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 2z6x_1_H DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICI DATA SEQUENCE ATNDITLDGD CFIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALL LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HRIEIKSHDK DATA SEQUENCE DYNNVNLHEH AEAHSGL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.096 176.094 0.003 0.000 1.182 3 V CA 0.000 62.323 62.300 0.038 0.000 1.235 3 V CB 0.000 31.858 31.823 0.058 0.000 1.184 4 I N 1.602 122.186 120.570 0.024 0.000 2.365 4 I HA 0.531 4.701 4.170 0.000 0.000 0.291 4 I C 0.390 176.556 176.117 0.081 0.000 1.004 4 I CA -0.158 61.114 61.300 -0.046 0.000 1.311 4 I CB 1.059 38.963 38.000 -0.160 0.000 1.401 4 I HN 0.761 nan 8.210 nan 0.000 0.491 5 K N 6.934 127.353 120.400 0.033 0.000 2.095 5 K HA 0.348 4.668 4.320 0.000 0.000 0.252 5 K C -1.656 175.066 176.600 0.203 0.000 0.977 5 K CA -1.404 54.967 56.287 0.141 0.000 0.900 5 K CB 1.073 33.614 32.500 0.069 0.000 1.060 5 K HN 0.186 nan 8.250 nan 0.000 0.449 6 P HA -0.142 nan 4.420 nan 0.000 0.219 6 P C -0.661 176.765 177.300 0.210 0.000 1.146 6 P CA 1.418 64.730 63.100 0.354 0.000 0.808 6 P CB 0.319 32.165 31.700 0.244 0.000 0.779 7 D N -0.874 119.619 120.400 0.155 0.000 2.787 7 D HA 0.447 5.087 4.640 0.000 0.000 0.246 7 D C -0.151 176.227 176.300 0.131 0.000 1.150 7 D CA -0.125 53.959 54.000 0.141 0.000 0.864 7 D CB 1.779 42.642 40.800 0.105 0.000 1.481 7 D HN -0.092 nan 8.370 nan 0.000 0.509 8 M N 1.115 120.831 119.600 0.194 0.000 2.569 8 M HA 0.344 4.824 4.480 0.000 0.000 0.279 8 M C -0.603 175.843 176.300 0.244 0.000 1.253 8 M CA -0.950 54.469 55.300 0.199 0.000 0.867 8 M CB 2.979 35.744 32.600 0.276 0.000 1.727 8 M HN -0.124 nan 8.290 nan 0.000 0.467 9 K N 1.237 121.745 120.400 0.180 0.000 2.245 9 K HA 0.821 5.141 4.320 0.000 0.000 0.234 9 K C -1.145 175.580 176.600 0.208 0.000 1.021 9 K CA -0.554 55.818 56.287 0.142 0.000 0.898 9 K CB 1.844 34.377 32.500 0.054 0.000 1.163 9 K HN 0.623 nan 8.250 nan 0.000 0.459 10 I N 0.978 121.591 120.570 0.071 0.000 2.656 10 I HA 0.310 4.480 4.170 0.000 0.000 0.292 10 I C -0.706 175.349 176.117 -0.103 0.000 1.144 10 I CA -0.663 60.616 61.300 -0.034 0.000 1.038 10 I CB 2.449 40.385 38.000 -0.107 0.000 1.244 10 I HN 0.241 nan 8.210 nan 0.000 0.420 11 K N 6.313 126.610 120.400 -0.173 0.000 2.443 11 K HA 0.773 5.093 4.320 0.000 0.000 0.252 11 K C -1.759 174.757 176.600 -0.139 0.000 0.933 11 K CA -0.608 55.616 56.287 -0.105 0.000 0.792 11 K CB 2.450 34.923 32.500 -0.044 0.000 1.185 11 K HN 0.484 nan 8.250 nan 0.000 0.425 12 L N 0.002 121.207 121.223 -0.030 0.000 2.469 12 L HA 0.696 5.036 4.340 0.000 0.000 0.256 12 L C -1.414 175.537 176.870 0.134 0.000 1.006 12 L CA -0.790 54.107 54.840 0.095 0.000 0.832 12 L CB 2.114 44.330 42.059 0.263 0.000 1.421 12 L HN 0.582 nan 8.230 nan 0.000 0.410 13 R N 2.683 123.290 120.500 0.178 0.000 2.510 13 R HA 0.642 4.982 4.340 0.000 0.000 0.294 13 R C -1.758 174.651 176.300 0.181 0.000 1.056 13 R CA -0.611 55.582 56.100 0.155 0.000 0.918 13 R CB 1.574 31.929 30.300 0.092 0.000 1.187 13 R HN 1.012 nan 8.270 nan 0.000 0.437 14 M N 3.607 123.349 119.600 0.237 0.000 2.268 14 M HA 0.397 4.877 4.480 0.000 0.000 0.344 14 M C -1.217 175.109 176.300 0.044 0.000 1.106 14 M CA -0.196 55.218 55.300 0.190 0.000 1.010 14 M CB 1.646 34.452 32.600 0.343 0.000 1.649 14 M HN 0.636 nan 8.290 nan 0.000 0.443 15 E N 2.651 122.813 120.200 -0.062 0.000 2.248 15 E HA 0.789 5.139 4.350 0.000 0.000 0.267 15 E C -0.681 175.732 176.600 -0.310 0.000 0.877 15 E CA -0.623 55.659 56.400 -0.197 0.000 0.759 15 E CB 2.454 32.088 29.700 -0.110 0.000 1.182 15 E HN 0.966 nan 8.360 nan 0.000 0.418 16 G N 0.842 109.270 108.800 -0.621 0.000 2.428 16 G HA2 0.672 4.632 3.960 0.000 0.000 0.305 16 G HA3 0.672 4.632 3.960 0.000 0.000 0.305 16 G C -1.790 172.823 174.900 -0.478 0.000 1.260 16 G CA -0.064 44.742 45.100 -0.489 0.000 0.853 16 G HN 0.632 nan 8.290 nan 0.000 0.480 17 A N -1.422 121.439 122.820 0.068 0.000 2.577 17 A HA 0.706 5.026 4.320 0.000 0.000 0.297 17 A C -1.651 176.153 177.584 0.367 0.000 1.060 17 A CA -0.343 51.894 52.037 0.333 0.000 0.697 17 A CB 1.667 20.748 19.000 0.134 0.000 1.281 17 A HN 1.646 nan 8.150 nan 0.000 0.402 18 V N 2.693 122.792 119.914 0.309 0.000 2.448 18 V HA 0.425 4.545 4.120 0.000 0.000 0.295 18 V C 0.341 176.549 176.094 0.191 0.000 1.025 18 V CA -0.311 62.045 62.300 0.095 0.000 0.859 18 V CB 1.240 32.787 31.823 -0.460 0.000 0.988 18 V HN 1.049 nan 8.190 nan 0.000 0.431 19 N N 3.850 122.663 118.700 0.188 0.000 2.714 19 N HA -0.210 4.530 4.740 0.000 0.000 0.250 19 N C 1.031 176.583 175.510 0.070 0.000 1.117 19 N CA 1.948 55.103 53.050 0.175 0.000 0.719 19 N CB -1.108 37.528 38.487 0.247 0.000 1.081 19 N HN 1.490 nan 8.380 nan 0.000 0.557 20 G N -2.042 106.767 108.800 0.015 0.000 2.176 20 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 20 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 20 G C -0.440 174.299 174.900 -0.268 0.000 0.986 20 G CA 0.202 45.220 45.100 -0.136 0.000 0.643 20 G HN 0.611 nan 8.290 nan 0.000 0.522 21 H N 1.727 120.891 119.070 0.157 0.000 2.623 21 H HA 0.332 4.888 4.556 0.000 0.000 0.299 21 H C -2.242 173.260 175.328 0.291 0.000 1.052 21 H CA -1.258 54.906 56.048 0.193 0.000 1.231 21 H CB 1.691 31.571 29.762 0.196 0.000 1.389 21 H HN 0.264 nan 8.280 nan 0.000 0.469 22 P HA 0.068 nan 4.420 nan 0.000 0.269 22 P C -0.533 176.977 177.300 0.349 0.000 1.215 22 P CA 0.110 63.336 63.100 0.211 0.000 0.780 22 P CB 0.705 32.458 31.700 0.089 0.000 0.898 23 F N -1.371 118.666 119.950 0.146 0.000 2.741 23 F HA 0.784 5.311 4.527 0.000 0.000 0.311 23 F C -2.038 173.836 175.800 0.123 0.000 1.149 23 F CA -1.350 56.736 58.000 0.143 0.000 0.930 23 F CB 0.752 39.871 39.000 0.198 0.000 1.312 23 F HN 0.522 nan 8.300 nan 0.000 0.450 24 A N 1.962 124.898 122.820 0.193 0.000 2.515 24 A HA 0.944 5.264 4.320 0.000 0.000 0.296 24 A C -1.579 176.161 177.584 0.261 0.000 1.094 24 A CA -0.931 51.163 52.037 0.096 0.000 0.718 24 A CB 1.673 20.707 19.000 0.057 0.000 1.307 24 A HN 0.895 nan 8.150 nan 0.000 0.408 25 I N 0.434 121.149 120.570 0.243 0.000 2.775 25 I HA 0.361 4.531 4.170 0.000 0.000 0.295 25 I C -0.910 175.327 176.117 0.200 0.000 1.287 25 I CA -0.333 61.127 61.300 0.267 0.000 1.029 25 I CB 2.662 40.913 38.000 0.418 0.000 1.282 25 I HN 0.804 nan 8.210 nan 0.000 0.426 26 E N 2.682 122.954 120.200 0.120 0.000 2.336 26 E HA 0.820 5.170 4.350 0.000 0.000 0.267 26 E C -0.650 175.954 176.600 0.007 0.000 0.906 26 E CA -0.982 55.464 56.400 0.077 0.000 0.781 26 E CB 3.190 32.927 29.700 0.062 0.000 1.261 26 E HN 0.771 nan 8.360 nan 0.000 0.436 27 G N -0.150 108.647 108.800 -0.005 0.000 2.623 27 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 27 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 27 G C -1.279 173.601 174.900 -0.033 0.000 1.437 27 G CA -0.518 44.552 45.100 -0.049 0.000 0.798 27 G HN 0.490 nan 8.290 nan 0.000 0.488 28 V N -2.395 117.494 119.914 -0.041 0.000 3.087 28 V HA 1.072 5.192 4.120 0.000 0.000 0.306 28 V C 0.132 176.201 176.094 -0.042 0.000 1.187 28 V CA -0.029 62.248 62.300 -0.039 0.000 0.999 28 V CB 1.428 33.237 31.823 -0.023 0.000 1.049 28 V HN 2.196 nan 8.190 nan 0.000 0.431 29 G N 1.001 109.775 108.800 -0.044 0.000 2.550 29 G HA2 0.647 4.607 3.960 0.000 0.000 0.293 29 G HA3 0.647 4.607 3.960 0.000 0.000 0.293 29 G C -1.335 173.535 174.900 -0.050 0.000 1.402 29 G CA -0.445 44.621 45.100 -0.056 0.000 0.784 29 G HN 1.026 nan 8.290 nan 0.000 0.482 30 L N -0.245 120.930 121.223 -0.080 0.000 2.783 30 L HA 0.984 5.324 4.340 0.000 0.000 0.205 30 L C 0.914 177.695 176.870 -0.148 0.000 1.985 30 L CA -0.620 54.190 54.840 -0.051 0.000 2.546 30 L CB 0.344 42.383 42.059 -0.032 0.000 2.829 30 L HN 1.625 nan 8.230 nan 0.000 0.614 31 G N -0.082 108.668 108.800 -0.084 0.000 2.627 31 G HA2 0.012 3.972 3.960 0.000 0.000 0.680 31 G HA3 0.012 3.972 3.960 0.000 0.000 0.680 31 G C -1.483 173.602 174.900 0.309 0.000 1.341 31 G CA -0.932 44.097 45.100 -0.119 0.000 0.835 31 G HN 0.436 nan 8.290 nan 0.000 0.643 32 K N 3.724 124.322 120.400 0.330 0.000 2.473 32 K HA 0.358 4.679 4.320 0.000 0.000 0.246 32 K C -1.575 175.181 176.600 0.260 0.000 1.011 32 K CA -1.808 54.654 56.287 0.292 0.000 0.984 32 K CB 2.904 35.525 32.500 0.202 0.000 1.250 32 K HN 0.292 nan 8.250 nan 0.000 0.454 33 P HA -0.211 nan 4.420 nan 0.000 0.219 33 P C 0.470 177.561 177.300 -0.348 0.000 1.144 33 P CA 1.444 64.266 63.100 -0.463 0.000 0.806 33 P CB 0.064 31.231 31.700 -0.888 0.000 0.771 34 F N -0.305 119.685 119.950 0.067 0.000 2.754 34 F HA 0.116 4.643 4.527 0.000 0.000 0.297 34 F C 2.228 178.090 175.800 0.103 0.000 1.122 34 F CA 0.202 58.247 58.000 0.074 0.000 1.400 34 F CB -0.085 38.950 39.000 0.058 0.000 1.117 34 F HN -0.166 nan 8.300 nan 0.000 0.587 35 E N -0.062 120.293 120.200 0.259 0.000 2.476 35 E HA 0.146 4.496 4.350 0.000 0.000 0.199 35 E C 1.769 178.529 176.600 0.266 0.000 1.021 35 E CA 0.630 57.171 56.400 0.235 0.000 0.907 35 E CB 0.211 30.028 29.700 0.195 0.000 0.974 35 E HN 0.304 nan 8.360 nan 0.000 0.489 36 G N 2.343 111.287 108.800 0.239 0.000 2.225 36 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 36 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 36 G C 0.160 175.271 174.900 0.353 0.000 1.024 36 G CA 0.950 46.198 45.100 0.245 0.000 0.784 36 G HN 0.184 nan 8.290 nan 0.000 0.507 37 K N -0.301 120.286 120.400 0.311 0.000 2.281 37 K HA 0.713 5.033 4.320 0.000 0.000 0.242 37 K C 0.251 176.843 176.600 -0.014 0.000 0.971 37 K CA -0.599 55.788 56.287 0.166 0.000 0.834 37 K CB 1.509 34.048 32.500 0.066 0.000 1.181 37 K HN 0.592 nan 8.250 nan 0.000 0.435 38 Q N -0.613 119.063 119.800 -0.206 0.000 2.647 38 Q HA 0.519 4.859 4.340 0.000 0.000 0.283 38 Q C -1.516 174.198 176.000 -0.476 0.000 0.943 38 Q CA -1.008 54.532 55.803 -0.439 0.000 0.813 38 Q CB 1.656 29.938 28.738 -0.761 0.000 1.477 38 Q HN 0.483 nan 8.270 nan 0.000 0.393 39 S N 0.780 116.221 115.700 -0.432 0.000 2.685 39 S HA 0.960 5.430 4.470 0.000 0.000 0.282 39 S C -1.158 173.346 174.600 -0.159 0.000 1.159 39 S CA -0.669 57.298 58.200 -0.388 0.000 0.833 39 S CB 1.816 64.776 63.200 -0.399 0.000 1.151 39 S HN 0.920 nan 8.310 nan 0.000 0.485 40 M N -0.192 119.379 119.600 -0.049 0.000 2.689 40 M HA 0.470 4.950 4.480 0.000 0.000 0.274 40 M C -2.743 173.546 176.300 -0.018 0.000 0.962 40 M CA -0.628 54.650 55.300 -0.037 0.000 0.838 40 M CB 0.824 33.400 32.600 -0.040 0.000 1.784 40 M HN 0.379 nan 8.290 nan 0.000 0.568 41 D N 3.167 123.547 120.400 -0.032 0.000 2.192 41 D HA 0.784 5.424 4.640 0.000 0.000 0.246 41 D C -1.157 175.102 176.300 -0.068 0.000 1.042 41 D CA -0.156 53.822 54.000 -0.037 0.000 0.847 41 D CB 1.961 42.748 40.800 -0.022 0.000 1.186 41 D HN 0.563 nan 8.370 nan 0.000 0.461 42 L N 2.070 123.246 121.223 -0.079 0.000 2.362 42 L HA 0.559 4.899 4.340 0.000 0.000 0.275 42 L C -0.378 176.492 176.870 0.001 0.000 0.998 42 L CA -1.029 53.755 54.840 -0.093 0.000 0.820 42 L CB 1.542 43.483 42.059 -0.196 0.000 1.270 42 L HN 0.144 nan 8.230 nan 0.000 0.415 43 K N 2.002 122.420 120.400 0.029 0.000 2.345 43 K HA 0.501 4.821 4.320 0.000 0.000 0.255 43 K C -1.213 175.457 176.600 0.117 0.000 0.934 43 K CA -0.505 55.822 56.287 0.067 0.000 0.801 43 K CB 2.011 34.535 32.500 0.041 0.000 1.137 43 K HN 0.267 nan 8.250 nan 0.000 0.424 44 V N 6.759 126.759 119.914 0.144 0.000 2.415 44 V HA 0.116 4.236 4.120 0.000 0.000 0.267 44 V C 0.792 176.962 176.094 0.127 0.000 1.042 44 V CA -0.126 62.275 62.300 0.169 0.000 1.000 44 V CB 0.866 32.787 31.823 0.163 0.000 1.015 44 V HN 0.732 nan 8.190 nan 0.000 0.478 45 K N 3.302 123.781 120.400 0.132 0.000 2.361 45 K HA 0.254 4.574 4.320 0.000 0.000 0.196 45 K C 0.410 177.070 176.600 0.100 0.000 1.039 45 K CA 0.437 56.783 56.287 0.098 0.000 1.001 45 K CB 0.598 33.149 32.500 0.086 0.000 0.795 45 K HN 0.719 nan 8.250 nan 0.000 0.495 46 E N -1.774 118.507 120.200 0.135 0.000 2.412 46 E HA 0.388 4.738 4.350 0.000 0.000 0.279 46 E C -0.227 176.484 176.600 0.185 0.000 0.984 46 E CA -0.248 56.232 56.400 0.133 0.000 0.788 46 E CB 1.924 31.692 29.700 0.114 0.000 1.277 46 E HN 0.057 nan 8.360 nan 0.000 0.455 47 G N 0.664 109.561 108.800 0.162 0.000 2.175 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 47 G C 0.521 175.485 174.900 0.108 0.000 0.979 47 G CA 0.196 45.405 45.100 0.181 0.000 0.663 47 G HN 0.714 nan 8.290 nan 0.000 0.533 48 G N 0.317 109.164 108.800 0.077 0.000 2.569 48 G HA2 0.591 4.551 3.960 0.000 0.000 0.249 48 G HA3 0.591 4.551 3.960 0.000 0.000 0.249 48 G C -1.231 173.670 174.900 0.003 0.000 1.216 48 G CA -0.158 44.956 45.100 0.023 0.000 0.845 48 G HN 0.399 nan 8.290 nan 0.000 0.568 49 P HA 0.279 nan 4.420 nan 0.000 0.293 49 P C 0.055 177.264 177.300 -0.153 0.000 1.300 49 P CA -0.527 62.540 63.100 -0.054 0.000 0.792 49 P CB 1.202 32.883 31.700 -0.032 0.000 0.925 50 L N 5.700 126.762 121.223 -0.268 0.000 2.678 50 L HA -0.066 4.274 4.340 0.000 0.000 0.285 50 L C -0.926 175.595 176.870 -0.582 0.000 1.233 50 L CA -0.601 53.859 54.840 -0.633 0.000 0.920 50 L CB -0.348 41.075 42.059 -1.060 0.000 1.176 50 L HN 0.346 nan 8.230 nan 0.000 0.495 51 P HA 0.060 nan 4.420 nan 0.000 0.261 51 P C -0.570 176.608 177.300 -0.203 0.000 1.352 51 P CA 0.210 63.154 63.100 -0.259 0.000 0.891 51 P CB -0.008 31.609 31.700 -0.138 0.000 1.383 52 F N -1.850 117.951 119.950 -0.248 0.000 2.620 52 F HA 0.810 5.337 4.527 0.000 0.000 0.320 52 F C -0.379 175.218 175.800 -0.337 0.000 1.069 52 F CA -2.513 55.301 58.000 -0.309 0.000 0.953 52 F CB 0.380 39.157 39.000 -0.370 0.000 1.322 52 F HN -0.211 nan 8.300 nan 0.000 0.479 53 A N 1.667 124.430 122.820 -0.095 0.000 2.545 53 A HA 0.071 4.391 4.320 0.000 0.000 0.253 53 A C 0.545 178.084 177.584 -0.074 0.000 1.074 53 A CA -0.106 51.821 52.037 -0.184 0.000 0.760 53 A CB -0.887 18.010 19.000 -0.172 0.000 1.005 53 A HN 1.014 nan 8.150 nan 0.000 0.506 54 Y N 1.970 122.035 120.300 -0.392 0.000 2.207 54 Y HA -0.275 4.275 4.550 0.000 0.000 0.287 54 Y C 1.733 177.631 175.900 -0.004 0.000 1.156 54 Y CA 2.424 60.387 58.100 -0.228 0.000 1.182 54 Y CB 0.138 38.370 38.460 -0.380 0.000 0.979 54 Y HN 0.813 nan 8.280 nan 0.000 0.521 55 D N 0.518 121.025 120.400 0.178 0.000 2.220 55 D HA -0.263 4.377 4.640 0.000 0.000 0.198 55 D C 2.093 178.685 176.300 0.487 0.000 1.001 55 D CA 1.972 56.140 54.000 0.281 0.000 0.875 55 D CB -0.596 40.186 40.800 -0.029 0.000 0.921 55 D HN 0.702 nan 8.370 nan 0.000 0.454 56 I N -2.180 118.576 120.570 0.309 0.000 2.700 56 I HA -0.157 4.013 4.170 0.000 0.000 0.261 56 I C 1.842 178.160 176.117 0.334 0.000 1.219 56 I CA 0.990 62.567 61.300 0.462 0.000 1.463 56 I CB -0.291 37.863 38.000 0.256 0.000 1.092 56 I HN -0.068 nan 8.210 nan 0.000 0.452 57 L N 1.155 122.382 121.223 0.006 0.000 2.354 57 L HA 0.007 4.347 4.340 0.000 0.000 0.212 57 L C 2.835 179.647 176.870 -0.098 0.000 1.091 57 L CA 1.033 55.660 54.840 -0.356 0.000 0.828 57 L CB -0.753 40.907 42.059 -0.665 0.000 0.973 57 L HN 0.364 nan 8.230 nan 0.000 0.461 58 T N -2.709 112.039 114.554 0.322 0.000 2.699 58 T HA -0.258 4.092 4.350 0.000 0.000 0.268 58 T C 1.786 176.669 174.700 0.305 0.000 1.036 58 T CA 2.023 64.412 62.100 0.482 0.000 1.147 58 T CB -1.050 68.151 68.868 0.554 0.000 0.862 58 T HN 0.440 nan 8.240 nan 0.000 0.446 59 T N -0.916 113.739 114.554 0.168 0.000 3.160 59 T HA 0.212 4.562 4.350 0.000 0.000 0.257 59 T C 1.668 176.413 174.700 0.075 0.000 1.147 59 T CA 0.265 62.397 62.100 0.054 0.000 1.064 59 T CB -0.388 68.453 68.868 -0.046 0.000 0.949 59 T HN 0.297 nan 8.240 nan 0.000 0.526 60 V N -0.185 119.777 119.914 0.080 0.000 2.992 60 V HA 0.290 4.410 4.120 0.000 0.000 0.250 60 V C 0.923 177.107 176.094 0.149 0.000 1.090 60 V CA 0.179 62.577 62.300 0.164 0.000 1.101 60 V CB -0.521 31.340 31.823 0.063 0.000 0.743 60 V HN 0.363 nan 8.190 nan 0.000 0.468 66 R N 2.048 122.415 120.500 -0.221 0.000 2.362 66 R HA 0.189 4.529 4.340 0.000 0.000 0.204 66 R C 0.936 176.867 176.300 -0.615 0.000 1.088 66 R CA 0.395 56.072 56.100 -0.705 0.000 1.121 66 R CB -0.649 28.545 30.300 -1.844 0.000 0.954 66 R HN 0.445 nan 8.270 nan 0.000 0.478 67 V N -0.413 119.312 119.914 -0.315 0.000 2.535 67 V HA -0.016 4.104 4.120 0.000 0.000 0.246 67 V C 0.404 176.209 176.094 -0.482 0.000 1.045 67 V CA 0.985 63.041 62.300 -0.407 0.000 1.058 67 V CB -0.264 31.151 31.823 -0.681 0.000 0.689 67 V HN 0.140 nan 8.190 nan 0.000 0.461 68 F N 1.430 121.300 119.950 -0.134 0.000 2.605 68 F HA 0.599 5.126 4.527 0.000 0.000 0.352 68 F C 0.358 176.136 175.800 -0.038 0.000 1.236 68 F CA 0.181 58.139 58.000 -0.070 0.000 1.267 68 F CB -0.132 38.844 39.000 -0.039 0.000 1.632 68 F HN 0.051 nan 8.300 nan 0.000 0.639 69 A N 2.520 125.374 122.820 0.057 0.000 2.485 69 A HA 0.367 4.687 4.320 0.000 0.000 0.285 69 A C -0.688 176.949 177.584 0.089 0.000 1.045 69 A CA -1.027 51.025 52.037 0.025 0.000 0.792 69 A CB 0.857 19.843 19.000 -0.023 0.000 1.307 69 A HN 0.392 nan 8.150 nan 0.000 0.406 70 K N 2.455 122.882 120.400 0.046 0.000 2.402 70 K HA 0.267 4.587 4.320 0.000 0.000 0.285 70 K C -1.461 175.161 176.600 0.037 0.000 1.054 70 K CA 0.362 56.712 56.287 0.105 0.000 1.001 70 K CB 0.091 32.649 32.500 0.097 0.000 0.946 70 K HN 0.627 nan 8.250 nan 0.000 0.473 71 Y N 5.583 125.926 120.300 0.072 0.000 2.342 71 Y HA 0.252 4.802 4.550 0.000 0.000 0.338 71 Y C -1.859 174.072 175.900 0.053 0.000 0.965 71 Y CA -2.127 56.003 58.100 0.049 0.000 1.159 71 Y CB 1.290 39.770 38.460 0.033 0.000 1.157 71 Y HN 0.631 nan 8.280 nan 0.000 0.486 72 P HA -0.026 nan 4.420 nan 0.000 0.267 72 P C 0.395 177.767 177.300 0.120 0.000 1.200 72 P CA 0.062 63.225 63.100 0.105 0.000 0.772 72 P CB 0.881 32.626 31.700 0.076 0.000 0.855 73 E N 1.773 122.024 120.200 0.085 0.000 2.463 73 E HA -0.157 4.193 4.350 0.000 0.000 0.201 73 E C 0.941 177.574 176.600 0.054 0.000 1.045 73 E CA 0.829 57.268 56.400 0.065 0.000 0.872 73 E CB -0.500 29.224 29.700 0.039 0.000 0.797 73 E HN 0.372 nan 8.360 nan 0.000 0.538 74 N N 0.257 118.993 118.700 0.059 0.000 2.279 74 N HA 0.041 4.781 4.740 0.000 0.000 0.226 74 N C -0.344 175.195 175.510 0.049 0.000 1.126 74 N CA 0.075 53.154 53.050 0.048 0.000 0.846 74 N CB 0.356 38.871 38.487 0.048 0.000 1.050 74 N HN 0.076 nan 8.380 nan 0.000 0.502 75 I N 0.653 121.259 120.570 0.061 0.000 2.571 75 I HA 0.152 4.322 4.170 0.000 0.000 0.286 75 I C -0.463 175.669 176.117 0.026 0.000 1.134 75 I CA -1.084 60.237 61.300 0.035 0.000 1.052 75 I CB 2.741 40.757 38.000 0.026 0.000 1.237 75 I HN -0.300 nan 8.210 nan 0.000 0.435 76 V N 4.786 124.659 119.914 -0.068 0.000 2.555 76 V HA -0.129 3.991 4.120 0.000 0.000 0.299 76 V C 0.609 176.497 176.094 -0.344 0.000 1.012 76 V CA 0.687 62.903 62.300 -0.140 0.000 1.180 76 V CB 0.024 31.788 31.823 -0.098 0.000 0.887 76 V HN 0.682 nan 8.190 nan 0.000 0.476 77 D N 4.462 124.581 120.400 -0.467 0.000 2.483 77 D HA 0.030 4.670 4.640 0.000 0.000 0.220 77 D C 0.732 176.731 176.300 -0.502 0.000 1.173 77 D CA -0.292 53.188 54.000 -0.865 0.000 0.964 77 D CB 0.325 40.741 40.800 -0.639 0.000 1.046 77 D HN 0.612 nan 8.370 nan 0.000 0.517 78 Y N 4.042 123.939 120.300 -0.672 0.000 2.151 78 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 78 Y C 1.089 176.548 175.900 -0.736 0.000 1.166 78 Y CA 1.867 59.541 58.100 -0.710 0.000 1.163 78 Y CB -0.185 37.700 38.460 -0.959 0.000 0.974 78 Y HN 0.312 nan 8.280 nan 0.000 0.511 79 F N 0.272 120.046 119.950 -0.292 0.000 2.022 79 F HA -0.135 4.392 4.527 0.000 0.000 0.293 79 F C 2.382 178.131 175.800 -0.084 0.000 1.142 79 F CA 1.766 59.563 58.000 -0.338 0.000 1.177 79 F CB -1.070 37.692 39.000 -0.397 0.000 0.982 79 F HN -0.244 nan 8.300 nan 0.000 0.473 80 K N 0.155 120.596 120.400 0.069 0.000 2.242 80 K HA -0.276 4.044 4.320 0.000 0.000 0.206 80 K C 1.993 178.654 176.600 0.103 0.000 1.045 80 K CA 1.790 58.114 56.287 0.061 0.000 0.930 80 K CB -0.375 32.097 32.500 -0.047 0.000 0.726 80 K HN 0.509 nan 8.250 nan 0.000 0.462 81 Q N -0.083 119.693 119.800 -0.040 0.000 2.020 81 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 81 Q C 2.299 178.269 176.000 -0.050 0.000 0.974 81 Q CA 1.645 57.403 55.803 -0.076 0.000 0.829 81 Q CB -0.140 28.477 28.738 -0.202 0.000 0.894 81 Q HN 0.397 nan 8.270 nan 0.000 0.433 82 S N 0.456 116.058 115.700 -0.164 0.000 2.421 82 S HA -0.203 4.267 4.470 0.000 0.000 0.239 82 S C 0.661 175.181 174.600 -0.133 0.000 1.054 82 S CA 0.805 58.884 58.200 -0.203 0.000 1.035 82 S CB -0.727 62.311 63.200 -0.270 0.000 0.840 82 S HN 0.138 nan 8.310 nan 0.000 0.475 83 F N 3.144 123.114 119.950 0.033 0.000 2.440 83 F HA 0.323 4.850 4.527 0.000 0.000 0.323 83 F C -0.786 175.026 175.800 0.021 0.000 1.192 83 F CA -1.894 56.147 58.000 0.069 0.000 1.252 83 F CB 0.081 39.151 39.000 0.116 0.000 1.214 83 F HN -0.045 nan 8.300 nan 0.000 0.578 84 P HA -0.092 nan 4.420 nan 0.000 0.237 84 P C 0.493 177.840 177.300 0.079 0.000 1.178 84 P CA 1.038 64.278 63.100 0.233 0.000 0.766 84 P CB 0.187 31.963 31.700 0.127 0.000 0.876 85 E N 0.307 120.481 120.200 -0.043 0.000 2.204 85 E HA 0.118 4.468 4.350 0.000 0.000 0.194 85 E C 1.470 177.916 176.600 -0.257 0.000 0.989 85 E CA 1.128 57.463 56.400 -0.108 0.000 0.824 85 E CB -0.831 28.814 29.700 -0.091 0.000 0.756 85 E HN 0.343 nan 8.360 nan 0.000 0.477 86 G N -0.347 108.064 108.800 -0.649 0.000 2.681 86 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 86 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 86 G C -0.747 173.922 174.900 -0.385 0.000 1.353 86 G CA -0.282 44.167 45.100 -1.086 0.000 0.872 86 G HN 0.379 nan 8.290 nan 0.000 0.557 87 Y N -1.936 118.184 120.300 -0.300 0.000 2.656 87 Y HA 0.833 5.383 4.550 0.000 0.000 0.334 87 Y C -0.118 175.844 175.900 0.102 0.000 1.179 87 Y CA -0.425 57.663 58.100 -0.020 0.000 1.050 87 Y CB 0.883 39.421 38.460 0.129 0.000 1.308 87 Y HN 1.935 nan 8.280 nan 0.000 0.456 88 S N 1.484 117.179 115.700 -0.010 0.000 2.671 88 S HA 0.885 5.355 4.470 0.000 0.000 0.299 88 S C -1.432 173.282 174.600 0.190 0.000 1.116 88 S CA -0.529 57.583 58.200 -0.147 0.000 0.912 88 S CB 2.230 65.357 63.200 -0.121 0.000 1.130 88 S HN 1.488 nan 8.310 nan 0.000 0.501 89 W N -0.178 121.122 121.300 0.000 0.000 3.118 89 W HA 0.745 5.405 4.660 0.000 0.000 0.328 89 W C -1.669 174.789 176.519 -0.101 0.000 1.239 89 W CA -0.800 56.548 57.345 0.004 0.000 1.176 89 W CB 0.673 30.184 29.460 0.084 0.000 1.433 89 W HN 0.749 nan 8.180 nan 0.000 0.562 90 E N 1.534 121.916 120.200 0.304 0.000 2.312 90 E HA 0.676 5.026 4.350 0.000 0.000 0.267 90 E C -1.220 175.483 176.600 0.172 0.000 0.894 90 E CA -1.165 55.326 56.400 0.152 0.000 0.773 90 E CB 3.458 33.161 29.700 0.005 0.000 1.241 90 E HN 0.379 nan 8.360 nan 0.000 0.432 91 R N 1.042 121.594 120.500 0.087 0.000 2.566 91 R HA 0.315 4.655 4.340 0.000 0.000 0.271 91 R C -1.635 174.557 176.300 -0.180 0.000 1.071 91 R CA -0.448 55.598 56.100 -0.091 0.000 0.915 91 R CB 1.611 31.812 30.300 -0.165 0.000 1.228 91 R HN 0.692 nan 8.270 nan 0.000 0.449 92 S N 4.216 119.788 115.700 -0.214 0.000 2.451 92 S HA 0.596 5.066 4.470 0.000 0.000 0.301 92 S C -0.238 174.195 174.600 -0.278 0.000 1.116 92 S CA -0.853 57.225 58.200 -0.203 0.000 1.093 92 S CB 1.361 64.482 63.200 -0.131 0.000 1.017 92 S HN 0.579 nan 8.310 nan 0.000 0.482 93 M N 3.254 122.688 119.600 -0.276 0.000 2.022 93 M HA 0.357 4.837 4.480 0.000 0.000 0.298 93 M C -1.294 174.881 176.300 -0.208 0.000 0.909 93 M CA -0.432 54.691 55.300 -0.294 0.000 0.914 93 M CB 1.174 33.542 32.600 -0.387 0.000 1.486 93 M HN 0.581 nan 8.290 nan 0.000 0.415 94 N N 2.463 121.048 118.700 -0.192 0.000 2.462 94 N HA 0.340 5.080 4.740 0.000 0.000 0.242 94 N C -1.479 173.891 175.510 -0.233 0.000 1.010 94 N CA -0.145 52.815 53.050 -0.151 0.000 0.939 94 N CB 0.567 39.004 38.487 -0.084 0.000 1.127 94 N HN 0.361 nan 8.380 nan 0.000 0.509 95 Y N 0.506 120.787 120.300 -0.033 0.000 2.304 95 Y HA 0.041 4.591 4.550 0.000 0.000 0.327 95 Y C 1.909 177.770 175.900 -0.065 0.000 1.209 95 Y CA -0.394 57.645 58.100 -0.102 0.000 1.299 95 Y CB 0.831 39.239 38.460 -0.087 0.000 1.249 95 Y HN 0.562 nan 8.280 nan 0.000 0.519 96 E N -0.069 120.163 120.200 0.053 0.000 2.401 96 E HA -0.205 4.145 4.350 0.000 0.000 0.199 96 E C 0.196 176.898 176.600 0.171 0.000 1.023 96 E CA 1.408 57.870 56.400 0.103 0.000 0.859 96 E CB -0.165 29.604 29.700 0.114 0.000 0.780 96 E HN 0.756 nan 8.360 nan 0.000 0.523 97 D N -0.725 119.833 120.400 0.264 0.000 2.402 97 D HA 0.133 4.773 4.640 0.000 0.000 0.216 97 D C 1.263 177.633 176.300 0.117 0.000 1.128 97 D CA 0.262 54.395 54.000 0.222 0.000 0.833 97 D CB 0.572 41.566 40.800 0.323 0.000 0.971 97 D HN 0.284 nan 8.370 nan 0.000 0.503 98 G N -0.322 108.521 108.800 0.073 0.000 2.254 98 G HA2 -0.174 3.786 3.960 0.000 0.000 0.225 98 G HA3 -0.174 3.786 3.960 0.000 0.000 0.225 98 G C 0.756 175.579 174.900 -0.129 0.000 1.003 98 G CA -0.094 44.997 45.100 -0.015 0.000 0.622 98 G HN 0.761 nan 8.290 nan 0.000 0.507 99 G N 0.186 108.858 108.800 -0.214 0.000 2.380 99 G HA2 0.513 4.473 3.960 0.000 0.000 0.242 99 G HA3 0.513 4.473 3.960 0.000 0.000 0.242 99 G C -0.405 174.281 174.900 -0.356 0.000 1.298 99 G CA 0.764 45.368 45.100 -0.827 0.000 0.878 99 G HN 1.286 nan 8.290 nan 0.000 0.542 100 I N 1.675 121.998 120.570 -0.412 0.000 2.499 100 I HA 0.542 4.712 4.170 0.000 0.000 0.288 100 I C -0.761 175.323 176.117 -0.054 0.000 1.048 100 I CA -0.988 60.245 61.300 -0.113 0.000 1.062 100 I CB 1.573 39.504 38.000 -0.116 0.000 1.238 100 I HN 0.454 nan 8.210 nan 0.000 0.426 101 C N 7.213 126.527 119.300 0.024 0.000 2.455 101 C HA 0.709 5.169 4.460 0.000 0.000 0.320 101 C C -0.167 174.665 174.990 -0.265 0.000 1.226 101 C CA -0.741 58.206 59.018 -0.119 0.000 1.569 101 C CB 0.904 28.646 27.740 0.003 0.000 2.200 101 C HN 0.676 nan 8.230 nan 0.000 0.491 102 I N 2.286 122.630 120.570 -0.376 0.000 2.730 102 I HA 0.775 4.945 4.170 0.000 0.000 0.298 102 I C -0.007 175.889 176.117 -0.368 0.000 1.089 102 I CA -0.040 61.082 61.300 -0.297 0.000 1.041 102 I CB 1.991 39.870 38.000 -0.201 0.000 1.235 102 I HN 0.815 nan 8.210 nan 0.000 0.423 103 A N 2.818 125.506 122.820 -0.220 0.000 2.581 103 A HA 0.915 5.235 4.320 0.000 0.000 0.290 103 A C -0.965 176.520 177.584 -0.166 0.000 1.119 103 A CA -0.478 51.455 52.037 -0.174 0.000 0.670 103 A CB 2.004 20.962 19.000 -0.070 0.000 1.280 103 A HN 0.646 nan 8.150 nan 0.000 0.425 104 T N -0.987 113.369 114.554 -0.330 0.000 2.868 104 T HA 0.738 5.088 4.350 0.000 0.000 0.306 104 T C -1.261 172.936 174.700 -0.839 0.000 1.224 104 T CA -0.775 61.000 62.100 -0.542 0.000 1.012 104 T CB 1.862 70.542 68.868 -0.313 0.000 1.221 104 T HN 1.146 nan 8.240 nan 0.000 0.499 105 N N 0.605 118.630 118.700 -1.124 0.000 2.478 105 N HA 0.328 5.068 4.740 0.000 0.000 0.291 105 N C -2.369 172.738 175.510 -0.671 0.000 1.090 105 N CA -0.381 52.089 53.050 -0.966 0.000 0.911 105 N CB 2.218 39.848 38.487 -1.429 0.000 1.546 105 N HN 0.769 nan 8.380 nan 0.000 0.500 106 D N 3.873 124.066 120.400 -0.346 0.000 2.443 106 D HA 0.358 4.998 4.640 0.000 0.000 0.221 106 D C -0.360 175.881 176.300 -0.099 0.000 1.097 106 D CA -0.232 53.635 54.000 -0.221 0.000 0.865 106 D CB 0.387 41.110 40.800 -0.128 0.000 1.034 106 D HN 0.513 nan 8.370 nan 0.000 0.511 107 I N 3.310 123.796 120.570 -0.139 0.000 2.321 107 I HA 0.250 4.420 4.170 0.000 0.000 0.291 107 I C 0.761 176.993 176.117 0.191 0.000 0.998 107 I CA -0.475 60.911 61.300 0.143 0.000 1.227 107 I CB 1.493 39.593 38.000 0.167 0.000 1.368 107 I HN 0.273 nan 8.210 nan 0.000 0.466 108 T N 3.761 118.494 114.554 0.299 0.000 2.930 108 T HA 0.690 5.040 4.350 0.000 0.000 0.290 108 T C -0.778 174.157 174.700 0.392 0.000 1.052 108 T CA -0.860 61.392 62.100 0.253 0.000 1.017 108 T CB 2.305 71.248 68.868 0.125 0.000 1.137 108 T HN 0.292 nan 8.240 nan 0.000 0.511 109 L N 1.534 122.945 121.223 0.314 0.000 2.325 109 L HA 0.666 5.006 4.340 0.000 0.000 0.281 109 L C -1.259 175.630 176.870 0.031 0.000 1.004 109 L CA -0.319 54.606 54.840 0.143 0.000 0.823 109 L CB 1.387 43.544 42.059 0.163 0.000 1.236 109 L HN 0.893 nan 8.230 nan 0.000 0.415 110 D N 4.205 124.586 120.400 -0.032 0.000 2.460 110 D HA 0.586 5.226 4.640 0.000 0.000 0.232 110 D C 0.850 177.111 176.300 -0.065 0.000 1.079 110 D CA 0.863 54.848 54.000 -0.026 0.000 0.864 110 D CB 0.906 41.702 40.800 -0.006 0.000 1.048 110 D HN 0.879 nan 8.370 nan 0.000 0.523 111 G N 4.645 113.410 108.800 -0.059 0.000 2.846 111 G HA2 -0.370 3.590 3.960 0.000 0.000 0.317 111 G HA3 -0.370 3.590 3.960 0.000 0.000 0.317 111 G C 0.720 175.548 174.900 -0.120 0.000 1.210 111 G CA 0.762 45.822 45.100 -0.066 0.000 0.972 111 G HN 0.661 nan 8.290 nan 0.000 0.567 112 D N -0.277 120.049 120.400 -0.123 0.000 2.503 112 D HA 0.357 4.997 4.640 0.000 0.000 0.218 112 D C 0.351 176.534 176.300 -0.194 0.000 1.183 112 D CA 0.544 54.447 54.000 -0.161 0.000 0.827 112 D CB -0.313 40.445 40.800 -0.070 0.000 1.034 112 D HN 0.677 nan 8.370 nan 0.000 0.510 113 C N 1.308 120.498 119.300 -0.183 0.000 2.319 113 C HA 0.627 5.087 4.460 0.000 0.000 0.323 113 C C -0.545 174.366 174.990 -0.131 0.000 1.277 113 C CA -0.864 58.090 59.018 -0.107 0.000 1.517 113 C CB -0.976 26.744 27.740 -0.033 0.000 2.206 113 C HN 0.137 nan 8.230 nan 0.000 0.486 114 F N 6.185 126.150 119.950 0.025 0.000 2.389 114 F HA 0.567 5.094 4.527 0.000 0.000 0.337 114 F C 0.695 176.450 175.800 -0.075 0.000 1.112 114 F CA -0.364 57.674 58.000 0.063 0.000 1.192 114 F CB 0.582 39.681 39.000 0.165 0.000 1.185 114 F HN 0.256 nan 8.300 nan 0.000 0.552 115 I N 3.368 124.068 120.570 0.218 0.000 2.436 115 I HA 0.266 4.436 4.170 0.000 0.000 0.289 115 I C -0.922 175.343 176.117 0.247 0.000 1.010 115 I CA -1.197 60.158 61.300 0.091 0.000 1.098 115 I CB 1.100 39.157 38.000 0.096 0.000 1.266 115 I HN 0.363 nan 8.210 nan 0.000 0.434 116 Y N 2.976 123.358 120.300 0.137 0.000 2.360 116 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 116 Y C 0.587 176.506 175.900 0.033 0.000 1.039 116 Y CA -1.646 56.502 58.100 0.080 0.000 1.109 116 Y CB 1.299 39.828 38.460 0.115 0.000 1.201 116 Y HN 0.532 nan 8.280 nan 0.000 0.458 117 E N 3.822 124.098 120.200 0.127 0.000 2.376 117 E HA 0.416 4.766 4.350 0.000 0.000 0.236 117 E C -1.222 175.351 176.600 -0.044 0.000 0.962 117 E CA -0.117 56.304 56.400 0.035 0.000 0.768 117 E CB 0.217 29.913 29.700 -0.007 0.000 1.236 117 E HN 0.613 nan 8.360 nan 0.000 0.431 118 I N 2.933 123.505 120.570 0.003 0.000 2.396 118 I HA 0.350 4.520 4.170 0.000 0.000 0.292 118 I C 0.122 176.206 176.117 -0.055 0.000 0.999 118 I CA -0.627 60.637 61.300 -0.061 0.000 1.310 118 I CB 1.116 39.135 38.000 0.032 0.000 1.404 118 I HN 0.272 nan 8.210 nan 0.000 0.496 119 R N 6.199 126.638 120.500 -0.101 0.000 2.599 119 R HA 0.565 4.905 4.340 0.000 0.000 0.295 119 R C -1.956 174.342 176.300 -0.004 0.000 0.963 119 R CA -0.563 55.495 56.100 -0.071 0.000 0.883 119 R CB 1.175 31.410 30.300 -0.108 0.000 1.171 119 R HN 0.478 nan 8.270 nan 0.000 0.450 120 F N 2.537 122.404 119.950 -0.138 0.000 2.557 120 F HA 0.478 5.005 4.527 0.000 0.000 0.316 120 F C -1.441 174.332 175.800 -0.044 0.000 1.141 120 F CA -0.395 57.560 58.000 -0.074 0.000 0.922 120 F CB 1.975 40.970 39.000 -0.008 0.000 1.194 120 F HN 0.671 nan 8.300 nan 0.000 0.443 121 D N 2.702 122.852 120.400 -0.417 0.000 2.645 121 D HA 0.748 5.388 4.640 0.000 0.000 0.228 121 D C -0.980 175.140 176.300 -0.300 0.000 1.148 121 D CA -0.615 53.270 54.000 -0.191 0.000 0.860 121 D CB 2.377 43.099 40.800 -0.130 0.000 1.548 121 D HN 0.810 nan 8.370 nan 0.000 0.460 122 G N -0.159 108.625 108.800 -0.027 0.000 2.766 122 G HA2 0.563 4.523 3.960 0.000 0.000 0.297 122 G HA3 0.563 4.523 3.960 0.000 0.000 0.297 122 G C -1.155 173.844 174.900 0.167 0.000 1.431 122 G CA -0.663 44.497 45.100 0.101 0.000 1.042 122 G HN 0.580 nan 8.290 nan 0.000 0.542 123 V N -0.465 119.476 119.914 0.044 0.000 3.156 123 V HA 0.790 4.910 4.120 0.000 0.000 0.311 123 V C 0.466 176.465 176.094 -0.157 0.000 1.208 123 V CA -0.982 61.326 62.300 0.014 0.000 1.063 123 V CB 1.765 33.575 31.823 -0.021 0.000 1.098 123 V HN 0.863 nan 8.190 nan 0.000 0.452 124 N N -0.599 118.058 118.700 -0.071 0.000 2.725 124 N HA -0.190 4.550 4.740 0.000 0.000 0.249 124 N C -0.792 174.621 175.510 -0.163 0.000 1.103 124 N CA 1.165 54.152 53.050 -0.105 0.000 0.707 124 N CB -1.518 36.893 38.487 -0.127 0.000 1.043 124 N HN 0.708 nan 8.380 nan 0.000 0.553 125 F N 0.922 120.889 119.950 0.029 0.000 2.427 125 F HA 0.320 4.847 4.527 0.000 0.000 0.352 125 F C -1.361 174.451 175.800 0.021 0.000 1.100 125 F CA -1.828 56.184 58.000 0.021 0.000 1.191 125 F CB 0.527 39.523 39.000 -0.006 0.000 1.128 125 F HN -0.138 nan 8.300 nan 0.000 0.533 126 P HA 0.123 nan 4.420 nan 0.000 0.271 126 P C 0.016 177.373 177.300 0.096 0.000 1.216 126 P CA -0.004 63.160 63.100 0.106 0.000 0.771 126 P CB 1.091 32.835 31.700 0.074 0.000 0.864 127 A N 3.731 126.592 122.820 0.069 0.000 1.978 127 A HA -0.212 4.108 4.320 0.000 0.000 0.220 127 A C 1.379 178.974 177.584 0.018 0.000 1.170 127 A CA 1.964 54.030 52.037 0.047 0.000 0.636 127 A CB -1.207 17.817 19.000 0.040 0.000 0.810 127 A HN 0.734 nan 8.150 nan 0.000 0.448 128 N N -0.421 118.286 118.700 0.012 0.000 2.313 128 N HA 0.307 5.047 4.740 0.000 0.000 0.207 128 N C 0.535 176.026 175.510 -0.032 0.000 1.141 128 N CA 0.526 53.570 53.050 -0.011 0.000 0.830 128 N CB -0.238 38.245 38.487 -0.007 0.000 1.008 128 N HN 0.285 nan 8.380 nan 0.000 0.481 129 G N 0.262 109.046 108.800 -0.027 0.000 2.502 129 G HA2 0.346 4.306 3.960 0.000 0.000 0.305 129 G HA3 0.346 4.306 3.960 0.000 0.000 0.305 129 G C -1.636 173.169 174.900 -0.158 0.000 1.190 129 G CA -1.626 43.427 45.100 -0.078 0.000 0.933 129 G HN -0.065 nan 8.290 nan 0.000 0.503 130 P HA -0.118 nan 4.420 nan 0.000 0.217 130 P C 1.907 179.054 177.300 -0.255 0.000 1.148 130 P CA 0.563 63.455 63.100 -0.347 0.000 0.828 130 P CB 0.164 31.460 31.700 -0.673 0.000 0.783 131 V N -0.902 118.873 119.914 -0.232 0.000 2.231 131 V HA -0.200 3.920 4.120 0.000 0.000 0.240 131 V C 2.198 178.175 176.094 -0.195 0.000 1.039 131 V CA 1.731 63.875 62.300 -0.260 0.000 0.998 131 V CB -1.173 30.330 31.823 -0.535 0.000 0.639 131 V HN 0.049 nan 8.190 nan 0.000 0.451 132 M N 0.012 119.528 119.600 -0.139 0.000 2.623 132 M HA -0.117 4.363 4.480 0.000 0.000 0.258 132 M C 1.592 177.845 176.300 -0.079 0.000 1.067 132 M CA 1.300 56.556 55.300 -0.073 0.000 1.068 132 M CB -1.298 31.296 32.600 -0.010 0.000 1.409 132 M HN 0.510 nan 8.290 nan 0.000 0.504 133 Q N 0.000 119.741 119.800 -0.100 0.000 2.171 133 Q HA 0.157 4.497 4.340 0.000 0.000 0.218 133 Q C -0.339 175.595 176.000 -0.109 0.000 0.822 133 Q CA -0.274 55.474 55.803 -0.092 0.000 0.987 133 Q CB 0.556 29.245 28.738 -0.081 0.000 1.144 133 Q HN 0.401 nan 8.270 nan 0.000 0.494 134 K N 1.212 121.529 120.400 -0.138 0.000 3.278 134 K HA -0.235 4.085 4.320 0.000 0.000 0.270 134 K C 0.065 176.588 176.600 -0.129 0.000 0.955 134 K CA 0.503 56.697 56.287 -0.155 0.000 0.723 134 K CB -1.049 31.357 32.500 -0.157 0.000 1.382 134 K HN 0.331 nan 8.250 nan 0.000 0.461 135 R N 0.156 120.572 120.500 -0.139 0.000 2.359 135 R HA 0.001 4.341 4.340 0.000 0.000 0.231 135 R C 0.745 176.967 176.300 -0.129 0.000 0.913 135 R CA 0.515 56.542 56.100 -0.122 0.000 1.075 135 R CB 0.257 30.478 30.300 -0.131 0.000 1.087 135 R HN 0.438 nan 8.270 nan 0.000 0.515 136 T N -2.495 111.972 114.554 -0.145 0.000 2.889 136 T HA 0.284 4.634 4.350 0.000 0.000 0.291 136 T C 1.261 175.891 174.700 -0.117 0.000 0.995 136 T CA -0.712 61.300 62.100 -0.147 0.000 1.092 136 T CB 2.104 70.863 68.868 -0.181 0.000 0.954 136 T HN -0.209 nan 8.240 nan 0.000 0.506 137 V N 2.347 122.198 119.914 -0.105 0.000 2.521 137 V HA 0.312 4.432 4.120 0.000 0.000 0.239 137 V C 0.784 176.857 176.094 -0.035 0.000 1.053 137 V CA 1.181 63.448 62.300 -0.055 0.000 1.073 137 V CB -0.721 31.073 31.823 -0.049 0.000 0.746 137 V HN 1.158 nan 8.190 nan 0.000 0.476 138 K N -2.006 118.355 120.400 -0.066 0.000 2.735 138 K HA 0.193 4.513 4.320 0.000 0.000 0.295 138 K C -2.196 174.374 176.600 -0.050 0.000 1.052 138 K CA -0.869 55.411 56.287 -0.010 0.000 0.853 138 K CB 0.605 33.156 32.500 0.085 0.000 1.535 138 K HN 0.007 nan 8.250 nan 0.000 0.383 139 W N 1.663 123.038 121.300 0.124 0.000 2.365 139 W HA 0.312 4.972 4.660 0.000 0.000 0.316 139 W C 0.350 176.930 176.519 0.101 0.000 1.164 139 W CA -0.289 57.124 57.345 0.114 0.000 1.204 139 W CB 1.223 30.742 29.460 0.098 0.000 1.213 139 W HN 0.316 nan 8.180 nan 0.000 0.539 140 E N 2.935 123.358 120.200 0.372 0.000 2.371 140 E HA 0.180 4.530 4.350 0.000 0.000 0.257 140 E C -1.878 174.843 176.600 0.202 0.000 1.134 140 E CA -1.438 55.111 56.400 0.247 0.000 0.919 140 E CB -0.123 29.703 29.700 0.210 0.000 1.025 140 E HN 0.034 nan 8.360 nan 0.000 0.438 141 P HA -0.017 nan 4.420 nan 0.000 0.272 141 P C -0.549 176.800 177.300 0.083 0.000 1.248 141 P CA 0.185 63.353 63.100 0.114 0.000 0.799 141 P CB 0.540 32.292 31.700 0.086 0.000 0.997 142 S N -1.975 113.770 115.700 0.076 0.000 2.636 142 S HA 0.649 5.119 4.470 0.000 0.000 0.268 142 S C -1.383 173.268 174.600 0.085 0.000 1.159 142 S CA -0.668 57.559 58.200 0.046 0.000 0.815 142 S CB 1.127 64.307 63.200 -0.033 0.000 1.130 142 S HN 0.247 nan 8.310 nan 0.000 0.471 143 T N 1.346 115.946 114.554 0.078 0.000 2.906 143 T HA 0.483 4.833 4.350 0.000 0.000 0.302 143 T C -0.880 173.902 174.700 0.136 0.000 1.002 143 T CA -0.437 61.738 62.100 0.125 0.000 0.988 143 T CB 1.225 70.162 68.868 0.115 0.000 0.972 143 T HN 0.722 nan 8.240 nan 0.000 0.447 144 E N 2.450 122.751 120.200 0.168 0.000 2.313 144 E HA 0.443 4.793 4.350 0.000 0.000 0.272 144 E C -0.824 175.799 176.600 0.039 0.000 1.038 144 E CA -0.781 55.682 56.400 0.106 0.000 0.863 144 E CB 0.645 30.444 29.700 0.164 0.000 1.060 144 E HN 0.175 nan 8.360 nan 0.000 0.402 145 K N 3.103 123.482 120.400 -0.035 0.000 2.323 145 K HA 0.429 4.749 4.320 0.000 0.000 0.259 145 K C -1.088 175.306 176.600 -0.343 0.000 0.947 145 K CA -0.268 55.869 56.287 -0.250 0.000 0.819 145 K CB 1.395 33.841 32.500 -0.090 0.000 1.109 145 K HN 0.401 nan 8.250 nan 0.000 0.429 146 L N 4.706 125.502 121.223 -0.712 0.000 2.341 146 L HA 0.587 4.927 4.340 0.000 0.000 0.278 146 L C -1.120 175.357 176.870 -0.656 0.000 1.005 146 L CA -1.041 53.432 54.840 -0.611 0.000 0.818 146 L CB 0.809 42.456 42.059 -0.688 0.000 1.259 146 L HN 0.644 nan 8.230 nan 0.000 0.418 147 Y N 1.374 121.401 120.300 -0.456 0.000 2.588 147 Y HA 0.740 5.290 4.550 0.000 0.000 0.343 147 Y C -0.910 174.912 175.900 -0.130 0.000 1.065 147 Y CA -1.478 56.467 58.100 -0.259 0.000 1.038 147 Y CB 0.823 39.236 38.460 -0.078 0.000 1.297 147 Y HN 0.107 nan 8.280 nan 0.000 0.467 148 V N 2.610 122.513 119.914 -0.020 0.000 2.686 148 V HA 0.660 4.780 4.120 0.000 0.000 0.295 148 V C -0.452 175.640 176.094 -0.003 0.000 1.057 148 V CA -0.330 61.916 62.300 -0.089 0.000 1.012 148 V CB 1.271 33.081 31.823 -0.023 0.000 1.006 148 V HN 0.770 nan 8.190 nan 0.000 0.477 149 R N 2.833 123.292 120.500 -0.069 0.000 2.542 149 R HA 0.303 4.643 4.340 0.000 0.000 0.284 149 R C -0.716 175.570 176.300 -0.024 0.000 1.167 149 R CA -0.283 55.815 56.100 -0.002 0.000 1.000 149 R CB 0.417 30.725 30.300 0.013 0.000 1.229 149 R HN 0.760 nan 8.270 nan 0.000 0.416 150 D N 3.903 124.304 120.400 0.002 0.000 2.708 150 D HA -0.193 4.447 4.640 0.000 0.000 0.236 150 D C 0.623 176.922 176.300 -0.002 0.000 1.146 150 D CA 2.143 56.144 54.000 0.001 0.000 0.662 150 D CB -0.765 40.035 40.800 0.000 0.000 1.059 150 D HN 1.111 nan 8.370 nan 0.000 0.428 151 G N -2.032 106.767 108.800 -0.002 0.000 2.245 151 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 151 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 151 G C 0.592 175.501 174.900 0.015 0.000 0.985 151 G CA 1.200 46.308 45.100 0.013 0.000 0.625 151 G HN 1.088 nan 8.290 nan 0.000 0.536 152 V N -2.148 117.746 119.914 -0.035 0.000 3.193 152 V HA 0.904 5.024 4.120 0.000 0.000 0.320 152 V C 0.313 176.252 176.094 -0.259 0.000 1.112 152 V CA -1.456 60.800 62.300 -0.075 0.000 1.026 152 V CB 1.973 33.782 31.823 -0.022 0.000 1.128 152 V HN 0.598 nan 8.190 nan 0.000 0.452 153 L N 2.239 123.213 121.223 -0.415 0.000 2.287 153 L HA 0.603 4.943 4.340 0.000 0.000 0.287 153 L C -0.059 176.678 176.870 -0.221 0.000 1.022 153 L CA -0.153 54.405 54.840 -0.471 0.000 0.814 153 L CB 0.919 42.443 42.059 -0.892 0.000 1.217 153 L HN 0.680 nan 8.230 nan 0.000 0.420 154 K N 3.443 123.565 120.400 -0.465 0.000 2.110 154 K HA 0.785 5.105 4.320 0.000 0.000 0.263 154 K C -0.229 176.123 176.600 -0.413 0.000 0.975 154 K CA -0.557 55.394 56.287 -0.560 0.000 0.895 154 K CB 1.827 33.675 32.500 -1.088 0.000 1.060 154 K HN 0.781 nan 8.250 nan 0.000 0.448 155 G N 2.323 111.019 108.800 -0.174 0.000 2.744 155 G HA2 0.361 4.321 3.960 0.000 0.000 0.286 155 G HA3 0.361 4.321 3.960 0.000 0.000 0.286 155 G C -1.285 173.620 174.900 0.008 0.000 1.497 155 G CA -0.494 44.611 45.100 0.009 0.000 1.070 155 G HN 0.352 nan 8.290 nan 0.000 0.539 156 D N 0.562 121.002 120.400 0.067 0.000 2.350 156 D HA 0.610 5.250 4.640 0.000 0.000 0.245 156 D C -0.816 175.507 176.300 0.037 0.000 1.036 156 D CA -0.422 53.622 54.000 0.073 0.000 0.848 156 D CB 2.944 43.816 40.800 0.121 0.000 1.307 156 D HN 0.349 nan 8.370 nan 0.000 0.469 157 V N 2.026 121.941 119.914 0.003 0.000 2.817 157 V HA 0.258 4.378 4.120 0.000 0.000 0.303 157 V C -1.476 174.514 176.094 -0.173 0.000 1.151 157 V CA -0.797 61.449 62.300 -0.089 0.000 0.929 157 V CB 2.082 33.797 31.823 -0.180 0.000 1.030 157 V HN 0.392 nan 8.190 nan 0.000 0.427 158 N N 7.324 125.951 118.700 -0.123 0.000 2.415 158 N HA 0.342 5.082 4.740 0.000 0.000 0.250 158 N C -0.422 174.978 175.510 -0.184 0.000 1.127 158 N CA -0.049 52.929 53.050 -0.119 0.000 0.945 158 N CB 0.840 39.295 38.487 -0.052 0.000 1.196 158 N HN 0.581 nan 8.380 nan 0.000 0.499 159 M N 1.177 120.603 119.600 -0.289 0.000 2.478 159 M HA 0.595 5.075 4.480 0.000 0.000 0.327 159 M C 0.026 176.409 176.300 0.138 0.000 1.187 159 M CA -0.872 54.286 55.300 -0.238 0.000 1.022 159 M CB 1.602 33.688 32.600 -0.858 0.000 1.629 159 M HN 0.366 nan 8.290 nan 0.000 0.461 160 A N 2.898 125.934 122.820 0.360 0.000 2.488 160 A HA 0.783 5.103 4.320 0.000 0.000 0.298 160 A C -1.484 176.275 177.584 0.292 0.000 1.044 160 A CA -0.666 51.554 52.037 0.305 0.000 0.693 160 A CB 1.367 20.476 19.000 0.182 0.000 1.272 160 A HN 0.803 nan 8.150 nan 0.000 0.402 161 L N 2.795 124.051 121.223 0.056 0.000 2.296 161 L HA 0.544 4.884 4.340 0.000 0.000 0.286 161 L C -0.273 176.601 176.870 0.007 0.000 1.023 161 L CA -0.847 53.887 54.840 -0.177 0.000 0.812 161 L CB 1.514 43.325 42.059 -0.413 0.000 1.223 161 L HN 0.788 nan 8.230 nan 0.000 0.421 162 L N 2.391 123.577 121.223 -0.060 0.000 2.350 162 L HA 0.602 4.942 4.340 0.000 0.000 0.275 162 L C -0.439 176.307 176.870 -0.207 0.000 1.099 162 L CA -0.115 54.532 54.840 -0.321 0.000 0.808 162 L CB 0.520 42.350 42.059 -0.382 0.000 1.149 162 L HN 0.395 nan 8.230 nan 0.000 0.442 163 L N 0.761 121.854 121.223 -0.217 0.000 2.578 163 L HA 0.555 4.895 4.340 0.000 0.000 0.259 163 L C 0.237 177.032 176.870 -0.125 0.000 1.082 163 L CA -0.994 53.758 54.840 -0.147 0.000 0.843 163 L CB 0.594 42.575 42.059 -0.130 0.000 1.535 163 L HN 0.619 nan 8.230 nan 0.000 0.510 164 E N 0.050 120.193 120.200 -0.095 0.000 2.338 164 E HA 0.356 4.706 4.350 0.000 0.000 0.272 164 E C 0.322 176.883 176.600 -0.065 0.000 1.029 164 E CA 0.753 57.111 56.400 -0.069 0.000 0.872 164 E CB 0.867 30.534 29.700 -0.055 0.000 1.015 164 E HN 0.748 nan 8.360 nan 0.000 0.417 165 G N 2.603 111.372 108.800 -0.051 0.000 2.212 165 G HA2 -0.089 3.871 3.960 0.000 0.000 0.255 165 G HA3 -0.089 3.871 3.960 0.000 0.000 0.255 165 G C 0.686 175.557 174.900 -0.047 0.000 1.062 165 G CA 0.144 45.219 45.100 -0.040 0.000 0.815 165 G HN 1.145 nan 8.290 nan 0.000 0.497 166 G N -0.646 108.113 108.800 -0.068 0.000 2.552 166 G HA2 0.431 4.391 3.960 0.000 0.000 0.265 166 G HA3 0.431 4.391 3.960 0.000 0.000 0.265 166 G C 1.628 176.448 174.900 -0.132 0.000 1.234 166 G CA 1.597 46.645 45.100 -0.086 0.000 0.944 166 G HN 2.783 nan 8.290 nan 0.000 0.568 167 G N -1.888 106.874 108.800 -0.063 0.000 2.915 167 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 167 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 167 G C -0.356 174.461 174.900 -0.140 0.000 1.414 167 G CA 1.065 46.159 45.100 -0.010 0.000 1.053 167 G HN 1.799 nan 8.290 nan 0.000 0.598 168 H N -0.407 118.704 119.070 0.068 0.000 2.710 168 H HA 0.701 5.257 4.556 0.000 0.000 0.361 168 H C -0.765 174.674 175.328 0.186 0.000 1.175 168 H CA -0.539 55.569 56.048 0.100 0.000 1.206 168 H CB 1.747 31.560 29.762 0.086 0.000 1.750 168 H HN 0.691 nan 8.280 nan 0.000 0.553 169 Y N 1.522 121.915 120.300 0.155 0.000 2.332 169 Y HA 0.371 4.921 4.550 0.000 0.000 0.326 169 Y C -0.901 175.115 175.900 0.194 0.000 0.978 169 Y CA -1.103 57.081 58.100 0.139 0.000 1.205 169 Y CB 0.579 39.087 38.460 0.080 0.000 1.131 169 Y HN 0.483 nan 8.280 nan 0.000 0.462 170 R N 3.917 124.460 120.500 0.072 0.000 2.441 170 R HA 0.508 4.848 4.340 0.000 0.000 0.284 170 R C -1.031 175.181 176.300 -0.148 0.000 1.070 170 R CA -0.210 55.885 56.100 -0.009 0.000 1.047 170 R CB 1.181 31.497 30.300 0.027 0.000 1.016 170 R HN 0.765 nan 8.270 nan 0.000 0.477 171 C N 2.247 121.485 119.300 -0.104 0.000 2.782 171 C HA 0.326 4.786 4.460 0.000 0.000 0.328 171 C C -1.499 173.419 174.990 -0.121 0.000 1.145 171 C CA -0.716 58.159 59.018 -0.238 0.000 1.358 171 C CB 1.564 29.066 27.740 -0.396 0.000 1.841 171 C HN 0.704 nan 8.230 nan 0.000 0.477 172 D N 4.086 124.444 120.400 -0.071 0.000 2.280 172 D HA 0.453 5.093 4.640 0.000 0.000 0.236 172 D C -0.731 175.678 176.300 0.181 0.000 1.082 172 D CA 0.040 54.044 54.000 0.006 0.000 0.834 172 D CB 0.924 41.714 40.800 -0.016 0.000 1.100 172 D HN 0.309 nan 8.370 nan 0.000 0.486 173 F N 1.594 121.438 119.950 -0.175 0.000 2.415 173 F HA 0.347 4.874 4.527 0.000 0.000 0.348 173 F C 0.880 176.590 175.800 -0.150 0.000 1.119 173 F CA -0.784 57.100 58.000 -0.194 0.000 1.069 173 F CB 1.159 40.010 39.000 -0.249 0.000 1.124 173 F HN -0.079 nan 8.300 nan 0.000 0.472 174 K N 2.675 123.065 120.400 -0.016 0.000 2.575 174 K HA 0.375 4.695 4.320 0.000 0.000 0.236 174 K C -0.760 175.746 176.600 -0.158 0.000 0.976 174 K CA -0.366 55.888 56.287 -0.057 0.000 0.985 174 K CB 1.528 34.005 32.500 -0.039 0.000 1.198 174 K HN 0.515 nan 8.250 nan 0.000 0.464 175 T N 1.129 115.541 114.554 -0.238 0.000 2.902 175 T HA 0.333 4.683 4.350 0.000 0.000 0.283 175 T C -0.088 174.300 174.700 -0.521 0.000 1.009 175 T CA -0.335 61.503 62.100 -0.436 0.000 1.051 175 T CB 1.508 69.959 68.868 -0.695 0.000 0.999 175 T HN 0.230 nan 8.240 nan 0.000 0.474 176 T N 3.010 117.293 114.554 -0.450 0.000 2.809 176 T HA 0.464 4.814 4.350 0.000 0.000 0.284 176 T C -1.224 173.327 174.700 -0.249 0.000 0.992 176 T CA -0.484 61.420 62.100 -0.326 0.000 0.957 176 T CB 0.292 69.084 68.868 -0.127 0.000 0.942 176 T HN 0.397 nan 8.240 nan 0.000 0.439 177 Y N 2.276 122.645 120.300 0.115 0.000 2.331 177 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 177 Y C 0.674 176.728 175.900 0.255 0.000 0.976 177 Y CA -1.001 57.286 58.100 0.311 0.000 1.137 177 Y CB 1.054 39.684 38.460 0.284 0.000 1.172 177 Y HN 0.317 nan 8.280 nan 0.000 0.478 178 K N 2.829 123.536 120.400 0.512 0.000 2.507 178 K HA 0.699 5.019 4.320 0.000 0.000 0.253 178 K C -0.438 176.379 176.600 0.363 0.000 0.969 178 K CA -0.702 55.800 56.287 0.358 0.000 0.908 178 K CB 1.706 34.321 32.500 0.193 0.000 1.127 178 K HN 0.758 nan 8.250 nan 0.000 0.437 179 A N 2.459 125.460 122.820 0.303 0.000 2.425 179 A HA 0.085 4.405 4.320 0.000 0.000 0.242 179 A C 0.871 178.471 177.584 0.027 0.000 1.077 179 A CA -0.052 52.015 52.037 0.050 0.000 0.781 179 A CB 0.351 19.168 19.000 -0.307 0.000 1.020 179 A HN 0.634 nan 8.150 nan 0.000 0.494 180 K N 0.399 120.779 120.400 -0.034 0.000 2.296 180 K HA -0.009 4.311 4.320 0.000 0.000 0.200 180 K C 0.675 177.247 176.600 -0.047 0.000 1.048 180 K CA 1.292 57.554 56.287 -0.041 0.000 0.966 180 K CB -0.147 32.308 32.500 -0.075 0.000 0.754 180 K HN 0.849 nan 8.250 nan 0.000 0.466 181 K N -1.205 119.152 120.400 -0.070 0.000 2.197 181 K HA 0.381 4.701 4.320 0.000 0.000 0.247 181 K C -0.466 176.090 176.600 -0.074 0.000 1.077 181 K CA -0.859 55.392 56.287 -0.061 0.000 0.882 181 K CB 1.122 33.585 32.500 -0.062 0.000 1.396 181 K HN -0.334 nan 8.250 nan 0.000 0.482 182 V N 1.783 121.662 119.914 -0.059 0.000 2.583 182 V HA 0.311 4.431 4.120 0.000 0.000 0.287 182 V C -0.035 176.004 176.094 -0.091 0.000 1.051 182 V CA -0.199 62.067 62.300 -0.056 0.000 1.010 182 V CB 0.986 32.790 31.823 -0.031 0.000 0.988 182 V HN 0.599 nan 8.190 nan 0.000 0.478 183 V N 2.827 122.674 119.914 -0.111 0.000 3.182 183 V HA 0.588 4.708 4.120 0.000 0.000 0.308 183 V C -0.618 175.429 176.094 -0.079 0.000 1.240 183 V CA -1.079 61.132 62.300 -0.150 0.000 1.063 183 V CB 2.010 33.631 31.823 -0.336 0.000 1.076 183 V HN 0.732 nan 8.190 nan 0.000 0.446 184 Q N 1.186 120.940 119.800 -0.077 0.000 2.313 184 Q HA 0.477 4.817 4.340 0.000 0.000 0.266 184 Q C -0.871 175.138 176.000 0.015 0.000 0.989 184 Q CA -0.138 55.646 55.803 -0.031 0.000 0.890 184 Q CB 1.117 29.829 28.738 -0.042 0.000 1.200 184 Q HN 0.642 nan 8.270 nan 0.000 0.396 185 L N 6.803 128.048 121.223 0.038 0.000 2.278 185 L HA 0.334 4.674 4.340 0.000 0.000 0.287 185 L C -1.716 175.169 176.870 0.024 0.000 1.072 185 L CA -1.808 53.066 54.840 0.056 0.000 0.819 185 L CB 0.206 42.287 42.059 0.037 0.000 1.176 185 L HN 0.443 nan 8.230 nan 0.000 0.435 186 P HA 0.137 nan 4.420 nan 0.000 0.274 186 P C -0.878 176.459 177.300 0.061 0.000 1.237 186 P CA -0.521 62.585 63.100 0.010 0.000 0.793 186 P CB 1.196 32.882 31.700 -0.023 0.000 0.977 187 D N -0.180 120.269 120.400 0.081 0.000 2.398 187 D HA 0.067 4.707 4.640 0.000 0.000 0.247 187 D C -0.070 176.353 176.300 0.204 0.000 1.227 187 D CA 0.006 54.081 54.000 0.125 0.000 0.980 187 D CB 0.145 41.010 40.800 0.108 0.000 1.106 187 D HN 0.360 nan 8.370 nan 0.000 0.493 188 Y N 1.843 122.172 120.300 0.047 0.000 2.721 188 Y HA -0.027 4.523 4.550 0.000 0.000 0.329 188 Y C 0.710 176.547 175.900 -0.104 0.000 1.211 188 Y CA 0.815 58.888 58.100 -0.046 0.000 1.512 188 Y CB -0.044 38.359 38.460 -0.095 0.000 1.249 188 Y HN 0.330 nan 8.280 nan 0.000 0.549 189 H N 3.648 122.390 119.070 -0.547 0.000 2.933 189 H HA 0.473 5.029 4.556 0.000 0.000 0.310 189 H C -1.840 172.954 175.328 -0.890 0.000 1.351 189 H CA -1.192 54.531 56.048 -0.541 0.000 1.137 189 H CB 0.754 30.413 29.762 -0.172 0.000 1.853 189 H HN 0.485 nan 8.280 nan 0.000 0.539 190 F N -0.917 118.832 119.950 -0.336 0.000 2.661 190 F HA 0.667 5.194 4.527 0.000 0.000 0.347 190 F C -0.324 175.266 175.800 -0.351 0.000 1.086 190 F CA -1.111 56.618 58.000 -0.451 0.000 1.016 190 F CB 1.928 40.550 39.000 -0.629 0.000 1.368 190 F HN 0.302 nan 8.300 nan 0.000 0.505 191 V N 1.128 121.016 119.914 -0.043 0.000 2.663 191 V HA 0.197 4.317 4.120 0.000 0.000 0.286 191 V C -1.402 174.602 176.094 -0.149 0.000 1.085 191 V CA -0.901 61.309 62.300 -0.151 0.000 0.916 191 V CB 1.483 33.150 31.823 -0.260 0.000 1.039 191 V HN 0.612 nan 8.190 nan 0.000 0.453 192 D N 3.551 123.906 120.400 -0.074 0.000 2.345 192 D HA 0.373 5.013 4.640 0.000 0.000 0.247 192 D C -0.229 175.922 176.300 -0.249 0.000 1.108 192 D CA 0.242 54.203 54.000 -0.066 0.000 0.894 192 D CB 0.774 41.547 40.800 -0.044 0.000 1.203 192 D HN 0.469 nan 8.370 nan 0.000 0.430 193 H N 1.343 120.391 119.070 -0.036 0.000 2.690 193 H HA 0.511 5.067 4.556 0.000 0.000 0.368 193 H C -0.441 174.888 175.328 0.001 0.000 1.150 193 H CA -0.649 55.376 56.048 -0.039 0.000 1.174 193 H CB 2.256 31.984 29.762 -0.056 0.000 1.684 193 H HN 0.199 nan 8.280 nan 0.000 0.538 194 R N 2.822 123.430 120.500 0.180 0.000 2.631 194 R HA 0.360 4.700 4.340 0.000 0.000 0.289 194 R C -1.943 174.482 176.300 0.209 0.000 1.303 194 R CA -0.312 55.895 56.100 0.179 0.000 0.989 194 R CB 0.262 30.671 30.300 0.182 0.000 1.208 194 R HN 0.651 nan 8.270 nan 0.000 0.461 195 I N 1.927 122.619 120.570 0.203 0.000 2.474 195 I HA 0.554 4.724 4.170 0.000 0.000 0.294 195 I C -1.145 175.120 176.117 0.248 0.000 1.005 195 I CA -0.540 60.891 61.300 0.218 0.000 1.113 195 I CB 1.573 39.681 38.000 0.180 0.000 1.289 195 I HN 0.772 nan 8.210 nan 0.000 0.436 196 E N 6.647 126.993 120.200 0.243 0.000 2.335 196 E HA 0.375 4.725 4.350 0.000 0.000 0.280 196 E C -1.492 175.227 176.600 0.199 0.000 0.918 196 E CA -0.670 55.860 56.400 0.216 0.000 0.765 196 E CB 2.012 31.813 29.700 0.168 0.000 1.218 196 E HN 0.564 nan 8.360 nan 0.000 0.425 197 I N 5.467 126.144 120.570 0.178 0.000 2.347 197 I HA 0.040 4.210 4.170 0.000 0.000 0.294 197 I C 1.294 177.461 176.117 0.085 0.000 1.090 197 I CA -0.287 61.095 61.300 0.136 0.000 1.314 197 I CB 0.556 38.630 38.000 0.124 0.000 1.423 197 I HN 0.441 nan 8.210 nan 0.000 0.503 198 K N 3.813 124.240 120.400 0.044 0.000 2.026 198 K HA -0.048 4.272 4.320 0.000 0.000 0.208 198 K C 0.795 177.386 176.600 -0.014 0.000 1.048 198 K CA 0.967 57.236 56.287 -0.031 0.000 0.929 198 K CB -0.094 32.326 32.500 -0.133 0.000 0.713 198 K HN 0.756 nan 8.250 nan 0.000 0.439 199 S N -0.813 114.883 115.700 -0.006 0.000 2.656 199 S HA 0.582 5.052 4.470 0.000 0.000 0.273 199 S C -1.026 173.558 174.600 -0.026 0.000 1.168 199 S CA -0.893 57.284 58.200 -0.039 0.000 0.817 199 S CB 1.965 65.103 63.200 -0.103 0.000 1.146 199 S HN 0.546 nan 8.310 nan 0.000 0.475 200 H N -1.694 117.218 119.070 -0.263 0.000 2.935 200 H HA 0.634 5.190 4.556 0.000 0.000 0.297 200 H C -2.104 173.014 175.328 -0.351 0.000 1.423 200 H CA -0.777 55.046 56.048 -0.374 0.000 1.161 200 H CB 0.339 29.686 29.762 -0.693 0.000 1.841 200 H HN 0.704 nan 8.280 nan 0.000 0.506 201 D N 0.653 120.872 120.400 -0.302 0.000 2.229 201 D HA 0.125 4.765 4.640 0.000 0.000 0.249 201 D C 0.991 177.173 176.300 -0.196 0.000 1.027 201 D CA -0.737 53.108 54.000 -0.259 0.000 0.923 201 D CB 2.262 42.984 40.800 -0.129 0.000 1.174 201 D HN 0.833 nan 8.370 nan 0.000 0.443 202 K N 0.758 121.057 120.400 -0.168 0.000 2.162 202 K HA -0.319 4.001 4.320 0.000 0.000 0.219 202 K C 0.410 177.044 176.600 0.057 0.000 1.038 202 K CA 2.808 59.058 56.287 -0.063 0.000 0.946 202 K CB -0.248 32.228 32.500 -0.040 0.000 0.783 202 K HN 0.673 nan 8.250 nan 0.000 0.470 203 D N -2.328 118.117 120.400 0.076 0.000 2.424 203 D HA 0.031 4.671 4.640 0.000 0.000 0.220 203 D C -0.516 175.964 176.300 0.300 0.000 1.150 203 D CA -0.384 53.721 54.000 0.174 0.000 0.831 203 D CB -0.188 40.657 40.800 0.074 0.000 0.981 203 D HN 0.414 nan 8.370 nan 0.000 0.500 204 Y N -0.771 119.565 120.300 0.060 0.000 4.409 204 Y HA -0.314 4.236 4.550 0.000 0.000 0.228 204 Y C 0.915 176.825 175.900 0.016 0.000 1.108 204 Y CA 0.304 58.395 58.100 -0.015 0.000 1.955 204 Y CB -2.901 35.501 38.460 -0.097 0.000 1.615 204 Y HN 0.136 nan 8.280 nan 0.000 0.665 205 N N 0.271 119.043 118.700 0.119 0.000 2.396 205 N HA -0.047 4.693 4.740 0.000 0.000 0.180 205 N C -0.255 175.295 175.510 0.066 0.000 1.028 205 N CA 1.146 54.259 53.050 0.104 0.000 0.893 205 N CB 0.041 38.564 38.487 0.060 0.000 0.967 205 N HN 0.394 nan 8.380 nan 0.000 0.440 206 N N -0.578 118.125 118.700 0.006 0.000 2.448 206 N HA 0.411 5.151 4.740 0.000 0.000 0.279 206 N C -1.780 173.680 175.510 -0.085 0.000 1.025 206 N CA -0.415 52.616 53.050 -0.033 0.000 0.898 206 N CB 2.304 40.763 38.487 -0.048 0.000 1.303 206 N HN -0.276 nan 8.380 nan 0.000 0.495 207 V N 1.633 121.486 119.914 -0.102 0.000 2.760 207 V HA 0.477 4.597 4.120 0.000 0.000 0.309 207 V C -0.674 175.374 176.094 -0.076 0.000 1.077 207 V CA -0.943 61.269 62.300 -0.147 0.000 0.910 207 V CB 2.124 33.715 31.823 -0.387 0.000 1.008 207 V HN 0.629 nan 8.190 nan 0.000 0.424 208 N N 2.898 121.577 118.700 -0.035 0.000 2.424 208 N HA 0.626 5.366 4.740 0.000 0.000 0.271 208 N C -1.265 174.292 175.510 0.078 0.000 0.985 208 N CA -0.377 52.686 53.050 0.021 0.000 0.921 208 N CB 1.459 39.957 38.487 0.018 0.000 1.149 208 N HN 0.671 nan 8.380 nan 0.000 0.492 209 L N 3.990 125.286 121.223 0.122 0.000 2.333 209 L HA 0.477 4.817 4.340 0.000 0.000 0.280 209 L C -1.193 175.824 176.870 0.245 0.000 1.004 209 L CA -0.477 54.473 54.840 0.183 0.000 0.820 209 L CB 1.026 43.191 42.059 0.177 0.000 1.247 209 L HN 0.667 nan 8.230 nan 0.000 0.416 210 H N 4.194 123.314 119.070 0.084 0.000 2.489 210 H HA 0.453 5.009 4.556 0.000 0.000 0.343 210 H C -1.186 174.208 175.328 0.111 0.000 1.086 210 H CA -0.686 55.406 56.048 0.073 0.000 1.198 210 H CB 2.200 31.996 29.762 0.057 0.000 1.490 210 H HN 0.603 nan 8.280 nan 0.000 0.504 211 E N 2.028 122.298 120.200 0.117 0.000 2.288 211 E HA 0.190 4.540 4.350 0.000 0.000 0.268 211 E C -1.637 175.085 176.600 0.203 0.000 0.885 211 E CA -0.799 55.699 56.400 0.164 0.000 0.767 211 E CB 2.473 32.254 29.700 0.135 0.000 1.220 211 E HN 0.581 nan 8.360 nan 0.000 0.427 212 H N 0.898 120.033 119.070 0.108 0.000 2.966 212 H HA 0.660 5.216 4.556 0.000 0.000 0.347 212 H C -1.995 173.373 175.328 0.066 0.000 1.048 212 H CA -0.264 55.836 56.048 0.086 0.000 1.295 212 H CB 1.391 31.206 29.762 0.088 0.000 1.744 212 H HN 0.541 nan 8.280 nan 0.000 0.513 213 A N 4.008 126.713 122.820 -0.191 0.000 2.498 213 A HA 0.717 5.037 4.320 0.000 0.000 0.298 213 A C -1.266 176.109 177.584 -0.349 0.000 1.075 213 A CA -0.740 51.099 52.037 -0.330 0.000 0.714 213 A CB 1.671 20.508 19.000 -0.272 0.000 1.299 213 A HN 0.718 nan 8.150 nan 0.000 0.407 214 E N 0.312 120.309 120.200 -0.339 0.000 2.291 214 E HA 0.532 4.882 4.350 0.000 0.000 0.276 214 E C -0.651 175.842 176.600 -0.177 0.000 0.896 214 E CA -0.663 55.603 56.400 -0.222 0.000 0.774 214 E CB 2.224 31.817 29.700 -0.179 0.000 1.227 214 E HN 0.944 nan 8.360 nan 0.000 0.413 215 A N 3.471 126.125 122.820 -0.276 0.000 2.316 215 A HA 0.618 4.938 4.320 0.000 0.000 0.284 215 A C -0.509 177.059 177.584 -0.027 0.000 1.115 215 A CA -0.272 51.585 52.037 -0.300 0.000 0.812 215 A CB 0.453 18.877 19.000 -0.960 0.000 1.064 215 A HN 0.744 nan 8.150 nan 0.000 0.489 216 H N -1.062 118.016 119.070 0.012 0.000 3.014 216 H HA 0.422 4.978 4.556 0.000 0.000 0.337 216 H C -0.291 175.212 175.328 0.292 0.000 1.320 216 H CA 0.073 56.173 56.048 0.086 0.000 1.128 216 H CB 1.078 30.853 29.762 0.023 0.000 1.862 216 H HN 0.422 nan 8.280 nan 0.000 0.536 217 S N 0.090 115.963 115.700 0.289 0.000 2.575 217 S HA 0.215 4.685 4.470 0.000 0.000 0.215 217 S C 1.016 175.899 174.600 0.470 0.000 0.966 217 S CA 0.597 59.006 58.200 0.348 0.000 0.911 217 S CB -0.850 62.487 63.200 0.229 0.000 0.780 217 S HN 1.247 nan 8.310 nan 0.000 0.514 218 G N 2.216 111.246 108.800 0.383 0.000 2.462 218 G HA2 -0.167 3.793 3.960 0.000 0.000 0.283 218 G HA3 -0.167 3.793 3.960 0.000 0.000 0.283 218 G C -0.321 174.627 174.900 0.081 0.000 1.043 218 G CA 0.246 45.393 45.100 0.079 0.000 1.300 218 G HN 0.442 nan 8.290 nan 0.000 0.518 219 L N 0.000 121.267 121.223 0.073 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.865 54.840 0.041 0.000 0.813 219 L CB 0.000 42.083 42.059 0.039 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502