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 3ea3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPSSSAS DATA SEQUENCE SINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N 0.822 116.522 115.700 0.000 0.000 2.672 2 S HA 0.713 5.183 4.470 0.001 0.000 0.291 2 S C -0.506 174.098 174.600 0.006 0.000 1.145 2 S CA 0.401 58.604 58.200 0.004 0.000 1.013 2 S CB 1.535 64.742 63.200 0.012 0.000 1.017 2 S HN 1.733 nan 8.310 nan 0.000 0.487 3 S N 1.628 117.330 115.700 0.002 0.000 2.599 3 S HA 0.607 5.077 4.470 0.001 0.000 0.294 3 S C 0.866 175.468 174.600 0.004 0.000 1.094 3 S CA -0.817 57.383 58.200 0.001 0.000 0.931 3 S CB 0.967 64.162 63.200 -0.009 0.000 1.093 3 S HN 0.561 nan 8.310 nan 0.000 0.488 4 V N 2.141 122.057 119.914 0.004 0.000 2.469 4 V HA -0.230 3.891 4.120 0.001 0.000 0.251 4 V C 2.566 178.653 176.094 -0.012 0.000 1.064 4 V CA 2.128 64.432 62.300 0.007 0.000 1.066 4 V CB -1.322 30.505 31.823 0.007 0.000 0.667 4 V HN 0.987 nan 8.190 nan 0.000 0.461 5 N N 0.705 119.388 118.700 -0.028 0.000 2.443 5 N HA -0.232 4.508 4.740 0.001 0.000 0.184 5 N C 1.468 176.928 175.510 -0.083 0.000 1.037 5 N CA 1.297 54.311 53.050 -0.059 0.000 0.896 5 N CB -0.349 38.104 38.487 -0.056 0.000 0.959 5 N HN 0.601 nan 8.380 nan 0.000 0.442 6 E N 0.538 120.710 120.200 -0.047 0.000 2.338 6 E HA 0.003 4.354 4.350 0.001 0.000 0.197 6 E C 1.705 178.288 176.600 -0.028 0.000 1.007 6 E CA 0.328 56.703 56.400 -0.042 0.000 0.849 6 E CB -0.049 29.646 29.700 -0.008 0.000 0.774 6 E HN 0.430 nan 8.360 nan 0.000 0.506 7 L N 0.944 122.160 121.223 -0.012 0.000 2.465 7 L HA -0.089 4.252 4.340 0.001 0.000 0.224 7 L C 1.896 178.658 176.870 -0.180 0.000 1.145 7 L CA 0.443 55.308 54.840 0.040 0.000 0.834 7 L CB -0.034 42.063 42.059 0.064 0.000 0.944 7 L HN 0.012 nan 8.230 nan 0.000 0.451 8 E N -0.221 119.762 120.200 -0.362 0.000 2.427 8 E HA -0.060 4.290 4.350 0.001 0.000 0.196 8 E C 0.577 176.467 176.600 -1.185 0.000 1.028 8 E CA 0.163 56.056 56.400 -0.845 0.000 0.864 8 E CB -0.247 29.158 29.700 -0.492 0.000 0.813 8 E HN 0.271 nan 8.360 nan 0.000 0.514 9 N N 0.725 119.077 118.700 -0.579 0.000 2.482 9 N HA -0.038 4.703 4.740 0.001 0.000 0.242 9 N C 0.286 175.693 175.510 -0.173 0.000 1.100 9 N CA -0.169 52.637 53.050 -0.405 0.000 0.946 9 N CB -0.020 38.374 38.487 -0.154 0.000 1.227 9 N HN 0.081 nan 8.380 nan 0.000 0.508 10 W N 2.121 123.504 121.300 0.138 0.000 2.387 10 W HA -0.085 4.576 4.660 0.001 0.000 0.272 10 W C 1.788 178.510 176.519 0.338 0.000 1.224 10 W CA -0.106 57.374 57.345 0.224 0.000 1.210 10 W CB 0.024 29.520 29.460 0.060 0.000 1.125 10 W HN 0.443 nan 8.180 nan 0.000 0.572 11 S N -0.298 115.628 115.700 0.376 0.000 2.528 11 S HA 0.045 4.515 4.470 0.001 0.000 0.219 11 S C 0.964 175.688 174.600 0.206 0.000 0.985 11 S CA 0.537 58.956 58.200 0.365 0.000 0.914 11 S CB -0.034 63.298 63.200 0.221 0.000 0.776 11 S HN 0.262 nan 8.310 nan 0.000 0.526 12 K N 0.646 121.130 120.400 0.139 0.000 2.761 12 K HA 0.115 4.436 4.320 0.001 0.000 0.196 12 K C 0.761 177.379 176.600 0.031 0.000 1.134 12 K CA -0.238 56.051 56.287 0.003 0.000 1.082 12 K CB 0.235 32.711 32.500 -0.041 0.000 0.768 12 K HN 0.447 nan 8.250 nan 0.000 0.475 13 W N 0.428 121.773 121.300 0.075 0.000 2.468 13 W HA -0.087 4.574 4.660 0.001 0.000 0.262 13 W C 0.814 177.372 176.519 0.065 0.000 1.241 13 W CA 0.422 57.802 57.345 0.059 0.000 1.232 13 W CB -0.629 28.906 29.460 0.125 0.000 1.124 13 W HN 0.036 nan 8.180 nan 0.000 0.597 14 M N 0.969 120.281 119.600 -0.480 0.000 2.558 14 M HA -0.091 4.389 4.480 0.001 0.000 0.255 14 M C 2.473 178.686 176.300 -0.146 0.000 1.113 14 M CA 1.090 56.129 55.300 -0.434 0.000 1.097 14 M CB -0.419 31.790 32.600 -0.651 0.000 1.426 14 M HN 0.068 nan 8.290 nan 0.000 0.488 15 Q N 1.903 121.642 119.800 -0.101 0.000 2.045 15 Q HA -0.168 4.172 4.340 0.001 0.000 0.206 15 Q C -0.782 175.210 176.000 -0.014 0.000 0.991 15 Q CA 1.885 57.655 55.803 -0.056 0.000 0.851 15 Q CB -0.804 27.905 28.738 -0.048 0.000 0.911 15 Q HN 0.300 nan 8.270 nan 0.000 0.418 16 P HA -0.046 nan 4.420 nan 0.000 0.230 16 P C -0.053 177.278 177.300 0.050 0.000 1.158 16 P CA 0.746 63.868 63.100 0.036 0.000 0.769 16 P CB -0.086 31.645 31.700 0.052 0.000 0.807 17 I N 1.838 122.444 120.570 0.059 0.000 2.441 17 I HA 0.168 4.338 4.170 0.001 0.000 0.287 17 I C -2.035 174.111 176.117 0.047 0.000 1.049 17 I CA -2.545 58.799 61.300 0.073 0.000 1.381 17 I CB 0.248 38.309 38.000 0.100 0.000 1.409 17 I HN -0.231 nan 8.210 nan 0.000 0.523 18 P HA -0.016 nan 4.420 nan 0.000 0.267 18 P C -0.022 177.303 177.300 0.042 0.000 1.200 18 P CA 0.004 63.129 63.100 0.041 0.000 0.772 18 P CB 0.530 32.258 31.700 0.045 0.000 0.855 19 D N 1.439 121.858 120.400 0.031 0.000 2.218 19 D HA -0.150 4.490 4.640 0.001 0.000 0.204 19 D C 1.381 177.708 176.300 0.044 0.000 0.976 19 D CA 1.185 55.203 54.000 0.031 0.000 0.853 19 D CB -0.441 40.372 40.800 0.021 0.000 0.939 19 D HN 0.495 nan 8.370 nan 0.000 0.481 20 N N 0.781 119.509 118.700 0.046 0.000 2.515 20 N HA -0.105 4.635 4.740 0.001 0.000 0.185 20 N C 0.367 175.918 175.510 0.068 0.000 1.109 20 N CA 0.113 53.194 53.050 0.052 0.000 0.903 20 N CB 0.106 38.620 38.487 0.044 0.000 0.969 20 N HN 0.089 nan 8.380 nan 0.000 0.450 21 I N 2.254 122.872 120.570 0.080 0.000 2.471 21 I HA 0.246 4.416 4.170 0.001 0.000 0.286 21 I C -2.176 174.019 176.117 0.129 0.000 1.079 21 I CA -2.447 58.915 61.300 0.104 0.000 1.398 21 I CB 0.376 38.445 38.000 0.116 0.000 1.403 21 I HN -0.178 nan 8.210 nan 0.000 0.530 22 P HA 0.176 nan 4.420 nan 0.000 0.271 22 P C 1.091 178.546 177.300 0.258 0.000 1.216 22 P CA -0.294 62.914 63.100 0.180 0.000 0.776 22 P CB 0.806 32.598 31.700 0.154 0.000 0.881 23 L N 2.226 123.654 121.223 0.341 0.000 2.079 23 L HA -0.267 4.073 4.340 0.001 0.000 0.210 23 L C 2.292 179.567 176.870 0.675 0.000 1.081 23 L CA 1.948 57.084 54.840 0.493 0.000 0.752 23 L CB -0.989 41.430 42.059 0.600 0.000 0.896 23 L HN 0.446 nan 8.230 nan 0.000 0.433 24 A N 0.214 123.305 122.820 0.452 0.000 1.978 24 A HA -0.258 4.063 4.320 0.001 0.000 0.220 24 A C 2.358 180.025 177.584 0.139 0.000 1.170 24 A CA 1.952 54.049 52.037 0.100 0.000 0.636 24 A CB -0.452 18.521 19.000 -0.044 0.000 0.810 24 A HN 0.326 nan 8.150 nan 0.000 0.448 25 R N 0.038 120.673 120.500 0.224 0.000 2.161 25 R HA 0.171 4.511 4.340 0.001 0.000 0.213 25 R C 0.480 176.942 176.300 0.269 0.000 1.055 25 R CA 0.358 56.579 56.100 0.201 0.000 0.996 25 R CB -0.700 29.698 30.300 0.162 0.000 0.901 25 R HN 0.494 nan 8.270 nan 0.000 0.456 26 I N 1.241 122.031 120.570 0.368 0.000 2.754 26 I HA -0.005 4.166 4.170 0.001 0.000 0.285 26 I C -0.064 176.330 176.117 0.461 0.000 1.166 26 I CA 0.115 61.650 61.300 0.392 0.000 1.417 26 I CB 1.097 39.341 38.000 0.407 0.000 1.382 26 I HN 0.053 nan 8.210 nan 0.000 0.588 27 S N 6.709 122.613 115.700 0.340 0.000 2.411 27 S HA 0.525 4.996 4.470 0.001 0.000 0.294 27 S C -0.221 174.512 174.600 0.223 0.000 1.115 27 S CA -0.435 57.930 58.200 0.274 0.000 1.071 27 S CB 0.130 63.406 63.200 0.127 0.000 0.967 27 S HN 0.290 nan 8.310 nan 0.000 0.488 28 I N 5.174 125.876 120.570 0.221 0.000 2.436 28 I HA 0.384 4.554 4.170 0.001 0.000 0.289 28 I C -2.610 173.505 176.117 -0.003 0.000 1.010 28 I CA -2.736 58.620 61.300 0.092 0.000 1.098 28 I CB 2.218 40.102 38.000 -0.192 0.000 1.266 28 I HN 0.295 nan 8.210 nan 0.000 0.434 29 P HA 0.334 nan 4.420 nan 0.000 0.284 29 P C -0.347 176.888 177.300 -0.109 0.000 1.253 29 P CA -0.220 62.862 63.100 -0.030 0.000 0.800 29 P CB 1.252 32.955 31.700 0.006 0.000 0.961 30 G N 0.534 109.245 108.800 -0.149 0.000 2.642 30 G HA2 0.661 4.621 3.960 0.001 0.000 0.293 30 G HA3 0.661 4.621 3.960 0.001 0.000 0.293 30 G C -1.293 173.477 174.900 -0.216 0.000 1.341 30 G CA -0.708 44.232 45.100 -0.266 0.000 0.916 30 G HN 0.478 nan 8.290 nan 0.000 0.474 31 T N -1.892 112.503 114.554 -0.264 0.000 2.797 31 T HA 0.484 4.834 4.350 0.001 0.000 0.279 31 T C -0.304 174.414 174.700 0.030 0.000 0.991 31 T CA -0.697 61.349 62.100 -0.090 0.000 0.979 31 T CB 1.525 70.354 68.868 -0.064 0.000 0.943 31 T HN 0.638 nan 8.240 nan 0.000 0.444 32 H N 2.622 121.704 119.070 0.019 0.000 2.610 32 H HA 0.097 4.653 4.556 0.001 0.000 0.336 32 H C -0.273 175.073 175.328 0.030 0.000 1.087 32 H CA 0.147 56.255 56.048 0.100 0.000 1.405 32 H CB 0.425 30.304 29.762 0.196 0.000 1.460 32 H HN 0.804 nan 8.280 nan 0.000 0.538 33 D N 3.774 123.849 120.400 -0.541 0.000 2.740 33 D HA -0.162 4.478 4.640 0.001 0.000 0.231 33 D C 1.045 177.215 176.300 -0.215 0.000 1.194 33 D CA 1.006 54.687 54.000 -0.533 0.000 0.673 33 D CB -0.630 39.616 40.800 -0.924 0.000 0.995 33 D HN 0.595 nan 8.370 nan 0.000 0.411 34 S N -0.470 115.229 115.700 -0.002 0.000 2.387 34 S HA -0.171 4.299 4.470 0.001 0.000 0.230 34 S C 2.000 176.792 174.600 0.319 0.000 1.035 34 S CA 1.286 59.640 58.200 0.256 0.000 1.014 34 S CB 0.095 63.618 63.200 0.539 0.000 0.836 34 S HN 0.606 nan 8.310 nan 0.000 0.466 35 G N 1.162 110.071 108.800 0.183 0.000 3.088 35 G HA2 0.058 4.018 3.960 0.001 0.000 0.212 35 G HA3 0.058 4.018 3.960 0.001 0.000 0.212 35 G C 1.087 175.699 174.900 -0.480 0.000 1.173 35 G CA 0.701 45.757 45.100 -0.073 0.000 0.779 35 G HN 0.607 nan 8.290 nan 0.000 0.540 36 T N -1.081 113.288 114.554 -0.309 0.000 3.194 36 T HA 0.030 4.380 4.350 0.001 0.000 0.251 36 T C 1.826 176.336 174.700 -0.317 0.000 1.132 36 T CA 0.163 62.073 62.100 -0.316 0.000 1.028 36 T CB -0.663 68.096 68.868 -0.183 0.000 0.976 36 T HN 0.379 nan 8.240 nan 0.000 0.535 37 F N 1.035 120.836 119.950 -0.249 0.000 2.546 37 F HA 0.375 4.903 4.527 0.001 0.000 0.298 37 F C 1.708 177.395 175.800 -0.188 0.000 1.120 37 F CA -0.127 57.720 58.000 -0.255 0.000 1.456 37 F CB -0.522 38.295 39.000 -0.306 0.000 1.088 37 F HN 0.090 nan 8.300 nan 0.000 0.572 38 K N 0.883 121.032 120.400 -0.419 0.000 2.374 38 K HA 0.271 4.591 4.320 0.001 0.000 0.196 38 K C 0.278 176.858 176.600 -0.034 0.000 1.023 38 K CA -0.161 56.027 56.287 -0.164 0.000 1.103 38 K CB 0.203 32.586 32.500 -0.194 0.000 0.848 38 K HN 0.297 nan 8.250 nan 0.000 0.528 39 L N 1.633 122.813 121.223 -0.072 0.000 2.455 39 L HA -0.014 4.327 4.340 0.001 0.000 0.272 39 L C 1.156 178.033 176.870 0.013 0.000 1.174 39 L CA 0.464 55.303 54.840 -0.002 0.000 0.869 39 L CB 0.661 42.696 42.059 -0.039 0.000 1.130 39 L HN 0.199 nan 8.230 nan 0.000 0.474 40 Q N 1.040 120.862 119.800 0.038 0.000 2.404 40 Q HA 0.070 4.411 4.340 0.001 0.000 0.262 40 Q C 0.548 176.561 176.000 0.022 0.000 0.846 40 Q CA -0.263 55.548 55.803 0.013 0.000 0.978 40 Q CB 0.524 29.258 28.738 -0.008 0.000 1.156 40 Q HN 0.604 nan 8.270 nan 0.000 0.548 41 N N 2.422 121.146 118.700 0.039 0.000 2.411 41 N HA -0.035 4.705 4.740 0.001 0.000 0.265 41 N C -2.072 173.464 175.510 0.043 0.000 1.266 41 N CA -0.811 52.263 53.050 0.040 0.000 0.889 41 N CB 1.139 39.656 38.487 0.050 0.000 1.069 41 N HN -0.082 nan 8.380 nan 0.000 0.476 42 P HA -0.172 nan 4.420 nan 0.000 0.217 42 P C 1.440 178.775 177.300 0.059 0.000 1.151 42 P CA 0.966 64.086 63.100 0.034 0.000 0.849 42 P CB 0.291 32.005 31.700 0.023 0.000 0.787 43 I N -0.695 119.929 120.570 0.090 0.000 2.353 43 I HA -0.147 4.024 4.170 0.001 0.000 0.248 43 I C 1.929 178.181 176.117 0.226 0.000 1.119 43 I CA 1.515 62.916 61.300 0.168 0.000 1.417 43 I CB -1.213 36.882 38.000 0.158 0.000 1.078 43 I HN 0.062 nan 8.210 nan 0.000 0.421 44 K N 0.448 120.928 120.400 0.134 0.000 2.097 44 K HA -0.148 4.172 4.320 0.001 0.000 0.205 44 K C 2.100 178.773 176.600 0.121 0.000 1.050 44 K CA 1.019 57.373 56.287 0.112 0.000 0.938 44 K CB -0.083 32.443 32.500 0.044 0.000 0.718 44 K HN 0.417 nan 8.250 nan 0.000 0.442 45 Q N 0.439 120.293 119.800 0.091 0.000 2.046 45 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 45 Q C 2.253 178.302 176.000 0.081 0.000 0.975 45 Q CA 1.266 57.119 55.803 0.083 0.000 0.836 45 Q CB -0.249 28.524 28.738 0.058 0.000 0.896 45 Q HN 0.126 nan 8.270 nan 0.000 0.428 46 V N -0.430 119.500 119.914 0.025 0.000 2.469 46 V HA -0.235 3.886 4.120 0.001 0.000 0.251 46 V C 1.102 177.092 176.094 -0.173 0.000 1.064 46 V CA 1.812 64.044 62.300 -0.113 0.000 1.066 46 V CB -0.247 31.443 31.823 -0.222 0.000 0.667 46 V HN 0.461 nan 8.190 nan 0.000 0.461 47 W N -0.638 120.673 121.300 0.020 0.000 2.640 47 W HA 0.327 4.987 4.660 0.001 0.000 0.271 47 W C 2.206 178.709 176.519 -0.026 0.000 1.218 47 W CA 0.648 57.991 57.345 -0.002 0.000 1.382 47 W CB -0.116 29.322 29.460 -0.037 0.000 1.067 47 W HN 0.260 nan 8.180 nan 0.000 0.590 48 G N -0.956 107.966 108.800 0.204 0.000 3.274 48 G HA2 0.175 4.136 3.960 0.001 0.000 0.250 48 G HA3 0.175 4.136 3.960 0.001 0.000 0.250 48 G C -0.038 175.032 174.900 0.284 0.000 1.024 48 G CA -0.409 44.776 45.100 0.143 0.000 0.840 48 G HN -0.043 nan 8.290 nan 0.000 0.522 49 M N 2.321 122.034 119.600 0.189 0.000 2.180 49 M HA 0.387 4.867 4.480 0.001 0.000 0.358 49 M C 1.175 177.552 176.300 0.129 0.000 1.233 49 M CA 0.194 55.563 55.300 0.117 0.000 1.114 49 M CB 1.366 34.032 32.600 0.109 0.000 1.594 49 M HN 0.046 nan 8.290 nan 0.000 0.467 50 T N 0.585 115.086 114.554 -0.087 0.000 3.016 50 T HA 0.348 4.699 4.350 0.001 0.000 0.271 50 T C 0.045 174.318 174.700 -0.710 0.000 0.968 50 T CA -0.313 61.680 62.100 -0.178 0.000 0.891 50 T CB 0.438 69.314 68.868 0.014 0.000 1.149 50 T HN 0.649 nan 8.240 nan 0.000 0.524 51 Q N 0.439 119.819 119.800 -0.701 0.000 2.345 51 Q HA 0.416 4.756 4.340 0.001 0.000 0.275 51 Q C -0.117 175.589 176.000 -0.490 0.000 1.063 51 Q CA -0.370 55.069 55.803 -0.607 0.000 0.819 51 Q CB 2.712 31.337 28.738 -0.187 0.000 1.356 51 Q HN 0.364 nan 8.270 nan 0.000 0.418 52 E N 0.925 120.852 120.200 -0.453 0.000 2.364 52 E HA 0.063 4.414 4.350 0.001 0.000 0.196 52 E C -0.599 175.583 176.600 -0.696 0.000 0.990 52 E CA 0.470 56.584 56.400 -0.477 0.000 0.886 52 E CB 0.577 29.961 29.700 -0.527 0.000 0.866 52 E HN 0.434 nan 8.360 nan 0.000 0.493 53 Y N 0.934 120.978 120.300 -0.427 0.000 2.598 53 Y HA 0.187 4.737 4.550 0.001 0.000 0.340 53 Y C 0.153 175.550 175.900 -0.838 0.000 1.038 53 Y CA -1.434 56.280 58.100 -0.643 0.000 1.100 53 Y CB 0.903 38.602 38.460 -1.268 0.000 1.281 53 Y HN -0.017 nan 8.280 nan 0.000 0.488 54 D N -0.585 119.263 120.400 -0.919 0.000 2.393 54 D HA -0.002 4.639 4.640 0.001 0.000 0.246 54 D C 0.594 176.384 176.300 -0.850 0.000 1.275 54 D CA -0.104 52.779 54.000 -1.863 0.000 0.979 54 D CB 0.362 40.465 40.800 -1.162 0.000 1.101 54 D HN 0.319 nan 8.370 nan 0.000 0.505 55 F N -1.166 118.482 119.950 -0.502 0.000 2.126 55 F HA -0.069 4.459 4.527 0.001 0.000 0.299 55 F C 2.527 178.259 175.800 -0.113 0.000 1.096 55 F CA 1.169 59.098 58.000 -0.118 0.000 1.255 55 F CB -0.828 38.142 39.000 -0.050 0.000 0.997 55 F HN 0.271 nan 8.300 nan 0.000 0.479 56 R N -0.364 120.173 120.500 0.062 0.000 2.092 56 R HA -0.197 4.143 4.340 0.001 0.000 0.231 56 R C 2.126 178.466 176.300 0.066 0.000 1.119 56 R CA 1.276 57.395 56.100 0.031 0.000 0.970 56 R CB -1.394 28.942 30.300 0.060 0.000 0.864 56 R HN 0.376 nan 8.270 nan 0.000 0.440 57 Y N 0.954 121.212 120.300 -0.070 0.000 2.181 57 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 57 Y C 1.919 177.810 175.900 -0.015 0.000 1.146 57 Y CA 2.075 60.136 58.100 -0.064 0.000 1.164 57 Y CB -0.247 38.073 38.460 -0.234 0.000 0.982 57 Y HN 0.193 nan 8.280 nan 0.000 0.515 58 Q N -0.357 119.600 119.800 0.262 0.000 2.061 58 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 58 Q C 2.327 178.404 176.000 0.128 0.000 0.984 58 Q CA 2.333 58.258 55.803 0.204 0.000 0.846 58 Q CB -0.247 28.713 28.738 0.371 0.000 0.902 58 Q HN 0.561 nan 8.270 nan 0.000 0.421 59 M N 0.294 119.936 119.600 0.069 0.000 2.132 59 M HA -0.153 4.328 4.480 0.001 0.000 0.263 59 M C 1.162 177.338 176.300 -0.206 0.000 1.065 59 M CA 1.062 56.208 55.300 -0.258 0.000 1.122 59 M CB -0.060 31.951 32.600 -0.982 0.000 1.365 59 M HN 0.045 nan 8.290 nan 0.000 0.411 60 D N -0.845 119.523 120.400 -0.054 0.000 2.371 60 D HA -0.081 4.560 4.640 0.001 0.000 0.221 60 D C 1.009 177.305 176.300 -0.007 0.000 0.986 60 D CA 1.055 55.112 54.000 0.095 0.000 0.899 60 D CB -0.114 40.726 40.800 0.067 0.000 0.902 60 D HN 0.436 nan 8.370 nan 0.000 0.530 61 H N -1.325 117.657 119.070 -0.146 0.000 2.586 61 H HA 0.295 4.852 4.556 0.001 0.000 0.273 61 H C 1.543 176.840 175.328 -0.052 0.000 0.997 61 H CA 0.632 56.532 56.048 -0.246 0.000 1.177 61 H CB 0.893 30.300 29.762 -0.592 0.000 1.471 61 H HN 0.163 nan 8.280 nan 0.000 0.538 62 G N -0.397 108.548 108.800 0.242 0.000 2.201 62 G HA2 -0.209 3.751 3.960 0.001 0.000 0.212 62 G HA3 -0.209 3.751 3.960 0.001 0.000 0.212 62 G C 0.545 175.674 174.900 0.381 0.000 0.994 62 G CA -0.129 45.232 45.100 0.436 0.000 0.644 62 G HN 0.606 nan 8.290 nan 0.000 0.508 63 A N 0.407 123.301 122.820 0.124 0.000 2.488 63 A HA 0.664 4.985 4.320 0.001 0.000 0.249 63 A C 1.314 178.932 177.584 0.058 0.000 1.083 63 A CA 0.591 52.612 52.037 -0.026 0.000 0.768 63 A CB 0.257 19.114 19.000 -0.239 0.000 1.017 63 A HN 0.296 nan 8.150 nan 0.000 0.496 64 R N 1.539 122.048 120.500 0.015 0.000 2.487 64 R HA 0.296 4.637 4.340 0.001 0.000 0.272 64 R C -0.538 175.770 176.300 0.012 0.000 0.928 64 R CA 0.338 56.522 56.100 0.140 0.000 1.077 64 R CB 0.191 30.597 30.300 0.178 0.000 1.265 64 R HN 0.732 nan 8.270 nan 0.000 0.537 65 I N 1.254 121.622 120.570 -0.337 0.000 2.406 65 I HA 0.359 4.530 4.170 0.001 0.000 0.290 65 I C -0.992 174.779 176.117 -0.576 0.000 0.999 65 I CA -0.734 60.401 61.300 -0.274 0.000 1.124 65 I CB 1.423 39.260 38.000 -0.272 0.000 1.289 65 I HN -0.258 nan 8.210 nan 0.000 0.441 66 F N 3.360 123.328 119.950 0.030 0.000 2.493 66 F HA 0.274 4.802 4.527 0.001 0.000 0.329 66 F C 0.090 175.835 175.800 -0.092 0.000 1.126 66 F CA -0.948 57.034 58.000 -0.029 0.000 0.937 66 F CB 1.381 40.315 39.000 -0.110 0.000 1.146 66 F HN 0.334 nan 8.300 nan 0.000 0.442 67 D N 3.980 124.414 120.400 0.057 0.000 2.494 67 D HA 0.241 4.882 4.640 0.001 0.000 0.217 67 D C -0.620 175.644 176.300 -0.060 0.000 1.153 67 D CA -0.147 53.869 54.000 0.027 0.000 0.954 67 D CB 0.138 40.995 40.800 0.095 0.000 1.034 67 D HN 0.148 nan 8.370 nan 0.000 0.518 68 I N 4.127 124.619 120.570 -0.131 0.000 2.325 68 I HA 0.290 4.461 4.170 0.001 0.000 0.291 68 I C 0.396 176.440 176.117 -0.122 0.000 1.019 68 I CA -0.568 60.624 61.300 -0.181 0.000 1.302 68 I CB 0.649 38.443 38.000 -0.344 0.000 1.401 68 I HN 0.163 nan 8.210 nan 0.000 0.485 69 R N 5.000 125.444 120.500 -0.093 0.000 2.360 69 R HA 0.694 5.034 4.340 0.001 0.000 0.318 69 R C 0.066 176.374 176.300 0.013 0.000 0.950 69 R CA -0.557 55.504 56.100 -0.066 0.000 0.837 69 R CB 1.796 32.043 30.300 -0.090 0.000 1.165 69 R HN 0.815 nan 8.270 nan 0.000 0.458 70 G N 1.092 109.928 108.800 0.061 0.000 2.714 70 G HA2 0.670 4.631 3.960 0.001 0.000 0.292 70 G HA3 0.670 4.631 3.960 0.001 0.000 0.292 70 G C -1.142 173.869 174.900 0.186 0.000 1.308 70 G CA -0.620 44.564 45.100 0.141 0.000 0.964 70 G HN 0.354 nan 8.290 nan 0.000 0.484 71 R N -0.021 120.562 120.500 0.137 0.000 2.628 71 R HA 0.483 4.823 4.340 0.001 0.000 0.288 71 R C -1.518 174.835 176.300 0.089 0.000 0.980 71 R CA -0.795 55.340 56.100 0.059 0.000 0.891 71 R CB 1.967 32.102 30.300 -0.274 0.000 1.188 71 R HN 0.436 nan 8.270 nan 0.000 0.450 72 L N 4.005 125.311 121.223 0.137 0.000 2.319 72 L HA 0.312 4.652 4.340 0.001 0.000 0.280 72 L C 0.008 176.895 176.870 0.027 0.000 1.099 72 L CA 0.461 55.336 54.840 0.059 0.000 0.828 72 L CB 1.323 43.440 42.059 0.097 0.000 1.150 72 L HN 0.829 nan 8.230 nan 0.000 0.442 73 T N 0.125 114.689 114.554 0.016 0.000 2.862 73 T HA 0.333 4.683 4.350 0.001 0.000 0.276 73 T C 0.628 175.337 174.700 0.014 0.000 0.974 73 T CA 0.030 62.135 62.100 0.009 0.000 0.966 73 T CB 0.873 69.745 68.868 0.007 0.000 1.072 73 T HN 0.683 nan 8.240 nan 0.000 0.538 74 D N -1.199 119.206 120.400 0.010 0.000 2.363 74 D HA 0.058 4.698 4.640 0.001 0.000 0.226 74 D C 0.262 176.572 176.300 0.016 0.000 1.020 74 D CA 0.078 54.084 54.000 0.011 0.000 0.892 74 D CB -0.157 40.648 40.800 0.007 0.000 0.900 74 D HN 0.492 nan 8.370 nan 0.000 0.531 75 D N 0.377 120.790 120.400 0.022 0.000 2.501 75 D HA 0.055 4.696 4.640 0.001 0.000 0.226 75 D C -0.149 176.176 176.300 0.042 0.000 1.198 75 D CA -0.377 53.641 54.000 0.030 0.000 0.830 75 D CB -0.144 40.676 40.800 0.033 0.000 1.014 75 D HN -0.007 nan 8.370 nan 0.000 0.496 76 N N 1.014 119.738 118.700 0.039 0.000 2.758 76 N HA -0.141 4.600 4.740 0.001 0.000 0.248 76 N C -0.288 175.277 175.510 0.093 0.000 1.076 76 N CA 1.242 54.321 53.050 0.048 0.000 0.696 76 N CB -1.824 36.684 38.487 0.035 0.000 0.979 76 N HN 0.405 nan 8.380 nan 0.000 0.550 77 T N -2.814 111.801 114.554 0.102 0.000 2.883 77 T HA 0.809 5.159 4.350 0.001 0.000 0.296 77 T C 0.001 174.752 174.700 0.085 0.000 1.117 77 T CA -0.852 61.354 62.100 0.177 0.000 1.006 77 T CB 2.478 71.461 68.868 0.191 0.000 1.191 77 T HN 0.117 nan 8.240 nan 0.000 0.508 78 I N 2.040 122.638 120.570 0.046 0.000 2.389 78 I HA 0.553 4.723 4.170 0.001 0.000 0.288 78 I C -0.179 175.947 176.117 0.015 0.000 0.999 78 I CA -1.260 59.981 61.300 -0.097 0.000 1.129 78 I CB 1.938 39.691 38.000 -0.411 0.000 1.288 78 I HN 0.722 nan 8.210 nan 0.000 0.444 79 V N 5.005 124.978 119.914 0.099 0.000 2.815 79 V HA 0.600 4.720 4.120 0.001 0.000 0.314 79 V C -0.236 176.025 176.094 0.279 0.000 1.064 79 V CA -0.949 61.493 62.300 0.237 0.000 0.952 79 V CB 1.879 33.885 31.823 0.304 0.000 1.020 79 V HN 0.492 nan 8.190 nan 0.000 0.439 80 L N 2.672 124.065 121.223 0.283 0.000 2.395 80 L HA 0.612 4.952 4.340 0.001 0.000 0.269 80 L C -0.245 176.777 176.870 0.253 0.000 1.133 80 L CA -0.060 54.893 54.840 0.189 0.000 0.812 80 L CB 0.568 42.668 42.059 0.069 0.000 1.125 80 L HN 0.794 nan 8.230 nan 0.000 0.452 81 H N -0.471 118.601 119.070 0.004 0.000 2.985 81 H HA 0.432 4.989 4.556 0.001 0.000 0.360 81 H C -1.350 173.979 175.328 0.001 0.000 1.221 81 H CA -0.652 55.390 56.048 -0.009 0.000 1.121 81 H CB 1.990 31.762 29.762 0.016 0.000 1.854 81 H HN 0.556 nan 8.280 nan 0.000 0.551 82 H N 1.135 120.184 119.070 -0.035 0.000 3.036 82 H HA 0.416 4.973 4.556 0.001 0.000 0.295 82 H C 0.547 175.864 175.328 -0.019 0.000 1.124 82 H CA 0.092 56.109 56.048 -0.051 0.000 1.507 82 H CB 0.001 29.704 29.762 -0.099 0.000 1.591 82 H HN 1.017 nan 8.280 nan 0.000 0.510 83 G N 4.849 113.754 108.800 0.174 0.000 2.550 83 G HA2 -0.291 3.670 3.960 0.001 0.000 0.277 83 G HA3 -0.291 3.670 3.960 0.001 0.000 0.277 83 G C -1.707 173.253 174.900 0.101 0.000 1.190 83 G CA 0.002 45.164 45.100 0.104 0.000 0.971 83 G HN 0.562 nan 8.290 nan 0.000 0.559 84 P HA 0.277 nan 4.420 nan 0.000 0.253 84 P C 0.109 177.242 177.300 -0.279 0.000 1.260 84 P CA 0.248 63.126 63.100 -0.370 0.000 0.800 84 P CB 0.044 31.608 31.700 -0.226 0.000 1.162 85 L N 0.635 121.709 121.223 -0.247 0.000 2.265 85 L HA 0.282 4.623 4.340 0.001 0.000 0.288 85 L C 0.359 176.798 176.870 -0.718 0.000 1.058 85 L CA -0.951 53.669 54.840 -0.366 0.000 0.809 85 L CB -0.474 41.435 42.059 -0.250 0.000 1.179 85 L HN -0.059 nan 8.230 nan 0.000 0.429 86 Y N 3.478 123.215 120.300 -0.938 0.000 2.359 86 Y HA 0.218 4.769 4.550 0.001 0.000 0.330 86 Y C 0.717 176.084 175.900 -0.889 0.000 1.143 86 Y CA -0.489 56.985 58.100 -1.044 0.000 1.318 86 Y CB 0.755 38.849 38.460 -0.610 0.000 1.234 86 Y HN 0.552 nan 8.280 nan 0.000 0.522 87 L N 6.969 127.495 121.223 -1.161 0.000 2.607 87 L HA 0.061 4.402 4.340 0.001 0.000 0.228 87 L C -0.180 176.012 176.870 -1.131 0.000 1.123 87 L CA 0.119 54.336 54.840 -1.038 0.000 0.890 87 L CB -0.522 41.194 42.059 -0.573 0.000 1.103 87 L HN 0.919 nan 8.230 nan 0.000 0.468 88 Y N -1.910 117.465 120.300 -1.543 0.000 4.490 88 Y HA -0.224 4.327 4.550 0.001 0.000 0.233 88 Y C -0.019 175.626 175.900 -0.424 0.000 1.101 88 Y CA -0.423 57.144 58.100 -0.889 0.000 2.010 88 Y CB -2.016 36.178 38.460 -0.443 0.000 1.622 88 Y HN 0.041 nan 8.280 nan 0.000 0.675 89 V N -0.162 119.572 119.914 -0.300 0.000 2.789 89 V HA 0.695 4.815 4.120 0.001 0.000 0.311 89 V C 0.174 176.374 176.094 0.176 0.000 1.073 89 V CA -0.274 62.026 62.300 0.000 0.000 0.921 89 V CB 2.312 34.094 31.823 -0.069 0.000 1.009 89 V HN 0.239 nan 8.190 nan 0.000 0.426 90 T N 0.646 115.363 114.554 0.272 0.000 2.940 90 T HA 0.550 4.901 4.350 0.001 0.000 0.288 90 T C 0.617 175.479 174.700 0.271 0.000 1.045 90 T CA -0.532 61.739 62.100 0.285 0.000 1.018 90 T CB 1.694 70.750 68.868 0.314 0.000 1.151 90 T HN 0.366 nan 8.240 nan 0.000 0.529 91 L N 0.422 121.751 121.223 0.176 0.000 2.093 91 L HA 0.090 4.430 4.340 0.001 0.000 0.208 91 L C 2.423 179.466 176.870 0.289 0.000 1.085 91 L CA 1.895 56.801 54.840 0.111 0.000 0.755 91 L CB -1.272 40.638 42.059 -0.248 0.000 0.904 91 L HN 0.911 nan 8.230 nan 0.000 0.435 92 H N -1.023 118.301 119.070 0.424 0.000 2.387 92 H HA -0.174 4.383 4.556 0.001 0.000 0.299 92 H C 2.150 177.623 175.328 0.241 0.000 1.090 92 H CA 1.448 57.717 56.048 0.370 0.000 1.332 92 H CB 0.251 30.181 29.762 0.281 0.000 1.386 92 H HN 0.494 nan 8.280 nan 0.000 0.516 93 E N 0.177 120.603 120.200 0.377 0.000 2.051 93 E HA -0.209 4.142 4.350 0.001 0.000 0.192 93 E C 1.806 178.564 176.600 0.263 0.000 0.991 93 E CA 1.080 57.669 56.400 0.315 0.000 0.799 93 E CB -0.096 29.822 29.700 0.364 0.000 0.748 93 E HN 0.399 nan 8.360 nan 0.000 0.449 94 F N 1.337 121.346 119.950 0.097 0.000 2.075 94 F HA -0.173 4.355 4.527 0.001 0.000 0.297 94 F C 1.982 177.663 175.800 -0.198 0.000 1.113 94 F CA 1.557 59.380 58.000 -0.294 0.000 1.218 94 F CB -0.310 38.356 39.000 -0.556 0.000 0.984 94 F HN -0.001 nan 8.300 nan 0.000 0.472 95 I N 0.696 121.206 120.570 -0.100 0.000 2.194 95 I HA -0.390 3.781 4.170 0.001 0.000 0.246 95 I C 2.048 178.039 176.117 -0.210 0.000 1.093 95 I CA 1.446 62.651 61.300 -0.159 0.000 1.355 95 I CB -0.709 37.405 38.000 0.189 0.000 1.046 95 I HN 0.254 nan 8.210 nan 0.000 0.413 96 N N 0.569 119.228 118.700 -0.070 0.000 2.120 96 N HA -0.161 4.579 4.740 0.001 0.000 0.188 96 N C 1.756 177.200 175.510 -0.110 0.000 1.024 96 N CA 1.142 54.161 53.050 -0.052 0.000 0.852 96 N CB -0.268 38.237 38.487 0.030 0.000 1.003 96 N HN 0.384 nan 8.380 nan 0.000 0.424 97 E N 1.176 121.278 120.200 -0.162 0.000 2.072 97 E HA -0.041 4.309 4.350 0.001 0.000 0.191 97 E C 1.951 178.402 176.600 -0.248 0.000 0.985 97 E CA 0.712 57.021 56.400 -0.152 0.000 0.801 97 E CB -0.323 29.320 29.700 -0.095 0.000 0.750 97 E HN 0.312 nan 8.360 nan 0.000 0.452 98 A N 1.745 124.249 122.820 -0.527 0.000 1.902 98 A HA -0.212 4.108 4.320 0.001 0.000 0.217 98 A C 2.115 179.591 177.584 -0.179 0.000 1.181 98 A CA 1.634 53.397 52.037 -0.457 0.000 0.623 98 A CB -0.361 18.198 19.000 -0.735 0.000 0.818 98 A HN 0.113 nan 8.150 nan 0.000 0.443 99 K N -1.162 119.122 120.400 -0.193 0.000 2.032 99 K HA -0.215 4.105 4.320 0.001 0.000 0.209 99 K C 2.406 178.963 176.600 -0.072 0.000 1.048 99 K CA 1.774 57.986 56.287 -0.124 0.000 0.927 99 K CB -0.152 32.279 32.500 -0.115 0.000 0.712 99 K HN 0.445 nan 8.250 nan 0.000 0.441 100 Q N 0.087 119.859 119.800 -0.046 0.000 2.084 100 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 100 Q C 1.734 177.737 176.000 0.005 0.000 0.978 100 Q CA 1.439 57.231 55.803 -0.018 0.000 0.844 100 Q CB -0.227 28.514 28.738 0.005 0.000 0.898 100 Q HN 0.284 nan 8.270 nan 0.000 0.426 101 F N -0.274 119.617 119.950 -0.099 0.000 2.146 101 F HA -0.105 4.423 4.527 0.001 0.000 0.298 101 F C 1.437 177.192 175.800 -0.074 0.000 1.096 101 F CA 1.154 59.109 58.000 -0.075 0.000 1.275 101 F CB -0.083 38.867 39.000 -0.082 0.000 1.008 101 F HN 0.062 nan 8.300 nan 0.000 0.480 102 L N 0.286 121.449 121.223 -0.100 0.000 2.201 102 L HA -0.187 4.153 4.340 0.001 0.000 0.212 102 L C 2.558 179.306 176.870 -0.204 0.000 1.105 102 L CA 1.422 56.154 54.840 -0.180 0.000 0.775 102 L CB -0.676 41.338 42.059 -0.075 0.000 0.913 102 L HN 0.147 nan 8.230 nan 0.000 0.440 103 K N 0.153 120.459 120.400 -0.157 0.000 2.057 103 K HA -0.176 4.144 4.320 0.001 0.000 0.206 103 K C 1.432 177.938 176.600 -0.158 0.000 1.050 103 K CA 1.621 57.830 56.287 -0.130 0.000 0.935 103 K CB 0.080 32.525 32.500 -0.091 0.000 0.715 103 K HN 0.219 nan 8.250 nan 0.000 0.439 104 D N 0.595 120.876 120.400 -0.199 0.000 2.234 104 D HA -0.051 4.589 4.640 0.001 0.000 0.205 104 D C 0.054 176.187 176.300 -0.278 0.000 0.962 104 D CA 0.801 54.679 54.000 -0.203 0.000 0.855 104 D CB 0.101 40.798 40.800 -0.172 0.000 0.951 104 D HN 0.215 nan 8.370 nan 0.000 0.500 105 N N 0.916 119.357 118.700 -0.433 0.000 2.791 105 N HA 0.105 4.845 4.740 0.001 0.000 0.265 105 N C -2.127 173.175 175.510 -0.346 0.000 1.580 105 N CA -0.871 51.916 53.050 -0.438 0.000 0.809 105 N CB 2.088 40.148 38.487 -0.711 0.000 1.178 105 N HN 0.043 nan 8.380 nan 0.000 0.499 106 P HA -0.142 nan 4.420 nan 0.000 0.226 106 P C 1.225 178.446 177.300 -0.132 0.000 1.146 106 P CA 1.084 64.090 63.100 -0.157 0.000 0.773 106 P CB 0.274 31.903 31.700 -0.118 0.000 0.772 107 S N -2.203 113.410 115.700 -0.145 0.000 2.515 107 S HA -0.015 4.456 4.470 0.001 0.000 0.231 107 S C 0.934 175.451 174.600 -0.139 0.000 0.987 107 S CA 0.149 58.276 58.200 -0.123 0.000 0.936 107 S CB -0.451 62.678 63.200 -0.118 0.000 0.766 107 S HN 0.087 nan 8.310 nan 0.000 0.528 108 E N 0.838 120.946 120.200 -0.154 0.000 2.267 108 E HA 0.588 4.938 4.350 0.001 0.000 0.258 108 E C -0.514 176.055 176.600 -0.052 0.000 1.074 108 E CA -0.343 55.981 56.400 -0.127 0.000 0.915 108 E CB 1.120 30.793 29.700 -0.045 0.000 1.186 108 E HN 0.161 nan 8.360 nan 0.000 0.439 109 T N 0.024 114.571 114.554 -0.011 0.000 2.916 109 T HA 0.512 4.863 4.350 0.001 0.000 0.305 109 T C -1.356 173.409 174.700 0.108 0.000 1.119 109 T CA -0.701 61.424 62.100 0.041 0.000 1.008 109 T CB 0.667 69.554 68.868 0.032 0.000 1.129 109 T HN 0.178 nan 8.240 nan 0.000 0.480 110 I N 4.716 125.372 120.570 0.143 0.000 2.378 110 I HA 0.455 4.625 4.170 0.001 0.000 0.291 110 I C -0.142 176.129 176.117 0.255 0.000 0.992 110 I CA -0.868 60.566 61.300 0.225 0.000 1.154 110 I CB 1.498 39.601 38.000 0.171 0.000 1.315 110 I HN 0.658 nan 8.210 nan 0.000 0.448 111 I N 6.626 127.358 120.570 0.269 0.000 2.304 111 I HA 0.346 4.517 4.170 0.001 0.000 0.291 111 I C 0.145 176.468 176.117 0.343 0.000 1.018 111 I CA -0.216 61.238 61.300 0.257 0.000 1.260 111 I CB 1.259 39.297 38.000 0.063 0.000 1.390 111 I HN 0.455 nan 8.210 nan 0.000 0.475 112 M N 6.631 126.455 119.600 0.374 0.000 2.044 112 M HA 0.294 4.774 4.480 0.001 0.000 0.333 112 M C -0.401 176.034 176.300 0.225 0.000 1.004 112 M CA -0.199 55.291 55.300 0.317 0.000 0.954 112 M CB 1.208 34.062 32.600 0.424 0.000 1.468 112 M HN 0.571 nan 8.290 nan 0.000 0.414 113 S N 4.583 120.370 115.700 0.145 0.000 2.523 113 S HA 0.568 5.038 4.470 0.001 0.000 0.275 113 S C -0.986 173.617 174.600 0.006 0.000 1.281 113 S CA -0.632 57.633 58.200 0.109 0.000 1.050 113 S CB 0.684 63.964 63.200 0.132 0.000 0.937 113 S HN 0.704 nan 8.310 nan 0.000 0.492 114 L N 5.284 126.503 121.223 -0.006 0.000 2.381 114 L HA 0.686 5.027 4.340 0.001 0.000 0.274 114 L C -0.736 176.144 176.870 0.018 0.000 0.988 114 L CA -0.128 54.688 54.840 -0.039 0.000 0.824 114 L CB 1.572 43.543 42.059 -0.147 0.000 1.263 114 L HN 0.769 nan 8.230 nan 0.000 0.410 115 K N 3.634 123.996 120.400 -0.063 0.000 2.469 115 K HA 0.427 4.748 4.320 0.001 0.000 0.254 115 K C -1.235 175.178 176.600 -0.312 0.000 0.939 115 K CA -0.905 55.274 56.287 -0.181 0.000 0.812 115 K CB 1.913 34.255 32.500 -0.264 0.000 1.301 115 K HN 0.594 nan 8.250 nan 0.000 0.433 116 K N 2.463 122.489 120.400 -0.623 0.000 2.316 116 K HA -0.000 4.320 4.320 0.001 0.000 0.289 116 K C 0.229 176.602 176.600 -0.378 0.000 1.070 116 K CA 0.152 55.935 56.287 -0.841 0.000 0.928 116 K CB 1.006 32.858 32.500 -1.080 0.000 1.039 116 K HN 0.560 nan 8.250 nan 0.000 0.480 117 E N 3.708 123.785 120.200 -0.205 0.000 2.276 117 E HA 0.018 4.368 4.350 0.001 0.000 0.193 117 E C -1.132 175.488 176.600 0.034 0.000 0.983 117 E CA 0.631 56.991 56.400 -0.066 0.000 0.861 117 E CB 0.206 29.923 29.700 0.028 0.000 0.817 117 E HN 0.561 nan 8.360 nan 0.000 0.485 118 Y N 0.248 120.431 120.300 -0.196 0.000 2.581 118 Y HA 0.180 4.730 4.550 0.001 0.000 0.337 118 Y C -1.364 174.427 175.900 -0.182 0.000 1.108 118 Y CA -1.501 56.489 58.100 -0.184 0.000 1.033 118 Y CB 1.135 39.443 38.460 -0.254 0.000 1.318 118 Y HN -0.016 nan 8.280 nan 0.000 0.459 119 E N 2.813 122.703 120.200 -0.515 0.000 2.452 119 E HA 0.048 4.398 4.350 0.001 0.000 0.261 119 E C -0.887 175.650 176.600 -0.106 0.000 0.987 119 E CA -0.354 55.864 56.400 -0.303 0.000 0.926 119 E CB 0.455 29.935 29.700 -0.366 0.000 0.934 119 E HN 0.372 nan 8.360 nan 0.000 0.452 120 D N 3.297 123.664 120.400 -0.055 0.000 2.478 120 D HA -0.059 4.582 4.640 0.001 0.000 0.234 120 D C 0.398 176.702 176.300 0.006 0.000 1.154 120 D CA 0.679 54.682 54.000 0.006 0.000 0.874 120 D CB 0.395 41.208 40.800 0.021 0.000 1.198 120 D HN 0.475 nan 8.370 nan 0.000 0.455 121 M N 1.307 120.919 119.600 0.020 0.000 2.243 121 M HA 0.034 4.514 4.480 0.001 0.000 0.341 121 M C 0.919 177.225 176.300 0.011 0.000 1.130 121 M CA -0.108 55.204 55.300 0.020 0.000 1.162 121 M CB 0.608 33.216 32.600 0.013 0.000 1.497 121 M HN -0.080 nan 8.290 nan 0.000 0.456 122 K N 1.306 121.711 120.400 0.008 0.000 2.382 122 K HA 0.191 4.512 4.320 0.001 0.000 0.275 122 K C 0.854 177.457 176.600 0.005 0.000 1.009 122 K CA 0.804 57.093 56.287 0.004 0.000 0.970 122 K CB 0.559 33.061 32.500 0.002 0.000 0.934 122 K HN 0.993 nan 8.250 nan 0.000 0.479 123 G N 0.741 109.544 108.800 0.005 0.000 2.179 123 G HA2 -0.230 3.730 3.960 0.001 0.000 0.220 123 G HA3 -0.230 3.730 3.960 0.001 0.000 0.220 123 G C 0.202 175.107 174.900 0.008 0.000 0.990 123 G CA 0.038 45.141 45.100 0.006 0.000 0.646 123 G HN 0.814 nan 8.290 nan 0.000 0.517 124 A N 0.596 123.421 122.820 0.010 0.000 2.425 124 A HA 0.625 4.946 4.320 0.001 0.000 0.249 124 A C 1.314 178.905 177.584 0.011 0.000 1.084 124 A CA 0.984 53.029 52.037 0.012 0.000 0.781 124 A CB 0.315 19.325 19.000 0.016 0.000 1.019 124 A HN 0.973 nan 8.150 nan 0.000 0.490 125 E N 2.469 122.676 120.200 0.011 0.000 2.112 125 E HA 0.156 4.506 4.350 0.001 0.000 0.190 125 E C 0.858 177.465 176.600 0.011 0.000 0.979 125 E CA 0.837 57.243 56.400 0.010 0.000 0.814 125 E CB -0.024 29.682 29.700 0.009 0.000 0.762 125 E HN 0.648 nan 8.360 nan 0.000 0.460 126 G N 0.559 109.367 108.800 0.012 0.000 3.175 126 G HA2 0.436 4.397 3.960 0.001 0.000 0.255 126 G HA3 0.436 4.397 3.960 0.001 0.000 0.255 126 G C -0.622 174.290 174.900 0.021 0.000 1.352 126 G CA -0.238 44.871 45.100 0.014 0.000 1.037 126 G HN 0.260 nan 8.290 nan 0.000 0.556 127 S N -1.457 114.259 115.700 0.027 0.000 2.738 127 S HA 0.447 4.917 4.470 0.001 0.000 0.284 127 S C 1.027 175.661 174.600 0.058 0.000 1.146 127 S CA -0.366 57.865 58.200 0.051 0.000 0.997 127 S CB 1.255 64.491 63.200 0.059 0.000 1.081 127 S HN 0.555 nan 8.310 nan 0.000 0.553 128 F N 1.872 121.777 119.950 -0.074 0.000 2.102 128 F HA -0.098 4.429 4.527 0.001 0.000 0.298 128 F C 2.702 178.390 175.800 -0.187 0.000 1.105 128 F CA 2.297 60.216 58.000 -0.134 0.000 1.239 128 F CB -0.687 38.210 39.000 -0.171 0.000 0.991 128 F HN 0.746 nan 8.300 nan 0.000 0.474 129 S N -0.309 115.423 115.700 0.053 0.000 2.355 129 S HA -0.206 4.265 4.470 0.001 0.000 0.222 129 S C 2.267 176.850 174.600 -0.027 0.000 1.031 129 S CA 1.213 59.377 58.200 -0.058 0.000 0.993 129 S CB -1.351 61.934 63.200 0.141 0.000 0.859 129 S HN 0.546 nan 8.310 nan 0.000 0.453 130 S N 1.774 117.477 115.700 0.006 0.000 2.368 130 S HA -0.130 4.341 4.470 0.001 0.000 0.225 130 S C 1.926 176.517 174.600 -0.016 0.000 1.030 130 S CA 1.592 59.796 58.200 0.005 0.000 0.999 130 S CB -1.628 61.582 63.200 0.017 0.000 0.844 130 S HN 0.589 nan 8.310 nan 0.000 0.459 131 T N 1.706 116.239 114.554 -0.034 0.000 2.777 131 T HA 0.038 4.388 4.350 0.001 0.000 0.266 131 T C 1.319 176.040 174.700 0.035 0.000 1.040 131 T CA 1.311 63.403 62.100 -0.014 0.000 1.141 131 T CB -0.579 68.266 68.868 -0.038 0.000 0.868 131 T HN 0.480 nan 8.240 nan 0.000 0.444 132 F N 2.324 122.126 119.950 -0.246 0.000 2.134 132 F HA -0.049 4.479 4.527 0.001 0.000 0.299 132 F C 2.121 177.915 175.800 -0.011 0.000 1.097 132 F CA 1.220 59.074 58.000 -0.244 0.000 1.264 132 F CB -0.390 38.224 39.000 -0.644 0.000 1.001 132 F HN 0.190 nan 8.300 nan 0.000 0.479 133 E N 0.171 120.199 120.200 -0.288 0.000 2.047 133 E HA -0.227 4.124 4.350 0.001 0.000 0.191 133 E C 2.193 178.726 176.600 -0.111 0.000 0.987 133 E CA 1.338 57.588 56.400 -0.249 0.000 0.799 133 E CB -0.299 29.362 29.700 -0.065 0.000 0.752 133 E HN 0.388 nan 8.360 nan 0.000 0.449 134 K N 0.615 120.981 120.400 -0.056 0.000 2.057 134 K HA -0.072 4.249 4.320 0.001 0.000 0.206 134 K C 1.455 178.024 176.600 -0.051 0.000 1.050 134 K CA 1.127 57.394 56.287 -0.033 0.000 0.935 134 K CB 0.201 32.691 32.500 -0.016 0.000 0.715 134 K HN 0.020 nan 8.250 nan 0.000 0.439 135 N N -0.989 117.679 118.700 -0.053 0.000 2.299 135 N HA 0.013 4.754 4.740 0.001 0.000 0.187 135 N C 0.343 175.637 175.510 -0.361 0.000 1.099 135 N CA 0.566 53.512 53.050 -0.173 0.000 0.867 135 N CB 0.565 38.931 38.487 -0.202 0.000 0.974 135 N HN 0.242 nan 8.380 nan 0.000 0.477 136 Y N -1.543 118.673 120.300 -0.141 0.000 3.012 136 Y HA 0.193 4.743 4.550 0.001 0.000 0.236 136 Y C 1.508 177.334 175.900 -0.124 0.000 1.017 136 Y CA -0.631 57.422 58.100 -0.077 0.000 1.364 136 Y CB -0.518 37.883 38.460 -0.097 0.000 1.491 136 Y HN -0.196 nan 8.280 nan 0.000 0.435 137 F N 1.687 121.222 119.950 -0.690 0.000 2.307 137 F HA -0.170 4.357 4.527 0.001 0.000 0.301 137 F C 2.195 177.894 175.800 -0.169 0.000 1.076 137 F CA 1.243 58.787 58.000 -0.760 0.000 1.383 137 F CB -0.306 38.118 39.000 -0.960 0.000 1.055 137 F HN -0.061 nan 8.300 nan 0.000 0.526 138 V N -2.354 117.502 119.914 -0.095 0.000 2.720 138 V HA -0.185 3.935 4.120 0.001 0.000 0.256 138 V C 1.035 177.093 176.094 -0.059 0.000 1.082 138 V CA 1.153 63.400 62.300 -0.089 0.000 1.101 138 V CB -1.069 30.728 31.823 -0.043 0.000 0.693 138 V HN 0.192 nan 8.190 nan 0.000 0.479 139 D N 1.818 122.244 120.400 0.044 0.000 2.493 139 D HA 0.064 4.704 4.640 0.001 0.000 0.240 139 D C -1.562 174.747 176.300 0.014 0.000 1.142 139 D CA -1.486 52.554 54.000 0.065 0.000 0.872 139 D CB 1.748 42.641 40.800 0.155 0.000 1.173 139 D HN 0.170 nan 8.370 nan 0.000 0.467 140 P HA -0.103 nan 4.420 nan 0.000 0.223 140 P C 1.438 178.697 177.300 -0.068 0.000 1.144 140 P CA 0.254 63.321 63.100 -0.055 0.000 0.783 140 P CB 0.179 31.850 31.700 -0.049 0.000 0.771 141 I N -1.632 118.874 120.570 -0.107 0.000 2.361 141 I HA -0.122 4.048 4.170 0.001 0.000 0.251 141 I C 0.516 176.503 176.117 -0.216 0.000 1.133 141 I CA 0.681 61.864 61.300 -0.195 0.000 1.413 141 I CB -0.589 37.227 38.000 -0.306 0.000 1.073 141 I HN -0.262 nan 8.210 nan 0.000 0.424 142 F N 1.043 120.948 119.950 -0.077 0.000 2.467 142 F HA 0.248 4.775 4.527 0.001 0.000 0.362 142 F C 0.313 176.046 175.800 -0.111 0.000 1.090 142 F CA -0.702 57.254 58.000 -0.073 0.000 1.202 142 F CB 0.240 39.085 39.000 -0.258 0.000 1.113 142 F HN -0.162 nan 8.300 nan 0.000 0.541 143 L N 5.416 126.764 121.223 0.207 0.000 2.490 143 L HA 0.128 4.468 4.340 0.001 0.000 0.274 143 L C 0.708 177.664 176.870 0.143 0.000 1.201 143 L CA 0.234 55.154 54.840 0.133 0.000 0.869 143 L CB 0.399 42.545 42.059 0.145 0.000 1.123 143 L HN 0.477 nan 8.230 nan 0.000 0.484 144 K N 2.414 122.859 120.400 0.074 0.000 2.358 144 K HA 0.189 4.509 4.320 0.001 0.000 0.200 144 K C 0.280 176.947 176.600 0.112 0.000 1.030 144 K CA 0.450 56.795 56.287 0.096 0.000 1.097 144 K CB -0.152 32.359 32.500 0.017 0.000 0.862 144 K HN 0.832 nan 8.250 nan 0.000 0.534 145 T N -1.778 112.826 114.554 0.083 0.000 2.944 145 T HA 0.513 4.863 4.350 0.001 0.000 0.284 145 T C 0.425 175.150 174.700 0.041 0.000 1.010 145 T CA -0.690 61.445 62.100 0.059 0.000 1.025 145 T CB 2.269 71.160 68.868 0.039 0.000 1.079 145 T HN -0.016 nan 8.240 nan 0.000 0.516 146 E N -0.055 120.158 120.200 0.022 0.000 4.087 146 E HA 0.627 4.978 4.350 0.001 0.000 0.195 146 E C 0.756 177.340 176.600 -0.026 0.000 0.963 146 E CA -0.898 55.490 56.400 -0.020 0.000 1.167 146 E CB -0.138 29.571 29.700 0.015 0.000 1.838 146 E HN 1.067 nan 8.360 nan 0.000 0.390 147 G N 1.510 110.309 108.800 -0.002 0.000 2.598 147 G HA2 -0.290 3.670 3.960 0.001 0.000 0.244 147 G HA3 -0.290 3.670 3.960 0.001 0.000 0.244 147 G C -0.237 174.682 174.900 0.032 0.000 1.302 147 G CA 0.119 45.232 45.100 0.022 0.000 0.903 147 G HN 0.393 nan 8.290 nan 0.000 0.575 148 N N 1.042 119.779 118.700 0.061 0.000 3.050 148 N HA 0.276 5.017 4.740 0.001 0.000 0.289 148 N C 0.995 176.570 175.510 0.108 0.000 1.209 148 N CA -0.219 52.896 53.050 0.109 0.000 1.154 148 N CB -0.980 37.560 38.487 0.088 0.000 1.444 148 N HN 0.578 nan 8.380 nan 0.000 0.529 149 I N 1.693 122.306 120.570 0.071 0.000 3.114 149 I HA -0.272 3.898 4.170 0.001 0.000 0.320 149 I C 0.882 177.083 176.117 0.140 0.000 1.230 149 I CA 0.917 62.255 61.300 0.063 0.000 1.440 149 I CB 0.126 38.108 38.000 -0.029 0.000 1.334 149 I HN 0.185 nan 8.210 nan 0.000 0.532 150 K N 5.544 126.005 120.400 0.102 0.000 2.098 150 K HA 0.196 4.516 4.320 0.001 0.000 0.258 150 K C 0.729 177.389 176.600 0.101 0.000 0.973 150 K CA -0.882 55.469 56.287 0.106 0.000 0.898 150 K CB 1.597 34.142 32.500 0.076 0.000 1.057 150 K HN 0.369 nan 8.250 nan 0.000 0.447 151 L N 2.891 124.175 121.223 0.101 0.000 2.012 151 L HA -0.134 4.206 4.340 0.001 0.000 0.210 151 L C 1.966 178.862 176.870 0.043 0.000 1.073 151 L CA 2.374 57.258 54.840 0.073 0.000 0.748 151 L CB -1.094 41.001 42.059 0.061 0.000 0.891 151 L HN 0.968 nan 8.230 nan 0.000 0.431 152 G N -1.024 107.799 108.800 0.038 0.000 2.505 152 G HA2 -0.313 3.647 3.960 0.001 0.000 0.220 152 G HA3 -0.313 3.647 3.960 0.001 0.000 0.220 152 G C 1.278 176.191 174.900 0.021 0.000 1.145 152 G CA 1.092 46.205 45.100 0.023 0.000 0.761 152 G HN 0.508 nan 8.290 nan 0.000 0.571 153 D N 0.426 120.846 120.400 0.032 0.000 2.289 153 D HA 0.131 4.772 4.640 0.001 0.000 0.207 153 D C 2.569 178.889 176.300 0.033 0.000 0.966 153 D CA 0.860 54.878 54.000 0.030 0.000 0.868 153 D CB 0.038 40.859 40.800 0.035 0.000 0.943 153 D HN 0.372 nan 8.370 nan 0.000 0.514 154 A N 0.675 123.521 122.820 0.043 0.000 2.081 154 A HA 0.029 4.350 4.320 0.001 0.000 0.214 154 A C 1.137 178.737 177.584 0.026 0.000 1.158 154 A CA -0.069 51.999 52.037 0.052 0.000 0.724 154 A CB -0.022 19.028 19.000 0.084 0.000 0.826 154 A HN 0.029 nan 8.150 nan 0.000 0.463 155 R N -0.482 120.020 120.500 0.004 0.000 2.537 155 R HA 0.253 4.593 4.340 0.001 0.000 0.281 155 R C 1.246 177.528 176.300 -0.029 0.000 0.988 155 R CA 0.833 56.919 56.100 -0.023 0.000 1.077 155 R CB -0.135 30.144 30.300 -0.036 0.000 0.932 155 R HN 0.707 nan 8.270 nan 0.000 0.409 156 G N 1.886 110.660 108.800 -0.044 0.000 2.179 156 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 156 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 156 G C -0.054 174.816 174.900 -0.049 0.000 0.977 156 G CA 0.501 45.568 45.100 -0.056 0.000 0.641 156 G HN 0.533 nan 8.290 nan 0.000 0.533 157 K N -0.780 119.605 120.400 -0.024 0.000 2.378 157 K HA 0.758 5.078 4.320 0.001 0.000 0.244 157 K C -0.399 176.205 176.600 0.006 0.000 1.039 157 K CA -1.125 55.146 56.287 -0.026 0.000 0.863 157 K CB 1.888 34.390 32.500 0.003 0.000 1.326 157 K HN 0.095 nan 8.250 nan 0.000 0.460 158 I N 1.874 122.435 120.570 -0.015 0.000 2.336 158 I HA 0.192 4.362 4.170 0.001 0.000 0.292 158 I C -0.582 175.705 176.117 0.284 0.000 0.991 158 I CA -1.024 60.325 61.300 0.081 0.000 1.227 158 I CB 1.636 39.569 38.000 -0.112 0.000 1.366 158 I HN 0.123 nan 8.210 nan 0.000 0.466 159 V N 7.210 127.314 119.914 0.316 0.000 2.364 159 V HA 0.209 4.329 4.120 0.001 0.000 0.272 159 V C 0.054 176.426 176.094 0.463 0.000 1.036 159 V CA -0.605 61.913 62.300 0.364 0.000 0.880 159 V CB 1.322 33.332 31.823 0.312 0.000 0.991 159 V HN 0.425 nan 8.190 nan 0.000 0.460 160 L N 6.146 127.682 121.223 0.521 0.000 2.397 160 L HA 0.497 4.837 4.340 0.001 0.000 0.271 160 L C -0.519 176.601 176.870 0.417 0.000 1.148 160 L CA 0.111 55.235 54.840 0.473 0.000 0.825 160 L CB 1.165 43.496 42.059 0.453 0.000 1.117 160 L HN 0.614 nan 8.230 nan 0.000 0.456 161 L N 5.052 126.482 121.223 0.346 0.000 2.388 161 L HA 0.456 4.797 4.340 0.001 0.000 0.267 161 L C -0.734 176.209 176.870 0.121 0.000 0.995 161 L CA -0.343 54.699 54.840 0.338 0.000 0.864 161 L CB 0.789 43.072 42.059 0.373 0.000 1.216 161 L HN 0.585 nan 8.230 nan 0.000 0.430 162 K N 4.803 125.192 120.400 -0.018 0.000 2.339 162 K HA 0.367 4.687 4.320 0.001 0.000 0.286 162 K C 0.207 176.586 176.600 -0.367 0.000 1.050 162 K CA 0.001 56.075 56.287 -0.355 0.000 0.956 162 K CB 0.870 32.978 32.500 -0.654 0.000 0.990 162 K HN 0.506 nan 8.250 nan 0.000 0.475 163 R N 2.530 122.819 120.500 -0.351 0.000 2.659 163 R HA 0.105 4.446 4.340 0.001 0.000 0.418 163 R C -0.954 175.198 176.300 -0.247 0.000 1.076 163 R CA -0.380 55.519 56.100 -0.334 0.000 1.093 163 R CB 0.356 30.428 30.300 -0.380 0.000 1.400 163 R HN 0.599 nan 8.270 nan 0.000 0.583 164 Y N -1.748 118.444 120.300 -0.180 0.000 2.545 164 Y HA 0.656 5.206 4.550 0.001 0.000 0.348 164 Y C -0.167 175.681 175.900 -0.086 0.000 1.002 164 Y CA -1.643 56.354 58.100 -0.172 0.000 1.039 164 Y CB 0.955 39.337 38.460 -0.129 0.000 1.271 164 Y HN -0.084 nan 8.280 nan 0.000 0.467 165 S N -0.193 115.575 115.700 0.113 0.000 2.687 165 S HA 0.700 5.170 4.470 0.001 0.000 0.283 165 S C 0.810 175.525 174.600 0.192 0.000 1.170 165 S CA -0.300 57.947 58.200 0.078 0.000 1.008 165 S CB 0.913 64.129 63.200 0.026 0.000 1.026 165 S HN 2.217 nan 8.310 nan 0.000 0.541 166 G N 0.014 108.889 108.800 0.125 0.000 2.175 166 G HA2 -0.261 3.699 3.960 0.001 0.000 0.244 166 G HA3 -0.261 3.699 3.960 0.001 0.000 0.244 166 G C 0.230 175.228 174.900 0.163 0.000 0.982 166 G CA 0.121 45.300 45.100 0.133 0.000 0.641 166 G HN 1.311 nan 8.290 nan 0.000 0.527 167 S N -0.339 115.480 115.700 0.197 0.000 2.558 167 S HA 0.295 4.766 4.470 0.001 0.000 0.287 167 S C 1.152 175.813 174.600 0.102 0.000 1.321 167 S CA 1.250 59.566 58.200 0.194 0.000 1.048 167 S CB 0.728 63.977 63.200 0.082 0.000 0.844 167 S HN 0.662 nan 8.310 nan 0.000 0.512 168 N N 1.224 119.977 118.700 0.088 0.000 2.113 168 N HA 0.172 4.912 4.740 0.001 0.000 0.223 168 N C -0.918 174.635 175.510 0.072 0.000 1.310 168 N CA -0.111 52.981 53.050 0.069 0.000 0.896 168 N CB 0.462 38.987 38.487 0.064 0.000 1.097 168 N HN 0.503 nan 8.380 nan 0.000 0.507 169 E N 0.069 120.313 120.200 0.074 0.000 2.222 169 E HA 0.306 4.656 4.350 0.001 0.000 0.267 169 E C -0.407 176.278 176.600 0.140 0.000 0.963 169 E CA -0.477 56.004 56.400 0.136 0.000 0.837 169 E CB 1.685 31.534 29.700 0.249 0.000 1.183 169 E HN 0.263 nan 8.360 nan 0.000 0.403 170 S N -0.454 115.371 115.700 0.209 0.000 2.646 170 S HA 0.829 5.300 4.470 0.001 0.000 0.276 170 S C 0.294 175.086 174.600 0.319 0.000 1.222 170 S CA -0.002 58.312 58.200 0.190 0.000 1.014 170 S CB 1.455 64.736 63.200 0.135 0.000 0.991 170 S HN 0.774 nan 8.310 nan 0.000 0.533 171 G N -0.415 108.532 108.800 0.245 0.000 2.801 171 G HA2 0.516 4.477 3.960 0.001 0.000 0.648 171 G HA3 0.516 4.477 3.960 0.001 0.000 0.648 171 G C 0.219 175.277 174.900 0.262 0.000 1.415 171 G CA -0.198 45.091 45.100 0.315 0.000 0.887 171 G HN 2.417 nan 8.290 nan 0.000 0.627 172 G N 0.467 109.358 108.800 0.150 0.000 2.593 172 G HA2 0.141 4.101 3.960 0.001 0.000 0.237 172 G HA3 0.141 4.101 3.960 0.001 0.000 0.237 172 G C -0.269 174.596 174.900 -0.059 0.000 1.312 172 G CA 0.221 45.361 45.100 0.067 0.000 0.896 172 G HN 1.806 nan 8.290 nan 0.000 0.574 173 Y N 1.910 122.345 120.300 0.224 0.000 2.326 173 Y HA 0.428 4.979 4.550 0.001 0.000 0.337 173 Y C 1.225 177.222 175.900 0.162 0.000 1.023 173 Y CA -0.752 57.480 58.100 0.220 0.000 1.143 173 Y CB 0.909 39.549 38.460 0.301 0.000 1.183 173 Y HN 0.488 nan 8.280 nan 0.000 0.485 174 N N 1.816 120.684 118.700 0.279 0.000 2.371 174 N HA -0.068 4.673 4.740 0.001 0.000 0.243 174 N C -0.223 175.388 175.510 0.167 0.000 1.287 174 N CA -0.132 53.015 53.050 0.162 0.000 0.911 174 N CB 0.415 38.989 38.487 0.145 0.000 1.142 174 N HN 0.653 nan 8.380 nan 0.000 0.451 175 N N 0.038 118.734 118.700 -0.008 0.000 2.508 175 N HA 0.215 4.956 4.740 0.001 0.000 0.264 175 N C -1.274 174.288 175.510 0.086 0.000 1.216 175 N CA 0.058 53.037 53.050 -0.119 0.000 0.943 175 N CB 0.172 38.533 38.487 -0.211 0.000 1.113 175 N HN 0.383 nan 8.380 nan 0.000 0.447 176 F N 0.532 120.569 119.950 0.146 0.000 2.662 176 F HA 0.402 4.929 4.527 0.001 0.000 0.312 176 F C -1.120 174.818 175.800 0.230 0.000 1.113 176 F CA -1.542 56.561 58.000 0.172 0.000 0.951 176 F CB 0.254 39.355 39.000 0.167 0.000 1.344 176 F HN 0.321 nan 8.300 nan 0.000 0.462 177 Y N 3.131 123.629 120.300 0.330 0.000 2.745 177 Y HA 0.079 4.630 4.550 0.001 0.000 0.335 177 Y C -0.801 175.169 175.900 0.116 0.000 1.212 177 Y CA -0.915 57.272 58.100 0.146 0.000 1.535 177 Y CB 0.225 38.714 38.460 0.048 0.000 1.220 177 Y HN 0.693 nan 8.280 nan 0.000 0.531 178 W N 11.642 132.718 121.300 -0.374 0.000 2.374 178 W HA 0.349 5.009 4.660 0.001 0.000 0.302 178 W C -2.544 173.516 176.519 -0.766 0.000 0.942 178 W CA -2.776 54.194 57.345 -0.626 0.000 1.666 178 W CB 0.569 29.921 29.460 -0.181 0.000 1.593 178 W HN 0.540 nan 8.180 nan 0.000 0.412 179 P HA -0.058 nan 4.420 nan 0.000 0.267 179 P C -0.303 176.954 177.300 -0.071 0.000 1.200 179 P CA 0.385 63.150 63.100 -0.559 0.000 0.772 179 P CB 1.340 32.618 31.700 -0.704 0.000 0.855 180 D N 1.763 122.195 120.400 0.053 0.000 2.351 180 D HA 0.037 4.677 4.640 0.001 0.000 0.251 180 D C 0.629 177.025 176.300 0.159 0.000 1.137 180 D CA 0.243 54.358 54.000 0.191 0.000 0.879 180 D CB -0.171 40.730 40.800 0.168 0.000 1.181 180 D HN 0.382 nan 8.370 nan 0.000 0.448 181 N N 1.995 120.843 118.700 0.247 0.000 2.705 181 N HA -0.235 4.506 4.740 0.001 0.000 0.255 181 N C -1.445 174.069 175.510 0.007 0.000 1.008 181 N CA 1.250 54.262 53.050 -0.063 0.000 0.742 181 N CB -0.576 37.672 38.487 -0.398 0.000 0.906 181 N HN 0.602 nan 8.380 nan 0.000 0.541 182 E N -1.149 119.124 120.200 0.121 0.000 2.458 182 E HA 0.433 4.783 4.350 0.001 0.000 0.278 182 E C -0.965 175.743 176.600 0.180 0.000 1.004 182 E CA -0.914 55.559 56.400 0.120 0.000 0.823 182 E CB 1.256 31.024 29.700 0.113 0.000 1.396 182 E HN 0.080 nan 8.360 nan 0.000 0.463 183 T N 1.619 116.240 114.554 0.112 0.000 2.779 183 T HA 0.608 4.959 4.350 0.001 0.000 0.280 183 T C -1.071 173.672 174.700 0.071 0.000 0.987 183 T CA -0.517 61.589 62.100 0.010 0.000 0.966 183 T CB 0.012 68.867 68.868 -0.020 0.000 0.933 183 T HN 0.382 nan 8.240 nan 0.000 0.442 184 F N -0.222 119.652 119.950 -0.127 0.000 2.685 184 F HA 0.871 5.399 4.527 0.001 0.000 0.315 184 F C -0.743 174.963 175.800 -0.156 0.000 1.126 184 F CA -1.045 56.872 58.000 -0.139 0.000 0.950 184 F CB 1.281 40.164 39.000 -0.195 0.000 1.360 184 F HN 0.302 nan 8.300 nan 0.000 0.469 185 T N 0.592 115.174 114.554 0.047 0.000 2.912 185 T HA 0.676 5.027 4.350 0.001 0.000 0.299 185 T C -0.884 173.816 174.700 0.000 0.000 1.052 185 T CA -0.459 61.588 62.100 -0.088 0.000 0.996 185 T CB 1.949 70.774 68.868 -0.072 0.000 1.070 185 T HN 1.059 nan 8.240 nan 0.000 0.465 186 T N 0.613 115.085 114.554 -0.136 0.000 2.647 186 T HA 0.731 5.082 4.350 0.001 0.000 0.302 186 T C -1.320 173.227 174.700 -0.255 0.000 1.389 186 T CA -0.199 61.832 62.100 -0.116 0.000 1.037 186 T CB 1.109 69.970 68.868 -0.012 0.000 1.755 186 T HN 0.874 nan 8.240 nan 0.000 0.467 187 T N -0.932 113.498 114.554 -0.207 0.000 2.924 187 T HA 0.815 5.166 4.350 0.001 0.000 0.291 187 T C -1.036 173.549 174.700 -0.191 0.000 1.045 187 T CA -0.686 61.285 62.100 -0.216 0.000 1.015 187 T CB 1.459 70.257 68.868 -0.117 0.000 1.103 187 T HN 0.837 nan 8.240 nan 0.000 0.496 188 V N 1.617 121.449 119.914 -0.137 0.000 2.888 188 V HA 0.536 4.656 4.120 0.001 0.000 0.309 188 V C -0.901 175.245 176.094 0.087 0.000 1.114 188 V CA -0.695 61.620 62.300 0.026 0.000 0.940 188 V CB 1.541 33.395 31.823 0.051 0.000 1.021 188 V HN 1.087 nan 8.190 nan 0.000 0.426 189 N N 3.783 122.567 118.700 0.139 0.000 2.708 189 N HA -0.231 4.509 4.740 0.001 0.000 0.249 189 N C 0.786 176.332 175.510 0.060 0.000 1.097 189 N CA 1.620 54.735 53.050 0.109 0.000 0.710 189 N CB -1.190 37.375 38.487 0.131 0.000 1.032 189 N HN 0.971 nan 8.380 nan 0.000 0.551 190 Q N -3.394 116.431 119.800 0.042 0.000 2.108 190 Q HA -0.369 3.972 4.340 0.001 0.000 0.173 190 Q C 0.494 176.492 176.000 -0.003 0.000 2.879 190 Q CA 2.284 58.097 55.803 0.018 0.000 0.364 190 Q CB -1.345 27.407 28.738 0.024 0.000 0.359 190 Q HN 0.953 nan 8.270 nan 0.000 0.457 191 N N -0.206 118.495 118.700 0.002 0.000 2.273 191 N HA 0.361 5.102 4.740 0.001 0.000 0.231 191 N C -0.632 174.858 175.510 -0.033 0.000 1.134 191 N CA -0.270 52.772 53.050 -0.013 0.000 0.856 191 N CB 0.972 39.461 38.487 0.004 0.000 1.068 191 N HN -0.061 nan 8.380 nan 0.000 0.510 192 V N 1.047 120.929 119.914 -0.053 0.000 2.483 192 V HA 0.248 4.368 4.120 0.001 0.000 0.297 192 V C -0.691 175.263 176.094 -0.233 0.000 1.027 192 V CA -0.939 61.297 62.300 -0.107 0.000 0.855 192 V CB 1.369 33.178 31.823 -0.024 0.000 0.995 192 V HN 0.281 nan 8.190 nan 0.000 0.424 193 N N 2.393 120.870 118.700 -0.372 0.000 2.499 193 N HA 0.598 5.338 4.740 0.001 0.000 0.281 193 N C -0.964 174.108 175.510 -0.731 0.000 1.098 193 N CA -0.306 52.389 53.050 -0.593 0.000 0.979 193 N CB 2.350 40.326 38.487 -0.851 0.000 1.121 193 N HN 0.472 nan 8.380 nan 0.000 0.466 194 V N 1.847 121.373 119.914 -0.647 0.000 2.638 194 V HA 0.492 4.612 4.120 0.001 0.000 0.306 194 V C -0.953 174.827 176.094 -0.523 0.000 1.052 194 V CA -0.164 61.770 62.300 -0.610 0.000 0.885 194 V CB 2.029 33.431 31.823 -0.703 0.000 0.999 194 V HN 0.642 nan 8.190 nan 0.000 0.424 195 T N 5.907 120.193 114.554 -0.446 0.000 2.812 195 T HA 0.678 5.028 4.350 0.001 0.000 0.282 195 T C -0.948 173.479 174.700 -0.455 0.000 0.990 195 T CA -0.346 61.533 62.100 -0.368 0.000 0.960 195 T CB 1.508 70.332 68.868 -0.073 0.000 0.948 195 T HN 0.601 nan 8.240 nan 0.000 0.438 196 V N 3.905 123.350 119.914 -0.781 0.000 2.531 196 V HA 0.487 4.607 4.120 0.001 0.000 0.301 196 V C -0.399 175.397 176.094 -0.497 0.000 1.034 196 V CA -0.862 61.002 62.300 -0.726 0.000 0.865 196 V CB 1.908 32.947 31.823 -1.306 0.000 0.995 196 V HN 0.716 nan 8.190 nan 0.000 0.424 197 Q N 3.503 123.228 119.800 -0.125 0.000 2.400 197 Q HA 0.356 4.696 4.340 0.001 0.000 0.255 197 Q C -1.307 174.775 176.000 0.138 0.000 1.008 197 Q CA -0.102 55.695 55.803 -0.010 0.000 0.841 197 Q CB 1.472 30.225 28.738 0.025 0.000 1.220 197 Q HN 0.853 nan 8.270 nan 0.000 0.474 198 D N 3.629 124.095 120.400 0.110 0.000 2.945 198 D HA 0.164 4.804 4.640 0.001 0.000 0.369 198 D C -0.932 175.472 176.300 0.172 0.000 1.294 198 D CA -0.187 53.893 54.000 0.133 0.000 0.778 198 D CB 0.283 41.181 40.800 0.162 0.000 1.188 198 D HN 0.316 nan 8.370 nan 0.000 0.479 199 K N 1.662 122.116 120.400 0.090 0.000 2.142 199 K HA 0.099 4.419 4.320 0.001 0.000 0.250 199 K C 0.402 176.988 176.600 -0.023 0.000 1.148 199 K CA -0.418 55.862 56.287 -0.011 0.000 1.040 199 K CB 0.017 32.501 32.500 -0.027 0.000 1.569 199 K HN 0.410 nan 8.250 nan 0.000 0.361 200 Y N 1.194 121.497 120.300 0.004 0.000 2.546 200 Y HA 0.011 4.561 4.550 0.001 0.000 0.287 200 Y C 0.438 176.356 175.900 0.029 0.000 1.158 200 Y CA -0.063 58.036 58.100 -0.002 0.000 1.307 200 Y CB -0.057 38.395 38.460 -0.012 0.000 1.036 200 Y HN 0.181 nan 8.280 nan 0.000 0.532 201 K N 0.695 120.851 120.400 -0.408 0.000 3.309 201 K HA 0.522 4.843 4.320 0.001 0.000 0.187 201 K C -1.074 175.441 176.600 -0.141 0.000 1.085 201 K CA -0.339 55.819 56.287 -0.215 0.000 0.867 201 K CB 0.361 32.697 32.500 -0.274 0.000 0.846 201 K HN 0.140 nan 8.250 nan 0.000 0.522 202 V N -1.602 118.260 119.914 -0.087 0.000 3.103 202 V HA 0.502 4.623 4.120 0.001 0.000 0.318 202 V C -0.309 175.779 176.094 -0.010 0.000 1.114 202 V CA -1.269 60.999 62.300 -0.052 0.000 1.020 202 V CB 1.263 33.052 31.823 -0.056 0.000 1.085 202 V HN 0.576 nan 8.190 nan 0.000 0.446 203 N N 0.088 118.793 118.700 0.009 0.000 2.371 203 N HA 0.038 4.779 4.740 0.001 0.000 0.243 203 N C 0.598 176.147 175.510 0.066 0.000 1.287 203 N CA 0.235 53.315 53.050 0.050 0.000 0.911 203 N CB 0.101 38.620 38.487 0.052 0.000 1.142 203 N HN 0.861 nan 8.380 nan 0.000 0.451 204 Y N 0.263 120.561 120.300 -0.002 0.000 2.069 204 Y HA -0.322 4.229 4.550 0.001 0.000 0.278 204 Y C 1.435 177.331 175.900 -0.006 0.000 1.175 204 Y CA 2.354 60.452 58.100 -0.004 0.000 1.134 204 Y CB -0.314 38.142 38.460 -0.007 0.000 0.965 204 Y HN 0.632 nan 8.280 nan 0.000 0.498 205 D N -0.264 120.270 120.400 0.223 0.000 2.123 205 D HA -0.214 4.427 4.640 0.001 0.000 0.196 205 D C 2.048 178.350 176.300 0.002 0.000 0.992 205 D CA 1.752 55.826 54.000 0.124 0.000 0.833 205 D CB -0.389 40.481 40.800 0.116 0.000 0.954 205 D HN 0.585 nan 8.370 nan 0.000 0.455 206 E N 1.192 121.389 120.200 -0.005 0.000 2.110 206 E HA -0.211 4.139 4.350 0.001 0.000 0.193 206 E C 1.883 178.447 176.600 -0.060 0.000 0.988 206 E CA 1.373 57.758 56.400 -0.026 0.000 0.804 206 E CB 0.033 29.723 29.700 -0.017 0.000 0.745 206 E HN -0.068 nan 8.360 nan 0.000 0.458 207 K N 0.066 120.405 120.400 -0.102 0.000 2.026 207 K HA -0.061 4.259 4.320 0.001 0.000 0.208 207 K C 1.982 178.489 176.600 -0.155 0.000 1.048 207 K CA 1.650 57.859 56.287 -0.130 0.000 0.929 207 K CB -0.684 31.709 32.500 -0.179 0.000 0.713 207 K HN 0.130 nan 8.250 nan 0.000 0.439 208 V N 1.438 121.210 119.914 -0.235 0.000 2.343 208 V HA -0.231 3.890 4.120 0.001 0.000 0.247 208 V C 2.483 178.522 176.094 -0.092 0.000 1.051 208 V CA 2.175 64.362 62.300 -0.188 0.000 1.036 208 V CB -0.508 31.191 31.823 -0.206 0.000 0.654 208 V HN 0.459 nan 8.190 nan 0.000 0.451 209 K N -0.094 120.266 120.400 -0.067 0.000 2.097 209 K HA -0.153 4.168 4.320 0.001 0.000 0.205 209 K C 2.282 178.856 176.600 -0.043 0.000 1.050 209 K CA 1.711 57.973 56.287 -0.042 0.000 0.938 209 K CB -0.136 32.348 32.500 -0.027 0.000 0.718 209 K HN 0.451 nan 8.250 nan 0.000 0.442 210 S N 1.064 116.737 115.700 -0.046 0.000 2.368 210 S HA -0.064 4.407 4.470 0.001 0.000 0.224 210 S C 1.865 176.444 174.600 -0.036 0.000 1.029 210 S CA 1.139 59.317 58.200 -0.036 0.000 0.988 210 S CB -0.181 63.002 63.200 -0.028 0.000 0.838 210 S HN 0.272 nan 8.310 nan 0.000 0.462 211 I N 1.418 121.964 120.570 -0.041 0.000 2.142 211 I HA -0.224 3.946 4.170 0.001 0.000 0.240 211 I C 2.373 178.462 176.117 -0.047 0.000 1.078 211 I CA 1.286 62.565 61.300 -0.034 0.000 1.343 211 I CB -0.280 37.697 38.000 -0.039 0.000 1.046 211 I HN 0.205 nan 8.210 nan 0.000 0.405 212 K N 0.491 120.861 120.400 -0.050 0.000 2.057 212 K HA -0.181 4.140 4.320 0.001 0.000 0.207 212 K C 1.758 178.321 176.600 -0.062 0.000 1.049 212 K CA 1.519 57.775 56.287 -0.052 0.000 0.931 212 K CB -0.174 32.300 32.500 -0.042 0.000 0.714 212 K HN 0.266 nan 8.250 nan 0.000 0.440 213 D N 0.105 120.471 120.400 -0.056 0.000 2.097 213 D HA -0.113 4.527 4.640 0.001 0.000 0.195 213 D C 1.865 178.114 176.300 -0.085 0.000 0.989 213 D CA 1.369 55.332 54.000 -0.061 0.000 0.827 213 D CB -0.327 40.446 40.800 -0.046 0.000 0.966 213 D HN 0.119 nan 8.370 nan 0.000 0.456 214 T N 0.641 115.144 114.554 -0.084 0.000 2.867 214 T HA -0.081 4.270 4.350 0.001 0.000 0.268 214 T C 1.929 176.512 174.700 -0.195 0.000 1.057 214 T CA 0.649 62.679 62.100 -0.116 0.000 1.136 214 T CB -0.068 68.758 68.868 -0.071 0.000 0.874 214 T HN 0.113 nan 8.240 nan 0.000 0.466 215 M N 0.766 120.277 119.600 -0.149 0.000 2.254 215 M HA -0.083 4.397 4.480 0.001 0.000 0.265 215 M C 1.444 177.631 176.300 -0.188 0.000 1.066 215 M CA 1.382 56.580 55.300 -0.169 0.000 1.123 215 M CB -0.014 32.524 32.600 -0.102 0.000 1.388 215 M HN -0.001 nan 8.290 nan 0.000 0.425 216 D N 0.305 120.617 120.400 -0.147 0.000 2.117 216 D HA -0.224 4.416 4.640 0.001 0.000 0.197 216 D C 1.724 177.921 176.300 -0.172 0.000 0.987 216 D CA 1.545 55.467 54.000 -0.130 0.000 0.829 216 D CB -0.337 40.408 40.800 -0.092 0.000 0.961 216 D HN 0.601 nan 8.370 nan 0.000 0.460 217 E N 0.187 120.259 120.200 -0.213 0.000 2.106 217 E HA -0.137 4.214 4.350 0.001 0.000 0.192 217 E C 1.564 177.904 176.600 -0.434 0.000 0.984 217 E CA 1.264 57.513 56.400 -0.252 0.000 0.806 217 E CB 0.144 29.717 29.700 -0.212 0.000 0.750 217 E HN 0.078 nan 8.360 nan 0.000 0.458 218 T N 0.875 115.042 114.554 -0.645 0.000 2.737 218 T HA -0.093 4.258 4.350 0.001 0.000 0.265 218 T C 1.827 176.303 174.700 -0.373 0.000 1.038 218 T CA 1.461 63.053 62.100 -0.848 0.000 1.144 218 T CB -0.131 68.250 68.868 -0.811 0.000 0.866 218 T HN 0.220 nan 8.240 nan 0.000 0.434 219 M N 1.389 120.840 119.600 -0.248 0.000 2.279 219 M HA -0.029 4.452 4.480 0.001 0.000 0.264 219 M C 1.436 177.672 176.300 -0.105 0.000 1.062 219 M CA 1.025 56.242 55.300 -0.138 0.000 1.099 219 M CB -0.279 32.258 32.600 -0.105 0.000 1.394 219 M HN 0.124 nan 8.290 nan 0.000 0.426 220 N N 0.231 118.858 118.700 -0.122 0.000 2.336 220 N HA 0.002 4.743 4.740 0.001 0.000 0.189 220 N C 0.096 175.567 175.510 -0.064 0.000 1.113 220 N CA 0.455 53.457 53.050 -0.080 0.000 0.858 220 N CB 0.010 38.453 38.487 -0.074 0.000 0.970 220 N HN 0.241 nan 8.380 nan 0.000 0.471 221 N N 0.167 118.818 118.700 -0.082 0.000 2.644 221 N HA 0.063 4.804 4.740 0.001 0.000 0.313 221 N C 0.621 176.133 175.510 0.003 0.000 1.863 221 N CA -0.200 52.834 53.050 -0.028 0.000 0.918 221 N CB 0.205 38.683 38.487 -0.016 0.000 1.320 221 N HN -0.087 nan 8.380 nan 0.000 0.490 222 S N -0.916 114.782 115.700 -0.003 0.000 2.453 222 S HA -0.004 4.466 4.470 0.001 0.000 0.231 222 S C 1.072 175.698 174.600 0.043 0.000 1.005 222 S CA 0.720 58.931 58.200 0.018 0.000 0.949 222 S CB 0.019 63.224 63.200 0.008 0.000 0.774 222 S HN 0.224 nan 8.310 nan 0.000 0.510 223 E N 1.203 121.427 120.200 0.041 0.000 2.474 223 E HA 0.227 4.577 4.350 0.001 0.000 0.195 223 E C -0.270 176.364 176.600 0.056 0.000 1.039 223 E CA -0.036 56.392 56.400 0.047 0.000 0.881 223 E CB -0.068 29.654 29.700 0.036 0.000 0.970 223 E HN 0.377 nan 8.360 nan 0.000 0.486 224 D N 0.838 121.279 120.400 0.069 0.000 2.398 224 D HA 0.007 4.648 4.640 0.001 0.000 0.250 224 D C 0.772 177.122 176.300 0.084 0.000 1.287 224 D CA 0.099 54.148 54.000 0.082 0.000 0.992 224 D CB 0.280 41.148 40.800 0.113 0.000 1.071 224 D HN 0.163 nan 8.370 nan 0.000 0.514 225 L N 2.800 124.063 121.223 0.067 0.000 2.465 225 L HA -0.083 4.258 4.340 0.001 0.000 0.224 225 L C 1.596 178.498 176.870 0.054 0.000 1.145 225 L CA 0.472 55.352 54.840 0.068 0.000 0.834 225 L CB -0.314 41.783 42.059 0.064 0.000 0.944 225 L HN 0.334 nan 8.230 nan 0.000 0.451 226 N N -1.357 117.363 118.700 0.033 0.000 2.328 226 N HA -0.040 4.700 4.740 0.001 0.000 0.247 226 N C -0.295 175.172 175.510 -0.073 0.000 1.165 226 N CA -0.285 52.761 53.050 -0.007 0.000 0.873 226 N CB 0.011 38.489 38.487 -0.015 0.000 1.125 226 N HN 0.355 nan 8.380 nan 0.000 0.513 227 H N 0.133 119.102 119.070 -0.170 0.000 2.489 227 H HA 0.467 5.023 4.556 0.001 0.000 0.343 227 H C -1.317 173.720 175.328 -0.486 0.000 1.086 227 H CA -0.905 54.934 56.048 -0.349 0.000 1.198 227 H CB 1.580 31.124 29.762 -0.364 0.000 1.490 227 H HN 0.047 nan 8.280 nan 0.000 0.504 228 L N 6.016 127.008 121.223 -0.385 0.000 2.296 228 L HA 0.329 4.670 4.340 0.001 0.000 0.286 228 L C -1.831 174.656 176.870 -0.640 0.000 1.023 228 L CA -0.434 54.055 54.840 -0.584 0.000 0.812 228 L CB 0.355 42.009 42.059 -0.674 0.000 1.223 228 L HN 0.602 nan 8.230 nan 0.000 0.421 229 Y N 5.842 125.894 120.300 -0.414 0.000 2.328 229 Y HA 0.577 5.128 4.550 0.001 0.000 0.337 229 Y C -0.184 175.555 175.900 -0.268 0.000 0.966 229 Y CA -0.560 57.363 58.100 -0.295 0.000 1.136 229 Y CB 1.455 39.780 38.460 -0.226 0.000 1.170 229 Y HN 0.400 nan 8.280 nan 0.000 0.470 230 I N 4.040 124.585 120.570 -0.041 0.000 2.382 230 I HA 0.269 4.439 4.170 0.001 0.000 0.285 230 I C -0.606 175.570 176.117 0.098 0.000 1.007 230 I CA -0.658 60.679 61.300 0.063 0.000 1.142 230 I CB 1.228 39.299 38.000 0.118 0.000 1.289 230 I HN 0.540 nan 8.210 nan 0.000 0.453 231 N N 6.834 125.581 118.700 0.078 0.000 2.518 231 N HA 0.368 5.109 4.740 0.001 0.000 0.254 231 N C -1.328 174.225 175.510 0.072 0.000 0.979 231 N CA -0.416 52.690 53.050 0.094 0.000 0.930 231 N CB 0.895 39.406 38.487 0.041 0.000 1.152 231 N HN 0.225 nan 8.380 nan 0.000 0.505 232 F N 1.212 121.209 119.950 0.078 0.000 2.421 232 F HA 0.174 4.701 4.527 0.001 0.000 0.358 232 F C 2.023 177.835 175.800 0.020 0.000 1.115 232 F CA -0.375 57.667 58.000 0.071 0.000 1.160 232 F CB 1.266 40.321 39.000 0.091 0.000 1.123 232 F HN 0.406 nan 8.300 nan 0.000 0.508 233 T N -1.990 112.647 114.554 0.138 0.000 3.100 233 T HA 0.043 4.393 4.350 0.001 0.000 0.253 233 T C 0.749 175.487 174.700 0.062 0.000 1.118 233 T CA 0.082 62.226 62.100 0.073 0.000 1.058 233 T CB -0.411 68.486 68.868 0.049 0.000 0.953 233 T HN 0.424 nan 8.240 nan 0.000 0.515 234 S N 1.478 117.225 115.700 0.078 0.000 2.585 234 S HA 0.591 5.061 4.470 0.001 0.000 0.273 234 S C -0.587 174.018 174.600 0.010 0.000 1.339 234 S CA -0.941 57.268 58.200 0.015 0.000 1.028 234 S CB 1.083 64.171 63.200 -0.186 0.000 0.906 234 S HN 0.306 nan 8.310 nan 0.000 0.528 235 L N 1.895 123.151 121.223 0.055 0.000 2.401 235 L HA 0.567 4.908 4.340 0.001 0.000 0.266 235 L C 0.067 177.033 176.870 0.160 0.000 0.991 235 L CA -0.222 54.673 54.840 0.092 0.000 0.818 235 L CB 2.176 44.271 42.059 0.059 0.000 1.321 235 L HN 1.031 nan 8.230 nan 0.000 0.413 236 S N 1.894 117.725 115.700 0.218 0.000 2.579 236 S HA 0.333 4.803 4.470 0.001 0.000 0.275 236 S C 0.337 175.051 174.600 0.190 0.000 1.345 236 S CA -0.286 58.072 58.200 0.264 0.000 1.031 236 S CB 0.808 64.217 63.200 0.348 0.000 0.892 236 S HN 0.802 nan 8.310 nan 0.000 0.529 237 S N 1.264 117.076 115.700 0.187 0.000 2.572 237 S HA 0.391 4.861 4.470 0.001 0.000 0.279 237 S C 1.274 175.865 174.600 -0.016 0.000 1.341 237 S CA -0.127 58.102 58.200 0.049 0.000 1.043 237 S CB 0.086 63.276 63.200 -0.015 0.000 0.887 237 S HN 1.008 nan 8.310 nan 0.000 0.516 238 G N 1.398 110.109 108.800 -0.148 0.000 2.986 238 G HA2 0.422 4.382 3.960 0.001 0.000 0.213 238 G HA3 0.422 4.382 3.960 0.001 0.000 0.213 238 G C 1.018 175.674 174.900 -0.407 0.000 1.156 238 G CA 0.300 45.322 45.100 -0.130 0.000 0.763 238 G HN 1.667 nan 8.290 nan 0.000 0.547 239 G N -0.449 107.779 108.800 -0.953 0.000 2.195 239 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 239 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 239 G C 0.583 175.099 174.900 -0.640 0.000 0.984 239 G CA 1.110 45.312 45.100 -1.496 0.000 0.633 239 G HN 1.412 nan 8.290 nan 0.000 0.525 240 T N -3.039 111.312 114.554 -0.338 0.000 2.927 240 T HA 0.800 5.150 4.350 0.001 0.000 0.286 240 T C 1.429 176.045 174.700 -0.140 0.000 1.040 240 T CA 0.424 62.444 62.100 -0.133 0.000 1.010 240 T CB 1.759 70.650 68.868 0.038 0.000 1.177 240 T HN 1.375 nan 8.240 nan 0.000 0.546 241 A N -0.823 121.932 122.820 -0.108 0.000 2.209 241 A HA 0.169 4.490 4.320 0.001 0.000 0.212 241 A C 1.287 178.560 177.584 -0.518 0.000 1.158 241 A CA 0.192 52.038 52.037 -0.317 0.000 0.742 241 A CB -0.993 17.778 19.000 -0.381 0.000 0.790 241 A HN 0.896 nan 8.150 nan 0.000 0.472 242 W N -0.214 121.021 121.300 -0.108 0.000 3.177 242 W HA 0.182 4.842 4.660 0.001 0.000 0.309 242 W C 0.754 177.211 176.519 -0.104 0.000 1.224 242 W CA 0.386 57.669 57.345 -0.104 0.000 1.718 242 W CB 0.179 29.584 29.460 -0.093 0.000 1.078 242 W HN 0.578 nan 8.180 nan 0.000 0.618 243 N N -0.782 117.938 118.700 0.033 0.000 2.387 243 N HA 0.082 4.823 4.740 0.001 0.000 0.259 243 N C -0.139 175.336 175.510 -0.059 0.000 1.369 243 N CA -0.100 52.953 53.050 0.005 0.000 0.867 243 N CB -0.647 37.853 38.487 0.023 0.000 1.341 243 N HN -0.154 nan 8.380 nan 0.000 0.495 244 S N -0.177 115.457 115.700 -0.110 0.000 2.624 244 S HA 0.380 4.851 4.470 0.001 0.000 0.263 244 S C -1.293 173.291 174.600 -0.026 0.000 1.287 244 S CA -0.908 57.227 58.200 -0.110 0.000 0.990 244 S CB 1.336 64.448 63.200 -0.146 0.000 0.950 244 S HN -0.001 nan 8.310 nan 0.000 0.561 245 P HA -0.103 nan 4.420 nan 0.000 0.218 245 P C 1.617 178.968 177.300 0.084 0.000 1.149 245 P CA 1.349 64.552 63.100 0.172 0.000 0.817 245 P CB -0.126 31.773 31.700 0.332 0.000 0.785 246 S N 0.523 116.160 115.700 -0.105 0.000 2.368 246 S HA -0.121 4.349 4.470 0.001 0.000 0.225 246 S C 2.202 176.554 174.600 -0.414 0.000 1.030 246 S CA 2.093 59.930 58.200 -0.605 0.000 0.999 246 S CB -0.947 61.876 63.200 -0.628 0.000 0.844 246 S HN 0.343 nan 8.310 nan 0.000 0.459 247 S N 0.255 115.782 115.700 -0.288 0.000 2.371 247 S HA -0.019 4.451 4.470 0.001 0.000 0.224 247 S C 2.119 176.587 174.600 -0.220 0.000 1.029 247 S CA 1.358 59.386 58.200 -0.286 0.000 0.978 247 S CB -1.061 61.993 63.200 -0.242 0.000 0.833 247 S HN 0.490 nan 8.310 nan 0.000 0.466 248 S N 2.109 117.750 115.700 -0.099 0.000 2.356 248 S HA -0.011 4.460 4.470 0.001 0.000 0.223 248 S C 2.166 176.729 174.600 -0.061 0.000 1.032 248 S CA 1.304 59.512 58.200 0.013 0.000 1.005 248 S CB -0.964 62.277 63.200 0.068 0.000 0.867 248 S HN 0.762 nan 8.310 nan 0.000 0.449 249 A N 1.128 123.879 122.820 -0.115 0.000 1.972 249 A HA -0.059 4.261 4.320 0.001 0.000 0.219 249 A C 2.364 179.648 177.584 -0.501 0.000 1.169 249 A CA 2.110 54.068 52.037 -0.131 0.000 0.635 249 A CB -1.114 17.945 19.000 0.097 0.000 0.810 249 A HN 0.810 nan 8.150 nan 0.000 0.446 250 S N 0.208 115.313 115.700 -0.992 0.000 2.442 250 S HA -0.148 4.322 4.470 0.001 0.000 0.236 250 S C 1.893 176.005 174.600 -0.814 0.000 1.007 250 S CA 1.824 58.981 58.200 -1.739 0.000 0.965 250 S CB -0.553 61.708 63.200 -1.565 0.000 0.773 250 S HN 0.919 nan 8.310 nan 0.000 0.504 251 S N 1.018 116.490 115.700 -0.381 0.000 2.502 251 S HA 0.295 4.766 4.470 0.001 0.000 0.228 251 S C 1.793 176.388 174.600 -0.008 0.000 1.061 251 S CA 0.121 58.241 58.200 -0.134 0.000 0.935 251 S CB -0.753 62.434 63.200 -0.022 0.000 0.809 251 S HN 0.473 nan 8.310 nan 0.000 0.510 252 I N 2.734 123.307 120.570 0.006 0.000 2.202 252 I HA -0.135 4.035 4.170 0.001 0.000 0.242 252 I C 2.298 178.413 176.117 -0.002 0.000 1.091 252 I CA 1.066 62.361 61.300 -0.008 0.000 1.368 252 I CB -0.581 37.378 38.000 -0.068 0.000 1.058 252 I HN 0.269 nan 8.210 nan 0.000 0.410 253 N N 1.034 119.741 118.700 0.011 0.000 2.043 253 N HA -0.150 4.591 4.740 0.001 0.000 0.193 253 N C -0.737 174.818 175.510 0.074 0.000 1.037 253 N CA 1.649 54.748 53.050 0.081 0.000 0.851 253 N CB -1.816 36.792 38.487 0.201 0.000 1.027 253 N HN 0.249 nan 8.380 nan 0.000 0.422 254 P HA -0.073 nan 4.420 nan 0.000 0.218 254 P C 1.311 178.631 177.300 0.033 0.000 1.149 254 P CA 1.106 64.246 63.100 0.065 0.000 0.817 254 P CB 0.085 31.827 31.700 0.071 0.000 0.785 255 E N 0.030 120.244 120.200 0.024 0.000 2.031 255 E HA -0.163 4.187 4.350 0.001 0.000 0.193 255 E C 1.875 178.480 176.600 0.008 0.000 0.994 255 E CA 1.365 57.777 56.400 0.020 0.000 0.800 255 E CB -0.996 28.723 29.700 0.031 0.000 0.752 255 E HN -0.010 nan 8.360 nan 0.000 0.447 256 I N 0.948 121.520 120.570 0.004 0.000 2.252 256 I HA -0.131 4.039 4.170 0.001 0.000 0.245 256 I C 2.385 178.498 176.117 -0.008 0.000 1.102 256 I CA 1.313 62.610 61.300 -0.006 0.000 1.385 256 I CB -1.753 36.244 38.000 -0.005 0.000 1.064 256 I HN 0.207 nan 8.210 nan 0.000 0.414 257 A N 1.020 123.839 122.820 -0.001 0.000 1.940 257 A HA -0.252 4.069 4.320 0.001 0.000 0.219 257 A C 2.228 179.801 177.584 -0.018 0.000 1.176 257 A CA 1.971 53.998 52.037 -0.018 0.000 0.631 257 A CB -0.970 18.018 19.000 -0.020 0.000 0.814 257 A HN 0.540 nan 8.150 nan 0.000 0.446 258 N N -0.271 118.426 118.700 -0.006 0.000 2.188 258 N HA -0.174 4.566 4.740 0.001 0.000 0.184 258 N C 0.916 176.420 175.510 -0.010 0.000 1.018 258 N CA 1.489 54.536 53.050 -0.005 0.000 0.858 258 N CB -0.234 38.256 38.487 0.004 0.000 0.989 258 N HN 0.387 nan 8.380 nan 0.000 0.426 259 D N 1.183 121.576 120.400 -0.012 0.000 2.092 259 D HA -0.125 4.516 4.640 0.001 0.000 0.193 259 D C 2.104 178.391 176.300 -0.021 0.000 0.994 259 D CA 0.879 54.869 54.000 -0.017 0.000 0.828 259 D CB -0.282 40.505 40.800 -0.021 0.000 0.963 259 D HN 0.405 nan 8.370 nan 0.000 0.450 260 I N 0.716 121.271 120.570 -0.024 0.000 2.226 260 I HA -0.240 3.930 4.170 0.001 0.000 0.245 260 I C 2.496 178.599 176.117 -0.023 0.000 1.100 260 I CA 0.967 62.251 61.300 -0.027 0.000 1.374 260 I CB -0.203 37.778 38.000 -0.033 0.000 1.057 260 I HN -0.049 nan 8.210 nan 0.000 0.413 261 K N 0.509 120.896 120.400 -0.022 0.000 2.057 261 K HA -0.219 4.102 4.320 0.001 0.000 0.207 261 K C 2.269 178.862 176.600 -0.012 0.000 1.049 261 K CA 1.344 57.620 56.287 -0.017 0.000 0.931 261 K CB 0.107 32.597 32.500 -0.016 0.000 0.714 261 K HN 0.233 nan 8.250 nan 0.000 0.440 262 Q N 0.487 120.280 119.800 -0.011 0.000 2.123 262 Q HA -0.094 4.246 4.340 0.001 0.000 0.199 262 Q C 1.821 177.814 176.000 -0.011 0.000 0.966 262 Q CA 1.368 57.166 55.803 -0.009 0.000 0.845 262 Q CB 0.034 28.767 28.738 -0.008 0.000 0.907 262 Q HN 0.336 nan 8.270 nan 0.000 0.439 263 K N 0.598 120.989 120.400 -0.015 0.000 2.116 263 K HA -0.048 4.273 4.320 0.001 0.000 0.203 263 K C 0.463 177.055 176.600 -0.014 0.000 1.052 263 K CA 0.433 56.710 56.287 -0.016 0.000 0.952 263 K CB 0.016 32.503 32.500 -0.023 0.000 0.729 263 K HN 0.117 nan 8.250 nan 0.000 0.446 264 N N 0.754 119.446 118.700 -0.014 0.000 2.727 264 N HA -0.096 4.644 4.740 0.001 0.000 0.251 264 N C -2.640 172.864 175.510 -0.009 0.000 1.040 264 N CA 0.142 53.187 53.050 -0.010 0.000 0.712 264 N CB -0.507 37.977 38.487 -0.005 0.000 0.912 264 N HN 0.164 nan 8.380 nan 0.000 0.545 265 P HA 0.150 nan 4.420 nan 0.000 0.273 265 P C 0.652 177.949 177.300 -0.005 0.000 1.250 265 P CA 0.107 63.197 63.100 -0.016 0.000 0.793 265 P CB 0.547 32.229 31.700 -0.029 0.000 1.011 266 T N -3.114 111.439 114.554 -0.001 0.000 3.086 266 T HA 0.218 4.568 4.350 0.001 0.000 0.250 266 T C 0.668 175.383 174.700 0.026 0.000 1.074 266 T CA -0.196 61.914 62.100 0.016 0.000 0.988 266 T CB 0.060 68.939 68.868 0.019 0.000 0.988 266 T HN 0.595 nan 8.240 nan 0.000 0.530 267 R N 0.378 120.883 120.500 0.008 0.000 2.563 267 R HA 0.449 4.790 4.340 0.001 0.000 0.262 267 R C -0.488 175.798 176.300 -0.023 0.000 1.128 267 R CA -0.374 55.737 56.100 0.018 0.000 0.969 267 R CB 1.536 31.852 30.300 0.027 0.000 1.251 267 R HN 0.075 nan 8.270 nan 0.000 0.442 268 V N 0.671 120.585 119.914 -0.001 0.000 3.382 268 V HA 0.684 4.805 4.120 0.001 0.000 0.296 268 V C 0.703 176.794 176.094 -0.006 0.000 1.529 268 V CA 0.606 62.886 62.300 -0.034 0.000 1.048 268 V CB 0.016 31.825 31.823 -0.022 0.000 0.878 268 V HN 1.223 nan 8.190 nan 0.000 0.442 269 G N 0.109 108.958 108.800 0.081 0.000 2.627 269 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 269 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 269 G C -1.051 174.070 174.900 0.368 0.000 1.331 269 G CA -0.192 45.014 45.100 0.177 0.000 0.891 269 G HN 0.533 nan 8.290 nan 0.000 0.539 270 W N 0.669 121.995 121.300 0.045 0.000 2.367 270 W HA 0.551 5.212 4.660 0.001 0.000 0.329 270 W C 0.291 176.777 176.519 -0.056 0.000 1.066 270 W CA -1.112 56.239 57.345 0.010 0.000 1.435 270 W CB 0.772 30.237 29.460 0.008 0.000 1.296 270 W HN 0.417 nan 8.180 nan 0.000 0.401 271 V N 6.895 126.882 119.914 0.121 0.000 2.334 271 V HA 0.215 4.336 4.120 0.001 0.000 0.267 271 V C 0.280 176.341 176.094 -0.055 0.000 1.040 271 V CA -0.664 61.648 62.300 0.019 0.000 0.866 271 V CB 0.322 32.161 31.823 0.026 0.000 1.019 271 V HN 0.093 nan 8.190 nan 0.000 0.468 272 I N 6.178 126.645 120.570 -0.171 0.000 2.304 272 I HA 0.429 4.600 4.170 0.001 0.000 0.291 272 I C 0.259 176.335 176.117 -0.069 0.000 1.018 272 I CA -0.218 60.939 61.300 -0.237 0.000 1.260 272 I CB 0.966 38.549 38.000 -0.695 0.000 1.390 272 I HN 0.809 nan 8.210 nan 0.000 0.475 273 Q N 4.217 124.030 119.800 0.021 0.000 2.416 273 Q HA 0.624 4.964 4.340 0.001 0.000 0.279 273 Q C -1.352 174.751 176.000 0.171 0.000 1.101 273 Q CA -0.986 54.883 55.803 0.110 0.000 0.830 273 Q CB 2.300 31.116 28.738 0.130 0.000 1.402 273 Q HN 0.359 nan 8.270 nan 0.000 0.445 274 D N -0.000 120.538 120.400 0.231 0.000 2.294 274 D HA 0.223 4.863 4.640 0.001 0.000 0.250 274 D C -0.862 175.657 176.300 0.365 0.000 1.058 274 D CA -0.048 54.126 54.000 0.290 0.000 0.950 274 D CB 0.341 41.377 40.800 0.394 0.000 1.158 274 D HN 0.567 nan 8.370 nan 0.000 0.453 275 Y N -0.322 120.092 120.300 0.190 0.000 2.976 275 Y HA -0.239 4.312 4.550 0.001 0.000 0.184 275 Y C 0.401 176.404 175.900 0.171 0.000 1.493 275 Y CA 0.048 58.267 58.100 0.199 0.000 0.851 275 Y CB -1.257 37.419 38.460 0.360 0.000 1.355 275 Y HN 0.288 nan 8.280 nan 0.000 0.382 276 I N 3.049 123.687 120.570 0.114 0.000 2.452 276 I HA 0.069 4.240 4.170 0.001 0.000 0.287 276 I C 0.424 176.563 176.117 0.037 0.000 1.079 276 I CA 0.244 61.530 61.300 -0.023 0.000 1.387 276 I CB 0.498 38.312 38.000 -0.309 0.000 1.404 276 I HN 0.671 nan 8.210 nan 0.000 0.522 277 N N 4.464 123.217 118.700 0.087 0.000 3.364 277 N HA 0.242 4.982 4.740 0.001 0.000 0.294 277 N C -1.077 174.497 175.510 0.107 0.000 1.562 277 N CA -0.844 52.256 53.050 0.083 0.000 0.862 277 N CB 0.862 39.338 38.487 -0.019 0.000 1.691 277 N HN 0.338 nan 8.380 nan 0.000 0.572 278 E N -1.006 119.212 120.200 0.031 0.000 2.989 278 E HA 0.274 4.624 4.350 0.001 0.000 0.207 278 E C -0.146 176.386 176.600 -0.113 0.000 0.989 278 E CA -0.177 56.235 56.400 0.020 0.000 1.186 278 E CB 0.519 30.270 29.700 0.084 0.000 1.141 278 E HN 0.413 nan 8.360 nan 0.000 0.454 279 K N 0.273 120.468 120.400 -0.341 0.000 2.108 279 K HA 0.079 4.399 4.320 0.001 0.000 0.204 279 K C 0.358 176.758 176.600 -0.334 0.000 1.036 279 K CA 0.629 56.621 56.287 -0.491 0.000 0.965 279 K CB 0.362 32.262 32.500 -1.000 0.000 0.804 279 K HN 0.106 nan 8.250 nan 0.000 0.454 280 W N 2.332 123.662 121.300 0.050 0.000 2.331 280 W HA 0.360 5.020 4.660 0.001 0.000 0.306 280 W C -0.405 176.122 176.519 0.013 0.000 1.162 280 W CA -0.828 56.534 57.345 0.028 0.000 1.232 280 W CB 0.492 29.968 29.460 0.027 0.000 1.235 280 W HN -0.088 nan 8.180 nan 0.000 0.479 281 S N 3.268 119.077 115.700 0.183 0.000 2.532 281 S HA 0.605 5.075 4.470 0.001 0.000 0.301 281 S C -2.140 172.506 174.600 0.076 0.000 1.083 281 S CA -1.030 57.221 58.200 0.085 0.000 1.025 281 S CB 1.712 64.936 63.200 0.040 0.000 1.056 281 S HN 0.167 nan 8.310 nan 0.000 0.494 282 P HA 0.262 nan 4.420 nan 0.000 0.270 282 P C -1.134 176.150 177.300 -0.027 0.000 1.223 282 P CA -0.377 62.716 63.100 -0.011 0.000 0.785 282 P CB 0.339 32.025 31.700 -0.023 0.000 0.923 283 L N 2.453 123.592 121.223 -0.141 0.000 2.265 283 L HA 0.145 4.486 4.340 0.001 0.000 0.288 283 L C 1.583 178.249 176.870 -0.340 0.000 1.058 283 L CA -0.634 54.047 54.840 -0.265 0.000 0.809 283 L CB 0.918 42.638 42.059 -0.565 0.000 1.179 283 L HN 0.392 nan 8.230 nan 0.000 0.429 284 L N 5.177 126.316 121.223 -0.140 0.000 1.971 284 L HA -0.269 4.071 4.340 0.001 0.000 0.215 284 L C 2.350 179.138 176.870 -0.136 0.000 1.072 284 L CA 2.291 57.088 54.840 -0.073 0.000 0.758 284 L CB -0.674 41.424 42.059 0.066 0.000 0.889 284 L HN 0.687 nan 8.230 nan 0.000 0.433 285 Y N -1.040 119.207 120.300 -0.088 0.000 2.256 285 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 285 Y C 2.283 178.041 175.900 -0.237 0.000 1.155 285 Y CA 1.486 59.495 58.100 -0.151 0.000 1.203 285 Y CB -1.514 36.860 38.460 -0.144 0.000 0.980 285 Y HN 0.380 nan 8.280 nan 0.000 0.530 286 Q N 0.290 119.618 119.800 -0.787 0.000 2.119 286 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 286 Q C 2.006 177.867 176.000 -0.231 0.000 0.972 286 Q CA 1.334 56.785 55.803 -0.587 0.000 0.847 286 Q CB -0.114 28.154 28.738 -0.784 0.000 0.903 286 Q HN 0.533 nan 8.270 nan 0.000 0.433 287 E N 0.395 120.465 120.200 -0.217 0.000 2.106 287 E HA -0.110 4.240 4.350 0.001 0.000 0.192 287 E C 2.207 178.749 176.600 -0.096 0.000 0.984 287 E CA 0.707 57.040 56.400 -0.112 0.000 0.806 287 E CB -0.176 29.467 29.700 -0.094 0.000 0.750 287 E HN 0.156 nan 8.360 nan 0.000 0.458 288 V N 1.576 121.420 119.914 -0.115 0.000 2.343 288 V HA -0.235 3.886 4.120 0.001 0.000 0.247 288 V C 2.407 178.397 176.094 -0.173 0.000 1.051 288 V CA 1.427 63.666 62.300 -0.102 0.000 1.036 288 V CB -0.434 31.342 31.823 -0.079 0.000 0.654 288 V HN 0.187 nan 8.190 nan 0.000 0.451 289 I N -0.496 119.902 120.570 -0.286 0.000 2.226 289 I HA -0.230 3.941 4.170 0.001 0.000 0.245 289 I C 2.661 178.662 176.117 -0.193 0.000 1.100 289 I CA 1.498 62.506 61.300 -0.487 0.000 1.374 289 I CB -0.364 37.284 38.000 -0.586 0.000 1.057 289 I HN 0.184 nan 8.210 nan 0.000 0.413 290 R N 0.664 121.121 120.500 -0.072 0.000 2.189 290 R HA -0.039 4.301 4.340 0.001 0.000 0.223 290 R C 2.094 178.390 176.300 -0.006 0.000 1.092 290 R CA 0.990 57.084 56.100 -0.009 0.000 0.989 290 R CB -0.286 30.022 30.300 0.014 0.000 0.876 290 R HN 0.321 nan 8.270 nan 0.000 0.457 291 A N 0.906 123.714 122.820 -0.021 0.000 2.239 291 A HA -0.035 4.286 4.320 0.001 0.000 0.209 291 A C 0.952 178.556 177.584 0.034 0.000 1.171 291 A CA 0.670 52.708 52.037 0.002 0.000 0.768 291 A CB -0.118 18.878 19.000 -0.005 0.000 0.790 291 A HN 0.227 nan 8.150 nan 0.000 0.478 292 N N 0.379 119.109 118.700 0.049 0.000 2.268 292 N HA -0.026 4.714 4.740 0.001 0.000 0.204 292 N C 1.259 176.825 175.510 0.093 0.000 1.124 292 N CA 0.600 53.713 53.050 0.104 0.000 0.838 292 N CB 0.197 38.794 38.487 0.184 0.000 0.994 292 N HN 0.783 nan 8.380 nan 0.000 0.489 293 K N 0.508 120.944 120.400 0.061 0.000 2.152 293 K HA -0.113 4.208 4.320 0.001 0.000 0.206 293 K C 1.768 178.398 176.600 0.050 0.000 1.048 293 K CA 1.658 57.976 56.287 0.050 0.000 0.933 293 K CB -0.263 32.256 32.500 0.032 0.000 0.721 293 K HN 0.039 nan 8.250 nan 0.000 0.447 294 S N 1.037 116.767 115.700 0.050 0.000 2.489 294 S HA 0.051 4.522 4.470 0.001 0.000 0.228 294 S C 1.910 176.544 174.600 0.056 0.000 0.995 294 S CA 0.163 58.390 58.200 0.046 0.000 0.934 294 S CB -0.394 62.830 63.200 0.040 0.000 0.771 294 S HN 0.309 nan 8.310 nan 0.000 0.522 295 L N 0.594 121.861 121.223 0.074 0.000 2.313 295 L HA 0.245 4.586 4.340 0.001 0.000 0.214 295 L C 1.254 178.167 176.870 0.072 0.000 1.119 295 L CA 0.353 55.242 54.840 0.083 0.000 0.809 295 L CB -0.516 41.611 42.059 0.114 0.000 0.933 295 L HN 0.317 nan 8.230 nan 0.000 0.449 296 I N 0.000 120.610 120.570 0.067 0.000 2.984 296 I HA 0.000 4.170 4.170 0.001 0.000 0.288 296 I CA 0.000 61.333 61.300 0.054 0.000 1.566 296 I CB 0.000 38.030 38.000 0.051 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494