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 3fg9_1_C DATA FIRST_RESID 4 DATA SEQUENCE QKXQEPLVYR RILLTVDEDD NTSSERAFRY ATTLAHDYDV PLGICSVLES DATA SEQUENCE EDINIFDSLT PSKIQAKRKH VEDVVAEYVQ LAEQRGVNQV EPLVYEGGDV DATA SEQUENCE DDVILEQVIP EFKPDLLVTG ADTEFPHSKI AGAIGPRLAR KAPISVIVVR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 4 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 4 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 8 E N 3.896 124.078 120.200 -0.030 0.000 2.376 8 E HA 0.231 4.580 4.350 -0.000 0.000 0.266 8 E C -2.215 174.354 176.600 -0.052 0.000 1.009 8 E CA -1.238 55.139 56.400 -0.037 0.000 0.902 8 E CB 0.643 30.318 29.700 -0.042 0.000 0.972 8 E HN -0.114 nan 8.360 nan 0.000 0.439 9 P HA 0.015 nan 4.420 nan 0.000 0.265 9 P C -1.051 176.177 177.300 -0.120 0.000 1.187 9 P CA 0.160 63.218 63.100 -0.069 0.000 0.766 9 P CB 0.362 32.033 31.700 -0.048 0.000 0.820 10 L N 3.789 124.912 121.223 -0.166 0.000 2.294 10 L HA 0.478 4.817 4.340 -0.000 0.000 0.283 10 L C -1.231 175.410 176.870 -0.383 0.000 1.015 10 L CA -0.677 53.999 54.840 -0.274 0.000 0.831 10 L CB 1.045 42.924 42.059 -0.301 0.000 1.217 10 L HN 0.036 nan 8.230 nan 0.000 0.420 11 V N 4.882 124.548 119.914 -0.413 0.000 2.443 11 V HA 0.301 4.421 4.120 -0.000 0.000 0.293 11 V C -0.650 175.214 176.094 -0.384 0.000 1.021 11 V CA -0.671 61.316 62.300 -0.521 0.000 0.848 11 V CB 1.306 32.801 31.823 -0.547 0.000 0.998 11 V HN 0.474 nan 8.190 nan 0.000 0.424 12 Y N 4.628 124.801 120.300 -0.212 0.000 2.702 12 Y HA 0.137 4.687 4.550 -0.000 0.000 0.336 12 Y C 1.624 177.463 175.900 -0.102 0.000 1.235 12 Y CA 0.103 58.133 58.100 -0.116 0.000 1.492 12 Y CB 0.580 38.998 38.460 -0.070 0.000 1.308 12 Y HN 0.498 nan 8.280 nan 0.000 0.589 13 R N 1.740 122.299 120.500 0.099 0.000 2.189 13 R HA 0.185 4.525 4.340 -0.000 0.000 0.203 13 R C -0.146 176.169 176.300 0.024 0.000 1.012 13 R CA 0.432 56.548 56.100 0.027 0.000 1.015 13 R CB 0.112 30.408 30.300 -0.007 0.000 0.938 13 R HN 0.630 nan 8.270 nan 0.000 0.472 14 R N 0.731 121.257 120.500 0.043 0.000 2.549 14 R HA 0.359 4.699 4.340 -0.000 0.000 0.291 14 R C -1.076 175.305 176.300 0.135 0.000 1.164 14 R CA -0.486 55.626 56.100 0.021 0.000 0.973 14 R CB 1.780 31.969 30.300 -0.186 0.000 1.210 14 R HN -0.132 nan 8.270 nan 0.000 0.422 15 I N 4.110 124.809 120.570 0.214 0.000 2.336 15 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 15 I C -0.298 175.943 176.117 0.205 0.000 0.991 15 I CA -1.027 60.358 61.300 0.141 0.000 1.227 15 I CB 1.308 39.328 38.000 0.034 0.000 1.366 15 I HN 0.448 nan 8.210 nan 0.000 0.466 16 L N 7.841 129.127 121.223 0.104 0.000 2.294 16 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 16 L C -0.959 175.869 176.870 -0.069 0.000 1.015 16 L CA -0.494 54.323 54.840 -0.038 0.000 0.831 16 L CB 1.310 43.379 42.059 0.016 0.000 1.217 16 L HN 0.499 nan 8.230 nan 0.000 0.420 17 L N 4.980 126.139 121.223 -0.107 0.000 2.264 17 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 17 L C -0.284 176.537 176.870 -0.081 0.000 1.044 17 L CA 0.459 55.248 54.840 -0.084 0.000 0.807 17 L CB 1.390 43.390 42.059 -0.099 0.000 1.192 17 L HN 0.691 nan 8.230 nan 0.000 0.425 18 T N 5.476 120.008 114.554 -0.037 0.000 2.795 18 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 18 T C -0.451 174.270 174.700 0.035 0.000 0.980 18 T CA -0.312 61.799 62.100 0.017 0.000 1.012 18 T CB 1.222 70.125 68.868 0.058 0.000 0.936 18 T HN 0.607 nan 8.240 nan 0.000 0.457 19 V N 0.806 120.764 119.914 0.073 0.000 3.040 19 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 19 V C -0.930 175.235 176.094 0.118 0.000 1.115 19 V CA -1.225 61.103 62.300 0.047 0.000 0.998 19 V CB 2.257 34.059 31.823 -0.035 0.000 1.042 19 V HN 0.827 nan 8.190 nan 0.000 0.433 20 D N 1.146 121.523 120.400 -0.038 0.000 2.627 20 D HA 0.336 4.976 4.640 -0.000 0.000 0.259 20 D C 0.840 177.100 176.300 -0.067 0.000 1.164 20 D CA 0.103 54.017 54.000 -0.144 0.000 1.087 20 D CB 0.551 41.053 40.800 -0.496 0.000 1.217 20 D HN 0.662 nan 8.370 nan 0.000 0.630 21 E N -0.454 119.654 120.200 -0.154 0.000 2.435 21 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 21 E C -0.545 175.967 176.600 -0.147 0.000 1.029 21 E CA 0.127 56.373 56.400 -0.258 0.000 0.865 21 E CB -0.324 29.044 29.700 -0.554 0.000 0.833 21 E HN 0.451 nan 8.360 nan 0.000 0.510 22 D N 1.433 121.781 120.400 -0.086 0.000 2.256 22 D HA 0.112 4.752 4.640 -0.000 0.000 0.250 22 D C -1.177 175.117 176.300 -0.010 0.000 1.093 22 D CA -0.431 53.545 54.000 -0.040 0.000 0.882 22 D CB 1.044 41.815 40.800 -0.047 0.000 1.185 22 D HN -0.142 nan 8.370 nan 0.000 0.437 23 D N 2.299 122.695 120.400 -0.008 0.000 2.454 23 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 23 D C -1.039 175.266 176.300 0.008 0.000 1.081 23 D CA -0.521 53.478 54.000 -0.001 0.000 0.864 23 D CB -0.080 40.699 40.800 -0.035 0.000 1.040 23 D HN 0.496 nan 8.370 nan 0.000 0.517 24 N N -0.342 118.371 118.700 0.023 0.000 2.761 24 N HA 0.300 5.040 4.740 -0.000 0.000 0.283 24 N C 0.997 176.526 175.510 0.032 0.000 1.377 24 N CA -0.548 52.514 53.050 0.018 0.000 0.791 24 N CB 0.373 38.864 38.487 0.007 0.000 1.540 24 N HN 0.003 nan 8.380 nan 0.000 0.539 25 T N -2.966 111.604 114.554 0.026 0.000 2.788 25 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 25 T C 1.715 176.441 174.700 0.044 0.000 1.044 25 T CA 1.751 63.872 62.100 0.034 0.000 1.139 25 T CB -0.946 67.936 68.868 0.024 0.000 0.867 25 T HN 0.625 nan 8.240 nan 0.000 0.454 26 S N 2.473 118.193 115.700 0.033 0.000 2.383 26 S HA -0.135 4.334 4.470 -0.000 0.000 0.227 26 S C 2.402 177.035 174.600 0.056 0.000 1.026 26 S CA 1.266 59.486 58.200 0.034 0.000 0.981 26 S CB -0.986 62.223 63.200 0.015 0.000 0.818 26 S HN 0.779 nan 8.310 nan 0.000 0.472 27 S N 1.701 117.439 115.700 0.064 0.000 2.383 27 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 27 S C 1.970 176.670 174.600 0.166 0.000 1.026 27 S CA 1.028 59.287 58.200 0.098 0.000 0.981 27 S CB -0.744 62.519 63.200 0.104 0.000 0.818 27 S HN 0.707 nan 8.310 nan 0.000 0.472 28 E N 1.590 121.881 120.200 0.153 0.000 2.051 28 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 28 E C 2.359 179.086 176.600 0.212 0.000 0.991 28 E CA 0.939 57.456 56.400 0.195 0.000 0.799 28 E CB -0.145 29.630 29.700 0.125 0.000 0.748 28 E HN 0.567 nan 8.360 nan 0.000 0.449 29 R N 0.083 120.668 120.500 0.141 0.000 2.096 29 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 29 R C 2.465 178.854 176.300 0.148 0.000 1.127 29 R CA 1.046 57.221 56.100 0.126 0.000 0.968 29 R CB -0.306 30.040 30.300 0.077 0.000 0.861 29 R HN 0.189 nan 8.270 nan 0.000 0.440 30 A N 0.964 123.865 122.820 0.135 0.000 1.877 30 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 30 A C 1.964 179.628 177.584 0.133 0.000 1.186 30 A CA 1.249 53.363 52.037 0.128 0.000 0.620 30 A CB -0.662 18.385 19.000 0.079 0.000 0.822 30 A HN 0.376 nan 8.150 nan 0.000 0.443 31 F N 0.719 120.672 119.950 0.006 0.000 2.102 31 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 31 F C 2.371 178.192 175.800 0.035 0.000 1.105 31 F CA 1.964 59.949 58.000 -0.024 0.000 1.239 31 F CB -0.268 38.751 39.000 0.032 0.000 0.991 31 F HN 0.119 nan 8.300 nan 0.000 0.474 32 R N -1.402 119.133 120.500 0.057 0.000 2.096 32 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 32 R C 2.164 178.441 176.300 -0.037 0.000 1.127 32 R CA 1.763 57.846 56.100 -0.028 0.000 0.968 32 R CB -0.970 29.396 30.300 0.111 0.000 0.861 32 R HN 0.433 nan 8.270 nan 0.000 0.440 33 Y N 1.213 121.479 120.300 -0.058 0.000 2.163 33 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 33 Y C 2.256 178.117 175.900 -0.065 0.000 1.136 33 Y CA 1.129 59.208 58.100 -0.036 0.000 1.147 33 Y CB -0.552 37.904 38.460 -0.008 0.000 0.987 33 Y HN 0.032 nan 8.280 nan 0.000 0.509 34 A N -0.461 122.212 122.820 -0.245 0.000 1.902 34 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 34 A C 2.287 179.668 177.584 -0.339 0.000 1.181 34 A CA 2.705 54.551 52.037 -0.318 0.000 0.623 34 A CB -1.514 17.370 19.000 -0.192 0.000 0.818 34 A HN 0.606 nan 8.150 nan 0.000 0.443 35 T N -3.755 110.543 114.554 -0.425 0.000 2.951 35 T HA -0.073 4.276 4.350 -0.000 0.000 0.268 35 T C 1.765 176.344 174.700 -0.202 0.000 1.073 35 T CA 1.801 63.680 62.100 -0.367 0.000 1.134 35 T CB -0.757 67.752 68.868 -0.598 0.000 0.884 35 T HN 0.303 nan 8.240 nan 0.000 0.479 36 T N 2.175 116.607 114.554 -0.204 0.000 2.737 36 T HA 0.119 4.469 4.350 -0.000 0.000 0.265 36 T C 1.808 176.463 174.700 -0.075 0.000 1.038 36 T CA 1.073 63.111 62.100 -0.102 0.000 1.144 36 T CB -0.513 68.320 68.868 -0.059 0.000 0.866 36 T HN 0.291 nan 8.240 nan 0.000 0.434 37 L N 0.727 121.827 121.223 -0.205 0.000 1.989 37 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 37 L C 2.764 179.675 176.870 0.068 0.000 1.071 37 L CA 1.773 56.577 54.840 -0.060 0.000 0.749 37 L CB -0.570 41.305 42.059 -0.307 0.000 0.890 37 L HN 0.289 nan 8.230 nan 0.000 0.431 38 A N -1.303 121.506 122.820 -0.018 0.000 1.933 38 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 38 A C 2.278 179.892 177.584 0.050 0.000 1.175 38 A CA 1.767 53.822 52.037 0.029 0.000 0.628 38 A CB -1.042 17.955 19.000 -0.005 0.000 0.814 38 A HN 0.731 nan 8.150 nan 0.000 0.444 39 H N -0.223 118.815 119.070 -0.054 0.000 2.299 39 H HA -0.120 4.436 4.556 -0.000 0.000 0.302 39 H C 1.269 176.552 175.328 -0.075 0.000 1.078 39 H CA 1.835 57.851 56.048 -0.054 0.000 1.323 39 H CB -0.111 29.609 29.762 -0.069 0.000 1.381 39 H HN 0.362 nan 8.280 nan 0.000 0.498 40 D N -0.123 120.231 120.400 -0.077 0.000 2.178 40 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 40 D C 1.301 177.348 176.300 -0.422 0.000 0.974 40 D CA 1.078 54.903 54.000 -0.292 0.000 0.841 40 D CB -0.246 40.331 40.800 -0.370 0.000 0.953 40 D HN 0.483 nan 8.370 nan 0.000 0.478 41 Y N -0.192 120.066 120.300 -0.070 0.000 2.467 41 Y HA 0.131 4.681 4.550 -0.000 0.000 0.250 41 Y C 0.052 175.915 175.900 -0.062 0.000 1.155 41 Y CA -0.395 57.672 58.100 -0.055 0.000 1.249 41 Y CB 0.442 38.885 38.460 -0.028 0.000 1.146 41 Y HN -0.223 nan 8.280 nan 0.000 0.524 42 D N 0.882 121.297 120.400 0.025 0.000 2.828 42 D HA -0.133 4.506 4.640 -0.000 0.000 0.241 42 D C -0.945 175.377 176.300 0.037 0.000 1.142 42 D CA 0.783 54.780 54.000 -0.005 0.000 0.755 42 D CB -0.914 39.864 40.800 -0.036 0.000 1.014 42 D HN 0.164 nan 8.370 nan 0.000 0.420 43 V N -1.672 118.276 119.914 0.056 0.000 2.914 43 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 43 V C -2.446 173.686 176.094 0.064 0.000 1.084 43 V CA -2.022 60.312 62.300 0.055 0.000 0.963 43 V CB 2.155 34.015 31.823 0.062 0.000 1.025 43 V HN -0.000 nan 8.190 nan 0.000 0.432 44 P HA 0.501 nan 4.420 nan 0.000 0.274 44 P C -1.123 176.300 177.300 0.205 0.000 1.231 44 P CA -0.202 62.975 63.100 0.128 0.000 0.790 44 P CB 0.776 32.548 31.700 0.121 0.000 0.951 45 L N 1.770 123.119 121.223 0.210 0.000 2.385 45 L HA 0.790 5.129 4.340 -0.000 0.000 0.273 45 L C -0.314 176.590 176.870 0.057 0.000 0.990 45 L CA -0.249 54.679 54.840 0.147 0.000 0.821 45 L CB 1.618 43.699 42.059 0.037 0.000 1.279 45 L HN 0.497 nan 8.230 nan 0.000 0.412 46 G N 5.191 113.832 108.800 -0.266 0.000 2.452 46 G HA2 0.675 4.635 3.960 -0.000 0.000 0.324 46 G HA3 0.675 4.635 3.960 -0.000 0.000 0.324 46 G C -1.242 173.438 174.900 -0.368 0.000 1.214 46 G CA -0.481 44.225 45.100 -0.655 0.000 0.947 46 G HN 0.580 nan 8.290 nan 0.000 0.478 47 I N 1.688 122.131 120.570 -0.212 0.000 2.411 47 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 47 I C 0.157 176.232 176.117 -0.070 0.000 1.012 47 I CA -0.724 60.510 61.300 -0.110 0.000 1.119 47 I CB 1.597 39.589 38.000 -0.014 0.000 1.261 47 I HN 0.652 nan 8.210 nan 0.000 0.448 48 C N 3.158 122.419 119.300 -0.065 0.000 2.435 48 C HA 0.912 5.371 4.460 -0.000 0.000 0.333 48 C C 0.010 175.039 174.990 0.066 0.000 1.202 48 C CA -0.358 58.662 59.018 0.003 0.000 1.830 48 C CB 1.417 29.132 27.740 -0.043 0.000 2.326 48 C HN 0.781 nan 8.230 nan 0.000 0.507 49 S N 0.747 116.514 115.700 0.112 0.000 2.651 49 S HA 0.845 5.314 4.470 -0.000 0.000 0.279 49 S C -1.562 173.102 174.600 0.105 0.000 1.148 49 S CA -0.406 57.894 58.200 0.168 0.000 0.837 49 S CB 1.839 65.172 63.200 0.222 0.000 1.138 49 S HN 1.121 nan 8.310 nan 0.000 0.478 50 V N 3.459 123.393 119.914 0.033 0.000 2.443 50 V HA 0.470 4.590 4.120 -0.000 0.000 0.293 50 V C -0.497 175.649 176.094 0.086 0.000 1.021 50 V CA -0.650 61.629 62.300 -0.035 0.000 0.848 50 V CB 1.167 32.824 31.823 -0.278 0.000 0.998 50 V HN 0.755 nan 8.190 nan 0.000 0.424 51 L N 3.009 124.270 121.223 0.064 0.000 2.418 51 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 51 L C 0.627 177.378 176.870 -0.198 0.000 1.143 51 L CA -0.279 54.552 54.840 -0.014 0.000 0.809 51 L CB 0.837 42.889 42.059 -0.013 0.000 1.124 51 L HN 0.683 nan 8.230 nan 0.000 0.456 52 E N 1.137 121.048 120.200 -0.482 0.000 2.354 52 E HA 0.200 4.550 4.350 -0.000 0.000 0.269 52 E C -0.930 175.545 176.600 -0.209 0.000 1.036 52 E CA -0.396 55.636 56.400 -0.614 0.000 0.876 52 E CB 0.995 30.294 29.700 -0.668 0.000 1.009 52 E HN 0.589 nan 8.360 nan 0.000 0.416 53 S N 2.865 118.497 115.700 -0.113 0.000 2.651 53 S HA 0.201 4.670 4.470 -0.000 0.000 0.291 53 S C -0.572 174.013 174.600 -0.026 0.000 1.141 53 S CA -0.884 57.290 58.200 -0.044 0.000 1.027 53 S CB 1.264 64.459 63.200 -0.009 0.000 1.043 53 S HN 0.525 nan 8.310 nan 0.000 0.530 54 E N 1.353 121.548 120.200 -0.010 0.000 2.404 54 E HA 0.093 4.443 4.350 -0.000 0.000 0.261 54 E C -0.795 175.819 176.600 0.024 0.000 1.074 54 E CA -0.055 56.349 56.400 0.007 0.000 0.917 54 E CB 0.450 30.158 29.700 0.013 0.000 0.965 54 E HN 0.372 nan 8.360 nan 0.000 0.433 55 D N 2.231 122.652 120.400 0.035 0.000 2.344 55 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 55 D C 0.797 177.135 176.300 0.063 0.000 1.064 55 D CA -0.574 53.453 54.000 0.045 0.000 0.829 55 D CB 0.978 41.804 40.800 0.044 0.000 1.129 55 D HN 0.507 nan 8.370 nan 0.000 0.506 56 I N 1.506 122.111 120.570 0.059 0.000 2.567 56 I HA -0.145 4.025 4.170 -0.000 0.000 0.257 56 I C 0.564 176.727 176.117 0.076 0.000 1.184 56 I CA 1.032 62.374 61.300 0.070 0.000 1.451 56 I CB -0.281 37.744 38.000 0.043 0.000 1.089 56 I HN 0.156 nan 8.210 nan 0.000 0.441 57 N N 0.957 119.695 118.700 0.064 0.000 2.412 57 N HA 0.183 4.923 4.740 -0.000 0.000 0.184 57 N C -0.294 175.268 175.510 0.087 0.000 1.101 57 N CA 0.164 53.250 53.050 0.060 0.000 0.881 57 N CB 0.362 38.873 38.487 0.041 0.000 0.969 57 N HN 0.242 nan 8.380 nan 0.000 0.459 58 I N 1.149 121.782 120.570 0.105 0.000 2.405 58 I HA 0.253 4.423 4.170 -0.000 0.000 0.280 58 I C -1.042 175.170 176.117 0.158 0.000 1.027 58 I CA -0.795 60.568 61.300 0.105 0.000 1.161 58 I CB -0.268 37.768 38.000 0.060 0.000 1.300 58 I HN -0.053 nan 8.210 nan 0.000 0.463 59 F N 6.927 126.881 119.950 0.006 0.000 2.499 59 F HA 0.542 5.069 4.527 -0.000 0.000 0.333 59 F C -0.597 175.206 175.800 0.004 0.000 1.138 59 F CA -0.345 57.657 58.000 0.004 0.000 0.945 59 F CB 1.117 40.119 39.000 0.004 0.000 1.181 59 F HN 0.675 nan 8.300 nan 0.000 0.435 60 D N 0.786 120.934 120.400 -0.421 0.000 2.713 60 D HA 0.234 4.874 4.640 -0.000 0.000 0.306 60 D C -0.231 175.832 176.300 -0.395 0.000 1.299 60 D CA -0.306 53.514 54.000 -0.299 0.000 0.823 60 D CB 1.017 41.755 40.800 -0.103 0.000 1.353 60 D HN 0.179 nan 8.370 nan 0.000 0.447 61 S N -0.538 115.023 115.700 -0.232 0.000 2.461 61 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 61 S C 1.581 176.096 174.600 -0.143 0.000 1.005 61 S CA 0.352 58.436 58.200 -0.194 0.000 0.942 61 S CB -0.298 62.836 63.200 -0.111 0.000 0.776 61 S HN 0.503 nan 8.310 nan 0.000 0.514 62 L N 0.935 122.090 121.223 -0.113 0.000 2.286 62 L HA 0.115 4.455 4.340 -0.000 0.000 0.203 62 L C 2.348 179.173 176.870 -0.075 0.000 1.068 62 L CA 0.904 55.698 54.840 -0.077 0.000 0.811 62 L CB -0.633 41.395 42.059 -0.052 0.000 0.989 62 L HN 0.190 nan 8.230 nan 0.000 0.467 63 T N 1.272 115.775 114.554 -0.084 0.000 2.653 63 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 63 T C -0.759 173.903 174.700 -0.064 0.000 1.035 63 T CA 2.027 64.088 62.100 -0.064 0.000 1.154 63 T CB -1.231 67.601 68.868 -0.060 0.000 0.862 63 T HN 0.316 nan 8.240 nan 0.000 0.441 64 P HA -0.010 nan 4.420 nan 0.000 0.215 64 P C 1.709 178.979 177.300 -0.050 0.000 1.153 64 P CA 1.088 64.145 63.100 -0.070 0.000 0.853 64 P CB -0.146 31.496 31.700 -0.096 0.000 0.788 65 S N -0.337 115.331 115.700 -0.053 0.000 2.368 65 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 65 S C 1.912 176.495 174.600 -0.027 0.000 1.029 65 S CA 1.176 59.353 58.200 -0.038 0.000 0.988 65 S CB -0.672 62.505 63.200 -0.039 0.000 0.838 65 S HN 0.232 nan 8.310 nan 0.000 0.462 66 K N 1.088 121.472 120.400 -0.028 0.000 2.020 66 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 66 K C 1.991 178.585 176.600 -0.009 0.000 1.050 66 K CA 1.520 57.798 56.287 -0.015 0.000 0.929 66 K CB -0.306 32.185 32.500 -0.015 0.000 0.714 66 K HN 0.310 nan 8.250 nan 0.000 0.443 67 I N 0.788 121.347 120.570 -0.018 0.000 2.286 67 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 67 I C 2.478 178.586 176.117 -0.014 0.000 1.104 67 I CA 1.182 62.470 61.300 -0.020 0.000 1.397 67 I CB -0.204 37.779 38.000 -0.029 0.000 1.072 67 I HN 0.311 nan 8.210 nan 0.000 0.417 68 Q N 0.599 120.390 119.800 -0.014 0.000 2.124 68 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 68 Q C 2.423 178.424 176.000 0.003 0.000 0.977 68 Q CA 1.741 57.539 55.803 -0.008 0.000 0.850 68 Q CB -0.251 28.479 28.738 -0.013 0.000 0.901 68 Q HN 0.567 nan 8.270 nan 0.000 0.429 69 A N 1.039 123.861 122.820 0.003 0.000 1.929 69 A HA -0.184 4.135 4.320 -0.000 0.000 0.216 69 A C 2.004 179.618 177.584 0.050 0.000 1.176 69 A CA 1.565 53.609 52.037 0.012 0.000 0.628 69 A CB -0.266 18.730 19.000 -0.005 0.000 0.816 69 A HN 0.102 nan 8.150 nan 0.000 0.444 70 K N 0.328 120.758 120.400 0.050 0.000 2.057 70 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 70 K C 2.049 178.693 176.600 0.074 0.000 1.050 70 K CA 1.565 57.903 56.287 0.086 0.000 0.935 70 K CB -0.317 32.214 32.500 0.052 0.000 0.715 70 K HN 0.462 nan 8.250 nan 0.000 0.439 71 R N 0.027 120.548 120.500 0.035 0.000 2.081 71 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 71 R C 2.213 178.538 176.300 0.043 0.000 1.131 71 R CA 1.626 57.741 56.100 0.024 0.000 0.960 71 R CB -0.296 30.006 30.300 0.002 0.000 0.856 71 R HN 0.040 nan 8.270 nan 0.000 0.436 72 K N 0.331 120.760 120.400 0.049 0.000 2.057 72 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 72 K C 1.827 178.490 176.600 0.104 0.000 1.049 72 K CA 1.658 57.977 56.287 0.054 0.000 0.931 72 K CB -0.423 32.097 32.500 0.034 0.000 0.714 72 K HN 0.365 nan 8.250 nan 0.000 0.440 73 H N -0.853 118.214 119.070 -0.006 0.000 2.319 73 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 73 H C 1.658 176.988 175.328 0.003 0.000 1.092 73 H CA 1.602 57.645 56.048 -0.008 0.000 1.302 73 H CB 0.267 30.024 29.762 -0.009 0.000 1.373 73 H HN 0.039 nan 8.280 nan 0.000 0.497 74 V N 1.190 121.104 119.914 -0.001 0.000 2.343 74 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 74 V C 2.152 178.255 176.094 0.016 0.000 1.051 74 V CA 2.072 64.341 62.300 -0.052 0.000 1.036 74 V CB -0.486 31.340 31.823 0.006 0.000 0.654 74 V HN 0.484 nan 8.190 nan 0.000 0.451 75 E N -0.029 120.193 120.200 0.036 0.000 2.085 75 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 75 E C 1.982 178.603 176.600 0.034 0.000 0.994 75 E CA 1.592 58.013 56.400 0.036 0.000 0.801 75 E CB -0.212 29.505 29.700 0.028 0.000 0.743 75 E HN 0.593 nan 8.360 nan 0.000 0.453 76 D N 0.074 120.500 120.400 0.043 0.000 2.117 76 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 76 D C 2.044 178.345 176.300 0.002 0.000 0.987 76 D CA 0.761 54.781 54.000 0.033 0.000 0.829 76 D CB -0.247 40.593 40.800 0.066 0.000 0.961 76 D HN 0.014 nan 8.370 nan 0.000 0.460 77 V N 0.478 120.387 119.914 -0.009 0.000 2.358 77 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 77 V C 2.615 178.704 176.094 -0.009 0.000 1.047 77 V CA 0.967 63.212 62.300 -0.091 0.000 1.035 77 V CB -0.339 31.413 31.823 -0.118 0.000 0.658 77 V HN 0.058 nan 8.190 nan 0.000 0.452 78 V N 0.305 120.275 119.914 0.093 0.000 2.343 78 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 78 V C 2.710 178.876 176.094 0.120 0.000 1.051 78 V CA 2.016 64.417 62.300 0.167 0.000 1.036 78 V CB -1.115 30.777 31.823 0.117 0.000 0.654 78 V HN 0.561 nan 8.190 nan 0.000 0.451 79 A N -0.449 122.406 122.820 0.058 0.000 1.908 79 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 79 A C 2.288 179.886 177.584 0.024 0.000 1.181 79 A CA 2.132 54.194 52.037 0.041 0.000 0.627 79 A CB -0.503 18.510 19.000 0.021 0.000 0.818 79 A HN 0.649 nan 8.150 nan 0.000 0.445 80 E N -1.633 118.548 120.200 -0.033 0.000 2.072 80 E HA -0.204 4.145 4.350 -0.000 0.000 0.191 80 E C 1.749 178.287 176.600 -0.103 0.000 0.985 80 E CA 1.144 57.484 56.400 -0.100 0.000 0.801 80 E CB -0.266 29.317 29.700 -0.196 0.000 0.750 80 E HN 0.668 nan 8.360 nan 0.000 0.452 81 Y N 0.244 120.471 120.300 -0.122 0.000 2.165 81 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 81 Y C 2.335 178.273 175.900 0.064 0.000 1.155 81 Y CA 1.075 59.068 58.100 -0.178 0.000 1.164 81 Y CB -0.573 37.813 38.460 -0.122 0.000 0.978 81 Y HN -0.021 nan 8.280 nan 0.000 0.513 82 V N -0.169 119.885 119.914 0.233 0.000 2.295 82 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 82 V C 2.311 178.498 176.094 0.155 0.000 1.049 82 V CA 1.831 64.242 62.300 0.185 0.000 1.024 82 V CB -0.567 31.327 31.823 0.117 0.000 0.648 82 V HN 0.367 nan 8.190 nan 0.000 0.447 83 Q N -0.406 119.455 119.800 0.103 0.000 2.124 83 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 83 Q C 2.259 178.322 176.000 0.106 0.000 0.977 83 Q CA 1.522 57.372 55.803 0.079 0.000 0.850 83 Q CB -0.489 28.272 28.738 0.037 0.000 0.901 83 Q HN 0.556 nan 8.270 nan 0.000 0.429 84 L N -0.018 121.281 121.223 0.127 0.000 2.083 84 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 84 L C 2.390 179.465 176.870 0.342 0.000 1.083 84 L CA 1.087 56.043 54.840 0.193 0.000 0.752 84 L CB -0.569 41.553 42.059 0.104 0.000 0.899 84 L HN 0.121 nan 8.230 nan 0.000 0.433 85 A N -0.166 122.914 122.820 0.433 0.000 1.930 85 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 85 A C 2.146 179.818 177.584 0.146 0.000 1.175 85 A CA 1.495 53.699 52.037 0.279 0.000 0.627 85 A CB -0.363 18.780 19.000 0.240 0.000 0.815 85 A HN 0.440 nan 8.150 nan 0.000 0.443 86 E N -0.310 119.971 120.200 0.135 0.000 2.077 86 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 86 E C 2.243 178.893 176.600 0.083 0.000 0.989 86 E CA 1.415 57.872 56.400 0.095 0.000 0.800 86 E CB -0.214 29.534 29.700 0.081 0.000 0.746 86 E HN 0.731 nan 8.360 nan 0.000 0.452 87 Q N 0.247 120.099 119.800 0.087 0.000 2.170 87 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 87 Q C 2.126 178.157 176.000 0.051 0.000 0.976 87 Q CA 1.058 56.900 55.803 0.065 0.000 0.858 87 Q CB -0.085 28.691 28.738 0.064 0.000 0.907 87 Q HN -0.034 nan 8.270 nan 0.000 0.433 88 R N -0.010 120.526 120.500 0.061 0.000 2.285 88 R HA -0.052 4.287 4.340 -0.000 0.000 0.213 88 R C 0.840 177.119 176.300 -0.034 0.000 1.068 88 R CA 1.355 57.452 56.100 -0.006 0.000 1.004 88 R CB -0.235 30.060 30.300 -0.008 0.000 0.873 88 R HN 0.319 nan 8.270 nan 0.000 0.467 89 G N -1.059 107.779 108.800 0.063 0.000 2.144 89 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 89 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 89 G C -0.334 174.693 174.900 0.212 0.000 0.988 89 G CA 0.032 45.226 45.100 0.157 0.000 0.659 89 G HN 0.203 nan 8.290 nan 0.000 0.522 90 V N 1.716 121.711 119.914 0.135 0.000 2.485 90 V HA 0.119 4.239 4.120 -0.000 0.000 0.287 90 V C 1.576 177.717 176.094 0.078 0.000 1.022 90 V CA 0.297 62.658 62.300 0.101 0.000 1.067 90 V CB 1.058 32.918 31.823 0.061 0.000 0.967 90 V HN 0.361 nan 8.190 nan 0.000 0.479 91 N N 2.820 121.555 118.700 0.058 0.000 2.270 91 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 91 N C 0.470 176.011 175.510 0.051 0.000 1.016 91 N CA 0.875 53.953 53.050 0.046 0.000 0.870 91 N CB 0.160 38.662 38.487 0.025 0.000 0.979 91 N HN 0.641 nan 8.380 nan 0.000 0.431 92 Q N 0.650 120.485 119.800 0.059 0.000 2.337 92 Q HA 0.386 4.726 4.340 -0.000 0.000 0.264 92 Q C -1.304 174.751 176.000 0.092 0.000 1.007 92 Q CA -0.247 55.600 55.803 0.073 0.000 0.727 92 Q CB 2.548 31.331 28.738 0.074 0.000 1.256 92 Q HN -0.119 nan 8.270 nan 0.000 0.467 93 V N 2.762 122.729 119.914 0.089 0.000 2.808 93 V HA 0.662 4.781 4.120 -0.000 0.000 0.308 93 V C -1.489 174.653 176.094 0.079 0.000 1.099 93 V CA -0.401 61.950 62.300 0.086 0.000 0.920 93 V CB 2.225 34.098 31.823 0.083 0.000 1.014 93 V HN 0.831 nan 8.190 nan 0.000 0.425 94 E N 7.134 127.369 120.200 0.059 0.000 2.356 94 E HA 0.672 5.021 4.350 -0.000 0.000 0.275 94 E C -3.172 173.429 176.600 0.001 0.000 0.904 94 E CA -2.276 54.152 56.400 0.046 0.000 0.757 94 E CB 2.838 32.589 29.700 0.084 0.000 1.232 94 E HN 0.462 nan 8.360 nan 0.000 0.442 95 P HA 0.255 nan 4.420 nan 0.000 0.282 95 P C -0.566 176.738 177.300 0.007 0.000 1.249 95 P CA -0.586 62.522 63.100 0.014 0.000 0.806 95 P CB 0.980 32.698 31.700 0.030 0.000 0.984 96 L N 2.695 123.931 121.223 0.022 0.000 2.480 96 L HA 0.291 4.631 4.340 -0.000 0.000 0.253 96 L C -0.401 176.585 176.870 0.193 0.000 1.324 96 L CA -0.699 54.210 54.840 0.114 0.000 0.916 96 L CB 1.497 43.617 42.059 0.103 0.000 1.160 96 L HN 0.040 nan 8.230 nan 0.000 0.503 97 V N 1.493 121.440 119.914 0.055 0.000 2.364 97 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 97 V C -0.372 175.701 176.094 -0.036 0.000 1.036 97 V CA -0.178 62.159 62.300 0.061 0.000 0.880 97 V CB 0.776 32.606 31.823 0.011 0.000 0.991 97 V HN 0.341 nan 8.190 nan 0.000 0.460 98 Y N 2.746 123.036 120.300 -0.017 0.000 2.686 98 Y HA 0.708 5.258 4.550 -0.000 0.000 0.330 98 Y C 0.410 176.297 175.900 -0.023 0.000 1.082 98 Y CA -0.983 57.104 58.100 -0.021 0.000 1.158 98 Y CB 1.929 40.369 38.460 -0.033 0.000 1.333 98 Y HN 0.695 nan 8.280 nan 0.000 0.519 99 E N -0.181 120.110 120.200 0.153 0.000 2.390 99 E HA 0.790 5.140 4.350 -0.000 0.000 0.277 99 E C -1.142 175.506 176.600 0.080 0.000 0.939 99 E CA -1.243 55.203 56.400 0.076 0.000 0.769 99 E CB 2.723 32.438 29.700 0.025 0.000 1.251 99 E HN 0.842 nan 8.360 nan 0.000 0.450 100 G N -0.513 108.338 108.800 0.084 0.000 2.347 100 G HA2 0.357 4.317 3.960 -0.000 0.000 0.303 100 G HA3 0.357 4.317 3.960 -0.000 0.000 0.303 100 G C 0.097 175.102 174.900 0.174 0.000 1.481 100 G CA -0.321 44.834 45.100 0.091 0.000 0.914 100 G HN 0.715 nan 8.290 nan 0.000 0.638 101 G N -1.060 107.816 108.800 0.127 0.000 2.623 101 G HA2 0.262 4.222 3.960 -0.000 0.000 0.214 101 G HA3 0.262 4.222 3.960 -0.000 0.000 0.214 101 G C 0.272 175.185 174.900 0.022 0.000 1.138 101 G CA 1.175 46.364 45.100 0.147 0.000 0.794 101 G HN 0.636 nan 8.290 nan 0.000 0.535 102 D N 0.486 120.880 120.400 -0.010 0.000 2.462 102 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 102 D C 1.383 177.621 176.300 -0.104 0.000 1.117 102 D CA -0.530 53.433 54.000 -0.062 0.000 0.900 102 D CB 1.446 42.225 40.800 -0.036 0.000 1.039 102 D HN -0.099 nan 8.370 nan 0.000 0.516 103 V N 3.211 123.011 119.914 -0.190 0.000 2.343 103 V HA -0.220 3.899 4.120 -0.000 0.000 0.247 103 V C 1.549 177.514 176.094 -0.216 0.000 1.051 103 V CA 1.679 63.806 62.300 -0.287 0.000 1.036 103 V CB -0.300 31.184 31.823 -0.565 0.000 0.654 103 V HN 0.450 nan 8.190 nan 0.000 0.451 104 D N 0.100 120.413 120.400 -0.144 0.000 2.116 104 D HA -0.222 4.417 4.640 -0.000 0.000 0.193 104 D C 1.930 178.176 176.300 -0.091 0.000 0.998 104 D CA 1.827 55.770 54.000 -0.097 0.000 0.836 104 D CB -0.321 40.444 40.800 -0.059 0.000 0.951 104 D HN 0.526 nan 8.370 nan 0.000 0.449 105 D N -0.582 119.771 120.400 -0.078 0.000 2.144 105 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 105 D C 1.912 178.164 176.300 -0.079 0.000 0.984 105 D CA 0.628 54.591 54.000 -0.063 0.000 0.834 105 D CB 0.160 40.935 40.800 -0.042 0.000 0.955 105 D HN -0.020 nan 8.370 nan 0.000 0.465 106 V N 0.478 120.332 119.914 -0.099 0.000 2.343 106 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 106 V C 2.421 178.393 176.094 -0.202 0.000 1.051 106 V CA 1.348 63.574 62.300 -0.122 0.000 1.036 106 V CB -0.399 31.361 31.823 -0.104 0.000 0.654 106 V HN 0.320 nan 8.190 nan 0.000 0.451 107 I N -0.581 119.870 120.570 -0.198 0.000 2.202 107 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 107 I C 2.281 178.310 176.117 -0.148 0.000 1.091 107 I CA 1.574 62.753 61.300 -0.202 0.000 1.368 107 I CB -0.280 37.623 38.000 -0.161 0.000 1.058 107 I HN 0.240 nan 8.210 nan 0.000 0.410 108 L N 0.026 121.186 121.223 -0.105 0.000 2.109 108 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 108 L C 2.274 179.107 176.870 -0.063 0.000 1.086 108 L CA 1.189 55.987 54.840 -0.070 0.000 0.760 108 L CB -0.358 41.671 42.059 -0.051 0.000 0.910 108 L HN 0.281 nan 8.230 nan 0.000 0.437 109 E N -1.071 119.087 120.200 -0.070 0.000 2.431 109 E HA -0.002 4.348 4.350 -0.000 0.000 0.200 109 E C 1.550 178.121 176.600 -0.049 0.000 0.995 109 E CA 0.284 56.657 56.400 -0.046 0.000 0.915 109 E CB 0.543 30.224 29.700 -0.031 0.000 0.930 109 E HN 0.591 nan 8.360 nan 0.000 0.496 110 Q N 0.145 119.884 119.800 -0.102 0.000 2.644 110 Q HA 0.087 4.427 4.340 -0.000 0.000 0.220 110 Q C 2.317 178.179 176.000 -0.230 0.000 0.866 110 Q CA 0.311 56.050 55.803 -0.108 0.000 0.915 110 Q CB 0.485 29.177 28.738 -0.077 0.000 1.191 110 Q HN -0.037 nan 8.270 nan 0.000 0.641 111 V N 1.642 121.283 119.914 -0.455 0.000 2.270 111 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 111 V C 2.220 178.243 176.094 -0.118 0.000 1.043 111 V CA 1.694 63.702 62.300 -0.487 0.000 1.014 111 V CB -0.516 30.976 31.823 -0.552 0.000 0.645 111 V HN 0.300 nan 8.190 nan 0.000 0.447 112 I N 0.281 120.801 120.570 -0.083 0.000 2.142 112 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 112 I C -0.173 175.955 176.117 0.018 0.000 1.078 112 I CA 1.773 63.075 61.300 0.002 0.000 1.343 112 I CB -1.448 36.541 38.000 -0.017 0.000 1.046 112 I HN 0.357 nan 8.210 nan 0.000 0.405 113 P HA -0.142 nan 4.420 nan 0.000 0.220 113 P C 1.155 178.475 177.300 0.033 0.000 1.148 113 P CA 1.398 64.503 63.100 0.009 0.000 0.803 113 P CB 0.024 31.726 31.700 0.003 0.000 0.782 114 E N -1.826 118.414 120.200 0.066 0.000 2.042 114 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 114 E C 1.611 178.303 176.600 0.153 0.000 0.974 114 E CA 0.713 57.186 56.400 0.121 0.000 0.806 114 E CB -0.491 29.325 29.700 0.195 0.000 0.769 114 E HN 0.184 nan 8.360 nan 0.000 0.451 115 F N 1.447 121.413 119.950 0.026 0.000 2.512 115 F HA 0.100 4.627 4.527 -0.000 0.000 0.296 115 F C -0.050 175.756 175.800 0.011 0.000 1.110 115 F CA 0.670 58.687 58.000 0.027 0.000 1.446 115 F CB 0.264 39.279 39.000 0.025 0.000 1.092 115 F HN -0.252 nan 8.300 nan 0.000 0.554 116 K N 0.653 121.020 120.400 -0.056 0.000 3.244 116 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 116 K C -2.560 173.928 176.600 -0.187 0.000 1.016 116 K CA 0.324 56.538 56.287 -0.122 0.000 0.754 116 K CB -2.147 30.268 32.500 -0.142 0.000 1.326 116 K HN 0.278 nan 8.250 nan 0.000 0.465 117 P HA 0.032 nan 4.420 nan 0.000 0.274 117 P C -0.146 177.165 177.300 0.018 0.000 1.237 117 P CA 0.130 63.257 63.100 0.044 0.000 0.793 117 P CB 0.742 32.592 31.700 0.251 0.000 0.977 118 D N 0.117 120.535 120.400 0.031 0.000 2.398 118 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 118 D C 0.062 176.336 176.300 -0.044 0.000 1.094 118 D CA 0.038 54.076 54.000 0.063 0.000 0.839 118 D CB -0.204 40.690 40.800 0.157 0.000 0.963 118 D HN 0.138 nan 8.370 nan 0.000 0.506 119 L N 0.491 121.621 121.223 -0.156 0.000 2.464 119 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 119 L C -1.946 174.830 176.870 -0.156 0.000 0.965 119 L CA -0.987 53.627 54.840 -0.376 0.000 0.833 119 L CB 2.268 43.859 42.059 -0.780 0.000 1.296 119 L HN 0.038 nan 8.230 nan 0.000 0.405 120 L N 5.609 126.757 121.223 -0.124 0.000 2.296 120 L HA 0.791 5.131 4.340 -0.000 0.000 0.286 120 L C -1.244 175.594 176.870 -0.053 0.000 1.023 120 L CA -0.540 54.264 54.840 -0.060 0.000 0.812 120 L CB 1.639 43.674 42.059 -0.040 0.000 1.223 120 L HN 0.508 nan 8.230 nan 0.000 0.421 121 V N 3.869 123.767 119.914 -0.027 0.000 2.495 121 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 121 V C -0.088 176.010 176.094 0.007 0.000 1.031 121 V CA -0.378 61.929 62.300 0.011 0.000 0.871 121 V CB 1.747 33.598 31.823 0.046 0.000 0.988 121 V HN 0.833 nan 8.190 nan 0.000 0.432 122 T N 2.731 117.294 114.554 0.015 0.000 2.932 122 T HA 0.613 4.962 4.350 -0.000 0.000 0.318 122 T C 0.050 174.759 174.700 0.016 0.000 1.265 122 T CA 0.092 62.201 62.100 0.015 0.000 1.036 122 T CB 1.598 70.481 68.868 0.026 0.000 1.209 122 T HN 1.059 nan 8.240 nan 0.000 0.484 123 G N 1.096 109.905 108.800 0.015 0.000 2.544 123 G HA2 0.464 4.424 3.960 -0.000 0.000 0.242 123 G HA3 0.464 4.424 3.960 -0.000 0.000 0.242 123 G C 1.275 176.176 174.900 0.001 0.000 1.247 123 G CA 0.088 45.196 45.100 0.013 0.000 0.840 123 G HN 1.039 nan 8.290 nan 0.000 0.578 124 A N 0.813 123.632 122.820 -0.002 0.000 2.070 124 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 124 A C 1.677 179.253 177.584 -0.014 0.000 1.159 124 A CA 1.698 53.731 52.037 -0.007 0.000 0.656 124 A CB -0.022 18.974 19.000 -0.008 0.000 0.800 124 A HN 0.503 nan 8.150 nan 0.000 0.453 125 D N -0.495 119.893 120.400 -0.020 0.000 2.339 125 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 125 D C 0.056 176.315 176.300 -0.068 0.000 1.050 125 D CA 0.361 54.340 54.000 -0.035 0.000 0.856 125 D CB -0.143 40.640 40.800 -0.029 0.000 0.922 125 D HN 0.199 nan 8.370 nan 0.000 0.518 126 T N 2.116 116.628 114.554 -0.071 0.000 2.867 126 T HA 0.209 4.558 4.350 -0.000 0.000 0.297 126 T C 0.423 175.009 174.700 -0.190 0.000 0.989 126 T CA 0.193 62.205 62.100 -0.146 0.000 1.159 126 T CB 0.412 69.234 68.868 -0.076 0.000 0.928 126 T HN 0.276 nan 8.240 nan 0.000 0.538 127 E N 1.877 121.840 120.200 -0.396 0.000 2.392 127 E HA 0.497 4.846 4.350 -0.000 0.000 0.279 127 E C -1.813 174.436 176.600 -0.586 0.000 0.964 127 E CA -1.051 55.166 56.400 -0.306 0.000 0.777 127 E CB 1.102 30.723 29.700 -0.133 0.000 1.249 127 E HN 0.406 nan 8.360 nan 0.000 0.449 128 F N 1.576 121.507 119.950 -0.032 0.000 2.564 128 F HA 0.359 4.885 4.527 -0.000 0.000 0.368 128 F C -2.010 173.740 175.800 -0.084 0.000 1.127 128 F CA -2.057 55.916 58.000 -0.044 0.000 1.170 128 F CB 1.818 40.744 39.000 -0.124 0.000 1.397 128 F HN 0.392 nan 8.300 nan 0.000 0.493 129 P HA -0.203 nan 4.420 nan 0.000 0.221 129 P C 1.622 178.975 177.300 0.089 0.000 1.145 129 P CA 1.367 64.507 63.100 0.066 0.000 0.795 129 P CB -0.191 31.545 31.700 0.060 0.000 0.775 130 H N -2.314 116.820 119.070 0.106 0.000 2.546 130 H HA 0.132 4.688 4.556 -0.000 0.000 0.277 130 H C 0.557 175.928 175.328 0.072 0.000 1.004 130 H CA 0.369 56.466 56.048 0.083 0.000 1.231 130 H CB -0.200 29.613 29.762 0.085 0.000 1.382 130 H HN -0.024 nan 8.280 nan 0.000 0.580 131 S N 0.320 115.792 115.700 -0.380 0.000 2.632 131 S HA 0.101 4.570 4.470 -0.000 0.000 0.267 131 S C 1.333 175.872 174.600 -0.102 0.000 1.276 131 S CA -0.748 57.263 58.200 -0.316 0.000 0.998 131 S CB 1.119 64.145 63.200 -0.291 0.000 0.953 131 S HN 0.258 nan 8.310 nan 0.000 0.547 132 K N 1.168 121.525 120.400 -0.072 0.000 2.059 132 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 132 K C 0.950 177.537 176.600 -0.021 0.000 1.050 132 K CA 1.351 57.620 56.287 -0.030 0.000 0.927 132 K CB -0.516 31.968 32.500 -0.026 0.000 0.714 132 K HN 0.708 nan 8.250 nan 0.000 0.447 133 I N -0.219 120.336 120.570 -0.026 0.000 2.404 133 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 133 I C -0.655 175.460 176.117 -0.003 0.000 0.992 133 I CA -0.630 60.664 61.300 -0.011 0.000 1.149 133 I CB 1.628 39.623 38.000 -0.009 0.000 1.315 133 I HN -0.007 nan 8.210 nan 0.000 0.446 134 A N 5.139 127.960 122.820 0.002 0.000 2.286 134 A HA 0.879 5.198 4.320 -0.000 0.000 0.286 134 A C 0.374 177.962 177.584 0.007 0.000 1.097 134 A CA 0.383 52.424 52.037 0.006 0.000 0.821 134 A CB 0.380 19.384 19.000 0.006 0.000 1.076 134 A HN 1.618 nan 8.150 nan 0.000 0.490 135 G N -1.273 107.530 108.800 0.006 0.000 2.541 135 G HA2 0.479 4.439 3.960 -0.000 0.000 0.686 135 G HA3 0.479 4.439 3.960 -0.000 0.000 0.686 135 G C 0.036 174.939 174.900 0.005 0.000 1.286 135 G CA -0.229 44.872 45.100 0.002 0.000 0.894 135 G HN 2.245 nan 8.290 nan 0.000 0.575 136 A N -0.502 122.317 122.820 -0.001 0.000 2.548 136 A HA 0.495 4.815 4.320 -0.000 0.000 0.247 136 A C 1.586 179.184 177.584 0.022 0.000 1.067 136 A CA 0.762 52.799 52.037 -0.001 0.000 0.757 136 A CB 0.183 19.180 19.000 -0.007 0.000 0.996 136 A HN 1.712 nan 8.150 nan 0.000 0.504 137 I N 2.830 123.430 120.570 0.051 0.000 2.617 137 I HA -0.028 4.142 4.170 -0.000 0.000 0.256 137 I C 2.110 178.255 176.117 0.047 0.000 1.167 137 I CA 1.404 62.751 61.300 0.078 0.000 1.469 137 I CB -0.148 37.961 38.000 0.183 0.000 1.098 137 I HN 0.776 nan 8.210 nan 0.000 0.436 138 G N 1.798 110.618 108.800 0.034 0.000 2.491 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 138 G C -0.694 174.211 174.900 0.008 0.000 1.180 138 G CA 0.889 46.001 45.100 0.019 0.000 0.774 138 G HN 0.331 nan 8.290 nan 0.000 0.562 139 P HA -0.011 nan 4.420 nan 0.000 0.218 139 P C 1.947 179.248 177.300 0.001 0.000 1.149 139 P CA 0.812 63.913 63.100 0.001 0.000 0.817 139 P CB -0.008 31.692 31.700 -0.000 0.000 0.785 140 R N -0.454 120.048 120.500 0.004 0.000 2.073 140 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 140 R C 2.297 178.596 176.300 -0.002 0.000 1.134 140 R CA 1.234 57.335 56.100 0.001 0.000 0.952 140 R CB -1.324 28.978 30.300 0.004 0.000 0.850 140 R HN 0.263 nan 8.270 nan 0.000 0.433 141 L N 0.444 121.667 121.223 -0.001 0.000 2.083 141 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 141 L C 2.729 179.594 176.870 -0.009 0.000 1.083 141 L CA 1.096 55.931 54.840 -0.007 0.000 0.752 141 L CB -0.610 41.445 42.059 -0.006 0.000 0.899 141 L HN 0.232 nan 8.230 nan 0.000 0.433 142 A N 0.113 122.930 122.820 -0.006 0.000 1.972 142 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 142 A C 2.459 180.041 177.584 -0.005 0.000 1.169 142 A CA 1.828 53.861 52.037 -0.007 0.000 0.635 142 A CB -0.525 18.471 19.000 -0.006 0.000 0.810 142 A HN 0.380 nan 8.150 nan 0.000 0.446 143 R N -0.505 119.993 120.500 -0.004 0.000 2.075 143 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 143 R C 1.785 178.082 176.300 -0.005 0.000 1.114 143 R CA 1.551 57.649 56.100 -0.004 0.000 0.972 143 R CB -0.119 30.179 30.300 -0.003 0.000 0.869 143 R HN 0.447 nan 8.270 nan 0.000 0.437 144 K N -0.464 119.931 120.400 -0.007 0.000 2.334 144 K HA 0.233 4.552 4.320 -0.000 0.000 0.195 144 K C 0.312 176.905 176.600 -0.011 0.000 1.045 144 K CA 0.222 56.503 56.287 -0.010 0.000 1.004 144 K CB 0.830 33.322 32.500 -0.013 0.000 0.837 144 K HN 0.106 nan 8.250 nan 0.000 0.510 145 A N 2.574 125.387 122.820 -0.012 0.000 2.386 145 A HA 0.165 4.485 4.320 -0.000 0.000 0.248 145 A C -1.662 175.918 177.584 -0.007 0.000 1.082 145 A CA -0.937 51.092 52.037 -0.013 0.000 0.789 145 A CB -0.056 18.934 19.000 -0.016 0.000 1.025 145 A HN 0.031 nan 8.150 nan 0.000 0.490 146 P HA 0.162 nan 4.420 nan 0.000 0.255 146 P C -0.068 177.237 177.300 0.008 0.000 1.248 146 P CA 0.429 63.529 63.100 0.000 0.000 0.807 146 P CB -0.418 31.281 31.700 -0.002 0.000 1.150 147 I N -4.701 115.873 120.570 0.005 0.000 3.170 147 I HA 0.537 4.707 4.170 -0.000 0.000 0.312 147 I C -0.309 175.811 176.117 0.004 0.000 1.085 147 I CA -1.414 59.894 61.300 0.013 0.000 0.999 147 I CB 1.664 39.666 38.000 0.003 0.000 1.233 147 I HN -0.422 nan 8.210 nan 0.000 0.467 148 S N 1.352 117.055 115.700 0.007 0.000 2.562 148 S HA 0.421 4.891 4.470 -0.000 0.000 0.281 148 S C -0.238 174.308 174.600 -0.091 0.000 1.333 148 S CA -0.440 57.746 58.200 -0.023 0.000 1.052 148 S CB 0.902 64.095 63.200 -0.012 0.000 0.884 148 S HN 0.396 nan 8.310 nan 0.000 0.506 149 V N 4.153 124.032 119.914 -0.058 0.000 2.577 149 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 149 V C -0.427 175.640 176.094 -0.044 0.000 1.042 149 V CA -0.622 61.645 62.300 -0.056 0.000 0.872 149 V CB 1.764 33.570 31.823 -0.029 0.000 0.998 149 V HN 0.843 nan 8.190 nan 0.000 0.423 150 I N 4.887 125.430 120.570 -0.044 0.000 2.378 150 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 150 I C -0.922 175.181 176.117 -0.024 0.000 0.992 150 I CA -0.613 60.666 61.300 -0.035 0.000 1.154 150 I CB 1.671 39.648 38.000 -0.039 0.000 1.315 150 I HN 0.398 nan 8.210 nan 0.000 0.448 151 V N 8.226 128.123 119.914 -0.029 0.000 2.333 151 V HA 0.288 4.407 4.120 -0.000 0.000 0.274 151 V C 0.022 176.097 176.094 -0.031 0.000 1.028 151 V CA -0.521 61.767 62.300 -0.019 0.000 0.851 151 V CB 1.299 33.113 31.823 -0.014 0.000 1.000 151 V HN 0.450 nan 8.190 nan 0.000 0.456 152 V N 7.035 126.938 119.914 -0.020 0.000 2.439 152 V HA 0.538 4.658 4.120 -0.000 0.000 0.282 152 V C 0.388 176.474 176.094 -0.012 0.000 1.039 152 V CA -0.470 61.814 62.300 -0.027 0.000 0.913 152 V CB 1.472 33.296 31.823 0.001 0.000 0.983 152 V HN 0.841 nan 8.190 nan 0.000 0.460 153 R N 0.000 120.488 120.500 -0.020 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 153 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535