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 1f2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLFISPGAC SLAPHIALRE TGADFEAVKV DLAVRKTEAG EDFLTVNPSG DATA SEQUENCE KVPALTLDSG ETLTENPAIL LYIADQNPAS GLAPAEGSLD RYRLLSRLSF DATA SEQUENCE LGSEFHKAFV PLFAPATSDE AKAAAAESVK NHLAALDKEL AGRDHYAGNA DATA SEQUENCE FSVADIYLYV MLGWPAYVGI DMAAYPALGA YAGKIAQRPA VGAALKAEGL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.691 32.600 0.153 0.000 1.302 2 K N 3.687 124.108 120.400 0.034 0.000 2.323 2 K HA 0.630 4.973 4.320 0.039 0.000 0.259 2 K C -1.515 174.997 176.600 -0.147 0.000 0.947 2 K CA -0.840 55.368 56.287 -0.132 0.000 0.819 2 K CB 2.476 34.797 32.500 -0.299 0.000 1.109 2 K HN 0.551 nan 8.250 nan 0.000 0.429 3 L N 4.322 125.460 121.223 -0.142 0.000 2.280 3 L HA 0.453 4.816 4.340 0.039 0.000 0.287 3 L C -1.412 175.316 176.870 -0.236 0.000 1.023 3 L CA -0.232 54.572 54.840 -0.061 0.000 0.819 3 L CB 0.295 42.365 42.059 0.017 0.000 1.212 3 L HN 0.404 nan 8.230 nan 0.000 0.420 4 F N 6.625 126.604 119.950 0.048 0.000 2.424 4 F HA 0.507 5.057 4.527 0.038 0.000 0.356 4 F C 0.612 176.359 175.800 -0.089 0.000 1.110 4 F CA -0.264 57.713 58.000 -0.038 0.000 1.161 4 F CB 0.691 39.708 39.000 0.028 0.000 1.115 4 F HN 0.455 nan 8.300 nan 0.000 0.507 5 I N -0.831 119.720 120.570 -0.031 0.000 3.206 5 I HA 0.829 5.023 4.170 0.039 0.000 0.313 5 I C -0.905 175.169 176.117 -0.072 0.000 1.103 5 I CA -0.847 60.429 61.300 -0.041 0.000 0.985 5 I CB 2.397 40.354 38.000 -0.072 0.000 1.240 5 I HN 0.373 nan 8.210 nan 0.000 0.464 6 S N 2.171 117.846 115.700 -0.041 0.000 2.677 6 S HA 0.559 5.053 4.470 0.039 0.000 0.283 6 S C -2.783 171.800 174.600 -0.028 0.000 1.159 6 S CA -1.107 57.059 58.200 -0.056 0.000 1.001 6 S CB 1.436 64.592 63.200 -0.074 0.000 1.032 6 S HN 0.504 nan 8.310 nan 0.000 0.487 7 P HA 0.091 nan 4.420 nan 0.000 0.255 7 P C 0.970 178.251 177.300 -0.031 0.000 1.151 7 P CA 1.866 64.963 63.100 -0.004 0.000 0.767 7 P CB 0.014 31.707 31.700 -0.011 0.000 0.736 8 G N 2.165 110.970 108.800 0.008 0.000 2.189 8 G HA2 -0.266 3.718 3.960 0.039 0.000 0.267 8 G HA3 -0.266 3.718 3.960 0.039 0.000 0.267 8 G C 0.613 175.518 174.900 0.008 0.000 0.975 8 G CA 0.202 45.297 45.100 -0.009 0.000 0.644 8 G HN 0.849 nan 8.290 nan 0.000 0.537 9 A N -0.482 122.332 122.820 -0.009 0.000 2.262 9 A HA 0.522 4.865 4.320 0.039 0.000 0.273 9 A C 2.246 179.949 177.584 0.197 0.000 1.202 9 A CA 0.899 52.942 52.037 0.010 0.000 0.811 9 A CB -0.329 18.653 19.000 -0.029 0.000 1.159 9 A HN 1.612 nan 8.150 nan 0.000 0.505 10 C N -0.975 118.494 119.300 0.282 0.000 2.409 10 C HA -0.048 4.435 4.460 0.039 0.000 0.288 10 C C 2.455 177.575 174.990 0.216 0.000 1.395 10 C CA 0.852 60.073 59.018 0.338 0.000 1.792 10 C CB -2.226 25.755 27.740 0.403 0.000 1.847 10 C HN 0.913 nan 8.230 nan 0.000 0.534 11 S N 1.125 116.923 115.700 0.163 0.000 2.555 11 S HA -0.053 4.441 4.470 0.039 0.000 0.230 11 S C 1.491 176.172 174.600 0.135 0.000 0.978 11 S CA 0.934 59.208 58.200 0.124 0.000 0.934 11 S CB -0.666 62.590 63.200 0.093 0.000 0.766 11 S HN 0.601 nan 8.310 nan 0.000 0.533 12 L N 1.777 123.091 121.223 0.152 0.000 2.141 12 L HA 0.207 4.571 4.340 0.039 0.000 0.209 12 L C 2.492 179.459 176.870 0.162 0.000 1.094 12 L CA 1.388 56.335 54.840 0.179 0.000 0.763 12 L CB -1.152 40.987 42.059 0.133 0.000 0.908 12 L HN 0.319 nan 8.230 nan 0.000 0.437 13 A N 0.287 123.184 122.820 0.128 0.000 1.858 13 A HA -0.080 4.264 4.320 0.039 0.000 0.216 13 A C 0.108 177.725 177.584 0.055 0.000 1.190 13 A CA 1.845 53.943 52.037 0.102 0.000 0.617 13 A CB -2.002 17.051 19.000 0.089 0.000 0.827 13 A HN 0.437 nan 8.150 nan 0.000 0.443 14 P HA -0.147 nan 4.420 nan 0.000 0.217 14 P C 1.404 178.710 177.300 0.009 0.000 1.150 14 P CA 1.485 64.581 63.100 -0.008 0.000 0.832 14 P CB -0.252 31.445 31.700 -0.006 0.000 0.787 15 H N -0.358 118.684 119.070 -0.048 0.000 2.267 15 H HA -0.109 4.472 4.556 0.041 0.000 0.297 15 H C 1.901 177.202 175.328 -0.044 0.000 1.080 15 H CA 1.223 57.245 56.048 -0.044 0.000 1.278 15 H CB -0.370 29.426 29.762 0.058 0.000 1.365 15 H HN -0.024 nan 8.280 nan 0.000 0.489 16 I N 0.702 121.315 120.570 0.070 0.000 2.264 16 I HA -0.282 3.911 4.170 0.039 0.000 0.248 16 I C 2.885 179.011 176.117 0.014 0.000 1.111 16 I CA 0.898 62.200 61.300 0.004 0.000 1.382 16 I CB -0.400 37.639 38.000 0.066 0.000 1.060 16 I HN 0.392 nan 8.210 nan 0.000 0.418 17 A N 0.969 123.794 122.820 0.007 0.000 1.877 17 A HA -0.160 4.184 4.320 0.039 0.000 0.216 17 A C 2.296 179.840 177.584 -0.067 0.000 1.186 17 A CA 1.383 53.411 52.037 -0.016 0.000 0.620 17 A CB -0.834 18.143 19.000 -0.039 0.000 0.822 17 A HN 0.384 nan 8.150 nan 0.000 0.443 18 L N -1.314 119.808 121.223 -0.169 0.000 2.131 18 L HA -0.145 4.219 4.340 0.039 0.000 0.210 18 L C 2.781 179.567 176.870 -0.139 0.000 1.092 18 L CA 1.187 55.841 54.840 -0.309 0.000 0.759 18 L CB -0.321 41.191 42.059 -0.911 0.000 0.903 18 L HN 0.350 nan 8.230 nan 0.000 0.435 19 R N -0.730 119.746 120.500 -0.039 0.000 2.193 19 R HA -0.069 4.294 4.340 0.039 0.000 0.213 19 R C 2.058 178.375 176.300 0.029 0.000 1.055 19 R CA 0.447 56.583 56.100 0.060 0.000 0.995 19 R CB 0.082 30.415 30.300 0.054 0.000 0.893 19 R HN 0.308 nan 8.270 nan 0.000 0.459 20 E N -0.216 119.993 120.200 0.015 0.000 2.107 20 E HA -0.107 4.267 4.350 0.039 0.000 0.191 20 E C 1.915 178.526 176.600 0.019 0.000 0.982 20 E CA 1.787 58.204 56.400 0.027 0.000 0.809 20 E CB 0.090 29.839 29.700 0.081 0.000 0.756 20 E HN 0.394 nan 8.360 nan 0.000 0.459 21 T N -3.075 111.483 114.554 0.006 0.000 3.054 21 T HA 0.153 4.527 4.350 0.039 0.000 0.259 21 T C 1.621 176.330 174.700 0.015 0.000 1.092 21 T CA 1.025 63.125 62.100 -0.001 0.000 1.121 21 T CB 0.253 69.106 68.868 -0.025 0.000 0.912 21 T HN 0.235 nan 8.240 nan 0.000 0.489 22 G N 1.535 110.358 108.800 0.039 0.000 2.162 22 G HA2 -0.080 3.903 3.960 0.039 0.000 0.260 22 G HA3 -0.080 3.903 3.960 0.039 0.000 0.260 22 G C 0.361 175.317 174.900 0.093 0.000 0.976 22 G CA 0.092 45.234 45.100 0.070 0.000 0.655 22 G HN 1.229 nan 8.290 nan 0.000 0.533 23 A N 0.028 122.895 122.820 0.078 0.000 2.466 23 A HA 0.479 4.823 4.320 0.039 0.000 0.238 23 A C 0.447 178.165 177.584 0.223 0.000 1.074 23 A CA 0.393 52.488 52.037 0.097 0.000 0.774 23 A CB 0.305 19.332 19.000 0.044 0.000 1.015 23 A HN 0.303 nan 8.150 nan 0.000 0.498 24 D N 0.392 120.904 120.400 0.186 0.000 2.345 24 D HA 0.558 5.222 4.640 0.039 0.000 0.247 24 D C -0.399 176.100 176.300 0.332 0.000 1.108 24 D CA 1.054 55.178 54.000 0.205 0.000 0.894 24 D CB 0.747 41.604 40.800 0.095 0.000 1.203 24 D HN 0.502 nan 8.370 nan 0.000 0.430 25 F N -1.486 118.465 119.950 0.002 0.000 2.793 25 F HA 0.286 4.835 4.527 0.037 0.000 0.316 25 F C -1.796 173.979 175.800 -0.042 0.000 1.147 25 F CA -1.273 56.717 58.000 -0.017 0.000 0.930 25 F CB 0.783 39.778 39.000 -0.007 0.000 1.277 25 F HN 0.245 nan 8.300 nan 0.000 0.443 26 E N 2.244 122.263 120.200 -0.301 0.000 2.210 26 E HA 0.797 5.170 4.350 0.039 0.000 0.266 26 E C -1.387 175.023 176.600 -0.316 0.000 0.883 26 E CA -1.288 54.846 56.400 -0.444 0.000 0.761 26 E CB 2.179 31.727 29.700 -0.253 0.000 1.156 26 E HN 1.095 nan 8.360 nan 0.000 0.412 27 A N 3.329 125.928 122.820 -0.367 0.000 2.309 27 A HA 0.441 4.785 4.320 0.039 0.000 0.290 27 A C -0.431 176.998 177.584 -0.258 0.000 1.206 27 A CA -0.701 51.195 52.037 -0.234 0.000 0.850 27 A CB 0.654 19.498 19.000 -0.259 0.000 1.118 27 A HN 0.463 nan 8.150 nan 0.000 0.523 28 V N 4.818 124.534 119.914 -0.331 0.000 2.334 28 V HA 0.186 4.329 4.120 0.039 0.000 0.281 28 V C 0.224 176.222 176.094 -0.159 0.000 1.016 28 V CA -0.643 61.489 62.300 -0.280 0.000 0.832 28 V CB 1.011 32.547 31.823 -0.479 0.000 0.999 28 V HN 0.920 nan 8.190 nan 0.000 0.439 29 K N 3.306 123.643 120.400 -0.105 0.000 2.326 29 K HA 0.564 4.907 4.320 0.039 0.000 0.275 29 K C -0.716 175.832 176.600 -0.087 0.000 1.018 29 K CA -0.286 55.950 56.287 -0.086 0.000 0.962 29 K CB 1.417 33.879 32.500 -0.063 0.000 0.953 29 K HN 0.438 nan 8.250 nan 0.000 0.475 30 V N 1.919 121.749 119.914 -0.140 0.000 2.656 30 V HA 0.071 4.215 4.120 0.039 0.000 0.307 30 V C -0.498 175.513 176.094 -0.138 0.000 1.051 30 V CA -0.905 61.272 62.300 -0.206 0.000 0.893 30 V CB 1.886 33.400 31.823 -0.516 0.000 0.999 30 V HN 0.753 nan 8.190 nan 0.000 0.426 31 D N 3.782 124.127 120.400 -0.091 0.000 2.441 31 D HA 0.244 4.907 4.640 0.039 0.000 0.221 31 D C 1.031 177.304 176.300 -0.045 0.000 1.156 31 D CA -0.116 53.852 54.000 -0.054 0.000 0.896 31 D CB 1.207 41.990 40.800 -0.027 0.000 1.028 31 D HN 0.501 nan 8.370 nan 0.000 0.509 32 L N 2.717 123.909 121.223 -0.052 0.000 2.353 32 L HA -0.148 4.215 4.340 0.039 0.000 0.220 32 L C 2.318 179.186 176.870 -0.003 0.000 1.133 32 L CA 0.743 55.569 54.840 -0.024 0.000 0.798 32 L CB -0.201 41.836 42.059 -0.037 0.000 0.922 32 L HN 0.371 nan 8.230 nan 0.000 0.445 33 A N -0.213 122.601 122.820 -0.011 0.000 1.843 33 A HA -0.073 4.271 4.320 0.039 0.000 0.213 33 A C 2.123 179.712 177.584 0.007 0.000 1.202 33 A CA 1.332 53.367 52.037 -0.003 0.000 0.607 33 A CB -0.556 18.439 19.000 -0.008 0.000 0.847 33 A HN 0.161 nan 8.150 nan 0.000 0.445 34 V N -0.765 119.154 119.914 0.007 0.000 3.306 34 V HA 0.005 4.149 4.120 0.039 0.000 0.264 34 V C 0.753 176.865 176.094 0.030 0.000 1.149 34 V CA 0.793 63.102 62.300 0.014 0.000 1.143 34 V CB -1.176 30.654 31.823 0.011 0.000 0.767 34 V HN 0.613 nan 8.190 nan 0.000 0.476 35 R N 0.228 120.751 120.500 0.039 0.000 3.336 35 R HA -0.173 4.191 4.340 0.039 0.000 0.260 35 R C -0.251 176.113 176.300 0.107 0.000 1.032 35 R CA 0.591 56.744 56.100 0.089 0.000 0.693 35 R CB -1.492 28.866 30.300 0.097 0.000 1.134 35 R HN 0.524 nan 8.270 nan 0.000 0.433 36 K N -0.032 120.404 120.400 0.059 0.000 2.426 36 K HA 0.313 4.656 4.320 0.039 0.000 0.251 36 K C 0.413 177.029 176.600 0.025 0.000 0.941 36 K CA -0.561 55.764 56.287 0.063 0.000 0.808 36 K CB 2.004 34.527 32.500 0.039 0.000 1.265 36 K HN 0.152 nan 8.250 nan 0.000 0.432 37 T N -2.003 112.585 114.554 0.056 0.000 2.828 37 T HA 0.019 4.392 4.350 0.039 0.000 0.290 37 T C 1.336 176.051 174.700 0.024 0.000 1.019 37 T CA -0.313 61.813 62.100 0.043 0.000 1.031 37 T CB 0.753 69.709 68.868 0.147 0.000 1.001 37 T HN 0.756 nan 8.240 nan 0.000 0.531 38 E N 1.396 121.601 120.200 0.007 0.000 2.070 38 E HA -0.234 4.139 4.350 0.039 0.000 0.197 38 E C 2.255 178.861 176.600 0.010 0.000 1.004 38 E CA 1.282 57.681 56.400 -0.003 0.000 0.805 38 E CB -0.815 28.875 29.700 -0.017 0.000 0.744 38 E HN 0.773 nan 8.360 nan 0.000 0.451 39 A N 0.836 123.670 122.820 0.024 0.000 2.131 39 A HA 0.069 4.412 4.320 0.039 0.000 0.220 39 A C 2.146 179.748 177.584 0.030 0.000 1.158 39 A CA 1.701 53.754 52.037 0.027 0.000 0.665 39 A CB -0.721 18.304 19.000 0.041 0.000 0.795 39 A HN 0.674 nan 8.150 nan 0.000 0.460 40 G N -1.518 107.303 108.800 0.035 0.000 2.201 40 G HA2 -0.190 3.794 3.960 0.039 0.000 0.212 40 G HA3 -0.190 3.794 3.960 0.039 0.000 0.212 40 G C -0.032 174.894 174.900 0.043 0.000 0.994 40 G CA 0.205 45.324 45.100 0.032 0.000 0.644 40 G HN 0.600 nan 8.290 nan 0.000 0.508 41 E N 0.588 120.825 120.200 0.062 0.000 2.392 41 E HA 0.370 4.743 4.350 0.039 0.000 0.259 41 E C -0.423 176.224 176.600 0.078 0.000 1.108 41 E CA -0.242 56.199 56.400 0.069 0.000 0.916 41 E CB 0.624 30.378 29.700 0.090 0.000 0.989 41 E HN 0.177 nan 8.360 nan 0.000 0.432 42 D N 1.245 121.680 120.400 0.058 0.000 2.352 42 D HA -0.025 4.638 4.640 0.039 0.000 0.245 42 D C 0.050 176.389 176.300 0.066 0.000 1.224 42 D CA -0.057 53.975 54.000 0.054 0.000 0.879 42 D CB 0.147 40.956 40.800 0.015 0.000 1.057 42 D HN 0.299 nan 8.370 nan 0.000 0.491 43 F N 3.947 123.848 119.950 -0.081 0.000 2.269 43 F HA -0.049 4.502 4.527 0.041 0.000 0.301 43 F C 1.592 177.297 175.800 -0.158 0.000 1.082 43 F CA 0.895 58.802 58.000 -0.155 0.000 1.360 43 F CB -0.058 38.867 39.000 -0.126 0.000 1.041 43 F HN 0.473 nan 8.300 nan 0.000 0.512 44 L N -0.744 120.380 121.223 -0.166 0.000 2.261 44 L HA -0.233 4.131 4.340 0.039 0.000 0.216 44 L C 2.104 178.815 176.870 -0.265 0.000 1.114 44 L CA 1.543 56.241 54.840 -0.237 0.000 0.777 44 L CB -1.132 40.864 42.059 -0.105 0.000 0.910 44 L HN 0.094 nan 8.230 nan 0.000 0.440 45 T N -0.935 113.486 114.554 -0.220 0.000 2.951 45 T HA -0.072 4.302 4.350 0.039 0.000 0.268 45 T C 1.960 176.502 174.700 -0.263 0.000 1.073 45 T CA 0.818 62.809 62.100 -0.183 0.000 1.134 45 T CB 0.121 68.924 68.868 -0.108 0.000 0.884 45 T HN 0.091 nan 8.240 nan 0.000 0.479 46 V N 1.244 120.893 119.914 -0.441 0.000 2.331 46 V HA 0.132 4.275 4.120 0.039 0.000 0.242 46 V C 0.867 176.617 176.094 -0.575 0.000 1.034 46 V CA 0.781 62.753 62.300 -0.546 0.000 1.027 46 V CB -0.263 31.042 31.823 -0.865 0.000 0.667 46 V HN 0.393 nan 8.190 nan 0.000 0.457 47 N N 0.218 118.425 118.700 -0.821 0.000 2.549 47 N HA 0.276 5.040 4.740 0.039 0.000 0.281 47 N C -1.853 173.394 175.510 -0.438 0.000 1.084 47 N CA -1.986 50.723 53.050 -0.569 0.000 0.862 47 N CB 2.023 40.160 38.487 -0.584 0.000 1.333 47 N HN -0.073 nan 8.380 nan 0.000 0.523 48 P HA -0.198 nan 4.420 nan 0.000 0.218 48 P C 0.760 177.983 177.300 -0.129 0.000 1.146 48 P CA 1.273 64.269 63.100 -0.173 0.000 0.820 48 P CB 0.249 31.876 31.700 -0.122 0.000 0.778 49 S N -1.690 113.938 115.700 -0.120 0.000 2.470 49 S HA 0.199 4.692 4.470 0.039 0.000 0.225 49 S C 1.818 176.399 174.600 -0.032 0.000 1.006 49 S CA 0.756 58.921 58.200 -0.060 0.000 0.934 49 S CB -1.276 61.902 63.200 -0.036 0.000 0.778 49 S HN 0.330 nan 8.310 nan 0.000 0.517 50 G N 1.050 109.808 108.800 -0.071 0.000 2.159 50 G HA2 -0.253 3.730 3.960 0.039 0.000 0.256 50 G HA3 -0.253 3.730 3.960 0.039 0.000 0.256 50 G C -0.086 174.974 174.900 0.267 0.000 0.977 50 G CA 0.345 45.490 45.100 0.075 0.000 0.652 50 G HN 0.616 nan 8.290 nan 0.000 0.531 51 K N -0.105 120.414 120.400 0.198 0.000 2.095 51 K HA 0.703 5.047 4.320 0.039 0.000 0.252 51 K C 0.548 177.361 176.600 0.355 0.000 0.977 51 K CA -0.323 56.100 56.287 0.228 0.000 0.900 51 K CB 2.365 34.940 32.500 0.125 0.000 1.060 51 K HN 0.548 nan 8.250 nan 0.000 0.449 52 V N -1.469 118.591 119.914 0.244 0.000 2.919 52 V HA 0.593 4.737 4.120 0.039 0.000 0.316 52 V C -2.431 173.774 176.094 0.186 0.000 1.077 52 V CA -2.408 60.028 62.300 0.226 0.000 0.977 52 V CB 1.332 33.211 31.823 0.094 0.000 1.039 52 V HN 0.698 nan 8.190 nan 0.000 0.441 53 P HA 0.624 nan 4.420 nan 0.000 0.276 53 P C -0.848 176.587 177.300 0.225 0.000 1.252 53 P CA -0.282 62.928 63.100 0.182 0.000 0.802 53 P CB 1.759 33.532 31.700 0.122 0.000 1.035 54 A N 1.605 124.612 122.820 0.313 0.000 2.455 54 A HA 0.592 4.935 4.320 0.039 0.000 0.300 54 A C -1.648 176.150 177.584 0.357 0.000 1.040 54 A CA -0.598 51.625 52.037 0.311 0.000 0.697 54 A CB 1.177 20.401 19.000 0.373 0.000 1.265 54 A HN 0.483 nan 8.150 nan 0.000 0.407 55 L N 2.018 123.360 121.223 0.199 0.000 2.343 55 L HA 0.667 5.030 4.340 0.039 0.000 0.278 55 L C -0.387 176.554 176.870 0.119 0.000 0.996 55 L CA 0.338 55.266 54.840 0.146 0.000 0.831 55 L CB 1.846 43.921 42.059 0.026 0.000 1.232 55 L HN 0.627 nan 8.230 nan 0.000 0.413 56 T N 6.050 120.725 114.554 0.201 0.000 2.749 56 T HA 0.526 4.900 4.350 0.039 0.000 0.287 56 T C 0.171 174.920 174.700 0.081 0.000 0.970 56 T CA -0.360 61.833 62.100 0.155 0.000 0.980 56 T CB 0.536 69.577 68.868 0.288 0.000 0.924 56 T HN 0.398 nan 8.240 nan 0.000 0.456 57 L N 2.264 123.501 121.223 0.023 0.000 2.456 57 L HA 0.322 4.685 4.340 0.039 0.000 0.257 57 L C 1.408 178.307 176.870 0.049 0.000 1.162 57 L CA -0.861 53.995 54.840 0.027 0.000 0.808 57 L CB 0.436 42.484 42.059 -0.018 0.000 1.136 57 L HN 0.560 nan 8.230 nan 0.000 0.466 58 D N -0.022 120.414 120.400 0.060 0.000 2.265 58 D HA -0.137 4.526 4.640 0.039 0.000 0.208 58 D C 2.041 178.365 176.300 0.041 0.000 0.977 58 D CA 1.568 55.599 54.000 0.052 0.000 0.871 58 D CB 0.126 40.959 40.800 0.054 0.000 0.925 58 D HN 0.661 nan 8.370 nan 0.000 0.485 59 S N -0.912 114.809 115.700 0.036 0.000 2.453 59 S HA 0.106 4.600 4.470 0.039 0.000 0.231 59 S C 1.837 176.450 174.600 0.021 0.000 1.005 59 S CA 1.109 59.325 58.200 0.027 0.000 0.949 59 S CB 0.352 63.566 63.200 0.023 0.000 0.774 59 S HN 0.323 nan 8.310 nan 0.000 0.510 60 G N 0.444 109.258 108.800 0.024 0.000 2.211 60 G HA2 -0.204 3.780 3.960 0.039 0.000 0.201 60 G HA3 -0.204 3.780 3.960 0.039 0.000 0.201 60 G C -0.207 174.698 174.900 0.009 0.000 0.997 60 G CA 0.022 45.135 45.100 0.023 0.000 0.652 60 G HN 0.638 nan 8.290 nan 0.000 0.500 61 E N 1.120 121.318 120.200 -0.004 0.000 2.313 61 E HA 0.555 4.929 4.350 0.039 0.000 0.276 61 E C -0.320 176.260 176.600 -0.033 0.000 1.031 61 E CA -0.032 56.353 56.400 -0.025 0.000 0.857 61 E CB 0.634 30.311 29.700 -0.038 0.000 1.040 61 E HN 0.115 nan 8.360 nan 0.000 0.408 62 T N 3.918 118.448 114.554 -0.039 0.000 2.855 62 T HA 0.432 4.805 4.350 0.039 0.000 0.281 62 T C -0.946 173.717 174.700 -0.063 0.000 1.007 62 T CA -0.607 61.473 62.100 -0.033 0.000 1.009 62 T CB 0.894 69.739 68.868 -0.039 0.000 0.983 62 T HN 0.248 nan 8.240 nan 0.000 0.455 63 L N 3.357 124.541 121.223 -0.065 0.000 2.346 63 L HA 0.718 5.081 4.340 0.039 0.000 0.276 63 L C 0.373 177.227 176.870 -0.027 0.000 1.006 63 L CA -0.116 54.677 54.840 -0.079 0.000 0.817 63 L CB 1.910 43.872 42.059 -0.161 0.000 1.272 63 L HN 0.919 nan 8.230 nan 0.000 0.421 64 T N 0.068 114.610 114.554 -0.020 0.000 2.910 64 T HA 0.800 5.174 4.350 0.039 0.000 0.287 64 T C -1.242 173.468 174.700 0.016 0.000 1.050 64 T CA -0.722 61.383 62.100 0.009 0.000 1.011 64 T CB 1.851 70.716 68.868 -0.004 0.000 1.195 64 T HN 0.528 nan 8.240 nan 0.000 0.540 65 E N 0.912 121.135 120.200 0.039 0.000 7.486 65 E HA -0.126 4.248 4.350 0.039 0.000 0.266 65 E C 0.243 176.857 176.600 0.023 0.000 0.825 65 E CA -0.116 56.312 56.400 0.047 0.000 1.529 65 E CB -0.942 28.781 29.700 0.038 0.000 0.910 65 E HN 0.781 nan 8.360 nan 0.000 0.263 66 N N 2.203 120.915 118.700 0.019 0.000 2.037 66 N HA -0.144 4.619 4.740 0.039 0.000 0.196 66 N C -0.914 174.490 175.510 -0.177 0.000 1.034 66 N CA 2.201 55.178 53.050 -0.122 0.000 0.861 66 N CB -0.557 37.769 38.487 -0.269 0.000 1.039 66 N HN 0.323 nan 8.380 nan 0.000 0.427 67 P HA -0.096 nan 4.420 nan 0.000 0.215 67 P C 1.087 178.375 177.300 -0.020 0.000 1.157 67 P CA 1.872 64.947 63.100 -0.042 0.000 0.874 67 P CB -0.117 31.617 31.700 0.058 0.000 0.790 68 A N -0.981 121.841 122.820 0.003 0.000 1.898 68 A HA -0.148 4.195 4.320 0.039 0.000 0.216 68 A C 2.211 179.818 177.584 0.040 0.000 1.181 68 A CA 1.372 53.423 52.037 0.023 0.000 0.620 68 A CB -1.557 17.452 19.000 0.016 0.000 0.819 68 A HN 0.099 nan 8.150 nan 0.000 0.442 69 I N -0.411 120.166 120.570 0.011 0.000 2.252 69 I HA -0.235 3.959 4.170 0.039 0.000 0.245 69 I C 2.389 178.530 176.117 0.041 0.000 1.102 69 I CA 0.968 62.287 61.300 0.031 0.000 1.385 69 I CB -0.344 37.659 38.000 0.004 0.000 1.064 69 I HN 0.283 nan 8.210 nan 0.000 0.414 70 L N 0.181 121.382 121.223 -0.037 0.000 2.017 70 L HA -0.237 4.126 4.340 0.039 0.000 0.208 70 L C 2.567 179.421 176.870 -0.026 0.000 1.073 70 L CA 1.463 56.265 54.840 -0.063 0.000 0.745 70 L CB -0.512 41.458 42.059 -0.148 0.000 0.894 70 L HN 0.250 nan 8.230 nan 0.000 0.432 71 L N -1.652 119.565 121.223 -0.010 0.000 2.083 71 L HA -0.280 4.083 4.340 0.039 0.000 0.209 71 L C 2.590 179.465 176.870 0.009 0.000 1.083 71 L CA 1.356 56.190 54.840 -0.010 0.000 0.752 71 L CB -0.526 41.531 42.059 -0.003 0.000 0.899 71 L HN 0.229 nan 8.230 nan 0.000 0.433 72 Y N 0.660 120.933 120.300 -0.046 0.000 2.097 72 Y HA -0.301 4.272 4.550 0.038 0.000 0.282 72 Y C 2.422 178.297 175.900 -0.041 0.000 1.152 72 Y CA 1.784 59.862 58.100 -0.036 0.000 1.136 72 Y CB -0.133 38.311 38.460 -0.026 0.000 0.975 72 Y HN 0.002 nan 8.280 nan 0.000 0.498 73 I N 0.226 120.815 120.570 0.032 0.000 2.118 73 I HA -0.414 3.779 4.170 0.039 0.000 0.241 73 I C 2.712 178.751 176.117 -0.130 0.000 1.070 73 I CA 1.456 62.720 61.300 -0.060 0.000 1.327 73 I CB -0.871 37.114 38.000 -0.026 0.000 1.034 73 I HN 0.385 nan 8.210 nan 0.000 0.405 74 A N 0.416 123.176 122.820 -0.100 0.000 1.883 74 A HA -0.261 4.082 4.320 0.039 0.000 0.217 74 A C 1.916 179.426 177.584 -0.124 0.000 1.186 74 A CA 2.241 54.220 52.037 -0.096 0.000 0.624 74 A CB -0.668 18.284 19.000 -0.080 0.000 0.822 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 D N -0.508 119.794 120.400 -0.163 0.000 2.310 75 D HA -0.084 4.580 4.640 0.039 0.000 0.212 75 D C 1.836 178.005 176.300 -0.219 0.000 0.965 75 D CA 0.765 54.659 54.000 -0.177 0.000 0.879 75 D CB -0.165 40.529 40.800 -0.178 0.000 0.921 75 D HN 0.389 nan 8.370 nan 0.000 0.510 76 Q N 0.048 119.674 119.800 -0.289 0.000 2.311 76 Q HA 0.066 4.429 4.340 0.039 0.000 0.203 76 Q C 0.212 176.130 176.000 -0.136 0.000 0.954 76 Q CA 0.575 56.225 55.803 -0.255 0.000 0.885 76 Q CB 0.239 28.795 28.738 -0.304 0.000 0.963 76 Q HN 0.306 nan 8.270 nan 0.000 0.471 77 N N 0.647 119.279 118.700 -0.112 0.000 2.752 77 N HA 0.126 4.889 4.740 0.039 0.000 0.260 77 N C -2.211 173.264 175.510 -0.059 0.000 1.562 77 N CA -0.860 52.149 53.050 -0.068 0.000 0.788 77 N CB 1.778 40.235 38.487 -0.049 0.000 1.192 77 N HN -0.010 nan 8.380 nan 0.000 0.503 78 P HA -0.120 nan 4.420 nan 0.000 0.222 78 P C 1.232 178.512 177.300 -0.035 0.000 1.147 78 P CA 0.750 63.819 63.100 -0.051 0.000 0.790 78 P CB 0.457 32.126 31.700 -0.052 0.000 0.780 79 A N 1.222 124.025 122.820 -0.029 0.000 2.024 79 A HA -0.171 4.173 4.320 0.039 0.000 0.220 79 A C 2.452 180.028 177.584 -0.013 0.000 1.164 79 A CA 2.149 54.175 52.037 -0.019 0.000 0.643 79 A CB -1.473 17.517 19.000 -0.016 0.000 0.806 79 A HN 0.423 nan 8.150 nan 0.000 0.451 80 S N -1.193 114.500 115.700 -0.013 0.000 2.447 80 S HA 0.250 4.744 4.470 0.039 0.000 0.233 80 S C 1.549 176.156 174.600 0.011 0.000 1.006 80 S CA 1.162 59.364 58.200 0.003 0.000 0.957 80 S CB -0.890 62.313 63.200 0.004 0.000 0.773 80 S HN 1.989 nan 8.310 nan 0.000 0.507 81 G N 1.246 110.041 108.800 -0.009 0.000 2.273 81 G HA2 -0.226 3.758 3.960 0.039 0.000 0.280 81 G HA3 -0.226 3.758 3.960 0.039 0.000 0.280 81 G C 0.360 175.251 174.900 -0.015 0.000 1.047 81 G CA 0.567 45.658 45.100 -0.014 0.000 0.869 81 G HN 0.572 nan 8.290 nan 0.000 0.502 82 L N -0.972 120.237 121.223 -0.023 0.000 2.554 82 L HA 0.448 4.811 4.340 0.039 0.000 0.226 82 L C 1.476 178.293 176.870 -0.088 0.000 1.137 82 L CA 0.986 55.794 54.840 -0.053 0.000 0.863 82 L CB -0.158 41.873 42.059 -0.046 0.000 0.985 82 L HN 0.660 nan 8.230 nan 0.000 0.451 83 A N -0.779 121.997 122.820 -0.073 0.000 2.549 83 A HA 0.686 5.029 4.320 0.039 0.000 0.297 83 A C -2.621 174.919 177.584 -0.072 0.000 1.061 83 A CA -1.102 50.888 52.037 -0.079 0.000 0.690 83 A CB 0.835 19.787 19.000 -0.081 0.000 1.287 83 A HN -0.177 nan 8.150 nan 0.000 0.402 84 P HA 0.382 nan 4.420 nan 0.000 0.269 84 P C 0.155 177.412 177.300 -0.070 0.000 1.217 84 P CA 0.180 63.240 63.100 -0.067 0.000 0.783 84 P CB 0.541 32.198 31.700 -0.072 0.000 0.898 85 A N 1.826 124.613 122.820 -0.056 0.000 2.520 85 A HA 0.026 4.369 4.320 0.039 0.000 0.235 85 A C 0.294 177.840 177.584 -0.063 0.000 1.065 85 A CA -0.181 51.825 52.037 -0.052 0.000 0.764 85 A CB -0.394 18.585 19.000 -0.036 0.000 1.002 85 A HN 0.576 nan 8.150 nan 0.000 0.502 86 E N 0.350 120.513 120.200 -0.062 0.000 2.442 86 E HA 0.292 4.665 4.350 0.039 0.000 0.262 86 E C 1.220 177.791 176.600 -0.048 0.000 1.004 86 E CA 0.934 57.294 56.400 -0.066 0.000 0.928 86 E CB 0.162 29.832 29.700 -0.050 0.000 0.937 86 E HN 1.334 nan 8.360 nan 0.000 0.446 87 G N 2.295 111.063 108.800 -0.053 0.000 2.253 87 G HA2 -0.362 3.622 3.960 0.039 0.000 0.251 87 G HA3 -0.362 3.622 3.960 0.039 0.000 0.251 87 G C 0.470 175.382 174.900 0.020 0.000 0.998 87 G CA 0.422 45.522 45.100 -0.001 0.000 0.621 87 G HN 0.756 nan 8.290 nan 0.000 0.524 88 S N -0.181 115.506 115.700 -0.021 0.000 2.600 88 S HA 0.602 5.095 4.470 0.039 0.000 0.265 88 S C 1.472 176.100 174.600 0.046 0.000 1.325 88 S CA 0.155 58.359 58.200 0.007 0.000 1.002 88 S CB 1.827 65.015 63.200 -0.020 0.000 0.921 88 S HN 1.020 nan 8.310 nan 0.000 0.554 89 L N 0.138 121.425 121.223 0.107 0.000 2.179 89 L HA 0.013 4.376 4.340 0.039 0.000 0.208 89 L C 1.537 178.502 176.870 0.159 0.000 1.096 89 L CA 1.285 56.258 54.840 0.221 0.000 0.779 89 L CB -0.403 41.741 42.059 0.141 0.000 0.922 89 L HN 0.719 nan 8.230 nan 0.000 0.443 90 D N -0.114 120.313 120.400 0.045 0.000 2.351 90 D HA -0.202 4.462 4.640 0.039 0.000 0.216 90 D C 1.998 178.272 176.300 -0.044 0.000 0.968 90 D CA 0.620 54.625 54.000 0.007 0.000 0.899 90 D CB 0.039 40.831 40.800 -0.015 0.000 0.907 90 D HN 0.375 nan 8.370 nan 0.000 0.514 91 R N -0.262 120.162 120.500 -0.127 0.000 2.092 91 R HA -0.151 4.212 4.340 0.039 0.000 0.231 91 R C 1.950 178.074 176.300 -0.293 0.000 1.119 91 R CA 1.082 57.026 56.100 -0.259 0.000 0.970 91 R CB -0.106 29.949 30.300 -0.409 0.000 0.864 91 R HN 0.226 nan 8.270 nan 0.000 0.440 92 Y N -0.380 119.913 120.300 -0.012 0.000 2.242 92 Y HA -0.114 4.460 4.550 0.039 0.000 0.291 92 Y C 2.532 178.421 175.900 -0.017 0.000 1.137 92 Y CA 1.140 59.235 58.100 -0.008 0.000 1.181 92 Y CB -0.195 38.260 38.460 -0.007 0.000 0.989 92 Y HN 0.005 nan 8.280 nan 0.000 0.527 93 R N 0.384 120.937 120.500 0.087 0.000 2.081 93 R HA -0.194 4.169 4.340 0.039 0.000 0.235 93 R C 2.171 178.452 176.300 -0.032 0.000 1.131 93 R CA 1.540 57.647 56.100 0.011 0.000 0.960 93 R CB -0.601 29.689 30.300 -0.018 0.000 0.856 93 R HN 0.369 nan 8.270 nan 0.000 0.436 94 L N 1.037 122.236 121.223 -0.040 0.000 2.017 94 L HA -0.165 4.199 4.340 0.039 0.000 0.208 94 L C 2.157 179.027 176.870 -0.000 0.000 1.073 94 L CA 1.535 56.351 54.840 -0.041 0.000 0.745 94 L CB -0.719 41.306 42.059 -0.057 0.000 0.894 94 L HN 0.174 nan 8.230 nan 0.000 0.432 95 L N -0.837 120.386 121.223 0.000 0.000 2.012 95 L HA -0.223 4.141 4.340 0.039 0.000 0.210 95 L C 2.801 179.721 176.870 0.083 0.000 1.073 95 L CA 2.131 56.995 54.840 0.041 0.000 0.748 95 L CB -0.948 41.133 42.059 0.037 0.000 0.891 95 L HN 0.515 nan 8.230 nan 0.000 0.431 96 S N -1.233 114.510 115.700 0.073 0.000 2.370 96 S HA -0.188 4.306 4.470 0.039 0.000 0.226 96 S C 2.222 176.880 174.600 0.095 0.000 1.033 96 S CA 0.941 59.190 58.200 0.080 0.000 1.011 96 S CB -0.205 63.019 63.200 0.040 0.000 0.852 96 S HN 0.381 nan 8.310 nan 0.000 0.457 97 R N 0.840 121.356 120.500 0.026 0.000 2.073 97 R HA 0.066 4.430 4.340 0.039 0.000 0.234 97 R C 2.378 178.838 176.300 0.266 0.000 1.134 97 R CA 1.173 57.288 56.100 0.026 0.000 0.952 97 R CB -1.347 28.835 30.300 -0.198 0.000 0.850 97 R HN 0.465 nan 8.270 nan 0.000 0.433 98 L N 0.347 121.717 121.223 0.246 0.000 2.083 98 L HA -0.134 4.230 4.340 0.039 0.000 0.209 98 L C 2.621 179.710 176.870 0.365 0.000 1.083 98 L CA 1.341 56.401 54.840 0.366 0.000 0.752 98 L CB -0.460 41.734 42.059 0.226 0.000 0.899 98 L HN 0.191 nan 8.230 nan 0.000 0.433 99 S N -0.363 115.492 115.700 0.258 0.000 2.387 99 S HA -0.171 4.322 4.470 0.039 0.000 0.226 99 S C 1.938 176.676 174.600 0.230 0.000 1.026 99 S CA 0.752 59.084 58.200 0.220 0.000 0.972 99 S CB -0.260 63.042 63.200 0.169 0.000 0.814 99 S HN 0.419 nan 8.310 nan 0.000 0.477 100 F N 2.065 122.091 119.950 0.128 0.000 2.146 100 F HA 0.091 4.639 4.527 0.035 0.000 0.298 100 F C 1.717 177.589 175.800 0.119 0.000 1.096 100 F CA 1.302 59.369 58.000 0.112 0.000 1.275 100 F CB -0.335 38.726 39.000 0.102 0.000 1.008 100 F HN 0.178 nan 8.300 nan 0.000 0.480 101 L N -0.103 121.221 121.223 0.168 0.000 2.017 101 L HA -0.119 4.245 4.340 0.039 0.000 0.208 101 L C 2.783 179.616 176.870 -0.063 0.000 1.073 101 L CA 1.459 56.280 54.840 -0.033 0.000 0.745 101 L CB -1.544 40.403 42.059 -0.186 0.000 0.894 101 L HN 0.335 nan 8.230 nan 0.000 0.432 102 G N -0.804 108.079 108.800 0.138 0.000 2.403 102 G HA2 -0.211 3.772 3.960 0.039 0.000 0.216 102 G HA3 -0.211 3.772 3.960 0.039 0.000 0.216 102 G C 1.770 176.730 174.900 0.101 0.000 1.154 102 G CA 0.920 46.174 45.100 0.256 0.000 0.784 102 G HN 0.492 nan 8.290 nan 0.000 0.538 103 S N -0.676 115.038 115.700 0.025 0.000 2.483 103 S HA 0.166 4.660 4.470 0.039 0.000 0.221 103 S C 1.750 176.286 174.600 -0.106 0.000 1.030 103 S CA 0.721 58.907 58.200 -0.023 0.000 0.925 103 S CB 0.215 63.425 63.200 0.016 0.000 0.795 103 S HN 0.256 nan 8.310 nan 0.000 0.511 104 E N 0.622 120.655 120.200 -0.278 0.000 2.182 104 E HA 0.261 4.635 4.350 0.039 0.000 0.195 104 E C 1.589 177.902 176.600 -0.479 0.000 0.933 104 E CA 0.220 56.370 56.400 -0.416 0.000 0.940 104 E CB -0.801 28.438 29.700 -0.767 0.000 0.945 104 E HN 0.453 nan 8.360 nan 0.000 0.477 105 F N 2.443 121.879 119.950 -0.857 0.000 2.075 105 F HA -0.186 4.356 4.527 0.024 0.000 0.297 105 F C 2.484 178.270 175.800 -0.023 0.000 1.113 105 F CA 2.067 59.714 58.000 -0.588 0.000 1.218 105 F CB -0.812 37.927 39.000 -0.435 0.000 0.984 105 F HN 0.229 nan 8.300 nan 0.000 0.472 106 H N -0.129 118.898 119.070 -0.072 0.000 2.353 106 H HA -0.159 4.427 4.556 0.050 0.000 0.298 106 H C 1.969 177.363 175.328 0.111 0.000 1.103 106 H CA 1.384 57.500 56.048 0.113 0.000 1.293 106 H CB 0.115 29.962 29.762 0.141 0.000 1.372 106 H HN 0.013 nan 8.280 nan 0.000 0.501 107 K N 0.366 120.820 120.400 0.091 0.000 2.283 107 K HA -0.006 4.338 4.320 0.039 0.000 0.202 107 K C 2.158 178.742 176.600 -0.026 0.000 1.048 107 K CA 0.752 57.031 56.287 -0.012 0.000 0.948 107 K CB -0.213 32.252 32.500 -0.059 0.000 0.742 107 K HN 0.389 nan 8.250 nan 0.000 0.458 108 A N 0.239 123.012 122.820 -0.078 0.000 2.019 108 A HA -0.096 4.248 4.320 0.039 0.000 0.219 108 A C 1.881 179.294 177.584 -0.286 0.000 1.164 108 A CA 1.056 52.995 52.037 -0.163 0.000 0.644 108 A CB -0.513 18.381 19.000 -0.176 0.000 0.805 108 A HN 0.176 nan 8.150 nan 0.000 0.449 109 F N -0.653 119.160 119.950 -0.228 0.000 2.270 109 F HA -0.050 4.508 4.527 0.051 0.000 0.295 109 F C 2.333 177.814 175.800 -0.532 0.000 1.087 109 F CA 0.966 58.703 58.000 -0.440 0.000 1.365 109 F CB -0.562 38.130 39.000 -0.513 0.000 1.056 109 F HN -0.008 nan 8.300 nan 0.000 0.506 110 V N 1.202 121.067 119.914 -0.082 0.000 2.257 110 V HA -0.335 3.809 4.120 0.039 0.000 0.257 110 V C -0.314 175.740 176.094 -0.067 0.000 1.077 110 V CA 2.445 64.718 62.300 -0.046 0.000 1.063 110 V CB -1.889 29.929 31.823 -0.009 0.000 0.664 110 V HN 0.210 nan 8.190 nan 0.000 0.450 111 P HA -0.106 nan 4.420 nan 0.000 0.218 111 P C 1.739 179.004 177.300 -0.058 0.000 1.149 111 P CA 1.248 64.315 63.100 -0.055 0.000 0.817 111 P CB -0.094 31.570 31.700 -0.060 0.000 0.785 112 L N -2.805 118.325 121.223 -0.155 0.000 2.376 112 L HA -0.005 4.359 4.340 0.039 0.000 0.219 112 L C 1.555 178.454 176.870 0.048 0.000 1.133 112 L CA 0.938 55.704 54.840 -0.124 0.000 0.816 112 L CB -0.595 41.326 42.059 -0.231 0.000 0.933 112 L HN -0.011 nan 8.230 nan 0.000 0.449 113 F N 0.023 119.984 119.950 0.019 0.000 2.641 113 F HA 0.348 4.889 4.527 0.024 0.000 0.302 113 F C 1.104 176.896 175.800 -0.013 0.000 1.098 113 F CA -0.846 57.147 58.000 -0.011 0.000 1.318 113 F CB 0.312 39.254 39.000 -0.097 0.000 1.035 113 F HN -0.057 nan 8.300 nan 0.000 0.551 114 A N 1.625 124.536 122.820 0.152 0.000 2.306 114 A HA 0.428 4.771 4.320 0.039 0.000 0.314 114 A C -1.407 176.217 177.584 0.066 0.000 1.164 114 A CA -1.376 50.712 52.037 0.085 0.000 0.822 114 A CB 0.504 19.533 19.000 0.048 0.000 1.130 114 A HN -0.020 nan 8.150 nan 0.000 0.496 115 P HA -0.094 nan 4.420 nan 0.000 0.212 115 P C 0.720 178.036 177.300 0.027 0.000 1.180 115 P CA 1.739 64.861 63.100 0.036 0.000 0.906 115 P CB 0.145 31.861 31.700 0.026 0.000 0.782 116 A N 0.563 123.395 122.820 0.021 0.000 3.126 116 A HA 0.377 4.720 4.320 0.039 0.000 0.268 116 A C 0.016 177.607 177.584 0.013 0.000 1.605 116 A CA -0.101 51.944 52.037 0.014 0.000 1.305 116 A CB -1.119 17.888 19.000 0.011 0.000 1.160 116 A HN 0.110 nan 8.150 nan 0.000 0.609 117 T N 1.803 116.365 114.554 0.014 0.000 2.771 117 T HA 0.423 4.796 4.350 0.039 0.000 0.281 117 T C 0.744 175.448 174.700 0.006 0.000 0.982 117 T CA -0.129 61.976 62.100 0.009 0.000 0.978 117 T CB 1.136 70.009 68.868 0.009 0.000 0.930 117 T HN 0.726 nan 8.240 nan 0.000 0.447 118 S N 2.793 118.494 115.700 0.002 0.000 2.569 118 S HA 0.027 4.520 4.470 0.039 0.000 0.274 118 S C 0.875 175.475 174.600 0.000 0.000 1.353 118 S CA -0.429 57.772 58.200 0.001 0.000 1.023 118 S CB 0.567 63.766 63.200 -0.001 0.000 0.876 118 S HN 0.625 nan 8.310 nan 0.000 0.540 119 D N 1.308 121.708 120.400 0.001 0.000 2.097 119 D HA -0.121 4.542 4.640 0.039 0.000 0.195 119 D C 1.857 178.155 176.300 -0.003 0.000 0.989 119 D CA 1.652 55.652 54.000 0.000 0.000 0.827 119 D CB -0.314 40.486 40.800 0.001 0.000 0.966 119 D HN 0.786 nan 8.370 nan 0.000 0.456 120 E N 0.949 121.147 120.200 -0.003 0.000 2.118 120 E HA -0.140 4.234 4.350 0.039 0.000 0.195 120 E C 2.158 178.752 176.600 -0.009 0.000 0.992 120 E CA 0.922 57.319 56.400 -0.005 0.000 0.804 120 E CB -0.056 29.642 29.700 -0.004 0.000 0.741 120 E HN 0.190 nan 8.360 nan 0.000 0.458 121 A N 1.755 124.569 122.820 -0.009 0.000 1.877 121 A HA -0.214 4.129 4.320 0.039 0.000 0.216 121 A C 1.995 179.567 177.584 -0.021 0.000 1.186 121 A CA 1.432 53.461 52.037 -0.014 0.000 0.620 121 A CB -0.267 18.727 19.000 -0.011 0.000 0.822 121 A HN 0.037 nan 8.150 nan 0.000 0.443 122 K N -0.435 119.955 120.400 -0.016 0.000 2.057 122 K HA -0.044 4.300 4.320 0.039 0.000 0.207 122 K C 2.289 178.874 176.600 -0.024 0.000 1.049 122 K CA 1.051 57.325 56.287 -0.021 0.000 0.931 122 K CB -0.301 32.194 32.500 -0.008 0.000 0.714 122 K HN 0.441 nan 8.250 nan 0.000 0.440 123 A N 1.404 124.214 122.820 -0.015 0.000 1.933 123 A HA -0.115 4.228 4.320 0.039 0.000 0.218 123 A C 2.315 179.887 177.584 -0.021 0.000 1.175 123 A CA 1.822 53.851 52.037 -0.013 0.000 0.628 123 A CB -0.549 18.447 19.000 -0.007 0.000 0.814 123 A HN 0.341 nan 8.150 nan 0.000 0.444 124 A N -0.136 122.670 122.820 -0.024 0.000 1.873 124 A HA 0.223 4.566 4.320 0.039 0.000 0.215 124 A C 2.519 180.077 177.584 -0.043 0.000 1.186 124 A CA 1.926 53.947 52.037 -0.028 0.000 0.616 124 A CB -1.048 17.939 19.000 -0.023 0.000 0.823 124 A HN 1.015 nan 8.150 nan 0.000 0.442 125 A N -0.056 122.730 122.820 -0.057 0.000 1.902 125 A HA 0.152 4.495 4.320 0.039 0.000 0.217 125 A C 2.504 180.014 177.584 -0.123 0.000 1.181 125 A CA 2.132 54.113 52.037 -0.094 0.000 0.623 125 A CB -1.046 17.888 19.000 -0.110 0.000 0.818 125 A HN 1.067 nan 8.150 nan 0.000 0.443 126 A N -0.276 122.490 122.820 -0.089 0.000 1.908 126 A HA -0.180 4.163 4.320 0.039 0.000 0.218 126 A C 1.967 179.518 177.584 -0.055 0.000 1.181 126 A CA 2.205 54.197 52.037 -0.076 0.000 0.627 126 A CB -0.496 18.488 19.000 -0.027 0.000 0.818 126 A HN 0.560 nan 8.150 nan 0.000 0.445 127 E N -0.024 120.153 120.200 -0.039 0.000 2.110 127 E HA -0.140 4.234 4.350 0.039 0.000 0.193 127 E C 2.177 178.753 176.600 -0.041 0.000 0.988 127 E CA 1.536 57.921 56.400 -0.025 0.000 0.804 127 E CB -0.366 29.321 29.700 -0.022 0.000 0.745 127 E HN 0.484 nan 8.360 nan 0.000 0.458 128 S N -1.217 114.448 115.700 -0.059 0.000 2.368 128 S HA -0.081 4.413 4.470 0.039 0.000 0.224 128 S C 1.939 176.529 174.600 -0.016 0.000 1.029 128 S CA 1.100 59.266 58.200 -0.057 0.000 0.988 128 S CB -0.309 62.876 63.200 -0.026 0.000 0.838 128 S HN 0.195 nan 8.310 nan 0.000 0.462 129 V N 2.127 121.979 119.914 -0.102 0.000 2.287 129 V HA -0.189 3.954 4.120 0.039 0.000 0.248 129 V C 2.481 178.574 176.094 -0.001 0.000 1.053 129 V CA 2.080 64.272 62.300 -0.180 0.000 1.027 129 V CB -0.656 30.853 31.823 -0.523 0.000 0.646 129 V HN 0.481 nan 8.190 nan 0.000 0.447 130 K N 0.158 120.557 120.400 -0.001 0.000 2.063 130 K HA -0.179 4.164 4.320 0.039 0.000 0.208 130 K C 2.032 178.661 176.600 0.048 0.000 1.048 130 K CA 1.632 57.963 56.287 0.074 0.000 0.928 130 K CB -0.344 32.233 32.500 0.128 0.000 0.713 130 K HN 0.443 nan 8.250 nan 0.000 0.442 131 N N 0.378 119.073 118.700 -0.008 0.000 2.166 131 N HA -0.140 4.624 4.740 0.039 0.000 0.186 131 N C 1.688 177.145 175.510 -0.088 0.000 1.019 131 N CA 1.096 54.110 53.050 -0.060 0.000 0.856 131 N CB -0.301 38.105 38.487 -0.134 0.000 0.993 131 N HN 0.322 nan 8.380 nan 0.000 0.426 132 H N 0.897 119.980 119.070 0.022 0.000 2.357 132 H HA 0.067 4.646 4.556 0.038 0.000 0.301 132 H C 2.289 177.532 175.328 -0.141 0.000 1.082 132 H CA 0.663 56.724 56.048 0.022 0.000 1.342 132 H CB -0.223 29.648 29.762 0.182 0.000 1.389 132 H HN 0.154 nan 8.280 nan 0.000 0.511 133 L N 0.126 121.301 121.223 -0.081 0.000 2.042 133 L HA -0.175 4.188 4.340 0.039 0.000 0.210 133 L C 2.912 179.555 176.870 -0.379 0.000 1.076 133 L CA 1.042 55.613 54.840 -0.449 0.000 0.749 133 L CB -0.524 40.940 42.059 -0.991 0.000 0.893 133 L HN 0.205 nan 8.230 nan 0.000 0.432 134 A N -0.038 122.714 122.820 -0.113 0.000 1.908 134 A HA -0.198 4.145 4.320 0.039 0.000 0.218 134 A C 2.512 180.115 177.584 0.032 0.000 1.181 134 A CA 1.888 54.002 52.037 0.128 0.000 0.627 134 A CB -0.722 18.382 19.000 0.173 0.000 0.818 134 A HN 0.422 nan 8.150 nan 0.000 0.445 135 A N -0.514 122.297 122.820 -0.015 0.000 1.898 135 A HA 0.033 4.377 4.320 0.039 0.000 0.216 135 A C 2.163 179.708 177.584 -0.066 0.000 1.181 135 A CA 1.385 53.406 52.037 -0.026 0.000 0.620 135 A CB -0.547 18.447 19.000 -0.009 0.000 0.819 135 A HN 0.458 nan 8.150 nan 0.000 0.442 136 L N -0.714 120.434 121.223 -0.125 0.000 2.093 136 L HA -0.187 4.176 4.340 0.039 0.000 0.208 136 L C 2.330 179.093 176.870 -0.178 0.000 1.085 136 L CA 1.773 56.485 54.840 -0.214 0.000 0.755 136 L CB -0.467 41.355 42.059 -0.394 0.000 0.904 136 L HN 0.516 nan 8.230 nan 0.000 0.435 137 D N 0.136 120.473 120.400 -0.105 0.000 2.117 137 D HA -0.250 4.413 4.640 0.039 0.000 0.198 137 D C 2.246 178.545 176.300 -0.003 0.000 0.982 137 D CA 1.196 55.190 54.000 -0.011 0.000 0.828 137 D CB 0.120 41.015 40.800 0.159 0.000 0.967 137 D HN 0.075 nan 8.370 nan 0.000 0.464 138 K N 0.363 120.764 120.400 0.001 0.000 2.097 138 K HA -0.197 4.147 4.320 0.039 0.000 0.205 138 K C 2.091 178.679 176.600 -0.021 0.000 1.050 138 K CA 1.265 57.552 56.287 -0.000 0.000 0.938 138 K CB -0.085 32.416 32.500 0.003 0.000 0.718 138 K HN 0.191 nan 8.250 nan 0.000 0.442 139 E N 0.422 120.596 120.200 -0.042 0.000 2.106 139 E HA -0.136 4.238 4.350 0.039 0.000 0.192 139 E C 1.588 178.165 176.600 -0.037 0.000 0.984 139 E CA 0.841 57.216 56.400 -0.042 0.000 0.806 139 E CB 0.098 29.770 29.700 -0.046 0.000 0.750 139 E HN 0.349 nan 8.360 nan 0.000 0.458 140 L N 0.790 121.969 121.223 -0.073 0.000 2.592 140 L HA 0.258 4.621 4.340 0.039 0.000 0.227 140 L C 0.598 177.452 176.870 -0.026 0.000 1.127 140 L CA -0.360 54.431 54.840 -0.082 0.000 0.884 140 L CB 0.280 42.186 42.059 -0.255 0.000 1.065 140 L HN 0.042 nan 8.230 nan 0.000 0.457 141 A N 0.528 123.342 122.820 -0.011 0.000 2.515 141 A HA 0.382 4.726 4.320 0.039 0.000 0.263 141 A C 1.434 179.027 177.584 0.015 0.000 1.096 141 A CA 0.736 52.780 52.037 0.011 0.000 0.769 141 A CB -0.518 18.489 19.000 0.012 0.000 1.040 141 A HN 0.584 nan 8.150 nan 0.000 0.505 142 G N 2.489 111.303 108.800 0.023 0.000 2.143 142 G HA2 -0.213 3.771 3.960 0.039 0.000 0.249 142 G HA3 -0.213 3.771 3.960 0.039 0.000 0.249 142 G C 0.213 175.126 174.900 0.021 0.000 0.981 142 G CA 0.509 45.621 45.100 0.021 0.000 0.665 142 G HN 0.920 nan 8.290 nan 0.000 0.528 143 R N -0.793 119.723 120.500 0.028 0.000 2.750 143 R HA 0.517 4.880 4.340 0.039 0.000 0.281 143 R C -0.394 175.933 176.300 0.044 0.000 0.972 143 R CA -0.817 55.302 56.100 0.031 0.000 0.912 143 R CB 1.341 31.666 30.300 0.042 0.000 1.187 143 R HN 0.007 nan 8.270 nan 0.000 0.464 144 D N -0.192 120.174 120.400 -0.056 0.000 2.388 144 D HA 0.079 4.743 4.640 0.039 0.000 0.208 144 D C -0.290 175.865 176.300 -0.241 0.000 1.035 144 D CA 0.996 54.870 54.000 -0.211 0.000 0.875 144 D CB 0.463 40.954 40.800 -0.514 0.000 0.984 144 D HN 0.319 nan 8.370 nan 0.000 0.508 145 H N -0.629 118.612 119.070 0.285 0.000 2.600 145 H HA 0.093 4.672 4.556 0.038 0.000 0.357 145 H C -0.027 175.469 175.328 0.281 0.000 1.106 145 H CA -0.643 55.595 56.048 0.316 0.000 1.193 145 H CB 1.365 31.246 29.762 0.198 0.000 1.594 145 H HN -0.125 nan 8.280 nan 0.000 0.526 146 Y N 2.426 122.883 120.300 0.260 0.000 2.220 146 Y HA 0.162 4.742 4.550 0.052 0.000 0.291 146 Y C 0.671 176.598 175.900 0.046 0.000 1.129 146 Y CA 0.857 58.994 58.100 0.062 0.000 1.161 146 Y CB 0.381 38.866 38.460 0.041 0.000 0.997 146 Y HN 0.679 nan 8.280 nan 0.000 0.522 147 A N 0.216 123.068 122.820 0.054 0.000 2.508 147 A HA 0.629 4.972 4.320 0.039 0.000 0.336 147 A C 0.705 178.282 177.584 -0.012 0.000 1.360 147 A CA 0.132 52.120 52.037 -0.082 0.000 0.841 147 A CB -0.575 18.374 19.000 -0.086 0.000 1.136 147 A HN 0.870 nan 8.150 nan 0.000 0.489 148 G N 1.877 110.674 108.800 -0.004 0.000 2.496 148 G HA2 -0.233 3.751 3.960 0.039 0.000 0.243 148 G HA3 -0.233 3.751 3.960 0.039 0.000 0.243 148 G C 0.218 175.167 174.900 0.081 0.000 1.176 148 G CA 0.185 45.296 45.100 0.017 0.000 0.940 148 G HN 0.726 nan 8.290 nan 0.000 0.573 149 N N 1.373 120.109 118.700 0.059 0.000 2.160 149 N HA 0.495 5.258 4.740 0.039 0.000 0.226 149 N C 0.459 175.946 175.510 -0.037 0.000 1.256 149 N CA 0.777 53.909 53.050 0.137 0.000 0.890 149 N CB 1.439 39.991 38.487 0.108 0.000 1.116 149 N HN 1.029 nan 8.380 nan 0.000 0.517 150 A N 0.280 122.940 122.820 -0.266 0.000 2.346 150 A HA 0.612 4.955 4.320 0.039 0.000 0.313 150 A C -0.985 176.211 177.584 -0.646 0.000 1.140 150 A CA -0.623 51.129 52.037 -0.475 0.000 0.826 150 A CB 1.031 19.927 19.000 -0.174 0.000 1.332 150 A HN 0.149 nan 8.150 nan 0.000 0.457 151 F N 1.937 121.525 119.950 -0.604 0.000 2.456 151 F HA 0.472 5.016 4.527 0.029 0.000 0.358 151 F C 0.724 176.464 175.800 -0.100 0.000 1.095 151 F CA 1.018 58.878 58.000 -0.234 0.000 1.216 151 F CB 0.708 39.657 39.000 -0.086 0.000 1.125 151 F HN 0.702 nan 8.300 nan 0.000 0.549 152 S N 3.651 118.960 115.700 -0.653 0.000 2.720 152 S HA 0.365 4.859 4.470 0.039 0.000 0.287 152 S C 0.484 174.779 174.600 -0.508 0.000 1.168 152 S CA -0.319 57.619 58.200 -0.436 0.000 0.832 152 S CB 0.960 64.045 63.200 -0.192 0.000 1.166 152 S HN 0.943 nan 8.310 nan 0.000 0.493 153 V N -1.471 118.291 119.914 -0.252 0.000 2.867 153 V HA 0.098 4.242 4.120 0.039 0.000 0.260 153 V C 2.274 178.350 176.094 -0.029 0.000 1.099 153 V CA 1.754 63.962 62.300 -0.154 0.000 1.122 153 V CB -1.921 29.845 31.823 -0.095 0.000 0.708 153 V HN 1.018 nan 8.190 nan 0.000 0.490 154 A N 0.419 123.251 122.820 0.020 0.000 1.968 154 A HA -0.121 4.222 4.320 0.039 0.000 0.217 154 A C 1.998 179.744 177.584 0.269 0.000 1.169 154 A CA 1.546 53.718 52.037 0.226 0.000 0.638 154 A CB -0.548 18.589 19.000 0.227 0.000 0.812 154 A HN 0.557 nan 8.150 nan 0.000 0.446 155 D N 0.205 120.666 120.400 0.101 0.000 2.117 155 D HA -0.098 4.566 4.640 0.039 0.000 0.198 155 D C 1.917 178.308 176.300 0.152 0.000 0.982 155 D CA 1.171 55.273 54.000 0.170 0.000 0.828 155 D CB -0.260 40.515 40.800 -0.042 0.000 0.967 155 D HN 0.500 nan 8.370 nan 0.000 0.464 156 I N 0.422 120.991 120.570 -0.000 0.000 2.226 156 I HA -0.302 3.891 4.170 0.039 0.000 0.245 156 I C 2.463 178.732 176.117 0.252 0.000 1.100 156 I CA 0.921 62.310 61.300 0.148 0.000 1.374 156 I CB -0.262 37.774 38.000 0.059 0.000 1.057 156 I HN -0.005 nan 8.210 nan 0.000 0.413 157 Y N 1.323 121.655 120.300 0.054 0.000 2.114 157 Y HA -0.257 4.315 4.550 0.037 0.000 0.284 157 Y C 2.341 178.235 175.900 -0.009 0.000 1.143 157 Y CA 1.412 59.528 58.100 0.027 0.000 1.135 157 Y CB -0.678 37.820 38.460 0.063 0.000 0.980 157 Y HN 0.074 nan 8.280 nan 0.000 0.499 158 L N -0.268 121.031 121.223 0.126 0.000 2.046 158 L HA -0.198 4.165 4.340 0.039 0.000 0.208 158 L C 2.318 179.205 176.870 0.029 0.000 1.077 158 L CA 1.997 56.819 54.840 -0.030 0.000 0.747 158 L CB -1.580 40.410 42.059 -0.115 0.000 0.896 158 L HN 0.358 nan 8.230 nan 0.000 0.432 159 Y N -0.404 119.929 120.300 0.054 0.000 2.081 159 Y HA -0.290 4.308 4.550 0.079 0.000 0.280 159 Y C 2.319 178.156 175.900 -0.105 0.000 1.163 159 Y CA 2.361 60.468 58.100 0.012 0.000 1.135 159 Y CB -0.949 37.517 38.460 0.009 0.000 0.970 159 Y HN 0.018 nan 8.280 nan 0.000 0.498 160 V N 1.124 120.818 119.914 -0.365 0.000 2.252 160 V HA -0.428 3.716 4.120 0.039 0.000 0.249 160 V C 2.521 178.032 176.094 -0.972 0.000 1.056 160 V CA 2.655 64.609 62.300 -0.576 0.000 1.022 160 V CB -0.761 30.908 31.823 -0.257 0.000 0.641 160 V HN 0.528 nan 8.190 nan 0.000 0.445 161 M N -0.954 118.019 119.600 -1.046 0.000 2.229 161 M HA -0.117 4.387 4.480 0.039 0.000 0.264 161 M C 2.059 177.856 176.300 -0.838 0.000 1.063 161 M CA 1.622 55.977 55.300 -1.576 0.000 1.114 161 M CB -0.469 31.483 32.600 -1.080 0.000 1.387 161 M HN 0.284 nan 8.290 nan 0.000 0.420 162 L N -0.234 120.762 121.223 -0.379 0.000 2.549 162 L HA -0.076 4.287 4.340 0.039 0.000 0.229 162 L C 2.229 179.011 176.870 -0.147 0.000 1.158 162 L CA 0.516 55.293 54.840 -0.104 0.000 0.842 162 L CB -0.790 41.270 42.059 0.001 0.000 0.952 162 L HN 0.383 nan 8.230 nan 0.000 0.452 163 G N -1.854 106.733 108.800 -0.355 0.000 2.939 163 G HA2 -0.135 3.849 3.960 0.039 0.000 0.210 163 G HA3 -0.135 3.849 3.960 0.039 0.000 0.210 163 G C 0.921 175.863 174.900 0.070 0.000 1.160 163 G CA -0.286 44.711 45.100 -0.170 0.000 0.770 163 G HN 0.262 nan 8.290 nan 0.000 0.543 164 W N 1.507 122.682 121.300 -0.209 0.000 2.494 164 W HA 0.148 4.821 4.660 0.023 0.000 0.286 164 W C -0.354 176.241 176.519 0.127 0.000 1.218 164 W CA 0.466 57.689 57.345 -0.204 0.000 1.313 164 W CB -1.564 27.386 29.460 -0.849 0.000 1.105 164 W HN 0.196 nan 8.180 nan 0.000 0.561 165 P HA -0.175 nan 4.420 nan 0.000 0.214 165 P C 1.584 179.098 177.300 0.356 0.000 1.163 165 P CA 2.997 66.398 63.100 0.500 0.000 0.883 165 P CB -0.242 31.715 31.700 0.428 0.000 0.788 166 A N -1.052 121.941 122.820 0.288 0.000 2.032 166 A HA -0.235 4.109 4.320 0.039 0.000 0.221 166 A C 2.357 180.078 177.584 0.229 0.000 1.165 166 A CA 1.583 53.752 52.037 0.221 0.000 0.645 166 A CB -1.977 17.133 19.000 0.182 0.000 0.807 166 A HN 0.174 nan 8.150 nan 0.000 0.453 167 Y N 0.581 120.991 120.300 0.182 0.000 2.242 167 Y HA -0.074 4.482 4.550 0.011 0.000 0.291 167 Y C 1.808 177.824 175.900 0.192 0.000 1.137 167 Y CA 1.828 60.030 58.100 0.169 0.000 1.181 167 Y CB 0.164 38.737 38.460 0.188 0.000 0.989 167 Y HN 0.231 nan 8.280 nan 0.000 0.527 168 V N -2.019 118.100 119.914 0.341 0.000 3.110 168 V HA 0.532 4.676 4.120 0.039 0.000 0.368 168 V C 1.070 177.246 176.094 0.136 0.000 1.332 168 V CA 0.295 62.736 62.300 0.234 0.000 1.287 168 V CB -0.478 31.518 31.823 0.288 0.000 1.277 168 V HN 0.520 nan 8.190 nan 0.000 0.502 169 G N 1.064 109.925 108.800 0.102 0.000 2.160 169 G HA2 -0.250 3.733 3.960 0.039 0.000 0.251 169 G HA3 -0.250 3.733 3.960 0.039 0.000 0.251 169 G C -0.105 174.857 174.900 0.103 0.000 1.008 169 G CA 0.557 45.704 45.100 0.078 0.000 0.724 169 G HN 0.665 nan 8.290 nan 0.000 0.514 170 I N 0.696 121.358 120.570 0.152 0.000 2.354 170 I HA 0.278 4.472 4.170 0.039 0.000 0.292 170 I C -0.207 176.024 176.117 0.189 0.000 0.989 170 I CA -0.818 60.585 61.300 0.173 0.000 1.188 170 I CB 1.517 39.646 38.000 0.216 0.000 1.342 170 I HN 0.057 nan 8.210 nan 0.000 0.457 171 D N 6.559 127.051 120.400 0.154 0.000 2.325 171 D HA 0.144 4.807 4.640 0.039 0.000 0.251 171 D C 0.908 177.314 176.300 0.176 0.000 1.196 171 D CA -0.182 53.896 54.000 0.131 0.000 0.866 171 D CB 0.984 41.823 40.800 0.066 0.000 1.101 171 D HN 0.322 nan 8.370 nan 0.000 0.476 172 M N 3.178 122.905 119.600 0.212 0.000 2.557 172 M HA 0.002 4.506 4.480 0.039 0.000 0.259 172 M C 1.810 178.204 176.300 0.156 0.000 1.086 172 M CA 0.384 55.865 55.300 0.301 0.000 1.096 172 M CB -1.069 31.685 32.600 0.257 0.000 1.424 172 M HN 0.569 nan 8.290 nan 0.000 0.488 173 A N 0.338 123.190 122.820 0.054 0.000 2.131 173 A HA 0.001 4.345 4.320 0.039 0.000 0.220 173 A C 2.296 179.813 177.584 -0.113 0.000 1.158 173 A CA 1.705 53.739 52.037 -0.006 0.000 0.665 173 A CB -0.600 18.396 19.000 -0.006 0.000 0.795 173 A HN 0.484 nan 8.150 nan 0.000 0.460 174 A N -1.787 120.856 122.820 -0.294 0.000 2.167 174 A HA 0.231 4.574 4.320 0.039 0.000 0.214 174 A C 0.384 177.506 177.584 -0.770 0.000 1.151 174 A CA 0.414 52.090 52.037 -0.602 0.000 0.735 174 A CB -0.331 18.142 19.000 -0.877 0.000 0.802 174 A HN 0.553 nan 8.150 nan 0.000 0.467 175 Y N -1.408 118.919 120.300 0.045 0.000 2.748 175 Y HA 0.338 4.905 4.550 0.029 0.000 0.359 175 Y C -2.099 173.827 175.900 0.043 0.000 1.030 175 Y CA -2.427 55.696 58.100 0.039 0.000 1.169 175 Y CB 0.603 39.091 38.460 0.046 0.000 1.127 175 Y HN 0.108 nan 8.280 nan 0.000 0.644 176 P HA -0.292 nan 4.420 nan 0.000 0.214 176 P C 1.650 179.011 177.300 0.102 0.000 1.163 176 P CA 2.521 65.670 63.100 0.082 0.000 0.889 176 P CB 0.384 32.111 31.700 0.044 0.000 0.790 177 A N -0.843 122.036 122.820 0.098 0.000 1.940 177 A HA -0.178 4.165 4.320 0.039 0.000 0.219 177 A C 2.229 179.887 177.584 0.124 0.000 1.176 177 A CA 1.524 53.615 52.037 0.090 0.000 0.631 177 A CB -1.638 17.395 19.000 0.055 0.000 0.814 177 A HN 0.122 nan 8.150 nan 0.000 0.446 178 L N -1.060 120.243 121.223 0.134 0.000 2.072 178 L HA -0.072 4.292 4.340 0.039 0.000 0.205 178 L C 2.847 179.853 176.870 0.227 0.000 1.079 178 L CA 1.006 55.940 54.840 0.156 0.000 0.752 178 L CB -0.920 41.204 42.059 0.108 0.000 0.906 178 L HN 0.487 nan 8.230 nan 0.000 0.436 179 G N -0.148 108.764 108.800 0.186 0.000 2.418 179 G HA2 -0.238 3.746 3.960 0.039 0.000 0.217 179 G HA3 -0.238 3.746 3.960 0.039 0.000 0.217 179 G C 1.790 176.773 174.900 0.138 0.000 1.158 179 G CA 0.853 46.048 45.100 0.159 0.000 0.771 179 G HN 0.448 nan 8.290 nan 0.000 0.545 180 A N 0.160 123.057 122.820 0.128 0.000 1.877 180 A HA -0.054 4.290 4.320 0.039 0.000 0.216 180 A C 2.205 179.856 177.584 0.111 0.000 1.186 180 A CA 1.788 53.883 52.037 0.097 0.000 0.620 180 A CB -0.845 18.206 19.000 0.084 0.000 0.822 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 Y N 0.763 121.082 120.300 0.033 0.000 2.081 181 Y HA -0.207 4.361 4.550 0.030 0.000 0.280 181 Y C 2.640 178.581 175.900 0.067 0.000 1.163 181 Y CA 1.856 59.974 58.100 0.031 0.000 1.135 181 Y CB -0.651 37.822 38.460 0.022 0.000 0.970 181 Y HN 0.298 nan 8.280 nan 0.000 0.498 182 A N 0.218 123.106 122.820 0.115 0.000 1.933 182 A HA -0.071 4.273 4.320 0.039 0.000 0.218 182 A C 2.491 180.104 177.584 0.049 0.000 1.175 182 A CA 1.622 53.730 52.037 0.118 0.000 0.628 182 A CB -1.759 17.403 19.000 0.270 0.000 0.814 182 A HN 0.647 nan 8.150 nan 0.000 0.444 183 G N -0.101 108.725 108.800 0.045 0.000 2.440 183 G HA2 -0.278 3.705 3.960 0.039 0.000 0.218 183 G HA3 -0.278 3.705 3.960 0.039 0.000 0.218 183 G C 1.683 176.542 174.900 -0.068 0.000 1.154 183 G CA 1.223 46.330 45.100 0.012 0.000 0.767 183 G HN 0.589 nan 8.290 nan 0.000 0.552 184 K N -0.087 120.249 120.400 -0.107 0.000 2.026 184 K HA 0.014 4.357 4.320 0.039 0.000 0.208 184 K C 2.478 178.940 176.600 -0.230 0.000 1.048 184 K CA 1.156 57.354 56.287 -0.149 0.000 0.929 184 K CB -0.287 32.123 32.500 -0.149 0.000 0.713 184 K HN 0.331 nan 8.250 nan 0.000 0.439 185 I N 1.187 121.571 120.570 -0.310 0.000 2.208 185 I HA -0.277 3.917 4.170 0.039 0.000 0.245 185 I C 2.446 178.230 176.117 -0.556 0.000 1.097 185 I CA 1.082 62.121 61.300 -0.435 0.000 1.363 185 I CB -0.420 37.286 38.000 -0.490 0.000 1.051 185 I HN 0.161 nan 8.210 nan 0.000 0.413 186 A N -0.074 122.457 122.820 -0.480 0.000 2.076 186 A HA -0.249 4.094 4.320 0.039 0.000 0.220 186 A C 2.221 179.683 177.584 -0.203 0.000 1.160 186 A CA 1.529 53.370 52.037 -0.327 0.000 0.653 186 A CB -0.512 18.481 19.000 -0.011 0.000 0.801 186 A HN 0.526 nan 8.150 nan 0.000 0.455 187 Q N -0.552 119.132 119.800 -0.192 0.000 2.331 187 Q HA 0.023 4.386 4.340 0.039 0.000 0.203 187 Q C 0.193 176.093 176.000 -0.167 0.000 0.944 187 Q CA -0.092 55.624 55.803 -0.145 0.000 0.892 187 Q CB 0.094 28.761 28.738 -0.119 0.000 0.983 187 Q HN 0.593 nan 8.270 nan 0.000 0.482 188 R N 1.984 122.342 120.500 -0.236 0.000 2.585 188 R HA -0.040 4.324 4.340 0.039 0.000 0.275 188 R C -1.581 174.620 176.300 -0.164 0.000 1.018 188 R CA -0.738 55.220 56.100 -0.238 0.000 1.072 188 R CB 0.017 30.111 30.300 -0.344 0.000 0.953 188 R HN 0.090 nan 8.270 nan 0.000 0.419 189 P HA -0.218 nan 4.420 nan 0.000 0.218 189 P C 0.788 178.043 177.300 -0.075 0.000 1.148 189 P CA 1.501 64.550 63.100 -0.085 0.000 0.822 189 P CB 0.156 31.815 31.700 -0.068 0.000 0.784 190 A N -0.142 122.627 122.820 -0.084 0.000 1.969 190 A HA -0.071 4.272 4.320 0.039 0.000 0.218 190 A C 2.442 179.982 177.584 -0.073 0.000 1.169 190 A CA 1.392 53.393 52.037 -0.061 0.000 0.635 190 A CB -1.485 17.491 19.000 -0.040 0.000 0.810 190 A HN 0.063 nan 8.150 nan 0.000 0.445 191 V N -0.134 119.723 119.914 -0.095 0.000 2.270 191 V HA -0.168 3.976 4.120 0.039 0.000 0.245 191 V C 2.846 178.912 176.094 -0.047 0.000 1.043 191 V CA 2.043 64.295 62.300 -0.079 0.000 1.014 191 V CB -1.457 30.256 31.823 -0.183 0.000 0.645 191 V HN 0.576 nan 8.190 nan 0.000 0.447 192 G N -0.591 108.177 108.800 -0.053 0.000 2.422 192 G HA2 -0.184 3.800 3.960 0.039 0.000 0.218 192 G HA3 -0.184 3.800 3.960 0.039 0.000 0.218 192 G C 1.748 176.627 174.900 -0.034 0.000 1.146 192 G CA 1.055 46.138 45.100 -0.029 0.000 0.769 192 G HN 0.608 nan 8.290 nan 0.000 0.547 193 A N 1.156 123.947 122.820 -0.048 0.000 1.902 193 A HA 0.288 4.632 4.320 0.039 0.000 0.217 193 A C 2.811 180.344 177.584 -0.085 0.000 1.181 193 A CA 2.221 54.232 52.037 -0.044 0.000 0.623 193 A CB -0.760 18.222 19.000 -0.030 0.000 0.818 193 A HN 0.726 nan 8.150 nan 0.000 0.443 194 A N -0.270 122.445 122.820 -0.175 0.000 1.873 194 A HA -0.005 4.339 4.320 0.039 0.000 0.215 194 A C 2.186 179.643 177.584 -0.211 0.000 1.186 194 A CA 1.413 53.183 52.037 -0.445 0.000 0.616 194 A CB -0.642 18.032 19.000 -0.543 0.000 0.823 194 A HN 0.455 nan 8.150 nan 0.000 0.442 195 L N -0.534 120.644 121.223 -0.076 0.000 2.012 195 L HA -0.258 4.105 4.340 0.039 0.000 0.210 195 L C 2.657 179.538 176.870 0.019 0.000 1.073 195 L CA 1.984 56.827 54.840 0.006 0.000 0.748 195 L CB -0.479 41.600 42.059 0.033 0.000 0.891 195 L HN 0.380 nan 8.230 nan 0.000 0.431 196 K N -0.114 120.290 120.400 0.007 0.000 2.063 196 K HA -0.181 4.163 4.320 0.039 0.000 0.208 196 K C 2.170 178.790 176.600 0.033 0.000 1.048 196 K CA 1.467 57.764 56.287 0.017 0.000 0.928 196 K CB -0.336 32.168 32.500 0.007 0.000 0.713 196 K HN 0.307 nan 8.250 nan 0.000 0.442 197 A N 1.708 124.554 122.820 0.044 0.000 2.019 197 A HA -0.189 4.154 4.320 0.039 0.000 0.219 197 A C 1.638 179.298 177.584 0.127 0.000 1.164 197 A CA 1.432 53.526 52.037 0.095 0.000 0.644 197 A CB -0.269 18.832 19.000 0.168 0.000 0.805 197 A HN 0.319 nan 8.150 nan 0.000 0.449 198 E N -1.599 118.682 120.200 0.135 0.000 2.478 198 E HA 0.229 4.602 4.350 0.039 0.000 0.194 198 E C 1.032 177.668 176.600 0.060 0.000 1.045 198 E CA 0.332 56.802 56.400 0.118 0.000 0.868 198 E CB -0.042 29.742 29.700 0.141 0.000 0.885 198 E HN 0.755 nan 8.360 nan 0.000 0.505 199 G N 1.721 110.550 108.800 0.048 0.000 2.132 199 G HA2 -0.254 3.730 3.960 0.039 0.000 0.228 199 G HA3 -0.254 3.730 3.960 0.039 0.000 0.228 199 G C 0.480 175.399 174.900 0.031 0.000 1.000 199 G CA 0.051 45.170 45.100 0.032 0.000 0.693 199 G HN 0.254 nan 8.290 nan 0.000 0.515 200 L N -0.600 120.645 121.223 0.037 0.000 3.110 200 L HA 0.702 5.065 4.340 0.039 0.000 0.266 200 L C 0.907 177.801 176.870 0.038 0.000 1.257 200 L CA 0.404 55.267 54.840 0.039 0.000 1.038 200 L CB 0.073 42.159 42.059 0.044 0.000 1.395 200 L HN 0.585 nan 8.230 nan 0.000 0.566 201 A N 0.000 122.839 122.820 0.031 0.000 2.254 201 A HA 0.000 4.344 4.320 0.039 0.000 0.244 201 A CA 0.000 52.053 52.037 0.027 0.000 0.836 201 A CB 0.000 19.014 19.000 0.024 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486