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 1rno_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.606 176.600 0.011 0.000 1.382 2 E CA 0.000 56.405 56.400 0.009 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 T N 0.143 114.703 114.554 0.010 0.000 2.766 3 T HA 0.458 4.811 4.350 0.004 0.000 0.295 3 T C 1.316 176.020 174.700 0.007 0.000 1.024 3 T CA 0.119 62.223 62.100 0.007 0.000 1.018 3 T CB 1.434 70.305 68.868 0.004 0.000 1.002 3 T HN 0.516 nan 8.240 nan 0.000 0.532 4 A N 1.036 123.851 122.820 -0.007 0.000 1.933 4 A HA 0.195 4.517 4.320 0.004 0.000 0.218 4 A C 2.638 180.214 177.584 -0.014 0.000 1.175 4 A CA 1.692 53.713 52.037 -0.026 0.000 0.628 4 A CB -1.513 17.442 19.000 -0.074 0.000 0.814 4 A HN 1.215 nan 8.150 nan 0.000 0.444 5 A N -0.149 122.660 122.820 -0.019 0.000 1.898 5 A HA 0.188 4.510 4.320 0.004 0.000 0.216 5 A C 2.484 180.113 177.584 0.075 0.000 1.181 5 A CA 1.969 54.005 52.037 -0.001 0.000 0.620 5 A CB -0.942 18.044 19.000 -0.024 0.000 0.819 5 A HN 1.025 nan 8.150 nan 0.000 0.442 6 A N -0.197 122.654 122.820 0.051 0.000 1.930 6 A HA -0.134 4.189 4.320 0.004 0.000 0.217 6 A C 2.098 179.717 177.584 0.059 0.000 1.175 6 A CA 1.982 54.051 52.037 0.054 0.000 0.627 6 A CB -0.405 18.612 19.000 0.028 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.406 119.028 120.400 0.055 0.000 2.097 7 K HA -0.124 4.199 4.320 0.004 0.000 0.205 7 K C 1.709 178.344 176.600 0.057 0.000 1.050 7 K CA 1.503 57.812 56.287 0.036 0.000 0.938 7 K CB -0.344 32.176 32.500 0.034 0.000 0.718 7 K HN 0.400 nan 8.250 nan 0.000 0.442 8 F N 1.959 121.906 119.950 -0.006 0.000 2.113 8 F HA -0.123 4.407 4.527 0.004 0.000 0.297 8 F C 1.738 177.572 175.800 0.057 0.000 1.103 8 F CA 1.701 59.748 58.000 0.078 0.000 1.248 8 F CB -0.016 39.022 39.000 0.063 0.000 0.999 8 F HN 0.110 nan 8.300 nan 0.000 0.475 9 E N -0.023 120.312 120.200 0.226 0.000 2.077 9 E HA -0.266 4.087 4.350 0.004 0.000 0.193 9 E C 2.319 178.898 176.600 -0.036 0.000 0.989 9 E CA 1.314 57.777 56.400 0.106 0.000 0.800 9 E CB -0.284 29.491 29.700 0.125 0.000 0.746 9 E HN 0.389 nan 8.360 nan 0.000 0.452 10 R N 0.907 121.380 120.500 -0.045 0.000 2.075 10 R HA -0.153 4.190 4.340 0.004 0.000 0.232 10 R C 2.073 178.279 176.300 -0.156 0.000 1.126 10 R CA 1.492 57.552 56.100 -0.067 0.000 0.963 10 R CB 0.078 30.347 30.300 -0.052 0.000 0.858 10 R HN 0.201 nan 8.270 nan 0.000 0.435 11 Q N -1.414 118.181 119.800 -0.341 0.000 2.245 11 Q HA -0.073 4.270 4.340 0.004 0.000 0.201 11 Q C 0.923 176.292 176.000 -1.052 0.000 0.955 11 Q CA 0.805 56.208 55.803 -0.667 0.000 0.870 11 Q CB 0.416 28.624 28.738 -0.883 0.000 0.945 11 Q HN 0.577 nan 8.270 nan 0.000 0.461 12 H N -1.904 116.834 119.070 -0.553 0.000 3.440 12 H HA 0.241 4.799 4.556 0.005 0.000 0.259 12 H C 0.139 175.287 175.328 -0.300 0.000 1.120 12 H CA -0.018 55.627 56.048 -0.671 0.000 1.191 12 H CB 0.860 30.005 29.762 -1.029 0.000 1.537 12 H HN 0.095 nan 8.280 nan 0.000 0.547 13 M N 1.520 121.080 119.600 -0.066 0.000 2.188 13 M HA 0.167 4.650 4.480 0.004 0.000 0.357 13 M C -0.271 176.075 176.300 0.077 0.000 1.204 13 M CA -0.039 55.282 55.300 0.036 0.000 1.095 13 M CB 1.246 33.882 32.600 0.059 0.000 1.604 13 M HN -0.013 nan 8.290 nan 0.000 0.464 14 D N 1.296 121.712 120.400 0.026 0.000 2.656 14 D HA 0.271 4.913 4.640 0.004 0.000 0.303 14 D C -0.024 176.304 176.300 0.047 0.000 1.199 14 D CA -0.065 53.935 54.000 0.001 0.000 0.797 14 D CB 0.585 41.345 40.800 -0.066 0.000 1.170 14 D HN 0.413 nan 8.370 nan 0.000 0.509 15 S N -0.604 115.133 115.700 0.062 0.000 2.607 15 S HA -0.080 4.393 4.470 0.004 0.000 0.224 15 S C 1.883 176.535 174.600 0.086 0.000 0.969 15 S CA 0.559 58.809 58.200 0.083 0.000 0.927 15 S CB 0.066 63.306 63.200 0.066 0.000 0.772 15 S HN 0.505 nan 8.310 nan 0.000 0.533 16 S N 1.401 117.150 115.700 0.082 0.000 2.496 16 S HA 0.006 4.478 4.470 0.004 0.000 0.224 16 S C 0.934 175.581 174.600 0.078 0.000 0.996 16 S CA 0.338 58.576 58.200 0.064 0.000 0.927 16 S CB -0.389 62.835 63.200 0.040 0.000 0.774 16 S HN 0.524 nan 8.310 nan 0.000 0.524 17 T N -0.609 114.027 114.554 0.137 0.000 2.908 17 T HA 0.605 4.957 4.350 0.004 0.000 0.290 17 T C 0.772 175.516 174.700 0.072 0.000 1.034 17 T CA -0.139 62.015 62.100 0.091 0.000 1.010 17 T CB 1.777 70.687 68.868 0.070 0.000 1.068 17 T HN 0.157 nan 8.240 nan 0.000 0.481 18 S N 0.392 116.051 115.700 -0.067 0.000 2.496 18 S HA 0.539 5.012 4.470 0.004 0.000 0.224 18 S C 0.759 175.162 174.600 -0.327 0.000 0.996 18 S CA 0.135 58.275 58.200 -0.100 0.000 0.927 18 S CB -0.479 62.680 63.200 -0.068 0.000 0.774 18 S HN 1.627 nan 8.310 nan 0.000 0.524 19 A N -0.057 122.387 122.820 -0.626 0.000 2.549 19 A HA 0.698 5.021 4.320 0.004 0.000 0.291 19 A C -0.704 176.399 177.584 -0.801 0.000 1.034 19 A CA -0.514 50.973 52.037 -0.918 0.000 0.655 19 A CB -0.122 18.629 19.000 -0.415 0.000 1.299 19 A HN 1.123 nan 8.150 nan 0.000 0.427 20 A N 1.030 123.353 122.820 -0.829 0.000 2.491 20 A HA 0.494 4.817 4.320 0.004 0.000 0.261 20 A C 1.369 178.763 177.584 -0.316 0.000 1.101 20 A CA 0.540 52.128 52.037 -0.747 0.000 0.772 20 A CB -0.497 18.070 19.000 -0.721 0.000 1.043 20 A HN 2.016 nan 8.150 nan 0.000 0.501 21 S N 2.406 117.999 115.700 -0.178 0.000 2.345 21 S HA 0.011 4.483 4.470 0.004 0.000 0.220 21 S C 1.027 175.611 174.600 -0.027 0.000 1.031 21 S CA 0.995 59.155 58.200 -0.067 0.000 0.996 21 S CB -0.608 62.598 63.200 0.009 0.000 0.882 21 S HN 1.652 nan 8.310 nan 0.000 0.445 22 S N 0.296 116.007 115.700 0.018 0.000 2.720 22 S HA 0.554 5.026 4.470 0.004 0.000 0.287 22 S C 0.650 175.289 174.600 0.064 0.000 1.168 22 S CA -0.154 58.066 58.200 0.032 0.000 0.832 22 S CB 1.245 64.471 63.200 0.043 0.000 1.166 22 S HN 0.439 nan 8.310 nan 0.000 0.493 23 S N -0.016 115.716 115.700 0.054 0.000 2.515 23 S HA -0.016 4.457 4.470 0.004 0.000 0.231 23 S C 0.773 175.430 174.600 0.095 0.000 0.987 23 S CA 1.013 59.256 58.200 0.071 0.000 0.936 23 S CB -0.967 62.264 63.200 0.052 0.000 0.766 23 S HN 0.711 nan 8.310 nan 0.000 0.528 24 N N -0.132 118.621 118.700 0.088 0.000 2.336 24 N HA 0.212 4.955 4.740 0.004 0.000 0.189 24 N C 0.941 176.499 175.510 0.080 0.000 1.113 24 N CA -0.026 53.071 53.050 0.078 0.000 0.858 24 N CB -0.222 38.289 38.487 0.041 0.000 0.970 24 N HN 0.493 nan 8.380 nan 0.000 0.471 25 Y N 0.692 120.984 120.300 -0.013 0.000 2.102 25 Y HA -0.412 4.141 4.550 0.005 0.000 0.280 25 Y C 1.999 177.857 175.900 -0.069 0.000 1.178 25 Y CA 1.624 59.695 58.100 -0.049 0.000 1.146 25 Y CB -0.455 37.981 38.460 -0.041 0.000 0.968 25 Y HN 0.132 nan 8.280 nan 0.000 0.504 26 c N 0.535 119.196 118.600 0.102 0.000 2.440 26 c HA -0.168 4.404 4.570 0.004 0.000 0.278 26 c C 2.461 176.485 174.090 -0.110 0.000 1.295 26 c CA 1.508 57.831 56.329 -0.009 0.000 1.738 26 c CB -1.683 40.926 42.510 0.164 0.000 1.987 26 c HN 0.669 nan 8.230 nan 0.000 0.492 27 N N 0.121 118.840 118.700 0.032 0.000 2.120 27 N HA -0.185 4.558 4.740 0.004 0.000 0.188 27 N C 1.874 177.354 175.510 -0.050 0.000 1.024 27 N CA 1.150 54.247 53.050 0.078 0.000 0.852 27 N CB -0.143 38.405 38.487 0.102 0.000 1.003 27 N HN 0.646 nan 8.380 nan 0.000 0.424 28 Q N -0.099 119.620 119.800 -0.135 0.000 2.046 28 Q HA -0.013 4.329 4.340 0.004 0.000 0.200 28 Q C 1.953 177.780 176.000 -0.289 0.000 0.975 28 Q CA 1.055 56.745 55.803 -0.188 0.000 0.836 28 Q CB 0.071 28.680 28.738 -0.215 0.000 0.896 28 Q HN 0.359 nan 8.270 nan 0.000 0.428 29 M N -0.283 119.010 119.600 -0.511 0.000 2.200 29 M HA -0.052 4.431 4.480 0.004 0.000 0.265 29 M C 2.027 178.138 176.300 -0.315 0.000 1.066 29 M CA 1.151 56.083 55.300 -0.613 0.000 1.127 29 M CB -0.514 31.295 32.600 -1.318 0.000 1.379 29 M HN 0.314 nan 8.290 nan 0.000 0.420 30 M N -0.233 119.220 119.600 -0.245 0.000 2.213 30 M HA -0.175 4.307 4.480 0.004 0.000 0.263 30 M C 2.060 178.304 176.300 -0.093 0.000 1.062 30 M CA 1.451 56.645 55.300 -0.176 0.000 1.105 30 M CB -1.189 31.122 32.600 -0.481 0.000 1.385 30 M HN 0.262 nan 8.290 nan 0.000 0.417 31 K N 0.599 120.948 120.400 -0.084 0.000 2.031 31 K HA -0.086 4.236 4.320 0.004 0.000 0.205 31 K C 2.069 178.638 176.600 -0.051 0.000 1.049 31 K CA 1.667 57.934 56.287 -0.033 0.000 0.939 31 K CB 0.076 32.562 32.500 -0.022 0.000 0.717 31 K HN 0.337 nan 8.250 nan 0.000 0.438 32 S N 0.336 115.981 115.700 -0.092 0.000 2.474 32 S HA -0.019 4.454 4.470 0.004 0.000 0.235 32 S C 1.446 176.004 174.600 -0.069 0.000 0.997 32 S CA 0.471 58.620 58.200 -0.085 0.000 0.949 32 S CB -0.069 63.063 63.200 -0.113 0.000 0.766 32 S HN 0.203 nan 8.310 nan 0.000 0.517 33 R N 1.521 121.984 120.500 -0.062 0.000 2.388 33 R HA 0.266 4.608 4.340 0.004 0.000 0.247 33 R C -0.195 176.084 176.300 -0.035 0.000 0.931 33 R CA -0.071 56.008 56.100 -0.035 0.000 1.082 33 R CB -0.915 29.395 30.300 0.017 0.000 1.135 33 R HN 0.414 nan 8.270 nan 0.000 0.525 34 N N 0.755 119.437 118.700 -0.029 0.000 2.754 34 N HA -0.177 4.565 4.740 0.004 0.000 0.248 34 N C 0.269 175.768 175.510 -0.018 0.000 1.093 34 N CA 0.577 53.617 53.050 -0.016 0.000 0.699 34 N CB -1.559 36.919 38.487 -0.015 0.000 1.016 34 N HN 0.307 nan 8.380 nan 0.000 0.552 35 L N -0.448 120.761 121.223 -0.024 0.000 2.607 35 L HA 0.110 4.452 4.340 0.004 0.000 0.228 35 L C 1.683 178.567 176.870 0.023 0.000 1.123 35 L CA 1.028 55.850 54.840 -0.030 0.000 0.890 35 L CB 0.049 42.060 42.059 -0.081 0.000 1.103 35 L HN 0.267 nan 8.230 nan 0.000 0.468 36 T N -5.798 108.792 114.554 0.059 0.000 3.040 36 T HA 0.101 4.453 4.350 0.004 0.000 0.266 36 T C 1.445 176.239 174.700 0.157 0.000 1.005 36 T CA -0.322 61.865 62.100 0.144 0.000 0.906 36 T CB 0.537 69.525 68.868 0.199 0.000 1.082 36 T HN -0.128 nan 8.240 nan 0.000 0.531 37 K N 2.614 123.061 120.400 0.079 0.000 1.990 37 K HA -0.168 4.155 4.320 0.004 0.000 0.225 37 K C 1.535 178.164 176.600 0.048 0.000 1.053 37 K CA 2.427 58.759 56.287 0.074 0.000 0.982 37 K CB -0.424 32.090 32.500 0.023 0.000 0.734 37 K HN 0.345 nan 8.250 nan 0.000 0.448 38 D N -0.968 119.361 120.400 -0.118 0.000 2.388 38 D HA 0.044 4.687 4.640 0.004 0.000 0.208 38 D C 0.478 176.284 176.300 -0.823 0.000 1.035 38 D CA 0.215 54.037 54.000 -0.297 0.000 0.875 38 D CB 0.574 41.276 40.800 -0.163 0.000 0.984 38 D HN 0.324 nan 8.370 nan 0.000 0.508 39 R N -0.793 119.344 120.500 -0.605 0.000 2.795 39 R HA 0.505 4.848 4.340 0.004 0.000 0.268 39 R C -1.504 174.682 176.300 -0.190 0.000 1.041 39 R CA -0.672 55.080 56.100 -0.580 0.000 0.927 39 R CB 0.889 31.022 30.300 -0.280 0.000 1.235 39 R HN -0.186 nan 8.270 nan 0.000 0.463 40 c N 1.648 120.230 118.600 -0.029 0.000 2.265 40 c HA 0.376 4.948 4.570 0.004 0.000 0.332 40 c C 0.211 174.373 174.090 0.120 0.000 1.248 40 c CA -0.537 55.872 56.329 0.134 0.000 1.727 40 c CB 0.124 42.711 42.510 0.128 0.000 2.348 40 c HN 0.697 nan 8.230 nan 0.000 0.519 41 K N 4.434 124.925 120.400 0.150 0.000 2.447 41 K HA 0.066 4.389 4.320 0.004 0.000 0.281 41 K C -1.366 175.360 176.600 0.210 0.000 1.031 41 K CA -0.721 55.630 56.287 0.107 0.000 1.019 41 K CB 0.869 33.395 32.500 0.042 0.000 0.918 41 K HN 0.392 nan 8.250 nan 0.000 0.476 42 P HA -0.092 nan 4.420 nan 0.000 0.216 42 P C -0.343 177.069 177.300 0.187 0.000 1.153 42 P CA 0.632 63.813 63.100 0.136 0.000 0.844 42 P CB 0.303 32.041 31.700 0.063 0.000 0.787 43 V N -0.486 119.506 119.914 0.129 0.000 2.760 43 V HA 0.545 4.667 4.120 0.004 0.000 0.309 43 V C -0.709 175.395 176.094 0.017 0.000 1.077 43 V CA -0.600 61.757 62.300 0.096 0.000 0.910 43 V CB 1.818 33.683 31.823 0.070 0.000 1.008 43 V HN -0.021 nan 8.190 nan 0.000 0.424 44 N N 1.163 119.828 118.700 -0.057 0.000 2.367 44 N HA 0.594 5.336 4.740 0.004 0.000 0.278 44 N C -1.240 174.073 175.510 -0.329 0.000 1.117 44 N CA -0.257 52.662 53.050 -0.219 0.000 0.867 44 N CB 2.465 40.731 38.487 -0.369 0.000 1.649 44 N HN 0.646 nan 8.380 nan 0.000 0.479 45 T N 2.354 116.614 114.554 -0.491 0.000 2.823 45 T HA 0.531 4.884 4.350 0.004 0.000 0.279 45 T C -1.017 173.266 174.700 -0.696 0.000 0.998 45 T CA -0.170 61.587 62.100 -0.572 0.000 0.994 45 T CB 0.279 68.562 68.868 -0.975 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.594 121.404 119.950 -0.234 0.000 2.443 46 F HA 0.572 5.101 4.527 0.003 0.000 0.335 46 F C 0.040 175.640 175.800 -0.334 0.000 1.104 46 F CA -0.957 56.892 58.000 -0.251 0.000 1.013 46 F CB 1.477 40.386 39.000 -0.151 0.000 1.136 46 F HN 0.167 nan 8.300 nan 0.000 0.470 47 V N 3.444 123.282 119.914 -0.126 0.000 2.370 47 V HA 0.221 4.343 4.120 0.004 0.000 0.283 47 V C -0.119 175.881 176.094 -0.157 0.000 1.023 47 V CA -0.817 61.433 62.300 -0.084 0.000 0.857 47 V CB 0.950 32.813 31.823 0.067 0.000 0.985 47 V HN 0.649 nan 8.190 nan 0.000 0.443 48 H N 4.447 123.566 119.070 0.081 0.000 2.553 48 H HA 0.476 5.035 4.556 0.004 0.000 0.222 48 H C -0.312 175.047 175.328 0.051 0.000 1.779 48 H CA -0.164 55.916 56.048 0.053 0.000 1.241 48 H CB 0.352 30.118 29.762 0.007 0.000 1.647 48 H HN 0.634 nan 8.280 nan 0.000 0.523 49 E N 0.706 120.978 120.200 0.121 0.000 2.433 49 E HA 0.178 4.531 4.350 0.004 0.000 0.278 49 E C -0.157 176.495 176.600 0.086 0.000 0.976 49 E CA -0.750 55.710 56.400 0.100 0.000 0.793 49 E CB 1.874 31.631 29.700 0.095 0.000 1.311 49 E HN 0.360 nan 8.360 nan 0.000 0.460 50 S N 0.219 115.963 115.700 0.072 0.000 2.579 50 S HA 0.027 4.499 4.470 0.004 0.000 0.275 50 S C 1.236 175.880 174.600 0.073 0.000 1.345 50 S CA -0.521 57.718 58.200 0.065 0.000 1.031 50 S CB 0.613 63.843 63.200 0.051 0.000 0.892 50 S HN 0.550 nan 8.310 nan 0.000 0.529 51 L N 2.279 123.545 121.223 0.072 0.000 2.079 51 L HA -0.025 4.317 4.340 0.004 0.000 0.210 51 L C 2.546 179.453 176.870 0.061 0.000 1.081 51 L CA 2.404 57.294 54.840 0.083 0.000 0.752 51 L CB -1.558 40.545 42.059 0.074 0.000 0.896 51 L HN 0.951 nan 8.230 nan 0.000 0.433 52 A N -1.091 121.755 122.820 0.044 0.000 1.933 52 A HA -0.210 4.112 4.320 0.004 0.000 0.218 52 A C 1.999 179.599 177.584 0.028 0.000 1.175 52 A CA 1.835 53.889 52.037 0.029 0.000 0.628 52 A CB -0.751 18.265 19.000 0.026 0.000 0.814 52 A HN 0.511 nan 8.150 nan 0.000 0.444 53 D N -0.660 119.764 120.400 0.041 0.000 2.183 53 D HA -0.051 4.592 4.640 0.004 0.000 0.203 53 D C 1.964 178.289 176.300 0.041 0.000 0.969 53 D CA 1.061 55.086 54.000 0.043 0.000 0.842 53 D CB -0.085 40.748 40.800 0.054 0.000 0.957 53 D HN 0.215 nan 8.370 nan 0.000 0.484 54 V N 0.418 120.368 119.914 0.061 0.000 2.488 54 V HA -0.165 3.957 4.120 0.004 0.000 0.246 54 V C 2.312 178.406 176.094 -0.000 0.000 1.046 54 V CA 1.266 63.611 62.300 0.075 0.000 1.053 54 V CB -0.352 31.573 31.823 0.171 0.000 0.679 54 V HN 0.157 nan 8.190 nan 0.000 0.458 55 Q N -0.052 119.740 119.800 -0.013 0.000 2.167 55 Q HA -0.110 4.233 4.340 0.004 0.000 0.202 55 Q C 2.307 178.253 176.000 -0.091 0.000 0.970 55 Q CA 1.523 57.280 55.803 -0.077 0.000 0.855 55 Q CB -0.349 28.358 28.738 -0.051 0.000 0.911 55 Q HN 0.663 nan 8.270 nan 0.000 0.438 56 A N 0.157 122.945 122.820 -0.052 0.000 2.125 56 A HA -0.092 4.230 4.320 0.004 0.000 0.219 56 A C 2.130 179.653 177.584 -0.101 0.000 1.156 56 A CA 0.789 52.792 52.037 -0.056 0.000 0.671 56 A CB -0.317 18.675 19.000 -0.013 0.000 0.794 56 A HN 0.209 nan 8.150 nan 0.000 0.459 57 V N -1.145 118.702 119.914 -0.113 0.000 2.626 57 V HA -0.271 3.851 4.120 0.004 0.000 0.252 57 V C 2.238 178.193 176.094 -0.232 0.000 1.067 57 V CA 1.706 63.921 62.300 -0.142 0.000 1.081 57 V CB -0.999 30.772 31.823 -0.087 0.000 0.686 57 V HN 0.708 nan 8.190 nan 0.000 0.468 58 c N 0.624 119.024 118.600 -0.333 0.000 2.485 58 c HA -0.014 4.558 4.570 0.004 0.000 0.283 58 c C 2.452 176.114 174.090 -0.714 0.000 1.478 58 c CA 1.119 57.052 56.329 -0.660 0.000 1.741 58 c CB -1.540 40.671 42.510 -0.498 0.000 1.675 58 c HN 0.721 nan 8.230 nan 0.000 0.573 59 S N -1.527 113.960 115.700 -0.356 0.000 2.749 59 S HA 0.232 4.704 4.470 0.004 0.000 0.246 59 S C 0.355 174.898 174.600 -0.094 0.000 1.023 59 S CA -0.421 57.673 58.200 -0.177 0.000 1.012 59 S CB 0.063 63.215 63.200 -0.080 0.000 0.942 59 S HN 0.699 nan 8.310 nan 0.000 0.531 60 Q N 0.923 120.629 119.800 -0.156 0.000 3.071 60 Q HA 0.453 4.795 4.340 0.004 0.000 0.204 60 Q C -0.706 175.219 176.000 -0.124 0.000 1.165 60 Q CA -0.849 54.729 55.803 -0.375 0.000 0.372 60 Q CB 0.054 28.243 28.738 -0.915 0.000 5.650 60 Q HN 0.151 nan 8.270 nan 0.000 0.309 61 K N 2.263 122.530 120.400 -0.222 0.000 2.310 61 K HA 0.078 4.401 4.320 0.004 0.000 0.290 61 K C -0.657 175.932 176.600 -0.018 0.000 1.077 61 K CA 0.148 56.450 56.287 0.025 0.000 0.922 61 K CB -0.027 32.499 32.500 0.044 0.000 1.057 61 K HN 0.388 nan 8.250 nan 0.000 0.479 62 N N 4.030 122.691 118.700 -0.065 0.000 2.452 62 N HA 0.147 4.890 4.740 0.004 0.000 0.266 62 N C -0.701 174.635 175.510 -0.291 0.000 1.175 62 N CA -0.201 52.593 53.050 -0.426 0.000 0.945 62 N CB 0.459 38.795 38.487 -0.252 0.000 1.063 62 N HN 0.358 nan 8.380 nan 0.000 0.472 63 V N 0.354 120.063 119.914 -0.342 0.000 3.160 63 V HA 0.796 4.918 4.120 0.004 0.000 0.310 63 V C -0.135 175.839 176.094 -0.201 0.000 1.181 63 V CA -1.280 60.897 62.300 -0.204 0.000 1.047 63 V CB 0.977 32.707 31.823 -0.154 0.000 1.068 63 V HN 0.665 nan 8.190 nan 0.000 0.441 64 A N 0.406 123.147 122.820 -0.132 0.000 2.371 64 A HA 0.593 4.916 4.320 0.004 0.000 0.257 64 A C 0.387 177.909 177.584 -0.102 0.000 1.089 64 A CA -0.120 51.853 52.037 -0.107 0.000 0.794 64 A CB -0.034 18.922 19.000 -0.073 0.000 1.029 64 A HN 1.158 nan 8.150 nan 0.000 0.488 65 c N 1.245 119.791 118.600 -0.090 0.000 2.580 65 c HA 0.281 4.853 4.570 0.004 0.000 0.371 65 c C 2.113 176.167 174.090 -0.061 0.000 1.308 65 c CA -0.297 55.986 56.329 -0.077 0.000 2.428 65 c CB 0.656 43.128 42.510 -0.063 0.000 2.529 65 c HN 1.124 nan 8.230 nan 0.000 0.657 66 K N 1.955 122.322 120.400 -0.055 0.000 2.211 66 K HA -0.154 4.169 4.320 0.004 0.000 0.204 66 K C 1.515 178.093 176.600 -0.038 0.000 1.047 66 K CA 2.080 58.342 56.287 -0.041 0.000 0.935 66 K CB -0.147 32.333 32.500 -0.034 0.000 0.728 66 K HN 0.807 nan 8.250 nan 0.000 0.452 67 N N -0.920 117.754 118.700 -0.043 0.000 2.383 67 N HA 0.057 4.799 4.740 0.004 0.000 0.192 67 N C 0.969 176.459 175.510 -0.034 0.000 1.141 67 N CA 0.845 53.872 53.050 -0.039 0.000 0.851 67 N CB 0.359 38.818 38.487 -0.048 0.000 0.976 67 N HN 0.284 nan 8.380 nan 0.000 0.465 68 G N -0.828 107.950 108.800 -0.036 0.000 2.225 68 G HA2 -0.341 3.621 3.960 0.004 0.000 0.254 68 G HA3 -0.341 3.621 3.960 0.004 0.000 0.254 68 G C 0.003 174.883 174.900 -0.033 0.000 0.988 68 G CA 0.323 45.403 45.100 -0.033 0.000 0.625 68 G HN 0.582 nan 8.290 nan 0.000 0.527 69 Q N 0.752 120.533 119.800 -0.032 0.000 2.454 69 Q HA 0.527 4.869 4.340 0.004 0.000 0.247 69 Q C 1.483 177.458 176.000 -0.041 0.000 1.028 69 Q CA 1.228 57.016 55.803 -0.024 0.000 0.910 69 Q CB 0.675 29.403 28.738 -0.016 0.000 1.276 69 Q HN 0.564 nan 8.270 nan 0.000 0.489 70 T N -1.716 112.817 114.554 -0.035 0.000 3.269 70 T HA 0.206 4.558 4.350 0.004 0.000 0.269 70 T C -0.180 174.469 174.700 -0.086 0.000 0.993 70 T CA -0.086 61.971 62.100 -0.072 0.000 0.909 70 T CB -0.890 67.941 68.868 -0.061 0.000 1.115 70 T HN 0.717 nan 8.240 nan 0.000 0.543 71 N N -0.233 118.444 118.700 -0.039 0.000 2.380 71 N HA 0.338 5.080 4.740 0.004 0.000 0.255 71 N C -0.298 175.188 175.510 -0.040 0.000 1.158 71 N CA -0.655 52.426 53.050 0.052 0.000 0.878 71 N CB 0.037 38.622 38.487 0.163 0.000 1.138 71 N HN 0.189 nan 8.380 nan 0.000 0.509 72 c N 0.493 118.934 118.600 -0.265 0.000 2.365 72 c HA 0.509 5.082 4.570 0.004 0.000 0.349 72 c C -0.860 172.886 174.090 -0.572 0.000 1.191 72 c CA -0.324 55.860 56.329 -0.241 0.000 2.114 72 c CB -0.217 42.190 42.510 -0.172 0.000 2.367 72 c HN 0.440 nan 8.230 nan 0.000 0.530 73 Y N 0.902 121.131 120.300 -0.119 0.000 2.433 73 Y HA 0.440 4.993 4.550 0.004 0.000 0.337 73 Y C -0.053 175.757 175.900 -0.151 0.000 1.026 73 Y CA -0.401 57.624 58.100 -0.125 0.000 1.037 73 Y CB 1.215 39.594 38.460 -0.134 0.000 1.245 73 Y HN 0.621 nan 8.280 nan 0.000 0.443 74 Q N 2.234 122.009 119.800 -0.043 0.000 2.256 74 Q HA 0.507 4.850 4.340 0.004 0.000 0.257 74 Q C -0.493 175.458 176.000 -0.082 0.000 0.936 74 Q CA -0.820 54.946 55.803 -0.062 0.000 0.903 74 Q CB 1.205 29.897 28.738 -0.076 0.000 1.263 74 Q HN 0.787 nan 8.270 nan 0.000 0.440 75 S N 3.024 118.718 115.700 -0.010 0.000 2.564 75 S HA 0.064 4.537 4.470 0.004 0.000 0.278 75 S C 0.405 175.077 174.600 0.120 0.000 1.333 75 S CA -0.404 57.790 58.200 -0.010 0.000 1.048 75 S CB 0.376 63.619 63.200 0.071 0.000 0.900 75 S HN 0.666 nan 8.310 nan 0.000 0.505 76 Y N 1.929 122.315 120.300 0.144 0.000 2.242 76 Y HA 0.092 4.645 4.550 0.004 0.000 0.291 76 Y C 1.964 178.007 175.900 0.238 0.000 1.137 76 Y CA 0.623 58.809 58.100 0.143 0.000 1.181 76 Y CB -0.663 37.850 38.460 0.089 0.000 0.989 76 Y HN 0.675 nan 8.280 nan 0.000 0.527 77 S N -0.911 114.999 115.700 0.350 0.000 2.745 77 S HA 0.439 4.911 4.470 0.004 0.000 0.292 77 S C 0.061 174.642 174.600 -0.031 0.000 1.133 77 S CA -0.557 57.750 58.200 0.178 0.000 0.998 77 S CB 0.653 63.922 63.200 0.115 0.000 1.087 77 S HN 0.288 nan 8.310 nan 0.000 0.551 78 T N 0.565 114.989 114.554 -0.218 0.000 2.899 78 T HA 0.670 5.022 4.350 0.004 0.000 0.284 78 T C -0.208 174.440 174.700 -0.086 0.000 1.004 78 T CA -0.573 61.339 62.100 -0.314 0.000 1.043 78 T CB 0.477 69.177 68.868 -0.279 0.000 1.013 78 T HN 0.523 nan 8.240 nan 0.000 0.518 79 M N 1.245 120.821 119.600 -0.040 0.000 2.619 79 M HA 0.409 4.892 4.480 0.004 0.000 0.297 79 M C -0.031 176.299 176.300 0.050 0.000 1.229 79 M CA -0.932 54.387 55.300 0.031 0.000 0.860 79 M CB 2.696 35.340 32.600 0.074 0.000 1.741 79 M HN 0.739 nan 8.290 nan 0.000 0.462 80 S N 2.096 117.843 115.700 0.078 0.000 2.481 80 S HA 0.583 5.056 4.470 0.004 0.000 0.276 80 S C -0.810 173.903 174.600 0.188 0.000 1.247 80 S CA -0.561 57.698 58.200 0.099 0.000 1.053 80 S CB -0.345 62.913 63.200 0.096 0.000 0.925 80 S HN 0.456 nan 8.310 nan 0.000 0.491 81 I N 1.993 122.664 120.570 0.169 0.000 3.074 81 I HA 0.728 4.901 4.170 0.004 0.000 0.310 81 I C -0.709 175.510 176.117 0.170 0.000 1.153 81 I CA -0.539 60.866 61.300 0.175 0.000 0.993 81 I CB 2.246 40.309 38.000 0.106 0.000 1.237 81 I HN 0.345 nan 8.210 nan 0.000 0.443 82 T N 2.044 116.694 114.554 0.160 0.000 2.840 82 T HA 0.334 4.687 4.350 0.004 0.000 0.287 82 T C -1.298 173.484 174.700 0.136 0.000 0.991 82 T CA -0.332 61.860 62.100 0.154 0.000 0.964 82 T CB 0.849 69.827 68.868 0.184 0.000 0.954 82 T HN 0.724 nan 8.240 nan 0.000 0.438 83 D N 2.071 122.531 120.400 0.099 0.000 2.198 83 D HA 0.359 5.002 4.640 0.004 0.000 0.245 83 D C -0.748 175.629 176.300 0.128 0.000 1.079 83 D CA -0.324 53.720 54.000 0.073 0.000 0.854 83 D CB 1.041 41.880 40.800 0.065 0.000 1.148 83 D HN 0.494 nan 8.370 nan 0.000 0.456 84 c N 4.355 123.026 118.600 0.119 0.000 2.340 84 c HA 0.552 5.124 4.570 0.004 0.000 0.323 84 c C 0.157 174.382 174.090 0.225 0.000 1.260 84 c CA -0.810 55.623 56.329 0.174 0.000 1.464 84 c CB 0.529 43.083 42.510 0.074 0.000 2.156 84 c HN 0.600 nan 8.230 nan 0.000 0.476 85 R N 1.995 122.679 120.500 0.308 0.000 2.575 85 R HA 0.369 4.711 4.340 0.004 0.000 0.293 85 R C -0.408 176.020 176.300 0.213 0.000 0.983 85 R CA -0.307 55.943 56.100 0.251 0.000 0.887 85 R CB 1.117 31.496 30.300 0.132 0.000 1.184 85 R HN 0.871 nan 8.270 nan 0.000 0.445 86 E N 1.972 122.208 120.200 0.059 0.000 2.413 86 E HA 0.016 4.368 4.350 0.004 0.000 0.263 86 E C -0.452 176.062 176.600 -0.144 0.000 1.015 86 E CA 0.056 56.271 56.400 -0.309 0.000 0.916 86 E CB 0.762 30.292 29.700 -0.284 0.000 0.947 86 E HN 0.650 nan 8.360 nan 0.000 0.440 87 T N 0.693 115.148 114.554 -0.164 0.000 2.849 87 T HA 0.282 4.634 4.350 0.004 0.000 0.284 87 T C 1.277 175.937 174.700 -0.066 0.000 1.004 87 T CA -0.382 61.673 62.100 -0.075 0.000 1.021 87 T CB 1.553 70.386 68.868 -0.059 0.000 1.013 87 T HN 0.512 nan 8.240 nan 0.000 0.527 88 G N 0.440 109.218 108.800 -0.035 0.000 2.470 88 G HA2 -0.165 3.798 3.960 0.004 0.000 0.220 88 G HA3 -0.165 3.798 3.960 0.004 0.000 0.220 88 G C 1.606 176.487 174.900 -0.031 0.000 1.121 88 G CA 0.760 45.844 45.100 -0.027 0.000 0.766 88 G HN 0.844 nan 8.290 nan 0.000 0.553 89 S N 0.160 115.838 115.700 -0.037 0.000 2.395 89 S HA 0.083 4.555 4.470 0.004 0.000 0.225 89 S C 1.507 176.079 174.600 -0.047 0.000 1.027 89 S CA 0.494 58.673 58.200 -0.034 0.000 0.965 89 S CB -0.365 62.817 63.200 -0.029 0.000 0.812 89 S HN 0.275 nan 8.310 nan 0.000 0.482 90 S N 1.973 117.627 115.700 -0.077 0.000 2.715 90 S HA 0.083 4.555 4.470 0.004 0.000 0.318 90 S C -0.351 174.216 174.600 -0.055 0.000 1.242 90 S CA 0.261 58.403 58.200 -0.097 0.000 1.044 90 S CB -0.175 62.909 63.200 -0.194 0.000 0.760 90 S HN 0.504 nan 8.310 nan 0.000 0.501 91 K N 3.395 123.778 120.400 -0.029 0.000 2.588 91 K HA 0.159 4.482 4.320 0.004 0.000 0.250 91 K C -1.481 175.145 176.600 0.044 0.000 0.972 91 K CA -0.729 55.566 56.287 0.014 0.000 0.821 91 K CB 0.965 33.469 32.500 0.006 0.000 1.249 91 K HN 0.676 nan 8.250 nan 0.000 0.442 92 Y N 5.558 125.844 120.300 -0.022 0.000 2.811 92 Y HA -0.016 4.534 4.550 0.000 0.000 0.334 92 Y C -1.384 174.513 175.900 -0.006 0.000 1.247 92 Y CA -0.550 57.546 58.100 -0.007 0.000 1.526 92 Y CB 0.774 39.234 38.460 0.001 0.000 1.284 92 Y HN 0.507 nan 8.280 nan 0.000 0.586 93 P HA 0.027 nan 4.420 nan 0.000 0.257 93 P C -0.867 176.258 177.300 -0.292 0.000 1.281 93 P CA 0.349 62.824 63.100 -1.042 0.000 0.826 93 P CB 0.321 31.353 31.700 -1.114 0.000 1.237 94 N N 0.877 119.485 118.700 -0.153 0.000 2.918 94 N HA 0.120 4.862 4.740 0.004 0.000 0.247 94 N C -0.297 175.200 175.510 -0.021 0.000 1.117 94 N CA -0.135 52.876 53.050 -0.065 0.000 1.005 94 N CB 0.307 38.758 38.487 -0.061 0.000 1.297 94 N HN 0.130 nan 8.380 nan 0.000 0.513 95 c N 1.479 120.098 118.600 0.031 0.000 2.514 95 c HA 0.639 5.212 4.570 0.004 0.000 0.392 95 c C 0.990 175.037 174.090 -0.072 0.000 1.294 95 c CA -0.707 55.616 56.329 -0.009 0.000 1.957 95 c CB -0.453 42.162 42.510 0.175 0.000 2.541 95 c HN 0.609 nan 8.230 nan 0.000 0.569 96 A N 3.202 125.865 122.820 -0.262 0.000 2.371 96 A HA 0.845 5.168 4.320 0.004 0.000 0.311 96 A C -1.439 175.905 177.584 -0.400 0.000 1.068 96 A CA -0.354 51.585 52.037 -0.164 0.000 0.744 96 A CB 0.738 19.680 19.000 -0.096 0.000 1.239 96 A HN 0.805 nan 8.150 nan 0.000 0.435 97 Y N 0.437 120.761 120.300 0.039 0.000 2.536 97 Y HA 0.556 5.108 4.550 0.004 0.000 0.347 97 Y C 0.242 176.174 175.900 0.054 0.000 1.000 97 Y CA -0.623 57.507 58.100 0.050 0.000 1.051 97 Y CB 2.275 40.775 38.460 0.066 0.000 1.259 97 Y HN 0.689 nan 8.280 nan 0.000 0.468 98 K N 1.256 121.775 120.400 0.198 0.000 2.185 98 K HA 0.474 4.797 4.320 0.004 0.000 0.269 98 K C -1.100 175.603 176.600 0.172 0.000 0.987 98 K CA -0.356 56.016 56.287 0.141 0.000 0.865 98 K CB 0.897 33.453 32.500 0.092 0.000 1.090 98 K HN 0.702 nan 8.250 nan 0.000 0.450 99 T N 3.023 117.668 114.554 0.151 0.000 2.767 99 T HA 0.261 4.613 4.350 0.004 0.000 0.288 99 T C -0.847 173.912 174.700 0.098 0.000 0.963 99 T CA -0.321 61.871 62.100 0.154 0.000 1.019 99 T CB 1.269 70.233 68.868 0.160 0.000 0.923 99 T HN 0.549 nan 8.240 nan 0.000 0.468 100 T N 3.530 118.138 114.554 0.090 0.000 2.890 100 T HA 0.384 4.736 4.350 0.004 0.000 0.295 100 T C -0.521 174.202 174.700 0.038 0.000 0.993 100 T CA -0.781 61.352 62.100 0.055 0.000 0.979 100 T CB 1.665 70.567 68.868 0.058 0.000 0.967 100 T HN 0.466 nan 8.240 nan 0.000 0.441 101 Q N 2.388 122.189 119.800 0.002 0.000 2.243 101 Q HA 0.772 5.114 4.340 0.004 0.000 0.252 101 Q C -0.965 175.033 176.000 -0.003 0.000 0.909 101 Q CA -0.326 55.462 55.803 -0.025 0.000 0.922 101 Q CB 1.075 29.758 28.738 -0.091 0.000 1.215 101 Q HN 0.931 nan 8.270 nan 0.000 0.427 102 A N 3.753 126.580 122.820 0.011 0.000 2.601 102 A HA 0.580 4.903 4.320 0.004 0.000 0.291 102 A C -1.619 175.978 177.584 0.022 0.000 1.075 102 A CA -0.958 51.089 52.037 0.017 0.000 0.671 102 A CB 1.361 20.382 19.000 0.034 0.000 1.277 102 A HN 0.785 nan 8.150 nan 0.000 0.417 103 N N 1.382 120.087 118.700 0.008 0.000 2.476 103 N HA 0.463 5.205 4.740 0.004 0.000 0.257 103 N C -1.106 174.389 175.510 -0.025 0.000 0.970 103 N CA -0.180 52.867 53.050 -0.005 0.000 0.938 103 N CB 1.453 39.925 38.487 -0.025 0.000 1.144 103 N HN 0.562 nan 8.380 nan 0.000 0.500 104 K N 0.832 121.219 120.400 -0.022 0.000 2.495 104 K HA 0.367 4.689 4.320 0.004 0.000 0.268 104 K C -1.020 175.533 176.600 -0.079 0.000 1.008 104 K CA -0.799 55.464 56.287 -0.039 0.000 0.882 104 K CB 1.591 34.132 32.500 0.069 0.000 1.443 104 K HN 0.436 nan 8.250 nan 0.000 0.447 105 H N 0.577 119.685 119.070 0.063 0.000 2.615 105 H HA 0.275 4.833 4.556 0.004 0.000 0.363 105 H C 0.017 175.371 175.328 0.042 0.000 1.148 105 H CA -0.269 55.809 56.048 0.051 0.000 1.401 105 H CB 0.534 30.317 29.762 0.034 0.000 1.461 105 H HN 0.384 nan 8.280 nan 0.000 0.588 106 I N -0.243 120.406 120.570 0.132 0.000 2.750 106 I HA 0.550 4.722 4.170 0.004 0.000 0.308 106 I C -0.864 175.179 176.117 -0.124 0.000 1.016 106 I CA -0.982 60.324 61.300 0.010 0.000 1.098 106 I CB 1.727 39.783 38.000 0.092 0.000 1.279 106 I HN 0.369 nan 8.210 nan 0.000 0.454 107 I N 5.226 125.589 120.570 -0.345 0.000 2.447 107 I HA 0.504 4.676 4.170 0.004 0.000 0.287 107 I C -0.469 175.390 176.117 -0.430 0.000 1.023 107 I CA -0.823 60.301 61.300 -0.293 0.000 1.083 107 I CB 1.910 39.780 38.000 -0.218 0.000 1.245 107 I HN 0.559 nan 8.210 nan 0.000 0.434 108 V N 2.611 122.375 119.914 -0.250 0.000 2.914 108 V HA 0.948 5.071 4.120 0.004 0.000 0.314 108 V C -0.093 175.943 176.094 -0.096 0.000 1.084 108 V CA -0.804 61.374 62.300 -0.203 0.000 0.963 108 V CB 1.756 33.462 31.823 -0.195 0.000 1.025 108 V HN 0.735 nan 8.190 nan 0.000 0.432 109 A N 2.211 124.990 122.820 -0.069 0.000 2.274 109 A HA 0.748 5.071 4.320 0.004 0.000 0.309 109 A C -0.030 177.455 177.584 -0.165 0.000 1.226 109 A CA -0.319 51.703 52.037 -0.024 0.000 0.853 109 A CB 0.238 19.298 19.000 0.100 0.000 1.146 109 A HN 1.139 nan 8.150 nan 0.000 0.518 110 c N 1.499 119.962 118.600 -0.228 0.000 2.454 110 c HA 0.896 5.469 4.570 0.004 0.000 0.336 110 c C 0.332 174.074 174.090 -0.580 0.000 1.189 110 c CA -0.392 55.565 56.329 -0.620 0.000 1.877 110 c CB 0.985 42.755 42.510 -1.233 0.000 2.348 110 c HN 0.998 nan 8.230 nan 0.000 0.508 111 E N -0.569 119.318 120.200 -0.523 0.000 2.429 111 E HA 0.542 4.894 4.350 0.004 0.000 0.280 111 E C -0.139 176.461 176.600 -0.001 0.000 1.068 111 E CA 0.077 56.409 56.400 -0.113 0.000 0.837 111 E CB 2.034 31.709 29.700 -0.042 0.000 1.357 111 E HN 1.307 nan 8.360 nan 0.000 0.455 112 G N 1.419 110.298 108.800 0.131 0.000 2.693 112 G HA2 -0.215 3.748 3.960 0.004 0.000 0.226 112 G HA3 -0.215 3.748 3.960 0.004 0.000 0.226 112 G C -0.781 174.194 174.900 0.126 0.000 1.354 112 G CA 0.004 45.162 45.100 0.097 0.000 0.873 112 G HN 0.564 nan 8.290 nan 0.000 0.562 113 N N 1.055 119.791 118.700 0.060 0.000 2.533 113 N HA 0.588 5.331 4.740 0.004 0.000 0.289 113 N C -1.646 173.878 175.510 0.023 0.000 1.103 113 N CA -0.707 52.369 53.050 0.044 0.000 0.877 113 N CB 1.358 39.857 38.487 0.020 0.000 1.419 113 N HN 0.742 nan 8.380 nan 0.000 0.517 114 P HA 0.109 nan 4.420 nan 0.000 0.272 114 P C -1.049 176.293 177.300 0.070 0.000 1.230 114 P CA -0.147 62.974 63.100 0.035 0.000 0.788 114 P CB 0.566 32.273 31.700 0.011 0.000 0.949 115 Y N 2.288 122.538 120.300 -0.084 0.000 2.539 115 Y HA 0.338 4.891 4.550 0.004 0.000 0.352 115 Y C 0.187 175.999 175.900 -0.148 0.000 1.004 115 Y CA -0.293 57.740 58.100 -0.110 0.000 1.278 115 Y CB -0.117 38.268 38.460 -0.124 0.000 1.136 115 Y HN 0.253 nan 8.280 nan 0.000 0.528 116 V N 3.909 123.667 119.914 -0.259 0.000 3.158 116 V HA 0.755 4.877 4.120 0.004 0.000 0.311 116 V C -2.924 172.888 176.094 -0.471 0.000 1.181 116 V CA -3.387 58.726 62.300 -0.312 0.000 1.054 116 V CB 1.868 33.575 31.823 -0.193 0.000 1.085 116 V HN 0.491 nan 8.190 nan 0.000 0.446 117 P HA 0.296 nan 4.420 nan 0.000 0.271 117 P C 0.421 177.215 177.300 -0.844 0.000 1.220 117 P CA 0.321 62.906 63.100 -0.858 0.000 0.768 117 P CB 0.994 31.922 31.700 -1.287 0.000 0.848 118 V N -0.331 119.226 119.914 -0.596 0.000 3.497 118 V HA 0.356 4.478 4.120 0.004 0.000 0.272 118 V C 0.104 175.919 176.094 -0.466 0.000 1.474 118 V CA 0.538 62.574 62.300 -0.441 0.000 1.025 118 V CB -0.448 31.120 31.823 -0.425 0.000 0.820 118 V HN 0.458 nan 8.190 nan 0.000 0.437 119 H N -0.347 118.769 119.070 0.076 0.000 2.996 119 H HA 0.488 5.046 4.556 0.004 0.000 0.368 119 H C -1.958 173.505 175.328 0.226 0.000 1.185 119 H CA -0.766 55.417 56.048 0.226 0.000 1.160 119 H CB 2.453 32.275 29.762 0.099 0.000 1.820 119 H HN 0.235 nan 8.280 nan 0.000 0.547 120 F N 1.967 122.034 119.950 0.194 0.000 2.361 120 F HA 0.129 4.659 4.527 0.004 0.000 0.364 120 F C 0.901 176.692 175.800 -0.016 0.000 1.120 120 F CA -0.285 57.683 58.000 -0.053 0.000 1.102 120 F CB 0.639 39.255 39.000 -0.640 0.000 1.183 120 F HN 0.558 nan 8.300 nan 0.000 0.476 121 D N 3.633 123.851 120.400 -0.304 0.000 2.197 121 D HA 0.347 4.990 4.640 0.004 0.000 0.212 121 D C -0.030 176.203 176.300 -0.111 0.000 0.963 121 D CA 1.288 55.202 54.000 -0.142 0.000 0.864 121 D CB 0.424 41.133 40.800 -0.152 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.479 122 A N -1.259 121.380 122.820 -0.302 0.000 2.515 122 A HA 0.575 4.897 4.320 0.004 0.000 0.292 122 A C -1.401 176.120 177.584 -0.105 0.000 1.065 122 A CA -0.260 51.741 52.037 -0.060 0.000 0.641 122 A CB 0.750 19.729 19.000 -0.036 0.000 1.306 122 A HN 0.196 nan 8.150 nan 0.000 0.441 123 S N -0.630 115.141 115.700 0.118 0.000 2.542 123 S HA 0.882 5.355 4.470 0.004 0.000 0.293 123 S C -0.464 174.203 174.600 0.113 0.000 1.089 123 S CA -0.224 58.070 58.200 0.156 0.000 0.961 123 S CB 1.301 64.664 63.200 0.272 0.000 1.062 123 S HN 1.816 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.994 119.914 0.133 0.000 2.409 124 V HA 0.000 4.122 4.120 0.004 0.000 0.244 124 V CA 0.000 62.376 62.300 0.126 0.000 1.235 124 V CB 0.000 31.875 31.823 0.086 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556