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 1gq3_1_C DATA FIRST_RESID 2 DATA SEQUENCE NPLYQKHIIS INDLSRDDLN LVLATAAKLK ANPQPELLKH KVIASCFFEA DATA SEQUENCE STRTRLSFET SMHRLGASVV GFSDSANTSL GKKGETLADT ISVISTYVDA DATA SEQUENCE IVMAHPQEGA ARLATEFSGN VPVLNAGDGS NQHPTQTLLD LFTIQETQGR DATA SEQUENCE LDNLHVAMVG DLKYGRTVHS LTQALAKFDG NRFYFIAPDA LAMPQYILDM DATA SEQUENCE LDEKGIAWSL HSSIEEVMAE VDILYMTRVQ KERLDPSEYA NVKAQFVLRA DATA SEQUENCE SDLHNAKANM KVLHPLPRVD EIATDVDKTP HAWYFQQAGN GIFARQALLA DATA SEQUENCE LVLNRDLV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.562 175.510 0.087 0.000 1.280 2 N CA 0.000 53.078 53.050 0.046 0.000 0.885 2 N CB 0.000 38.502 38.487 0.024 0.000 1.341 3 P HA -0.003 nan 4.420 nan 0.000 0.223 3 P C 1.195 178.543 177.300 0.081 0.000 1.144 3 P CA 0.760 63.901 63.100 0.068 0.000 0.783 3 P CB 0.495 32.224 31.700 0.048 0.000 0.771 4 L N -3.250 118.033 121.223 0.101 0.000 2.529 4 L HA 0.093 4.433 4.340 0.000 0.000 0.223 4 L C 0.999 177.937 176.870 0.114 0.000 1.113 4 L CA -0.494 54.403 54.840 0.095 0.000 0.861 4 L CB -0.712 41.402 42.059 0.092 0.000 1.012 4 L HN -0.098 nan 8.230 nan 0.000 0.461 5 Y N 3.345 123.651 120.300 0.011 0.000 2.916 5 Y HA -0.220 4.330 4.550 0.000 0.000 0.344 5 Y C 1.057 176.947 175.900 -0.015 0.000 1.282 5 Y CA 0.085 58.187 58.100 0.004 0.000 1.604 5 Y CB -0.041 38.421 38.460 0.003 0.000 1.207 5 Y HN 0.238 nan 8.280 nan 0.000 0.561 6 Q N 1.743 121.226 119.800 -0.530 0.000 2.468 6 Q HA -0.284 4.056 4.340 0.000 0.000 0.256 6 Q C -0.456 175.361 176.000 -0.306 0.000 0.984 6 Q CA 1.015 56.514 55.803 -0.508 0.000 1.110 6 Q CB -0.996 27.304 28.738 -0.730 0.000 1.527 6 Q HN 0.579 nan 8.270 nan 0.000 0.535 7 K N 0.827 121.126 120.400 -0.168 0.000 2.205 7 K HA 0.307 4.627 4.320 0.000 0.000 0.279 7 K C 0.035 176.600 176.600 -0.059 0.000 1.027 7 K CA -0.305 55.906 56.287 -0.127 0.000 0.932 7 K CB 0.447 32.931 32.500 -0.027 0.000 1.032 7 K HN 0.256 nan 8.250 nan 0.000 0.466 8 H N 1.790 120.845 119.070 -0.025 0.000 2.790 8 H HA 0.139 4.695 4.556 0.000 0.000 0.358 8 H C 0.160 175.495 175.328 0.011 0.000 1.103 8 H CA -0.152 55.887 56.048 -0.014 0.000 1.426 8 H CB 0.755 30.503 29.762 -0.024 0.000 1.424 8 H HN 0.223 nan 8.280 nan 0.000 0.599 9 I N 5.033 125.698 120.570 0.158 0.000 2.668 9 I HA 0.012 4.182 4.170 0.000 0.000 0.276 9 I C 0.117 176.295 176.117 0.102 0.000 1.139 9 I CA 0.003 61.376 61.300 0.121 0.000 1.133 9 I CB 0.576 38.655 38.000 0.132 0.000 1.327 9 I HN 0.660 nan 8.210 nan 0.000 0.520 10 I N 1.372 121.989 120.570 0.079 0.000 2.927 10 I HA 0.078 4.248 4.170 0.000 0.000 0.268 10 I C 1.136 177.288 176.117 0.059 0.000 1.153 10 I CA 0.851 62.178 61.300 0.046 0.000 1.459 10 I CB -0.033 37.974 38.000 0.011 0.000 1.149 10 I HN 0.507 nan 8.210 nan 0.000 0.443 11 S N -0.222 115.519 115.700 0.068 0.000 2.570 11 S HA 0.429 4.900 4.470 0.000 0.000 0.270 11 S C 0.515 175.163 174.600 0.080 0.000 1.149 11 S CA -0.608 57.637 58.200 0.074 0.000 0.837 11 S CB 1.552 64.784 63.200 0.053 0.000 1.124 11 S HN -0.047 nan 8.310 nan 0.000 0.465 12 I N 2.755 123.379 120.570 0.091 0.000 2.315 12 I HA -0.082 4.088 4.170 0.000 0.000 0.248 12 I C 2.313 178.473 176.117 0.071 0.000 1.117 12 I CA 1.135 62.489 61.300 0.090 0.000 1.404 12 I CB -1.521 36.539 38.000 0.100 0.000 1.071 12 I HN 0.768 nan 8.210 nan 0.000 0.419 13 N N 0.903 119.640 118.700 0.063 0.000 2.430 13 N HA -0.181 4.559 4.740 0.000 0.000 0.186 13 N C 0.750 176.280 175.510 0.034 0.000 1.032 13 N CA 1.042 54.119 53.050 0.045 0.000 0.893 13 N CB 0.133 38.642 38.487 0.037 0.000 0.957 13 N HN 0.410 nan 8.380 nan 0.000 0.442 14 D N 0.044 120.469 120.400 0.041 0.000 2.346 14 D HA 0.119 4.760 4.640 0.000 0.000 0.206 14 D C 0.638 176.961 176.300 0.038 0.000 1.001 14 D CA 0.210 54.231 54.000 0.035 0.000 0.871 14 D CB 0.609 41.433 40.800 0.040 0.000 0.943 14 D HN 0.208 nan 8.370 nan 0.000 0.518 15 L N 0.751 122.002 121.223 0.047 0.000 2.375 15 L HA 0.336 4.676 4.340 0.000 0.000 0.268 15 L C 0.830 177.718 176.870 0.030 0.000 1.058 15 L CA -0.667 54.201 54.840 0.047 0.000 0.803 15 L CB 1.494 43.593 42.059 0.068 0.000 1.212 15 L HN -0.136 nan 8.230 nan 0.000 0.451 16 S N 0.525 116.236 115.700 0.019 0.000 2.681 16 S HA 0.369 4.839 4.470 0.000 0.000 0.299 16 S C 0.780 175.362 174.600 -0.030 0.000 1.113 16 S CA -0.820 57.373 58.200 -0.012 0.000 1.013 16 S CB 1.922 65.114 63.200 -0.015 0.000 1.076 16 S HN 0.719 nan 8.310 nan 0.000 0.534 17 R N 0.406 120.843 120.500 -0.106 0.000 2.091 17 R HA -0.161 4.179 4.340 0.000 0.000 0.238 17 R C 0.828 177.082 176.300 -0.077 0.000 1.136 17 R CA 2.167 58.143 56.100 -0.206 0.000 0.959 17 R CB -0.754 29.292 30.300 -0.422 0.000 0.856 17 R HN 0.758 nan 8.270 nan 0.000 0.437 18 D N 0.645 121.016 120.400 -0.048 0.000 2.123 18 D HA -0.151 4.489 4.640 0.000 0.000 0.196 18 D C 1.447 177.771 176.300 0.038 0.000 0.992 18 D CA 1.332 55.332 54.000 0.001 0.000 0.833 18 D CB -0.358 40.441 40.800 -0.002 0.000 0.954 18 D HN 0.290 nan 8.370 nan 0.000 0.455 19 D N 0.018 120.441 120.400 0.038 0.000 2.097 19 D HA -0.093 4.547 4.640 0.000 0.000 0.195 19 D C 2.381 178.735 176.300 0.091 0.000 0.989 19 D CA 0.453 54.489 54.000 0.062 0.000 0.827 19 D CB -0.369 40.465 40.800 0.056 0.000 0.966 19 D HN 0.234 nan 8.370 nan 0.000 0.456 20 L N 0.856 122.144 121.223 0.107 0.000 2.012 20 L HA -0.183 4.157 4.340 0.000 0.000 0.210 20 L C 2.140 179.120 176.870 0.184 0.000 1.073 20 L CA 0.992 55.931 54.840 0.166 0.000 0.748 20 L CB -0.513 41.689 42.059 0.237 0.000 0.891 20 L HN 0.005 nan 8.230 nan 0.000 0.431 21 N N 0.120 118.927 118.700 0.178 0.000 2.142 21 N HA -0.167 4.573 4.740 0.000 0.000 0.186 21 N C 1.836 177.423 175.510 0.128 0.000 1.023 21 N CA 1.131 54.281 53.050 0.167 0.000 0.852 21 N CB -0.347 38.230 38.487 0.150 0.000 0.998 21 N HN 0.168 nan 8.380 nan 0.000 0.424 22 L N 1.410 122.695 121.223 0.104 0.000 1.989 22 L HA -0.119 4.221 4.340 0.000 0.000 0.211 22 L C 2.118 179.050 176.870 0.103 0.000 1.071 22 L CA 1.429 56.323 54.840 0.090 0.000 0.749 22 L CB -0.837 41.267 42.059 0.075 0.000 0.890 22 L HN -0.113 nan 8.230 nan 0.000 0.431 23 V N -0.481 119.500 119.914 0.113 0.000 2.282 23 V HA -0.321 3.799 4.120 0.000 0.000 0.249 23 V C 2.611 178.792 176.094 0.144 0.000 1.057 23 V CA 1.910 64.280 62.300 0.117 0.000 1.032 23 V CB -0.721 31.171 31.823 0.116 0.000 0.645 23 V HN 0.402 nan 8.190 nan 0.000 0.447 24 L N 0.315 121.647 121.223 0.182 0.000 2.046 24 L HA -0.126 4.214 4.340 0.000 0.000 0.208 24 L C 2.610 179.622 176.870 0.236 0.000 1.077 24 L CA 2.292 57.289 54.840 0.262 0.000 0.747 24 L CB -1.304 40.897 42.059 0.237 0.000 0.896 24 L HN 0.299 nan 8.230 nan 0.000 0.432 25 A N -1.546 121.368 122.820 0.157 0.000 1.908 25 A HA -0.227 4.093 4.320 0.000 0.000 0.218 25 A C 2.359 180.013 177.584 0.117 0.000 1.181 25 A CA 2.389 54.499 52.037 0.122 0.000 0.627 25 A CB -1.023 18.030 19.000 0.089 0.000 0.818 25 A HN 0.452 nan 8.150 nan 0.000 0.445 26 T N 0.210 114.829 114.554 0.108 0.000 2.777 26 T HA 0.037 4.387 4.350 0.000 0.000 0.266 26 T C 2.236 176.988 174.700 0.087 0.000 1.040 26 T CA 1.411 63.563 62.100 0.087 0.000 1.141 26 T CB -0.458 68.457 68.868 0.078 0.000 0.868 26 T HN 0.603 nan 8.240 nan 0.000 0.444 27 A N 1.553 124.434 122.820 0.100 0.000 1.940 27 A HA 0.063 4.383 4.320 0.000 0.000 0.219 27 A C 2.619 180.234 177.584 0.053 0.000 1.176 27 A CA 1.932 53.988 52.037 0.031 0.000 0.631 27 A CB -1.062 17.867 19.000 -0.117 0.000 0.814 27 A HN 0.518 nan 8.150 nan 0.000 0.446 28 A N -0.567 122.383 122.820 0.218 0.000 1.930 28 A HA -0.095 4.225 4.320 0.000 0.000 0.217 28 A C 2.103 179.716 177.584 0.050 0.000 1.175 28 A CA 1.624 53.780 52.037 0.199 0.000 0.627 28 A CB -0.287 18.843 19.000 0.216 0.000 0.815 28 A HN 0.367 nan 8.150 nan 0.000 0.443 29 K N -0.009 120.421 120.400 0.051 0.000 2.025 29 K HA -0.010 4.310 4.320 0.000 0.000 0.207 29 K C 1.932 178.537 176.600 0.009 0.000 1.049 29 K CA 1.055 57.358 56.287 0.026 0.000 0.933 29 K CB -0.744 31.776 32.500 0.035 0.000 0.714 29 K HN 0.531 nan 8.250 nan 0.000 0.438 30 L N 1.161 122.397 121.223 0.022 0.000 2.012 30 L HA -0.195 4.145 4.340 0.000 0.000 0.210 30 L C 2.738 179.605 176.870 -0.004 0.000 1.073 30 L CA 1.406 56.269 54.840 0.039 0.000 0.748 30 L CB -0.475 41.637 42.059 0.089 0.000 0.891 30 L HN 0.218 nan 8.230 nan 0.000 0.431 31 K N 0.183 120.486 120.400 -0.161 0.000 2.074 31 K HA -0.250 4.070 4.320 0.000 0.000 0.209 31 K C 2.023 178.477 176.600 -0.244 0.000 1.048 31 K CA 1.754 57.719 56.287 -0.537 0.000 0.926 31 K CB -0.107 31.834 32.500 -0.931 0.000 0.713 31 K HN 0.324 nan 8.250 nan 0.000 0.444 32 A N 0.382 123.126 122.820 -0.127 0.000 1.970 32 A HA 0.005 4.325 4.320 0.000 0.000 0.216 32 A C 0.470 178.040 177.584 -0.024 0.000 1.170 32 A CA 0.788 52.787 52.037 -0.062 0.000 0.645 32 A CB 0.116 19.093 19.000 -0.037 0.000 0.816 32 A HN 0.301 nan 8.150 nan 0.000 0.447 33 N N 0.589 119.284 118.700 -0.009 0.000 2.648 33 N HA 0.288 5.028 4.740 0.000 0.000 0.261 33 N C -3.255 172.271 175.510 0.026 0.000 1.138 33 N CA -0.980 52.077 53.050 0.010 0.000 0.804 33 N CB 1.537 40.030 38.487 0.010 0.000 1.237 33 N HN 0.064 nan 8.380 nan 0.000 0.532 34 P HA 0.053 nan 4.420 nan 0.000 0.267 34 P C -0.345 176.982 177.300 0.044 0.000 1.200 34 P CA 0.138 63.274 63.100 0.059 0.000 0.772 34 P CB 0.924 32.668 31.700 0.073 0.000 0.855 35 Q N 2.629 122.458 119.800 0.047 0.000 2.773 35 Q HA 0.160 4.500 4.340 0.000 0.000 0.373 35 Q C -1.624 174.396 176.000 0.032 0.000 0.940 35 Q CA -1.493 54.330 55.803 0.034 0.000 1.015 35 Q CB 0.850 29.608 28.738 0.033 0.000 1.349 35 Q HN 0.384 nan 8.270 nan 0.000 0.413 36 P HA -0.199 nan 4.420 nan 0.000 0.219 36 P C 0.544 177.855 177.300 0.018 0.000 1.144 36 P CA 1.490 64.608 63.100 0.030 0.000 0.806 36 P CB 0.453 32.169 31.700 0.027 0.000 0.771 37 E N -1.899 118.304 120.200 0.005 0.000 2.511 37 E HA 0.094 4.445 4.350 0.000 0.000 0.209 37 E C 1.723 178.309 176.600 -0.024 0.000 0.986 37 E CA -0.363 56.026 56.400 -0.019 0.000 0.974 37 E CB -0.831 28.847 29.700 -0.036 0.000 1.030 37 E HN 0.125 nan 8.360 nan 0.000 0.490 38 L N 0.941 122.163 121.223 -0.001 0.000 2.054 38 L HA -0.205 4.135 4.340 0.000 0.000 0.220 38 L C 1.614 178.486 176.870 0.003 0.000 1.081 38 L CA 1.826 56.670 54.840 0.006 0.000 0.780 38 L CB -0.334 41.740 42.059 0.025 0.000 0.893 38 L HN 0.120 nan 8.230 nan 0.000 0.438 39 L N -0.839 120.388 121.223 0.008 0.000 2.791 39 L HA 0.120 4.460 4.340 0.000 0.000 0.239 39 L C 0.832 177.701 176.870 -0.003 0.000 1.203 39 L CA -0.347 54.502 54.840 0.016 0.000 1.002 39 L CB -0.506 41.573 42.059 0.033 0.000 1.295 39 L HN 0.130 nan 8.230 nan 0.000 0.504 40 K N 0.580 120.940 120.400 -0.067 0.000 2.518 40 K HA -0.061 4.259 4.320 0.000 0.000 0.276 40 K C 0.325 176.865 176.600 -0.100 0.000 0.974 40 K CA 0.610 56.804 56.287 -0.155 0.000 0.986 40 K CB 0.114 32.395 32.500 -0.366 0.000 0.901 40 K HN 0.329 nan 8.250 nan 0.000 0.497 41 H N -0.703 118.389 119.070 0.037 0.000 3.415 41 H HA -0.155 4.402 4.556 0.000 0.000 0.213 41 H C -0.539 174.811 175.328 0.037 0.000 1.091 41 H CA 0.537 56.606 56.048 0.035 0.000 1.182 41 H CB -0.557 29.225 29.762 0.033 0.000 1.160 41 H HN 0.370 nan 8.280 nan 0.000 0.319 42 K N 1.405 121.886 120.400 0.134 0.000 2.164 42 K HA 0.622 4.942 4.320 0.000 0.000 0.258 42 K C -0.193 176.448 176.600 0.069 0.000 0.951 42 K CA -0.711 55.630 56.287 0.090 0.000 0.844 42 K CB 2.896 35.435 32.500 0.066 0.000 1.099 42 K HN -0.056 nan 8.250 nan 0.000 0.435 43 V N 4.455 124.404 119.914 0.059 0.000 2.483 43 V HA 0.465 4.585 4.120 0.000 0.000 0.297 43 V C -0.229 175.884 176.094 0.031 0.000 1.027 43 V CA -0.786 61.541 62.300 0.046 0.000 0.855 43 V CB 1.410 33.268 31.823 0.057 0.000 0.995 43 V HN 0.594 nan 8.190 nan 0.000 0.424 44 I N 3.554 124.125 120.570 0.001 0.000 2.530 44 I HA 0.759 4.929 4.170 0.000 0.000 0.297 44 I C 0.387 176.480 176.117 -0.040 0.000 1.011 44 I CA -0.622 60.664 61.300 -0.024 0.000 1.107 44 I CB 2.068 40.037 38.000 -0.051 0.000 1.285 44 I HN 0.655 nan 8.210 nan 0.000 0.436 45 A N 3.629 126.418 122.820 -0.052 0.000 2.301 45 A HA 0.522 4.842 4.320 0.000 0.000 0.298 45 A C -0.048 177.436 177.584 -0.167 0.000 1.185 45 A CA -0.301 51.690 52.037 -0.078 0.000 0.830 45 A CB 0.894 19.870 19.000 -0.040 0.000 1.112 45 A HN 0.595 nan 8.150 nan 0.000 0.508 46 S N 1.858 117.451 115.700 -0.178 0.000 2.695 46 S HA 0.310 4.780 4.470 0.000 0.000 0.275 46 S C -0.551 173.839 174.600 -0.351 0.000 1.203 46 S CA -0.504 57.611 58.200 -0.143 0.000 1.061 46 S CB -0.834 62.355 63.200 -0.017 0.000 1.152 46 S HN 0.693 nan 8.310 nan 0.000 0.495 47 C N 5.868 124.824 119.300 -0.574 0.000 2.138 47 C HA 0.415 4.875 4.460 0.000 0.000 0.398 47 C C -0.056 174.397 174.990 -0.895 0.000 1.029 47 C CA -0.892 57.468 59.018 -1.097 0.000 1.426 47 C CB -2.194 25.101 27.740 -0.742 0.000 1.652 47 C HN 0.776 nan 8.230 nan 0.000 0.486 48 F N 2.228 121.752 119.950 -0.710 0.000 2.499 48 F HA 0.283 4.811 4.527 0.001 0.000 0.353 48 F C 1.129 176.906 175.800 -0.038 0.000 1.196 48 F CA -0.812 57.049 58.000 -0.232 0.000 1.244 48 F CB -0.395 38.529 39.000 -0.126 0.000 1.577 48 F HN 0.497 nan 8.300 nan 0.000 0.614 49 F N 0.108 120.179 119.950 0.202 0.000 2.202 49 F HA -0.165 4.362 4.527 0.000 0.000 0.301 49 F C 1.519 177.378 175.800 0.098 0.000 1.082 49 F CA 1.039 59.189 58.000 0.250 0.000 1.313 49 F CB -0.076 39.026 39.000 0.170 0.000 1.024 49 F HN 0.249 nan 8.300 nan 0.000 0.495 50 E N 0.936 121.290 120.200 0.255 0.000 2.129 50 E HA 0.511 4.861 4.350 0.000 0.000 0.268 50 E C -0.583 176.159 176.600 0.237 0.000 0.900 50 E CA -0.789 55.710 56.400 0.165 0.000 0.755 50 E CB 1.220 30.979 29.700 0.098 0.000 1.117 50 E HN 0.074 nan 8.360 nan 0.000 0.410 51 A N 3.386 126.313 122.820 0.177 0.000 2.507 51 A HA 0.254 4.574 4.320 0.000 0.000 0.235 51 A C 0.186 177.858 177.584 0.146 0.000 1.070 51 A CA 0.348 52.475 52.037 0.150 0.000 0.768 51 A CB 0.582 19.629 19.000 0.078 0.000 1.011 51 A HN 0.494 nan 8.150 nan 0.000 0.502 52 S N 0.844 116.588 115.700 0.073 0.000 2.666 52 S HA 0.234 4.704 4.470 0.000 0.000 0.165 52 S C 0.776 175.318 174.600 -0.098 0.000 0.865 52 S CA 0.125 58.361 58.200 0.061 0.000 1.038 52 S CB -0.455 62.876 63.200 0.219 0.000 1.507 52 S HN 0.809 nan 8.310 nan 0.000 0.422 53 T N 3.933 118.441 114.554 -0.077 0.000 2.624 53 T HA -0.250 4.100 4.350 0.000 0.000 0.268 53 T C 2.053 176.693 174.700 -0.100 0.000 1.041 53 T CA 2.126 64.161 62.100 -0.109 0.000 1.159 53 T CB -0.362 68.472 68.868 -0.056 0.000 0.863 53 T HN 0.846 nan 8.240 nan 0.000 0.434 54 R N 1.066 121.547 120.500 -0.032 0.000 2.082 54 R HA -0.109 4.231 4.340 0.000 0.000 0.234 54 R C 2.351 178.652 176.300 0.002 0.000 1.136 54 R CA 2.101 58.200 56.100 -0.003 0.000 0.935 54 R CB -1.301 29.023 30.300 0.041 0.000 0.842 54 R HN 0.198 nan 8.270 nan 0.000 0.430 55 T N 0.495 115.081 114.554 0.054 0.000 2.746 55 T HA -0.140 4.210 4.350 0.000 0.000 0.267 55 T C 1.836 176.598 174.700 0.104 0.000 1.039 55 T CA 1.654 63.851 62.100 0.160 0.000 1.142 55 T CB -0.281 68.825 68.868 0.397 0.000 0.866 55 T HN 0.379 nan 8.240 nan 0.000 0.444 56 R N 0.606 120.915 120.500 -0.318 0.000 2.070 56 R HA -0.004 4.336 4.340 0.000 0.000 0.233 56 R C 2.397 178.584 176.300 -0.187 0.000 1.137 56 R CA 1.276 56.972 56.100 -0.673 0.000 0.945 56 R CB -0.466 29.001 30.300 -1.388 0.000 0.845 56 R HN 0.351 nan 8.270 nan 0.000 0.430 57 L N 0.422 121.556 121.223 -0.148 0.000 2.131 57 L HA -0.166 4.174 4.340 0.000 0.000 0.210 57 L C 2.729 179.597 176.870 -0.004 0.000 1.092 57 L CA 1.444 56.249 54.840 -0.058 0.000 0.759 57 L CB -0.482 41.543 42.059 -0.057 0.000 0.903 57 L HN 0.333 nan 8.230 nan 0.000 0.435 58 S N -0.226 115.474 115.700 0.001 0.000 2.355 58 S HA -0.163 4.307 4.470 0.000 0.000 0.222 58 S C 2.000 176.617 174.600 0.028 0.000 1.031 58 S CA 0.904 59.092 58.200 -0.021 0.000 0.993 58 S CB -0.288 62.874 63.200 -0.063 0.000 0.859 58 S HN 0.290 nan 8.310 nan 0.000 0.453 59 F N 2.278 122.232 119.950 0.006 0.000 2.146 59 F HA 0.085 4.612 4.527 0.000 0.000 0.298 59 F C 2.480 178.274 175.800 -0.010 0.000 1.096 59 F CA 1.473 59.494 58.000 0.034 0.000 1.275 59 F CB -0.603 38.481 39.000 0.139 0.000 1.008 59 F HN 0.362 nan 8.300 nan 0.000 0.480 60 E N -1.064 119.254 120.200 0.198 0.000 2.077 60 E HA -0.176 4.175 4.350 0.000 0.000 0.193 60 E C 2.081 178.717 176.600 0.061 0.000 0.989 60 E CA 1.796 58.228 56.400 0.053 0.000 0.800 60 E CB -0.446 29.288 29.700 0.055 0.000 0.746 60 E HN 0.307 nan 8.360 nan 0.000 0.452 61 T N 0.875 115.495 114.554 0.111 0.000 2.720 61 T HA -0.136 4.215 4.350 0.000 0.000 0.268 61 T C 2.157 176.896 174.700 0.065 0.000 1.037 61 T CA 1.397 63.566 62.100 0.115 0.000 1.144 61 T CB -0.179 68.703 68.868 0.023 0.000 0.864 61 T HN 0.042 nan 8.240 nan 0.000 0.444 62 S N 1.099 116.816 115.700 0.029 0.000 2.383 62 S HA 0.003 4.474 4.470 0.000 0.000 0.227 62 S C 2.102 176.721 174.600 0.032 0.000 1.026 62 S CA 1.050 59.257 58.200 0.011 0.000 0.981 62 S CB -0.356 62.844 63.200 0.001 0.000 0.818 62 S HN 0.442 nan 8.310 nan 0.000 0.472 63 M N 0.598 120.204 119.600 0.010 0.000 2.117 63 M HA -0.129 4.351 4.480 0.000 0.000 0.262 63 M C 2.022 178.263 176.300 -0.097 0.000 1.065 63 M CA 1.352 56.609 55.300 -0.071 0.000 1.114 63 M CB -0.613 31.873 32.600 -0.189 0.000 1.361 63 M HN 0.318 nan 8.290 nan 0.000 0.408 64 H N -0.047 119.044 119.070 0.036 0.000 2.423 64 H HA 0.032 4.588 4.556 0.000 0.000 0.297 64 H C 2.126 177.464 175.328 0.016 0.000 1.075 64 H CA 1.027 57.088 56.048 0.021 0.000 1.342 64 H CB -0.206 29.563 29.762 0.011 0.000 1.395 64 H HN 0.285 nan 8.280 nan 0.000 0.530 65 R N 0.638 121.208 120.500 0.117 0.000 2.189 65 R HA 0.006 4.347 4.340 0.000 0.000 0.223 65 R C 1.937 178.273 176.300 0.061 0.000 1.092 65 R CA 0.369 56.513 56.100 0.073 0.000 0.989 65 R CB -0.160 30.164 30.300 0.041 0.000 0.876 65 R HN 0.341 nan 8.270 nan 0.000 0.457 66 L N -0.946 120.309 121.223 0.054 0.000 2.607 66 L HA 0.226 4.566 4.340 0.000 0.000 0.228 66 L C 1.083 177.974 176.870 0.035 0.000 1.123 66 L CA 0.436 55.302 54.840 0.043 0.000 0.890 66 L CB 0.299 42.384 42.059 0.042 0.000 1.103 66 L HN 0.320 nan 8.230 nan 0.000 0.468 67 G N 0.207 109.038 108.800 0.052 0.000 2.157 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 67 G C 0.417 175.348 174.900 0.051 0.000 0.982 67 G CA -0.003 45.127 45.100 0.051 0.000 0.650 67 G HN 0.460 nan 8.290 nan 0.000 0.527 68 A N -0.096 122.744 122.820 0.032 0.000 2.346 68 A HA 0.793 5.114 4.320 0.000 0.000 0.252 68 A C 0.864 178.462 177.584 0.023 0.000 1.089 68 A CA 0.969 53.016 52.037 0.018 0.000 0.797 68 A CB 0.576 19.568 19.000 -0.013 0.000 1.047 68 A HN 0.980 nan 8.150 nan 0.000 0.494 69 S N -1.430 114.290 115.700 0.034 0.000 2.687 69 S HA 0.659 5.130 4.470 0.000 0.000 0.283 69 S C -0.542 174.054 174.600 -0.006 0.000 1.170 69 S CA -0.467 57.768 58.200 0.058 0.000 1.008 69 S CB 1.379 64.624 63.200 0.076 0.000 1.026 69 S HN 0.691 nan 8.310 nan 0.000 0.541 70 V N 1.662 121.591 119.914 0.025 0.000 2.888 70 V HA 0.747 4.867 4.120 0.000 0.000 0.309 70 V C -0.716 175.398 176.094 0.033 0.000 1.114 70 V CA -0.804 61.489 62.300 -0.010 0.000 0.940 70 V CB 1.687 33.469 31.823 -0.068 0.000 1.021 70 V HN 0.781 nan 8.190 nan 0.000 0.426 71 V N 0.359 120.283 119.914 0.017 0.000 3.049 71 V HA 1.155 5.275 4.120 0.000 0.000 0.309 71 V C -0.117 175.982 176.094 0.008 0.000 1.148 71 V CA 0.285 62.605 62.300 0.033 0.000 0.990 71 V CB 1.547 33.400 31.823 0.051 0.000 1.039 71 V HN 1.735 nan 8.190 nan 0.000 0.430 72 G N 1.964 110.781 108.800 0.028 0.000 2.333 72 G HA2 0.607 4.567 3.960 0.000 0.000 0.288 72 G HA3 0.607 4.567 3.960 0.000 0.000 0.288 72 G C -1.586 173.348 174.900 0.056 0.000 1.286 72 G CA -0.089 44.969 45.100 -0.070 0.000 0.865 72 G HN 2.033 nan 8.290 nan 0.000 0.506 73 F N -1.338 118.593 119.950 -0.032 0.000 2.626 73 F HA 0.753 5.280 4.527 0.000 0.000 0.311 73 F C 0.968 176.769 175.800 0.002 0.000 1.088 73 F CA -0.324 57.651 58.000 -0.040 0.000 0.949 73 F CB 1.836 40.781 39.000 -0.091 0.000 1.322 73 F HN 0.647 nan 8.300 nan 0.000 0.461 74 S N -1.591 114.203 115.700 0.157 0.000 2.503 74 S HA 0.192 4.662 4.470 0.000 0.000 0.215 74 S C -0.289 174.406 174.600 0.159 0.000 1.003 74 S CA 0.417 58.667 58.200 0.084 0.000 0.910 74 S CB 0.021 63.225 63.200 0.007 0.000 0.790 74 S HN 0.793 nan 8.310 nan 0.000 0.514 75 D N 0.596 121.132 120.400 0.226 0.000 2.878 75 D HA 0.203 4.843 4.640 0.000 0.000 0.211 75 D C 0.623 177.037 176.300 0.190 0.000 1.271 75 D CA 0.245 54.363 54.000 0.197 0.000 0.845 75 D CB 2.072 42.938 40.800 0.110 0.000 1.679 75 D HN 0.114 nan 8.370 nan 0.000 0.536 76 S N 2.100 117.913 115.700 0.188 0.000 2.402 76 S HA -0.226 4.245 4.470 0.000 0.000 0.233 76 S C 2.051 176.657 174.600 0.010 0.000 1.030 76 S CA 1.298 59.547 58.200 0.082 0.000 1.003 76 S CB -0.323 63.005 63.200 0.214 0.000 0.813 76 S HN 0.539 nan 8.310 nan 0.000 0.477 77 A N 3.295 126.137 122.820 0.037 0.000 1.986 77 A HA -0.133 4.187 4.320 0.000 0.000 0.220 77 A C 1.689 179.272 177.584 -0.001 0.000 1.171 77 A CA 1.564 53.610 52.037 0.015 0.000 0.640 77 A CB -0.699 18.315 19.000 0.023 0.000 0.811 77 A HN 0.658 nan 8.150 nan 0.000 0.451 78 N N 0.364 119.068 118.700 0.008 0.000 2.362 78 N HA 0.041 4.781 4.740 0.000 0.000 0.211 78 N C 0.271 175.755 175.510 -0.044 0.000 1.170 78 N CA 0.954 54.004 53.050 0.000 0.000 0.828 78 N CB -0.084 38.425 38.487 0.035 0.000 1.034 78 N HN 0.675 nan 8.380 nan 0.000 0.475 79 T N -3.623 110.872 114.554 -0.098 0.000 2.865 79 T HA 0.361 4.712 4.350 0.000 0.000 0.294 79 T C 0.826 175.449 174.700 -0.128 0.000 1.119 79 T CA -0.642 61.352 62.100 -0.176 0.000 1.007 79 T CB 1.464 70.072 68.868 -0.433 0.000 1.225 79 T HN -0.040 nan 8.240 nan 0.000 0.515 80 S N 0.335 115.959 115.700 -0.126 0.000 2.517 80 S HA 0.264 4.735 4.470 0.000 0.000 0.214 80 S C 0.891 175.443 174.600 -0.079 0.000 0.991 80 S CA -0.518 57.634 58.200 -0.079 0.000 0.906 80 S CB -0.754 62.414 63.200 -0.054 0.000 0.789 80 S HN 0.691 nan 8.310 nan 0.000 0.513 81 L N 2.589 123.735 121.223 -0.127 0.000 2.706 81 L HA 0.164 4.505 4.340 0.000 0.000 0.282 81 L C 1.626 178.479 176.870 -0.029 0.000 1.219 81 L CA 0.949 55.738 54.840 -0.084 0.000 0.935 81 L CB -0.705 41.275 42.059 -0.131 0.000 1.204 81 L HN 0.564 nan 8.230 nan 0.000 0.491 82 G N 2.108 110.896 108.800 -0.020 0.000 2.189 82 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 82 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 82 G C 1.166 176.053 174.900 -0.022 0.000 0.975 82 G CA 0.289 45.377 45.100 -0.019 0.000 0.644 82 G HN 0.671 nan 8.290 nan 0.000 0.537 83 K N -0.082 120.303 120.400 -0.025 0.000 2.360 83 K HA -0.040 4.280 4.320 0.000 0.000 0.201 83 K C 1.667 178.255 176.600 -0.020 0.000 1.046 83 K CA 1.027 57.300 56.287 -0.023 0.000 0.940 83 K CB -0.084 32.401 32.500 -0.025 0.000 0.748 83 K HN 0.326 nan 8.250 nan 0.000 0.465 84 K N -0.580 119.807 120.400 -0.021 0.000 2.372 84 K HA 0.123 4.443 4.320 0.000 0.000 0.200 84 K C 0.875 177.462 176.600 -0.022 0.000 1.022 84 K CA 0.363 56.638 56.287 -0.020 0.000 1.125 84 K CB 0.854 33.343 32.500 -0.019 0.000 0.855 84 K HN 0.285 nan 8.250 nan 0.000 0.524 85 G N 2.461 111.246 108.800 -0.025 0.000 2.157 85 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 85 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 85 G C -0.047 174.831 174.900 -0.038 0.000 0.982 85 G CA 0.273 45.356 45.100 -0.028 0.000 0.650 85 G HN 0.390 nan 8.290 nan 0.000 0.527 86 E N 1.628 121.804 120.200 -0.040 0.000 2.366 86 E HA 0.439 4.789 4.350 0.000 0.000 0.266 86 E C 0.662 177.218 176.600 -0.074 0.000 1.051 86 E CA 0.286 56.653 56.400 -0.055 0.000 0.884 86 E CB 0.492 30.163 29.700 -0.049 0.000 1.006 86 E HN 0.684 nan 8.360 nan 0.000 0.417 87 T N 0.177 114.665 114.554 -0.110 0.000 2.898 87 T HA 0.064 4.415 4.350 0.000 0.000 0.301 87 T C 1.194 175.786 174.700 -0.180 0.000 1.049 87 T CA -0.476 61.529 62.100 -0.159 0.000 1.095 87 T CB 0.758 69.487 68.868 -0.230 0.000 0.976 87 T HN 0.526 nan 8.240 nan 0.000 0.539 88 L N 2.255 123.355 121.223 -0.205 0.000 2.131 88 L HA 0.128 4.468 4.340 0.000 0.000 0.210 88 L C 2.657 179.355 176.870 -0.286 0.000 1.092 88 L CA 2.165 56.874 54.840 -0.218 0.000 0.759 88 L CB -1.374 40.514 42.059 -0.285 0.000 0.903 88 L HN 0.924 nan 8.230 nan 0.000 0.435 89 A N -0.497 122.027 122.820 -0.493 0.000 1.908 89 A HA -0.241 4.080 4.320 0.000 0.000 0.218 89 A C 1.998 179.266 177.584 -0.526 0.000 1.181 89 A CA 2.012 53.493 52.037 -0.927 0.000 0.627 89 A CB -0.895 16.893 19.000 -2.020 0.000 0.818 89 A HN 0.533 nan 8.150 nan 0.000 0.445 90 D N -0.696 119.488 120.400 -0.359 0.000 2.117 90 D HA -0.085 4.555 4.640 0.000 0.000 0.197 90 D C 2.057 178.288 176.300 -0.115 0.000 0.987 90 D CA 1.796 55.682 54.000 -0.190 0.000 0.829 90 D CB -0.764 39.953 40.800 -0.138 0.000 0.961 90 D HN 0.388 nan 8.370 nan 0.000 0.460 91 T N 1.300 115.801 114.554 -0.089 0.000 2.699 91 T HA -0.130 4.220 4.350 0.000 0.000 0.268 91 T C 1.930 176.638 174.700 0.013 0.000 1.036 91 T CA 0.631 62.728 62.100 -0.005 0.000 1.147 91 T CB -0.050 68.866 68.868 0.081 0.000 0.862 91 T HN 0.101 nan 8.240 nan 0.000 0.446 92 I N 1.276 121.842 120.570 -0.006 0.000 2.252 92 I HA -0.084 4.086 4.170 0.000 0.000 0.245 92 I C 2.646 178.760 176.117 -0.005 0.000 1.102 92 I CA 1.098 62.413 61.300 0.025 0.000 1.385 92 I CB -1.402 36.620 38.000 0.037 0.000 1.064 92 I HN 0.194 nan 8.210 nan 0.000 0.414 93 S N 0.906 116.598 115.700 -0.013 0.000 2.365 93 S HA -0.147 4.324 4.470 0.000 0.000 0.225 93 S C 2.243 176.787 174.600 -0.094 0.000 1.039 93 S CA 1.364 59.558 58.200 -0.010 0.000 1.033 93 S CB -0.443 62.759 63.200 0.004 0.000 0.887 93 S HN 0.244 nan 8.310 nan 0.000 0.447 94 V N 1.968 121.797 119.914 -0.142 0.000 2.270 94 V HA -0.145 3.975 4.120 0.000 0.000 0.245 94 V C 2.092 177.835 176.094 -0.585 0.000 1.043 94 V CA 1.593 63.719 62.300 -0.289 0.000 1.014 94 V CB -0.654 31.050 31.823 -0.198 0.000 0.645 94 V HN 0.438 nan 8.190 nan 0.000 0.447 95 I N 1.246 121.590 120.570 -0.377 0.000 2.264 95 I HA -0.259 3.911 4.170 0.000 0.000 0.248 95 I C 2.584 178.529 176.117 -0.287 0.000 1.111 95 I CA 1.838 62.922 61.300 -0.362 0.000 1.382 95 I CB -0.492 37.494 38.000 -0.022 0.000 1.060 95 I HN 0.471 nan 8.210 nan 0.000 0.418 96 S N -0.217 115.380 115.700 -0.171 0.000 2.442 96 S HA -0.186 4.284 4.470 0.000 0.000 0.236 96 S C 1.978 176.524 174.600 -0.091 0.000 1.007 96 S CA 1.474 59.626 58.200 -0.080 0.000 0.965 96 S CB -1.168 62.017 63.200 -0.025 0.000 0.773 96 S HN 0.633 nan 8.310 nan 0.000 0.504 97 T N -1.880 112.551 114.554 -0.205 0.000 3.085 97 T HA 0.068 4.418 4.350 0.000 0.000 0.263 97 T C 1.281 176.021 174.700 0.066 0.000 1.127 97 T CA 0.346 62.388 62.100 -0.098 0.000 1.103 97 T CB -0.471 68.340 68.868 -0.095 0.000 0.921 97 T HN 0.456 nan 8.240 nan 0.000 0.510 98 Y N 1.863 122.182 120.300 0.031 0.000 2.353 98 Y HA 0.432 4.982 4.550 0.000 0.000 0.294 98 Y C 1.547 177.462 175.900 0.025 0.000 1.135 98 Y CA -0.938 57.178 58.100 0.028 0.000 1.176 98 Y CB -0.651 37.828 38.460 0.031 0.000 1.124 98 Y HN 0.286 nan 8.280 nan 0.000 0.537 99 V N -2.009 118.011 119.914 0.178 0.000 3.093 99 V HA 0.443 4.563 4.120 0.000 0.000 0.320 99 V C 0.579 176.710 176.094 0.063 0.000 1.093 99 V CA -0.745 61.619 62.300 0.108 0.000 1.016 99 V CB 1.812 33.689 31.823 0.089 0.000 1.096 99 V HN 0.008 nan 8.190 nan 0.000 0.452 100 D N 1.158 121.587 120.400 0.050 0.000 2.249 100 D HA 0.382 5.022 4.640 0.000 0.000 0.205 100 D C 0.625 176.937 176.300 0.019 0.000 0.962 100 D CA 1.739 55.761 54.000 0.037 0.000 0.860 100 D CB 0.890 41.718 40.800 0.045 0.000 0.955 100 D HN 0.998 nan 8.370 nan 0.000 0.505 101 A N 0.021 122.847 122.820 0.011 0.000 2.594 101 A HA 0.594 4.915 4.320 0.000 0.000 0.296 101 A C -1.482 176.084 177.584 -0.030 0.000 1.061 101 A CA -0.607 51.428 52.037 -0.004 0.000 0.689 101 A CB 1.086 20.083 19.000 -0.006 0.000 1.280 101 A HN 0.001 nan 8.150 nan 0.000 0.406 102 I N 1.911 122.457 120.570 -0.040 0.000 2.382 102 I HA 0.350 4.521 4.170 0.000 0.000 0.285 102 I C -0.676 175.350 176.117 -0.153 0.000 1.007 102 I CA -0.817 60.435 61.300 -0.080 0.000 1.142 102 I CB 1.833 39.812 38.000 -0.037 0.000 1.289 102 I HN 0.336 nan 8.210 nan 0.000 0.453 103 V N 7.892 127.645 119.914 -0.269 0.000 2.368 103 V HA 0.373 4.493 4.120 0.000 0.000 0.266 103 V C 0.183 175.990 176.094 -0.479 0.000 1.045 103 V CA -0.332 61.697 62.300 -0.451 0.000 0.899 103 V CB 0.987 32.353 31.823 -0.761 0.000 1.006 103 V HN 0.717 nan 8.190 nan 0.000 0.470 104 M N 4.868 124.235 119.600 -0.389 0.000 2.395 104 M HA 0.948 5.428 4.480 0.000 0.000 0.307 104 M C -0.899 175.181 176.300 -0.367 0.000 1.091 104 M CA -0.544 54.545 55.300 -0.351 0.000 0.919 104 M CB 2.332 34.923 32.600 -0.015 0.000 1.662 104 M HN 0.492 nan 8.290 nan 0.000 0.440 105 A N 2.836 125.384 122.820 -0.453 0.000 2.343 105 A HA 0.793 5.113 4.320 0.000 0.000 0.316 105 A C -1.646 176.017 177.584 0.131 0.000 1.104 105 A CA -0.459 51.441 52.037 -0.228 0.000 0.768 105 A CB 0.969 19.780 19.000 -0.315 0.000 1.213 105 A HN 1.002 nan 8.150 nan 0.000 0.456 106 H N 2.940 122.018 119.070 0.014 0.000 3.012 106 H HA 0.364 4.920 4.556 0.001 0.000 0.367 106 H C -2.392 172.948 175.328 0.020 0.000 1.211 106 H CA -1.471 54.605 56.048 0.047 0.000 1.139 106 H CB 2.906 32.623 29.762 -0.074 0.000 1.838 106 H HN 0.384 nan 8.280 nan 0.000 0.550 107 P HA -0.071 nan 4.420 nan 0.000 0.221 107 P C -0.163 177.189 177.300 0.086 0.000 1.150 107 P CA 0.879 63.947 63.100 -0.052 0.000 0.800 107 P CB 0.531 32.138 31.700 -0.155 0.000 0.787 108 Q N 0.745 120.743 119.800 0.329 0.000 2.271 108 Q HA 0.275 4.615 4.340 0.000 0.000 0.258 108 Q C -0.166 175.904 176.000 0.117 0.000 0.936 108 Q CA -0.600 55.328 55.803 0.209 0.000 0.909 108 Q CB 0.718 29.564 28.738 0.180 0.000 1.253 108 Q HN 0.126 nan 8.270 nan 0.000 0.440 109 E N 0.476 120.716 120.200 0.067 0.000 2.415 109 E HA 0.328 4.679 4.350 0.000 0.000 0.263 109 E C 0.987 177.580 176.600 -0.010 0.000 0.995 109 E CA 1.269 57.691 56.400 0.036 0.000 0.915 109 E CB 0.209 29.936 29.700 0.045 0.000 0.951 109 E HN 0.841 nan 8.360 nan 0.000 0.449 110 G N 2.142 110.921 108.800 -0.035 0.000 2.241 110 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 110 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 110 G C 1.225 176.056 174.900 -0.115 0.000 0.998 110 G CA 0.538 45.598 45.100 -0.066 0.000 0.621 110 G HN 0.687 nan 8.290 nan 0.000 0.519 111 A N 0.691 123.407 122.820 -0.174 0.000 1.917 111 A HA 0.296 4.616 4.320 0.000 0.000 0.219 111 A C 2.830 180.243 177.584 -0.284 0.000 1.182 111 A CA 3.059 54.882 52.037 -0.356 0.000 0.633 111 A CB -0.885 17.635 19.000 -0.800 0.000 0.819 111 A HN 1.856 nan 8.150 nan 0.000 0.448 112 A N -0.607 122.100 122.820 -0.187 0.000 1.969 112 A HA -0.072 4.248 4.320 0.000 0.000 0.218 112 A C 2.152 179.648 177.584 -0.147 0.000 1.169 112 A CA 1.874 53.822 52.037 -0.148 0.000 0.635 112 A CB -0.377 18.565 19.000 -0.095 0.000 0.810 112 A HN 0.517 nan 8.150 nan 0.000 0.445 113 R N -0.635 119.791 120.500 -0.123 0.000 2.066 113 R HA -0.023 4.317 4.340 0.000 0.000 0.232 113 R C 1.860 178.089 176.300 -0.119 0.000 1.131 113 R CA 1.394 57.425 56.100 -0.116 0.000 0.955 113 R CB -0.763 29.487 30.300 -0.083 0.000 0.851 113 R HN 0.356 nan 8.270 nan 0.000 0.432 114 L N 0.568 121.735 121.223 -0.092 0.000 1.978 114 L HA -0.187 4.153 4.340 0.000 0.000 0.218 114 L C 2.284 179.177 176.870 0.038 0.000 1.075 114 L CA 2.403 57.234 54.840 -0.015 0.000 0.767 114 L CB -0.994 41.051 42.059 -0.024 0.000 0.890 114 L HN 0.372 nan 8.230 nan 0.000 0.434 115 A N -1.347 121.451 122.820 -0.037 0.000 1.971 115 A HA -0.354 3.966 4.320 0.000 0.000 0.222 115 A C 2.360 179.896 177.584 -0.080 0.000 1.182 115 A CA 2.855 54.881 52.037 -0.018 0.000 0.649 115 A CB -1.512 17.430 19.000 -0.095 0.000 0.818 115 A HN 0.666 nan 8.150 nan 0.000 0.458 116 T N -2.854 111.554 114.554 -0.244 0.000 2.962 116 T HA -0.098 4.252 4.350 0.000 0.000 0.270 116 T C 1.572 176.142 174.700 -0.218 0.000 1.088 116 T CA 1.440 63.279 62.100 -0.435 0.000 1.127 116 T CB -0.329 68.150 68.868 -0.649 0.000 0.883 116 T HN 0.619 nan 8.240 nan 0.000 0.493 117 E N 0.033 120.075 120.200 -0.262 0.000 2.150 117 E HA 0.006 4.356 4.350 0.000 0.000 0.193 117 E C 0.562 176.755 176.600 -0.677 0.000 0.985 117 E CA 0.892 56.977 56.400 -0.526 0.000 0.814 117 E CB -0.062 29.135 29.700 -0.838 0.000 0.752 117 E HN 0.706 nan 8.360 nan 0.000 0.466 118 F N -0.815 119.097 119.950 -0.064 0.000 2.654 118 F HA 0.109 4.636 4.527 0.000 0.000 0.303 118 F C 1.652 177.427 175.800 -0.041 0.000 1.099 118 F CA -0.175 57.795 58.000 -0.050 0.000 1.270 118 F CB 0.710 39.673 39.000 -0.061 0.000 1.024 118 F HN -0.108 nan 8.300 nan 0.000 0.548 119 S N -1.079 114.672 115.700 0.085 0.000 2.577 119 S HA 0.457 4.927 4.470 0.000 0.000 0.219 119 S C 1.597 176.236 174.600 0.066 0.000 0.962 119 S CA 0.246 58.488 58.200 0.071 0.000 0.921 119 S CB -0.547 62.689 63.200 0.058 0.000 0.789 119 S HN 0.526 nan 8.310 nan 0.000 0.497 120 G N 3.373 112.201 108.800 0.048 0.000 2.665 120 G HA2 -0.469 3.491 3.960 0.000 0.000 0.326 120 G HA3 -0.469 3.491 3.960 0.000 0.000 0.326 120 G C 0.852 175.767 174.900 0.024 0.000 1.231 120 G CA 0.708 45.823 45.100 0.025 0.000 0.992 120 G HN 0.496 nan 8.290 nan 0.000 0.549 121 N N 0.323 119.026 118.700 0.006 0.000 2.376 121 N HA 0.083 4.824 4.740 0.000 0.000 0.177 121 N C 1.175 176.669 175.510 -0.027 0.000 1.024 121 N CA 0.851 53.885 53.050 -0.027 0.000 0.893 121 N CB -0.164 38.305 38.487 -0.030 0.000 0.980 121 N HN 0.400 nan 8.380 nan 0.000 0.439 122 V N 4.205 124.134 119.914 0.024 0.000 2.493 122 V HA 0.061 4.181 4.120 0.000 0.000 0.292 122 V C -2.072 174.100 176.094 0.130 0.000 1.016 122 V CA -0.842 61.483 62.300 0.042 0.000 1.097 122 V CB 0.580 32.425 31.823 0.038 0.000 0.947 122 V HN 0.121 nan 8.190 nan 0.000 0.479 123 P HA 0.208 nan 4.420 nan 0.000 0.276 123 P C -0.609 176.823 177.300 0.221 0.000 1.230 123 P CA -0.090 63.131 63.100 0.202 0.000 0.776 123 P CB 0.822 32.540 31.700 0.030 0.000 0.888 124 V N 4.998 125.104 119.914 0.320 0.000 2.394 124 V HA 0.226 4.346 4.120 0.000 0.000 0.282 124 V C 0.171 176.283 176.094 0.030 0.000 1.031 124 V CA -0.484 61.821 62.300 0.007 0.000 0.881 124 V CB 1.150 32.846 31.823 -0.212 0.000 0.982 124 V HN 0.323 nan 8.190 nan 0.000 0.451 125 L N 4.740 125.953 121.223 -0.016 0.000 2.276 125 L HA 0.445 4.785 4.340 0.000 0.000 0.286 125 L C 0.191 177.055 176.870 -0.010 0.000 1.024 125 L CA -0.149 54.704 54.840 0.021 0.000 0.826 125 L CB 1.179 43.249 42.059 0.019 0.000 1.211 125 L HN 0.634 nan 8.230 nan 0.000 0.422 126 N N 2.685 121.414 118.700 0.049 0.000 2.402 126 N HA 0.230 4.971 4.740 0.000 0.000 0.252 126 N C 0.630 176.204 175.510 0.107 0.000 1.118 126 N CA 0.206 53.273 53.050 0.028 0.000 0.945 126 N CB 1.335 39.837 38.487 0.025 0.000 1.147 126 N HN 0.653 nan 8.380 nan 0.000 0.495 127 A N 2.603 125.444 122.820 0.034 0.000 2.251 127 A HA 0.459 4.779 4.320 0.000 0.000 0.209 127 A C 0.780 178.293 177.584 -0.119 0.000 1.187 127 A CA 0.388 52.524 52.037 0.166 0.000 0.823 127 A CB -0.713 18.340 19.000 0.089 0.000 0.846 127 A HN 0.903 nan 8.150 nan 0.000 0.486 128 G N 0.765 109.450 108.800 -0.193 0.000 2.873 128 G HA2 0.313 4.273 3.960 0.000 0.000 0.507 128 G HA3 0.313 4.273 3.960 0.000 0.000 0.507 128 G C -1.505 173.337 174.900 -0.098 0.000 1.440 128 G CA -0.268 44.642 45.100 -0.317 0.000 1.016 128 G HN 0.448 nan 8.290 nan 0.000 0.615 129 D N 1.925 122.305 120.400 -0.035 0.000 2.464 129 D HA 0.581 5.222 4.640 0.000 0.000 0.243 129 D C 1.170 177.503 176.300 0.055 0.000 1.104 129 D CA 0.454 54.469 54.000 0.025 0.000 0.883 129 D CB 0.769 41.574 40.800 0.009 0.000 1.050 129 D HN 1.837 nan 8.370 nan 0.000 0.524 130 G N 2.925 111.765 108.800 0.068 0.000 2.582 130 G HA2 -0.342 3.619 3.960 0.000 0.000 0.288 130 G HA3 -0.342 3.619 3.960 0.000 0.000 0.288 130 G C 0.792 175.751 174.900 0.098 0.000 1.247 130 G CA 0.663 45.810 45.100 0.079 0.000 0.972 130 G HN 1.096 nan 8.290 nan 0.000 0.557 131 S N 0.461 116.252 115.700 0.152 0.000 2.671 131 S HA 0.124 4.595 4.470 0.000 0.000 0.220 131 S C 1.384 176.149 174.600 0.275 0.000 0.951 131 S CA 1.040 59.374 58.200 0.223 0.000 0.932 131 S CB -0.052 63.371 63.200 0.372 0.000 0.777 131 S HN 0.811 nan 8.310 nan 0.000 0.508 132 N N 0.977 119.802 118.700 0.208 0.000 2.119 132 N HA -0.018 4.722 4.740 0.000 0.000 0.190 132 N C 0.117 175.784 175.510 0.262 0.000 1.068 132 N CA 0.736 53.926 53.050 0.233 0.000 0.872 132 N CB 0.183 38.737 38.487 0.111 0.000 1.053 132 N HN 0.347 nan 8.380 nan 0.000 0.447 133 Q N -0.825 119.069 119.800 0.156 0.000 2.458 133 Q HA 0.242 4.583 4.340 0.000 0.000 0.282 133 Q C -1.257 174.841 176.000 0.164 0.000 1.106 133 Q CA -0.363 55.537 55.803 0.162 0.000 0.814 133 Q CB 2.033 30.848 28.738 0.129 0.000 1.425 133 Q HN 0.539 nan 8.270 nan 0.000 0.437 134 H N 0.636 119.765 119.070 0.098 0.000 2.803 134 H HA 0.131 4.687 4.556 0.000 0.000 0.219 134 H C -1.817 173.574 175.328 0.104 0.000 1.379 134 H CA -1.554 54.558 56.048 0.106 0.000 1.415 134 H CB 1.011 30.834 29.762 0.102 0.000 1.943 134 H HN 0.313 nan 8.280 nan 0.000 0.569 135 P HA -0.209 nan 4.420 nan 0.000 0.215 135 P C 1.710 179.100 177.300 0.150 0.000 1.153 135 P CA 1.974 65.180 63.100 0.178 0.000 0.853 135 P CB 0.076 31.870 31.700 0.158 0.000 0.788 136 T N -3.010 111.654 114.554 0.184 0.000 2.821 136 T HA -0.182 4.168 4.350 0.000 0.000 0.267 136 T C 2.097 176.782 174.700 -0.025 0.000 1.046 136 T CA 1.282 63.427 62.100 0.074 0.000 1.139 136 T CB -0.976 67.908 68.868 0.027 0.000 0.871 136 T HN 0.012 nan 8.240 nan 0.000 0.454 137 Q N 1.404 121.138 119.800 -0.110 0.000 2.050 137 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 137 Q C 2.408 178.386 176.000 -0.037 0.000 0.980 137 Q CA 2.340 58.008 55.803 -0.224 0.000 0.840 137 Q CB -1.233 27.136 28.738 -0.616 0.000 0.898 137 Q HN 0.549 nan 8.270 nan 0.000 0.424 138 T N 0.868 115.426 114.554 0.006 0.000 2.720 138 T HA -0.134 4.216 4.350 0.000 0.000 0.268 138 T C 1.662 176.409 174.700 0.078 0.000 1.037 138 T CA 1.494 63.623 62.100 0.049 0.000 1.144 138 T CB -0.283 68.626 68.868 0.068 0.000 0.864 138 T HN 0.243 nan 8.240 nan 0.000 0.444 139 L N 0.772 122.041 121.223 0.077 0.000 2.046 139 L HA -0.085 4.255 4.340 0.000 0.000 0.208 139 L C 2.427 179.368 176.870 0.119 0.000 1.077 139 L CA 1.127 56.026 54.840 0.099 0.000 0.747 139 L CB -0.730 41.379 42.059 0.082 0.000 0.896 139 L HN 0.332 nan 8.230 nan 0.000 0.432 140 L N -2.898 118.370 121.223 0.075 0.000 2.217 140 L HA -0.025 4.315 4.340 0.000 0.000 0.211 140 L C 1.788 178.781 176.870 0.205 0.000 1.107 140 L CA 1.485 56.393 54.840 0.113 0.000 0.783 140 L CB -0.819 41.252 42.059 0.021 0.000 0.919 140 L HN 0.016 nan 8.230 nan 0.000 0.442 141 D N 0.815 121.315 120.400 0.166 0.000 2.117 141 D HA -0.126 4.514 4.640 0.000 0.000 0.197 141 D C 2.295 178.697 176.300 0.169 0.000 0.987 141 D CA 1.821 55.941 54.000 0.199 0.000 0.829 141 D CB -0.252 40.648 40.800 0.167 0.000 0.961 141 D HN 0.429 nan 8.370 nan 0.000 0.460 142 L N -0.402 120.903 121.223 0.137 0.000 2.027 142 L HA -0.096 4.244 4.340 0.000 0.000 0.206 142 L C 2.344 179.284 176.870 0.117 0.000 1.074 142 L CA 0.693 55.584 54.840 0.085 0.000 0.745 142 L CB -0.530 41.572 42.059 0.070 0.000 0.898 142 L HN -0.045 nan 8.230 nan 0.000 0.433 143 F N 1.012 120.998 119.950 0.060 0.000 2.120 143 F HA -0.294 4.233 4.527 0.000 0.000 0.300 143 F C 2.402 178.258 175.800 0.094 0.000 1.095 143 F CA 2.188 60.233 58.000 0.075 0.000 1.249 143 F CB -0.377 38.686 39.000 0.105 0.000 0.995 143 F HN -0.030 nan 8.300 nan 0.000 0.480 144 T N 1.435 116.153 114.554 0.274 0.000 2.737 144 T HA -0.159 4.191 4.350 0.000 0.000 0.265 144 T C 2.105 176.849 174.700 0.073 0.000 1.038 144 T CA 1.886 64.129 62.100 0.238 0.000 1.144 144 T CB -0.457 68.619 68.868 0.347 0.000 0.866 144 T HN 0.279 nan 8.240 nan 0.000 0.434 145 I N 1.274 121.872 120.570 0.046 0.000 2.163 145 I HA -0.266 3.905 4.170 0.000 0.000 0.243 145 I C 2.859 178.904 176.117 -0.119 0.000 1.085 145 I CA 1.674 62.954 61.300 -0.034 0.000 1.347 145 I CB -0.491 37.483 38.000 -0.042 0.000 1.044 145 I HN 0.288 nan 8.210 nan 0.000 0.408 146 Q N 1.567 121.275 119.800 -0.154 0.000 2.096 146 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 146 Q C 2.047 177.909 176.000 -0.229 0.000 0.982 146 Q CA 2.264 57.947 55.803 -0.200 0.000 0.850 146 Q CB -0.359 28.258 28.738 -0.203 0.000 0.901 146 Q HN 0.535 nan 8.270 nan 0.000 0.422 147 E N -0.689 119.330 120.200 -0.302 0.000 2.110 147 E HA -0.189 4.161 4.350 0.000 0.000 0.193 147 E C 1.558 178.042 176.600 -0.193 0.000 0.988 147 E CA 1.863 58.086 56.400 -0.296 0.000 0.804 147 E CB -0.111 29.373 29.700 -0.359 0.000 0.745 147 E HN 0.665 nan 8.360 nan 0.000 0.458 148 T N -2.401 112.036 114.554 -0.196 0.000 3.051 148 T HA 0.073 4.423 4.350 0.000 0.000 0.255 148 T C 1.586 176.152 174.700 -0.224 0.000 1.085 148 T CA 0.017 61.950 62.100 -0.279 0.000 1.109 148 T CB 0.379 68.975 68.868 -0.453 0.000 0.921 148 T HN 0.021 nan 8.240 nan 0.000 0.488 149 Q N 0.511 120.206 119.800 -0.175 0.000 2.317 149 Q HA 0.330 4.671 4.340 0.000 0.000 0.220 149 Q C 1.856 177.779 176.000 -0.129 0.000 0.873 149 Q CA 0.701 56.417 55.803 -0.143 0.000 0.936 149 Q CB 0.423 29.083 28.738 -0.130 0.000 1.105 149 Q HN 0.705 nan 8.270 nan 0.000 0.520 150 G N 2.759 111.477 108.800 -0.138 0.000 2.196 150 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 150 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 150 G C 0.267 175.101 174.900 -0.110 0.000 0.975 150 G CA 1.040 46.069 45.100 -0.118 0.000 0.648 150 G HN 0.450 nan 8.290 nan 0.000 0.538 151 R N -2.039 118.382 120.500 -0.130 0.000 2.712 151 R HA 0.696 5.036 4.340 0.000 0.000 0.272 151 R C -0.193 175.983 176.300 -0.207 0.000 1.032 151 R CA -0.994 55.024 56.100 -0.136 0.000 0.874 151 R CB 0.191 30.430 30.300 -0.102 0.000 1.256 151 R HN 0.169 nan 8.270 nan 0.000 0.468 152 L N -0.152 120.898 121.223 -0.288 0.000 2.858 152 L HA 0.376 4.716 4.340 0.000 0.000 0.251 152 L C -0.450 176.160 176.870 -0.433 0.000 1.149 152 L CA -0.086 54.435 54.840 -0.531 0.000 0.955 152 L CB 0.502 41.867 42.059 -1.158 0.000 1.289 152 L HN 0.575 nan 8.230 nan 0.000 0.542 153 D N -0.076 120.210 120.400 -0.190 0.000 2.392 153 D HA 0.235 4.875 4.640 0.000 0.000 0.246 153 D C -0.090 176.138 176.300 -0.119 0.000 1.013 153 D CA -0.536 53.423 54.000 -0.069 0.000 0.993 153 D CB 1.184 42.008 40.800 0.041 0.000 1.219 153 D HN -0.092 nan 8.370 nan 0.000 0.538 154 N N 0.432 119.055 118.700 -0.128 0.000 2.714 154 N HA -0.190 4.550 4.740 0.000 0.000 0.252 154 N C -0.820 174.539 175.510 -0.252 0.000 1.014 154 N CA 0.679 53.622 53.050 -0.178 0.000 0.735 154 N CB -1.045 37.377 38.487 -0.107 0.000 0.924 154 N HN 0.391 nan 8.380 nan 0.000 0.540 155 L N -0.014 121.010 121.223 -0.332 0.000 2.319 155 L HA 0.425 4.765 4.340 0.000 0.000 0.267 155 L C 0.274 176.814 176.870 -0.551 0.000 1.011 155 L CA -0.813 53.824 54.840 -0.339 0.000 0.818 155 L CB 1.401 43.313 42.059 -0.245 0.000 1.316 155 L HN 0.108 nan 8.230 nan 0.000 0.432 156 H N 0.615 119.601 119.070 -0.140 0.000 2.541 156 H HA 0.501 5.057 4.556 0.000 0.000 0.316 156 H C -0.980 174.314 175.328 -0.058 0.000 1.043 156 H CA -0.364 55.630 56.048 -0.091 0.000 1.232 156 H CB 1.400 31.215 29.762 0.088 0.000 1.406 156 H HN 0.116 nan 8.280 nan 0.000 0.469 157 V N 2.693 122.554 119.914 -0.088 0.000 2.444 157 V HA 0.623 4.743 4.120 0.000 0.000 0.294 157 V C -0.118 176.089 176.094 0.190 0.000 1.022 157 V CA -0.870 61.430 62.300 0.001 0.000 0.850 157 V CB 1.535 33.261 31.823 -0.162 0.000 0.992 157 V HN 0.891 nan 8.190 nan 0.000 0.426 158 A N 6.171 129.150 122.820 0.266 0.000 2.317 158 A HA 0.940 5.261 4.320 0.000 0.000 0.327 158 A C -0.544 177.220 177.584 0.300 0.000 1.178 158 A CA -0.552 51.665 52.037 0.300 0.000 0.817 158 A CB 1.006 20.113 19.000 0.177 0.000 1.189 158 A HN 0.825 nan 8.150 nan 0.000 0.489 159 M N 2.703 122.522 119.600 0.364 0.000 2.253 159 M HA 0.487 4.967 4.480 0.000 0.000 0.314 159 M C -1.218 175.220 176.300 0.229 0.000 1.019 159 M CA -0.402 55.106 55.300 0.347 0.000 0.932 159 M CB 2.114 34.950 32.600 0.394 0.000 1.606 159 M HN 0.403 nan 8.290 nan 0.000 0.430 160 V N 2.137 122.129 119.914 0.130 0.000 2.735 160 V HA 0.998 5.119 4.120 0.000 0.000 0.310 160 V C 0.376 176.494 176.094 0.041 0.000 1.061 160 V CA -0.067 62.246 62.300 0.022 0.000 0.913 160 V CB 1.444 33.256 31.823 -0.018 0.000 1.005 160 V HN 1.106 nan 8.190 nan 0.000 0.428 161 G N 3.265 112.107 108.800 0.071 0.000 2.456 161 G HA2 -0.118 3.842 3.960 0.000 0.000 0.204 161 G HA3 -0.118 3.842 3.960 0.000 0.000 0.204 161 G C -0.750 174.219 174.900 0.114 0.000 1.193 161 G CA 0.080 45.261 45.100 0.135 0.000 1.220 161 G HN 0.785 nan 8.290 nan 0.000 0.565 162 D N 2.011 122.465 120.400 0.090 0.000 2.468 162 D HA 0.482 5.122 4.640 0.000 0.000 0.218 162 D C 1.829 178.147 176.300 0.029 0.000 1.155 162 D CA -0.273 53.778 54.000 0.085 0.000 0.924 162 D CB -0.027 40.861 40.800 0.146 0.000 1.029 162 D HN 0.390 nan 8.370 nan 0.000 0.515 163 L N 2.613 123.822 121.223 -0.023 0.000 2.341 163 L HA 0.024 4.364 4.340 0.000 0.000 0.214 163 L C 2.343 179.196 176.870 -0.028 0.000 1.115 163 L CA 0.286 55.078 54.840 -0.080 0.000 0.820 163 L CB -0.131 41.812 42.059 -0.194 0.000 0.944 163 L HN 0.288 nan 8.230 nan 0.000 0.452 164 K N 0.594 120.924 120.400 -0.117 0.000 1.973 164 K HA -0.174 4.146 4.320 0.000 0.000 0.210 164 K C 1.910 178.431 176.600 -0.131 0.000 1.045 164 K CA 1.734 57.871 56.287 -0.251 0.000 0.937 164 K CB -0.129 32.025 32.500 -0.576 0.000 0.721 164 K HN 0.115 nan 8.250 nan 0.000 0.438 165 Y N 0.062 120.432 120.300 0.117 0.000 2.511 165 Y HA 0.204 4.754 4.550 0.000 0.000 0.279 165 Y C 1.094 176.994 175.900 0.001 0.000 1.157 165 Y CA 0.179 58.341 58.100 0.103 0.000 1.300 165 Y CB -0.038 38.463 38.460 0.069 0.000 1.052 165 Y HN 0.079 nan 8.280 nan 0.000 0.529 166 G N 1.576 110.365 108.800 -0.018 0.000 2.778 166 G HA2 0.104 4.064 3.960 0.000 0.000 0.287 166 G HA3 0.104 4.064 3.960 0.000 0.000 0.287 166 G C 1.050 175.594 174.900 -0.594 0.000 0.747 166 G CA -0.512 44.480 45.100 -0.180 0.000 1.961 166 G HN 0.536 nan 8.290 nan 0.000 0.539 167 R N 1.031 121.345 120.500 -0.310 0.000 2.139 167 R HA -0.198 4.142 4.340 0.000 0.000 0.243 167 R C 2.306 178.548 176.300 -0.098 0.000 1.145 167 R CA 1.984 57.954 56.100 -0.217 0.000 0.976 167 R CB -1.250 29.085 30.300 0.058 0.000 0.866 167 R HN 0.452 nan 8.270 nan 0.000 0.449 168 T N 0.329 114.892 114.554 0.014 0.000 2.665 168 T HA -0.170 4.180 4.350 0.000 0.000 0.268 168 T C 2.144 176.824 174.700 -0.032 0.000 1.035 168 T CA 1.769 63.916 62.100 0.079 0.000 1.151 168 T CB -0.808 68.174 68.868 0.191 0.000 0.862 168 T HN 0.311 nan 8.240 nan 0.000 0.438 169 V N -0.321 119.521 119.914 -0.120 0.000 2.871 169 V HA -0.006 4.114 4.120 0.000 0.000 0.256 169 V C 2.289 178.332 176.094 -0.084 0.000 1.082 169 V CA 1.313 63.526 62.300 -0.146 0.000 1.105 169 V CB -1.439 30.316 31.823 -0.112 0.000 0.713 169 V HN 0.646 nan 8.190 nan 0.000 0.473 170 H N 1.087 120.109 119.070 -0.080 0.000 2.326 170 H HA -0.064 4.492 4.556 0.001 0.000 0.301 170 H C 2.635 177.942 175.328 -0.036 0.000 1.081 170 H CA 1.456 57.451 56.048 -0.088 0.000 1.334 170 H CB -0.069 29.709 29.762 0.027 0.000 1.385 170 H HN 0.463 nan 8.280 nan 0.000 0.504 171 S N 0.733 116.508 115.700 0.126 0.000 2.383 171 S HA -0.105 4.365 4.470 0.000 0.000 0.227 171 S C 2.073 176.705 174.600 0.053 0.000 1.026 171 S CA 0.720 58.980 58.200 0.101 0.000 0.981 171 S CB -0.158 63.116 63.200 0.124 0.000 0.818 171 S HN 0.156 nan 8.310 nan 0.000 0.472 172 L N 1.801 123.017 121.223 -0.011 0.000 2.072 172 L HA -0.038 4.303 4.340 0.000 0.000 0.205 172 L C 2.226 179.106 176.870 0.016 0.000 1.079 172 L CA 1.782 56.594 54.840 -0.046 0.000 0.752 172 L CB -1.273 40.642 42.059 -0.239 0.000 0.906 172 L HN 0.202 nan 8.230 nan 0.000 0.436 173 T N -0.899 113.629 114.554 -0.042 0.000 2.737 173 T HA -0.213 4.138 4.350 0.000 0.000 0.265 173 T C 1.810 176.496 174.700 -0.023 0.000 1.038 173 T CA 1.679 63.709 62.100 -0.118 0.000 1.144 173 T CB -0.235 68.406 68.868 -0.378 0.000 0.866 173 T HN 0.426 nan 8.240 nan 0.000 0.434 174 Q N 0.655 120.448 119.800 -0.012 0.000 2.112 174 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 174 Q C 2.702 178.764 176.000 0.104 0.000 0.987 174 Q CA 1.549 57.374 55.803 0.038 0.000 0.858 174 Q CB -0.356 28.415 28.738 0.055 0.000 0.905 174 Q HN 0.575 nan 8.270 nan 0.000 0.420 175 A N 0.732 123.632 122.820 0.132 0.000 1.873 175 A HA -0.136 4.185 4.320 0.000 0.000 0.215 175 A C 2.045 179.824 177.584 0.324 0.000 1.186 175 A CA 1.012 53.170 52.037 0.200 0.000 0.616 175 A CB -0.683 18.428 19.000 0.185 0.000 0.823 175 A HN 0.298 nan 8.150 nan 0.000 0.442 176 L N -0.635 120.770 121.223 0.303 0.000 2.191 176 L HA -0.181 4.159 4.340 0.000 0.000 0.212 176 L C 2.857 179.987 176.870 0.433 0.000 1.103 176 L CA 0.838 55.897 54.840 0.364 0.000 0.769 176 L CB -0.384 41.886 42.059 0.352 0.000 0.908 176 L HN 0.454 nan 8.230 nan 0.000 0.438 177 A N -0.359 122.678 122.820 0.361 0.000 2.168 177 A HA -0.134 4.186 4.320 0.000 0.000 0.215 177 A C 2.130 179.825 177.584 0.184 0.000 1.152 177 A CA 0.979 53.185 52.037 0.282 0.000 0.716 177 A CB -0.244 18.857 19.000 0.169 0.000 0.794 177 A HN 0.335 nan 8.150 nan 0.000 0.465 178 K N -1.310 119.193 120.400 0.173 0.000 2.418 178 K HA 0.151 4.471 4.320 0.000 0.000 0.195 178 K C -0.414 176.060 176.600 -0.210 0.000 1.035 178 K CA 0.155 56.417 56.287 -0.042 0.000 1.003 178 K CB 0.031 32.449 32.500 -0.137 0.000 0.793 178 K HN 0.524 nan 8.250 nan 0.000 0.494 179 F N 1.038 121.013 119.950 0.043 0.000 2.403 179 F HA 0.187 4.715 4.527 0.001 0.000 0.326 179 F C 0.738 176.542 175.800 0.007 0.000 1.099 179 F CA -1.006 57.004 58.000 0.016 0.000 1.036 179 F CB 0.671 39.671 39.000 -0.000 0.000 1.336 179 F HN -0.169 nan 8.300 nan 0.000 0.497 180 D N -0.366 120.151 120.400 0.194 0.000 2.185 180 D HA 0.356 4.996 4.640 0.000 0.000 0.247 180 D C 0.651 176.969 176.300 0.029 0.000 1.027 180 D CA 0.311 54.360 54.000 0.081 0.000 0.861 180 D CB 1.687 42.518 40.800 0.051 0.000 1.202 180 D HN 0.788 nan 8.370 nan 0.000 0.453 181 G N 2.140 110.935 108.800 -0.008 0.000 2.155 181 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 181 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 181 G C 0.175 174.977 174.900 -0.164 0.000 0.983 181 G CA -0.044 45.013 45.100 -0.070 0.000 0.676 181 G HN 0.587 nan 8.290 nan 0.000 0.528 182 N N -0.350 118.251 118.700 -0.166 0.000 2.508 182 N HA 0.514 5.255 4.740 0.000 0.000 0.264 182 N C 0.240 175.481 175.510 -0.447 0.000 1.216 182 N CA -0.145 52.682 53.050 -0.371 0.000 0.943 182 N CB 0.449 38.677 38.487 -0.432 0.000 1.113 182 N HN 0.354 nan 8.380 nan 0.000 0.447 183 R N 2.020 122.125 120.500 -0.659 0.000 2.513 183 R HA 0.418 4.759 4.340 0.000 0.000 0.301 183 R C -2.003 173.830 176.300 -0.778 0.000 0.968 183 R CA -0.431 55.334 56.100 -0.559 0.000 0.872 183 R CB 0.333 30.376 30.300 -0.428 0.000 1.177 183 R HN 0.352 nan 8.270 nan 0.000 0.444 184 F N 3.966 123.631 119.950 -0.475 0.000 2.492 184 F HA 0.498 5.026 4.527 0.000 0.000 0.327 184 F C -0.665 174.605 175.800 -0.884 0.000 1.079 184 F CA -0.447 57.194 58.000 -0.598 0.000 0.967 184 F CB 1.564 40.233 39.000 -0.553 0.000 1.169 184 F HN 0.388 nan 8.300 nan 0.000 0.472 185 Y N 2.259 122.434 120.300 -0.209 0.000 2.338 185 Y HA 0.513 5.063 4.550 0.000 0.000 0.333 185 Y C -1.167 174.697 175.900 -0.060 0.000 0.968 185 Y CA -1.237 56.780 58.100 -0.139 0.000 1.123 185 Y CB 1.004 39.392 38.460 -0.120 0.000 1.165 185 Y HN 0.272 nan 8.280 nan 0.000 0.452 186 F N 4.425 124.598 119.950 0.371 0.000 2.388 186 F HA 0.554 5.081 4.527 0.000 0.000 0.358 186 F C -0.279 175.578 175.800 0.096 0.000 1.122 186 F CA -1.878 56.227 58.000 0.175 0.000 1.056 186 F CB 0.876 39.933 39.000 0.095 0.000 1.155 186 F HN 0.294 nan 8.300 nan 0.000 0.461 187 I N 3.668 124.325 120.570 0.144 0.000 2.420 187 I HA 0.730 4.900 4.170 0.000 0.000 0.282 187 I C -0.332 175.559 176.117 -0.377 0.000 1.019 187 I CA -0.332 60.832 61.300 -0.227 0.000 1.130 187 I CB 1.053 38.803 38.000 -0.418 0.000 1.262 187 I HN 0.673 nan 8.210 nan 0.000 0.454 188 A N 6.823 129.539 122.820 -0.174 0.000 2.605 188 A HA 0.807 5.127 4.320 0.000 0.000 0.294 188 A C -2.950 174.815 177.584 0.302 0.000 1.062 188 A CA -1.268 50.841 52.037 0.120 0.000 0.682 188 A CB 1.175 20.212 19.000 0.060 0.000 1.278 188 A HN 0.329 nan 8.150 nan 0.000 0.410 189 P HA 0.120 nan 4.420 nan 0.000 0.267 189 P C -0.143 177.230 177.300 0.121 0.000 1.201 189 P CA 0.343 63.573 63.100 0.216 0.000 0.775 189 P CB 0.437 32.209 31.700 0.120 0.000 0.854 190 D N 1.303 121.755 120.400 0.087 0.000 2.149 190 D HA -0.158 4.483 4.640 0.000 0.000 0.198 190 D C 1.958 178.268 176.300 0.017 0.000 0.990 190 D CA 1.991 56.021 54.000 0.050 0.000 0.839 190 D CB -0.561 40.263 40.800 0.040 0.000 0.948 190 D HN 0.408 nan 8.370 nan 0.000 0.460 191 A N -0.003 122.825 122.820 0.013 0.000 2.015 191 A HA -0.011 4.309 4.320 0.000 0.000 0.219 191 A C 1.491 179.054 177.584 -0.036 0.000 1.163 191 A CA 0.774 52.808 52.037 -0.005 0.000 0.646 191 A CB -0.276 18.726 19.000 0.003 0.000 0.806 191 A HN 0.262 nan 8.150 nan 0.000 0.448 192 L N -0.278 120.931 121.223 -0.022 0.000 3.154 192 L HA 0.406 4.746 4.340 0.000 0.000 0.266 192 L C 0.725 177.546 176.870 -0.082 0.000 1.300 192 L CA -0.501 54.297 54.840 -0.070 0.000 1.028 192 L CB -0.146 41.922 42.059 0.015 0.000 1.412 192 L HN 0.286 nan 8.230 nan 0.000 0.564 193 A N 0.528 123.293 122.820 -0.092 0.000 2.386 193 A HA 0.323 4.643 4.320 0.000 0.000 0.246 193 A C 0.180 177.628 177.584 -0.225 0.000 1.089 193 A CA -0.333 51.635 52.037 -0.116 0.000 0.790 193 A CB 0.296 19.241 19.000 -0.091 0.000 1.042 193 A HN 0.338 nan 8.150 nan 0.000 0.497 194 M N 1.674 121.071 119.600 -0.338 0.000 2.248 194 M HA 0.288 4.768 4.480 0.000 0.000 0.345 194 M C -2.177 173.831 176.300 -0.486 0.000 1.243 194 M CA -1.498 53.484 55.300 -0.530 0.000 1.090 194 M CB 0.054 32.071 32.600 -0.972 0.000 1.683 194 M HN 0.331 nan 8.290 nan 0.000 0.450 195 P HA 0.106 nan 4.420 nan 0.000 0.275 195 P C -0.318 176.673 177.300 -0.515 0.000 1.228 195 P CA -0.218 62.591 63.100 -0.484 0.000 0.786 195 P CB 0.669 32.069 31.700 -0.499 0.000 0.927 196 Q N 2.995 122.621 119.800 -0.290 0.000 2.082 196 Q HA -0.257 4.083 4.340 0.000 0.000 0.211 196 Q C 1.958 177.832 176.000 -0.210 0.000 1.002 196 Q CA 2.336 58.014 55.803 -0.207 0.000 0.868 196 Q CB -1.586 27.107 28.738 -0.075 0.000 0.931 196 Q HN 0.657 nan 8.270 nan 0.000 0.414 197 Y N -1.242 118.946 120.300 -0.187 0.000 2.181 197 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 197 Y C 1.704 177.488 175.900 -0.193 0.000 1.179 197 Y CA 1.438 59.438 58.100 -0.166 0.000 1.179 197 Y CB -0.464 37.901 38.460 -0.158 0.000 0.973 197 Y HN 0.134 nan 8.280 nan 0.000 0.519 198 I N 0.582 120.673 120.570 -0.798 0.000 2.406 198 I HA -0.181 3.989 4.170 0.000 0.000 0.249 198 I C 2.412 178.241 176.117 -0.478 0.000 1.122 198 I CA 0.964 61.862 61.300 -0.670 0.000 1.431 198 I CB -0.814 36.663 38.000 -0.870 0.000 1.087 198 I HN 0.418 nan 8.210 nan 0.000 0.424 199 L N 0.350 121.262 121.223 -0.520 0.000 2.005 199 L HA -0.213 4.127 4.340 0.000 0.000 0.207 199 L C 2.267 179.031 176.870 -0.176 0.000 1.072 199 L CA 1.351 55.864 54.840 -0.544 0.000 0.744 199 L CB -0.837 40.849 42.059 -0.622 0.000 0.895 199 L HN 0.182 nan 8.230 nan 0.000 0.433 200 D N -0.054 120.291 120.400 -0.091 0.000 2.133 200 D HA -0.254 4.386 4.640 0.000 0.000 0.195 200 D C 2.140 178.453 176.300 0.023 0.000 0.997 200 D CA 1.322 55.330 54.000 0.013 0.000 0.840 200 D CB -0.208 40.601 40.800 0.016 0.000 0.947 200 D HN 0.229 nan 8.370 nan 0.000 0.452 201 M N 0.442 120.028 119.600 -0.023 0.000 2.117 201 M HA -0.142 4.339 4.480 0.000 0.000 0.262 201 M C 2.089 178.404 176.300 0.025 0.000 1.065 201 M CA 1.142 56.440 55.300 -0.003 0.000 1.114 201 M CB -0.342 32.242 32.600 -0.027 0.000 1.361 201 M HN 0.018 nan 8.290 nan 0.000 0.408 202 L N -0.071 121.159 121.223 0.010 0.000 2.017 202 L HA -0.254 4.086 4.340 0.000 0.000 0.208 202 L C 2.121 179.111 176.870 0.201 0.000 1.073 202 L CA 1.336 56.247 54.840 0.117 0.000 0.745 202 L CB -1.099 41.047 42.059 0.143 0.000 0.894 202 L HN 0.237 nan 8.230 nan 0.000 0.432 203 D N 0.424 120.966 120.400 0.237 0.000 2.103 203 D HA -0.216 4.424 4.640 0.000 0.000 0.190 203 D C 2.072 178.443 176.300 0.117 0.000 0.997 203 D CA 1.399 55.524 54.000 0.209 0.000 0.833 203 D CB -0.229 40.703 40.800 0.219 0.000 0.961 203 D HN 0.331 nan 8.370 nan 0.000 0.447 204 E N 0.200 120.452 120.200 0.088 0.000 2.171 204 E HA -0.165 4.186 4.350 0.000 0.000 0.197 204 E C 1.638 178.272 176.600 0.056 0.000 0.997 204 E CA 0.881 57.316 56.400 0.059 0.000 0.810 204 E CB 0.047 29.773 29.700 0.045 0.000 0.738 204 E HN 0.240 nan 8.360 nan 0.000 0.467 205 K N -0.480 119.961 120.400 0.069 0.000 2.444 205 K HA 0.059 4.379 4.320 0.000 0.000 0.193 205 K C 0.728 177.369 176.600 0.069 0.000 1.024 205 K CA 0.568 56.894 56.287 0.065 0.000 1.077 205 K CB 0.738 33.285 32.500 0.077 0.000 0.833 205 K HN 0.226 nan 8.250 nan 0.000 0.517 206 G N 2.598 111.444 108.800 0.076 0.000 2.295 206 G HA2 -0.255 3.706 3.960 0.000 0.000 0.287 206 G HA3 -0.255 3.706 3.960 0.000 0.000 0.287 206 G C -0.094 174.853 174.900 0.078 0.000 1.055 206 G CA 0.036 45.174 45.100 0.063 0.000 0.922 206 G HN 0.264 nan 8.290 nan 0.000 0.503 207 I N 0.611 121.262 120.570 0.134 0.000 2.377 207 I HA 0.585 4.755 4.170 0.000 0.000 0.293 207 I C 0.839 177.080 176.117 0.206 0.000 0.987 207 I CA -0.714 60.691 61.300 0.176 0.000 1.185 207 I CB 1.873 40.026 38.000 0.256 0.000 1.341 207 I HN 0.322 nan 8.210 nan 0.000 0.455 208 A N 8.407 131.291 122.820 0.106 0.000 2.409 208 A HA 0.479 4.799 4.320 0.000 0.000 0.267 208 A C -0.787 176.857 177.584 0.100 0.000 1.127 208 A CA -0.272 51.771 52.037 0.009 0.000 0.795 208 A CB 0.170 19.124 19.000 -0.075 0.000 1.061 208 A HN 0.825 nan 8.150 nan 0.000 0.502 209 W N 1.478 122.743 121.300 -0.058 0.000 3.127 209 W HA 0.702 5.362 4.660 0.000 0.000 0.330 209 W C -0.919 175.531 176.519 -0.115 0.000 1.187 209 W CA -0.494 56.752 57.345 -0.166 0.000 1.198 209 W CB 1.063 30.445 29.460 -0.130 0.000 1.408 209 W HN 1.013 nan 8.180 nan 0.000 0.529 210 S N 1.778 117.564 115.700 0.145 0.000 2.556 210 S HA 0.679 5.149 4.470 0.000 0.000 0.271 210 S C -1.170 173.609 174.600 0.298 0.000 1.135 210 S CA -1.041 57.252 58.200 0.154 0.000 0.858 210 S CB 2.009 65.295 63.200 0.143 0.000 1.114 210 S HN 0.534 nan 8.310 nan 0.000 0.468 211 L N 3.104 124.412 121.223 0.141 0.000 2.326 211 L HA 0.504 4.844 4.340 0.000 0.000 0.278 211 L C -0.071 176.556 176.870 -0.405 0.000 1.092 211 L CA -0.375 54.520 54.840 0.093 0.000 0.810 211 L CB 0.400 42.547 42.059 0.146 0.000 1.153 211 L HN 0.691 nan 8.230 nan 0.000 0.439 212 H N 1.469 120.609 119.070 0.118 0.000 2.600 212 H HA 0.157 4.713 4.556 0.000 0.000 0.357 212 H C -0.003 175.335 175.328 0.017 0.000 1.106 212 H CA -0.558 55.521 56.048 0.051 0.000 1.193 212 H CB 2.392 32.164 29.762 0.016 0.000 1.594 212 H HN 0.505 nan 8.280 nan 0.000 0.526 213 S N 1.375 117.157 115.700 0.136 0.000 2.562 213 S HA 0.019 4.489 4.470 0.000 0.000 0.221 213 S C 0.497 175.261 174.600 0.274 0.000 0.975 213 S CA 0.521 58.833 58.200 0.187 0.000 0.918 213 S CB 0.084 63.372 63.200 0.148 0.000 0.772 213 S HN 0.751 nan 8.310 nan 0.000 0.531 214 S N -1.226 114.572 115.700 0.163 0.000 2.615 214 S HA 0.441 4.911 4.470 0.000 0.000 0.268 214 S C 0.399 175.025 174.600 0.043 0.000 1.146 214 S CA -0.802 57.512 58.200 0.190 0.000 0.818 214 S CB 0.096 63.403 63.200 0.178 0.000 1.111 214 S HN 0.054 nan 8.310 nan 0.000 0.465 215 I N 1.045 121.652 120.570 0.062 0.000 2.406 215 I HA -0.051 4.119 4.170 0.000 0.000 0.249 215 I C 2.346 178.431 176.117 -0.054 0.000 1.122 215 I CA 1.089 62.378 61.300 -0.018 0.000 1.431 215 I CB -0.477 37.539 38.000 0.027 0.000 1.087 215 I HN 0.707 nan 8.210 nan 0.000 0.424 216 E N 1.350 121.547 120.200 -0.005 0.000 2.070 216 E HA -0.289 4.061 4.350 0.000 0.000 0.197 216 E C 1.968 178.524 176.600 -0.072 0.000 1.004 216 E CA 1.734 58.121 56.400 -0.022 0.000 0.805 216 E CB -0.395 29.326 29.700 0.036 0.000 0.744 216 E HN 0.597 nan 8.360 nan 0.000 0.451 217 E N 0.762 120.928 120.200 -0.056 0.000 2.273 217 E HA -0.183 4.167 4.350 0.000 0.000 0.198 217 E C 1.605 178.064 176.600 -0.236 0.000 1.002 217 E CA 1.735 58.083 56.400 -0.087 0.000 0.828 217 E CB -0.035 29.667 29.700 0.003 0.000 0.747 217 E HN 0.364 nan 8.360 nan 0.000 0.491 218 V N -3.061 116.643 119.914 -0.350 0.000 3.477 218 V HA 0.185 4.305 4.120 0.000 0.000 0.297 218 V C 1.976 177.797 176.094 -0.455 0.000 1.433 218 V CA 0.347 62.284 62.300 -0.605 0.000 1.052 218 V CB 0.333 31.506 31.823 -1.083 0.000 0.895 218 V HN 0.066 nan 8.190 nan 0.000 0.438 219 M N 3.188 122.608 119.600 -0.299 0.000 2.088 219 M HA -0.087 4.393 4.480 0.000 0.000 0.256 219 M C 2.158 178.308 176.300 -0.250 0.000 1.071 219 M CA 2.895 58.045 55.300 -0.249 0.000 1.097 219 M CB -0.899 31.568 32.600 -0.223 0.000 1.315 219 M HN 0.457 nan 8.290 nan 0.000 0.406 220 A N -0.131 122.544 122.820 -0.241 0.000 2.032 220 A HA -0.199 4.121 4.320 0.000 0.000 0.221 220 A C 1.775 179.236 177.584 -0.205 0.000 1.165 220 A CA 1.979 53.891 52.037 -0.208 0.000 0.645 220 A CB -1.065 17.832 19.000 -0.171 0.000 0.807 220 A HN 0.815 nan 8.150 nan 0.000 0.453 221 E N 0.082 120.126 120.200 -0.261 0.000 2.501 221 E HA 0.256 4.606 4.350 0.000 0.000 0.201 221 E C 0.134 176.620 176.600 -0.191 0.000 1.016 221 E CA 0.105 56.339 56.400 -0.277 0.000 0.920 221 E CB -0.316 29.154 29.700 -0.385 0.000 1.023 221 E HN 0.426 nan 8.360 nan 0.000 0.474 222 V N -0.986 118.846 119.914 -0.138 0.000 2.567 222 V HA 0.222 4.342 4.120 0.000 0.000 0.289 222 V C 0.292 176.393 176.094 0.012 0.000 1.049 222 V CA -0.491 61.806 62.300 -0.005 0.000 0.969 222 V CB 1.837 33.646 31.823 -0.023 0.000 0.995 222 V HN -0.102 nan 8.190 nan 0.000 0.471 223 D N 2.614 123.053 120.400 0.065 0.000 2.262 223 D HA 0.240 4.880 4.640 0.000 0.000 0.212 223 D C 0.353 176.664 176.300 0.019 0.000 0.964 223 D CA 1.153 55.167 54.000 0.024 0.000 0.875 223 D CB 0.639 41.445 40.800 0.012 0.000 0.996 223 D HN 0.446 nan 8.370 nan 0.000 0.497 224 I N 1.856 122.454 120.570 0.047 0.000 2.478 224 I HA 0.203 4.373 4.170 0.000 0.000 0.287 224 I C -0.798 175.392 176.117 0.122 0.000 1.042 224 I CA -0.828 60.521 61.300 0.082 0.000 1.067 224 I CB 2.265 40.315 38.000 0.084 0.000 1.233 224 I HN -0.166 nan 8.210 nan 0.000 0.431 225 L N 8.371 129.670 121.223 0.127 0.000 2.277 225 L HA 0.391 4.731 4.340 0.000 0.000 0.284 225 L C -1.325 175.652 176.870 0.179 0.000 1.028 225 L CA -0.350 54.566 54.840 0.126 0.000 0.835 225 L CB 0.746 42.840 42.059 0.058 0.000 1.215 225 L HN 0.410 nan 8.230 nan 0.000 0.425 226 Y N 6.298 126.639 120.300 0.069 0.000 2.518 226 Y HA 0.505 5.056 4.550 0.001 0.000 0.344 226 Y C -0.290 175.598 175.900 -0.019 0.000 0.982 226 Y CA -0.728 57.399 58.100 0.045 0.000 1.234 226 Y CB 0.637 39.139 38.460 0.070 0.000 1.114 226 Y HN 0.492 nan 8.280 nan 0.000 0.515 227 M N 4.646 124.072 119.600 -0.290 0.000 2.274 227 M HA 0.337 4.817 4.480 0.000 0.000 0.344 227 M C 0.154 176.014 176.300 -0.733 0.000 1.161 227 M CA -0.265 54.839 55.300 -0.327 0.000 1.126 227 M CB 1.191 33.678 32.600 -0.188 0.000 1.522 227 M HN 0.658 nan 8.290 nan 0.000 0.461 228 T N -0.199 114.091 114.554 -0.440 0.000 2.916 228 T HA 0.655 5.005 4.350 0.000 0.000 0.292 228 T C -0.498 174.125 174.700 -0.128 0.000 1.055 228 T CA -1.103 60.757 62.100 -0.399 0.000 1.009 228 T CB 2.645 71.453 68.868 -0.100 0.000 1.118 228 T HN 0.765 nan 8.240 nan 0.000 0.497 229 R N 1.503 122.014 120.500 0.019 0.000 2.428 229 R HA 0.577 4.918 4.340 0.000 0.000 0.294 229 R C -0.718 175.647 176.300 0.109 0.000 1.000 229 R CA -0.667 55.521 56.100 0.147 0.000 0.960 229 R CB 1.035 31.459 30.300 0.207 0.000 1.076 229 R HN 0.608 nan 8.270 nan 0.000 0.475 230 V N 5.028 125.007 119.914 0.108 0.000 2.529 230 V HA -0.034 4.086 4.120 0.000 0.000 0.292 230 V C 0.484 176.642 176.094 0.107 0.000 1.028 230 V CA 0.251 62.619 62.300 0.114 0.000 1.074 230 V CB 1.322 33.206 31.823 0.100 0.000 0.958 230 V HN 0.754 nan 8.190 nan 0.000 0.481 231 Q N 4.770 124.649 119.800 0.132 0.000 3.159 231 Q HA 0.036 4.376 4.340 0.000 0.000 0.280 231 Q C 1.324 177.323 176.000 -0.002 0.000 1.403 231 Q CA -0.035 55.816 55.803 0.080 0.000 0.957 231 Q CB -0.169 28.637 28.738 0.113 0.000 1.729 231 Q HN 0.699 nan 8.270 nan 0.000 0.551 232 K N 2.087 122.498 120.400 0.020 0.000 2.052 232 K HA -0.240 4.080 4.320 0.000 0.000 0.215 232 K C 1.632 178.209 176.600 -0.039 0.000 1.053 232 K CA 1.980 58.269 56.287 0.003 0.000 0.934 232 K CB 0.281 32.796 32.500 0.024 0.000 0.717 232 K HN 0.365 nan 8.250 nan 0.000 0.450 233 E N 0.725 120.903 120.200 -0.036 0.000 2.409 233 E HA -0.201 4.149 4.350 0.000 0.000 0.198 233 E C 1.140 177.671 176.600 -0.114 0.000 1.024 233 E CA 1.111 57.481 56.400 -0.051 0.000 0.861 233 E CB -0.071 29.617 29.700 -0.020 0.000 0.788 233 E HN 0.488 nan 8.360 nan 0.000 0.521 234 R N -0.040 120.332 120.500 -0.214 0.000 2.335 234 R HA 0.274 4.614 4.340 0.000 0.000 0.210 234 R C 0.689 176.551 176.300 -0.729 0.000 0.892 234 R CA -0.492 55.355 56.100 -0.421 0.000 1.048 234 R CB 0.415 30.445 30.300 -0.450 0.000 1.067 234 R HN 0.048 nan 8.270 nan 0.000 0.524 235 L N 2.455 123.367 121.223 -0.518 0.000 2.461 235 L HA 0.041 4.381 4.340 0.000 0.000 0.272 235 L C 0.214 176.996 176.870 -0.145 0.000 1.197 235 L CA 0.531 55.164 54.840 -0.344 0.000 0.836 235 L CB 0.344 42.372 42.059 -0.052 0.000 1.105 235 L HN 0.079 nan 8.230 nan 0.000 0.477 236 D N 3.398 123.798 120.400 -0.000 0.000 2.302 236 D HA 0.170 4.810 4.640 0.000 0.000 0.248 236 D C -1.453 174.895 176.300 0.081 0.000 1.094 236 D CA -1.168 52.864 54.000 0.053 0.000 0.897 236 D CB 1.372 42.238 40.800 0.110 0.000 1.200 236 D HN 0.255 nan 8.370 nan 0.000 0.429 237 P HA -0.250 nan 4.420 nan 0.000 0.218 237 P C 1.167 178.589 177.300 0.203 0.000 1.154 237 P CA 1.410 64.576 63.100 0.110 0.000 0.872 237 P CB -0.213 31.526 31.700 0.065 0.000 0.790 238 S N -0.744 115.058 115.700 0.169 0.000 2.469 238 S HA -0.151 4.319 4.470 0.000 0.000 0.238 238 S C 1.461 176.154 174.600 0.154 0.000 0.998 238 S CA 0.985 59.305 58.200 0.199 0.000 0.957 238 S CB -1.042 62.232 63.200 0.122 0.000 0.764 238 S HN 0.301 nan 8.310 nan 0.000 0.514 239 E N 0.421 120.692 120.200 0.118 0.000 2.444 239 E HA 0.117 4.467 4.350 0.000 0.000 0.191 239 E C 0.989 177.557 176.600 -0.054 0.000 1.041 239 E CA -0.031 56.380 56.400 0.019 0.000 0.883 239 E CB -0.196 29.568 29.700 0.106 0.000 1.024 239 E HN 0.925 nan 8.360 nan 0.000 0.470 240 Y N -0.287 120.038 120.300 0.041 0.000 2.228 240 Y HA -0.260 4.290 4.550 0.000 0.000 0.285 240 Y C 2.127 178.044 175.900 0.029 0.000 1.178 240 Y CA 1.140 59.258 58.100 0.030 0.000 1.202 240 Y CB -0.667 37.806 38.460 0.020 0.000 0.974 240 Y HN 0.015 nan 8.280 nan 0.000 0.527 241 A N 1.197 123.442 122.820 -0.958 0.000 2.015 241 A HA -0.166 4.154 4.320 0.000 0.000 0.219 241 A C 1.877 179.340 177.584 -0.201 0.000 1.163 241 A CA 1.456 53.164 52.037 -0.549 0.000 0.646 241 A CB -0.693 17.935 19.000 -0.620 0.000 0.806 241 A HN 0.680 nan 8.150 nan 0.000 0.448 242 N N 0.152 118.763 118.700 -0.148 0.000 2.461 242 N HA -0.003 4.737 4.740 0.000 0.000 0.188 242 N C 1.432 176.945 175.510 0.006 0.000 1.134 242 N CA 0.667 53.690 53.050 -0.045 0.000 0.878 242 N CB 0.139 38.623 38.487 -0.004 0.000 0.972 242 N HN 0.286 nan 8.380 nan 0.000 0.456 243 V N 1.243 121.165 119.914 0.013 0.000 2.231 243 V HA -0.197 3.923 4.120 0.000 0.000 0.248 243 V C 1.430 177.547 176.094 0.037 0.000 1.054 243 V CA 1.450 63.776 62.300 0.044 0.000 1.015 243 V CB -0.299 31.563 31.823 0.066 0.000 0.638 243 V HN 0.295 nan 8.190 nan 0.000 0.444 244 K N 1.000 121.412 120.400 0.022 0.000 2.448 244 K HA 0.231 4.551 4.320 0.000 0.000 0.278 244 K C 0.133 176.733 176.600 -0.000 0.000 1.009 244 K CA 0.220 56.514 56.287 0.012 0.000 0.995 244 K CB 0.651 33.152 32.500 0.002 0.000 0.917 244 K HN 0.369 nan 8.250 nan 0.000 0.481 245 A N 3.780 126.607 122.820 0.011 0.000 2.548 245 A HA -0.062 4.259 4.320 0.000 0.000 0.247 245 A C 0.964 178.510 177.584 -0.062 0.000 1.067 245 A CA 0.264 52.310 52.037 0.015 0.000 0.757 245 A CB 0.321 19.347 19.000 0.043 0.000 0.996 245 A HN 0.981 nan 8.150 nan 0.000 0.504 246 Q N 1.267 120.987 119.800 -0.134 0.000 2.376 246 Q HA 0.145 4.485 4.340 0.000 0.000 0.206 246 Q C -1.027 174.488 176.000 -0.808 0.000 0.921 246 Q CA 0.662 56.178 55.803 -0.480 0.000 0.911 246 Q CB 0.197 28.567 28.738 -0.615 0.000 1.032 246 Q HN 0.752 nan 8.270 nan 0.000 0.510 247 F N 0.591 120.560 119.950 0.033 0.000 2.496 247 F HA 0.403 4.931 4.527 0.000 0.000 0.341 247 F C -0.790 175.026 175.800 0.027 0.000 1.134 247 F CA -1.036 56.984 58.000 0.033 0.000 0.968 247 F CB 1.613 40.639 39.000 0.043 0.000 1.205 247 F HN -0.332 nan 8.300 nan 0.000 0.436 248 V N 4.617 124.616 119.914 0.142 0.000 2.435 248 V HA 0.420 4.540 4.120 0.000 0.000 0.290 248 V C -0.504 175.647 176.094 0.094 0.000 1.030 248 V CA -0.782 61.574 62.300 0.093 0.000 0.881 248 V CB 1.866 33.717 31.823 0.048 0.000 0.983 248 V HN 0.569 nan 8.190 nan 0.000 0.445 249 L N 6.788 128.056 121.223 0.074 0.000 2.282 249 L HA 0.646 4.986 4.340 0.000 0.000 0.288 249 L C 0.027 176.931 176.870 0.056 0.000 1.033 249 L CA 0.286 55.163 54.840 0.063 0.000 0.807 249 L CB 0.717 42.807 42.059 0.051 0.000 1.209 249 L HN 0.634 nan 8.230 nan 0.000 0.423 250 R N 3.584 124.120 120.500 0.060 0.000 2.892 250 R HA 0.647 4.987 4.340 0.000 0.000 0.265 250 R C 0.811 177.153 176.300 0.071 0.000 1.025 250 R CA -0.361 55.776 56.100 0.063 0.000 0.982 250 R CB 1.354 31.688 30.300 0.057 0.000 1.185 250 R HN 0.750 nan 8.270 nan 0.000 0.484 251 A N 0.941 123.808 122.820 0.079 0.000 1.948 251 A HA -0.238 4.082 4.320 0.000 0.000 0.220 251 A C 2.067 179.704 177.584 0.088 0.000 1.177 251 A CA 2.410 54.501 52.037 0.089 0.000 0.636 251 A CB -0.777 18.277 19.000 0.090 0.000 0.815 251 A HN 0.831 nan 8.150 nan 0.000 0.449 252 S N -0.056 115.696 115.700 0.087 0.000 2.419 252 S HA -0.193 4.277 4.470 0.000 0.000 0.233 252 S C 1.360 176.067 174.600 0.179 0.000 1.016 252 S CA 1.360 59.626 58.200 0.111 0.000 0.974 252 S CB -0.548 62.695 63.200 0.072 0.000 0.786 252 S HN 0.566 nan 8.310 nan 0.000 0.492 253 D N 1.959 122.427 120.400 0.113 0.000 2.221 253 D HA -0.024 4.616 4.640 0.000 0.000 0.204 253 D C 1.711 177.993 176.300 -0.030 0.000 0.982 253 D CA 1.008 55.054 54.000 0.077 0.000 0.857 253 D CB -0.204 40.616 40.800 0.033 0.000 0.934 253 D HN 0.491 nan 8.370 nan 0.000 0.475 254 L N 1.163 122.368 121.223 -0.029 0.000 2.552 254 L HA -0.044 4.296 4.340 0.000 0.000 0.227 254 L C 2.409 179.189 176.870 -0.151 0.000 1.146 254 L CA 0.174 54.925 54.840 -0.148 0.000 0.858 254 L CB -0.810 41.184 42.059 -0.108 0.000 0.969 254 L HN 0.182 nan 8.230 nan 0.000 0.451 255 H N 1.769 120.822 119.070 -0.029 0.000 2.362 255 H HA -0.208 4.348 4.556 0.000 0.000 0.294 255 H C 0.823 176.136 175.328 -0.025 0.000 1.113 255 H CA 1.901 57.941 56.048 -0.012 0.000 1.253 255 H CB -0.570 29.188 29.762 -0.006 0.000 1.363 255 H HN 0.528 nan 8.280 nan 0.000 0.494 256 N N 1.283 119.497 118.700 -0.811 0.000 2.453 256 N HA 0.330 5.071 4.740 0.000 0.000 0.270 256 N C -0.326 174.997 175.510 -0.311 0.000 1.195 256 N CA 0.166 52.952 53.050 -0.440 0.000 0.902 256 N CB 0.289 38.499 38.487 -0.461 0.000 1.186 256 N HN 0.493 nan 8.380 nan 0.000 0.510 257 A N 0.787 123.437 122.820 -0.283 0.000 2.302 257 A HA 0.422 4.742 4.320 0.000 0.000 0.285 257 A C 0.223 177.723 177.584 -0.141 0.000 1.105 257 A CA -0.618 51.252 52.037 -0.279 0.000 0.816 257 A CB 0.838 19.529 19.000 -0.515 0.000 1.067 257 A HN 0.316 nan 8.150 nan 0.000 0.489 258 K N 1.026 121.366 120.400 -0.101 0.000 2.414 258 K HA 0.273 4.593 4.320 0.000 0.000 0.272 258 K C 1.363 178.014 176.600 0.086 0.000 0.993 258 K CA 0.379 56.652 56.287 -0.022 0.000 0.964 258 K CB 0.560 33.039 32.500 -0.034 0.000 0.925 258 K HN 0.730 nan 8.250 nan 0.000 0.487 259 A N 3.000 125.857 122.820 0.061 0.000 1.917 259 A HA -0.287 4.033 4.320 0.000 0.000 0.219 259 A C 1.765 179.362 177.584 0.022 0.000 1.182 259 A CA 2.368 54.440 52.037 0.058 0.000 0.633 259 A CB -0.921 18.075 19.000 -0.005 0.000 0.819 259 A HN 0.996 nan 8.150 nan 0.000 0.448 260 N N -1.749 116.947 118.700 -0.006 0.000 2.463 260 N HA 0.043 4.783 4.740 0.000 0.000 0.181 260 N C 0.897 176.387 175.510 -0.033 0.000 1.078 260 N CA 0.305 53.320 53.050 -0.058 0.000 0.902 260 N CB -0.174 38.274 38.487 -0.065 0.000 0.970 260 N HN 0.404 nan 8.380 nan 0.000 0.451 261 M N 1.437 121.071 119.600 0.056 0.000 2.250 261 M HA 0.091 4.571 4.480 0.000 0.000 0.337 261 M C -0.825 175.558 176.300 0.138 0.000 1.161 261 M CA 0.705 56.044 55.300 0.065 0.000 1.088 261 M CB 0.489 33.087 32.600 -0.004 0.000 1.639 261 M HN 0.062 nan 8.290 nan 0.000 0.447 262 K N 3.781 124.214 120.400 0.055 0.000 2.371 262 K HA 0.542 4.862 4.320 0.000 0.000 0.251 262 K C -1.510 175.181 176.600 0.152 0.000 0.934 262 K CA -0.689 55.641 56.287 0.073 0.000 0.798 262 K CB 2.208 34.658 32.500 -0.083 0.000 1.204 262 K HN 0.551 nan 8.250 nan 0.000 0.427 263 V N 4.422 124.479 119.914 0.238 0.000 2.383 263 V HA 0.420 4.540 4.120 0.000 0.000 0.275 263 V C 0.111 176.410 176.094 0.341 0.000 1.036 263 V CA -0.701 61.756 62.300 0.262 0.000 0.889 263 V CB 0.811 32.825 31.823 0.319 0.000 0.985 263 V HN 0.463 nan 8.190 nan 0.000 0.459 264 L N 4.624 125.983 121.223 0.227 0.000 2.330 264 L HA 0.727 5.067 4.340 0.000 0.000 0.271 264 L C -0.632 176.174 176.870 -0.107 0.000 1.013 264 L CA -0.750 54.187 54.840 0.162 0.000 0.816 264 L CB 2.016 44.198 42.059 0.204 0.000 1.287 264 L HN 0.604 nan 8.230 nan 0.000 0.435 265 H N 2.591 121.516 119.070 -0.242 0.000 3.128 265 H HA 0.198 4.754 4.556 0.001 0.000 0.336 265 H C -2.488 172.687 175.328 -0.255 0.000 1.026 265 H CA -1.336 54.472 56.048 -0.400 0.000 1.376 265 H CB 2.861 32.380 29.762 -0.405 0.000 1.882 265 H HN 0.208 nan 8.280 nan 0.000 0.479 266 P HA -0.048 nan 4.420 nan 0.000 0.219 266 P C 0.041 177.459 177.300 0.197 0.000 1.146 266 P CA 0.616 63.777 63.100 0.103 0.000 0.808 266 P CB 0.854 32.606 31.700 0.087 0.000 0.779 267 L N -3.298 118.161 121.223 0.393 0.000 0.584 267 L HA -0.106 4.234 4.340 0.000 0.000 0.356 267 L C -2.372 174.562 176.870 0.107 0.000 0.992 267 L CA -0.848 54.017 54.840 0.043 0.000 1.223 267 L CB -1.660 40.411 42.059 0.020 0.000 0.009 267 L HN 0.025 nan 8.230 nan 0.000 0.091 268 P HA 0.306 nan 4.420 nan 0.000 0.276 268 P C -1.375 175.815 177.300 -0.183 0.000 1.261 268 P CA -0.463 62.602 63.100 -0.058 0.000 0.800 268 P CB 0.724 32.422 31.700 -0.004 0.000 1.066 269 R N -0.342 119.951 120.500 -0.345 0.000 2.787 269 R HA 0.643 4.983 4.340 0.000 0.000 0.271 269 R C -0.061 176.174 176.300 -0.109 0.000 0.993 269 R CA -0.964 54.921 56.100 -0.358 0.000 0.993 269 R CB 0.588 30.518 30.300 -0.616 0.000 1.155 269 R HN 0.127 nan 8.270 nan 0.000 0.486 270 V N 0.210 120.110 119.914 -0.024 0.000 4.825 270 V HA -0.003 4.117 4.120 0.000 0.000 0.171 270 V C 0.874 176.963 176.094 -0.009 0.000 1.220 270 V CA 0.691 62.991 62.300 -0.000 0.000 1.426 270 V CB 0.185 32.026 31.823 0.030 0.000 1.936 270 V HN 1.044 nan 8.190 nan 0.000 0.388 271 D N -0.013 120.394 120.400 0.012 0.000 2.398 271 D HA -0.073 4.567 4.640 0.000 0.000 0.210 271 D C 1.542 177.853 176.300 0.018 0.000 1.094 271 D CA 0.433 54.438 54.000 0.010 0.000 0.839 271 D CB -0.337 40.472 40.800 0.015 0.000 0.963 271 D HN 0.652 nan 8.370 nan 0.000 0.506 272 E N 1.375 121.597 120.200 0.037 0.000 2.267 272 E HA -0.152 4.198 4.350 0.000 0.000 0.197 272 E C 0.547 177.168 176.600 0.035 0.000 0.998 272 E CA 0.566 57.003 56.400 0.062 0.000 0.830 272 E CB -0.052 29.710 29.700 0.104 0.000 0.751 272 E HN 0.395 nan 8.360 nan 0.000 0.491 273 I N 1.602 122.160 120.570 -0.021 0.000 2.448 273 I HA 0.337 4.507 4.170 0.000 0.000 0.281 273 I C -0.090 176.004 176.117 -0.039 0.000 1.027 273 I CA -0.897 60.363 61.300 -0.067 0.000 1.111 273 I CB 1.639 39.492 38.000 -0.245 0.000 1.236 273 I HN -0.018 nan 8.210 nan 0.000 0.452 274 A N 3.772 126.600 122.820 0.013 0.000 2.425 274 A HA 0.276 4.596 4.320 0.000 0.000 0.242 274 A C 1.529 179.147 177.584 0.057 0.000 1.077 274 A CA 0.211 52.267 52.037 0.032 0.000 0.781 274 A CB 0.294 19.319 19.000 0.041 0.000 1.020 274 A HN 0.860 nan 8.150 nan 0.000 0.494 275 T N -0.937 113.655 114.554 0.064 0.000 2.881 275 T HA -0.190 4.160 4.350 0.000 0.000 0.270 275 T C 0.952 175.718 174.700 0.109 0.000 1.068 275 T CA 1.656 63.813 62.100 0.096 0.000 1.131 275 T CB -0.611 68.308 68.868 0.085 0.000 0.871 275 T HN 0.787 nan 8.240 nan 0.000 0.479 276 D N 1.378 121.831 120.400 0.088 0.000 2.351 276 D HA -0.058 4.582 4.640 0.000 0.000 0.216 276 D C 1.830 178.196 176.300 0.111 0.000 0.968 276 D CA 0.330 54.383 54.000 0.088 0.000 0.899 276 D CB -0.798 40.045 40.800 0.071 0.000 0.907 276 D HN 0.431 nan 8.370 nan 0.000 0.514 277 V N 1.111 121.106 119.914 0.135 0.000 2.453 277 V HA -0.207 3.913 4.120 0.000 0.000 0.247 277 V C 1.737 177.953 176.094 0.204 0.000 1.048 277 V CA 1.823 64.229 62.300 0.176 0.000 1.049 277 V CB -0.528 31.415 31.823 0.200 0.000 0.672 277 V HN 0.067 nan 8.190 nan 0.000 0.457 278 D N 1.243 121.780 120.400 0.227 0.000 2.170 278 D HA -0.252 4.388 4.640 0.000 0.000 0.193 278 D C 2.060 178.418 176.300 0.097 0.000 1.004 278 D CA 1.921 56.031 54.000 0.183 0.000 0.860 278 D CB -0.339 40.607 40.800 0.243 0.000 0.931 278 D HN 0.642 nan 8.370 nan 0.000 0.448 279 K N 0.617 121.078 120.400 0.101 0.000 2.432 279 K HA -0.008 4.313 4.320 0.000 0.000 0.196 279 K C 0.902 177.545 176.600 0.073 0.000 1.038 279 K CA 0.491 56.823 56.287 0.075 0.000 0.986 279 K CB -0.351 32.190 32.500 0.068 0.000 0.782 279 K HN 0.196 nan 8.250 nan 0.000 0.485 280 T N -0.269 114.342 114.554 0.096 0.000 2.899 280 T HA 0.161 4.511 4.350 0.000 0.000 0.295 280 T C -1.676 173.068 174.700 0.074 0.000 1.033 280 T CA -1.744 60.418 62.100 0.103 0.000 1.084 280 T CB 1.082 70.057 68.868 0.179 0.000 0.979 280 T HN -0.133 nan 8.240 nan 0.000 0.532 281 P HA -0.054 nan 4.420 nan 0.000 0.222 281 P C 0.851 178.078 177.300 -0.122 0.000 1.147 281 P CA 1.231 64.275 63.100 -0.092 0.000 0.790 281 P CB -0.158 31.389 31.700 -0.255 0.000 0.780 282 H N -0.093 119.023 119.070 0.076 0.000 2.470 282 H HA 0.264 4.820 4.556 0.000 0.000 0.289 282 H C 1.005 176.420 175.328 0.145 0.000 1.033 282 H CA 0.328 56.418 56.048 0.071 0.000 1.331 282 H CB -0.439 29.354 29.762 0.051 0.000 1.414 282 H HN 0.066 nan 8.280 nan 0.000 0.545 283 A N 0.636 123.583 122.820 0.211 0.000 2.545 283 A HA -0.114 4.206 4.320 0.000 0.000 0.253 283 A C 0.167 177.746 177.584 -0.007 0.000 1.074 283 A CA 0.315 52.345 52.037 -0.012 0.000 0.760 283 A CB -0.328 18.536 19.000 -0.227 0.000 1.005 283 A HN 0.788 nan 8.150 nan 0.000 0.506 284 W N 3.693 124.775 121.300 -0.363 0.000 2.036 284 W HA 0.099 4.759 4.660 0.001 0.000 0.298 284 W C 0.138 176.534 176.519 -0.205 0.000 0.885 284 W CA -0.042 57.170 57.345 -0.222 0.000 1.488 284 W CB 0.305 29.743 29.460 -0.037 0.000 1.079 284 W HN 1.079 nan 8.180 nan 0.000 0.506 285 Y N -1.757 118.438 120.300 -0.175 0.000 2.293 285 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 285 Y C 1.661 177.368 175.900 -0.323 0.000 1.137 285 Y CA 0.914 58.837 58.100 -0.296 0.000 1.202 285 Y CB -1.550 36.676 38.460 -0.389 0.000 0.990 285 Y HN -0.226 nan 8.280 nan 0.000 0.537 286 F N 0.391 120.206 119.950 -0.226 0.000 2.335 286 F HA 0.010 4.537 4.527 0.000 0.000 0.296 286 F C 2.177 177.816 175.800 -0.268 0.000 1.091 286 F CA 0.337 58.222 58.000 -0.192 0.000 1.399 286 F CB -0.928 37.955 39.000 -0.195 0.000 1.067 286 F HN 0.007 nan 8.300 nan 0.000 0.520 287 Q N 0.269 119.842 119.800 -0.378 0.000 2.084 287 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 287 Q C 2.297 178.186 176.000 -0.185 0.000 0.978 287 Q CA 1.639 57.139 55.803 -0.504 0.000 0.844 287 Q CB -0.521 27.332 28.738 -1.474 0.000 0.898 287 Q HN 0.467 nan 8.270 nan 0.000 0.426 288 Q N -0.164 119.558 119.800 -0.130 0.000 2.045 288 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 288 Q C 1.948 177.995 176.000 0.078 0.000 0.991 288 Q CA 1.749 57.606 55.803 0.090 0.000 0.851 288 Q CB -0.263 28.560 28.738 0.141 0.000 0.911 288 Q HN 0.427 nan 8.270 nan 0.000 0.418 289 A N 0.403 123.259 122.820 0.059 0.000 1.908 289 A HA -0.153 4.168 4.320 0.000 0.000 0.218 289 A C 2.283 179.860 177.584 -0.012 0.000 1.181 289 A CA 1.781 53.848 52.037 0.050 0.000 0.627 289 A CB -1.386 17.680 19.000 0.109 0.000 0.818 289 A HN 0.636 nan 8.150 nan 0.000 0.445 290 G N -0.243 108.547 108.800 -0.017 0.000 2.450 290 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 290 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 290 G C 1.322 176.146 174.900 -0.127 0.000 1.130 290 G CA 1.057 46.114 45.100 -0.072 0.000 0.760 290 G HN 0.535 nan 8.290 nan 0.000 0.557 291 N N 1.055 119.773 118.700 0.031 0.000 2.459 291 N HA -0.049 4.691 4.740 0.000 0.000 0.181 291 N C 2.294 177.730 175.510 -0.123 0.000 1.046 291 N CA 0.953 54.065 53.050 0.103 0.000 0.904 291 N CB -0.487 38.217 38.487 0.361 0.000 0.964 291 N HN 0.309 nan 8.380 nan 0.000 0.444 292 G N 1.593 110.314 108.800 -0.132 0.000 2.442 292 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 292 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 292 G C 1.433 176.155 174.900 -0.296 0.000 1.141 292 G CA 0.302 45.292 45.100 -0.183 0.000 0.763 292 G HN 0.179 nan 8.290 nan 0.000 0.554 293 I N 0.680 121.001 120.570 -0.415 0.000 2.194 293 I HA -0.121 4.049 4.170 0.000 0.000 0.246 293 I C 2.475 178.291 176.117 -0.503 0.000 1.093 293 I CA 0.889 61.878 61.300 -0.517 0.000 1.355 293 I CB -1.324 36.227 38.000 -0.748 0.000 1.046 293 I HN 0.119 nan 8.210 nan 0.000 0.413 294 F N 0.967 120.771 119.950 -0.243 0.000 2.187 294 F HA 0.068 4.595 4.527 0.000 0.000 0.295 294 F C 2.605 178.210 175.800 -0.324 0.000 1.091 294 F CA 0.885 58.695 58.000 -0.317 0.000 1.308 294 F CB -1.355 37.354 39.000 -0.486 0.000 1.030 294 F HN -0.019 nan 8.300 nan 0.000 0.487 295 A N 0.406 123.091 122.820 -0.226 0.000 1.898 295 A HA -0.149 4.171 4.320 0.000 0.000 0.216 295 A C 2.321 179.842 177.584 -0.105 0.000 1.181 295 A CA 1.443 53.388 52.037 -0.154 0.000 0.620 295 A CB -0.661 18.266 19.000 -0.122 0.000 0.819 295 A HN 0.278 nan 8.150 nan 0.000 0.442 296 R N -0.797 119.597 120.500 -0.177 0.000 2.075 296 R HA -0.113 4.228 4.340 0.000 0.000 0.232 296 R C 2.539 178.816 176.300 -0.039 0.000 1.126 296 R CA 1.597 57.578 56.100 -0.198 0.000 0.963 296 R CB -0.295 29.735 30.300 -0.449 0.000 0.858 296 R HN 0.669 nan 8.270 nan 0.000 0.435 297 Q N -0.130 119.650 119.800 -0.034 0.000 2.061 297 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 297 Q C 2.226 178.258 176.000 0.053 0.000 0.984 297 Q CA 1.688 57.508 55.803 0.027 0.000 0.846 297 Q CB -0.173 28.587 28.738 0.037 0.000 0.902 297 Q HN 0.370 nan 8.270 nan 0.000 0.421 298 A N 0.859 123.705 122.820 0.043 0.000 1.873 298 A HA -0.230 4.090 4.320 0.000 0.000 0.218 298 A C 2.037 179.666 177.584 0.075 0.000 1.193 298 A CA 1.512 53.585 52.037 0.059 0.000 0.629 298 A CB -0.861 18.170 19.000 0.052 0.000 0.826 298 A HN 0.364 nan 8.150 nan 0.000 0.447 299 L N -0.308 120.960 121.223 0.075 0.000 2.012 299 L HA -0.150 4.190 4.340 0.000 0.000 0.210 299 L C 2.417 179.362 176.870 0.124 0.000 1.073 299 L CA 1.769 56.671 54.840 0.105 0.000 0.748 299 L CB -0.618 41.512 42.059 0.119 0.000 0.891 299 L HN 0.444 nan 8.230 nan 0.000 0.431 300 L N -0.930 120.375 121.223 0.138 0.000 1.970 300 L HA -0.264 4.076 4.340 0.000 0.000 0.212 300 L C 2.676 179.612 176.870 0.110 0.000 1.071 300 L CA 1.544 56.466 54.840 0.137 0.000 0.751 300 L CB -1.011 41.133 42.059 0.141 0.000 0.889 300 L HN 0.385 nan 8.230 nan 0.000 0.432 301 A N 0.091 122.969 122.820 0.097 0.000 1.873 301 A HA -0.243 4.077 4.320 0.000 0.000 0.218 301 A C 2.253 179.901 177.584 0.108 0.000 1.193 301 A CA 1.964 54.055 52.037 0.090 0.000 0.629 301 A CB -0.996 18.048 19.000 0.074 0.000 0.826 301 A HN 0.376 nan 8.150 nan 0.000 0.447 302 L N -0.633 120.655 121.223 0.107 0.000 2.042 302 L HA -0.200 4.140 4.340 0.000 0.000 0.210 302 L C 2.541 179.512 176.870 0.168 0.000 1.076 302 L CA 1.390 56.303 54.840 0.122 0.000 0.749 302 L CB -0.525 41.598 42.059 0.106 0.000 0.893 302 L HN 0.284 nan 8.230 nan 0.000 0.432 303 V N -0.338 119.659 119.914 0.138 0.000 2.427 303 V HA -0.226 3.894 4.120 0.000 0.000 0.248 303 V C 2.088 178.256 176.094 0.123 0.000 1.051 303 V CA 1.458 63.822 62.300 0.107 0.000 1.048 303 V CB -0.233 31.632 31.823 0.070 0.000 0.666 303 V HN 0.368 nan 8.190 nan 0.000 0.456 304 L N -0.787 120.532 121.223 0.160 0.000 2.477 304 L HA 0.210 4.550 4.340 0.000 0.000 0.220 304 L C 0.219 177.271 176.870 0.303 0.000 1.106 304 L CA 0.211 55.159 54.840 0.181 0.000 0.851 304 L CB -0.089 42.036 42.059 0.110 0.000 0.994 304 L HN 0.301 nan 8.230 nan 0.000 0.462 305 N N -0.109 118.753 118.700 0.269 0.000 2.417 305 N HA 0.205 4.946 4.740 0.000 0.000 0.274 305 N C 0.718 176.173 175.510 -0.091 0.000 0.987 305 N CA -0.245 52.882 53.050 0.129 0.000 0.912 305 N CB 1.658 40.178 38.487 0.055 0.000 1.177 305 N HN -0.073 nan 8.380 nan 0.000 0.490 306 R N 1.467 121.637 120.500 -0.550 0.000 2.094 306 R HA -0.107 4.233 4.340 0.000 0.000 0.239 306 R C -0.286 175.710 176.300 -0.506 0.000 1.137 306 R CA 1.525 56.902 56.100 -1.206 0.000 0.943 306 R CB 0.095 29.867 30.300 -0.881 0.000 0.850 306 R HN 0.630 nan 8.270 nan 0.000 0.433 307 D N -0.100 120.146 120.400 -0.256 0.000 2.451 307 D HA 0.115 4.755 4.640 0.000 0.000 0.259 307 D C 0.112 176.373 176.300 -0.064 0.000 1.201 307 D CA -0.460 53.461 54.000 -0.131 0.000 1.028 307 D CB 0.710 41.456 40.800 -0.089 0.000 1.095 307 D HN -0.068 nan 8.370 nan 0.000 0.539 308 L N 0.219 121.423 121.223 -0.032 0.000 2.490 308 L HA 0.292 4.633 4.340 0.000 0.000 0.245 308 L C 0.655 177.528 176.870 0.005 0.000 1.185 308 L CA -0.540 54.299 54.840 -0.002 0.000 0.813 308 L CB 0.586 42.650 42.059 0.007 0.000 1.233 308 L HN 0.129 nan 8.230 nan 0.000 0.489 309 V N 0.000 119.925 119.914 0.019 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.313 62.300 0.022 0.000 1.235 309 V CB 0.000 31.843 31.823 0.033 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556