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 1zho_1_G DATA FIRST_RESID 1 DATA SEQUENCE PKHGKRYRAL LEKVDPNKIY TIDEAAHLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWXDF DAVVATPDVX GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTXGP SVRINPHS 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.085 177.300 -0.358 0.000 1.155 1 P CA 0.000 62.886 63.100 -0.356 0.000 0.800 1 P CB 0.000 31.415 31.700 -0.475 0.000 0.726 2 K N 0.505 120.628 120.400 -0.461 0.000 3.350 2 K HA 0.288 4.607 4.320 -0.003 0.000 0.167 2 K C -0.535 175.920 176.600 -0.241 0.000 1.058 2 K CA -0.290 55.841 56.287 -0.259 0.000 0.783 2 K CB -0.635 31.776 32.500 -0.149 0.000 0.872 2 K HN 0.322 nan 8.250 nan 0.000 0.561 3 H N -0.688 118.342 119.070 -0.067 0.000 2.871 3 H HA 0.140 4.694 4.556 -0.003 0.000 0.377 3 H C 0.967 176.298 175.328 0.005 0.000 1.307 3 H CA 1.159 57.157 56.048 -0.083 0.000 1.449 3 H CB 0.471 30.199 29.762 -0.057 0.000 1.452 3 H HN 0.580 nan 8.280 nan 0.000 0.619 4 G N -0.373 108.531 108.800 0.173 0.000 2.606 4 G HA2 0.167 4.125 3.960 -0.003 0.000 0.262 4 G HA3 0.167 4.125 3.960 -0.003 0.000 0.262 4 G C 1.011 175.993 174.900 0.136 0.000 1.394 4 G CA -0.344 44.827 45.100 0.119 0.000 1.044 4 G HN 0.561 nan 8.290 nan 0.000 0.553 5 K N -0.609 119.844 120.400 0.088 0.000 2.007 5 K HA -0.030 4.289 4.320 -0.003 0.000 0.206 5 K C 2.448 179.090 176.600 0.069 0.000 1.047 5 K CA 0.863 57.191 56.287 0.068 0.000 0.937 5 K CB -0.215 32.310 32.500 0.042 0.000 0.718 5 K HN 0.415 nan 8.250 nan 0.000 0.438 6 R N -0.385 120.157 120.500 0.069 0.000 2.119 6 R HA -0.250 4.088 4.340 -0.003 0.000 0.246 6 R C 2.278 178.618 176.300 0.067 0.000 1.146 6 R CA 2.186 58.319 56.100 0.055 0.000 0.962 6 R CB -0.474 29.859 30.300 0.055 0.000 0.863 6 R HN 0.406 nan 8.270 nan 0.000 0.442 7 Y N 0.513 120.798 120.300 -0.024 0.000 2.206 7 Y HA -0.031 4.518 4.550 -0.002 0.000 0.292 7 Y C 2.268 178.124 175.900 -0.073 0.000 1.123 7 Y CA 1.262 59.324 58.100 -0.063 0.000 1.142 7 Y CB -0.020 38.392 38.460 -0.080 0.000 1.006 7 Y HN -0.044 nan 8.280 nan 0.000 0.518 8 R N 0.196 120.765 120.500 0.114 0.000 2.139 8 R HA -0.216 4.123 4.340 -0.003 0.000 0.243 8 R C 2.354 178.597 176.300 -0.094 0.000 1.145 8 R CA 1.040 57.148 56.100 0.015 0.000 0.976 8 R CB -0.558 29.797 30.300 0.092 0.000 0.866 8 R HN 0.487 nan 8.270 nan 0.000 0.449 9 A N 1.255 124.029 122.820 -0.077 0.000 1.873 9 A HA -0.117 4.201 4.320 -0.003 0.000 0.215 9 A C 2.178 179.680 177.584 -0.137 0.000 1.186 9 A CA 1.039 53.028 52.037 -0.080 0.000 0.616 9 A CB -0.486 18.485 19.000 -0.049 0.000 0.823 9 A HN 0.167 nan 8.150 nan 0.000 0.442 10 L N -0.831 120.266 121.223 -0.210 0.000 2.083 10 L HA -0.134 4.205 4.340 -0.003 0.000 0.209 10 L C 2.533 179.224 176.870 -0.298 0.000 1.083 10 L CA 1.059 55.749 54.840 -0.249 0.000 0.752 10 L CB -0.649 41.231 42.059 -0.298 0.000 0.899 10 L HN 0.394 nan 8.230 nan 0.000 0.433 11 L N -0.118 120.843 121.223 -0.437 0.000 2.349 11 L HA -0.191 4.148 4.340 -0.003 0.000 0.220 11 L C 2.545 179.316 176.870 -0.166 0.000 1.130 11 L CA 0.938 55.565 54.840 -0.355 0.000 0.791 11 L CB -0.166 41.657 42.059 -0.394 0.000 0.918 11 L HN 0.314 nan 8.230 nan 0.000 0.444 12 E N 0.020 120.141 120.200 -0.131 0.000 2.285 12 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 12 E C 1.264 177.835 176.600 -0.049 0.000 0.997 12 E CA 0.646 57.006 56.400 -0.067 0.000 0.845 12 E CB 0.184 29.852 29.700 -0.053 0.000 0.782 12 E HN 0.500 nan 8.360 nan 0.000 0.491 13 K N 0.848 121.206 120.400 -0.070 0.000 2.551 13 K HA 0.090 4.408 4.320 -0.003 0.000 0.204 13 K C 0.276 176.861 176.600 -0.025 0.000 1.033 13 K CA -0.066 56.195 56.287 -0.043 0.000 1.187 13 K CB 0.455 32.918 32.500 -0.062 0.000 0.900 13 K HN -0.073 nan 8.250 nan 0.000 0.499 14 V N -2.613 117.294 119.914 -0.011 0.000 3.049 14 V HA 0.465 4.583 4.120 -0.003 0.000 0.309 14 V C -1.782 174.377 176.094 0.110 0.000 1.148 14 V CA -1.308 61.020 62.300 0.046 0.000 0.990 14 V CB 2.302 34.100 31.823 -0.041 0.000 1.039 14 V HN -0.003 nan 8.190 nan 0.000 0.430 15 D N 3.263 123.804 120.400 0.236 0.000 2.492 15 D HA 0.620 5.258 4.640 -0.003 0.000 0.248 15 D C -1.495 174.913 176.300 0.179 0.000 1.101 15 D CA -1.934 52.160 54.000 0.157 0.000 0.840 15 D CB 2.729 43.586 40.800 0.094 0.000 1.209 15 D HN 0.406 nan 8.370 nan 0.000 0.524 16 P HA -0.062 nan 4.420 nan 0.000 0.223 16 P C 0.233 177.592 177.300 0.098 0.000 1.151 16 P CA 0.605 63.776 63.100 0.120 0.000 0.787 16 P CB 0.419 32.172 31.700 0.087 0.000 0.788 17 N N -0.200 118.536 118.700 0.060 0.000 2.336 17 N HA 0.023 4.761 4.740 -0.003 0.000 0.189 17 N C 0.681 176.188 175.510 -0.005 0.000 1.113 17 N CA 0.216 53.282 53.050 0.028 0.000 0.858 17 N CB 0.671 39.165 38.487 0.013 0.000 0.970 17 N HN 0.318 nan 8.380 nan 0.000 0.471 18 K N 1.236 121.628 120.400 -0.015 0.000 2.138 18 K HA 0.412 4.730 4.320 -0.003 0.000 0.263 18 K C -0.727 175.820 176.600 -0.089 0.000 0.965 18 K CA -0.403 55.796 56.287 -0.147 0.000 0.868 18 K CB 1.184 33.448 32.500 -0.394 0.000 1.083 18 K HN -0.123 nan 8.250 nan 0.000 0.443 19 I N 5.603 126.096 120.570 -0.128 0.000 2.388 19 I HA 0.166 4.334 4.170 -0.003 0.000 0.281 19 I C -0.671 175.417 176.117 -0.048 0.000 1.046 19 I CA -0.846 60.441 61.300 -0.022 0.000 1.187 19 I CB 0.225 38.208 38.000 -0.029 0.000 1.351 19 I HN 0.557 nan 8.210 nan 0.000 0.472 20 Y N 3.565 123.854 120.300 -0.017 0.000 2.385 20 Y HA 0.122 4.670 4.550 -0.003 0.000 0.346 20 Y C 1.629 177.526 175.900 -0.006 0.000 1.270 20 Y CA -0.367 57.729 58.100 -0.007 0.000 1.472 20 Y CB 0.349 38.812 38.460 0.005 0.000 1.354 20 Y HN 0.500 nan 8.280 nan 0.000 0.611 21 T N -2.051 112.603 114.554 0.166 0.000 2.847 21 T HA 0.325 4.673 4.350 -0.003 0.000 0.279 21 T C 1.046 175.813 174.700 0.113 0.000 0.984 21 T CA -0.654 61.505 62.100 0.100 0.000 0.988 21 T CB 0.557 69.464 68.868 0.065 0.000 1.040 21 T HN 0.584 nan 8.240 nan 0.000 0.528 22 I N 0.461 121.079 120.570 0.081 0.000 2.756 22 I HA -0.083 4.086 4.170 -0.003 0.000 0.262 22 I C 1.615 177.799 176.117 0.111 0.000 1.225 22 I CA 0.774 62.121 61.300 0.079 0.000 1.472 22 I CB -0.363 37.670 38.000 0.055 0.000 1.094 22 I HN 0.657 nan 8.210 nan 0.000 0.454 23 D N 1.141 121.613 120.400 0.120 0.000 2.121 23 D HA -0.130 4.508 4.640 -0.003 0.000 0.209 23 D C 1.979 178.416 176.300 0.229 0.000 0.981 23 D CA 1.126 55.227 54.000 0.168 0.000 0.875 23 D CB -0.306 40.540 40.800 0.078 0.000 1.016 23 D HN 0.220 nan 8.370 nan 0.000 0.452 24 E N 0.793 121.066 120.200 0.122 0.000 2.164 24 E HA -0.281 4.068 4.350 -0.003 0.000 0.206 24 E C 1.974 178.676 176.600 0.169 0.000 1.032 24 E CA 1.412 57.893 56.400 0.136 0.000 0.832 24 E CB -0.153 29.679 29.700 0.220 0.000 0.742 24 E HN 0.219 nan 8.360 nan 0.000 0.460 25 A N 1.449 124.350 122.820 0.135 0.000 1.851 25 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 25 A C 2.448 180.064 177.584 0.053 0.000 1.195 25 A CA 2.016 54.069 52.037 0.028 0.000 0.622 25 A CB -0.912 18.105 19.000 0.030 0.000 0.831 25 A HN 0.328 nan 8.150 nan 0.000 0.444 26 A N -1.306 121.578 122.820 0.107 0.000 2.076 26 A HA -0.156 4.163 4.320 -0.003 0.000 0.220 26 A C 1.858 179.433 177.584 -0.015 0.000 1.160 26 A CA 2.041 54.103 52.037 0.042 0.000 0.653 26 A CB -0.776 18.239 19.000 0.026 0.000 0.801 26 A HN 0.716 nan 8.150 nan 0.000 0.455 27 H N -2.086 116.989 119.070 0.008 0.000 2.497 27 H HA 0.156 4.711 4.556 -0.003 0.000 0.282 27 H C 1.655 176.976 175.328 -0.011 0.000 1.003 27 H CA 1.043 57.095 56.048 0.006 0.000 1.307 27 H CB 0.072 29.845 29.762 0.018 0.000 1.437 27 H HN 0.396 nan 8.280 nan 0.000 0.544 28 L N 1.003 122.282 121.223 0.093 0.000 2.270 28 L HA -0.001 4.337 4.340 -0.003 0.000 0.210 28 L C 1.982 178.829 176.870 -0.039 0.000 1.104 28 L CA 0.625 55.469 54.840 0.008 0.000 0.804 28 L CB -0.295 41.733 42.059 -0.052 0.000 0.937 28 L HN 0.233 nan 8.230 nan 0.000 0.450 29 V N -3.100 116.788 119.914 -0.043 0.000 2.594 29 V HA -0.154 3.964 4.120 -0.003 0.000 0.253 29 V C 2.276 178.337 176.094 -0.055 0.000 1.069 29 V CA 1.226 63.491 62.300 -0.058 0.000 1.082 29 V CB -1.155 30.637 31.823 -0.053 0.000 0.680 29 V HN 0.320 nan 8.190 nan 0.000 0.469 30 K N 0.540 120.917 120.400 -0.040 0.000 2.360 30 K HA -0.047 4.272 4.320 -0.003 0.000 0.201 30 K C 1.435 178.012 176.600 -0.038 0.000 1.046 30 K CA 0.985 57.249 56.287 -0.037 0.000 0.945 30 K CB -0.161 32.323 32.500 -0.027 0.000 0.750 30 K HN 0.558 nan 8.250 nan 0.000 0.464 31 E N 0.034 120.210 120.200 -0.039 0.000 2.558 31 E HA 0.168 4.516 4.350 -0.003 0.000 0.205 31 E C 0.878 177.439 176.600 -0.066 0.000 1.006 31 E CA 0.025 56.399 56.400 -0.044 0.000 0.961 31 E CB 0.467 30.149 29.700 -0.029 0.000 1.044 31 E HN 0.202 nan 8.360 nan 0.000 0.465 32 L N -0.440 120.737 121.223 -0.077 0.000 3.135 32 L HA 0.397 4.735 4.340 -0.003 0.000 0.279 32 L C 0.679 177.493 176.870 -0.093 0.000 1.200 32 L CA -0.151 54.633 54.840 -0.092 0.000 1.016 32 L CB 0.845 42.844 42.059 -0.100 0.000 1.391 32 L HN -0.115 nan 8.230 nan 0.000 0.588 33 A N 0.510 123.269 122.820 -0.101 0.000 3.173 33 A HA 0.379 4.698 4.320 -0.003 0.000 0.304 33 A C 1.112 178.602 177.584 -0.155 0.000 1.318 33 A CA -0.167 51.786 52.037 -0.141 0.000 1.069 33 A CB -0.603 18.309 19.000 -0.147 0.000 1.147 33 A HN 0.261 nan 8.150 nan 0.000 0.547 34 T N -1.858 112.617 114.554 -0.132 0.000 3.188 34 T HA 0.499 4.848 4.350 -0.003 0.000 0.250 34 T C 0.777 175.400 174.700 -0.128 0.000 1.077 34 T CA 0.455 62.489 62.100 -0.111 0.000 0.967 34 T CB -0.157 68.669 68.868 -0.070 0.000 1.006 34 T HN 0.692 nan 8.240 nan 0.000 0.552 35 A N 1.644 124.328 122.820 -0.228 0.000 2.259 35 A HA 0.513 4.831 4.320 -0.003 0.000 0.278 35 A C 0.589 178.034 177.584 -0.232 0.000 1.107 35 A CA -0.847 51.044 52.037 -0.243 0.000 0.828 35 A CB 0.445 19.188 19.000 -0.429 0.000 1.111 35 A HN 0.442 nan 8.150 nan 0.000 0.498 36 K N 0.400 120.762 120.400 -0.064 0.000 3.216 36 K HA 0.346 4.665 4.320 -0.003 0.000 0.277 36 K C -1.148 175.569 176.600 0.195 0.000 1.246 36 K CA 0.240 56.556 56.287 0.048 0.000 1.227 36 K CB -0.815 31.741 32.500 0.093 0.000 1.487 36 K HN 0.510 nan 8.250 nan 0.000 0.341 37 F N -3.442 116.507 119.950 -0.002 0.000 2.842 37 F HA 0.205 4.731 4.527 -0.002 0.000 0.319 37 F C -1.469 174.325 175.800 -0.009 0.000 1.159 37 F CA -1.806 56.192 58.000 -0.004 0.000 0.902 37 F CB 0.691 39.687 39.000 -0.006 0.000 1.311 37 F HN -0.229 nan 8.300 nan 0.000 0.453 38 D N 2.190 122.740 120.400 0.250 0.000 2.383 38 D HA 0.154 4.792 4.640 -0.003 0.000 0.245 38 D C -0.196 176.184 176.300 0.134 0.000 1.263 38 D CA 0.448 54.506 54.000 0.096 0.000 0.936 38 D CB 0.288 41.151 40.800 0.105 0.000 1.053 38 D HN 0.567 nan 8.370 nan 0.000 0.507 39 E N 1.437 121.525 120.200 -0.186 0.000 2.422 39 E HA 0.113 4.461 4.350 -0.003 0.000 0.260 39 E C -0.103 176.480 176.600 -0.029 0.000 1.108 39 E CA 0.294 56.591 56.400 -0.172 0.000 0.943 39 E CB 0.706 30.206 29.700 -0.333 0.000 0.961 39 E HN 0.363 nan 8.360 nan 0.000 0.443 40 T N 1.208 115.776 114.554 0.024 0.000 2.859 40 T HA 0.338 4.686 4.350 -0.003 0.000 0.281 40 T C -0.288 174.365 174.700 -0.077 0.000 1.005 40 T CA -0.754 61.314 62.100 -0.053 0.000 1.025 40 T CB 1.281 70.138 68.868 -0.018 0.000 0.977 40 T HN 0.110 nan 8.240 nan 0.000 0.458 41 V N 3.187 123.020 119.914 -0.135 0.000 2.644 41 V HA 0.517 4.635 4.120 -0.003 0.000 0.295 41 V C 0.037 176.059 176.094 -0.120 0.000 1.053 41 V CA -0.621 61.614 62.300 -0.108 0.000 0.987 41 V CB 1.280 33.031 31.823 -0.120 0.000 1.006 41 V HN 0.935 nan 8.190 nan 0.000 0.472 42 E N 2.061 122.203 120.200 -0.096 0.000 2.408 42 E HA 0.747 5.095 4.350 -0.003 0.000 0.275 42 E C -1.848 174.634 176.600 -0.196 0.000 0.935 42 E CA -0.869 55.413 56.400 -0.196 0.000 0.775 42 E CB 2.597 32.176 29.700 -0.201 0.000 1.277 42 E HN 0.306 nan 8.360 nan 0.000 0.455 43 V N 1.556 121.261 119.914 -0.348 0.000 2.604 43 V HA 0.370 4.489 4.120 -0.003 0.000 0.305 43 V C -0.884 175.055 176.094 -0.259 0.000 1.043 43 V CA -0.757 61.460 62.300 -0.139 0.000 0.888 43 V CB 1.587 33.453 31.823 0.073 0.000 0.995 43 V HN 0.625 nan 8.190 nan 0.000 0.429 44 H N 2.903 122.093 119.070 0.201 0.000 2.609 44 H HA 0.794 5.347 4.556 -0.004 0.000 0.344 44 H C -0.355 175.092 175.328 0.198 0.000 1.040 44 H CA -0.338 55.850 56.048 0.234 0.000 1.216 44 H CB 2.291 32.219 29.762 0.278 0.000 1.529 44 H HN 0.802 nan 8.280 nan 0.000 0.519 45 A N 2.896 125.812 122.820 0.160 0.000 2.449 45 A HA 0.480 4.798 4.320 -0.003 0.000 0.302 45 A C -0.561 177.007 177.584 -0.026 0.000 1.048 45 A CA -0.818 51.251 52.037 0.052 0.000 0.708 45 A CB 2.074 21.022 19.000 -0.087 0.000 1.274 45 A HN 0.515 nan 8.150 nan 0.000 0.410 46 K N 1.702 122.101 120.400 -0.002 0.000 2.143 46 K HA 0.716 5.034 4.320 -0.003 0.000 0.272 46 K C -0.977 175.533 176.600 -0.151 0.000 1.001 46 K CA -0.140 56.130 56.287 -0.030 0.000 0.915 46 K CB 0.496 33.020 32.500 0.040 0.000 1.047 46 K HN 0.619 nan 8.250 nan 0.000 0.458 47 L N 1.745 122.858 121.223 -0.182 0.000 2.304 47 L HA 0.531 4.869 4.340 -0.003 0.000 0.268 47 L C 0.955 177.730 176.870 -0.159 0.000 1.010 47 L CA -1.214 53.426 54.840 -0.334 0.000 0.813 47 L CB 1.943 43.789 42.059 -0.355 0.000 1.315 47 L HN 0.888 nan 8.230 nan 0.000 0.445 48 G N 1.726 110.455 108.800 -0.118 0.000 3.782 48 G HA2 0.303 4.262 3.960 -0.003 0.000 0.288 48 G HA3 0.303 4.262 3.960 -0.003 0.000 0.288 48 G C 0.082 175.072 174.900 0.150 0.000 1.300 48 G CA -0.004 45.142 45.100 0.077 0.000 1.261 48 G HN 0.333 nan 8.290 nan 0.000 0.591 49 I N -3.053 117.584 120.570 0.111 0.000 3.449 49 I HA 0.682 4.851 4.170 -0.003 0.000 0.294 49 I C -1.611 174.551 176.117 0.075 0.000 1.163 49 I CA -1.507 59.866 61.300 0.122 0.000 1.010 49 I CB 2.159 40.247 38.000 0.146 0.000 1.307 49 I HN -0.095 nan 8.210 nan 0.000 0.518 50 D N 1.960 122.402 120.400 0.069 0.000 2.438 50 D HA 0.455 5.093 4.640 -0.003 0.000 0.257 50 D C -2.168 174.162 176.300 0.050 0.000 1.148 50 D CA -2.227 51.804 54.000 0.051 0.000 0.902 50 D CB 1.474 42.301 40.800 0.045 0.000 1.062 50 D HN 0.180 nan 8.370 nan 0.000 0.518 51 P HA -0.112 nan 4.420 nan 0.000 0.221 51 P C 0.924 178.248 177.300 0.040 0.000 1.141 51 P CA 0.843 63.972 63.100 0.047 0.000 0.794 51 P CB 0.176 31.903 31.700 0.045 0.000 0.764 52 R N -1.030 119.491 120.500 0.035 0.000 2.323 52 R HA 0.068 4.406 4.340 -0.003 0.000 0.198 52 R C 0.596 176.913 176.300 0.029 0.000 0.988 52 R CA 0.408 56.526 56.100 0.029 0.000 1.041 52 R CB -0.110 30.206 30.300 0.026 0.000 0.926 52 R HN 0.267 nan 8.270 nan 0.000 0.476 53 R N -0.263 120.257 120.500 0.033 0.000 2.437 53 R HA 0.236 4.574 4.340 -0.003 0.000 0.310 53 R C 0.562 176.882 176.300 0.034 0.000 0.955 53 R CA -0.296 55.823 56.100 0.031 0.000 0.851 53 R CB 1.843 32.162 30.300 0.032 0.000 1.161 53 R HN -0.061 nan 8.270 nan 0.000 0.446 54 S N 1.596 117.313 115.700 0.029 0.000 2.382 54 S HA -0.184 4.284 4.470 -0.003 0.000 0.228 54 S C 0.946 175.566 174.600 0.033 0.000 1.027 54 S CA 1.863 60.081 58.200 0.029 0.000 0.991 54 S CB -0.215 62.998 63.200 0.022 0.000 0.823 54 S HN 0.779 nan 8.310 nan 0.000 0.469 55 D N 0.406 120.823 120.400 0.030 0.000 2.352 55 D HA -0.024 4.614 4.640 -0.003 0.000 0.232 55 D C 1.138 177.461 176.300 0.039 0.000 1.055 55 D CA 0.364 54.381 54.000 0.029 0.000 0.891 55 D CB -0.139 40.673 40.800 0.020 0.000 0.897 55 D HN 0.330 nan 8.370 nan 0.000 0.529 56 Q N -0.482 119.349 119.800 0.052 0.000 2.118 56 Q HA 0.177 4.515 4.340 -0.003 0.000 0.219 56 Q C -0.515 175.543 176.000 0.096 0.000 0.794 56 Q CA -0.349 55.497 55.803 0.071 0.000 1.035 56 Q CB 0.478 29.258 28.738 0.069 0.000 1.177 56 Q HN 0.353 nan 8.270 nan 0.000 0.478 57 N N 0.316 119.068 118.700 0.087 0.000 2.525 57 N HA 0.235 4.974 4.740 -0.003 0.000 0.271 57 N C -0.873 174.719 175.510 0.137 0.000 1.194 57 N CA -0.149 52.960 53.050 0.098 0.000 0.964 57 N CB 1.479 40.010 38.487 0.073 0.000 1.126 57 N HN -0.154 nan 8.380 nan 0.000 0.452 58 V N 1.945 121.957 119.914 0.165 0.000 2.417 58 V HA 0.537 4.656 4.120 -0.003 0.000 0.291 58 V C 0.017 176.223 176.094 0.187 0.000 1.024 58 V CA -0.484 61.957 62.300 0.236 0.000 0.861 58 V CB 1.087 33.085 31.823 0.292 0.000 0.985 58 V HN 0.732 nan 8.190 nan 0.000 0.436 59 R N 2.894 123.476 120.500 0.138 0.000 2.633 59 R HA 0.604 4.943 4.340 -0.003 0.000 0.256 59 R C -0.428 175.687 176.300 -0.309 0.000 1.131 59 R CA 0.290 56.338 56.100 -0.088 0.000 0.994 59 R CB 1.783 32.067 30.300 -0.027 0.000 1.261 59 R HN 0.966 nan 8.270 nan 0.000 0.446 60 G N 0.924 109.192 108.800 -0.886 0.000 2.485 60 G HA2 0.434 4.393 3.960 -0.003 0.000 0.182 60 G HA3 0.434 4.393 3.960 -0.003 0.000 0.182 60 G C -1.133 173.112 174.900 -1.091 0.000 1.172 60 G CA 0.188 44.808 45.100 -0.800 0.000 0.996 60 G HN 0.841 nan 8.290 nan 0.000 0.496 61 T N -3.563 110.579 114.554 -0.686 0.000 2.731 61 T HA 0.786 5.135 4.350 -0.003 0.000 0.300 61 T C -1.662 173.138 174.700 0.167 0.000 1.283 61 T CA -0.264 61.678 62.100 -0.262 0.000 1.005 61 T CB 1.637 70.443 68.868 -0.104 0.000 1.420 61 T HN 1.977 nan 8.240 nan 0.000 0.503 62 V N 0.188 120.246 119.914 0.240 0.000 2.851 62 V HA 0.580 4.698 4.120 -0.003 0.000 0.290 62 V C -0.845 175.349 176.094 0.166 0.000 1.330 62 V CA -0.524 61.926 62.300 0.251 0.000 0.944 62 V CB 2.122 34.160 31.823 0.357 0.000 1.090 62 V HN 1.226 nan 8.190 nan 0.000 0.436 63 S N 6.431 122.198 115.700 0.112 0.000 2.474 63 S HA 0.573 5.042 4.470 -0.003 0.000 0.276 63 S C -0.147 174.494 174.600 0.069 0.000 1.227 63 S CA -0.340 57.906 58.200 0.077 0.000 1.050 63 S CB 0.085 63.317 63.200 0.052 0.000 0.939 63 S HN 0.587 nan 8.310 nan 0.000 0.490 64 L N 6.861 128.125 121.223 0.069 0.000 2.426 64 L HA 0.183 4.521 4.340 -0.003 0.000 0.271 64 L C -1.259 175.601 176.870 -0.016 0.000 1.169 64 L CA -1.607 53.265 54.840 0.053 0.000 0.836 64 L CB 0.458 42.567 42.059 0.084 0.000 1.112 64 L HN 0.500 nan 8.230 nan 0.000 0.465 65 P HA -0.191 nan 4.420 nan 0.000 0.216 65 P C 0.573 177.588 177.300 -0.474 0.000 1.157 65 P CA 1.581 64.472 63.100 -0.349 0.000 0.880 65 P CB 0.116 31.510 31.700 -0.510 0.000 0.791 66 H N -1.701 117.405 119.070 0.060 0.000 2.469 66 H HA 0.408 4.963 4.556 -0.003 0.000 0.286 66 H C 1.352 176.734 175.328 0.090 0.000 1.106 66 H CA 0.404 56.465 56.048 0.021 0.000 1.055 66 H CB -0.289 29.442 29.762 -0.052 0.000 1.618 66 H HN 0.119 nan 8.280 nan 0.000 0.559 67 G N 0.859 109.752 108.800 0.155 0.000 2.692 67 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.248 67 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.248 67 G C 0.635 175.693 174.900 0.264 0.000 1.340 67 G CA 0.057 45.260 45.100 0.172 0.000 0.896 67 G HN 0.365 nan 8.290 nan 0.000 0.570 68 L N 0.806 122.157 121.223 0.214 0.000 2.609 68 L HA 0.422 4.760 4.340 -0.003 0.000 0.230 68 L C 2.430 179.405 176.870 0.175 0.000 1.087 68 L CA 1.067 55.993 54.840 0.144 0.000 0.874 68 L CB 0.110 42.201 42.059 0.054 0.000 1.114 68 L HN 2.085 nan 8.230 nan 0.000 0.488 69 G N 1.223 110.241 108.800 0.362 0.000 2.199 69 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.254 69 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.254 69 G C 0.268 175.270 174.900 0.170 0.000 0.982 69 G CA 0.538 45.879 45.100 0.400 0.000 0.632 69 G HN 0.451 nan 8.290 nan 0.000 0.529 70 K N 0.131 120.595 120.400 0.106 0.000 2.324 70 K HA 0.746 5.064 4.320 -0.003 0.000 0.253 70 K C -0.083 176.554 176.600 0.061 0.000 0.932 70 K CA -0.940 55.386 56.287 0.065 0.000 0.799 70 K CB 2.002 34.522 32.500 0.032 0.000 1.154 70 K HN 0.189 nan 8.250 nan 0.000 0.425 71 Q N 1.513 121.345 119.800 0.053 0.000 2.417 71 Q HA 0.359 4.698 4.340 -0.003 0.000 0.241 71 Q C -1.250 174.778 176.000 0.047 0.000 1.008 71 Q CA -0.613 55.219 55.803 0.048 0.000 0.901 71 Q CB 1.402 30.165 28.738 0.042 0.000 1.259 71 Q HN 0.555 nan 8.270 nan 0.000 0.489 72 V N 2.973 122.917 119.914 0.049 0.000 2.789 72 V HA 0.425 4.543 4.120 -0.003 0.000 0.300 72 V C -1.762 174.376 176.094 0.073 0.000 1.184 72 V CA -0.729 61.607 62.300 0.060 0.000 0.930 72 V CB 1.978 33.832 31.823 0.053 0.000 1.041 72 V HN 0.858 nan 8.190 nan 0.000 0.430 73 R N 5.190 125.762 120.500 0.120 0.000 2.220 73 R HA 0.569 4.908 4.340 -0.003 0.000 0.340 73 R C -0.683 175.756 176.300 0.230 0.000 1.076 73 R CA -0.362 55.846 56.100 0.179 0.000 0.920 73 R CB 1.231 31.726 30.300 0.325 0.000 1.062 73 R HN 0.594 nan 8.270 nan 0.000 0.469 74 V N 5.193 125.195 119.914 0.146 0.000 2.407 74 V HA 0.217 4.336 4.120 -0.003 0.000 0.278 74 V C -0.178 176.010 176.094 0.157 0.000 1.037 74 V CA -0.803 61.563 62.300 0.110 0.000 0.900 74 V CB 1.313 33.165 31.823 0.048 0.000 0.983 74 V HN 0.518 nan 8.190 nan 0.000 0.459 75 L N 5.334 126.579 121.223 0.037 0.000 2.287 75 L HA 0.854 5.192 4.340 -0.003 0.000 0.287 75 L C 0.168 176.998 176.870 -0.067 0.000 1.022 75 L CA 0.081 54.919 54.840 -0.005 0.000 0.814 75 L CB 1.009 42.792 42.059 -0.460 0.000 1.217 75 L HN 0.749 nan 8.230 nan 0.000 0.420 76 A N 6.367 129.197 122.820 0.017 0.000 2.337 76 A HA 0.826 5.144 4.320 -0.003 0.000 0.329 76 A C -0.808 176.780 177.584 0.007 0.000 1.146 76 A CA -0.539 51.497 52.037 -0.003 0.000 0.800 76 A CB 0.737 19.748 19.000 0.019 0.000 1.220 76 A HN 0.698 nan 8.150 nan 0.000 0.472 77 I N 1.573 122.136 120.570 -0.013 0.000 2.418 77 I HA 0.657 4.825 4.170 -0.003 0.000 0.287 77 I C 0.280 176.401 176.117 0.006 0.000 1.008 77 I CA -0.120 61.179 61.300 -0.001 0.000 1.104 77 I CB 1.761 39.748 38.000 -0.021 0.000 1.264 77 I HN 0.832 nan 8.210 nan 0.000 0.438 78 A N 6.135 128.970 122.820 0.025 0.000 2.515 78 A HA 0.828 5.146 4.320 -0.003 0.000 0.299 78 A C -1.498 176.115 177.584 0.048 0.000 1.179 78 A CA -0.782 51.279 52.037 0.040 0.000 0.656 78 A CB 1.985 21.014 19.000 0.050 0.000 1.306 78 A HN 0.582 nan 8.150 nan 0.000 0.459 79 K N -0.567 119.872 120.400 0.065 0.000 2.426 79 K HA 0.578 4.896 4.320 -0.003 0.000 0.251 79 K C 0.576 177.206 176.600 0.051 0.000 0.941 79 K CA -0.129 56.192 56.287 0.056 0.000 0.808 79 K CB 2.046 34.583 32.500 0.063 0.000 1.265 79 K HN 1.877 nan 8.250 nan 0.000 0.432 80 G N 1.937 110.757 108.800 0.034 0.000 2.652 80 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.318 80 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.318 80 G C 0.837 175.751 174.900 0.023 0.000 1.295 80 G CA 0.555 45.669 45.100 0.023 0.000 0.999 80 G HN 0.724 nan 8.290 nan 0.000 0.548 81 E N 0.720 120.929 120.200 0.015 0.000 2.187 81 E HA -0.184 4.164 4.350 -0.003 0.000 0.199 81 E C 2.575 179.192 176.600 0.027 0.000 1.004 81 E CA 1.768 58.177 56.400 0.014 0.000 0.813 81 E CB -0.221 29.480 29.700 0.001 0.000 0.736 81 E HN 0.541 nan 8.360 nan 0.000 0.468 82 K N 0.513 120.939 120.400 0.044 0.000 2.097 82 K HA -0.041 4.278 4.320 -0.003 0.000 0.205 82 K C 2.303 178.933 176.600 0.049 0.000 1.050 82 K CA 0.601 56.925 56.287 0.061 0.000 0.938 82 K CB -0.540 32.022 32.500 0.104 0.000 0.718 82 K HN 0.268 nan 8.250 nan 0.000 0.442 83 I N 1.256 121.852 120.570 0.043 0.000 2.286 83 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 83 I C 2.449 178.585 176.117 0.031 0.000 1.115 83 I CA 1.041 62.364 61.300 0.037 0.000 1.392 83 I CB -0.297 37.723 38.000 0.034 0.000 1.065 83 I HN 0.088 nan 8.210 nan 0.000 0.418 84 K N 1.773 122.189 120.400 0.027 0.000 1.965 84 K HA -0.255 4.063 4.320 -0.003 0.000 0.214 84 K C 2.007 178.621 176.600 0.023 0.000 1.046 84 K CA 2.041 58.341 56.287 0.022 0.000 0.944 84 K CB -0.567 31.943 32.500 0.017 0.000 0.726 84 K HN 0.274 nan 8.250 nan 0.000 0.441 85 E N -0.440 119.776 120.200 0.026 0.000 2.136 85 E HA -0.309 4.039 4.350 -0.003 0.000 0.202 85 E C 1.692 178.308 176.600 0.028 0.000 1.019 85 E CA 1.639 58.055 56.400 0.027 0.000 0.819 85 E CB -0.349 29.371 29.700 0.034 0.000 0.739 85 E HN 0.418 nan 8.360 nan 0.000 0.458 86 A N 0.899 123.738 122.820 0.031 0.000 1.865 86 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 86 A C 1.990 179.589 177.584 0.025 0.000 1.191 86 A CA 1.890 53.945 52.037 0.030 0.000 0.623 86 A CB -0.690 18.330 19.000 0.033 0.000 0.826 86 A HN 0.402 nan 8.150 nan 0.000 0.444 87 E N -0.296 119.920 120.200 0.025 0.000 2.118 87 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 87 E C 1.639 178.247 176.600 0.013 0.000 0.992 87 E CA 1.238 57.650 56.400 0.020 0.000 0.804 87 E CB -0.112 29.599 29.700 0.020 0.000 0.741 87 E HN 0.556 nan 8.360 nan 0.000 0.458 88 E N -0.122 120.086 120.200 0.014 0.000 2.482 88 E HA -0.029 4.320 4.350 -0.003 0.000 0.196 88 E C 1.348 177.954 176.600 0.011 0.000 1.047 88 E CA 0.463 56.870 56.400 0.011 0.000 0.869 88 E CB 0.129 29.836 29.700 0.011 0.000 0.836 88 E HN 0.229 nan 8.360 nan 0.000 0.520 89 A N 0.296 123.124 122.820 0.014 0.000 2.218 89 A HA 0.372 4.690 4.320 -0.003 0.000 0.209 89 A C 1.680 179.270 177.584 0.011 0.000 1.168 89 A CA 0.794 52.840 52.037 0.014 0.000 0.804 89 A CB -0.106 18.905 19.000 0.018 0.000 0.834 89 A HN 0.255 nan 8.150 nan 0.000 0.482 90 G N -1.708 107.096 108.800 0.007 0.000 2.141 90 G HA2 0.114 4.072 3.960 -0.003 0.000 0.231 90 G HA3 0.114 4.072 3.960 -0.003 0.000 0.231 90 G C 0.434 175.332 174.900 -0.004 0.000 0.984 90 G CA 0.180 45.280 45.100 -0.001 0.000 0.660 90 G HN 1.604 nan 8.290 nan 0.000 0.525 91 A N -0.041 122.783 122.820 0.006 0.000 2.567 91 A HA 0.456 4.774 4.320 -0.003 0.000 0.240 91 A C 1.182 178.759 177.584 -0.013 0.000 1.053 91 A CA 1.405 53.451 52.037 0.014 0.000 0.755 91 A CB 0.075 19.095 19.000 0.033 0.000 0.978 91 A HN 0.422 nan 8.150 nan 0.000 0.507 92 D N 0.228 120.605 120.400 -0.040 0.000 2.077 92 D HA -0.059 4.579 4.640 -0.003 0.000 0.193 92 D C -0.346 175.796 176.300 -0.265 0.000 0.989 92 D CA 2.236 56.099 54.000 -0.229 0.000 0.831 92 D CB -0.116 40.487 40.800 -0.328 0.000 0.979 92 D HN 0.688 nan 8.370 nan 0.000 0.449 93 Y N -0.304 120.083 120.300 0.145 0.000 2.326 93 Y HA 0.505 5.055 4.550 -0.001 0.000 0.331 93 Y C -0.293 175.676 175.900 0.116 0.000 0.962 93 Y CA -1.136 57.071 58.100 0.178 0.000 1.167 93 Y CB 1.215 39.921 38.460 0.409 0.000 1.148 93 Y HN -0.301 nan 8.280 nan 0.000 0.463 94 V N 1.869 121.907 119.914 0.207 0.000 2.994 94 V HA 1.015 5.134 4.120 -0.003 0.000 0.318 94 V C 0.355 176.518 176.094 0.116 0.000 1.085 94 V CA -0.143 62.233 62.300 0.127 0.000 0.998 94 V CB 1.481 33.349 31.823 0.074 0.000 1.063 94 V HN 1.009 nan 8.190 nan 0.000 0.447 95 G N -0.395 108.454 108.800 0.082 0.000 2.586 95 G HA2 0.670 4.628 3.960 -0.003 0.000 0.105 95 G HA3 0.670 4.628 3.960 -0.003 0.000 0.105 95 G C -0.088 174.842 174.900 0.050 0.000 1.129 95 G CA 0.713 45.854 45.100 0.068 0.000 1.127 95 G HN 1.453 nan 8.290 nan 0.000 0.532 96 G N -0.721 108.107 108.800 0.047 0.000 2.528 96 G HA2 0.346 4.304 3.960 -0.003 0.000 0.078 96 G HA3 0.346 4.304 3.960 -0.003 0.000 0.078 96 G C 0.581 175.502 174.900 0.035 0.000 1.008 96 G CA 1.245 46.367 45.100 0.036 0.000 1.309 96 G HN 0.751 nan 8.290 nan 0.000 0.564 97 E N 0.775 120.993 120.200 0.031 0.000 2.076 97 E HA 0.126 4.475 4.350 -0.003 0.000 0.190 97 E C 1.683 178.302 176.600 0.032 0.000 0.979 97 E CA 1.296 57.713 56.400 0.028 0.000 0.807 97 E CB 0.022 29.736 29.700 0.023 0.000 0.761 97 E HN 0.536 nan 8.360 nan 0.000 0.454 98 E N -0.165 120.053 120.200 0.030 0.000 2.335 98 E HA 0.054 4.402 4.350 -0.003 0.000 0.191 98 E C 0.941 177.562 176.600 0.035 0.000 1.150 98 E CA -0.020 56.396 56.400 0.026 0.000 1.001 98 E CB 0.154 29.864 29.700 0.016 0.000 1.127 98 E HN 0.351 nan 8.360 nan 0.000 0.462 99 I N -0.640 119.965 120.570 0.059 0.000 4.916 99 I HA -0.046 4.123 4.170 -0.003 0.000 0.335 99 I C 1.216 177.415 176.117 0.137 0.000 1.274 99 I CA 0.029 61.389 61.300 0.101 0.000 1.365 99 I CB 0.583 38.657 38.000 0.123 0.000 1.395 99 I HN 0.035 nan 8.210 nan 0.000 0.485 100 I N 2.231 122.854 120.570 0.089 0.000 2.163 100 I HA -0.304 3.864 4.170 -0.003 0.000 0.243 100 I C 2.571 178.746 176.117 0.096 0.000 1.085 100 I CA 1.903 63.250 61.300 0.079 0.000 1.347 100 I CB -1.581 36.447 38.000 0.046 0.000 1.044 100 I HN 0.495 nan 8.210 nan 0.000 0.408 101 Q N 1.221 121.069 119.800 0.080 0.000 2.077 101 Q HA -0.237 4.101 4.340 -0.003 0.000 0.206 101 Q C 1.926 177.990 176.000 0.106 0.000 0.989 101 Q CA 1.261 57.108 55.803 0.073 0.000 0.853 101 Q CB -0.539 28.228 28.738 0.047 0.000 0.907 101 Q HN 0.370 nan 8.270 nan 0.000 0.418 102 K N 1.153 121.638 120.400 0.142 0.000 2.009 102 K HA -0.092 4.226 4.320 -0.003 0.000 0.210 102 K C 2.203 179.009 176.600 0.343 0.000 1.049 102 K CA 1.480 57.890 56.287 0.206 0.000 0.929 102 K CB -0.504 32.105 32.500 0.182 0.000 0.714 102 K HN 0.398 nan 8.250 nan 0.000 0.440 103 I N 0.872 121.673 120.570 0.385 0.000 2.353 103 I HA -0.221 3.947 4.170 -0.003 0.000 0.248 103 I C 2.358 178.558 176.117 0.139 0.000 1.119 103 I CA 0.276 61.735 61.300 0.264 0.000 1.417 103 I CB -0.336 37.783 38.000 0.199 0.000 1.078 103 I HN -0.026 nan 8.210 nan 0.000 0.421 104 L N 1.346 122.641 121.223 0.120 0.000 1.933 104 L HA -0.287 4.051 4.340 -0.003 0.000 0.220 104 L C 2.035 178.944 176.870 0.065 0.000 1.078 104 L CA 2.236 57.119 54.840 0.073 0.000 0.773 104 L CB -0.822 41.275 42.059 0.063 0.000 0.890 104 L HN 0.183 nan 8.230 nan 0.000 0.434 105 D N -0.385 120.058 120.400 0.072 0.000 2.127 105 D HA -0.104 4.535 4.640 -0.003 0.000 0.190 105 D C 1.583 177.918 176.300 0.058 0.000 1.000 105 D CA 2.017 56.052 54.000 0.058 0.000 0.839 105 D CB -0.497 40.337 40.800 0.057 0.000 0.955 105 D HN 0.596 nan 8.370 nan 0.000 0.446 106 G N -1.967 106.887 108.800 0.091 0.000 4.636 106 G HA2 0.076 4.035 3.960 -0.003 0.000 0.212 106 G HA3 0.076 4.035 3.960 -0.003 0.000 0.212 106 G C -0.636 174.332 174.900 0.113 0.000 0.829 106 G CA -0.502 44.640 45.100 0.071 0.000 0.833 106 G HN 0.143 nan 8.290 nan 0.000 0.510 110 F N -1.297 118.492 119.950 -0.268 0.000 3.090 110 F HA 0.549 5.072 4.527 -0.005 0.000 0.324 110 F C -0.248 175.521 175.800 -0.052 0.000 1.189 110 F CA -0.919 57.052 58.000 -0.049 0.000 0.907 110 F CB 0.752 39.629 39.000 -0.204 0.000 1.445 110 F HN -0.311 nan 8.300 nan 0.000 0.500 111 D N 0.157 120.787 120.400 0.384 0.000 2.525 111 D HA 0.499 5.137 4.640 -0.003 0.000 0.231 111 D C -0.454 175.943 176.300 0.160 0.000 1.216 111 D CA 0.566 54.692 54.000 0.209 0.000 0.813 111 D CB 1.552 42.426 40.800 0.124 0.000 1.108 111 D HN 0.813 nan 8.370 nan 0.000 0.524 112 A N 0.630 123.531 122.820 0.134 0.000 2.562 112 A HA 0.457 4.775 4.320 -0.003 0.000 0.305 112 A C -1.280 176.206 177.584 -0.163 0.000 1.059 112 A CA -0.570 51.464 52.037 -0.006 0.000 0.835 112 A CB 0.948 19.954 19.000 0.011 0.000 1.299 112 A HN -0.095 nan 8.150 nan 0.000 0.392 113 V N 1.850 121.628 119.914 -0.226 0.000 2.483 113 V HA 0.774 4.892 4.120 -0.003 0.000 0.295 113 V C -0.082 175.922 176.094 -0.150 0.000 1.035 113 V CA -0.653 61.474 62.300 -0.288 0.000 0.896 113 V CB 1.469 33.084 31.823 -0.347 0.000 0.986 113 V HN 0.966 nan 8.190 nan 0.000 0.447 114 V N 3.355 123.198 119.914 -0.119 0.000 2.876 114 V HA 0.993 5.112 4.120 -0.003 0.000 0.312 114 V C -0.269 175.780 176.094 -0.074 0.000 1.085 114 V CA 0.059 62.311 62.300 -0.080 0.000 0.945 114 V CB 2.133 33.925 31.823 -0.053 0.000 1.017 114 V HN 1.219 nan 8.190 nan 0.000 0.428 115 A N 2.784 125.558 122.820 -0.077 0.000 2.602 115 A HA 0.895 5.214 4.320 -0.003 0.000 0.290 115 A C -0.363 177.153 177.584 -0.113 0.000 1.114 115 A CA -0.112 51.880 52.037 -0.075 0.000 0.683 115 A CB 1.930 20.886 19.000 -0.073 0.000 1.281 115 A HN 1.082 nan 8.150 nan 0.000 0.416 116 T N -0.761 113.724 114.554 -0.115 0.000 2.913 116 T HA 0.520 4.869 4.350 -0.003 0.000 0.287 116 T C -2.037 172.465 174.700 -0.330 0.000 1.008 116 T CA -1.469 60.479 62.100 -0.254 0.000 1.067 116 T CB 1.032 69.855 68.868 -0.074 0.000 0.996 116 T HN 0.235 nan 8.240 nan 0.000 0.513 117 P HA -0.185 nan 4.420 nan 0.000 0.217 117 P C 0.821 178.028 177.300 -0.155 0.000 1.158 117 P CA 1.545 64.401 63.100 -0.407 0.000 0.887 117 P CB -0.228 31.111 31.700 -0.600 0.000 0.792 118 D N -1.807 118.566 120.400 -0.045 0.000 2.355 118 D HA 0.015 4.653 4.640 -0.003 0.000 0.253 118 D C 0.263 176.583 176.300 0.033 0.000 1.187 118 D CA 0.247 54.290 54.000 0.072 0.000 0.900 118 D CB -0.627 40.290 40.800 0.195 0.000 0.915 118 D HN 0.023 nan 8.370 nan 0.000 0.516 122 A N 0.387 123.207 122.820 0.001 0.000 2.186 122 A HA 0.354 4.672 4.320 -0.003 0.000 0.219 122 A C 2.214 179.797 177.584 -0.001 0.000 1.159 122 A CA 2.348 54.386 52.037 0.003 0.000 0.680 122 A CB -0.302 18.703 19.000 0.008 0.000 0.787 122 A HN 0.744 nan 8.150 nan 0.000 0.467 123 V N -1.377 118.531 119.914 -0.010 0.000 2.581 123 V HA 0.046 4.165 4.120 -0.003 0.000 0.240 123 V C 2.721 178.804 176.094 -0.018 0.000 1.054 123 V CA 1.334 63.624 62.300 -0.017 0.000 1.076 123 V CB -1.063 30.742 31.823 -0.031 0.000 0.748 123 V HN 0.496 nan 8.190 nan 0.000 0.474 124 G N -0.035 108.754 108.800 -0.019 0.000 2.402 124 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.216 124 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.216 124 G C 1.819 176.713 174.900 -0.011 0.000 1.162 124 G CA 1.263 46.352 45.100 -0.018 0.000 0.777 124 G HN 0.470 nan 8.290 nan 0.000 0.539 125 S N 0.401 116.097 115.700 -0.007 0.000 2.356 125 S HA -0.038 4.430 4.470 -0.003 0.000 0.223 125 S C 2.365 176.964 174.600 -0.001 0.000 1.032 125 S CA 1.175 59.373 58.200 -0.003 0.000 1.005 125 S CB -0.064 63.136 63.200 -0.000 0.000 0.867 125 S HN 0.220 nan 8.310 nan 0.000 0.449 126 K N 1.374 121.774 120.400 0.000 0.000 2.056 126 K HA 0.241 4.560 4.320 -0.003 0.000 0.205 126 K C 1.921 178.524 176.600 0.004 0.000 1.035 126 K CA 0.609 56.898 56.287 0.004 0.000 0.955 126 K CB -0.996 31.509 32.500 0.009 0.000 0.769 126 K HN 0.318 nan 8.250 nan 0.000 0.447 127 L N 1.314 122.538 121.223 0.002 0.000 2.633 127 L HA -0.009 4.329 4.340 -0.003 0.000 0.235 127 L C 2.117 178.984 176.870 -0.005 0.000 1.163 127 L CA 0.527 55.367 54.840 -0.000 0.000 0.859 127 L CB -0.977 41.078 42.059 -0.008 0.000 0.973 127 L HN 0.249 nan 8.230 nan 0.000 0.451 128 G N 1.553 110.349 108.800 -0.006 0.000 2.432 128 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.219 128 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.219 128 G C 1.791 176.688 174.900 -0.005 0.000 1.135 128 G CA 0.704 45.800 45.100 -0.008 0.000 0.767 128 G HN 0.550 nan 8.290 nan 0.000 0.550 129 R N 0.393 120.891 120.500 -0.003 0.000 2.153 129 R HA 0.181 4.520 4.340 -0.003 0.000 0.218 129 R C 2.326 178.624 176.300 -0.004 0.000 1.072 129 R CA 1.237 57.335 56.100 -0.003 0.000 0.990 129 R CB -0.525 29.774 30.300 -0.002 0.000 0.889 129 R HN 0.543 nan 8.270 nan 0.000 0.452 130 I N -0.838 119.731 120.570 -0.003 0.000 2.731 130 I HA 0.003 4.171 4.170 -0.003 0.000 0.235 130 I C 2.148 178.263 176.117 -0.005 0.000 1.064 130 I CA 0.289 61.585 61.300 -0.006 0.000 1.439 130 I CB -0.625 37.373 38.000 -0.003 0.000 1.255 130 I HN -0.077 nan 8.210 nan 0.000 0.446 131 L N 1.774 123.000 121.223 0.004 0.000 2.127 131 L HA -0.088 4.251 4.340 -0.003 0.000 0.211 131 L C 2.779 179.648 176.870 -0.003 0.000 1.089 131 L CA 1.464 56.309 54.840 0.008 0.000 0.757 131 L CB -1.186 40.877 42.059 0.006 0.000 0.899 131 L HN 0.519 nan 8.230 nan 0.000 0.434 132 G N 1.059 109.855 108.800 -0.007 0.000 2.587 132 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 132 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 132 G C -0.699 174.197 174.900 -0.007 0.000 1.240 132 G CA 0.857 45.952 45.100 -0.008 0.000 0.794 132 G HN 0.297 nan 8.290 nan 0.000 0.580 133 P HA -0.010 nan 4.420 nan 0.000 0.225 133 P C 1.828 179.122 177.300 -0.009 0.000 1.148 133 P CA 0.614 63.709 63.100 -0.007 0.000 0.779 133 P CB 0.113 31.807 31.700 -0.009 0.000 0.780 134 R N -1.421 119.074 120.500 -0.009 0.000 2.276 134 R HA 0.123 4.461 4.340 -0.003 0.000 0.203 134 R C 1.324 177.621 176.300 -0.005 0.000 1.017 134 R CA 0.968 57.061 56.100 -0.011 0.000 1.010 134 R CB -1.186 29.108 30.300 -0.009 0.000 0.900 134 R HN 0.188 nan 8.270 nan 0.000 0.469 135 G N 1.215 110.013 108.800 -0.003 0.000 2.221 135 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.265 135 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.265 135 G C 0.346 175.245 174.900 -0.001 0.000 1.041 135 G CA 0.280 45.379 45.100 -0.002 0.000 0.807 135 G HN 0.381 nan 8.290 nan 0.000 0.502 136 L N -0.741 120.481 121.223 -0.000 0.000 3.429 136 L HA 0.358 4.697 4.340 -0.003 0.000 0.311 136 L C 0.739 177.595 176.870 -0.023 0.000 1.274 136 L CA -0.686 54.153 54.840 -0.001 0.000 1.037 136 L CB 0.492 42.573 42.059 0.037 0.000 1.433 136 L HN 0.251 nan 8.230 nan 0.000 0.614 137 L N 3.512 124.721 121.223 -0.024 0.000 2.369 137 L HA 0.366 4.704 4.340 -0.003 0.000 0.279 137 L C -2.048 174.796 176.870 -0.044 0.000 1.108 137 L CA -1.049 53.771 54.840 -0.034 0.000 0.852 137 L CB 0.771 42.815 42.059 -0.024 0.000 1.169 137 L HN -0.094 nan 8.230 nan 0.000 0.452 138 P HA 0.107 nan 4.420 nan 0.000 0.264 138 P C -0.775 176.490 177.300 -0.058 0.000 1.193 138 P CA 0.279 63.340 63.100 -0.064 0.000 0.763 138 P CB 0.438 32.092 31.700 -0.077 0.000 0.810 139 N N 3.644 122.310 118.700 -0.058 0.000 2.431 139 N HA 0.151 4.889 4.740 -0.003 0.000 0.275 139 N C -2.346 173.130 175.510 -0.057 0.000 1.091 139 N CA -2.008 51.010 53.050 -0.053 0.000 0.922 139 N CB 1.955 40.417 38.487 -0.041 0.000 1.666 139 N HN 0.021 nan 8.380 nan 0.000 0.484 140 P HA -0.141 nan 4.420 nan 0.000 0.218 140 P C 0.721 177.994 177.300 -0.044 0.000 1.148 140 P CA 1.286 64.352 63.100 -0.056 0.000 0.822 140 P CB 0.524 32.192 31.700 -0.054 0.000 0.784 141 K N -0.326 120.050 120.400 -0.039 0.000 2.280 141 K HA 0.007 4.325 4.320 -0.003 0.000 0.202 141 K C 1.885 178.448 176.600 -0.062 0.000 1.047 141 K CA 1.239 57.503 56.287 -0.037 0.000 0.942 141 K CB -0.196 32.288 32.500 -0.027 0.000 0.739 141 K HN 0.109 nan 8.250 nan 0.000 0.457 142 A N 0.059 122.838 122.820 -0.067 0.000 2.390 142 A HA 0.303 4.621 4.320 -0.003 0.000 0.232 142 A C 1.019 178.556 177.584 -0.080 0.000 1.233 142 A CA 0.440 52.424 52.037 -0.088 0.000 0.907 142 A CB 0.241 19.198 19.000 -0.071 0.000 0.967 142 A HN 0.293 nan 8.150 nan 0.000 0.512 143 G N 0.085 108.847 108.800 -0.063 0.000 2.198 143 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.257 143 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.257 143 G C 0.537 175.407 174.900 -0.049 0.000 1.042 143 G CA 1.029 46.098 45.100 -0.051 0.000 0.791 143 G HN 1.235 nan 8.290 nan 0.000 0.502 144 T N -3.468 111.052 114.554 -0.058 0.000 3.132 144 T HA 0.589 4.937 4.350 -0.003 0.000 0.274 144 T C 0.237 174.892 174.700 -0.075 0.000 1.011 144 T CA 0.302 62.366 62.100 -0.061 0.000 0.899 144 T CB 1.299 70.130 68.868 -0.061 0.000 1.089 144 T HN 0.851 nan 8.240 nan 0.000 0.543 145 V N 0.385 120.247 119.914 -0.086 0.000 2.808 145 V HA 0.903 5.021 4.120 -0.003 0.000 0.308 145 V C 0.147 176.155 176.094 -0.143 0.000 1.099 145 V CA -0.310 61.915 62.300 -0.124 0.000 0.920 145 V CB 1.551 33.297 31.823 -0.128 0.000 1.014 145 V HN 0.727 nan 8.190 nan 0.000 0.425 146 G N 1.830 110.505 108.800 -0.209 0.000 2.340 146 G HA2 0.384 4.342 3.960 -0.003 0.000 0.298 146 G HA3 0.384 4.342 3.960 -0.003 0.000 0.298 146 G C -0.840 173.924 174.900 -0.227 0.000 1.498 146 G CA -0.572 44.403 45.100 -0.210 0.000 0.847 146 G HN 0.433 nan 8.290 nan 0.000 0.594 147 F N 0.324 120.272 119.950 -0.002 0.000 2.721 147 F HA 0.152 4.679 4.527 -0.001 0.000 0.301 147 F C 2.123 177.924 175.800 0.000 0.000 1.096 147 F CA -0.027 57.973 58.000 -0.001 0.000 1.308 147 F CB 0.635 39.635 39.000 -0.001 0.000 1.086 147 F HN 0.443 nan 8.300 nan 0.000 0.587 148 N N 1.558 120.355 118.700 0.162 0.000 2.375 148 N HA -0.071 4.667 4.740 -0.003 0.000 0.220 148 N C 1.365 176.912 175.510 0.061 0.000 1.170 148 N CA 0.145 53.253 53.050 0.096 0.000 0.833 148 N CB -0.686 37.843 38.487 0.069 0.000 1.069 148 N HN 0.387 nan 8.380 nan 0.000 0.479 149 I N 0.682 121.291 120.570 0.065 0.000 2.227 149 I HA -0.305 3.863 4.170 -0.003 0.000 0.250 149 I C 1.987 178.123 176.117 0.031 0.000 1.087 149 I CA 1.891 63.211 61.300 0.035 0.000 1.352 149 I CB -0.407 37.618 38.000 0.042 0.000 1.043 149 I HN 0.279 nan 8.210 nan 0.000 0.425 150 G N 0.485 109.308 108.800 0.039 0.000 2.511 150 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.216 150 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.216 150 G C 1.395 176.310 174.900 0.025 0.000 1.218 150 G CA 1.024 46.142 45.100 0.030 0.000 0.788 150 G HN 0.703 nan 8.290 nan 0.000 0.560 151 E N 0.058 120.274 120.200 0.026 0.000 2.150 151 E HA -0.082 4.266 4.350 -0.003 0.000 0.193 151 E C 2.384 178.996 176.600 0.020 0.000 0.985 151 E CA 0.760 57.173 56.400 0.023 0.000 0.814 151 E CB -0.249 29.465 29.700 0.024 0.000 0.752 151 E HN 0.344 nan 8.360 nan 0.000 0.466 152 I N 1.818 122.399 120.570 0.017 0.000 2.163 152 I HA -0.254 3.914 4.170 -0.003 0.000 0.243 152 I C 2.628 178.751 176.117 0.010 0.000 1.085 152 I CA 1.245 62.550 61.300 0.010 0.000 1.347 152 I CB -0.865 37.134 38.000 -0.001 0.000 1.044 152 I HN 0.213 nan 8.210 nan 0.000 0.408 153 I N 0.265 120.842 120.570 0.011 0.000 2.208 153 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 153 I C 2.768 178.895 176.117 0.016 0.000 1.097 153 I CA 1.312 62.620 61.300 0.013 0.000 1.363 153 I CB -0.423 37.586 38.000 0.015 0.000 1.051 153 I HN 0.196 nan 8.210 nan 0.000 0.413 154 R N 0.572 121.083 120.500 0.018 0.000 2.092 154 R HA -0.134 4.204 4.340 -0.003 0.000 0.231 154 R C 2.134 178.447 176.300 0.021 0.000 1.119 154 R CA 1.241 57.352 56.100 0.019 0.000 0.970 154 R CB -0.152 30.158 30.300 0.018 0.000 0.864 154 R HN 0.482 nan 8.270 nan 0.000 0.440 155 E N 0.356 120.569 120.200 0.022 0.000 2.152 155 E HA -0.120 4.229 4.350 -0.003 0.000 0.192 155 E C 1.936 178.553 176.600 0.028 0.000 0.983 155 E CA 0.793 57.209 56.400 0.026 0.000 0.818 155 E CB 0.012 29.728 29.700 0.026 0.000 0.758 155 E HN 0.342 nan 8.360 nan 0.000 0.467 156 I N 1.318 121.903 120.570 0.024 0.000 2.394 156 I HA -0.223 3.945 4.170 -0.003 0.000 0.251 156 I C 2.091 178.227 176.117 0.032 0.000 1.136 156 I CA 0.797 62.112 61.300 0.026 0.000 1.425 156 I CB -0.098 37.913 38.000 0.019 0.000 1.079 156 I HN -0.020 nan 8.210 nan 0.000 0.425 157 K N 1.104 121.522 120.400 0.030 0.000 2.148 157 K HA -0.010 4.308 4.320 -0.003 0.000 0.204 157 K C 1.705 178.328 176.600 0.037 0.000 1.050 157 K CA 1.167 57.473 56.287 0.032 0.000 0.942 157 K CB -0.407 32.108 32.500 0.025 0.000 0.724 157 K HN 0.251 nan 8.250 nan 0.000 0.446 158 A N 0.666 123.508 122.820 0.037 0.000 2.310 158 A HA 0.325 4.643 4.320 -0.003 0.000 0.230 158 A C 1.142 178.759 177.584 0.054 0.000 1.294 158 A CA 0.678 52.739 52.037 0.041 0.000 0.898 158 A CB -0.796 18.224 19.000 0.033 0.000 0.917 158 A HN 0.380 nan 8.150 nan 0.000 0.491 159 G N -0.381 108.453 108.800 0.057 0.000 2.153 159 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.252 159 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.252 159 G C 0.370 175.306 174.900 0.059 0.000 0.994 159 G CA 0.364 45.502 45.100 0.065 0.000 0.698 159 G HN 0.836 nan 8.290 nan 0.000 0.521 160 R N 0.576 121.108 120.500 0.053 0.000 2.537 160 R HA 0.323 4.662 4.340 -0.003 0.000 0.281 160 R C 1.374 177.709 176.300 0.058 0.000 0.988 160 R CA 0.558 56.693 56.100 0.059 0.000 1.077 160 R CB -0.043 30.286 30.300 0.048 0.000 0.932 160 R HN 0.669 nan 8.270 nan 0.000 0.409 161 I N -0.603 120.018 120.570 0.084 0.000 3.062 161 I HA 0.523 4.692 4.170 -0.003 0.000 0.316 161 I C -0.413 175.764 176.117 0.099 0.000 1.041 161 I CA -0.829 60.521 61.300 0.082 0.000 1.069 161 I CB 1.577 39.622 38.000 0.077 0.000 1.300 161 I HN 0.587 nan 8.210 nan 0.000 0.518 162 E N 1.816 122.063 120.200 0.078 0.000 2.266 162 E HA 0.574 4.923 4.350 -0.003 0.000 0.268 162 E C -1.916 174.743 176.600 0.099 0.000 0.879 162 E CA -0.763 55.629 56.400 -0.013 0.000 0.762 162 E CB 2.253 31.923 29.700 -0.050 0.000 1.199 162 E HN 0.577 nan 8.360 nan 0.000 0.422 163 F N 1.237 121.209 119.950 0.036 0.000 2.601 163 F HA 0.704 5.229 4.527 -0.003 0.000 0.309 163 F C -1.031 174.785 175.800 0.025 0.000 1.089 163 F CA -1.038 57.001 58.000 0.066 0.000 0.940 163 F CB 1.568 40.690 39.000 0.205 0.000 1.273 163 F HN 0.379 nan 8.300 nan 0.000 0.450 164 R N 2.751 123.390 120.500 0.232 0.000 2.536 164 R HA 0.275 4.613 4.340 -0.003 0.000 0.269 164 R C -1.537 174.843 176.300 0.133 0.000 1.113 164 R CA -0.778 55.404 56.100 0.137 0.000 0.948 164 R CB 1.408 31.740 30.300 0.053 0.000 1.237 164 R HN 0.999 nan 8.270 nan 0.000 0.441 165 N N 2.136 120.901 118.700 0.109 0.000 2.492 165 N HA -0.004 4.735 4.740 -0.003 0.000 0.260 165 N C -0.764 174.792 175.510 0.077 0.000 1.215 165 N CA -0.031 53.053 53.050 0.057 0.000 0.923 165 N CB 0.801 39.318 38.487 0.050 0.000 1.092 165 N HN 0.549 nan 8.380 nan 0.000 0.448 166 D N 0.626 121.084 120.400 0.096 0.000 2.411 166 D HA 0.169 4.808 4.640 -0.003 0.000 0.251 166 D C 0.505 176.854 176.300 0.082 0.000 1.201 166 D CA -0.493 53.578 54.000 0.117 0.000 0.996 166 D CB 0.599 41.511 40.800 0.188 0.000 1.101 166 D HN 0.326 nan 8.370 nan 0.000 0.504 167 K N -1.095 119.346 120.400 0.069 0.000 2.281 167 K HA -0.092 4.226 4.320 -0.003 0.000 0.203 167 K C 1.902 178.533 176.600 0.051 0.000 1.046 167 K CA 1.681 57.999 56.287 0.052 0.000 0.938 167 K CB -0.648 31.876 32.500 0.040 0.000 0.737 167 K HN 0.696 nan 8.250 nan 0.000 0.458 168 T N -3.363 111.228 114.554 0.062 0.000 3.055 168 T HA 0.103 4.451 4.350 -0.003 0.000 0.265 168 T C 1.505 176.236 174.700 0.051 0.000 1.111 168 T CA 0.841 62.974 62.100 0.056 0.000 1.118 168 T CB 0.036 68.942 68.868 0.065 0.000 0.909 168 T HN 0.326 nan 8.240 nan 0.000 0.501 169 G N 0.445 109.275 108.800 0.051 0.000 2.184 169 G HA2 0.113 4.072 3.960 -0.003 0.000 0.206 169 G HA3 0.113 4.072 3.960 -0.003 0.000 0.206 169 G C 0.171 175.073 174.900 0.002 0.000 0.995 169 G CA -0.175 44.943 45.100 0.030 0.000 0.651 169 G HN 1.138 nan 8.290 nan 0.000 0.511 170 A N -0.502 122.325 122.820 0.012 0.000 2.294 170 A HA 0.924 5.242 4.320 -0.003 0.000 0.330 170 A C -0.377 177.036 177.584 -0.285 0.000 1.133 170 A CA -0.338 51.655 52.037 -0.073 0.000 0.836 170 A CB 1.495 20.539 19.000 0.073 0.000 1.190 170 A HN 1.257 nan 8.150 nan 0.000 0.492 171 I N 0.303 120.575 120.570 -0.496 0.000 2.730 171 I HA 0.538 4.706 4.170 -0.003 0.000 0.298 171 I C -1.077 174.624 176.117 -0.694 0.000 1.089 171 I CA -0.392 60.616 61.300 -0.487 0.000 1.041 171 I CB 1.644 39.570 38.000 -0.124 0.000 1.235 171 I HN 0.803 nan 8.210 nan 0.000 0.423 172 H N 5.265 124.431 119.070 0.160 0.000 2.928 172 H HA 0.911 5.464 4.556 -0.004 0.000 0.371 172 H C -1.255 174.019 175.328 -0.091 0.000 1.186 172 H CA -1.193 54.875 56.048 0.034 0.000 1.134 172 H CB 1.903 31.746 29.762 0.136 0.000 1.824 172 H HN 0.712 nan 8.280 nan 0.000 0.554 173 A N 1.884 124.540 122.820 -0.274 0.000 2.583 173 A HA 0.428 4.747 4.320 -0.003 0.000 0.298 173 A C -3.155 174.138 177.584 -0.485 0.000 1.055 173 A CA -1.263 50.517 52.037 -0.428 0.000 0.714 173 A CB 1.866 20.349 19.000 -0.863 0.000 1.277 173 A HN 0.389 nan 8.150 nan 0.000 0.406 174 P HA 0.443 nan 4.420 nan 0.000 0.284 174 P C 0.113 177.247 177.300 -0.276 0.000 1.253 174 P CA -0.132 62.825 63.100 -0.239 0.000 0.800 174 P CB 1.521 33.138 31.700 -0.138 0.000 0.961 175 V N -0.776 118.998 119.914 -0.234 0.000 2.947 175 V HA 0.711 4.830 4.120 -0.003 0.000 0.381 175 V C 0.065 176.082 176.094 -0.128 0.000 1.376 175 V CA 0.196 62.393 62.300 -0.171 0.000 1.292 175 V CB -0.028 31.691 31.823 -0.173 0.000 1.295 175 V HN 0.936 nan 8.190 nan 0.000 0.617 176 G N 0.378 109.039 108.800 -0.231 0.000 2.354 176 G HA2 0.194 4.152 3.960 -0.003 0.000 0.582 176 G HA3 0.194 4.152 3.960 -0.003 0.000 0.582 176 G C -1.463 173.016 174.900 -0.702 0.000 1.316 176 G CA -0.855 43.908 45.100 -0.561 0.000 0.995 176 G HN 0.311 nan 8.290 nan 0.000 0.573 177 K N -0.286 119.348 120.400 -1.277 0.000 2.208 177 K HA 0.722 5.041 4.320 -0.003 0.000 0.247 177 K C 1.213 177.581 176.600 -0.387 0.000 0.953 177 K CA -0.184 55.695 56.287 -0.680 0.000 0.837 177 K CB 1.809 33.969 32.500 -0.568 0.000 1.131 177 K HN 0.970 nan 8.250 nan 0.000 0.431 178 A N 0.838 123.548 122.820 -0.185 0.000 2.178 178 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 178 A C 1.663 179.231 177.584 -0.027 0.000 1.157 178 A CA 1.894 53.871 52.037 -0.101 0.000 0.689 178 A CB -0.468 18.471 19.000 -0.102 0.000 0.787 178 A HN 0.683 nan 8.150 nan 0.000 0.465 179 S N -1.382 114.333 115.700 0.026 0.000 2.528 179 S HA 0.224 4.693 4.470 -0.003 0.000 0.219 179 S C 0.238 174.990 174.600 0.253 0.000 0.985 179 S CA -0.430 57.842 58.200 0.121 0.000 0.914 179 S CB -0.366 62.914 63.200 0.135 0.000 0.776 179 S HN 0.158 nan 8.310 nan 0.000 0.526 180 F N 3.463 123.387 119.950 -0.044 0.000 2.518 180 F HA 0.452 4.978 4.527 -0.002 0.000 0.359 180 F C -2.293 173.454 175.800 -0.089 0.000 1.118 180 F CA -2.879 55.085 58.000 -0.060 0.000 1.287 180 F CB -0.397 38.575 39.000 -0.046 0.000 1.132 180 F HN -0.009 nan 8.300 nan 0.000 0.587 181 P HA 0.062 nan 4.420 nan 0.000 0.271 181 P C -1.801 175.446 177.300 -0.088 0.000 1.216 181 P CA -0.931 62.133 63.100 -0.059 0.000 0.776 181 P CB 0.268 31.905 31.700 -0.106 0.000 0.881 182 P HA -0.212 nan 4.420 nan 0.000 0.221 182 P C 0.851 178.016 177.300 -0.226 0.000 1.141 182 P CA 1.494 64.380 63.100 -0.357 0.000 0.794 182 P CB 0.319 31.416 31.700 -1.006 0.000 0.764 183 E N 0.215 120.331 120.200 -0.140 0.000 2.086 183 E HA -0.031 4.317 4.350 -0.003 0.000 0.190 183 E C 2.097 178.688 176.600 -0.015 0.000 0.975 183 E CA 1.029 57.403 56.400 -0.043 0.000 0.813 183 E CB -0.445 29.233 29.700 -0.037 0.000 0.768 183 E HN 0.241 nan 8.360 nan 0.000 0.457 184 K N 0.171 120.516 120.400 -0.091 0.000 2.097 184 K HA -0.047 4.272 4.320 -0.003 0.000 0.205 184 K C 2.142 178.847 176.600 0.176 0.000 1.050 184 K CA 0.795 57.012 56.287 -0.117 0.000 0.938 184 K CB -0.145 32.098 32.500 -0.428 0.000 0.718 184 K HN 0.107 nan 8.250 nan 0.000 0.442 185 L N 0.645 121.949 121.223 0.136 0.000 1.994 185 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 185 L C 2.619 179.557 176.870 0.114 0.000 1.071 185 L CA 1.244 56.170 54.840 0.143 0.000 0.745 185 L CB -0.690 41.408 42.059 0.065 0.000 0.892 185 L HN 0.173 nan 8.230 nan 0.000 0.431 186 A N -0.192 122.676 122.820 0.080 0.000 2.042 186 A HA -0.285 4.033 4.320 -0.003 0.000 0.222 186 A C 1.814 179.461 177.584 0.106 0.000 1.167 186 A CA 2.348 54.439 52.037 0.089 0.000 0.649 186 A CB -0.633 18.423 19.000 0.094 0.000 0.809 186 A HN 0.412 nan 8.150 nan 0.000 0.457 187 D N -0.379 120.106 120.400 0.142 0.000 2.091 187 D HA -0.086 4.553 4.640 -0.003 0.000 0.199 187 D C 1.798 178.173 176.300 0.126 0.000 0.980 187 D CA 1.352 55.444 54.000 0.153 0.000 0.831 187 D CB -0.366 40.597 40.800 0.271 0.000 0.987 187 D HN 0.413 nan 8.370 nan 0.000 0.460 188 N N 0.232 119.032 118.700 0.165 0.000 2.120 188 N HA -0.071 4.667 4.740 -0.003 0.000 0.188 188 N C 1.887 177.474 175.510 0.128 0.000 1.024 188 N CA 0.507 53.639 53.050 0.136 0.000 0.852 188 N CB -0.215 38.372 38.487 0.167 0.000 1.003 188 N HN 0.217 nan 8.380 nan 0.000 0.424 189 I N 0.765 121.404 120.570 0.115 0.000 2.091 189 I HA -0.325 3.844 4.170 -0.003 0.000 0.239 189 I C 2.234 178.417 176.117 0.111 0.000 1.061 189 I CA 1.348 62.719 61.300 0.119 0.000 1.317 189 I CB -0.239 37.811 38.000 0.084 0.000 1.031 189 I HN 0.156 nan 8.210 nan 0.000 0.401 190 R N 0.537 121.080 120.500 0.071 0.000 2.120 190 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 190 R C 2.417 178.732 176.300 0.026 0.000 1.123 190 R CA 1.313 57.431 56.100 0.030 0.000 0.975 190 R CB -0.407 29.913 30.300 0.033 0.000 0.866 190 R HN 0.417 nan 8.270 nan 0.000 0.446 191 A N 1.199 124.056 122.820 0.061 0.000 1.845 191 A HA -0.215 4.104 4.320 -0.003 0.000 0.215 191 A C 1.944 179.568 177.584 0.067 0.000 1.195 191 A CA 1.287 53.361 52.037 0.061 0.000 0.616 191 A CB -0.759 18.285 19.000 0.073 0.000 0.832 191 A HN 0.371 nan 8.150 nan 0.000 0.443 192 F N 1.011 120.928 119.950 -0.054 0.000 2.161 192 F HA -0.192 4.333 4.527 -0.004 0.000 0.300 192 F C 1.920 177.609 175.800 -0.185 0.000 1.089 192 F CA 1.299 59.223 58.000 -0.127 0.000 1.282 192 F CB -0.138 38.788 39.000 -0.122 0.000 1.010 192 F HN 0.161 nan 8.300 nan 0.000 0.485 193 I N 1.526 121.919 120.570 -0.295 0.000 2.179 193 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 193 I C 2.486 178.425 176.117 -0.296 0.000 1.088 193 I CA 1.937 63.010 61.300 -0.378 0.000 1.357 193 I CB -1.383 36.499 38.000 -0.197 0.000 1.051 193 I HN 0.287 nan 8.210 nan 0.000 0.409 194 R N 1.617 122.020 120.500 -0.161 0.000 2.236 194 R HA 0.112 4.450 4.340 -0.003 0.000 0.208 194 R C 2.095 178.360 176.300 -0.058 0.000 1.036 194 R CA 1.034 57.086 56.100 -0.079 0.000 1.001 194 R CB -0.495 29.790 30.300 -0.026 0.000 0.896 194 R HN 0.208 nan 8.270 nan 0.000 0.464 195 A N 1.498 124.239 122.820 -0.131 0.000 2.014 195 A HA 0.083 4.401 4.320 -0.003 0.000 0.218 195 A C 2.086 179.573 177.584 -0.160 0.000 1.163 195 A CA 0.654 52.663 52.037 -0.047 0.000 0.652 195 A CB -0.192 18.763 19.000 -0.076 0.000 0.808 195 A HN 0.294 nan 8.150 nan 0.000 0.449 196 L N -1.301 119.659 121.223 -0.439 0.000 2.145 196 L HA -0.039 4.300 4.340 -0.003 0.000 0.201 196 L C 2.466 179.413 176.870 0.127 0.000 1.075 196 L CA 0.956 55.596 54.840 -0.334 0.000 0.773 196 L CB -0.528 41.181 42.059 -0.585 0.000 0.936 196 L HN 0.411 nan 8.230 nan 0.000 0.451 197 E N 0.515 120.759 120.200 0.074 0.000 2.153 197 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 197 E C 2.162 178.739 176.600 -0.039 0.000 0.988 197 E CA 1.098 57.547 56.400 0.082 0.000 0.811 197 E CB -0.055 29.679 29.700 0.056 0.000 0.746 197 E HN 0.446 nan 8.360 nan 0.000 0.466 198 A N 0.418 123.252 122.820 0.024 0.000 2.121 198 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 198 A C 1.177 178.738 177.584 -0.039 0.000 1.154 198 A CA 1.139 53.176 52.037 0.000 0.000 0.679 198 A CB -0.389 18.641 19.000 0.049 0.000 0.795 198 A HN 0.194 nan 8.150 nan 0.000 0.458 199 H N -0.849 118.214 119.070 -0.012 0.000 2.517 199 H HA 0.200 4.755 4.556 -0.002 0.000 0.282 199 H C 0.505 175.785 175.328 -0.080 0.000 1.023 199 H CA 0.014 56.082 56.048 0.034 0.000 1.169 199 H CB 0.082 29.975 29.762 0.217 0.000 1.454 199 H HN 0.384 nan 8.280 nan 0.000 0.556 200 K N 3.331 123.558 120.400 -0.288 0.000 2.453 200 K HA 0.011 4.330 4.320 -0.003 0.000 0.280 200 K C -2.188 174.233 176.600 -0.299 0.000 1.045 200 K CA -1.394 54.458 56.287 -0.725 0.000 1.059 200 K CB 0.385 32.164 32.500 -1.201 0.000 0.901 200 K HN 0.130 nan 8.250 nan 0.000 0.475 201 P HA -0.090 nan 4.420 nan 0.000 0.270 201 P C 0.265 177.518 177.300 -0.079 0.000 1.221 201 P CA -0.010 63.061 63.100 -0.048 0.000 0.788 201 P CB 0.767 32.486 31.700 0.031 0.000 0.904 202 E N 2.109 122.280 120.200 -0.048 0.000 2.017 202 E HA -0.183 4.165 4.350 -0.003 0.000 0.220 202 E C 1.473 178.051 176.600 -0.037 0.000 1.032 202 E CA 2.348 58.721 56.400 -0.044 0.000 0.888 202 E CB -1.265 28.420 29.700 -0.025 0.000 0.801 202 E HN 0.667 nan 8.360 nan 0.000 0.503 203 G N -0.671 108.120 108.800 -0.015 0.000 3.939 203 G HA2 0.490 4.449 3.960 -0.003 0.000 0.268 203 G HA3 0.490 4.449 3.960 -0.003 0.000 0.268 203 G C -0.531 174.377 174.900 0.013 0.000 1.172 203 G CA 0.133 45.231 45.100 -0.003 0.000 1.614 203 G HN 0.468 nan 8.290 nan 0.000 0.639 204 A N 1.168 123.995 122.820 0.012 0.000 2.438 204 A HA 0.479 4.797 4.320 -0.003 0.000 0.280 204 A C 0.440 178.064 177.584 0.066 0.000 1.160 204 A CA -0.262 51.811 52.037 0.060 0.000 0.821 204 A CB 0.293 19.344 19.000 0.085 0.000 1.101 204 A HN 0.274 nan 8.150 nan 0.000 0.515 205 K N 2.235 122.674 120.400 0.065 0.000 2.402 205 K HA 0.469 4.788 4.320 -0.003 0.000 0.285 205 K C 0.977 177.618 176.600 0.068 0.000 1.054 205 K CA 1.626 57.946 56.287 0.055 0.000 1.001 205 K CB 0.049 32.575 32.500 0.044 0.000 0.946 205 K HN 1.578 nan 8.250 nan 0.000 0.473 206 G N 2.167 111.003 108.800 0.060 0.000 2.760 206 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.246 206 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.246 206 G C -0.647 174.309 174.900 0.093 0.000 1.359 206 G CA -0.682 44.456 45.100 0.063 0.000 0.861 206 G HN 0.554 nan 8.290 nan 0.000 0.541 207 T N 1.274 115.876 114.554 0.080 0.000 2.750 207 T HA 0.144 4.492 4.350 -0.003 0.000 0.277 207 T C 1.253 176.043 174.700 0.151 0.000 0.996 207 T CA 0.997 63.158 62.100 0.101 0.000 1.195 207 T CB 0.345 69.250 68.868 0.063 0.000 0.963 207 T HN 0.804 nan 8.240 nan 0.000 0.516 208 F N 3.744 123.706 119.950 0.020 0.000 2.075 208 F HA 0.085 4.610 4.527 -0.003 0.000 0.297 208 F C 1.110 176.917 175.800 0.011 0.000 1.113 208 F CA 1.201 59.211 58.000 0.016 0.000 1.218 208 F CB -0.061 38.947 39.000 0.014 0.000 0.984 208 F HN 0.439 nan 8.300 nan 0.000 0.472 209 L N 2.324 123.502 121.223 -0.075 0.000 2.397 209 L HA 0.208 4.546 4.340 -0.003 0.000 0.263 209 L C 1.202 178.025 176.870 -0.078 0.000 1.136 209 L CA -0.616 54.107 54.840 -0.195 0.000 1.019 209 L CB 0.491 42.487 42.059 -0.106 0.000 1.352 209 L HN 0.047 nan 8.230 nan 0.000 0.420 210 R N 0.911 121.362 120.500 -0.083 0.000 2.094 210 R HA -0.108 4.231 4.340 -0.003 0.000 0.239 210 R C 0.857 177.143 176.300 -0.022 0.000 1.137 210 R CA 1.162 57.246 56.100 -0.025 0.000 0.943 210 R CB -0.548 29.746 30.300 -0.010 0.000 0.850 210 R HN 0.662 nan 8.270 nan 0.000 0.433 211 S N -1.702 113.977 115.700 -0.036 0.000 2.607 211 S HA 0.640 5.108 4.470 -0.003 0.000 0.273 211 S C -0.861 173.676 174.600 -0.106 0.000 1.148 211 S CA -0.995 57.158 58.200 -0.079 0.000 0.833 211 S CB 2.757 65.973 63.200 0.026 0.000 1.130 211 S HN -0.117 nan 8.310 nan 0.000 0.470 212 V N 1.930 121.684 119.914 -0.266 0.000 2.653 212 V HA 0.454 4.572 4.120 -0.003 0.000 0.298 212 V C -1.962 173.963 176.094 -0.282 0.000 1.097 212 V CA -0.516 61.696 62.300 -0.148 0.000 0.908 212 V CB 1.117 32.875 31.823 -0.108 0.000 1.024 212 V HN 0.926 nan 8.190 nan 0.000 0.435 213 Y N 2.930 123.285 120.300 0.092 0.000 2.509 213 Y HA 0.809 5.357 4.550 -0.002 0.000 0.341 213 Y C 0.028 175.995 175.900 0.111 0.000 1.038 213 Y CA -1.155 57.005 58.100 0.099 0.000 1.089 213 Y CB 2.196 40.723 38.460 0.111 0.000 1.241 213 Y HN 0.350 nan 8.280 nan 0.000 0.468 214 V N 1.506 121.554 119.914 0.224 0.000 2.531 214 V HA 0.657 4.775 4.120 -0.003 0.000 0.301 214 V C -0.219 175.948 176.094 0.122 0.000 1.034 214 V CA -0.484 61.895 62.300 0.131 0.000 0.865 214 V CB 1.657 33.512 31.823 0.052 0.000 0.995 214 V HN 0.936 nan 8.190 nan 0.000 0.424 215 T N 2.361 116.989 114.554 0.123 0.000 2.696 215 T HA 0.754 5.103 4.350 -0.003 0.000 0.291 215 T C -0.486 174.239 174.700 0.042 0.000 1.095 215 T CA 0.215 62.369 62.100 0.089 0.000 1.026 215 T CB 2.212 71.162 68.868 0.138 0.000 1.390 215 T HN 0.924 nan 8.240 nan 0.000 0.513 216 T N -0.423 114.146 114.554 0.026 0.000 2.924 216 T HA 0.627 4.976 4.350 -0.003 0.000 0.291 216 T C 0.406 175.122 174.700 0.027 0.000 1.045 216 T CA -0.556 61.541 62.100 -0.005 0.000 1.015 216 T CB 0.972 69.812 68.868 -0.048 0.000 1.103 216 T HN 0.675 nan 8.240 nan 0.000 0.496 220 P HA 0.402 nan 4.420 nan 0.000 0.289 220 P C 0.028 177.326 177.300 -0.003 0.000 1.299 220 P CA -0.107 63.001 63.100 0.013 0.000 0.766 220 P CB 1.232 32.803 31.700 -0.215 0.000 1.226 221 S N -1.244 114.460 115.700 0.005 0.000 2.565 221 S HA 0.452 4.920 4.470 -0.003 0.000 0.290 221 S C -0.464 174.176 174.600 0.067 0.000 1.150 221 S CA -0.683 57.545 58.200 0.046 0.000 1.058 221 S CB 0.811 64.021 63.200 0.017 0.000 1.032 221 S HN 0.207 nan 8.310 nan 0.000 0.510 222 V N 3.853 123.808 119.914 0.068 0.000 2.326 222 V HA 0.437 4.555 4.120 -0.003 0.000 0.281 222 V C 0.460 176.604 176.094 0.084 0.000 1.015 222 V CA -0.769 61.499 62.300 -0.055 0.000 0.823 222 V CB 1.056 32.680 31.823 -0.332 0.000 1.009 222 V HN 0.991 nan 8.190 nan 0.000 0.436 223 R N 5.157 125.759 120.500 0.170 0.000 2.537 223 R HA 0.500 4.839 4.340 -0.003 0.000 0.280 223 R C -0.403 175.920 176.300 0.037 0.000 1.058 223 R CA 0.113 56.172 56.100 -0.069 0.000 1.057 223 R CB 0.507 30.738 30.300 -0.114 0.000 0.973 223 R HN 0.801 nan 8.270 nan 0.000 0.438 224 I N -0.232 120.297 120.570 -0.069 0.000 3.264 224 I HA 0.464 4.632 4.170 -0.003 0.000 0.315 224 I C -1.184 174.916 176.117 -0.027 0.000 1.154 224 I CA -1.406 59.908 61.300 0.024 0.000 0.962 224 I CB 2.015 40.036 38.000 0.035 0.000 1.265 224 I HN 0.444 nan 8.210 nan 0.000 0.463 225 N N 3.124 121.831 118.700 0.011 0.000 2.426 225 N HA 0.431 5.169 4.740 -0.003 0.000 0.257 225 N C -1.819 173.679 175.510 -0.019 0.000 1.002 225 N CA -2.621 50.435 53.050 0.010 0.000 0.942 225 N CB 1.250 39.761 38.487 0.040 0.000 1.112 225 N HN 0.416 nan 8.380 nan 0.000 0.499 226 P HA -0.107 nan 4.420 nan 0.000 0.223 226 P C -0.418 176.631 177.300 -0.418 0.000 1.144 226 P CA 1.281 64.230 63.100 -0.252 0.000 0.783 226 P CB 0.054 31.557 31.700 -0.328 0.000 0.771 227 H N -0.855 118.216 119.070 0.001 0.000 2.472 227 H HA 0.250 4.805 4.556 -0.003 0.000 0.287 227 H C 0.893 176.228 175.328 0.011 0.000 1.112 227 H CA -0.289 55.762 56.048 0.006 0.000 1.021 227 H CB -0.017 29.748 29.762 0.005 0.000 1.635 227 H HN 0.160 nan 8.280 nan 0.000 0.559 228 S N 0.000 115.739 115.700 0.065 0.000 2.498 228 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 228 S CA 0.000 58.235 58.200 0.059 0.000 1.107 228 S CB 0.000 63.231 63.200 0.052 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517