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 2pc6_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRHIISLLX ENEAGALSRV AGLFSARGYN IESLSVAPTE DPTLSRXTLV DATA SEQUENCE TNGPDEIVEQ ITKQLNKLIE VVKLIDLSSE GYVERELXLV KVRAVGKDRE DATA SEQUENCE EXKRLADIFR GNIIDVTNEL YTIELTGTRS KLDGFLQAVD CNLILEIART DATA SEQUENCE GVSGLSRGER VLKL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.372 175.328 0.073 0.000 0.993 0 H CA 0.000 56.087 56.048 0.066 0.000 1.023 0 H CB 0.000 29.792 29.762 0.051 0.000 1.292 3 H N 3.632 122.690 119.070 -0.020 0.000 2.469 3 H HA 0.449 5.010 4.556 0.009 0.000 0.342 3 H C -0.158 175.129 175.328 -0.068 0.000 1.115 3 H CA -0.726 55.294 56.048 -0.047 0.000 1.204 3 H CB 2.430 32.171 29.762 -0.035 0.000 1.492 3 H HN 0.346 nan 8.280 nan 0.000 0.499 4 I N 4.593 125.136 120.570 -0.046 0.000 2.337 4 I HA 0.143 4.322 4.170 0.014 0.000 0.285 4 I C -0.147 175.930 176.117 -0.067 0.000 1.041 4 I CA -0.431 60.812 61.300 -0.096 0.000 1.199 4 I CB 0.537 38.390 38.000 -0.245 0.000 1.370 4 I HN 0.267 nan 8.210 nan 0.000 0.470 5 I N 5.002 125.565 120.570 -0.011 0.000 2.395 5 I HA 0.166 4.344 4.170 0.014 0.000 0.289 5 I C 0.512 176.622 176.117 -0.013 0.000 1.023 5 I CA 0.548 61.849 61.300 0.001 0.000 1.350 5 I CB 1.373 39.399 38.000 0.044 0.000 1.409 5 I HN 0.436 nan 8.210 nan 0.000 0.507 6 S N 6.616 122.307 115.700 -0.015 0.000 2.473 6 S HA 0.866 5.344 4.470 0.014 0.000 0.307 6 S C -0.887 173.714 174.600 0.002 0.000 1.094 6 S CA -0.584 57.609 58.200 -0.011 0.000 1.070 6 S CB 0.640 63.830 63.200 -0.018 0.000 1.019 6 S HN 0.399 nan 8.310 nan 0.000 0.480 7 L N 2.389 123.616 121.223 0.006 0.000 2.465 7 L HA 0.734 5.082 4.340 0.014 0.000 0.257 7 L C -1.092 175.785 176.870 0.010 0.000 0.988 7 L CA -0.868 53.979 54.840 0.012 0.000 0.827 7 L CB 0.894 42.966 42.059 0.022 0.000 1.397 7 L HN 0.459 nan 8.230 nan 0.000 0.410 11 N N 3.256 121.960 118.700 0.007 0.000 2.892 11 N HA -0.029 4.720 4.740 0.014 0.000 0.300 11 N C -0.579 174.934 175.510 0.005 0.000 1.211 11 N CA 0.412 53.466 53.050 0.006 0.000 1.158 11 N CB 0.104 38.594 38.487 0.004 0.000 1.455 11 N HN 0.480 nan 8.380 nan 0.000 0.524 12 E N -0.622 119.582 120.200 0.007 0.000 2.433 12 E HA 0.648 5.006 4.350 0.014 0.000 0.273 12 E C -1.207 175.397 176.600 0.007 0.000 0.950 12 E CA -1.420 54.983 56.400 0.007 0.000 0.796 12 E CB 0.736 30.440 29.700 0.007 0.000 1.330 12 E HN 0.129 nan 8.360 nan 0.000 0.455 13 A N 0.496 123.320 122.820 0.007 0.000 2.451 13 A HA 0.505 4.834 4.320 0.014 0.000 0.266 13 A C 1.143 178.732 177.584 0.009 0.000 1.119 13 A CA 0.712 52.753 52.037 0.007 0.000 0.786 13 A CB -0.829 18.175 19.000 0.006 0.000 1.061 13 A HN 1.290 nan 8.150 nan 0.000 0.503 14 G N 1.540 110.346 108.800 0.010 0.000 2.279 14 G HA2 -0.058 3.910 3.960 0.014 0.000 0.223 14 G HA3 -0.058 3.910 3.960 0.014 0.000 0.223 14 G C 1.470 176.381 174.900 0.018 0.000 1.015 14 G CA 1.003 46.111 45.100 0.013 0.000 0.621 14 G HN 1.950 nan 8.290 nan 0.000 0.506 15 A N 0.278 123.108 122.820 0.017 0.000 1.909 15 A HA -0.009 4.319 4.320 0.014 0.000 0.221 15 A C 2.441 180.041 177.584 0.026 0.000 1.223 15 A CA 3.017 55.066 52.037 0.020 0.000 0.658 15 A CB -0.473 18.537 19.000 0.016 0.000 0.831 15 A HN 1.552 nan 8.150 nan 0.000 0.462 16 L N 0.253 121.488 121.223 0.021 0.000 2.131 16 L HA -0.029 4.319 4.340 0.014 0.000 0.206 16 L C 2.645 179.531 176.870 0.028 0.000 1.087 16 L CA 2.588 57.440 54.840 0.021 0.000 0.767 16 L CB -0.567 41.496 42.059 0.007 0.000 0.917 16 L HN 0.504 nan 8.230 nan 0.000 0.441 17 S N -0.647 115.068 115.700 0.024 0.000 2.399 17 S HA -0.204 4.274 4.470 0.014 0.000 0.231 17 S C 2.144 176.770 174.600 0.043 0.000 1.022 17 S CA 1.040 59.257 58.200 0.028 0.000 0.983 17 S CB -0.599 62.614 63.200 0.021 0.000 0.803 17 S HN 0.556 nan 8.310 nan 0.000 0.480 18 R N 0.298 120.825 120.500 0.044 0.000 2.090 18 R HA 0.101 4.450 4.340 0.014 0.000 0.228 18 R C 2.308 178.660 176.300 0.086 0.000 1.110 18 R CA 1.238 57.370 56.100 0.053 0.000 0.973 18 R CB -0.583 29.741 30.300 0.040 0.000 0.869 18 R HN 0.349 nan 8.270 nan 0.000 0.440 19 V N 0.826 120.798 119.914 0.097 0.000 2.427 19 V HA -0.205 3.923 4.120 0.014 0.000 0.248 19 V C 2.307 178.550 176.094 0.248 0.000 1.051 19 V CA 1.989 64.386 62.300 0.162 0.000 1.048 19 V CB -0.447 31.453 31.823 0.129 0.000 0.666 19 V HN 0.394 nan 8.190 nan 0.000 0.456 20 A N 0.192 123.099 122.820 0.144 0.000 1.968 20 A HA 0.040 4.368 4.320 0.014 0.000 0.217 20 A C 2.362 180.053 177.584 0.178 0.000 1.169 20 A CA 1.503 53.619 52.037 0.133 0.000 0.638 20 A CB -0.905 18.118 19.000 0.037 0.000 0.812 20 A HN 0.509 nan 8.150 nan 0.000 0.446 21 G N 0.025 108.903 108.800 0.130 0.000 2.402 21 G HA2 -0.185 3.784 3.960 0.014 0.000 0.216 21 G HA3 -0.185 3.784 3.960 0.014 0.000 0.216 21 G C 1.566 176.535 174.900 0.114 0.000 1.162 21 G CA 0.958 46.117 45.100 0.099 0.000 0.777 21 G HN 0.493 nan 8.290 nan 0.000 0.539 22 L N -0.816 120.489 121.223 0.137 0.000 2.013 22 L HA -0.091 4.257 4.340 0.014 0.000 0.212 22 L C 2.688 179.624 176.870 0.110 0.000 1.073 22 L CA 1.687 56.582 54.840 0.093 0.000 0.753 22 L CB -0.279 41.818 42.059 0.064 0.000 0.890 22 L HN 0.216 nan 8.230 nan 0.000 0.432 23 F N -0.296 119.742 119.950 0.147 0.000 2.069 23 F HA -0.283 4.251 4.527 0.012 0.000 0.298 23 F C 3.080 178.903 175.800 0.039 0.000 1.113 23 F CA 1.906 60.035 58.000 0.215 0.000 1.214 23 F CB -1.088 38.008 39.000 0.162 0.000 0.978 23 F HN 0.201 nan 8.300 nan 0.000 0.474 24 S N 0.028 115.857 115.700 0.215 0.000 2.359 24 S HA -0.251 4.227 4.470 0.014 0.000 0.224 24 S C 2.319 176.909 174.600 -0.016 0.000 1.035 24 S CA 1.339 59.587 58.200 0.081 0.000 1.018 24 S CB -0.748 62.494 63.200 0.069 0.000 0.876 24 S HN 0.320 nan 8.310 nan 0.000 0.448 25 A N 0.992 123.795 122.820 -0.028 0.000 1.986 25 A HA -0.083 4.245 4.320 0.014 0.000 0.220 25 A C 2.271 179.759 177.584 -0.160 0.000 1.171 25 A CA 1.613 53.606 52.037 -0.073 0.000 0.640 25 A CB -0.432 18.534 19.000 -0.056 0.000 0.811 25 A HN 0.626 nan 8.150 nan 0.000 0.451 26 R N -2.494 117.818 120.500 -0.313 0.000 2.508 26 R HA 0.262 4.610 4.340 0.014 0.000 0.300 26 R C 0.966 176.907 176.300 -0.599 0.000 0.970 26 R CA 0.534 56.306 56.100 -0.547 0.000 1.102 26 R CB 0.372 30.139 30.300 -0.889 0.000 1.246 26 R HN 0.703 nan 8.270 nan 0.000 0.539 27 G N 1.109 109.715 108.800 -0.324 0.000 2.143 27 G HA2 -0.296 3.672 3.960 0.014 0.000 0.248 27 G HA3 -0.296 3.672 3.960 0.014 0.000 0.248 27 G C -0.245 174.638 174.900 -0.028 0.000 0.991 27 G CA -0.020 45.000 45.100 -0.133 0.000 0.689 27 G HN 0.202 nan 8.290 nan 0.000 0.522 28 Y N 0.851 121.205 120.300 0.091 0.000 2.597 28 Y HA 0.271 4.830 4.550 0.015 0.000 0.336 28 Y C 1.097 177.144 175.900 0.246 0.000 1.216 28 Y CA -1.053 57.141 58.100 0.155 0.000 1.463 28 Y CB 0.389 38.923 38.460 0.123 0.000 1.303 28 Y HN 0.330 nan 8.280 nan 0.000 0.576 29 N N 3.456 122.381 118.700 0.375 0.000 2.514 29 N HA 0.181 4.930 4.740 0.014 0.000 0.277 29 N C -1.220 174.394 175.510 0.172 0.000 1.126 29 N CA -0.045 53.133 53.050 0.214 0.000 0.978 29 N CB 0.492 39.062 38.487 0.140 0.000 1.106 29 N HN 0.663 nan 8.380 nan 0.000 0.461 30 I N 2.648 123.231 120.570 0.021 0.000 2.382 30 I HA 0.110 4.288 4.170 0.014 0.000 0.285 30 I C 1.339 177.418 176.117 -0.065 0.000 1.007 30 I CA -0.476 60.742 61.300 -0.136 0.000 1.142 30 I CB 1.774 39.593 38.000 -0.301 0.000 1.289 30 I HN 0.679 nan 8.210 nan 0.000 0.453 31 E N 3.889 124.064 120.200 -0.043 0.000 2.051 31 E HA -0.068 4.290 4.350 0.014 0.000 0.189 31 E C 0.402 176.980 176.600 -0.037 0.000 0.979 31 E CA 0.732 57.120 56.400 -0.020 0.000 0.803 31 E CB 0.490 30.190 29.700 0.000 0.000 0.761 31 E HN 0.683 nan 8.360 nan 0.000 0.451 32 S N -0.885 114.781 115.700 -0.056 0.000 2.565 32 S HA 0.546 5.025 4.470 0.014 0.000 0.269 32 S C -1.269 173.284 174.600 -0.079 0.000 1.153 32 S CA -1.057 57.110 58.200 -0.055 0.000 0.835 32 S CB 1.811 64.992 63.200 -0.031 0.000 1.122 32 S HN 0.135 nan 8.310 nan 0.000 0.462 33 L N 1.231 122.411 121.223 -0.071 0.000 2.543 33 L HA 0.748 5.096 4.340 0.014 0.000 0.265 33 L C -1.238 175.601 176.870 -0.051 0.000 0.945 33 L CA 0.003 54.795 54.840 -0.079 0.000 0.869 33 L CB 2.073 44.065 42.059 -0.111 0.000 1.294 33 L HN 0.838 nan 8.230 nan 0.000 0.405 34 S N 2.925 118.601 115.700 -0.041 0.000 2.482 34 S HA 0.832 5.310 4.470 0.014 0.000 0.303 34 S C -1.340 173.246 174.600 -0.023 0.000 1.091 34 S CA -0.451 57.732 58.200 -0.027 0.000 1.057 34 S CB 1.978 65.167 63.200 -0.019 0.000 1.031 34 S HN 0.510 nan 8.310 nan 0.000 0.485 35 V N 2.730 122.633 119.914 -0.018 0.000 2.932 35 V HA 0.970 5.098 4.120 0.014 0.000 0.307 35 V C -1.172 174.917 176.094 -0.008 0.000 1.147 35 V CA -0.080 62.213 62.300 -0.012 0.000 0.951 35 V CB 1.665 33.480 31.823 -0.012 0.000 1.031 35 V HN 1.149 nan 8.190 nan 0.000 0.426 36 A N 6.200 129.018 122.820 -0.005 0.000 2.586 36 A HA 0.935 5.263 4.320 0.014 0.000 0.291 36 A C -3.337 174.246 177.584 -0.001 0.000 1.062 36 A CA -1.142 50.893 52.037 -0.003 0.000 0.666 36 A CB 1.828 20.826 19.000 -0.004 0.000 1.281 36 A HN 0.639 nan 8.150 nan 0.000 0.421 37 P HA 0.341 nan 4.420 nan 0.000 0.272 37 P C 0.378 177.679 177.300 0.002 0.000 1.223 37 P CA 0.221 63.322 63.100 0.001 0.000 0.784 37 P CB 0.637 32.338 31.700 0.001 0.000 0.923 38 T N -2.080 112.476 114.554 0.003 0.000 2.852 38 T HA 0.266 4.624 4.350 0.014 0.000 0.281 38 T C 0.718 175.420 174.700 0.003 0.000 0.993 38 T CA -0.398 61.703 62.100 0.003 0.000 0.933 38 T CB 0.412 69.283 68.868 0.004 0.000 1.187 38 T HN 0.188 nan 8.240 nan 0.000 0.559 39 E N 0.531 120.732 120.200 0.003 0.000 2.321 39 E HA 0.130 4.488 4.350 0.014 0.000 0.189 39 E C -0.655 175.947 176.600 0.003 0.000 1.125 39 E CA -0.082 56.320 56.400 0.003 0.000 1.005 39 E CB -0.444 29.258 29.700 0.003 0.000 1.140 39 E HN 0.608 nan 8.360 nan 0.000 0.457 40 D N -0.783 119.619 120.400 0.003 0.000 2.542 40 D HA 0.193 4.841 4.640 0.014 0.000 0.252 40 D C -2.245 174.057 176.300 0.003 0.000 1.222 40 D CA -2.411 51.590 54.000 0.003 0.000 0.895 40 D CB 1.811 42.613 40.800 0.003 0.000 1.207 40 D HN -0.156 nan 8.370 nan 0.000 0.558 41 P HA 0.002 nan 4.420 nan 0.000 0.237 41 P C 1.148 178.450 177.300 0.003 0.000 1.178 41 P CA 0.706 63.808 63.100 0.002 0.000 0.766 41 P CB 0.037 31.738 31.700 0.002 0.000 0.876 42 T N -3.519 111.037 114.554 0.003 0.000 3.055 42 T HA 0.081 4.439 4.350 0.014 0.000 0.265 42 T C 0.579 175.282 174.700 0.004 0.000 1.111 42 T CA 0.463 62.565 62.100 0.004 0.000 1.118 42 T CB -0.515 68.356 68.868 0.004 0.000 0.909 42 T HN -0.019 nan 8.240 nan 0.000 0.501 43 L N 1.413 122.639 121.223 0.004 0.000 2.362 43 L HA 0.591 4.939 4.340 0.014 0.000 0.275 43 L C -0.420 176.452 176.870 0.005 0.000 0.998 43 L CA -0.809 54.034 54.840 0.005 0.000 0.820 43 L CB 2.328 44.390 42.059 0.005 0.000 1.270 43 L HN 0.014 nan 8.230 nan 0.000 0.415 44 S N 1.386 117.089 115.700 0.005 0.000 2.638 44 S HA 0.720 5.198 4.470 0.014 0.000 0.298 44 S C -0.468 174.135 174.600 0.004 0.000 1.111 44 S CA -0.655 57.547 58.200 0.004 0.000 1.027 44 S CB 2.350 65.552 63.200 0.003 0.000 1.064 44 S HN 0.528 nan 8.310 nan 0.000 0.525 48 L N 3.576 124.774 121.223 -0.042 0.000 2.365 48 L HA 0.901 5.249 4.340 0.014 0.000 0.273 48 L C -1.122 175.721 176.870 -0.045 0.000 1.000 48 L CA -0.847 53.951 54.840 -0.069 0.000 0.819 48 L CB 1.380 43.387 42.059 -0.086 0.000 1.284 48 L HN 0.490 nan 8.230 nan 0.000 0.418 49 V N 3.545 123.428 119.914 -0.053 0.000 2.417 49 V HA 0.556 4.684 4.120 0.014 0.000 0.291 49 V C 0.035 176.127 176.094 -0.002 0.000 1.024 49 V CA -0.295 61.995 62.300 -0.016 0.000 0.861 49 V CB 1.671 33.486 31.823 -0.014 0.000 0.985 49 V HN 0.845 nan 8.190 nan 0.000 0.436 50 T N 3.708 118.296 114.554 0.058 0.000 2.906 50 T HA 0.491 4.849 4.350 0.014 0.000 0.295 50 T C -0.968 173.801 174.700 0.116 0.000 1.075 50 T CA -0.704 61.453 62.100 0.095 0.000 1.005 50 T CB 1.418 70.389 68.868 0.172 0.000 1.136 50 T HN 0.633 nan 8.240 nan 0.000 0.498 51 N N 1.683 120.448 118.700 0.108 0.000 2.483 51 N HA 0.653 5.401 4.740 0.014 0.000 0.267 51 N C -0.336 175.232 175.510 0.097 0.000 0.998 51 N CA -0.351 52.764 53.050 0.108 0.000 0.918 51 N CB 1.761 40.296 38.487 0.081 0.000 1.215 51 N HN 0.971 nan 8.380 nan 0.000 0.500 52 G N 1.607 110.468 108.800 0.102 0.000 2.506 52 G HA2 0.397 4.366 3.960 0.014 0.000 0.292 52 G HA3 0.397 4.366 3.960 0.014 0.000 0.292 52 G C -3.197 171.736 174.900 0.054 0.000 1.425 52 G CA -0.695 44.439 45.100 0.057 0.000 0.788 52 G HN 0.191 nan 8.290 nan 0.000 0.490 53 P HA 0.208 nan 4.420 nan 0.000 0.272 53 P C 0.082 177.365 177.300 -0.027 0.000 1.223 53 P CA -0.173 62.943 63.100 0.026 0.000 0.784 53 P CB 1.244 32.956 31.700 0.019 0.000 0.923 54 D N 1.707 122.105 120.400 -0.004 0.000 2.149 54 D HA -0.211 4.438 4.640 0.014 0.000 0.194 54 D C 2.061 178.298 176.300 -0.104 0.000 1.001 54 D CA 2.305 56.270 54.000 -0.059 0.000 0.849 54 D CB -0.273 40.534 40.800 0.013 0.000 0.939 54 D HN 0.659 nan 8.370 nan 0.000 0.449 55 E N 0.250 120.414 120.200 -0.061 0.000 2.268 55 E HA -0.104 4.254 4.350 0.014 0.000 0.195 55 E C 2.246 178.794 176.600 -0.086 0.000 0.995 55 E CA 0.855 57.220 56.400 -0.059 0.000 0.836 55 E CB -0.779 28.904 29.700 -0.028 0.000 0.763 55 E HN 0.228 nan 8.360 nan 0.000 0.491 56 I N 0.009 120.518 120.570 -0.101 0.000 2.277 56 I HA -0.135 4.044 4.170 0.014 0.000 0.243 56 I C 2.671 178.623 176.117 -0.275 0.000 1.094 56 I CA 0.968 62.183 61.300 -0.142 0.000 1.393 56 I CB -0.413 37.547 38.000 -0.067 0.000 1.078 56 I HN 0.494 nan 8.210 nan 0.000 0.417 57 V N 0.823 120.560 119.914 -0.295 0.000 2.287 57 V HA -0.310 3.818 4.120 0.014 0.000 0.248 57 V C 3.092 179.014 176.094 -0.286 0.000 1.053 57 V CA 2.703 64.783 62.300 -0.366 0.000 1.027 57 V CB -1.405 30.049 31.823 -0.615 0.000 0.646 57 V HN 0.714 nan 8.190 nan 0.000 0.447 58 E N -0.562 119.508 120.200 -0.217 0.000 2.171 58 E HA -0.375 3.984 4.350 0.014 0.000 0.197 58 E C 1.968 178.477 176.600 -0.150 0.000 0.997 58 E CA 1.911 58.222 56.400 -0.148 0.000 0.810 58 E CB -0.650 28.992 29.700 -0.097 0.000 0.738 58 E HN 0.683 nan 8.360 nan 0.000 0.467 59 Q N -0.426 119.267 119.800 -0.178 0.000 2.137 59 Q HA 0.116 4.464 4.340 0.014 0.000 0.198 59 Q C 2.074 177.925 176.000 -0.248 0.000 0.960 59 Q CA 1.188 56.893 55.803 -0.164 0.000 0.847 59 Q CB -0.204 28.468 28.738 -0.110 0.000 0.915 59 Q HN 0.686 nan 8.270 nan 0.000 0.448 60 I N -0.431 119.880 120.570 -0.432 0.000 2.226 60 I HA -0.277 3.902 4.170 0.014 0.000 0.245 60 I C 1.974 177.904 176.117 -0.312 0.000 1.100 60 I CA 1.518 62.479 61.300 -0.564 0.000 1.374 60 I CB -0.482 37.051 38.000 -0.777 0.000 1.057 60 I HN 0.193 nan 8.210 nan 0.000 0.413 61 T N 0.703 115.124 114.554 -0.222 0.000 2.777 61 T HA -0.183 4.176 4.350 0.014 0.000 0.266 61 T C 2.334 176.975 174.700 -0.097 0.000 1.040 61 T CA 2.070 64.094 62.100 -0.127 0.000 1.141 61 T CB -0.279 68.526 68.868 -0.106 0.000 0.868 61 T HN 0.483 nan 8.240 nan 0.000 0.444 62 K N 1.357 121.695 120.400 -0.103 0.000 2.002 62 K HA -0.135 4.193 4.320 0.014 0.000 0.209 62 K C 2.105 178.665 176.600 -0.066 0.000 1.048 62 K CA 1.892 58.137 56.287 -0.071 0.000 0.930 62 K CB -1.207 31.255 32.500 -0.063 0.000 0.714 62 K HN 0.544 nan 8.250 nan 0.000 0.438 63 Q N -0.268 119.480 119.800 -0.087 0.000 2.135 63 Q HA 0.006 4.355 4.340 0.014 0.000 0.204 63 Q C 2.360 178.326 176.000 -0.058 0.000 0.981 63 Q CA 1.457 57.220 55.803 -0.067 0.000 0.856 63 Q CB -0.287 28.410 28.738 -0.070 0.000 0.902 63 Q HN 0.533 nan 8.270 nan 0.000 0.425 64 L N 0.211 121.389 121.223 -0.075 0.000 2.056 64 L HA -0.209 4.139 4.340 0.014 0.000 0.207 64 L C 1.808 178.671 176.870 -0.011 0.000 1.078 64 L CA 1.202 56.024 54.840 -0.030 0.000 0.749 64 L CB -0.294 41.758 42.059 -0.012 0.000 0.901 64 L HN 0.280 nan 8.230 nan 0.000 0.433 65 N N -1.086 117.602 118.700 -0.020 0.000 2.289 65 N HA -0.183 4.566 4.740 0.014 0.000 0.184 65 N C 1.884 177.389 175.510 -0.008 0.000 1.016 65 N CA 0.880 53.923 53.050 -0.012 0.000 0.872 65 N CB 0.094 38.571 38.487 -0.016 0.000 0.973 65 N HN 0.025 nan 8.380 nan 0.000 0.433 66 K N 0.391 120.784 120.400 -0.012 0.000 2.147 66 K HA 0.029 4.358 4.320 0.014 0.000 0.205 66 K C 0.650 177.250 176.600 -0.001 0.000 1.049 66 K CA 0.379 56.661 56.287 -0.008 0.000 0.936 66 K CB -0.600 31.893 32.500 -0.011 0.000 0.722 66 K HN 0.267 nan 8.250 nan 0.000 0.446 67 L N 1.511 122.735 121.223 0.003 0.000 2.540 67 L HA -0.016 4.333 4.340 0.014 0.000 0.276 67 L C 2.018 178.893 176.870 0.009 0.000 1.212 67 L CA -0.158 54.688 54.840 0.010 0.000 0.893 67 L CB 0.458 42.529 42.059 0.020 0.000 1.138 67 L HN 0.212 nan 8.230 nan 0.000 0.491 68 I N -1.164 119.411 120.570 0.009 0.000 2.614 68 I HA -0.099 4.079 4.170 0.014 0.000 0.258 68 I C 1.810 177.933 176.117 0.010 0.000 1.189 68 I CA 1.072 62.377 61.300 0.008 0.000 1.462 68 I CB -1.159 36.845 38.000 0.006 0.000 1.092 68 I HN 0.795 nan 8.210 nan 0.000 0.442 69 E N 1.283 121.492 120.200 0.014 0.000 2.150 69 E HA 0.082 4.441 4.350 0.014 0.000 0.193 69 E C 1.050 177.660 176.600 0.016 0.000 0.985 69 E CA 0.676 57.085 56.400 0.015 0.000 0.814 69 E CB -0.446 29.265 29.700 0.020 0.000 0.752 69 E HN 0.593 nan 8.360 nan 0.000 0.466 70 V N 1.589 121.514 119.914 0.018 0.000 2.427 70 V HA 0.003 4.131 4.120 0.014 0.000 0.268 70 V C 0.986 177.087 176.094 0.012 0.000 1.046 70 V CA -0.005 62.306 62.300 0.018 0.000 0.970 70 V CB 1.375 33.211 31.823 0.022 0.000 1.001 70 V HN 0.009 nan 8.190 nan 0.000 0.476 71 V N 4.020 123.941 119.914 0.011 0.000 2.690 71 V HA 0.129 4.258 4.120 0.014 0.000 0.240 71 V C 0.872 176.969 176.094 0.006 0.000 1.078 71 V CA 0.812 63.117 62.300 0.008 0.000 1.102 71 V CB 0.490 32.318 31.823 0.007 0.000 0.800 71 V HN 0.667 nan 8.190 nan 0.000 0.479 72 K N -0.556 119.848 120.400 0.007 0.000 2.480 72 K HA 0.836 5.164 4.320 0.014 0.000 0.258 72 K C -1.420 175.184 176.600 0.007 0.000 0.990 72 K CA -0.504 55.786 56.287 0.006 0.000 0.857 72 K CB 2.522 35.025 32.500 0.006 0.000 1.384 72 K HN 0.254 nan 8.250 nan 0.000 0.446 73 L N 0.501 121.727 121.223 0.005 0.000 2.666 73 L HA 0.712 5.060 4.340 0.014 0.000 0.259 73 L C -1.540 175.331 176.870 0.002 0.000 0.919 73 L CA -0.536 54.306 54.840 0.004 0.000 0.927 73 L CB 1.746 43.807 42.059 0.004 0.000 1.423 73 L HN 0.680 nan 8.230 nan 0.000 0.426 74 I N 2.863 123.433 120.570 0.001 0.000 2.769 74 I HA 0.451 4.630 4.170 0.014 0.000 0.298 74 I C -1.034 175.080 176.117 -0.006 0.000 1.128 74 I CA -0.529 60.770 61.300 -0.001 0.000 1.031 74 I CB 2.083 40.084 38.000 0.002 0.000 1.235 74 I HN 0.821 nan 8.210 nan 0.000 0.423 75 D N 5.106 125.506 120.400 0.000 0.000 2.359 75 D HA 0.057 4.705 4.640 0.014 0.000 0.250 75 D C 1.030 177.311 176.300 -0.031 0.000 1.264 75 D CA -0.129 53.875 54.000 0.006 0.000 0.911 75 D CB 1.093 41.926 40.800 0.055 0.000 1.056 75 D HN 0.621 nan 8.370 nan 0.000 0.499 76 L N 3.804 124.974 121.223 -0.088 0.000 2.187 76 L HA -0.192 4.156 4.340 0.014 0.000 0.213 76 L C 2.184 178.903 176.870 -0.252 0.000 1.100 76 L CA 1.507 56.254 54.840 -0.156 0.000 0.765 76 L CB -0.222 41.694 42.059 -0.238 0.000 0.904 76 L HN 0.302 nan 8.230 nan 0.000 0.437 77 S N -1.354 114.178 115.700 -0.279 0.000 2.481 77 S HA -0.070 4.408 4.470 0.014 0.000 0.231 77 S C 1.712 176.301 174.600 -0.018 0.000 0.996 77 S CA 0.930 58.974 58.200 -0.261 0.000 0.942 77 S CB -0.314 62.737 63.200 -0.248 0.000 0.768 77 S HN 0.687 nan 8.310 nan 0.000 0.520 78 S N 0.227 115.931 115.700 0.006 0.000 2.650 78 S HA 0.293 4.772 4.470 0.014 0.000 0.219 78 S C 0.190 174.828 174.600 0.064 0.000 0.960 78 S CA -0.102 58.124 58.200 0.042 0.000 0.925 78 S CB 0.145 63.371 63.200 0.042 0.000 0.775 78 S HN 0.308 nan 8.310 nan 0.000 0.525 79 E N 0.211 120.473 120.200 0.104 0.000 2.460 79 E HA 0.623 4.981 4.350 0.014 0.000 0.277 79 E C -0.125 176.588 176.600 0.188 0.000 1.010 79 E CA -0.423 56.043 56.400 0.110 0.000 0.838 79 E CB 0.961 30.708 29.700 0.078 0.000 1.448 79 E HN 0.168 nan 8.360 nan 0.000 0.462 80 G N 0.338 109.206 108.800 0.113 0.000 2.432 80 G HA2 0.403 4.371 3.960 0.014 0.000 0.239 80 G HA3 0.403 4.371 3.960 0.014 0.000 0.239 80 G C -0.981 174.011 174.900 0.153 0.000 1.291 80 G CA 0.742 45.881 45.100 0.066 0.000 0.863 80 G HN 0.439 nan 8.290 nan 0.000 0.560 81 Y N -0.978 119.321 120.300 -0.002 0.000 2.689 81 Y HA 0.674 5.229 4.550 0.009 0.000 0.333 81 Y C -0.766 175.133 175.900 -0.002 0.000 1.208 81 Y CA -1.752 56.348 58.100 -0.001 0.000 1.055 81 Y CB 1.201 39.661 38.460 -0.001 0.000 1.304 81 Y HN 0.807 nan 8.280 nan 0.000 0.455 82 V N -0.229 119.760 119.914 0.125 0.000 2.735 82 V HA 0.936 5.064 4.120 0.014 0.000 0.310 82 V C -1.165 175.046 176.094 0.194 0.000 1.061 82 V CA -0.794 61.532 62.300 0.042 0.000 0.913 82 V CB 1.278 33.109 31.823 0.014 0.000 1.005 82 V HN 1.032 nan 8.190 nan 0.000 0.428 83 E N 3.125 123.420 120.200 0.158 0.000 2.317 83 E HA 0.859 5.218 4.350 0.014 0.000 0.270 83 E C -1.112 175.537 176.600 0.081 0.000 0.885 83 E CA -0.926 55.568 56.400 0.157 0.000 0.760 83 E CB 2.391 32.227 29.700 0.227 0.000 1.227 83 E HN 0.581 nan 8.360 nan 0.000 0.434 84 R N 1.195 121.731 120.500 0.058 0.000 2.698 84 R HA 0.543 4.892 4.340 0.014 0.000 0.275 84 R C -1.115 175.200 176.300 0.026 0.000 1.001 84 R CA -0.793 55.328 56.100 0.035 0.000 0.896 84 R CB 1.996 32.310 30.300 0.022 0.000 1.218 84 R HN 0.888 nan 8.270 nan 0.000 0.462 85 E N 1.583 121.793 120.200 0.017 0.000 2.343 85 E HA 0.508 4.867 4.350 0.014 0.000 0.270 85 E C -1.132 175.463 176.600 -0.009 0.000 0.895 85 E CA -0.706 55.697 56.400 0.005 0.000 0.767 85 E CB 2.553 32.258 29.700 0.007 0.000 1.248 85 E HN 0.399 nan 8.360 nan 0.000 0.440 89 V N 3.375 123.273 119.914 -0.026 0.000 2.378 89 V HA 0.511 4.639 4.120 0.014 0.000 0.288 89 V C 0.079 176.209 176.094 0.060 0.000 1.016 89 V CA -0.863 61.457 62.300 0.034 0.000 0.840 89 V CB 1.835 33.714 31.823 0.093 0.000 0.994 89 V HN 0.665 nan 8.190 nan 0.000 0.431 90 K N 4.913 125.347 120.400 0.056 0.000 2.234 90 K HA 0.707 5.035 4.320 0.014 0.000 0.277 90 K C -0.810 175.831 176.600 0.069 0.000 1.038 90 K CA -0.404 55.921 56.287 0.064 0.000 0.888 90 K CB 1.595 34.119 32.500 0.041 0.000 1.091 90 K HN 0.635 nan 8.250 nan 0.000 0.467 91 V N 1.277 121.244 119.914 0.088 0.000 2.735 91 V HA 0.571 4.700 4.120 0.014 0.000 0.310 91 V C -0.687 175.421 176.094 0.024 0.000 1.061 91 V CA -1.310 61.033 62.300 0.071 0.000 0.913 91 V CB 1.467 33.362 31.823 0.120 0.000 1.005 91 V HN 0.810 nan 8.190 nan 0.000 0.428 92 R N 3.110 123.607 120.500 -0.005 0.000 2.401 92 R HA 0.699 5.048 4.340 0.014 0.000 0.299 92 R C -0.147 176.109 176.300 -0.074 0.000 1.064 92 R CA 0.740 56.816 56.100 -0.041 0.000 1.000 92 R CB 0.547 30.829 30.300 -0.029 0.000 0.973 92 R HN 1.432 nan 8.270 nan 0.000 0.438 93 A N 5.033 127.761 122.820 -0.154 0.000 2.745 93 A HA 0.468 4.796 4.320 0.014 0.000 0.301 93 A C -1.324 176.132 177.584 -0.213 0.000 1.188 93 A CA -0.375 51.528 52.037 -0.223 0.000 0.746 93 A CB 0.571 19.263 19.000 -0.514 0.000 1.207 93 A HN 0.756 nan 8.150 nan 0.000 0.432 94 V N 0.679 120.523 119.914 -0.117 0.000 2.823 94 V HA 0.958 5.086 4.120 0.014 0.000 0.312 94 V C 0.695 176.758 176.094 -0.051 0.000 1.072 94 V CA 0.577 62.826 62.300 -0.085 0.000 0.937 94 V CB 1.104 32.889 31.823 -0.064 0.000 1.013 94 V HN 2.588 nan 8.190 nan 0.000 0.430 95 G N 4.411 113.188 108.800 -0.038 0.000 2.634 95 G HA2 -0.369 3.600 3.960 0.014 0.000 0.309 95 G HA3 -0.369 3.600 3.960 0.014 0.000 0.309 95 G C 0.993 175.888 174.900 -0.008 0.000 1.265 95 G CA 2.160 47.249 45.100 -0.019 0.000 0.998 95 G HN 2.303 nan 8.290 nan 0.000 0.551 96 K N -0.021 120.378 120.400 -0.001 0.000 2.360 96 K HA 0.035 4.363 4.320 0.014 0.000 0.201 96 K C 1.878 178.487 176.600 0.016 0.000 1.046 96 K CA 2.150 58.443 56.287 0.010 0.000 0.945 96 K CB -0.527 31.978 32.500 0.008 0.000 0.750 96 K HN 0.541 nan 8.250 nan 0.000 0.464 97 D N 0.892 121.294 120.400 0.004 0.000 2.312 97 D HA 0.059 4.708 4.640 0.014 0.000 0.211 97 D C 1.968 178.288 176.300 0.033 0.000 0.964 97 D CA 0.561 54.568 54.000 0.011 0.000 0.877 97 D CB -0.156 40.639 40.800 -0.009 0.000 0.924 97 D HN 0.418 nan 8.370 nan 0.000 0.515 98 R N 0.396 120.904 120.500 0.014 0.000 2.081 98 R HA -0.113 4.236 4.340 0.014 0.000 0.235 98 R C 1.977 178.386 176.300 0.181 0.000 1.131 98 R CA 1.057 57.194 56.100 0.062 0.000 0.960 98 R CB 0.055 30.358 30.300 0.005 0.000 0.856 98 R HN 0.101 nan 8.270 nan 0.000 0.436 99 E N 0.343 120.608 120.200 0.108 0.000 2.072 99 E HA -0.127 4.231 4.350 0.014 0.000 0.191 99 E C 0.639 177.300 176.600 0.101 0.000 0.985 99 E CA 0.706 57.166 56.400 0.099 0.000 0.801 99 E CB 0.048 29.785 29.700 0.062 0.000 0.750 99 E HN 0.126 nan 8.360 nan 0.000 0.452 103 R N 1.028 121.584 120.500 0.093 0.000 2.091 103 R HA 0.012 4.361 4.340 0.014 0.000 0.238 103 R C 2.025 178.409 176.300 0.140 0.000 1.136 103 R CA 1.935 58.090 56.100 0.091 0.000 0.959 103 R CB -0.409 29.935 30.300 0.074 0.000 0.856 103 R HN 0.175 nan 8.270 nan 0.000 0.437 104 L N -0.039 121.294 121.223 0.184 0.000 2.056 104 L HA -0.152 4.197 4.340 0.014 0.000 0.207 104 L C 2.717 179.871 176.870 0.474 0.000 1.078 104 L CA 1.141 56.172 54.840 0.319 0.000 0.749 104 L CB -0.607 41.560 42.059 0.180 0.000 0.901 104 L HN 0.254 nan 8.230 nan 0.000 0.433 105 A N 0.219 123.238 122.820 0.331 0.000 1.873 105 A HA -0.278 4.050 4.320 0.014 0.000 0.218 105 A C 1.929 179.617 177.584 0.173 0.000 1.193 105 A CA 2.276 54.443 52.037 0.218 0.000 0.629 105 A CB -0.680 18.351 19.000 0.051 0.000 0.826 105 A HN 0.391 nan 8.150 nan 0.000 0.447 106 D N -0.177 120.294 120.400 0.118 0.000 2.117 106 D HA -0.111 4.537 4.640 0.014 0.000 0.197 106 D C 1.857 178.207 176.300 0.082 0.000 0.987 106 D CA 1.190 55.234 54.000 0.072 0.000 0.829 106 D CB -0.401 40.423 40.800 0.040 0.000 0.961 106 D HN 0.537 nan 8.370 nan 0.000 0.460 107 I N -0.165 120.476 120.570 0.119 0.000 2.226 107 I HA -0.253 3.925 4.170 0.014 0.000 0.245 107 I C 1.576 177.654 176.117 -0.065 0.000 1.100 107 I CA 0.965 62.277 61.300 0.020 0.000 1.374 107 I CB -0.145 37.868 38.000 0.022 0.000 1.057 107 I HN -0.114 nan 8.210 nan 0.000 0.413 108 F N 1.052 121.061 119.950 0.097 0.000 2.773 108 F HA 0.159 4.694 4.527 0.013 0.000 0.304 108 F C 0.647 176.451 175.800 0.006 0.000 1.129 108 F CA -0.056 57.992 58.000 0.080 0.000 1.378 108 F CB 0.020 39.122 39.000 0.171 0.000 1.095 108 F HN -0.066 nan 8.300 nan 0.000 0.565 109 R N -0.151 120.420 120.500 0.118 0.000 3.525 109 R HA -0.172 4.176 4.340 0.014 0.000 0.276 109 R C 0.428 176.744 176.300 0.027 0.000 1.116 109 R CA 0.626 56.755 56.100 0.049 0.000 0.745 109 R CB -2.587 27.726 30.300 0.023 0.000 1.185 109 R HN 0.441 nan 8.270 nan 0.000 0.454 110 G N -0.153 108.657 108.800 0.017 0.000 2.537 110 G HA2 0.534 4.502 3.960 0.014 0.000 0.297 110 G HA3 0.534 4.502 3.960 0.014 0.000 0.297 110 G C -0.143 174.721 174.900 -0.060 0.000 1.310 110 G CA -0.564 44.498 45.100 -0.064 0.000 1.027 110 G HN 0.197 nan 8.290 nan 0.000 0.505 111 N N -0.800 117.850 118.700 -0.083 0.000 2.260 111 N HA 0.276 5.025 4.740 0.014 0.000 0.293 111 N C -0.999 174.456 175.510 -0.093 0.000 1.058 111 N CA -0.441 52.564 53.050 -0.075 0.000 0.824 111 N CB 2.713 41.166 38.487 -0.057 0.000 1.551 111 N HN 0.252 nan 8.380 nan 0.000 0.475 112 I N 2.570 123.069 120.570 -0.118 0.000 2.452 112 I HA 0.124 4.302 4.170 0.014 0.000 0.287 112 I C 1.531 177.606 176.117 -0.070 0.000 1.079 112 I CA 0.007 61.228 61.300 -0.132 0.000 1.387 112 I CB 0.427 38.258 38.000 -0.281 0.000 1.404 112 I HN 0.584 nan 8.210 nan 0.000 0.522 113 I N 0.883 121.432 120.570 -0.036 0.000 4.081 113 I HA 0.494 4.672 4.170 0.014 0.000 0.333 113 I C -0.396 175.725 176.117 0.008 0.000 1.413 113 I CA -0.020 61.270 61.300 -0.016 0.000 1.110 113 I CB 0.489 38.477 38.000 -0.020 0.000 1.082 113 I HN 0.372 nan 8.210 nan 0.000 0.402 114 D N 1.126 121.545 120.400 0.032 0.000 2.937 114 D HA 0.520 5.169 4.640 0.014 0.000 0.215 114 D C -1.528 174.836 176.300 0.106 0.000 1.274 114 D CA -0.280 53.752 54.000 0.054 0.000 0.869 114 D CB 3.236 44.064 40.800 0.047 0.000 1.675 114 D HN -0.018 nan 8.370 nan 0.000 0.538 115 V N 3.011 122.988 119.914 0.105 0.000 2.777 115 V HA 0.856 4.984 4.120 0.014 0.000 0.306 115 V C -0.908 175.242 176.094 0.095 0.000 1.112 115 V CA 0.229 62.629 62.300 0.167 0.000 0.917 115 V CB 1.660 33.621 31.823 0.230 0.000 1.018 115 V HN 0.782 nan 8.190 nan 0.000 0.426 116 T N 2.198 116.787 114.554 0.059 0.000 2.883 116 T HA 0.433 4.792 4.350 0.014 0.000 0.284 116 T C 0.743 175.428 174.700 -0.026 0.000 1.041 116 T CA -0.390 61.719 62.100 0.014 0.000 1.007 116 T CB 1.558 70.423 68.868 -0.005 0.000 1.220 116 T HN 0.529 nan 8.240 nan 0.000 0.552 117 N N 0.389 119.073 118.700 -0.027 0.000 2.334 117 N HA -0.072 4.676 4.740 0.014 0.000 0.187 117 N C 0.901 176.355 175.510 -0.093 0.000 1.016 117 N CA 1.233 54.255 53.050 -0.047 0.000 0.879 117 N CB -0.222 38.248 38.487 -0.028 0.000 0.965 117 N HN 0.692 nan 8.380 nan 0.000 0.438 118 E N -1.234 118.904 120.200 -0.104 0.000 2.641 118 E HA 0.215 4.574 4.350 0.014 0.000 0.224 118 E C -0.536 175.968 176.600 -0.159 0.000 0.951 118 E CA -0.193 56.135 56.400 -0.120 0.000 1.102 118 E CB 0.617 30.275 29.700 -0.070 0.000 1.091 118 E HN 0.245 nan 8.360 nan 0.000 0.507 119 L N -2.746 118.372 121.223 -0.175 0.000 2.409 119 L HA 0.703 5.051 4.340 0.014 0.000 0.255 119 L C -1.482 175.306 176.870 -0.137 0.000 1.027 119 L CA -1.215 53.531 54.840 -0.158 0.000 0.834 119 L CB 1.039 43.072 42.059 -0.044 0.000 1.426 119 L HN -0.273 nan 8.230 nan 0.000 0.411 120 Y N -0.884 119.429 120.300 0.021 0.000 2.512 120 Y HA 0.761 5.319 4.550 0.014 0.000 0.348 120 Y C -0.310 175.602 175.900 0.021 0.000 0.990 120 Y CA -1.148 56.965 58.100 0.023 0.000 1.033 120 Y CB 2.687 41.167 38.460 0.034 0.000 1.259 120 Y HN 0.683 nan 8.280 nan 0.000 0.461 121 T N 4.701 119.362 114.554 0.179 0.000 2.770 121 T HA 0.609 4.967 4.350 0.014 0.000 0.283 121 T C -0.218 174.506 174.700 0.041 0.000 0.988 121 T CA -0.401 61.753 62.100 0.090 0.000 0.957 121 T CB 0.080 68.979 68.868 0.051 0.000 0.930 121 T HN 0.319 nan 8.240 nan 0.000 0.443 122 I N 2.765 123.345 120.570 0.016 0.000 2.359 122 I HA 0.359 4.537 4.170 0.014 0.000 0.294 122 I C 0.510 176.554 176.117 -0.122 0.000 0.987 122 I CA -0.721 60.541 61.300 -0.063 0.000 1.225 122 I CB 1.470 39.431 38.000 -0.066 0.000 1.366 122 I HN 0.510 nan 8.210 nan 0.000 0.466 123 E N 7.082 127.206 120.200 -0.126 0.000 2.156 123 E HA 0.525 4.884 4.350 0.014 0.000 0.279 123 E C -1.702 174.796 176.600 -0.171 0.000 0.965 123 E CA -0.656 55.668 56.400 -0.126 0.000 0.789 123 E CB 1.518 31.170 29.700 -0.080 0.000 1.098 123 E HN 0.451 nan 8.360 nan 0.000 0.397 124 L N 3.147 124.251 121.223 -0.198 0.000 2.381 124 L HA 0.468 4.817 4.340 0.014 0.000 0.268 124 L C -0.693 176.109 176.870 -0.114 0.000 0.997 124 L CA -0.247 54.469 54.840 -0.206 0.000 0.818 124 L CB 2.566 44.408 42.059 -0.362 0.000 1.310 124 L HN 0.518 nan 8.230 nan 0.000 0.416 125 T N 1.389 115.905 114.554 -0.064 0.000 2.900 125 T HA 0.914 5.272 4.350 0.014 0.000 0.295 125 T C -0.376 174.324 174.700 -0.000 0.000 1.044 125 T CA -0.454 61.628 62.100 -0.030 0.000 0.995 125 T CB 2.004 70.858 68.868 -0.023 0.000 1.072 125 T HN 0.907 nan 8.240 nan 0.000 0.473 126 G N 1.073 109.881 108.800 0.013 0.000 2.317 126 G HA2 0.486 4.454 3.960 0.014 0.000 0.293 126 G HA3 0.486 4.454 3.960 0.014 0.000 0.293 126 G C -0.367 174.556 174.900 0.038 0.000 1.287 126 G CA -0.237 44.883 45.100 0.035 0.000 0.850 126 G HN 0.912 nan 8.290 nan 0.000 0.515 127 T N -1.411 113.172 114.554 0.047 0.000 2.726 127 T HA 0.311 4.670 4.350 0.014 0.000 0.294 127 T C 1.636 176.371 174.700 0.059 0.000 1.013 127 T CA 0.588 62.719 62.100 0.052 0.000 0.996 127 T CB 1.347 70.243 68.868 0.046 0.000 1.016 127 T HN 0.827 nan 8.240 nan 0.000 0.529 128 R N 0.443 120.979 120.500 0.060 0.000 2.113 128 R HA -0.193 4.155 4.340 0.014 0.000 0.244 128 R C 2.576 178.916 176.300 0.066 0.000 1.142 128 R CA 2.383 58.517 56.100 0.056 0.000 0.953 128 R CB -0.885 29.448 30.300 0.056 0.000 0.860 128 R HN 0.863 nan 8.270 nan 0.000 0.438 129 S N 0.130 115.873 115.700 0.072 0.000 2.406 129 S HA -0.093 4.385 4.470 0.014 0.000 0.228 129 S C 1.943 176.621 174.600 0.130 0.000 1.020 129 S CA 0.856 59.107 58.200 0.085 0.000 0.965 129 S CB -0.194 63.049 63.200 0.070 0.000 0.798 129 S HN 0.305 nan 8.310 nan 0.000 0.488 130 K N 0.543 121.029 120.400 0.143 0.000 2.026 130 K HA -0.029 4.300 4.320 0.014 0.000 0.208 130 K C 1.880 178.626 176.600 0.243 0.000 1.048 130 K CA 1.257 57.689 56.287 0.242 0.000 0.929 130 K CB -0.330 32.288 32.500 0.197 0.000 0.713 130 K HN 0.316 nan 8.250 nan 0.000 0.439 131 L N 1.522 122.819 121.223 0.122 0.000 2.109 131 L HA -0.139 4.209 4.340 0.014 0.000 0.207 131 L C 1.832 178.745 176.870 0.072 0.000 1.086 131 L CA 1.635 56.510 54.840 0.058 0.000 0.760 131 L CB -0.698 41.372 42.059 0.019 0.000 0.910 131 L HN 0.118 nan 8.230 nan 0.000 0.437 132 D N -0.559 119.887 120.400 0.077 0.000 2.144 132 D HA -0.130 4.518 4.640 0.014 0.000 0.199 132 D C 2.206 178.550 176.300 0.072 0.000 0.984 132 D CA 1.352 55.390 54.000 0.065 0.000 0.834 132 D CB -0.391 40.444 40.800 0.058 0.000 0.955 132 D HN 0.350 nan 8.370 nan 0.000 0.465 133 G N -0.251 108.633 108.800 0.141 0.000 2.408 133 G HA2 -0.252 3.716 3.960 0.014 0.000 0.217 133 G HA3 -0.252 3.716 3.960 0.014 0.000 0.217 133 G C 1.469 176.400 174.900 0.052 0.000 1.150 133 G CA 0.133 45.360 45.100 0.213 0.000 0.776 133 G HN 0.224 nan 8.290 nan 0.000 0.542 134 F N 1.366 121.009 119.950 -0.511 0.000 2.069 134 F HA -0.056 4.479 4.527 0.013 0.000 0.298 134 F C 2.481 178.041 175.800 -0.400 0.000 1.113 134 F CA 1.429 58.822 58.000 -1.012 0.000 1.214 134 F CB -0.189 38.218 39.000 -0.988 0.000 0.978 134 F HN 0.040 nan 8.300 nan 0.000 0.474 135 L N -0.722 120.442 121.223 -0.098 0.000 2.093 135 L HA -0.222 4.126 4.340 0.014 0.000 0.208 135 L C 2.593 179.383 176.870 -0.134 0.000 1.085 135 L CA 1.223 56.004 54.840 -0.098 0.000 0.755 135 L CB -1.236 40.829 42.059 0.011 0.000 0.904 135 L HN 0.069 nan 8.230 nan 0.000 0.435 136 Q N -0.363 119.385 119.800 -0.086 0.000 2.124 136 Q HA -0.158 4.191 4.340 0.014 0.000 0.202 136 Q C 2.457 178.399 176.000 -0.096 0.000 0.977 136 Q CA 1.490 57.259 55.803 -0.057 0.000 0.850 136 Q CB -0.454 28.282 28.738 -0.003 0.000 0.901 136 Q HN 0.718 nan 8.270 nan 0.000 0.429 137 A N -0.404 122.321 122.820 -0.158 0.000 1.968 137 A HA 0.090 4.419 4.320 0.014 0.000 0.217 137 A C 1.287 178.719 177.584 -0.252 0.000 1.169 137 A CA 0.638 52.580 52.037 -0.158 0.000 0.638 137 A CB -0.079 18.870 19.000 -0.085 0.000 0.812 137 A HN 0.357 nan 8.150 nan 0.000 0.446 138 V N 1.893 121.562 119.914 -0.407 0.000 2.775 138 V HA 0.099 4.227 4.120 0.014 0.000 0.299 138 V C -0.357 175.636 176.094 -0.168 0.000 1.062 138 V CA -0.766 61.333 62.300 -0.335 0.000 1.063 138 V CB 0.840 32.409 31.823 -0.422 0.000 0.994 138 V HN 0.344 nan 8.190 nan 0.000 0.483 139 D N 1.716 122.049 120.400 -0.111 0.000 2.383 139 D HA 0.102 4.750 4.640 0.014 0.000 0.252 139 D C 0.876 177.142 176.300 -0.057 0.000 1.166 139 D CA -0.126 53.834 54.000 -0.067 0.000 0.879 139 D CB 1.296 42.069 40.800 -0.045 0.000 1.164 139 D HN 0.627 nan 8.370 nan 0.000 0.462 140 C N 2.358 121.632 119.300 -0.044 0.000 2.413 140 C HA -0.181 4.288 4.460 0.014 0.000 0.276 140 C C 2.384 177.362 174.990 -0.020 0.000 1.248 140 C CA 0.636 59.636 59.018 -0.030 0.000 1.742 140 C CB -0.782 26.945 27.740 -0.022 0.000 2.017 140 C HN 0.730 nan 8.230 nan 0.000 0.481 141 N N 1.622 120.310 118.700 -0.019 0.000 2.272 141 N HA -0.144 4.605 4.740 0.014 0.000 0.185 141 N C 1.387 176.889 175.510 -0.013 0.000 1.014 141 N CA 1.411 54.452 53.050 -0.014 0.000 0.870 141 N CB -0.870 37.608 38.487 -0.014 0.000 0.975 141 N HN 0.514 nan 8.380 nan 0.000 0.433 142 L N 0.107 121.320 121.223 -0.016 0.000 2.291 142 L HA 0.146 4.495 4.340 0.014 0.000 0.214 142 L C 0.926 177.798 176.870 0.002 0.000 1.120 142 L CA 0.271 55.105 54.840 -0.010 0.000 0.799 142 L CB -0.265 41.786 42.059 -0.013 0.000 0.925 142 L HN 0.030 nan 8.230 nan 0.000 0.446 143 I N 0.713 121.284 120.570 0.002 0.000 2.452 143 I HA -0.066 4.113 4.170 0.014 0.000 0.287 143 I C 1.054 177.180 176.117 0.015 0.000 1.079 143 I CA -0.049 61.262 61.300 0.018 0.000 1.387 143 I CB 1.234 39.246 38.000 0.020 0.000 1.404 143 I HN 0.133 nan 8.210 nan 0.000 0.522 144 L N 6.103 127.338 121.223 0.020 0.000 2.102 144 L HA 0.079 4.428 4.340 0.014 0.000 0.202 144 L C 0.699 177.577 176.870 0.014 0.000 1.076 144 L CA 0.888 55.736 54.840 0.013 0.000 0.761 144 L CB -0.177 41.889 42.059 0.012 0.000 0.921 144 L HN 0.715 nan 8.230 nan 0.000 0.444 145 E N -1.072 119.139 120.200 0.020 0.000 2.422 145 E HA 0.546 4.905 4.350 0.014 0.000 0.280 145 E C -1.185 175.428 176.600 0.021 0.000 1.091 145 E CA -0.770 55.639 56.400 0.016 0.000 0.849 145 E CB 1.920 31.627 29.700 0.011 0.000 1.353 145 E HN -0.082 nan 8.360 nan 0.000 0.449 146 I N 0.273 120.852 120.570 0.015 0.000 2.692 146 I HA 0.627 4.805 4.170 0.014 0.000 0.293 146 I C -1.488 174.631 176.117 0.003 0.000 1.200 146 I CA -0.819 60.489 61.300 0.014 0.000 1.036 146 I CB 2.189 40.201 38.000 0.019 0.000 1.258 146 I HN 0.765 nan 8.210 nan 0.000 0.421 147 A N 6.265 129.083 122.820 -0.004 0.000 2.353 147 A HA 0.825 5.154 4.320 0.014 0.000 0.299 147 A C -0.877 176.697 177.584 -0.016 0.000 1.089 147 A CA -0.566 51.465 52.037 -0.009 0.000 0.736 147 A CB 1.446 20.441 19.000 -0.009 0.000 1.195 147 A HN 0.764 nan 8.150 nan 0.000 0.447 148 R N 1.858 122.349 120.500 -0.015 0.000 2.538 148 R HA 0.439 4.787 4.340 0.014 0.000 0.292 148 R C 0.560 176.850 176.300 -0.016 0.000 1.008 148 R CA 0.228 56.317 56.100 -0.017 0.000 0.896 148 R CB 1.395 31.688 30.300 -0.011 0.000 1.187 148 R HN 0.740 nan 8.270 nan 0.000 0.440 149 T N 0.549 115.092 114.554 -0.017 0.000 3.113 149 T HA 0.234 4.593 4.350 0.014 0.000 0.256 149 T C 0.937 175.627 174.700 -0.016 0.000 1.131 149 T CA 0.336 62.426 62.100 -0.016 0.000 1.074 149 T CB -0.087 68.772 68.868 -0.015 0.000 0.944 149 T HN 0.931 nan 8.240 nan 0.000 0.516 150 G N 0.943 109.735 108.800 -0.014 0.000 2.801 150 G HA2 -0.095 3.873 3.960 0.014 0.000 0.686 150 G HA3 -0.095 3.873 3.960 0.014 0.000 0.686 150 G C -0.418 174.476 174.900 -0.009 0.000 1.507 150 G CA -0.654 44.437 45.100 -0.014 0.000 0.980 150 G HN 0.605 nan 8.290 nan 0.000 0.589 151 V N 1.258 121.168 119.914 -0.006 0.000 2.788 151 V HA 0.421 4.550 4.120 0.014 0.000 0.307 151 V C 1.202 177.297 176.094 0.002 0.000 1.069 151 V CA 1.149 63.452 62.300 0.004 0.000 1.173 151 V CB 1.453 33.280 31.823 0.007 0.000 0.925 151 V HN 1.617 nan 8.190 nan 0.000 0.492 152 S N 3.168 118.876 115.700 0.013 0.000 2.561 152 S HA 0.814 5.292 4.470 0.014 0.000 0.303 152 S C -0.294 174.326 174.600 0.033 0.000 1.110 152 S CA 0.081 58.289 58.200 0.013 0.000 1.034 152 S CB 1.354 64.560 63.200 0.010 0.000 1.010 152 S HN 1.189 nan 8.310 nan 0.000 0.482 153 G N 2.885 111.704 108.800 0.031 0.000 2.619 153 G HA2 0.747 4.715 3.960 0.014 0.000 0.296 153 G HA3 0.747 4.715 3.960 0.014 0.000 0.296 153 G C -1.802 173.133 174.900 0.058 0.000 1.334 153 G CA -0.711 44.428 45.100 0.066 0.000 0.934 153 G HN 0.766 nan 8.290 nan 0.000 0.476 154 L N 0.136 121.415 121.223 0.093 0.000 2.393 154 L HA 0.466 4.815 4.340 0.014 0.000 0.260 154 L C 0.349 177.289 176.870 0.117 0.000 1.002 154 L CA -0.975 53.909 54.840 0.074 0.000 0.818 154 L CB 2.397 44.487 42.059 0.051 0.000 1.369 154 L HN 0.506 nan 8.230 nan 0.000 0.412 155 S N 0.740 116.495 115.700 0.092 0.000 2.573 155 S HA 0.248 4.726 4.470 0.014 0.000 0.277 155 S C 0.116 174.761 174.600 0.075 0.000 1.346 155 S CA -0.434 57.828 58.200 0.104 0.000 1.034 155 S CB 0.455 63.696 63.200 0.067 0.000 0.879 155 S HN 0.390 nan 8.310 nan 0.000 0.528 156 R N 1.140 121.679 120.500 0.065 0.000 2.594 156 R HA 0.434 4.783 4.340 0.014 0.000 0.272 156 R C 1.191 177.504 176.300 0.022 0.000 1.074 156 R CA 0.758 56.874 56.100 0.027 0.000 1.105 156 R CB 0.232 30.534 30.300 0.003 0.000 1.008 156 R HN 0.960 nan 8.270 nan 0.000 0.472 157 G N 1.892 110.700 108.800 0.013 0.000 2.553 157 G HA2 -0.292 3.677 3.960 0.014 0.000 0.242 157 G HA3 -0.292 3.677 3.960 0.014 0.000 0.242 157 G C 0.503 175.411 174.900 0.013 0.000 1.277 157 G CA -0.087 45.019 45.100 0.010 0.000 0.910 157 G HN 0.601 nan 8.290 nan 0.000 0.576 158 E N 0.774 120.981 120.200 0.011 0.000 2.268 158 E HA -0.078 4.281 4.350 0.014 0.000 0.195 158 E C 1.769 178.377 176.600 0.014 0.000 0.995 158 E CA 0.596 57.002 56.400 0.011 0.000 0.836 158 E CB -0.088 29.617 29.700 0.009 0.000 0.763 158 E HN 0.513 nan 8.360 nan 0.000 0.491 159 R N 1.400 121.911 120.500 0.018 0.000 2.458 159 R HA 0.077 4.425 4.340 0.014 0.000 0.303 159 R C -0.239 176.074 176.300 0.021 0.000 1.013 159 R CA 0.029 56.141 56.100 0.021 0.000 1.026 159 R CB 0.224 30.540 30.300 0.027 0.000 0.948 159 R HN -0.122 nan 8.270 nan 0.000 0.417 160 V N 3.116 123.041 119.914 0.017 0.000 2.823 160 V HA 0.270 4.399 4.120 0.014 0.000 0.312 160 V C 0.581 176.683 176.094 0.014 0.000 1.072 160 V CA -1.011 61.298 62.300 0.016 0.000 0.937 160 V CB 1.752 33.583 31.823 0.013 0.000 1.013 160 V HN 0.783 nan 8.190 nan 0.000 0.430 161 L N 3.625 124.857 121.223 0.013 0.000 2.056 161 L HA -0.004 4.345 4.340 0.014 0.000 0.207 161 L C 2.547 179.423 176.870 0.009 0.000 1.078 161 L CA 2.564 57.411 54.840 0.011 0.000 0.749 161 L CB -0.673 41.392 42.059 0.010 0.000 0.901 161 L HN 0.977 nan 8.230 nan 0.000 0.433 162 K N -0.948 119.457 120.400 0.008 0.000 2.360 162 K HA -0.069 4.259 4.320 0.014 0.000 0.201 162 K C 0.586 177.190 176.600 0.007 0.000 1.046 162 K CA 0.854 57.145 56.287 0.007 0.000 0.945 162 K CB -0.385 32.118 32.500 0.007 0.000 0.750 162 K HN 0.324 nan 8.250 nan 0.000 0.464 163 L N 0.000 121.227 121.223 0.007 0.000 2.949 163 L HA 0.000 4.348 4.340 0.014 0.000 0.249 163 L CA 0.000 54.844 54.840 0.007 0.000 0.813 163 L CB 0.000 42.063 42.059 0.007 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502