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 1teu_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.225 175.328 -0.172 0.000 0.993 3 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 3 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 4 H N 0.758 119.792 119.070 -0.061 0.000 2.547 4 H HA 0.029 4.571 4.556 -0.024 0.000 0.362 4 H C 0.942 176.253 175.328 -0.029 0.000 1.181 4 H CA 0.114 56.151 56.048 -0.018 0.000 1.376 4 H CB 0.866 30.555 29.762 -0.122 0.000 1.488 4 H HN 0.460 nan 8.280 nan 0.000 0.583 5 W N 0.966 122.350 121.300 0.140 0.000 2.148 5 W HA 0.415 5.075 4.660 -0.001 0.000 0.347 5 W C -0.264 176.278 176.519 0.038 0.000 1.288 5 W CA -0.186 57.187 57.345 0.046 0.000 1.252 5 W CB -0.133 29.193 29.460 -0.224 0.000 1.156 5 W HN 0.666 nan 8.180 nan 0.000 0.580 6 G N 1.278 110.218 108.800 0.234 0.000 2.726 6 G HA2 0.347 4.284 3.960 -0.039 0.000 0.198 6 G HA3 0.347 4.284 3.960 -0.039 0.000 0.198 6 G C -1.595 173.296 174.900 -0.015 0.000 1.195 6 G CA -0.662 44.402 45.100 -0.060 0.000 0.951 6 G HN 0.463 nan 8.290 nan 0.000 0.532 7 Y N 0.945 121.240 120.300 -0.009 0.000 2.641 7 Y HA 0.456 4.975 4.550 -0.052 0.000 0.248 7 Y C 1.562 177.412 175.900 -0.084 0.000 1.170 7 Y CA -0.158 57.938 58.100 -0.005 0.000 1.201 7 Y CB 1.068 39.515 38.460 -0.022 0.000 1.232 7 Y HN 0.641 nan 8.280 nan 0.000 0.537 8 G N 0.146 108.959 108.800 0.022 0.000 2.563 8 G HA2 0.082 4.018 3.960 -0.039 0.000 0.283 8 G HA3 0.082 4.018 3.960 -0.039 0.000 0.283 8 G C 0.900 175.815 174.900 0.024 0.000 1.309 8 G CA -0.401 44.711 45.100 0.021 0.000 1.022 8 G HN 0.133 nan 8.290 nan 0.000 0.501 9 K N -1.201 119.190 120.400 -0.015 0.000 2.103 9 K HA -0.126 4.170 4.320 -0.039 0.000 0.207 9 K C 1.676 178.212 176.600 -0.108 0.000 1.048 9 K CA 1.286 57.492 56.287 -0.134 0.000 0.930 9 K CB -0.095 32.241 32.500 -0.274 0.000 0.716 9 K HN 0.569 nan 8.250 nan 0.000 0.444 10 H N -1.303 117.852 119.070 0.141 0.000 2.622 10 H HA 0.060 4.591 4.556 -0.042 0.000 0.269 10 H C 0.586 175.905 175.328 -0.015 0.000 0.977 10 H CA 0.574 56.676 56.048 0.089 0.000 1.179 10 H CB 0.574 30.375 29.762 0.066 0.000 1.458 10 H HN 0.372 nan 8.280 nan 0.000 0.531 11 N N 0.010 118.842 118.700 0.220 0.000 2.184 11 N HA 0.069 4.785 4.740 -0.039 0.000 0.234 11 N C 0.779 176.538 175.510 0.415 0.000 1.282 11 N CA -0.024 53.166 53.050 0.233 0.000 0.877 11 N CB 0.076 38.540 38.487 -0.038 0.000 1.184 11 N HN 0.027 nan 8.380 nan 0.000 0.510 12 G N 1.116 110.106 108.800 0.317 0.000 2.563 12 G HA2 0.358 4.295 3.960 -0.039 0.000 0.283 12 G HA3 0.358 4.295 3.960 -0.039 0.000 0.283 12 G C -1.596 173.047 174.900 -0.429 0.000 1.309 12 G CA -1.245 43.882 45.100 0.044 0.000 1.022 12 G HN -0.090 nan 8.290 nan 0.000 0.501 13 P HA -0.106 nan 4.420 nan 0.000 0.217 13 P C 1.678 178.443 177.300 -0.891 0.000 1.148 13 P CA 1.357 63.374 63.100 -1.803 0.000 0.828 13 P CB 0.181 31.129 31.700 -1.254 0.000 0.783 14 E N -1.604 118.269 120.200 -0.545 0.000 2.418 14 E HA -0.187 4.139 4.350 -0.039 0.000 0.197 14 E C 1.226 177.686 176.600 -0.234 0.000 1.026 14 E CA 1.153 57.326 56.400 -0.379 0.000 0.862 14 E CB -1.117 28.359 29.700 -0.374 0.000 0.799 14 E HN 0.456 nan 8.360 nan 0.000 0.518 15 H N -0.912 118.186 119.070 0.047 0.000 2.562 15 H HA 0.041 4.573 4.556 -0.041 0.000 0.267 15 H C 1.171 176.720 175.328 0.368 0.000 0.959 15 H CA 0.369 56.554 56.048 0.229 0.000 1.204 15 H CB -0.086 29.813 29.762 0.230 0.000 1.430 15 H HN 0.227 nan 8.280 nan 0.000 0.545 16 W N 1.779 123.244 121.300 0.276 0.000 2.374 16 W HA -0.128 4.510 4.660 -0.037 0.000 0.288 16 W C 2.368 179.036 176.519 0.248 0.000 1.218 16 W CA 1.245 58.737 57.345 0.245 0.000 1.245 16 W CB -1.253 28.276 29.460 0.116 0.000 1.126 16 W HN 0.593 nan 8.180 nan 0.000 0.545 17 H N -0.796 118.463 119.070 0.314 0.000 2.489 17 H HA -0.032 4.500 4.556 -0.040 0.000 0.293 17 H C 1.846 177.250 175.328 0.127 0.000 1.066 17 H CA 1.752 57.919 56.048 0.198 0.000 1.305 17 H CB -0.530 29.302 29.762 0.116 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.551 18 K N 0.198 120.317 120.400 -0.468 0.000 2.097 18 K HA -0.109 4.187 4.320 -0.039 0.000 0.206 18 K C 1.161 177.630 176.600 -0.218 0.000 1.049 18 K CA 1.496 57.550 56.287 -0.389 0.000 0.933 18 K CB 0.151 32.467 32.500 -0.307 0.000 0.717 18 K HN 0.459 nan 8.250 nan 0.000 0.442 19 D N -0.864 119.402 120.400 -0.222 0.000 2.355 19 D HA 0.037 4.654 4.640 -0.039 0.000 0.206 19 D C -0.375 175.383 176.300 -0.902 0.000 1.010 19 D CA 0.653 54.328 54.000 -0.541 0.000 0.875 19 D CB 0.497 40.887 40.800 -0.684 0.000 0.966 19 D HN 0.029 nan 8.370 nan 0.000 0.512 20 F N 0.007 119.958 119.950 0.002 0.000 2.809 20 F HA 0.300 4.802 4.527 -0.041 0.000 0.369 20 F C -1.939 173.892 175.800 0.051 0.000 1.225 20 F CA -1.966 56.031 58.000 -0.006 0.000 1.201 20 F CB 1.896 40.853 39.000 -0.071 0.000 1.527 20 F HN -0.261 nan 8.300 nan 0.000 0.565 21 P HA -0.154 nan 4.420 nan 0.000 0.219 21 P C 2.023 179.408 177.300 0.141 0.000 1.146 21 P CA 1.148 64.326 63.100 0.130 0.000 0.808 21 P CB 0.430 32.169 31.700 0.067 0.000 0.779 22 I N -0.849 119.803 120.570 0.137 0.000 2.850 22 I HA -0.239 3.907 4.170 -0.039 0.000 0.266 22 I C 1.852 178.043 176.117 0.124 0.000 1.257 22 I CA 0.620 61.987 61.300 0.112 0.000 1.465 22 I CB -0.242 37.812 38.000 0.091 0.000 1.091 22 I HN -0.098 nan 8.210 nan 0.000 0.467 23 A N 0.400 123.326 122.820 0.176 0.000 2.032 23 A HA -0.238 4.058 4.320 -0.039 0.000 0.221 23 A C 1.959 179.609 177.584 0.109 0.000 1.165 23 A CA 1.601 53.745 52.037 0.180 0.000 0.645 23 A CB -0.378 18.788 19.000 0.277 0.000 0.807 23 A HN 0.497 nan 8.150 nan 0.000 0.453 24 K N -0.135 120.319 120.400 0.091 0.000 2.576 24 K HA 0.255 4.551 4.320 -0.039 0.000 0.209 24 K C 0.839 177.465 176.600 0.044 0.000 1.049 24 K CA 0.081 56.393 56.287 0.041 0.000 1.140 24 K CB 0.527 33.041 32.500 0.024 0.000 0.871 24 K HN 0.392 nan 8.250 nan 0.000 0.479 25 G N 0.774 109.609 108.800 0.058 0.000 2.553 25 G HA2 -0.010 3.927 3.960 -0.039 0.000 0.278 25 G HA3 -0.010 3.927 3.960 -0.039 0.000 0.278 25 G C 0.521 175.450 174.900 0.048 0.000 1.349 25 G CA -0.340 44.793 45.100 0.054 0.000 1.037 25 G HN 0.103 nan 8.290 nan 0.000 0.508 26 E N -0.697 119.533 120.200 0.050 0.000 2.447 26 E HA -0.008 4.318 4.350 -0.039 0.000 0.195 26 E C 1.367 178.009 176.600 0.070 0.000 1.028 26 E CA 0.266 56.697 56.400 0.050 0.000 0.876 26 E CB 0.403 30.129 29.700 0.044 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.500 27 R N 0.536 121.088 120.500 0.086 0.000 2.711 27 R HA 0.216 4.532 4.340 -0.039 0.000 0.350 27 R C -0.197 176.197 176.300 0.156 0.000 1.146 27 R CA -0.383 55.793 56.100 0.128 0.000 1.190 27 R CB 0.295 30.671 30.300 0.128 0.000 1.312 27 R HN -0.238 nan 8.270 nan 0.000 0.635 28 Q N 0.847 120.724 119.800 0.128 0.000 2.306 28 Q HA 0.362 4.678 4.340 -0.039 0.000 0.241 28 Q C -0.485 175.599 176.000 0.141 0.000 0.948 28 Q CA -0.069 55.809 55.803 0.125 0.000 0.886 28 Q CB 2.036 30.823 28.738 0.082 0.000 1.227 28 Q HN 0.341 nan 8.270 nan 0.000 0.457 29 S N 2.025 117.806 115.700 0.134 0.000 2.599 29 S HA 0.664 5.111 4.470 -0.039 0.000 0.294 29 S C -2.351 172.218 174.600 -0.050 0.000 1.094 29 S CA -1.130 57.091 58.200 0.036 0.000 0.931 29 S CB 2.101 65.332 63.200 0.053 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.522 nan 4.420 nan 0.000 0.293 30 P C -0.937 176.126 177.300 -0.394 0.000 1.304 30 P CA -0.455 62.285 63.100 -0.600 0.000 0.767 30 P CB 0.580 31.765 31.700 -0.857 0.000 1.247 31 V N -4.336 115.285 119.914 -0.488 0.000 3.160 31 V HA 0.570 4.666 4.120 -0.039 0.000 0.310 31 V C -0.772 175.173 176.094 -0.249 0.000 1.181 31 V CA -1.089 61.014 62.300 -0.328 0.000 1.047 31 V CB 1.418 32.976 31.823 -0.442 0.000 1.068 31 V HN 0.409 nan 8.190 nan 0.000 0.441 32 D N 0.677 120.961 120.400 -0.192 0.000 2.308 32 D HA 0.443 5.059 4.640 -0.039 0.000 0.251 32 D C -0.410 175.766 176.300 -0.206 0.000 1.127 32 D CA -0.127 53.780 54.000 -0.155 0.000 0.876 32 D CB 0.882 41.608 40.800 -0.123 0.000 1.176 32 D HN 0.644 nan 8.370 nan 0.000 0.446 33 I N 3.251 123.682 120.570 -0.232 0.000 2.297 33 I HA 0.140 4.286 4.170 -0.039 0.000 0.291 33 I C -0.174 175.746 176.117 -0.329 0.000 1.033 33 I CA -0.604 60.472 61.300 -0.374 0.000 1.253 33 I CB 1.117 38.740 38.000 -0.628 0.000 1.396 33 I HN 0.380 nan 8.210 nan 0.000 0.476 34 D N 4.579 124.834 120.400 -0.241 0.000 2.365 34 D HA 0.065 4.681 4.640 -0.039 0.000 0.237 34 D C 1.460 177.666 176.300 -0.158 0.000 1.190 34 D CA -0.222 53.691 54.000 -0.145 0.000 0.867 34 D CB 1.083 41.839 40.800 -0.074 0.000 1.050 34 D HN 0.632 nan 8.370 nan 0.000 0.491 35 T N 0.570 115.007 114.554 -0.195 0.000 3.007 35 T HA -0.161 4.165 4.350 -0.039 0.000 0.270 35 T C 1.266 175.817 174.700 -0.248 0.000 1.107 35 T CA 1.136 63.127 62.100 -0.182 0.000 1.118 35 T CB -0.330 68.443 68.868 -0.158 0.000 0.889 35 T HN 0.490 nan 8.240 nan 0.000 0.506 36 H N -0.407 118.677 119.070 0.024 0.000 2.562 36 H HA 0.276 4.808 4.556 -0.039 0.000 0.267 36 H C 2.057 177.391 175.328 0.011 0.000 0.959 36 H CA 0.988 57.048 56.048 0.021 0.000 1.204 36 H CB 0.444 30.212 29.762 0.011 0.000 1.430 36 H HN 0.296 nan 8.280 nan 0.000 0.545 37 T N -0.244 114.353 114.554 0.073 0.000 3.014 37 T HA 0.306 4.632 4.350 -0.039 0.000 0.250 37 T C 0.880 175.595 174.700 0.024 0.000 1.060 37 T CA 0.213 62.338 62.100 0.042 0.000 1.040 37 T CB -0.016 68.865 68.868 0.022 0.000 0.971 37 T HN 0.343 nan 8.240 nan 0.000 0.497 38 A N 1.937 124.767 122.820 0.016 0.000 2.511 38 A HA 0.360 4.656 4.320 -0.039 0.000 0.242 38 A C 0.210 177.827 177.584 0.055 0.000 1.069 38 A CA 0.122 52.189 52.037 0.049 0.000 0.763 38 A CB 0.046 19.111 19.000 0.108 0.000 1.001 38 A HN 0.339 nan 8.150 nan 0.000 0.498 39 K N 2.247 122.682 120.400 0.057 0.000 2.234 39 K HA 0.295 4.592 4.320 -0.039 0.000 0.277 39 K C -0.872 175.753 176.600 0.042 0.000 1.038 39 K CA -0.498 55.817 56.287 0.047 0.000 0.888 39 K CB 0.440 32.959 32.500 0.033 0.000 1.091 39 K HN 0.661 nan 8.250 nan 0.000 0.467 40 Y N 3.671 123.911 120.300 -0.101 0.000 2.632 40 Y HA 0.040 4.567 4.550 -0.040 0.000 0.329 40 Y C -0.546 175.304 175.900 -0.084 0.000 1.174 40 Y CA 0.125 58.139 58.100 -0.144 0.000 1.469 40 Y CB 0.574 38.944 38.460 -0.151 0.000 1.242 40 Y HN 0.562 nan 8.280 nan 0.000 0.540 41 D N 8.953 128.972 120.400 -0.634 0.000 2.440 41 D HA 0.275 4.891 4.640 -0.039 0.000 0.252 41 D C -2.329 173.521 176.300 -0.750 0.000 1.180 41 D CA -2.352 51.343 54.000 -0.508 0.000 0.894 41 D CB 1.658 42.329 40.800 -0.215 0.000 1.111 41 D HN 0.367 nan 8.370 nan 0.000 0.544 42 P HA -0.026 nan 4.420 nan 0.000 0.245 42 P C 0.983 178.135 177.300 -0.247 0.000 1.212 42 P CA 0.297 63.029 63.100 -0.613 0.000 0.774 42 P CB 0.158 31.645 31.700 -0.355 0.000 0.999 43 S N -0.960 114.614 115.700 -0.210 0.000 2.527 43 S HA 0.034 4.480 4.470 -0.039 0.000 0.222 43 S C 0.853 175.411 174.600 -0.069 0.000 0.985 43 S CA -0.204 57.933 58.200 -0.104 0.000 0.921 43 S CB -1.025 62.128 63.200 -0.079 0.000 0.772 43 S HN 0.056 nan 8.310 nan 0.000 0.529 44 L N 2.548 123.717 121.223 -0.091 0.000 2.360 44 L HA 0.277 4.594 4.340 -0.039 0.000 0.276 44 L C 0.422 177.308 176.870 0.026 0.000 1.121 44 L CA -0.362 54.476 54.840 -0.004 0.000 0.845 44 L CB 0.661 42.722 42.059 0.002 0.000 1.143 44 L HN 0.172 nan 8.230 nan 0.000 0.452 45 K N 4.173 124.607 120.400 0.058 0.000 2.180 45 K HA 0.263 4.560 4.320 -0.039 0.000 0.251 45 K C -2.242 174.430 176.600 0.119 0.000 1.014 45 K CA -1.521 54.801 56.287 0.058 0.000 0.913 45 K CB 0.062 32.579 32.500 0.029 0.000 1.008 45 K HN 0.300 nan 8.250 nan 0.000 0.490 46 P HA 0.049 nan 4.420 nan 0.000 0.271 46 P C -0.460 176.874 177.300 0.056 0.000 1.218 46 P CA -0.157 63.010 63.100 0.112 0.000 0.780 46 P CB 0.431 32.159 31.700 0.047 0.000 0.901 47 L N 1.199 122.446 121.223 0.039 0.000 2.483 47 L HA 0.138 4.454 4.340 -0.039 0.000 0.276 47 L C 0.969 177.770 176.870 -0.115 0.000 1.213 47 L CA 0.527 55.293 54.840 -0.123 0.000 0.843 47 L CB 0.257 42.194 42.059 -0.203 0.000 1.107 47 L HN 0.395 nan 8.230 nan 0.000 0.487 48 S N 2.312 117.921 115.700 -0.151 0.000 2.669 48 S HA 0.479 4.926 4.470 -0.039 0.000 0.315 48 S C -0.725 173.751 174.600 -0.207 0.000 1.106 48 S CA -0.696 57.418 58.200 -0.143 0.000 1.107 48 S CB 0.726 63.864 63.200 -0.103 0.000 0.990 48 S HN 0.275 nan 8.310 nan 0.000 0.471 49 V N 5.167 124.921 119.914 -0.266 0.000 2.311 49 V HA 0.444 4.540 4.120 -0.039 0.000 0.275 49 V C -0.136 175.739 176.094 -0.366 0.000 1.022 49 V CA -0.656 61.371 62.300 -0.454 0.000 0.830 49 V CB 1.150 32.608 31.823 -0.607 0.000 1.012 49 V HN 0.866 nan 8.190 nan 0.000 0.452 50 S N 5.226 120.777 115.700 -0.249 0.000 2.505 50 S HA 0.475 4.921 4.470 -0.039 0.000 0.280 50 S C -0.272 174.399 174.600 0.118 0.000 1.197 50 S CA -0.454 57.704 58.200 -0.070 0.000 1.138 50 S CB 0.207 63.396 63.200 -0.019 0.000 1.010 50 S HN 0.641 nan 8.310 nan 0.000 0.480 51 Y N 1.859 122.139 120.300 -0.033 0.000 2.531 51 Y HA 0.127 4.654 4.550 -0.037 0.000 0.249 51 Y C 1.684 177.572 175.900 -0.020 0.000 1.168 51 Y CA -1.584 56.494 58.100 -0.038 0.000 1.226 51 Y CB -0.221 38.210 38.460 -0.048 0.000 1.177 51 Y HN 0.604 nan 8.280 nan 0.000 0.527 52 D N -0.676 119.801 120.400 0.127 0.000 2.218 52 D HA -0.170 4.446 4.640 -0.039 0.000 0.204 52 D C 0.756 177.092 176.300 0.060 0.000 0.976 52 D CA 1.007 55.048 54.000 0.069 0.000 0.853 52 D CB 0.077 40.899 40.800 0.037 0.000 0.939 52 D HN 0.254 nan 8.370 nan 0.000 0.481 53 Q N 0.417 120.257 119.800 0.066 0.000 2.204 53 Q HA 0.347 4.664 4.340 -0.039 0.000 0.209 53 Q C 0.176 176.220 176.000 0.072 0.000 0.861 53 Q CA -0.238 55.598 55.803 0.056 0.000 0.971 53 Q CB 0.830 29.595 28.738 0.044 0.000 1.095 53 Q HN 0.305 nan 8.270 nan 0.000 0.486 54 A N 1.018 123.888 122.820 0.083 0.000 2.511 54 A HA 0.262 4.559 4.320 -0.039 0.000 0.242 54 A C 0.090 177.794 177.584 0.201 0.000 1.069 54 A CA 0.406 52.514 52.037 0.118 0.000 0.763 54 A CB 0.278 19.290 19.000 0.020 0.000 1.001 54 A HN 0.077 nan 8.150 nan 0.000 0.498 55 T N 2.680 117.393 114.554 0.265 0.000 2.893 55 T HA 0.438 4.764 4.350 -0.039 0.000 0.324 55 T C 0.315 175.097 174.700 0.137 0.000 1.082 55 T CA -0.091 62.116 62.100 0.178 0.000 0.983 55 T CB 0.374 69.307 68.868 0.108 0.000 1.005 55 T HN 0.896 nan 8.240 nan 0.000 0.475 56 S N 3.388 119.049 115.700 -0.064 0.000 2.584 56 S HA 0.518 4.965 4.470 -0.039 0.000 0.273 56 S C 0.847 175.308 174.600 -0.232 0.000 1.311 56 S CA -0.851 57.045 58.200 -0.507 0.000 1.034 56 S CB 0.945 63.876 63.200 -0.450 0.000 0.939 56 S HN 0.589 nan 8.310 nan 0.000 0.513 57 L N 0.500 121.584 121.223 -0.231 0.000 2.600 57 L HA 0.484 4.801 4.340 -0.039 0.000 0.213 57 L C 1.112 177.954 176.870 -0.045 0.000 1.045 57 L CA 0.063 54.843 54.840 -0.100 0.000 0.863 57 L CB 0.230 42.244 42.059 -0.075 0.000 1.189 57 L HN 0.720 nan 8.230 nan 0.000 0.484 58 R N -0.034 120.433 120.500 -0.056 0.000 2.634 58 R HA 0.505 4.821 4.340 -0.039 0.000 0.263 58 R C -2.003 174.240 176.300 -0.094 0.000 1.060 58 R CA -0.492 55.591 56.100 -0.028 0.000 0.898 58 R CB 2.634 32.902 30.300 -0.054 0.000 1.253 58 R HN -0.024 nan 8.270 nan 0.000 0.461 59 I N 5.318 125.809 120.570 -0.132 0.000 2.569 59 I HA 0.579 4.726 4.170 -0.039 0.000 0.296 59 I C -1.576 174.450 176.117 -0.152 0.000 1.028 59 I CA -1.100 60.044 61.300 -0.259 0.000 1.082 59 I CB 1.624 39.273 38.000 -0.584 0.000 1.264 59 I HN 0.682 nan 8.210 nan 0.000 0.429 60 L N 5.369 126.534 121.223 -0.096 0.000 2.465 60 L HA 0.630 4.946 4.340 -0.039 0.000 0.257 60 L C -1.573 175.308 176.870 0.018 0.000 0.988 60 L CA -0.692 54.120 54.840 -0.047 0.000 0.827 60 L CB 1.839 43.874 42.059 -0.039 0.000 1.397 60 L HN 0.513 nan 8.230 nan 0.000 0.410 61 N N 1.818 120.524 118.700 0.011 0.000 2.439 61 N HA 0.249 4.965 4.740 -0.039 0.000 0.249 61 N C -0.431 175.098 175.510 0.032 0.000 1.003 61 N CA -0.357 52.723 53.050 0.050 0.000 0.942 61 N CB 0.924 39.420 38.487 0.016 0.000 1.115 61 N HN 0.894 nan 8.380 nan 0.000 0.505 62 N N 2.907 121.642 118.700 0.058 0.000 2.235 62 N HA 0.177 4.893 4.740 -0.039 0.000 0.209 62 N C 1.019 176.540 175.510 0.018 0.000 1.122 62 N CA 0.268 53.349 53.050 0.051 0.000 0.845 62 N CB 0.160 38.699 38.487 0.087 0.000 1.004 62 N HN 0.644 nan 8.380 nan 0.000 0.499 63 G N -0.028 108.754 108.800 -0.030 0.000 2.195 63 G HA2 -0.296 3.640 3.960 -0.039 0.000 0.246 63 G HA3 -0.296 3.640 3.960 -0.039 0.000 0.246 63 G C 0.601 175.332 174.900 -0.280 0.000 0.984 63 G CA 0.534 45.523 45.100 -0.184 0.000 0.633 63 G HN 0.611 nan 8.290 nan 0.000 0.525 64 H N -0.593 118.557 119.070 0.133 0.000 3.457 64 H HA 0.639 5.190 4.556 -0.007 0.000 0.255 64 H C 1.153 176.565 175.328 0.141 0.000 1.082 64 H CA 0.895 57.099 56.048 0.259 0.000 1.189 64 H CB 0.993 30.901 29.762 0.244 0.000 1.511 64 H HN 1.062 nan 8.280 nan 0.000 0.527 65 A N 1.230 124.147 122.820 0.161 0.000 2.506 65 A HA 0.500 4.796 4.320 -0.039 0.000 0.305 65 A C -1.851 175.834 177.584 0.169 0.000 1.166 65 A CA -0.836 51.236 52.037 0.059 0.000 0.638 65 A CB 0.478 19.375 19.000 -0.172 0.000 1.336 65 A HN 0.144 nan 8.150 nan 0.000 0.493 66 F N 0.021 120.047 119.950 0.125 0.000 2.469 66 F HA 0.827 5.319 4.527 -0.059 0.000 0.332 66 F C -0.514 175.295 175.800 0.014 0.000 1.103 66 F CA -1.114 56.891 58.000 0.008 0.000 0.979 66 F CB 1.192 40.135 39.000 -0.094 0.000 1.137 66 F HN 0.288 nan 8.300 nan 0.000 0.463 67 N N 2.031 120.766 118.700 0.059 0.000 2.400 67 N HA 0.499 5.215 4.740 -0.039 0.000 0.288 67 N C -1.246 174.165 175.510 -0.165 0.000 1.024 67 N CA -0.671 52.353 53.050 -0.043 0.000 0.894 67 N CB 2.296 40.774 38.487 -0.014 0.000 1.173 67 N HN 0.539 nan 8.380 nan 0.000 0.487 68 V N 2.113 121.774 119.914 -0.420 0.000 2.383 68 V HA 0.284 4.380 4.120 -0.039 0.000 0.275 68 V C 0.233 176.089 176.094 -0.397 0.000 1.036 68 V CA -0.551 61.407 62.300 -0.570 0.000 0.889 68 V CB 0.763 31.941 31.823 -1.074 0.000 0.985 68 V HN 0.545 nan 8.190 nan 0.000 0.459 69 E N 3.940 123.956 120.200 -0.306 0.000 2.191 69 E HA 0.629 4.955 4.350 -0.039 0.000 0.274 69 E C -1.388 175.011 176.600 -0.334 0.000 0.948 69 E CA -0.440 55.865 56.400 -0.158 0.000 0.802 69 E CB 2.039 31.676 29.700 -0.105 0.000 1.137 69 E HN 0.491 nan 8.360 nan 0.000 0.397 70 F N 0.582 120.511 119.950 -0.034 0.000 2.556 70 F HA 0.188 4.692 4.527 -0.038 0.000 0.327 70 F C 0.262 176.071 175.800 0.015 0.000 1.059 70 F CA -1.019 56.978 58.000 -0.004 0.000 0.953 70 F CB 1.293 40.278 39.000 -0.025 0.000 1.227 70 F HN 0.310 nan 8.300 nan 0.000 0.478 71 D N 1.346 121.864 120.400 0.197 0.000 2.325 71 D HA 0.100 4.716 4.640 -0.039 0.000 0.251 71 D C -0.137 176.263 176.300 0.167 0.000 1.196 71 D CA -0.216 53.868 54.000 0.141 0.000 0.866 71 D CB 0.517 41.378 40.800 0.101 0.000 1.101 71 D HN 0.524 nan 8.370 nan 0.000 0.476 72 D N 1.121 121.635 120.400 0.190 0.000 2.559 72 D HA -0.038 4.578 4.640 -0.039 0.000 0.234 72 D C 0.761 177.212 176.300 0.251 0.000 1.226 72 D CA -0.213 53.926 54.000 0.231 0.000 0.830 72 D CB -0.327 40.719 40.800 0.409 0.000 1.028 72 D HN 0.198 nan 8.370 nan 0.000 0.492 73 S N -1.050 114.752 115.700 0.169 0.000 2.527 73 S HA 0.047 4.494 4.470 -0.039 0.000 0.222 73 S C 0.704 175.368 174.600 0.107 0.000 0.985 73 S CA 0.040 58.328 58.200 0.146 0.000 0.921 73 S CB -0.062 63.199 63.200 0.101 0.000 0.772 73 S HN 0.323 nan 8.310 nan 0.000 0.529 74 Q N -0.214 119.632 119.800 0.077 0.000 2.626 74 Q HA 0.372 4.689 4.340 -0.039 0.000 0.300 74 Q C -1.890 174.112 176.000 0.004 0.000 0.988 74 Q CA -0.987 54.840 55.803 0.038 0.000 0.761 74 Q CB 0.717 29.475 28.738 0.034 0.000 1.494 74 Q HN -0.047 nan 8.270 nan 0.000 0.439 75 D N 1.189 121.579 120.400 -0.018 0.000 2.671 75 D HA 0.093 4.709 4.640 -0.039 0.000 0.228 75 D C 0.094 176.389 176.300 -0.008 0.000 1.102 75 D CA 0.517 54.494 54.000 -0.039 0.000 1.044 75 D CB 0.285 41.059 40.800 -0.044 0.000 1.113 75 D HN 0.299 nan 8.370 nan 0.000 0.480 76 K N -0.013 120.390 120.400 0.005 0.000 2.287 76 K HA 0.268 4.564 4.320 -0.039 0.000 0.199 76 K C 0.479 177.104 176.600 0.042 0.000 1.061 76 K CA 0.220 56.524 56.287 0.029 0.000 0.976 76 K CB 0.806 33.333 32.500 0.045 0.000 0.898 76 K HN 0.121 nan 8.250 nan 0.000 0.492 77 A N 1.781 124.614 122.820 0.022 0.000 2.363 77 A HA 0.494 4.790 4.320 -0.039 0.000 0.296 77 A C -0.655 177.002 177.584 0.121 0.000 1.237 77 A CA -0.668 51.413 52.037 0.073 0.000 0.773 77 A CB 0.708 19.604 19.000 -0.174 0.000 1.153 77 A HN 0.013 nan 8.150 nan 0.000 0.473 78 V N 0.580 120.612 119.914 0.196 0.000 3.001 78 V HA 0.919 5.016 4.120 -0.039 0.000 0.314 78 V C -1.051 175.124 176.094 0.135 0.000 1.099 78 V CA -1.030 61.358 62.300 0.148 0.000 0.989 78 V CB 1.730 33.572 31.823 0.032 0.000 1.040 78 V HN 0.995 nan 8.190 nan 0.000 0.434 79 L N 2.524 123.813 121.223 0.111 0.000 2.362 79 L HA 0.840 5.156 4.340 -0.039 0.000 0.275 79 L C -0.354 176.465 176.870 -0.085 0.000 0.998 79 L CA 0.022 54.803 54.840 -0.099 0.000 0.820 79 L CB 1.522 43.364 42.059 -0.362 0.000 1.270 79 L HN 0.969 nan 8.230 nan 0.000 0.415 80 K N 2.718 123.040 120.400 -0.130 0.000 2.469 80 K HA 0.874 5.171 4.320 -0.039 0.000 0.268 80 K C -0.373 176.149 176.600 -0.131 0.000 1.027 80 K CA -0.588 55.648 56.287 -0.084 0.000 0.893 80 K CB 1.836 34.306 32.500 -0.050 0.000 1.460 80 K HN 0.941 nan 8.250 nan 0.000 0.449 81 G N 0.010 108.754 108.800 -0.093 0.000 2.593 81 G HA2 0.100 4.036 3.960 -0.039 0.000 0.237 81 G HA3 0.100 4.036 3.960 -0.039 0.000 0.237 81 G C 0.462 175.290 174.900 -0.119 0.000 1.312 81 G CA -0.015 45.036 45.100 -0.083 0.000 0.896 81 G HN 1.329 nan 8.290 nan 0.000 0.574 82 G N -0.760 107.995 108.800 -0.076 0.000 2.596 82 G HA2 -0.028 3.909 3.960 -0.039 0.000 0.295 82 G HA3 -0.028 3.909 3.960 -0.039 0.000 0.295 82 G C -0.444 174.443 174.900 -0.021 0.000 1.240 82 G CA 1.610 46.671 45.100 -0.065 0.000 0.985 82 G HN 1.588 nan 8.290 nan 0.000 0.555 83 P HA 0.268 nan 4.420 nan 0.000 0.249 83 P C 0.594 177.856 177.300 -0.063 0.000 1.229 83 P CA 0.330 63.416 63.100 -0.022 0.000 0.788 83 P CB -0.007 31.694 31.700 0.001 0.000 1.072 84 L N 0.383 121.537 121.223 -0.115 0.000 2.334 84 L HA 0.371 4.688 4.340 -0.039 0.000 0.277 84 L C 0.260 177.136 176.870 0.009 0.000 1.075 84 L CA -0.574 54.208 54.840 -0.097 0.000 0.804 84 L CB 0.644 42.554 42.059 -0.249 0.000 1.174 84 L HN -0.245 nan 8.230 nan 0.000 0.438 85 D N 1.982 122.432 120.400 0.083 0.000 2.217 85 D HA 0.570 5.187 4.640 -0.039 0.000 0.243 85 D C 0.422 176.787 176.300 0.107 0.000 1.054 85 D CA 0.362 54.402 54.000 0.068 0.000 0.838 85 D CB 1.946 42.773 40.800 0.044 0.000 1.162 85 D HN 0.767 nan 8.370 nan 0.000 0.472 86 G N 1.666 110.495 108.800 0.048 0.000 2.728 86 G HA2 -0.140 3.796 3.960 -0.039 0.000 0.294 86 G HA3 -0.140 3.796 3.960 -0.039 0.000 0.294 86 G C -0.585 174.357 174.900 0.070 0.000 1.342 86 G CA -0.797 44.307 45.100 0.006 0.000 0.866 86 G HN 0.487 nan 8.290 nan 0.000 0.534 87 T N 0.774 115.296 114.554 -0.053 0.000 2.797 87 T HA 0.628 4.955 4.350 -0.039 0.000 0.279 87 T C -1.163 173.442 174.700 -0.159 0.000 0.991 87 T CA -0.031 62.049 62.100 -0.034 0.000 0.979 87 T CB 1.198 70.006 68.868 -0.099 0.000 0.943 87 T HN 0.511 nan 8.240 nan 0.000 0.444 88 Y N 1.793 122.004 120.300 -0.149 0.000 2.331 88 Y HA 0.473 4.999 4.550 -0.041 0.000 0.334 88 Y C 0.704 176.513 175.900 -0.153 0.000 0.960 88 Y CA -1.046 56.959 58.100 -0.158 0.000 1.130 88 Y CB 1.299 39.712 38.460 -0.079 0.000 1.164 88 Y HN 0.350 nan 8.280 nan 0.000 0.458 89 R N 2.465 122.766 120.500 -0.331 0.000 2.349 89 R HA 0.387 4.703 4.340 -0.039 0.000 0.299 89 R C -0.924 175.216 176.300 -0.268 0.000 1.027 89 R CA -1.155 54.733 56.100 -0.352 0.000 0.958 89 R CB 1.195 31.064 30.300 -0.720 0.000 1.047 89 R HN 0.559 nan 8.270 nan 0.000 0.468 90 L N 4.279 125.343 121.223 -0.265 0.000 2.410 90 L HA 0.091 4.408 4.340 -0.039 0.000 0.273 90 L C 0.543 177.309 176.870 -0.173 0.000 1.144 90 L CA 0.843 55.379 54.840 -0.507 0.000 0.863 90 L CB 0.524 42.143 42.059 -0.732 0.000 1.140 90 L HN 0.790 nan 8.230 nan 0.000 0.463 91 I N 2.533 123.090 120.570 -0.022 0.000 3.445 91 I HA 0.178 4.324 4.170 -0.039 0.000 0.288 91 I C -0.307 175.896 176.117 0.144 0.000 1.198 91 I CA 0.035 61.428 61.300 0.154 0.000 1.417 91 I CB 0.290 38.443 38.000 0.255 0.000 1.205 91 I HN 0.889 nan 8.210 nan 0.000 0.448 92 Q N 0.437 120.290 119.800 0.088 0.000 2.578 92 Q HA 0.397 4.713 4.340 -0.039 0.000 0.284 92 Q C -1.185 174.884 176.000 0.114 0.000 0.960 92 Q CA -0.803 55.076 55.803 0.126 0.000 0.809 92 Q CB 1.395 30.155 28.738 0.038 0.000 1.462 92 Q HN 0.168 nan 8.270 nan 0.000 0.392 93 F N -1.073 118.936 119.950 0.100 0.000 2.593 93 F HA 0.928 5.435 4.527 -0.033 0.000 0.320 93 F C -0.642 175.109 175.800 -0.082 0.000 1.060 93 F CA -0.587 57.359 58.000 -0.089 0.000 0.940 93 F CB 1.917 40.855 39.000 -0.104 0.000 1.268 93 F HN 0.889 nan 8.300 nan 0.000 0.475 94 H N -0.808 118.325 119.070 0.105 0.000 2.948 94 H HA 0.609 5.145 4.556 -0.033 0.000 0.315 94 H C -2.304 172.868 175.328 -0.259 0.000 1.360 94 H CA -1.080 54.893 56.048 -0.125 0.000 1.125 94 H CB 1.675 31.379 29.762 -0.096 0.000 1.844 94 H HN 0.649 nan 8.280 nan 0.000 0.529 95 F N -0.095 119.894 119.950 0.063 0.000 2.611 95 F HA 0.480 4.979 4.527 -0.046 0.000 0.324 95 F C 0.042 175.857 175.800 0.024 0.000 1.061 95 F CA -0.707 57.390 58.000 0.162 0.000 0.954 95 F CB 1.907 41.045 39.000 0.230 0.000 1.301 95 F HN 0.422 nan 8.300 nan 0.000 0.482 96 H N 0.161 119.568 119.070 0.563 0.000 2.589 96 H HA 0.367 4.903 4.556 -0.033 0.000 0.351 96 H C -1.477 174.180 175.328 0.548 0.000 1.074 96 H CA -0.895 55.354 56.048 0.335 0.000 1.203 96 H CB 2.061 32.003 29.762 0.300 0.000 1.558 96 H HN 0.825 nan 8.280 nan 0.000 0.522 97 W N 1.615 123.157 121.300 0.403 0.000 3.042 97 W HA 0.687 5.313 4.660 -0.058 0.000 0.342 97 W C -0.853 175.891 176.519 0.375 0.000 1.240 97 W CA -1.355 56.204 57.345 0.356 0.000 1.166 97 W CB 0.562 30.253 29.460 0.384 0.000 1.469 97 W HN 0.686 nan 8.180 nan 0.000 0.579 98 G N -0.197 108.911 108.800 0.513 0.000 2.552 98 G HA2 0.426 4.362 3.960 -0.039 0.000 0.324 98 G HA3 0.426 4.362 3.960 -0.039 0.000 0.324 98 G C 0.255 175.393 174.900 0.396 0.000 1.217 98 G CA -0.434 44.919 45.100 0.421 0.000 0.989 98 G HN 0.909 nan 8.290 nan 0.000 0.490 99 S N -1.296 114.589 115.700 0.307 0.000 2.496 99 S HA 0.230 4.677 4.470 -0.039 0.000 0.224 99 S C 0.655 175.364 174.600 0.182 0.000 0.996 99 S CA 0.261 58.602 58.200 0.234 0.000 0.927 99 S CB -0.331 62.984 63.200 0.192 0.000 0.774 99 S HN 0.315 nan 8.310 nan 0.000 0.524 100 L N 0.410 121.736 121.223 0.172 0.000 2.359 100 L HA 0.515 4.831 4.340 -0.039 0.000 0.256 100 L C -0.017 176.912 176.870 0.099 0.000 1.026 100 L CA -0.859 54.050 54.840 0.115 0.000 0.828 100 L CB 1.220 43.334 42.059 0.091 0.000 1.406 100 L HN -0.241 nan 8.230 nan 0.000 0.413 101 D N 0.846 121.283 120.400 0.061 0.000 2.310 101 D HA -0.058 4.558 4.640 -0.039 0.000 0.212 101 D C 1.694 178.006 176.300 0.019 0.000 0.965 101 D CA 1.220 55.246 54.000 0.044 0.000 0.879 101 D CB 0.085 40.898 40.800 0.022 0.000 0.921 101 D HN 0.806 nan 8.370 nan 0.000 0.510 102 G N 0.027 108.830 108.800 0.005 0.000 3.026 102 G HA2 -0.006 3.930 3.960 -0.039 0.000 0.208 102 G HA3 -0.006 3.930 3.960 -0.039 0.000 0.208 102 G C 0.448 175.303 174.900 -0.075 0.000 1.169 102 G CA -0.041 45.035 45.100 -0.040 0.000 0.788 102 G HN 0.343 nan 8.290 nan 0.000 0.533 103 Q N -3.228 116.537 119.800 -0.058 0.000 2.534 103 Q HA 0.620 4.936 4.340 -0.039 0.000 0.290 103 Q C 0.077 175.969 176.000 -0.181 0.000 0.991 103 Q CA -0.521 55.163 55.803 -0.199 0.000 0.783 103 Q CB 1.560 30.220 28.738 -0.130 0.000 1.470 103 Q HN 0.327 nan 8.270 nan 0.000 0.406 104 G N 0.595 109.069 108.800 -0.543 0.000 3.505 104 G HA2 -0.147 3.790 3.960 -0.039 0.000 0.210 104 G HA3 -0.147 3.790 3.960 -0.039 0.000 0.210 104 G C 0.035 174.817 174.900 -0.197 0.000 1.047 104 G CA 0.102 45.053 45.100 -0.248 0.000 0.884 104 G HN 1.119 nan 8.290 nan 0.000 0.434 105 S N 0.641 116.267 115.700 -0.124 0.000 2.592 105 S HA 0.575 5.021 4.470 -0.039 0.000 0.271 105 S C 0.864 175.461 174.600 -0.006 0.000 1.326 105 S CA 0.628 58.908 58.200 0.134 0.000 1.024 105 S CB 2.045 65.479 63.200 0.390 0.000 0.921 105 S HN 0.386 nan 8.310 nan 0.000 0.527 106 E N 0.948 121.253 120.200 0.175 0.000 2.045 106 E HA 0.004 4.331 4.350 -0.039 0.000 0.190 106 E C -0.131 176.460 176.600 -0.015 0.000 0.968 106 E CA 0.573 57.035 56.400 0.104 0.000 0.813 106 E CB -0.287 29.456 29.700 0.071 0.000 0.780 106 E HN 0.786 nan 8.360 nan 0.000 0.455 107 H N 0.977 120.138 119.070 0.152 0.000 2.815 107 H HA 0.086 4.618 4.556 -0.040 0.000 0.350 107 H C 0.159 175.637 175.328 0.250 0.000 1.080 107 H CA 0.514 56.671 56.048 0.182 0.000 1.433 107 H CB 0.716 30.619 29.762 0.236 0.000 1.432 107 H HN 0.055 nan 8.280 nan 0.000 0.592 108 T N -0.736 113.914 114.554 0.160 0.000 2.924 108 T HA 0.651 4.977 4.350 -0.039 0.000 0.291 108 T C -0.701 173.974 174.700 -0.041 0.000 1.045 108 T CA -1.027 61.085 62.100 0.020 0.000 1.015 108 T CB 1.319 70.146 68.868 -0.068 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.496 109 V N 2.240 122.082 119.914 -0.121 0.000 2.409 109 V HA 0.347 4.444 4.120 -0.039 0.000 0.290 109 V C -0.576 175.440 176.094 -0.129 0.000 1.017 109 V CA -0.746 61.458 62.300 -0.160 0.000 0.841 109 V CB 0.869 32.629 31.823 -0.104 0.000 1.003 109 V HN 1.107 nan 8.190 nan 0.000 0.426 110 D N 4.832 125.154 120.400 -0.130 0.000 2.686 110 D HA -0.183 4.434 4.640 -0.039 0.000 0.235 110 D C 1.040 177.293 176.300 -0.079 0.000 1.160 110 D CA 0.972 54.925 54.000 -0.078 0.000 0.645 110 D CB -0.428 40.352 40.800 -0.034 0.000 1.039 110 D HN 0.853 nan 8.370 nan 0.000 0.423 111 K N -2.825 117.518 120.400 -0.094 0.000 3.529 111 K HA -0.272 4.025 4.320 -0.039 0.000 0.313 111 K C 0.548 177.071 176.600 -0.127 0.000 1.316 111 K CA 1.268 57.498 56.287 -0.095 0.000 0.988 111 K CB -1.402 31.055 32.500 -0.071 0.000 1.252 111 K HN 0.583 nan 8.250 nan 0.000 0.438 112 K N 2.375 122.675 120.400 -0.166 0.000 2.297 112 K HA 0.172 4.468 4.320 -0.039 0.000 0.286 112 K C -0.390 176.025 176.600 -0.308 0.000 1.053 112 K CA -0.158 55.973 56.287 -0.260 0.000 0.940 112 K CB 0.613 32.912 32.500 -0.335 0.000 1.019 112 K HN -0.018 nan 8.250 nan 0.000 0.475 113 K N 3.219 123.435 120.400 -0.307 0.000 2.143 113 K HA 0.190 4.487 4.320 -0.039 0.000 0.272 113 K C -0.830 175.552 176.600 -0.363 0.000 1.001 113 K CA -0.523 55.602 56.287 -0.269 0.000 0.915 113 K CB 0.813 33.150 32.500 -0.273 0.000 1.047 113 K HN 0.390 nan 8.250 nan 0.000 0.458 114 Y N -0.335 119.882 120.300 -0.139 0.000 2.545 114 Y HA 0.253 4.779 4.550 -0.040 0.000 0.324 114 Y C 1.272 177.177 175.900 0.007 0.000 1.220 114 Y CA -0.381 57.689 58.100 -0.049 0.000 1.290 114 Y CB 1.276 39.750 38.460 0.023 0.000 1.355 114 Y HN 0.719 nan 8.280 nan 0.000 0.516 115 A N 0.671 123.631 122.820 0.233 0.000 2.014 115 A HA 0.415 4.712 4.320 -0.039 0.000 0.218 115 A C 0.707 178.445 177.584 0.257 0.000 1.163 115 A CA 1.511 53.650 52.037 0.171 0.000 0.652 115 A CB -0.489 18.588 19.000 0.128 0.000 0.808 115 A HN 0.730 nan 8.150 nan 0.000 0.449 116 A N -1.544 121.478 122.820 0.336 0.000 2.586 116 A HA 0.653 4.949 4.320 -0.039 0.000 0.290 116 A C -1.079 176.776 177.584 0.452 0.000 1.086 116 A CA -0.269 52.033 52.037 0.442 0.000 0.665 116 A CB 0.704 20.014 19.000 0.517 0.000 1.279 116 A HN 0.204 nan 8.150 nan 0.000 0.423 117 E N 0.279 120.761 120.200 0.470 0.000 2.260 117 E HA 0.500 4.826 4.350 -0.039 0.000 0.266 117 E C -1.889 174.817 176.600 0.178 0.000 0.887 117 E CA -0.666 55.902 56.400 0.281 0.000 0.777 117 E CB 1.603 31.430 29.700 0.211 0.000 1.205 117 E HN 0.704 nan 8.360 nan 0.000 0.414 118 L N 4.887 126.135 121.223 0.041 0.000 2.305 118 L HA 0.364 4.681 4.340 -0.039 0.000 0.281 118 L C -1.366 175.386 176.870 -0.196 0.000 1.085 118 L CA 0.053 54.735 54.840 -0.263 0.000 0.813 118 L CB 0.672 42.551 42.059 -0.299 0.000 1.157 118 L HN 0.624 nan 8.230 nan 0.000 0.436 119 H N 5.441 124.437 119.070 -0.124 0.000 2.587 119 H HA 0.467 4.999 4.556 -0.042 0.000 0.325 119 H C -1.004 174.196 175.328 -0.213 0.000 1.012 119 H CA -0.859 55.119 56.048 -0.116 0.000 1.213 119 H CB 1.247 30.953 29.762 -0.093 0.000 1.431 119 H HN 0.484 nan 8.280 nan 0.000 0.492 120 L N 4.515 125.780 121.223 0.070 0.000 2.255 120 L HA 0.258 4.575 4.340 -0.039 0.000 0.289 120 L C -0.417 176.541 176.870 0.146 0.000 1.046 120 L CA -0.631 54.272 54.840 0.104 0.000 0.816 120 L CB 1.061 43.244 42.059 0.207 0.000 1.197 120 L HN 0.374 nan 8.230 nan 0.000 0.427 121 V N 2.961 122.892 119.914 0.029 0.000 2.383 121 V HA 0.368 4.464 4.120 -0.039 0.000 0.275 121 V C -0.453 175.681 176.094 0.066 0.000 1.036 121 V CA -0.603 61.762 62.300 0.109 0.000 0.889 121 V CB 0.738 32.645 31.823 0.140 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.459 122 H N 3.528 122.685 119.070 0.146 0.000 2.690 122 H HA 0.656 5.189 4.556 -0.038 0.000 0.368 122 H C -0.749 174.798 175.328 0.365 0.000 1.150 122 H CA -0.725 55.433 56.048 0.184 0.000 1.174 122 H CB 1.651 31.477 29.762 0.106 0.000 1.684 122 H HN 0.790 nan 8.280 nan 0.000 0.538 123 W N 1.315 122.829 121.300 0.356 0.000 2.819 123 W HA 0.411 5.047 4.660 -0.040 0.000 0.337 123 W C -0.751 175.746 176.519 -0.037 0.000 1.077 123 W CA -0.923 56.556 57.345 0.224 0.000 1.226 123 W CB 1.027 30.622 29.460 0.226 0.000 1.419 123 W HN 0.460 nan 8.180 nan 0.000 0.502 124 N N 3.482 122.091 118.700 -0.153 0.000 2.423 124 N HA -0.021 4.695 4.740 -0.039 0.000 0.275 124 N C 0.701 176.092 175.510 -0.198 0.000 1.283 124 N CA 0.663 53.318 53.050 -0.659 0.000 0.932 124 N CB 0.670 38.843 38.487 -0.523 0.000 1.185 124 N HN 0.539 nan 8.380 nan 0.000 0.483 128 Y N 1.656 122.010 120.300 0.090 0.000 2.482 128 Y HA 0.327 4.854 4.550 -0.040 0.000 0.270 128 Y C 1.902 177.854 175.900 0.087 0.000 1.152 128 Y CA 0.882 59.023 58.100 0.068 0.000 1.292 128 Y CB 0.963 39.440 38.460 0.028 0.000 1.070 128 Y HN 0.479 nan 8.280 nan 0.000 0.528 129 G N 0.431 109.423 108.800 0.319 0.000 2.498 129 G HA2 -0.333 3.603 3.960 -0.039 0.000 0.229 129 G HA3 -0.333 3.603 3.960 -0.039 0.000 0.229 129 G C -0.052 174.901 174.900 0.088 0.000 1.156 129 G CA 0.557 45.802 45.100 0.241 0.000 0.680 129 G HN 0.517 nan 8.290 nan 0.000 0.512 130 D N -1.899 118.372 120.400 -0.215 0.000 2.596 130 D HA 0.604 5.220 4.640 -0.039 0.000 0.262 130 D C 0.664 176.410 176.300 -0.924 0.000 1.210 130 D CA -0.433 53.116 54.000 -0.752 0.000 0.873 130 D CB 0.123 40.714 40.800 -0.348 0.000 1.408 130 D HN 0.211 nan 8.370 nan 0.000 0.441 131 F N 0.792 119.965 119.950 -1.294 0.000 2.126 131 F HA 0.057 4.563 4.527 -0.036 0.000 0.299 131 F C 2.164 177.732 175.800 -0.388 0.000 1.096 131 F CA 2.394 59.858 58.000 -0.892 0.000 1.255 131 F CB -0.433 38.141 39.000 -0.711 0.000 0.997 131 F HN 0.512 nan 8.300 nan 0.000 0.479 132 G N 0.143 108.805 108.800 -0.230 0.000 2.432 132 G HA2 -0.207 3.729 3.960 -0.039 0.000 0.219 132 G HA3 -0.207 3.729 3.960 -0.039 0.000 0.219 132 G C 1.713 176.467 174.900 -0.244 0.000 1.135 132 G CA 0.597 45.585 45.100 -0.187 0.000 0.767 132 G HN 0.177 nan 8.290 nan 0.000 0.550 133 K N 0.864 121.125 120.400 -0.232 0.000 2.116 133 K HA 0.218 4.514 4.320 -0.039 0.000 0.203 133 K C 2.824 179.248 176.600 -0.294 0.000 1.052 133 K CA 0.959 57.127 56.287 -0.198 0.000 0.952 133 K CB -0.759 31.685 32.500 -0.093 0.000 0.729 133 K HN 0.227 nan 8.250 nan 0.000 0.446 134 A N 1.530 124.183 122.820 -0.279 0.000 1.940 134 A HA -0.136 4.160 4.320 -0.039 0.000 0.219 134 A C 2.248 179.618 177.584 -0.357 0.000 1.176 134 A CA 1.987 53.875 52.037 -0.248 0.000 0.631 134 A CB -0.839 18.165 19.000 0.006 0.000 0.814 134 A HN 0.152 nan 8.150 nan 0.000 0.446 135 V N -2.605 117.036 119.914 -0.456 0.000 3.078 135 V HA -0.178 3.918 4.120 -0.039 0.000 0.265 135 V C 1.613 177.553 176.094 -0.256 0.000 1.122 135 V CA 1.935 64.008 62.300 -0.379 0.000 1.141 135 V CB -1.065 30.491 31.823 -0.444 0.000 0.735 135 V HN 0.632 nan 8.190 nan 0.000 0.498 136 Q N 0.165 119.803 119.800 -0.270 0.000 2.403 136 Q HA 0.186 4.502 4.340 -0.039 0.000 0.203 136 Q C 0.120 175.977 176.000 -0.239 0.000 0.932 136 Q CA 0.198 55.872 55.803 -0.215 0.000 0.945 136 Q CB 0.212 28.833 28.738 -0.194 0.000 1.045 136 Q HN 0.671 nan 8.270 nan 0.000 0.511 137 Q N 0.020 119.633 119.800 -0.312 0.000 2.345 137 Q HA 0.217 4.533 4.340 -0.039 0.000 0.268 137 Q C -2.001 173.914 176.000 -0.142 0.000 1.054 137 Q CA -2.202 53.417 55.803 -0.307 0.000 0.835 137 Q CB 1.305 29.630 28.738 -0.688 0.000 1.339 137 Q HN -0.106 nan 8.270 nan 0.000 0.447 138 P HA -0.110 nan 4.420 nan 0.000 0.223 138 P C 0.116 177.438 177.300 0.036 0.000 1.151 138 P CA 1.229 64.327 63.100 -0.004 0.000 0.787 138 P CB 0.327 32.037 31.700 0.016 0.000 0.788 139 D N -1.738 118.714 120.400 0.087 0.000 2.696 139 D HA 0.159 4.776 4.640 -0.039 0.000 0.269 139 D C 1.496 177.965 176.300 0.282 0.000 1.319 139 D CA -0.484 53.622 54.000 0.177 0.000 0.826 139 D CB -0.857 40.068 40.800 0.209 0.000 1.086 139 D HN 0.015 nan 8.370 nan 0.000 0.481 140 G N 0.209 109.103 108.800 0.156 0.000 2.430 140 G HA2 0.144 4.080 3.960 -0.039 0.000 0.216 140 G HA3 0.144 4.080 3.960 -0.039 0.000 0.216 140 G C 0.621 175.673 174.900 0.254 0.000 1.146 140 G CA 0.258 45.455 45.100 0.160 0.000 0.793 140 G HN 0.275 nan 8.290 nan 0.000 0.537 141 L N -0.154 121.196 121.223 0.211 0.000 2.341 141 L HA 0.743 5.060 4.340 -0.039 0.000 0.267 141 L C -0.693 176.233 176.870 0.094 0.000 1.009 141 L CA -1.136 53.843 54.840 0.231 0.000 0.819 141 L CB 2.445 44.538 42.059 0.056 0.000 1.323 141 L HN 0.040 nan 8.230 nan 0.000 0.425 142 A N 2.039 124.867 122.820 0.013 0.000 2.353 142 A HA 0.736 5.033 4.320 -0.039 0.000 0.299 142 A C -1.038 176.363 177.584 -0.305 0.000 1.089 142 A CA -0.444 51.368 52.037 -0.375 0.000 0.736 142 A CB 1.503 20.014 19.000 -0.814 0.000 1.195 142 A HN 0.342 nan 8.150 nan 0.000 0.447 143 V N 3.291 122.885 119.914 -0.533 0.000 2.417 143 V HA 0.385 4.481 4.120 -0.039 0.000 0.291 143 V C -0.498 175.404 176.094 -0.321 0.000 1.024 143 V CA -0.603 61.401 62.300 -0.493 0.000 0.861 143 V CB 1.386 32.583 31.823 -1.044 0.000 0.985 143 V HN 0.794 nan 8.190 nan 0.000 0.436 144 L N 4.846 126.004 121.223 -0.108 0.000 2.265 144 L HA 0.767 5.083 4.340 -0.039 0.000 0.288 144 L C 0.595 177.525 176.870 0.101 0.000 1.058 144 L CA 0.341 55.157 54.840 -0.040 0.000 0.809 144 L CB 0.838 42.870 42.059 -0.046 0.000 1.179 144 L HN 0.744 nan 8.230 nan 0.000 0.429 145 G N 6.240 115.123 108.800 0.138 0.000 2.372 145 G HA2 0.652 4.588 3.960 -0.039 0.000 0.323 145 G HA3 0.652 4.588 3.960 -0.039 0.000 0.323 145 G C -0.974 173.851 174.900 -0.124 0.000 1.152 145 G CA -0.361 44.833 45.100 0.157 0.000 0.906 145 G HN 0.561 nan 8.290 nan 0.000 0.460 146 I N 1.614 122.082 120.570 -0.170 0.000 2.499 146 I HA 0.315 4.462 4.170 -0.039 0.000 0.288 146 I C -0.847 175.146 176.117 -0.206 0.000 1.048 146 I CA -0.664 60.519 61.300 -0.195 0.000 1.062 146 I CB 2.148 40.113 38.000 -0.058 0.000 1.238 146 I HN 0.260 nan 8.210 nan 0.000 0.426 147 F N 5.944 125.859 119.950 -0.058 0.000 2.389 147 F HA 0.404 4.907 4.527 -0.040 0.000 0.337 147 F C -0.071 175.685 175.800 -0.073 0.000 1.112 147 F CA -0.376 57.516 58.000 -0.181 0.000 1.192 147 F CB 0.619 39.154 39.000 -0.776 0.000 1.185 147 F HN 0.134 nan 8.300 nan 0.000 0.552 148 L N 3.210 124.592 121.223 0.264 0.000 2.333 148 L HA 0.436 4.753 4.340 -0.039 0.000 0.280 148 L C -0.316 176.719 176.870 0.276 0.000 1.004 148 L CA -0.703 54.277 54.840 0.233 0.000 0.820 148 L CB 1.671 43.876 42.059 0.243 0.000 1.247 148 L HN 0.591 nan 8.230 nan 0.000 0.416 149 K N 1.883 122.423 120.400 0.233 0.000 2.221 149 K HA 0.796 5.093 4.320 -0.039 0.000 0.243 149 K C -1.083 175.582 176.600 0.108 0.000 0.968 149 K CA -0.930 55.492 56.287 0.224 0.000 0.846 149 K CB 1.913 34.569 32.500 0.260 0.000 1.141 149 K HN 0.157 nan 8.250 nan 0.000 0.434 150 V N 1.794 121.750 119.914 0.070 0.000 2.432 150 V HA 0.455 4.551 4.120 -0.039 0.000 0.271 150 V C 0.517 176.625 176.094 0.023 0.000 1.046 150 V CA 0.688 63.002 62.300 0.023 0.000 0.945 150 V CB 0.316 32.143 31.823 0.006 0.000 0.992 150 V HN 1.096 nan 8.190 nan 0.000 0.471 151 G N 3.660 112.469 108.800 0.014 0.000 3.218 151 G HA2 0.223 4.159 3.960 -0.039 0.000 0.143 151 G HA3 0.223 4.159 3.960 -0.039 0.000 0.143 151 G C -0.231 174.672 174.900 0.005 0.000 1.220 151 G CA -0.097 45.011 45.100 0.013 0.000 1.382 151 G HN 0.546 nan 8.290 nan 0.000 0.682 152 S N 0.846 116.552 115.700 0.011 0.000 2.585 152 S HA 0.582 5.028 4.470 -0.039 0.000 0.273 152 S C 0.662 175.265 174.600 0.006 0.000 1.339 152 S CA 0.193 58.398 58.200 0.008 0.000 1.028 152 S CB 1.295 64.503 63.200 0.013 0.000 0.906 152 S HN 1.210 nan 8.310 nan 0.000 0.528 153 A N 1.688 124.509 122.820 0.002 0.000 2.498 153 A HA 0.340 4.636 4.320 -0.039 0.000 0.239 153 A C 0.213 177.809 177.584 0.020 0.000 1.068 153 A CA -0.089 51.949 52.037 0.002 0.000 0.766 153 A CB -0.053 18.948 19.000 0.002 0.000 1.003 153 A HN 0.600 nan 8.150 nan 0.000 0.497 154 K N 3.215 123.632 120.400 0.029 0.000 2.292 154 K HA 0.439 4.735 4.320 -0.039 0.000 0.270 154 K C -2.187 174.456 176.600 0.072 0.000 1.062 154 K CA -2.108 54.213 56.287 0.056 0.000 0.916 154 K CB 1.069 33.617 32.500 0.079 0.000 1.166 154 K HN 0.302 nan 8.250 nan 0.000 0.458 155 P HA -0.112 nan 4.420 nan 0.000 0.215 155 P C 0.909 178.276 177.300 0.111 0.000 1.153 155 P CA 1.119 64.262 63.100 0.071 0.000 0.853 155 P CB 0.250 31.981 31.700 0.051 0.000 0.788 156 G N -0.688 108.186 108.800 0.122 0.000 2.559 156 G HA2 -0.178 3.759 3.960 -0.039 0.000 0.216 156 G HA3 -0.178 3.759 3.960 -0.039 0.000 0.216 156 G C 1.283 176.386 174.900 0.338 0.000 1.126 156 G CA 0.155 45.356 45.100 0.168 0.000 0.778 156 G HN 0.235 nan 8.290 nan 0.000 0.543 157 L N -0.213 121.185 121.223 0.292 0.000 2.446 157 L HA 0.288 4.605 4.340 -0.039 0.000 0.219 157 L C 2.463 179.494 176.870 0.267 0.000 1.116 157 L CA 0.965 56.007 54.840 0.338 0.000 0.844 157 L CB 0.056 42.252 42.059 0.229 0.000 0.970 157 L HN 0.171 nan 8.230 nan 0.000 0.457 158 Q N 0.340 120.263 119.800 0.204 0.000 2.170 158 Q HA -0.260 4.056 4.340 -0.039 0.000 0.203 158 Q C 2.217 178.315 176.000 0.165 0.000 0.976 158 Q CA 1.901 57.787 55.803 0.138 0.000 0.858 158 Q CB -0.174 28.622 28.738 0.097 0.000 0.907 158 Q HN 0.516 nan 8.270 nan 0.000 0.433 159 K N -1.133 119.422 120.400 0.259 0.000 2.097 159 K HA -0.114 4.183 4.320 -0.039 0.000 0.206 159 K C 1.714 178.501 176.600 0.312 0.000 1.049 159 K CA 1.359 57.826 56.287 0.300 0.000 0.933 159 K CB -0.004 32.749 32.500 0.421 0.000 0.717 159 K HN 0.125 nan 8.250 nan 0.000 0.442 160 V N 0.213 120.273 119.914 0.244 0.000 2.307 160 V HA -0.206 3.890 4.120 -0.039 0.000 0.245 160 V C 2.216 178.256 176.094 -0.091 0.000 1.045 160 V CA 1.467 63.769 62.300 0.003 0.000 1.024 160 V CB -0.137 31.726 31.823 0.067 0.000 0.651 160 V HN 0.153 nan 8.190 nan 0.000 0.449 161 V N 0.252 120.172 119.914 0.010 0.000 2.407 161 V HA -0.255 3.841 4.120 -0.039 0.000 0.248 161 V C 2.234 178.285 176.094 -0.073 0.000 1.055 161 V CA 2.134 64.410 62.300 -0.039 0.000 1.049 161 V CB -0.663 31.161 31.823 0.001 0.000 0.662 161 V HN 0.567 nan 8.190 nan 0.000 0.455 162 D N 0.155 120.544 120.400 -0.018 0.000 2.219 162 D HA -0.100 4.516 4.640 -0.039 0.000 0.205 162 D C 1.961 178.237 176.300 -0.041 0.000 0.970 162 D CA 1.629 55.620 54.000 -0.014 0.000 0.851 162 D CB -0.051 40.770 40.800 0.036 0.000 0.943 162 D HN 0.550 nan 8.370 nan 0.000 0.488 163 V N -1.617 118.255 119.914 -0.068 0.000 3.541 163 V HA 0.086 4.183 4.120 -0.039 0.000 0.267 163 V C 2.131 178.100 176.094 -0.209 0.000 1.213 163 V CA 0.295 62.532 62.300 -0.105 0.000 1.149 163 V CB -0.697 31.076 31.823 -0.083 0.000 0.822 163 V HN 0.056 nan 8.190 nan 0.000 0.462 164 L N -0.013 121.042 121.223 -0.279 0.000 2.191 164 L HA -0.099 4.217 4.340 -0.039 0.000 0.212 164 L C 2.484 179.222 176.870 -0.221 0.000 1.103 164 L CA 1.674 56.298 54.840 -0.360 0.000 0.769 164 L CB -0.762 41.038 42.059 -0.431 0.000 0.908 164 L HN 0.323 nan 8.230 nan 0.000 0.438 165 D N -0.105 120.206 120.400 -0.149 0.000 2.182 165 D HA -0.171 4.446 4.640 -0.039 0.000 0.201 165 D C 2.268 178.514 176.300 -0.089 0.000 0.986 165 D CA 1.872 55.812 54.000 -0.099 0.000 0.847 165 D CB 0.092 40.850 40.800 -0.070 0.000 0.942 165 D HN 0.382 nan 8.370 nan 0.000 0.467 166 S N 0.279 115.921 115.700 -0.097 0.000 2.562 166 S HA -0.033 4.413 4.470 -0.039 0.000 0.221 166 S C 1.447 175.994 174.600 -0.089 0.000 0.975 166 S CA -0.168 57.986 58.200 -0.078 0.000 0.918 166 S CB -0.400 62.763 63.200 -0.062 0.000 0.772 166 S HN 0.406 nan 8.310 nan 0.000 0.531 167 I N -2.468 118.028 120.570 -0.124 0.000 3.176 167 I HA 0.513 4.660 4.170 -0.039 0.000 0.339 167 I C 1.013 177.070 176.117 -0.100 0.000 1.505 167 I CA -0.749 60.482 61.300 -0.114 0.000 0.969 167 I CB 0.446 38.358 38.000 -0.148 0.000 1.636 167 I HN -0.062 nan 8.210 nan 0.000 0.523 168 K N 1.585 121.936 120.400 -0.082 0.000 2.097 168 K HA -0.052 4.244 4.320 -0.039 0.000 0.206 168 K C 0.776 177.351 176.600 -0.042 0.000 1.049 168 K CA 1.847 58.094 56.287 -0.066 0.000 0.933 168 K CB 0.110 32.579 32.500 -0.052 0.000 0.717 168 K HN 0.714 nan 8.250 nan 0.000 0.442 169 T N -1.650 112.883 114.554 -0.035 0.000 2.950 169 T HA 0.245 4.571 4.350 -0.039 0.000 0.288 169 T C -0.569 174.118 174.700 -0.021 0.000 1.035 169 T CA -1.089 60.998 62.100 -0.021 0.000 1.028 169 T CB 1.924 70.782 68.868 -0.017 0.000 1.109 169 T HN 0.056 nan 8.240 nan 0.000 0.514 170 K N 0.075 120.464 120.400 -0.018 0.000 2.484 170 K HA 0.337 4.633 4.320 -0.039 0.000 0.280 170 K C 1.387 177.968 176.600 -0.031 0.000 1.013 170 K CA 1.161 57.430 56.287 -0.029 0.000 1.029 170 K CB -0.626 31.844 32.500 -0.050 0.000 0.902 170 K HN 1.124 nan 8.250 nan 0.000 0.481 171 G N 3.057 111.840 108.800 -0.029 0.000 2.217 171 G HA2 -0.224 3.712 3.960 -0.039 0.000 0.246 171 G HA3 -0.224 3.712 3.960 -0.039 0.000 0.246 171 G C -0.290 174.593 174.900 -0.027 0.000 0.990 171 G CA -0.069 45.015 45.100 -0.028 0.000 0.627 171 G HN 0.578 nan 8.290 nan 0.000 0.522 172 K N 1.387 121.769 120.400 -0.030 0.000 2.270 172 K HA 0.526 4.822 4.320 -0.039 0.000 0.276 172 K C 0.461 177.035 176.600 -0.043 0.000 1.023 172 K CA 0.676 56.941 56.287 -0.036 0.000 0.955 172 K CB 1.482 33.957 32.500 -0.042 0.000 0.975 172 K HN 0.716 nan 8.250 nan 0.000 0.471 173 S N -0.235 115.439 115.700 -0.044 0.000 2.627 173 S HA 0.845 5.291 4.470 -0.039 0.000 0.283 173 S C -1.182 173.390 174.600 -0.048 0.000 1.127 173 S CA -0.983 57.186 58.200 -0.051 0.000 0.863 173 S CB 2.233 65.408 63.200 -0.042 0.000 1.121 173 S HN 0.661 nan 8.310 nan 0.000 0.479 174 A N 0.950 123.739 122.820 -0.051 0.000 2.549 174 A HA 0.662 4.958 4.320 -0.039 0.000 0.297 174 A C -1.246 176.347 177.584 0.015 0.000 1.061 174 A CA -0.858 51.166 52.037 -0.022 0.000 0.690 174 A CB 0.899 19.881 19.000 -0.030 0.000 1.287 174 A HN 0.822 nan 8.150 nan 0.000 0.402 175 D N 0.422 120.841 120.400 0.033 0.000 2.472 175 D HA 0.250 4.867 4.640 -0.039 0.000 0.237 175 D C -1.106 175.284 176.300 0.150 0.000 1.141 175 D CA 1.461 55.492 54.000 0.053 0.000 0.875 175 D CB 0.627 41.439 40.800 0.021 0.000 1.192 175 D HN 0.364 nan 8.370 nan 0.000 0.450 176 F N 1.647 121.545 119.950 -0.086 0.000 2.946 176 F HA 0.069 4.579 4.527 -0.028 0.000 0.375 176 F C -0.290 175.465 175.800 -0.075 0.000 1.320 176 F CA -0.507 57.439 58.000 -0.090 0.000 1.181 176 F CB 0.491 39.403 39.000 -0.147 0.000 2.051 176 F HN 0.105 nan 8.300 nan 0.000 0.622 177 T N -1.119 113.297 114.554 -0.230 0.000 2.934 177 T HA 0.376 4.702 4.350 -0.039 0.000 0.283 177 T C 0.340 174.910 174.700 -0.217 0.000 1.005 177 T CA -0.382 61.611 62.100 -0.178 0.000 1.041 177 T CB 1.340 70.154 68.868 -0.090 0.000 1.042 177 T HN 0.459 nan 8.240 nan 0.000 0.505 178 N N -1.093 117.539 118.700 -0.114 0.000 2.735 178 N HA -0.181 4.536 4.740 -0.039 0.000 0.248 178 N C -1.038 174.434 175.510 -0.063 0.000 1.083 178 N CA 0.467 53.475 53.050 -0.070 0.000 0.703 178 N CB -1.740 36.707 38.487 -0.066 0.000 1.005 178 N HN 0.643 nan 8.380 nan 0.000 0.550 179 F N 1.288 121.120 119.950 -0.197 0.000 2.394 179 F HA 0.399 4.907 4.527 -0.031 0.000 0.340 179 F C 0.144 176.022 175.800 0.130 0.000 1.105 179 F CA -1.040 56.913 58.000 -0.080 0.000 1.124 179 F CB 0.917 39.855 39.000 -0.104 0.000 1.145 179 F HN -0.026 nan 8.300 nan 0.000 0.505 180 D N 8.034 127.966 120.400 -0.781 0.000 2.441 180 D HA 0.309 4.925 4.640 -0.039 0.000 0.231 180 D C -1.950 174.034 176.300 -0.527 0.000 1.073 180 D CA -2.409 51.349 54.000 -0.404 0.000 0.850 180 D CB 1.872 42.511 40.800 -0.269 0.000 1.062 180 D HN 0.272 nan 8.370 nan 0.000 0.524 181 P HA 0.000 nan 4.420 nan 0.000 0.237 181 P C 1.037 178.380 177.300 0.071 0.000 1.178 181 P CA 0.264 63.403 63.100 0.065 0.000 0.766 181 P CB 0.444 32.158 31.700 0.023 0.000 0.876 182 R N -0.144 120.396 120.500 0.067 0.000 2.189 182 R HA 0.006 4.322 4.340 -0.039 0.000 0.223 182 R C 2.401 178.713 176.300 0.021 0.000 1.092 182 R CA 1.215 57.366 56.100 0.084 0.000 0.989 182 R CB -0.960 29.375 30.300 0.059 0.000 0.876 182 R HN 0.221 nan 8.270 nan 0.000 0.457 183 G N 0.323 109.103 108.800 -0.033 0.000 2.708 183 G HA2 -0.114 3.823 3.960 -0.039 0.000 0.210 183 G HA3 -0.114 3.823 3.960 -0.039 0.000 0.210 183 G C 1.132 176.071 174.900 0.065 0.000 1.141 183 G CA 0.191 45.290 45.100 -0.001 0.000 0.788 183 G HN 0.185 nan 8.290 nan 0.000 0.531 184 L N -0.136 121.131 121.223 0.074 0.000 2.640 184 L HA 0.382 4.698 4.340 -0.039 0.000 0.230 184 L C 0.544 177.445 176.870 0.053 0.000 1.123 184 L CA -0.211 54.681 54.840 0.087 0.000 0.900 184 L CB 0.126 42.210 42.059 0.042 0.000 1.146 184 L HN 0.059 nan 8.230 nan 0.000 0.484 185 L N 1.587 122.833 121.223 0.039 0.000 2.375 185 L HA 0.344 4.660 4.340 -0.039 0.000 0.271 185 L C -1.814 175.062 176.870 0.010 0.000 1.107 185 L CA -1.789 53.060 54.840 0.016 0.000 0.806 185 L CB 0.548 42.606 42.059 -0.001 0.000 1.146 185 L HN -0.141 nan 8.230 nan 0.000 0.447 186 P HA 0.090 nan 4.420 nan 0.000 0.279 186 P C 0.210 177.497 177.300 -0.020 0.000 1.282 186 P CA -0.427 62.670 63.100 -0.005 0.000 0.788 186 P CB 1.043 32.737 31.700 -0.010 0.000 1.139 187 E N -0.474 119.712 120.200 -0.024 0.000 2.047 187 E HA -0.079 4.247 4.350 -0.039 0.000 0.191 187 E C 0.631 177.203 176.600 -0.047 0.000 0.987 187 E CA 0.848 57.229 56.400 -0.032 0.000 0.799 187 E CB -0.067 29.616 29.700 -0.029 0.000 0.752 187 E HN 0.360 nan 8.360 nan 0.000 0.449 188 S N -0.554 115.108 115.700 -0.063 0.000 2.541 188 S HA 0.273 4.719 4.470 -0.039 0.000 0.283 188 S C 0.313 174.865 174.600 -0.080 0.000 1.196 188 S CA -0.631 57.518 58.200 -0.085 0.000 1.062 188 S CB 0.878 63.998 63.200 -0.133 0.000 1.009 188 S HN 0.242 nan 8.310 nan 0.000 0.502 189 L N 2.863 124.047 121.223 -0.064 0.000 2.818 189 L HA 0.312 4.628 4.340 -0.039 0.000 0.243 189 L C -0.226 176.668 176.870 0.040 0.000 1.185 189 L CA -0.292 54.535 54.840 -0.023 0.000 0.988 189 L CB -0.024 42.024 42.059 -0.018 0.000 1.292 189 L HN 0.543 nan 8.230 nan 0.000 0.519 190 D N 1.130 121.469 120.400 -0.102 0.000 2.399 190 D HA 0.236 4.853 4.640 -0.039 0.000 0.241 190 D C -0.496 175.715 176.300 -0.148 0.000 1.133 190 D CA 0.686 54.567 54.000 -0.199 0.000 0.890 190 D CB 0.767 41.222 40.800 -0.573 0.000 1.201 190 D HN 0.109 nan 8.370 nan 0.000 0.432 191 Y N -1.935 118.298 120.300 -0.112 0.000 2.581 191 Y HA 0.519 5.046 4.550 -0.039 0.000 0.337 191 Y C -1.543 174.361 175.900 0.007 0.000 1.108 191 Y CA -1.483 56.576 58.100 -0.069 0.000 1.033 191 Y CB 0.831 39.290 38.460 -0.003 0.000 1.318 191 Y HN 0.248 nan 8.280 nan 0.000 0.459 192 W N 1.474 123.031 121.300 0.429 0.000 2.512 192 W HA 0.623 5.259 4.660 -0.041 0.000 0.335 192 W C -0.507 176.271 176.519 0.432 0.000 1.088 192 W CA -0.667 56.882 57.345 0.340 0.000 1.236 192 W CB 2.285 31.913 29.460 0.281 0.000 1.307 192 W HN 0.733 nan 8.180 nan 0.000 0.567 193 T N 2.576 117.491 114.554 0.601 0.000 2.912 193 T HA 0.645 4.971 4.350 -0.039 0.000 0.299 193 T C -1.668 173.296 174.700 0.440 0.000 1.052 193 T CA -0.259 62.110 62.100 0.449 0.000 0.996 193 T CB 1.320 70.398 68.868 0.350 0.000 1.070 193 T HN 0.311 nan 8.240 nan 0.000 0.465 194 Y N 2.217 122.659 120.300 0.237 0.000 2.592 194 Y HA 0.770 5.296 4.550 -0.040 0.000 0.334 194 Y C -3.252 172.784 175.900 0.226 0.000 1.136 194 Y CA -2.616 55.601 58.100 0.195 0.000 1.042 194 Y CB 0.821 39.381 38.460 0.166 0.000 1.325 194 Y HN 0.388 nan 8.280 nan 0.000 0.457 195 P HA 0.535 nan 4.420 nan 0.000 0.286 195 P C -0.425 176.948 177.300 0.121 0.000 1.269 195 P CA 0.387 63.516 63.100 0.048 0.000 0.787 195 P CB 1.951 33.715 31.700 0.106 0.000 0.920 196 G N 1.425 110.300 108.800 0.125 0.000 2.793 196 G HA2 0.605 4.541 3.960 -0.039 0.000 0.248 196 G HA3 0.605 4.541 3.960 -0.039 0.000 0.248 196 G C -1.150 173.918 174.900 0.279 0.000 1.198 196 G CA -0.326 44.955 45.100 0.302 0.000 0.865 196 G HN 0.671 nan 8.290 nan 0.000 0.534 197 S N -1.224 114.726 115.700 0.416 0.000 2.661 197 S HA 0.722 5.168 4.470 -0.039 0.000 0.285 197 S C -0.387 174.423 174.600 0.350 0.000 1.138 197 S CA -0.747 57.617 58.200 0.273 0.000 0.855 197 S CB 1.226 64.538 63.200 0.186 0.000 1.136 197 S HN 0.699 nan 8.310 nan 0.000 0.484 198 L N 1.653 122.981 121.223 0.176 0.000 2.506 198 L HA 0.195 4.511 4.340 -0.039 0.000 0.281 198 L C 1.734 178.730 176.870 0.210 0.000 1.228 198 L CA 0.191 55.138 54.840 0.178 0.000 0.850 198 L CB 0.286 42.376 42.059 0.051 0.000 1.110 198 L HN 1.082 nan 8.230 nan 0.000 0.496 199 T N -3.529 111.191 114.554 0.276 0.000 3.069 199 T HA 0.098 4.424 4.350 -0.039 0.000 0.252 199 T C 0.513 175.346 174.700 0.222 0.000 1.053 199 T CA 0.041 62.296 62.100 0.259 0.000 0.964 199 T CB -0.249 68.780 68.868 0.267 0.000 1.005 199 T HN 0.726 nan 8.240 nan 0.000 0.532 200 T N -0.657 113.885 114.554 -0.021 0.000 2.924 200 T HA 0.636 4.962 4.350 -0.039 0.000 0.291 200 T C -3.320 170.853 174.700 -0.879 0.000 1.045 200 T CA -2.566 59.205 62.100 -0.549 0.000 1.015 200 T CB 1.526 70.157 68.868 -0.395 0.000 1.103 200 T HN -0.230 nan 8.240 nan 0.000 0.496 201 P HA 0.113 nan 4.420 nan 0.000 0.264 201 P C -1.661 175.012 177.300 -1.044 0.000 1.183 201 P CA -0.918 61.135 63.100 -1.745 0.000 0.763 201 P CB 0.035 30.031 31.700 -2.841 0.000 0.807 202 P HA 0.088 nan 4.420 nan 0.000 0.249 202 P C 0.206 177.261 177.300 -0.408 0.000 1.241 202 P CA 0.191 62.879 63.100 -0.687 0.000 0.781 202 P CB -0.047 31.506 31.700 -0.245 0.000 1.088 203 L N -2.617 118.395 121.223 -0.352 0.000 4.001 203 L HA -0.213 4.103 4.340 -0.039 0.000 0.413 203 L C 0.390 177.235 176.870 -0.042 0.000 1.185 203 L CA 0.094 54.847 54.840 -0.145 0.000 0.963 203 L CB -2.250 39.746 42.059 -0.106 0.000 1.976 203 L HN 0.096 nan 8.230 nan 0.000 0.939 204 L N 0.617 121.805 121.223 -0.059 0.000 2.483 204 L HA 0.032 4.349 4.340 -0.039 0.000 0.276 204 L C 1.269 178.139 176.870 0.001 0.000 1.213 204 L CA 0.393 55.214 54.840 -0.030 0.000 0.843 204 L CB 0.246 42.266 42.059 -0.065 0.000 1.107 204 L HN 0.154 nan 8.230 nan 0.000 0.487 205 E N 2.081 122.287 120.200 0.011 0.000 2.201 205 E HA 0.089 4.415 4.350 -0.039 0.000 0.272 205 E C 0.125 176.732 176.600 0.011 0.000 1.228 205 E CA -0.235 56.187 56.400 0.037 0.000 1.305 205 E CB 0.128 29.858 29.700 0.049 0.000 1.381 205 E HN 0.717 nan 8.360 nan 0.000 0.475 206 C N -1.457 117.836 119.300 -0.011 0.000 3.386 206 C HA 0.416 4.852 4.460 -0.039 0.000 0.279 206 C C 0.398 175.358 174.990 -0.050 0.000 1.508 206 C CA -0.630 58.361 59.018 -0.043 0.000 1.801 206 C CB -0.954 26.730 27.740 -0.093 0.000 2.798 206 C HN 0.103 nan 8.230 nan 0.000 0.605 207 V N 1.974 121.847 119.914 -0.068 0.000 2.417 207 V HA 0.448 4.545 4.120 -0.039 0.000 0.291 207 V C 0.072 176.030 176.094 -0.228 0.000 1.024 207 V CA 0.307 62.478 62.300 -0.214 0.000 0.861 207 V CB 1.703 33.285 31.823 -0.402 0.000 0.985 207 V HN 0.425 nan 8.190 nan 0.000 0.436 208 T N 4.731 119.123 114.554 -0.270 0.000 2.727 208 T HA 0.297 4.623 4.350 -0.039 0.000 0.298 208 T C -0.501 173.956 174.700 -0.405 0.000 0.942 208 T CA -0.003 61.943 62.100 -0.257 0.000 0.997 208 T CB 0.085 68.819 68.868 -0.223 0.000 0.917 208 T HN 0.563 nan 8.240 nan 0.000 0.487 209 W N 3.700 124.781 121.300 -0.365 0.000 2.316 209 W HA 0.558 5.192 4.660 -0.043 0.000 0.311 209 W C -0.024 176.363 176.519 -0.219 0.000 1.217 209 W CA -0.740 56.395 57.345 -0.350 0.000 1.199 209 W CB 0.536 29.640 29.460 -0.593 0.000 1.202 209 W HN 0.456 nan 8.180 nan 0.000 0.528 210 I N 4.580 125.174 120.570 0.040 0.000 2.448 210 I HA 0.215 4.361 4.170 -0.039 0.000 0.281 210 I C -0.832 175.347 176.117 0.105 0.000 1.027 210 I CA -0.813 60.483 61.300 -0.007 0.000 1.111 210 I CB 0.916 38.731 38.000 -0.309 0.000 1.236 210 I HN -0.071 nan 8.210 nan 0.000 0.452 211 V N 6.939 126.999 119.914 0.244 0.000 2.357 211 V HA 0.388 4.484 4.120 -0.039 0.000 0.284 211 V C 0.323 176.586 176.094 0.281 0.000 1.018 211 V CA -0.635 61.778 62.300 0.188 0.000 0.841 211 V CB 1.572 33.495 31.823 0.167 0.000 0.991 211 V HN 0.489 nan 8.190 nan 0.000 0.437 212 L N 4.310 125.595 121.223 0.103 0.000 2.426 212 L HA 0.295 4.611 4.340 -0.039 0.000 0.271 212 L C 1.701 178.636 176.870 0.109 0.000 1.169 212 L CA -0.076 54.802 54.840 0.064 0.000 0.836 212 L CB 0.578 42.634 42.059 -0.005 0.000 1.112 212 L HN 0.717 nan 8.230 nan 0.000 0.465 213 K N 2.427 122.741 120.400 -0.143 0.000 2.097 213 K HA -0.089 4.207 4.320 -0.039 0.000 0.205 213 K C 0.659 177.264 176.600 0.008 0.000 1.050 213 K CA 0.959 57.104 56.287 -0.236 0.000 0.938 213 K CB 0.256 32.255 32.500 -0.833 0.000 0.718 213 K HN 0.648 nan 8.250 nan 0.000 0.442 214 E N 2.224 122.390 120.200 -0.056 0.000 2.152 214 E HA 0.173 4.499 4.350 -0.039 0.000 0.285 214 E C -2.420 174.205 176.600 0.042 0.000 1.043 214 E CA -2.746 53.644 56.400 -0.017 0.000 0.839 214 E CB 1.073 30.734 29.700 -0.065 0.000 1.069 214 E HN 0.094 nan 8.360 nan 0.000 0.399 215 P HA 0.136 nan 4.420 nan 0.000 0.277 215 P C -0.290 177.047 177.300 0.063 0.000 1.240 215 P CA -0.204 62.929 63.100 0.055 0.000 0.798 215 P CB 0.523 32.235 31.700 0.020 0.000 0.979 216 I N -2.049 118.568 120.570 0.077 0.000 2.577 216 I HA 0.497 4.643 4.170 -0.039 0.000 0.300 216 I C -0.285 175.888 176.117 0.093 0.000 0.990 216 I CA -0.488 60.860 61.300 0.080 0.000 1.283 216 I CB 1.324 39.377 38.000 0.087 0.000 1.411 216 I HN 0.045 nan 8.210 nan 0.000 0.515 217 S N 4.378 120.122 115.700 0.074 0.000 2.480 217 S HA 0.612 5.058 4.470 -0.039 0.000 0.286 217 S C -0.102 174.525 174.600 0.045 0.000 1.180 217 S CA -0.695 57.543 58.200 0.063 0.000 1.075 217 S CB 1.508 64.736 63.200 0.047 0.000 0.996 217 S HN 0.636 nan 8.310 nan 0.000 0.487 218 V N 0.658 120.585 119.914 0.022 0.000 3.074 218 V HA 0.881 4.977 4.120 -0.039 0.000 0.314 218 V C 0.048 176.115 176.094 -0.045 0.000 1.117 218 V CA -1.171 61.114 62.300 -0.026 0.000 1.014 218 V CB 1.625 33.393 31.823 -0.091 0.000 1.057 218 V HN 0.831 nan 8.190 nan 0.000 0.438 219 S N 0.940 116.600 115.700 -0.067 0.000 2.632 219 S HA 0.315 4.761 4.470 -0.039 0.000 0.271 219 S C 1.365 175.909 174.600 -0.093 0.000 1.260 219 S CA 0.111 58.275 58.200 -0.061 0.000 1.010 219 S CB 1.157 64.329 63.200 -0.048 0.000 0.965 219 S HN 1.743 nan 8.310 nan 0.000 0.534 220 S N 1.679 117.339 115.700 -0.067 0.000 2.372 220 S HA -0.271 4.176 4.470 -0.039 0.000 0.227 220 S C 1.375 175.918 174.600 -0.095 0.000 1.044 220 S CA 1.763 59.921 58.200 -0.069 0.000 1.050 220 S CB -0.993 62.183 63.200 -0.040 0.000 0.901 220 S HN 0.823 nan 8.310 nan 0.000 0.447 221 E N 1.580 121.730 120.200 -0.083 0.000 2.106 221 E HA -0.073 4.253 4.350 -0.039 0.000 0.192 221 E C 2.420 178.941 176.600 -0.132 0.000 0.984 221 E CA 1.284 57.633 56.400 -0.086 0.000 0.806 221 E CB -0.377 29.288 29.700 -0.059 0.000 0.750 221 E HN 0.689 nan 8.360 nan 0.000 0.458 222 Q N -0.051 119.649 119.800 -0.167 0.000 2.020 222 Q HA -0.120 4.196 4.340 -0.039 0.000 0.202 222 Q C 2.303 178.014 176.000 -0.483 0.000 0.982 222 Q CA 1.415 57.065 55.803 -0.255 0.000 0.838 222 Q CB -0.268 28.330 28.738 -0.234 0.000 0.899 222 Q HN 0.178 nan 8.270 nan 0.000 0.423 223 V N 0.811 120.414 119.914 -0.518 0.000 2.626 223 V HA -0.183 3.913 4.120 -0.039 0.000 0.252 223 V C 1.993 177.851 176.094 -0.393 0.000 1.067 223 V CA 0.846 62.724 62.300 -0.703 0.000 1.081 223 V CB -0.212 31.348 31.823 -0.439 0.000 0.686 223 V HN 0.322 nan 8.190 nan 0.000 0.468 224 L N 0.126 121.219 121.223 -0.217 0.000 2.042 224 L HA -0.177 4.140 4.340 -0.039 0.000 0.210 224 L C 2.438 179.250 176.870 -0.096 0.000 1.076 224 L CA 1.914 56.689 54.840 -0.108 0.000 0.749 224 L CB -1.218 40.800 42.059 -0.069 0.000 0.893 224 L HN 0.353 nan 8.230 nan 0.000 0.432 225 K N -1.515 118.809 120.400 -0.126 0.000 2.147 225 K HA -0.169 4.128 4.320 -0.039 0.000 0.205 225 K C 2.056 178.633 176.600 -0.038 0.000 1.049 225 K CA 0.922 57.162 56.287 -0.079 0.000 0.936 225 K CB -0.249 32.203 32.500 -0.080 0.000 0.722 225 K HN 0.146 nan 8.250 nan 0.000 0.446 226 F N 1.591 121.295 119.950 -0.411 0.000 2.126 226 F HA -0.126 4.385 4.527 -0.028 0.000 0.299 226 F C 2.063 177.643 175.800 -0.367 0.000 1.096 226 F CA 1.139 58.728 58.000 -0.684 0.000 1.255 226 F CB -0.693 37.463 39.000 -1.406 0.000 0.997 226 F HN -0.028 nan 8.300 nan 0.000 0.479 227 R N 0.167 120.682 120.500 0.025 0.000 2.339 227 R HA -0.054 4.263 4.340 -0.039 0.000 0.199 227 R C 1.583 177.953 176.300 0.116 0.000 1.018 227 R CA 0.426 56.647 56.100 0.202 0.000 1.036 227 R CB -0.197 30.203 30.300 0.165 0.000 0.899 227 R HN 0.285 nan 8.270 nan 0.000 0.473 228 K N 0.302 120.728 120.400 0.044 0.000 2.393 228 K HA 0.136 4.432 4.320 -0.039 0.000 0.193 228 K C 0.456 177.055 176.600 -0.000 0.000 1.026 228 K CA 0.079 56.373 56.287 0.012 0.000 1.064 228 K CB 0.332 32.822 32.500 -0.017 0.000 0.833 228 K HN 0.085 nan 8.250 nan 0.000 0.521 229 L N 1.103 122.335 121.223 0.015 0.000 2.476 229 L HA 0.073 4.389 4.340 -0.039 0.000 0.255 229 L C 0.105 176.954 176.870 -0.035 0.000 1.218 229 L CA -0.067 54.770 54.840 -0.004 0.000 0.819 229 L CB 0.393 42.484 42.059 0.053 0.000 1.119 229 L HN 0.106 nan 8.230 nan 0.000 0.485 230 N N -0.477 118.192 118.700 -0.052 0.000 2.284 230 N HA 0.256 4.973 4.740 -0.039 0.000 0.300 230 N C -0.058 175.418 175.510 -0.056 0.000 1.047 230 N CA -0.680 52.334 53.050 -0.059 0.000 0.821 230 N CB 1.712 40.194 38.487 -0.008 0.000 1.337 230 N HN 0.360 nan 8.380 nan 0.000 0.482 231 F N 0.652 120.598 119.950 -0.006 0.000 2.259 231 F HA -0.059 4.423 4.527 -0.076 0.000 0.298 231 F C 1.636 177.374 175.800 -0.103 0.000 1.088 231 F CA 0.437 58.393 58.000 -0.074 0.000 1.358 231 F CB -0.225 38.732 39.000 -0.072 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.505 232 N N 0.609 119.383 118.700 0.124 0.000 2.445 232 N HA 0.213 4.929 4.740 -0.039 0.000 0.264 232 N C 0.470 175.987 175.510 0.011 0.000 1.227 232 N CA 0.163 53.240 53.050 0.045 0.000 0.963 232 N CB 0.807 39.320 38.487 0.044 0.000 1.188 232 N HN 0.082 nan 8.380 nan 0.000 0.491 233 G N -0.672 108.124 108.800 -0.006 0.000 2.562 233 G HA2 0.112 4.048 3.960 -0.039 0.000 0.275 233 G HA3 0.112 4.048 3.960 -0.039 0.000 0.275 233 G C -0.331 174.565 174.900 -0.006 0.000 1.196 233 G CA -0.518 44.574 45.100 -0.013 0.000 0.908 233 G HN 0.752 nan 8.290 nan 0.000 0.524 234 E N -0.651 119.543 120.200 -0.010 0.000 2.390 234 E HA 0.329 4.655 4.350 -0.039 0.000 0.261 234 E C 0.604 177.201 176.600 -0.005 0.000 1.076 234 E CA -0.376 56.019 56.400 -0.008 0.000 0.905 234 E CB 0.514 30.207 29.700 -0.011 0.000 0.984 234 E HN 0.427 nan 8.360 nan 0.000 0.427 235 G N 3.603 112.401 108.800 -0.003 0.000 2.530 235 G HA2 0.110 4.046 3.960 -0.039 0.000 0.313 235 G HA3 0.110 4.046 3.960 -0.039 0.000 0.313 235 G C -0.448 174.454 174.900 0.002 0.000 0.971 235 G CA -0.263 44.837 45.100 0.000 0.000 1.237 235 G HN 0.525 nan 8.290 nan 0.000 0.446 236 E N 2.135 122.338 120.200 0.004 0.000 2.267 236 E HA 0.308 4.634 4.350 -0.039 0.000 0.258 236 E C -2.127 174.481 176.600 0.013 0.000 1.074 236 E CA -1.710 54.694 56.400 0.007 0.000 0.915 236 E CB 0.966 30.670 29.700 0.006 0.000 1.186 236 E HN 0.245 nan 8.360 nan 0.000 0.439 237 P HA -0.063 nan 4.420 nan 0.000 0.265 237 P C -0.885 176.435 177.300 0.033 0.000 1.193 237 P CA 0.328 63.442 63.100 0.023 0.000 0.765 237 P CB 0.361 32.075 31.700 0.023 0.000 0.823 238 E N 2.231 122.452 120.200 0.034 0.000 2.324 238 E HA 0.042 4.368 4.350 -0.039 0.000 0.271 238 E C -0.555 176.084 176.600 0.064 0.000 1.028 238 E CA -0.031 56.395 56.400 0.042 0.000 0.890 238 E CB 0.289 30.007 29.700 0.031 0.000 1.004 238 E HN 0.340 nan 8.360 nan 0.000 0.431 239 E N 4.747 125.001 120.200 0.090 0.000 2.255 239 E HA 0.221 4.547 4.350 -0.039 0.000 0.256 239 E C -0.868 175.806 176.600 0.124 0.000 0.887 239 E CA -0.556 55.932 56.400 0.147 0.000 0.782 239 E CB 1.019 30.849 29.700 0.217 0.000 1.214 239 E HN 0.545 nan 8.360 nan 0.000 0.417 240 L N 3.777 125.048 121.223 0.080 0.000 2.416 240 L HA 0.221 4.537 4.340 -0.039 0.000 0.272 240 L C 0.717 177.460 176.870 -0.212 0.000 1.161 240 L CA 0.227 55.061 54.840 -0.009 0.000 0.845 240 L CB 0.464 42.550 42.059 0.044 0.000 1.119 240 L HN 0.524 nan 8.230 nan 0.000 0.464 241 M N 6.022 125.357 119.600 -0.441 0.000 2.557 241 M HA 0.333 4.789 4.480 -0.039 0.000 0.328 241 M C -0.810 175.284 176.300 -0.343 0.000 1.423 241 M CA -0.345 54.314 55.300 -1.068 0.000 1.418 241 M CB -0.094 32.092 32.600 -0.689 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.933 120.669 119.914 -0.297 0.000 3.078 242 V HA 0.576 4.672 4.120 -0.039 0.000 0.311 242 V C -0.353 175.707 176.094 -0.057 0.000 1.138 242 V CA -0.940 61.326 62.300 -0.057 0.000 1.007 242 V CB 1.921 33.838 31.823 0.157 0.000 1.045 242 V HN 0.744 nan 8.190 nan 0.000 0.432 243 D N 2.209 122.604 120.400 -0.009 0.000 2.689 243 D HA -0.154 4.462 4.640 -0.039 0.000 0.237 243 D C 0.285 176.359 176.300 -0.377 0.000 1.148 243 D CA 1.368 55.378 54.000 0.017 0.000 0.656 243 D CB -0.906 39.915 40.800 0.035 0.000 1.050 243 D HN 1.060 nan 8.370 nan 0.000 0.426 244 N N 0.308 118.717 118.700 -0.486 0.000 2.802 244 N HA 0.042 4.758 4.740 -0.039 0.000 0.288 244 N C -0.099 175.098 175.510 -0.522 0.000 1.268 244 N CA -0.540 51.850 53.050 -1.099 0.000 1.035 244 N CB -0.446 37.549 38.487 -0.819 0.000 1.353 244 N HN 0.439 nan 8.380 nan 0.000 0.522 245 W N -0.578 120.614 121.300 -0.179 0.000 2.736 245 W HA 0.535 5.171 4.660 -0.040 0.000 0.335 245 W C -0.421 176.262 176.519 0.274 0.000 1.059 245 W CA -1.105 56.329 57.345 0.148 0.000 1.226 245 W CB 0.726 30.251 29.460 0.109 0.000 1.416 245 W HN -0.155 nan 8.180 nan 0.000 0.505 246 R N 3.275 124.057 120.500 0.471 0.000 2.357 246 R HA 0.380 4.697 4.340 -0.039 0.000 0.296 246 R C -2.168 174.316 176.300 0.305 0.000 1.052 246 R CA -1.411 54.827 56.100 0.229 0.000 0.988 246 R CB 1.030 31.452 30.300 0.202 0.000 1.025 246 R HN 0.111 nan 8.270 nan 0.000 0.469 247 P HA 0.045 nan 4.420 nan 0.000 0.272 247 P C -1.110 176.228 177.300 0.064 0.000 1.240 247 P CA -0.236 63.002 63.100 0.230 0.000 0.791 247 P CB 0.624 32.384 31.700 0.101 0.000 0.978 248 A N 2.004 124.842 122.820 0.031 0.000 2.498 248 A HA 0.177 4.473 4.320 -0.039 0.000 0.239 248 A C 0.217 177.765 177.584 -0.061 0.000 1.068 248 A CA 0.229 52.231 52.037 -0.058 0.000 0.766 248 A CB -0.390 18.565 19.000 -0.074 0.000 1.003 248 A HN 0.414 nan 8.150 nan 0.000 0.497 249 Q N 0.765 120.516 119.800 -0.081 0.000 2.297 249 Q HA 0.473 4.789 4.340 -0.039 0.000 0.269 249 Q C -2.548 173.412 176.000 -0.066 0.000 1.051 249 Q CA -2.104 53.663 55.803 -0.061 0.000 0.869 249 Q CB 0.364 29.079 28.738 -0.037 0.000 1.346 249 Q HN 0.464 nan 8.270 nan 0.000 0.457 250 P HA -0.025 nan 4.420 nan 0.000 0.264 250 P C 0.493 177.768 177.300 -0.042 0.000 1.193 250 P CA -0.032 63.042 63.100 -0.044 0.000 0.763 250 P CB 0.485 32.168 31.700 -0.029 0.000 0.810 251 L N 4.300 125.488 121.223 -0.057 0.000 2.156 251 L HA -0.071 4.245 4.340 -0.039 0.000 0.208 251 L C 1.004 177.866 176.870 -0.012 0.000 1.095 251 L CA 1.508 56.312 54.840 -0.059 0.000 0.770 251 L CB -0.755 41.251 42.059 -0.088 0.000 0.914 251 L HN 0.392 nan 8.230 nan 0.000 0.439 252 K N -1.074 119.320 120.400 -0.010 0.000 1.987 252 K HA -0.324 3.972 4.320 -0.039 0.000 0.206 252 K C 0.237 176.845 176.600 0.013 0.000 1.587 252 K CA 1.498 57.788 56.287 0.005 0.000 0.589 252 K CB -1.331 31.179 32.500 0.016 0.000 0.682 252 K HN 0.200 nan 8.250 nan 0.000 0.876 253 N N 2.814 121.528 118.700 0.024 0.000 3.115 253 N HA 0.061 4.778 4.740 -0.039 0.000 0.305 253 N C -0.673 174.864 175.510 0.045 0.000 1.305 253 N CA 0.582 53.650 53.050 0.030 0.000 1.154 253 N CB -0.191 38.313 38.487 0.029 0.000 1.454 253 N HN 0.167 nan 8.380 nan 0.000 0.551 254 R N -0.269 120.259 120.500 0.048 0.000 2.807 254 R HA 0.389 4.705 4.340 -0.039 0.000 0.276 254 R C -0.538 175.798 176.300 0.059 0.000 0.979 254 R CA -0.754 55.392 56.100 0.076 0.000 0.928 254 R CB 2.144 32.520 30.300 0.125 0.000 1.191 254 R HN 0.167 nan 8.270 nan 0.000 0.471 255 Q N 1.969 121.818 119.800 0.082 0.000 2.312 255 Q HA 0.443 4.760 4.340 -0.039 0.000 0.263 255 Q C -0.984 175.083 176.000 0.112 0.000 0.995 255 Q CA -0.662 55.183 55.803 0.070 0.000 0.853 255 Q CB 1.653 30.427 28.738 0.060 0.000 1.300 255 Q HN 0.508 nan 8.270 nan 0.000 0.448 256 I N 3.374 123.995 120.570 0.086 0.000 2.365 256 I HA 0.296 4.443 4.170 -0.039 0.000 0.291 256 I C -0.291 175.923 176.117 0.162 0.000 1.004 256 I CA -0.318 61.068 61.300 0.144 0.000 1.311 256 I CB 1.202 39.223 38.000 0.036 0.000 1.401 256 I HN 0.386 nan 8.210 nan 0.000 0.491 257 K N 4.774 125.306 120.400 0.220 0.000 2.203 257 K HA 0.805 5.101 4.320 -0.039 0.000 0.251 257 K C -0.864 175.850 176.600 0.191 0.000 0.944 257 K CA -0.668 55.712 56.287 0.155 0.000 0.829 257 K CB 2.280 34.844 32.500 0.107 0.000 1.125 257 K HN 0.660 nan 8.250 nan 0.000 0.430 258 A N 0.575 123.418 122.820 0.039 0.000 2.355 258 A HA 0.340 4.636 4.320 -0.039 0.000 0.324 258 A C 0.502 177.931 177.584 -0.259 0.000 1.117 258 A CA -0.661 51.265 52.037 -0.186 0.000 0.785 258 A CB 1.098 19.803 19.000 -0.491 0.000 1.254 258 A HN 0.764 nan 8.150 nan 0.000 0.453 259 S N 0.251 115.713 115.700 -0.397 0.000 2.593 259 S HA 0.373 4.820 4.470 -0.039 0.000 0.217 259 S C 0.032 174.682 174.600 0.084 0.000 0.966 259 S CA 0.249 58.243 58.200 -0.343 0.000 0.914 259 S CB -0.869 61.774 63.200 -0.928 0.000 0.776 259 S HN 1.325 nan 8.310 nan 0.000 0.523 260 F N -0.003 119.949 119.950 0.005 0.000 2.645 260 F HA 0.831 5.334 4.527 -0.040 0.000 0.310 260 F C -0.894 174.773 175.800 -0.222 0.000 1.102 260 F CA -1.493 56.445 58.000 -0.103 0.000 0.952 260 F CB 1.024 39.894 39.000 -0.215 0.000 1.326 260 F HN -0.051 nan 8.300 nan 0.000 0.456 261 K N 0.000 120.146 120.400 -0.423 0.000 2.780 261 K HA 0.000 4.296 4.320 -0.039 0.000 0.191 261 K CA 0.000 56.004 56.287 -0.471 0.000 0.838 261 K CB 0.000 32.083 32.500 -0.695 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543