN -0.092 nan 8.300 nan 0.000 0.475 485 R N 0.903 121.420 120.500 0.028 0.000 2.112 485 R HA -0.190 4.132 4.340 -0.029 0.000 0.242 485 R C 2.123 178.262 176.300 -0.269 0.000 1.137 485 R CA 2.342 58.361 56.100 -0.136 0.000 0.944 485 R CB -1.160 29.122 30.300 -0.030 0.000 0.857 485 R HN 0.351 nan 8.270 nan 0.000 0.435 486 V N 1.464 121.237 119.914 -0.237 0.000 2.307 486 V HA -0.234 3.869 4.120 -0.029 0.000 0.245 486 V C 2.625 178.361 176.094 -0.596 0.000 1.045 486 V CA 1.706 63.740 62.300 -0.444 0.000 1.024 486 V CB -0.448 31.163 31.823 -0.353 0.000 0.651 486 V HN 0.272 nan 8.190 nan 0.000 0.449 487 L N -1.110 119.946 121.223 -0.280 0.000 2.046 487 L HA -0.172 4.150 4.340 -0.029 0.000 0.208 487 L C 2.579 179.325 176.870 -0.207 0.000 1.077 487 L CA 1.230 55.982 54.840 -0.147 0.000 0.747 487 L CB -0.478 41.595 42.059 0.023 0.000 0.896 487 L HN 0.295 nan 8.230 nan 0.000 0.432 488 M N -0.879 118.486 119.600 -0.392 0.000 2.374 488 M HA -0.116 4.346 4.480 -0.029 0.000 0.264 488 M C 2.239 178.418 176.300 -0.202 0.000 1.067 488 M CA 1.476 56.560 55.300 -0.360 0.000 1.103 488 M CB -1.274 30.959 32.600 -0.612 0.000 1.402 488 M HN 0.221 nan 8.290 nan 0.000 0.444 489 T N -0.462 113.928 114.554 -0.272 0.000 2.737 489 T HA -0.124 4.209 4.350 -0.029 0.000 0.265 489 T C 1.787 176.512 174.700 0.041 0.000 1.038 489 T CA 1.198 63.188 62.100 -0.185 0.000 1.144 489 T CB -0.418 68.222 68.868 -0.380 0.000 0.866 489 T HN 0.398 nan 8.240 nan 0.000 0.434 490 Y N 0.768 121.073 120.300 0.008 0.000 2.274 490 Y HA 0.037 4.569 4.550 -0.030 0.000 0.290 490 Y C 2.076 178.206 175.900 0.383 0.000 1.145 490 Y CA 0.254 58.497 58.100 0.238 0.000 1.203 490 Y CB -0.219 38.303 38.460 0.103 0.000 0.984 490 Y HN 0.123 nan 8.280 nan 0.000 0.533 491 L N 0.102 121.515 121.223 0.316 0.000 2.558 491 L HA -0.043 4.280 4.340 -0.029 0.000 0.225 491 L C 2.251 179.159 176.870 0.065 0.000 1.128 491 L CA 0.282 55.249 54.840 0.211 0.000 0.868 491 L CB -0.172 41.966 42.059 0.132 0.000 1.006 491 L HN 0.120 nan 8.230 nan 0.000 0.454 492 K N 1.353 121.789 120.400 0.060 0.000 2.113 492 K HA -0.183 4.120 4.320 -0.029 0.000 0.208 492 K C -0.676 175.894 176.600 -0.051 0.000 1.047 492 K CA 1.520 57.815 56.287 0.013 0.000 0.928 492 K CB -0.574 31.952 32.500 0.043 0.000 0.716 492 K HN 0.167 nan 8.250 nan 0.000 0.446 493 P HA -0.103 nan 4.420 nan 0.000 0.221 493 P C 1.047 178.181 177.300 -0.276 0.000 1.150 493 P CA 0.891 63.819 63.100 -0.287 0.000 0.800 493 P CB 0.204 31.527 31.700 -0.627 0.000 0.787 494 V N -1.438 118.326 119.914 -0.251 0.000 2.500 494 V HA -0.006 4.096 4.120 -0.029 0.000 0.243 494 V C 1.301 177.411 176.094 0.026 0.000 1.039 494 V CA 1.154 63.380 62.300 -0.125 0.000 1.053 494 V CB -0.581 31.224 31.823 -0.030 0.000 0.695 494 V HN 0.001 nan 8.190 nan 0.000 0.463 495 L N 1.453 122.698 121.223 0.037 0.000 2.502 495 L HA 0.316 4.639 4.340 -0.029 0.000 0.247 495 L C -1.832 175.079 176.870 0.068 0.000 1.180 495 L CA -1.260 53.627 54.840 0.078 0.000 0.956 495 L CB 1.268 43.363 42.059 0.059 0.000 1.282 495 L HN 0.133 nan 8.230 nan 0.000 0.470 496 P HA -0.175 nan 4.420 nan 0.000 0.217 496 P C 1.208 178.554 177.300 0.075 0.000 1.150 496 P CA 1.312 64.449 63.100 0.062 0.000 0.832 496 P CB 0.176 31.915 31.700 0.064 0.000 0.787 497 K N -0.665 119.794 120.400 0.099 0.000 2.166 497 K HA 0.012 4.314 4.320 -0.029 0.000 0.201 497 K C 2.053 178.718 176.600 0.109 0.000 1.052 497 K CA 0.589 56.934 56.287 0.096 0.000 0.969 497 K CB -1.301 31.255 32.500 0.094 0.000 0.761 497 K HN -0.011 nan 8.250 nan 0.000 0.459 498 L N 2.926 124.235 121.223 0.143 0.000 2.079 498 L HA -0.117 4.205 4.340 -0.029 0.000 0.210 498 L C 1.962 178.889 176.870 0.095 0.000 1.081 498 L CA 2.011 56.940 54.840 0.147 0.000 0.752 498 L CB -0.965 41.185 42.059 0.152 0.000 0.896 498 L HN 0.216 nan 8.230 nan 0.000 0.433 499 T N -0.304 114.290 114.554 0.066 0.000 2.684 499 T HA -0.202 4.131 4.350 -0.029 0.000 0.267 499 T C 1.667 176.401 174.700 0.058 0.000 1.036 499 T CA 1.846 63.970 62.100 0.039 0.000 1.148 499 T CB -0.241 68.640 68.868 0.022 0.000 0.863 499 T HN 0.513 nan 8.240 nan 0.000 0.436 500 E N 0.819 121.057 120.200 0.064 0.000 2.058 500 E HA -0.142 4.190 4.350 -0.029 0.000 0.194 500 E C 2.582 179.231 176.600 0.081 0.000 0.997 500 E CA 0.913 57.353 56.400 0.067 0.000 0.801 500 E CB -0.154 29.583 29.700 0.062 0.000 0.746 500 E HN 0.412 nan 8.360 nan 0.000 0.450 501 R N 0.431 120.981 120.500 0.084 0.000 2.081 501 R HA -0.113 4.209 4.340 -0.029 0.000 0.235 501 R C 2.391 178.761 176.300 0.117 0.000 1.131 501 R CA 1.165 57.314 56.100 0.082 0.000 0.960 501 R CB -0.332 30.001 30.300 0.055 0.000 0.856 501 R HN 0.125 nan 8.270 nan 0.000 0.436 502 A N 1.348 124.259 122.820 0.153 0.000 1.930 502 A HA -0.169 4.134 4.320 -0.029 0.000 0.217 502 A C 1.887 179.617 177.584 0.243 0.000 1.175 502 A CA 1.225 53.436 52.037 0.290 0.000 0.627 502 A CB -0.256 18.904 19.000 0.267 0.000 0.815 502 A HN 0.315 nan 8.150 nan 0.000 0.443 503 E N -0.153 120.126 120.200 0.132 0.000 2.110 503 E HA -0.102 4.231 4.350 -0.029 0.000 0.193 503 E C 2.266 178.928 176.600 0.105 0.000 0.988 503 E CA 0.911 57.365 56.400 0.091 0.000 0.804 503 E CB -0.265 29.471 29.700 0.059 0.000 0.745 503 E HN 0.627 nan 8.360 nan 0.000 0.458 504 A N 1.144 124.041 122.820 0.129 0.000 1.898 504 A HA -0.171 4.131 4.320 -0.029 0.000 0.216 504 A C 1.971 179.673 177.584 0.195 0.000 1.181 504 A CA 1.023 53.142 52.037 0.135 0.000 0.620 504 A CB -0.639 18.437 19.000 0.127 0.000 0.819 504 A HN 0.356 nan 8.150 nan 0.000 0.442 505 F N 0.804 120.810 119.950 0.094 0.000 2.075 505 F HA -0.104 4.405 4.527 -0.030 0.000 0.297 505 F C 1.706 177.603 175.800 0.163 0.000 1.113 505 F CA 1.660 59.743 58.000 0.139 0.000 1.218 505 F CB -0.561 38.470 39.000 0.051 0.000 0.984 505 F HN 0.115 nan 8.300 nan 0.000 0.472 506 L N 0.289 121.362 121.223 -0.251 0.000 2.376 506 L HA -0.101 4.221 4.340 -0.029 0.000 0.219 506 L C 0.486 177.359 176.870 0.004 0.000 1.133 506 L CA 0.808 55.461 54.840 -0.312 0.000 0.816 506 L CB -0.723 41.262 42.059 -0.123 0.000 0.933 506 L HN 0.263 nan 8.230 nan 0.000 0.449 507 N N 0.715 119.433 118.700 0.029 0.000 2.758 507 N HA -0.164 4.559 4.740 -0.029 0.000 0.248 507 N C -0.072 175.505 175.510 0.111 0.000 1.076 507 N CA 1.317 54.403 53.050 0.060 0.000 0.696 507 N CB -0.991 37.486 38.487 -0.017 0.000 0.979 507 N HN 0.370 nan 8.380 nan 0.000 0.550 508 T N -0.915 113.684 114.554 0.075 0.000 3.047 508 T HA 0.156 4.489 4.350 -0.029 0.000 0.340 508 T C -1.141 173.575 174.700 0.027 0.000 1.421 508 T CA -0.625 61.506 62.100 0.052 0.000 1.090 508 T CB 1.643 70.523 68.868 0.021 0.000 1.292 508 T HN 0.227 nan 8.240 nan 0.000 0.480 509 E N 3.534 123.747 120.200 0.023 0.000 2.392 509 E HA 0.312 4.644 4.350 -0.029 0.000 0.264 509 E C -0.588 176.012 176.600 -0.000 0.000 1.024 509 E CA -0.315 56.095 56.400 0.017 0.000 0.903 509 E CB 0.493 30.204 29.700 0.019 0.000 0.963 509 E HN 0.523 nan 8.360 nan 0.000 0.432 510 L N 4.561 125.781 121.223 -0.005 0.000 2.260 510 L HA 0.275 4.597 4.340 -0.029 0.000 0.289 510 L C 0.392 177.268 176.870 0.009 0.000 1.057 510 L CA -0.516 54.310 54.840 -0.022 0.000 0.811 510 L CB 1.032 43.062 42.059 -0.048 0.000 1.184 510 L HN 0.604 nan 8.230 nan 0.000 0.429 511 T N -1.945 112.617 114.554 0.013 0.000 2.912 511 T HA 0.161 4.493 4.350 -0.029 0.000 0.288 511 T C 0.767 175.531 174.700 0.107 0.000 1.030 511 T CA -0.740 61.399 62.100 0.066 0.000 1.020 511 T CB 1.718 70.615 68.868 0.049 0.000 1.056 511 T HN 0.660 nan 8.240 nan 0.000 0.480 512 W N 1.556 122.847 121.300 -0.015 0.000 2.335 512 W HA -0.146 4.497 4.660 -0.028 0.000 0.311 512 W C 0.627 177.162 176.519 0.027 0.000 1.213 512 W CA 1.899 59.262 57.345 0.030 0.000 1.274 512 W CB -0.151 29.325 29.460 0.027 0.000 1.148 512 W HN 0.760 nan 8.180 nan 0.000 0.498 513 D N -0.639 119.877 120.400 0.194 0.000 2.277 513 D HA -0.048 4.574 4.640 -0.029 0.000 0.208 513 D C 2.315 178.622 176.300 0.011 0.000 0.962 513 D CA 1.388 55.444 54.000 0.092 0.000 0.865 513 D CB -1.011 39.848 40.800 0.099 0.000 0.939 513 D HN 0.225 nan 8.370 nan 0.000 0.510 514 G N 1.826 110.625 108.800 -0.001 0.000 2.499 514 G HA2 -0.245 3.698 3.960 -0.029 0.000 0.221 514 G HA3 -0.245 3.698 3.960 -0.029 0.000 0.221 514 G C 1.672 176.542 174.900 -0.049 0.000 1.109 514 G CA 0.762 45.845 45.100 -0.027 0.000 0.749 514 G HN 0.493 nan 8.290 nan 0.000 0.568 515 I N -2.365 118.148 120.570 -0.094 0.000 2.756 515 I HA -0.058 4.094 4.170 -0.029 0.000 0.262 515 I C 2.015 178.154 176.117 0.037 0.000 1.225 515 I CA 0.841 62.090 61.300 -0.085 0.000 1.472 515 I CB -0.175 37.671 38.000 -0.258 0.000 1.094 515 I HN 0.042 nan 8.210 nan 0.000 0.454 516 Q N 1.201 121.013 119.800 0.019 0.000 2.436 516 Q HA -0.012 4.311 4.340 -0.029 0.000 0.209 516 Q C 0.059 176.097 176.000 0.064 0.000 0.965 516 Q CA 0.829 56.670 55.803 0.064 0.000 0.910 516 Q CB -0.091 28.667 28.738 0.034 0.000 0.980 516 Q HN 0.658 nan 8.270 nan 0.000 0.491 517 Q N 1.228 121.042 119.800 0.023 0.000 2.456 517 Q HA 0.285 4.607 4.340 -0.029 0.000 0.252 517 Q C -2.294 173.657 176.000 -0.081 0.000 1.042 517 Q CA -1.799 53.984 55.803 -0.034 0.000 0.766 517 Q CB 1.412 30.122 28.738 -0.046 0.000 1.196 517 Q HN 0.020 nan 8.270 nan 0.000 0.504 518 P HA 0.015 nan 4.420 nan 0.000 0.270 518 P C -0.557 176.589 177.300 -0.255 0.000 1.223 518 P CA -0.264 62.649 63.100 -0.311 0.000 0.785 518 P CB 0.947 32.223 31.700 -0.706 0.000 0.923 519 L N 2.076 123.136 121.223 -0.272 0.000 2.369 519 L HA 0.267 4.589 4.340 -0.029 0.000 0.279 519 L C 0.327 177.080 176.870 -0.195 0.000 1.108 519 L CA -0.012 54.629 54.840 -0.331 0.000 0.852 519 L CB -0.480 41.291 42.059 -0.479 0.000 1.169 519 L HN 0.193 nan 8.230 nan 0.000 0.452 520 L N 2.871 124.021 121.223 -0.121 0.000 2.386 520 L HA 0.519 4.842 4.340 -0.029 0.000 0.271 520 L C 0.848 177.721 176.870 0.004 0.000 0.993 520 L CA -0.789 54.010 54.840 -0.069 0.000 0.819 520 L CB 1.901 43.904 42.059 -0.093 0.000 1.294 520 L HN 0.775 nan 8.230 nan 0.000 0.414 521 G N 1.136 109.941 108.800 0.008 0.000 2.338 521 G HA2 -0.303 3.640 3.960 -0.029 0.000 0.296 521 G HA3 -0.303 3.640 3.960 -0.029 0.000 0.296 521 G C -0.397 174.546 174.900 0.073 0.000 1.040 521 G CA 0.550 45.664 45.100 0.024 0.000 1.004 521 G HN 0.878 nan 8.290 nan 0.000 0.509 522 H N -1.009 118.038 119.070 -0.039 0.000 2.600 522 H HA 0.664 5.202 4.556 -0.029 0.000 0.357 522 H C 0.029 175.339 175.328 -0.029 0.000 1.106 522 H CA -1.075 54.950 56.048 -0.038 0.000 1.193 522 H CB 1.410 31.137 29.762 -0.058 0.000 1.594 522 H HN 0.138 nan 8.280 nan 0.000 0.526 523 K N 3.452 123.608 120.400 -0.407 0.000 2.276 523 K HA 0.427 4.730 4.320 -0.029 0.000 0.283 523 K C -1.445 174.979 176.600 -0.295 0.000 1.044 523 K CA -0.346 55.789 56.287 -0.254 0.000 0.944 523 K CB 0.738 33.121 32.500 -0.195 0.000 1.012 523 K HN 0.384 nan 8.250 nan 0.000 0.472 524 V N 4.364 124.222 119.914 -0.093 0.000 2.881 524 V HA 0.454 4.557 4.120 -0.029 0.000 0.316 524 V C -0.498 175.631 176.094 0.057 0.000 1.070 524 V CA -0.995 61.258 62.300 -0.080 0.000 0.976 524 V CB 2.131 33.907 31.823 -0.078 0.000 1.038 524 V HN 0.905 nan 8.190 nan 0.000 0.446 525 N N 2.508 121.308 118.700 0.165 0.000 2.472 525 N HA 0.551 5.273 4.740 -0.029 0.000 0.289 525 N C -2.708 173.040 175.510 0.396 0.000 1.156 525 N CA -1.378 51.816 53.050 0.239 0.000 0.940 525 N CB 1.492 40.105 38.487 0.210 0.000 1.200 525 N HN 0.350 nan 8.380 nan 0.000 0.511 526 P HA 0.316 nan 4.420 nan 0.000 0.274 526 P C -0.992 176.413 177.300 0.174 0.000 1.246 526 P CA -0.094 63.063 63.100 0.095 0.000 0.795 526 P CB 0.377 32.077 31.700 0.001 0.000 1.006 527 F N -2.070 117.868 119.950 -0.020 0.000 2.631 527 F HA 0.677 5.186 4.527 -0.029 0.000 0.308 527 F C 0.911 176.674 175.800 -0.061 0.000 1.097 527 F CA -1.404 56.573 58.000 -0.039 0.000 0.952 527 F CB 0.747 39.692 39.000 -0.092 0.000 1.307 527 F HN 0.068 nan 8.300 nan 0.000 0.450 528 K N 2.211 122.732 120.400 0.202 0.000 1.983 528 K HA 0.460 4.763 4.320 -0.029 0.000 0.225 528 K C -0.259 176.421 176.600 0.133 0.000 1.030 528 K CA 1.841 58.189 56.287 0.101 0.000 1.027 528 K CB -0.566 31.989 32.500 0.092 0.000 0.757 528 K HN 1.082 nan 8.250 nan 0.000 0.444 529 A N -0.425 122.505 122.820 0.184 0.000 2.466 529 A HA 0.387 4.689 4.320 -0.029 0.000 0.284 529 A C 0.203 177.860 177.584 0.123 0.000 1.049 529 A CA -0.640 51.500 52.037 0.172 0.000 0.760 529 A CB 0.749 19.788 19.000 0.065 0.000 1.274 529 A HN 0.381 nan 8.150 nan 0.000 0.412 530 L N 0.679 121.949 121.223 0.079 0.000 2.141 530 L HA 0.053 4.376 4.340 -0.029 0.000 0.209 530 L C 0.153 177.096 176.870 0.122 0.000 1.094 530 L CA 1.423 56.244 54.840 -0.032 0.000 0.763 530 L CB -0.049 41.862 42.059 -0.247 0.000 0.908 530 L HN 0.739 nan 8.230 nan 0.000 0.437 531 Y N -0.034 120.260 120.300 -0.010 0.000 2.348 531 Y HA 0.287 4.819 4.550 -0.030 0.000 0.321 531 Y C -0.638 175.268 175.900 0.009 0.000 1.163 531 Y CA -1.197 56.906 58.100 0.005 0.000 1.070 531 Y CB 0.961 39.421 38.460 -0.001 0.000 1.250 531 Y HN -0.048 nan 8.280 nan 0.000 0.425 532 N N 4.682 123.315 118.700 -0.111 0.000 2.495 532 N HA 0.428 5.151 4.740 -0.029 0.000 0.280 532 N C -0.584 174.958 175.510 0.054 0.000 1.168 532 N CA -0.783 52.258 53.050 -0.015 0.000 0.978 532 N CB 1.290 39.739 38.487 -0.064 0.000 1.191 532 N HN 0.564 nan 8.380 nan 0.000 0.497 533 R N 0.561 121.100 120.500 0.065 0.000 2.738 533 R HA 0.305 4.627 4.340 -0.029 0.000 0.268 533 R C 0.466 176.808 176.300 0.070 0.000 1.062 533 R CA 0.039 56.183 56.100 0.073 0.000 1.158 533 R CB 0.380 30.708 30.300 0.046 0.000 1.046 533 R HN 0.586 nan 8.270 nan 0.000 0.493 534 I N -2.005 118.615 120.570 0.083 0.000 3.133 534 I HA 0.626 4.778 4.170 -0.029 0.000 0.311 534 I C -0.984 175.203 176.117 0.118 0.000 1.072 534 I CA -1.168 60.217 61.300 0.143 0.000 1.015 534 I CB 2.382 40.518 38.000 0.227 0.000 1.233 534 I HN 0.608 nan 8.210 nan 0.000 0.473 535 D N 1.913 122.411 120.400 0.163 0.000 2.583 535 D HA 0.305 4.928 4.640 -0.029 0.000 0.248 535 D C 0.351 176.745 176.300 0.157 0.000 1.209 535 D CA -0.801 53.271 54.000 0.119 0.000 0.848 535 D CB 1.119 41.964 40.800 0.073 0.000 1.431 535 D HN 0.416 nan 8.370 nan 0.000 0.436 536 M N 0.027 119.697 119.600 0.117 0.000 2.346 536 M HA -0.048 4.415 4.480 -0.029 0.000 0.263 536 M C 1.653 178.013 176.300 0.100 0.000 1.064 536 M CA 1.071 56.442 55.300 0.118 0.000 1.083 536 M CB -0.819 31.830 32.600 0.083 0.000 1.399 536 M HN 0.466 nan 8.290 nan 0.000 0.435 537 R N 0.397 120.942 120.500 0.075 0.000 2.081 537 R HA -0.126 4.197 4.340 -0.029 0.000 0.235 537 R C 2.017 178.339 176.300 0.037 0.000 1.131 537 R CA 1.338 57.465 56.100 0.045 0.000 0.960 537 R CB -0.631 29.684 30.300 0.026 0.000 0.856 537 R HN 0.582 nan 8.270 nan 0.000 0.436 538 Q N 0.083 119.918 119.800 0.058 0.000 2.124 538 Q HA -0.108 4.214 4.340 -0.029 0.000 0.202 538 Q C 2.128 178.135 176.000 0.012 0.000 0.977 538 Q CA 1.800 57.586 55.803 -0.027 0.000 0.850 538 Q CB -0.177 28.505 28.738 -0.093 0.000 0.901 538 Q HN 0.319 nan 8.270 nan 0.000 0.429 539 V N -1.311 118.734 119.914 0.218 0.000 2.427 539 V HA -0.217 3.886 4.120 -0.029 0.000 0.248 539 V C 1.712 177.822 176.094 0.027 0.000 1.051 539 V CA 1.764 64.176 62.300 0.187 0.000 1.048 539 V CB -0.660 31.285 31.823 0.205 0.000 0.666 539 V HN 0.223 nan 8.190 nan 0.000 0.456 540 E N 1.333 121.551 120.200 0.029 0.000 2.110 540 E HA -0.138 4.194 4.350 -0.029 0.000 0.193 540 E C 2.403 178.979 176.600 -0.040 0.000 0.988 540 E CA 1.404 57.805 56.400 0.001 0.000 0.804 540 E CB -0.414 29.295 29.700 0.015 0.000 0.745 540 E HN 0.727 nan 8.360 nan 0.000 0.458 541 A N 1.300 124.086 122.820 -0.056 0.000 1.902 541 A HA -0.174 4.128 4.320 -0.029 0.000 0.217 541 A C 2.182 179.622 177.584 -0.239 0.000 1.181 541 A CA 1.116 53.118 52.037 -0.059 0.000 0.623 541 A CB -0.513 18.507 19.000 0.034 0.000 0.818 541 A HN 0.245 nan 8.150 nan 0.000 0.443 542 L N -0.167 120.741 121.223 -0.525 0.000 2.017 542 L HA -0.094 4.229 4.340 -0.029 0.000 0.208 542 L C 2.325 179.007 176.870 -0.312 0.000 1.073 542 L CA 1.997 56.334 54.840 -0.838 0.000 0.745 542 L CB -0.588 41.095 42.059 -0.627 0.000 0.894 542 L HN 0.123 nan 8.230 nan 0.000 0.432 543 V N -0.139 119.682 119.914 -0.154 0.000 2.358 543 V HA -0.238 3.865 4.120 -0.029 0.000 0.246 543 V C 2.673 178.745 176.094 -0.036 0.000 1.047 543 V CA 1.798 64.065 62.300 -0.054 0.000 1.035 543 V CB -0.570 31.244 31.823 -0.015 0.000 0.658 543 V HN 0.577 nan 8.190 nan 0.000 0.452 544 E N 0.818 120.993 120.200 -0.043 0.000 2.106 544 E HA -0.139 4.194 4.350 -0.029 0.000 0.192 544 E C 2.105 178.706 176.600 0.001 0.000 0.984 544 E CA 1.580 57.974 56.400 -0.011 0.000 0.806 544 E CB -0.460 29.237 29.700 -0.004 0.000 0.750 544 E HN 0.495 nan 8.360 nan 0.000 0.458 545 A N -0.105 122.710 122.820 -0.008 0.000 1.902 545 A HA -0.152 4.151 4.320 -0.029 0.000 0.217 545 A C 2.419 180.028 177.584 0.042 0.000 1.181 545 A CA 1.908 53.967 52.037 0.037 0.000 0.623 545 A CB -0.672 18.396 19.000 0.112 0.000 0.818 545 A HN 0.296 nan 8.150 nan 0.000 0.443 546 S N -0.672 115.041 115.700 0.022 0.000 2.387 546 S HA -0.096 4.356 4.470 -0.029 0.000 0.226 546 S C 1.932 176.576 174.600 0.073 0.000 1.026 546 S CA 1.350 59.586 58.200 0.060 0.000 0.972 546 S CB -0.171 63.063 63.200 0.057 0.000 0.814 546 S HN 0.621 nan 8.310 nan 0.000 0.477 547 K N 0.360 120.789 120.400 0.048 0.000 2.032 547 K HA -0.045 4.258 4.320 -0.029 0.000 0.209 547 K C 0.334 176.960 176.600 0.044 0.000 1.048 547 K CA 1.166 57.480 56.287 0.045 0.000 0.927 547 K CB 0.161 32.678 32.500 0.029 0.000 0.712 547 K HN 0.302 nan 8.250 nan 0.000 0.441 548 E N 0.000 120.224 120.200 0.040 0.000 2.725 548 E HA 0.000 4.332 4.350 -0.029 0.000 0.291 548 E CA 0.000 56.424 56.400 0.040 0.000 0.976 548 E CB 0.000 29.725 29.700 0.041 0.000 0.812 548 E HN 0.000 nan 8.360 nan 0.000 0.440