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 2zf4_1_F DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTAXXEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.512 176.600 -0.146 0.000 1.382 5 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 5 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 6 P HA 0.138 nan 4.420 nan 0.000 0.267 6 P C -2.393 174.548 177.300 -0.599 0.000 1.195 6 P CA -0.499 62.146 63.100 -0.758 0.000 0.773 6 P CB -0.189 31.108 31.700 -0.671 0.000 0.837 7 P HA 0.157 nan 4.420 nan 0.000 0.279 7 P C -0.702 176.354 177.300 -0.408 0.000 1.252 7 P CA -0.441 62.395 63.100 -0.440 0.000 0.811 7 P CB 0.625 32.100 31.700 -0.374 0.000 1.035 8 L N 1.785 122.836 121.223 -0.285 0.000 2.452 8 L HA 0.154 4.500 4.340 0.010 0.000 0.267 8 L C 0.636 177.354 176.870 -0.253 0.000 1.188 8 L CA -0.214 54.468 54.840 -0.263 0.000 0.821 8 L CB -0.621 41.325 42.059 -0.189 0.000 1.102 8 L HN 0.249 nan 8.230 nan 0.000 0.470 9 L N 3.982 125.041 121.223 -0.273 0.000 2.476 9 L HA 0.312 4.658 4.340 0.010 0.000 0.255 9 L C -1.890 174.944 176.870 -0.059 0.000 1.218 9 L CA -1.144 53.569 54.840 -0.212 0.000 0.819 9 L CB -0.541 41.387 42.059 -0.219 0.000 1.119 9 L HN 0.535 nan 8.230 nan 0.000 0.485 10 P HA 0.035 nan 4.420 nan 0.000 0.269 10 P C -0.231 177.290 177.300 0.368 0.000 1.209 10 P CA 0.014 63.200 63.100 0.143 0.000 0.776 10 P CB 0.524 32.301 31.700 0.128 0.000 0.876 11 A N 3.577 126.567 122.820 0.282 0.000 2.024 11 A HA -0.150 4.176 4.320 0.010 0.000 0.220 11 A C 1.019 178.831 177.584 0.381 0.000 1.164 11 A CA 1.495 53.737 52.037 0.341 0.000 0.643 11 A CB -0.506 18.610 19.000 0.193 0.000 0.806 11 A HN 0.550 nan 8.150 nan 0.000 0.451 12 R N -0.932 119.771 120.500 0.337 0.000 2.515 12 R HA 0.423 4.769 4.340 0.010 0.000 0.278 12 R C -1.980 174.542 176.300 0.370 0.000 1.107 12 R CA -0.573 55.674 56.100 0.245 0.000 0.945 12 R CB 1.204 31.619 30.300 0.193 0.000 1.219 12 R HN 0.612 nan 8.270 nan 0.000 0.434 13 W N 1.330 122.685 121.300 0.092 0.000 3.248 13 W HA 0.621 5.288 4.660 0.010 0.000 0.311 13 W C -1.858 174.718 176.519 0.096 0.000 1.258 13 W CA -0.895 56.494 57.345 0.073 0.000 1.191 13 W CB 1.029 30.497 29.460 0.013 0.000 1.389 13 W HN 0.609 nan 8.180 nan 0.000 0.561 14 S N 1.185 116.951 115.700 0.111 0.000 2.556 14 S HA 0.806 5.282 4.470 0.010 0.000 0.271 14 S C -1.254 173.238 174.600 -0.181 0.000 1.135 14 S CA -0.756 57.312 58.200 -0.221 0.000 0.858 14 S CB 2.225 65.307 63.200 -0.196 0.000 1.114 14 S HN 0.967 nan 8.310 nan 0.000 0.468 15 S N -0.040 115.260 115.700 -0.666 0.000 2.565 15 S HA 0.689 5.164 4.470 0.010 0.000 0.274 15 S C -0.581 173.411 174.600 -1.013 0.000 1.144 15 S CA -0.240 57.672 58.200 -0.479 0.000 0.849 15 S CB 1.003 64.284 63.200 0.137 0.000 1.103 15 S HN 1.841 nan 8.310 nan 0.000 0.455 16 A N 2.128 124.658 122.820 -0.484 0.000 2.466 16 A HA 0.565 4.891 4.320 0.010 0.000 0.238 16 A C -0.539 177.070 177.584 0.042 0.000 1.074 16 A CA 0.416 52.346 52.037 -0.179 0.000 0.774 16 A CB -0.346 18.676 19.000 0.038 0.000 1.015 16 A HN 1.493 nan 8.150 nan 0.000 0.498 17 Y N -1.156 119.148 120.300 0.008 0.000 2.545 17 Y HA 0.688 5.244 4.550 0.010 0.000 0.348 17 Y C -1.049 174.837 175.900 -0.024 0.000 1.002 17 Y CA -1.631 56.481 58.100 0.020 0.000 1.039 17 Y CB 1.161 39.690 38.460 0.114 0.000 1.271 17 Y HN 0.386 nan 8.280 nan 0.000 0.467 18 V N 2.753 122.707 119.914 0.066 0.000 2.444 18 V HA 0.532 4.657 4.120 0.010 0.000 0.294 18 V C -0.573 175.651 176.094 0.218 0.000 1.022 18 V CA -0.603 61.738 62.300 0.068 0.000 0.850 18 V CB 1.280 33.117 31.823 0.022 0.000 0.992 18 V HN 0.875 nan 8.190 nan 0.000 0.426 19 S N 4.606 120.456 115.700 0.249 0.000 2.454 19 S HA 0.879 5.355 4.470 0.010 0.000 0.306 19 S C -0.939 173.758 174.600 0.163 0.000 1.100 19 S CA -0.376 57.894 58.200 0.116 0.000 1.087 19 S CB 0.765 64.021 63.200 0.095 0.000 1.019 19 S HN 0.762 nan 8.310 nan 0.000 0.480 20 Y N 1.662 121.813 120.300 -0.248 0.000 3.036 20 Y HA 0.871 5.427 4.550 0.010 0.000 0.302 20 Y C -1.902 173.684 175.900 -0.524 0.000 1.671 20 Y CA -1.971 56.021 58.100 -0.180 0.000 1.082 20 Y CB 0.394 38.837 38.460 -0.027 0.000 1.632 20 Y HN 0.573 nan 8.280 nan 0.000 0.454 21 W N -0.041 121.304 121.300 0.074 0.000 3.033 21 W HA 0.696 5.362 4.660 0.009 0.000 0.336 21 W C -0.871 175.673 176.519 0.041 0.000 1.173 21 W CA -0.800 56.539 57.345 -0.011 0.000 1.185 21 W CB 2.417 31.895 29.460 0.030 0.000 1.425 21 W HN 0.542 nan 8.180 nan 0.000 0.536 22 S N 2.644 118.481 115.700 0.229 0.000 2.647 22 S HA 0.626 5.102 4.470 0.010 0.000 0.300 22 S C -2.696 171.998 174.600 0.158 0.000 1.129 22 S CA -1.640 56.658 58.200 0.163 0.000 1.029 22 S CB 1.019 64.264 63.200 0.074 0.000 1.007 22 S HN 0.057 nan 8.310 nan 0.000 0.484 23 P HA 0.185 nan 4.420 nan 0.000 0.271 23 P C -0.475 176.921 177.300 0.159 0.000 1.233 23 P CA -0.396 62.776 63.100 0.119 0.000 0.789 23 P CB 0.366 32.109 31.700 0.072 0.000 0.951 24 M N 1.838 121.528 119.600 0.150 0.000 2.193 24 M HA 0.185 4.671 4.480 0.010 0.000 0.342 24 M C -0.026 176.317 176.300 0.071 0.000 1.413 24 M CA 0.209 55.600 55.300 0.151 0.000 1.191 24 M CB -0.997 31.691 32.600 0.147 0.000 1.633 24 M HN 0.251 nan 8.290 nan 0.000 0.458 25 L N 5.270 126.508 121.223 0.026 0.000 2.456 25 L HA 0.229 4.574 4.340 0.010 0.000 0.257 25 L C -1.021 175.837 176.870 -0.020 0.000 1.162 25 L CA -1.723 53.105 54.840 -0.019 0.000 0.808 25 L CB -0.070 41.945 42.059 -0.074 0.000 1.136 25 L HN 0.394 nan 8.230 nan 0.000 0.466 26 P HA -0.186 nan 4.420 nan 0.000 0.218 26 P C 0.321 177.611 177.300 -0.017 0.000 1.154 26 P CA 1.389 64.480 63.100 -0.015 0.000 0.872 26 P CB 0.163 31.851 31.700 -0.020 0.000 0.790 27 D N -2.221 118.152 120.400 -0.044 0.000 2.360 27 D HA 0.014 4.660 4.640 0.010 0.000 0.210 27 D C 0.087 176.360 176.300 -0.045 0.000 1.047 27 D CA 0.292 54.266 54.000 -0.044 0.000 0.854 27 D CB -0.499 40.260 40.800 -0.068 0.000 0.936 27 D HN 0.148 nan 8.370 nan 0.000 0.514 28 D N 1.160 121.522 120.400 -0.063 0.000 2.443 28 D HA 0.115 4.761 4.640 0.010 0.000 0.239 28 D C 0.286 176.653 176.300 0.112 0.000 1.136 28 D CA 0.494 54.468 54.000 -0.043 0.000 0.879 28 D CB 0.789 41.582 40.800 -0.011 0.000 1.195 28 D HN -0.095 nan 8.370 nan 0.000 0.443 29 Q N 0.604 120.537 119.800 0.221 0.000 2.345 29 Q HA 0.547 4.893 4.340 0.010 0.000 0.268 29 Q C -1.340 174.827 176.000 0.279 0.000 1.054 29 Q CA -0.861 55.074 55.803 0.219 0.000 0.835 29 Q CB 1.909 30.771 28.738 0.207 0.000 1.339 29 Q HN 0.303 nan 8.270 nan 0.000 0.447 30 L N 2.681 124.014 121.223 0.183 0.000 2.276 30 L HA 0.696 5.042 4.340 0.010 0.000 0.286 30 L C -0.842 176.095 176.870 0.111 0.000 1.024 30 L CA 0.189 55.118 54.840 0.149 0.000 0.826 30 L CB 1.042 43.135 42.059 0.057 0.000 1.211 30 L HN 0.787 nan 8.230 nan 0.000 0.422 31 T N 1.065 115.693 114.554 0.123 0.000 2.907 31 T HA 0.936 5.292 4.350 0.010 0.000 0.290 31 T C -0.267 174.436 174.700 0.005 0.000 1.066 31 T CA -0.235 61.915 62.100 0.083 0.000 1.012 31 T CB 1.670 70.615 68.868 0.130 0.000 1.184 31 T HN 0.737 nan 8.240 nan 0.000 0.522 32 S N -0.977 114.660 115.700 -0.104 0.000 2.618 32 S HA 0.992 5.468 4.470 0.010 0.000 0.277 32 S C -0.066 174.216 174.600 -0.530 0.000 1.138 32 S CA -0.289 57.700 58.200 -0.352 0.000 0.844 32 S CB 1.571 64.651 63.200 -0.199 0.000 1.127 32 S HN 1.717 nan 8.310 nan 0.000 0.474 33 G N -0.190 108.030 108.800 -0.965 0.000 2.529 33 G HA2 0.510 4.476 3.960 0.010 0.000 0.238 33 G HA3 0.510 4.476 3.960 0.010 0.000 0.238 33 G C -2.427 172.293 174.900 -0.301 0.000 1.207 33 G CA -0.513 44.284 45.100 -0.506 0.000 0.928 33 G HN 0.865 nan 8.290 nan 0.000 0.495 34 Y N -0.425 119.843 120.300 -0.053 0.000 2.534 34 Y HA 0.562 5.118 4.550 0.009 0.000 0.345 34 Y C -0.079 175.766 175.900 -0.093 0.000 1.031 34 Y CA -0.744 57.280 58.100 -0.127 0.000 1.022 34 Y CB 2.207 40.469 38.460 -0.330 0.000 1.292 34 Y HN 1.087 nan 8.280 nan 0.000 0.459 35 C N 2.040 120.971 119.300 -0.614 0.000 2.888 35 C HA 0.727 5.193 4.460 0.010 0.000 0.308 35 C C -1.826 172.781 174.990 -0.638 0.000 1.213 35 C CA -0.994 57.826 59.018 -0.330 0.000 1.461 35 C CB 1.363 29.083 27.740 -0.033 0.000 1.934 35 C HN 0.859 nan 8.230 nan 0.000 0.474 36 W N 1.541 122.680 121.300 -0.269 0.000 2.839 36 W HA 0.614 5.280 4.660 0.009 0.000 0.334 36 W C -1.748 174.452 176.519 -0.531 0.000 1.064 36 W CA -0.672 56.519 57.345 -0.256 0.000 1.236 36 W CB 2.101 31.492 29.460 -0.115 0.000 1.405 36 W HN 0.618 nan 8.180 nan 0.000 0.478 37 F N 2.178 121.890 119.950 -0.398 0.000 2.507 37 F HA 0.181 4.714 4.527 0.010 0.000 0.328 37 F C 0.035 175.540 175.800 -0.491 0.000 1.136 37 F CA -0.580 57.055 58.000 -0.608 0.000 0.930 37 F CB 1.480 39.773 39.000 -1.179 0.000 1.166 37 F HN 0.031 nan 8.300 nan 0.000 0.436 38 D N 3.162 123.399 120.400 -0.272 0.000 2.446 38 D HA 0.163 4.809 4.640 0.010 0.000 0.251 38 D C 0.182 176.358 176.300 -0.207 0.000 1.137 38 D CA -0.266 53.626 54.000 -0.180 0.000 0.890 38 D CB 0.594 41.352 40.800 -0.069 0.000 1.071 38 D HN 0.380 nan 8.370 nan 0.000 0.528 39 Y N 1.606 121.970 120.300 0.106 0.000 2.314 39 Y HA -0.064 4.492 4.550 0.010 0.000 0.293 39 Y C 2.173 178.092 175.900 0.033 0.000 1.129 39 Y CA 0.602 58.751 58.100 0.081 0.000 1.201 39 Y CB 0.099 38.622 38.460 0.106 0.000 0.999 39 Y HN 0.396 nan 8.280 nan 0.000 0.541 40 E N 0.279 120.572 120.200 0.155 0.000 2.072 40 E HA -0.151 4.205 4.350 0.010 0.000 0.191 40 E C 2.093 178.713 176.600 0.033 0.000 0.985 40 E CA 0.868 57.321 56.400 0.088 0.000 0.801 40 E CB -0.329 29.416 29.700 0.076 0.000 0.750 40 E HN 0.479 nan 8.360 nan 0.000 0.452 41 R N 0.593 121.084 120.500 -0.015 0.000 2.193 41 R HA -0.073 4.273 4.340 0.010 0.000 0.213 41 R C 0.010 176.253 176.300 -0.094 0.000 1.055 41 R CA 0.602 56.654 56.100 -0.079 0.000 0.995 41 R CB 0.013 30.215 30.300 -0.164 0.000 0.893 41 R HN 0.021 nan 8.270 nan 0.000 0.459 42 D N 0.138 120.509 120.400 -0.050 0.000 2.718 42 D HA -0.184 4.462 4.640 0.010 0.000 0.242 42 D C -1.044 175.202 176.300 -0.090 0.000 1.123 42 D CA 0.710 54.714 54.000 0.006 0.000 0.690 42 D CB -1.060 39.762 40.800 0.037 0.000 1.059 42 D HN 0.298 nan 8.370 nan 0.000 0.429 43 I N -0.045 120.366 120.570 -0.265 0.000 2.827 43 I HA 0.619 4.795 4.170 0.010 0.000 0.298 43 I C -0.604 175.178 176.117 -0.559 0.000 1.235 43 I CA -0.543 60.476 61.300 -0.470 0.000 1.021 43 I CB 1.649 39.186 38.000 -0.773 0.000 1.259 43 I HN 0.434 nan 8.210 nan 0.000 0.427 44 C N 5.056 124.103 119.300 -0.421 0.000 3.090 44 C HA 0.804 5.270 4.460 0.010 0.000 0.305 44 C C -1.007 173.936 174.990 -0.079 0.000 1.292 44 C CA -0.803 57.980 59.018 -0.392 0.000 1.482 44 C CB 2.084 29.352 27.740 -0.786 0.000 1.897 44 C HN 0.978 nan 8.230 nan 0.000 0.469 45 R N 1.558 122.094 120.500 0.060 0.000 2.673 45 R HA 0.783 5.129 4.340 0.010 0.000 0.281 45 R C -1.768 174.685 176.300 0.255 0.000 0.991 45 R CA -0.584 55.637 56.100 0.201 0.000 0.896 45 R CB 1.615 32.032 30.300 0.194 0.000 1.201 45 R HN 0.950 nan 8.270 nan 0.000 0.457 46 I N 2.564 123.260 120.570 0.210 0.000 2.499 46 I HA 0.330 4.506 4.170 0.010 0.000 0.288 46 I C -1.213 175.034 176.117 0.217 0.000 1.048 46 I CA -0.961 60.462 61.300 0.205 0.000 1.062 46 I CB 2.322 40.313 38.000 -0.015 0.000 1.238 46 I HN 0.430 nan 8.210 nan 0.000 0.426 47 D N 4.375 124.995 120.400 0.366 0.000 2.408 47 D HA 0.777 5.423 4.640 0.010 0.000 0.243 47 D C 0.071 176.534 176.300 0.271 0.000 1.075 47 D CA 0.140 54.296 54.000 0.260 0.000 0.832 47 D CB 2.296 43.419 40.800 0.538 0.000 1.162 47 D HN 0.926 nan 8.370 nan 0.000 0.515 48 G N 0.603 109.392 108.800 -0.018 0.000 2.322 48 G HA2 0.268 4.234 3.960 0.010 0.000 0.295 48 G HA3 0.268 4.234 3.960 0.010 0.000 0.295 48 G C -1.687 173.219 174.900 0.010 0.000 1.369 48 G CA -0.998 44.189 45.100 0.144 0.000 0.821 48 G HN 0.273 nan 8.290 nan 0.000 0.536 49 L N 0.995 122.356 121.223 0.230 0.000 2.562 49 L HA 0.338 4.684 4.340 0.010 0.000 0.271 49 L C 0.536 177.511 176.870 0.175 0.000 1.167 49 L CA -0.333 54.637 54.840 0.217 0.000 0.917 49 L CB -0.325 41.862 42.059 0.213 0.000 1.187 49 L HN 0.442 nan 8.230 nan 0.000 0.482 50 F N 5.063 125.010 119.950 -0.005 0.000 2.578 50 F HA 0.113 4.648 4.527 0.014 0.000 0.376 50 F C 0.728 176.642 175.800 0.190 0.000 1.085 50 F CA 0.531 58.547 58.000 0.026 0.000 1.260 50 F CB 0.217 39.152 39.000 -0.108 0.000 1.095 50 F HN 0.549 nan 8.300 nan 0.000 0.573 51 N N 6.955 125.434 118.700 -0.369 0.000 2.430 51 N HA 0.413 5.159 4.740 0.010 0.000 0.290 51 N C -3.046 172.392 175.510 -0.120 0.000 1.063 51 N CA -1.814 51.228 53.050 -0.014 0.000 0.883 51 N CB 1.933 40.469 38.487 0.082 0.000 1.465 51 N HN 0.214 nan 8.380 nan 0.000 0.493 52 P HA 0.365 nan 4.420 nan 0.000 0.284 52 P C -0.951 176.702 177.300 0.589 0.000 1.258 52 P CA -0.510 62.821 63.100 0.384 0.000 0.824 52 P CB 1.272 33.111 31.700 0.230 0.000 1.038 53 W N 1.620 123.061 121.300 0.236 0.000 3.211 53 W HA 0.252 4.916 4.660 0.006 0.000 0.335 53 W C -1.187 175.373 176.519 0.069 0.000 1.113 53 W CA -0.721 56.749 57.345 0.209 0.000 1.235 53 W CB 2.478 32.101 29.460 0.273 0.000 1.365 53 W HN 0.266 nan 8.180 nan 0.000 0.476 54 S N 3.575 118.878 115.700 -0.662 0.000 2.494 54 S HA -0.004 4.472 4.470 0.010 0.000 0.312 54 S C 1.010 175.316 174.600 -0.490 0.000 1.121 54 S CA 0.227 58.134 58.200 -0.488 0.000 1.068 54 S CB 0.512 63.430 63.200 -0.469 0.000 1.141 54 S HN 0.660 nan 8.310 nan 0.000 0.527 55 E N 4.132 124.241 120.200 -0.151 0.000 2.150 55 E HA -0.166 4.190 4.350 0.010 0.000 0.193 55 E C 2.070 178.621 176.600 -0.082 0.000 0.985 55 E CA 0.731 57.108 56.400 -0.037 0.000 0.814 55 E CB 0.044 29.805 29.700 0.101 0.000 0.752 55 E HN 0.751 nan 8.360 nan 0.000 0.466 56 R N 0.258 120.701 120.500 -0.096 0.000 2.075 56 R HA -0.132 4.214 4.340 0.010 0.000 0.232 56 R C 1.214 177.455 176.300 -0.100 0.000 1.126 56 R CA 1.922 57.977 56.100 -0.074 0.000 0.963 56 R CB 0.099 30.359 30.300 -0.067 0.000 0.858 56 R HN 0.117 nan 8.270 nan 0.000 0.435 57 D N -1.159 119.140 120.400 -0.169 0.000 2.305 57 D HA -0.055 4.591 4.640 0.010 0.000 0.206 57 D C 1.610 177.801 176.300 -0.182 0.000 0.974 57 D CA 1.537 55.435 54.000 -0.170 0.000 0.871 57 D CB 0.381 41.054 40.800 -0.212 0.000 0.947 57 D HN 0.428 nan 8.370 nan 0.000 0.516 58 T N -3.905 110.488 114.554 -0.268 0.000 3.015 58 T HA 0.339 4.695 4.350 0.010 0.000 0.250 58 T C 1.741 176.373 174.700 -0.114 0.000 1.057 58 T CA 0.761 62.703 62.100 -0.264 0.000 1.066 58 T CB 0.743 69.264 68.868 -0.578 0.000 0.959 58 T HN 0.141 nan 8.240 nan 0.000 0.488 59 G N 1.247 110.005 108.800 -0.070 0.000 2.176 59 G HA2 -0.157 3.809 3.960 0.010 0.000 0.253 59 G HA3 -0.157 3.809 3.960 0.010 0.000 0.253 59 G C -0.054 174.992 174.900 0.243 0.000 0.979 59 G CA 0.384 45.544 45.100 0.100 0.000 0.641 59 G HN 1.131 nan 8.290 nan 0.000 0.530 60 Y N -2.245 118.194 120.300 0.233 0.000 2.638 60 Y HA 0.813 5.367 4.550 0.007 0.000 0.335 60 Y C -0.246 175.909 175.900 0.426 0.000 1.155 60 Y CA -2.054 56.212 58.100 0.277 0.000 1.046 60 Y CB 0.758 39.349 38.460 0.219 0.000 1.303 60 Y HN 0.101 nan 8.280 nan 0.000 0.460 61 R N 1.744 122.560 120.500 0.528 0.000 2.357 61 R HA 0.479 4.825 4.340 0.010 0.000 0.296 61 R C -1.411 175.156 176.300 0.444 0.000 1.052 61 R CA -0.988 55.398 56.100 0.476 0.000 0.988 61 R CB 1.725 32.240 30.300 0.358 0.000 1.025 61 R HN 0.765 nan 8.270 nan 0.000 0.469 62 L N 4.043 125.284 121.223 0.030 0.000 2.264 62 L HA 0.312 4.658 4.340 0.010 0.000 0.289 62 L C -1.153 175.772 176.870 0.091 0.000 1.044 62 L CA -0.397 54.364 54.840 -0.131 0.000 0.807 62 L CB 0.824 42.270 42.059 -1.022 0.000 1.192 62 L HN 0.596 nan 8.230 nan 0.000 0.425 63 W N 7.617 128.968 121.300 0.085 0.000 2.433 63 W HA 0.636 5.301 4.660 0.009 0.000 0.315 63 W C -0.960 175.577 176.519 0.030 0.000 1.087 63 W CA -0.784 56.626 57.345 0.109 0.000 1.205 63 W CB 1.185 30.769 29.460 0.206 0.000 1.288 63 W HN 0.601 nan 8.180 nan 0.000 0.504 64 M N 5.742 124.755 119.600 -0.978 0.000 2.446 64 M HA 0.368 4.853 4.480 0.010 0.000 0.294 64 M C -1.238 174.241 176.300 -1.369 0.000 1.158 64 M CA -0.445 54.265 55.300 -0.983 0.000 0.899 64 M CB 2.196 34.525 32.600 -0.452 0.000 1.687 64 M HN 0.320 nan 8.290 nan 0.000 0.455 65 S N 3.014 118.077 115.700 -1.062 0.000 2.530 65 S HA 0.419 4.895 4.470 0.010 0.000 0.322 65 S C -1.264 173.197 174.600 -0.233 0.000 1.085 65 S CA -0.545 57.371 58.200 -0.474 0.000 1.096 65 S CB 0.841 63.967 63.200 -0.124 0.000 0.988 65 S HN 0.783 nan 8.310 nan 0.000 0.466 66 E N 4.005 124.150 120.200 -0.092 0.000 2.187 66 E HA 0.567 4.923 4.350 0.010 0.000 0.268 66 E C -1.501 175.134 176.600 0.059 0.000 0.896 66 E CA -0.794 55.591 56.400 -0.025 0.000 0.766 66 E CB 1.488 31.201 29.700 0.021 0.000 1.142 66 E HN 0.439 nan 8.360 nan 0.000 0.408 67 V N 3.943 123.907 119.914 0.083 0.000 2.313 67 V HA 0.473 4.599 4.120 0.010 0.000 0.278 67 V C 0.325 176.288 176.094 -0.218 0.000 1.017 67 V CA -0.550 61.771 62.300 0.034 0.000 0.823 67 V CB 1.359 33.273 31.823 0.152 0.000 1.010 67 V HN 0.759 nan 8.190 nan 0.000 0.443 68 G N 2.968 111.450 108.800 -0.530 0.000 2.377 68 G HA2 0.308 4.274 3.960 0.010 0.000 0.316 68 G HA3 0.308 4.274 3.960 0.010 0.000 0.316 68 G C -0.272 174.161 174.900 -0.778 0.000 1.115 68 G CA -0.390 43.868 45.100 -1.404 0.000 0.952 68 G HN 0.529 nan 8.290 nan 0.000 0.441 69 N N 2.269 120.727 118.700 -0.404 0.000 2.589 69 N HA 0.338 5.084 4.740 0.010 0.000 0.232 69 N C 1.053 176.631 175.510 0.114 0.000 1.015 69 N CA -0.319 52.659 53.050 -0.120 0.000 0.931 69 N CB 1.538 39.959 38.487 -0.110 0.000 1.150 69 N HN 0.358 nan 8.380 nan 0.000 0.512 70 A N 3.014 125.974 122.820 0.234 0.000 2.119 70 A HA 0.114 4.440 4.320 0.010 0.000 0.216 70 A C 1.927 179.559 177.584 0.081 0.000 1.152 70 A CA 1.215 53.382 52.037 0.216 0.000 0.708 70 A CB -0.236 18.860 19.000 0.160 0.000 0.805 70 A HN 0.656 nan 8.150 nan 0.000 0.460 71 A N 0.384 123.226 122.820 0.037 0.000 1.897 71 A HA -0.041 4.285 4.320 0.010 0.000 0.215 71 A C 2.394 179.984 177.584 0.011 0.000 1.181 71 A CA 2.017 54.060 52.037 0.010 0.000 0.620 71 A CB -0.659 18.331 19.000 -0.016 0.000 0.821 71 A HN 0.932 nan 8.150 nan 0.000 0.443 72 S N -2.111 113.596 115.700 0.011 0.000 2.524 72 S HA 0.388 4.864 4.470 0.010 0.000 0.216 72 S C 1.301 175.922 174.600 0.034 0.000 0.987 72 S CA 1.001 59.209 58.200 0.012 0.000 0.909 72 S CB -0.190 63.009 63.200 -0.002 0.000 0.781 72 S HN 1.947 nan 8.310 nan 0.000 0.521 73 G N 1.028 109.866 108.800 0.064 0.000 2.225 73 G HA2 -0.236 3.730 3.960 0.010 0.000 0.264 73 G HA3 -0.236 3.730 3.960 0.010 0.000 0.264 73 G C -0.125 174.846 174.900 0.119 0.000 1.060 73 G CA -0.047 45.108 45.100 0.093 0.000 0.833 73 G HN 0.637 nan 8.290 nan 0.000 0.498 74 R N -0.838 119.731 120.500 0.115 0.000 2.673 74 R HA 0.729 5.075 4.340 0.010 0.000 0.281 74 R C -0.456 175.856 176.300 0.020 0.000 0.991 74 R CA -0.279 55.872 56.100 0.085 0.000 0.896 74 R CB 2.066 32.397 30.300 0.051 0.000 1.201 74 R HN 0.176 nan 8.270 nan 0.000 0.457 75 T N 1.124 115.693 114.554 0.024 0.000 2.885 75 T HA 0.572 4.927 4.350 0.010 0.000 0.285 75 T C -1.827 172.921 174.700 0.080 0.000 1.019 75 T CA -0.513 61.537 62.100 -0.085 0.000 1.010 75 T CB 0.773 69.542 68.868 -0.165 0.000 1.022 75 T HN 0.517 nan 8.240 nan 0.000 0.466 76 W N 4.073 125.301 121.300 -0.121 0.000 2.739 76 W HA 0.682 5.348 4.660 0.009 0.000 0.331 76 W C -1.415 175.063 176.519 -0.068 0.000 1.049 76 W CA -0.750 56.553 57.345 -0.071 0.000 1.234 76 W CB 1.129 30.552 29.460 -0.062 0.000 1.404 76 W HN 0.550 nan 8.180 nan 0.000 0.477 77 K N 4.546 124.472 120.400 -0.791 0.000 2.463 77 K HA 0.210 4.535 4.320 0.010 0.000 0.255 77 K C -0.735 175.173 176.600 -1.154 0.000 0.942 77 K CA -0.841 54.986 56.287 -0.767 0.000 0.814 77 K CB 2.172 34.430 32.500 -0.403 0.000 1.122 77 K HN 0.463 nan 8.250 nan 0.000 0.425 78 Q N 3.077 122.202 119.800 -1.125 0.000 2.267 78 Q HA 0.247 4.593 4.340 0.010 0.000 0.255 78 Q C -1.147 174.670 176.000 -0.305 0.000 0.923 78 Q CA -0.213 55.193 55.803 -0.661 0.000 0.925 78 Q CB 0.844 29.406 28.738 -0.293 0.000 1.195 78 Q HN 0.420 nan 8.270 nan 0.000 0.417 79 K N 2.385 122.697 120.400 -0.148 0.000 2.482 79 K HA 0.517 4.843 4.320 0.010 0.000 0.251 79 K C -1.628 174.987 176.600 0.025 0.000 0.936 79 K CA -0.634 55.599 56.287 -0.089 0.000 0.791 79 K CB 2.383 34.768 32.500 -0.191 0.000 1.213 79 K HN 0.329 nan 8.250 nan 0.000 0.428 80 V N 1.777 121.783 119.914 0.153 0.000 2.588 80 V HA 0.603 4.729 4.120 0.010 0.000 0.304 80 V C -0.601 175.448 176.094 -0.075 0.000 1.042 80 V CA -1.014 61.301 62.300 0.025 0.000 0.877 80 V CB 1.739 33.619 31.823 0.095 0.000 0.996 80 V HN 0.901 nan 8.190 nan 0.000 0.425 81 A N 4.109 126.730 122.820 -0.330 0.000 2.289 81 A HA 0.756 5.082 4.320 0.010 0.000 0.298 81 A C -1.170 176.195 177.584 -0.365 0.000 1.208 81 A CA -0.203 51.602 52.037 -0.387 0.000 0.845 81 A CB 0.155 18.652 19.000 -0.839 0.000 1.125 81 A HN 0.775 nan 8.150 nan 0.000 0.517 82 Y N 1.846 122.230 120.300 0.139 0.000 2.712 82 Y HA 0.478 5.035 4.550 0.011 0.000 0.328 82 Y C 1.018 177.044 175.900 0.209 0.000 0.995 82 Y CA -0.147 58.038 58.100 0.142 0.000 1.283 82 Y CB 1.646 40.184 38.460 0.131 0.000 1.092 82 Y HN 0.795 nan 8.280 nan 0.000 0.519 83 G N 2.778 111.727 108.800 0.248 0.000 2.371 83 G HA2 0.569 4.535 3.960 0.010 0.000 0.326 83 G HA3 0.569 4.535 3.960 0.010 0.000 0.326 83 G C -0.631 174.372 174.900 0.172 0.000 1.127 83 G CA -1.028 44.217 45.100 0.242 0.000 0.885 83 G HN 0.506 nan 8.290 nan 0.000 0.477 84 R N 1.069 121.661 120.500 0.153 0.000 2.390 84 R HA 0.437 4.783 4.340 0.010 0.000 0.291 84 R C -0.795 175.557 176.300 0.086 0.000 1.070 84 R CA -0.184 55.983 56.100 0.111 0.000 1.014 84 R CB 1.098 31.457 30.300 0.097 0.000 1.007 84 R HN 0.476 nan 8.270 nan 0.000 0.466 85 E N 1.272 121.514 120.200 0.069 0.000 2.308 85 E HA 0.267 4.623 4.350 0.010 0.000 0.275 85 E C -1.244 175.381 176.600 0.043 0.000 0.890 85 E CA -0.901 55.531 56.400 0.053 0.000 0.754 85 E CB 1.618 31.347 29.700 0.048 0.000 1.207 85 E HN 0.190 nan 8.360 nan 0.000 0.426 86 R N 0.839 121.360 120.500 0.036 0.000 2.537 86 R HA 0.468 4.814 4.340 0.010 0.000 0.280 86 R C -0.616 175.699 176.300 0.025 0.000 1.058 86 R CA 0.368 56.485 56.100 0.029 0.000 1.057 86 R CB 0.633 30.948 30.300 0.025 0.000 0.973 86 R HN 0.388 nan 8.270 nan 0.000 0.438 87 T N 1.682 116.249 114.554 0.023 0.000 3.355 87 T HA 0.476 4.832 4.350 0.010 0.000 0.324 87 T C -0.400 174.310 174.700 0.016 0.000 0.932 87 T CA -0.742 61.369 62.100 0.019 0.000 1.032 87 T CB 1.482 70.362 68.868 0.019 0.000 1.027 87 T HN 0.685 nan 8.240 nan 0.000 0.456 92 Q N 2.688 122.514 119.800 0.044 0.000 2.306 92 Q HA 0.412 4.758 4.340 0.010 0.000 0.265 92 Q C -0.773 175.270 176.000 0.071 0.000 1.022 92 Q CA -1.169 54.665 55.803 0.051 0.000 0.853 92 Q CB 1.993 30.757 28.738 0.043 0.000 1.327 92 Q HN 0.405 nan 8.270 nan 0.000 0.449 93 L N 1.004 122.280 121.223 0.088 0.000 2.371 93 L HA 0.192 4.538 4.340 0.010 0.000 0.272 93 L C -0.328 176.612 176.870 0.116 0.000 1.124 93 L CA 0.035 54.955 54.840 0.134 0.000 0.816 93 L CB 1.024 43.193 42.059 0.184 0.000 1.129 93 L HN 0.668 nan 8.230 nan 0.000 0.448 94 C N 4.839 124.202 119.300 0.105 0.000 2.316 94 C HA 0.420 4.886 4.460 0.010 0.000 0.324 94 C C -0.068 174.896 174.990 -0.043 0.000 1.226 94 C CA -0.769 58.272 59.018 0.037 0.000 1.450 94 C CB 0.063 27.819 27.740 0.027 0.000 2.123 94 C HN 0.818 nan 8.230 nan 0.000 0.454 95 E N 6.295 126.429 120.200 -0.110 0.000 2.227 95 E HA 0.476 4.832 4.350 0.010 0.000 0.282 95 E C -0.653 175.791 176.600 -0.260 0.000 1.015 95 E CA -0.066 56.123 56.400 -0.350 0.000 0.823 95 E CB 0.914 30.419 29.700 -0.325 0.000 1.081 95 E HN 0.910 nan 8.360 nan 0.000 0.396 96 R N 3.049 123.356 120.500 -0.322 0.000 2.584 96 R HA 0.545 4.891 4.340 0.010 0.000 0.276 96 R C -2.943 173.213 176.300 -0.241 0.000 1.046 96 R CA -2.020 53.946 56.100 -0.224 0.000 0.906 96 R CB 1.475 31.673 30.300 -0.170 0.000 1.215 96 R HN 0.178 nan 8.270 nan 0.000 0.449 97 P HA 0.223 nan 4.420 nan 0.000 0.275 97 P C -0.619 176.597 177.300 -0.141 0.000 1.227 97 P CA -0.398 62.623 63.100 -0.131 0.000 0.781 97 P CB 0.745 32.401 31.700 -0.075 0.000 0.906 98 L N 1.755 122.890 121.223 -0.146 0.000 2.358 98 L HA 0.376 4.722 4.340 0.010 0.000 0.268 98 L C 0.646 177.461 176.870 -0.093 0.000 1.032 98 L CA -0.992 53.764 54.840 -0.140 0.000 0.805 98 L CB 0.450 42.401 42.059 -0.180 0.000 1.253 98 L HN 0.243 nan 8.230 nan 0.000 0.452 99 D N 1.070 121.427 120.400 -0.071 0.000 2.525 99 D HA -0.015 4.631 4.640 0.010 0.000 0.235 99 D C -0.525 175.718 176.300 -0.096 0.000 1.137 99 D CA 0.162 54.129 54.000 -0.055 0.000 0.868 99 D CB 0.564 41.345 40.800 -0.032 0.000 1.180 99 D HN 0.356 nan 8.370 nan 0.000 0.465 100 D N 1.293 121.633 120.400 -0.099 0.000 2.390 100 D HA 0.043 4.689 4.640 0.010 0.000 0.236 100 D C 0.438 176.625 176.300 -0.189 0.000 1.189 100 D CA 0.538 54.406 54.000 -0.221 0.000 0.887 100 D CB 0.734 41.437 40.800 -0.160 0.000 1.198 100 D HN 0.344 nan 8.370 nan 0.000 0.444 101 E N -0.583 119.440 120.200 -0.296 0.000 2.293 101 E HA 0.455 4.811 4.350 0.010 0.000 0.270 101 E C -1.153 175.362 176.600 -0.143 0.000 0.879 101 E CA -0.705 55.595 56.400 -0.166 0.000 0.756 101 E CB 1.437 31.050 29.700 -0.144 0.000 1.208 101 E HN 0.482 nan 8.360 nan 0.000 0.428 102 T N 0.194 114.739 114.554 -0.016 0.000 2.916 102 T HA 0.918 5.274 4.350 0.010 0.000 0.292 102 T C 0.127 174.856 174.700 0.049 0.000 1.055 102 T CA -0.237 61.893 62.100 0.049 0.000 1.009 102 T CB 1.952 70.894 68.868 0.123 0.000 1.118 102 T HN 0.600 nan 8.240 nan 0.000 0.497 103 G N 0.774 109.616 108.800 0.069 0.000 2.490 103 G HA2 0.671 4.637 3.960 0.010 0.000 0.308 103 G HA3 0.671 4.637 3.960 0.010 0.000 0.308 103 G C -3.312 171.649 174.900 0.102 0.000 1.286 103 G CA -0.990 44.156 45.100 0.077 0.000 0.825 103 G HN 0.760 nan 8.290 nan 0.000 0.479 104 P HA 0.561 nan 4.420 nan 0.000 0.274 104 P C -1.502 175.927 177.300 0.214 0.000 1.237 104 P CA -0.239 62.934 63.100 0.121 0.000 0.793 104 P CB 1.191 32.935 31.700 0.073 0.000 0.977 105 F N 0.419 120.355 119.950 -0.024 0.000 3.164 105 F HA 0.472 5.004 4.527 0.008 0.000 0.375 105 F C 0.643 176.405 175.800 -0.062 0.000 1.257 105 F CA -0.551 57.411 58.000 -0.065 0.000 1.171 105 F CB 0.752 39.703 39.000 -0.081 0.000 1.588 105 F HN 0.380 nan 8.300 nan 0.000 0.604 106 A N 3.659 126.305 122.820 -0.291 0.000 1.898 106 A HA 0.162 4.488 4.320 0.010 0.000 0.214 106 A C 0.349 177.773 177.584 -0.267 0.000 1.183 106 A CA 1.228 53.142 52.037 -0.205 0.000 0.622 106 A CB -0.125 18.780 19.000 -0.159 0.000 0.824 106 A HN 0.653 nan 8.150 nan 0.000 0.444 107 E N -1.248 118.634 120.200 -0.530 0.000 2.412 107 E HA 0.505 4.861 4.350 0.010 0.000 0.279 107 E C -1.643 174.587 176.600 -0.616 0.000 0.984 107 E CA -1.262 54.907 56.400 -0.386 0.000 0.788 107 E CB 0.631 30.213 29.700 -0.195 0.000 1.277 107 E HN -0.052 nan 8.360 nan 0.000 0.455 108 L N 1.216 122.365 121.223 -0.123 0.000 2.499 108 L HA 0.043 4.389 4.340 0.010 0.000 0.281 108 L C 1.142 178.075 176.870 0.105 0.000 1.234 108 L CA 0.439 55.373 54.840 0.157 0.000 0.839 108 L CB -0.655 41.711 42.059 0.512 0.000 1.104 108 L HN 0.684 nan 8.230 nan 0.000 0.500 109 F N 1.651 121.877 119.950 0.460 0.000 2.192 109 F HA -0.146 4.387 4.527 0.009 0.000 0.301 109 F C 1.081 177.025 175.800 0.240 0.000 1.079 109 F CA 0.879 59.082 58.000 0.339 0.000 1.303 109 F CB -0.183 39.090 39.000 0.456 0.000 1.024 109 F HN 0.155 nan 8.300 nan 0.000 0.494 110 L N 0.895 122.366 121.223 0.413 0.000 2.454 110 L HA 0.459 4.805 4.340 0.010 0.000 0.258 110 L C -2.582 174.403 176.870 0.191 0.000 1.025 110 L CA -2.622 52.325 54.840 0.180 0.000 0.901 110 L CB 0.552 42.619 42.059 0.014 0.000 1.210 110 L HN -0.297 nan 8.230 nan 0.000 0.457 111 P HA 0.154 nan 4.420 nan 0.000 0.268 111 P C 0.652 177.771 177.300 -0.302 0.000 1.205 111 P CA -0.061 63.025 63.100 -0.023 0.000 0.771 111 P CB 0.706 32.365 31.700 -0.068 0.000 0.858 112 R N 2.719 122.801 120.500 -0.696 0.000 2.105 112 R HA -0.179 4.167 4.340 0.010 0.000 0.239 112 R C 0.873 176.885 176.300 -0.480 0.000 1.135 112 R CA 2.013 57.534 56.100 -0.966 0.000 0.967 112 R CB -0.273 29.374 30.300 -1.088 0.000 0.861 112 R HN 0.574 nan 8.270 nan 0.000 0.442 113 D N -0.147 120.046 120.400 -0.345 0.000 2.358 113 D HA -0.067 4.579 4.640 0.010 0.000 0.224 113 D C 1.458 177.591 176.300 -0.278 0.000 1.123 113 D CA -0.021 53.814 54.000 -0.275 0.000 0.833 113 D CB 0.129 40.807 40.800 -0.203 0.000 0.946 113 D HN 0.086 nan 8.370 nan 0.000 0.505 114 V N 0.182 119.914 119.914 -0.304 0.000 2.332 114 V HA -0.257 3.869 4.120 0.010 0.000 0.248 114 V C 1.989 177.791 176.094 -0.486 0.000 1.055 114 V CA 1.402 63.499 62.300 -0.338 0.000 1.038 114 V CB -0.309 31.332 31.823 -0.303 0.000 0.651 114 V HN 0.170 nan 8.190 nan 0.000 0.450 115 L N -0.123 120.794 121.223 -0.510 0.000 2.141 115 L HA -0.047 4.299 4.340 0.010 0.000 0.209 115 L C 2.614 179.254 176.870 -0.384 0.000 1.094 115 L CA 1.851 56.367 54.840 -0.540 0.000 0.763 115 L CB -1.067 40.627 42.059 -0.607 0.000 0.908 115 L HN 0.313 nan 8.230 nan 0.000 0.437 116 R N -1.235 119.070 120.500 -0.326 0.000 2.055 116 R HA -0.046 4.300 4.340 0.010 0.000 0.226 116 R C 2.343 178.542 176.300 -0.169 0.000 1.135 116 R CA 0.922 56.884 56.100 -0.231 0.000 0.959 116 R CB -0.258 29.916 30.300 -0.211 0.000 0.854 116 R HN 0.174 nan 8.270 nan 0.000 0.431 117 R N 0.943 121.340 120.500 -0.173 0.000 2.092 117 R HA -0.013 4.333 4.340 0.010 0.000 0.231 117 R C 1.629 177.870 176.300 -0.097 0.000 1.119 117 R CA 1.085 57.112 56.100 -0.121 0.000 0.970 117 R CB 0.007 30.238 30.300 -0.117 0.000 0.864 117 R HN 0.171 nan 8.270 nan 0.000 0.440 118 L N 0.113 121.253 121.223 -0.138 0.000 2.611 118 L HA 0.255 4.601 4.340 0.010 0.000 0.229 118 L C 0.636 177.500 176.870 -0.009 0.000 1.137 118 L CA 0.241 55.045 54.840 -0.060 0.000 0.901 118 L CB 0.204 42.233 42.059 -0.049 0.000 1.098 118 L HN 0.456 nan 8.230 nan 0.000 0.456 119 G N 1.647 110.416 108.800 -0.051 0.000 2.359 119 G HA2 -0.234 3.732 3.960 0.010 0.000 0.298 119 G HA3 -0.234 3.732 3.960 0.010 0.000 0.298 119 G C 0.399 175.345 174.900 0.077 0.000 1.030 119 G CA 0.219 45.322 45.100 0.004 0.000 1.149 119 G HN 0.516 nan 8.290 nan 0.000 0.512 120 A N 0.415 123.273 122.820 0.063 0.000 2.407 120 A HA 0.706 5.032 4.320 0.010 0.000 0.248 120 A C 0.860 178.666 177.584 0.370 0.000 1.082 120 A CA 0.321 52.505 52.037 0.245 0.000 0.785 120 A CB 0.477 19.603 19.000 0.210 0.000 1.020 120 A HN 0.893 nan 8.150 nan 0.000 0.489 121 R N 0.703 121.412 120.500 0.348 0.000 2.514 121 R HA 0.242 4.588 4.340 0.010 0.000 0.301 121 R C -0.472 175.871 176.300 0.071 0.000 0.962 121 R CA -0.538 55.707 56.100 0.241 0.000 0.882 121 R CB 0.669 31.028 30.300 0.098 0.000 1.143 121 R HN 0.989 nan 8.270 nan 0.000 0.452 122 H N 5.935 124.759 119.070 -0.409 0.000 2.955 122 H HA 0.061 4.623 4.556 0.010 0.000 0.290 122 H C 1.016 176.058 175.328 -0.476 0.000 1.047 122 H CA 0.118 55.569 56.048 -0.994 0.000 1.484 122 H CB 0.697 29.796 29.762 -1.106 0.000 1.501 122 H HN 0.639 nan 8.280 nan 0.000 0.521 123 I N 2.087 122.269 120.570 -0.646 0.000 3.883 123 I HA 0.399 4.575 4.170 0.010 0.000 0.326 123 I C 0.690 176.494 176.117 -0.520 0.000 1.283 123 I CA 0.241 61.278 61.300 -0.439 0.000 1.161 123 I CB 0.440 38.286 38.000 -0.257 0.000 1.012 123 I HN 0.713 nan 8.210 nan 0.000 0.421 124 G N 2.212 110.417 108.800 -0.992 0.000 2.423 124 G HA2 -0.030 3.936 3.960 0.010 0.000 0.684 124 G HA3 -0.030 3.936 3.960 0.010 0.000 0.684 124 G C -0.670 173.954 174.900 -0.460 0.000 1.309 124 G CA -0.749 43.924 45.100 -0.712 0.000 0.950 124 G HN 0.590 nan 8.290 nan 0.000 0.587 125 R N -0.280 120.122 120.500 -0.163 0.000 2.532 125 R HA 0.882 5.228 4.340 0.010 0.000 0.272 125 R C 0.150 176.450 176.300 0.001 0.000 1.032 125 R CA -0.704 55.395 56.100 -0.002 0.000 1.089 125 R CB 1.624 31.957 30.300 0.056 0.000 1.098 125 R HN 0.892 nan 8.270 nan 0.000 0.526 126 R N 0.982 121.506 120.500 0.040 0.000 2.644 126 R HA 0.174 4.520 4.340 0.010 0.000 0.257 126 R C -1.760 174.541 176.300 0.001 0.000 1.082 126 R CA -0.636 55.473 56.100 0.015 0.000 0.927 126 R CB 2.163 32.486 30.300 0.038 0.000 1.258 126 R HN 0.479 nan 8.270 nan 0.000 0.459 127 V N 3.953 123.851 119.914 -0.028 0.000 2.455 127 V HA 0.334 4.460 4.120 0.010 0.000 0.273 127 V C -0.214 175.832 176.094 -0.080 0.000 1.045 127 V CA -0.263 62.017 62.300 -0.033 0.000 0.976 127 V CB 1.257 33.065 31.823 -0.025 0.000 0.993 127 V HN 0.416 nan 8.190 nan 0.000 0.475 128 V N 5.998 125.868 119.914 -0.075 0.000 2.531 128 V HA 0.419 4.545 4.120 0.010 0.000 0.301 128 V C 0.397 176.460 176.094 -0.050 0.000 1.034 128 V CA -0.796 61.434 62.300 -0.117 0.000 0.865 128 V CB 1.612 33.322 31.823 -0.188 0.000 0.995 128 V HN 0.816 nan 8.190 nan 0.000 0.424 129 L N 4.639 125.834 121.223 -0.048 0.000 3.839 129 L HA -0.291 4.055 4.340 0.010 0.000 0.416 129 L C 1.432 178.296 176.870 -0.009 0.000 1.195 129 L CA 0.991 55.818 54.840 -0.021 0.000 0.946 129 L CB -1.267 40.791 42.059 -0.001 0.000 1.891 129 L HN 1.244 nan 8.230 nan 0.000 0.963 130 G N -1.153 107.638 108.800 -0.015 0.000 2.241 130 G HA2 -0.294 3.672 3.960 0.010 0.000 0.244 130 G HA3 -0.294 3.672 3.960 0.010 0.000 0.244 130 G C 0.293 175.193 174.900 0.001 0.000 0.998 130 G CA 0.355 45.450 45.100 -0.007 0.000 0.621 130 G HN 0.410 nan 8.290 nan 0.000 0.519 131 R N 0.953 121.457 120.500 0.006 0.000 2.445 131 R HA 0.497 4.843 4.340 0.010 0.000 0.308 131 R C 0.155 176.468 176.300 0.022 0.000 0.961 131 R CA -0.622 55.489 56.100 0.018 0.000 0.862 131 R CB 1.473 31.790 30.300 0.029 0.000 1.144 131 R HN 0.392 nan 8.270 nan 0.000 0.447 132 E N 2.315 122.531 120.200 0.027 0.000 2.480 132 E HA 0.131 4.487 4.350 0.010 0.000 0.258 132 E C -1.253 175.385 176.600 0.065 0.000 0.984 132 E CA 0.080 56.503 56.400 0.038 0.000 0.930 132 E CB 0.589 30.310 29.700 0.035 0.000 0.936 132 E HN 0.611 nan 8.360 nan 0.000 0.466 133 A N 5.294 128.168 122.820 0.090 0.000 2.427 133 A HA 0.261 4.587 4.320 0.010 0.000 0.298 133 A C -1.119 176.585 177.584 0.199 0.000 1.036 133 A CA -0.925 51.202 52.037 0.151 0.000 0.701 133 A CB 1.281 20.386 19.000 0.174 0.000 1.250 133 A HN 0.712 nan 8.150 nan 0.000 0.412 134 D N 2.128 122.660 120.400 0.220 0.000 2.343 134 D HA 0.353 4.999 4.640 0.010 0.000 0.255 134 D C 0.583 176.948 176.300 0.108 0.000 1.187 134 D CA 0.699 54.831 54.000 0.221 0.000 0.875 134 D CB 1.572 42.539 40.800 0.279 0.000 1.136 134 D HN 0.663 nan 8.370 nan 0.000 0.469 135 G N 2.014 110.739 108.800 -0.125 0.000 2.372 135 G HA2 0.319 4.285 3.960 0.010 0.000 0.283 135 G HA3 0.319 4.285 3.960 0.010 0.000 0.283 135 G C -1.114 173.471 174.900 -0.525 0.000 1.177 135 G CA -0.675 44.163 45.100 -0.436 0.000 0.842 135 G HN 0.445 nan 8.290 nan 0.000 0.503 136 W N 1.584 122.761 121.300 -0.205 0.000 2.499 136 W HA 0.503 5.169 4.660 0.010 0.000 0.320 136 W C 0.375 176.903 176.519 0.015 0.000 1.010 136 W CA -0.937 56.387 57.345 -0.036 0.000 1.267 136 W CB 1.619 31.076 29.460 -0.006 0.000 1.316 136 W HN 0.455 nan 8.180 nan 0.000 0.431 137 R N 3.500 124.107 120.500 0.179 0.000 2.407 137 R HA 0.616 4.962 4.340 0.010 0.000 0.303 137 R C -1.138 175.313 176.300 0.252 0.000 0.981 137 R CA -0.430 55.735 56.100 0.108 0.000 0.905 137 R CB 0.952 31.237 30.300 -0.024 0.000 1.099 137 R HN 0.494 nan 8.270 nan 0.000 0.459 138 Y N -0.040 120.276 120.300 0.028 0.000 2.638 138 Y HA 0.424 4.980 4.550 0.009 0.000 0.335 138 Y C -1.404 174.505 175.900 0.014 0.000 1.155 138 Y CA -1.414 56.703 58.100 0.028 0.000 1.046 138 Y CB 1.145 39.622 38.460 0.028 0.000 1.303 138 Y HN 0.402 nan 8.280 nan 0.000 0.460 139 Q N 1.364 121.235 119.800 0.119 0.000 2.256 139 Q HA 0.515 4.861 4.340 0.010 0.000 0.257 139 Q C -1.178 174.878 176.000 0.095 0.000 0.936 139 Q CA -0.577 55.246 55.803 0.034 0.000 0.903 139 Q CB 1.268 30.030 28.738 0.039 0.000 1.263 139 Q HN 0.709 nan 8.270 nan 0.000 0.440 140 R N 4.712 125.231 120.500 0.031 0.000 2.230 140 R HA 0.332 4.678 4.340 0.010 0.000 0.337 140 R C -2.137 174.185 176.300 0.036 0.000 1.063 140 R CA -1.793 54.343 56.100 0.061 0.000 0.935 140 R CB 0.528 30.857 30.300 0.048 0.000 1.121 140 R HN 0.469 nan 8.270 nan 0.000 0.486 141 P HA -0.057 nan 4.420 nan 0.000 0.263 141 P C 0.659 177.972 177.300 0.022 0.000 1.195 141 P CA 0.773 63.889 63.100 0.027 0.000 0.762 141 P CB 0.907 32.623 31.700 0.027 0.000 0.799 142 G N 3.376 112.186 108.800 0.017 0.000 2.184 142 G HA2 -0.307 3.659 3.960 0.010 0.000 0.264 142 G HA3 -0.307 3.659 3.960 0.010 0.000 0.264 142 G C 0.782 175.693 174.900 0.018 0.000 0.975 142 G CA 0.721 45.830 45.100 0.016 0.000 0.642 142 G HN 0.558 nan 8.290 nan 0.000 0.536 143 K N -1.055 119.356 120.400 0.018 0.000 2.424 143 K HA 0.542 4.868 4.320 0.010 0.000 0.200 143 K C 1.126 177.733 176.600 0.011 0.000 1.279 143 K CA 0.595 56.894 56.287 0.021 0.000 0.918 143 K CB 1.238 33.755 32.500 0.029 0.000 1.287 143 K HN 1.416 nan 8.250 nan 0.000 0.502 144 G N 1.562 110.360 108.800 -0.003 0.000 2.347 144 G HA2 -0.032 3.934 3.960 0.010 0.000 0.341 144 G HA3 -0.032 3.934 3.960 0.010 0.000 0.341 144 G C -3.231 171.632 174.900 -0.061 0.000 1.287 144 G CA -1.155 43.932 45.100 -0.021 0.000 0.984 144 G HN -0.161 nan 8.290 nan 0.000 0.526 145 P HA 0.608 nan 4.420 nan 0.000 0.279 145 P C -0.541 176.614 177.300 -0.241 0.000 1.252 145 P CA -0.178 62.831 63.100 -0.151 0.000 0.811 145 P CB 1.783 33.421 31.700 -0.104 0.000 1.035 146 S N -0.569 114.857 115.700 -0.456 0.000 2.569 146 S HA 0.666 5.142 4.470 0.010 0.000 0.280 146 S C -1.008 173.278 174.600 -0.524 0.000 1.111 146 S CA -0.400 57.465 58.200 -0.558 0.000 0.887 146 S CB 1.650 64.318 63.200 -0.887 0.000 1.095 146 S HN 0.447 nan 8.310 nan 0.000 0.476 147 T N 2.224 116.623 114.554 -0.259 0.000 2.928 147 T HA 0.511 4.867 4.350 0.010 0.000 0.296 147 T C -1.439 173.234 174.700 -0.046 0.000 1.000 147 T CA -0.426 61.579 62.100 -0.158 0.000 0.989 147 T CB 1.313 70.059 68.868 -0.203 0.000 1.005 147 T HN 0.322 nan 8.240 nan 0.000 0.442 148 L N 3.836 125.093 121.223 0.057 0.000 2.287 148 L HA 0.543 4.889 4.340 0.010 0.000 0.287 148 L C -1.487 175.352 176.870 -0.051 0.000 1.022 148 L CA -0.733 54.161 54.840 0.090 0.000 0.814 148 L CB 0.372 42.533 42.059 0.169 0.000 1.217 148 L HN 0.613 nan 8.230 nan 0.000 0.420 149 Y N 5.812 126.202 120.300 0.151 0.000 2.383 149 Y HA 0.483 5.039 4.550 0.010 0.000 0.344 149 Y C -0.193 175.775 175.900 0.112 0.000 0.986 149 Y CA -0.287 57.892 58.100 0.132 0.000 1.175 149 Y CB 0.753 39.258 38.460 0.074 0.000 1.152 149 Y HN 0.387 nan 8.280 nan 0.000 0.511 150 L N 3.304 124.679 121.223 0.253 0.000 2.317 150 L HA 0.297 4.643 4.340 0.010 0.000 0.281 150 L C 0.122 177.075 176.870 0.140 0.000 1.024 150 L CA -1.071 53.851 54.840 0.137 0.000 0.810 150 L CB 1.137 43.258 42.059 0.104 0.000 1.240 150 L HN 0.549 nan 8.230 nan 0.000 0.427 151 D N 2.094 122.538 120.400 0.073 0.000 2.570 151 D HA -0.045 4.601 4.640 0.010 0.000 0.243 151 D C 0.871 177.214 176.300 0.071 0.000 1.171 151 D CA 0.295 54.334 54.000 0.064 0.000 0.879 151 D CB 1.480 42.299 40.800 0.031 0.000 1.143 151 D HN 0.698 nan 8.370 nan 0.000 0.511 152 A N 3.935 126.806 122.820 0.086 0.000 2.125 152 A HA -0.006 4.320 4.320 0.010 0.000 0.219 152 A C 1.921 179.537 177.584 0.054 0.000 1.156 152 A CA 1.647 53.735 52.037 0.084 0.000 0.671 152 A CB -0.015 19.036 19.000 0.086 0.000 0.794 152 A HN 0.633 nan 8.150 nan 0.000 0.459 153 A N -0.111 122.734 122.820 0.043 0.000 1.859 153 A HA 0.098 4.423 4.320 0.010 0.000 0.212 153 A C 2.365 179.963 177.584 0.023 0.000 1.238 153 A CA 1.677 53.733 52.037 0.031 0.000 0.613 153 A CB -0.704 18.314 19.000 0.029 0.000 0.904 153 A HN 0.898 nan 8.150 nan 0.000 0.457 154 S N -2.095 113.616 115.700 0.020 0.000 2.524 154 S HA 0.390 4.866 4.470 0.010 0.000 0.216 154 S C 1.433 176.028 174.600 -0.009 0.000 0.987 154 S CA 1.105 59.311 58.200 0.010 0.000 0.909 154 S CB 0.090 63.298 63.200 0.014 0.000 0.781 154 S HN 1.970 nan 8.310 nan 0.000 0.521 155 G N 1.909 110.703 108.800 -0.011 0.000 2.155 155 G HA2 -0.281 3.685 3.960 0.010 0.000 0.257 155 G HA3 -0.281 3.685 3.960 0.010 0.000 0.257 155 G C 0.209 175.045 174.900 -0.107 0.000 0.983 155 G CA 0.540 45.614 45.100 -0.043 0.000 0.676 155 G HN 1.173 nan 8.290 nan 0.000 0.528 156 T N -0.919 113.570 114.554 -0.109 0.000 2.909 156 T HA 0.640 4.996 4.350 0.010 0.000 0.289 156 T C -2.339 172.203 174.700 -0.262 0.000 1.005 156 T CA -1.726 60.239 62.100 -0.225 0.000 1.084 156 T CB 2.497 71.280 68.868 -0.142 0.000 0.975 156 T HN 0.054 nan 8.240 nan 0.000 0.509 157 P HA 0.252 nan 4.420 nan 0.000 0.271 157 P C -0.071 177.206 177.300 -0.039 0.000 1.218 157 P CA -0.577 62.303 63.100 -0.367 0.000 0.780 157 P CB 0.640 31.829 31.700 -0.853 0.000 0.901 158 L N 1.652 122.977 121.223 0.171 0.000 2.586 158 L HA 0.376 4.722 4.340 0.010 0.000 0.204 158 L C 0.588 177.600 176.870 0.237 0.000 1.053 158 L CA 1.208 56.176 54.840 0.214 0.000 0.856 158 L CB -0.239 41.905 42.059 0.142 0.000 1.192 158 L HN 0.347 nan 8.230 nan 0.000 0.484 159 R N 0.004 120.663 120.500 0.265 0.000 2.548 159 R HA 0.438 4.784 4.340 0.010 0.000 0.280 159 R C -1.517 174.931 176.300 0.247 0.000 1.061 159 R CA -0.374 55.813 56.100 0.146 0.000 0.915 159 R CB 1.433 31.781 30.300 0.081 0.000 1.210 159 R HN 0.046 nan 8.270 nan 0.000 0.442 160 M N 5.686 125.360 119.600 0.124 0.000 2.101 160 M HA 0.356 4.842 4.480 0.010 0.000 0.340 160 M C -1.535 174.760 176.300 -0.008 0.000 1.057 160 M CA -0.758 54.626 55.300 0.139 0.000 0.984 160 M CB 1.479 34.215 32.600 0.226 0.000 1.560 160 M HN 0.387 nan 8.290 nan 0.000 0.435 161 V N 4.443 124.365 119.914 0.013 0.000 2.357 161 V HA 0.419 4.545 4.120 0.010 0.000 0.284 161 V C -0.212 175.824 176.094 -0.097 0.000 1.018 161 V CA -0.522 61.741 62.300 -0.062 0.000 0.841 161 V CB 1.487 33.318 31.823 0.013 0.000 0.991 161 V HN 0.833 nan 8.190 nan 0.000 0.437 162 T N 4.112 118.587 114.554 -0.131 0.000 2.821 162 T HA 0.729 5.085 4.350 0.010 0.000 0.307 162 T C 0.350 175.007 174.700 -0.072 0.000 1.034 162 T CA 0.250 62.288 62.100 -0.104 0.000 0.953 162 T CB 0.845 69.665 68.868 -0.080 0.000 0.968 162 T HN 1.443 nan 8.240 nan 0.000 0.462 163 G N 2.954 111.714 108.800 -0.067 0.000 2.479 163 G HA2 0.031 3.997 3.960 0.010 0.000 0.686 163 G HA3 0.031 3.997 3.960 0.010 0.000 0.686 163 G C -1.243 173.637 174.900 -0.034 0.000 1.295 163 G CA -1.120 43.964 45.100 -0.028 0.000 0.922 163 G HN 0.709 nan 8.290 nan 0.000 0.582 164 D N -0.270 120.122 120.400 -0.014 0.000 2.343 164 D HA 0.364 5.010 4.640 0.010 0.000 0.255 164 D C 1.428 177.735 176.300 0.011 0.000 1.187 164 D CA -0.068 53.927 54.000 -0.008 0.000 0.875 164 D CB 0.890 41.688 40.800 -0.004 0.000 1.136 164 D HN 0.435 nan 8.370 nan 0.000 0.469 165 E N 2.403 122.609 120.200 0.010 0.000 2.409 165 E HA -0.130 4.226 4.350 0.010 0.000 0.198 165 E C 1.362 177.980 176.600 0.030 0.000 1.024 165 E CA 0.463 56.876 56.400 0.022 0.000 0.861 165 E CB 0.149 29.861 29.700 0.020 0.000 0.788 165 E HN 0.614 nan 8.360 nan 0.000 0.521 166 A N 0.648 123.481 122.820 0.022 0.000 2.067 166 A HA -0.082 4.244 4.320 0.010 0.000 0.217 166 A C 2.151 179.750 177.584 0.025 0.000 1.156 166 A CA 1.460 53.510 52.037 0.021 0.000 0.683 166 A CB 0.058 19.065 19.000 0.012 0.000 0.808 166 A HN 0.297 nan 8.150 nan 0.000 0.455 167 S N -2.099 113.618 115.700 0.029 0.000 2.979 167 S HA 0.455 4.931 4.470 0.010 0.000 0.243 167 S C 0.522 175.151 174.600 0.048 0.000 1.036 167 S CA 0.251 58.469 58.200 0.031 0.000 0.846 167 S CB 0.126 63.339 63.200 0.022 0.000 0.806 167 S HN 0.327 nan 8.310 nan 0.000 0.568 168 R N 0.583 121.122 120.500 0.065 0.000 2.572 168 R HA 0.703 5.049 4.340 0.010 0.000 0.273 168 R C -1.967 174.419 176.300 0.143 0.000 1.168 168 R CA 0.554 56.724 56.100 0.117 0.000 1.021 168 R CB 1.707 32.069 30.300 0.102 0.000 1.249 168 R HN 0.655 nan 8.270 nan 0.000 0.423 169 A N 2.340 125.272 122.820 0.186 0.000 2.488 169 A HA 0.607 4.933 4.320 0.010 0.000 0.298 169 A C -1.086 176.484 177.584 -0.023 0.000 1.044 169 A CA -0.513 51.570 52.037 0.077 0.000 0.693 169 A CB 1.931 20.924 19.000 -0.012 0.000 1.272 169 A HN 0.626 nan 8.150 nan 0.000 0.402 170 S N 0.893 116.390 115.700 -0.339 0.000 2.565 170 S HA 0.650 5.125 4.470 0.010 0.000 0.274 170 S C -0.702 173.502 174.600 -0.661 0.000 1.309 170 S CA -0.064 57.556 58.200 -0.967 0.000 1.043 170 S CB -0.040 62.570 63.200 -0.984 0.000 0.939 170 S HN 0.606 nan 8.310 nan 0.000 0.504 171 L N 4.568 125.270 121.223 -0.868 0.000 2.385 171 L HA 0.603 4.949 4.340 0.010 0.000 0.273 171 L C -0.230 176.171 176.870 -0.781 0.000 0.990 171 L CA -0.187 54.152 54.840 -0.835 0.000 0.821 171 L CB 2.059 43.367 42.059 -1.253 0.000 1.279 171 L HN 0.701 nan 8.230 nan 0.000 0.412 172 R N 1.836 122.026 120.500 -0.517 0.000 2.502 172 R HA 0.528 4.874 4.340 0.010 0.000 0.300 172 R C -1.540 174.328 176.300 -0.720 0.000 0.984 172 R CA -0.898 54.905 56.100 -0.494 0.000 0.882 172 R CB 1.842 31.893 30.300 -0.415 0.000 1.180 172 R HN 0.408 nan 8.270 nan 0.000 0.444 173 D N 2.102 122.178 120.400 -0.541 0.000 2.163 173 D HA 0.281 4.927 4.640 0.010 0.000 0.248 173 D C -0.724 175.221 176.300 -0.591 0.000 1.035 173 D CA -0.089 53.638 54.000 -0.454 0.000 0.872 173 D CB 1.026 41.784 40.800 -0.069 0.000 1.183 173 D HN 0.272 nan 8.370 nan 0.000 0.445 174 F N 1.882 121.891 119.950 0.098 0.000 2.453 174 F HA 0.296 4.828 4.527 0.009 0.000 0.358 174 F C -1.584 174.251 175.800 0.060 0.000 1.129 174 F CA -2.016 56.046 58.000 0.103 0.000 1.200 174 F CB 1.568 40.636 39.000 0.114 0.000 1.431 174 F HN 0.150 nan 8.300 nan 0.000 0.503 175 P HA -0.030 nan 4.420 nan 0.000 0.229 175 P C -0.013 177.347 177.300 0.100 0.000 1.160 175 P CA 0.988 64.146 63.100 0.097 0.000 0.777 175 P CB 0.271 32.003 31.700 0.054 0.000 0.814 176 N N -1.664 117.110 118.700 0.122 0.000 2.651 176 N HA 0.078 4.824 4.740 0.010 0.000 0.277 176 N C -0.983 174.601 175.510 0.125 0.000 1.787 176 N CA -0.552 52.563 53.050 0.109 0.000 0.818 176 N CB -0.597 37.952 38.487 0.103 0.000 1.316 176 N HN -0.285 nan 8.380 nan 0.000 0.503 177 V N 0.711 120.708 119.914 0.139 0.000 2.540 177 V HA 0.146 4.272 4.120 0.010 0.000 0.297 177 V C 0.684 176.866 176.094 0.147 0.000 1.024 177 V CA 0.167 62.566 62.300 0.165 0.000 1.105 177 V CB 0.651 32.554 31.823 0.134 0.000 0.938 177 V HN 0.622 nan 8.190 nan 0.000 0.482 178 S N 3.560 119.364 115.700 0.172 0.000 2.472 178 S HA 0.382 4.858 4.470 0.010 0.000 0.303 178 S C 0.374 175.090 174.600 0.194 0.000 1.099 178 S CA -0.747 57.550 58.200 0.161 0.000 1.077 178 S CB 1.366 64.662 63.200 0.160 0.000 1.031 178 S HN 0.805 nan 8.310 nan 0.000 0.487 179 E N 2.598 122.897 120.200 0.165 0.000 2.419 179 E HA 0.263 4.619 4.350 0.010 0.000 0.190 179 E C 0.539 177.229 176.600 0.151 0.000 1.040 179 E CA -0.337 56.168 56.400 0.176 0.000 0.900 179 E CB 0.521 30.306 29.700 0.143 0.000 1.054 179 E HN 0.700 nan 8.360 nan 0.000 0.462 180 A N 2.038 124.945 122.820 0.145 0.000 2.406 180 A HA 0.101 4.427 4.320 0.010 0.000 0.243 180 A C 0.151 177.818 177.584 0.137 0.000 1.082 180 A CA -0.577 51.536 52.037 0.127 0.000 0.786 180 A CB 0.129 19.200 19.000 0.119 0.000 1.029 180 A HN 0.232 nan 8.150 nan 0.000 0.495 181 E N 0.415 120.682 120.200 0.112 0.000 2.608 181 E HA 0.206 4.562 4.350 0.010 0.000 0.259 181 E C -0.929 175.743 176.600 0.120 0.000 0.951 181 E CA 0.647 57.111 56.400 0.107 0.000 0.945 181 E CB -0.205 29.542 29.700 0.078 0.000 0.916 181 E HN 0.359 nan 8.360 nan 0.000 0.477 182 I N 4.417 125.067 120.570 0.134 0.000 2.330 182 I HA 0.275 4.451 4.170 0.010 0.000 0.289 182 I C -2.055 174.084 176.117 0.037 0.000 1.001 182 I CA -2.576 58.791 61.300 0.111 0.000 1.193 182 I CB 1.185 39.297 38.000 0.187 0.000 1.345 182 I HN 0.441 nan 8.210 nan 0.000 0.461 183 P HA 0.094 nan 4.420 nan 0.000 0.271 183 P C 0.311 177.552 177.300 -0.098 0.000 1.216 183 P CA -0.229 62.837 63.100 -0.056 0.000 0.776 183 P CB 0.719 32.372 31.700 -0.078 0.000 0.881 184 D N 2.502 122.892 120.400 -0.016 0.000 2.248 184 D HA -0.291 4.355 4.640 0.010 0.000 0.189 184 D C 1.854 178.107 176.300 -0.079 0.000 1.011 184 D CA 2.350 56.358 54.000 0.014 0.000 0.868 184 D CB -0.460 40.341 40.800 0.002 0.000 0.931 184 D HN 0.454 nan 8.370 nan 0.000 0.449 185 A N 0.469 123.210 122.820 -0.132 0.000 2.032 185 A HA -0.182 4.144 4.320 0.010 0.000 0.221 185 A C 2.569 179.973 177.584 -0.301 0.000 1.165 185 A CA 1.373 53.304 52.037 -0.176 0.000 0.645 185 A CB -0.660 18.253 19.000 -0.146 0.000 0.807 185 A HN 0.209 nan 8.150 nan 0.000 0.453 186 V N -1.606 118.014 119.914 -0.490 0.000 2.490 186 V HA -0.213 3.912 4.120 0.010 0.000 0.250 186 V C 1.803 177.365 176.094 -0.886 0.000 1.061 186 V CA 1.792 63.566 62.300 -0.877 0.000 1.064 186 V CB -0.829 30.185 31.823 -1.348 0.000 0.670 186 V HN 0.613 nan 8.190 nan 0.000 0.461 187 F N 0.136 119.906 119.950 -0.300 0.000 2.727 187 F HA 0.526 5.059 4.527 0.009 0.000 0.302 187 F C 1.392 177.060 175.800 -0.221 0.000 1.097 187 F CA -0.426 57.427 58.000 -0.244 0.000 1.330 187 F CB -0.916 37.966 39.000 -0.197 0.000 1.084 187 F HN 0.007 nan 8.300 nan 0.000 0.578 188 A N 0.998 123.744 122.820 -0.124 0.000 2.507 188 A HA 0.457 4.783 4.320 0.010 0.000 0.235 188 A C 1.131 178.535 177.584 -0.300 0.000 1.070 188 A CA 0.003 51.932 52.037 -0.179 0.000 0.768 188 A CB -0.274 18.620 19.000 -0.177 0.000 1.011 188 A HN 0.379 nan 8.150 nan 0.000 0.502 189 A N 0.000 122.560 122.820 -0.433 0.000 2.254 189 A HA 0.000 4.326 4.320 0.010 0.000 0.244 189 A CA 0.000 51.501 52.037 -0.893 0.000 0.836 189 A CB 0.000 18.529 19.000 -0.784 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486