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 3ohj_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 V N 1.294 121.172 119.914 -0.061 0.000 3.511 3 V HA -0.154 3.966 4.120 -0.001 0.000 0.502 3 V C -0.347 175.708 176.094 -0.065 0.000 0.682 3 V CA 1.369 63.633 62.300 -0.061 0.000 2.051 3 V CB -0.439 31.368 31.823 -0.027 0.000 2.482 3 V HN 0.704 nan 8.190 nan 0.000 0.508 4 K N 5.160 125.507 120.400 -0.087 0.000 2.201 4 K HA 0.570 4.890 4.320 -0.001 0.000 0.278 4 K C -0.252 176.281 176.600 -0.111 0.000 1.027 4 K CA -0.826 55.369 56.287 -0.154 0.000 0.909 4 K CB 1.340 33.677 32.500 -0.271 0.000 1.062 4 K HN 0.440 nan 8.250 nan 0.000 0.465 5 K N 1.477 121.811 120.400 -0.110 0.000 2.098 5 K HA 0.453 4.773 4.320 -0.001 0.000 0.244 5 K C -0.595 175.919 176.600 -0.144 0.000 1.014 5 K CA -0.201 56.092 56.287 0.011 0.000 0.917 5 K CB 0.413 32.937 32.500 0.040 0.000 1.072 5 K HN 0.261 nan 8.250 nan 0.000 0.477 6 F N 0.173 120.147 119.950 0.040 0.000 2.579 6 F HA 0.443 4.970 4.527 -0.001 0.000 0.324 6 F C 0.458 176.288 175.800 0.049 0.000 1.058 6 F CA -0.962 57.078 58.000 0.067 0.000 0.944 6 F CB 1.337 40.362 39.000 0.042 0.000 1.245 6 F HN 0.110 nan 8.300 nan 0.000 0.477 7 K N 2.117 122.696 120.400 0.299 0.000 2.219 7 K HA 0.219 4.539 4.320 -0.001 0.000 0.258 7 K C -2.264 174.414 176.600 0.131 0.000 1.008 7 K CA -1.392 55.023 56.287 0.213 0.000 0.928 7 K CB 0.326 32.982 32.500 0.260 0.000 0.983 7 K HN 0.209 nan 8.250 nan 0.000 0.484 8 P HA 0.050 nan 4.420 nan 0.000 0.219 8 P C -0.652 176.609 177.300 -0.066 0.000 1.832 8 P CA -0.142 62.885 63.100 -0.122 0.000 1.014 8 P CB -0.483 31.130 31.700 -0.145 0.000 1.939 9 Y N -0.149 120.151 120.300 -0.001 0.000 2.529 9 Y HA 0.231 4.780 4.550 -0.000 0.000 0.290 9 Y C 0.564 176.456 175.900 -0.013 0.000 1.177 9 Y CA -0.249 57.852 58.100 0.001 0.000 1.305 9 Y CB -0.686 37.788 38.460 0.024 0.000 1.047 9 Y HN 0.100 nan 8.280 nan 0.000 0.522 10 T N -2.546 111.816 114.554 -0.321 0.000 2.868 10 T HA 0.510 4.859 4.350 -0.001 0.000 0.306 10 T C -3.202 171.361 174.700 -0.228 0.000 1.224 10 T CA -2.353 59.627 62.100 -0.199 0.000 1.012 10 T CB 2.685 71.439 68.868 -0.190 0.000 1.221 10 T HN -0.185 nan 8.240 nan 0.000 0.499 11 P HA 0.132 nan 4.420 nan 0.000 0.272 11 P C 0.945 178.136 177.300 -0.182 0.000 1.254 11 P CA 1.044 64.038 63.100 -0.176 0.000 0.795 11 P CB 0.526 32.164 31.700 -0.103 0.000 1.022 12 S N -1.306 114.303 115.700 -0.151 0.000 2.194 12 S HA -0.322 4.148 4.470 -0.001 0.000 0.225 12 S C 1.585 176.073 174.600 -0.187 0.000 1.176 12 S CA 1.624 59.760 58.200 -0.107 0.000 1.694 12 S CB -2.108 61.032 63.200 -0.099 0.000 2.249 12 S HN 0.531 nan 8.310 nan 0.000 0.601 13 R N 2.413 122.736 120.500 -0.294 0.000 2.240 13 R HA 0.257 4.596 4.340 -0.001 0.000 0.203 13 R C 2.337 178.466 176.300 -0.285 0.000 1.011 13 R CA 1.273 57.128 56.100 -0.408 0.000 1.007 13 R CB -0.392 29.494 30.300 -0.689 0.000 0.911 13 R HN 0.857 nan 8.270 nan 0.000 0.468 14 R N -1.398 118.907 120.500 -0.325 0.000 2.307 14 R HA 0.009 4.349 4.340 -0.001 0.000 0.199 14 R C 0.594 176.658 176.300 -0.392 0.000 1.000 14 R CA 1.261 57.125 56.100 -0.394 0.000 1.023 14 R CB -0.020 29.923 30.300 -0.595 0.000 0.908 14 R HN 0.284 nan 8.270 nan 0.000 0.473 15 F N -0.686 119.238 119.950 -0.042 0.000 2.819 15 F HA 0.314 4.841 4.527 -0.001 0.000 0.325 15 F C 0.895 176.689 175.800 -0.010 0.000 1.041 15 F CA -1.042 56.944 58.000 -0.023 0.000 1.184 15 F CB 0.481 39.454 39.000 -0.045 0.000 1.019 15 F HN -0.097 nan 8.300 nan 0.000 0.590 16 M N 1.607 121.287 119.600 0.133 0.000 2.251 16 M HA 0.035 4.515 4.480 -0.001 0.000 0.343 16 M C -0.376 176.041 176.300 0.195 0.000 1.245 16 M CA 1.117 56.446 55.300 0.048 0.000 1.061 16 M CB 0.546 33.039 32.600 -0.178 0.000 1.723 16 M HN -0.141 nan 8.290 nan 0.000 0.449 17 T N 4.811 119.470 114.554 0.175 0.000 3.008 17 T HA 0.402 4.752 4.350 -0.001 0.000 0.328 17 T C -1.283 173.528 174.700 0.185 0.000 1.020 17 T CA -0.472 61.756 62.100 0.213 0.000 1.043 17 T CB 0.809 69.747 68.868 0.117 0.000 1.010 17 T HN 0.549 nan 8.240 nan 0.000 0.466 18 V N 4.670 124.757 119.914 0.289 0.000 2.644 18 V HA 0.833 4.952 4.120 -0.001 0.000 0.295 18 V C 0.723 176.802 176.094 -0.025 0.000 1.053 18 V CA -0.517 61.898 62.300 0.191 0.000 0.987 18 V CB 1.047 33.082 31.823 0.354 0.000 1.006 18 V HN 1.040 nan 8.190 nan 0.000 0.472 19 A N 4.396 127.129 122.820 -0.146 0.000 2.555 19 A HA 0.191 4.510 4.320 -0.001 0.000 0.233 19 A C 0.142 177.334 177.584 -0.654 0.000 1.060 19 A CA 0.361 52.186 52.037 -0.353 0.000 0.759 19 A CB -0.121 18.670 19.000 -0.348 0.000 0.995 19 A HN 1.044 nan 8.150 nan 0.000 0.506 20 D N 0.350 120.494 120.400 -0.426 0.000 2.277 20 D HA 0.356 4.996 4.640 -0.001 0.000 0.249 20 D C -0.351 175.741 176.300 -0.346 0.000 1.134 20 D CA -0.063 53.743 54.000 -0.324 0.000 0.863 20 D CB 0.076 40.796 40.800 -0.133 0.000 1.143 20 D HN 0.327 nan 8.370 nan 0.000 0.458 21 F N 1.986 121.965 119.950 0.048 0.000 2.668 21 F HA 0.071 4.598 4.527 -0.001 0.000 0.297 21 F C 2.315 178.136 175.800 0.036 0.000 1.124 21 F CA -0.296 57.736 58.000 0.052 0.000 1.353 21 F CB 0.064 39.090 39.000 0.043 0.000 0.992 21 F HN 0.412 nan 8.300 nan 0.000 0.524 22 S N 0.029 115.807 115.700 0.129 0.000 2.378 22 S HA -0.262 4.208 4.470 -0.001 0.000 0.229 22 S C 1.344 175.997 174.600 0.088 0.000 1.052 22 S CA 1.538 59.790 58.200 0.086 0.000 1.084 22 S CB -0.305 62.921 63.200 0.043 0.000 0.950 22 S HN 0.383 nan 8.310 nan 0.000 0.440 23 E N 0.856 121.110 120.200 0.090 0.000 2.349 23 E HA 0.366 4.715 4.350 -0.001 0.000 0.201 23 E C -0.569 176.077 176.600 0.076 0.000 1.087 23 E CA -0.084 56.357 56.400 0.068 0.000 1.128 23 E CB -0.004 29.725 29.700 0.049 0.000 1.188 23 E HN 0.622 nan 8.360 nan 0.000 0.445 24 I N 1.666 122.293 120.570 0.096 0.000 2.337 24 I HA 0.003 4.173 4.170 -0.001 0.000 0.285 24 I C 0.632 176.777 176.117 0.046 0.000 1.041 24 I CA -0.351 60.998 61.300 0.081 0.000 1.199 24 I CB 1.285 39.350 38.000 0.108 0.000 1.370 24 I HN -0.163 nan 8.210 nan 0.000 0.470 25 T N 6.684 121.257 114.554 0.031 0.000 2.596 25 T HA -0.104 4.246 4.350 -0.001 0.000 0.252 25 T C 0.639 175.345 174.700 0.011 0.000 1.033 25 T CA -0.169 61.940 62.100 0.015 0.000 1.215 25 T CB -0.264 68.606 68.868 0.004 0.000 1.011 25 T HN 0.471 nan 8.240 nan 0.000 0.498 26 K N 4.358 124.763 120.400 0.008 0.000 1.819 26 K HA -0.019 4.301 4.320 -0.001 0.000 0.222 26 K C 0.932 177.531 176.600 -0.002 0.000 1.205 26 K CA 0.576 56.864 56.287 0.002 0.000 1.441 26 K CB -0.735 31.767 32.500 0.002 0.000 0.860 26 K HN 0.544 nan 8.250 nan 0.000 0.354 27 T N 0.002 114.553 114.554 -0.005 0.000 3.400 27 T HA 0.065 4.415 4.350 -0.001 0.000 0.228 27 T C 0.109 174.802 174.700 -0.013 0.000 0.992 27 T CA 0.537 62.638 62.100 0.001 0.000 1.222 27 T CB 0.245 69.124 68.868 0.018 0.000 1.236 27 T HN 0.740 nan 8.240 nan 0.000 0.357 28 E N 0.144 120.326 120.200 -0.030 0.000 3.696 28 E HA -0.128 4.221 4.350 -0.001 0.000 0.237 28 E C -2.231 174.349 176.600 -0.033 0.000 1.177 28 E CA 0.871 57.235 56.400 -0.061 0.000 2.065 28 E CB -2.301 27.358 29.700 -0.070 0.000 1.764 28 E HN 0.465 nan 8.360 nan 0.000 0.383 29 P HA 0.149 nan 4.420 nan 0.000 0.276 29 P C -0.339 176.987 177.300 0.043 0.000 1.244 29 P CA 0.240 63.343 63.100 0.005 0.000 0.801 29 P CB 0.588 32.291 31.700 0.004 0.000 1.006 30 E N 0.731 120.965 120.200 0.057 0.000 2.620 30 E HA 0.113 4.463 4.350 -0.001 0.000 0.255 30 E C 0.030 176.711 176.600 0.135 0.000 1.346 30 E CA -0.413 56.057 56.400 0.117 0.000 1.013 30 E CB 0.175 29.927 29.700 0.086 0.000 1.131 30 E HN 0.328 nan 8.360 nan 0.000 0.608 31 K N 0.822 121.348 120.400 0.211 0.000 2.222 31 K HA 0.080 4.400 4.320 -0.001 0.000 0.243 31 K C -0.334 176.308 176.600 0.071 0.000 1.160 31 K CA -0.062 56.279 56.287 0.090 0.000 1.090 31 K CB -0.161 32.305 32.500 -0.056 0.000 1.694 31 K HN 0.375 nan 8.250 nan 0.000 0.361 32 S N 4.324 120.058 115.700 0.056 0.000 3.129 32 S HA -0.075 4.394 4.470 -0.001 0.000 0.371 32 S C 0.533 175.148 174.600 0.026 0.000 1.196 32 S CA 0.989 59.213 58.200 0.040 0.000 0.989 32 S CB -0.314 62.901 63.200 0.026 0.000 0.695 32 S HN 0.721 nan 8.310 nan 0.000 0.499 33 L N 2.115 123.355 121.223 0.029 0.000 7.635 33 L HA -0.160 4.179 4.340 -0.001 0.000 0.053 33 L C 0.272 177.152 176.870 0.017 0.000 2.167 33 L CA 0.489 55.337 54.840 0.013 0.000 1.164 33 L CB -1.178 40.876 42.059 -0.009 0.000 3.138 33 L HN 0.590 nan 8.230 nan 0.000 1.258 34 V N 4.335 124.243 119.914 -0.011 0.000 2.500 34 V HA 0.113 4.233 4.120 -0.001 0.000 0.267 34 V C 0.258 176.381 176.094 0.049 0.000 0.977 34 V CA 1.159 63.450 62.300 -0.016 0.000 1.151 34 V CB -1.559 30.211 31.823 -0.089 0.000 1.013 34 V HN 0.546 nan 8.190 nan 0.000 0.467 35 K N 4.405 124.854 120.400 0.081 0.000 5.226 35 K HA -0.135 4.184 4.320 -0.001 0.000 0.572 35 K C -2.767 173.893 176.600 0.099 0.000 2.579 35 K CA 0.352 56.699 56.287 0.099 0.000 2.030 35 K CB -1.074 31.521 32.500 0.158 0.000 2.527 35 K HN 0.554 nan 8.250 nan 0.000 0.150 36 P HA 0.519 nan 4.420 nan 0.000 0.289 36 P C -0.635 176.733 177.300 0.113 0.000 1.300 36 P CA -0.730 62.417 63.100 0.078 0.000 0.828 36 P CB 0.967 32.705 31.700 0.063 0.000 1.235 37 L N -0.677 120.652 121.223 0.177 0.000 2.319 37 L HA 0.487 4.827 4.340 -0.001 0.000 0.267 37 L C 0.867 177.816 176.870 0.132 0.000 1.011 37 L CA -1.312 53.618 54.840 0.149 0.000 0.818 37 L CB 1.501 43.664 42.059 0.173 0.000 1.316 37 L HN 0.382 nan 8.230 nan 0.000 0.432 38 K N 2.391 122.841 120.400 0.084 0.000 2.550 38 K HA -0.050 4.270 4.320 -0.001 0.000 0.280 38 K C -0.413 176.234 176.600 0.078 0.000 0.987 38 K CA 0.350 56.679 56.287 0.071 0.000 1.048 38 K CB 0.470 32.997 32.500 0.044 0.000 0.879 38 K HN 0.456 nan 8.250 nan 0.000 0.491 39 K N 3.540 123.992 120.400 0.087 0.000 2.265 39 K HA 0.129 4.448 4.320 -0.001 0.000 0.267 39 K C -1.126 175.495 176.600 0.035 0.000 0.994 39 K CA -0.471 55.853 56.287 0.061 0.000 0.860 39 K CB 1.252 33.824 32.500 0.119 0.000 1.099 39 K HN 0.495 nan 8.250 nan 0.000 0.448 40 T N 3.242 117.798 114.554 0.004 0.000 2.776 40 T HA 0.145 4.495 4.350 -0.001 0.000 0.292 40 T C 0.402 175.110 174.700 0.014 0.000 0.921 40 T CA -0.339 61.765 62.100 0.008 0.000 1.038 40 T CB 0.603 69.468 68.868 -0.005 0.000 0.910 40 T HN 0.719 nan 8.240 nan 0.000 0.536 41 G N 1.833 110.651 108.800 0.029 0.000 2.491 41 G HA2 0.495 4.454 3.960 -0.001 0.000 0.238 41 G HA3 0.495 4.454 3.960 -0.001 0.000 0.238 41 G C 0.192 175.107 174.900 0.025 0.000 1.277 41 G CA -0.371 44.751 45.100 0.036 0.000 0.851 41 G HN 0.955 nan 8.290 nan 0.000 0.573 42 G N 1.582 110.398 108.800 0.026 0.000 2.289 42 G HA2 0.421 4.380 3.960 -0.001 0.000 0.315 42 G HA3 0.421 4.380 3.960 -0.001 0.000 0.315 42 G C 0.313 175.226 174.900 0.022 0.000 1.587 42 G CA -0.371 44.741 45.100 0.021 0.000 0.949 42 G HN 0.821 nan 8.290 nan 0.000 0.626 43 R N 0.897 121.411 120.500 0.023 0.000 2.193 43 R HA 0.103 4.443 4.340 -0.001 0.000 0.213 43 R C 0.894 177.198 176.300 0.007 0.000 1.055 43 R CA 1.005 57.118 56.100 0.022 0.000 0.995 43 R CB -0.285 30.031 30.300 0.027 0.000 0.893 43 R HN 0.476 nan 8.270 nan 0.000 0.459 44 N N 0.551 119.252 118.700 0.002 0.000 2.725 44 N HA 0.136 4.875 4.740 -0.001 0.000 0.312 44 N C -0.369 175.138 175.510 -0.005 0.000 1.295 44 N CA -0.626 52.421 53.050 -0.005 0.000 0.914 44 N CB 0.063 38.545 38.487 -0.008 0.000 1.177 44 N HN 0.167 nan 8.380 nan 0.000 0.601 45 N N -0.514 118.181 118.700 -0.010 0.000 2.835 45 N HA 0.073 4.812 4.740 -0.001 0.000 0.293 45 N C -0.799 174.706 175.510 -0.009 0.000 1.345 45 N CA -0.071 52.973 53.050 -0.011 0.000 0.760 45 N CB -0.799 37.678 38.487 -0.016 0.000 1.130 45 N HN 0.559 nan 8.380 nan 0.000 0.441 46 Q N -0.437 119.357 119.800 -0.010 0.000 2.423 46 Q HA 0.575 4.915 4.340 -0.001 0.000 0.235 46 Q C 0.437 176.432 176.000 -0.007 0.000 1.100 46 Q CA 0.037 55.836 55.803 -0.008 0.000 0.908 46 Q CB 0.627 29.361 28.738 -0.008 0.000 1.312 46 Q HN 0.893 nan 8.270 nan 0.000 0.497 47 G N 1.911 110.708 108.800 -0.006 0.000 3.178 47 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.200 47 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.200 47 G C -0.381 174.516 174.900 -0.005 0.000 1.831 47 G CA -0.809 44.288 45.100 -0.005 0.000 1.470 47 G HN 0.370 nan 8.290 nan 0.000 0.591 48 R N 0.640 121.135 120.500 -0.008 0.000 2.637 48 R HA 0.640 4.980 4.340 -0.001 0.000 0.291 48 R C 0.214 176.507 176.300 -0.012 0.000 0.963 48 R CA -0.951 55.144 56.100 -0.009 0.000 0.901 48 R CB 1.304 31.599 30.300 -0.008 0.000 1.160 48 R HN 0.495 nan 8.270 nan 0.000 0.457 49 I N 2.168 122.728 120.570 -0.016 0.000 2.752 49 I HA -0.112 4.057 4.170 -0.001 0.000 0.289 49 I C 1.297 177.401 176.117 -0.021 0.000 1.197 49 I CA 0.988 62.273 61.300 -0.026 0.000 1.432 49 I CB 0.451 38.421 38.000 -0.050 0.000 1.359 49 I HN 0.724 nan 8.210 nan 0.000 0.571 50 T N 1.780 116.321 114.554 -0.021 0.000 3.144 50 T HA 0.340 4.690 4.350 -0.001 0.000 0.290 50 T C -0.080 174.611 174.700 -0.015 0.000 0.966 50 T CA -0.266 61.820 62.100 -0.025 0.000 0.907 50 T CB 0.078 68.924 68.868 -0.038 0.000 1.152 50 T HN 0.243 nan 8.240 nan 0.000 0.532 51 V N 2.046 121.956 119.914 -0.008 0.000 2.567 51 V HA 0.486 4.605 4.120 -0.001 0.000 0.298 51 V C -0.425 175.645 176.094 -0.040 0.000 1.047 51 V CA -1.181 61.129 62.300 0.017 0.000 0.880 51 V CB 1.914 33.762 31.823 0.042 0.000 1.009 51 V HN 0.328 nan 8.190 nan 0.000 0.429 52 R N 3.307 123.735 120.500 -0.119 0.000 2.707 52 R HA 0.509 4.848 4.340 -0.001 0.000 0.270 52 R C 0.201 176.284 176.300 -0.361 0.000 1.083 52 R CA -0.365 55.401 56.100 -0.555 0.000 1.182 52 R CB 0.050 29.598 30.300 -1.254 0.000 1.084 52 R HN 0.616 nan 8.270 nan 0.000 0.528 53 F N -2.137 117.821 119.950 0.014 0.000 3.069 53 F HA -0.290 4.236 4.527 -0.001 0.000 0.285 53 F C 0.132 175.965 175.800 0.056 0.000 0.827 53 F CA 0.511 58.525 58.000 0.023 0.000 1.108 53 F CB -1.461 37.544 39.000 0.009 0.000 1.252 53 F HN 0.391 nan 8.300 nan 0.000 0.483 54 R N 0.811 121.391 120.500 0.133 0.000 2.573 54 R HA 0.860 5.199 4.340 -0.001 0.000 0.272 54 R C 0.719 177.075 176.300 0.093 0.000 1.009 54 R CA -0.007 56.164 56.100 0.118 0.000 1.059 54 R CB 1.434 31.787 30.300 0.087 0.000 1.112 54 R HN 0.457 nan 8.270 nan 0.000 0.517 55 G N -0.986 107.872 108.800 0.096 0.000 2.326 55 G HA2 0.353 4.313 3.960 -0.001 0.000 0.413 55 G HA3 0.353 4.313 3.960 -0.001 0.000 0.413 55 G C -0.165 174.792 174.900 0.094 0.000 1.444 55 G CA 0.165 45.314 45.100 0.081 0.000 1.002 55 G HN 0.853 nan 8.290 nan 0.000 0.649 56 G N -0.840 108.010 108.800 0.083 0.000 2.697 56 G HA2 0.448 4.408 3.960 -0.001 0.000 0.240 56 G HA3 0.448 4.408 3.960 -0.001 0.000 0.240 56 G C 1.534 176.506 174.900 0.120 0.000 1.346 56 G CA 1.485 46.641 45.100 0.093 0.000 0.887 56 G HN 3.230 nan 8.290 nan 0.000 0.569 57 G N -2.282 106.608 108.800 0.151 0.000 2.721 57 G HA2 0.287 4.246 3.960 -0.001 0.000 0.686 57 G HA3 0.287 4.246 3.960 -0.001 0.000 0.686 57 G C -0.102 174.907 174.900 0.182 0.000 1.236 57 G CA 0.743 45.965 45.100 0.204 0.000 0.786 57 G HN 2.240 nan 8.290 nan 0.000 0.616 58 H N 0.638 119.778 119.070 0.116 0.000 2.983 58 H HA 0.351 4.906 4.556 -0.001 0.000 0.361 58 H C 1.184 176.547 175.328 0.057 0.000 1.145 58 H CA 1.058 57.139 56.048 0.056 0.000 1.404 58 H CB 0.495 30.279 29.762 0.036 0.000 1.356 58 H HN 0.753 nan 8.280 nan 0.000 0.612 59 K N 2.105 122.532 120.400 0.044 0.000 2.295 59 K HA 0.216 4.535 4.320 -0.001 0.000 0.270 59 K C -0.630 176.154 176.600 0.307 0.000 1.011 59 K CA -0.086 56.287 56.287 0.143 0.000 0.953 59 K CB 0.579 33.084 32.500 0.009 0.000 0.956 59 K HN 0.600 nan 8.250 nan 0.000 0.477 60 R N 3.419 124.028 120.500 0.182 0.000 2.538 60 R HA 0.320 4.660 4.340 -0.001 0.000 0.292 60 R C -1.346 175.032 176.300 0.130 0.000 1.008 60 R CA -0.993 55.203 56.100 0.161 0.000 0.896 60 R CB 1.035 31.427 30.300 0.154 0.000 1.187 60 R HN 0.382 nan 8.270 nan 0.000 0.440 61 L N 3.295 124.584 121.223 0.111 0.000 2.350 61 L HA 0.268 4.607 4.340 -0.001 0.000 0.275 61 L C -0.489 176.453 176.870 0.120 0.000 1.099 61 L CA -0.260 54.643 54.840 0.104 0.000 0.808 61 L CB 0.604 42.706 42.059 0.071 0.000 1.149 61 L HN 0.586 nan 8.230 nan 0.000 0.442 62 Y N 3.875 124.190 120.300 0.025 0.000 2.367 62 Y HA 0.358 4.907 4.550 -0.001 0.000 0.342 62 Y C 0.208 176.108 175.900 0.001 0.000 0.979 62 Y CA -0.612 57.494 58.100 0.011 0.000 1.161 62 Y CB 0.464 38.935 38.460 0.018 0.000 1.155 62 Y HN 0.522 nan 8.280 nan 0.000 0.503 63 R N 7.448 127.526 120.500 -0.703 0.000 2.242 63 R HA 0.231 4.570 4.340 -0.001 0.000 0.334 63 R C -0.238 175.485 176.300 -0.962 0.000 1.071 63 R CA -0.432 55.295 56.100 -0.622 0.000 0.922 63 R CB 0.519 30.484 30.300 -0.559 0.000 1.023 63 R HN 0.801 nan 8.270 nan 0.000 0.458 64 I N 6.019 126.330 120.570 -0.431 0.000 2.460 64 I HA 0.045 4.214 4.170 -0.001 0.000 0.297 64 I C 0.153 176.201 176.117 -0.115 0.000 1.139 64 I CA -0.382 60.841 61.300 -0.127 0.000 1.340 64 I CB -0.038 38.042 38.000 0.134 0.000 1.444 64 I HN 0.525 nan 8.210 nan 0.000 0.557 65 I N 5.523 125.950 120.570 -0.237 0.000 2.797 65 I HA 0.474 4.644 4.170 -0.001 0.000 0.310 65 I C -0.674 175.183 176.117 -0.433 0.000 0.990 65 I CA -0.419 60.679 61.300 -0.335 0.000 1.228 65 I CB 1.353 39.041 38.000 -0.521 0.000 1.406 65 I HN 0.500 nan 8.210 nan 0.000 0.534 66 D N 3.078 123.244 120.400 -0.391 0.000 2.317 66 D HA 0.337 4.977 4.640 -0.001 0.000 0.234 66 D C -0.104 176.011 176.300 -0.308 0.000 1.112 66 D CA -0.061 53.765 54.000 -0.290 0.000 0.840 66 D CB 0.175 40.889 40.800 -0.143 0.000 1.078 66 D HN 0.477 nan 8.370 nan 0.000 0.486 67 F N 2.040 121.949 119.950 -0.068 0.000 2.712 67 F HA 0.137 4.664 4.527 -0.001 0.000 0.297 67 F C 0.954 176.682 175.800 -0.121 0.000 1.114 67 F CA -0.469 57.505 58.000 -0.043 0.000 1.305 67 F CB 0.540 39.541 39.000 0.003 0.000 1.086 67 F HN 0.128 nan 8.300 nan 0.000 0.599 68 K N 1.095 121.394 120.400 -0.170 0.000 2.211 68 K HA 0.429 4.748 4.320 -0.001 0.000 0.275 68 K C 0.181 176.353 176.600 -0.713 0.000 1.024 68 K CA -0.646 55.206 56.287 -0.725 0.000 0.887 68 K CB 1.955 33.479 32.500 -1.626 0.000 1.084 68 K HN 0.039 nan 8.250 nan 0.000 0.463 69 R N 1.365 121.542 120.500 -0.539 0.000 2.335 69 R HA 0.030 4.370 4.340 -0.001 0.000 0.210 69 R C 1.117 177.191 176.300 -0.378 0.000 0.892 69 R CA 0.170 56.072 56.100 -0.330 0.000 1.048 69 R CB 0.164 30.442 30.300 -0.037 0.000 1.067 69 R HN 0.901 nan 8.270 nan 0.000 0.524 70 W N 1.346 122.367 121.300 -0.464 0.000 2.611 70 W HA -0.007 4.652 4.660 -0.000 0.000 0.251 70 W C 0.714 177.112 176.519 -0.201 0.000 1.265 70 W CA 0.003 57.078 57.345 -0.451 0.000 1.295 70 W CB -0.400 28.685 29.460 -0.625 0.000 1.129 70 W HN -0.126 nan 8.180 nan 0.000 0.630 71 D N 1.607 121.577 120.400 -0.717 0.000 2.192 71 D HA -0.225 4.415 4.640 -0.001 0.000 0.189 71 D C 0.852 177.061 176.300 -0.151 0.000 1.007 71 D CA 1.918 55.690 54.000 -0.380 0.000 0.859 71 D CB -0.236 40.296 40.800 -0.447 0.000 0.936 71 D HN 0.279 nan 8.370 nan 0.000 0.447 72 K N 0.456 120.755 120.400 -0.168 0.000 3.082 72 K HA 0.204 4.524 4.320 -0.001 0.000 0.203 72 K C -0.610 175.989 176.600 -0.002 0.000 1.177 72 K CA -0.267 55.941 56.287 -0.133 0.000 1.041 72 K CB 1.531 33.833 32.500 -0.329 0.000 1.312 72 K HN -0.021 nan 8.250 nan 0.000 0.526 73 V N -1.033 118.914 119.914 0.055 0.000 2.694 73 V HA 0.148 4.268 4.120 -0.001 0.000 0.306 73 V C 1.328 177.475 176.094 0.088 0.000 1.054 73 V CA 0.307 62.674 62.300 0.113 0.000 1.161 73 V CB 0.100 32.007 31.823 0.141 0.000 0.916 73 V HN 0.824 nan 8.190 nan 0.000 0.490 74 G N 3.483 112.343 108.800 0.100 0.000 2.203 74 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.263 74 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.263 74 G C -0.089 174.858 174.900 0.079 0.000 1.012 74 G CA 0.505 45.651 45.100 0.077 0.000 0.749 74 G HN 0.954 nan 8.290 nan 0.000 0.512 75 I N 2.071 122.708 120.570 0.112 0.000 2.428 75 I HA 0.249 4.418 4.170 -0.001 0.000 0.279 75 I C -1.655 174.602 176.117 0.234 0.000 1.040 75 I CA -2.295 59.092 61.300 0.144 0.000 1.171 75 I CB 1.344 39.414 38.000 0.117 0.000 1.312 75 I HN -0.092 nan 8.210 nan 0.000 0.470 76 P HA 0.138 nan 4.420 nan 0.000 0.270 76 P C -0.596 176.723 177.300 0.032 0.000 1.221 76 P CA -0.023 63.125 63.100 0.080 0.000 0.788 76 P CB 1.126 32.849 31.700 0.039 0.000 0.904 77 A N 0.402 123.119 122.820 -0.171 0.000 2.594 77 A HA 0.524 4.843 4.320 -0.001 0.000 0.295 77 A C -0.822 176.619 177.584 -0.238 0.000 1.071 77 A CA -0.818 50.993 52.037 -0.377 0.000 0.685 77 A CB 1.311 19.565 19.000 -1.244 0.000 1.285 77 A HN 0.506 nan 8.150 nan 0.000 0.405 78 K N 1.384 121.684 120.400 -0.168 0.000 2.201 78 K HA 0.520 4.839 4.320 -0.001 0.000 0.278 78 K C -0.884 175.620 176.600 -0.159 0.000 1.027 78 K CA -0.412 55.810 56.287 -0.109 0.000 0.909 78 K CB 1.075 33.552 32.500 -0.039 0.000 1.062 78 K HN 0.421 nan 8.250 nan 0.000 0.465 79 V N 5.265 125.099 119.914 -0.134 0.000 2.377 79 V HA 0.012 4.131 4.120 -0.001 0.000 0.254 79 V C 1.083 177.079 176.094 -0.165 0.000 1.060 79 V CA 0.438 62.653 62.300 -0.140 0.000 1.068 79 V CB 0.101 31.874 31.823 -0.084 0.000 1.113 79 V HN 0.989 nan 8.190 nan 0.000 0.484 80 A N 4.411 127.058 122.820 -0.290 0.000 2.067 80 A HA 0.642 4.962 4.320 -0.001 0.000 0.217 80 A C 1.048 178.494 177.584 -0.230 0.000 1.156 80 A CA 0.995 52.805 52.037 -0.378 0.000 0.683 80 A CB 0.125 18.492 19.000 -1.056 0.000 0.808 80 A HN 1.300 nan 8.150 nan 0.000 0.455 81 A N -1.316 121.405 122.820 -0.164 0.000 2.586 81 A HA 0.567 4.886 4.320 -0.001 0.000 0.296 81 A C -1.356 176.217 177.584 -0.017 0.000 1.040 81 A CA -0.487 51.507 52.037 -0.073 0.000 0.701 81 A CB 0.232 19.196 19.000 -0.061 0.000 1.277 81 A HN 0.232 nan 8.150 nan 0.000 0.413 82 I N 1.938 122.513 120.570 0.008 0.000 2.382 82 I HA 0.379 4.548 4.170 -0.001 0.000 0.286 82 I C -0.061 176.080 176.117 0.039 0.000 1.002 82 I CA -0.060 61.255 61.300 0.025 0.000 1.135 82 I CB 1.698 39.710 38.000 0.019 0.000 1.288 82 I HN 0.758 nan 8.210 nan 0.000 0.448 83 E N 4.460 124.682 120.200 0.038 0.000 2.299 83 E HA 0.319 4.669 4.350 -0.001 0.000 0.260 83 E C -1.369 175.236 176.600 0.008 0.000 0.944 83 E CA -0.918 55.502 56.400 0.033 0.000 0.815 83 E CB 2.383 32.108 29.700 0.042 0.000 1.252 83 E HN 0.414 nan 8.360 nan 0.000 0.418 84 Y N 1.372 121.613 120.300 -0.098 0.000 2.319 84 Y HA 0.156 4.705 4.550 -0.001 0.000 0.328 84 Y C -0.636 175.174 175.900 -0.151 0.000 1.133 84 Y CA 0.042 58.083 58.100 -0.100 0.000 1.265 84 Y CB 0.866 39.253 38.460 -0.122 0.000 1.218 84 Y HN 0.337 nan 8.280 nan 0.000 0.508 85 D N 8.362 128.371 120.400 -0.653 0.000 2.505 85 D HA 0.260 4.900 4.640 -0.001 0.000 0.250 85 D C -2.175 173.777 176.300 -0.579 0.000 1.164 85 D CA -2.498 51.216 54.000 -0.477 0.000 0.870 85 D CB 2.060 42.617 40.800 -0.404 0.000 1.160 85 D HN 0.357 nan 8.370 nan 0.000 0.549 86 P HA -0.004 nan 4.420 nan 0.000 0.234 86 P C 0.173 177.441 177.300 -0.054 0.000 1.167 86 P CA 0.400 63.458 63.100 -0.070 0.000 0.763 86 P CB 0.458 32.256 31.700 0.163 0.000 0.835 87 N N 0.291 118.942 118.700 -0.082 0.000 2.235 87 N HA 0.080 4.820 4.740 -0.001 0.000 0.209 87 N C 0.714 176.215 175.510 -0.015 0.000 1.122 87 N CA 0.078 53.134 53.050 0.010 0.000 0.845 87 N CB 0.867 39.416 38.487 0.103 0.000 1.004 87 N HN 0.431 nan 8.380 nan 0.000 0.499 88 R N -1.727 118.709 120.500 -0.107 0.000 2.747 88 R HA 0.385 4.724 4.340 -0.001 0.000 0.272 88 R C 0.163 176.337 176.300 -0.209 0.000 1.032 88 R CA -0.607 55.426 56.100 -0.112 0.000 0.896 88 R CB 0.295 30.542 30.300 -0.088 0.000 1.253 88 R HN -0.191 nan 8.270 nan 0.000 0.461 89 S N 0.070 115.618 115.700 -0.252 0.000 2.421 89 S HA 0.138 4.608 4.470 -0.001 0.000 0.224 89 S C 1.235 175.618 174.600 -0.360 0.000 1.035 89 S CA 0.269 58.174 58.200 -0.492 0.000 0.953 89 S CB -0.170 62.635 63.200 -0.658 0.000 0.810 89 S HN 0.747 nan 8.310 nan 0.000 0.497 90 A N 2.797 125.479 122.820 -0.231 0.000 2.429 90 A HA 0.476 4.796 4.320 -0.001 0.000 0.242 90 A C 0.510 177.986 177.584 -0.181 0.000 1.088 90 A CA -0.254 51.681 52.037 -0.170 0.000 0.784 90 A CB 0.211 19.134 19.000 -0.128 0.000 1.038 90 A HN 0.226 nan 8.150 nan 0.000 0.501 91 R N -0.715 119.706 120.500 -0.131 0.000 2.549 91 R HA 0.545 4.885 4.340 -0.001 0.000 0.267 91 R C -0.476 175.747 176.300 -0.128 0.000 1.045 91 R CA -0.708 55.318 56.100 -0.123 0.000 1.115 91 R CB 0.327 30.600 30.300 -0.045 0.000 1.121 91 R HN 0.702 nan 8.270 nan 0.000 0.543 92 I N -1.736 118.745 120.570 -0.147 0.000 2.562 92 I HA 0.664 4.833 4.170 -0.001 0.000 0.301 92 I C -0.238 175.868 176.117 -0.018 0.000 1.003 92 I CA -1.125 60.093 61.300 -0.137 0.000 1.127 92 I CB 1.951 39.754 38.000 -0.329 0.000 1.304 92 I HN 0.491 nan 8.210 nan 0.000 0.446 93 A N 6.014 128.862 122.820 0.047 0.000 2.258 93 A HA 0.578 4.897 4.320 -0.001 0.000 0.316 93 A C -0.478 177.206 177.584 0.167 0.000 1.279 93 A CA -0.625 51.457 52.037 0.075 0.000 0.876 93 A CB 0.654 19.665 19.000 0.020 0.000 1.170 93 A HN 0.903 nan 8.150 nan 0.000 0.520 94 L N 5.114 126.431 121.223 0.158 0.000 2.342 94 L HA 0.406 4.746 4.340 -0.001 0.000 0.285 94 L C -1.307 175.443 176.870 -0.199 0.000 1.095 94 L CA -0.497 54.297 54.840 -0.077 0.000 0.843 94 L CB 0.141 42.118 42.059 -0.135 0.000 1.201 94 L HN 0.673 nan 8.230 nan 0.000 0.445 95 L N 3.040 124.153 121.223 -0.184 0.000 2.329 95 L HA 0.536 4.876 4.340 -0.001 0.000 0.279 95 L C -0.381 176.400 176.870 -0.148 0.000 1.014 95 L CA -0.645 54.055 54.840 -0.234 0.000 0.814 95 L CB 1.096 43.010 42.059 -0.241 0.000 1.257 95 L HN 0.295 nan 8.230 nan 0.000 0.424 96 H N 2.049 121.012 119.070 -0.179 0.000 2.604 96 H HA 0.423 4.978 4.556 -0.001 0.000 0.306 96 H C -0.999 174.235 175.328 -0.156 0.000 1.075 96 H CA -0.524 55.459 56.048 -0.108 0.000 1.357 96 H CB 0.582 30.299 29.762 -0.075 0.000 1.426 96 H HN 0.552 nan 8.280 nan 0.000 0.470 97 Y N 1.352 121.691 120.300 0.065 0.000 2.301 97 Y HA 0.001 4.551 4.550 -0.001 0.000 0.325 97 Y C 1.919 177.823 175.900 0.007 0.000 1.203 97 Y CA -0.526 57.587 58.100 0.022 0.000 1.255 97 Y CB 1.000 39.458 38.460 -0.004 0.000 1.232 97 Y HN 0.413 nan 8.280 nan 0.000 0.501 98 V N -1.212 118.793 119.914 0.152 0.000 2.453 98 V HA -0.280 3.840 4.120 -0.001 0.000 0.252 98 V C 1.696 177.836 176.094 0.076 0.000 1.068 98 V CA 2.082 64.433 62.300 0.085 0.000 1.070 98 V CB -0.381 31.484 31.823 0.069 0.000 0.664 98 V HN 0.812 nan 8.190 nan 0.000 0.461 99 D N 0.992 121.460 120.400 0.113 0.000 2.271 99 D HA -0.045 4.594 4.640 -0.001 0.000 0.207 99 D C 1.934 178.247 176.300 0.021 0.000 0.983 99 D CA 1.960 55.989 54.000 0.048 0.000 0.878 99 D CB -0.241 40.564 40.800 0.009 0.000 0.920 99 D HN 0.743 nan 8.370 nan 0.000 0.479 100 G N 0.261 109.085 108.800 0.040 0.000 2.345 100 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 100 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 100 G C 0.326 175.220 174.900 -0.010 0.000 1.058 100 G CA 0.375 45.470 45.100 -0.009 0.000 0.632 100 G HN 0.572 nan 8.290 nan 0.000 0.508 101 E N 1.794 121.997 120.200 0.005 0.000 2.413 101 E HA 0.466 4.815 4.350 -0.001 0.000 0.263 101 E C 0.068 176.731 176.600 0.106 0.000 1.015 101 E CA 0.129 56.526 56.400 -0.006 0.000 0.916 101 E CB 0.281 29.924 29.700 -0.094 0.000 0.947 101 E HN 0.456 nan 8.360 nan 0.000 0.440 102 K N 4.171 124.608 120.400 0.062 0.000 2.259 102 K HA 0.521 4.841 4.320 -0.001 0.000 0.252 102 K C -0.443 176.178 176.600 0.034 0.000 0.936 102 K CA -0.900 55.454 56.287 0.112 0.000 0.810 102 K CB 1.805 34.339 32.500 0.057 0.000 1.143 102 K HN 0.518 nan 8.250 nan 0.000 0.427 103 R N 1.488 122.022 120.500 0.056 0.000 2.869 103 R HA 0.415 4.755 4.340 -0.001 0.000 0.263 103 R C -0.980 175.258 176.300 -0.103 0.000 1.066 103 R CA -1.013 55.066 56.100 -0.034 0.000 0.960 103 R CB 0.693 31.010 30.300 0.028 0.000 1.221 103 R HN 0.482 nan 8.270 nan 0.000 0.474 104 Y N -0.036 120.228 120.300 -0.059 0.000 2.420 104 Y HA 0.557 5.107 4.550 -0.001 0.000 0.334 104 Y C 0.401 176.226 175.900 -0.124 0.000 1.094 104 Y CA -0.826 57.216 58.100 -0.098 0.000 1.126 104 Y CB 2.048 40.425 38.460 -0.140 0.000 1.217 104 Y HN 0.272 nan 8.280 nan 0.000 0.462 105 I N 4.077 124.698 120.570 0.085 0.000 2.740 105 I HA 0.334 4.504 4.170 -0.001 0.000 0.303 105 I C -0.848 175.264 176.117 -0.008 0.000 1.044 105 I CA -1.258 60.050 61.300 0.014 0.000 1.064 105 I CB 1.614 39.642 38.000 0.047 0.000 1.249 105 I HN 0.553 nan 8.210 nan 0.000 0.433 106 I N 5.837 126.403 120.570 -0.006 0.000 2.471 106 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 106 I C -0.083 176.022 176.117 -0.019 0.000 1.079 106 I CA -0.083 61.205 61.300 -0.019 0.000 1.398 106 I CB 1.095 39.111 38.000 0.027 0.000 1.403 106 I HN 0.621 nan 8.210 nan 0.000 0.530 107 A N 10.278 133.069 122.820 -0.049 0.000 2.438 107 A HA 0.486 4.806 4.320 -0.001 0.000 0.280 107 A C -2.281 175.266 177.584 -0.063 0.000 1.160 107 A CA -1.181 50.839 52.037 -0.029 0.000 0.821 107 A CB -0.747 18.237 19.000 -0.027 0.000 1.101 107 A HN 0.696 nan 8.150 nan 0.000 0.515 108 P HA 0.099 nan 4.420 nan 0.000 0.274 108 P C -0.653 176.662 177.300 0.025 0.000 1.246 108 P CA -0.418 62.684 63.100 0.003 0.000 0.795 108 P CB 0.684 32.561 31.700 0.296 0.000 1.006 109 D N 0.022 120.442 120.400 0.033 0.000 2.339 109 D HA 0.246 4.885 4.640 -0.001 0.000 0.256 109 D C 1.401 177.725 176.300 0.040 0.000 1.214 109 D CA 1.149 55.166 54.000 0.029 0.000 0.877 109 D CB -0.454 40.364 40.800 0.030 0.000 1.111 109 D HN 0.689 nan 8.370 nan 0.000 0.478 110 G N 3.774 112.592 108.800 0.030 0.000 2.194 110 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.236 110 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.236 110 G C 0.513 175.429 174.900 0.027 0.000 0.987 110 G CA -0.023 45.094 45.100 0.028 0.000 0.635 110 G HN 0.547 nan 8.290 nan 0.000 0.520 111 L N 0.511 121.753 121.223 0.032 0.000 2.573 111 L HA 0.354 4.693 4.340 -0.001 0.000 0.290 111 L C 0.413 177.290 176.870 0.012 0.000 1.247 111 L CA 1.436 56.291 54.840 0.025 0.000 0.876 111 L CB 0.757 42.833 42.059 0.029 0.000 1.123 111 L HN 0.533 nan 8.230 nan 0.000 0.505 112 Q N 1.566 121.368 119.800 0.004 0.000 2.389 112 Q HA 0.388 4.728 4.340 -0.001 0.000 0.277 112 Q C -0.833 175.159 176.000 -0.014 0.000 1.082 112 Q CA -0.635 55.167 55.803 -0.001 0.000 0.810 112 Q CB 2.559 31.299 28.738 0.002 0.000 1.374 112 Q HN 0.456 nan 8.270 nan 0.000 0.422 113 V N 2.217 122.122 119.914 -0.016 0.000 2.557 113 V HA 0.232 4.352 4.120 -0.001 0.000 0.301 113 V C 1.331 177.408 176.094 -0.028 0.000 1.026 113 V CA 2.020 64.302 62.300 -0.029 0.000 1.137 113 V CB 0.120 31.930 31.823 -0.022 0.000 0.917 113 V HN 1.067 nan 8.190 nan 0.000 0.484 114 G N 3.116 111.891 108.800 -0.040 0.000 2.213 114 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.226 114 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.226 114 G C 0.315 175.198 174.900 -0.030 0.000 0.992 114 G CA 0.297 45.378 45.100 -0.031 0.000 0.632 114 G HN 0.835 nan 8.290 nan 0.000 0.511 115 Q N 0.561 120.342 119.800 -0.031 0.000 2.373 115 Q HA 0.559 4.899 4.340 -0.001 0.000 0.255 115 Q C 0.288 176.265 176.000 -0.039 0.000 0.980 115 Q CA -0.065 55.722 55.803 -0.026 0.000 0.882 115 Q CB 0.482 29.209 28.738 -0.018 0.000 1.249 115 Q HN 0.440 nan 8.270 nan 0.000 0.438 116 Q N 1.074 120.856 119.800 -0.030 0.000 2.260 116 Q HA 0.605 4.945 4.340 -0.001 0.000 0.238 116 Q C -1.497 174.480 176.000 -0.038 0.000 0.948 116 Q CA -0.373 55.406 55.803 -0.039 0.000 0.895 116 Q CB 1.835 30.560 28.738 -0.021 0.000 1.218 116 Q HN 0.519 nan 8.270 nan 0.000 0.470 117 V N 1.987 121.868 119.914 -0.054 0.000 3.178 117 V HA 0.767 4.887 4.120 -0.001 0.000 0.302 117 V C -1.567 174.517 176.094 -0.016 0.000 1.262 117 V CA -0.549 61.732 62.300 -0.032 0.000 1.030 117 V CB 2.513 34.310 31.823 -0.044 0.000 1.074 117 V HN 0.565 nan 8.190 nan 0.000 0.438 118 V N 2.268 122.204 119.914 0.036 0.000 3.282 118 V HA 0.966 5.086 4.120 -0.001 0.000 0.295 118 V C -1.290 174.878 176.094 0.125 0.000 1.451 118 V CA 0.206 62.558 62.300 0.087 0.000 1.062 118 V CB 2.409 34.278 31.823 0.076 0.000 1.128 118 V HN 1.598 nan 8.190 nan 0.000 0.456 119 A N 1.648 124.568 122.820 0.167 0.000 2.371 119 A HA 1.064 5.383 4.320 -0.001 0.000 0.311 119 A C -0.040 177.696 177.584 0.253 0.000 1.068 119 A CA 0.105 52.282 52.037 0.233 0.000 0.744 119 A CB 1.580 20.722 19.000 0.237 0.000 1.239 119 A HN 2.562 nan 8.150 nan 0.000 0.435 120 G N 1.315 110.308 108.800 0.322 0.000 2.353 120 G HA2 0.370 4.329 3.960 -0.001 0.000 0.308 120 G HA3 0.370 4.329 3.960 -0.001 0.000 0.308 120 G C -2.877 172.077 174.900 0.091 0.000 1.418 120 G CA -0.051 45.205 45.100 0.261 0.000 0.966 120 G HN 0.352 nan 8.290 nan 0.000 0.638 121 P HA 0.019 nan 4.420 nan 0.000 0.217 121 P C 1.478 178.580 177.300 -0.329 0.000 1.150 121 P CA 1.664 64.563 63.100 -0.335 0.000 0.832 121 P CB 0.009 31.328 31.700 -0.634 0.000 0.787 122 D N -0.221 120.065 120.400 -0.189 0.000 2.384 122 D HA -0.072 4.567 4.640 -0.001 0.000 0.222 122 D C 0.537 176.798 176.300 -0.065 0.000 0.976 122 D CA 0.229 54.153 54.000 -0.128 0.000 0.915 122 D CB -0.528 40.230 40.800 -0.070 0.000 0.896 122 D HN 0.057 nan 8.370 nan 0.000 0.523 123 A N 2.058 124.857 122.820 -0.034 0.000 2.409 123 A HA 0.372 4.691 4.320 -0.001 0.000 0.262 123 A C -2.091 175.496 177.584 0.004 0.000 1.113 123 A CA -1.214 50.828 52.037 0.008 0.000 0.790 123 A CB 0.074 19.103 19.000 0.047 0.000 1.046 123 A HN 0.060 nan 8.150 nan 0.000 0.496 124 P HA -0.003 nan 4.420 nan 0.000 0.264 124 P C -0.175 177.135 177.300 0.016 0.000 1.193 124 P CA -0.020 63.085 63.100 0.010 0.000 0.763 124 P CB 0.289 31.995 31.700 0.010 0.000 0.810 125 I N 3.509 124.088 120.570 0.016 0.000 2.532 125 I HA 0.042 4.212 4.170 -0.001 0.000 0.302 125 I C 1.123 177.250 176.117 0.017 0.000 1.176 125 I CA 0.873 62.184 61.300 0.018 0.000 1.975 125 I CB -1.798 36.213 38.000 0.019 0.000 1.536 125 I HN 0.335 nan 8.210 nan 0.000 0.919 126 Q N 1.653 121.464 119.800 0.019 0.000 2.416 126 Q HA 0.443 4.782 4.340 -0.001 0.000 0.279 126 Q C -0.559 175.456 176.000 0.024 0.000 1.101 126 Q CA -0.993 54.822 55.803 0.020 0.000 0.830 126 Q CB 3.376 32.125 28.738 0.018 0.000 1.402 126 Q HN 0.116 nan 8.270 nan 0.000 0.445 127 V N 1.288 121.220 119.914 0.030 0.000 2.584 127 V HA 0.059 4.179 4.120 -0.001 0.000 0.303 127 V C 1.117 177.241 176.094 0.049 0.000 1.035 127 V CA 2.457 64.784 62.300 0.045 0.000 1.172 127 V CB 0.236 32.090 31.823 0.052 0.000 0.896 127 V HN 1.106 nan 8.190 nan 0.000 0.486 128 G N 4.151 112.989 108.800 0.063 0.000 2.159 128 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.227 128 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.227 128 G C 0.053 174.986 174.900 0.055 0.000 0.986 128 G CA -0.081 45.064 45.100 0.074 0.000 0.651 128 G HN 0.618 nan 8.290 nan 0.000 0.523 129 N N 0.709 119.433 118.700 0.040 0.000 2.405 129 N HA 0.711 5.450 4.740 -0.001 0.000 0.299 129 N C 0.082 175.637 175.510 0.075 0.000 1.075 129 N CA 0.502 53.588 53.050 0.059 0.000 0.884 129 N CB 1.759 40.276 38.487 0.050 0.000 1.194 129 N HN 0.671 nan 8.380 nan 0.000 0.491 130 A N 1.943 124.852 122.820 0.148 0.000 2.305 130 A HA 0.779 5.099 4.320 -0.001 0.000 0.322 130 A C -0.880 176.858 177.584 0.256 0.000 1.187 130 A CA -0.290 51.892 52.037 0.242 0.000 0.825 130 A CB 0.228 19.446 19.000 0.362 0.000 1.164 130 A HN 0.517 nan 8.150 nan 0.000 0.498 131 L N 2.195 123.433 121.223 0.024 0.000 2.465 131 L HA 0.532 4.872 4.340 -0.001 0.000 0.257 131 L C -2.683 173.741 176.870 -0.743 0.000 0.988 131 L CA -1.539 53.111 54.840 -0.316 0.000 0.827 131 L CB 2.135 44.154 42.059 -0.067 0.000 1.397 131 L HN 0.358 nan 8.230 nan 0.000 0.410 132 P HA 0.209 nan 4.420 nan 0.000 0.269 132 P C 0.896 178.042 177.300 -0.257 0.000 1.209 132 P CA -0.183 62.583 63.100 -0.557 0.000 0.776 132 P CB 0.639 32.174 31.700 -0.276 0.000 0.876 133 L N 1.900 123.013 121.223 -0.183 0.000 2.042 133 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 133 L C 2.539 179.295 176.870 -0.190 0.000 1.076 133 L CA 1.712 56.473 54.840 -0.131 0.000 0.749 133 L CB -0.566 41.448 42.059 -0.075 0.000 0.893 133 L HN 0.434 nan 8.230 nan 0.000 0.432 134 R N -0.366 119.934 120.500 -0.333 0.000 2.189 134 R HA -0.253 4.087 4.340 -0.001 0.000 0.252 134 R C 1.940 177.964 176.300 -0.460 0.000 1.134 134 R CA 2.244 58.030 56.100 -0.523 0.000 0.954 134 R CB -0.592 29.116 30.300 -0.986 0.000 0.890 134 R HN 0.297 nan 8.270 nan 0.000 0.443 135 F N -0.365 119.535 119.950 -0.084 0.000 2.765 135 F HA 0.169 4.696 4.527 -0.001 0.000 0.302 135 F C 0.391 176.155 175.800 -0.059 0.000 1.111 135 F CA -0.633 57.326 58.000 -0.068 0.000 1.359 135 F CB 0.297 39.252 39.000 -0.076 0.000 1.097 135 F HN -0.121 nan 8.300 nan 0.000 0.577 136 I N 2.060 122.654 120.570 0.041 0.000 2.371 136 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 136 I C -2.094 174.031 176.117 0.014 0.000 1.028 136 I CA -2.373 58.940 61.300 0.023 0.000 1.345 136 I CB 0.053 38.047 38.000 -0.009 0.000 1.407 136 I HN -0.244 nan 8.210 nan 0.000 0.501 137 P HA -0.082 nan 4.420 nan 0.000 0.255 137 P C -0.137 177.167 177.300 0.007 0.000 1.173 137 P CA 0.078 63.188 63.100 0.016 0.000 0.780 137 P CB 0.042 31.752 31.700 0.017 0.000 0.758 138 V N 4.346 124.261 119.914 0.002 0.000 2.752 138 V HA 0.135 4.254 4.120 -0.001 0.000 0.306 138 V C 1.547 177.644 176.094 0.005 0.000 1.099 138 V CA 2.113 64.413 62.300 -0.000 0.000 1.240 138 V CB -0.340 31.482 31.823 -0.003 0.000 0.887 138 V HN 1.006 nan 8.190 nan 0.000 0.499 139 G N 3.489 112.293 108.800 0.007 0.000 2.217 139 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.246 139 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.246 139 G C 0.426 175.333 174.900 0.013 0.000 0.990 139 G CA 0.728 45.834 45.100 0.010 0.000 0.627 139 G HN 1.869 nan 8.290 nan 0.000 0.522 140 T N -0.640 113.921 114.554 0.012 0.000 2.913 140 T HA 0.632 4.981 4.350 -0.001 0.000 0.297 140 T C 0.767 175.477 174.700 0.018 0.000 1.029 140 T CA 0.105 62.214 62.100 0.015 0.000 1.104 140 T CB 1.832 70.707 68.868 0.012 0.000 0.964 140 T HN 1.735 nan 8.240 nan 0.000 0.532 141 V N 1.174 121.103 119.914 0.025 0.000 2.686 141 V HA 0.843 4.963 4.120 -0.001 0.000 0.295 141 V C -0.112 176.002 176.094 0.033 0.000 1.057 141 V CA -0.683 61.638 62.300 0.035 0.000 1.012 141 V CB 0.987 32.838 31.823 0.046 0.000 1.006 141 V HN 0.922 nan 8.190 nan 0.000 0.477 142 V N 4.934 124.872 119.914 0.039 0.000 3.000 142 V HA 0.589 4.708 4.120 -0.001 0.000 0.300 142 V C -0.602 175.521 176.094 0.049 0.000 1.251 142 V CA -0.201 62.098 62.300 -0.002 0.000 0.972 142 V CB 2.116 33.929 31.823 -0.017 0.000 1.065 142 V HN 1.412 nan 8.190 nan 0.000 0.431 143 H N 2.978 122.083 119.070 0.058 0.000 3.160 143 H HA 0.768 5.323 4.556 -0.001 0.000 0.297 143 H C 0.391 175.766 175.328 0.078 0.000 1.605 143 H CA -0.370 55.713 56.048 0.060 0.000 1.418 143 H CB 1.759 31.556 29.762 0.058 0.000 1.846 143 H HN 1.611 nan 8.280 nan 0.000 0.754 144 A N 0.488 123.570 122.820 0.436 0.000 2.261 144 A HA -0.118 4.202 4.320 -0.001 0.000 0.282 144 A C -0.217 177.471 177.584 0.174 0.000 1.403 144 A CA 0.854 53.086 52.037 0.325 0.000 0.753 144 A CB -2.451 16.867 19.000 0.529 0.000 1.125 144 A HN 0.435 nan 8.150 nan 0.000 0.358 145 V N 2.302 122.282 119.914 0.111 0.000 2.481 145 V HA 0.280 4.399 4.120 -0.001 0.000 0.286 145 V C 0.901 177.048 176.094 0.087 0.000 1.042 145 V CA -0.703 61.656 62.300 0.097 0.000 0.928 145 V CB 1.539 33.404 31.823 0.070 0.000 0.986 145 V HN 0.732 nan 8.190 nan 0.000 0.462 146 E N 1.945 122.224 120.200 0.132 0.000 2.409 146 E HA 0.108 4.458 4.350 -0.001 0.000 0.257 146 E C 0.199 176.841 176.600 0.071 0.000 1.150 146 E CA -0.369 56.102 56.400 0.119 0.000 0.942 146 E CB 0.998 30.810 29.700 0.187 0.000 0.979 146 E HN 0.455 nan 8.360 nan 0.000 0.447 147 L N 0.762 122.011 121.223 0.043 0.000 2.519 147 L HA 0.165 4.505 4.340 -0.001 0.000 0.194 147 L C 0.155 177.030 176.870 0.008 0.000 1.072 147 L CA 1.275 56.127 54.840 0.021 0.000 0.845 147 L CB 0.409 42.469 42.059 0.001 0.000 1.138 147 L HN 0.446 nan 8.230 nan 0.000 0.487 148 E N 1.161 121.356 120.200 -0.008 0.000 2.212 148 E HA 0.330 4.679 4.350 -0.001 0.000 0.270 148 E C -2.394 174.170 176.600 -0.061 0.000 0.956 148 E CA -2.401 53.971 56.400 -0.048 0.000 0.825 148 E CB 1.095 30.763 29.700 -0.054 0.000 1.167 148 E HN 0.048 nan 8.360 nan 0.000 0.400 149 P HA -0.022 nan 4.420 nan 0.000 0.271 149 P C -0.418 176.762 177.300 -0.200 0.000 1.216 149 P CA -0.001 62.984 63.100 -0.192 0.000 0.776 149 P CB 0.595 32.079 31.700 -0.360 0.000 0.881 150 K N 0.690 120.910 120.400 -0.299 0.000 3.500 150 K HA -0.178 4.141 4.320 -0.001 0.000 0.313 150 K C 0.691 177.398 176.600 0.178 0.000 1.338 150 K CA 1.157 57.178 56.287 -0.442 0.000 0.963 150 K CB -1.859 30.374 32.500 -0.446 0.000 1.267 150 K HN 0.582 nan 8.250 nan 0.000 0.448 151 K N 0.214 120.721 120.400 0.178 0.000 2.355 151 K HA 0.176 4.495 4.320 -0.001 0.000 0.198 151 K C 0.542 177.257 176.600 0.191 0.000 1.039 151 K CA 0.627 57.011 56.287 0.160 0.000 1.075 151 K CB 0.930 33.467 32.500 0.062 0.000 0.870 151 K HN 0.427 nan 8.250 nan 0.000 0.540 152 G N 0.910 109.876 108.800 0.277 0.000 2.697 152 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.686 152 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.686 152 G C -0.621 174.342 174.900 0.105 0.000 1.179 152 G CA -0.719 44.498 45.100 0.196 0.000 0.765 152 G HN 0.214 nan 8.290 nan 0.000 0.649 153 A N 0.962 123.828 122.820 0.077 0.000 2.546 153 A HA 0.574 4.893 4.320 -0.001 0.000 0.243 153 A C 1.214 178.647 177.584 -0.251 0.000 1.063 153 A CA 1.332 53.342 52.037 -0.044 0.000 0.757 153 A CB 0.219 19.223 19.000 0.006 0.000 0.991 153 A HN 0.942 nan 8.150 nan 0.000 0.503 154 K N 0.987 121.301 120.400 -0.143 0.000 2.589 154 K HA 0.181 4.500 4.320 -0.001 0.000 0.218 154 K C -0.972 175.574 176.600 -0.089 0.000 1.468 154 K CA -0.177 56.021 56.287 -0.147 0.000 1.002 154 K CB 0.337 32.791 32.500 -0.077 0.000 1.200 154 K HN 0.514 nan 8.250 nan 0.000 0.614 155 L N 0.968 122.166 121.223 -0.041 0.000 2.330 155 L HA 0.513 4.853 4.340 -0.001 0.000 0.271 155 L C -0.367 176.518 176.870 0.024 0.000 1.013 155 L CA -0.456 54.383 54.840 -0.003 0.000 0.816 155 L CB 1.437 43.507 42.059 0.019 0.000 1.287 155 L HN 0.243 nan 8.230 nan 0.000 0.435 156 A N 3.050 125.889 122.820 0.031 0.000 1.732 156 A HA -0.207 4.113 4.320 -0.001 0.000 0.232 156 A C 0.745 178.361 177.584 0.054 0.000 1.265 156 A CA 1.178 53.246 52.037 0.051 0.000 0.721 156 A CB -0.888 18.164 19.000 0.088 0.000 1.192 156 A HN 0.778 nan 8.150 nan 0.000 0.250 157 R N 1.064 121.572 120.500 0.014 0.000 2.566 157 R HA 0.401 4.740 4.340 -0.001 0.000 0.388 157 R C 1.491 177.781 176.300 -0.016 0.000 0.989 157 R CA 0.431 56.537 56.100 0.009 0.000 1.164 157 R CB 0.242 30.541 30.300 -0.000 0.000 1.459 157 R HN 0.874 nan 8.270 nan 0.000 0.553 158 A N 1.760 124.569 122.820 -0.017 0.000 1.943 158 A HA 0.590 4.910 4.320 -0.001 0.000 0.213 158 A C 0.753 178.307 177.584 -0.050 0.000 1.181 158 A CA 0.958 52.983 52.037 -0.020 0.000 0.653 158 A CB 0.344 19.351 19.000 0.012 0.000 0.833 158 A HN 0.341 nan 8.150 nan 0.000 0.451 159 A N -3.564 119.232 122.820 -0.039 0.000 1.338 159 A HA 0.520 4.840 4.320 -0.001 0.000 0.355 159 A C 1.088 178.677 177.584 0.009 0.000 0.351 159 A CA 0.269 52.279 52.037 -0.044 0.000 0.387 159 A CB -1.120 17.829 19.000 -0.085 0.000 1.868 159 A HN 2.223 nan 8.150 nan 0.000 0.382 160 G N 1.652 110.453 108.800 0.002 0.000 2.216 160 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.269 160 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.269 160 G C 0.887 175.802 174.900 0.025 0.000 0.981 160 G CA 1.769 46.881 45.100 0.021 0.000 0.658 160 G HN 2.574 nan 8.290 nan 0.000 0.539 161 T N -0.399 114.167 114.554 0.019 0.000 2.899 161 T HA 0.643 4.992 4.350 -0.001 0.000 0.295 161 T C 0.359 175.087 174.700 0.048 0.000 1.033 161 T CA 0.439 62.558 62.100 0.031 0.000 1.084 161 T CB 1.900 70.784 68.868 0.027 0.000 0.979 161 T HN 1.486 nan 8.240 nan 0.000 0.532 162 S N -0.822 114.916 115.700 0.063 0.000 2.661 162 S HA 0.825 5.295 4.470 -0.001 0.000 0.268 162 S C -1.403 173.241 174.600 0.073 0.000 1.162 162 S CA -0.955 57.299 58.200 0.089 0.000 0.817 162 S CB 1.304 64.550 63.200 0.076 0.000 1.141 162 S HN 1.551 nan 8.310 nan 0.000 0.477 163 A N 0.305 123.168 122.820 0.072 0.000 2.566 163 A HA 0.763 5.083 4.320 -0.001 0.000 0.297 163 A C -1.349 176.260 177.584 0.042 0.000 1.059 163 A CA -0.535 51.533 52.037 0.052 0.000 0.691 163 A CB 1.768 20.800 19.000 0.053 0.000 1.282 163 A HN 0.802 nan 8.150 nan 0.000 0.401 164 Q N 1.884 121.703 119.800 0.032 0.000 2.282 164 Q HA 0.575 4.914 4.340 -0.001 0.000 0.260 164 Q C -0.740 175.271 176.000 0.020 0.000 0.964 164 Q CA -0.848 54.971 55.803 0.026 0.000 0.880 164 Q CB 0.954 29.706 28.738 0.023 0.000 1.286 164 Q HN 0.690 nan 8.270 nan 0.000 0.445 165 I N 3.238 123.816 120.570 0.015 0.000 2.496 165 I HA 0.038 4.207 4.170 -0.001 0.000 0.285 165 I C 0.381 176.503 176.117 0.009 0.000 1.080 165 I CA 0.328 61.634 61.300 0.009 0.000 1.404 165 I CB 1.099 39.100 38.000 0.001 0.000 1.403 165 I HN 0.854 nan 8.210 nan 0.000 0.539 166 Q N 3.531 123.336 119.800 0.009 0.000 2.322 166 Q HA 0.383 4.723 4.340 -0.001 0.000 0.250 166 Q C 0.359 176.363 176.000 0.006 0.000 0.853 166 Q CA 0.440 56.249 55.803 0.009 0.000 0.951 166 Q CB 1.345 30.090 28.738 0.012 0.000 1.114 166 Q HN 1.003 nan 8.270 nan 0.000 0.523 167 G N -0.865 107.937 108.800 0.004 0.000 2.341 167 G HA2 0.499 4.458 3.960 -0.001 0.000 0.299 167 G HA3 0.499 4.458 3.960 -0.001 0.000 0.299 167 G C -1.605 173.294 174.900 -0.002 0.000 1.274 167 G CA -0.961 44.140 45.100 0.002 0.000 0.853 167 G HN -0.048 nan 8.290 nan 0.000 0.493 168 R N -0.433 120.065 120.500 -0.002 0.000 2.739 168 R HA 0.588 4.928 4.340 -0.001 0.000 0.271 168 R C -1.616 174.689 176.300 0.007 0.000 1.010 168 R CA -0.837 55.260 56.100 -0.006 0.000 0.897 168 R CB 2.487 32.769 30.300 -0.031 0.000 1.236 168 R HN 0.519 nan 8.270 nan 0.000 0.466 169 E N 1.234 121.446 120.200 0.020 0.000 3.074 169 E HA 0.186 4.535 4.350 -0.001 0.000 0.287 169 E C 0.350 176.968 176.600 0.030 0.000 1.194 169 E CA 0.144 56.566 56.400 0.037 0.000 0.836 169 E CB 1.517 31.260 29.700 0.072 0.000 1.468 169 E HN 0.956 nan 8.360 nan 0.000 0.383 170 G N 3.506 112.297 108.800 -0.014 0.000 2.646 170 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.324 170 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.324 170 G C 0.817 175.647 174.900 -0.118 0.000 1.195 170 G CA 0.861 45.934 45.100 -0.046 0.000 0.976 170 G HN 0.476 nan 8.290 nan 0.000 0.546 171 D N 0.022 120.328 120.400 -0.156 0.000 2.219 171 D HA 0.088 4.728 4.640 -0.001 0.000 0.205 171 D C 0.927 176.801 176.300 -0.709 0.000 0.970 171 D CA 1.085 54.818 54.000 -0.445 0.000 0.851 171 D CB -0.018 40.494 40.800 -0.480 0.000 0.943 171 D HN 0.402 nan 8.370 nan 0.000 0.488 172 Y N -0.499 119.643 120.300 -0.263 0.000 2.453 172 Y HA 0.341 4.890 4.550 -0.001 0.000 0.326 172 Y C 0.547 176.368 175.900 -0.132 0.000 1.186 172 Y CA -1.033 56.945 58.100 -0.204 0.000 1.200 172 Y CB 1.582 39.993 38.460 -0.081 0.000 1.247 172 Y HN -0.318 nan 8.280 nan 0.000 0.482 173 V N 1.989 121.942 119.914 0.065 0.000 3.177 173 V HA 0.677 4.796 4.120 -0.001 0.000 0.319 173 V C -1.048 175.084 176.094 0.064 0.000 1.125 173 V CA -0.964 61.352 62.300 0.027 0.000 1.029 173 V CB 1.960 33.769 31.823 -0.024 0.000 1.119 173 V HN 0.668 nan 8.190 nan 0.000 0.452 174 I N 2.972 123.564 120.570 0.036 0.000 2.439 174 I HA 0.434 4.604 4.170 -0.001 0.000 0.283 174 I C -0.564 175.569 176.117 0.027 0.000 1.023 174 I CA -0.170 61.151 61.300 0.035 0.000 1.100 174 I CB 1.502 39.517 38.000 0.026 0.000 1.238 174 I HN 0.503 nan 8.210 nan 0.000 0.445 175 L N 5.609 126.851 121.223 0.031 0.000 2.344 175 L HA 0.591 4.930 4.340 -0.001 0.000 0.272 175 L C 0.085 176.970 176.870 0.025 0.000 1.035 175 L CA -0.863 53.993 54.840 0.027 0.000 0.807 175 L CB 1.659 43.737 42.059 0.032 0.000 1.237 175 L HN 0.534 nan 8.230 nan 0.000 0.442 176 R N 2.444 122.958 120.500 0.024 0.000 2.265 176 R HA 0.566 4.906 4.340 -0.001 0.000 0.328 176 R C -0.974 175.342 176.300 0.026 0.000 0.969 176 R CA -0.453 55.660 56.100 0.023 0.000 0.832 176 R CB 0.645 30.957 30.300 0.020 0.000 1.139 176 R HN 0.544 nan 8.270 nan 0.000 0.457 177 L N 5.837 127.075 121.223 0.025 0.000 2.468 177 L HA 0.401 4.740 4.340 -0.001 0.000 0.254 177 L C -1.386 175.501 176.870 0.027 0.000 1.171 177 L CA -2.430 52.426 54.840 0.027 0.000 0.809 177 L CB 0.731 42.805 42.059 0.024 0.000 1.155 177 L HN 0.533 nan 8.230 nan 0.000 0.473 178 P HA -0.107 nan 4.420 nan 0.000 0.219 178 P C 1.525 178.839 177.300 0.024 0.000 1.146 178 P CA 0.964 64.081 63.100 0.028 0.000 0.808 178 P CB 0.206 31.925 31.700 0.030 0.000 0.779 179 S N -1.341 114.372 115.700 0.021 0.000 2.374 179 S HA -0.085 4.385 4.470 -0.001 0.000 0.227 179 S C 1.866 176.476 174.600 0.017 0.000 1.037 179 S CA 1.875 60.086 58.200 0.018 0.000 1.024 179 S CB -1.086 62.124 63.200 0.016 0.000 0.861 179 S HN 0.407 nan 8.310 nan 0.000 0.456 180 G N 0.672 109.482 108.800 0.018 0.000 2.218 180 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 180 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 180 G C -0.032 174.877 174.900 0.015 0.000 0.994 180 G CA 0.204 45.314 45.100 0.016 0.000 0.637 180 G HN 0.540 nan 8.290 nan 0.000 0.505 181 E N 0.252 120.461 120.200 0.015 0.000 2.436 181 E HA 0.391 4.740 4.350 -0.001 0.000 0.262 181 E C -0.049 176.560 176.600 0.016 0.000 1.063 181 E CA -0.125 56.284 56.400 0.015 0.000 0.944 181 E CB 0.201 29.910 29.700 0.015 0.000 0.950 181 E HN 0.326 nan 8.360 nan 0.000 0.444 182 L N 4.805 126.037 121.223 0.015 0.000 2.294 182 L HA 0.464 4.804 4.340 -0.001 0.000 0.283 182 L C 0.097 176.979 176.870 0.021 0.000 1.015 182 L CA -0.401 54.449 54.840 0.017 0.000 0.831 182 L CB 1.285 43.352 42.059 0.012 0.000 1.217 182 L HN 0.499 nan 8.230 nan 0.000 0.420 183 R N 2.971 123.487 120.500 0.026 0.000 2.744 183 R HA 0.413 4.753 4.340 -0.001 0.000 0.279 183 R C -1.021 175.300 176.300 0.036 0.000 0.977 183 R CA -0.925 55.195 56.100 0.033 0.000 0.906 183 R CB 2.018 32.337 30.300 0.031 0.000 1.197 183 R HN 0.428 nan 8.270 nan 0.000 0.463 184 K N 3.197 123.620 120.400 0.037 0.000 2.250 184 K HA 0.190 4.510 4.320 -0.001 0.000 0.285 184 K C -0.297 176.318 176.600 0.026 0.000 1.097 184 K CA -0.307 55.996 56.287 0.026 0.000 0.913 184 K CB 1.144 33.617 32.500 -0.045 0.000 1.179 184 K HN 0.230 nan 8.250 nan 0.000 0.462 185 V N 2.233 122.217 119.914 0.116 0.000 2.785 185 V HA 0.069 4.189 4.120 -0.001 0.000 0.300 185 V C 0.443 176.766 176.094 0.383 0.000 1.062 185 V CA -0.790 61.611 62.300 0.168 0.000 1.029 185 V CB 0.923 32.802 31.823 0.093 0.000 1.024 185 V HN 0.723 nan 8.190 nan 0.000 0.477 186 H N 1.525 120.711 119.070 0.194 0.000 2.652 186 H HA 0.335 4.891 4.556 -0.001 0.000 0.349 186 H C 1.321 176.511 175.328 -0.230 0.000 1.099 186 H CA 0.388 56.270 56.048 -0.277 0.000 1.417 186 H CB 1.429 30.890 29.762 -0.501 0.000 1.457 186 H HN 0.740 nan 8.280 nan 0.000 0.568 187 G N 3.173 111.725 108.800 -0.412 0.000 2.513 187 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 187 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 187 G C 1.234 176.121 174.900 -0.021 0.000 1.160 187 G CA 0.655 45.619 45.100 -0.226 0.000 0.767 187 G HN 0.711 nan 8.290 nan 0.000 0.571 188 E N -0.220 120.150 120.200 0.284 0.000 2.463 188 E HA -0.049 4.300 4.350 -0.001 0.000 0.201 188 E C 0.849 177.469 176.600 0.032 0.000 1.045 188 E CA 0.028 56.467 56.400 0.065 0.000 0.872 188 E CB -0.478 29.192 29.700 -0.051 0.000 0.797 188 E HN 0.296 nan 8.360 nan 0.000 0.538 189 C N 1.793 121.129 119.300 0.059 0.000 2.632 189 C HA 0.123 4.582 4.460 -0.001 0.000 0.415 189 C C 0.825 175.906 174.990 0.151 0.000 1.332 189 C CA -0.783 58.297 59.018 0.103 0.000 1.874 189 C CB -1.225 26.567 27.740 0.085 0.000 2.596 189 C HN 0.177 nan 8.230 nan 0.000 0.590 190 Y N 1.332 121.705 120.300 0.121 0.000 2.330 190 Y HA 0.444 4.994 4.550 -0.001 0.000 0.341 190 Y C 0.709 176.678 175.900 0.115 0.000 1.278 190 Y CA 0.708 58.902 58.100 0.158 0.000 1.453 190 Y CB 0.470 39.093 38.460 0.271 0.000 1.342 190 Y HN 0.835 nan 8.280 nan 0.000 0.590 191 A N 0.692 123.634 122.820 0.202 0.000 2.582 191 A HA 0.491 4.810 4.320 -0.001 0.000 0.297 191 A C -0.912 176.691 177.584 0.031 0.000 1.059 191 A CA -0.462 51.633 52.037 0.096 0.000 0.705 191 A CB 0.967 19.985 19.000 0.030 0.000 1.279 191 A HN 0.614 nan 8.150 nan 0.000 0.404 192 T N 0.275 114.764 114.554 -0.107 0.000 2.867 192 T HA 0.577 4.927 4.350 -0.001 0.000 0.282 192 T C 0.129 174.592 174.700 -0.395 0.000 1.000 192 T CA 0.101 62.076 62.100 -0.207 0.000 1.042 192 T CB 0.814 69.615 68.868 -0.112 0.000 0.973 192 T HN 2.100 nan 8.240 nan 0.000 0.465 193 V N 3.985 123.792 119.914 -0.178 0.000 2.637 193 V HA 0.725 4.845 4.120 -0.001 0.000 0.296 193 V C 0.687 176.741 176.094 -0.067 0.000 1.046 193 V CA 1.109 63.346 62.300 -0.105 0.000 1.066 193 V CB -0.210 31.598 31.823 -0.025 0.000 0.968 193 V HN 1.735 nan 8.190 nan 0.000 0.483 194 G N 3.418 112.226 108.800 0.012 0.000 2.373 194 G HA2 0.489 4.449 3.960 -0.001 0.000 0.634 194 G HA3 0.489 4.449 3.960 -0.001 0.000 0.634 194 G C -0.386 174.689 174.900 0.291 0.000 1.267 194 G CA -0.231 44.950 45.100 0.135 0.000 1.008 194 G HN 2.188 nan 8.290 nan 0.000 0.497 195 A N -1.285 121.682 122.820 0.245 0.000 2.330 195 A HA 0.840 5.159 4.320 -0.001 0.000 0.329 195 A C 1.429 179.039 177.584 0.043 0.000 1.135 195 A CA 0.414 52.556 52.037 0.174 0.000 0.817 195 A CB 1.677 20.729 19.000 0.086 0.000 1.269 195 A HN 1.769 nan 8.150 nan 0.000 0.469 196 V N 1.314 121.179 119.914 -0.082 0.000 2.332 196 V HA 0.134 4.254 4.120 -0.001 0.000 0.248 196 V C 1.559 177.575 176.094 -0.131 0.000 1.055 196 V CA 2.071 64.227 62.300 -0.241 0.000 1.038 196 V CB -1.782 29.937 31.823 -0.173 0.000 0.651 196 V HN 2.114 nan 8.190 nan 0.000 0.450 197 G N -0.311 108.458 108.800 -0.051 0.000 2.758 197 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.686 197 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.686 197 G C 0.049 174.933 174.900 -0.027 0.000 1.389 197 G CA 0.106 45.191 45.100 -0.026 0.000 0.845 197 G HN 0.989 nan 8.290 nan 0.000 0.572 198 N N -1.449 117.249 118.700 -0.003 0.000 2.708 198 N HA -0.059 4.680 4.740 -0.001 0.000 0.255 198 N C 1.366 176.896 175.510 0.034 0.000 1.046 198 N CA 1.066 54.123 53.050 0.013 0.000 0.715 198 N CB -0.988 37.496 38.487 -0.003 0.000 0.895 198 N HN 2.038 nan 8.380 nan 0.000 0.545 199 A N 0.191 123.030 122.820 0.033 0.000 2.167 199 A HA -0.050 4.269 4.320 -0.001 0.000 0.214 199 A C 1.540 179.157 177.584 0.056 0.000 1.151 199 A CA 1.040 53.103 52.037 0.043 0.000 0.735 199 A CB 0.113 19.131 19.000 0.030 0.000 0.802 199 A HN 0.562 nan 8.150 nan 0.000 0.467 200 D N -1.395 119.036 120.400 0.052 0.000 2.355 200 D HA -0.032 4.608 4.640 -0.001 0.000 0.218 200 D C 1.454 177.789 176.300 0.058 0.000 1.004 200 D CA 0.522 54.544 54.000 0.037 0.000 0.880 200 D CB -0.215 40.593 40.800 0.014 0.000 0.911 200 D HN 0.678 nan 8.370 nan 0.000 0.528 201 H N 2.415 121.481 119.070 -0.007 0.000 2.319 201 H HA -0.187 4.368 4.556 -0.001 0.000 0.297 201 H C 1.935 177.264 175.328 0.002 0.000 1.097 201 H CA 2.534 58.581 56.048 -0.000 0.000 1.285 201 H CB 0.032 29.795 29.762 0.002 0.000 1.368 201 H HN 0.115 nan 8.280 nan 0.000 0.495 202 K N -0.503 119.847 120.400 -0.083 0.000 2.293 202 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 202 K C 0.806 177.321 176.600 -0.141 0.000 1.045 202 K CA 1.880 58.078 56.287 -0.148 0.000 0.933 202 K CB -0.102 32.376 32.500 -0.037 0.000 0.736 202 K HN 0.280 nan 8.250 nan 0.000 0.463 203 N N 1.365 120.008 118.700 -0.094 0.000 2.268 203 N HA 0.153 4.892 4.740 -0.001 0.000 0.204 203 N C 0.231 175.705 175.510 -0.061 0.000 1.124 203 N CA -0.002 53.011 53.050 -0.063 0.000 0.838 203 N CB 0.060 38.528 38.487 -0.031 0.000 0.994 203 N HN 0.477 nan 8.380 nan 0.000 0.489 204 I N -2.050 118.464 120.570 -0.093 0.000 2.519 204 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 204 I C -0.171 175.918 176.117 -0.047 0.000 1.047 204 I CA -0.642 60.629 61.300 -0.048 0.000 1.381 204 I CB 0.993 38.977 38.000 -0.026 0.000 1.417 204 I HN -0.382 nan 8.210 nan 0.000 0.540 205 V N 7.051 126.960 119.914 -0.009 0.000 2.334 205 V HA 0.206 4.326 4.120 -0.001 0.000 0.281 205 V C 1.001 177.089 176.094 -0.009 0.000 1.016 205 V CA -0.425 61.864 62.300 -0.018 0.000 0.832 205 V CB 1.415 33.235 31.823 -0.004 0.000 0.999 205 V HN 0.826 nan 8.190 nan 0.000 0.439 206 L N 4.160 125.360 121.223 -0.039 0.000 1.990 206 L HA -0.059 4.281 4.340 -0.001 0.000 0.213 206 L C 1.980 178.802 176.870 -0.080 0.000 1.072 206 L CA 2.262 57.068 54.840 -0.057 0.000 0.755 206 L CB -0.472 41.540 42.059 -0.078 0.000 0.889 206 L HN 0.969 nan 8.230 nan 0.000 0.432 207 G N -0.511 108.250 108.800 -0.064 0.000 4.024 207 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.206 207 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.206 207 G C 0.342 175.204 174.900 -0.063 0.000 1.608 207 G CA 0.184 45.263 45.100 -0.034 0.000 1.221 207 G HN 0.386 nan 8.290 nan 0.000 0.623 208 K N 0.930 121.243 120.400 -0.146 0.000 2.416 208 K HA 0.880 5.199 4.320 -0.001 0.000 0.244 208 K C 1.430 177.922 176.600 -0.181 0.000 1.044 208 K CA 0.168 56.361 56.287 -0.157 0.000 0.972 208 K CB 1.677 34.058 32.500 -0.198 0.000 1.286 208 K HN 0.840 nan 8.250 nan 0.000 0.500 209 A N 0.821 123.543 122.820 -0.162 0.000 1.903 209 A HA 0.150 4.470 4.320 -0.001 0.000 0.213 209 A C 1.384 178.841 177.584 -0.212 0.000 1.185 209 A CA 1.038 52.986 52.037 -0.147 0.000 0.628 209 A CB -1.154 17.790 19.000 -0.094 0.000 0.830 209 A HN 0.835 nan 8.150 nan 0.000 0.446 210 G N -1.916 106.718 108.800 -0.276 0.000 2.504 210 G HA2 0.193 4.152 3.960 -0.001 0.000 0.291 210 G HA3 0.193 4.152 3.960 -0.001 0.000 0.291 210 G C 0.700 175.116 174.900 -0.807 0.000 1.345 210 G CA 1.133 45.947 45.100 -0.478 0.000 1.090 210 G HN 0.832 nan 8.290 nan 0.000 0.591 211 R N -2.747 116.738 120.500 -1.692 0.000 1.196 211 R HA -0.270 4.069 4.340 -0.001 0.000 0.018 211 R C 2.315 178.376 176.300 -0.399 0.000 0.961 211 R CA 2.583 57.934 56.100 -1.249 0.000 1.985 211 R CB -1.800 28.006 30.300 -0.823 0.000 0.134 211 R HN 0.508 nan 8.270 nan 0.000 0.731 212 S N -0.303 115.229 115.700 -0.279 0.000 2.402 212 S HA -0.115 4.354 4.470 -0.001 0.000 0.233 212 S C 1.545 176.119 174.600 -0.044 0.000 1.030 212 S CA 1.486 59.624 58.200 -0.103 0.000 1.003 212 S CB -0.210 62.934 63.200 -0.093 0.000 0.813 212 S HN 0.338 nan 8.310 nan 0.000 0.477 213 R N 0.430 120.858 120.500 -0.122 0.000 2.057 213 R HA 0.011 4.351 4.340 -0.001 0.000 0.229 213 R C 1.953 178.365 176.300 0.187 0.000 1.136 213 R CA 1.102 57.213 56.100 0.018 0.000 0.952 213 R CB -1.208 29.094 30.300 0.003 0.000 0.848 213 R HN 0.520 nan 8.270 nan 0.000 0.430 214 W N 1.239 122.586 121.300 0.079 0.000 2.331 214 W HA -0.104 4.556 4.660 -0.000 0.000 0.291 214 W C 1.806 178.397 176.519 0.119 0.000 1.214 214 W CA 0.499 57.908 57.345 0.107 0.000 1.228 214 W CB -1.045 28.482 29.460 0.111 0.000 1.135 214 W HN 0.057 nan 8.180 nan 0.000 0.537 215 L N 0.209 121.607 121.223 0.291 0.000 2.610 215 L HA 0.183 4.523 4.340 -0.001 0.000 0.232 215 L C 1.751 178.729 176.870 0.181 0.000 1.149 215 L CA 0.841 55.811 54.840 0.218 0.000 0.872 215 L CB -1.155 41.001 42.059 0.161 0.000 0.992 215 L HN 0.231 nan 8.230 nan 0.000 0.447 216 G N 1.168 110.078 108.800 0.183 0.000 2.160 216 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.244 216 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.244 216 G C 0.142 175.123 174.900 0.135 0.000 1.022 216 G CA -0.317 44.875 45.100 0.154 0.000 0.741 216 G HN 0.442 nan 8.290 nan 0.000 0.508 217 R N 0.761 121.336 120.500 0.125 0.000 2.215 217 R HA 0.407 4.747 4.340 -0.001 0.000 0.337 217 R C 0.580 176.950 176.300 0.116 0.000 1.010 217 R CA -0.700 55.476 56.100 0.126 0.000 0.871 217 R CB 1.031 31.394 30.300 0.104 0.000 1.134 217 R HN 0.323 nan 8.270 nan 0.000 0.477 218 R N 2.931 123.523 120.500 0.154 0.000 2.582 218 R HA 0.207 4.546 4.340 -0.001 0.000 0.271 218 R C -1.929 174.454 176.300 0.137 0.000 1.078 218 R CA -1.703 54.486 56.100 0.148 0.000 1.127 218 R CB 0.099 30.507 30.300 0.180 0.000 1.038 218 R HN 0.355 nan 8.270 nan 0.000 0.500 219 P HA -0.119 nan 4.420 nan 0.000 0.266 219 P C -0.984 176.210 177.300 -0.177 0.000 1.186 219 P CA 0.597 63.688 63.100 -0.014 0.000 0.767 219 P CB 0.436 32.134 31.700 -0.003 0.000 0.820 220 H N 0.679 119.474 119.070 -0.458 0.000 2.466 220 H HA 0.525 5.080 4.556 -0.001 0.000 0.338 220 H C -0.929 174.018 175.328 -0.635 0.000 1.091 220 H CA -1.006 54.428 56.048 -1.024 0.000 1.207 220 H CB 1.365 30.706 29.762 -0.702 0.000 1.466 220 H HN 0.221 nan 8.280 nan 0.000 0.493 221 V N 6.014 125.553 119.914 -0.625 0.000 2.495 221 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 221 V C -0.443 175.621 176.094 -0.049 0.000 1.031 221 V CA -0.847 61.355 62.300 -0.164 0.000 0.871 221 V CB 1.303 33.082 31.823 -0.074 0.000 0.988 221 V HN 0.873 nan 8.190 nan 0.000 0.432 222 R N 4.652 125.134 120.500 -0.030 0.000 2.489 222 R HA 0.275 4.614 4.340 -0.001 0.000 0.287 222 R C 1.595 177.793 176.300 -0.171 0.000 1.053 222 R CA 0.617 56.685 56.100 -0.053 0.000 1.036 222 R CB 0.870 31.134 30.300 -0.060 0.000 0.966 222 R HN 1.034 nan 8.270 nan 0.000 0.432 223 G N 2.861 111.437 108.800 -0.373 0.000 2.672 223 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 223 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 223 G C 0.354 174.941 174.900 -0.523 0.000 1.238 223 G CA 0.829 45.268 45.100 -1.101 0.000 0.791 223 G HN 0.722 nan 8.290 nan 0.000 0.606 224 A N -0.538 122.128 122.820 -0.256 0.000 2.444 224 A HA 0.607 4.926 4.320 -0.001 0.000 0.287 224 A C 1.034 178.555 177.584 -0.105 0.000 1.195 224 A CA 1.125 53.096 52.037 -0.110 0.000 0.858 224 A CB -0.323 18.626 19.000 -0.084 0.000 1.117 224 A HN 2.009 nan 8.150 nan 0.000 0.521 225 A N 2.184 124.953 122.820 -0.086 0.000 2.742 225 A HA 0.022 4.342 4.320 -0.001 0.000 0.213 225 A C 0.416 177.966 177.584 -0.057 0.000 2.708 225 A CA 0.558 52.555 52.037 -0.068 0.000 1.630 225 A CB -1.650 17.306 19.000 -0.074 0.000 0.208 225 A HN 0.639 nan 8.150 nan 0.000 0.546 226 M N -0.213 119.345 119.600 -0.069 0.000 2.653 226 M HA 0.492 4.971 4.480 -0.001 0.000 0.262 226 M C 0.054 176.342 176.300 -0.019 0.000 1.002 226 M CA -0.712 54.565 55.300 -0.038 0.000 1.084 226 M CB 0.671 33.252 32.600 -0.032 0.000 1.511 226 M HN 0.369 nan 8.290 nan 0.000 0.612 227 N N -0.665 118.033 118.700 -0.003 0.000 2.457 227 N HA 0.355 5.095 4.740 -0.001 0.000 0.290 227 N C -2.330 173.188 175.510 0.013 0.000 1.232 227 N CA -1.369 51.682 53.050 0.002 0.000 0.852 227 N CB 1.124 39.611 38.487 -0.000 0.000 1.313 227 N HN 0.198 nan 8.380 nan 0.000 0.522 228 P HA -0.180 nan 4.420 nan 0.000 0.216 228 P C 1.124 178.425 177.300 0.000 0.000 1.150 228 P CA 1.032 64.139 63.100 0.012 0.000 0.843 228 P CB 0.131 31.835 31.700 0.007 0.000 0.787 229 V N -0.846 119.066 119.914 -0.004 0.000 2.469 229 V HA -0.231 3.889 4.120 -0.001 0.000 0.251 229 V C 1.686 177.766 176.094 -0.023 0.000 1.064 229 V CA 2.168 64.461 62.300 -0.012 0.000 1.066 229 V CB -1.397 30.421 31.823 -0.008 0.000 0.667 229 V HN 0.121 nan 8.190 nan 0.000 0.461 230 D N -1.865 118.528 120.400 -0.011 0.000 2.305 230 D HA 0.098 4.737 4.640 -0.001 0.000 0.206 230 D C 0.742 177.023 176.300 -0.032 0.000 0.974 230 D CA 0.874 54.863 54.000 -0.019 0.000 0.871 230 D CB 0.253 41.058 40.800 0.007 0.000 0.947 230 D HN 0.565 nan 8.370 nan 0.000 0.516 231 H N -1.737 117.247 119.070 -0.142 0.000 3.060 231 H HA 0.125 4.680 4.556 -0.001 0.000 0.330 231 H C -2.180 173.049 175.328 -0.165 0.000 1.305 231 H CA -0.988 54.936 56.048 -0.207 0.000 1.209 231 H CB 2.261 31.904 29.762 -0.198 0.000 1.913 231 H HN -0.361 nan 8.280 nan 0.000 0.534 232 P HA -0.097 nan 4.420 nan 0.000 0.211 232 P C 0.040 177.486 177.300 0.243 0.000 1.179 232 P CA 1.420 64.507 63.100 -0.021 0.000 0.910 232 P CB 0.058 31.616 31.700 -0.237 0.000 0.785 233 H N -1.215 118.058 119.070 0.338 0.000 2.730 233 H HA 0.401 4.957 4.556 -0.001 0.000 0.376 233 H C 0.712 176.039 175.328 -0.001 0.000 1.299 233 H CA -0.206 55.870 56.048 0.047 0.000 1.447 233 H CB -0.254 29.421 29.762 -0.145 0.000 1.493 233 H HN 0.245 nan 8.280 nan 0.000 0.619 234 G N -0.857 107.985 108.800 0.071 0.000 2.885 234 G HA2 0.325 4.284 3.960 -0.001 0.000 0.685 234 G HA3 0.325 4.284 3.960 -0.001 0.000 0.685 234 G C 0.152 175.063 174.900 0.019 0.000 1.216 234 G CA -0.383 44.727 45.100 0.017 0.000 0.790 234 G HN 1.208 nan 8.290 nan 0.000 0.631 235 G N 0.809 109.610 108.800 0.001 0.000 2.552 235 G HA2 0.414 4.374 3.960 -0.001 0.000 0.265 235 G HA3 0.414 4.374 3.960 -0.001 0.000 0.265 235 G C 2.013 176.911 174.900 -0.003 0.000 1.234 235 G CA 1.788 46.887 45.100 -0.000 0.000 0.944 235 G HN 3.041 nan 8.290 nan 0.000 0.568 236 G N -0.613 108.186 108.800 -0.002 0.000 2.422 236 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.301 236 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.301 236 G C 0.371 175.265 174.900 -0.010 0.000 0.981 236 G CA 1.849 46.946 45.100 -0.004 0.000 0.994 236 G HN 0.915 nan 8.290 nan 0.000 0.514 237 E N -0.901 119.293 120.200 -0.011 0.000 2.446 237 E HA 0.650 5.000 4.350 -0.001 0.000 0.251 237 E C 0.851 177.443 176.600 -0.015 0.000 1.087 237 E CA 0.055 56.446 56.400 -0.015 0.000 0.937 237 E CB 1.345 31.036 29.700 -0.016 0.000 1.254 237 E HN 1.228 nan 8.360 nan 0.000 0.479 238 G N 1.430 110.219 108.800 -0.017 0.000 2.610 238 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.136 238 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.136 238 G C -0.184 174.703 174.900 -0.022 0.000 1.070 238 G CA -0.236 44.853 45.100 -0.017 0.000 0.812 238 G HN 0.344 nan 8.290 nan 0.000 0.495 239 R N -2.147 118.337 120.500 -0.026 0.000 3.169 239 R HA 0.072 4.412 4.340 -0.001 0.000 0.589 239 R C 0.051 176.330 176.300 -0.035 0.000 0.903 239 R CA 1.590 57.670 56.100 -0.032 0.000 1.755 239 R CB -1.139 29.142 30.300 -0.032 0.000 1.999 239 R HN 2.292 nan 8.270 nan 0.000 0.586 240 A N 1.934 124.726 122.820 -0.046 0.000 2.605 240 A HA 0.649 4.969 4.320 -0.001 0.000 0.294 240 A C -2.551 174.990 177.584 -0.072 0.000 1.062 240 A CA -0.858 51.148 52.037 -0.051 0.000 0.682 240 A CB 1.951 20.924 19.000 -0.046 0.000 1.278 240 A HN 0.500 nan 8.150 nan 0.000 0.410 241 P HA 0.579 nan 4.420 nan 0.000 0.206 241 P C 0.376 177.603 177.300 -0.122 0.000 1.849 241 P CA -0.438 62.605 63.100 -0.095 0.000 1.229 241 P CB 1.035 32.696 31.700 -0.066 0.000 1.673 242 R N 1.787 122.167 120.500 -0.200 0.000 3.692 242 R HA -0.277 4.062 4.340 -0.001 0.000 0.302 242 R C 1.288 177.529 176.300 -0.098 0.000 0.595 242 R CA 3.226 59.169 56.100 -0.261 0.000 1.154 242 R CB -2.036 28.095 30.300 -0.283 0.000 0.832 242 R HN 0.658 nan 8.270 nan 0.000 0.575 243 G N 0.571 109.333 108.800 -0.063 0.000 2.168 243 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.197 243 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.197 243 G C -0.179 174.720 174.900 -0.002 0.000 0.997 243 G CA 0.701 45.788 45.100 -0.022 0.000 0.658 243 G HN 0.729 nan 8.290 nan 0.000 0.513 244 R N -1.129 119.367 120.500 -0.006 0.000 1.324 244 R HA -0.043 4.296 4.340 -0.001 0.000 0.434 244 R C -3.072 173.256 176.300 0.047 0.000 1.325 244 R CA 0.518 56.626 56.100 0.014 0.000 1.172 244 R CB -1.673 28.633 30.300 0.010 0.000 3.276 244 R HN 0.270 nan 8.270 nan 0.000 0.517 245 P HA 0.446 nan 4.420 nan 0.000 0.290 245 P C -2.613 174.757 177.300 0.116 0.000 1.283 245 P CA -1.738 61.399 63.100 0.062 0.000 0.869 245 P CB 0.766 32.502 31.700 0.060 0.000 1.100 246 P HA 0.204 nan 4.420 nan 0.000 0.260 246 P C -0.810 176.634 177.300 0.239 0.000 1.172 246 P CA 0.787 64.043 63.100 0.260 0.000 0.760 246 P CB 0.029 31.819 31.700 0.149 0.000 0.773 247 A N 2.817 125.770 122.820 0.222 0.000 2.486 247 A HA 0.736 5.055 4.320 -0.001 0.000 0.289 247 A C -0.056 177.259 177.584 -0.447 0.000 1.176 247 A CA -0.422 51.526 52.037 -0.148 0.000 0.757 247 A CB 1.070 19.960 19.000 -0.184 0.000 1.337 247 A HN 0.478 nan 8.150 nan 0.000 0.423 248 S N -0.228 115.025 115.700 -0.745 0.000 2.652 248 S HA 0.503 4.973 4.470 -0.001 0.000 0.270 248 S C -2.089 171.811 174.600 -1.167 0.000 1.243 248 S CA -0.948 56.642 58.200 -1.017 0.000 0.999 248 S CB 0.814 62.886 63.200 -1.880 0.000 0.973 248 S HN 0.348 nan 8.310 nan 0.000 0.544 249 P HA -0.042 nan 4.420 nan 0.000 0.223 249 P C 0.636 177.203 177.300 -1.221 0.000 1.144 249 P CA 1.044 63.201 63.100 -1.572 0.000 0.783 249 P CB -0.041 30.728 31.700 -1.551 0.000 0.771 250 W N -1.335 119.627 121.300 -0.564 0.000 3.077 250 W HA 0.357 5.016 4.660 -0.001 0.000 0.266 250 W C 1.406 177.726 176.519 -0.331 0.000 1.300 250 W CA 0.997 58.131 57.345 -0.351 0.000 1.586 250 W CB -0.678 28.701 29.460 -0.135 0.000 1.103 250 W HN 0.177 nan 8.180 nan 0.000 0.652 251 G N -0.425 108.144 108.800 -0.385 0.000 2.284 251 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.201 251 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.201 251 G C 0.067 174.905 174.900 -0.103 0.000 0.998 251 G CA -0.223 44.755 45.100 -0.202 0.000 0.651 251 G HN 0.151 nan 8.290 nan 0.000 0.489 252 W N 2.200 123.547 121.300 0.079 0.000 2.261 252 W HA 0.714 5.374 4.660 -0.001 0.000 0.323 252 W C 0.251 176.810 176.519 0.066 0.000 1.243 252 W CA -0.938 56.451 57.345 0.074 0.000 1.210 252 W CB 0.142 29.655 29.460 0.087 0.000 1.149 252 W HN 0.206 nan 8.180 nan 0.000 0.562 253 Q N 1.323 121.332 119.800 0.349 0.000 2.395 253 Q HA 0.036 4.375 4.340 -0.001 0.000 0.271 253 Q C 0.720 176.951 176.000 0.385 0.000 1.026 253 Q CA 0.534 56.488 55.803 0.251 0.000 0.900 253 Q CB 1.078 29.924 28.738 0.180 0.000 1.266 253 Q HN 0.631 nan 8.270 nan 0.000 0.430 254 T N -0.311 114.404 114.554 0.270 0.000 3.058 254 T HA 0.084 4.433 4.350 -0.001 0.000 0.278 254 T C -0.470 174.355 174.700 0.209 0.000 0.974 254 T CA -0.361 61.931 62.100 0.320 0.000 0.893 254 T CB 0.391 69.402 68.868 0.238 0.000 1.138 254 T HN 0.439 nan 8.240 nan 0.000 0.529 255 K N 1.006 121.499 120.400 0.155 0.000 2.457 255 K HA 0.763 5.082 4.320 -0.001 0.000 0.226 255 K C 1.032 177.687 176.600 0.092 0.000 1.114 255 K CA -0.335 56.017 56.287 0.109 0.000 1.089 255 K CB 0.228 32.778 32.500 0.084 0.000 1.739 255 K HN 0.151 nan 8.250 nan 0.000 0.473 256 G N 0.669 109.525 108.800 0.093 0.000 2.352 256 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.204 256 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.204 256 G C -0.296 174.644 174.900 0.065 0.000 1.004 256 G CA -0.411 44.730 45.100 0.069 0.000 0.648 256 G HN 0.472 nan 8.290 nan 0.000 0.491 257 L N 2.556 123.831 121.223 0.087 0.000 2.791 257 L HA 0.164 4.503 4.340 -0.001 0.000 0.276 257 L C 0.758 177.650 176.870 0.036 0.000 1.136 257 L CA 0.286 55.169 54.840 0.073 0.000 1.008 257 L CB 0.004 42.131 42.059 0.114 0.000 1.348 257 L HN 0.212 nan 8.230 nan 0.000 0.476 258 K N 2.885 123.295 120.400 0.017 0.000 2.524 258 K HA -0.067 4.253 4.320 -0.001 0.000 0.279 258 K C 0.784 177.363 176.600 -0.034 0.000 0.993 258 K CA 0.248 56.532 56.287 -0.006 0.000 1.030 258 K CB 0.834 33.331 32.500 -0.004 0.000 0.891 258 K HN 0.560 nan 8.250 nan 0.000 0.488 259 T N 1.865 116.384 114.554 -0.058 0.000 2.959 259 T HA 0.011 4.360 4.350 -0.001 0.000 0.254 259 T C 0.287 174.932 174.700 -0.092 0.000 1.003 259 T CA -0.139 61.898 62.100 -0.105 0.000 0.950 259 T CB 0.243 69.012 68.868 -0.165 0.000 1.090 259 T HN 0.549 nan 8.240 nan 0.000 0.503 260 R N 2.765 123.229 120.500 -0.061 0.000 2.623 260 R HA 0.150 4.489 4.340 -0.001 0.000 0.271 260 R C 0.146 176.419 176.300 -0.045 0.000 1.043 260 R CA -0.216 55.854 56.100 -0.050 0.000 1.083 260 R CB 0.455 30.736 30.300 -0.032 0.000 0.974 260 R HN 0.240 nan 8.270 nan 0.000 0.436 261 K N 3.337 123.711 120.400 -0.043 0.000 2.237 261 K HA 0.077 4.396 4.320 -0.001 0.000 0.270 261 K C 0.572 177.156 176.600 -0.027 0.000 1.015 261 K CA -0.592 55.673 56.287 -0.037 0.000 0.949 261 K CB 1.282 33.760 32.500 -0.038 0.000 0.976 261 K HN 0.691 nan 8.250 nan 0.000 0.472 262 R N 1.741 122.227 120.500 -0.024 0.000 2.055 262 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 262 R C 1.210 177.498 176.300 -0.021 0.000 1.135 262 R CA 1.072 57.160 56.100 -0.021 0.000 0.959 262 R CB 0.095 30.384 30.300 -0.019 0.000 0.854 262 R HN 0.663 nan 8.270 nan 0.000 0.431 263 R N 0.997 121.485 120.500 -0.020 0.000 2.535 263 R HA 0.067 4.407 4.340 -0.001 0.000 0.233 263 R C -0.115 176.176 176.300 -0.015 0.000 1.202 263 R CA 0.068 56.156 56.100 -0.019 0.000 1.205 263 R CB 0.023 30.313 30.300 -0.017 0.000 1.153 263 R HN 0.058 nan 8.270 nan 0.000 0.512 264 K N 0.924 121.317 120.400 -0.013 0.000 2.436 264 K HA 0.008 4.327 4.320 -0.001 0.000 0.275 264 K C -1.616 174.987 176.600 0.005 0.000 0.999 264 K CA -1.365 54.921 56.287 -0.001 0.000 0.980 264 K CB 0.872 33.373 32.500 0.002 0.000 0.919 264 K HN -0.158 nan 8.250 nan 0.000 0.484 265 P HA -0.099 nan 4.420 nan 0.000 0.216 265 P C -0.360 176.997 177.300 0.096 0.000 1.150 265 P CA 0.921 64.049 63.100 0.047 0.000 0.837 265 P CB 0.233 31.977 31.700 0.074 0.000 0.786 266 S N -0.136 115.640 115.700 0.127 0.000 2.559 266 S HA 0.264 4.734 4.470 -0.001 0.000 0.282 266 S C 0.277 174.922 174.600 0.075 0.000 1.336 266 S CA 0.330 58.642 58.200 0.187 0.000 1.037 266 S CB -0.267 63.000 63.200 0.111 0.000 0.853 266 S HN 0.171 nan 8.310 nan 0.000 0.523 267 S N 0.776 116.509 115.700 0.056 0.000 3.000 267 S HA -0.029 4.441 4.470 -0.001 0.000 0.826 267 S C 0.451 174.885 174.600 -0.276 0.000 0.910 267 S CA -0.399 57.760 58.200 -0.070 0.000 1.391 267 S CB -0.298 62.861 63.200 -0.069 0.000 0.990 267 S HN 0.916 nan 8.310 nan 0.000 0.237 268 R N -0.910 119.424 120.500 -0.276 0.000 4.010 268 R HA -0.258 4.081 4.340 -0.001 0.000 0.409 268 R C 0.506 176.470 176.300 -0.560 0.000 1.120 268 R CA 2.354 58.185 56.100 -0.447 0.000 1.244 268 R CB -1.971 27.937 30.300 -0.653 0.000 1.799 268 R HN 0.618 nan 8.270 nan 0.000 0.559 269 F N -0.448 119.427 119.950 -0.125 0.000 2.819 269 F HA 0.288 4.815 4.527 -0.001 0.000 0.325 269 F C 0.691 176.428 175.800 -0.105 0.000 1.041 269 F CA -0.919 56.983 58.000 -0.162 0.000 1.184 269 F CB 0.673 39.575 39.000 -0.164 0.000 1.019 269 F HN -0.108 nan 8.300 nan 0.000 0.590 270 I N -0.114 120.505 120.570 0.082 0.000 2.562 270 I HA 0.488 4.657 4.170 -0.001 0.000 0.301 270 I C -0.696 175.426 176.117 0.008 0.000 1.003 270 I CA -1.435 59.889 61.300 0.041 0.000 1.127 270 I CB 1.086 39.106 38.000 0.033 0.000 1.304 270 I HN 0.009 nan 8.210 nan 0.000 0.446 271 I N 4.129 124.704 120.570 0.007 0.000 2.833 271 I HA 0.852 5.021 4.170 -0.001 0.000 0.286 271 I C 0.193 176.311 176.117 0.001 0.000 1.287 271 I CA -0.433 60.865 61.300 -0.002 0.000 1.046 271 I CB 0.291 38.287 38.000 -0.006 0.000 1.612 271 I HN 1.083 nan 8.210 nan 0.000 0.585 272 A N 1.964 124.784 122.820 0.001 0.000 2.435 272 A HA 0.417 4.737 4.320 -0.001 0.000 0.686 272 A C 0.153 177.740 177.584 0.005 0.000 0.138 272 A CA 0.396 52.434 52.037 0.001 0.000 0.024 272 A CB -0.956 18.044 19.000 -0.001 0.000 3.974 272 A HN 1.981 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.503 120.500 0.006 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535