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 3l8h_1_D DATA FIRST_RESID 2 DATA SEQUENCE KLIILDRDGV VNQDSDAFVK SPDEWIALPG SLQAIARLTQ ADWTVVLATN DATA SEQUENCE QSGLARGLFD TATLNAIHDK XHRALAQXGG VVDAIFXCPH GPDDGCACRK DATA SEQUENCE PLPGXYRDIA RRYDVDLAGV PAVGDSLRDL QAAAQAGCAP WLVQTGNGRK DATA SEQUENCE TLAQGGLPEG TRVCEDLAAV AEQLLQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.370 176.600 -0.384 0.000 0.988 2 K CA 0.000 55.890 56.287 -0.661 0.000 0.838 2 K CB 0.000 31.644 32.500 -1.427 0.000 1.064 3 L N 4.163 125.285 121.223 -0.167 0.000 2.312 3 L HA 0.603 4.942 4.340 -0.001 0.000 0.281 3 L C -0.751 176.259 176.870 0.233 0.000 1.070 3 L CA -0.261 54.569 54.840 -0.017 0.000 0.805 3 L CB 0.978 42.967 42.059 -0.117 0.000 1.174 3 L HN 0.675 nan 8.230 nan 0.000 0.434 4 I N 5.358 126.059 120.570 0.218 0.000 2.582 4 I HA 0.511 4.681 4.170 -0.001 0.000 0.292 4 I C -1.244 174.885 176.117 0.019 0.000 1.066 4 I CA -0.586 60.786 61.300 0.119 0.000 1.053 4 I CB 1.565 39.554 38.000 -0.018 0.000 1.241 4 I HN 0.571 nan 8.210 nan 0.000 0.421 5 I N 7.774 128.358 120.570 0.023 0.000 2.378 5 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 5 I C -0.928 175.216 176.117 0.045 0.000 0.992 5 I CA -0.636 60.681 61.300 0.028 0.000 1.154 5 I CB 1.660 39.708 38.000 0.081 0.000 1.315 5 I HN 0.359 nan 8.210 nan 0.000 0.448 6 L N 4.720 125.958 121.223 0.026 0.000 2.346 6 L HA 0.462 4.801 4.340 -0.001 0.000 0.276 6 L C -0.373 176.534 176.870 0.062 0.000 1.006 6 L CA -0.790 54.070 54.840 0.034 0.000 0.817 6 L CB 1.923 43.985 42.059 0.005 0.000 1.272 6 L HN 0.509 nan 8.230 nan 0.000 0.421 7 D N 1.231 121.684 120.400 0.088 0.000 2.360 7 D HA 0.119 4.759 4.640 -0.001 0.000 0.242 7 D C 0.746 177.093 176.300 0.079 0.000 1.184 7 D CA 0.116 54.174 54.000 0.097 0.000 0.930 7 D CB 1.384 42.247 40.800 0.105 0.000 1.161 7 D HN 0.425 nan 8.370 nan 0.000 0.447 8 R N 0.498 121.057 120.500 0.098 0.000 1.986 8 R HA 0.048 4.388 4.340 -0.001 0.000 0.208 8 R C -0.283 176.067 176.300 0.083 0.000 1.376 8 R CA -0.049 56.124 56.100 0.121 0.000 1.075 8 R CB -0.093 30.323 30.300 0.194 0.000 0.925 8 R HN 0.526 nan 8.270 nan 0.000 0.475 9 D N -0.175 120.273 120.400 0.080 0.000 2.450 9 D HA 0.150 4.790 4.640 -0.001 0.000 0.247 9 D C 0.706 176.999 176.300 -0.011 0.000 1.162 9 D CA 1.515 55.525 54.000 0.017 0.000 0.879 9 D CB 1.002 41.816 40.800 0.024 0.000 1.163 9 D HN 0.683 nan 8.370 nan 0.000 0.472 10 G N 0.878 109.647 108.800 -0.052 0.000 2.199 10 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 10 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 10 G C 0.838 175.716 174.900 -0.037 0.000 0.982 10 G CA 0.367 45.439 45.100 -0.046 0.000 0.632 10 G HN 0.464 nan 8.290 nan 0.000 0.529 11 V N -0.941 118.954 119.914 -0.031 0.000 3.102 11 V HA 0.190 4.309 4.120 -0.001 0.000 0.225 11 V C 2.342 178.411 176.094 -0.042 0.000 1.301 11 V CA 1.298 63.584 62.300 -0.024 0.000 1.308 11 V CB 0.466 32.292 31.823 0.005 0.000 1.129 11 V HN 0.190 nan 8.190 nan 0.000 0.502 12 V N 1.766 121.660 119.914 -0.032 0.000 2.492 12 V HA 0.161 4.280 4.120 -0.001 0.000 0.241 12 V C 0.710 176.700 176.094 -0.174 0.000 1.041 12 V CA 1.234 63.513 62.300 -0.035 0.000 1.057 12 V CB -0.344 31.526 31.823 0.078 0.000 0.711 12 V HN 0.767 nan 8.190 nan 0.000 0.468 13 N N -0.218 118.323 118.700 -0.264 0.000 2.381 13 N HA 0.227 4.967 4.740 -0.001 0.000 0.294 13 N C -0.714 174.585 175.510 -0.352 0.000 1.216 13 N CA -0.725 51.986 53.050 -0.565 0.000 0.803 13 N CB 1.527 39.298 38.487 -1.192 0.000 1.372 13 N HN 0.225 nan 8.380 nan 0.000 0.500 14 Q N 0.305 119.889 119.800 -0.360 0.000 2.286 14 Q HA -0.041 4.298 4.340 -0.001 0.000 0.290 14 Q C -0.679 175.223 176.000 -0.163 0.000 1.049 14 Q CA 0.538 56.213 55.803 -0.215 0.000 0.923 14 Q CB 0.346 28.972 28.738 -0.187 0.000 1.183 14 Q HN 0.546 nan 8.270 nan 0.000 0.383 15 D N 0.751 121.084 120.400 -0.112 0.000 2.362 15 D HA 0.184 4.824 4.640 -0.001 0.000 0.242 15 D C -0.974 175.277 176.300 -0.082 0.000 1.132 15 D CA 0.110 54.058 54.000 -0.086 0.000 0.907 15 D CB 0.928 41.685 40.800 -0.072 0.000 1.195 15 D HN 0.310 nan 8.370 nan 0.000 0.429 16 S N 1.428 117.076 115.700 -0.087 0.000 2.572 16 S HA 0.225 4.694 4.470 -0.001 0.000 0.274 16 S C -0.197 174.326 174.600 -0.128 0.000 1.150 16 S CA -0.808 57.347 58.200 -0.075 0.000 0.944 16 S CB 1.304 64.486 63.200 -0.029 0.000 1.071 16 S HN 0.395 nan 8.310 nan 0.000 0.479 17 D N 3.322 123.665 120.400 -0.095 0.000 2.309 17 D HA 0.056 4.695 4.640 -0.001 0.000 0.212 17 D C 1.595 177.853 176.300 -0.071 0.000 0.968 17 D CA 1.292 55.225 54.000 -0.112 0.000 0.882 17 D CB 0.045 40.816 40.800 -0.048 0.000 0.918 17 D HN 0.599 nan 8.370 nan 0.000 0.503 18 A N -0.700 122.131 122.820 0.018 0.000 2.308 18 A HA 0.314 4.634 4.320 -0.001 0.000 0.217 18 A C -0.075 177.737 177.584 0.379 0.000 1.216 18 A CA -0.276 51.869 52.037 0.180 0.000 0.864 18 A CB -0.438 18.638 19.000 0.126 0.000 0.902 18 A HN 0.120 nan 8.150 nan 0.000 0.499 19 F N -3.572 116.417 119.950 0.065 0.000 2.183 19 F HA -0.175 4.352 4.527 -0.001 0.000 0.319 19 F C -0.023 175.827 175.800 0.084 0.000 1.286 19 F CA 0.031 58.092 58.000 0.102 0.000 0.916 19 F CB -0.432 38.661 39.000 0.156 0.000 4.130 19 F HN -0.140 nan 8.300 nan 0.000 0.145 20 V N 3.714 123.784 119.914 0.260 0.000 2.320 20 V HA 0.217 4.336 4.120 -0.001 0.000 0.265 20 V C 0.534 176.635 176.094 0.010 0.000 1.048 20 V CA -0.157 62.214 62.300 0.119 0.000 0.865 20 V CB 1.287 33.166 31.823 0.093 0.000 1.043 20 V HN 0.692 nan 8.190 nan 0.000 0.474 21 K N 2.475 122.885 120.400 0.017 0.000 2.374 21 K HA 0.268 4.587 4.320 -0.001 0.000 0.202 21 K C 0.387 176.904 176.600 -0.138 0.000 1.040 21 K CA 0.118 56.385 56.287 -0.033 0.000 1.085 21 K CB 0.867 33.479 32.500 0.187 0.000 0.873 21 K HN 0.728 nan 8.250 nan 0.000 0.539 22 S N -1.378 114.256 115.700 -0.110 0.000 2.588 22 S HA 0.288 4.757 4.470 -0.001 0.000 0.269 22 S C -2.750 171.824 174.600 -0.045 0.000 1.157 22 S CA -1.229 56.918 58.200 -0.089 0.000 0.824 22 S CB 1.817 65.003 63.200 -0.024 0.000 1.126 22 S HN -0.309 nan 8.310 nan 0.000 0.464 23 P HA -0.083 nan 4.420 nan 0.000 0.217 23 P C 0.577 177.928 177.300 0.084 0.000 1.148 23 P CA 1.364 64.459 63.100 -0.008 0.000 0.828 23 P CB -0.068 31.603 31.700 -0.049 0.000 0.783 24 D N -0.664 119.766 120.400 0.051 0.000 2.219 24 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 24 D C 1.599 177.942 176.300 0.072 0.000 0.970 24 D CA 0.957 54.993 54.000 0.060 0.000 0.851 24 D CB -0.339 40.481 40.800 0.034 0.000 0.943 24 D HN 0.370 nan 8.370 nan 0.000 0.488 25 E N -0.943 119.300 120.200 0.072 0.000 2.481 25 E HA -0.052 4.298 4.350 -0.001 0.000 0.195 25 E C 0.185 176.837 176.600 0.087 0.000 1.047 25 E CA -0.275 56.162 56.400 0.061 0.000 0.867 25 E CB 0.151 29.882 29.700 0.051 0.000 0.858 25 E HN 0.270 nan 8.360 nan 0.000 0.513 26 W N 2.026 123.294 121.300 -0.053 0.000 2.357 26 W HA 0.344 5.004 4.660 -0.001 0.000 0.317 26 W C -0.831 175.667 176.519 -0.034 0.000 1.101 26 W CA -0.156 57.158 57.345 -0.051 0.000 1.380 26 W CB 0.269 29.686 29.460 -0.071 0.000 1.266 26 W HN -0.181 nan 8.180 nan 0.000 0.419 27 I N 6.529 126.835 120.570 -0.440 0.000 2.418 27 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 27 I C 0.518 176.214 176.117 -0.701 0.000 1.008 27 I CA -1.184 59.877 61.300 -0.397 0.000 1.104 27 I CB 1.370 39.252 38.000 -0.196 0.000 1.264 27 I HN 0.476 nan 8.210 nan 0.000 0.438 28 A N 7.406 129.835 122.820 -0.652 0.000 2.511 28 A HA 0.398 4.718 4.320 -0.001 0.000 0.242 28 A C -0.016 177.384 177.584 -0.305 0.000 1.069 28 A CA -0.081 51.627 52.037 -0.547 0.000 0.763 28 A CB 0.134 18.997 19.000 -0.229 0.000 1.001 28 A HN 0.706 nan 8.150 nan 0.000 0.498 29 L N 3.217 124.284 121.223 -0.260 0.000 2.439 29 L HA 0.223 4.562 4.340 -0.001 0.000 0.269 29 L C -1.880 174.926 176.870 -0.106 0.000 1.179 29 L CA -1.642 53.102 54.840 -0.160 0.000 0.828 29 L CB 0.267 42.245 42.059 -0.135 0.000 1.106 29 L HN 0.468 nan 8.230 nan 0.000 0.467 30 P HA 0.004 nan 4.420 nan 0.000 0.261 30 P C 0.759 178.030 177.300 -0.049 0.000 1.183 30 P CA 0.923 63.990 63.100 -0.055 0.000 0.761 30 P CB 0.643 32.315 31.700 -0.046 0.000 0.785 31 G N 2.447 111.224 108.800 -0.039 0.000 2.234 31 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 31 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 31 G C 1.537 176.412 174.900 -0.041 0.000 0.987 31 G CA 0.618 45.696 45.100 -0.037 0.000 0.625 31 G HN 0.471 nan 8.290 nan 0.000 0.532 32 S N 0.082 115.754 115.700 -0.046 0.000 2.371 32 S HA 0.136 4.606 4.470 -0.001 0.000 0.224 32 S C 2.374 176.961 174.600 -0.021 0.000 1.029 32 S CA 1.341 59.514 58.200 -0.044 0.000 0.978 32 S CB -0.195 62.972 63.200 -0.056 0.000 0.833 32 S HN 0.466 nan 8.310 nan 0.000 0.466 33 L N 1.234 122.459 121.223 0.002 0.000 2.093 33 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 33 L C 2.773 179.649 176.870 0.010 0.000 1.085 33 L CA 1.228 56.087 54.840 0.032 0.000 0.755 33 L CB -0.568 41.531 42.059 0.067 0.000 0.904 33 L HN 0.384 nan 8.230 nan 0.000 0.435 34 Q N 0.390 120.188 119.800 -0.004 0.000 2.084 34 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 34 Q C 2.304 178.285 176.000 -0.032 0.000 0.978 34 Q CA 1.872 57.667 55.803 -0.012 0.000 0.844 34 Q CB -0.062 28.667 28.738 -0.015 0.000 0.898 34 Q HN 0.488 nan 8.270 nan 0.000 0.426 35 A N 0.790 123.580 122.820 -0.050 0.000 1.883 35 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 35 A C 2.004 179.530 177.584 -0.095 0.000 1.186 35 A CA 1.577 53.562 52.037 -0.086 0.000 0.624 35 A CB -0.750 18.188 19.000 -0.105 0.000 0.822 35 A HN 0.513 nan 8.150 nan 0.000 0.444 36 I N -0.371 120.161 120.570 -0.063 0.000 2.286 36 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 36 I C 2.937 179.041 176.117 -0.021 0.000 1.115 36 I CA 0.963 62.235 61.300 -0.047 0.000 1.392 36 I CB -0.299 37.696 38.000 -0.009 0.000 1.065 36 I HN 0.372 nan 8.210 nan 0.000 0.418 37 A N 0.900 123.715 122.820 -0.008 0.000 1.902 37 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 37 A C 2.394 179.977 177.584 -0.000 0.000 1.181 37 A CA 1.366 53.406 52.037 0.006 0.000 0.623 37 A CB -0.513 18.494 19.000 0.011 0.000 0.818 37 A HN 0.304 nan 8.150 nan 0.000 0.443 38 R N -0.498 119.987 120.500 -0.025 0.000 2.083 38 R HA -0.076 4.263 4.340 -0.001 0.000 0.237 38 R C 2.090 178.376 176.300 -0.024 0.000 1.137 38 R CA 1.577 57.660 56.100 -0.028 0.000 0.951 38 R CB -0.584 29.681 30.300 -0.059 0.000 0.851 38 R HN 0.502 nan 8.270 nan 0.000 0.434 39 L N -0.014 121.159 121.223 -0.084 0.000 2.017 39 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 39 L C 2.413 179.365 176.870 0.137 0.000 1.073 39 L CA 1.444 56.225 54.840 -0.098 0.000 0.745 39 L CB -0.818 41.045 42.059 -0.326 0.000 0.894 39 L HN 0.263 nan 8.230 nan 0.000 0.432 40 T N -0.969 113.637 114.554 0.085 0.000 2.665 40 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 40 T C 1.858 176.618 174.700 0.100 0.000 1.035 40 T CA 1.198 63.360 62.100 0.103 0.000 1.151 40 T CB -0.169 68.737 68.868 0.064 0.000 0.862 40 T HN 0.282 nan 8.240 nan 0.000 0.438 41 Q N 0.431 120.277 119.800 0.077 0.000 2.369 41 Q HA 0.195 4.534 4.340 -0.001 0.000 0.206 41 Q C 1.987 178.038 176.000 0.086 0.000 0.963 41 Q CA 0.669 56.511 55.803 0.065 0.000 0.894 41 Q CB -0.270 28.494 28.738 0.043 0.000 0.965 41 Q HN 0.573 nan 8.270 nan 0.000 0.475 42 A N 0.641 123.548 122.820 0.145 0.000 2.415 42 A HA 0.102 4.422 4.320 -0.001 0.000 0.248 42 A C -0.387 177.307 177.584 0.183 0.000 1.299 42 A CA -0.030 52.119 52.037 0.187 0.000 0.899 42 A CB 0.288 19.450 19.000 0.270 0.000 0.997 42 A HN 0.195 nan 8.150 nan 0.000 0.506 43 D N -2.333 118.147 120.400 0.133 0.000 3.017 43 D HA -0.142 4.497 4.640 -0.001 0.000 0.220 43 D C -0.834 175.457 176.300 -0.015 0.000 1.141 43 D CA 0.964 54.986 54.000 0.036 0.000 0.848 43 D CB -1.790 38.989 40.800 -0.035 0.000 1.102 43 D HN 0.675 nan 8.370 nan 0.000 0.427 44 W N 0.770 122.051 121.300 -0.030 0.000 2.316 44 W HA 0.376 5.035 4.660 -0.001 0.000 0.321 44 W C 0.937 177.428 176.519 -0.047 0.000 1.203 44 W CA -0.045 57.272 57.345 -0.047 0.000 1.214 44 W CB 0.884 30.307 29.460 -0.060 0.000 1.169 44 W HN -0.298 nan 8.180 nan 0.000 0.561 45 T N 3.213 117.848 114.554 0.135 0.000 2.728 45 T HA 0.352 4.701 4.350 -0.001 0.000 0.296 45 T C -0.415 174.320 174.700 0.059 0.000 0.940 45 T CA -0.506 61.624 62.100 0.050 0.000 1.013 45 T CB 0.256 69.079 68.868 -0.075 0.000 0.912 45 T HN 0.070 nan 8.240 nan 0.000 0.484 46 V N 5.143 125.095 119.914 0.065 0.000 2.370 46 V HA 0.462 4.582 4.120 -0.001 0.000 0.279 46 V C 0.037 176.153 176.094 0.037 0.000 1.029 46 V CA -0.614 61.712 62.300 0.044 0.000 0.870 46 V CB 1.374 33.221 31.823 0.040 0.000 0.984 46 V HN 0.636 nan 8.190 nan 0.000 0.451 47 V N 6.249 126.173 119.914 0.017 0.000 2.680 47 V HA 0.521 4.641 4.120 -0.001 0.000 0.309 47 V C -0.210 175.914 176.094 0.051 0.000 1.052 47 V CA -0.652 61.687 62.300 0.065 0.000 0.908 47 V CB 2.157 33.998 31.823 0.031 0.000 1.001 47 V HN 0.634 nan 8.190 nan 0.000 0.431 48 L N 3.351 124.626 121.223 0.088 0.000 2.322 48 L HA 0.867 5.206 4.340 -0.001 0.000 0.279 48 L C 0.136 177.047 176.870 0.068 0.000 1.036 48 L CA -0.524 54.347 54.840 0.052 0.000 0.807 48 L CB 1.724 43.791 42.059 0.012 0.000 1.226 48 L HN 0.757 nan 8.230 nan 0.000 0.433 49 A N 1.564 124.383 122.820 -0.003 0.000 2.375 49 A HA 0.646 4.966 4.320 -0.001 0.000 0.291 49 A C -0.559 177.048 177.584 0.038 0.000 1.160 49 A CA -0.407 51.596 52.037 -0.056 0.000 0.747 49 A CB 1.626 20.364 19.000 -0.436 0.000 1.170 49 A HN 0.577 nan 8.150 nan 0.000 0.458 50 T N 1.837 116.449 114.554 0.096 0.000 2.971 50 T HA 0.447 4.796 4.350 -0.001 0.000 0.304 50 T C -1.080 173.713 174.700 0.154 0.000 1.038 50 T CA -0.634 61.547 62.100 0.135 0.000 1.007 50 T CB 0.595 69.560 68.868 0.162 0.000 1.055 50 T HN 0.513 nan 8.240 nan 0.000 0.451 51 N N 3.991 122.785 118.700 0.156 0.000 2.470 51 N HA 0.285 5.025 4.740 -0.001 0.000 0.268 51 N C -0.394 175.232 175.510 0.193 0.000 1.136 51 N CA -0.085 53.064 53.050 0.164 0.000 0.961 51 N CB 0.898 39.475 38.487 0.150 0.000 1.067 51 N HN 0.497 nan 8.380 nan 0.000 0.468 52 Q N 0.773 120.690 119.800 0.195 0.000 3.075 52 Q HA 0.127 4.467 4.340 -0.001 0.000 0.318 52 Q C 0.413 176.516 176.000 0.171 0.000 0.907 52 Q CA -0.135 55.819 55.803 0.251 0.000 0.882 52 Q CB 0.352 29.254 28.738 0.273 0.000 1.386 52 Q HN 0.678 nan 8.270 nan 0.000 0.408 53 S N -1.830 113.983 115.700 0.189 0.000 2.555 53 S HA -0.050 4.420 4.470 -0.001 0.000 0.230 53 S C 1.708 176.265 174.600 -0.071 0.000 0.978 53 S CA 0.796 59.052 58.200 0.093 0.000 0.934 53 S CB 0.025 63.327 63.200 0.169 0.000 0.766 53 S HN 0.529 nan 8.310 nan 0.000 0.533 54 G N 2.025 110.778 108.800 -0.079 0.000 2.462 54 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.220 54 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.220 54 G C 1.299 175.566 174.900 -1.054 0.000 1.121 54 G CA 0.906 45.654 45.100 -0.586 0.000 0.758 54 G HN 0.539 nan 8.290 nan 0.000 0.559 55 L N 0.394 121.138 121.223 -0.798 0.000 2.023 55 L HA 0.016 4.355 4.340 -0.001 0.000 0.205 55 L C 3.386 180.047 176.870 -0.348 0.000 1.073 55 L CA 1.066 55.557 54.840 -0.580 0.000 0.745 55 L CB -0.441 41.451 42.059 -0.279 0.000 0.900 55 L HN 0.269 nan 8.230 nan 0.000 0.435 56 A N 0.130 122.807 122.820 -0.237 0.000 1.972 56 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 56 A C 2.234 179.721 177.584 -0.163 0.000 1.169 56 A CA 1.369 53.318 52.037 -0.147 0.000 0.635 56 A CB -0.471 18.491 19.000 -0.064 0.000 0.810 56 A HN 0.369 nan 8.150 nan 0.000 0.446 57 R N -1.108 119.251 120.500 -0.236 0.000 2.313 57 R HA 0.201 4.541 4.340 -0.001 0.000 0.199 57 R C 1.151 177.298 176.300 -0.255 0.000 0.958 57 R CA 0.431 56.387 56.100 -0.240 0.000 1.047 57 R CB -0.204 29.899 30.300 -0.327 0.000 0.955 57 R HN 0.624 nan 8.270 nan 0.000 0.481 58 G N 1.259 109.891 108.800 -0.280 0.000 2.249 58 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.273 58 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.273 58 G C 0.452 175.212 174.900 -0.234 0.000 1.036 58 G CA -0.096 44.866 45.100 -0.230 0.000 0.824 58 G HN 0.158 nan 8.290 nan 0.000 0.504 59 L N -1.253 119.754 121.223 -0.360 0.000 2.270 59 L HA 0.444 4.783 4.340 -0.001 0.000 0.210 59 L C 1.223 178.082 176.870 -0.019 0.000 1.104 59 L CA 1.732 56.442 54.840 -0.217 0.000 0.804 59 L CB -0.727 41.173 42.059 -0.265 0.000 0.937 59 L HN 0.653 nan 8.230 nan 0.000 0.450 60 F N -3.072 116.834 119.950 -0.074 0.000 2.779 60 F HA 0.574 5.100 4.527 -0.001 0.000 0.316 60 F C -1.045 174.725 175.800 -0.050 0.000 1.164 60 F CA -1.762 56.207 58.000 -0.051 0.000 0.924 60 F CB 0.632 39.608 39.000 -0.040 0.000 1.348 60 F HN -0.111 nan 8.300 nan 0.000 0.467 61 D N -1.013 119.526 120.400 0.232 0.000 2.449 61 D HA 0.289 4.928 4.640 -0.001 0.000 0.250 61 D C 0.365 176.767 176.300 0.169 0.000 1.050 61 D CA -0.487 53.578 54.000 0.109 0.000 1.024 61 D CB 1.375 42.206 40.800 0.051 0.000 1.218 61 D HN 0.615 nan 8.370 nan 0.000 0.566 62 T N 0.147 114.750 114.554 0.081 0.000 2.803 62 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 62 T C 1.780 176.505 174.700 0.041 0.000 1.052 62 T CA 1.907 64.047 62.100 0.067 0.000 1.136 62 T CB -0.346 68.540 68.868 0.028 0.000 0.864 62 T HN 0.615 nan 8.240 nan 0.000 0.467 63 A N 1.193 124.031 122.820 0.030 0.000 1.898 63 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 63 A C 2.576 180.150 177.584 -0.017 0.000 1.181 63 A CA 1.915 53.955 52.037 0.005 0.000 0.620 63 A CB -1.155 17.848 19.000 0.005 0.000 0.819 63 A HN 0.441 nan 8.150 nan 0.000 0.442 64 T N 0.062 114.617 114.554 0.002 0.000 2.777 64 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 64 T C 1.832 176.427 174.700 -0.175 0.000 1.040 64 T CA 1.463 63.527 62.100 -0.060 0.000 1.141 64 T CB -0.338 68.521 68.868 -0.015 0.000 0.868 64 T HN 0.293 nan 8.240 nan 0.000 0.444 65 L N 2.169 123.310 121.223 -0.137 0.000 2.017 65 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 65 L C 1.978 178.652 176.870 -0.327 0.000 1.073 65 L CA 1.739 56.407 54.840 -0.287 0.000 0.745 65 L CB -0.913 41.111 42.059 -0.060 0.000 0.894 65 L HN 0.112 nan 8.230 nan 0.000 0.432 66 N N 0.212 118.834 118.700 -0.130 0.000 2.104 66 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 66 N C 1.833 177.285 175.510 -0.097 0.000 1.024 66 N CA 1.652 54.666 53.050 -0.060 0.000 0.853 66 N CB -0.588 37.894 38.487 -0.007 0.000 1.008 66 N HN 0.542 nan 8.380 nan 0.000 0.424 67 A N 1.114 123.860 122.820 -0.122 0.000 1.902 67 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 67 A C 2.352 179.813 177.584 -0.206 0.000 1.181 67 A CA 0.975 52.937 52.037 -0.126 0.000 0.623 67 A CB -0.706 18.233 19.000 -0.102 0.000 0.818 67 A HN 0.232 nan 8.150 nan 0.000 0.443 68 I N -1.113 119.273 120.570 -0.307 0.000 2.208 68 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 68 I C 2.354 178.128 176.117 -0.573 0.000 1.097 68 I CA 1.799 62.832 61.300 -0.445 0.000 1.363 68 I CB -0.547 37.153 38.000 -0.500 0.000 1.051 68 I HN 0.473 nan 8.210 nan 0.000 0.413 69 H N -0.144 118.689 119.070 -0.394 0.000 2.462 69 H HA -0.127 4.429 4.556 -0.001 0.000 0.292 69 H C 1.657 176.758 175.328 -0.378 0.000 1.049 69 H CA 0.714 56.496 56.048 -0.444 0.000 1.334 69 H CB 0.120 29.733 29.762 -0.248 0.000 1.404 69 H HN 0.302 nan 8.280 nan 0.000 0.544 70 D N 0.869 121.220 120.400 -0.081 0.000 2.144 70 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 70 D C 1.243 177.471 176.300 -0.120 0.000 0.978 70 D CA 0.722 54.714 54.000 -0.014 0.000 0.833 70 D CB 0.061 40.854 40.800 -0.012 0.000 0.961 70 D HN 0.311 nan 8.370 nan 0.000 0.470 74 R N 1.410 121.948 120.500 0.063 0.000 2.096 74 R HA 0.034 4.374 4.340 -0.001 0.000 0.235 74 R C 2.171 178.491 176.300 0.033 0.000 1.127 74 R CA 1.410 57.529 56.100 0.032 0.000 0.968 74 R CB -0.071 30.233 30.300 0.006 0.000 0.861 74 R HN 0.196 nan 8.270 nan 0.000 0.440 75 A N 1.082 123.918 122.820 0.027 0.000 1.930 75 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 75 A C 2.156 179.782 177.584 0.070 0.000 1.175 75 A CA 0.954 53.029 52.037 0.064 0.000 0.627 75 A CB -0.371 18.703 19.000 0.123 0.000 0.815 75 A HN 0.167 nan 8.150 nan 0.000 0.443 76 L N -0.872 120.393 121.223 0.069 0.000 2.093 76 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 76 L C 3.070 179.976 176.870 0.059 0.000 1.085 76 L CA 0.924 55.807 54.840 0.072 0.000 0.755 76 L CB -0.444 41.666 42.059 0.085 0.000 0.904 76 L HN 0.438 nan 8.230 nan 0.000 0.435 77 A N -0.809 122.045 122.820 0.057 0.000 1.972 77 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 77 A C 1.492 179.095 177.584 0.032 0.000 1.169 77 A CA 0.791 52.852 52.037 0.040 0.000 0.635 77 A CB -0.373 18.646 19.000 0.031 0.000 0.810 77 A HN 0.346 nan 8.150 nan 0.000 0.446 81 G N -0.172 108.650 108.800 0.038 0.000 2.389 81 G HA2 0.615 4.574 3.960 -0.001 0.000 0.317 81 G HA3 0.615 4.574 3.960 -0.001 0.000 0.317 81 G C -0.952 173.983 174.900 0.058 0.000 1.137 81 G CA -0.610 44.516 45.100 0.044 0.000 0.870 81 G HN 0.622 nan 8.290 nan 0.000 0.496 82 V N 1.549 121.501 119.914 0.064 0.000 2.686 82 V HA 0.323 4.442 4.120 -0.001 0.000 0.306 82 V C -0.459 175.690 176.094 0.092 0.000 1.065 82 V CA -0.692 61.656 62.300 0.079 0.000 0.894 82 V CB 2.068 33.927 31.823 0.060 0.000 1.004 82 V HN 0.545 nan 8.190 nan 0.000 0.424 83 V N 3.501 123.496 119.914 0.135 0.000 2.318 83 V HA 0.188 4.308 4.120 -0.001 0.000 0.271 83 V C 0.975 177.155 176.094 0.144 0.000 1.030 83 V CA 0.016 62.394 62.300 0.131 0.000 0.844 83 V CB 1.229 33.123 31.823 0.118 0.000 1.015 83 V HN 1.047 nan 8.190 nan 0.000 0.460 84 D N 4.091 124.563 120.400 0.120 0.000 2.178 84 D HA 0.089 4.729 4.640 -0.001 0.000 0.201 84 D C 0.644 177.036 176.300 0.152 0.000 0.980 84 D CA 1.467 55.547 54.000 0.132 0.000 0.842 84 D CB 0.354 41.254 40.800 0.167 0.000 0.948 84 D HN 0.734 nan 8.370 nan 0.000 0.472 85 A N -0.878 122.048 122.820 0.176 0.000 2.605 85 A HA 0.578 4.897 4.320 -0.001 0.000 0.294 85 A C -1.535 176.124 177.584 0.125 0.000 1.062 85 A CA -0.702 51.422 52.037 0.145 0.000 0.682 85 A CB 1.022 20.183 19.000 0.269 0.000 1.278 85 A HN 0.093 nan 8.150 nan 0.000 0.410 86 I N 1.739 122.302 120.570 -0.012 0.000 2.411 86 I HA 0.425 4.595 4.170 -0.001 0.000 0.284 86 I C -0.885 175.181 176.117 -0.085 0.000 1.012 86 I CA -0.126 61.156 61.300 -0.030 0.000 1.119 86 I CB 1.114 38.998 38.000 -0.192 0.000 1.261 86 I HN 0.614 nan 8.210 nan 0.000 0.448 90 P HA 0.165 nan 4.420 nan 0.000 0.261 90 P C 0.074 177.215 177.300 -0.265 0.000 1.268 90 P CA 0.536 63.507 63.100 -0.215 0.000 0.833 90 P CB -0.103 31.420 31.700 -0.295 0.000 1.231 91 H N -0.267 118.827 119.070 0.041 0.000 2.505 91 H HA 0.530 5.086 4.556 -0.001 0.000 0.355 91 H C 1.354 176.701 175.328 0.032 0.000 1.179 91 H CA -0.031 56.034 56.048 0.028 0.000 1.343 91 H CB 0.455 30.238 29.762 0.035 0.000 1.501 91 H HN -0.032 nan 8.280 nan 0.000 0.569 92 G N 0.543 109.431 108.800 0.147 0.000 2.547 92 G HA2 0.157 4.117 3.960 -0.001 0.000 0.291 92 G HA3 0.157 4.117 3.960 -0.001 0.000 0.291 92 G C -1.531 173.428 174.900 0.098 0.000 1.211 92 G CA -1.460 43.696 45.100 0.092 0.000 0.950 92 G HN 0.444 nan 8.290 nan 0.000 0.504 93 P HA -0.062 nan 4.420 nan 0.000 0.217 93 P C 0.610 177.942 177.300 0.053 0.000 1.148 93 P CA 1.249 64.392 63.100 0.071 0.000 0.828 93 P CB 0.308 32.047 31.700 0.065 0.000 0.783 94 D N -1.926 118.501 120.400 0.046 0.000 2.462 94 D HA 0.032 4.672 4.640 -0.001 0.000 0.221 94 D C 0.292 176.606 176.300 0.024 0.000 1.173 94 D CA 0.071 54.089 54.000 0.030 0.000 0.831 94 D CB 0.065 40.879 40.800 0.024 0.000 1.001 94 D HN 0.104 nan 8.370 nan 0.000 0.499 95 D N 0.445 120.865 120.400 0.034 0.000 2.363 95 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 95 D C 1.728 178.003 176.300 -0.041 0.000 0.994 95 D CA 0.372 54.382 54.000 0.017 0.000 0.890 95 D CB -0.030 40.816 40.800 0.076 0.000 0.906 95 D HN 0.272 nan 8.370 nan 0.000 0.530 96 G N 1.227 110.009 108.800 -0.031 0.000 2.283 96 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.280 96 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.280 96 G C 0.837 175.682 174.900 -0.092 0.000 1.029 96 G CA 0.578 45.652 45.100 -0.043 0.000 0.840 96 G HN 0.542 nan 8.290 nan 0.000 0.505 97 C N -2.050 117.149 119.300 -0.167 0.000 2.633 97 C HA 0.812 5.271 4.460 -0.001 0.000 0.345 97 C C 1.913 176.844 174.990 -0.097 0.000 1.384 97 C CA 0.275 59.138 59.018 -0.259 0.000 2.418 97 C CB 1.206 28.585 27.740 -0.600 0.000 2.425 97 C HN 1.541 nan 8.230 nan 0.000 0.705 98 A N -0.536 122.247 122.820 -0.062 0.000 2.348 98 A HA 0.255 4.575 4.320 -0.001 0.000 0.224 98 A C 1.465 179.080 177.584 0.052 0.000 1.227 98 A CA 0.622 52.662 52.037 0.005 0.000 0.885 98 A CB -0.761 18.247 19.000 0.013 0.000 0.933 98 A HN 1.299 nan 8.150 nan 0.000 0.506 99 C N -2.039 117.303 119.300 0.070 0.000 3.065 99 C HA 0.423 4.882 4.460 -0.001 0.000 0.285 99 C C 0.975 176.057 174.990 0.153 0.000 1.257 99 C CA -0.628 58.469 59.018 0.131 0.000 1.691 99 C CB -1.407 26.437 27.740 0.173 0.000 2.089 99 C HN 0.494 nan 8.230 nan 0.000 0.630 100 R N 2.979 123.561 120.500 0.136 0.000 2.242 100 R HA 0.248 4.588 4.340 -0.001 0.000 0.334 100 R C -0.215 176.160 176.300 0.126 0.000 1.071 100 R CA -0.046 56.139 56.100 0.143 0.000 0.922 100 R CB 0.420 30.800 30.300 0.133 0.000 1.023 100 R HN 0.489 nan 8.270 nan 0.000 0.458 101 K N 5.795 126.283 120.400 0.147 0.000 2.527 101 K HA -0.013 4.307 4.320 -0.001 0.000 0.278 101 K C -1.639 175.017 176.600 0.093 0.000 0.981 101 K CA -0.900 55.469 56.287 0.137 0.000 1.009 101 K CB 0.486 33.084 32.500 0.164 0.000 0.895 101 K HN 0.521 nan 8.250 nan 0.000 0.493 102 P HA -0.007 nan 4.420 nan 0.000 0.253 102 P C -0.124 177.208 177.300 0.053 0.000 1.260 102 P CA 0.334 63.466 63.100 0.052 0.000 0.800 102 P CB 0.247 31.964 31.700 0.027 0.000 1.162 103 L N 2.231 123.497 121.223 0.071 0.000 2.483 103 L HA 0.095 4.434 4.340 -0.001 0.000 0.276 103 L C -0.875 176.061 176.870 0.111 0.000 1.213 103 L CA -1.341 53.542 54.840 0.072 0.000 0.843 103 L CB 0.013 42.113 42.059 0.069 0.000 1.107 103 L HN -0.121 nan 8.230 nan 0.000 0.487 104 P HA 0.062 nan 4.420 nan 0.000 0.257 104 P C 0.744 178.168 177.300 0.207 0.000 1.281 104 P CA 0.005 63.193 63.100 0.147 0.000 0.826 104 P CB 0.263 32.000 31.700 0.061 0.000 1.237 108 R N 1.140 121.705 120.500 0.109 0.000 2.092 108 R HA -0.097 4.242 4.340 -0.001 0.000 0.231 108 R C 0.707 177.021 176.300 0.024 0.000 1.119 108 R CA 1.739 57.877 56.100 0.063 0.000 0.970 108 R CB -0.235 30.108 30.300 0.070 0.000 0.864 108 R HN 0.350 nan 8.270 nan 0.000 0.440 109 D N 1.006 121.408 120.400 0.002 0.000 2.123 109 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 109 D C 1.967 178.216 176.300 -0.084 0.000 0.992 109 D CA 1.089 55.104 54.000 0.025 0.000 0.833 109 D CB -0.215 40.666 40.800 0.134 0.000 0.954 109 D HN 0.205 nan 8.370 nan 0.000 0.455 110 I N 1.074 121.415 120.570 -0.382 0.000 2.226 110 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 110 I C 2.471 178.599 176.117 0.017 0.000 1.100 110 I CA 0.964 62.020 61.300 -0.406 0.000 1.374 110 I CB -0.174 37.481 38.000 -0.574 0.000 1.057 110 I HN -0.076 nan 8.210 nan 0.000 0.413 111 A N 0.751 123.577 122.820 0.010 0.000 1.902 111 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 111 A C 2.471 180.104 177.584 0.082 0.000 1.181 111 A CA 1.580 53.657 52.037 0.067 0.000 0.623 111 A CB -0.580 18.452 19.000 0.053 0.000 0.818 111 A HN 0.302 nan 8.150 nan 0.000 0.443 112 R N -0.039 120.497 120.500 0.060 0.000 2.075 112 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 112 R C 2.268 178.594 176.300 0.044 0.000 1.126 112 R CA 1.922 58.054 56.100 0.053 0.000 0.963 112 R CB -0.479 29.852 30.300 0.051 0.000 0.858 112 R HN 0.437 nan 8.270 nan 0.000 0.435 113 R N -0.220 120.311 120.500 0.052 0.000 2.096 113 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 113 R C 1.226 177.387 176.300 -0.232 0.000 1.127 113 R CA 1.796 57.858 56.100 -0.064 0.000 0.968 113 R CB -0.590 29.721 30.300 0.019 0.000 0.861 113 R HN 0.343 nan 8.270 nan 0.000 0.440 114 Y N -0.225 120.104 120.300 0.050 0.000 2.458 114 Y HA 0.224 4.773 4.550 -0.001 0.000 0.256 114 Y C -0.023 175.888 175.900 0.019 0.000 1.159 114 Y CA 0.116 58.236 58.100 0.034 0.000 1.261 114 Y CB 0.263 38.739 38.460 0.027 0.000 1.119 114 Y HN 0.141 nan 8.280 nan 0.000 0.524 115 D N 0.902 121.372 120.400 0.118 0.000 2.697 115 D HA -0.148 4.492 4.640 -0.001 0.000 0.238 115 D C -0.835 175.512 176.300 0.078 0.000 1.152 115 D CA 0.835 54.880 54.000 0.075 0.000 0.666 115 D CB -0.889 39.940 40.800 0.047 0.000 1.037 115 D HN 0.165 nan 8.370 nan 0.000 0.423 116 V N -2.269 117.698 119.914 0.089 0.000 2.960 116 V HA 0.661 4.781 4.120 -0.001 0.000 0.315 116 V C 0.229 176.352 176.094 0.048 0.000 1.087 116 V CA -1.065 61.272 62.300 0.061 0.000 0.982 116 V CB 2.119 33.975 31.823 0.056 0.000 1.039 116 V HN 0.118 nan 8.190 nan 0.000 0.437 117 D N 1.440 121.861 120.400 0.034 0.000 2.308 117 D HA 0.319 4.958 4.640 -0.001 0.000 0.251 117 D C 0.755 177.076 176.300 0.035 0.000 1.127 117 D CA -0.099 53.919 54.000 0.032 0.000 0.876 117 D CB 1.814 42.629 40.800 0.024 0.000 1.176 117 D HN 0.660 nan 8.370 nan 0.000 0.446 118 L N 2.597 123.844 121.223 0.041 0.000 2.554 118 L HA 0.114 4.453 4.340 -0.001 0.000 0.226 118 L C 1.266 178.166 176.870 0.050 0.000 1.137 118 L CA -0.139 54.731 54.840 0.050 0.000 0.863 118 L CB -0.301 41.794 42.059 0.060 0.000 0.985 118 L HN 0.388 nan 8.230 nan 0.000 0.451 119 A N 0.575 123.419 122.820 0.040 0.000 2.573 119 A HA 0.297 4.616 4.320 -0.001 0.000 0.250 119 A C 1.531 179.149 177.584 0.056 0.000 1.049 119 A CA 0.842 52.903 52.037 0.040 0.000 0.767 119 A CB -0.509 18.509 19.000 0.029 0.000 0.965 119 A HN 0.621 nan 8.150 nan 0.000 0.514 120 G N 1.415 110.259 108.800 0.074 0.000 2.205 120 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.261 120 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.261 120 G C 0.357 175.349 174.900 0.153 0.000 0.980 120 G CA 0.181 45.347 45.100 0.110 0.000 0.632 120 G HN 1.500 nan 8.290 nan 0.000 0.533 121 V N 3.989 123.980 119.914 0.127 0.000 2.485 121 V HA 0.325 4.445 4.120 -0.001 0.000 0.287 121 V C -1.107 175.097 176.094 0.183 0.000 1.022 121 V CA -0.687 61.699 62.300 0.144 0.000 1.067 121 V CB 0.955 32.838 31.823 0.099 0.000 0.967 121 V HN 0.288 nan 8.190 nan 0.000 0.479 122 P HA 0.299 nan 4.420 nan 0.000 0.271 122 P C -0.804 176.554 177.300 0.096 0.000 1.220 122 P CA -0.148 63.033 63.100 0.135 0.000 0.768 122 P CB 1.067 32.619 31.700 -0.247 0.000 0.848 123 A N 4.007 126.937 122.820 0.183 0.000 2.363 123 A HA 0.493 4.813 4.320 -0.001 0.000 0.296 123 A C -0.550 177.137 177.584 0.172 0.000 1.237 123 A CA -0.650 51.491 52.037 0.173 0.000 0.773 123 A CB 0.795 19.900 19.000 0.176 0.000 1.153 123 A HN 0.306 nan 8.150 nan 0.000 0.473 124 V N 2.191 122.168 119.914 0.104 0.000 2.407 124 V HA 0.789 4.909 4.120 -0.001 0.000 0.278 124 V C 0.806 176.962 176.094 0.103 0.000 1.037 124 V CA 0.341 62.700 62.300 0.098 0.000 0.900 124 V CB 1.260 33.078 31.823 -0.009 0.000 0.983 124 V HN 1.143 nan 8.190 nan 0.000 0.459 125 G N 2.420 111.283 108.800 0.104 0.000 2.695 125 G HA2 0.574 4.534 3.960 -0.001 0.000 0.290 125 G HA3 0.574 4.534 3.960 -0.001 0.000 0.290 125 G C -0.336 174.601 174.900 0.060 0.000 1.410 125 G CA -0.127 45.024 45.100 0.085 0.000 0.844 125 G HN 0.616 nan 8.290 nan 0.000 0.478 126 D N -1.466 118.960 120.400 0.043 0.000 2.433 126 D HA 0.155 4.794 4.640 -0.001 0.000 0.211 126 D C 0.413 176.724 176.300 0.018 0.000 1.114 126 D CA 0.047 54.062 54.000 0.024 0.000 0.837 126 D CB 0.746 41.552 40.800 0.009 0.000 0.984 126 D HN 0.165 nan 8.370 nan 0.000 0.505 127 S N 0.353 116.068 115.700 0.025 0.000 2.568 127 S HA 0.284 4.753 4.470 -0.001 0.000 0.293 127 S C 0.660 175.270 174.600 0.018 0.000 1.089 127 S CA -0.698 57.512 58.200 0.017 0.000 0.945 127 S CB 2.482 65.693 63.200 0.019 0.000 1.077 127 S HN 0.028 nan 8.310 nan 0.000 0.485 128 L N 2.926 124.155 121.223 0.009 0.000 2.081 128 L HA -0.144 4.195 4.340 -0.001 0.000 0.212 128 L C 2.533 179.407 176.870 0.006 0.000 1.080 128 L CA 1.862 56.704 54.840 0.003 0.000 0.754 128 L CB -0.584 41.474 42.059 -0.001 0.000 0.893 128 L HN 0.825 nan 8.230 nan 0.000 0.433 129 R N -1.258 119.253 120.500 0.018 0.000 2.120 129 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 129 R C 1.547 177.867 176.300 0.033 0.000 1.123 129 R CA 1.566 57.682 56.100 0.027 0.000 0.975 129 R CB -1.056 29.271 30.300 0.044 0.000 0.866 129 R HN 0.375 nan 8.270 nan 0.000 0.446 130 D N 1.640 122.068 120.400 0.046 0.000 2.117 130 D HA -0.095 4.545 4.640 -0.001 0.000 0.198 130 D C 2.225 178.510 176.300 -0.025 0.000 0.982 130 D CA 1.196 55.234 54.000 0.063 0.000 0.828 130 D CB -0.165 40.691 40.800 0.093 0.000 0.967 130 D HN 0.280 nan 8.370 nan 0.000 0.464 131 L N 0.586 121.797 121.223 -0.019 0.000 2.046 131 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 131 L C 2.566 179.382 176.870 -0.090 0.000 1.077 131 L CA 1.117 55.929 54.840 -0.047 0.000 0.747 131 L CB -0.505 41.540 42.059 -0.023 0.000 0.896 131 L HN -0.025 nan 8.230 nan 0.000 0.432 132 Q N -0.028 119.732 119.800 -0.068 0.000 2.083 132 Q HA -0.119 4.220 4.340 -0.001 0.000 0.198 132 Q C 2.512 178.446 176.000 -0.110 0.000 0.969 132 Q CA 1.370 57.132 55.803 -0.068 0.000 0.838 132 Q CB -0.218 28.500 28.738 -0.033 0.000 0.900 132 Q HN 0.548 nan 8.270 nan 0.000 0.436 133 A N 1.314 124.053 122.820 -0.136 0.000 1.877 133 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 133 A C 2.309 179.588 177.584 -0.509 0.000 1.186 133 A CA 1.689 53.605 52.037 -0.202 0.000 0.620 133 A CB -0.839 18.123 19.000 -0.062 0.000 0.822 133 A HN 0.391 nan 8.150 nan 0.000 0.443 134 A N -0.198 122.177 122.820 -0.741 0.000 1.877 134 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 134 A C 2.528 179.917 177.584 -0.324 0.000 1.186 134 A CA 2.187 53.742 52.037 -0.803 0.000 0.620 134 A CB -1.086 17.599 19.000 -0.525 0.000 0.822 134 A HN 1.086 nan 8.150 nan 0.000 0.443 135 A N -0.881 121.819 122.820 -0.200 0.000 1.933 135 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 135 A C 2.110 179.644 177.584 -0.084 0.000 1.175 135 A CA 1.650 53.624 52.037 -0.106 0.000 0.628 135 A CB -0.565 18.389 19.000 -0.077 0.000 0.814 135 A HN 0.651 nan 8.150 nan 0.000 0.444 136 Q N -0.850 118.895 119.800 -0.092 0.000 2.170 136 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 136 Q C 2.250 178.229 176.000 -0.036 0.000 0.976 136 Q CA 1.264 57.035 55.803 -0.052 0.000 0.858 136 Q CB -0.310 28.404 28.738 -0.041 0.000 0.907 136 Q HN 0.697 nan 8.270 nan 0.000 0.433 137 A N -0.413 122.373 122.820 -0.056 0.000 2.067 137 A HA 0.185 4.505 4.320 -0.001 0.000 0.217 137 A C 1.559 179.146 177.584 0.003 0.000 1.156 137 A CA 1.153 53.188 52.037 -0.003 0.000 0.683 137 A CB -0.077 18.948 19.000 0.042 0.000 0.808 137 A HN 0.479 nan 8.150 nan 0.000 0.455 138 G N -2.541 106.248 108.800 -0.019 0.000 2.175 138 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.182 138 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.182 138 G C 0.237 175.143 174.900 0.010 0.000 1.003 138 G CA -0.159 44.940 45.100 -0.001 0.000 0.666 138 G HN 0.563 nan 8.290 nan 0.000 0.506 139 C N 1.001 120.300 119.300 -0.000 0.000 2.639 139 C HA 0.698 5.157 4.460 -0.001 0.000 0.360 139 C C 1.438 176.454 174.990 0.043 0.000 1.351 139 C CA 0.403 59.443 59.018 0.036 0.000 2.408 139 C CB 0.767 28.526 27.740 0.031 0.000 2.517 139 C HN 1.239 nan 8.230 nan 0.000 0.696 140 A N 2.651 125.535 122.820 0.108 0.000 2.260 140 A HA 0.582 4.902 4.320 -0.001 0.000 0.312 140 A C -2.535 175.166 177.584 0.195 0.000 1.321 140 A CA -1.002 51.109 52.037 0.124 0.000 0.928 140 A CB -0.271 18.846 19.000 0.196 0.000 1.158 140 A HN 0.696 nan 8.150 nan 0.000 0.542 141 P HA 0.319 nan 4.420 nan 0.000 0.280 141 P C -1.225 176.134 177.300 0.098 0.000 1.244 141 P CA -0.051 63.109 63.100 0.099 0.000 0.784 141 P CB 0.505 32.202 31.700 -0.006 0.000 0.913 142 W N 3.168 124.457 121.300 -0.018 0.000 2.683 142 W HA 0.499 5.159 4.660 -0.000 0.000 0.329 142 W C -0.895 175.613 176.519 -0.018 0.000 1.037 142 W CA -0.470 56.864 57.345 -0.019 0.000 1.232 142 W CB 1.298 30.745 29.460 -0.023 0.000 1.390 142 W HN 0.155 nan 8.180 nan 0.000 0.465 143 L N 5.631 126.946 121.223 0.154 0.000 2.307 143 L HA 0.785 5.125 4.340 -0.001 0.000 0.284 143 L C -0.356 176.572 176.870 0.097 0.000 1.023 143 L CA -0.902 53.993 54.840 0.092 0.000 0.810 143 L CB 0.961 43.038 42.059 0.030 0.000 1.231 143 L HN 0.274 nan 8.230 nan 0.000 0.423 144 V N 2.468 122.426 119.914 0.074 0.000 2.834 144 V HA 0.494 4.613 4.120 -0.001 0.000 0.313 144 V C 0.654 176.763 176.094 0.024 0.000 1.060 144 V CA -0.443 61.888 62.300 0.052 0.000 0.989 144 V CB 1.450 33.294 31.823 0.035 0.000 1.041 144 V HN 0.914 nan 8.190 nan 0.000 0.459 145 Q N 0.673 120.481 119.800 0.014 0.000 2.432 145 Q HA 0.075 4.415 4.340 -0.001 0.000 0.205 145 Q C 1.015 177.010 176.000 -0.008 0.000 0.945 145 Q CA 0.785 56.589 55.803 0.002 0.000 0.924 145 Q CB 0.170 28.908 28.738 -0.000 0.000 1.016 145 Q HN 1.044 nan 8.270 nan 0.000 0.503 146 T N -2.568 111.979 114.554 -0.012 0.000 2.748 146 T HA 0.414 4.764 4.350 -0.001 0.000 0.304 146 T C 1.112 175.796 174.700 -0.026 0.000 1.041 146 T CA -0.137 61.947 62.100 -0.025 0.000 1.033 146 T CB 1.005 69.851 68.868 -0.036 0.000 0.995 146 T HN 0.441 nan 8.240 nan 0.000 0.536 147 G N 1.905 110.682 108.800 -0.037 0.000 2.611 147 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.301 147 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.301 147 G C 0.659 175.542 174.900 -0.029 0.000 1.233 147 G CA 0.329 45.406 45.100 -0.038 0.000 0.993 147 G HN 0.822 nan 8.290 nan 0.000 0.553 148 N N 2.477 121.163 118.700 -0.024 0.000 2.515 148 N HA 0.089 4.828 4.740 -0.001 0.000 0.191 148 N C 2.050 177.553 175.510 -0.011 0.000 1.182 148 N CA 1.428 54.467 53.050 -0.019 0.000 0.879 148 N CB -0.374 38.103 38.487 -0.017 0.000 0.984 148 N HN 0.764 nan 8.380 nan 0.000 0.453 149 G N 0.856 109.651 108.800 -0.009 0.000 2.422 149 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 149 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 149 G C 1.742 176.638 174.900 -0.006 0.000 1.146 149 G CA 0.321 45.419 45.100 -0.003 0.000 0.769 149 G HN 0.306 nan 8.290 nan 0.000 0.547 150 R N 0.260 120.754 120.500 -0.010 0.000 2.092 150 R HA 0.046 4.386 4.340 -0.001 0.000 0.231 150 R C 2.606 178.900 176.300 -0.010 0.000 1.119 150 R CA 1.173 57.267 56.100 -0.010 0.000 0.970 150 R CB -0.187 30.106 30.300 -0.012 0.000 0.864 150 R HN 0.277 nan 8.270 nan 0.000 0.440 151 K N -0.192 120.201 120.400 -0.011 0.000 2.057 151 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 151 K C 2.057 178.651 176.600 -0.009 0.000 1.049 151 K CA 1.722 58.003 56.287 -0.010 0.000 0.931 151 K CB -0.104 32.389 32.500 -0.012 0.000 0.714 151 K HN 0.140 nan 8.250 nan 0.000 0.440 152 T N 2.193 116.743 114.554 -0.008 0.000 2.746 152 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 152 T C 1.889 176.583 174.700 -0.009 0.000 1.039 152 T CA 1.038 63.134 62.100 -0.007 0.000 1.142 152 T CB -0.201 68.665 68.868 -0.003 0.000 0.866 152 T HN 0.113 nan 8.240 nan 0.000 0.444 153 L N 0.665 121.882 121.223 -0.010 0.000 2.042 153 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 153 L C 3.013 179.875 176.870 -0.013 0.000 1.076 153 L CA 1.340 56.173 54.840 -0.013 0.000 0.749 153 L CB -0.617 41.434 42.059 -0.012 0.000 0.893 153 L HN 0.263 nan 8.230 nan 0.000 0.432 154 A N -1.256 121.557 122.820 -0.011 0.000 2.014 154 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 154 A C 2.196 179.774 177.584 -0.010 0.000 1.163 154 A CA 0.980 53.011 52.037 -0.010 0.000 0.652 154 A CB -0.212 18.782 19.000 -0.009 0.000 0.808 154 A HN 0.365 nan 8.150 nan 0.000 0.449 155 Q N -0.787 119.008 119.800 -0.009 0.000 2.311 155 Q HA 0.179 4.519 4.340 -0.001 0.000 0.203 155 Q C 1.391 177.385 176.000 -0.010 0.000 0.954 155 Q CA 0.779 56.577 55.803 -0.008 0.000 0.885 155 Q CB -0.576 28.158 28.738 -0.007 0.000 0.963 155 Q HN 0.779 nan 8.270 nan 0.000 0.471 156 G N -0.039 108.754 108.800 -0.012 0.000 2.645 156 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.246 156 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.246 156 G C 0.508 175.399 174.900 -0.015 0.000 1.322 156 G CA 0.242 45.333 45.100 -0.015 0.000 0.898 156 G HN 0.896 nan 8.290 nan 0.000 0.573 157 G N -1.892 106.898 108.800 -0.017 0.000 2.246 157 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.273 157 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.273 157 G C 0.429 175.316 174.900 -0.021 0.000 1.055 157 G CA 0.822 45.911 45.100 -0.018 0.000 0.851 157 G HN 1.423 nan 8.290 nan 0.000 0.500 158 L N -0.227 120.980 121.223 -0.026 0.000 2.436 158 L HA 0.355 4.695 4.340 -0.001 0.000 0.265 158 L C -1.282 175.565 176.870 -0.037 0.000 1.168 158 L CA -1.949 52.872 54.840 -0.032 0.000 0.815 158 L CB 0.116 42.152 42.059 -0.039 0.000 1.109 158 L HN -0.039 nan 8.230 nan 0.000 0.462 159 P HA 0.002 nan 4.420 nan 0.000 0.267 159 P C -0.691 176.579 177.300 -0.051 0.000 1.200 159 P CA -0.252 62.822 63.100 -0.044 0.000 0.772 159 P CB 0.317 31.987 31.700 -0.050 0.000 0.855 160 E N 1.489 121.661 120.200 -0.046 0.000 2.465 160 E HA 0.140 4.489 4.350 -0.001 0.000 0.260 160 E C 1.501 178.062 176.600 -0.064 0.000 0.980 160 E CA 1.246 57.617 56.400 -0.049 0.000 0.927 160 E CB -0.261 29.415 29.700 -0.039 0.000 0.934 160 E HN 0.811 nan 8.360 nan 0.000 0.459 161 G N 3.212 111.965 108.800 -0.078 0.000 2.179 161 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 161 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 161 G C 0.528 175.334 174.900 -0.157 0.000 0.977 161 G CA 0.476 45.513 45.100 -0.105 0.000 0.641 161 G HN 0.518 nan 8.290 nan 0.000 0.533 162 T N 1.775 116.244 114.554 -0.142 0.000 2.933 162 T HA 0.334 4.684 4.350 -0.001 0.000 0.306 162 T C 0.923 175.461 174.700 -0.270 0.000 1.045 162 T CA 0.377 62.370 62.100 -0.178 0.000 1.143 162 T CB 0.495 69.298 68.868 -0.109 0.000 1.003 162 T HN 0.453 nan 8.240 nan 0.000 0.540 163 R N 1.788 122.010 120.500 -0.463 0.000 2.428 163 R HA 0.586 4.926 4.340 -0.001 0.000 0.294 163 R C -0.881 175.231 176.300 -0.313 0.000 1.000 163 R CA -0.776 54.974 56.100 -0.584 0.000 0.960 163 R CB 1.313 30.810 30.300 -1.338 0.000 1.076 163 R HN 0.337 nan 8.270 nan 0.000 0.475 164 V N 2.585 122.389 119.914 -0.182 0.000 2.448 164 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 164 V C -0.189 175.918 176.094 0.022 0.000 1.025 164 V CA -0.608 61.665 62.300 -0.045 0.000 0.859 164 V CB 1.622 33.418 31.823 -0.044 0.000 0.988 164 V HN 0.877 nan 8.190 nan 0.000 0.431 165 C N 2.526 121.880 119.300 0.090 0.000 2.971 165 C HA 0.370 4.829 4.460 -0.001 0.000 0.310 165 C C 1.777 176.802 174.990 0.059 0.000 1.285 165 C CA -0.465 58.615 59.018 0.105 0.000 1.593 165 C CB 2.225 30.082 27.740 0.194 0.000 2.076 165 C HN 1.068 nan 8.230 nan 0.000 0.472 166 E N 0.797 121.020 120.200 0.039 0.000 2.051 166 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 166 E C 0.108 176.714 176.600 0.010 0.000 0.991 166 E CA 2.072 58.482 56.400 0.017 0.000 0.799 166 E CB 0.235 29.939 29.700 0.007 0.000 0.748 166 E HN 0.859 nan 8.360 nan 0.000 0.449 167 D N -2.097 118.308 120.400 0.009 0.000 2.768 167 D HA -0.038 4.601 4.640 -0.001 0.000 0.327 167 D C 0.491 176.778 176.300 -0.021 0.000 1.302 167 D CA -0.628 53.367 54.000 -0.009 0.000 0.897 167 D CB 0.023 40.809 40.800 -0.024 0.000 1.420 167 D HN 0.058 nan 8.370 nan 0.000 0.494 168 L N 0.821 122.018 121.223 -0.044 0.000 2.042 168 L HA 0.077 4.417 4.340 -0.001 0.000 0.210 168 L C 2.261 179.070 176.870 -0.101 0.000 1.076 168 L CA 2.765 57.557 54.840 -0.079 0.000 0.749 168 L CB -1.197 40.815 42.059 -0.079 0.000 0.893 168 L HN 0.652 nan 8.230 nan 0.000 0.432 169 A N -0.558 122.216 122.820 -0.075 0.000 1.917 169 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 169 A C 2.440 179.981 177.584 -0.072 0.000 1.182 169 A CA 2.082 54.074 52.037 -0.074 0.000 0.633 169 A CB -1.152 17.817 19.000 -0.051 0.000 0.819 169 A HN 0.579 nan 8.150 nan 0.000 0.448 170 A N -0.821 121.972 122.820 -0.045 0.000 1.929 170 A HA 0.098 4.418 4.320 -0.001 0.000 0.216 170 A C 2.205 179.772 177.584 -0.029 0.000 1.176 170 A CA 1.520 53.547 52.037 -0.018 0.000 0.628 170 A CB -0.778 18.232 19.000 0.018 0.000 0.816 170 A HN 0.370 nan 8.150 nan 0.000 0.444 171 V N 0.028 119.897 119.914 -0.075 0.000 2.295 171 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 171 V C 3.071 178.943 176.094 -0.371 0.000 1.049 171 V CA 1.986 64.147 62.300 -0.232 0.000 1.024 171 V CB -1.279 30.346 31.823 -0.329 0.000 0.648 171 V HN 0.603 nan 8.190 nan 0.000 0.447 172 A N 0.065 122.698 122.820 -0.312 0.000 1.908 172 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 172 A C 2.204 179.648 177.584 -0.232 0.000 1.181 172 A CA 2.207 54.041 52.037 -0.339 0.000 0.627 172 A CB -0.555 18.285 19.000 -0.267 0.000 0.818 172 A HN 0.602 nan 8.150 nan 0.000 0.445 173 E N -0.405 119.713 120.200 -0.137 0.000 2.077 173 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 173 E C 2.165 178.740 176.600 -0.042 0.000 0.989 173 E CA 1.694 58.052 56.400 -0.071 0.000 0.800 173 E CB -0.237 29.442 29.700 -0.036 0.000 0.746 173 E HN 0.523 nan 8.360 nan 0.000 0.452 174 Q N 0.137 119.922 119.800 -0.025 0.000 2.050 174 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 174 Q C 2.512 178.534 176.000 0.036 0.000 0.980 174 Q CA 1.394 57.234 55.803 0.062 0.000 0.840 174 Q CB -0.485 28.391 28.738 0.231 0.000 0.898 174 Q HN 0.401 nan 8.270 nan 0.000 0.424 175 L N 0.069 121.221 121.223 -0.117 0.000 2.042 175 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 175 L C 2.432 179.313 176.870 0.018 0.000 1.076 175 L CA 1.012 55.787 54.840 -0.109 0.000 0.749 175 L CB -0.478 41.313 42.059 -0.447 0.000 0.893 175 L HN 0.187 nan 8.230 nan 0.000 0.432 176 L N -0.974 120.228 121.223 -0.034 0.000 2.179 176 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 176 L C 2.614 179.516 176.870 0.053 0.000 1.096 176 L CA 0.804 55.666 54.840 0.037 0.000 0.779 176 L CB -0.344 41.710 42.059 -0.007 0.000 0.922 176 L HN 0.318 nan 8.230 nan 0.000 0.443 177 Q N 0.690 120.512 119.800 0.038 0.000 2.119 177 Q HA -0.207 4.132 4.340 -0.001 0.000 0.201 177 Q C 1.655 177.693 176.000 0.063 0.000 0.972 177 Q CA 1.503 57.333 55.803 0.045 0.000 0.847 177 Q CB 0.147 28.909 28.738 0.040 0.000 0.903 177 Q HN 0.472 nan 8.270 nan 0.000 0.433 178 E N 0.206 120.456 120.200 0.083 0.000 2.502 178 E HA 0.132 4.481 4.350 -0.001 0.000 0.194 178 E C 0.310 176.973 176.600 0.104 0.000 1.062 178 E CA -0.061 56.398 56.400 0.097 0.000 0.867 178 E CB 0.196 29.973 29.700 0.128 0.000 0.888 178 E HN 0.420 nan 8.360 nan 0.000 0.510 179 A N 0.000 122.886 122.820 0.110 0.000 2.254 179 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 179 A CA 0.000 52.105 52.037 0.114 0.000 0.836 179 A CB 0.000 19.071 19.000 0.118 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486