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 2vvi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAIKPDMKIN LRMEGNVNGH HFVIDGDGTG KPFEGKQSMD LEVKEGGPLP DATA SEQUENCE FAFDILTTAF XXXNRVFAEY PDHIQDYFKQ SFPKGYSWER SLTFEDGGIC DATA SEQUENCE IARNDITMEG DTFYNKVRFH GVNFPANGPV MQKKTLKWEP STEKMYVRDG DATA SEQUENCE VLTGDITMAL LLEGNAHYRC DSRTTYKAKE KGVKLPGYHL VDHCIEILSH DATA SEQUENCE DKDYNKVKLY EHAVAHSGLP DN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.082 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.254 63.200 0.090 0.000 0.593 3 A N 1.083 123.959 122.820 0.093 0.000 1.970 3 A HA 0.302 4.624 4.320 0.003 0.000 0.216 3 A C 0.764 178.369 177.584 0.035 0.000 1.170 3 A CA 0.715 52.795 52.037 0.071 0.000 0.645 3 A CB -0.610 18.463 19.000 0.121 0.000 0.816 3 A HN 0.552 nan 8.150 nan 0.000 0.447 4 I N 1.191 121.807 120.570 0.077 0.000 2.436 4 I HA 0.205 4.377 4.170 0.003 0.000 0.289 4 I C -0.191 176.041 176.117 0.192 0.000 1.083 4 I CA -0.062 61.271 61.300 0.054 0.000 1.372 4 I CB 0.192 38.176 38.000 -0.027 0.000 1.408 4 I HN 0.041 nan 8.210 nan 0.000 0.516 5 K N 8.447 128.914 120.400 0.111 0.000 2.098 5 K HA 0.368 4.689 4.320 0.003 0.000 0.261 5 K C -1.531 175.225 176.600 0.259 0.000 0.987 5 K CA -1.579 54.803 56.287 0.158 0.000 0.916 5 K CB 0.489 33.027 32.500 0.064 0.000 1.039 5 K HN 0.167 nan 8.250 nan 0.000 0.455 6 P HA -0.100 nan 4.420 nan 0.000 0.219 6 P C -1.016 176.424 177.300 0.233 0.000 1.146 6 P CA 1.200 64.476 63.100 0.294 0.000 0.808 6 P CB 0.308 32.100 31.700 0.153 0.000 0.779 7 D N -1.150 119.353 120.400 0.170 0.000 2.629 7 D HA 0.385 5.026 4.640 0.003 0.000 0.250 7 D C -0.170 176.216 176.300 0.144 0.000 1.126 7 D CA -0.301 53.794 54.000 0.158 0.000 0.852 7 D CB 1.026 41.889 40.800 0.106 0.000 1.335 7 D HN -0.213 nan 8.370 nan 0.000 0.518 8 M N 1.177 120.904 119.600 0.212 0.000 2.644 8 M HA 0.453 4.935 4.480 0.003 0.000 0.304 8 M C -0.432 175.973 176.300 0.175 0.000 1.215 8 M CA -0.739 54.670 55.300 0.182 0.000 0.871 8 M CB 2.185 34.977 32.600 0.320 0.000 1.740 8 M HN 0.142 nan 8.290 nan 0.000 0.464 9 K N 1.197 121.643 120.400 0.078 0.000 2.118 9 K HA 0.805 5.127 4.320 0.003 0.000 0.254 9 K C -1.051 175.591 176.600 0.070 0.000 0.961 9 K CA -0.519 55.794 56.287 0.043 0.000 0.876 9 K CB 1.791 34.277 32.500 -0.022 0.000 1.077 9 K HN 0.527 nan 8.250 nan 0.000 0.440 10 I N 1.626 122.215 120.570 0.033 0.000 2.439 10 I HA 0.221 4.393 4.170 0.003 0.000 0.285 10 I C -0.579 175.514 176.117 -0.040 0.000 1.021 10 I CA -0.646 60.682 61.300 0.047 0.000 1.091 10 I CB 1.596 39.629 38.000 0.055 0.000 1.242 10 I HN 0.485 nan 8.210 nan 0.000 0.439 11 N N 7.536 126.157 118.700 -0.131 0.000 2.392 11 N HA 0.637 5.379 4.740 0.003 0.000 0.283 11 N C -1.775 173.770 175.510 0.059 0.000 1.003 11 N CA -0.433 52.572 53.050 -0.076 0.000 0.892 11 N CB 2.324 40.692 38.487 -0.198 0.000 1.193 11 N HN 0.576 nan 8.380 nan 0.000 0.487 12 L N 2.961 124.252 121.223 0.112 0.000 2.431 12 L HA 0.529 4.870 4.340 0.003 0.000 0.266 12 L C -1.143 175.833 176.870 0.176 0.000 0.978 12 L CA -0.739 54.201 54.840 0.167 0.000 0.822 12 L CB 1.946 44.124 42.059 0.199 0.000 1.310 12 L HN 0.507 nan 8.230 nan 0.000 0.409 13 R N 5.444 126.054 120.500 0.183 0.000 2.480 13 R HA 0.567 4.908 4.340 0.003 0.000 0.306 13 R C -1.422 174.992 176.300 0.189 0.000 0.958 13 R CA -0.644 55.562 56.100 0.177 0.000 0.861 13 R CB 1.731 32.115 30.300 0.140 0.000 1.171 13 R HN 0.776 nan 8.270 nan 0.000 0.445 14 M N 3.598 123.344 119.600 0.243 0.000 2.227 14 M HA 0.338 4.820 4.480 0.003 0.000 0.335 14 M C -1.319 175.076 176.300 0.159 0.000 1.053 14 M CA -0.357 55.076 55.300 0.222 0.000 0.973 14 M CB 1.676 34.472 32.600 0.325 0.000 1.623 14 M HN 0.649 nan 8.290 nan 0.000 0.434 15 E N 3.010 123.233 120.200 0.038 0.000 2.210 15 E HA 0.765 5.117 4.350 0.003 0.000 0.266 15 E C -0.946 175.439 176.600 -0.358 0.000 0.883 15 E CA -0.527 55.797 56.400 -0.126 0.000 0.761 15 E CB 2.219 31.903 29.700 -0.027 0.000 1.156 15 E HN 0.949 nan 8.360 nan 0.000 0.412 16 G N 2.467 110.711 108.800 -0.928 0.000 2.561 16 G HA2 0.284 4.246 3.960 0.003 0.000 0.310 16 G HA3 0.284 4.246 3.960 0.003 0.000 0.310 16 G C -1.623 172.454 174.900 -1.372 0.000 1.292 16 G CA -0.573 43.815 45.100 -1.188 0.000 0.811 16 G HN 0.429 nan 8.290 nan 0.000 0.482 17 N N -0.606 117.606 118.700 -0.813 0.000 2.503 17 N HA 0.451 5.193 4.740 0.003 0.000 0.287 17 N C -1.867 173.709 175.510 0.109 0.000 1.096 17 N CA -0.179 52.747 53.050 -0.207 0.000 0.936 17 N CB 2.308 40.812 38.487 0.029 0.000 1.570 17 N HN 0.371 nan 8.380 nan 0.000 0.504 18 V N 3.711 123.774 119.914 0.247 0.000 2.487 18 V HA 0.357 4.479 4.120 0.003 0.000 0.298 18 V C 0.420 176.613 176.094 0.166 0.000 1.028 18 V CA -0.608 61.749 62.300 0.095 0.000 0.860 18 V CB 1.273 32.757 31.823 -0.565 0.000 0.991 18 V HN 0.833 nan 8.190 nan 0.000 0.427 19 N N 3.624 122.426 118.700 0.171 0.000 2.696 19 N HA -0.227 4.514 4.740 0.003 0.000 0.249 19 N C 1.086 176.555 175.510 -0.067 0.000 1.090 19 N CA 1.973 55.107 53.050 0.139 0.000 0.716 19 N CB -0.934 37.704 38.487 0.253 0.000 1.020 19 N HN 1.479 nan 8.380 nan 0.000 0.548 20 G N -2.242 106.525 108.800 -0.054 0.000 2.194 20 G HA2 -0.284 3.678 3.960 0.003 0.000 0.236 20 G HA3 -0.284 3.678 3.960 0.003 0.000 0.236 20 G C -0.375 174.435 174.900 -0.149 0.000 0.987 20 G CA 0.220 45.234 45.100 -0.144 0.000 0.635 20 G HN 0.632 nan 8.290 nan 0.000 0.520 21 H N 0.604 119.789 119.070 0.192 0.000 2.640 21 H HA 0.427 4.985 4.556 0.003 0.000 0.297 21 H C 0.452 175.967 175.328 0.310 0.000 1.073 21 H CA -0.360 55.846 56.048 0.262 0.000 1.305 21 H CB 0.651 30.613 29.762 0.332 0.000 1.404 21 H HN 0.501 nan 8.280 nan 0.000 0.459 22 H N 3.993 123.200 119.070 0.228 0.000 2.690 22 H HA 0.296 4.854 4.556 0.002 0.000 0.365 22 H C -0.674 174.787 175.328 0.221 0.000 1.142 22 H CA -0.159 55.937 56.048 0.079 0.000 1.417 22 H CB 0.293 30.075 29.762 0.033 0.000 1.446 22 H HN 0.504 nan 8.280 nan 0.000 0.599 23 F N 1.001 120.631 119.950 -0.534 0.000 2.693 23 F HA 0.599 5.127 4.527 0.002 0.000 0.309 23 F C -2.170 173.417 175.800 -0.354 0.000 1.129 23 F CA -1.178 56.659 58.000 -0.272 0.000 0.948 23 F CB 0.550 39.538 39.000 -0.019 0.000 1.315 23 F HN 0.317 nan 8.300 nan 0.000 0.447 24 V N 2.808 122.819 119.914 0.161 0.000 2.686 24 V HA 0.608 4.730 4.120 0.003 0.000 0.306 24 V C -0.691 175.553 176.094 0.250 0.000 1.065 24 V CA -0.667 61.729 62.300 0.160 0.000 0.894 24 V CB 1.913 33.808 31.823 0.120 0.000 1.004 24 V HN 0.760 nan 8.190 nan 0.000 0.424 25 I N 3.323 124.063 120.570 0.284 0.000 2.533 25 I HA 0.482 4.654 4.170 0.003 0.000 0.290 25 I C -1.016 175.233 176.117 0.219 0.000 1.056 25 I CA -0.490 60.969 61.300 0.264 0.000 1.057 25 I CB 2.263 40.490 38.000 0.378 0.000 1.240 25 I HN 0.492 nan 8.210 nan 0.000 0.423 26 D N 4.537 125.018 120.400 0.135 0.000 2.163 26 D HA 0.550 5.192 4.640 0.003 0.000 0.248 26 D C -0.125 176.201 176.300 0.043 0.000 1.035 26 D CA -0.073 53.989 54.000 0.104 0.000 0.872 26 D CB 2.554 43.404 40.800 0.084 0.000 1.183 26 D HN 0.722 nan 8.370 nan 0.000 0.445 27 G N 1.078 109.908 108.800 0.050 0.000 2.566 27 G HA2 0.483 4.444 3.960 0.003 0.000 0.311 27 G HA3 0.483 4.444 3.960 0.003 0.000 0.311 27 G C -1.084 173.823 174.900 0.013 0.000 1.322 27 G CA -0.563 44.532 45.100 -0.008 0.000 0.969 27 G HN 0.279 nan 8.290 nan 0.000 0.490 28 D N 0.613 121.005 120.400 -0.013 0.000 2.863 28 D HA 0.626 5.268 4.640 0.003 0.000 0.245 28 D C 0.036 176.322 176.300 -0.023 0.000 1.211 28 D CA -0.091 53.904 54.000 -0.008 0.000 0.888 28 D CB 2.418 43.218 40.800 -0.001 0.000 1.483 28 D HN 0.731 nan 8.370 nan 0.000 0.533 29 G N 0.242 109.027 108.800 -0.024 0.000 2.663 29 G HA2 0.700 4.662 3.960 0.003 0.000 0.299 29 G HA3 0.700 4.662 3.960 0.003 0.000 0.299 29 G C -1.108 173.773 174.900 -0.031 0.000 1.372 29 G CA -0.590 44.489 45.100 -0.036 0.000 0.781 29 G HN 0.402 nan 8.290 nan 0.000 0.491 30 T N -3.088 111.438 114.554 -0.047 0.000 2.896 30 T HA 0.879 5.231 4.350 0.003 0.000 0.297 30 T C -0.134 174.513 174.700 -0.089 0.000 1.108 30 T CA -0.180 61.908 62.100 -0.021 0.000 1.004 30 T CB 2.071 70.948 68.868 0.015 0.000 1.159 30 T HN 2.017 nan 8.240 nan 0.000 0.499 31 G N 0.339 109.138 108.800 -0.002 0.000 2.646 31 G HA2 0.592 4.553 3.960 0.003 0.000 0.291 31 G HA3 0.592 4.553 3.960 0.003 0.000 0.291 31 G C -1.952 173.149 174.900 0.334 0.000 1.445 31 G CA -1.134 43.960 45.100 -0.010 0.000 0.814 31 G HN 0.736 nan 8.290 nan 0.000 0.495 32 K N 2.089 122.695 120.400 0.343 0.000 2.473 32 K HA 0.317 4.639 4.320 0.003 0.000 0.246 32 K C -1.960 174.855 176.600 0.359 0.000 1.011 32 K CA -1.729 54.755 56.287 0.329 0.000 0.984 32 K CB 2.860 35.495 32.500 0.225 0.000 1.250 32 K HN 0.102 nan 8.250 nan 0.000 0.454 33 P HA -0.131 nan 4.420 nan 0.000 0.217 33 P C 0.462 177.649 177.300 -0.188 0.000 1.150 33 P CA 1.138 64.132 63.100 -0.177 0.000 0.832 33 P CB 0.136 31.494 31.700 -0.569 0.000 0.787 34 F N -0.404 119.605 119.950 0.098 0.000 2.558 34 F HA 0.009 4.538 4.527 0.003 0.000 0.298 34 F C 1.952 177.827 175.800 0.124 0.000 1.119 34 F CA 0.966 59.025 58.000 0.098 0.000 1.451 34 F CB -0.533 38.512 39.000 0.075 0.000 1.091 34 F HN -0.028 nan 8.300 nan 0.000 0.563 35 E N -0.515 119.851 120.200 0.276 0.000 2.472 35 E HA 0.170 4.522 4.350 0.003 0.000 0.196 35 E C 1.439 178.199 176.600 0.266 0.000 1.033 35 E CA 0.359 56.901 56.400 0.236 0.000 0.886 35 E CB 0.274 30.083 29.700 0.182 0.000 0.944 35 E HN 0.297 nan 8.360 nan 0.000 0.492 36 G N 2.503 111.453 108.800 0.249 0.000 2.246 36 G HA2 -0.306 3.656 3.960 0.003 0.000 0.273 36 G HA3 -0.306 3.656 3.960 0.003 0.000 0.273 36 G C -0.222 174.868 174.900 0.317 0.000 1.055 36 G CA 0.510 45.772 45.100 0.270 0.000 0.851 36 G HN 0.110 nan 8.290 nan 0.000 0.500 37 K N -0.131 120.417 120.400 0.247 0.000 2.371 37 K HA 0.658 4.980 4.320 0.003 0.000 0.251 37 K C 0.007 176.618 176.600 0.018 0.000 0.934 37 K CA -0.763 55.590 56.287 0.110 0.000 0.798 37 K CB 1.904 34.478 32.500 0.125 0.000 1.204 37 K HN 0.559 nan 8.250 nan 0.000 0.427 38 Q N 0.157 119.869 119.800 -0.146 0.000 2.386 38 Q HA 0.526 4.868 4.340 0.003 0.000 0.274 38 Q C -1.500 174.448 176.000 -0.086 0.000 1.011 38 Q CA -0.898 54.732 55.803 -0.288 0.000 0.867 38 Q CB 2.029 30.309 28.738 -0.762 0.000 1.409 38 Q HN 0.433 nan 8.270 nan 0.000 0.395 39 S N 2.240 117.917 115.700 -0.038 0.000 2.568 39 S HA 0.845 5.317 4.470 0.003 0.000 0.293 39 S C -1.090 173.494 174.600 -0.028 0.000 1.089 39 S CA -0.815 57.416 58.200 0.053 0.000 0.945 39 S CB 1.796 65.061 63.200 0.108 0.000 1.077 39 S HN 0.722 nan 8.310 nan 0.000 0.485 40 M N 1.868 121.461 119.600 -0.011 0.000 2.421 40 M HA 0.384 4.866 4.480 0.003 0.000 0.287 40 M C -2.271 173.996 176.300 -0.054 0.000 1.183 40 M CA -0.441 54.833 55.300 -0.043 0.000 0.916 40 M CB 1.856 34.423 32.600 -0.054 0.000 1.701 40 M HN 0.509 nan 8.290 nan 0.000 0.470 41 D N 5.434 125.797 120.400 -0.062 0.000 2.280 41 D HA 0.470 5.111 4.640 0.003 0.000 0.236 41 D C -1.095 175.143 176.300 -0.103 0.000 1.082 41 D CA -0.072 53.882 54.000 -0.076 0.000 0.834 41 D CB 1.546 42.312 40.800 -0.056 0.000 1.100 41 D HN 0.511 nan 8.370 nan 0.000 0.486 42 L N 1.821 122.958 121.223 -0.143 0.000 2.307 42 L HA 0.391 4.733 4.340 0.003 0.000 0.284 42 L C 0.371 177.185 176.870 -0.092 0.000 1.023 42 L CA -0.522 54.216 54.840 -0.171 0.000 0.810 42 L CB 1.958 43.839 42.059 -0.297 0.000 1.231 42 L HN 0.195 nan 8.230 nan 0.000 0.423 43 E N 2.352 122.533 120.200 -0.033 0.000 2.216 43 E HA 0.307 4.659 4.350 0.003 0.000 0.260 43 E C -1.301 175.335 176.600 0.059 0.000 0.880 43 E CA -0.697 55.705 56.400 0.003 0.000 0.765 43 E CB 2.308 32.009 29.700 0.003 0.000 1.174 43 E HN 0.295 nan 8.360 nan 0.000 0.417 44 V N 6.127 126.086 119.914 0.075 0.000 2.450 44 V HA -0.027 4.095 4.120 0.003 0.000 0.281 44 V C 1.176 177.325 176.094 0.090 0.000 1.019 44 V CA 0.365 62.730 62.300 0.109 0.000 1.062 44 V CB 0.673 32.555 31.823 0.098 0.000 0.979 44 V HN 0.618 nan 8.190 nan 0.000 0.477 45 K N 3.333 123.800 120.400 0.113 0.000 2.102 45 K HA 0.225 4.547 4.320 0.003 0.000 0.206 45 K C 0.538 177.204 176.600 0.110 0.000 1.031 45 K CA 0.729 57.076 56.287 0.100 0.000 0.962 45 K CB 0.322 32.885 32.500 0.104 0.000 0.811 45 K HN 0.679 nan 8.250 nan 0.000 0.453 46 E N -0.698 119.587 120.200 0.140 0.000 2.191 46 E HA 0.423 4.775 4.350 0.003 0.000 0.274 46 E C -0.042 176.669 176.600 0.186 0.000 0.948 46 E CA -0.162 56.335 56.400 0.162 0.000 0.802 46 E CB 1.565 31.388 29.700 0.205 0.000 1.137 46 E HN 0.428 nan 8.360 nan 0.000 0.397 47 G N 2.050 110.958 108.800 0.179 0.000 2.157 47 G HA2 -0.222 3.739 3.960 0.003 0.000 0.239 47 G HA3 -0.222 3.739 3.960 0.003 0.000 0.239 47 G C 0.442 175.414 174.900 0.120 0.000 0.982 47 G CA -0.306 44.910 45.100 0.194 0.000 0.650 47 G HN 0.753 nan 8.290 nan 0.000 0.527 48 G N 0.633 109.483 108.800 0.083 0.000 2.432 48 G HA2 0.628 4.590 3.960 0.003 0.000 0.257 48 G HA3 0.628 4.590 3.960 0.003 0.000 0.257 48 G C -1.328 173.586 174.900 0.023 0.000 1.238 48 G CA -0.328 44.792 45.100 0.033 0.000 0.838 48 G HN 0.334 nan 8.290 nan 0.000 0.547 49 P HA 0.292 nan 4.420 nan 0.000 0.285 49 P C 0.032 177.267 177.300 -0.108 0.000 1.259 49 P CA -0.585 62.490 63.100 -0.042 0.000 0.794 49 P CB 1.387 33.065 31.700 -0.036 0.000 0.940 50 L N 5.307 126.409 121.223 -0.202 0.000 2.540 50 L HA 0.032 4.374 4.340 0.003 0.000 0.276 50 L C -0.828 175.782 176.870 -0.434 0.000 1.212 50 L CA -1.031 53.542 54.840 -0.444 0.000 0.893 50 L CB -0.088 41.447 42.059 -0.872 0.000 1.138 50 L HN 0.330 nan 8.230 nan 0.000 0.491 51 P HA -0.019 nan 4.420 nan 0.000 0.245 51 P C -0.456 176.731 177.300 -0.190 0.000 1.212 51 P CA 0.530 63.459 63.100 -0.285 0.000 0.774 51 P CB -0.080 31.351 31.700 -0.449 0.000 0.999 52 F N -2.036 117.749 119.950 -0.275 0.000 2.620 52 F HA 0.808 5.337 4.527 0.004 0.000 0.320 52 F C -0.424 175.169 175.800 -0.345 0.000 1.069 52 F CA -2.383 55.432 58.000 -0.309 0.000 0.953 52 F CB 0.435 39.236 39.000 -0.333 0.000 1.322 52 F HN -0.219 nan 8.300 nan 0.000 0.479 53 A N 1.794 124.495 122.820 -0.198 0.000 2.566 53 A HA 0.102 4.423 4.320 0.003 0.000 0.245 53 A C 0.567 177.982 177.584 -0.280 0.000 1.056 53 A CA -0.121 51.730 52.037 -0.310 0.000 0.757 53 A CB -0.722 18.109 19.000 -0.282 0.000 0.979 53 A HN 0.944 nan 8.150 nan 0.000 0.508 54 F N 1.597 121.189 119.950 -0.595 0.000 2.269 54 F HA -0.170 4.358 4.527 0.003 0.000 0.301 54 F C 1.642 177.345 175.800 -0.161 0.000 1.082 54 F CA 2.204 59.946 58.000 -0.430 0.000 1.360 54 F CB 0.145 38.831 39.000 -0.524 0.000 1.041 54 F HN 0.719 nan 8.300 nan 0.000 0.512 55 D N 0.709 121.102 120.400 -0.011 0.000 2.190 55 D HA -0.232 4.410 4.640 0.003 0.000 0.200 55 D C 2.284 178.749 176.300 0.276 0.000 0.992 55 D CA 1.880 55.928 54.000 0.080 0.000 0.854 55 D CB -0.549 40.119 40.800 -0.220 0.000 0.936 55 D HN 0.562 nan 8.370 nan 0.000 0.462 56 I N -1.876 118.774 120.570 0.134 0.000 2.567 56 I HA -0.179 3.992 4.170 0.003 0.000 0.257 56 I C 1.856 178.115 176.117 0.237 0.000 1.184 56 I CA 1.115 62.631 61.300 0.360 0.000 1.451 56 I CB -0.344 37.741 38.000 0.141 0.000 1.089 56 I HN -0.099 nan 8.210 nan 0.000 0.441 57 L N 1.188 122.304 121.223 -0.179 0.000 2.446 57 L HA 0.033 4.374 4.340 0.003 0.000 0.219 57 L C 2.700 179.417 176.870 -0.255 0.000 1.116 57 L CA 1.017 55.498 54.840 -0.598 0.000 0.844 57 L CB -0.835 40.631 42.059 -0.988 0.000 0.970 57 L HN 0.405 nan 8.230 nan 0.000 0.457 58 T N -3.790 110.873 114.554 0.183 0.000 2.951 58 T HA -0.160 4.192 4.350 0.003 0.000 0.268 58 T C 1.927 176.758 174.700 0.218 0.000 1.073 58 T CA 1.455 63.790 62.100 0.392 0.000 1.134 58 T CB -0.676 68.512 68.868 0.533 0.000 0.884 58 T HN 0.431 nan 8.240 nan 0.000 0.479 59 T N -0.318 114.271 114.554 0.059 0.000 2.995 59 T HA 0.302 4.653 4.350 0.003 0.000 0.269 59 T C 2.197 176.874 174.700 -0.037 0.000 1.091 59 T CA 0.713 62.750 62.100 -0.104 0.000 1.128 59 T CB -0.575 68.097 68.868 -0.327 0.000 0.891 59 T HN 0.491 nan 8.240 nan 0.000 0.492 60 A N 0.506 123.359 122.820 0.055 0.000 2.016 60 A HA 0.361 4.683 4.320 0.003 0.000 0.217 60 A C 0.846 178.536 177.584 0.178 0.000 1.162 60 A CA -0.017 52.151 52.037 0.220 0.000 0.662 60 A CB -0.635 18.534 19.000 0.282 0.000 0.812 60 A HN 0.547 nan 8.150 nan 0.000 0.450 66 R N 1.760 122.150 120.500 -0.184 0.000 2.323 66 R HA 0.238 4.579 4.340 0.003 0.000 0.198 66 R C 1.347 177.336 176.300 -0.519 0.000 0.988 66 R CA 0.306 56.024 56.100 -0.637 0.000 1.041 66 R CB -0.490 28.828 30.300 -1.636 0.000 0.926 66 R HN 0.479 nan 8.270 nan 0.000 0.476 67 V N -0.028 119.705 119.914 -0.301 0.000 2.594 67 V HA -0.151 3.970 4.120 0.003 0.000 0.253 67 V C 0.354 176.130 176.094 -0.529 0.000 1.069 67 V CA 1.268 63.337 62.300 -0.385 0.000 1.082 67 V CB -0.317 31.131 31.823 -0.625 0.000 0.680 67 V HN 0.143 nan 8.190 nan 0.000 0.469 68 F N 0.809 120.646 119.950 -0.189 0.000 2.606 68 F HA 0.603 5.132 4.527 0.003 0.000 0.347 68 F C 0.362 176.122 175.800 -0.067 0.000 1.207 68 F CA 0.217 58.148 58.000 -0.115 0.000 1.306 68 F CB -0.138 38.803 39.000 -0.098 0.000 1.657 68 F HN 0.054 nan 8.300 nan 0.000 0.606 69 A N 0.910 123.767 122.820 0.061 0.000 2.427 69 A HA 0.423 4.745 4.320 0.003 0.000 0.298 69 A C -0.630 177.033 177.584 0.131 0.000 1.036 69 A CA -0.773 51.312 52.037 0.079 0.000 0.701 69 A CB 0.963 19.997 19.000 0.056 0.000 1.250 69 A HN 0.381 nan 8.150 nan 0.000 0.412 70 E N 2.025 122.280 120.200 0.093 0.000 2.104 70 E HA 0.259 4.611 4.350 0.003 0.000 0.278 70 E C -1.459 175.165 176.600 0.040 0.000 1.127 70 E CA 0.122 56.594 56.400 0.120 0.000 0.897 70 E CB 0.222 30.003 29.700 0.136 0.000 1.043 70 E HN 0.533 nan 8.360 nan 0.000 0.410 71 Y N 5.709 126.024 120.300 0.025 0.000 2.328 71 Y HA 0.272 4.824 4.550 0.003 0.000 0.337 71 Y C -1.621 174.269 175.900 -0.016 0.000 1.008 71 Y CA -1.949 56.133 58.100 -0.029 0.000 1.129 71 Y CB 1.043 39.467 38.460 -0.061 0.000 1.185 71 Y HN 0.547 nan 8.280 nan 0.000 0.476 72 P HA 0.107 nan 4.420 nan 0.000 0.276 72 P C -0.198 177.105 177.300 0.005 0.000 1.261 72 P CA -0.229 62.884 63.100 0.022 0.000 0.800 72 P CB 1.306 32.995 31.700 -0.017 0.000 1.066 73 D N -0.800 119.662 120.400 0.103 0.000 2.219 73 D HA -0.149 4.493 4.640 0.003 0.000 0.205 73 D C 1.591 177.946 176.300 0.091 0.000 0.970 73 D CA 1.578 55.639 54.000 0.102 0.000 0.851 73 D CB -0.647 40.227 40.800 0.123 0.000 0.943 73 D HN 0.670 nan 8.370 nan 0.000 0.488 74 H N -1.304 117.798 119.070 0.053 0.000 2.547 74 H HA 0.286 4.843 4.556 0.003 0.000 0.266 74 H C 0.390 175.741 175.328 0.039 0.000 0.988 74 H CA -0.044 56.030 56.048 0.043 0.000 1.147 74 H CB -0.084 29.703 29.762 0.042 0.000 1.365 74 H HN 0.028 nan 8.280 nan 0.000 0.589 75 I N 1.646 122.047 120.570 -0.281 0.000 2.406 75 I HA 0.121 4.293 4.170 0.003 0.000 0.290 75 I C -0.376 175.691 176.117 -0.084 0.000 0.999 75 I CA -1.429 59.756 61.300 -0.192 0.000 1.124 75 I CB 1.812 39.629 38.000 -0.304 0.000 1.289 75 I HN 0.084 nan 8.210 nan 0.000 0.441 76 Q N 4.644 124.382 119.800 -0.103 0.000 2.263 76 Q HA -0.049 4.293 4.340 0.003 0.000 0.289 76 Q C -0.515 175.287 176.000 -0.329 0.000 1.061 76 Q CA 0.584 56.302 55.803 -0.143 0.000 0.927 76 Q CB 0.358 29.041 28.738 -0.092 0.000 1.154 76 Q HN 0.383 nan 8.270 nan 0.000 0.378 77 D N 3.840 123.978 120.400 -0.437 0.000 2.441 77 D HA -0.011 4.631 4.640 0.003 0.000 0.221 77 D C -0.137 175.828 176.300 -0.558 0.000 1.156 77 D CA -0.169 53.334 54.000 -0.828 0.000 0.896 77 D CB 0.165 40.606 40.800 -0.599 0.000 1.028 77 D HN 0.742 nan 8.370 nan 0.000 0.509 78 Y N 3.655 123.457 120.300 -0.829 0.000 2.293 78 Y HA -0.146 4.406 4.550 0.003 0.000 0.291 78 Y C 1.108 176.510 175.900 -0.830 0.000 1.137 78 Y CA 1.554 59.153 58.100 -0.836 0.000 1.202 78 Y CB -0.040 37.760 38.460 -1.101 0.000 0.990 78 Y HN 0.357 nan 8.280 nan 0.000 0.537 79 F N -0.406 119.296 119.950 -0.414 0.000 2.219 79 F HA 0.010 4.538 4.527 0.003 0.000 0.294 79 F C 2.188 177.899 175.800 -0.148 0.000 1.086 79 F CA 0.955 58.695 58.000 -0.434 0.000 1.330 79 F CB -0.361 38.386 39.000 -0.423 0.000 1.047 79 F HN -0.253 nan 8.300 nan 0.000 0.495 80 K N -0.032 120.353 120.400 -0.025 0.000 2.155 80 K HA -0.096 4.226 4.320 0.003 0.000 0.203 80 K C 1.827 178.457 176.600 0.050 0.000 1.052 80 K CA 0.686 56.993 56.287 0.033 0.000 0.948 80 K CB -0.170 32.261 32.500 -0.114 0.000 0.728 80 K HN 0.180 nan 8.250 nan 0.000 0.448 81 Q N 0.234 119.965 119.800 -0.115 0.000 2.436 81 Q HA 0.009 4.351 4.340 0.003 0.000 0.209 81 Q C 1.592 177.469 176.000 -0.205 0.000 0.965 81 Q CA 0.812 56.523 55.803 -0.152 0.000 0.910 81 Q CB 0.233 28.833 28.738 -0.229 0.000 0.980 81 Q HN 0.125 nan 8.270 nan 0.000 0.491 82 S N -0.166 115.381 115.700 -0.256 0.000 2.496 82 S HA 0.092 4.564 4.470 0.003 0.000 0.224 82 S C 0.173 174.550 174.600 -0.370 0.000 0.996 82 S CA 0.085 58.052 58.200 -0.390 0.000 0.927 82 S CB 0.094 62.987 63.200 -0.511 0.000 0.774 82 S HN 0.169 nan 8.310 nan 0.000 0.524 83 F N 1.690 121.651 119.950 0.017 0.000 2.399 83 F HA 0.366 4.895 4.527 0.003 0.000 0.328 83 F C -1.170 174.648 175.800 0.030 0.000 1.084 83 F CA -2.149 55.895 58.000 0.074 0.000 1.053 83 F CB 0.597 39.685 39.000 0.147 0.000 1.209 83 F HN -0.115 nan 8.300 nan 0.000 0.502 84 P HA -0.050 nan 4.420 nan 0.000 0.227 84 P C 0.835 178.250 177.300 0.192 0.000 1.161 84 P CA 1.190 64.449 63.100 0.265 0.000 0.788 84 P CB 0.252 32.038 31.700 0.144 0.000 0.822 85 K N -0.307 120.108 120.400 0.025 0.000 2.097 85 K HA 0.119 4.441 4.320 0.003 0.000 0.206 85 K C 1.327 177.852 176.600 -0.124 0.000 1.049 85 K CA 1.091 57.359 56.287 -0.030 0.000 0.933 85 K CB -0.494 31.975 32.500 -0.051 0.000 0.717 85 K HN 0.281 nan 8.250 nan 0.000 0.442 86 G N 0.164 108.702 108.800 -0.436 0.000 2.582 86 G HA2 -0.194 3.767 3.960 0.003 0.000 0.222 86 G HA3 -0.194 3.767 3.960 0.003 0.000 0.222 86 G C -1.144 173.574 174.900 -0.303 0.000 1.311 86 G CA -0.268 44.378 45.100 -0.756 0.000 0.915 86 G HN 0.307 nan 8.290 nan 0.000 0.528 87 Y N -2.505 117.625 120.300 -0.283 0.000 2.689 87 Y HA 0.858 5.410 4.550 0.003 0.000 0.333 87 Y C -0.295 175.643 175.900 0.062 0.000 1.208 87 Y CA -0.648 57.415 58.100 -0.062 0.000 1.055 87 Y CB 0.905 39.377 38.460 0.020 0.000 1.304 87 Y HN 1.095 nan 8.280 nan 0.000 0.455 88 S N 1.831 117.592 115.700 0.103 0.000 2.568 88 S HA 0.649 5.120 4.470 0.003 0.000 0.293 88 S C -1.605 173.145 174.600 0.250 0.000 1.089 88 S CA -0.775 57.400 58.200 -0.042 0.000 0.945 88 S CB 1.175 64.350 63.200 -0.041 0.000 1.077 88 S HN 0.825 nan 8.310 nan 0.000 0.485 89 W N 1.131 122.473 121.300 0.069 0.000 2.864 89 W HA 0.746 5.408 4.660 0.002 0.000 0.343 89 W C -1.134 175.341 176.519 -0.073 0.000 1.109 89 W CA -0.782 56.566 57.345 0.004 0.000 1.192 89 W CB 0.636 30.064 29.460 -0.053 0.000 1.426 89 W HN 0.512 nan 8.180 nan 0.000 0.529 90 E N 1.695 122.063 120.200 0.280 0.000 2.256 90 E HA 0.590 4.941 4.350 0.003 0.000 0.267 90 E C -1.145 175.589 176.600 0.224 0.000 0.892 90 E CA -1.111 55.412 56.400 0.206 0.000 0.775 90 E CB 3.372 33.099 29.700 0.046 0.000 1.207 90 E HN 0.379 nan 8.360 nan 0.000 0.420 91 R N 0.920 121.540 120.500 0.201 0.000 2.626 91 R HA 0.379 4.721 4.340 0.003 0.000 0.274 91 R C -1.544 174.744 176.300 -0.019 0.000 1.031 91 R CA -0.461 55.660 56.100 0.034 0.000 0.898 91 R CB 1.634 31.923 30.300 -0.019 0.000 1.222 91 R HN 0.659 nan 8.270 nan 0.000 0.455 92 S N 4.028 119.684 115.700 -0.074 0.000 2.503 92 S HA 0.601 5.073 4.470 0.003 0.000 0.301 92 S C -0.602 173.932 174.600 -0.110 0.000 1.087 92 S CA -0.864 57.285 58.200 -0.084 0.000 1.042 92 S CB 1.426 64.580 63.200 -0.076 0.000 1.043 92 S HN 0.463 nan 8.310 nan 0.000 0.489 93 L N 2.494 123.658 121.223 -0.098 0.000 2.342 93 L HA 0.457 4.799 4.340 0.003 0.000 0.276 93 L C -0.531 176.242 176.870 -0.161 0.000 0.997 93 L CA -0.488 54.256 54.840 -0.159 0.000 0.838 93 L CB 1.944 43.976 42.059 -0.045 0.000 1.224 93 L HN 0.724 nan 8.230 nan 0.000 0.416 94 T N 3.205 117.615 114.554 -0.240 0.000 2.801 94 T HA 0.478 4.829 4.350 0.003 0.000 0.306 94 T C -0.248 174.318 174.700 -0.224 0.000 1.020 94 T CA -0.241 61.771 62.100 -0.148 0.000 0.948 94 T CB 0.100 68.909 68.868 -0.099 0.000 0.962 94 T HN 0.065 nan 8.240 nan 0.000 0.465 95 F N 2.130 122.049 119.950 -0.052 0.000 2.371 95 F HA 0.232 4.760 4.527 0.001 0.000 0.329 95 F C 1.983 177.723 175.800 -0.100 0.000 1.107 95 F CA -0.878 57.056 58.000 -0.111 0.000 1.137 95 F CB 0.931 39.935 39.000 0.007 0.000 1.214 95 F HN 0.633 nan 8.300 nan 0.000 0.536 96 E N 0.057 120.272 120.200 0.024 0.000 2.265 96 E HA -0.213 4.138 4.350 0.003 0.000 0.196 96 E C 0.595 177.282 176.600 0.146 0.000 0.996 96 E CA 1.515 57.955 56.400 0.067 0.000 0.832 96 E CB -0.368 29.367 29.700 0.057 0.000 0.756 96 E HN 0.692 nan 8.360 nan 0.000 0.491 97 D N -0.504 120.050 120.400 0.256 0.000 2.342 97 D HA 0.120 4.762 4.640 0.003 0.000 0.221 97 D C 1.271 177.644 176.300 0.123 0.000 1.101 97 D CA 0.437 54.566 54.000 0.216 0.000 0.837 97 D CB 0.589 41.563 40.800 0.290 0.000 0.938 97 D HN 0.366 nan 8.370 nan 0.000 0.508 98 G N -0.605 108.245 108.800 0.083 0.000 2.213 98 G HA2 -0.162 3.800 3.960 0.003 0.000 0.226 98 G HA3 -0.162 3.800 3.960 0.003 0.000 0.226 98 G C 0.712 175.543 174.900 -0.115 0.000 0.992 98 G CA -0.158 44.940 45.100 -0.003 0.000 0.632 98 G HN 0.749 nan 8.290 nan 0.000 0.511 99 G N 0.255 108.918 108.800 -0.228 0.000 2.340 99 G HA2 0.467 4.429 3.960 0.003 0.000 0.245 99 G HA3 0.467 4.429 3.960 0.003 0.000 0.245 99 G C -0.114 174.534 174.900 -0.419 0.000 1.294 99 G CA 0.271 44.841 45.100 -0.883 0.000 0.896 99 G HN 0.769 nan 8.290 nan 0.000 0.522 100 I N 1.425 121.758 120.570 -0.395 0.000 2.499 100 I HA 0.265 4.437 4.170 0.003 0.000 0.288 100 I C -0.411 175.693 176.117 -0.022 0.000 1.048 100 I CA -0.668 60.581 61.300 -0.084 0.000 1.062 100 I CB 2.231 40.183 38.000 -0.079 0.000 1.238 100 I HN 0.358 nan 8.210 nan 0.000 0.426 101 C N 6.084 125.427 119.300 0.071 0.000 2.561 101 C HA 0.766 5.228 4.460 0.003 0.000 0.319 101 C C -0.216 174.674 174.990 -0.166 0.000 1.198 101 C CA -0.632 58.349 59.018 -0.061 0.000 1.665 101 C CB 1.292 28.978 27.740 -0.090 0.000 2.258 101 C HN 0.646 nan 8.230 nan 0.000 0.493 102 I N 0.382 120.813 120.570 -0.233 0.000 2.569 102 I HA 0.973 5.144 4.170 0.003 0.000 0.296 102 I C -0.293 175.685 176.117 -0.232 0.000 1.028 102 I CA -0.592 60.606 61.300 -0.171 0.000 1.082 102 I CB 1.574 39.523 38.000 -0.084 0.000 1.264 102 I HN 0.800 nan 8.210 nan 0.000 0.429 103 A N 5.161 127.930 122.820 -0.084 0.000 2.539 103 A HA 0.996 5.318 4.320 0.003 0.000 0.296 103 A C -0.842 176.802 177.584 0.100 0.000 1.073 103 A CA -0.925 51.132 52.037 0.032 0.000 0.700 103 A CB 1.624 20.747 19.000 0.204 0.000 1.296 103 A HN 0.960 nan 8.150 nan 0.000 0.405 104 R N 0.623 121.037 120.500 -0.143 0.000 2.799 104 R HA 0.813 5.155 4.340 0.003 0.000 0.270 104 R C -1.550 174.207 176.300 -0.905 0.000 1.010 104 R CA -0.957 54.844 56.100 -0.497 0.000 0.916 104 R CB 1.565 31.720 30.300 -0.242 0.000 1.228 104 R HN 0.524 nan 8.270 nan 0.000 0.469 105 N N 0.590 118.517 118.700 -1.289 0.000 2.425 105 N HA 0.237 4.978 4.740 0.003 0.000 0.289 105 N C -2.115 172.986 175.510 -0.681 0.000 1.074 105 N CA -0.589 51.856 53.050 -1.007 0.000 0.905 105 N CB 2.197 39.899 38.487 -1.309 0.000 1.586 105 N HN 0.720 nan 8.380 nan 0.000 0.490 106 D N 2.555 122.741 120.400 -0.356 0.000 2.280 106 D HA 0.448 5.089 4.640 0.003 0.000 0.236 106 D C -0.110 176.101 176.300 -0.148 0.000 1.082 106 D CA -0.050 53.813 54.000 -0.228 0.000 0.834 106 D CB 1.491 42.215 40.800 -0.126 0.000 1.100 106 D HN 0.398 nan 8.370 nan 0.000 0.486 107 I N 2.452 122.915 120.570 -0.178 0.000 2.378 107 I HA 0.352 4.524 4.170 0.003 0.000 0.291 107 I C 0.239 176.454 176.117 0.163 0.000 0.992 107 I CA -0.466 60.830 61.300 -0.007 0.000 1.154 107 I CB 1.526 39.449 38.000 -0.127 0.000 1.315 107 I HN 0.369 nan 8.210 nan 0.000 0.448 108 T N 3.292 118.049 114.554 0.338 0.000 2.907 108 T HA 0.714 5.066 4.350 0.003 0.000 0.290 108 T C -0.575 174.466 174.700 0.568 0.000 1.066 108 T CA -0.921 61.410 62.100 0.386 0.000 1.012 108 T CB 2.407 71.413 68.868 0.228 0.000 1.184 108 T HN 0.525 nan 8.240 nan 0.000 0.522 109 M N 1.941 121.819 119.600 0.463 0.000 2.386 109 M HA 0.466 4.948 4.480 0.003 0.000 0.293 109 M C -1.914 174.513 176.300 0.212 0.000 1.120 109 M CA -0.464 55.006 55.300 0.284 0.000 0.909 109 M CB 2.164 34.862 32.600 0.164 0.000 1.661 109 M HN 1.034 nan 8.290 nan 0.000 0.452 110 E N 3.904 124.231 120.200 0.211 0.000 2.281 110 E HA 0.668 5.020 4.350 0.003 0.000 0.266 110 E C 0.017 176.676 176.600 0.098 0.000 0.893 110 E CA -0.427 56.052 56.400 0.132 0.000 0.798 110 E CB 1.461 31.215 29.700 0.091 0.000 1.245 110 E HN 0.965 nan 8.360 nan 0.000 0.410 111 G N 4.234 113.053 108.800 0.032 0.000 2.514 111 G HA2 -0.347 3.615 3.960 0.003 0.000 0.265 111 G HA3 -0.347 3.615 3.960 0.003 0.000 0.265 111 G C 0.183 175.041 174.900 -0.069 0.000 1.150 111 G CA 0.352 45.453 45.100 0.001 0.000 0.959 111 G HN 0.872 nan 8.290 nan 0.000 0.556 112 D N 0.736 121.089 120.400 -0.079 0.000 2.463 112 D HA 0.342 4.984 4.640 0.003 0.000 0.224 112 D C 0.468 176.632 176.300 -0.226 0.000 1.174 112 D CA 0.788 54.697 54.000 -0.150 0.000 0.829 112 D CB -0.047 40.712 40.800 -0.068 0.000 0.993 112 D HN 0.463 nan 8.370 nan 0.000 0.497 113 T N 0.542 114.950 114.554 -0.244 0.000 2.824 113 T HA 0.411 4.763 4.350 0.003 0.000 0.282 113 T C -0.563 173.885 174.700 -0.421 0.000 0.993 113 T CA -0.542 61.369 62.100 -0.315 0.000 0.967 113 T CB 0.982 69.661 68.868 -0.314 0.000 0.960 113 T HN -0.106 nan 8.240 nan 0.000 0.441 114 F N 2.362 122.209 119.950 -0.171 0.000 2.404 114 F HA 0.456 4.985 4.527 0.003 0.000 0.345 114 F C -0.082 175.582 175.800 -0.226 0.000 1.110 114 F CA -0.828 57.133 58.000 -0.066 0.000 1.130 114 F CB 0.546 39.577 39.000 0.051 0.000 1.129 114 F HN 0.498 nan 8.300 nan 0.000 0.500 115 Y N 2.415 122.890 120.300 0.292 0.000 2.331 115 Y HA 0.344 4.895 4.550 0.003 0.000 0.338 115 Y C 0.148 176.153 175.900 0.174 0.000 0.992 115 Y CA -0.783 57.432 58.100 0.192 0.000 1.121 115 Y CB 0.988 39.525 38.460 0.129 0.000 1.184 115 Y HN 0.466 nan 8.280 nan 0.000 0.469 116 N N 3.805 122.655 118.700 0.251 0.000 2.443 116 N HA 0.161 4.903 4.740 0.003 0.000 0.269 116 N C -1.059 174.525 175.510 0.123 0.000 0.985 116 N CA -0.717 52.428 53.050 0.158 0.000 0.921 116 N CB 2.022 40.607 38.487 0.163 0.000 1.195 116 N HN 0.524 nan 8.380 nan 0.000 0.492 117 K N 3.048 123.476 120.400 0.047 0.000 2.300 117 K HA 0.296 4.618 4.320 0.003 0.000 0.264 117 K C -1.063 175.506 176.600 -0.051 0.000 1.083 117 K CA -0.393 55.906 56.287 0.020 0.000 0.958 117 K CB 0.507 33.010 32.500 0.005 0.000 1.318 117 K HN 0.230 nan 8.250 nan 0.000 0.448 118 V N 4.909 124.819 119.914 -0.006 0.000 2.435 118 V HA 0.488 4.610 4.120 0.003 0.000 0.290 118 V C -0.111 175.980 176.094 -0.005 0.000 1.030 118 V CA -0.940 61.333 62.300 -0.045 0.000 0.881 118 V CB 1.531 33.374 31.823 0.033 0.000 0.983 118 V HN 0.629 nan 8.190 nan 0.000 0.445 119 R N 3.260 123.745 120.500 -0.026 0.000 2.599 119 R HA 0.591 4.933 4.340 0.003 0.000 0.295 119 R C -1.510 174.847 176.300 0.094 0.000 0.963 119 R CA -0.586 55.529 56.100 0.026 0.000 0.883 119 R CB 2.192 32.531 30.300 0.064 0.000 1.171 119 R HN 0.650 nan 8.270 nan 0.000 0.450 120 F N 2.882 122.736 119.950 -0.159 0.000 2.562 120 F HA 0.413 4.942 4.527 0.003 0.000 0.319 120 F C -0.768 174.839 175.800 -0.321 0.000 1.154 120 F CA -0.420 57.533 58.000 -0.079 0.000 0.931 120 F CB 1.224 40.257 39.000 0.054 0.000 1.198 120 F HN 0.408 nan 8.300 nan 0.000 0.444 121 H N 3.421 122.407 119.070 -0.140 0.000 2.679 121 H HA 0.676 5.233 4.556 0.003 0.000 0.360 121 H C -0.472 174.808 175.328 -0.081 0.000 1.105 121 H CA -1.039 54.990 56.048 -0.031 0.000 1.196 121 H CB 2.101 31.828 29.762 -0.058 0.000 1.636 121 H HN 0.840 nan 8.280 nan 0.000 0.531 122 G N 1.153 110.067 108.800 0.191 0.000 2.682 122 G HA2 0.541 4.503 3.960 0.003 0.000 0.300 122 G HA3 0.541 4.503 3.960 0.003 0.000 0.300 122 G C -0.807 174.199 174.900 0.177 0.000 1.391 122 G CA -0.586 44.644 45.100 0.218 0.000 0.990 122 G HN 0.502 nan 8.290 nan 0.000 0.501 123 V N -0.836 119.103 119.914 0.042 0.000 3.130 123 V HA 0.753 4.875 4.120 0.003 0.000 0.310 123 V C 0.246 176.245 176.094 -0.159 0.000 1.158 123 V CA -1.132 61.165 62.300 -0.005 0.000 1.029 123 V CB 1.846 33.659 31.823 -0.016 0.000 1.057 123 V HN 0.808 nan 8.190 nan 0.000 0.436 124 N N -0.674 117.984 118.700 -0.069 0.000 2.776 124 N HA -0.184 4.558 4.740 0.003 0.000 0.250 124 N C -0.689 174.734 175.510 -0.145 0.000 1.112 124 N CA 1.084 54.079 53.050 -0.093 0.000 0.733 124 N CB -1.660 36.760 38.487 -0.111 0.000 1.097 124 N HN 0.753 nan 8.380 nan 0.000 0.558 125 F N 1.385 121.351 119.950 0.027 0.000 2.506 125 F HA 0.247 4.777 4.527 0.005 0.000 0.371 125 F C -1.334 174.477 175.800 0.018 0.000 1.078 125 F CA -1.653 56.355 58.000 0.013 0.000 1.195 125 F CB 0.253 39.236 39.000 -0.029 0.000 1.099 125 F HN -0.124 nan 8.300 nan 0.000 0.548 126 P HA 0.054 nan 4.420 nan 0.000 0.268 126 P C 0.223 177.582 177.300 0.097 0.000 1.204 126 P CA 0.071 63.236 63.100 0.109 0.000 0.768 126 P CB 0.932 32.681 31.700 0.083 0.000 0.842 127 A N 3.801 126.666 122.820 0.075 0.000 1.948 127 A HA -0.221 4.101 4.320 0.003 0.000 0.220 127 A C 1.456 179.057 177.584 0.028 0.000 1.177 127 A CA 1.726 53.799 52.037 0.060 0.000 0.636 127 A CB -0.804 18.228 19.000 0.053 0.000 0.815 127 A HN 0.568 nan 8.150 nan 0.000 0.449 128 N N -0.262 118.449 118.700 0.019 0.000 2.235 128 N HA 0.136 4.878 4.740 0.003 0.000 0.209 128 N C 0.673 176.165 175.510 -0.029 0.000 1.122 128 N CA 0.652 53.699 53.050 -0.006 0.000 0.845 128 N CB 0.399 38.885 38.487 -0.002 0.000 1.004 128 N HN 0.412 nan 8.380 nan 0.000 0.499 129 G N 1.617 110.401 108.800 -0.026 0.000 2.562 129 G HA2 0.189 4.150 3.960 0.003 0.000 0.275 129 G HA3 0.189 4.150 3.960 0.003 0.000 0.275 129 G C -1.245 173.548 174.900 -0.178 0.000 1.196 129 G CA -0.851 44.201 45.100 -0.081 0.000 0.908 129 G HN -0.066 nan 8.290 nan 0.000 0.524 130 P HA -0.081 nan 4.420 nan 0.000 0.222 130 P C 1.759 178.847 177.300 -0.354 0.000 1.147 130 P CA 0.518 63.391 63.100 -0.379 0.000 0.790 130 P CB 0.193 31.546 31.700 -0.579 0.000 0.780 131 V N -0.153 119.539 119.914 -0.370 0.000 2.302 131 V HA -0.156 3.966 4.120 0.003 0.000 0.243 131 V C 2.615 178.558 176.094 -0.253 0.000 1.036 131 V CA 1.607 63.676 62.300 -0.385 0.000 1.020 131 V CB -1.034 30.375 31.823 -0.689 0.000 0.657 131 V HN 0.012 nan 8.190 nan 0.000 0.453 132 M N -0.464 119.038 119.600 -0.164 0.000 2.319 132 M HA -0.030 4.452 4.480 0.003 0.000 0.265 132 M C 1.923 178.175 176.300 -0.079 0.000 1.068 132 M CA 1.226 56.485 55.300 -0.069 0.000 1.118 132 M CB -1.010 31.598 32.600 0.013 0.000 1.395 132 M HN 0.322 nan 8.290 nan 0.000 0.435 133 Q N 0.760 120.498 119.800 -0.104 0.000 2.403 133 Q HA 0.083 4.424 4.340 0.003 0.000 0.203 133 Q C -0.056 175.871 176.000 -0.122 0.000 0.932 133 Q CA 0.072 55.816 55.803 -0.097 0.000 0.945 133 Q CB 0.072 28.757 28.738 -0.088 0.000 1.045 133 Q HN 0.474 nan 8.270 nan 0.000 0.511 134 K N 0.961 121.263 120.400 -0.162 0.000 3.257 134 K HA -0.160 4.162 4.320 0.003 0.000 0.270 134 K C 0.103 176.602 176.600 -0.169 0.000 0.984 134 K CA 0.295 56.467 56.287 -0.192 0.000 0.739 134 K CB -0.626 31.761 32.500 -0.189 0.000 1.351 134 K HN 0.008 nan 8.250 nan 0.000 0.463 135 K N 0.359 120.648 120.400 -0.184 0.000 2.440 135 K HA 0.031 4.353 4.320 0.003 0.000 0.206 135 K C 0.687 177.182 176.600 -0.176 0.000 1.025 135 K CA 0.374 56.565 56.287 -0.160 0.000 1.135 135 K CB 0.813 33.221 32.500 -0.153 0.000 0.856 135 K HN 0.559 nan 8.250 nan 0.000 0.502 136 T N -2.270 112.162 114.554 -0.204 0.000 2.909 136 T HA 0.463 4.815 4.350 0.003 0.000 0.286 136 T C 1.281 175.886 174.700 -0.159 0.000 1.002 136 T CA -0.644 61.334 62.100 -0.203 0.000 1.074 136 T CB 1.330 70.044 68.868 -0.256 0.000 0.984 136 T HN -0.037 nan 8.240 nan 0.000 0.495 137 L N 0.845 121.988 121.223 -0.134 0.000 2.433 137 L HA 0.431 4.773 4.340 0.003 0.000 0.200 137 L C 0.817 177.659 176.870 -0.047 0.000 1.059 137 L CA 0.006 54.804 54.840 -0.070 0.000 0.835 137 L CB -0.018 42.010 42.059 -0.051 0.000 1.076 137 L HN 0.859 nan 8.230 nan 0.000 0.481 138 K N -1.808 118.544 120.400 -0.079 0.000 2.685 138 K HA 0.194 4.516 4.320 0.003 0.000 0.290 138 K C -2.119 174.455 176.600 -0.043 0.000 1.018 138 K CA -0.822 55.455 56.287 -0.018 0.000 0.860 138 K CB 0.323 32.873 32.500 0.083 0.000 1.498 138 K HN -0.199 nan 8.250 nan 0.000 0.390 139 W N 2.203 123.575 121.300 0.119 0.000 2.287 139 W HA 0.220 4.882 4.660 0.002 0.000 0.313 139 W C 0.329 176.897 176.519 0.082 0.000 1.267 139 W CA -0.190 57.225 57.345 0.117 0.000 1.201 139 W CB 0.819 30.349 29.460 0.118 0.000 1.196 139 W HN 0.303 nan 8.180 nan 0.000 0.536 140 E N 3.668 124.072 120.200 0.340 0.000 2.390 140 E HA 0.131 4.483 4.350 0.003 0.000 0.261 140 E C -2.014 174.652 176.600 0.110 0.000 1.076 140 E CA -1.666 54.861 56.400 0.212 0.000 0.905 140 E CB -0.131 29.696 29.700 0.211 0.000 0.984 140 E HN 0.019 nan 8.360 nan 0.000 0.427 141 P HA 0.057 nan 4.420 nan 0.000 0.266 141 P C -0.724 176.532 177.300 -0.075 0.000 1.195 141 P CA 0.353 63.404 63.100 -0.082 0.000 0.768 141 P CB 0.700 32.377 31.700 -0.037 0.000 0.838 142 S N 0.263 115.871 115.700 -0.153 0.000 2.705 142 S HA 0.691 5.163 4.470 0.003 0.000 0.280 142 S C -1.085 173.523 174.600 0.013 0.000 1.174 142 S CA -0.558 57.616 58.200 -0.044 0.000 0.823 142 S CB 1.733 64.932 63.200 -0.001 0.000 1.162 142 S HN 0.339 nan 8.310 nan 0.000 0.487 143 T N 1.636 116.215 114.554 0.041 0.000 2.949 143 T HA 0.377 4.729 4.350 0.003 0.000 0.300 143 T C -0.998 173.704 174.700 0.004 0.000 0.988 143 T CA -0.523 61.603 62.100 0.044 0.000 0.993 143 T CB 1.471 70.372 68.868 0.055 0.000 0.984 143 T HN 0.568 nan 8.240 nan 0.000 0.442 144 E N 2.836 123.019 120.200 -0.028 0.000 2.283 144 E HA 0.247 4.598 4.350 0.003 0.000 0.278 144 E C -0.569 175.941 176.600 -0.150 0.000 1.027 144 E CA -0.669 55.682 56.400 -0.082 0.000 0.843 144 E CB 0.638 30.271 29.700 -0.112 0.000 1.062 144 E HN 0.385 nan 8.360 nan 0.000 0.401 145 K N 4.711 125.034 120.400 -0.128 0.000 2.234 145 K HA 0.315 4.637 4.320 0.003 0.000 0.277 145 K C -0.373 176.118 176.600 -0.181 0.000 1.038 145 K CA -0.573 55.580 56.287 -0.224 0.000 0.888 145 K CB 1.145 33.597 32.500 -0.081 0.000 1.091 145 K HN 0.429 nan 8.250 nan 0.000 0.467 146 M N 4.240 123.563 119.600 -0.462 0.000 2.268 146 M HA 0.359 4.840 4.480 0.003 0.000 0.344 146 M C -0.621 175.542 176.300 -0.227 0.000 1.106 146 M CA -0.648 54.412 55.300 -0.400 0.000 1.010 146 M CB 0.535 32.641 32.600 -0.823 0.000 1.649 146 M HN 0.632 nan 8.290 nan 0.000 0.443 147 Y N -0.407 119.767 120.300 -0.210 0.000 2.656 147 Y HA 0.715 5.266 4.550 0.002 0.000 0.334 147 Y C -1.408 174.463 175.900 -0.048 0.000 1.179 147 Y CA -1.508 56.555 58.100 -0.061 0.000 1.050 147 Y CB 0.675 39.193 38.460 0.097 0.000 1.308 147 Y HN 0.222 nan 8.280 nan 0.000 0.456 148 V N 3.021 122.919 119.914 -0.028 0.000 2.461 148 V HA 0.504 4.626 4.120 0.003 0.000 0.275 148 V C -0.202 175.829 176.094 -0.105 0.000 1.047 148 V CA -0.388 61.835 62.300 -0.128 0.000 0.955 148 V CB 1.062 32.853 31.823 -0.053 0.000 0.988 148 V HN 0.769 nan 8.190 nan 0.000 0.471 149 R N 3.574 123.953 120.500 -0.202 0.000 2.532 149 R HA 0.322 4.663 4.340 0.003 0.000 0.297 149 R C -0.452 175.802 176.300 -0.076 0.000 0.984 149 R CA -0.549 55.487 56.100 -0.107 0.000 0.884 149 R CB 0.956 31.146 30.300 -0.182 0.000 1.182 149 R HN 0.751 nan 8.270 nan 0.000 0.442 150 D N 3.382 123.765 120.400 -0.028 0.000 2.704 150 D HA -0.187 4.454 4.640 0.003 0.000 0.232 150 D C 0.739 177.020 176.300 -0.032 0.000 1.183 150 D CA 2.266 56.252 54.000 -0.023 0.000 0.647 150 D CB -0.896 39.891 40.800 -0.021 0.000 1.013 150 D HN 1.038 nan 8.370 nan 0.000 0.415 151 G N -1.685 107.095 108.800 -0.034 0.000 2.168 151 G HA2 -0.246 3.716 3.960 0.003 0.000 0.263 151 G HA3 -0.246 3.716 3.960 0.003 0.000 0.263 151 G C 0.315 175.182 174.900 -0.054 0.000 0.977 151 G CA 0.379 45.459 45.100 -0.034 0.000 0.659 151 G HN 0.870 nan 8.290 nan 0.000 0.533 152 V N 0.835 120.699 119.914 -0.084 0.000 2.638 152 V HA 0.602 4.724 4.120 0.003 0.000 0.306 152 V C 0.353 176.336 176.094 -0.184 0.000 1.052 152 V CA -1.020 61.215 62.300 -0.108 0.000 0.885 152 V CB 1.817 33.603 31.823 -0.061 0.000 0.999 152 V HN 0.455 nan 8.190 nan 0.000 0.424 153 L N 5.167 126.232 121.223 -0.263 0.000 2.615 153 L HA 0.272 4.614 4.340 0.003 0.000 0.271 153 L C 0.279 177.082 176.870 -0.112 0.000 1.183 153 L CA 1.407 56.070 54.840 -0.295 0.000 0.933 153 L CB 0.192 41.901 42.059 -0.584 0.000 1.199 153 L HN 0.820 nan 8.230 nan 0.000 0.487 154 T N 4.462 118.866 114.554 -0.250 0.000 2.824 154 T HA 0.661 5.012 4.350 0.003 0.000 0.282 154 T C 0.105 174.691 174.700 -0.189 0.000 0.993 154 T CA -0.255 61.681 62.100 -0.273 0.000 0.967 154 T CB 1.458 70.006 68.868 -0.534 0.000 0.960 154 T HN 0.828 nan 8.240 nan 0.000 0.441 155 G N 1.900 110.696 108.800 -0.006 0.000 2.335 155 G HA2 0.556 4.518 3.960 0.003 0.000 0.314 155 G HA3 0.556 4.518 3.960 0.003 0.000 0.314 155 G C -1.146 173.740 174.900 -0.025 0.000 1.129 155 G CA -0.512 44.606 45.100 0.031 0.000 0.912 155 G HN 0.529 nan 8.290 nan 0.000 0.443 156 D N 1.173 121.597 120.400 0.040 0.000 2.278 156 D HA 0.600 5.242 4.640 0.003 0.000 0.245 156 D C -0.596 175.699 176.300 -0.008 0.000 1.052 156 D CA -0.023 54.004 54.000 0.044 0.000 0.834 156 D CB 2.365 43.266 40.800 0.169 0.000 1.194 156 D HN 0.342 nan 8.370 nan 0.000 0.481 157 I N 0.905 121.448 120.570 -0.044 0.000 2.722 157 I HA 0.278 4.449 4.170 0.003 0.000 0.292 157 I C -1.037 175.044 176.117 -0.059 0.000 1.267 157 I CA -0.528 60.740 61.300 -0.053 0.000 1.036 157 I CB 1.964 39.917 38.000 -0.078 0.000 1.281 157 I HN 0.309 nan 8.210 nan 0.000 0.423 158 T N 5.119 119.653 114.554 -0.034 0.000 2.743 158 T HA 0.615 4.966 4.350 0.003 0.000 0.292 158 T C -0.314 174.388 174.700 0.002 0.000 0.972 158 T CA -0.674 61.409 62.100 -0.028 0.000 0.967 158 T CB 0.866 69.726 68.868 -0.014 0.000 0.926 158 T HN 0.476 nan 8.240 nan 0.000 0.459 159 M N 2.356 121.966 119.600 0.018 0.000 2.654 159 M HA 0.763 5.245 4.480 0.003 0.000 0.310 159 M C -0.217 176.236 176.300 0.255 0.000 1.211 159 M CA -1.031 54.346 55.300 0.128 0.000 0.947 159 M CB 2.191 34.822 32.600 0.052 0.000 1.647 159 M HN 0.824 nan 8.290 nan 0.000 0.481 160 A N 1.836 124.889 122.820 0.388 0.000 2.427 160 A HA 0.732 5.054 4.320 0.003 0.000 0.298 160 A C -1.321 176.506 177.584 0.404 0.000 1.036 160 A CA -0.677 51.578 52.037 0.364 0.000 0.701 160 A CB 1.033 20.194 19.000 0.269 0.000 1.250 160 A HN 0.813 nan 8.150 nan 0.000 0.412 161 L N 2.386 123.715 121.223 0.177 0.000 2.305 161 L HA 0.320 4.661 4.340 0.003 0.000 0.281 161 L C -0.085 176.799 176.870 0.023 0.000 1.085 161 L CA -0.721 54.072 54.840 -0.077 0.000 0.813 161 L CB 1.234 43.145 42.059 -0.247 0.000 1.157 161 L HN 0.732 nan 8.230 nan 0.000 0.436 162 L N 5.111 126.291 121.223 -0.073 0.000 2.367 162 L HA 0.327 4.669 4.340 0.003 0.000 0.275 162 L C -0.437 176.304 176.870 -0.215 0.000 1.129 162 L CA 0.537 55.203 54.840 -0.291 0.000 0.839 162 L CB 0.413 42.366 42.059 -0.177 0.000 1.133 162 L HN 0.380 nan 8.230 nan 0.000 0.453 163 L N 3.769 124.850 121.223 -0.238 0.000 2.332 163 L HA 0.473 4.815 4.340 0.003 0.000 0.269 163 L C 0.259 177.049 176.870 -0.134 0.000 1.016 163 L CA -0.999 53.743 54.840 -0.164 0.000 0.809 163 L CB 1.179 43.153 42.059 -0.142 0.000 1.280 163 L HN 0.573 nan 8.230 nan 0.000 0.447 164 E N 0.758 120.894 120.200 -0.107 0.000 2.415 164 E HA 0.215 4.567 4.350 0.003 0.000 0.263 164 E C 0.711 177.271 176.600 -0.067 0.000 0.995 164 E CA 0.736 57.090 56.400 -0.076 0.000 0.915 164 E CB 0.449 30.110 29.700 -0.066 0.000 0.951 164 E HN 0.872 nan 8.360 nan 0.000 0.449 165 G N 3.685 112.455 108.800 -0.049 0.000 2.176 165 G HA2 -0.338 3.624 3.960 0.003 0.000 0.232 165 G HA3 -0.338 3.624 3.960 0.003 0.000 0.232 165 G C 0.560 175.439 174.900 -0.034 0.000 0.986 165 G CA -0.029 45.050 45.100 -0.036 0.000 0.643 165 G HN 0.641 nan 8.290 nan 0.000 0.522 166 N N -1.661 117.004 118.700 -0.059 0.000 2.965 166 N HA -0.187 4.555 4.740 0.003 0.000 0.232 166 N C 0.945 176.412 175.510 -0.071 0.000 0.913 166 N CA 1.764 54.776 53.050 -0.063 0.000 0.981 166 N CB -1.481 37.003 38.487 -0.006 0.000 1.077 166 N HN 1.928 nan 8.380 nan 0.000 0.589 167 A N 0.063 122.845 122.820 -0.063 0.000 2.327 167 A HA 0.481 4.803 4.320 0.003 0.000 0.255 167 A C 0.132 177.645 177.584 -0.118 0.000 1.099 167 A CA 0.340 52.373 52.037 -0.007 0.000 0.801 167 A CB 0.255 19.267 19.000 0.020 0.000 1.062 167 A HN 0.357 nan 8.150 nan 0.000 0.496 168 H N -1.818 117.305 119.070 0.088 0.000 2.621 168 H HA 0.547 5.104 4.556 0.002 0.000 0.360 168 H C -1.606 173.847 175.328 0.207 0.000 1.163 168 H CA 0.125 56.246 56.048 0.122 0.000 1.194 168 H CB 1.551 31.371 29.762 0.098 0.000 1.649 168 H HN 0.594 nan 8.280 nan 0.000 0.532 169 Y N 2.028 122.428 120.300 0.167 0.000 2.349 169 Y HA 0.289 4.840 4.550 0.001 0.000 0.324 169 Y C -0.621 175.415 175.900 0.227 0.000 1.005 169 Y CA -1.032 57.163 58.100 0.157 0.000 1.240 169 Y CB 0.670 39.183 38.460 0.089 0.000 1.117 169 Y HN 0.560 nan 8.280 nan 0.000 0.463 170 R N 5.312 125.778 120.500 -0.057 0.000 2.390 170 R HA 0.572 4.913 4.340 0.003 0.000 0.291 170 R C -1.425 174.757 176.300 -0.197 0.000 1.070 170 R CA -0.084 55.983 56.100 -0.053 0.000 1.014 170 R CB 0.479 30.775 30.300 -0.007 0.000 1.007 170 R HN 0.803 nan 8.270 nan 0.000 0.466 171 C N 4.360 123.575 119.300 -0.142 0.000 2.482 171 C HA 0.449 4.911 4.460 0.003 0.000 0.317 171 C C -1.427 173.428 174.990 -0.224 0.000 1.197 171 C CA -0.705 58.096 59.018 -0.363 0.000 1.432 171 C CB 1.175 28.632 27.740 -0.472 0.000 2.062 171 C HN 0.802 nan 8.230 nan 0.000 0.471 172 D N 3.306 123.562 120.400 -0.239 0.000 2.303 172 D HA 0.423 5.065 4.640 0.003 0.000 0.236 172 D C -0.583 175.609 176.300 -0.181 0.000 1.068 172 D CA 0.476 54.381 54.000 -0.159 0.000 0.830 172 D CB 2.008 42.743 40.800 -0.109 0.000 1.109 172 D HN 0.558 nan 8.370 nan 0.000 0.496 173 S N 2.432 118.035 115.700 -0.161 0.000 2.500 173 S HA 0.591 5.062 4.470 0.003 0.000 0.301 173 S C -0.628 173.891 174.600 -0.135 0.000 1.092 173 S CA -0.874 57.223 58.200 -0.172 0.000 1.030 173 S CB 1.273 64.341 63.200 -0.221 0.000 1.031 173 S HN 0.435 nan 8.310 nan 0.000 0.483 174 R N 2.700 123.121 120.500 -0.132 0.000 2.513 174 R HA 0.584 4.926 4.340 0.003 0.000 0.301 174 R C -1.387 174.813 176.300 -0.167 0.000 0.968 174 R CA -0.321 55.706 56.100 -0.121 0.000 0.872 174 R CB 1.431 31.680 30.300 -0.084 0.000 1.177 174 R HN 0.623 nan 8.270 nan 0.000 0.444 175 T N 3.059 117.477 114.554 -0.226 0.000 2.807 175 T HA 0.323 4.675 4.350 0.003 0.000 0.279 175 T C -0.491 173.981 174.700 -0.380 0.000 0.993 175 T CA -0.685 61.194 62.100 -0.369 0.000 0.970 175 T CB 1.619 70.105 68.868 -0.636 0.000 0.950 175 T HN 0.674 nan 8.240 nan 0.000 0.441 176 T N 0.854 115.227 114.554 -0.302 0.000 2.824 176 T HA 0.682 5.034 4.350 0.003 0.000 0.280 176 T C -1.046 173.539 174.700 -0.193 0.000 0.995 176 T CA -0.740 61.241 62.100 -0.199 0.000 1.009 176 T CB 0.481 69.299 68.868 -0.084 0.000 0.955 176 T HN 0.468 nan 8.240 nan 0.000 0.452 177 Y N 0.923 121.303 120.300 0.134 0.000 2.393 177 Y HA 0.634 5.186 4.550 0.003 0.000 0.341 177 Y C 0.407 176.447 175.900 0.234 0.000 0.988 177 Y CA -1.129 57.156 58.100 0.308 0.000 1.078 177 Y CB 2.245 40.927 38.460 0.370 0.000 1.203 177 Y HN 0.549 nan 8.280 nan 0.000 0.453 178 K N 1.991 122.694 120.400 0.505 0.000 2.601 178 K HA 0.696 5.018 4.320 0.003 0.000 0.249 178 K C -1.050 175.759 176.600 0.348 0.000 0.966 178 K CA -0.797 55.704 56.287 0.357 0.000 0.827 178 K CB 2.175 34.793 32.500 0.196 0.000 1.178 178 K HN 0.754 nan 8.250 nan 0.000 0.437 179 A N 2.582 125.556 122.820 0.256 0.000 2.407 179 A HA 0.134 4.455 4.320 0.003 0.000 0.248 179 A C 0.809 178.405 177.584 0.020 0.000 1.082 179 A CA -0.076 51.973 52.037 0.020 0.000 0.785 179 A CB 0.356 19.179 19.000 -0.295 0.000 1.020 179 A HN 0.825 nan 8.150 nan 0.000 0.489 180 K N 0.778 121.165 120.400 -0.021 0.000 2.057 180 K HA -0.099 4.223 4.320 0.003 0.000 0.206 180 K C 0.837 177.418 176.600 -0.032 0.000 1.050 180 K CA 1.243 57.516 56.287 -0.022 0.000 0.935 180 K CB -0.003 32.473 32.500 -0.040 0.000 0.715 180 K HN 0.870 nan 8.250 nan 0.000 0.439 181 E N 2.228 122.391 120.200 -0.060 0.000 2.313 181 E HA 0.040 4.392 4.350 0.003 0.000 0.276 181 E C -0.847 175.727 176.600 -0.044 0.000 1.031 181 E CA -0.310 56.059 56.400 -0.052 0.000 0.857 181 E CB 0.755 30.414 29.700 -0.068 0.000 1.040 181 E HN -0.050 nan 8.360 nan 0.000 0.408 182 K N 2.067 122.452 120.400 -0.025 0.000 2.414 182 K HA 0.132 4.454 4.320 0.003 0.000 0.272 182 K C 0.630 177.217 176.600 -0.021 0.000 0.993 182 K CA 0.869 57.148 56.287 -0.014 0.000 0.964 182 K CB 0.523 33.018 32.500 -0.008 0.000 0.925 182 K HN 0.883 nan 8.250 nan 0.000 0.487 183 G N 0.630 109.424 108.800 -0.010 0.000 2.143 183 G HA2 -0.233 3.729 3.960 0.003 0.000 0.248 183 G HA3 -0.233 3.729 3.960 0.003 0.000 0.248 183 G C 0.055 174.939 174.900 -0.026 0.000 0.991 183 G CA -0.014 45.079 45.100 -0.011 0.000 0.689 183 G HN 0.381 nan 8.290 nan 0.000 0.522 184 V N 0.961 120.846 119.914 -0.049 0.000 2.521 184 V HA 0.241 4.362 4.120 0.003 0.000 0.286 184 V C 1.185 177.280 176.094 0.002 0.000 1.034 184 V CA 0.034 62.268 62.300 -0.110 0.000 1.045 184 V CB 1.489 33.121 31.823 -0.318 0.000 0.974 184 V HN 0.453 nan 8.190 nan 0.000 0.480 185 K N 5.257 125.651 120.400 -0.011 0.000 2.416 185 K HA 0.249 4.571 4.320 0.003 0.000 0.283 185 K C -0.553 176.118 176.600 0.118 0.000 1.037 185 K CA -0.393 55.915 56.287 0.036 0.000 0.995 185 K CB 0.251 32.748 32.500 -0.005 0.000 0.938 185 K HN 0.575 nan 8.250 nan 0.000 0.475 186 L N 7.516 128.785 121.223 0.077 0.000 2.367 186 L HA 0.266 4.607 4.340 0.003 0.000 0.275 186 L C -1.551 175.301 176.870 -0.030 0.000 1.129 186 L CA -1.868 52.958 54.840 -0.024 0.000 0.839 186 L CB 0.617 42.623 42.059 -0.089 0.000 1.133 186 L HN 0.679 nan 8.230 nan 0.000 0.453 187 P HA 0.173 nan 4.420 nan 0.000 0.274 187 P C -0.124 177.217 177.300 0.068 0.000 1.256 187 P CA -0.388 62.717 63.100 0.008 0.000 0.795 187 P CB 0.711 32.437 31.700 0.043 0.000 1.038 188 G N -0.710 108.162 108.800 0.120 0.000 2.588 188 G HA2 0.217 4.179 3.960 0.003 0.000 0.281 188 G HA3 0.217 4.179 3.960 0.003 0.000 0.281 188 G C -1.044 174.020 174.900 0.274 0.000 1.236 188 G CA -0.659 44.543 45.100 0.170 0.000 0.969 188 G HN 0.530 nan 8.290 nan 0.000 0.504 189 Y N 2.220 122.600 120.300 0.133 0.000 2.805 189 Y HA 0.224 4.776 4.550 0.002 0.000 0.331 189 Y C 0.893 176.886 175.900 0.155 0.000 1.241 189 Y CA 0.570 58.735 58.100 0.108 0.000 1.546 189 Y CB 0.013 38.503 38.460 0.049 0.000 1.248 189 Y HN 0.713 nan 8.280 nan 0.000 0.559 190 H N 5.002 123.788 119.070 -0.472 0.000 2.933 190 H HA 0.560 5.118 4.556 0.003 0.000 0.310 190 H C -1.886 173.082 175.328 -0.601 0.000 1.351 190 H CA -1.283 54.521 56.048 -0.407 0.000 1.137 190 H CB 0.866 30.517 29.762 -0.186 0.000 1.853 190 H HN 0.668 nan 8.280 nan 0.000 0.539 191 L N 0.843 121.805 121.223 -0.435 0.000 2.333 191 L HA 0.605 4.947 4.340 0.003 0.000 0.269 191 L C -0.621 175.998 176.870 -0.419 0.000 1.010 191 L CA -1.388 53.138 54.840 -0.523 0.000 0.818 191 L CB 2.328 44.006 42.059 -0.635 0.000 1.306 191 L HN 0.321 nan 8.230 nan 0.000 0.430 192 V N 0.652 120.406 119.914 -0.267 0.000 2.447 192 V HA 0.271 4.392 4.120 0.003 0.000 0.292 192 V C -0.905 175.175 176.094 -0.023 0.000 1.021 192 V CA -0.815 61.397 62.300 -0.146 0.000 0.850 192 V CB 1.638 33.377 31.823 -0.139 0.000 1.005 192 V HN 0.596 nan 8.190 nan 0.000 0.426 193 D N 4.432 124.874 120.400 0.070 0.000 2.345 193 D HA 0.431 5.073 4.640 0.003 0.000 0.247 193 D C -0.067 176.266 176.300 0.056 0.000 1.108 193 D CA 0.414 54.461 54.000 0.079 0.000 0.894 193 D CB 0.725 41.560 40.800 0.058 0.000 1.203 193 D HN 0.827 nan 8.370 nan 0.000 0.430 194 H N -0.690 118.331 119.070 -0.081 0.000 3.037 194 H HA 0.517 5.075 4.556 0.003 0.000 0.355 194 H C -1.717 173.582 175.328 -0.049 0.000 1.263 194 H CA -0.906 55.082 56.048 -0.101 0.000 1.129 194 H CB 0.985 30.676 29.762 -0.119 0.000 1.861 194 H HN 0.413 nan 8.280 nan 0.000 0.546 195 C N 3.552 122.741 119.300 -0.185 0.000 2.609 195 C HA 0.709 5.170 4.460 0.003 0.000 0.313 195 C C -0.543 174.452 174.990 0.007 0.000 1.175 195 C CA -0.495 58.435 59.018 -0.147 0.000 1.434 195 C CB 0.201 27.949 27.740 0.012 0.000 2.005 195 C HN 0.734 nan 8.230 nan 0.000 0.471 196 I N 4.144 124.755 120.570 0.068 0.000 2.545 196 I HA 0.577 4.749 4.170 0.003 0.000 0.292 196 I C -0.796 175.466 176.117 0.242 0.000 1.040 196 I CA 0.041 61.445 61.300 0.174 0.000 1.068 196 I CB 1.423 39.557 38.000 0.222 0.000 1.251 196 I HN 0.785 nan 8.210 nan 0.000 0.424 197 E N 7.469 127.823 120.200 0.257 0.000 2.278 197 E HA 0.382 4.734 4.350 0.003 0.000 0.272 197 E C -1.376 175.371 176.600 0.246 0.000 0.890 197 E CA -0.686 55.870 56.400 0.259 0.000 0.770 197 E CB 1.932 31.794 29.700 0.271 0.000 1.212 197 E HN 0.558 nan 8.360 nan 0.000 0.415 198 I N 6.594 127.298 120.570 0.222 0.000 2.406 198 I HA 0.001 4.173 4.170 0.003 0.000 0.293 198 I C 1.344 177.547 176.117 0.143 0.000 1.101 198 I CA 0.114 61.526 61.300 0.186 0.000 1.334 198 I CB 0.525 38.649 38.000 0.207 0.000 1.421 198 I HN 0.654 nan 8.210 nan 0.000 0.513 199 L N 5.012 126.295 121.223 0.101 0.000 2.072 199 L HA -0.058 4.284 4.340 0.003 0.000 0.205 199 L C 0.959 177.826 176.870 -0.006 0.000 1.079 199 L CA 0.874 55.739 54.840 0.041 0.000 0.752 199 L CB -0.331 41.733 42.059 0.009 0.000 0.906 199 L HN 0.729 nan 8.230 nan 0.000 0.436 200 S N -1.452 114.232 115.700 -0.026 0.000 2.570 200 S HA 0.612 5.083 4.470 0.003 0.000 0.270 200 S C -1.053 173.479 174.600 -0.113 0.000 1.149 200 S CA -0.898 57.232 58.200 -0.116 0.000 0.837 200 S CB 2.060 65.174 63.200 -0.144 0.000 1.124 200 S HN 0.392 nan 8.310 nan 0.000 0.465 201 H N -1.551 117.354 119.070 -0.274 0.000 3.042 201 H HA 0.723 5.281 4.556 0.003 0.000 0.346 201 H C -1.482 173.603 175.328 -0.405 0.000 1.294 201 H CA -0.836 54.957 56.048 -0.424 0.000 1.141 201 H CB 0.399 29.707 29.762 -0.756 0.000 1.872 201 H HN 0.642 nan 8.280 nan 0.000 0.541 202 D N 0.301 120.537 120.400 -0.273 0.000 2.423 202 D HA 0.092 4.734 4.640 0.003 0.000 0.255 202 D C 1.194 177.383 176.300 -0.185 0.000 1.174 202 D CA -0.883 52.978 54.000 -0.230 0.000 1.008 202 D CB 1.079 41.786 40.800 -0.156 0.000 1.101 202 D HN 0.708 nan 8.370 nan 0.000 0.516 203 K N -0.776 119.542 120.400 -0.136 0.000 2.089 203 K HA -0.191 4.131 4.320 0.003 0.000 0.210 203 K C 0.106 176.680 176.600 -0.043 0.000 1.048 203 K CA 1.586 57.826 56.287 -0.079 0.000 0.926 203 K CB -0.047 32.419 32.500 -0.056 0.000 0.714 203 K HN 0.393 nan 8.250 nan 0.000 0.448 204 D N -0.911 119.466 120.400 -0.038 0.000 2.368 204 D HA 0.038 4.680 4.640 0.003 0.000 0.218 204 D C -0.517 175.844 176.300 0.101 0.000 1.112 204 D CA -0.125 53.896 54.000 0.034 0.000 0.834 204 D CB 0.145 40.944 40.800 -0.001 0.000 0.953 204 D HN 0.188 nan 8.370 nan 0.000 0.505 205 Y N 0.168 120.389 120.300 -0.131 0.000 4.324 205 Y HA -0.301 4.251 4.550 0.004 0.000 0.224 205 Y C 1.373 177.135 175.900 -0.230 0.000 1.113 205 Y CA 0.206 58.145 58.100 -0.267 0.000 1.887 205 Y CB -2.364 35.871 38.460 -0.375 0.000 1.602 205 Y HN 0.161 nan 8.280 nan 0.000 0.654 206 N N 0.500 119.177 118.700 -0.038 0.000 2.459 206 N HA -0.031 4.711 4.740 0.003 0.000 0.181 206 N C 0.326 175.799 175.510 -0.061 0.000 1.046 206 N CA 1.087 54.123 53.050 -0.023 0.000 0.904 206 N CB 0.149 38.627 38.487 -0.016 0.000 0.964 206 N HN 0.473 nan 8.380 nan 0.000 0.444 207 K N 0.325 120.650 120.400 -0.125 0.000 2.471 207 K HA 0.521 4.843 4.320 0.003 0.000 0.252 207 K C -1.393 175.075 176.600 -0.220 0.000 0.938 207 K CA -0.397 55.803 56.287 -0.145 0.000 0.796 207 K CB 3.075 35.509 32.500 -0.110 0.000 1.161 207 K HN -0.313 nan 8.250 nan 0.000 0.425 208 V N 2.720 122.489 119.914 -0.241 0.000 2.733 208 V HA 0.348 4.470 4.120 0.003 0.000 0.306 208 V C -1.027 174.970 176.094 -0.162 0.000 1.084 208 V CA -0.944 61.192 62.300 -0.273 0.000 0.905 208 V CB 2.058 33.527 31.823 -0.590 0.000 1.010 208 V HN 0.631 nan 8.190 nan 0.000 0.424 209 K N 4.031 124.373 120.400 -0.097 0.000 2.293 209 K HA 0.693 5.015 4.320 0.003 0.000 0.267 209 K C -1.560 175.050 176.600 0.017 0.000 1.010 209 K CA -0.565 55.695 56.287 -0.046 0.000 0.875 209 K CB 1.378 33.852 32.500 -0.044 0.000 1.106 209 K HN 0.515 nan 8.250 nan 0.000 0.450 210 L N 5.350 126.599 121.223 0.043 0.000 2.346 210 L HA 0.479 4.821 4.340 0.003 0.000 0.276 210 L C -1.695 175.279 176.870 0.174 0.000 1.006 210 L CA -0.633 54.280 54.840 0.122 0.000 0.817 210 L CB 1.276 43.413 42.059 0.129 0.000 1.272 210 L HN 0.663 nan 8.230 nan 0.000 0.421 211 Y N 3.589 123.929 120.300 0.066 0.000 2.477 211 Y HA 0.654 5.206 4.550 0.003 0.000 0.347 211 Y C -1.115 174.841 175.900 0.094 0.000 0.981 211 Y CA -0.610 57.520 58.100 0.051 0.000 1.033 211 Y CB 1.563 40.046 38.460 0.038 0.000 1.245 211 Y HN 0.755 nan 8.280 nan 0.000 0.455 212 E N 4.456 124.263 120.200 -0.655 0.000 2.314 212 E HA 0.268 4.619 4.350 0.003 0.000 0.272 212 E C -2.110 174.103 176.600 -0.646 0.000 0.884 212 E CA -0.802 55.291 56.400 -0.511 0.000 0.753 212 E CB 1.580 31.191 29.700 -0.147 0.000 1.213 212 E HN 0.917 nan 8.360 nan 0.000 0.432 213 H N 1.976 120.782 119.070 -0.440 0.000 2.609 213 H HA 0.713 5.271 4.556 0.003 0.000 0.344 213 H C -1.816 173.493 175.328 -0.032 0.000 1.040 213 H CA -0.687 55.241 56.048 -0.201 0.000 1.216 213 H CB 1.637 31.355 29.762 -0.073 0.000 1.529 213 H HN 0.537 nan 8.280 nan 0.000 0.519 214 A N 4.716 127.496 122.820 -0.067 0.000 2.393 214 A HA 0.585 4.907 4.320 0.003 0.000 0.306 214 A C -1.464 176.025 177.584 -0.158 0.000 1.050 214 A CA -0.558 51.410 52.037 -0.115 0.000 0.724 214 A CB 1.705 20.678 19.000 -0.045 0.000 1.248 214 A HN 0.398 nan 8.150 nan 0.000 0.424 215 V N 1.458 121.272 119.914 -0.167 0.000 2.569 215 V HA 0.673 4.795 4.120 0.003 0.000 0.301 215 V C 0.474 176.507 176.094 -0.102 0.000 1.044 215 V CA -0.447 61.778 62.300 -0.124 0.000 0.874 215 V CB 1.384 33.136 31.823 -0.118 0.000 1.002 215 V HN 1.363 nan 8.190 nan 0.000 0.424 216 A N 4.032 126.682 122.820 -0.283 0.000 2.340 216 A HA 0.846 5.167 4.320 0.003 0.000 0.268 216 A C -0.253 177.245 177.584 -0.142 0.000 1.100 216 A CA 0.151 51.936 52.037 -0.419 0.000 0.803 216 A CB 0.197 18.451 19.000 -1.244 0.000 1.043 216 A HN 1.477 nan 8.150 nan 0.000 0.488 217 H N -2.420 116.563 119.070 -0.146 0.000 2.981 217 H HA 0.532 5.090 4.556 0.003 0.000 0.327 217 H C -0.012 175.354 175.328 0.063 0.000 1.342 217 H CA -0.084 55.947 56.048 -0.028 0.000 1.123 217 H CB 0.676 30.441 29.762 0.005 0.000 1.851 217 H HN 0.187 nan 8.280 nan 0.000 0.531 218 S N 0.147 116.001 115.700 0.257 0.000 2.562 218 S HA 0.387 4.858 4.470 0.003 0.000 0.221 218 S C 1.026 175.766 174.600 0.233 0.000 0.975 218 S CA 0.459 58.804 58.200 0.241 0.000 0.918 218 S CB -0.548 62.840 63.200 0.313 0.000 0.772 218 S HN 1.151 nan 8.310 nan 0.000 0.531 219 G N 1.197 110.221 108.800 0.373 0.000 2.796 219 G HA2 -0.210 3.752 3.960 0.003 0.000 0.571 219 G HA3 -0.210 3.752 3.960 0.003 0.000 0.571 219 G C -0.550 174.475 174.900 0.209 0.000 1.370 219 G CA -0.884 44.412 45.100 0.327 0.000 0.856 219 G HN 0.314 nan 8.290 nan 0.000 0.538 220 L N 1.228 122.534 121.223 0.139 0.000 2.485 220 L HA 0.243 4.585 4.340 0.003 0.000 0.275 220 L C -0.644 176.265 176.870 0.065 0.000 1.207 220 L CA -0.685 54.203 54.840 0.079 0.000 0.855 220 L CB 0.824 42.914 42.059 0.053 0.000 1.114 220 L HN 0.550 nan 8.230 nan 0.000 0.485 221 P HA 0.126 nan 4.420 nan 0.000 0.258 221 P C -0.546 176.773 177.300 0.031 0.000 1.416 221 P CA -0.014 63.105 63.100 0.031 0.000 0.927 221 P CB 0.274 31.984 31.700 0.016 0.000 1.444 222 D N 0.747 121.179 120.400 0.053 0.000 2.895 222 D HA 0.085 4.727 4.640 0.003 0.000 0.258 222 D C 0.190 176.542 176.300 0.087 0.000 1.311 222 D CA -0.015 54.010 54.000 0.042 0.000 0.843 222 D CB 0.175 40.989 40.800 0.023 0.000 1.055 222 D HN 0.331 nan 8.370 nan 0.000 0.486 223 N N 0.000 118.737 118.700 0.062 0.000 1.763 223 N HA 0.000 4.742 4.740 0.003 0.000 0.220 223 N CA 0.000 53.065 53.050 0.025 0.000 0.885 223 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667