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 3n59_1_O DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 4 I N 2.765 123.333 120.570 -0.003 0.000 2.331 4 I HA 0.737 4.907 4.170 0.000 0.000 0.292 4 I C 0.281 176.397 176.117 -0.003 0.000 0.998 4 I CA -0.980 60.316 61.300 -0.007 0.000 1.267 4 I CB 1.600 39.594 38.000 -0.010 0.000 1.386 4 I HN 0.471 nan 8.210 nan 0.000 0.476 5 V N 6.235 126.145 119.914 -0.007 0.000 2.448 5 V HA 0.418 4.538 4.120 0.000 0.000 0.295 5 V C -0.321 175.762 176.094 -0.019 0.000 1.025 5 V CA -0.816 61.484 62.300 0.000 0.000 0.859 5 V CB 1.684 33.515 31.823 0.013 0.000 0.988 5 V HN 0.629 nan 8.190 nan 0.000 0.431 6 N N 3.438 122.128 118.700 -0.016 0.000 2.437 6 N HA 0.391 5.131 4.740 0.000 0.000 0.259 6 N C -0.722 174.770 175.510 -0.029 0.000 0.983 6 N CA -0.245 52.778 53.050 -0.045 0.000 0.937 6 N CB 2.148 40.608 38.487 -0.045 0.000 1.122 6 N HN 0.387 nan 8.380 nan 0.000 0.499 7 V N 4.335 124.216 119.914 -0.056 0.000 2.333 7 V HA 0.394 4.514 4.120 0.000 0.000 0.274 7 V C 0.444 176.511 176.094 -0.045 0.000 1.028 7 V CA -0.514 61.772 62.300 -0.023 0.000 0.851 7 V CB 0.328 32.119 31.823 -0.053 0.000 1.000 7 V HN 0.466 nan 8.190 nan 0.000 0.456 8 I N 5.218 125.801 120.570 0.021 0.000 2.354 8 I HA 0.423 4.593 4.170 0.000 0.000 0.286 8 I C -0.228 175.960 176.117 0.118 0.000 1.007 8 I CA -0.336 60.997 61.300 0.055 0.000 1.167 8 I CB 1.257 39.323 38.000 0.110 0.000 1.320 8 I HN 0.485 nan 8.210 nan 0.000 0.458 9 N N 4.753 123.537 118.700 0.141 0.000 2.419 9 N HA 0.403 5.143 4.740 0.000 0.000 0.277 9 N C 0.215 175.815 175.510 0.149 0.000 1.006 9 N CA -0.133 53.016 53.050 0.165 0.000 0.923 9 N CB 2.335 40.954 38.487 0.221 0.000 1.140 9 N HN 0.740 nan 8.380 nan 0.000 0.488 10 G N 1.756 110.623 108.800 0.112 0.000 2.494 10 G HA2 0.300 4.261 3.960 0.000 0.000 0.270 10 G HA3 0.300 4.261 3.960 0.000 0.000 0.270 10 G C -2.428 172.512 174.900 0.066 0.000 1.423 10 G CA -0.818 44.333 45.100 0.084 0.000 1.055 10 G HN 0.319 nan 8.290 nan 0.000 0.536 11 P HA -0.007 nan 4.420 nan 0.000 0.266 11 P C -0.154 177.175 177.300 0.048 0.000 1.193 11 P CA 0.287 63.409 63.100 0.037 0.000 0.770 11 P CB 0.551 32.270 31.700 0.033 0.000 0.836 12 N N -0.360 118.361 118.700 0.036 0.000 2.955 12 N HA -0.186 4.554 4.740 0.000 0.000 0.230 12 N C 0.918 176.458 175.510 0.050 0.000 0.891 12 N CA 1.058 54.133 53.050 0.043 0.000 1.002 12 N CB -1.756 36.767 38.487 0.059 0.000 1.063 12 N HN 0.398 nan 8.380 nan 0.000 0.601 13 L N 0.426 121.681 121.223 0.052 0.000 2.492 13 L HA 0.127 4.467 4.340 0.000 0.000 0.223 13 L C 2.304 179.198 176.870 0.040 0.000 1.132 13 L CA 1.142 56.035 54.840 0.088 0.000 0.850 13 L CB -0.070 42.071 42.059 0.137 0.000 0.966 13 L HN 0.291 nan 8.230 nan 0.000 0.454 14 G N -0.678 108.071 108.800 -0.085 0.000 2.776 14 G HA2 -0.116 3.844 3.960 0.000 0.000 0.209 14 G HA3 -0.116 3.844 3.960 0.000 0.000 0.209 14 G C 1.491 176.377 174.900 -0.024 0.000 1.145 14 G CA -0.048 44.951 45.100 -0.169 0.000 0.791 14 G HN 0.143 nan 8.290 nan 0.000 0.530 15 R N -0.247 120.264 120.500 0.020 0.000 2.393 15 R HA 0.282 4.622 4.340 0.000 0.000 0.244 15 R C 0.608 176.942 176.300 0.057 0.000 0.920 15 R CA -0.434 55.688 56.100 0.036 0.000 1.076 15 R CB -0.239 30.081 30.300 0.033 0.000 1.119 15 R HN 0.305 nan 8.270 nan 0.000 0.524 16 L N 0.045 121.319 121.223 0.085 0.000 2.516 16 L HA -0.060 4.280 4.340 0.000 0.000 0.288 16 L C 1.665 178.575 176.870 0.067 0.000 1.246 16 L CA 1.341 56.234 54.840 0.089 0.000 0.844 16 L CB 0.139 42.269 42.059 0.119 0.000 1.106 16 L HN 0.470 nan 8.230 nan 0.000 0.509 17 G N 2.278 111.111 108.800 0.055 0.000 4.163 17 G HA2 -0.316 3.644 3.960 0.000 0.000 0.300 17 G HA3 -0.316 3.644 3.960 0.000 0.000 0.300 17 G C 0.211 175.133 174.900 0.036 0.000 1.488 17 G CA 0.340 45.465 45.100 0.041 0.000 1.052 17 G HN 0.821 nan 8.290 nan 0.000 0.687 26 G N -0.175 108.642 108.800 0.029 0.000 2.707 26 G HA2 0.350 4.310 3.960 0.000 0.000 0.198 26 G HA3 0.350 4.310 3.960 0.000 0.000 0.198 26 G C 0.421 175.334 174.900 0.022 0.000 1.065 26 G CA 1.199 46.312 45.100 0.023 0.000 0.763 26 G HN 0.633 nan 8.290 nan 0.000 0.625 27 T N 2.870 117.438 114.554 0.023 0.000 2.769 27 T HA 0.406 4.756 4.350 0.000 0.000 0.293 27 T C 0.857 175.569 174.700 0.020 0.000 0.931 27 T CA 0.193 62.301 62.100 0.014 0.000 1.139 27 T CB 0.929 69.802 68.868 0.008 0.000 0.881 27 T HN 0.391 nan 8.240 nan 0.000 0.532 28 T N 0.575 115.139 114.554 0.018 0.000 2.766 28 T HA 0.094 4.444 4.350 0.000 0.000 0.295 28 T C 1.309 176.029 174.700 0.033 0.000 1.024 28 T CA -0.646 61.477 62.100 0.038 0.000 1.018 28 T CB 0.665 69.555 68.868 0.037 0.000 1.002 28 T HN 0.669 nan 8.240 nan 0.000 0.532 29 H N 0.450 119.508 119.070 -0.020 0.000 2.389 29 H HA -0.096 4.460 4.556 0.000 0.000 0.299 29 H C 1.352 176.647 175.328 -0.056 0.000 1.081 29 H CA 2.059 58.081 56.048 -0.043 0.000 1.345 29 H CB -0.099 29.644 29.762 -0.031 0.000 1.393 29 H HN 0.674 nan 8.280 nan 0.000 0.520 30 D N 0.685 121.123 120.400 0.062 0.000 2.123 30 D HA -0.140 4.500 4.640 0.000 0.000 0.196 30 D C 2.063 178.328 176.300 -0.057 0.000 0.992 30 D CA 1.043 55.050 54.000 0.010 0.000 0.833 30 D CB -0.185 40.632 40.800 0.029 0.000 0.954 30 D HN 0.587 nan 8.370 nan 0.000 0.455 31 E N 0.033 120.202 120.200 -0.052 0.000 2.150 31 E HA -0.126 4.224 4.350 0.000 0.000 0.193 31 E C 2.077 178.614 176.600 -0.105 0.000 0.985 31 E CA 0.152 56.516 56.400 -0.060 0.000 0.814 31 E CB -0.011 29.669 29.700 -0.034 0.000 0.752 31 E HN 0.095 nan 8.360 nan 0.000 0.466 32 L N 0.480 121.601 121.223 -0.169 0.000 2.093 32 L HA -0.135 4.206 4.340 0.000 0.000 0.208 32 L C 2.117 178.807 176.870 -0.301 0.000 1.085 32 L CA 1.248 55.935 54.840 -0.255 0.000 0.755 32 L CB -0.187 41.648 42.059 -0.374 0.000 0.904 32 L HN -0.060 nan 8.230 nan 0.000 0.435 33 V N 0.205 119.926 119.914 -0.323 0.000 2.343 33 V HA -0.308 3.812 4.120 0.000 0.000 0.247 33 V C 2.818 178.823 176.094 -0.148 0.000 1.051 33 V CA 1.693 63.847 62.300 -0.245 0.000 1.036 33 V CB -1.347 30.370 31.823 -0.176 0.000 0.654 33 V HN 0.620 nan 8.190 nan 0.000 0.451 34 A N -0.471 122.282 122.820 -0.112 0.000 1.902 34 A HA -0.162 4.158 4.320 0.000 0.000 0.217 34 A C 2.210 179.751 177.584 -0.071 0.000 1.181 34 A CA 1.807 53.799 52.037 -0.074 0.000 0.623 34 A CB -0.516 18.452 19.000 -0.054 0.000 0.818 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 L N -0.756 120.417 121.223 -0.084 0.000 2.093 35 L HA -0.127 4.213 4.340 0.000 0.000 0.208 35 L C 2.421 179.253 176.870 -0.063 0.000 1.085 35 L CA 1.060 55.861 54.840 -0.064 0.000 0.755 35 L CB -0.347 41.676 42.059 -0.061 0.000 0.904 35 L HN 0.381 nan 8.230 nan 0.000 0.435 36 I N -0.605 119.906 120.570 -0.099 0.000 2.233 36 I HA -0.234 3.936 4.170 0.000 0.000 0.243 36 I C 2.363 178.444 176.117 -0.060 0.000 1.093 36 I CA 1.191 62.440 61.300 -0.085 0.000 1.380 36 I CB -0.214 37.699 38.000 -0.144 0.000 1.067 36 I HN 0.228 nan 8.210 nan 0.000 0.413 37 E N 0.465 120.624 120.200 -0.069 0.000 2.110 37 E HA -0.252 4.098 4.350 0.000 0.000 0.193 37 E C 2.270 178.849 176.600 -0.036 0.000 0.988 37 E CA 0.924 57.292 56.400 -0.052 0.000 0.804 37 E CB -0.117 29.550 29.700 -0.055 0.000 0.745 37 E HN 0.320 nan 8.360 nan 0.000 0.458 38 R N 0.926 121.405 120.500 -0.035 0.000 2.075 38 R HA -0.189 4.151 4.340 0.000 0.000 0.232 38 R C 2.215 178.505 176.300 -0.017 0.000 1.126 38 R CA 1.618 57.704 56.100 -0.024 0.000 0.963 38 R CB 0.037 30.323 30.300 -0.024 0.000 0.858 38 R HN 0.003 nan 8.270 nan 0.000 0.435 39 E N 0.231 120.422 120.200 -0.015 0.000 2.106 39 E HA -0.085 4.265 4.350 0.000 0.000 0.192 39 E C 1.598 178.197 176.600 -0.001 0.000 0.984 39 E CA 1.529 57.926 56.400 -0.004 0.000 0.806 39 E CB -0.127 29.575 29.700 0.003 0.000 0.750 39 E HN 0.409 nan 8.360 nan 0.000 0.458 40 A N 0.603 123.419 122.820 -0.007 0.000 2.015 40 A HA 0.052 4.372 4.320 0.000 0.000 0.219 40 A C 2.365 179.945 177.584 -0.007 0.000 1.163 40 A CA 1.602 53.636 52.037 -0.005 0.000 0.646 40 A CB -0.776 18.217 19.000 -0.011 0.000 0.806 40 A HN 0.385 nan 8.150 nan 0.000 0.448 41 A N -0.124 122.689 122.820 -0.011 0.000 1.898 41 A HA -0.114 4.206 4.320 0.000 0.000 0.216 41 A C 1.854 179.434 177.584 -0.008 0.000 1.181 41 A CA 1.823 53.853 52.037 -0.011 0.000 0.620 41 A CB -0.431 18.561 19.000 -0.013 0.000 0.819 41 A HN 0.462 nan 8.150 nan 0.000 0.442 42 E N -0.271 119.926 120.200 -0.006 0.000 2.204 42 E HA -0.064 4.286 4.350 0.000 0.000 0.195 42 E C 1.496 178.094 176.600 -0.003 0.000 0.990 42 E CA 0.834 57.232 56.400 -0.004 0.000 0.821 42 E CB -0.175 29.524 29.700 -0.001 0.000 0.750 42 E HN 0.662 nan 8.360 nan 0.000 0.477 43 L N -1.627 119.595 121.223 -0.002 0.000 2.640 43 L HA 0.303 4.643 4.340 0.000 0.000 0.230 43 L C 1.010 177.877 176.870 -0.006 0.000 1.123 43 L CA 0.154 54.993 54.840 -0.001 0.000 0.900 43 L CB 0.250 42.313 42.059 0.006 0.000 1.146 43 L HN 0.193 nan 8.230 nan 0.000 0.484 44 G N 1.382 110.178 108.800 -0.007 0.000 2.256 44 G HA2 -0.244 3.716 3.960 0.000 0.000 0.272 44 G HA3 -0.244 3.716 3.960 0.000 0.000 0.272 44 G C -0.341 174.554 174.900 -0.009 0.000 1.076 44 G CA -0.036 45.058 45.100 -0.009 0.000 0.882 44 G HN 0.216 nan 8.290 nan 0.000 0.497 45 L N -0.897 120.322 121.223 -0.008 0.000 2.354 45 L HA 0.646 4.986 4.340 0.000 0.000 0.264 45 L C 0.222 177.085 176.870 -0.011 0.000 1.008 45 L CA -1.272 53.564 54.840 -0.007 0.000 0.819 45 L CB 1.986 44.045 42.059 -0.001 0.000 1.339 45 L HN -0.068 nan 8.230 nan 0.000 0.420 46 K N 1.930 122.323 120.400 -0.013 0.000 2.211 46 K HA 0.669 4.989 4.320 0.000 0.000 0.275 46 K C -0.982 175.603 176.600 -0.025 0.000 1.024 46 K CA -0.275 56.000 56.287 -0.019 0.000 0.887 46 K CB 1.706 34.195 32.500 -0.019 0.000 1.084 46 K HN 0.700 nan 8.250 nan 0.000 0.463 47 A N 4.113 126.912 122.820 -0.034 0.000 2.273 47 A HA 0.450 4.770 4.320 0.000 0.000 0.315 47 A C -0.781 176.763 177.584 -0.068 0.000 1.256 47 A CA -0.710 51.299 52.037 -0.046 0.000 0.851 47 A CB 0.887 19.860 19.000 -0.046 0.000 1.172 47 A HN 0.373 nan 8.150 nan 0.000 0.508 48 V N 3.968 123.832 119.914 -0.083 0.000 2.328 48 V HA 0.339 4.459 4.120 0.000 0.000 0.278 48 V C -0.304 175.694 176.094 -0.160 0.000 1.021 48 V CA -0.395 61.831 62.300 -0.123 0.000 0.838 48 V CB 1.167 32.908 31.823 -0.136 0.000 0.999 48 V HN 0.598 nan 8.190 nan 0.000 0.447 49 V N 6.588 126.404 119.914 -0.164 0.000 2.357 49 V HA 0.584 4.704 4.120 0.000 0.000 0.284 49 V C 0.088 176.069 176.094 -0.189 0.000 1.018 49 V CA -0.631 61.568 62.300 -0.168 0.000 0.841 49 V CB 1.298 33.024 31.823 -0.162 0.000 0.991 49 V HN 0.836 nan 8.190 nan 0.000 0.437 50 R N 3.167 123.501 120.500 -0.275 0.000 2.744 50 R HA 0.671 5.011 4.340 0.000 0.000 0.279 50 R C -1.147 175.056 176.300 -0.161 0.000 0.977 50 R CA -0.783 55.066 56.100 -0.418 0.000 0.906 50 R CB 2.513 32.072 30.300 -1.236 0.000 1.197 50 R HN 0.597 nan 8.270 nan 0.000 0.463 51 Q N 1.465 121.271 119.800 0.009 0.000 2.331 51 Q HA 0.464 4.804 4.340 0.000 0.000 0.272 51 Q C -1.730 174.428 176.000 0.264 0.000 1.062 51 Q CA -0.255 55.612 55.803 0.106 0.000 0.806 51 Q CB 2.598 31.177 28.738 -0.266 0.000 1.312 51 Q HN 0.608 nan 8.270 nan 0.000 0.431 52 S N 2.287 118.139 115.700 0.252 0.000 2.536 52 S HA 0.356 4.826 4.470 0.000 0.000 0.271 52 S C -0.700 173.921 174.600 0.035 0.000 1.134 52 S CA -0.447 57.823 58.200 0.116 0.000 0.897 52 S CB 1.121 64.311 63.200 -0.017 0.000 1.094 52 S HN 0.579 nan 8.310 nan 0.000 0.473 53 D N 1.599 121.999 120.400 -0.002 0.000 2.349 53 D HA 0.130 4.770 4.640 0.000 0.000 0.215 53 D C 0.491 176.774 176.300 -0.028 0.000 1.016 53 D CA 0.558 54.553 54.000 -0.008 0.000 0.870 53 D CB 0.371 41.166 40.800 -0.008 0.000 0.917 53 D HN 0.340 nan 8.370 nan 0.000 0.524 54 S N 0.419 116.081 115.700 -0.062 0.000 2.489 54 S HA 0.057 4.527 4.470 0.000 0.000 0.277 54 S C 1.131 175.667 174.600 -0.106 0.000 1.230 54 S CA -0.560 57.587 58.200 -0.090 0.000 1.053 54 S CB 1.583 64.707 63.200 -0.126 0.000 0.955 54 S HN 0.069 nan 8.310 nan 0.000 0.488 55 E N 4.166 124.319 120.200 -0.079 0.000 2.072 55 E HA -0.116 4.234 4.350 0.000 0.000 0.191 55 E C 1.959 178.495 176.600 -0.107 0.000 0.985 55 E CA 1.163 57.518 56.400 -0.075 0.000 0.801 55 E CB -0.251 29.419 29.700 -0.050 0.000 0.750 55 E HN 0.859 nan 8.360 nan 0.000 0.452 56 A N 0.856 123.609 122.820 -0.112 0.000 1.902 56 A HA -0.250 4.071 4.320 0.000 0.000 0.217 56 A C 2.110 179.570 177.584 -0.206 0.000 1.181 56 A CA 1.786 53.752 52.037 -0.118 0.000 0.623 56 A CB -0.583 18.360 19.000 -0.094 0.000 0.818 56 A HN 0.280 nan 8.150 nan 0.000 0.443 57 Q N 0.011 119.623 119.800 -0.313 0.000 2.119 57 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 57 Q C 1.808 177.347 176.000 -0.767 0.000 0.972 57 Q CA 1.569 57.003 55.803 -0.614 0.000 0.847 57 Q CB -0.508 27.815 28.738 -0.693 0.000 0.903 57 Q HN 0.667 nan 8.270 nan 0.000 0.433 58 L N -0.469 120.513 121.223 -0.402 0.000 2.093 58 L HA -0.150 4.190 4.340 0.000 0.000 0.208 58 L C 2.283 179.079 176.870 -0.122 0.000 1.085 58 L CA 0.831 55.589 54.840 -0.138 0.000 0.755 58 L CB -0.493 41.550 42.059 -0.026 0.000 0.904 58 L HN 0.261 nan 8.230 nan 0.000 0.435 59 L N -0.308 120.803 121.223 -0.187 0.000 2.046 59 L HA -0.239 4.101 4.340 0.000 0.000 0.208 59 L C 2.329 178.977 176.870 -0.370 0.000 1.077 59 L CA 1.335 56.003 54.840 -0.287 0.000 0.747 59 L CB -0.576 41.398 42.059 -0.142 0.000 0.896 59 L HN 0.284 nan 8.230 nan 0.000 0.432 60 D N -0.535 119.776 120.400 -0.149 0.000 2.123 60 D HA -0.229 4.411 4.640 0.000 0.000 0.196 60 D C 2.010 178.350 176.300 0.066 0.000 0.992 60 D CA 1.318 55.318 54.000 -0.000 0.000 0.833 60 D CB -0.025 40.683 40.800 -0.155 0.000 0.954 60 D HN 0.213 nan 8.370 nan 0.000 0.455 61 W N 0.479 121.765 121.300 -0.024 0.000 2.388 61 W HA 0.073 4.733 4.660 -0.000 0.000 0.294 61 W C 2.345 178.839 176.519 -0.041 0.000 1.212 61 W CA 0.108 57.441 57.345 -0.019 0.000 1.271 61 W CB -0.947 28.502 29.460 -0.019 0.000 1.126 61 W HN 0.112 nan 8.180 nan 0.000 0.535 62 I N -0.774 119.852 120.570 0.094 0.000 2.315 62 I HA -0.293 3.877 4.170 0.000 0.000 0.248 62 I C 2.165 178.274 176.117 -0.012 0.000 1.117 62 I CA 1.413 62.705 61.300 -0.014 0.000 1.404 62 I CB -0.607 37.323 38.000 -0.117 0.000 1.071 62 I HN -0.019 nan 8.210 nan 0.000 0.419 63 H N 0.106 119.221 119.070 0.076 0.000 2.353 63 H HA -0.184 4.372 4.556 0.000 0.000 0.300 63 H C 2.309 177.675 175.328 0.064 0.000 1.090 63 H CA 1.300 57.380 56.048 0.053 0.000 1.327 63 H CB -0.031 29.751 29.762 0.033 0.000 1.383 63 H HN 0.372 nan 8.280 nan 0.000 0.508 64 Q N 0.246 120.169 119.800 0.205 0.000 2.084 64 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 64 Q C 2.666 178.732 176.000 0.109 0.000 0.978 64 Q CA 1.093 56.988 55.803 0.152 0.000 0.844 64 Q CB -0.069 28.777 28.738 0.179 0.000 0.898 64 Q HN 0.509 nan 8.270 nan 0.000 0.426 65 A N 0.930 123.812 122.820 0.102 0.000 1.933 65 A HA -0.106 4.214 4.320 0.000 0.000 0.218 65 A C 2.249 179.871 177.584 0.063 0.000 1.175 65 A CA 1.530 53.608 52.037 0.068 0.000 0.628 65 A CB -0.680 18.355 19.000 0.058 0.000 0.814 65 A HN 0.399 nan 8.150 nan 0.000 0.444 66 A N -0.103 122.763 122.820 0.076 0.000 1.898 66 A HA -0.141 4.180 4.320 0.000 0.000 0.216 66 A C 1.758 179.381 177.584 0.065 0.000 1.181 66 A CA 1.724 53.804 52.037 0.072 0.000 0.620 66 A CB -0.463 18.592 19.000 0.091 0.000 0.819 66 A HN 0.435 nan 8.150 nan 0.000 0.442 67 D N -0.013 120.431 120.400 0.072 0.000 2.178 67 D HA 0.007 4.647 4.640 0.000 0.000 0.202 67 D C 1.885 178.212 176.300 0.044 0.000 0.974 67 D CA 1.421 55.455 54.000 0.056 0.000 0.841 67 D CB -0.180 40.656 40.800 0.059 0.000 0.953 67 D HN 0.435 nan 8.370 nan 0.000 0.478 68 A N 0.018 122.865 122.820 0.045 0.000 2.275 68 A HA 0.483 4.803 4.320 0.000 0.000 0.212 68 A C 1.261 178.864 177.584 0.031 0.000 1.201 68 A CA 0.891 52.949 52.037 0.035 0.000 0.843 68 A CB -0.006 19.014 19.000 0.033 0.000 0.873 68 A HN 0.169 nan 8.150 nan 0.000 0.492 69 A N -0.052 122.790 122.820 0.035 0.000 2.791 69 A HA -0.188 4.132 4.320 0.000 0.000 0.292 69 A C -0.065 177.537 177.584 0.031 0.000 1.487 69 A CA 1.246 53.303 52.037 0.033 0.000 0.760 69 A CB -2.307 16.710 19.000 0.029 0.000 1.031 69 A HN 0.664 nan 8.150 nan 0.000 0.503 70 E N 0.792 121.011 120.200 0.032 0.000 2.216 70 E HA 0.474 4.824 4.350 0.000 0.000 0.279 70 E C -2.254 174.365 176.600 0.033 0.000 0.997 70 E CA -2.195 54.222 56.400 0.027 0.000 0.817 70 E CB 1.140 30.852 29.700 0.019 0.000 1.096 70 E HN 0.434 nan 8.360 nan 0.000 0.393 71 P HA -0.016 nan 4.420 nan 0.000 0.269 71 P C -0.677 176.647 177.300 0.040 0.000 1.209 71 P CA -0.022 63.107 63.100 0.048 0.000 0.776 71 P CB 0.690 32.427 31.700 0.063 0.000 0.876 72 V N 4.658 124.597 119.914 0.041 0.000 2.487 72 V HA 0.351 4.471 4.120 0.000 0.000 0.298 72 V C 0.474 176.587 176.094 0.032 0.000 1.028 72 V CA -0.585 61.734 62.300 0.032 0.000 0.860 72 V CB 1.578 33.419 31.823 0.029 0.000 0.991 72 V HN 0.380 nan 8.190 nan 0.000 0.427 73 I N 5.828 126.421 120.570 0.039 0.000 2.307 73 I HA 0.411 4.581 4.170 0.000 0.000 0.289 73 I C -0.738 175.411 176.117 0.055 0.000 1.021 73 I CA -0.397 60.931 61.300 0.047 0.000 1.224 73 I CB 1.425 39.482 38.000 0.094 0.000 1.376 73 I HN 0.396 nan 8.210 nan 0.000 0.470 74 L N 7.975 129.204 121.223 0.010 0.000 2.349 74 L HA 0.507 4.847 4.340 0.000 0.000 0.278 74 L C -0.698 176.134 176.870 -0.064 0.000 0.996 74 L CA -0.131 54.710 54.840 0.003 0.000 0.825 74 L CB 1.323 43.376 42.059 -0.010 0.000 1.243 74 L HN 0.437 nan 8.230 nan 0.000 0.412 75 N N 3.745 122.441 118.700 -0.007 0.000 2.626 75 N HA 0.413 5.153 4.740 0.000 0.000 0.242 75 N C 0.353 175.846 175.510 -0.029 0.000 1.005 75 N CA 0.257 53.252 53.050 -0.090 0.000 0.905 75 N CB 1.836 40.343 38.487 0.033 0.000 1.128 75 N HN 0.760 nan 8.380 nan 0.000 0.512 76 A N 2.288 125.062 122.820 -0.078 0.000 2.119 76 A HA 0.349 4.669 4.320 0.000 0.000 0.216 76 A C 1.405 178.996 177.584 0.011 0.000 1.152 76 A CA 1.063 53.088 52.037 -0.019 0.000 0.708 76 A CB -0.743 18.235 19.000 -0.036 0.000 0.805 76 A HN 0.924 nan 8.150 nan 0.000 0.460 77 G N -1.117 107.697 108.800 0.023 0.000 2.536 77 G HA2 -0.179 3.781 3.960 0.000 0.000 0.280 77 G HA3 -0.179 3.781 3.960 0.000 0.000 0.280 77 G C 1.340 176.291 174.900 0.085 0.000 1.152 77 G CA 0.437 45.588 45.100 0.085 0.000 0.970 77 G HN 1.281 nan 8.290 nan 0.000 0.549 78 G N -0.079 108.787 108.800 0.110 0.000 2.484 78 G HA2 0.226 4.186 3.960 0.000 0.000 0.218 78 G HA3 0.226 4.186 3.960 0.000 0.000 0.218 78 G C 1.846 176.805 174.900 0.097 0.000 1.130 78 G CA 1.221 46.419 45.100 0.164 0.000 0.784 78 G HN 0.751 nan 8.290 nan 0.000 0.543 79 L N 0.772 122.017 121.223 0.037 0.000 2.376 79 L HA -0.031 4.309 4.340 0.000 0.000 0.219 79 L C 2.944 179.810 176.870 -0.006 0.000 1.133 79 L CA 0.805 55.660 54.840 0.025 0.000 0.816 79 L CB -0.618 41.448 42.059 0.012 0.000 0.933 79 L HN 0.120 nan 8.230 nan 0.000 0.449 80 T N -1.284 113.196 114.554 -0.124 0.000 2.699 80 T HA -0.213 4.137 4.350 0.000 0.000 0.268 80 T C 1.562 176.162 174.700 -0.167 0.000 1.036 80 T CA 1.531 63.496 62.100 -0.225 0.000 1.147 80 T CB -0.293 68.330 68.868 -0.408 0.000 0.862 80 T HN 0.467 nan 8.240 nan 0.000 0.446 81 H N -0.007 119.186 119.070 0.204 0.000 2.575 81 H HA 0.233 4.789 4.556 0.000 0.000 0.267 81 H C 2.326 177.899 175.328 0.408 0.000 0.966 81 H CA 1.412 57.611 56.048 0.251 0.000 1.165 81 H CB 0.007 29.911 29.762 0.236 0.000 1.433 81 H HN 0.561 nan 8.280 nan 0.000 0.544 82 T N -2.938 111.845 114.554 0.380 0.000 2.987 82 T HA 0.089 4.439 4.350 0.000 0.000 0.248 82 T C 1.095 175.845 174.700 0.084 0.000 0.997 82 T CA -0.150 62.112 62.100 0.270 0.000 1.013 82 T CB 0.053 69.010 68.868 0.148 0.000 1.077 82 T HN 0.042 nan 8.240 nan 0.000 0.483 83 S N 1.113 116.830 115.700 0.028 0.000 2.410 83 S HA 0.470 4.940 4.470 0.000 0.000 0.304 83 S C 1.022 175.477 174.600 -0.242 0.000 1.095 83 S CA -0.658 57.484 58.200 -0.097 0.000 1.089 83 S CB 0.840 64.015 63.200 -0.041 0.000 0.968 83 S HN 0.230 nan 8.310 nan 0.000 0.480 84 V N 5.752 125.445 119.914 -0.369 0.000 2.591 84 V HA -0.036 4.084 4.120 0.000 0.000 0.249 84 V C 2.591 178.590 176.094 -0.158 0.000 1.053 84 V CA 1.876 63.954 62.300 -0.371 0.000 1.068 84 V CB -1.021 30.578 31.823 -0.373 0.000 0.689 84 V HN 0.927 nan 8.190 nan 0.000 0.462 85 A N -0.012 122.739 122.820 -0.114 0.000 1.908 85 A HA -0.219 4.101 4.320 0.000 0.000 0.218 85 A C 2.153 179.710 177.584 -0.045 0.000 1.181 85 A CA 2.094 54.097 52.037 -0.057 0.000 0.627 85 A CB -0.555 18.418 19.000 -0.044 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.445 86 L N -0.201 120.989 121.223 -0.055 0.000 2.093 86 L HA -0.099 4.241 4.340 0.000 0.000 0.208 86 L C 2.524 179.377 176.870 -0.029 0.000 1.085 86 L CA 2.189 57.002 54.840 -0.045 0.000 0.755 86 L CB -0.507 41.531 42.059 -0.034 0.000 0.904 86 L HN 0.511 nan 8.230 nan 0.000 0.435 87 R N -0.599 119.887 120.500 -0.023 0.000 2.073 87 R HA -0.179 4.161 4.340 0.000 0.000 0.234 87 R C 1.801 178.106 176.300 0.009 0.000 1.134 87 R CA 1.966 58.071 56.100 0.008 0.000 0.952 87 R CB -0.407 29.911 30.300 0.031 0.000 0.850 87 R HN 0.372 nan 8.270 nan 0.000 0.433 88 D N 0.442 120.841 120.400 -0.002 0.000 2.117 88 D HA -0.122 4.518 4.640 0.000 0.000 0.197 88 D C 1.777 178.096 176.300 0.032 0.000 0.987 88 D CA 1.511 55.520 54.000 0.016 0.000 0.829 88 D CB -0.264 40.544 40.800 0.012 0.000 0.961 88 D HN 0.421 nan 8.370 nan 0.000 0.460 89 A N 0.445 123.276 122.820 0.018 0.000 1.902 89 A HA -0.185 4.135 4.320 0.000 0.000 0.217 89 A C 2.494 180.078 177.584 0.001 0.000 1.181 89 A CA 1.321 53.362 52.037 0.006 0.000 0.623 89 A CB -0.908 18.007 19.000 -0.141 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 C N -0.791 118.505 119.300 -0.008 0.000 2.432 90 C HA 0.150 4.610 4.460 0.000 0.000 0.282 90 C C 3.132 178.135 174.990 0.022 0.000 1.388 90 C CA 0.415 59.436 59.018 0.005 0.000 1.777 90 C CB -1.426 26.316 27.740 0.003 0.000 1.882 90 C HN 0.688 nan 8.230 nan 0.000 0.520 91 A N 0.395 123.232 122.820 0.028 0.000 2.067 91 A HA -0.146 4.174 4.320 0.000 0.000 0.219 91 A C 2.052 179.659 177.584 0.039 0.000 1.158 91 A CA 1.165 53.222 52.037 0.034 0.000 0.661 91 A CB -0.446 18.575 19.000 0.035 0.000 0.801 91 A HN 0.700 nan 8.150 nan 0.000 0.452 92 E N -0.373 119.856 120.200 0.047 0.000 2.274 92 E HA 0.013 4.363 4.350 0.000 0.000 0.194 92 E C -0.222 176.408 176.600 0.050 0.000 0.996 92 E CA -0.148 56.285 56.400 0.055 0.000 0.840 92 E CB -0.168 29.582 29.700 0.083 0.000 0.772 92 E HN 0.594 nan 8.360 nan 0.000 0.491 93 L N 1.550 122.799 121.223 0.044 0.000 2.499 93 L HA -0.041 4.299 4.340 0.000 0.000 0.273 93 L C 1.534 178.428 176.870 0.040 0.000 1.195 93 L CA -0.188 54.677 54.840 0.042 0.000 0.882 93 L CB 0.772 42.853 42.059 0.037 0.000 1.133 93 L HN 0.078 nan 8.230 nan 0.000 0.483 94 S N 1.300 117.024 115.700 0.040 0.000 2.475 94 S HA 0.197 4.667 4.470 0.000 0.000 0.224 94 S C 0.849 175.474 174.600 0.042 0.000 1.042 94 S CA 0.080 58.303 58.200 0.038 0.000 0.935 94 S CB 0.236 63.457 63.200 0.035 0.000 0.801 94 S HN 0.644 nan 8.310 nan 0.000 0.509 95 A N 3.087 125.933 122.820 0.044 0.000 2.351 95 A HA 0.642 4.962 4.320 0.000 0.000 0.257 95 A C -2.526 175.093 177.584 0.059 0.000 1.087 95 A CA -1.515 50.552 52.037 0.050 0.000 0.798 95 A CB -0.609 18.419 19.000 0.046 0.000 1.033 95 A HN 0.280 nan 8.150 nan 0.000 0.488 96 P HA 0.256 nan 4.420 nan 0.000 0.267 96 P C -0.891 176.451 177.300 0.069 0.000 1.200 96 P CA 0.090 63.247 63.100 0.096 0.000 0.772 96 P CB 0.333 32.140 31.700 0.178 0.000 0.855 97 L N 4.019 125.266 121.223 0.040 0.000 2.349 97 L HA 0.491 4.831 4.340 0.000 0.000 0.278 97 L C -1.322 175.534 176.870 -0.023 0.000 0.996 97 L CA -0.324 54.524 54.840 0.014 0.000 0.825 97 L CB 0.918 42.983 42.059 0.009 0.000 1.243 97 L HN 0.127 nan 8.230 nan 0.000 0.412 98 I N 4.011 124.562 120.570 -0.032 0.000 2.362 98 I HA 0.399 4.569 4.170 0.000 0.000 0.289 98 I C 0.061 176.127 176.117 -0.085 0.000 0.994 98 I CA -0.365 60.886 61.300 -0.082 0.000 1.158 98 I CB 1.405 39.352 38.000 -0.089 0.000 1.315 98 I HN 0.725 nan 8.210 nan 0.000 0.451 99 E N 5.579 125.717 120.200 -0.103 0.000 2.227 99 E HA 0.519 4.869 4.350 0.000 0.000 0.282 99 E C -1.464 175.019 176.600 -0.194 0.000 1.015 99 E CA -0.411 55.908 56.400 -0.135 0.000 0.823 99 E CB 1.525 31.174 29.700 -0.085 0.000 1.081 99 E HN 0.400 nan 8.360 nan 0.000 0.396 100 V N 5.458 125.179 119.914 -0.321 0.000 2.588 100 V HA 0.317 4.437 4.120 0.000 0.000 0.304 100 V C -0.697 175.070 176.094 -0.546 0.000 1.042 100 V CA -0.802 61.262 62.300 -0.394 0.000 0.877 100 V CB 1.784 33.275 31.823 -0.554 0.000 0.996 100 V HN 0.700 nan 8.190 nan 0.000 0.425 101 H N 4.487 123.455 119.070 -0.170 0.000 2.589 101 H HA 0.490 5.046 4.556 0.000 0.000 0.351 101 H C 0.644 175.906 175.328 -0.111 0.000 1.074 101 H CA -0.491 55.494 56.048 -0.106 0.000 1.203 101 H CB 2.647 32.375 29.762 -0.056 0.000 1.558 101 H HN 0.499 nan 8.280 nan 0.000 0.522 102 I N 1.195 121.787 120.570 0.037 0.000 2.202 102 I HA -0.177 3.993 4.170 0.000 0.000 0.242 102 I C 1.367 177.510 176.117 0.045 0.000 1.091 102 I CA 0.920 62.238 61.300 0.029 0.000 1.368 102 I CB 0.062 38.114 38.000 0.087 0.000 1.058 102 I HN 0.399 nan 8.210 nan 0.000 0.410 103 S N 0.753 116.490 115.700 0.061 0.000 2.672 103 S HA 0.188 4.658 4.470 0.000 0.000 0.276 103 S C 0.086 174.696 174.600 0.017 0.000 1.207 103 S CA -0.760 57.459 58.200 0.032 0.000 1.002 103 S CB 1.215 64.428 63.200 0.023 0.000 0.998 103 S HN 0.179 nan 8.310 nan 0.000 0.542 104 N N 1.271 119.971 118.700 -0.000 0.000 2.415 104 N HA 0.093 4.833 4.740 0.000 0.000 0.250 104 N C 1.194 176.662 175.510 -0.070 0.000 1.127 104 N CA -0.304 52.744 53.050 -0.004 0.000 0.945 104 N CB 0.608 39.104 38.487 0.016 0.000 1.196 104 N HN 0.648 nan 8.380 nan 0.000 0.499 105 V N 1.701 121.511 119.914 -0.173 0.000 2.759 105 V HA -0.109 4.011 4.120 0.000 0.000 0.256 105 V C 1.411 177.264 176.094 -0.401 0.000 1.080 105 V CA 1.277 63.369 62.300 -0.346 0.000 1.101 105 V CB -0.754 30.744 31.823 -0.542 0.000 0.698 105 V HN 0.633 nan 8.190 nan 0.000 0.477 106 H N 0.744 119.738 119.070 -0.127 0.000 2.548 106 H HA 0.444 5.000 4.556 0.000 0.000 0.265 106 H C 1.976 177.244 175.328 -0.100 0.000 0.969 106 H CA 0.996 56.977 56.048 -0.112 0.000 1.155 106 H CB 0.407 30.119 29.762 -0.084 0.000 1.394 106 H HN 0.608 nan 8.280 nan 0.000 0.570 107 A N 0.785 123.596 122.820 -0.015 0.000 2.423 107 A HA 0.205 4.525 4.320 0.000 0.000 0.246 107 A C 1.263 178.801 177.584 -0.075 0.000 1.278 107 A CA -0.262 51.756 52.037 -0.032 0.000 0.903 107 A CB 0.254 19.244 19.000 -0.017 0.000 0.997 107 A HN 0.166 nan 8.150 nan 0.000 0.510 108 R N -0.428 119.993 120.500 -0.133 0.000 3.322 108 R HA 0.464 4.804 4.340 0.000 0.000 0.189 108 R C -0.714 175.438 176.300 -0.245 0.000 1.510 108 R CA -0.905 55.090 56.100 -0.176 0.000 0.827 108 R CB -0.027 30.152 30.300 -0.201 0.000 1.856 108 R HN 0.213 nan 8.270 nan 0.000 0.497 109 E N 1.706 121.673 120.200 -0.388 0.000 2.418 109 E HA -0.050 4.300 4.350 0.000 0.000 0.261 109 E C 0.665 176.937 176.600 -0.546 0.000 1.070 109 E CA 0.116 56.202 56.400 -0.523 0.000 0.931 109 E CB 0.484 29.613 29.700 -0.950 0.000 0.954 109 E HN 0.333 nan 8.360 nan 0.000 0.439 110 E N 1.423 121.418 120.200 -0.341 0.000 2.118 110 E HA -0.177 4.173 4.350 0.000 0.000 0.195 110 E C 1.703 178.183 176.600 -0.199 0.000 0.992 110 E CA 1.061 57.343 56.400 -0.197 0.000 0.804 110 E CB -0.156 29.506 29.700 -0.062 0.000 0.741 110 E HN 0.635 nan 8.360 nan 0.000 0.458 111 F N -0.051 119.819 119.950 -0.134 0.000 2.546 111 F HA 0.065 4.592 4.527 0.000 0.000 0.298 111 F C 1.797 177.387 175.800 -0.349 0.000 1.120 111 F CA 0.436 58.338 58.000 -0.164 0.000 1.456 111 F CB -0.427 38.501 39.000 -0.121 0.000 1.088 111 F HN -0.187 nan 8.300 nan 0.000 0.572 112 R N 0.567 120.631 120.500 -0.727 0.000 2.297 112 R HA 0.170 4.510 4.340 0.000 0.000 0.197 112 R C 1.498 177.500 176.300 -0.496 0.000 0.943 112 R CA 0.163 55.738 56.100 -0.874 0.000 1.038 112 R CB -0.180 29.669 30.300 -0.753 0.000 0.957 112 R HN 0.346 nan 8.270 nan 0.000 0.484 113 R N -0.230 120.076 120.500 -0.323 0.000 2.317 113 R HA 0.035 4.375 4.340 0.000 0.000 0.208 113 R C 0.011 176.303 176.300 -0.012 0.000 0.914 113 R CA 0.159 56.126 56.100 -0.221 0.000 1.060 113 R CB 0.045 30.307 30.300 -0.063 0.000 1.015 113 R HN 0.163 nan 8.270 nan 0.000 0.498 114 H N -0.224 118.806 119.070 -0.067 0.000 2.469 114 H HA 0.358 4.914 4.556 0.000 0.000 0.342 114 H C -1.225 174.143 175.328 0.067 0.000 1.115 114 H CA -0.551 55.480 56.048 -0.028 0.000 1.204 114 H CB 1.684 31.396 29.762 -0.083 0.000 1.492 114 H HN -0.160 nan 8.280 nan 0.000 0.499 115 S N 4.226 119.522 115.700 -0.673 0.000 2.594 115 S HA 0.185 4.655 4.470 0.000 0.000 0.296 115 S C -0.213 174.018 174.600 -0.614 0.000 1.124 115 S CA -0.619 57.315 58.200 -0.443 0.000 1.011 115 S CB 0.372 63.492 63.200 -0.133 0.000 1.016 115 S HN 0.683 nan 8.310 nan 0.000 0.485 116 Y N 3.692 123.812 120.300 -0.301 0.000 2.439 116 Y HA 0.148 4.698 4.550 0.000 0.000 0.292 116 Y C 1.707 177.565 175.900 -0.070 0.000 1.130 116 Y CA 0.961 58.993 58.100 -0.114 0.000 1.254 116 Y CB -0.038 38.429 38.460 0.012 0.000 1.000 116 Y HN 0.609 nan 8.280 nan 0.000 0.554 117 L N -2.011 119.248 121.223 0.059 0.000 2.209 117 L HA -0.105 4.235 4.340 0.000 0.000 0.207 117 L C 2.323 179.198 176.870 0.008 0.000 1.094 117 L CA 0.626 55.486 54.840 0.033 0.000 0.790 117 L CB -0.489 41.576 42.059 0.010 0.000 0.932 117 L HN -0.005 nan 8.230 nan 0.000 0.447 118 S N 0.469 116.160 115.700 -0.015 0.000 2.359 118 S HA -0.103 4.367 4.470 0.000 0.000 0.224 118 S C -0.403 174.192 174.600 -0.008 0.000 1.035 118 S CA 1.572 59.763 58.200 -0.014 0.000 1.018 118 S CB -1.075 62.114 63.200 -0.020 0.000 0.876 118 S HN 0.306 nan 8.310 nan 0.000 0.448 119 P HA -0.008 nan 4.420 nan 0.000 0.218 119 P C 1.250 178.562 177.300 0.019 0.000 1.149 119 P CA 0.793 63.901 63.100 0.013 0.000 0.817 119 P CB -0.248 31.471 31.700 0.031 0.000 0.785 120 I N -4.687 115.898 120.570 0.025 0.000 3.793 120 I HA 0.311 4.481 4.170 0.000 0.000 0.315 120 I C 0.907 177.033 176.117 0.014 0.000 1.275 120 I CA -0.613 60.702 61.300 0.025 0.000 1.214 120 I CB -1.065 36.957 38.000 0.036 0.000 1.018 120 I HN -0.243 nan 8.210 nan 0.000 0.439 121 A N 1.072 123.893 122.820 0.002 0.000 2.271 121 A HA 0.577 4.897 4.320 0.000 0.000 0.288 121 A C 1.444 179.016 177.584 -0.021 0.000 1.094 121 A CA 0.239 52.269 52.037 -0.012 0.000 0.828 121 A CB 0.182 19.166 19.000 -0.026 0.000 1.091 121 A HN 0.438 nan 8.150 nan 0.000 0.493 122 T N -1.202 113.331 114.554 -0.033 0.000 2.939 122 T HA 0.409 4.759 4.350 0.000 0.000 0.254 122 T C 0.855 175.491 174.700 -0.107 0.000 1.041 122 T CA 0.714 62.786 62.100 -0.047 0.000 1.142 122 T CB -0.197 68.659 68.868 -0.020 0.000 0.874 122 T HN 1.345 nan 8.240 nan 0.000 0.452 123 G N 0.121 108.831 108.800 -0.150 0.000 2.660 123 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 123 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 123 G C -1.933 172.881 174.900 -0.143 0.000 1.369 123 G CA -0.696 44.285 45.100 -0.197 0.000 0.912 123 G HN 0.266 nan 8.290 nan 0.000 0.479 124 V N 1.300 121.144 119.914 -0.115 0.000 2.569 124 V HA 0.480 4.600 4.120 0.000 0.000 0.301 124 V C -0.515 175.542 176.094 -0.062 0.000 1.044 124 V CA -0.517 61.744 62.300 -0.064 0.000 0.874 124 V CB 1.531 33.354 31.823 -0.001 0.000 1.002 124 V HN 0.662 nan 8.190 nan 0.000 0.424 125 I N 4.752 125.281 120.570 -0.069 0.000 2.378 125 I HA 0.641 4.811 4.170 0.000 0.000 0.291 125 I C -0.775 175.332 176.117 -0.016 0.000 0.992 125 I CA -0.787 60.476 61.300 -0.062 0.000 1.154 125 I CB 2.012 39.948 38.000 -0.106 0.000 1.315 125 I HN 0.292 nan 8.210 nan 0.000 0.448 126 V N 4.738 124.663 119.914 0.019 0.000 2.686 126 V HA 0.600 4.720 4.120 0.000 0.000 0.306 126 V C 0.649 176.764 176.094 0.035 0.000 1.065 126 V CA -0.111 62.229 62.300 0.066 0.000 0.894 126 V CB 1.612 33.502 31.823 0.113 0.000 1.004 126 V HN 1.014 nan 8.190 nan 0.000 0.424 127 G N 4.212 113.031 108.800 0.031 0.000 2.143 127 G HA2 -0.209 3.751 3.960 0.000 0.000 0.249 127 G HA3 -0.209 3.751 3.960 0.000 0.000 0.249 127 G C 0.250 175.155 174.900 0.008 0.000 0.981 127 G CA 0.395 45.507 45.100 0.020 0.000 0.665 127 G HN 0.688 nan 8.290 nan 0.000 0.528 128 L N 0.648 121.868 121.223 -0.005 0.000 2.848 128 L HA 0.486 4.826 4.340 0.000 0.000 0.240 128 L C 1.752 178.623 176.870 0.002 0.000 1.232 128 L CA 0.152 54.989 54.840 -0.005 0.000 1.031 128 L CB -0.406 41.645 42.059 -0.014 0.000 1.338 128 L HN 0.880 nan 8.230 nan 0.000 0.509 129 G N 1.712 110.518 108.800 0.010 0.000 2.601 129 G HA2 -0.359 3.601 3.960 0.000 0.000 0.252 129 G HA3 -0.359 3.601 3.960 0.000 0.000 0.252 129 G C 0.681 175.610 174.900 0.049 0.000 1.294 129 G CA 0.233 45.353 45.100 0.033 0.000 0.912 129 G HN 0.414 nan 8.290 nan 0.000 0.574 130 I N -1.959 118.675 120.570 0.106 0.000 2.830 130 I HA 0.062 4.232 4.170 0.000 0.000 0.263 130 I C 2.234 178.474 176.117 0.206 0.000 1.230 130 I CA 2.048 63.484 61.300 0.227 0.000 1.480 130 I CB -0.282 37.821 38.000 0.172 0.000 1.095 130 I HN 0.551 nan 8.210 nan 0.000 0.455 131 Q N 1.785 121.641 119.800 0.093 0.000 2.437 131 Q HA -0.067 4.274 4.340 0.000 0.000 0.210 131 Q C 2.182 178.204 176.000 0.037 0.000 0.972 131 Q CA 1.043 56.885 55.803 0.066 0.000 0.903 131 Q CB -0.082 28.679 28.738 0.038 0.000 0.967 131 Q HN 0.733 nan 8.270 nan 0.000 0.486 132 G N -0.462 108.325 108.800 -0.021 0.000 2.432 132 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 132 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 132 G C 0.842 175.660 174.900 -0.136 0.000 1.135 132 G CA 0.519 45.550 45.100 -0.115 0.000 0.767 132 G HN 0.390 nan 8.290 nan 0.000 0.550 133 Y N 0.470 120.761 120.300 -0.016 0.000 2.163 133 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 133 Y C 2.789 178.683 175.900 -0.011 0.000 1.136 133 Y CA 0.777 58.864 58.100 -0.021 0.000 1.147 133 Y CB -0.171 38.269 38.460 -0.034 0.000 0.987 133 Y HN 0.053 nan 8.280 nan 0.000 0.509 134 L N -0.613 120.704 121.223 0.157 0.000 2.093 134 L HA -0.192 4.149 4.340 0.000 0.000 0.208 134 L C 2.070 178.982 176.870 0.070 0.000 1.085 134 L CA 1.043 55.937 54.840 0.091 0.000 0.755 134 L CB -0.664 41.435 42.059 0.066 0.000 0.904 134 L HN 0.300 nan 8.230 nan 0.000 0.435 135 L N -0.154 121.102 121.223 0.055 0.000 2.217 135 L HA -0.105 4.235 4.340 0.000 0.000 0.211 135 L C 2.842 179.750 176.870 0.064 0.000 1.107 135 L CA 0.826 55.695 54.840 0.049 0.000 0.783 135 L CB -0.611 41.461 42.059 0.021 0.000 0.919 135 L HN 0.217 nan 8.230 nan 0.000 0.442 136 A N 0.036 122.884 122.820 0.047 0.000 1.929 136 A HA -0.093 4.227 4.320 0.000 0.000 0.216 136 A C 2.245 179.901 177.584 0.120 0.000 1.176 136 A CA 1.014 53.084 52.037 0.055 0.000 0.628 136 A CB -0.467 18.538 19.000 0.008 0.000 0.816 136 A HN 0.322 nan 8.150 nan 0.000 0.444 137 L N -1.075 120.210 121.223 0.103 0.000 2.046 137 L HA -0.170 4.170 4.340 0.000 0.000 0.208 137 L C 2.787 179.715 176.870 0.098 0.000 1.077 137 L CA 1.736 56.631 54.840 0.092 0.000 0.747 137 L CB -0.396 41.703 42.059 0.066 0.000 0.896 137 L HN 0.460 nan 8.230 nan 0.000 0.432 138 R N -0.708 119.852 120.500 0.100 0.000 2.081 138 R HA -0.256 4.084 4.340 0.000 0.000 0.235 138 R C 2.468 178.845 176.300 0.127 0.000 1.131 138 R CA 1.774 57.929 56.100 0.092 0.000 0.960 138 R CB -0.494 29.855 30.300 0.082 0.000 0.856 138 R HN 0.296 nan 8.270 nan 0.000 0.436 139 Y N 0.984 121.316 120.300 0.054 0.000 2.165 139 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 139 Y C 1.721 177.699 175.900 0.130 0.000 1.155 139 Y CA 1.823 59.977 58.100 0.090 0.000 1.164 139 Y CB -0.168 38.306 38.460 0.023 0.000 0.978 139 Y HN 0.060 nan 8.280 nan 0.000 0.513 140 L N -0.177 121.147 121.223 0.169 0.000 2.275 140 L HA -0.113 4.227 4.340 0.000 0.000 0.215 140 L C 2.601 179.468 176.870 -0.005 0.000 1.119 140 L CA 0.775 55.663 54.840 0.080 0.000 0.790 140 L CB -0.709 41.432 42.059 0.137 0.000 0.919 140 L HN 0.353 nan 8.230 nan 0.000 0.443 141 A N -0.368 122.450 122.820 -0.003 0.000 2.119 141 A HA -0.111 4.209 4.320 0.000 0.000 0.217 141 A C 1.832 179.369 177.584 -0.078 0.000 1.153 141 A CA 1.173 53.193 52.037 -0.027 0.000 0.692 141 A CB -0.132 18.864 19.000 -0.007 0.000 0.799 141 A HN 0.463 nan 8.150 nan 0.000 0.458 142 E N -2.090 118.031 120.200 -0.132 0.000 2.601 142 E HA 0.213 4.563 4.350 0.000 0.000 0.219 142 E C -0.605 175.682 176.600 -0.523 0.000 0.964 142 E CA -0.091 56.158 56.400 -0.251 0.000 1.050 142 E CB 0.482 30.062 29.700 -0.200 0.000 1.068 142 E HN 0.755 nan 8.360 nan 0.000 0.496 143 H N 0.000 118.861 119.070 -0.349 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.838 56.048 -0.349 0.000 1.023 143 H CB 0.000 29.319 29.762 -0.739 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496