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 2od2_1_A DATA FIRST_RESID -2 DATA SEQUENCE MASMSVSTAS TEMSVRKIAA HMKSNPNAKV IFMVGAGIST SCGIPDFRSP DATA SEQUENCE GTGLYHNLAR LKLPYPEAVF DVDFFQSDPL PFYTLAKELY PGNFRPSKFH DATA SEQUENCE YLLKLFQDKD VLKRVYTQNF DTLERQAGVK DDLIIEAHGS FAHCHCIGCG DATA SEQUENCE KVYPPQVFKS KLAEHPIKDF VKCDVCGELV KPAIVFFGED LPDSFSETWL DATA SEQUENCE NDSEWLREKI TTXXXXXQQP LVIVVGTSLA VYPFASLPEE IPRKVKRVLC DATA SEQUENCE NLETVGDFKA NKRPTDLIVH QYSDEFAEQL VEELGWQEDF EKILTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.331 176.300 0.051 0.000 1.140 -2 M CA 0.000 55.335 55.300 0.059 0.000 0.988 -2 M CB 0.000 32.629 32.600 0.049 0.000 1.302 -1 A N 1.532 124.371 122.820 0.033 0.000 2.477 -1 A HA 0.584 4.904 4.320 0.001 0.000 0.246 -1 A C 0.374 177.971 177.584 0.023 0.000 1.078 -1 A CA 0.602 52.658 52.037 0.031 0.000 0.770 -1 A CB -0.065 18.947 19.000 0.021 0.000 1.011 -1 A HN 0.570 nan 8.150 nan 0.000 0.494 0 S N 2.054 117.778 115.700 0.041 0.000 2.671 0 S HA 0.853 5.324 4.470 0.001 0.000 0.299 0 S C -0.367 174.264 174.600 0.052 0.000 1.116 0 S CA -0.513 57.702 58.200 0.026 0.000 0.912 0 S CB 1.506 64.741 63.200 0.058 0.000 1.130 0 S HN 1.291 nan 8.310 nan 0.000 0.501 1 M N 0.041 119.679 119.600 0.064 0.000 2.619 1 M HA 0.658 5.139 4.480 0.001 0.000 0.297 1 M C -0.365 176.086 176.300 0.250 0.000 1.229 1 M CA -0.682 54.693 55.300 0.125 0.000 0.860 1 M CB 1.872 34.526 32.600 0.091 0.000 1.741 1 M HN 0.589 nan 8.290 nan 0.000 0.462 2 S N 0.527 116.348 115.700 0.201 0.000 2.568 2 S HA 0.117 4.587 4.470 0.001 0.000 0.282 2 S C 0.774 175.494 174.600 0.200 0.000 1.338 2 S CA -0.356 57.958 58.200 0.191 0.000 1.045 2 S CB 1.098 64.361 63.200 0.104 0.000 0.873 2 S HN 0.662 nan 8.310 nan 0.000 0.516 3 V N 3.999 123.921 119.914 0.013 0.000 2.515 3 V HA 0.079 4.200 4.120 0.001 0.000 0.250 3 V C 0.881 176.941 176.094 -0.056 0.000 1.058 3 V CA 2.162 64.352 62.300 -0.184 0.000 1.064 3 V CB -0.292 31.137 31.823 -0.657 0.000 0.675 3 V HN 0.962 nan 8.190 nan 0.000 0.461 4 S N -3.051 112.634 115.700 -0.025 0.000 2.776 4 S HA 0.233 4.703 4.470 0.001 0.000 0.292 4 S C 0.802 175.410 174.600 0.014 0.000 1.187 4 S CA 0.405 58.600 58.200 -0.010 0.000 0.834 4 S CB 1.102 64.283 63.200 -0.032 0.000 1.199 4 S HN 0.096 nan 8.310 nan 0.000 0.514 5 T N 0.798 115.359 114.554 0.012 0.000 2.788 5 T HA 0.139 4.489 4.350 0.001 0.000 0.268 5 T C 1.006 175.717 174.700 0.019 0.000 1.044 5 T CA 1.309 63.420 62.100 0.018 0.000 1.139 5 T CB -1.321 67.555 68.868 0.013 0.000 0.867 5 T HN 1.183 nan 8.240 nan 0.000 0.454 6 A N 1.532 124.361 122.820 0.015 0.000 2.584 6 A HA 0.347 4.668 4.320 0.001 0.000 0.239 6 A C 0.592 178.192 177.584 0.026 0.000 1.043 6 A CA 0.243 52.292 52.037 0.020 0.000 0.756 6 A CB -0.119 18.893 19.000 0.021 0.000 0.963 6 A HN 0.426 nan 8.150 nan 0.000 0.511 7 S N 0.894 116.610 115.700 0.027 0.000 2.565 7 S HA 0.435 4.905 4.470 0.001 0.000 0.274 7 S C 1.300 175.921 174.600 0.034 0.000 1.309 7 S CA 0.102 58.321 58.200 0.032 0.000 1.043 7 S CB 0.473 63.690 63.200 0.028 0.000 0.939 7 S HN 1.140 nan 8.310 nan 0.000 0.504 8 T N 0.831 115.412 114.554 0.045 0.000 3.044 8 T HA 0.230 4.581 4.350 0.001 0.000 0.260 8 T C 1.197 175.927 174.700 0.051 0.000 1.019 8 T CA -0.060 62.072 62.100 0.053 0.000 0.921 8 T CB 0.008 68.925 68.868 0.083 0.000 1.053 8 T HN 0.579 nan 8.240 nan 0.000 0.533 9 E N 1.694 121.916 120.200 0.038 0.000 2.147 9 E HA -0.154 4.196 4.350 0.001 0.000 0.199 9 E C 1.863 178.472 176.600 0.015 0.000 1.005 9 E CA 1.513 57.926 56.400 0.022 0.000 0.810 9 E CB -0.369 29.341 29.700 0.016 0.000 0.736 9 E HN 0.371 nan 8.360 nan 0.000 0.460 10 M N -0.439 119.172 119.600 0.019 0.000 2.160 10 M HA -0.016 4.464 4.480 0.001 0.000 0.264 10 M C 2.351 178.663 176.300 0.020 0.000 1.073 10 M CA 1.216 56.525 55.300 0.015 0.000 1.142 10 M CB -0.963 31.645 32.600 0.013 0.000 1.358 10 M HN 0.017 nan 8.290 nan 0.000 0.422 11 S N 0.748 116.465 115.700 0.028 0.000 2.387 11 S HA -0.112 4.358 4.470 0.001 0.000 0.230 11 S C 2.129 176.760 174.600 0.052 0.000 1.035 11 S CA 1.406 59.629 58.200 0.037 0.000 1.014 11 S CB -0.483 62.739 63.200 0.036 0.000 0.836 11 S HN 0.275 nan 8.310 nan 0.000 0.466 12 V N 1.588 121.531 119.914 0.049 0.000 2.488 12 V HA -0.060 4.060 4.120 0.001 0.000 0.246 12 V C 2.435 178.523 176.094 -0.011 0.000 1.046 12 V CA 1.480 63.801 62.300 0.035 0.000 1.053 12 V CB -0.614 31.198 31.823 -0.017 0.000 0.679 12 V HN 0.394 nan 8.190 nan 0.000 0.458 13 R N 0.676 121.168 120.500 -0.014 0.000 2.139 13 R HA -0.225 4.116 4.340 0.001 0.000 0.243 13 R C 2.275 178.572 176.300 -0.004 0.000 1.145 13 R CA 1.707 57.794 56.100 -0.023 0.000 0.976 13 R CB -0.195 30.094 30.300 -0.019 0.000 0.866 13 R HN 0.476 nan 8.270 nan 0.000 0.449 14 K N 0.080 120.491 120.400 0.017 0.000 2.152 14 K HA -0.147 4.173 4.320 0.001 0.000 0.206 14 K C 2.041 178.671 176.600 0.051 0.000 1.048 14 K CA 1.691 57.999 56.287 0.035 0.000 0.933 14 K CB -0.117 32.408 32.500 0.042 0.000 0.721 14 K HN 0.301 nan 8.250 nan 0.000 0.447 15 I N 0.620 121.213 120.570 0.039 0.000 2.233 15 I HA -0.191 3.979 4.170 0.001 0.000 0.243 15 I C 2.442 178.566 176.117 0.012 0.000 1.093 15 I CA 0.863 62.186 61.300 0.038 0.000 1.380 15 I CB -0.363 37.674 38.000 0.063 0.000 1.067 15 I HN 0.086 nan 8.210 nan 0.000 0.413 16 A N 0.744 123.540 122.820 -0.040 0.000 2.070 16 A HA -0.102 4.219 4.320 0.001 0.000 0.220 16 A C 2.429 179.982 177.584 -0.051 0.000 1.159 16 A CA 1.785 53.763 52.037 -0.098 0.000 0.656 16 A CB -0.601 18.312 19.000 -0.145 0.000 0.800 16 A HN 0.457 nan 8.150 nan 0.000 0.453 17 A N -1.458 121.362 122.820 0.000 0.000 1.935 17 A HA -0.028 4.293 4.320 0.001 0.000 0.214 17 A C 1.904 179.518 177.584 0.050 0.000 1.178 17 A CA 1.429 53.471 52.037 0.008 0.000 0.640 17 A CB -0.732 18.276 19.000 0.013 0.000 0.825 17 A HN 0.785 nan 8.150 nan 0.000 0.447 18 H N -0.955 118.102 119.070 -0.022 0.000 2.423 18 H HA 0.035 4.592 4.556 0.001 0.000 0.297 18 H C 1.886 177.206 175.328 -0.014 0.000 1.075 18 H CA 1.697 57.739 56.048 -0.010 0.000 1.342 18 H CB -0.085 29.681 29.762 0.007 0.000 1.395 18 H HN 0.438 nan 8.280 nan 0.000 0.530 19 M N -0.219 119.477 119.600 0.159 0.000 2.334 19 M HA -0.028 4.453 4.480 0.001 0.000 0.266 19 M C 2.213 178.524 176.300 0.017 0.000 1.082 19 M CA 1.007 56.357 55.300 0.083 0.000 1.141 19 M CB 0.219 32.802 32.600 -0.029 0.000 1.380 19 M HN 0.099 nan 8.290 nan 0.000 0.440 20 K N -0.004 120.383 120.400 -0.022 0.000 2.057 20 K HA -0.070 4.250 4.320 0.001 0.000 0.207 20 K C 2.064 178.654 176.600 -0.017 0.000 1.049 20 K CA 1.477 57.748 56.287 -0.026 0.000 0.931 20 K CB -0.086 32.387 32.500 -0.045 0.000 0.714 20 K HN 0.149 nan 8.250 nan 0.000 0.440 21 S N 0.904 116.585 115.700 -0.031 0.000 2.423 21 S HA -0.020 4.451 4.470 0.001 0.000 0.231 21 S C 0.495 175.059 174.600 -0.059 0.000 1.014 21 S CA 0.781 58.946 58.200 -0.059 0.000 0.965 21 S CB -0.028 63.107 63.200 -0.109 0.000 0.785 21 S HN 0.306 nan 8.310 nan 0.000 0.495 22 N N 1.338 120.018 118.700 -0.034 0.000 2.813 22 N HA 0.177 4.918 4.740 0.001 0.000 0.282 22 N C -2.498 173.037 175.510 0.043 0.000 1.748 22 N CA -0.931 52.116 53.050 -0.006 0.000 0.860 22 N CB 1.365 39.847 38.487 -0.008 0.000 1.204 22 N HN 0.263 nan 8.380 nan 0.000 0.490 23 P HA -0.027 nan 4.420 nan 0.000 0.226 23 P C 0.279 177.623 177.300 0.074 0.000 1.153 23 P CA 1.105 64.240 63.100 0.059 0.000 0.777 23 P CB 0.425 32.154 31.700 0.048 0.000 0.794 24 N N -0.658 118.084 118.700 0.069 0.000 2.203 24 N HA 0.212 4.953 4.740 0.001 0.000 0.207 24 N C 0.487 176.071 175.510 0.123 0.000 1.130 24 N CA -0.132 52.968 53.050 0.084 0.000 0.861 24 N CB 0.010 38.535 38.487 0.064 0.000 1.005 24 N HN 0.100 nan 8.380 nan 0.000 0.507 25 A N 0.507 123.401 122.820 0.124 0.000 2.332 25 A HA 0.498 4.818 4.320 0.001 0.000 0.258 25 A C 0.384 178.107 177.584 0.232 0.000 1.087 25 A CA 0.014 52.153 52.037 0.171 0.000 0.802 25 A CB 0.716 19.800 19.000 0.141 0.000 1.042 25 A HN 0.115 nan 8.150 nan 0.000 0.489 26 K N -0.516 120.097 120.400 0.356 0.000 2.346 26 K HA 0.730 5.051 4.320 0.001 0.000 0.238 26 K C -1.525 175.280 176.600 0.341 0.000 1.039 26 K CA -0.759 55.733 56.287 0.342 0.000 0.861 26 K CB 2.283 34.979 32.500 0.327 0.000 1.278 26 K HN 0.383 nan 8.250 nan 0.000 0.460 27 V N 1.882 121.954 119.914 0.262 0.000 2.638 27 V HA 0.410 4.531 4.120 0.001 0.000 0.306 27 V C -0.696 175.464 176.094 0.110 0.000 1.052 27 V CA -0.837 61.555 62.300 0.153 0.000 0.885 27 V CB 1.696 33.598 31.823 0.130 0.000 0.999 27 V HN 0.565 nan 8.190 nan 0.000 0.424 28 I N 4.514 125.136 120.570 0.087 0.000 2.342 28 I HA 0.432 4.602 4.170 0.001 0.000 0.291 28 I C -0.733 175.394 176.117 0.017 0.000 1.010 28 I CA 0.043 61.425 61.300 0.136 0.000 1.308 28 I CB 0.846 38.992 38.000 0.243 0.000 1.400 28 I HN 0.402 nan 8.210 nan 0.000 0.488 29 F N 5.962 126.044 119.950 0.219 0.000 2.470 29 F HA 0.614 5.142 4.527 0.001 0.000 0.329 29 F C 0.115 176.059 175.800 0.239 0.000 1.072 29 F CA -0.601 57.521 58.000 0.203 0.000 0.989 29 F CB 1.684 40.800 39.000 0.194 0.000 1.193 29 F HN 0.218 nan 8.300 nan 0.000 0.481 30 M N 4.252 124.085 119.600 0.388 0.000 2.124 30 M HA 0.509 4.989 4.480 0.001 0.000 0.280 30 M C -1.382 175.118 176.300 0.334 0.000 0.954 30 M CA -0.725 54.792 55.300 0.361 0.000 0.958 30 M CB 1.920 34.596 32.600 0.127 0.000 1.611 30 M HN 0.382 nan 8.290 nan 0.000 0.449 31 V N -0.030 120.066 119.914 0.303 0.000 3.001 31 V HA 1.141 5.262 4.120 0.001 0.000 0.314 31 V C -0.296 175.753 176.094 -0.075 0.000 1.099 31 V CA -0.325 62.021 62.300 0.077 0.000 0.989 31 V CB 1.694 33.531 31.823 0.025 0.000 1.040 31 V HN 0.877 nan 8.190 nan 0.000 0.434 32 G N -0.012 108.704 108.800 -0.139 0.000 3.058 32 G HA2 0.647 4.608 3.960 0.001 0.000 0.282 32 G HA3 0.647 4.608 3.960 0.001 0.000 0.282 32 G C 0.665 175.475 174.900 -0.150 0.000 1.248 32 G CA -0.077 44.911 45.100 -0.186 0.000 0.822 32 G HN 1.403 nan 8.290 nan 0.000 0.579 33 A N -0.632 122.119 122.820 -0.116 0.000 2.070 33 A HA 0.179 4.500 4.320 0.001 0.000 0.220 33 A C 2.509 180.035 177.584 -0.097 0.000 1.159 33 A CA 2.361 54.342 52.037 -0.093 0.000 0.656 33 A CB -1.073 17.901 19.000 -0.044 0.000 0.800 33 A HN 1.376 nan 8.150 nan 0.000 0.453 34 G N 1.403 110.137 108.800 -0.110 0.000 2.513 34 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 34 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 34 G C 1.504 176.312 174.900 -0.154 0.000 1.160 34 G CA 1.415 46.444 45.100 -0.118 0.000 0.767 34 G HN 1.029 nan 8.290 nan 0.000 0.571 35 I N -1.909 118.518 120.570 -0.238 0.000 2.850 35 I HA 0.069 4.239 4.170 0.001 0.000 0.266 35 I C 1.770 177.803 176.117 -0.139 0.000 1.257 35 I CA 1.634 62.745 61.300 -0.315 0.000 1.465 35 I CB 0.115 37.779 38.000 -0.561 0.000 1.091 35 I HN 0.005 nan 8.210 nan 0.000 0.467 36 S N 0.399 116.075 115.700 -0.039 0.000 2.539 36 S HA 0.039 4.510 4.470 0.001 0.000 0.221 36 S C 1.758 176.330 174.600 -0.048 0.000 0.987 36 S CA 0.611 58.832 58.200 0.035 0.000 0.929 36 S CB 0.022 63.212 63.200 -0.016 0.000 0.832 36 S HN 0.714 nan 8.310 nan 0.000 0.492 37 T N 0.852 115.374 114.554 -0.053 0.000 2.821 37 T HA -0.111 4.240 4.350 0.001 0.000 0.267 37 T C 1.953 176.630 174.700 -0.039 0.000 1.046 37 T CA 1.528 63.597 62.100 -0.052 0.000 1.139 37 T CB -0.576 68.269 68.868 -0.039 0.000 0.871 37 T HN 0.436 nan 8.240 nan 0.000 0.454 38 S N 0.288 115.976 115.700 -0.020 0.000 2.561 38 S HA 0.002 4.473 4.470 0.001 0.000 0.225 38 S C 1.871 176.487 174.600 0.026 0.000 0.977 38 S CA 0.261 58.457 58.200 -0.008 0.000 0.926 38 S CB -1.207 61.995 63.200 0.003 0.000 0.769 38 S HN 0.682 nan 8.310 nan 0.000 0.533 39 C N 1.148 120.463 119.300 0.025 0.000 2.618 39 C HA 0.584 5.045 4.460 0.001 0.000 0.264 39 C C 2.037 177.068 174.990 0.067 0.000 1.334 39 C CA -0.309 58.739 59.018 0.050 0.000 1.731 39 C CB -1.388 26.364 27.740 0.020 0.000 1.852 39 C HN 0.820 nan 8.230 nan 0.000 0.566 40 G N 1.163 109.970 108.800 0.012 0.000 2.137 40 G HA2 -0.251 3.710 3.960 0.001 0.000 0.237 40 G HA3 -0.251 3.710 3.960 0.001 0.000 0.237 40 G C -0.075 174.801 174.900 -0.040 0.000 1.002 40 G CA -0.299 44.832 45.100 0.051 0.000 0.702 40 G HN 0.591 nan 8.290 nan 0.000 0.515 41 I N 3.004 123.380 120.570 -0.323 0.000 2.505 41 I HA 0.199 4.370 4.170 0.001 0.000 0.287 41 I C -1.015 174.995 176.117 -0.178 0.000 1.104 41 I CA -1.603 59.333 61.300 -0.606 0.000 1.387 41 I CB 0.749 38.333 38.000 -0.693 0.000 1.404 41 I HN 0.009 nan 8.210 nan 0.000 0.528 42 P HA 0.039 nan 4.420 nan 0.000 0.271 42 P C -0.871 176.487 177.300 0.095 0.000 1.216 42 P CA -0.261 62.878 63.100 0.066 0.000 0.776 42 P CB 0.904 32.691 31.700 0.144 0.000 0.881 43 D N 2.378 122.834 120.400 0.094 0.000 2.280 43 D HA 0.050 4.690 4.640 0.001 0.000 0.243 43 D C 1.126 177.529 176.300 0.171 0.000 1.129 43 D CA -0.552 53.526 54.000 0.131 0.000 0.848 43 D CB 0.447 41.258 40.800 0.019 0.000 1.107 43 D HN 0.305 nan 8.370 nan 0.000 0.471 44 F N 3.544 123.575 119.950 0.135 0.000 2.333 44 F HA -0.043 4.485 4.527 0.001 0.000 0.300 44 F C 1.586 177.503 175.800 0.194 0.000 1.083 44 F CA 0.552 58.640 58.000 0.146 0.000 1.395 44 F CB -0.131 38.942 39.000 0.121 0.000 1.056 44 F HN 0.193 nan 8.300 nan 0.000 0.529 45 R N 0.461 120.623 120.500 -0.564 0.000 2.275 45 R HA 0.088 4.429 4.340 0.001 0.000 0.199 45 R C 0.845 177.056 176.300 -0.148 0.000 0.989 45 R CA 0.587 56.461 56.100 -0.377 0.000 1.016 45 R CB -0.142 29.867 30.300 -0.484 0.000 0.918 45 R HN 0.267 nan 8.270 nan 0.000 0.473 46 S N 1.822 117.435 115.700 -0.145 0.000 2.452 46 S HA 0.314 4.784 4.470 0.001 0.000 0.284 46 S C -2.374 171.924 174.600 -0.504 0.000 1.171 46 S CA -2.106 55.944 58.200 -0.250 0.000 1.064 46 S CB 0.897 64.020 63.200 -0.129 0.000 0.967 46 S HN -0.144 nan 8.310 nan 0.000 0.484 47 P HA 0.329 nan 4.420 nan 0.000 0.273 47 P C 1.122 178.296 177.300 -0.211 0.000 1.250 47 P CA 0.663 63.164 63.100 -0.999 0.000 0.793 47 P CB 0.240 31.504 31.700 -0.727 0.000 1.011 48 G N -1.230 107.697 108.800 0.211 0.000 2.284 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.247 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.247 48 G C 0.486 175.453 174.900 0.111 0.000 1.012 48 G CA 0.461 45.621 45.100 0.101 0.000 0.618 48 G HN 0.720 nan 8.290 nan 0.000 0.521 49 T N 0.793 115.423 114.554 0.127 0.000 2.889 49 T HA 0.511 4.861 4.350 0.001 0.000 0.291 49 T C 1.784 176.648 174.700 0.273 0.000 0.995 49 T CA 0.851 63.050 62.100 0.164 0.000 1.092 49 T CB 1.170 70.120 68.868 0.136 0.000 0.954 49 T HN 0.860 nan 8.240 nan 0.000 0.506 50 G N 2.751 111.678 108.800 0.212 0.000 2.469 50 G HA2 -0.186 3.774 3.960 0.001 0.000 0.219 50 G HA3 -0.186 3.774 3.960 0.001 0.000 0.219 50 G C 1.493 176.521 174.900 0.212 0.000 1.150 50 G CA 0.840 46.064 45.100 0.206 0.000 0.763 50 G HN 0.602 nan 8.290 nan 0.000 0.561 51 L N -0.332 121.008 121.223 0.195 0.000 2.012 51 L HA -0.088 4.253 4.340 0.001 0.000 0.210 51 L C 2.525 179.493 176.870 0.164 0.000 1.073 51 L CA 2.210 57.157 54.840 0.177 0.000 0.748 51 L CB -0.929 41.247 42.059 0.195 0.000 0.891 51 L HN 0.398 nan 8.230 nan 0.000 0.431 52 Y N -0.471 119.847 120.300 0.030 0.000 2.128 52 Y HA -0.343 4.208 4.550 0.001 0.000 0.284 52 Y C 2.537 178.326 175.900 -0.185 0.000 1.154 52 Y CA 2.306 60.346 58.100 -0.099 0.000 1.149 52 Y CB -0.318 38.026 38.460 -0.193 0.000 0.976 52 Y HN 0.430 nan 8.280 nan 0.000 0.505 53 H N -0.605 118.632 119.070 0.279 0.000 2.428 53 H HA -0.085 4.472 4.556 0.001 0.000 0.296 53 H C 1.902 177.255 175.328 0.043 0.000 1.062 53 H CA 1.312 57.458 56.048 0.163 0.000 1.350 53 H CB -0.061 29.812 29.762 0.184 0.000 1.403 53 H HN 0.327 nan 8.280 nan 0.000 0.533 54 N N 0.199 118.976 118.700 0.127 0.000 2.188 54 N HA -0.090 4.650 4.740 0.001 0.000 0.184 54 N C 1.756 177.271 175.510 0.008 0.000 1.018 54 N CA 0.736 53.831 53.050 0.075 0.000 0.858 54 N CB -0.121 38.415 38.487 0.083 0.000 0.989 54 N HN 0.329 nan 8.380 nan 0.000 0.426 55 L N 0.284 121.474 121.223 -0.054 0.000 2.109 55 L HA -0.023 4.317 4.340 0.001 0.000 0.207 55 L C 2.344 179.111 176.870 -0.171 0.000 1.086 55 L CA 0.900 55.675 54.840 -0.109 0.000 0.760 55 L CB -0.429 41.543 42.059 -0.145 0.000 0.910 55 L HN 0.099 nan 8.230 nan 0.000 0.437 56 A N 0.185 122.847 122.820 -0.263 0.000 1.873 56 A HA -0.175 4.145 4.320 0.001 0.000 0.215 56 A C 2.356 179.889 177.584 -0.084 0.000 1.186 56 A CA 1.151 53.041 52.037 -0.245 0.000 0.616 56 A CB -0.466 18.351 19.000 -0.306 0.000 0.823 56 A HN 0.270 nan 8.150 nan 0.000 0.442 57 R N -0.409 120.079 120.500 -0.021 0.000 2.119 57 R HA -0.149 4.192 4.340 0.001 0.000 0.246 57 R C 1.654 177.963 176.300 0.014 0.000 1.146 57 R CA 1.545 57.656 56.100 0.019 0.000 0.962 57 R CB -0.708 29.618 30.300 0.044 0.000 0.863 57 R HN 0.515 nan 8.270 nan 0.000 0.442 58 L N 1.018 122.246 121.223 0.007 0.000 2.610 58 L HA -0.008 4.332 4.340 0.001 0.000 0.232 58 L C 0.316 177.208 176.870 0.037 0.000 1.149 58 L CA 0.399 55.257 54.840 0.030 0.000 0.872 58 L CB -0.034 42.052 42.059 0.045 0.000 0.992 58 L HN 0.147 nan 8.230 nan 0.000 0.447 59 K N -1.189 119.214 120.400 0.005 0.000 3.467 59 K HA -0.194 4.127 4.320 0.001 0.000 0.309 59 K C 0.133 176.722 176.600 -0.019 0.000 1.350 59 K CA 0.463 56.757 56.287 0.011 0.000 0.934 59 K CB -2.158 30.377 32.500 0.058 0.000 1.312 59 K HN 0.218 nan 8.250 nan 0.000 0.461 60 L N 3.581 124.743 121.223 -0.102 0.000 2.601 60 L HA -0.008 4.333 4.340 0.001 0.000 0.277 60 L C -0.516 176.175 176.870 -0.299 0.000 1.219 60 L CA -0.186 54.468 54.840 -0.310 0.000 0.915 60 L CB 0.446 42.297 42.059 -0.348 0.000 1.160 60 L HN -0.027 nan 8.230 nan 0.000 0.494 61 P HA -0.070 nan 4.420 nan 0.000 0.219 61 P C -1.122 176.153 177.300 -0.042 0.000 1.150 61 P CA 1.115 64.121 63.100 -0.157 0.000 0.814 61 P CB -0.010 31.645 31.700 -0.076 0.000 0.787 62 Y N -6.882 113.290 120.300 -0.215 0.000 2.620 62 Y HA 0.509 5.059 4.550 0.001 0.000 0.331 62 Y C -2.556 173.246 175.900 -0.164 0.000 1.173 62 Y CA -2.431 55.572 58.100 -0.162 0.000 1.076 62 Y CB -0.456 37.931 38.460 -0.122 0.000 1.336 62 Y HN -0.417 nan 8.280 nan 0.000 0.459 63 P HA -0.123 nan 4.420 nan 0.000 0.214 63 P C 0.653 178.079 177.300 0.209 0.000 1.163 63 P CA 2.367 65.507 63.100 0.068 0.000 0.883 63 P CB 0.275 31.949 31.700 -0.043 0.000 0.788 64 E N -0.664 119.723 120.200 0.310 0.000 2.510 64 E HA -0.061 4.289 4.350 0.001 0.000 0.202 64 E C 1.748 178.352 176.600 0.006 0.000 1.072 64 E CA 0.463 57.069 56.400 0.343 0.000 0.883 64 E CB -0.391 29.431 29.700 0.204 0.000 0.818 64 E HN 0.195 nan 8.360 nan 0.000 0.548 65 A N 0.785 123.299 122.820 -0.511 0.000 2.121 65 A HA -0.090 4.231 4.320 0.001 0.000 0.218 65 A C 2.255 179.559 177.584 -0.466 0.000 1.154 65 A CA 0.608 52.216 52.037 -0.715 0.000 0.679 65 A CB -0.256 17.893 19.000 -1.418 0.000 0.795 65 A HN 0.241 nan 8.150 nan 0.000 0.458 66 V N -1.369 118.254 119.914 -0.486 0.000 2.809 66 V HA -0.016 4.105 4.120 0.001 0.000 0.256 66 V C 0.938 176.570 176.094 -0.771 0.000 1.080 66 V CA 1.164 63.145 62.300 -0.532 0.000 1.102 66 V CB -0.556 30.871 31.823 -0.661 0.000 0.705 66 V HN 0.560 nan 8.190 nan 0.000 0.475 67 F N 0.525 120.174 119.950 -0.502 0.000 2.925 67 F HA 0.404 4.932 4.527 0.001 0.000 0.302 67 F C 0.199 175.673 175.800 -0.543 0.000 1.189 67 F CA -0.567 56.810 58.000 -1.038 0.000 1.346 67 F CB 0.366 38.974 39.000 -0.654 0.000 0.954 67 F HN 0.185 nan 8.300 nan 0.000 0.506 68 D N -0.494 119.819 120.400 -0.144 0.000 2.593 68 D HA 0.322 4.962 4.640 0.001 0.000 0.251 68 D C 0.613 177.125 176.300 0.353 0.000 1.140 68 D CA -0.420 53.702 54.000 0.204 0.000 0.855 68 D CB 1.990 42.900 40.800 0.183 0.000 1.267 68 D HN -0.081 nan 8.370 nan 0.000 0.532 69 V N 3.265 123.405 119.914 0.376 0.000 2.358 69 V HA -0.137 3.983 4.120 0.001 0.000 0.246 69 V C 1.425 177.677 176.094 0.264 0.000 1.047 69 V CA 1.507 64.008 62.300 0.334 0.000 1.035 69 V CB -0.363 31.559 31.823 0.165 0.000 0.658 69 V HN 0.670 nan 8.190 nan 0.000 0.452 70 D N -0.456 120.066 120.400 0.203 0.000 2.117 70 D HA -0.168 4.473 4.640 0.001 0.000 0.197 70 D C 1.864 178.235 176.300 0.118 0.000 0.987 70 D CA 1.206 55.287 54.000 0.134 0.000 0.829 70 D CB -0.297 40.577 40.800 0.122 0.000 0.961 70 D HN 0.441 nan 8.370 nan 0.000 0.460 71 F N 0.535 120.535 119.950 0.083 0.000 2.102 71 F HA -0.203 4.325 4.527 0.001 0.000 0.298 71 F C 2.129 177.974 175.800 0.075 0.000 1.105 71 F CA 1.046 59.072 58.000 0.042 0.000 1.239 71 F CB -0.358 38.630 39.000 -0.020 0.000 0.991 71 F HN -0.114 nan 8.300 nan 0.000 0.474 72 F N 1.461 121.466 119.950 0.092 0.000 2.120 72 F HA -0.265 4.262 4.527 0.001 0.000 0.300 72 F C 2.409 178.124 175.800 -0.141 0.000 1.095 72 F CA 2.110 60.124 58.000 0.023 0.000 1.249 72 F CB -0.898 38.180 39.000 0.131 0.000 0.995 72 F HN 0.096 nan 8.300 nan 0.000 0.480 73 Q N -0.307 119.429 119.800 -0.107 0.000 2.124 73 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 73 Q C 2.487 178.301 176.000 -0.309 0.000 0.977 73 Q CA 1.990 57.649 55.803 -0.240 0.000 0.850 73 Q CB -0.437 28.256 28.738 -0.077 0.000 0.901 73 Q HN 0.591 nan 8.270 nan 0.000 0.429 74 S N -0.040 115.463 115.700 -0.327 0.000 2.406 74 S HA -0.114 4.356 4.470 0.001 0.000 0.228 74 S C 0.442 174.765 174.600 -0.462 0.000 1.020 74 S CA 1.169 59.148 58.200 -0.369 0.000 0.965 74 S CB 0.311 63.281 63.200 -0.383 0.000 0.798 74 S HN 0.294 nan 8.310 nan 0.000 0.488 75 D N 0.404 120.437 120.400 -0.612 0.000 2.296 75 D HA 0.259 4.899 4.640 0.001 0.000 0.224 75 D C -2.805 173.213 176.300 -0.470 0.000 1.324 75 D CA -1.248 52.423 54.000 -0.549 0.000 0.940 75 D CB 1.602 42.094 40.800 -0.513 0.000 1.492 75 D HN 0.013 nan 8.370 nan 0.000 0.531 76 P HA 0.040 nan 4.420 nan 0.000 0.249 76 P C 1.433 178.657 177.300 -0.126 0.000 1.229 76 P CA -0.207 62.552 63.100 -0.568 0.000 0.788 76 P CB 0.583 31.576 31.700 -1.179 0.000 1.072 77 L N 1.233 122.341 121.223 -0.193 0.000 2.027 77 L HA 0.084 4.424 4.340 0.001 0.000 0.206 77 L C -0.772 176.248 176.870 0.250 0.000 1.074 77 L CA 2.271 57.182 54.840 0.118 0.000 0.745 77 L CB -2.098 40.057 42.059 0.159 0.000 0.898 77 L HN -0.040 nan 8.230 nan 0.000 0.433 78 P HA -0.236 nan 4.420 nan 0.000 0.215 78 P C 1.688 179.108 177.300 0.200 0.000 1.157 78 P CA 1.634 64.841 63.100 0.180 0.000 0.874 78 P CB -0.250 31.559 31.700 0.181 0.000 0.790 79 F N -1.237 118.844 119.950 0.217 0.000 2.075 79 F HA -0.246 4.282 4.527 0.001 0.000 0.297 79 F C 2.183 178.170 175.800 0.311 0.000 1.113 79 F CA 1.542 59.669 58.000 0.211 0.000 1.218 79 F CB -1.063 38.132 39.000 0.325 0.000 0.984 79 F HN -0.153 nan 8.300 nan 0.000 0.472 80 Y N 0.844 121.378 120.300 0.390 0.000 2.151 80 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 80 Y C 2.721 178.663 175.900 0.070 0.000 1.166 80 Y CA 2.228 60.497 58.100 0.282 0.000 1.163 80 Y CB -1.274 37.406 38.460 0.367 0.000 0.974 80 Y HN 0.058 nan 8.280 nan 0.000 0.511 81 T N 0.609 115.284 114.554 0.202 0.000 2.684 81 T HA -0.252 4.099 4.350 0.001 0.000 0.267 81 T C 2.069 176.791 174.700 0.037 0.000 1.036 81 T CA 1.510 63.668 62.100 0.097 0.000 1.148 81 T CB -0.834 68.091 68.868 0.095 0.000 0.863 81 T HN 0.347 nan 8.240 nan 0.000 0.436 82 L N 0.889 122.105 121.223 -0.012 0.000 2.013 82 L HA -0.189 4.151 4.340 0.001 0.000 0.212 82 L C 2.656 179.524 176.870 -0.004 0.000 1.073 82 L CA 1.914 56.732 54.840 -0.036 0.000 0.753 82 L CB -0.545 41.408 42.059 -0.176 0.000 0.890 82 L HN 0.284 nan 8.230 nan 0.000 0.432 83 A N -0.538 122.215 122.820 -0.111 0.000 1.972 83 A HA -0.252 4.068 4.320 0.001 0.000 0.219 83 A C 2.397 179.969 177.584 -0.021 0.000 1.169 83 A CA 1.892 53.902 52.037 -0.046 0.000 0.635 83 A CB -0.543 18.472 19.000 0.025 0.000 0.810 83 A HN 0.558 nan 8.150 nan 0.000 0.446 84 K N -0.235 120.150 120.400 -0.025 0.000 2.062 84 K HA -0.156 4.164 4.320 0.001 0.000 0.205 84 K C 1.974 178.585 176.600 0.018 0.000 1.051 84 K CA 1.608 57.868 56.287 -0.045 0.000 0.941 84 K CB -0.133 32.341 32.500 -0.043 0.000 0.719 84 K HN 0.522 nan 8.250 nan 0.000 0.440 85 E N 0.302 120.543 120.200 0.067 0.000 2.158 85 E HA -0.069 4.281 4.350 0.001 0.000 0.191 85 E C 1.601 178.347 176.600 0.244 0.000 0.982 85 E CA 0.706 57.184 56.400 0.129 0.000 0.823 85 E CB 0.169 29.958 29.700 0.147 0.000 0.766 85 E HN 0.330 nan 8.360 nan 0.000 0.468 86 L N 0.149 121.533 121.223 0.268 0.000 2.585 86 L HA 0.154 4.495 4.340 0.001 0.000 0.226 86 L C 0.278 177.339 176.870 0.318 0.000 1.113 86 L CA -0.469 54.608 54.840 0.394 0.000 0.876 86 L CB 0.062 42.366 42.059 0.408 0.000 1.072 86 L HN 0.167 nan 8.230 nan 0.000 0.468 87 Y N 3.116 123.401 120.300 -0.026 0.000 2.610 87 Y HA 0.057 4.607 4.550 0.001 0.000 0.332 87 Y C -1.834 174.053 175.900 -0.021 0.000 1.201 87 Y CA -1.890 56.065 58.100 -0.241 0.000 1.465 87 Y CB 0.336 38.618 38.460 -0.298 0.000 1.283 87 Y HN -0.101 nan 8.280 nan 0.000 0.563 88 P HA 0.132 nan 4.420 nan 0.000 0.266 88 P C 0.301 177.664 177.300 0.105 0.000 1.195 88 P CA 1.591 64.698 63.100 0.012 0.000 0.768 88 P CB 0.635 32.300 31.700 -0.059 0.000 0.838 89 G N 2.598 111.439 108.800 0.070 0.000 2.192 89 G HA2 -0.197 3.764 3.960 0.001 0.000 0.193 89 G HA3 -0.197 3.764 3.960 0.001 0.000 0.193 89 G C 0.886 175.746 174.900 -0.066 0.000 0.999 89 G CA -0.319 44.799 45.100 0.031 0.000 0.659 89 G HN 0.505 nan 8.290 nan 0.000 0.503 90 N N -0.267 118.330 118.700 -0.172 0.000 2.299 90 N HA 0.338 5.079 4.740 0.001 0.000 0.187 90 N C -0.074 174.880 175.510 -0.927 0.000 1.099 90 N CA 0.551 53.291 53.050 -0.516 0.000 0.867 90 N CB 0.242 38.327 38.487 -0.670 0.000 0.974 90 N HN 0.437 nan 8.380 nan 0.000 0.477 91 F N -0.215 119.729 119.950 -0.010 0.000 2.664 91 F HA 0.544 5.071 4.527 0.001 0.000 0.329 91 F C 0.391 176.169 175.800 -0.038 0.000 1.090 91 F CA -1.079 56.908 58.000 -0.023 0.000 0.978 91 F CB 1.133 40.109 39.000 -0.040 0.000 1.378 91 F HN -0.446 nan 8.300 nan 0.000 0.495 92 R N 0.521 121.121 120.500 0.167 0.000 2.803 92 R HA 0.536 4.877 4.340 0.001 0.000 0.276 92 R C -2.856 173.445 176.300 0.001 0.000 0.978 92 R CA -2.632 53.509 56.100 0.068 0.000 0.939 92 R CB 1.159 31.510 30.300 0.085 0.000 1.179 92 R HN 0.205 nan 8.270 nan 0.000 0.472 93 P HA 0.052 nan 4.420 nan 0.000 0.269 93 P C -0.092 177.181 177.300 -0.044 0.000 1.209 93 P CA -0.200 62.719 63.100 -0.301 0.000 0.776 93 P CB 0.521 31.845 31.700 -0.628 0.000 0.876 94 S N 1.301 117.118 115.700 0.196 0.000 2.645 94 S HA 0.182 4.652 4.470 0.001 0.000 0.266 94 S C 1.318 176.096 174.600 0.297 0.000 1.258 94 S CA -0.448 57.916 58.200 0.273 0.000 0.990 94 S CB 0.730 64.110 63.200 0.301 0.000 0.967 94 S HN 0.474 nan 8.310 nan 0.000 0.556 95 K N -0.131 120.459 120.400 0.316 0.000 2.103 95 K HA -0.150 4.171 4.320 0.001 0.000 0.207 95 K C 1.809 178.648 176.600 0.399 0.000 1.048 95 K CA 1.466 57.982 56.287 0.383 0.000 0.930 95 K CB -0.415 32.274 32.500 0.316 0.000 0.716 95 K HN 0.682 nan 8.250 nan 0.000 0.444 96 F N 1.220 121.256 119.950 0.143 0.000 2.134 96 F HA -0.219 4.309 4.527 0.001 0.000 0.299 96 F C 1.814 177.543 175.800 -0.118 0.000 1.097 96 F CA 2.026 60.021 58.000 -0.009 0.000 1.264 96 F CB -0.196 38.736 39.000 -0.113 0.000 1.001 96 F HN 0.201 nan 8.300 nan 0.000 0.479 97 H N -1.989 117.101 119.070 0.034 0.000 2.352 97 H HA -0.189 4.367 4.556 0.001 0.000 0.299 97 H C 1.926 177.139 175.328 -0.192 0.000 1.097 97 H CA 2.501 58.459 56.048 -0.150 0.000 1.311 97 H CB -0.585 29.038 29.762 -0.231 0.000 1.377 97 H HN 0.373 nan 8.280 nan 0.000 0.504 98 Y N -0.391 119.986 120.300 0.129 0.000 2.421 98 Y HA -0.155 4.396 4.550 0.001 0.000 0.292 98 Y C 2.350 178.385 175.900 0.225 0.000 1.136 98 Y CA 0.189 58.375 58.100 0.144 0.000 1.255 98 Y CB 0.011 38.526 38.460 0.093 0.000 0.991 98 Y HN 0.170 nan 8.280 nan 0.000 0.552 99 L N -0.044 121.293 121.223 0.190 0.000 2.083 99 L HA -0.209 4.131 4.340 0.001 0.000 0.209 99 L C 1.852 178.532 176.870 -0.317 0.000 1.083 99 L CA 1.605 56.346 54.840 -0.165 0.000 0.752 99 L CB -0.446 41.279 42.059 -0.556 0.000 0.899 99 L HN 0.189 nan 8.230 nan 0.000 0.433 100 L N -0.521 120.422 121.223 -0.466 0.000 2.027 100 L HA -0.200 4.141 4.340 0.001 0.000 0.206 100 L C 2.629 179.478 176.870 -0.035 0.000 1.074 100 L CA 1.601 56.207 54.840 -0.391 0.000 0.745 100 L CB -0.710 41.111 42.059 -0.397 0.000 0.898 100 L HN 0.231 nan 8.230 nan 0.000 0.433 101 K N 0.865 121.291 120.400 0.044 0.000 2.057 101 K HA -0.219 4.101 4.320 0.001 0.000 0.207 101 K C 2.010 178.707 176.600 0.162 0.000 1.049 101 K CA 1.374 57.732 56.287 0.118 0.000 0.931 101 K CB -0.473 32.135 32.500 0.179 0.000 0.714 101 K HN 0.096 nan 8.250 nan 0.000 0.440 102 L N -0.118 121.244 121.223 0.232 0.000 2.079 102 L HA -0.088 4.252 4.340 0.001 0.000 0.210 102 L C 1.794 178.803 176.870 0.232 0.000 1.081 102 L CA 1.731 56.714 54.840 0.238 0.000 0.752 102 L CB -0.522 41.750 42.059 0.355 0.000 0.896 102 L HN 0.155 nan 8.230 nan 0.000 0.433 103 F N -0.215 119.774 119.950 0.064 0.000 2.163 103 F HA -0.107 4.420 4.527 0.001 0.000 0.297 103 F C 2.690 178.525 175.800 0.058 0.000 1.094 103 F CA 1.516 59.594 58.000 0.129 0.000 1.290 103 F CB -0.895 38.248 39.000 0.238 0.000 1.017 103 F HN 0.267 nan 8.300 nan 0.000 0.483 104 Q N 0.456 120.393 119.800 0.227 0.000 2.030 104 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 104 Q C 1.737 177.758 176.000 0.035 0.000 0.986 104 Q CA 2.194 58.063 55.803 0.111 0.000 0.843 104 Q CB -0.183 28.606 28.738 0.085 0.000 0.904 104 Q HN 0.222 nan 8.270 nan 0.000 0.420 105 D N 0.234 120.642 120.400 0.013 0.000 2.158 105 D HA -0.159 4.481 4.640 0.001 0.000 0.197 105 D C 1.275 177.495 176.300 -0.133 0.000 0.995 105 D CA 1.124 55.095 54.000 -0.049 0.000 0.846 105 D CB -0.039 40.728 40.800 -0.054 0.000 0.941 105 D HN 0.148 nan 8.370 nan 0.000 0.456 106 K N 0.602 120.872 120.400 -0.216 0.000 2.458 106 K HA -0.010 4.311 4.320 0.001 0.000 0.194 106 K C -0.153 176.355 176.600 -0.152 0.000 1.024 106 K CA -0.079 56.011 56.287 -0.329 0.000 1.108 106 K CB 0.045 32.108 32.500 -0.728 0.000 0.846 106 K HN 0.025 nan 8.250 nan 0.000 0.518 107 D N 0.283 120.650 120.400 -0.055 0.000 2.701 107 D HA -0.137 4.503 4.640 0.001 0.000 0.235 107 D C 0.284 176.614 176.300 0.050 0.000 1.155 107 D CA 0.784 54.790 54.000 0.010 0.000 0.649 107 D CB -0.767 40.038 40.800 0.008 0.000 1.050 107 D HN 0.143 nan 8.370 nan 0.000 0.425 108 V N -2.215 117.740 119.914 0.069 0.000 3.177 108 V HA 0.420 4.540 4.120 0.001 0.000 0.342 108 V C 0.288 176.543 176.094 0.267 0.000 1.379 108 V CA -0.567 61.816 62.300 0.139 0.000 1.191 108 V CB 0.484 32.348 31.823 0.070 0.000 1.167 108 V HN 0.205 nan 8.190 nan 0.000 0.471 109 L N 1.451 122.821 121.223 0.245 0.000 2.277 109 L HA 0.645 4.985 4.340 0.001 0.000 0.284 109 L C 1.078 178.015 176.870 0.112 0.000 1.028 109 L CA 0.016 55.016 54.840 0.267 0.000 0.835 109 L CB 1.513 43.737 42.059 0.275 0.000 1.215 109 L HN 0.136 nan 8.230 nan 0.000 0.425 110 K N 3.282 123.708 120.400 0.044 0.000 2.044 110 K HA 0.142 4.463 4.320 0.001 0.000 0.204 110 K C 0.173 176.704 176.600 -0.115 0.000 1.049 110 K CA 1.094 57.276 56.287 -0.175 0.000 0.945 110 K CB 0.168 32.411 32.500 -0.429 0.000 0.724 110 K HN 0.599 nan 8.250 nan 0.000 0.440 111 R N -1.742 118.765 120.500 0.012 0.000 2.739 111 R HA 0.366 4.707 4.340 0.001 0.000 0.266 111 R C -2.198 174.176 176.300 0.123 0.000 1.044 111 R CA -0.400 55.695 56.100 -0.009 0.000 0.885 111 R CB 1.392 31.647 30.300 -0.074 0.000 1.260 111 R HN -0.074 nan 8.270 nan 0.000 0.477 112 V N 4.499 124.441 119.914 0.047 0.000 2.417 112 V HA 0.585 4.706 4.120 0.001 0.000 0.291 112 V C -1.372 174.738 176.094 0.026 0.000 1.024 112 V CA -0.421 61.976 62.300 0.163 0.000 0.861 112 V CB 1.204 33.106 31.823 0.131 0.000 0.985 112 V HN 0.694 nan 8.190 nan 0.000 0.436 113 Y N 4.060 124.482 120.300 0.203 0.000 2.341 113 Y HA 0.599 5.150 4.550 0.001 0.000 0.340 113 Y C 0.679 176.768 175.900 0.315 0.000 0.997 113 Y CA -0.216 58.038 58.100 0.257 0.000 1.149 113 Y CB 1.887 40.465 38.460 0.198 0.000 1.171 113 Y HN 0.624 nan 8.280 nan 0.000 0.494 114 T N 2.910 117.630 114.554 0.277 0.000 2.841 114 T HA 0.236 4.587 4.350 0.001 0.000 0.283 114 T C 0.461 174.979 174.700 -0.302 0.000 1.000 114 T CA -0.552 61.567 62.100 0.031 0.000 0.977 114 T CB 1.106 69.982 68.868 0.015 0.000 0.979 114 T HN 0.797 nan 8.240 nan 0.000 0.446 115 Q N 2.145 121.556 119.800 -0.648 0.000 2.432 115 Q HA 0.116 4.456 4.340 0.001 0.000 0.205 115 Q C 0.173 175.981 176.000 -0.320 0.000 0.945 115 Q CA 0.277 55.572 55.803 -0.846 0.000 0.924 115 Q CB 0.198 28.394 28.738 -0.904 0.000 1.016 115 Q HN 0.484 nan 8.270 nan 0.000 0.503 116 N N 0.537 119.119 118.700 -0.196 0.000 2.530 116 N HA 0.066 4.807 4.740 0.001 0.000 0.277 116 N C -0.019 175.459 175.510 -0.054 0.000 1.168 116 N CA -0.095 52.880 53.050 -0.125 0.000 0.979 116 N CB 0.581 38.989 38.487 -0.132 0.000 1.141 116 N HN 0.157 nan 8.380 nan 0.000 0.459 117 F N -0.855 119.030 119.950 -0.108 0.000 2.682 117 F HA 0.281 4.809 4.527 0.001 0.000 0.308 117 F C 1.292 177.074 175.800 -0.031 0.000 1.093 117 F CA -0.605 57.323 58.000 -0.121 0.000 1.244 117 F CB -0.213 38.650 39.000 -0.229 0.000 1.052 117 F HN 0.334 nan 8.300 nan 0.000 0.573 118 D N 1.145 121.231 120.400 -0.522 0.000 2.218 118 D HA -0.338 4.302 4.640 0.001 0.000 0.194 118 D C 1.422 177.680 176.300 -0.070 0.000 1.007 118 D CA 2.708 56.588 54.000 -0.200 0.000 0.879 118 D CB -1.353 39.279 40.800 -0.280 0.000 0.918 118 D HN 0.532 nan 8.370 nan 0.000 0.449 119 T N -4.150 110.370 114.554 -0.056 0.000 4.210 119 T HA -0.284 4.066 4.350 0.001 0.000 0.329 119 T C 1.032 175.679 174.700 -0.087 0.000 0.793 119 T CA 1.100 63.180 62.100 -0.035 0.000 1.935 119 T CB -2.555 66.317 68.868 0.008 0.000 1.918 119 T HN 0.455 nan 8.240 nan 0.000 0.875 120 L N -0.507 120.612 121.223 -0.173 0.000 2.275 120 L HA -0.028 4.312 4.340 0.001 0.000 0.215 120 L C 2.723 179.421 176.870 -0.287 0.000 1.119 120 L CA 1.762 56.375 54.840 -0.379 0.000 0.790 120 L CB -0.389 41.156 42.059 -0.858 0.000 0.919 120 L HN 0.417 nan 8.230 nan 0.000 0.443 121 E N -0.086 120.080 120.200 -0.057 0.000 2.028 121 E HA -0.188 4.162 4.350 0.001 0.000 0.191 121 E C 2.213 178.801 176.600 -0.021 0.000 0.988 121 E CA 0.866 57.287 56.400 0.034 0.000 0.799 121 E CB -0.189 29.553 29.700 0.070 0.000 0.755 121 E HN 0.238 nan 8.360 nan 0.000 0.447 122 R N 0.683 121.171 120.500 -0.020 0.000 2.081 122 R HA -0.190 4.151 4.340 0.001 0.000 0.235 122 R C 2.386 178.673 176.300 -0.021 0.000 1.131 122 R CA 1.685 57.778 56.100 -0.011 0.000 0.960 122 R CB -0.110 30.191 30.300 0.003 0.000 0.856 122 R HN 0.235 nan 8.270 nan 0.000 0.436 123 Q N -0.466 119.304 119.800 -0.050 0.000 2.170 123 Q HA -0.115 4.225 4.340 0.001 0.000 0.203 123 Q C 1.555 177.527 176.000 -0.047 0.000 0.976 123 Q CA 1.553 57.328 55.803 -0.046 0.000 0.858 123 Q CB -0.024 28.670 28.738 -0.074 0.000 0.907 123 Q HN 0.463 nan 8.270 nan 0.000 0.433 124 A N -0.650 122.110 122.820 -0.101 0.000 2.235 124 A HA 0.209 4.530 4.320 0.001 0.000 0.208 124 A C 1.389 179.003 177.584 0.051 0.000 1.172 124 A CA 0.920 52.895 52.037 -0.104 0.000 0.786 124 A CB -0.357 18.462 19.000 -0.301 0.000 0.804 124 A HN 0.583 nan 8.150 nan 0.000 0.479 125 G N -1.624 107.196 108.800 0.033 0.000 2.141 125 G HA2 -0.183 3.777 3.960 0.001 0.000 0.231 125 G HA3 -0.183 3.777 3.960 0.001 0.000 0.231 125 G C 0.133 175.056 174.900 0.039 0.000 0.984 125 G CA -0.043 45.086 45.100 0.047 0.000 0.660 125 G HN 0.780 nan 8.290 nan 0.000 0.525 126 V N 1.400 121.330 119.914 0.026 0.000 2.540 126 V HA 0.152 4.273 4.120 0.001 0.000 0.297 126 V C 1.314 177.419 176.094 0.018 0.000 1.024 126 V CA 0.337 62.650 62.300 0.022 0.000 1.105 126 V CB 0.741 32.570 31.823 0.011 0.000 0.938 126 V HN 0.405 nan 8.190 nan 0.000 0.482 127 K N 3.398 123.809 120.400 0.018 0.000 2.485 127 K HA -0.043 4.277 4.320 0.001 0.000 0.277 127 K C 1.073 177.676 176.600 0.005 0.000 0.990 127 K CA 0.220 56.514 56.287 0.013 0.000 0.994 127 K CB 0.318 32.824 32.500 0.010 0.000 0.906 127 K HN 0.779 nan 8.250 nan 0.000 0.488 128 D N 2.011 122.416 120.400 0.008 0.000 2.157 128 D HA -0.262 4.378 4.640 0.001 0.000 0.191 128 D C 1.334 177.628 176.300 -0.011 0.000 1.004 128 D CA 1.948 55.951 54.000 0.005 0.000 0.854 128 D CB 0.050 40.859 40.800 0.016 0.000 0.936 128 D HN 0.661 nan 8.370 nan 0.000 0.446 129 D N -1.193 119.199 120.400 -0.013 0.000 2.219 129 D HA -0.072 4.569 4.640 0.001 0.000 0.205 129 D C 1.728 177.999 176.300 -0.048 0.000 0.970 129 D CA 0.690 54.673 54.000 -0.028 0.000 0.851 129 D CB 0.002 40.790 40.800 -0.020 0.000 0.943 129 D HN 0.336 nan 8.370 nan 0.000 0.488 130 L N -0.194 121.005 121.223 -0.040 0.000 2.558 130 L HA 0.221 4.561 4.340 0.001 0.000 0.225 130 L C 0.437 177.262 176.870 -0.075 0.000 1.128 130 L CA -0.019 54.790 54.840 -0.052 0.000 0.868 130 L CB 0.059 42.110 42.059 -0.014 0.000 1.006 130 L HN -0.004 nan 8.230 nan 0.000 0.454 131 I N 0.803 121.330 120.570 -0.071 0.000 2.412 131 I HA 0.277 4.448 4.170 0.001 0.000 0.296 131 I C -0.481 175.567 176.117 -0.115 0.000 0.987 131 I CA -0.470 60.785 61.300 -0.076 0.000 1.180 131 I CB 2.380 40.365 38.000 -0.025 0.000 1.340 131 I HN -0.143 nan 8.210 nan 0.000 0.455 132 I N 5.451 125.927 120.570 -0.158 0.000 2.439 132 I HA 0.240 4.410 4.170 0.001 0.000 0.283 132 I C -0.259 175.874 176.117 0.026 0.000 1.023 132 I CA -0.507 60.737 61.300 -0.093 0.000 1.100 132 I CB 1.447 39.285 38.000 -0.270 0.000 1.238 132 I HN 0.609 nan 8.210 nan 0.000 0.445 133 E N 4.571 124.787 120.200 0.027 0.000 1.936 133 E HA 0.342 4.692 4.350 0.001 0.000 0.267 133 E C 1.041 177.642 176.600 0.003 0.000 1.076 133 E CA -0.198 56.206 56.400 0.006 0.000 0.870 133 E CB 1.185 30.885 29.700 -0.000 0.000 1.093 133 E HN 0.708 nan 8.360 nan 0.000 0.411 134 A N 2.707 125.516 122.820 -0.020 0.000 2.015 134 A HA -0.154 4.166 4.320 0.001 0.000 0.219 134 A C 1.052 178.540 177.584 -0.160 0.000 1.163 134 A CA 1.113 53.086 52.037 -0.107 0.000 0.646 134 A CB -0.284 18.594 19.000 -0.204 0.000 0.806 134 A HN 0.663 nan 8.150 nan 0.000 0.448 135 H N -1.218 117.738 119.070 -0.190 0.000 2.487 135 H HA 0.420 4.977 4.556 0.001 0.000 0.290 135 H C 1.207 176.403 175.328 -0.219 0.000 1.081 135 H CA -0.387 55.512 56.048 -0.248 0.000 1.116 135 H CB 0.085 29.663 29.762 -0.307 0.000 1.560 135 H HN 0.695 nan 8.280 nan 0.000 0.548 136 G N 1.266 110.035 108.800 -0.052 0.000 2.681 136 G HA2 -0.170 3.791 3.960 0.001 0.000 0.220 136 G HA3 -0.170 3.791 3.960 0.001 0.000 0.220 136 G C -0.286 174.568 174.900 -0.076 0.000 1.353 136 G CA -0.297 44.748 45.100 -0.092 0.000 0.872 136 G HN 0.743 nan 8.290 nan 0.000 0.557 137 S N -2.596 113.036 115.700 -0.113 0.000 2.655 137 S HA 0.646 5.117 4.470 0.001 0.000 0.266 137 S C 0.260 174.735 174.600 -0.208 0.000 1.149 137 S CA 0.153 58.290 58.200 -0.106 0.000 0.818 137 S CB 0.687 63.906 63.200 0.031 0.000 1.130 137 S HN 1.237 nan 8.310 nan 0.000 0.476 138 F N 0.949 120.897 119.950 -0.003 0.000 2.771 138 F HA 0.303 4.830 4.527 0.001 0.000 0.299 138 F C 2.410 178.199 175.800 -0.018 0.000 1.177 138 F CA 0.574 58.546 58.000 -0.046 0.000 1.450 138 F CB -0.234 38.629 39.000 -0.228 0.000 1.114 138 F HN 0.773 nan 8.300 nan 0.000 0.587 139 A N -1.327 121.556 122.820 0.104 0.000 2.169 139 A HA 0.067 4.387 4.320 0.001 0.000 0.212 139 A C -0.001 177.366 177.584 -0.361 0.000 1.153 139 A CA 0.585 52.594 52.037 -0.046 0.000 0.756 139 A CB -0.612 18.371 19.000 -0.028 0.000 0.813 139 A HN 0.345 nan 8.150 nan 0.000 0.471 140 H N -3.235 115.878 119.070 0.073 0.000 2.865 140 H HA 0.664 5.221 4.556 0.001 0.000 0.372 140 H C -1.046 174.335 175.328 0.088 0.000 1.173 140 H CA -0.826 55.264 56.048 0.070 0.000 1.147 140 H CB 1.570 31.340 29.762 0.014 0.000 1.805 140 H HN 0.150 nan 8.280 nan 0.000 0.553 141 C N 2.466 121.905 119.300 0.232 0.000 2.888 141 C HA 0.542 5.003 4.460 0.001 0.000 0.308 141 C C -1.169 174.023 174.990 0.335 0.000 1.213 141 C CA -0.576 58.579 59.018 0.227 0.000 1.461 141 C CB 1.251 29.106 27.740 0.192 0.000 1.934 141 C HN 1.026 nan 8.230 nan 0.000 0.474 142 H N -0.296 118.814 119.070 0.066 0.000 3.037 142 H HA 0.468 5.024 4.556 0.001 0.000 0.355 142 H C -0.842 174.521 175.328 0.059 0.000 1.263 142 H CA -0.922 55.191 56.048 0.109 0.000 1.129 142 H CB 0.656 30.444 29.762 0.043 0.000 1.861 142 H HN 0.780 nan 8.280 nan 0.000 0.546 143 C N 4.133 123.397 119.300 -0.061 0.000 2.629 143 C HA 0.143 4.604 4.460 0.001 0.000 0.410 143 C C 2.163 177.014 174.990 -0.231 0.000 1.339 143 C CA -0.413 58.544 59.018 -0.101 0.000 1.810 143 C CB -1.843 25.945 27.740 0.080 0.000 2.549 143 C HN 0.654 nan 8.230 nan 0.000 0.589 144 I N 4.807 125.228 120.570 -0.248 0.000 3.001 144 I HA 0.195 4.365 4.170 0.001 0.000 0.268 144 I C 1.594 177.664 176.117 -0.078 0.000 1.267 144 I CA 1.260 62.430 61.300 -0.216 0.000 1.472 144 I CB -2.033 35.864 38.000 -0.173 0.000 1.089 144 I HN 0.732 nan 8.210 nan 0.000 0.468 145 G N 0.693 109.466 108.800 -0.046 0.000 2.556 145 G HA2 -0.071 3.889 3.960 0.001 0.000 0.209 145 G HA3 -0.071 3.889 3.960 0.001 0.000 0.209 145 G C 1.429 176.337 174.900 0.013 0.000 1.159 145 G CA 0.729 45.823 45.100 -0.010 0.000 0.828 145 G HN 0.614 nan 8.290 nan 0.000 0.553 146 C N -1.265 118.052 119.300 0.029 0.000 3.065 146 C HA 0.604 5.064 4.460 0.001 0.000 0.285 146 C C 2.110 177.140 174.990 0.066 0.000 1.257 146 C CA 0.357 59.404 59.018 0.047 0.000 1.691 146 C CB 0.031 27.803 27.740 0.053 0.000 2.089 146 C HN 1.266 nan 8.230 nan 0.000 0.630 147 G N 1.427 110.281 108.800 0.090 0.000 2.179 147 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 147 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 147 G C 0.142 175.134 174.900 0.153 0.000 0.977 147 G CA 0.523 45.710 45.100 0.146 0.000 0.641 147 G HN 0.939 nan 8.290 nan 0.000 0.533 148 K N 0.742 121.227 120.400 0.141 0.000 2.524 148 K HA 0.327 4.648 4.320 0.001 0.000 0.279 148 K C 0.817 177.532 176.600 0.191 0.000 0.993 148 K CA -0.165 56.200 56.287 0.130 0.000 1.030 148 K CB 0.368 32.947 32.500 0.132 0.000 0.891 148 K HN 0.078 nan 8.250 nan 0.000 0.488 149 V N 5.004 124.961 119.914 0.073 0.000 2.686 149 V HA 0.126 4.246 4.120 0.001 0.000 0.295 149 V C -0.601 175.433 176.094 -0.100 0.000 1.055 149 V CA 0.020 62.371 62.300 0.086 0.000 1.050 149 V CB 0.181 32.036 31.823 0.055 0.000 0.984 149 V HN 0.625 nan 8.190 nan 0.000 0.482 150 Y N 3.376 123.741 120.300 0.108 0.000 2.492 150 Y HA 0.467 5.018 4.550 0.001 0.000 0.346 150 Y C -2.296 173.668 175.900 0.106 0.000 0.997 150 Y CA -2.280 55.882 58.100 0.103 0.000 1.025 150 Y CB 2.315 40.845 38.460 0.116 0.000 1.263 150 Y HN 0.480 nan 8.280 nan 0.000 0.454 151 P HA 0.065 nan 4.420 nan 0.000 0.269 151 P C -2.027 175.400 177.300 0.211 0.000 1.209 151 P CA -1.056 62.137 63.100 0.154 0.000 0.776 151 P CB 0.554 32.324 31.700 0.116 0.000 0.876 152 P HA -0.135 nan 4.420 nan 0.000 0.223 152 P C 0.928 178.403 177.300 0.292 0.000 1.151 152 P CA 1.320 64.572 63.100 0.253 0.000 0.787 152 P CB 0.153 31.979 31.700 0.210 0.000 0.788 153 Q N -0.368 119.552 119.800 0.200 0.000 2.291 153 Q HA -0.060 4.280 4.340 0.001 0.000 0.206 153 Q C 2.138 178.226 176.000 0.146 0.000 0.976 153 Q CA 0.981 56.873 55.803 0.148 0.000 0.875 153 Q CB -1.056 27.741 28.738 0.098 0.000 0.927 153 Q HN 0.129 nan 8.270 nan 0.000 0.450 154 V N -0.189 119.849 119.914 0.206 0.000 2.453 154 V HA -0.176 3.945 4.120 0.001 0.000 0.247 154 V C 1.678 177.901 176.094 0.214 0.000 1.048 154 V CA 1.464 63.882 62.300 0.196 0.000 1.049 154 V CB -0.471 31.503 31.823 0.252 0.000 0.672 154 V HN 0.359 nan 8.190 nan 0.000 0.457 155 F N 1.138 121.174 119.950 0.143 0.000 2.163 155 F HA -0.072 4.455 4.527 0.001 0.000 0.297 155 F C 2.416 178.263 175.800 0.079 0.000 1.094 155 F CA 1.954 60.049 58.000 0.158 0.000 1.290 155 F CB -0.243 38.868 39.000 0.185 0.000 1.017 155 F HN -0.065 nan 8.300 nan 0.000 0.483 156 K N 0.358 120.777 120.400 0.033 0.000 2.059 156 K HA -0.244 4.077 4.320 0.001 0.000 0.212 156 K C 2.302 178.734 176.600 -0.281 0.000 1.050 156 K CA 2.046 58.159 56.287 -0.291 0.000 0.927 156 K CB -0.417 31.910 32.500 -0.288 0.000 0.714 156 K HN 0.481 nan 8.250 nan 0.000 0.447 157 S N 0.186 115.808 115.700 -0.129 0.000 2.423 157 S HA -0.093 4.378 4.470 0.001 0.000 0.231 157 S C 1.721 176.255 174.600 -0.109 0.000 1.014 157 S CA 0.974 59.115 58.200 -0.099 0.000 0.965 157 S CB -0.106 63.072 63.200 -0.036 0.000 0.785 157 S HN 0.174 nan 8.310 nan 0.000 0.495 158 K N 1.779 122.113 120.400 -0.111 0.000 2.103 158 K HA 0.146 4.467 4.320 0.001 0.000 0.207 158 K C 1.847 178.374 176.600 -0.121 0.000 1.048 158 K CA 1.187 57.419 56.287 -0.092 0.000 0.930 158 K CB -0.783 31.730 32.500 0.023 0.000 0.716 158 K HN 0.465 nan 8.250 nan 0.000 0.444 159 L N -0.497 120.601 121.223 -0.208 0.000 2.362 159 L HA -0.034 4.306 4.340 0.001 0.000 0.219 159 L C 1.770 178.543 176.870 -0.162 0.000 1.134 159 L CA 0.772 55.493 54.840 -0.198 0.000 0.807 159 L CB -0.440 41.418 42.059 -0.334 0.000 0.927 159 L HN 0.076 nan 8.230 nan 0.000 0.447 160 A N -0.511 122.227 122.820 -0.137 0.000 2.276 160 A HA 0.082 4.402 4.320 0.001 0.000 0.212 160 A C 0.621 178.208 177.584 0.005 0.000 1.230 160 A CA 0.047 52.048 52.037 -0.060 0.000 0.844 160 A CB -0.312 18.651 19.000 -0.061 0.000 0.860 160 A HN 0.330 nan 8.150 nan 0.000 0.486 161 E N -0.206 119.953 120.200 -0.068 0.000 2.204 161 E HA 0.432 4.782 4.350 0.001 0.000 0.276 161 E C -1.360 175.158 176.600 -0.136 0.000 0.974 161 E CA -0.559 55.815 56.400 -0.042 0.000 0.815 161 E CB 0.810 30.453 29.700 -0.094 0.000 1.119 161 E HN 0.508 nan 8.360 nan 0.000 0.393 162 H N 2.282 121.316 119.070 -0.060 0.000 2.708 162 H HA 0.243 4.799 4.556 0.001 0.000 0.320 162 H C -1.821 173.475 175.328 -0.053 0.000 0.991 162 H CA -1.428 54.592 56.048 -0.047 0.000 1.243 162 H CB 0.605 30.346 29.762 -0.036 0.000 1.446 162 H HN 0.390 nan 8.280 nan 0.000 0.502 163 P HA 0.288 nan 4.420 nan 0.000 0.282 163 P C -0.183 177.017 177.300 -0.167 0.000 1.287 163 P CA -0.698 62.341 63.100 -0.102 0.000 0.792 163 P CB 1.445 33.109 31.700 -0.059 0.000 1.163 164 I N 0.327 120.792 120.570 -0.175 0.000 2.452 164 I HA 0.171 4.342 4.170 0.001 0.000 0.287 164 I C 0.990 176.932 176.117 -0.291 0.000 1.079 164 I CA 0.089 61.274 61.300 -0.191 0.000 1.387 164 I CB 0.092 38.054 38.000 -0.064 0.000 1.404 164 I HN 0.420 nan 8.210 nan 0.000 0.522 165 K N 3.484 123.594 120.400 -0.483 0.000 2.466 165 K HA 0.510 4.831 4.320 0.001 0.000 0.277 165 K C -1.411 174.609 176.600 -0.967 0.000 1.039 165 K CA -1.020 54.793 56.287 -0.790 0.000 0.904 165 K CB 1.241 33.493 32.500 -0.414 0.000 1.506 165 K HN 0.311 nan 8.250 nan 0.000 0.441 166 D N 0.281 120.087 120.400 -0.989 0.000 3.133 166 D HA -0.149 4.491 4.640 0.001 0.000 0.239 166 D C -0.981 174.974 176.300 -0.574 0.000 1.136 166 D CA 0.945 54.599 54.000 -0.577 0.000 0.898 166 D CB -1.694 38.923 40.800 -0.305 0.000 0.959 166 D HN 0.405 nan 8.370 nan 0.000 0.415 167 F N -0.685 119.120 119.950 -0.241 0.000 2.450 167 F HA 0.223 4.751 4.527 0.001 0.000 0.339 167 F C 1.573 177.348 175.800 -0.042 0.000 1.146 167 F CA -1.081 56.756 58.000 -0.271 0.000 1.267 167 F CB 0.498 39.273 39.000 -0.375 0.000 1.178 167 F HN -0.132 nan 8.300 nan 0.000 0.585 168 V N 3.353 123.470 119.914 0.339 0.000 2.540 168 V HA 0.020 4.140 4.120 0.001 0.000 0.297 168 V C 0.164 176.320 176.094 0.103 0.000 1.024 168 V CA -0.133 62.288 62.300 0.202 0.000 1.105 168 V CB -0.256 31.706 31.823 0.231 0.000 0.938 168 V HN 0.545 nan 8.190 nan 0.000 0.482 169 K N 2.974 123.382 120.400 0.014 0.000 2.375 169 K HA 0.415 4.735 4.320 0.001 0.000 0.249 169 K C -0.696 175.874 176.600 -0.051 0.000 0.942 169 K CA -0.576 55.701 56.287 -0.018 0.000 0.806 169 K CB 2.273 34.780 32.500 0.012 0.000 1.227 169 K HN 0.731 nan 8.250 nan 0.000 0.430 170 C N 3.140 122.419 119.300 -0.036 0.000 2.585 170 C HA 0.082 4.543 4.460 0.001 0.000 0.406 170 C C 1.351 176.413 174.990 0.119 0.000 1.312 170 C CA -0.205 58.844 59.018 0.052 0.000 1.924 170 C CB -0.799 26.991 27.740 0.084 0.000 2.578 170 C HN 0.891 nan 8.230 nan 0.000 0.580 171 D N 3.900 124.426 120.400 0.210 0.000 2.378 171 D HA -0.064 4.576 4.640 0.001 0.000 0.227 171 D C 1.150 177.512 176.300 0.104 0.000 1.012 171 D CA 0.667 54.752 54.000 0.142 0.000 0.905 171 D CB -0.022 40.866 40.800 0.146 0.000 0.895 171 D HN 0.425 nan 8.370 nan 0.000 0.532 172 V N 0.028 120.006 119.914 0.107 0.000 2.735 172 V HA -0.041 4.079 4.120 0.001 0.000 0.234 172 V C 2.516 178.644 176.094 0.056 0.000 1.121 172 V CA 0.938 63.282 62.300 0.073 0.000 1.160 172 V CB 0.207 32.074 31.823 0.073 0.000 0.908 172 V HN 0.605 nan 8.190 nan 0.000 0.495 173 C N 0.301 119.637 119.300 0.060 0.000 2.780 173 C HA 0.575 5.035 4.460 0.001 0.000 0.267 173 C C 2.064 177.070 174.990 0.026 0.000 1.266 173 C CA 0.174 59.214 59.018 0.037 0.000 1.709 173 C CB -0.207 27.553 27.740 0.033 0.000 1.975 173 C HN 1.038 nan 8.230 nan 0.000 0.582 174 G N 0.629 109.447 108.800 0.030 0.000 2.205 174 G HA2 -0.187 3.773 3.960 0.001 0.000 0.261 174 G HA3 -0.187 3.773 3.960 0.001 0.000 0.261 174 G C -0.068 174.831 174.900 -0.001 0.000 0.980 174 G CA 0.627 45.736 45.100 0.015 0.000 0.632 174 G HN 0.623 nan 8.290 nan 0.000 0.533 175 E N -0.103 120.094 120.200 -0.006 0.000 2.376 175 E HA 0.547 4.897 4.350 0.001 0.000 0.254 175 E C 1.188 177.770 176.600 -0.031 0.000 1.213 175 E CA -0.651 55.735 56.400 -0.024 0.000 0.945 175 E CB 0.428 30.114 29.700 -0.022 0.000 1.057 175 E HN 0.380 nan 8.360 nan 0.000 0.479 176 L N 0.540 121.742 121.223 -0.035 0.000 2.439 176 L HA 0.096 4.436 4.340 0.001 0.000 0.269 176 L C 0.051 176.921 176.870 -0.001 0.000 1.179 176 L CA -0.326 54.514 54.840 0.000 0.000 0.828 176 L CB 0.610 42.651 42.059 -0.030 0.000 1.106 176 L HN 0.081 nan 8.230 nan 0.000 0.467 177 V N 3.262 123.186 119.914 0.018 0.000 2.427 177 V HA 0.345 4.466 4.120 0.001 0.000 0.286 177 V C 0.035 176.131 176.094 0.004 0.000 1.034 177 V CA -0.504 61.736 62.300 -0.100 0.000 0.893 177 V CB 1.569 33.239 31.823 -0.254 0.000 0.982 177 V HN 0.790 nan 8.190 nan 0.000 0.452 178 K N 5.528 125.798 120.400 -0.216 0.000 2.350 178 K HA 0.745 5.065 4.320 0.001 0.000 0.241 178 K C -3.061 173.318 176.600 -0.368 0.000 0.994 178 K CA -2.293 53.769 56.287 -0.375 0.000 0.839 178 K CB 2.129 34.163 32.500 -0.776 0.000 1.244 178 K HN 0.243 nan 8.250 nan 0.000 0.443 179 P HA -0.076 nan 4.420 nan 0.000 0.266 179 P C -0.575 176.600 177.300 -0.208 0.000 1.193 179 P CA 0.079 63.020 63.100 -0.265 0.000 0.770 179 P CB 0.515 32.047 31.700 -0.280 0.000 0.836 180 A N 3.848 126.611 122.820 -0.095 0.000 2.711 180 A HA 0.082 4.402 4.320 0.001 0.000 0.242 180 A C 0.479 177.921 177.584 -0.238 0.000 1.607 180 A CA 0.105 52.049 52.037 -0.154 0.000 1.370 180 A CB -1.572 17.357 19.000 -0.120 0.000 0.934 180 A HN 0.453 nan 8.150 nan 0.000 0.628 181 I N 0.686 121.057 120.570 -0.331 0.000 2.371 181 I HA 0.084 4.254 4.170 0.001 0.000 0.290 181 I C -0.009 175.944 176.117 -0.273 0.000 1.028 181 I CA -0.482 60.611 61.300 -0.345 0.000 1.345 181 I CB 1.661 39.406 38.000 -0.426 0.000 1.407 181 I HN 0.005 nan 8.210 nan 0.000 0.501 182 V N 7.680 127.434 119.914 -0.265 0.000 2.425 182 V HA -0.024 4.097 4.120 0.001 0.000 0.276 182 V C 0.277 176.222 176.094 -0.248 0.000 1.017 182 V CA 0.275 62.424 62.300 -0.252 0.000 1.062 182 V CB -0.875 30.800 31.823 -0.246 0.000 0.997 182 V HN 0.313 nan 8.190 nan 0.000 0.476 183 F N 4.034 123.742 119.950 -0.403 0.000 2.370 183 F HA 0.534 5.061 4.527 0.001 0.000 0.319 183 F C 0.466 176.054 175.800 -0.354 0.000 1.129 183 F CA -1.790 55.992 58.000 -0.363 0.000 1.109 183 F CB 0.390 39.278 39.000 -0.187 0.000 1.262 183 F HN 0.284 nan 8.300 nan 0.000 0.534 184 F N 0.787 120.761 119.950 0.040 0.000 2.572 184 F HA 0.355 4.882 4.527 0.001 0.000 0.370 184 F C 1.302 177.141 175.800 0.065 0.000 1.103 184 F CA 1.286 59.299 58.000 0.021 0.000 1.286 184 F CB -0.101 38.931 39.000 0.052 0.000 1.105 184 F HN 0.647 nan 8.300 nan 0.000 0.583 185 G N 1.529 110.439 108.800 0.183 0.000 2.217 185 G HA2 -0.230 3.731 3.960 0.001 0.000 0.246 185 G HA3 -0.230 3.731 3.960 0.001 0.000 0.246 185 G C 0.066 175.009 174.900 0.072 0.000 0.990 185 G CA -0.153 45.029 45.100 0.136 0.000 0.627 185 G HN 0.576 nan 8.290 nan 0.000 0.522 186 E N 0.911 121.128 120.200 0.028 0.000 2.250 186 E HA 0.484 4.835 4.350 0.001 0.000 0.269 186 E C -0.749 175.837 176.600 -0.023 0.000 1.018 186 E CA -0.924 55.471 56.400 -0.009 0.000 0.873 186 E CB 0.874 30.543 29.700 -0.053 0.000 1.134 186 E HN 0.195 nan 8.360 nan 0.000 0.403 187 D N 0.823 121.215 120.400 -0.013 0.000 2.344 187 D HA 0.145 4.785 4.640 0.001 0.000 0.244 187 D C -0.101 176.182 176.300 -0.029 0.000 1.134 187 D CA -0.298 53.701 54.000 -0.002 0.000 0.930 187 D CB 0.645 41.457 40.800 0.021 0.000 1.175 187 D HN 0.062 nan 8.370 nan 0.000 0.437 188 L N 2.204 123.422 121.223 -0.009 0.000 2.472 188 L HA 0.221 4.562 4.340 0.001 0.000 0.260 188 L C -1.689 175.192 176.870 0.019 0.000 1.209 188 L CA -1.051 53.774 54.840 -0.025 0.000 0.817 188 L CB -0.727 41.281 42.059 -0.084 0.000 1.106 188 L HN 0.282 nan 8.230 nan 0.000 0.479 189 P HA 0.039 nan 4.420 nan 0.000 0.269 189 P C -0.203 177.157 177.300 0.100 0.000 1.209 189 P CA -0.228 62.881 63.100 0.015 0.000 0.776 189 P CB 0.568 32.259 31.700 -0.016 0.000 0.876 190 D N 0.762 121.198 120.400 0.061 0.000 2.149 190 D HA -0.149 4.492 4.640 0.001 0.000 0.198 190 D C 1.868 178.230 176.300 0.104 0.000 0.990 190 D CA 1.877 55.925 54.000 0.081 0.000 0.839 190 D CB -0.542 40.280 40.800 0.037 0.000 0.948 190 D HN 0.482 nan 8.370 nan 0.000 0.460 191 S N -0.201 115.550 115.700 0.086 0.000 2.465 191 S HA -0.184 4.287 4.470 0.001 0.000 0.241 191 S C 1.850 176.547 174.600 0.161 0.000 1.000 191 S CA 0.284 58.537 58.200 0.088 0.000 0.964 191 S CB -0.633 62.595 63.200 0.046 0.000 0.763 191 S HN 0.263 nan 8.310 nan 0.000 0.512 192 F N 2.846 122.857 119.950 0.100 0.000 2.022 192 F HA -0.018 4.510 4.527 0.001 0.000 0.293 192 F C 2.559 178.498 175.800 0.230 0.000 1.142 192 F CA 1.745 59.852 58.000 0.178 0.000 1.177 192 F CB -0.977 38.113 39.000 0.151 0.000 0.982 192 F HN 0.183 nan 8.300 nan 0.000 0.473 193 S N -0.004 115.768 115.700 0.121 0.000 2.382 193 S HA -0.200 4.270 4.470 0.001 0.000 0.228 193 S C 1.847 176.467 174.600 0.034 0.000 1.027 193 S CA 1.564 59.781 58.200 0.027 0.000 0.991 193 S CB -0.438 62.844 63.200 0.136 0.000 0.823 193 S HN 0.488 nan 8.310 nan 0.000 0.469 194 E N 0.272 120.507 120.200 0.058 0.000 2.072 194 E HA -0.084 4.267 4.350 0.001 0.000 0.191 194 E C 2.028 178.651 176.600 0.039 0.000 0.985 194 E CA 1.464 57.887 56.400 0.038 0.000 0.801 194 E CB -0.140 29.582 29.700 0.038 0.000 0.750 194 E HN 0.393 nan 8.360 nan 0.000 0.452 195 T N 0.221 114.820 114.554 0.075 0.000 2.942 195 T HA -0.115 4.235 4.350 0.001 0.000 0.265 195 T C 1.186 176.010 174.700 0.207 0.000 1.062 195 T CA 0.453 62.617 62.100 0.106 0.000 1.139 195 T CB -0.203 68.718 68.868 0.088 0.000 0.883 195 T HN 0.422 nan 8.240 nan 0.000 0.468 196 W N 1.711 122.980 121.300 -0.052 0.000 2.436 196 W HA -0.055 4.606 4.660 0.001 0.000 0.284 196 W C 1.768 178.227 176.519 -0.101 0.000 1.225 196 W CA 0.036 57.293 57.345 -0.147 0.000 1.271 196 W CB -0.211 28.952 29.460 -0.494 0.000 1.114 196 W HN 0.171 nan 8.180 nan 0.000 0.559 197 L N 2.553 123.675 121.223 -0.167 0.000 1.970 197 L HA -0.282 4.058 4.340 0.001 0.000 0.212 197 L C 1.956 178.707 176.870 -0.198 0.000 1.071 197 L CA 2.358 57.059 54.840 -0.231 0.000 0.751 197 L CB -1.427 40.571 42.059 -0.102 0.000 0.889 197 L HN -0.134 nan 8.230 nan 0.000 0.432 198 N N -0.001 118.646 118.700 -0.088 0.000 2.104 198 N HA -0.177 4.564 4.740 0.001 0.000 0.190 198 N C 1.530 177.030 175.510 -0.016 0.000 1.024 198 N CA 1.648 54.676 53.050 -0.036 0.000 0.853 198 N CB -0.504 37.980 38.487 -0.005 0.000 1.008 198 N HN 0.462 nan 8.380 nan 0.000 0.424 199 D N -0.265 120.113 120.400 -0.036 0.000 2.194 199 D HA 0.063 4.703 4.640 0.001 0.000 0.204 199 D C 1.827 178.041 176.300 -0.143 0.000 0.964 199 D CA 0.494 54.510 54.000 0.027 0.000 0.846 199 D CB -0.168 40.759 40.800 0.211 0.000 0.962 199 D HN 0.045 nan 8.370 nan 0.000 0.490 200 S N 0.348 115.692 115.700 -0.595 0.000 2.368 200 S HA -0.177 4.294 4.470 0.001 0.000 0.225 200 S C 1.825 176.260 174.600 -0.275 0.000 1.030 200 S CA 1.025 58.801 58.200 -0.707 0.000 0.999 200 S CB -0.051 62.585 63.200 -0.940 0.000 0.844 200 S HN 0.364 nan 8.310 nan 0.000 0.459 201 E N -0.570 119.521 120.200 -0.181 0.000 2.106 201 E HA -0.194 4.157 4.350 0.001 0.000 0.192 201 E C 1.838 178.444 176.600 0.010 0.000 0.984 201 E CA 1.018 57.370 56.400 -0.081 0.000 0.806 201 E CB -0.193 29.469 29.700 -0.063 0.000 0.750 201 E HN 0.706 nan 8.360 nan 0.000 0.458 202 W N 1.070 122.304 121.300 -0.111 0.000 2.388 202 W HA -0.127 4.533 4.660 0.001 0.000 0.294 202 W C 1.695 178.184 176.519 -0.050 0.000 1.212 202 W CA 1.206 58.516 57.345 -0.058 0.000 1.271 202 W CB -0.136 29.308 29.460 -0.027 0.000 1.126 202 W HN 0.044 nan 8.180 nan 0.000 0.535 203 L N 0.479 121.765 121.223 0.105 0.000 1.994 203 L HA -0.210 4.131 4.340 0.001 0.000 0.208 203 L C 2.767 179.556 176.870 -0.134 0.000 1.071 203 L CA 1.779 56.602 54.840 -0.028 0.000 0.745 203 L CB -0.988 41.111 42.059 0.066 0.000 0.892 203 L HN -0.102 nan 8.230 nan 0.000 0.431 204 R N -0.173 120.262 120.500 -0.107 0.000 2.103 204 R HA -0.177 4.163 4.340 0.001 0.000 0.242 204 R C 2.054 178.274 176.300 -0.133 0.000 1.142 204 R CA 1.322 57.358 56.100 -0.107 0.000 0.960 204 R CB -0.309 29.936 30.300 -0.093 0.000 0.858 204 R HN 0.371 nan 8.270 nan 0.000 0.439 205 E N 0.285 120.387 120.200 -0.162 0.000 2.358 205 E HA -0.064 4.286 4.350 0.001 0.000 0.195 205 E C 1.546 178.017 176.600 -0.215 0.000 1.010 205 E CA 0.589 56.892 56.400 -0.162 0.000 0.856 205 E CB 0.185 29.810 29.700 -0.126 0.000 0.795 205 E HN 0.187 nan 8.360 nan 0.000 0.504 206 K N 0.462 120.675 120.400 -0.312 0.000 2.305 206 K HA 0.111 4.431 4.320 0.001 0.000 0.199 206 K C 2.034 178.515 176.600 -0.200 0.000 1.047 206 K CA 0.254 56.340 56.287 -0.335 0.000 0.976 206 K CB 0.091 32.255 32.500 -0.561 0.000 0.765 206 K HN 0.219 nan 8.250 nan 0.000 0.474 207 I N 0.853 121.329 120.570 -0.157 0.000 2.830 207 I HA -0.107 4.063 4.170 0.001 0.000 0.263 207 I C 1.211 177.278 176.117 -0.084 0.000 1.230 207 I CA 0.816 62.055 61.300 -0.101 0.000 1.480 207 I CB -0.133 37.821 38.000 -0.077 0.000 1.095 207 I HN -0.029 nan 8.210 nan 0.000 0.455 208 T N 0.733 115.231 114.554 -0.092 0.000 3.378 208 T HA 0.263 4.613 4.350 0.001 0.000 0.359 208 T C 0.228 174.881 174.700 -0.078 0.000 1.815 208 T CA -0.603 61.453 62.100 -0.074 0.000 1.509 208 T CB -0.233 68.597 68.868 -0.064 0.000 1.049 208 T HN 0.265 nan 8.240 nan 0.000 0.705 216 Q N 2.084 121.866 119.800 -0.031 0.000 2.289 216 Q HA 0.260 4.601 4.340 0.001 0.000 0.273 216 Q C -2.119 173.971 176.000 0.151 0.000 1.029 216 Q CA -0.882 54.932 55.803 0.018 0.000 0.896 216 Q CB 0.156 28.897 28.738 0.005 0.000 1.182 216 Q HN 0.318 nan 8.270 nan 0.000 0.385 217 P HA 0.391 nan 4.420 nan 0.000 0.280 217 P C -0.969 176.397 177.300 0.111 0.000 1.272 217 P CA -0.699 62.475 63.100 0.123 0.000 0.819 217 P CB 1.169 32.891 31.700 0.038 0.000 1.122 218 L N 0.573 121.850 121.223 0.090 0.000 2.431 218 L HA 0.408 4.749 4.340 0.001 0.000 0.266 218 L C -0.852 176.031 176.870 0.021 0.000 0.978 218 L CA -0.841 53.976 54.840 -0.039 0.000 0.822 218 L CB 2.059 44.048 42.059 -0.116 0.000 1.310 218 L HN 0.086 nan 8.230 nan 0.000 0.409 219 V N 5.148 125.069 119.914 0.012 0.000 2.448 219 V HA 0.561 4.681 4.120 0.001 0.000 0.295 219 V C -0.223 175.857 176.094 -0.024 0.000 1.025 219 V CA -0.581 61.727 62.300 0.013 0.000 0.859 219 V CB 1.853 33.722 31.823 0.077 0.000 0.988 219 V HN 0.436 nan 8.190 nan 0.000 0.431 220 I N 5.257 125.753 120.570 -0.123 0.000 2.418 220 I HA 0.441 4.611 4.170 0.001 0.000 0.287 220 I C -0.414 175.725 176.117 0.038 0.000 1.008 220 I CA -0.546 60.716 61.300 -0.064 0.000 1.104 220 I CB 2.071 39.971 38.000 -0.166 0.000 1.264 220 I HN 0.285 nan 8.210 nan 0.000 0.438 221 V N 7.306 127.235 119.914 0.026 0.000 2.427 221 V HA 0.542 4.663 4.120 0.001 0.000 0.286 221 V C 0.011 176.041 176.094 -0.107 0.000 1.034 221 V CA -0.570 61.746 62.300 0.027 0.000 0.893 221 V CB 2.171 34.029 31.823 0.057 0.000 0.982 221 V HN 0.466 nan 8.190 nan 0.000 0.452 222 V N 2.583 122.442 119.914 -0.092 0.000 2.733 222 V HA 0.757 4.877 4.120 0.001 0.000 0.306 222 V C 0.605 176.545 176.094 -0.257 0.000 1.084 222 V CA -0.034 62.108 62.300 -0.264 0.000 0.905 222 V CB 1.418 33.007 31.823 -0.390 0.000 1.010 222 V HN 1.167 nan 8.190 nan 0.000 0.424 223 G N 2.624 111.265 108.800 -0.265 0.000 2.272 223 G HA2 -0.164 3.796 3.960 0.001 0.000 0.280 223 G HA3 -0.164 3.796 3.960 0.001 0.000 0.280 223 G C 0.052 174.860 174.900 -0.153 0.000 1.067 223 G CA 0.770 45.740 45.100 -0.217 0.000 0.902 223 G HN 1.231 nan 8.290 nan 0.000 0.500 224 T N -1.779 112.703 114.554 -0.121 0.000 2.912 224 T HA 0.656 5.007 4.350 0.001 0.000 0.299 224 T C 1.440 176.106 174.700 -0.056 0.000 1.052 224 T CA 0.763 62.815 62.100 -0.079 0.000 0.996 224 T CB 1.376 70.215 68.868 -0.047 0.000 1.070 224 T HN 1.135 nan 8.240 nan 0.000 0.465 225 S N 3.764 119.440 115.700 -0.039 0.000 2.527 225 S HA 0.143 4.614 4.470 0.001 0.000 0.222 225 S C 1.121 175.718 174.600 -0.005 0.000 0.985 225 S CA 0.085 58.272 58.200 -0.021 0.000 0.921 225 S CB -0.983 62.208 63.200 -0.014 0.000 0.772 225 S HN 0.926 nan 8.310 nan 0.000 0.529 226 L N -0.197 121.022 121.223 -0.007 0.000 3.713 226 L HA -0.246 4.094 4.340 0.001 0.000 0.499 226 L C 0.986 177.800 176.870 -0.093 0.000 1.281 226 L CA 0.286 55.111 54.840 -0.025 0.000 0.796 226 L CB -1.947 40.131 42.059 0.033 0.000 1.535 226 L HN 0.548 nan 8.230 nan 0.000 0.851 227 A N -0.896 121.874 122.820 -0.084 0.000 2.456 227 A HA 0.535 4.855 4.320 0.001 0.000 0.237 227 A C 0.366 177.930 177.584 -0.034 0.000 1.217 227 A CA 0.169 52.181 52.037 -0.041 0.000 0.962 227 A CB 0.800 19.824 19.000 0.039 0.000 1.079 227 A HN 0.144 nan 8.150 nan 0.000 0.536 228 V N 1.067 120.931 119.914 -0.082 0.000 2.398 228 V HA 0.417 4.537 4.120 0.001 0.000 0.286 228 V C -0.973 175.061 176.094 -0.100 0.000 1.026 228 V CA -0.537 61.785 62.300 0.035 0.000 0.868 228 V CB 0.646 32.546 31.823 0.129 0.000 0.982 228 V HN 0.387 nan 8.190 nan 0.000 0.443 229 Y N 5.572 125.966 120.300 0.157 0.000 2.457 229 Y HA 0.476 5.027 4.550 0.001 0.000 0.333 229 Y C -0.954 175.016 175.900 0.116 0.000 1.119 229 Y CA -1.817 56.366 58.100 0.139 0.000 1.143 229 Y CB 1.344 39.868 38.460 0.108 0.000 1.230 229 Y HN 0.471 nan 8.280 nan 0.000 0.469 230 P HA -0.023 nan 4.420 nan 0.000 0.249 230 P C 1.351 178.793 177.300 0.237 0.000 1.229 230 P CA 0.499 63.783 63.100 0.306 0.000 0.788 230 P CB 0.037 31.903 31.700 0.277 0.000 1.072 231 F N 2.497 122.415 119.950 -0.054 0.000 2.091 231 F HA -0.218 4.309 4.527 0.001 0.000 0.299 231 F C 2.183 177.907 175.800 -0.126 0.000 1.103 231 F CA 1.884 59.835 58.000 -0.083 0.000 1.228 231 F CB -0.418 38.460 39.000 -0.203 0.000 0.984 231 F HN -0.026 nan 8.300 nan 0.000 0.477 232 A N -1.274 121.512 122.820 -0.057 0.000 2.239 232 A HA -0.029 4.291 4.320 0.001 0.000 0.209 232 A C 2.029 179.524 177.584 -0.149 0.000 1.171 232 A CA 1.245 53.138 52.037 -0.240 0.000 0.768 232 A CB -0.834 17.743 19.000 -0.705 0.000 0.790 232 A HN 0.366 nan 8.150 nan 0.000 0.478 233 S N -0.038 115.683 115.700 0.035 0.000 2.561 233 S HA 0.062 4.532 4.470 0.001 0.000 0.225 233 S C 1.571 176.132 174.600 -0.064 0.000 0.977 233 S CA 0.432 58.717 58.200 0.141 0.000 0.926 233 S CB -0.288 63.050 63.200 0.230 0.000 0.769 233 S HN 0.601 nan 8.310 nan 0.000 0.533 234 L N 1.308 122.347 121.223 -0.307 0.000 2.017 234 L HA -0.053 4.288 4.340 0.001 0.000 0.208 234 L C -0.768 175.899 176.870 -0.338 0.000 1.073 234 L CA 1.342 55.833 54.840 -0.581 0.000 0.745 234 L CB -2.092 39.224 42.059 -1.239 0.000 0.894 234 L HN 0.164 nan 8.230 nan 0.000 0.432 235 P HA -0.200 nan 4.420 nan 0.000 0.218 235 P C 1.342 178.554 177.300 -0.147 0.000 1.149 235 P CA 1.271 64.265 63.100 -0.177 0.000 0.817 235 P CB -0.087 31.547 31.700 -0.110 0.000 0.785 236 E N 0.616 120.763 120.200 -0.089 0.000 2.204 236 E HA -0.198 4.153 4.350 0.001 0.000 0.194 236 E C 1.126 177.730 176.600 0.007 0.000 0.989 236 E CA 1.107 57.479 56.400 -0.048 0.000 0.824 236 E CB -0.743 28.955 29.700 -0.003 0.000 0.756 236 E HN 0.367 nan 8.360 nan 0.000 0.477 237 E N 0.792 121.035 120.200 0.072 0.000 2.489 237 E HA 0.146 4.496 4.350 0.001 0.000 0.193 237 E C 0.290 177.032 176.600 0.237 0.000 1.057 237 E CA -0.238 56.271 56.400 0.182 0.000 0.866 237 E CB 0.133 30.045 29.700 0.353 0.000 0.916 237 E HN 0.339 nan 8.360 nan 0.000 0.500 238 I N 2.960 123.633 120.570 0.172 0.000 2.648 238 I HA 0.027 4.197 4.170 0.001 0.000 0.284 238 I C -2.063 174.085 176.117 0.051 0.000 1.153 238 I CA -1.954 59.437 61.300 0.151 0.000 1.426 238 I CB 0.116 38.162 38.000 0.076 0.000 1.381 238 I HN -0.248 nan 8.210 nan 0.000 0.571 239 P HA 0.024 nan 4.420 nan 0.000 0.266 239 P C 0.363 177.656 177.300 -0.011 0.000 1.195 239 P CA -0.224 62.872 63.100 -0.007 0.000 0.768 239 P CB 0.554 32.242 31.700 -0.021 0.000 0.838 240 R N 3.492 123.980 120.500 -0.020 0.000 2.119 240 R HA -0.195 4.145 4.340 0.001 0.000 0.246 240 R C 1.150 177.440 176.300 -0.016 0.000 1.146 240 R CA 1.910 57.996 56.100 -0.023 0.000 0.962 240 R CB -0.329 29.958 30.300 -0.023 0.000 0.863 240 R HN 0.412 nan 8.270 nan 0.000 0.442 241 K N -0.502 119.889 120.400 -0.014 0.000 2.417 241 K HA 0.140 4.461 4.320 0.001 0.000 0.196 241 K C -0.536 176.066 176.600 0.005 0.000 1.023 241 K CA -0.043 56.239 56.287 -0.007 0.000 1.122 241 K CB 0.923 33.413 32.500 -0.017 0.000 0.850 241 K HN -0.023 nan 8.250 nan 0.000 0.521 242 V N 2.467 122.385 119.914 0.007 0.000 2.383 242 V HA 0.094 4.214 4.120 0.001 0.000 0.275 242 V C 0.193 176.305 176.094 0.029 0.000 1.036 242 V CA -0.905 61.410 62.300 0.026 0.000 0.889 242 V CB 1.179 33.022 31.823 0.033 0.000 0.985 242 V HN 0.141 nan 8.190 nan 0.000 0.459 243 K N 5.501 125.926 120.400 0.042 0.000 2.472 243 K HA 0.103 4.423 4.320 0.001 0.000 0.280 243 K C -0.007 176.601 176.600 0.013 0.000 1.028 243 K CA 0.200 56.501 56.287 0.023 0.000 1.045 243 K CB 0.301 32.796 32.500 -0.008 0.000 0.902 243 K HN 0.585 nan 8.250 nan 0.000 0.478 244 R N 3.054 123.579 120.500 0.042 0.000 2.338 244 R HA 0.324 4.665 4.340 0.001 0.000 0.317 244 R C -0.909 175.507 176.300 0.193 0.000 0.968 244 R CA -0.869 55.301 56.100 0.117 0.000 0.849 244 R CB 1.672 32.020 30.300 0.079 0.000 1.128 244 R HN 0.278 nan 8.270 nan 0.000 0.448 245 V N 4.354 124.362 119.914 0.156 0.000 2.581 245 V HA 0.378 4.498 4.120 0.001 0.000 0.303 245 V C -0.672 175.374 176.094 -0.079 0.000 1.041 245 V CA -0.918 61.422 62.300 0.067 0.000 0.907 245 V CB 1.862 33.707 31.823 0.037 0.000 0.994 245 V HN 0.489 nan 8.190 nan 0.000 0.442 246 L N 5.107 126.126 121.223 -0.339 0.000 2.343 246 L HA 0.603 4.943 4.340 0.001 0.000 0.278 246 L C -0.611 175.962 176.870 -0.495 0.000 0.996 246 L CA 0.015 54.466 54.840 -0.649 0.000 0.831 246 L CB 1.186 42.517 42.059 -1.214 0.000 1.232 246 L HN 0.811 nan 8.230 nan 0.000 0.413 247 C N 5.570 124.549 119.300 -0.535 0.000 2.225 247 C HA 0.789 5.249 4.460 0.001 0.000 0.323 247 C C -0.369 174.367 174.990 -0.424 0.000 1.164 247 C CA -0.229 58.425 59.018 -0.606 0.000 1.565 247 C CB -1.095 25.962 27.740 -1.138 0.000 2.124 247 C HN 0.920 nan 8.230 nan 0.000 0.461 248 N N 3.160 121.687 118.700 -0.288 0.000 2.431 248 N HA 0.347 5.088 4.740 0.001 0.000 0.275 248 N C 0.589 176.050 175.510 -0.082 0.000 1.091 248 N CA -0.750 52.186 53.050 -0.190 0.000 0.922 248 N CB 1.204 39.573 38.487 -0.197 0.000 1.666 248 N HN 0.487 nan 8.380 nan 0.000 0.484 249 L N 0.091 121.250 121.223 -0.107 0.000 2.129 249 L HA -0.065 4.275 4.340 0.001 0.000 0.212 249 L C 0.307 177.101 176.870 -0.127 0.000 1.087 249 L CA 1.410 56.173 54.840 -0.129 0.000 0.757 249 L CB -0.248 41.719 42.059 -0.152 0.000 0.896 249 L HN 0.569 nan 8.230 nan 0.000 0.434 250 E N -1.410 118.748 120.200 -0.070 0.000 2.343 250 E HA 0.254 4.605 4.350 0.001 0.000 0.270 250 E C -0.711 175.916 176.600 0.046 0.000 0.895 250 E CA -0.588 55.770 56.400 -0.070 0.000 0.767 250 E CB 2.011 31.663 29.700 -0.080 0.000 1.248 250 E HN -0.138 nan 8.360 nan 0.000 0.440 251 T N 1.692 116.336 114.554 0.150 0.000 2.817 251 T HA 0.283 4.634 4.350 0.001 0.000 0.295 251 T C -0.176 174.551 174.700 0.045 0.000 0.958 251 T CA -0.217 61.934 62.100 0.085 0.000 1.157 251 T CB -0.129 68.816 68.868 0.127 0.000 0.898 251 T HN 0.298 nan 8.240 nan 0.000 0.536 252 V N 0.382 120.322 119.914 0.042 0.000 3.159 252 V HA 1.010 5.131 4.120 0.001 0.000 0.308 252 V C 0.536 176.718 176.094 0.146 0.000 1.190 252 V CA -0.154 62.184 62.300 0.063 0.000 1.037 252 V CB 1.227 33.061 31.823 0.018 0.000 1.060 252 V HN 1.164 nan 8.190 nan 0.000 0.437 253 G N 1.949 110.825 108.800 0.126 0.000 2.527 253 G HA2 -0.329 3.632 3.960 0.001 0.000 0.268 253 G HA3 -0.329 3.632 3.960 0.001 0.000 0.268 253 G C 0.382 175.367 174.900 0.142 0.000 1.175 253 G CA 1.235 46.421 45.100 0.143 0.000 0.962 253 G HN 1.445 nan 8.290 nan 0.000 0.560 254 D N -0.345 120.125 120.400 0.116 0.000 2.312 254 D HA 0.168 4.809 4.640 0.001 0.000 0.211 254 D C 2.226 178.519 176.300 -0.012 0.000 0.964 254 D CA 1.333 55.336 54.000 0.006 0.000 0.877 254 D CB -0.138 40.601 40.800 -0.101 0.000 0.924 254 D HN 0.294 nan 8.370 nan 0.000 0.515 255 F N 0.256 120.206 119.950 0.001 0.000 2.661 255 F HA 0.171 4.698 4.527 0.001 0.000 0.298 255 F C 2.257 178.058 175.800 0.001 0.000 1.137 255 F CA 0.469 58.465 58.000 -0.007 0.000 1.454 255 F CB -0.086 38.901 39.000 -0.023 0.000 1.103 255 F HN -0.067 nan 8.300 nan 0.000 0.577 256 K N 0.385 120.895 120.400 0.183 0.000 2.287 256 K HA 0.173 4.494 4.320 0.001 0.000 0.199 256 K C 2.165 178.808 176.600 0.073 0.000 1.061 256 K CA 0.861 57.214 56.287 0.110 0.000 0.976 256 K CB -0.026 32.528 32.500 0.090 0.000 0.898 256 K HN 0.113 nan 8.250 nan 0.000 0.492 257 A N 1.498 124.358 122.820 0.066 0.000 1.873 257 A HA -0.026 4.294 4.320 0.001 0.000 0.215 257 A C 0.856 178.455 177.584 0.024 0.000 1.186 257 A CA 1.167 53.230 52.037 0.042 0.000 0.616 257 A CB -0.082 18.945 19.000 0.045 0.000 0.823 257 A HN 0.356 nan 8.150 nan 0.000 0.442 258 N N -0.298 118.408 118.700 0.010 0.000 2.687 258 N HA 0.109 4.849 4.740 0.001 0.000 0.275 258 N C -0.997 174.496 175.510 -0.029 0.000 1.789 258 N CA -0.191 52.852 53.050 -0.011 0.000 0.806 258 N CB 0.944 39.416 38.487 -0.025 0.000 1.256 258 N HN 0.375 nan 8.380 nan 0.000 0.500 259 K N 1.311 121.709 120.400 -0.003 0.000 2.258 259 K HA 0.242 4.563 4.320 0.001 0.000 0.264 259 K C -0.284 176.308 176.600 -0.013 0.000 1.007 259 K CA 0.077 56.365 56.287 0.001 0.000 0.941 259 K CB 1.091 33.615 32.500 0.040 0.000 0.966 259 K HN 0.232 nan 8.250 nan 0.000 0.480 260 R N 3.655 124.144 120.500 -0.017 0.000 2.562 260 R HA 0.218 4.559 4.340 0.001 0.000 0.298 260 R C -1.811 174.491 176.300 0.004 0.000 0.961 260 R CA -2.014 54.075 56.100 -0.019 0.000 0.881 260 R CB 1.338 31.611 30.300 -0.045 0.000 1.159 260 R HN 0.440 nan 8.270 nan 0.000 0.450 261 P HA -0.265 nan 4.420 nan 0.000 0.218 261 P C 1.165 178.476 177.300 0.019 0.000 1.154 261 P CA 1.808 64.914 63.100 0.011 0.000 0.872 261 P CB 0.188 31.892 31.700 0.007 0.000 0.790 262 T N -5.558 109.008 114.554 0.020 0.000 3.113 262 T HA 0.015 4.365 4.350 0.001 0.000 0.256 262 T C 0.433 175.160 174.700 0.044 0.000 1.131 262 T CA -0.121 61.998 62.100 0.032 0.000 1.074 262 T CB -0.858 68.032 68.868 0.036 0.000 0.944 262 T HN -0.057 nan 8.240 nan 0.000 0.516 263 D N 2.173 122.603 120.400 0.049 0.000 2.658 263 D HA 0.156 4.797 4.640 0.001 0.000 0.230 263 D C -0.376 175.978 176.300 0.091 0.000 1.118 263 D CA 0.252 54.314 54.000 0.103 0.000 0.848 263 D CB 0.460 41.345 40.800 0.141 0.000 1.160 263 D HN 0.313 nan 8.370 nan 0.000 0.497 264 L N 4.124 125.402 121.223 0.091 0.000 2.298 264 L HA 0.401 4.741 4.340 0.001 0.000 0.284 264 L C -1.117 175.732 176.870 -0.034 0.000 1.013 264 L CA -0.613 54.245 54.840 0.031 0.000 0.824 264 L CB 1.103 43.182 42.059 0.033 0.000 1.221 264 L HN 0.160 nan 8.230 nan 0.000 0.418 265 I N 6.168 126.678 120.570 -0.101 0.000 2.304 265 I HA 0.351 4.521 4.170 0.001 0.000 0.291 265 I C -0.442 175.496 176.117 -0.299 0.000 1.018 265 I CA -0.197 60.948 61.300 -0.258 0.000 1.260 265 I CB 1.568 39.393 38.000 -0.292 0.000 1.390 265 I HN 0.286 nan 8.210 nan 0.000 0.475 266 V N 5.918 125.655 119.914 -0.294 0.000 2.313 266 V HA 0.251 4.371 4.120 0.001 0.000 0.278 266 V C -0.135 175.827 176.094 -0.220 0.000 1.017 266 V CA -0.811 61.367 62.300 -0.203 0.000 0.823 266 V CB 0.419 32.208 31.823 -0.057 0.000 1.010 266 V HN 0.527 nan 8.190 nan 0.000 0.443 267 H N 4.708 123.713 119.070 -0.109 0.000 3.205 267 H HA 0.546 5.103 4.556 0.001 0.000 0.262 267 H C 0.085 175.321 175.328 -0.153 0.000 1.333 267 H CA 0.232 56.195 56.048 -0.142 0.000 1.499 267 H CB 0.581 30.271 29.762 -0.119 0.000 1.609 267 H HN 0.703 nan 8.280 nan 0.000 0.498 268 Q N 2.218 121.975 119.800 -0.071 0.000 2.527 268 Q HA 0.208 4.549 4.340 0.001 0.000 0.280 268 Q C -1.615 174.336 176.000 -0.083 0.000 0.977 268 Q CA -0.712 55.044 55.803 -0.077 0.000 0.837 268 Q CB 1.117 29.902 28.738 0.078 0.000 1.454 268 Q HN 0.451 nan 8.270 nan 0.000 0.387 269 Y N 1.212 121.532 120.300 0.033 0.000 2.425 269 Y HA 0.055 4.605 4.550 0.001 0.000 0.331 269 Y C 1.759 177.682 175.900 0.038 0.000 1.157 269 Y CA 0.796 58.902 58.100 0.010 0.000 1.372 269 Y CB 1.076 39.556 38.460 0.034 0.000 1.253 269 Y HN 0.867 nan 8.280 nan 0.000 0.536 270 S N 0.057 115.831 115.700 0.123 0.000 2.402 270 S HA -0.233 4.238 4.470 0.001 0.000 0.233 270 S C 1.169 175.936 174.600 0.278 0.000 1.030 270 S CA 1.766 59.988 58.200 0.036 0.000 1.003 270 S CB -0.110 62.870 63.200 -0.365 0.000 0.813 270 S HN 0.738 nan 8.310 nan 0.000 0.477 271 D N 1.200 121.743 120.400 0.240 0.000 2.149 271 D HA 0.014 4.655 4.640 0.001 0.000 0.201 271 D C 2.063 178.521 176.300 0.264 0.000 0.972 271 D CA 1.137 55.294 54.000 0.262 0.000 0.835 271 D CB -0.345 40.559 40.800 0.174 0.000 0.966 271 D HN 0.443 nan 8.370 nan 0.000 0.476 272 E N 0.459 120.819 120.200 0.267 0.000 2.028 272 E HA -0.136 4.215 4.350 0.001 0.000 0.191 272 E C 1.869 178.610 176.600 0.235 0.000 0.988 272 E CA 0.485 57.028 56.400 0.239 0.000 0.799 272 E CB -0.657 29.209 29.700 0.277 0.000 0.755 272 E HN 0.210 nan 8.360 nan 0.000 0.447 273 F N 0.947 120.980 119.950 0.137 0.000 2.085 273 F HA -0.325 4.202 4.527 0.001 0.000 0.299 273 F C 2.025 177.906 175.800 0.135 0.000 1.096 273 F CA 2.381 60.455 58.000 0.124 0.000 1.227 273 F CB -0.731 38.339 39.000 0.117 0.000 0.983 273 F HN 0.111 nan 8.300 nan 0.000 0.482 274 A N -0.363 122.561 122.820 0.174 0.000 1.877 274 A HA -0.231 4.089 4.320 0.001 0.000 0.216 274 A C 2.096 179.628 177.584 -0.087 0.000 1.186 274 A CA 1.789 53.833 52.037 0.011 0.000 0.620 274 A CB -1.072 18.051 19.000 0.205 0.000 0.822 274 A HN 0.521 nan 8.150 nan 0.000 0.443 275 E N -0.243 119.996 120.200 0.065 0.000 2.110 275 E HA -0.213 4.138 4.350 0.001 0.000 0.193 275 E C 2.175 178.765 176.600 -0.016 0.000 0.988 275 E CA 1.683 58.130 56.400 0.077 0.000 0.804 275 E CB -0.174 29.612 29.700 0.142 0.000 0.745 275 E HN 0.741 nan 8.360 nan 0.000 0.458 276 Q N -0.564 119.208 119.800 -0.048 0.000 2.083 276 Q HA -0.101 4.239 4.340 0.001 0.000 0.198 276 Q C 2.179 178.083 176.000 -0.160 0.000 0.969 276 Q CA 1.045 56.805 55.803 -0.071 0.000 0.838 276 Q CB -0.106 28.608 28.738 -0.041 0.000 0.900 276 Q HN 0.274 nan 8.270 nan 0.000 0.436 277 L N 0.219 121.269 121.223 -0.288 0.000 2.046 277 L HA -0.134 4.206 4.340 0.001 0.000 0.208 277 L C 2.099 178.814 176.870 -0.257 0.000 1.077 277 L CA 1.399 56.046 54.840 -0.322 0.000 0.747 277 L CB -0.474 41.303 42.059 -0.469 0.000 0.896 277 L HN -0.014 nan 8.230 nan 0.000 0.432 278 V N -0.232 119.532 119.914 -0.249 0.000 2.343 278 V HA -0.273 3.848 4.120 0.001 0.000 0.247 278 V C 2.613 178.626 176.094 -0.136 0.000 1.051 278 V CA 1.807 63.972 62.300 -0.225 0.000 1.036 278 V CB -0.445 31.140 31.823 -0.395 0.000 0.654 278 V HN 0.611 nan 8.190 nan 0.000 0.451 279 E N 0.422 120.564 120.200 -0.097 0.000 2.028 279 E HA -0.216 4.134 4.350 0.001 0.000 0.191 279 E C 2.110 178.649 176.600 -0.102 0.000 0.988 279 E CA 1.526 57.892 56.400 -0.057 0.000 0.799 279 E CB -0.245 29.442 29.700 -0.023 0.000 0.755 279 E HN 0.510 nan 8.360 nan 0.000 0.447 280 E N 0.042 120.161 120.200 -0.135 0.000 2.338 280 E HA -0.093 4.257 4.350 0.001 0.000 0.197 280 E C 2.049 178.515 176.600 -0.222 0.000 1.007 280 E CA 0.549 56.862 56.400 -0.144 0.000 0.849 280 E CB -0.012 29.613 29.700 -0.126 0.000 0.774 280 E HN 0.413 nan 8.360 nan 0.000 0.506 281 L N -0.632 120.383 121.223 -0.347 0.000 2.418 281 L HA 0.081 4.421 4.340 0.001 0.000 0.218 281 L C 1.547 178.099 176.870 -0.529 0.000 1.125 281 L CA 0.610 55.078 54.840 -0.621 0.000 0.835 281 L CB -0.073 41.270 42.059 -1.194 0.000 0.953 281 L HN 0.226 nan 8.230 nan 0.000 0.454 282 G N -1.509 107.145 108.800 -0.243 0.000 2.159 282 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 282 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 282 G C 0.153 175.148 174.900 0.158 0.000 0.977 282 G CA -0.018 45.056 45.100 -0.043 0.000 0.652 282 G HN 0.318 nan 8.290 nan 0.000 0.531 283 W N 1.335 122.622 121.300 -0.021 0.000 3.391 283 W HA 0.419 5.079 4.660 0.001 0.000 0.372 283 W C 1.638 178.189 176.519 0.053 0.000 1.171 283 W CA -0.045 57.300 57.345 0.000 0.000 1.862 283 W CB -0.534 28.910 29.460 -0.027 0.000 1.048 283 W HN 0.426 nan 8.180 nan 0.000 0.726 284 Q N 0.537 120.473 119.800 0.227 0.000 2.077 284 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 284 Q C 2.031 178.159 176.000 0.213 0.000 0.989 284 Q CA 2.267 58.194 55.803 0.208 0.000 0.853 284 Q CB -0.374 28.445 28.738 0.135 0.000 0.907 284 Q HN 0.396 nan 8.270 nan 0.000 0.418 285 E N 0.370 120.668 120.200 0.163 0.000 2.017 285 E HA -0.220 4.131 4.350 0.001 0.000 0.193 285 E C 1.140 177.806 176.600 0.111 0.000 0.997 285 E CA 1.502 57.971 56.400 0.114 0.000 0.804 285 E CB 0.023 29.770 29.700 0.079 0.000 0.757 285 E HN 0.346 nan 8.360 nan 0.000 0.448 286 D N -0.253 120.216 120.400 0.116 0.000 2.178 286 D HA -0.135 4.506 4.640 0.001 0.000 0.201 286 D C 1.466 177.867 176.300 0.167 0.000 0.980 286 D CA 0.607 54.658 54.000 0.084 0.000 0.842 286 D CB -0.216 40.590 40.800 0.010 0.000 0.948 286 D HN 0.149 nan 8.370 nan 0.000 0.472 287 F N 1.601 121.584 119.950 0.055 0.000 2.031 287 F HA -0.159 4.369 4.527 0.001 0.000 0.295 287 F C 2.361 178.165 175.800 0.008 0.000 1.133 287 F CA 1.386 59.420 58.000 0.056 0.000 1.188 287 F CB -0.703 38.359 39.000 0.104 0.000 0.974 287 F HN -0.181 nan 8.300 nan 0.000 0.473 288 E N 0.651 120.899 120.200 0.080 0.000 2.164 288 E HA -0.304 4.046 4.350 0.001 0.000 0.206 288 E C 2.240 178.776 176.600 -0.108 0.000 1.032 288 E CA 2.209 58.574 56.400 -0.057 0.000 0.832 288 E CB -0.436 29.278 29.700 0.023 0.000 0.742 288 E HN 0.419 nan 8.360 nan 0.000 0.460 289 K N -0.309 120.059 120.400 -0.054 0.000 2.076 289 K HA -0.036 4.285 4.320 0.001 0.000 0.204 289 K C 2.301 178.828 176.600 -0.121 0.000 1.051 289 K CA 1.147 57.393 56.287 -0.068 0.000 0.949 289 K CB -0.196 32.288 32.500 -0.027 0.000 0.726 289 K HN 0.207 nan 8.250 nan 0.000 0.443 290 I N 1.662 122.154 120.570 -0.129 0.000 2.194 290 I HA -0.347 3.824 4.170 0.001 0.000 0.246 290 I C 2.193 178.058 176.117 -0.420 0.000 1.093 290 I CA 1.215 62.390 61.300 -0.207 0.000 1.355 290 I CB -0.237 37.687 38.000 -0.125 0.000 1.046 290 I HN 0.206 nan 8.210 nan 0.000 0.413 291 L N 0.253 121.174 121.223 -0.503 0.000 2.042 291 L HA -0.222 4.118 4.340 0.001 0.000 0.210 291 L C 2.478 179.139 176.870 -0.350 0.000 1.076 291 L CA 1.988 56.497 54.840 -0.551 0.000 0.749 291 L CB -1.311 40.439 42.059 -0.516 0.000 0.893 291 L HN 0.413 nan 8.230 nan 0.000 0.432 292 T N -1.404 113.011 114.554 -0.231 0.000 3.235 292 T HA 0.535 4.885 4.350 0.001 0.000 0.251 292 T C 0.700 175.327 174.700 -0.123 0.000 1.060 292 T CA 0.443 62.454 62.100 -0.148 0.000 0.949 292 T CB -0.213 68.594 68.868 -0.103 0.000 1.020 292 T HN 0.248 nan 8.240 nan 0.000 0.564 293 A N 0.000 122.733 122.820 -0.145 0.000 2.254 293 A HA 0.000 4.320 4.320 0.001 0.000 0.244 293 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 293 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486