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 2rfl_1_C DATA FIRST_RESID 5 DATA SEQUENCE FPTRVYLLRH AKAAWAAPGE RDFDRGLNEA GFAEAEIIAD LAADRRYRPD DATA SEQUENCE LILSSTAARC RQTTQAWQRA FXXXIDIVYI DEXYNARSET YLSLIAAQTE DATA SEQUENCE VQSVXLVGHN PTXEATLEAX IGEDLLHAAL PSGFPTSGLA VLDQXXXXXX DATA SEQUENCE XXXRWRLIDF LAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.840 175.800 0.067 0.000 0.967 5 F CA 0.000 58.019 58.000 0.032 0.000 1.383 5 F CB 0.000 39.017 39.000 0.028 0.000 1.145 6 P HA 0.300 nan 4.420 nan 0.000 0.275 6 P C 0.567 178.065 177.300 0.330 0.000 1.228 6 P CA -0.052 63.194 63.100 0.243 0.000 0.786 6 P CB 0.775 32.553 31.700 0.130 0.000 0.927 7 T N -1.438 113.267 114.554 0.253 0.000 3.037 7 T HA 0.146 4.496 4.350 -0.000 0.000 0.251 7 T C 0.653 175.475 174.700 0.203 0.000 1.079 7 T CA 0.098 62.318 62.100 0.199 0.000 1.067 7 T CB 0.022 69.025 68.868 0.225 0.000 0.948 7 T HN 0.246 nan 8.240 nan 0.000 0.496 8 R N 1.355 121.927 120.500 0.121 0.000 2.409 8 R HA 0.618 4.957 4.340 -0.000 0.000 0.313 8 R C -1.726 174.482 176.300 -0.155 0.000 0.953 8 R CA -0.563 55.522 56.100 -0.024 0.000 0.849 8 R CB 1.333 31.543 30.300 -0.151 0.000 1.171 8 R HN 0.087 nan 8.270 nan 0.000 0.458 9 V N 5.796 125.569 119.914 -0.235 0.000 2.472 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 9 V C -0.856 174.885 176.094 -0.588 0.000 1.037 9 V CA -0.480 61.570 62.300 -0.418 0.000 0.908 9 V CB 1.241 32.684 31.823 -0.634 0.000 0.985 9 V HN 0.668 nan 8.190 nan 0.000 0.454 10 Y N 4.546 124.720 120.300 -0.210 0.000 2.350 10 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 10 Y C -0.127 175.631 175.900 -0.236 0.000 0.961 10 Y CA -0.786 57.177 58.100 -0.228 0.000 1.100 10 Y CB 1.518 39.834 38.460 -0.239 0.000 1.179 10 Y HN 0.385 nan 8.280 nan 0.000 0.454 11 L N 5.394 126.601 121.223 -0.026 0.000 2.280 11 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 11 L C -1.050 175.826 176.870 0.010 0.000 1.023 11 L CA -0.787 54.032 54.840 -0.036 0.000 0.819 11 L CB 1.419 43.499 42.059 0.035 0.000 1.212 11 L HN 0.466 nan 8.230 nan 0.000 0.420 12 L N 4.592 125.737 121.223 -0.131 0.000 2.342 12 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 12 L C -0.004 176.780 176.870 -0.143 0.000 0.997 12 L CA -0.225 54.540 54.840 -0.126 0.000 0.838 12 L CB 1.348 43.183 42.059 -0.373 0.000 1.224 12 L HN 0.523 nan 8.230 nan 0.000 0.416 13 R N 2.651 123.115 120.500 -0.060 0.000 2.491 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.283 13 R C -0.318 175.886 176.300 -0.161 0.000 1.072 13 R CA -0.339 55.647 56.100 -0.190 0.000 1.048 13 R CB 0.290 30.516 30.300 -0.123 0.000 0.983 13 R HN 0.840 nan 8.270 nan 0.000 0.450 14 H N 1.687 120.703 119.070 -0.091 0.000 3.073 14 H HA 0.123 4.679 4.556 -0.000 0.000 0.340 14 H C -0.063 175.273 175.328 0.014 0.000 1.054 14 H CA 0.074 56.083 56.048 -0.065 0.000 1.372 14 H CB 0.341 30.026 29.762 -0.128 0.000 1.314 14 H HN 0.697 nan 8.280 nan 0.000 0.603 15 A N 1.970 124.894 122.820 0.172 0.000 2.292 15 A HA 0.242 4.562 4.320 -0.000 0.000 0.265 15 A C 0.283 177.980 177.584 0.188 0.000 1.133 15 A CA -0.427 51.693 52.037 0.137 0.000 0.807 15 A CB -0.065 18.999 19.000 0.106 0.000 1.102 15 A HN 0.893 nan 8.150 nan 0.000 0.502 16 K N 0.170 120.640 120.400 0.118 0.000 2.437 16 K HA 0.272 4.592 4.320 -0.000 0.000 0.277 16 K C 0.060 176.684 176.600 0.039 0.000 1.073 16 K CA 0.987 57.340 56.287 0.109 0.000 1.105 16 K CB -0.409 32.142 32.500 0.086 0.000 0.881 16 K HN 0.779 nan 8.250 nan 0.000 0.475 17 A N 3.970 126.838 122.820 0.079 0.000 2.304 17 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 17 A C -0.062 177.539 177.584 0.030 0.000 1.132 17 A CA -0.275 51.755 52.037 -0.011 0.000 0.819 17 A CB 0.743 19.715 19.000 -0.048 0.000 1.094 17 A HN 0.956 nan 8.150 nan 0.000 0.492 18 A N 1.218 124.013 122.820 -0.042 0.000 2.429 18 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 18 A C -0.090 177.575 177.584 0.135 0.000 1.088 18 A CA -0.127 51.878 52.037 -0.052 0.000 0.784 18 A CB -0.117 18.828 19.000 -0.092 0.000 1.038 18 A HN 0.741 nan 8.150 nan 0.000 0.501 19 W N -0.301 120.995 121.300 -0.007 0.000 2.126 19 W HA 0.471 5.131 4.660 -0.000 0.000 0.346 19 W C 0.769 177.290 176.519 0.004 0.000 1.279 19 W CA -0.727 56.620 57.345 0.004 0.000 1.259 19 W CB -0.274 29.191 29.460 0.009 0.000 1.133 19 W HN 0.876 nan 8.180 nan 0.000 0.592 20 A N 1.825 124.790 122.820 0.242 0.000 2.546 20 A HA 0.489 4.809 4.320 -0.000 0.000 0.243 20 A C -0.025 177.638 177.584 0.132 0.000 1.063 20 A CA 0.286 52.408 52.037 0.142 0.000 0.757 20 A CB -0.280 18.779 19.000 0.099 0.000 0.991 20 A HN 0.739 nan 8.150 nan 0.000 0.503 21 A N 4.512 127.388 122.820 0.093 0.000 2.331 21 A HA 0.741 5.060 4.320 -0.000 0.000 0.320 21 A C -2.633 174.986 177.584 0.058 0.000 1.138 21 A CA -1.828 50.254 52.037 0.075 0.000 0.790 21 A CB 0.504 19.539 19.000 0.058 0.000 1.206 21 A HN 0.648 nan 8.150 nan 0.000 0.470 22 P HA 0.272 nan 4.420 nan 0.000 0.261 22 P C 1.184 178.505 177.300 0.035 0.000 1.183 22 P CA 1.892 65.017 63.100 0.041 0.000 0.761 22 P CB 0.660 32.382 31.700 0.037 0.000 0.785 23 G N 2.084 110.904 108.800 0.033 0.000 2.347 23 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 23 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 23 G C 0.280 175.201 174.900 0.034 0.000 1.037 23 G CA 0.365 45.483 45.100 0.030 0.000 0.622 23 G HN 0.709 nan 8.290 nan 0.000 0.521 24 E N 1.639 121.862 120.200 0.039 0.000 2.331 24 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 24 E C 0.716 177.350 176.600 0.057 0.000 1.036 24 E CA -0.842 55.585 56.400 0.044 0.000 0.864 24 E CB 0.384 30.107 29.700 0.038 0.000 1.035 24 E HN 0.482 nan 8.360 nan 0.000 0.408 25 R N 3.676 124.218 120.500 0.070 0.000 2.438 25 R HA 0.034 4.374 4.340 -0.000 0.000 0.287 25 R C 0.336 176.699 176.300 0.105 0.000 1.077 25 R CA -0.034 56.124 56.100 0.098 0.000 1.034 25 R CB 0.449 30.822 30.300 0.122 0.000 0.993 25 R HN 0.780 nan 8.270 nan 0.000 0.459 26 D N 1.875 122.351 120.400 0.128 0.000 2.172 26 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 26 D C 1.295 177.644 176.300 0.082 0.000 0.999 26 D CA 1.271 55.352 54.000 0.135 0.000 0.856 26 D CB -0.007 40.918 40.800 0.208 0.000 0.934 26 D HN 0.618 nan 8.370 nan 0.000 0.453 27 F N 0.867 120.735 119.950 -0.138 0.000 2.250 27 F HA -0.124 4.402 4.527 -0.000 0.000 0.301 27 F C 1.330 177.000 175.800 -0.217 0.000 1.077 27 F CA 1.251 59.021 58.000 -0.383 0.000 1.348 27 F CB -0.052 38.738 39.000 -0.350 0.000 1.040 27 F HN -0.073 nan 8.300 nan 0.000 0.509 28 D N 0.046 120.400 120.400 -0.076 0.000 2.340 28 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 28 D C 0.555 176.778 176.300 -0.127 0.000 1.039 28 D CA 0.298 54.221 54.000 -0.127 0.000 0.866 28 D CB -0.228 40.572 40.800 -0.002 0.000 0.913 28 D HN 0.206 nan 8.370 nan 0.000 0.523 29 R N 0.482 120.915 120.500 -0.111 0.000 2.421 29 R HA 0.406 4.746 4.340 -0.000 0.000 0.305 29 R C 0.850 177.058 176.300 -0.152 0.000 1.039 29 R CA 0.018 56.062 56.100 -0.093 0.000 1.003 29 R CB 0.875 31.146 30.300 -0.048 0.000 0.959 29 R HN 0.007 nan 8.270 nan 0.000 0.427 30 G N 2.613 111.331 108.800 -0.138 0.000 2.795 30 G HA2 0.405 4.365 3.960 -0.000 0.000 0.267 30 G HA3 0.405 4.365 3.960 -0.000 0.000 0.267 30 G C -0.359 174.392 174.900 -0.248 0.000 1.362 30 G CA -0.956 44.034 45.100 -0.184 0.000 1.048 30 G HN 0.364 nan 8.290 nan 0.000 0.547 31 L N 1.163 122.120 121.223 -0.443 0.000 2.456 31 L HA 0.150 4.489 4.340 -0.000 0.000 0.272 31 L C 1.050 177.604 176.870 -0.526 0.000 1.189 31 L CA -0.407 54.080 54.840 -0.588 0.000 0.846 31 L CB 0.153 41.580 42.059 -1.054 0.000 1.111 31 L HN 0.735 nan 8.230 nan 0.000 0.475 32 N N 1.186 119.705 118.700 -0.301 0.000 2.322 32 N HA 0.046 4.785 4.740 -0.000 0.000 0.270 32 N C 0.347 175.777 175.510 -0.134 0.000 1.286 32 N CA -0.890 52.045 53.050 -0.192 0.000 0.948 32 N CB 0.913 39.304 38.487 -0.159 0.000 1.164 32 N HN 0.509 nan 8.380 nan 0.000 0.551 33 E N 0.012 120.208 120.200 -0.006 0.000 2.150 33 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 33 E C 1.994 178.637 176.600 0.072 0.000 0.985 33 E CA 0.992 57.453 56.400 0.102 0.000 0.814 33 E CB -0.777 28.970 29.700 0.078 0.000 0.752 33 E HN 0.685 nan 8.360 nan 0.000 0.466 34 A N 0.844 123.675 122.820 0.018 0.000 1.873 34 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 34 A C 2.480 180.084 177.584 0.033 0.000 1.193 34 A CA 2.322 54.376 52.037 0.028 0.000 0.629 34 A CB -1.362 17.651 19.000 0.022 0.000 0.826 34 A HN 0.360 nan 8.150 nan 0.000 0.447 35 G N -0.904 107.886 108.800 -0.017 0.000 2.599 35 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 35 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 35 G C 1.346 176.228 174.900 -0.030 0.000 1.193 35 G CA 1.467 46.529 45.100 -0.063 0.000 0.778 35 G HN 0.404 nan 8.290 nan 0.000 0.589 36 F N 1.848 121.821 119.950 0.038 0.000 2.069 36 F HA 0.022 4.548 4.527 -0.000 0.000 0.298 36 F C 3.135 178.956 175.800 0.034 0.000 1.113 36 F CA 0.878 58.899 58.000 0.036 0.000 1.214 36 F CB -0.984 38.025 39.000 0.015 0.000 0.978 36 F HN 0.273 nan 8.300 nan 0.000 0.474 37 A N 0.545 123.496 122.820 0.218 0.000 1.869 37 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 37 A C 2.164 179.805 177.584 0.096 0.000 1.203 37 A CA 2.330 54.439 52.037 0.120 0.000 0.638 37 A CB -1.251 17.799 19.000 0.083 0.000 0.831 37 A HN 0.587 nan 8.150 nan 0.000 0.450 38 E N -0.291 119.965 120.200 0.094 0.000 2.338 38 E HA 0.098 4.447 4.350 -0.000 0.000 0.197 38 E C 1.808 178.477 176.600 0.116 0.000 1.007 38 E CA 0.925 57.378 56.400 0.089 0.000 0.849 38 E CB -0.271 29.479 29.700 0.083 0.000 0.774 38 E HN 0.516 nan 8.360 nan 0.000 0.506 39 A N 1.680 124.588 122.820 0.146 0.000 1.874 39 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 39 A C 2.141 179.815 177.584 0.149 0.000 1.189 39 A CA 1.279 53.439 52.037 0.205 0.000 0.615 39 A CB -0.511 18.635 19.000 0.243 0.000 0.830 39 A HN 0.361 nan 8.150 nan 0.000 0.443 40 E N -0.538 119.726 120.200 0.106 0.000 2.058 40 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 40 E C 1.789 178.360 176.600 -0.047 0.000 0.997 40 E CA 1.453 57.865 56.400 0.019 0.000 0.801 40 E CB -0.208 29.512 29.700 0.033 0.000 0.746 40 E HN 0.508 nan 8.360 nan 0.000 0.450 41 I N 0.942 121.508 120.570 -0.008 0.000 2.208 41 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 41 I C 2.097 178.180 176.117 -0.057 0.000 1.097 41 I CA 0.979 62.262 61.300 -0.029 0.000 1.363 41 I CB -0.119 37.886 38.000 0.008 0.000 1.051 41 I HN 0.267 nan 8.210 nan 0.000 0.413 42 I N -0.159 120.400 120.570 -0.019 0.000 2.500 42 I HA -0.112 4.058 4.170 -0.000 0.000 0.252 42 I C 2.558 178.541 176.117 -0.224 0.000 1.142 42 I CA 1.214 62.510 61.300 -0.008 0.000 1.451 42 I CB -1.389 36.698 38.000 0.145 0.000 1.093 42 I HN 0.163 nan 8.210 nan 0.000 0.430 43 A N 0.588 123.129 122.820 -0.464 0.000 1.898 43 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 43 A C 2.031 179.157 177.584 -0.764 0.000 1.181 43 A CA 1.599 52.925 52.037 -1.186 0.000 0.620 43 A CB -0.503 17.741 19.000 -1.258 0.000 0.819 43 A HN 0.274 nan 8.150 nan 0.000 0.442 44 D N -0.290 119.824 120.400 -0.478 0.000 2.092 44 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 44 D C 1.855 177.967 176.300 -0.313 0.000 0.994 44 D CA 1.475 55.245 54.000 -0.384 0.000 0.828 44 D CB -0.452 40.200 40.800 -0.245 0.000 0.963 44 D HN 0.291 nan 8.370 nan 0.000 0.450 45 L N 0.634 121.727 121.223 -0.217 0.000 2.081 45 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 45 L C 2.014 178.803 176.870 -0.135 0.000 1.080 45 L CA 2.036 56.793 54.840 -0.139 0.000 0.754 45 L CB -0.598 41.426 42.059 -0.058 0.000 0.893 45 L HN -0.002 nan 8.230 nan 0.000 0.433 46 A N -1.127 121.595 122.820 -0.163 0.000 1.935 46 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 46 A C 2.436 180.026 177.584 0.011 0.000 1.178 46 A CA 1.129 53.172 52.037 0.009 0.000 0.640 46 A CB -0.966 18.023 19.000 -0.018 0.000 0.825 46 A HN 0.519 nan 8.150 nan 0.000 0.447 47 A N 0.774 123.452 122.820 -0.237 0.000 1.873 47 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 47 A C 1.691 179.132 177.584 -0.237 0.000 1.193 47 A CA 2.296 54.039 52.037 -0.490 0.000 0.629 47 A CB -0.978 17.345 19.000 -1.128 0.000 0.826 47 A HN 0.470 nan 8.150 nan 0.000 0.447 48 D N -0.770 119.484 120.400 -0.243 0.000 2.133 48 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 48 D C 1.878 178.073 176.300 -0.175 0.000 1.001 48 D CA 1.599 55.492 54.000 -0.178 0.000 0.844 48 D CB -0.195 40.514 40.800 -0.152 0.000 0.944 48 D HN 0.466 nan 8.370 nan 0.000 0.447 49 R N 0.132 120.478 120.500 -0.257 0.000 2.335 49 R HA 0.197 4.537 4.340 -0.000 0.000 0.223 49 R C -0.153 175.871 176.300 -0.460 0.000 0.940 49 R CA -0.095 55.747 56.100 -0.430 0.000 1.086 49 R CB 0.250 30.112 30.300 -0.730 0.000 1.073 49 R HN 0.024 nan 8.270 nan 0.000 0.504 50 R N -0.193 120.203 120.500 -0.174 0.000 3.422 50 R HA -0.194 4.145 4.340 -0.000 0.000 0.267 50 R C -1.229 175.156 176.300 0.141 0.000 1.074 50 R CA 0.686 56.802 56.100 0.026 0.000 0.718 50 R CB -2.551 27.761 30.300 0.019 0.000 1.157 50 R HN 0.235 nan 8.270 nan 0.000 0.440 51 Y N 0.890 121.312 120.300 0.204 0.000 2.724 51 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 51 Y C 1.197 177.019 175.900 -0.130 0.000 1.276 51 Y CA -0.946 57.239 58.100 0.143 0.000 1.597 51 Y CB 0.327 38.889 38.460 0.171 0.000 1.584 51 Y HN 0.038 nan 8.280 nan 0.000 0.478 52 R N 4.027 124.507 120.500 -0.034 0.000 2.343 52 R HA 0.496 4.836 4.340 -0.000 0.000 0.320 52 R C -2.966 173.219 176.300 -0.192 0.000 0.956 52 R CA -1.746 54.096 56.100 -0.431 0.000 0.836 52 R CB 1.337 31.428 30.300 -0.349 0.000 1.151 52 R HN 0.191 nan 8.270 nan 0.000 0.450 53 P HA 0.228 nan 4.420 nan 0.000 0.283 53 P C -0.637 176.600 177.300 -0.105 0.000 1.271 53 P CA -0.477 62.582 63.100 -0.069 0.000 0.841 53 P CB 1.283 32.921 31.700 -0.105 0.000 1.122 54 D N -0.332 120.028 120.400 -0.066 0.000 2.137 54 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 54 D C 0.382 176.630 176.300 -0.086 0.000 0.970 54 D CA 1.373 55.327 54.000 -0.078 0.000 0.837 54 D CB 0.218 40.967 40.800 -0.083 0.000 0.981 54 D HN 0.130 nan 8.370 nan 0.000 0.475 55 L N 1.048 122.218 121.223 -0.089 0.000 2.381 55 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 55 L C -1.201 175.586 176.870 -0.139 0.000 0.988 55 L CA -0.468 54.310 54.840 -0.104 0.000 0.824 55 L CB 1.945 43.952 42.059 -0.086 0.000 1.263 55 L HN -0.189 nan 8.230 nan 0.000 0.410 56 I N 6.145 126.607 120.570 -0.179 0.000 2.321 56 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 56 I C -0.693 175.260 176.117 -0.274 0.000 0.998 56 I CA -0.515 60.639 61.300 -0.244 0.000 1.227 56 I CB 1.188 39.022 38.000 -0.277 0.000 1.368 56 I HN 0.440 nan 8.210 nan 0.000 0.466 57 L N 5.727 126.790 121.223 -0.266 0.000 2.287 57 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 57 L C 0.001 176.694 176.870 -0.295 0.000 1.022 57 L CA -0.202 54.479 54.840 -0.266 0.000 0.814 57 L CB 1.657 43.591 42.059 -0.208 0.000 1.217 57 L HN 0.554 nan 8.230 nan 0.000 0.420 58 S N 1.657 117.180 115.700 -0.294 0.000 2.557 58 S HA 0.380 4.850 4.470 -0.000 0.000 0.291 58 S C -0.346 174.267 174.600 0.022 0.000 1.116 58 S CA -0.441 57.638 58.200 -0.201 0.000 0.992 58 S CB 1.919 64.922 63.200 -0.328 0.000 1.028 58 S HN 0.630 nan 8.310 nan 0.000 0.484 59 S N 2.247 117.994 115.700 0.079 0.000 2.569 59 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 59 S C 1.431 176.183 174.600 0.254 0.000 1.353 59 S CA 0.596 58.938 58.200 0.235 0.000 1.023 59 S CB 0.326 63.775 63.200 0.414 0.000 0.876 59 S HN 0.921 nan 8.310 nan 0.000 0.540 60 T N 1.367 116.074 114.554 0.256 0.000 3.044 60 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 60 T C 0.778 175.309 174.700 -0.281 0.000 1.081 60 T CA 0.240 62.423 62.100 0.138 0.000 1.040 60 T CB -0.365 68.709 68.868 0.342 0.000 0.962 60 T HN 0.872 nan 8.240 nan 0.000 0.506 61 A N 1.320 123.951 122.820 -0.314 0.000 2.561 61 A HA 0.621 4.940 4.320 -0.000 0.000 0.234 61 A C 2.004 179.263 177.584 -0.542 0.000 1.055 61 A CA 0.223 51.808 52.037 -0.754 0.000 0.756 61 A CB -0.353 18.436 19.000 -0.352 0.000 0.986 61 A HN 0.562 nan 8.150 nan 0.000 0.505 62 A N 2.398 124.848 122.820 -0.616 0.000 1.958 62 A HA -0.255 4.064 4.320 -0.000 0.000 0.221 62 A C 2.164 179.608 177.584 -0.233 0.000 1.178 62 A CA 2.078 53.890 52.037 -0.376 0.000 0.642 62 A CB -0.527 18.295 19.000 -0.296 0.000 0.816 62 A HN 0.947 nan 8.150 nan 0.000 0.453 63 R N -1.288 119.065 120.500 -0.244 0.000 2.093 63 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 63 R C 2.143 178.365 176.300 -0.130 0.000 1.101 63 R CA 1.350 57.319 56.100 -0.220 0.000 0.979 63 R CB -1.068 29.017 30.300 -0.358 0.000 0.877 63 R HN 0.448 nan 8.270 nan 0.000 0.441 64 C N 1.157 120.376 119.300 -0.135 0.000 2.440 64 C HA 0.073 4.533 4.460 -0.000 0.000 0.278 64 C C 2.756 177.767 174.990 0.034 0.000 1.295 64 C CA 0.417 59.404 59.018 -0.052 0.000 1.738 64 C CB -0.852 26.841 27.740 -0.079 0.000 1.987 64 C HN 0.469 nan 8.230 nan 0.000 0.492 65 R N 0.436 120.947 120.500 0.018 0.000 2.070 65 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 65 R C 2.387 178.747 176.300 0.100 0.000 1.137 65 R CA 1.628 57.767 56.100 0.066 0.000 0.945 65 R CB -0.459 29.758 30.300 -0.140 0.000 0.845 65 R HN 0.654 nan 8.270 nan 0.000 0.430 66 Q N -0.615 119.231 119.800 0.077 0.000 2.062 66 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 66 Q C 2.122 178.253 176.000 0.219 0.000 0.996 66 Q CA 2.401 58.320 55.803 0.194 0.000 0.859 66 Q CB -0.249 28.616 28.738 0.211 0.000 0.920 66 Q HN 0.345 nan 8.270 nan 0.000 0.415 67 T N 0.169 114.809 114.554 0.144 0.000 2.674 67 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 67 T C 1.931 176.763 174.700 0.220 0.000 1.039 67 T CA 1.745 63.950 62.100 0.175 0.000 1.150 67 T CB -0.507 68.429 68.868 0.113 0.000 0.864 67 T HN 0.343 nan 8.240 nan 0.000 0.427 68 T N 1.804 116.433 114.554 0.126 0.000 2.849 68 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 68 T C 2.090 176.929 174.700 0.232 0.000 1.066 68 T CA 1.162 63.325 62.100 0.105 0.000 1.130 68 T CB -0.264 68.644 68.868 0.066 0.000 0.864 68 T HN 0.321 nan 8.240 nan 0.000 0.481 69 Q N 0.487 120.428 119.800 0.234 0.000 2.123 69 Q HA 0.151 4.491 4.340 -0.000 0.000 0.199 69 Q C 2.574 178.704 176.000 0.216 0.000 0.966 69 Q CA 1.256 57.182 55.803 0.206 0.000 0.845 69 Q CB -0.488 28.344 28.738 0.156 0.000 0.907 69 Q HN 0.555 nan 8.270 nan 0.000 0.439 70 A N -0.269 122.710 122.820 0.266 0.000 1.903 70 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 70 A C 1.605 179.342 177.584 0.254 0.000 1.191 70 A CA 1.778 53.962 52.037 0.245 0.000 0.638 70 A CB -1.146 18.040 19.000 0.309 0.000 0.823 70 A HN 0.565 nan 8.150 nan 0.000 0.451 71 W N -0.559 120.806 121.300 0.109 0.000 2.381 71 W HA -0.059 4.601 4.660 -0.000 0.000 0.301 71 W C 2.628 179.281 176.519 0.223 0.000 1.205 71 W CA 1.202 58.654 57.345 0.178 0.000 1.285 71 W CB -0.724 28.813 29.460 0.128 0.000 1.133 71 W HN 0.547 nan 8.180 nan 0.000 0.521 72 Q N 0.469 120.479 119.800 0.351 0.000 2.124 72 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 72 Q C 2.226 178.331 176.000 0.175 0.000 0.977 72 Q CA 1.712 57.657 55.803 0.236 0.000 0.850 72 Q CB -0.151 28.691 28.738 0.173 0.000 0.901 72 Q HN 0.256 nan 8.270 nan 0.000 0.429 73 R N -0.349 120.226 120.500 0.125 0.000 2.081 73 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 73 R C 2.225 178.522 176.300 -0.005 0.000 1.131 73 R CA 1.064 57.194 56.100 0.049 0.000 0.960 73 R CB -0.336 29.975 30.300 0.019 0.000 0.856 73 R HN 0.264 nan 8.270 nan 0.000 0.436 74 A N 0.063 122.856 122.820 -0.046 0.000 2.178 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 74 A C 0.480 177.796 177.584 -0.446 0.000 1.157 74 A CA 1.107 52.963 52.037 -0.302 0.000 0.689 74 A CB -0.086 18.605 19.000 -0.516 0.000 0.787 74 A HN 0.164 nan 8.150 nan 0.000 0.465 80 D N 7.080 127.450 120.400 -0.050 0.000 2.412 80 D HA 0.351 4.991 4.640 -0.000 0.000 0.257 80 D C -0.404 175.840 176.300 -0.093 0.000 1.217 80 D CA 0.540 54.508 54.000 -0.053 0.000 0.897 80 D CB 0.705 41.476 40.800 -0.049 0.000 1.132 80 D HN 0.497 nan 8.370 nan 0.000 0.493 81 I N 3.630 124.145 120.570 -0.092 0.000 2.382 81 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 81 I C -0.531 175.444 176.117 -0.237 0.000 1.002 81 I CA -1.101 60.075 61.300 -0.206 0.000 1.135 81 I CB 1.688 39.559 38.000 -0.215 0.000 1.288 81 I HN 0.011 nan 8.210 nan 0.000 0.448 82 V N 6.916 126.631 119.914 -0.333 0.000 2.531 82 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 82 V C -0.953 174.943 176.094 -0.331 0.000 1.034 82 V CA -0.553 61.630 62.300 -0.195 0.000 0.865 82 V CB 1.909 33.669 31.823 -0.105 0.000 0.995 82 V HN 0.425 nan 8.190 nan 0.000 0.424 83 Y N 5.192 125.488 120.300 -0.007 0.000 2.367 83 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 83 Y C 0.359 176.273 175.900 0.024 0.000 0.979 83 Y CA -0.766 57.337 58.100 0.005 0.000 1.161 83 Y CB 0.973 39.442 38.460 0.016 0.000 1.155 83 Y HN 0.354 nan 8.280 nan 0.000 0.503 84 I N 3.245 123.890 120.570 0.126 0.000 2.330 84 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 84 I C 0.318 176.535 176.117 0.166 0.000 1.001 84 I CA -0.486 60.880 61.300 0.111 0.000 1.193 84 I CB 1.464 39.493 38.000 0.048 0.000 1.345 84 I HN 0.711 nan 8.210 nan 0.000 0.461 85 D N 3.635 124.140 120.400 0.175 0.000 2.182 85 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 85 D C 1.072 177.502 176.300 0.216 0.000 0.986 85 D CA 1.450 55.578 54.000 0.212 0.000 0.847 85 D CB 0.475 41.359 40.800 0.139 0.000 0.942 85 D HN 0.664 nan 8.370 nan 0.000 0.467 89 N N 2.731 121.102 118.700 -0.548 0.000 2.725 89 N HA -0.114 4.626 4.740 -0.000 0.000 0.256 89 N C -0.945 174.443 175.510 -0.203 0.000 1.087 89 N CA 1.264 54.045 53.050 -0.448 0.000 0.690 89 N CB -0.932 37.210 38.487 -0.575 0.000 0.891 89 N HN 0.886 nan 8.380 nan 0.000 0.553 90 A N 0.728 123.460 122.820 -0.147 0.000 2.384 90 A HA 0.745 5.065 4.320 -0.000 0.000 0.312 90 A C 0.478 177.919 177.584 -0.239 0.000 1.113 90 A CA -0.695 51.273 52.037 -0.115 0.000 0.779 90 A CB 1.510 20.545 19.000 0.058 0.000 1.307 90 A HN 0.304 nan 8.150 nan 0.000 0.436 91 R N 0.354 120.748 120.500 -0.176 0.000 2.679 91 R HA 0.205 4.544 4.340 -0.000 0.000 0.269 91 R C 1.695 177.827 176.300 -0.279 0.000 1.076 91 R CA 0.559 56.545 56.100 -0.189 0.000 1.160 91 R CB 0.668 30.906 30.300 -0.103 0.000 1.054 91 R HN 0.942 nan 8.270 nan 0.000 0.507 92 S N 1.414 116.964 115.700 -0.251 0.000 2.389 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.231 92 S C 1.422 175.971 174.600 -0.085 0.000 1.052 92 S CA 2.106 60.189 58.200 -0.196 0.000 1.053 92 S CB -0.125 63.005 63.200 -0.115 0.000 0.886 92 S HN 0.668 nan 8.310 nan 0.000 0.456 93 E N -0.317 119.848 120.200 -0.058 0.000 2.113 93 E HA -0.183 4.167 4.350 -0.000 0.000 0.210 93 E C 2.209 178.826 176.600 0.030 0.000 1.040 93 E CA 2.109 58.503 56.400 -0.010 0.000 0.847 93 E CB -0.485 29.207 29.700 -0.014 0.000 0.755 93 E HN 0.636 nan 8.360 nan 0.000 0.459 94 T N -0.279 114.299 114.554 0.040 0.000 2.821 94 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 94 T C 1.381 176.221 174.700 0.233 0.000 1.046 94 T CA 0.967 63.141 62.100 0.123 0.000 1.139 94 T CB -0.219 68.737 68.868 0.148 0.000 0.871 94 T HN 0.185 nan 8.240 nan 0.000 0.454 95 Y N 0.581 120.864 120.300 -0.028 0.000 2.286 95 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 95 Y C 2.200 178.069 175.900 -0.051 0.000 1.124 95 Y CA -0.560 57.513 58.100 -0.044 0.000 1.178 95 Y CB -0.741 37.680 38.460 -0.065 0.000 1.010 95 Y HN 0.104 nan 8.280 nan 0.000 0.536 96 L N -0.752 120.545 121.223 0.124 0.000 2.093 96 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 96 L C 2.179 179.082 176.870 0.055 0.000 1.085 96 L CA 1.558 56.431 54.840 0.055 0.000 0.755 96 L CB -1.267 40.816 42.059 0.041 0.000 0.904 96 L HN 0.145 nan 8.230 nan 0.000 0.435 97 S N -0.225 115.512 115.700 0.062 0.000 2.383 97 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 97 S C 1.979 176.603 174.600 0.040 0.000 1.026 97 S CA 0.766 58.998 58.200 0.052 0.000 0.981 97 S CB -0.149 63.081 63.200 0.051 0.000 0.818 97 S HN 0.359 nan 8.310 nan 0.000 0.472 98 L N 0.561 121.803 121.223 0.031 0.000 2.275 98 L HA -0.005 4.335 4.340 -0.000 0.000 0.215 98 L C 1.948 178.809 176.870 -0.015 0.000 1.119 98 L CA 0.794 55.632 54.840 -0.003 0.000 0.790 98 L CB -0.268 41.764 42.059 -0.044 0.000 0.919 98 L HN 0.331 nan 8.230 nan 0.000 0.443 99 I N -0.929 119.639 120.570 -0.004 0.000 2.270 99 I HA -0.157 4.013 4.170 -0.000 0.000 0.239 99 I C 2.636 178.786 176.117 0.056 0.000 1.080 99 I CA 0.943 62.242 61.300 -0.002 0.000 1.383 99 I CB -0.271 37.709 38.000 -0.033 0.000 1.097 99 I HN 0.118 nan 8.210 nan 0.000 0.420 100 A N 0.729 123.597 122.820 0.081 0.000 2.024 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 100 A C 2.410 180.040 177.584 0.077 0.000 1.164 100 A CA 1.734 53.833 52.037 0.103 0.000 0.643 100 A CB -0.736 18.325 19.000 0.101 0.000 0.806 100 A HN 0.475 nan 8.150 nan 0.000 0.451 101 A N -0.658 122.195 122.820 0.055 0.000 1.972 101 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 101 A C 1.243 178.855 177.584 0.047 0.000 1.169 101 A CA 1.010 53.074 52.037 0.044 0.000 0.635 101 A CB -0.198 18.820 19.000 0.030 0.000 0.810 101 A HN 0.525 nan 8.150 nan 0.000 0.446 102 Q N 0.959 120.790 119.800 0.051 0.000 2.963 102 Q HA 0.137 4.477 4.340 -0.000 0.000 0.262 102 Q C 0.565 176.622 176.000 0.095 0.000 1.318 102 Q CA 0.633 56.467 55.803 0.052 0.000 1.089 102 Q CB -0.647 28.106 28.738 0.024 0.000 1.424 102 Q HN 0.593 nan 8.270 nan 0.000 0.560 103 T N -2.931 111.686 114.554 0.105 0.000 3.148 103 T HA 0.057 4.407 4.350 -0.000 0.000 0.253 103 T C 0.825 175.653 174.700 0.214 0.000 1.134 103 T CA 0.342 62.529 62.100 0.146 0.000 1.051 103 T CB 0.193 69.114 68.868 0.088 0.000 0.959 103 T HN 0.318 nan 8.240 nan 0.000 0.525 104 E N 0.493 120.806 120.200 0.189 0.000 2.501 104 E HA 0.255 4.605 4.350 -0.000 0.000 0.201 104 E C -0.507 176.213 176.600 0.199 0.000 1.016 104 E CA -0.089 56.456 56.400 0.242 0.000 0.920 104 E CB 1.222 31.002 29.700 0.135 0.000 1.023 104 E HN 0.328 nan 8.360 nan 0.000 0.474 105 V N 1.867 121.832 119.914 0.085 0.000 2.417 105 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 105 V C 1.164 177.017 176.094 -0.401 0.000 1.024 105 V CA -0.100 62.131 62.300 -0.115 0.000 0.861 105 V CB 1.853 33.639 31.823 -0.062 0.000 0.985 105 V HN 0.124 nan 8.190 nan 0.000 0.436 106 Q N 3.672 123.035 119.800 -0.729 0.000 2.049 106 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 106 Q C 0.803 176.549 176.000 -0.422 0.000 0.971 106 Q CA 1.381 56.518 55.803 -1.109 0.000 0.833 106 Q CB 0.328 28.449 28.738 -1.029 0.000 0.896 106 Q HN 0.841 nan 8.270 nan 0.000 0.434 107 S N -0.656 114.913 115.700 -0.219 0.000 2.521 107 S HA 0.678 5.148 4.470 -0.000 0.000 0.295 107 S C -0.766 173.824 174.600 -0.016 0.000 1.098 107 S CA -0.876 57.285 58.200 -0.064 0.000 0.999 107 S CB 2.159 65.393 63.200 0.057 0.000 1.034 107 S HN 0.179 nan 8.310 nan 0.000 0.483 111 V N 2.010 121.725 119.914 -0.332 0.000 2.350 111 V HA 0.929 5.049 4.120 -0.000 0.000 0.285 111 V C 0.436 176.396 176.094 -0.222 0.000 1.014 111 V CA 0.161 62.290 62.300 -0.285 0.000 0.831 111 V CB 0.998 32.649 31.823 -0.288 0.000 1.000 111 V HN 0.983 nan 8.190 nan 0.000 0.433 112 G N 3.690 112.383 108.800 -0.179 0.000 2.694 112 G HA2 0.509 4.469 3.960 -0.000 0.000 0.246 112 G HA3 0.509 4.469 3.960 -0.000 0.000 0.246 112 G C -1.164 173.685 174.900 -0.086 0.000 1.205 112 G CA -0.598 44.456 45.100 -0.077 0.000 0.891 112 G HN 0.613 nan 8.290 nan 0.000 0.515 113 H N -0.130 119.094 119.070 0.256 0.000 2.731 113 H HA 0.426 4.982 4.556 -0.000 0.000 0.368 113 H C -0.522 174.804 175.328 -0.003 0.000 1.168 113 H CA -0.687 55.462 56.048 0.169 0.000 1.181 113 H CB 1.848 31.767 29.762 0.262 0.000 1.743 113 H HN 0.370 nan 8.280 nan 0.000 0.547 114 N N 1.409 120.173 118.700 0.107 0.000 2.445 114 N HA 0.048 4.788 4.740 -0.000 0.000 0.264 114 N C -1.221 174.306 175.510 0.028 0.000 1.227 114 N CA -1.462 51.596 53.050 0.012 0.000 0.963 114 N CB 0.974 39.467 38.487 0.009 0.000 1.188 114 N HN 0.515 nan 8.380 nan 0.000 0.491 115 P HA -0.052 nan 4.420 nan 0.000 0.226 115 P C 0.072 177.309 177.300 -0.105 0.000 1.153 115 P CA 0.721 63.793 63.100 -0.048 0.000 0.777 115 P CB -0.060 31.613 31.700 -0.046 0.000 0.794 119 A N 0.841 123.649 122.820 -0.020 0.000 1.908 119 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 119 A C 2.120 179.688 177.584 -0.028 0.000 1.181 119 A CA 2.360 54.379 52.037 -0.030 0.000 0.627 119 A CB -0.864 18.089 19.000 -0.079 0.000 0.818 119 A HN 0.330 nan 8.150 nan 0.000 0.445 120 T N 0.397 114.920 114.554 -0.051 0.000 2.643 120 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 120 T C 1.880 176.577 174.700 -0.005 0.000 1.045 120 T CA 1.189 63.272 62.100 -0.028 0.000 1.155 120 T CB -0.504 68.365 68.868 0.002 0.000 0.863 120 T HN 0.321 nan 8.240 nan 0.000 0.420 121 L N 1.173 122.424 121.223 0.047 0.000 2.021 121 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 121 L C 2.573 179.494 176.870 0.085 0.000 1.074 121 L CA 2.045 56.949 54.840 0.107 0.000 0.760 121 L CB -0.602 41.654 42.059 0.327 0.000 0.889 121 L HN 0.439 nan 8.230 nan 0.000 0.433 122 E N -0.121 120.131 120.200 0.086 0.000 2.204 122 E HA -0.091 4.258 4.350 -0.000 0.000 0.194 122 E C 1.080 177.704 176.600 0.040 0.000 0.989 122 E CA 0.527 56.964 56.400 0.062 0.000 0.824 122 E CB 0.125 29.858 29.700 0.055 0.000 0.756 122 E HN 0.577 nan 8.360 nan 0.000 0.477 126 G N 3.229 112.063 108.800 0.057 0.000 2.662 126 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 126 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 126 G C 0.231 175.134 174.900 0.005 0.000 1.271 126 G CA 0.153 45.269 45.100 0.026 0.000 0.816 126 G HN 0.772 nan 8.290 nan 0.000 0.608 127 E N -0.399 119.777 120.200 -0.040 0.000 2.110 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 127 E C 1.340 177.848 176.600 -0.152 0.000 0.988 127 E CA 1.599 57.925 56.400 -0.123 0.000 0.804 127 E CB -0.048 29.539 29.700 -0.189 0.000 0.745 127 E HN 0.442 nan 8.360 nan 0.000 0.458 128 D N 1.010 121.359 120.400 -0.084 0.000 2.123 128 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 128 D C 1.977 178.284 176.300 0.012 0.000 0.976 128 D CA 0.633 54.607 54.000 -0.044 0.000 0.831 128 D CB -0.110 40.676 40.800 -0.023 0.000 0.974 128 D HN 0.169 nan 8.370 nan 0.000 0.469 129 L N 1.118 122.353 121.223 0.020 0.000 2.313 129 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 129 L C 1.964 178.860 176.870 0.043 0.000 1.119 129 L CA 0.490 55.351 54.840 0.036 0.000 0.809 129 L CB -0.161 41.925 42.059 0.043 0.000 0.933 129 L HN 0.050 nan 8.230 nan 0.000 0.449 130 L N -0.152 121.107 121.223 0.059 0.000 2.005 130 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 130 L C 2.481 179.425 176.870 0.123 0.000 1.072 130 L CA 1.918 56.810 54.840 0.087 0.000 0.744 130 L CB -1.231 40.904 42.059 0.126 0.000 0.895 130 L HN 0.297 nan 8.230 nan 0.000 0.433 131 H N -0.141 118.912 119.070 -0.028 0.000 2.389 131 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 131 H C 2.113 177.411 175.328 -0.049 0.000 1.081 131 H CA 1.405 57.431 56.048 -0.036 0.000 1.345 131 H CB -0.178 29.572 29.762 -0.019 0.000 1.393 131 H HN 0.453 nan 8.280 nan 0.000 0.520 132 A N 0.058 122.927 122.820 0.082 0.000 1.970 132 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 132 A C 2.454 180.021 177.584 -0.028 0.000 1.170 132 A CA 1.269 53.319 52.037 0.021 0.000 0.645 132 A CB -0.543 18.473 19.000 0.025 0.000 0.816 132 A HN 0.433 nan 8.150 nan 0.000 0.447 133 A N -0.672 122.119 122.820 -0.049 0.000 1.878 133 A HA 0.388 4.708 4.320 -0.000 0.000 0.213 133 A C 0.947 178.386 177.584 -0.242 0.000 1.192 133 A CA 0.558 52.519 52.037 -0.126 0.000 0.619 133 A CB -0.150 18.782 19.000 -0.114 0.000 0.837 133 A HN 0.360 nan 8.150 nan 0.000 0.446 134 L N 0.438 121.525 121.223 -0.228 0.000 2.387 134 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 134 L C -2.140 174.613 176.870 -0.195 0.000 1.050 134 L CA -1.696 52.973 54.840 -0.284 0.000 0.922 134 L CB 1.578 43.451 42.059 -0.311 0.000 1.280 134 L HN 0.140 nan 8.230 nan 0.000 0.449 135 P HA -0.103 nan 4.420 nan 0.000 0.213 135 P C 1.162 178.340 177.300 -0.202 0.000 1.170 135 P CA 0.951 63.943 63.100 -0.180 0.000 0.889 135 P CB 0.267 31.894 31.700 -0.121 0.000 0.782 136 S N -1.606 114.007 115.700 -0.145 0.000 2.679 136 S HA 0.536 5.006 4.470 -0.000 0.000 0.233 136 S C 0.885 175.434 174.600 -0.085 0.000 0.951 136 S CA 0.024 58.158 58.200 -0.110 0.000 0.973 136 S CB -0.992 62.165 63.200 -0.072 0.000 0.778 136 S HN 0.444 nan 8.310 nan 0.000 0.477 137 G N 1.088 109.825 108.800 -0.105 0.000 2.447 137 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 137 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 137 G C -1.085 173.809 174.900 -0.011 0.000 1.261 137 G CA -0.831 44.251 45.100 -0.029 0.000 1.000 137 G HN 0.356 nan 8.290 nan 0.000 0.515 138 F N 3.579 123.514 119.950 -0.025 0.000 2.334 138 F HA 0.617 5.144 4.527 -0.000 0.000 0.367 138 F C -1.597 174.229 175.800 0.043 0.000 1.115 138 F CA -2.116 55.905 58.000 0.036 0.000 1.116 138 F CB 1.445 40.494 39.000 0.082 0.000 1.230 138 F HN 0.345 nan 8.300 nan 0.000 0.484 139 P HA 0.219 nan 4.420 nan 0.000 0.278 139 P C -0.682 176.752 177.300 0.223 0.000 1.258 139 P CA -0.476 62.723 63.100 0.165 0.000 0.811 139 P CB 0.470 32.222 31.700 0.087 0.000 1.063 140 T N -2.735 111.893 114.554 0.124 0.000 2.940 140 T HA 0.133 4.483 4.350 -0.000 0.000 0.309 140 T C 0.716 175.488 174.700 0.121 0.000 1.056 140 T CA 0.238 62.377 62.100 0.063 0.000 1.137 140 T CB -0.322 68.585 68.868 0.065 0.000 0.976 140 T HN 0.537 nan 8.240 nan 0.000 0.547 141 S N 1.356 117.126 115.700 0.116 0.000 3.445 141 S HA -0.136 4.334 4.470 -0.000 0.000 0.319 141 S C 0.735 175.460 174.600 0.210 0.000 1.209 141 S CA 0.663 58.966 58.200 0.172 0.000 0.934 141 S CB -1.681 61.620 63.200 0.170 0.000 0.999 141 S HN 1.532 nan 8.310 nan 0.000 0.582 142 G N 0.527 109.487 108.800 0.265 0.000 2.432 142 G HA2 0.516 4.476 3.960 -0.000 0.000 0.257 142 G HA3 0.516 4.476 3.960 -0.000 0.000 0.257 142 G C -0.790 174.167 174.900 0.095 0.000 1.238 142 G CA -0.368 44.882 45.100 0.250 0.000 0.838 142 G HN 0.628 nan 8.290 nan 0.000 0.547 143 L N 2.379 123.392 121.223 -0.349 0.000 2.377 143 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 143 L C 0.237 176.537 176.870 -0.950 0.000 0.991 143 L CA -0.672 53.958 54.840 -0.349 0.000 0.851 143 L CB 1.339 43.400 42.059 0.003 0.000 1.218 143 L HN 0.642 nan 8.230 nan 0.000 0.420 144 A N 5.133 127.550 122.820 -0.671 0.000 2.260 144 A HA 0.704 5.024 4.320 -0.000 0.000 0.308 144 A C -0.839 176.589 177.584 -0.260 0.000 1.254 144 A CA -0.468 51.216 52.037 -0.588 0.000 0.874 144 A CB 0.677 19.639 19.000 -0.063 0.000 1.153 144 A HN 0.465 nan 8.150 nan 0.000 0.527 145 V N 4.339 124.099 119.914 -0.257 0.000 2.347 145 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 145 V C -0.481 175.494 176.094 -0.198 0.000 1.021 145 V CA -0.167 61.956 62.300 -0.295 0.000 0.847 145 V CB 0.636 32.231 31.823 -0.381 0.000 0.990 145 V HN 0.726 nan 8.190 nan 0.000 0.444 146 L N 4.293 125.370 121.223 -0.243 0.000 2.362 146 L HA 0.621 4.961 4.340 -0.000 0.000 0.275 146 L C -0.490 176.441 176.870 0.100 0.000 0.998 146 L CA -0.335 54.481 54.840 -0.040 0.000 0.820 146 L CB 1.943 43.967 42.059 -0.058 0.000 1.270 146 L HN 0.441 nan 8.230 nan 0.000 0.415 147 D N 1.831 122.343 120.400 0.186 0.000 2.177 147 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 147 D C -0.073 176.324 176.300 0.162 0.000 1.063 147 D CA -0.333 53.769 54.000 0.170 0.000 0.867 147 D CB 1.495 42.343 40.800 0.080 0.000 1.168 147 D HN 0.456 nan 8.370 nan 0.000 0.445 159 W N 1.346 122.651 121.300 0.008 0.000 2.231 159 W HA 0.085 4.745 4.660 -0.000 0.000 0.341 159 W C 0.898 177.422 176.519 0.008 0.000 1.298 159 W CA 0.280 57.627 57.345 0.005 0.000 1.266 159 W CB 0.335 29.799 29.460 0.006 0.000 1.172 159 W HN -0.053 nan 8.180 nan 0.000 0.568 160 R N 2.905 123.569 120.500 0.273 0.000 2.388 160 R HA 0.349 4.689 4.340 -0.000 0.000 0.314 160 R C -1.150 175.241 176.300 0.152 0.000 0.959 160 R CA -1.121 55.073 56.100 0.157 0.000 0.851 160 R CB 0.617 30.973 30.300 0.093 0.000 1.168 160 R HN 0.430 nan 8.270 nan 0.000 0.472 161 L N 6.406 127.705 121.223 0.128 0.000 2.530 161 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 161 L C 0.467 177.390 176.870 0.089 0.000 1.141 161 L CA 0.717 55.620 54.840 0.106 0.000 0.905 161 L CB 0.412 42.542 42.059 0.118 0.000 1.202 161 L HN 0.824 nan 8.230 nan 0.000 0.473 162 I N 2.441 123.050 120.570 0.065 0.000 2.867 162 I HA 0.140 4.310 4.170 -0.000 0.000 0.265 162 I C 0.254 176.425 176.117 0.091 0.000 1.162 162 I CA 0.505 61.847 61.300 0.071 0.000 1.471 162 I CB 0.064 38.100 38.000 0.059 0.000 1.123 162 I HN 0.647 nan 8.210 nan 0.000 0.440 163 D N -1.237 119.209 120.400 0.076 0.000 2.692 163 D HA 0.348 4.988 4.640 -0.000 0.000 0.290 163 D C -1.848 174.520 176.300 0.114 0.000 1.281 163 D CA -0.363 53.707 54.000 0.117 0.000 0.804 163 D CB 2.108 43.002 40.800 0.158 0.000 1.331 163 D HN -0.202 nan 8.370 nan 0.000 0.432 164 F N 1.425 121.392 119.950 0.029 0.000 2.787 164 F HA 0.442 4.969 4.527 -0.000 0.000 0.340 164 F C -1.317 174.496 175.800 0.021 0.000 1.232 164 F CA -0.563 57.430 58.000 -0.012 0.000 1.051 164 F CB 0.958 39.911 39.000 -0.078 0.000 1.330 164 F HN 0.211 nan 8.300 nan 0.000 0.522 165 L N 4.800 126.035 121.223 0.020 0.000 2.360 165 L HA 0.950 5.290 4.340 -0.000 0.000 0.271 165 L C -0.249 176.741 176.870 0.201 0.000 1.057 165 L CA -0.925 53.998 54.840 0.138 0.000 0.803 165 L CB 1.597 43.731 42.059 0.126 0.000 1.207 165 L HN 0.730 nan 8.230 nan 0.000 0.445 166 A N 2.616 125.549 122.820 0.189 0.000 2.594 166 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 166 A C -2.772 174.882 177.584 0.117 0.000 1.056 166 A CA -0.897 51.246 52.037 0.177 0.000 0.693 166 A CB 1.024 20.132 19.000 0.180 0.000 1.278 166 A HN 0.496 nan 8.150 nan 0.000 0.408 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.147 63.100 0.078 0.000 0.800 167 P CB 0.000 31.749 31.700 0.081 0.000 0.726