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 1o95_1_F DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 K N 1.020 121.409 120.400 -0.018 0.000 2.259 2 K HA 0.740 5.060 4.320 -0.000 0.000 0.249 2 K C -1.224 175.356 176.600 -0.033 0.000 0.942 2 K CA -0.464 55.813 56.287 -0.017 0.000 0.816 2 K CB 1.432 33.935 32.500 0.006 0.000 1.155 2 K HN 0.450 nan 8.250 nan 0.000 0.428 3 I N 3.458 124.003 120.570 -0.041 0.000 2.465 3 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 3 I C -1.128 174.945 176.117 -0.073 0.000 1.014 3 I CA -1.201 60.068 61.300 -0.053 0.000 1.093 3 I CB 1.594 39.568 38.000 -0.042 0.000 1.267 3 I HN 0.328 nan 8.210 nan 0.000 0.431 4 L N 8.099 129.273 121.223 -0.082 0.000 2.309 4 L HA 0.712 5.052 4.340 -0.000 0.000 0.282 4 L C -0.789 176.044 176.870 -0.062 0.000 1.036 4 L CA -0.180 54.603 54.840 -0.095 0.000 0.806 4 L CB 1.681 43.681 42.059 -0.097 0.000 1.220 4 L HN 0.350 nan 8.230 nan 0.000 0.429 5 V N 5.287 125.170 119.914 -0.051 0.000 2.914 5 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 5 V C -0.671 175.428 176.094 0.009 0.000 1.084 5 V CA -0.667 61.620 62.300 -0.022 0.000 0.963 5 V CB 2.182 33.990 31.823 -0.025 0.000 1.025 5 V HN 0.531 nan 8.190 nan 0.000 0.432 6 I N 2.810 123.412 120.570 0.053 0.000 2.410 6 I HA 0.609 4.779 4.170 -0.000 0.000 0.286 6 I C 0.475 176.661 176.117 0.115 0.000 1.009 6 I CA -0.437 60.930 61.300 0.111 0.000 1.111 6 I CB 1.299 39.431 38.000 0.220 0.000 1.262 6 I HN 0.751 nan 8.210 nan 0.000 0.443 7 A N 6.087 128.965 122.820 0.098 0.000 2.304 7 A HA 0.572 4.892 4.320 -0.000 0.000 0.271 7 A C 0.036 177.668 177.584 0.080 0.000 1.091 7 A CA -0.330 51.748 52.037 0.069 0.000 0.812 7 A CB 0.916 19.937 19.000 0.035 0.000 1.056 7 A HN 0.776 nan 8.150 nan 0.000 0.489 8 E N 0.316 120.522 120.200 0.011 0.000 2.272 8 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 8 E C -1.433 175.092 176.600 -0.125 0.000 0.877 8 E CA -0.609 55.747 56.400 -0.074 0.000 0.755 8 E CB 1.296 30.932 29.700 -0.106 0.000 1.192 8 E HN 0.953 nan 8.360 nan 0.000 0.422 9 H N 1.946 120.909 119.070 -0.178 0.000 2.949 9 H HA 0.750 5.306 4.556 -0.000 0.000 0.356 9 H C -0.997 174.313 175.328 -0.031 0.000 1.212 9 H CA -1.094 54.834 56.048 -0.199 0.000 1.136 9 H CB 1.599 30.952 29.762 -0.682 0.000 1.869 9 H HN 0.535 nan 8.280 nan 0.000 0.556 10 R N 0.413 121.012 120.500 0.164 0.000 2.634 10 R HA 0.344 4.684 4.340 -0.000 0.000 0.263 10 R C -0.956 175.403 176.300 0.099 0.000 1.060 10 R CA -0.924 55.252 56.100 0.127 0.000 0.898 10 R CB 1.181 31.510 30.300 0.048 0.000 1.253 10 R HN 0.934 nan 8.270 nan 0.000 0.461 11 R N 3.723 124.214 120.500 -0.014 0.000 2.965 11 R HA -0.312 4.028 4.340 -0.000 0.000 0.245 11 R C -0.406 175.935 176.300 0.068 0.000 0.861 11 R CA 0.842 56.897 56.100 -0.076 0.000 0.614 11 R CB -1.570 28.569 30.300 -0.269 0.000 1.229 11 R HN 0.921 nan 8.270 nan 0.000 0.503 12 N N -0.840 117.971 118.700 0.186 0.000 2.815 12 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 12 N C -0.857 174.810 175.510 0.261 0.000 1.030 12 N CA 2.091 55.243 53.050 0.170 0.000 0.881 12 N CB -0.315 38.186 38.487 0.023 0.000 1.134 12 N HN 0.587 nan 8.380 nan 0.000 0.582 13 D N 0.511 121.130 120.400 0.365 0.000 2.646 13 D HA 0.303 4.943 4.640 -0.000 0.000 0.245 13 D C 0.219 176.793 176.300 0.458 0.000 1.099 13 D CA -0.575 53.636 54.000 0.352 0.000 0.849 13 D CB 1.927 42.822 40.800 0.158 0.000 1.448 13 D HN -0.007 nan 8.370 nan 0.000 0.489 14 L N 1.989 123.524 121.223 0.519 0.000 2.456 14 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 14 L C 0.257 177.212 176.870 0.142 0.000 1.189 14 L CA 0.155 55.146 54.840 0.251 0.000 0.846 14 L CB 0.292 42.505 42.059 0.257 0.000 1.111 14 L HN 0.196 nan 8.230 nan 0.000 0.475 15 R N 5.899 126.444 120.500 0.075 0.000 2.265 15 R HA 0.247 4.587 4.340 -0.000 0.000 0.314 15 R C -1.725 174.603 176.300 0.047 0.000 1.053 15 R CA -1.596 54.532 56.100 0.047 0.000 0.931 15 R CB 0.214 30.521 30.300 0.012 0.000 1.024 15 R HN 0.508 nan 8.270 nan 0.000 0.457 16 P HA -0.211 nan 4.420 nan 0.000 0.219 16 P C 1.311 178.640 177.300 0.048 0.000 1.144 16 P CA 0.777 63.906 63.100 0.048 0.000 0.806 16 P CB 0.181 31.907 31.700 0.042 0.000 0.771 17 V N -0.805 119.134 119.914 0.042 0.000 2.913 17 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 17 V C 1.983 178.103 176.094 0.043 0.000 1.098 17 V CA 2.059 64.387 62.300 0.046 0.000 1.121 17 V CB -1.012 30.833 31.823 0.037 0.000 0.714 17 V HN 0.106 nan 8.190 nan 0.000 0.487 18 S N 0.132 115.855 115.700 0.039 0.000 2.414 18 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 18 S C 1.655 176.277 174.600 0.038 0.000 1.022 18 S CA 1.365 59.587 58.200 0.036 0.000 0.958 18 S CB -0.138 63.085 63.200 0.038 0.000 0.797 18 S HN 0.606 nan 8.310 nan 0.000 0.493 19 L N 1.177 122.428 121.223 0.047 0.000 2.240 19 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 19 L C 2.358 179.258 176.870 0.051 0.000 1.106 19 L CA 0.766 55.634 54.840 0.047 0.000 0.793 19 L CB -0.552 41.537 42.059 0.051 0.000 0.927 19 L HN 0.266 nan 8.230 nan 0.000 0.446 20 E N 0.847 121.084 120.200 0.063 0.000 2.023 20 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 20 E C 2.312 178.950 176.600 0.063 0.000 1.003 20 E CA 1.322 57.781 56.400 0.098 0.000 0.809 20 E CB -0.236 29.536 29.700 0.120 0.000 0.755 20 E HN 0.429 nan 8.360 nan 0.000 0.449 21 L N 0.645 121.875 121.223 0.011 0.000 2.042 21 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 21 L C 2.580 179.414 176.870 -0.060 0.000 1.076 21 L CA 1.049 55.850 54.840 -0.064 0.000 0.749 21 L CB -0.666 41.367 42.059 -0.043 0.000 0.893 21 L HN 0.179 nan 8.230 nan 0.000 0.432 22 I N 0.269 120.830 120.570 -0.014 0.000 2.163 22 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 22 I C 2.738 178.853 176.117 -0.004 0.000 1.085 22 I CA 1.484 62.779 61.300 -0.009 0.000 1.347 22 I CB -1.013 36.995 38.000 0.012 0.000 1.044 22 I HN 0.267 nan 8.210 nan 0.000 0.408 23 G N 0.736 109.551 108.800 0.024 0.000 2.631 23 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 23 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 23 G C 1.822 176.745 174.900 0.038 0.000 1.214 23 G CA 1.331 46.468 45.100 0.060 0.000 0.785 23 G HN 0.527 nan 8.290 nan 0.000 0.596 24 A N 0.916 123.711 122.820 -0.041 0.000 1.902 24 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 24 A C 2.875 180.354 177.584 -0.175 0.000 1.181 24 A CA 2.629 54.522 52.037 -0.240 0.000 0.623 24 A CB -0.922 17.581 19.000 -0.829 0.000 0.818 24 A HN 1.049 nan 8.150 nan 0.000 0.443 25 A N 0.189 122.927 122.820 -0.136 0.000 1.883 25 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 25 A C 1.922 179.489 177.584 -0.029 0.000 1.186 25 A CA 2.102 54.088 52.037 -0.085 0.000 0.624 25 A CB -0.886 18.073 19.000 -0.067 0.000 0.822 25 A HN 0.632 nan 8.150 nan 0.000 0.444 26 N N -0.249 118.444 118.700 -0.012 0.000 2.006 26 N HA -0.077 4.663 4.740 -0.000 0.000 0.196 26 N C 1.906 177.435 175.510 0.031 0.000 1.057 26 N CA 1.902 54.959 53.050 0.012 0.000 0.853 26 N CB -0.688 37.811 38.487 0.020 0.000 1.051 26 N HN 0.441 nan 8.380 nan 0.000 0.423 27 G N 0.838 109.668 108.800 0.050 0.000 2.728 27 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.224 27 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.224 27 G C 1.368 176.317 174.900 0.083 0.000 1.123 27 G CA 1.502 46.651 45.100 0.082 0.000 0.755 27 G HN 0.293 nan 8.290 nan 0.000 0.622 28 L N 0.675 121.934 121.223 0.061 0.000 2.341 28 L HA 0.305 4.645 4.340 -0.000 0.000 0.214 28 L C 1.203 178.172 176.870 0.164 0.000 1.115 28 L CA 0.429 55.332 54.840 0.105 0.000 0.820 28 L CB -0.173 41.907 42.059 0.035 0.000 0.944 28 L HN 0.267 nan 8.230 nan 0.000 0.452 29 K N -0.245 120.202 120.400 0.079 0.000 2.448 29 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 29 K C 0.647 177.235 176.600 -0.019 0.000 1.009 29 K CA 0.267 56.572 56.287 0.029 0.000 0.995 29 K CB 0.366 32.869 32.500 0.005 0.000 0.917 29 K HN -0.032 nan 8.250 nan 0.000 0.481 30 K N 0.555 120.884 120.400 -0.118 0.000 2.314 30 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 30 K C 0.195 176.734 176.600 -0.102 0.000 1.045 30 K CA 0.544 56.726 56.287 -0.175 0.000 0.988 30 K CB 0.295 32.570 32.500 -0.375 0.000 0.783 30 K HN 0.842 nan 8.250 nan 0.000 0.484 31 S N -2.544 113.110 115.700 -0.076 0.000 2.697 31 S HA 0.415 4.885 4.470 -0.000 0.000 0.289 31 S C 0.782 175.366 174.600 -0.028 0.000 1.149 31 S CA -0.708 57.465 58.200 -0.045 0.000 0.850 31 S CB 1.545 64.719 63.200 -0.043 0.000 1.151 31 S HN 0.046 nan 8.310 nan 0.000 0.491 32 G N -0.749 108.041 108.800 -0.017 0.000 2.920 32 G HA2 0.308 4.268 3.960 -0.000 0.000 0.208 32 G HA3 0.308 4.268 3.960 -0.000 0.000 0.208 32 G C 1.054 175.948 174.900 -0.010 0.000 1.159 32 G CA 0.754 45.849 45.100 -0.010 0.000 0.784 32 G HN 1.011 nan 8.290 nan 0.000 0.535 33 E N 1.312 121.502 120.200 -0.016 0.000 2.072 33 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 33 E C 0.983 177.573 176.600 -0.016 0.000 0.982 33 E CA 0.741 57.132 56.400 -0.015 0.000 0.803 33 E CB -0.587 29.102 29.700 -0.019 0.000 0.755 33 E HN 0.404 nan 8.360 nan 0.000 0.453 34 D N 0.992 121.377 120.400 -0.025 0.000 2.525 34 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 34 D C 0.014 176.305 176.300 -0.015 0.000 1.137 34 D CA 1.001 54.986 54.000 -0.026 0.000 0.868 34 D CB 0.909 41.683 40.800 -0.043 0.000 1.180 34 D HN 0.469 nan 8.370 nan 0.000 0.465 35 K N 1.210 121.603 120.400 -0.011 0.000 2.307 35 K HA 0.445 4.765 4.320 -0.000 0.000 0.263 35 K C -0.340 176.250 176.600 -0.016 0.000 0.973 35 K CA -0.856 55.427 56.287 -0.007 0.000 0.846 35 K CB 1.092 33.595 32.500 0.005 0.000 1.100 35 K HN 0.331 nan 8.250 nan 0.000 0.438 36 V N 3.449 123.352 119.914 -0.017 0.000 2.370 36 V HA 0.136 4.256 4.120 -0.000 0.000 0.257 36 V C 0.486 176.556 176.094 -0.040 0.000 1.064 36 V CA -0.629 61.654 62.300 -0.029 0.000 0.975 36 V CB 0.682 32.493 31.823 -0.020 0.000 1.067 36 V HN 0.643 nan 8.190 nan 0.000 0.485 37 V N 7.713 127.581 119.914 -0.076 0.000 2.465 37 V HA 0.573 4.693 4.120 -0.000 0.000 0.279 37 V C -0.080 175.948 176.094 -0.109 0.000 1.045 37 V CA 0.164 62.392 62.300 -0.120 0.000 0.938 37 V CB 1.784 33.455 31.823 -0.253 0.000 0.986 37 V HN 0.550 nan 8.190 nan 0.000 0.467 38 V N 5.649 125.519 119.914 -0.074 0.000 2.815 38 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 38 V C 0.138 176.208 176.094 -0.041 0.000 1.064 38 V CA -0.130 62.143 62.300 -0.045 0.000 0.952 38 V CB 1.718 33.535 31.823 -0.009 0.000 1.020 38 V HN 1.243 nan 8.190 nan 0.000 0.439 39 A N 2.475 125.282 122.820 -0.021 0.000 2.459 39 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 39 A C -1.514 176.076 177.584 0.010 0.000 1.039 39 A CA -0.514 51.512 52.037 -0.017 0.000 0.698 39 A CB 1.957 20.930 19.000 -0.045 0.000 1.261 39 A HN 0.791 nan 8.150 nan 0.000 0.405 40 V N 3.690 123.613 119.914 0.016 0.000 2.656 40 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 40 V C -1.106 175.003 176.094 0.024 0.000 1.051 40 V CA -0.601 61.724 62.300 0.041 0.000 0.893 40 V CB 1.707 33.555 31.823 0.041 0.000 0.999 40 V HN 0.739 nan 8.190 nan 0.000 0.426 41 I N 5.498 126.106 120.570 0.064 0.000 2.436 41 I HA 0.886 5.056 4.170 -0.000 0.000 0.289 41 I C 0.350 176.607 176.117 0.234 0.000 1.010 41 I CA -0.115 61.163 61.300 -0.038 0.000 1.098 41 I CB 1.878 39.506 38.000 -0.620 0.000 1.266 41 I HN 0.799 nan 8.210 nan 0.000 0.434 42 G N 2.265 111.158 108.800 0.154 0.000 2.368 42 G HA2 0.240 4.200 3.960 -0.000 0.000 0.293 42 G HA3 0.240 4.200 3.960 -0.000 0.000 0.293 42 G C 0.149 175.118 174.900 0.116 0.000 1.467 42 G CA 0.039 45.271 45.100 0.220 0.000 0.804 42 G HN 0.550 nan 8.290 nan 0.000 0.535 43 S N -1.500 114.265 115.700 0.108 0.000 2.507 43 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 43 S C 1.091 175.731 174.600 0.066 0.000 0.988 43 S CA 1.557 59.799 58.200 0.070 0.000 0.944 43 S CB -0.006 63.232 63.200 0.064 0.000 0.762 43 S HN 0.520 nan 8.310 nan 0.000 0.526 44 Q N -0.122 119.734 119.800 0.094 0.000 2.158 44 Q HA 0.585 4.925 4.340 -0.000 0.000 0.306 44 Q C 1.192 177.244 176.000 0.087 0.000 0.878 44 Q CA 0.208 56.046 55.803 0.059 0.000 1.136 44 Q CB 0.808 29.559 28.738 0.022 0.000 1.253 44 Q HN 0.525 nan 8.270 nan 0.000 0.441 45 A N 0.286 123.187 122.820 0.135 0.000 2.067 45 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 45 A C 1.410 179.148 177.584 0.256 0.000 1.158 45 A CA 1.362 53.539 52.037 0.234 0.000 0.661 45 A CB -0.060 19.021 19.000 0.134 0.000 0.801 45 A HN 0.302 nan 8.150 nan 0.000 0.452 46 D N 0.617 121.077 120.400 0.100 0.000 2.160 46 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 46 D C 2.105 178.373 176.300 -0.054 0.000 1.003 46 D CA 1.954 55.971 54.000 0.028 0.000 0.846 46 D CB -0.550 40.242 40.800 -0.014 0.000 0.949 46 D HN 0.434 nan 8.370 nan 0.000 0.446 47 A N -0.629 122.068 122.820 -0.204 0.000 2.266 47 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 47 A C 1.838 178.993 177.584 -0.715 0.000 1.178 47 A CA 1.162 52.916 52.037 -0.471 0.000 0.678 47 A CB -0.992 17.643 19.000 -0.608 0.000 0.789 47 A HN 0.280 nan 8.150 nan 0.000 0.486 48 F N -1.002 118.909 119.950 -0.066 0.000 2.619 48 F HA 0.006 4.533 4.527 -0.000 0.000 0.293 48 F C 2.227 178.016 175.800 -0.019 0.000 1.119 48 F CA 0.760 58.732 58.000 -0.048 0.000 1.445 48 F CB -0.297 38.663 39.000 -0.068 0.000 1.119 48 F HN 0.112 nan 8.300 nan 0.000 0.573 49 V N -1.139 118.826 119.914 0.085 0.000 2.250 49 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 49 V C -0.396 175.727 176.094 0.048 0.000 1.060 49 V CA 1.484 63.823 62.300 0.066 0.000 1.030 49 V CB -2.530 29.314 31.823 0.035 0.000 0.643 49 V HN 0.113 nan 8.190 nan 0.000 0.445 50 P HA -0.188 nan 4.420 nan 0.000 0.216 50 P C 1.909 179.231 177.300 0.036 0.000 1.157 50 P CA 2.805 65.913 63.100 0.015 0.000 0.880 50 P CB -0.365 31.328 31.700 -0.011 0.000 0.791 51 A N -0.837 122.019 122.820 0.059 0.000 1.969 51 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 51 A C 2.012 179.648 177.584 0.087 0.000 1.169 51 A CA 1.219 53.306 52.037 0.083 0.000 0.635 51 A CB -1.427 17.651 19.000 0.129 0.000 0.810 51 A HN 0.156 nan 8.150 nan 0.000 0.445 52 L N 0.160 121.442 121.223 0.098 0.000 2.629 52 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 52 L C 0.120 177.023 176.870 0.055 0.000 1.151 52 L CA -0.071 54.818 54.840 0.082 0.000 0.924 52 L CB 0.183 42.301 42.059 0.099 0.000 1.137 52 L HN 0.114 nan 8.230 nan 0.000 0.457 53 S N 1.042 116.771 115.700 0.048 0.000 2.912 53 S HA 0.405 4.875 4.470 -0.000 0.000 0.184 53 S C -0.015 174.603 174.600 0.029 0.000 1.390 53 S CA -0.460 57.760 58.200 0.034 0.000 1.088 53 S CB 0.325 63.542 63.200 0.028 0.000 1.284 53 S HN 0.173 nan 8.310 nan 0.000 0.502 54 V N -0.509 119.423 119.914 0.030 0.000 3.167 54 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 54 V C -0.504 175.605 176.094 0.024 0.000 1.207 54 V CA -1.499 60.818 62.300 0.029 0.000 1.059 54 V CB 1.481 33.325 31.823 0.035 0.000 1.079 54 V HN 0.290 nan 8.190 nan 0.000 0.446 55 N N 0.525 119.239 118.700 0.024 0.000 2.513 55 N HA 0.510 5.250 4.740 -0.000 0.000 0.268 55 N C 1.057 176.579 175.510 0.020 0.000 1.180 55 N CA 1.914 54.977 53.050 0.021 0.000 0.948 55 N CB 0.996 39.496 38.487 0.021 0.000 1.083 55 N HN 1.635 nan 8.380 nan 0.000 0.455 56 G N 1.377 110.187 108.800 0.016 0.000 2.358 56 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 56 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 56 G C -0.232 174.672 174.900 0.007 0.000 1.073 56 G CA 0.191 45.299 45.100 0.013 0.000 0.635 56 G HN 0.632 nan 8.290 nan 0.000 0.509 57 V N 2.615 122.535 119.914 0.010 0.000 2.421 57 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 57 V C 0.911 177.008 176.094 0.006 0.000 1.031 57 V CA 0.778 63.082 62.300 0.006 0.000 1.032 57 V CB 1.305 33.135 31.823 0.012 0.000 1.009 57 V HN 0.337 nan 8.190 nan 0.000 0.477 58 D N 3.222 123.622 120.400 0.000 0.000 2.346 58 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 58 D C 0.637 176.943 176.300 0.011 0.000 1.001 58 D CA 0.633 54.636 54.000 0.005 0.000 0.871 58 D CB 0.859 41.662 40.800 0.004 0.000 0.943 58 D HN 0.730 nan 8.370 nan 0.000 0.518 59 E N -0.249 119.954 120.200 0.006 0.000 2.401 59 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 59 E C -1.230 175.371 176.600 0.003 0.000 1.039 59 E CA -0.548 55.860 56.400 0.013 0.000 0.814 59 E CB 2.496 32.211 29.700 0.024 0.000 1.275 59 E HN -0.153 nan 8.360 nan 0.000 0.448 60 L N 2.130 123.362 121.223 0.014 0.000 2.491 60 L HA 0.372 4.712 4.340 -0.000 0.000 0.267 60 L C -1.362 175.522 176.870 0.023 0.000 0.971 60 L CA -0.805 54.044 54.840 0.015 0.000 0.857 60 L CB 1.828 43.905 42.059 0.029 0.000 1.226 60 L HN 0.303 nan 8.230 nan 0.000 0.408 61 V N 4.909 124.829 119.914 0.011 0.000 2.348 61 V HA 0.273 4.393 4.120 -0.000 0.000 0.270 61 V C 0.199 176.306 176.094 0.022 0.000 1.037 61 V CA -0.581 61.735 62.300 0.026 0.000 0.872 61 V CB 1.462 33.304 31.823 0.031 0.000 1.002 61 V HN 0.378 nan 8.190 nan 0.000 0.464 62 V N 6.008 125.940 119.914 0.030 0.000 2.432 62 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 62 V C 0.037 176.140 176.094 0.014 0.000 1.043 62 V CA -0.413 61.906 62.300 0.032 0.000 0.925 62 V CB 1.563 33.415 31.823 0.048 0.000 0.985 62 V HN 0.609 nan 8.190 nan 0.000 0.466 63 V N 5.540 125.452 119.914 -0.003 0.000 2.349 63 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 63 V C 0.189 176.270 176.094 -0.022 0.000 1.014 63 V CA -0.967 61.313 62.300 -0.034 0.000 0.826 63 V CB 1.432 33.198 31.823 -0.094 0.000 1.009 63 V HN 0.777 nan 8.190 nan 0.000 0.431 64 K N 3.846 124.242 120.400 -0.007 0.000 2.315 64 K HA 0.411 4.731 4.320 -0.000 0.000 0.291 64 K C 0.745 177.332 176.600 -0.021 0.000 1.074 64 K CA 0.007 56.295 56.287 0.001 0.000 0.936 64 K CB 1.371 33.878 32.500 0.011 0.000 1.049 64 K HN 0.861 nan 8.250 nan 0.000 0.471 65 G N 1.036 109.821 108.800 -0.026 0.000 2.574 65 G HA2 0.015 3.975 3.960 -0.000 0.000 0.248 65 G HA3 0.015 3.975 3.960 -0.000 0.000 0.248 65 G C 0.852 175.745 174.900 -0.011 0.000 1.422 65 G CA -0.399 44.678 45.100 -0.038 0.000 1.051 65 G HN 0.472 nan 8.290 nan 0.000 0.560 66 S N -0.297 115.393 115.700 -0.017 0.000 2.338 66 S HA -0.020 4.450 4.470 -0.000 0.000 0.218 66 S C 1.717 176.326 174.600 0.015 0.000 1.032 66 S CA 1.273 59.470 58.200 -0.005 0.000 0.999 66 S CB -0.402 62.788 63.200 -0.017 0.000 0.905 66 S HN 0.832 nan 8.310 nan 0.000 0.439 67 S N 0.968 116.678 115.700 0.018 0.000 2.584 67 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 67 S C 1.129 175.787 174.600 0.098 0.000 1.311 67 S CA -0.658 57.570 58.200 0.047 0.000 1.034 67 S CB 0.399 63.615 63.200 0.027 0.000 0.939 67 S HN 0.272 nan 8.310 nan 0.000 0.513 68 I N 0.522 121.165 120.570 0.122 0.000 2.072 68 I HA -0.080 4.090 4.170 -0.000 0.000 0.235 68 I C 0.815 177.092 176.117 0.266 0.000 1.058 68 I CA 1.198 62.609 61.300 0.186 0.000 1.320 68 I CB -0.263 37.837 38.000 0.168 0.000 1.047 68 I HN 0.555 nan 8.210 nan 0.000 0.397 69 D N 0.131 120.671 120.400 0.234 0.000 2.277 69 D HA 0.195 4.835 4.640 -0.000 0.000 0.250 69 D C -0.540 175.850 176.300 0.150 0.000 1.032 69 D CA -0.733 53.418 54.000 0.251 0.000 0.947 69 D CB 0.925 41.932 40.800 0.345 0.000 1.159 69 D HN -0.031 nan 8.370 nan 0.000 0.460 70 F N 1.818 121.736 119.950 -0.053 0.000 2.322 70 F HA -0.174 4.353 4.527 -0.000 0.000 0.429 70 F C 0.193 175.916 175.800 -0.128 0.000 0.916 70 F CA 0.549 58.402 58.000 -0.246 0.000 1.090 70 F CB 0.124 38.773 39.000 -0.585 0.000 0.867 70 F HN 0.147 nan 8.300 nan 0.000 0.518 71 D N 8.101 127.825 120.400 -1.127 0.000 2.498 71 D HA 0.408 5.048 4.640 -0.000 0.000 0.247 71 D C -2.039 173.470 176.300 -1.318 0.000 1.070 71 D CA -2.053 51.358 54.000 -0.982 0.000 0.842 71 D CB 2.109 42.692 40.800 -0.361 0.000 1.361 71 D HN 0.153 nan 8.370 nan 0.000 0.484 72 P HA -0.027 nan 4.420 nan 0.000 0.215 72 P C 0.573 177.816 177.300 -0.095 0.000 1.157 72 P CA 0.717 63.658 63.100 -0.264 0.000 0.856 72 P CB 0.390 32.178 31.700 0.147 0.000 0.786 73 D N 0.071 120.418 120.400 -0.088 0.000 2.127 73 D HA -0.140 4.500 4.640 -0.000 0.000 0.190 73 D C 2.119 178.378 176.300 -0.068 0.000 1.000 73 D CA 1.322 55.295 54.000 -0.046 0.000 0.839 73 D CB -1.089 39.681 40.800 -0.050 0.000 0.955 73 D HN -0.038 nan 8.370 nan 0.000 0.446 74 V N 0.656 120.498 119.914 -0.120 0.000 2.220 74 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 74 V C 2.267 178.232 176.094 -0.215 0.000 1.049 74 V CA 1.541 63.755 62.300 -0.144 0.000 1.003 74 V CB -0.854 30.887 31.823 -0.138 0.000 0.634 74 V HN 0.025 nan 8.190 nan 0.000 0.444 75 F N 0.835 120.539 119.950 -0.409 0.000 2.032 75 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 75 F C 2.659 178.276 175.800 -0.305 0.000 1.125 75 F CA 2.506 60.222 58.000 -0.473 0.000 1.202 75 F CB -0.758 37.758 39.000 -0.807 0.000 0.958 75 F HN 0.285 nan 8.300 nan 0.000 0.491 76 E N 0.062 120.245 120.200 -0.028 0.000 2.048 76 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 76 E C 2.230 178.884 176.600 0.091 0.000 1.021 76 E CA 1.693 58.208 56.400 0.192 0.000 0.825 76 E CB -0.463 29.354 29.700 0.195 0.000 0.756 76 E HN 0.339 nan 8.360 nan 0.000 0.454 77 A N 0.281 123.106 122.820 0.008 0.000 1.908 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 77 A C 2.445 180.016 177.584 -0.023 0.000 1.181 77 A CA 1.977 54.011 52.037 -0.004 0.000 0.627 77 A CB -0.736 18.246 19.000 -0.029 0.000 0.818 77 A HN 0.345 nan 8.150 nan 0.000 0.445 78 S N -0.552 115.089 115.700 -0.097 0.000 2.355 78 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 78 S C 1.955 176.516 174.600 -0.065 0.000 1.031 78 S CA 1.432 59.553 58.200 -0.131 0.000 0.993 78 S CB -0.482 62.541 63.200 -0.295 0.000 0.859 78 S HN 0.373 nan 8.310 nan 0.000 0.453 79 V N 1.387 121.282 119.914 -0.032 0.000 2.287 79 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 79 V C 2.458 178.619 176.094 0.110 0.000 1.053 79 V CA 1.979 64.326 62.300 0.079 0.000 1.027 79 V CB -1.049 30.919 31.823 0.243 0.000 0.646 79 V HN 0.399 nan 8.190 nan 0.000 0.447 80 S N -0.016 115.757 115.700 0.121 0.000 2.359 80 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 80 S C 2.250 176.914 174.600 0.106 0.000 1.035 80 S CA 1.502 59.786 58.200 0.140 0.000 1.018 80 S CB -0.581 62.683 63.200 0.108 0.000 0.876 80 S HN 0.667 nan 8.310 nan 0.000 0.448 81 A N 0.722 123.581 122.820 0.065 0.000 1.986 81 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 81 A C 2.010 179.636 177.584 0.070 0.000 1.171 81 A CA 1.334 53.399 52.037 0.047 0.000 0.640 81 A CB -0.538 18.470 19.000 0.013 0.000 0.811 81 A HN 0.493 nan 8.150 nan 0.000 0.451 82 L N -0.906 120.366 121.223 0.083 0.000 2.416 82 L HA 0.104 4.444 4.340 -0.000 0.000 0.216 82 L C 2.309 179.269 176.870 0.150 0.000 1.098 82 L CA 0.723 55.639 54.840 0.127 0.000 0.840 82 L CB -0.109 41.987 42.059 0.062 0.000 0.981 82 L HN 0.668 nan 8.230 nan 0.000 0.462 83 I N -3.029 117.603 120.570 0.104 0.000 2.703 83 I HA 0.089 4.258 4.170 -0.000 0.000 0.259 83 I C 2.511 178.671 176.117 0.072 0.000 1.151 83 I CA 1.053 62.393 61.300 0.066 0.000 1.470 83 I CB -0.269 37.725 38.000 -0.009 0.000 1.112 83 I HN -0.022 nan 8.210 nan 0.000 0.437 84 A N 1.789 124.664 122.820 0.091 0.000 1.865 84 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 84 A C 2.472 180.079 177.584 0.038 0.000 1.191 84 A CA 2.118 54.200 52.037 0.074 0.000 0.623 84 A CB -1.223 17.821 19.000 0.074 0.000 0.826 84 A HN 0.612 nan 8.150 nan 0.000 0.444 85 A N -2.167 120.671 122.820 0.030 0.000 2.167 85 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 85 A C 1.652 179.139 177.584 -0.162 0.000 1.151 85 A CA 0.950 52.953 52.037 -0.057 0.000 0.735 85 A CB -0.603 18.352 19.000 -0.076 0.000 0.802 85 A HN 0.720 nan 8.150 nan 0.000 0.467 86 H N -1.565 117.499 119.070 -0.010 0.000 2.652 86 H HA 0.134 4.690 4.556 -0.000 0.000 0.274 86 H C 1.160 176.473 175.328 -0.026 0.000 1.021 86 H CA 0.359 56.397 56.048 -0.017 0.000 1.187 86 H CB -0.190 29.561 29.762 -0.019 0.000 1.505 86 H HN 0.681 nan 8.280 nan 0.000 0.530 87 N N 2.344 121.080 118.700 0.060 0.000 2.689 87 N HA -0.126 4.614 4.740 -0.000 0.000 0.263 87 N C -2.431 173.073 175.510 -0.009 0.000 0.987 87 N CA 0.386 53.443 53.050 0.010 0.000 0.782 87 N CB -1.993 36.495 38.487 0.002 0.000 0.903 87 N HN 0.252 nan 8.380 nan 0.000 0.547 88 P HA 0.177 nan 4.420 nan 0.000 0.268 88 P C 1.181 178.429 177.300 -0.086 0.000 1.204 88 P CA 0.524 63.591 63.100 -0.055 0.000 0.768 88 P CB 1.088 32.742 31.700 -0.076 0.000 0.842 89 S N 1.877 117.544 115.700 -0.056 0.000 2.440 89 S HA -0.007 4.463 4.470 -0.000 0.000 0.238 89 S C 0.724 175.279 174.600 -0.074 0.000 1.010 89 S CA 0.669 58.841 58.200 -0.047 0.000 0.972 89 S CB -0.468 62.728 63.200 -0.007 0.000 0.774 89 S HN 0.364 nan 8.310 nan 0.000 0.501 90 V N 0.071 119.931 119.914 -0.091 0.000 3.147 90 V HA 0.705 4.825 4.120 -0.000 0.000 0.299 90 V C -0.909 175.118 176.094 -0.112 0.000 1.302 90 V CA -0.662 61.561 62.300 -0.129 0.000 1.015 90 V CB 1.747 33.492 31.823 -0.130 0.000 1.086 90 V HN 0.249 nan 8.190 nan 0.000 0.437 91 V N 4.239 124.086 119.914 -0.111 0.000 2.656 91 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 91 V C -1.336 174.721 176.094 -0.061 0.000 1.051 91 V CA -0.405 61.854 62.300 -0.068 0.000 0.893 91 V CB 1.814 33.617 31.823 -0.033 0.000 0.999 91 V HN 0.759 nan 8.190 nan 0.000 0.426 92 L N 6.172 127.364 121.223 -0.052 0.000 2.334 92 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 92 L C -1.049 175.820 176.870 -0.001 0.000 1.014 92 L CA -0.702 54.102 54.840 -0.060 0.000 0.815 92 L CB 1.787 43.780 42.059 -0.110 0.000 1.268 92 L HN 0.470 nan 8.230 nan 0.000 0.428 93 L N 3.220 124.443 121.223 -0.000 0.000 2.350 93 L HA 0.647 4.987 4.340 -0.000 0.000 0.260 93 L C -2.423 174.452 176.870 0.008 0.000 1.015 93 L CA -2.006 52.859 54.840 0.042 0.000 0.821 93 L CB 1.795 43.888 42.059 0.058 0.000 1.370 93 L HN 0.292 nan 8.230 nan 0.000 0.416 94 P HA 0.063 nan 4.420 nan 0.000 0.276 94 P C -0.564 176.738 177.300 0.003 0.000 1.253 94 P CA -0.137 62.971 63.100 0.014 0.000 0.766 94 P CB 0.046 31.744 31.700 -0.004 0.000 0.845 95 H N 2.724 121.767 119.070 -0.045 0.000 3.847 95 H HA 0.161 4.717 4.556 -0.000 0.000 0.228 95 H C 0.196 175.490 175.328 -0.056 0.000 1.313 95 H CA 0.482 56.497 56.048 -0.054 0.000 1.530 95 H CB -0.642 29.098 29.762 -0.037 0.000 1.732 95 H HN 0.320 nan 8.280 nan 0.000 0.631 96 S N 1.225 116.743 115.700 -0.302 0.000 2.709 96 S HA 0.297 4.766 4.470 -0.000 0.000 0.302 96 S C 1.022 175.411 174.600 -0.352 0.000 1.127 96 S CA -0.505 57.531 58.200 -0.273 0.000 0.905 96 S CB 1.372 64.459 63.200 -0.189 0.000 1.151 96 S HN 0.184 nan 8.310 nan 0.000 0.510 97 V N 1.169 120.907 119.914 -0.294 0.000 2.427 97 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 97 V C 1.844 177.686 176.094 -0.419 0.000 1.051 97 V CA 2.080 64.213 62.300 -0.279 0.000 1.048 97 V CB -0.974 30.739 31.823 -0.183 0.000 0.666 97 V HN 0.851 nan 8.190 nan 0.000 0.456 98 D N -0.416 119.620 120.400 -0.607 0.000 2.218 98 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 98 D C 2.363 178.087 176.300 -0.959 0.000 0.976 98 D CA 1.389 54.613 54.000 -1.293 0.000 0.853 98 D CB -0.036 39.910 40.800 -1.425 0.000 0.939 98 D HN 0.350 nan 8.370 nan 0.000 0.481 99 S N -0.564 114.878 115.700 -0.431 0.000 2.371 99 S HA 0.088 4.558 4.470 -0.000 0.000 0.219 99 S C 2.052 176.539 174.600 -0.189 0.000 1.040 99 S CA -0.155 57.937 58.200 -0.180 0.000 0.958 99 S CB -0.019 63.065 63.200 -0.193 0.000 0.860 99 S HN 0.173 nan 8.310 nan 0.000 0.487 100 L N 1.117 122.206 121.223 -0.223 0.000 2.113 100 L HA -0.240 4.100 4.340 -0.000 0.000 0.221 100 L C 2.410 179.277 176.870 -0.005 0.000 1.084 100 L CA 1.613 56.383 54.840 -0.117 0.000 0.787 100 L CB -1.382 40.600 42.059 -0.128 0.000 0.893 100 L HN 0.449 nan 8.230 nan 0.000 0.440 101 G N -1.927 106.901 108.800 0.046 0.000 2.708 101 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.210 101 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.210 101 G C 0.979 176.110 174.900 0.386 0.000 1.141 101 G CA 1.100 46.327 45.100 0.211 0.000 0.788 101 G HN 0.756 nan 8.290 nan 0.000 0.531 102 Y N -5.045 115.340 120.300 0.141 0.000 2.728 102 Y HA 0.440 4.990 4.550 -0.000 0.000 0.320 102 Y C 2.053 178.047 175.900 0.157 0.000 0.900 102 Y CA 0.329 58.532 58.100 0.173 0.000 0.942 102 Y CB -0.466 38.168 38.460 0.291 0.000 1.426 102 Y HN 0.082 nan 8.280 nan 0.000 0.566 103 A N 2.324 124.640 122.820 -0.840 0.000 1.882 103 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 103 A C 2.341 179.817 177.584 -0.181 0.000 1.253 103 A CA 3.891 55.653 52.037 -0.458 0.000 0.664 103 A CB -1.542 17.435 19.000 -0.038 0.000 0.838 103 A HN 0.986 nan 8.150 nan 0.000 0.460 104 S N -0.075 115.577 115.700 -0.079 0.000 2.469 104 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 104 S C 1.912 176.308 174.600 -0.341 0.000 0.998 104 S CA 1.638 59.633 58.200 -0.342 0.000 0.957 104 S CB -0.741 62.451 63.200 -0.013 0.000 0.764 104 S HN 1.083 nan 8.310 nan 0.000 0.514 105 S N 1.631 117.239 115.700 -0.154 0.000 2.406 105 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 105 S C 1.682 176.211 174.600 -0.118 0.000 1.030 105 S CA 0.309 58.456 58.200 -0.088 0.000 0.958 105 S CB -0.699 62.518 63.200 0.028 0.000 0.811 105 S HN 0.307 nan 8.310 nan 0.000 0.489 106 L N 1.690 122.855 121.223 -0.095 0.000 2.261 106 L HA 0.154 4.494 4.340 -0.000 0.000 0.216 106 L C 2.562 179.292 176.870 -0.233 0.000 1.114 106 L CA 1.320 56.116 54.840 -0.073 0.000 0.777 106 L CB -0.999 41.088 42.059 0.047 0.000 0.910 106 L HN 0.533 nan 8.230 nan 0.000 0.440 107 A N -2.998 119.560 122.820 -0.435 0.000 1.997 107 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 107 A C 2.358 179.724 177.584 -0.364 0.000 1.178 107 A CA 0.985 52.704 52.037 -0.529 0.000 0.698 107 A CB -0.243 17.980 19.000 -1.295 0.000 0.842 107 A HN 0.339 nan 8.150 nan 0.000 0.458 108 S N 0.023 115.534 115.700 -0.315 0.000 2.357 108 S HA -0.006 4.464 4.470 -0.000 0.000 0.221 108 S C 2.380 176.876 174.600 -0.174 0.000 1.031 108 S CA 1.686 59.762 58.200 -0.206 0.000 0.982 108 S CB -0.220 62.884 63.200 -0.160 0.000 0.853 108 S HN 0.748 nan 8.310 nan 0.000 0.458 109 K N 1.174 121.461 120.400 -0.188 0.000 2.365 109 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 109 K C 1.938 178.403 176.600 -0.224 0.000 1.045 109 K CA 1.626 57.812 56.287 -0.169 0.000 0.962 109 K CB -1.275 31.146 32.500 -0.130 0.000 0.759 109 K HN 0.666 nan 8.250 nan 0.000 0.469 110 T N -3.583 110.761 114.554 -0.352 0.000 3.000 110 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 110 T C 1.454 175.967 174.700 -0.311 0.000 1.034 110 T CA 0.310 62.110 62.100 -0.501 0.000 1.060 110 T CB 0.134 68.257 68.868 -1.242 0.000 0.983 110 T HN 0.424 nan 8.240 nan 0.000 0.482 111 G N 1.613 110.296 108.800 -0.194 0.000 2.334 111 G HA2 0.422 4.382 3.960 -0.000 0.000 0.261 111 G HA3 0.422 4.382 3.960 -0.000 0.000 0.261 111 G C -0.775 174.103 174.900 -0.036 0.000 1.257 111 G CA -0.365 44.628 45.100 -0.179 0.000 0.935 111 G HN 0.233 nan 8.290 nan 0.000 0.480 112 Y N 1.094 121.412 120.300 0.030 0.000 2.299 112 Y HA 0.441 4.990 4.550 -0.000 0.000 0.335 112 Y C 1.356 177.341 175.900 0.142 0.000 1.287 112 Y CA -0.782 57.363 58.100 0.074 0.000 1.424 112 Y CB 0.353 38.853 38.460 0.067 0.000 1.326 112 Y HN 0.632 nan 8.280 nan 0.000 0.567 113 G N 0.667 109.697 108.800 0.383 0.000 2.491 113 G HA2 0.285 4.245 3.960 -0.000 0.000 0.238 113 G HA3 0.285 4.245 3.960 -0.000 0.000 0.238 113 G C -1.610 173.610 174.900 0.534 0.000 1.277 113 G CA 0.050 45.441 45.100 0.486 0.000 0.851 113 G HN 0.409 nan 8.290 nan 0.000 0.573 114 F N 1.048 121.180 119.950 0.303 0.000 2.608 114 F HA 0.696 5.223 4.527 -0.000 0.000 0.309 114 F C -0.367 175.568 175.800 0.225 0.000 1.103 114 F CA -0.737 57.383 58.000 0.200 0.000 0.954 114 F CB 2.097 41.166 39.000 0.115 0.000 1.267 114 F HN 0.850 nan 8.300 nan 0.000 0.444 115 A N 2.441 125.077 122.820 -0.306 0.000 2.589 115 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 115 A C -0.984 176.294 177.584 -0.509 0.000 1.062 115 A CA -0.131 51.706 52.037 -0.333 0.000 0.686 115 A CB 1.378 20.360 19.000 -0.029 0.000 1.282 115 A HN 1.048 nan 8.150 nan 0.000 0.404 116 T N -1.949 112.363 114.554 -0.405 0.000 2.910 116 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 116 T C -0.033 174.478 174.700 -0.316 0.000 1.050 116 T CA 0.353 62.246 62.100 -0.345 0.000 1.011 116 T CB 1.333 70.056 68.868 -0.242 0.000 1.195 116 T HN 1.234 nan 8.240 nan 0.000 0.540 117 D N -0.201 119.928 120.400 -0.452 0.000 2.704 117 D HA -0.137 4.503 4.640 -0.000 0.000 0.232 117 D C -0.439 175.754 176.300 -0.178 0.000 1.183 117 D CA 0.388 54.104 54.000 -0.473 0.000 0.647 117 D CB -1.318 39.098 40.800 -0.641 0.000 1.013 117 D HN 0.566 nan 8.370 nan 0.000 0.415 118 V N 1.933 121.750 119.914 -0.161 0.000 2.498 118 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 118 V C 0.818 176.960 176.094 0.079 0.000 1.048 118 V CA 0.140 62.333 62.300 -0.177 0.000 0.967 118 V CB 1.003 32.732 31.823 -0.157 0.000 0.988 118 V HN 0.348 nan 8.190 nan 0.000 0.473 119 Y N 3.524 123.899 120.300 0.124 0.000 2.666 119 Y HA 0.669 5.219 4.550 -0.000 0.000 0.260 119 Y C -0.343 175.625 175.900 0.114 0.000 1.089 119 Y CA -1.114 57.082 58.100 0.160 0.000 1.246 119 Y CB -0.273 38.207 38.460 0.033 0.000 1.353 119 Y HN 0.337 nan 8.280 nan 0.000 0.558 120 I N 1.164 121.762 120.570 0.047 0.000 2.769 120 I HA 0.645 4.815 4.170 -0.000 0.000 0.298 120 I C -1.488 174.698 176.117 0.116 0.000 1.128 120 I CA -1.497 59.890 61.300 0.145 0.000 1.031 120 I CB 2.960 40.998 38.000 0.063 0.000 1.235 120 I HN -0.170 nan 8.210 nan 0.000 0.423 121 V N 4.709 124.727 119.914 0.173 0.000 2.697 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.296 121 V C -1.517 174.576 176.094 -0.002 0.000 1.140 121 V CA 0.054 62.371 62.300 0.029 0.000 0.921 121 V CB 1.979 33.756 31.823 -0.076 0.000 1.036 121 V HN 0.856 nan 8.190 nan 0.000 0.438 122 E N 4.752 124.908 120.200 -0.073 0.000 2.256 122 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 122 E C -1.643 174.794 176.600 -0.272 0.000 0.892 122 E CA -0.766 55.587 56.400 -0.079 0.000 0.775 122 E CB 2.564 32.260 29.700 -0.006 0.000 1.207 122 E HN 0.731 nan 8.360 nan 0.000 0.420 123 Y N 1.324 121.639 120.300 0.025 0.000 2.346 123 Y HA 0.091 4.641 4.550 -0.000 0.000 0.330 123 Y C 0.396 176.314 175.900 0.030 0.000 1.178 123 Y CA 0.348 58.462 58.100 0.024 0.000 1.331 123 Y CB 0.793 39.260 38.460 0.012 0.000 1.253 123 Y HN 0.268 nan 8.280 nan 0.000 0.529 124 Q N 2.584 122.502 119.800 0.196 0.000 2.878 124 Q HA 0.394 4.734 4.340 -0.000 0.000 0.232 124 Q C 0.349 176.429 176.000 0.134 0.000 0.893 124 Q CA -0.031 55.848 55.803 0.127 0.000 0.742 124 Q CB 1.689 30.472 28.738 0.075 0.000 1.354 124 Q HN 1.004 nan 8.270 nan 0.000 0.466 125 G N 2.457 111.330 108.800 0.123 0.000 2.588 125 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 125 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 125 G C -0.012 174.948 174.900 0.100 0.000 1.211 125 G CA 0.316 45.469 45.100 0.088 0.000 0.958 125 G HN 0.567 nan 8.290 nan 0.000 0.543 126 D N 1.797 122.259 120.400 0.104 0.000 2.368 126 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 126 D C 0.541 177.029 176.300 0.312 0.000 1.112 126 D CA 0.185 54.256 54.000 0.119 0.000 0.834 126 D CB 0.678 41.497 40.800 0.030 0.000 0.953 126 D HN 0.297 nan 8.370 nan 0.000 0.505 127 E N 1.059 121.432 120.200 0.288 0.000 2.223 127 E HA 0.201 4.551 4.350 -0.000 0.000 0.282 127 E C -0.681 176.025 176.600 0.177 0.000 1.046 127 E CA -0.560 55.974 56.400 0.224 0.000 0.857 127 E CB 0.703 30.482 29.700 0.131 0.000 1.055 127 E HN 0.054 nan 8.360 nan 0.000 0.409 128 L N 5.083 126.325 121.223 0.033 0.000 2.361 128 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 128 L C -1.064 175.800 176.870 -0.010 0.000 1.113 128 L CA -0.230 54.362 54.840 -0.413 0.000 0.849 128 L CB 0.698 42.414 42.059 -0.571 0.000 1.155 128 L HN 0.288 nan 8.230 nan 0.000 0.452 129 V N 5.885 125.733 119.914 -0.110 0.000 2.326 129 V HA 0.656 4.776 4.120 -0.000 0.000 0.281 129 V C 0.309 176.418 176.094 0.025 0.000 1.015 129 V CA -0.495 61.823 62.300 0.030 0.000 0.823 129 V CB 0.893 32.716 31.823 -0.000 0.000 1.009 129 V HN 0.907 nan 8.190 nan 0.000 0.436 130 A N 3.626 126.534 122.820 0.146 0.000 2.290 130 A HA 0.784 5.104 4.320 -0.000 0.000 0.310 130 A C 0.299 177.845 177.584 -0.062 0.000 1.202 130 A CA -0.340 51.727 52.037 0.051 0.000 0.837 130 A CB 0.674 19.770 19.000 0.160 0.000 1.139 130 A HN 0.688 nan 8.150 nan 0.000 0.509 131 T N 2.862 117.324 114.554 -0.152 0.000 2.829 131 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 131 T C 0.200 174.514 174.700 -0.643 0.000 0.990 131 T CA -0.508 61.418 62.100 -0.290 0.000 1.028 131 T CB 0.844 69.584 68.868 -0.212 0.000 0.951 131 T HN 0.860 nan 8.240 nan 0.000 0.460 132 R N 0.703 120.878 120.500 -0.541 0.000 2.905 132 R HA 0.837 5.177 4.340 -0.000 0.000 0.260 132 R C 0.039 176.229 176.300 -0.182 0.000 1.086 132 R CA -1.230 54.538 56.100 -0.553 0.000 0.978 132 R CB 0.892 31.019 30.300 -0.289 0.000 1.215 132 R HN 0.657 nan 8.270 nan 0.000 0.480 133 G N -0.850 108.013 108.800 0.106 0.000 2.504 133 G HA2 0.540 4.500 3.960 -0.000 0.000 0.288 133 G HA3 0.540 4.500 3.960 -0.000 0.000 0.288 133 G C -0.710 174.224 174.900 0.058 0.000 1.182 133 G CA -0.446 44.788 45.100 0.223 0.000 0.894 133 G HN 0.712 nan 8.290 nan 0.000 0.521 134 G N -2.344 106.498 108.800 0.070 0.000 2.672 134 G HA2 0.495 4.455 3.960 -0.000 0.000 0.292 134 G HA3 0.495 4.455 3.960 -0.000 0.000 0.292 134 G C -0.776 174.178 174.900 0.090 0.000 1.375 134 G CA -0.842 44.248 45.100 -0.017 0.000 0.890 134 G HN 0.746 nan 8.290 nan 0.000 0.476 135 Y N -0.327 119.978 120.300 0.009 0.000 3.108 135 Y HA -0.277 4.273 4.550 -0.000 0.000 0.208 135 Y C 1.207 177.111 175.900 0.006 0.000 1.245 135 Y CA 0.960 59.063 58.100 0.006 0.000 1.171 135 Y CB -1.095 37.367 38.460 0.004 0.000 1.331 135 Y HN 0.879 nan 8.280 nan 0.000 0.534 136 N N 0.553 119.309 118.700 0.093 0.000 2.726 136 N HA -0.255 4.484 4.740 -0.000 0.000 0.253 136 N C 0.225 175.773 175.510 0.064 0.000 1.059 136 N CA 1.509 54.596 53.050 0.061 0.000 0.701 136 N CB -0.431 38.094 38.487 0.063 0.000 0.899 136 N HN 0.547 nan 8.380 nan 0.000 0.548 137 Q N -2.540 117.301 119.800 0.068 0.000 2.348 137 Q HA -0.268 4.072 4.340 -0.000 0.000 0.221 137 Q C 0.238 176.282 176.000 0.073 0.000 0.735 137 Q CA 1.810 57.650 55.803 0.062 0.000 1.351 137 Q CB -1.562 27.176 28.738 -0.000 0.000 1.640 137 Q HN 0.815 nan 8.270 nan 0.000 0.667 138 K N 0.481 120.946 120.400 0.109 0.000 2.458 138 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 138 K C 1.050 177.696 176.600 0.077 0.000 1.024 138 K CA 0.891 57.223 56.287 0.075 0.000 1.108 138 K CB 0.544 33.075 32.500 0.053 0.000 0.846 138 K HN 0.311 nan 8.250 nan 0.000 0.518 139 V N -2.844 117.144 119.914 0.125 0.000 3.202 139 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 139 V C -1.334 174.834 176.094 0.124 0.000 1.283 139 V CA -1.416 60.948 62.300 0.107 0.000 1.065 139 V CB 1.866 33.767 31.823 0.132 0.000 1.079 139 V HN -0.155 nan 8.190 nan 0.000 0.448 140 N N 0.226 118.989 118.700 0.104 0.000 2.487 140 N HA 0.747 5.487 4.740 -0.000 0.000 0.292 140 N C -0.871 174.674 175.510 0.058 0.000 1.108 140 N CA -0.297 52.820 53.050 0.112 0.000 0.956 140 N CB 1.729 40.288 38.487 0.120 0.000 1.176 140 N HN 0.764 nan 8.380 nan 0.000 0.484 141 V N 0.983 120.905 119.914 0.014 0.000 2.409 141 V HA 0.383 4.502 4.120 -0.000 0.000 0.291 141 V C 0.057 176.100 176.094 -0.085 0.000 1.020 141 V CA -0.768 61.512 62.300 -0.033 0.000 0.848 141 V CB 1.383 33.178 31.823 -0.046 0.000 0.990 141 V HN 0.520 nan 8.190 nan 0.000 0.430 142 E N 3.190 123.348 120.200 -0.070 0.000 2.113 142 E HA 0.614 4.964 4.350 -0.000 0.000 0.273 142 E C -0.904 175.627 176.600 -0.115 0.000 0.924 142 E CA -0.389 55.961 56.400 -0.084 0.000 0.764 142 E CB 2.101 31.771 29.700 -0.050 0.000 1.104 142 E HN 0.724 nan 8.360 nan 0.000 0.406 143 V N 0.682 120.497 119.914 -0.165 0.000 2.876 143 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 143 V C -0.727 175.114 176.094 -0.420 0.000 1.085 143 V CA -0.992 61.132 62.300 -0.293 0.000 0.945 143 V CB 2.023 33.593 31.823 -0.422 0.000 1.017 143 V HN 0.628 nan 8.190 nan 0.000 0.428 144 D N 2.145 122.246 120.400 -0.498 0.000 2.654 144 D HA 0.585 5.225 4.640 -0.000 0.000 0.255 144 D C -0.835 174.980 176.300 -0.810 0.000 1.101 144 D CA -1.079 52.609 54.000 -0.520 0.000 1.116 144 D CB 1.638 42.382 40.800 -0.094 0.000 1.348 144 D HN 0.437 nan 8.370 nan 0.000 0.609 145 F N -0.853 119.091 119.950 -0.010 0.000 2.597 145 F HA 0.336 4.863 4.527 -0.000 0.000 0.336 145 F C -2.195 173.621 175.800 0.027 0.000 1.432 145 F CA -2.004 56.003 58.000 0.012 0.000 1.120 145 F CB 0.630 39.636 39.000 0.011 0.000 1.253 145 F HN -0.137 nan 8.300 nan 0.000 0.546 146 P HA 0.014 nan 4.420 nan 0.000 0.257 146 P C 1.153 178.511 177.300 0.096 0.000 1.162 146 P CA 1.409 64.558 63.100 0.081 0.000 0.762 146 P CB 0.542 32.263 31.700 0.035 0.000 0.753 147 G N 2.680 111.535 108.800 0.092 0.000 2.205 147 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.269 147 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.269 147 G C 0.256 175.217 174.900 0.101 0.000 0.977 147 G CA 0.051 45.201 45.100 0.083 0.000 0.652 147 G HN 0.530 nan 8.290 nan 0.000 0.539 148 K N 1.454 121.937 120.400 0.137 0.000 2.245 148 K HA 0.343 4.663 4.320 -0.000 0.000 0.281 148 K C 1.366 178.030 176.600 0.107 0.000 1.079 148 K CA 0.563 56.944 56.287 0.156 0.000 1.000 148 K CB 0.652 33.293 32.500 0.235 0.000 1.038 148 K HN 0.258 nan 8.250 nan 0.000 0.430 149 S N 0.953 116.707 115.700 0.089 0.000 2.481 149 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 149 S C 0.640 175.226 174.600 -0.024 0.000 0.996 149 S CA 0.778 59.003 58.200 0.041 0.000 0.942 149 S CB 0.253 63.482 63.200 0.049 0.000 0.768 149 S HN 0.508 nan 8.310 nan 0.000 0.520 150 T N 1.414 115.939 114.554 -0.049 0.000 2.893 150 T HA 0.572 4.922 4.350 -0.000 0.000 0.293 150 T C -1.075 173.559 174.700 -0.109 0.000 1.027 150 T CA -0.461 61.512 62.100 -0.212 0.000 0.988 150 T CB 2.221 70.685 68.868 -0.674 0.000 1.043 150 T HN -0.159 nan 8.240 nan 0.000 0.461 151 V N 3.159 122.969 119.914 -0.174 0.000 2.525 151 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 151 V C -0.298 175.703 176.094 -0.155 0.000 1.034 151 V CA -0.839 61.340 62.300 -0.201 0.000 0.863 151 V CB 1.870 33.332 31.823 -0.602 0.000 0.999 151 V HN 0.732 nan 8.190 nan 0.000 0.423 152 V N 6.745 126.689 119.914 0.050 0.000 2.406 152 V HA 0.463 4.583 4.120 -0.000 0.000 0.272 152 V C -0.118 175.970 176.094 -0.010 0.000 1.043 152 V CA -0.265 62.104 62.300 0.115 0.000 0.915 152 V CB 1.192 33.238 31.823 0.373 0.000 0.988 152 V HN 0.637 nan 8.190 nan 0.000 0.466 153 L N 4.636 125.786 121.223 -0.122 0.000 2.346 153 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 153 L C 0.372 177.147 176.870 -0.158 0.000 1.006 153 L CA -0.483 54.238 54.840 -0.198 0.000 0.817 153 L CB 2.189 44.119 42.059 -0.214 0.000 1.272 153 L HN 0.715 nan 8.230 nan 0.000 0.421 154 T N 1.100 115.537 114.554 -0.195 0.000 2.837 154 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 154 T C -0.367 174.297 174.700 -0.059 0.000 0.984 154 T CA -0.570 61.485 62.100 -0.076 0.000 1.049 154 T CB 0.999 69.892 68.868 0.042 0.000 0.947 154 T HN 0.271 nan 8.240 nan 0.000 0.472 155 I N 2.794 123.367 120.570 0.005 0.000 2.465 155 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 155 I C 0.525 176.714 176.117 0.121 0.000 1.014 155 I CA -1.010 60.298 61.300 0.014 0.000 1.093 155 I CB 1.826 39.775 38.000 -0.085 0.000 1.267 155 I HN 0.832 nan 8.210 nan 0.000 0.431 156 R N 7.592 128.196 120.500 0.173 0.000 2.458 156 R HA 0.163 4.503 4.340 -0.000 0.000 0.303 156 R C -2.165 174.253 176.300 0.197 0.000 1.013 156 R CA -0.868 55.343 56.100 0.184 0.000 1.026 156 R CB 0.388 30.814 30.300 0.211 0.000 0.948 156 R HN 0.312 nan 8.270 nan 0.000 0.417 157 P HA -0.013 nan 4.420 nan 0.000 0.272 157 P C -0.598 176.761 177.300 0.099 0.000 1.230 157 P CA 0.048 63.220 63.100 0.120 0.000 0.788 157 P CB 0.756 32.503 31.700 0.079 0.000 0.949 158 S N -1.745 114.009 115.700 0.090 0.000 3.476 158 S HA -0.119 4.351 4.470 -0.000 0.000 0.309 158 S C 1.016 175.634 174.600 0.029 0.000 1.222 158 S CA 0.902 59.132 58.200 0.051 0.000 0.922 158 S CB -2.072 61.144 63.200 0.027 0.000 1.023 158 S HN 0.367 nan 8.310 nan 0.000 0.591 159 V N -0.969 118.992 119.914 0.079 0.000 2.543 159 V HA 0.244 4.364 4.120 -0.000 0.000 0.232 159 V C 0.838 176.869 176.094 -0.104 0.000 1.087 159 V CA 0.998 63.256 62.300 -0.069 0.000 1.113 159 V CB -0.184 31.562 31.823 -0.129 0.000 0.779 159 V HN 0.472 nan 8.190 nan 0.000 0.495 160 F N 1.718 121.682 119.950 0.024 0.000 2.445 160 F HA 0.490 5.017 4.527 -0.000 0.000 0.359 160 F C 0.802 176.612 175.800 0.018 0.000 1.101 160 F CA -0.655 57.358 58.000 0.021 0.000 1.177 160 F CB -0.129 38.882 39.000 0.019 0.000 1.110 160 F HN 0.060 nan 8.300 nan 0.000 0.522 161 K N 5.631 126.107 120.400 0.126 0.000 2.436 161 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 161 K C -2.333 174.328 176.600 0.102 0.000 1.044 161 K CA -1.570 54.768 56.287 0.086 0.000 1.028 161 K CB -1.237 31.288 32.500 0.042 0.000 0.919 161 K HN 0.469 nan 8.250 nan 0.000 0.474 162 P HA 0.097 nan 4.420 nan 0.000 0.271 162 P C -0.258 177.076 177.300 0.057 0.000 1.238 162 P CA -0.495 62.647 63.100 0.069 0.000 0.794 162 P CB 0.396 32.130 31.700 0.056 0.000 0.959 163 L N -0.432 120.820 121.223 0.049 0.000 2.395 163 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 163 L C 1.388 178.278 176.870 0.034 0.000 1.133 163 L CA -0.440 54.423 54.840 0.039 0.000 0.812 163 L CB 0.122 42.202 42.059 0.034 0.000 1.125 163 L HN 0.498 nan 8.230 nan 0.000 0.452 164 E N 1.655 121.873 120.200 0.029 0.000 2.349 164 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 164 E C 0.411 177.024 176.600 0.023 0.000 1.064 164 E CA -0.012 56.403 56.400 0.025 0.000 0.886 164 E CB 1.039 30.752 29.700 0.021 0.000 1.036 164 E HN 1.010 nan 8.360 nan 0.000 0.413 165 G N -0.865 107.948 108.800 0.021 0.000 2.787 165 G HA2 0.363 4.323 3.960 -0.000 0.000 0.685 165 G HA3 0.363 4.323 3.960 -0.000 0.000 0.685 165 G C 0.626 175.539 174.900 0.021 0.000 1.437 165 G CA -0.048 45.063 45.100 0.019 0.000 0.872 165 G HN 1.930 nan 8.290 nan 0.000 0.566 166 A N -0.105 122.726 122.820 0.019 0.000 2.267 166 A HA 1.003 5.323 4.320 -0.000 0.000 0.276 166 A C 1.276 178.871 177.584 0.017 0.000 1.336 166 A CA 1.021 53.069 52.037 0.019 0.000 0.815 166 A CB 0.387 19.397 19.000 0.017 0.000 1.256 166 A HN 2.801 nan 8.150 nan 0.000 0.512 167 G N -3.214 105.596 108.800 0.017 0.000 2.547 167 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 167 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 167 G C -1.024 173.885 174.900 0.015 0.000 1.471 167 G CA 0.088 45.197 45.100 0.016 0.000 0.798 167 G HN 0.961 nan 8.290 nan 0.000 0.504 168 S N 2.286 117.994 115.700 0.013 0.000 2.062 168 S HA 0.402 4.872 4.470 -0.000 0.000 0.163 168 S C -2.282 172.326 174.600 0.014 0.000 1.612 168 S CA -0.696 57.511 58.200 0.013 0.000 1.251 168 S CB 0.977 64.183 63.200 0.011 0.000 1.174 168 S HN 0.624 nan 8.310 nan 0.000 0.428 169 P HA 0.053 nan 4.420 nan 0.000 0.264 169 P C -0.090 177.221 177.300 0.018 0.000 1.193 169 P CA -0.157 62.953 63.100 0.017 0.000 0.763 169 P CB 0.460 32.171 31.700 0.018 0.000 0.810 170 V N 4.286 124.212 119.914 0.019 0.000 2.500 170 V HA -0.089 4.031 4.120 -0.000 0.000 0.267 170 V C 0.932 177.042 176.094 0.027 0.000 0.977 170 V CA 0.313 62.626 62.300 0.023 0.000 1.151 170 V CB -0.782 31.058 31.823 0.028 0.000 1.013 170 V HN 0.257 nan 8.190 nan 0.000 0.467 171 V N 5.982 125.910 119.914 0.024 0.000 2.432 171 V HA 0.515 4.635 4.120 -0.000 0.000 0.275 171 V C 0.494 176.604 176.094 0.027 0.000 1.043 171 V CA 0.088 62.403 62.300 0.026 0.000 0.925 171 V CB 1.646 33.483 31.823 0.023 0.000 0.985 171 V HN 1.032 nan 8.190 nan 0.000 0.466 172 S N 4.630 120.350 115.700 0.034 0.000 2.634 172 S HA 0.644 5.114 4.470 -0.000 0.000 0.296 172 S C -0.905 173.714 174.600 0.032 0.000 1.104 172 S CA -1.090 57.130 58.200 0.033 0.000 0.920 172 S CB 2.077 65.302 63.200 0.041 0.000 1.111 172 S HN 0.611 nan 8.310 nan 0.000 0.493 173 N N 0.099 118.814 118.700 0.025 0.000 2.319 173 N HA 0.708 5.448 4.740 -0.000 0.000 0.305 173 N C -1.322 174.199 175.510 0.017 0.000 1.103 173 N CA -0.527 52.535 53.050 0.020 0.000 0.815 173 N CB 2.129 40.624 38.487 0.014 0.000 1.288 173 N HN 0.853 nan 8.380 nan 0.000 0.493 174 V N -1.285 118.636 119.914 0.013 0.000 2.891 174 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 174 V C -1.063 175.028 176.094 -0.005 0.000 1.171 174 V CA -1.009 61.294 62.300 0.006 0.000 0.943 174 V CB 2.258 34.090 31.823 0.014 0.000 1.037 174 V HN 0.438 nan 8.190 nan 0.000 0.427 175 D N 3.424 123.819 120.400 -0.008 0.000 2.389 175 D HA 0.534 5.174 4.640 -0.000 0.000 0.247 175 D C 0.669 176.954 176.300 -0.026 0.000 1.128 175 D CA 0.716 54.707 54.000 -0.015 0.000 0.884 175 D CB 2.007 42.800 40.800 -0.012 0.000 1.194 175 D HN 1.170 nan 8.370 nan 0.000 0.441 176 A N 3.734 126.530 122.820 -0.040 0.000 2.483 176 A HA 0.285 4.605 4.320 -0.000 0.000 0.238 176 A C -2.013 175.546 177.584 -0.042 0.000 1.070 176 A CA -0.929 51.073 52.037 -0.059 0.000 0.770 176 A CB -0.308 18.640 19.000 -0.088 0.000 1.008 176 A HN 0.334 nan 8.150 nan 0.000 0.497 177 P HA 0.028 nan 4.420 nan 0.000 0.258 177 P C -0.144 177.139 177.300 -0.029 0.000 1.172 177 P CA 0.473 63.555 63.100 -0.030 0.000 0.762 177 P CB 0.307 31.990 31.700 -0.028 0.000 0.764 178 S N 2.504 118.191 115.700 -0.022 0.000 3.806 178 S HA 0.137 4.606 4.470 -0.000 0.000 0.218 178 S C 0.167 174.756 174.600 -0.019 0.000 1.146 178 S CA -0.120 58.069 58.200 -0.019 0.000 1.030 178 S CB -0.887 62.304 63.200 -0.014 0.000 1.617 178 S HN 0.163 nan 8.310 nan 0.000 0.487 179 V N 3.054 122.954 119.914 -0.024 0.000 2.443 179 V HA 0.314 4.434 4.120 -0.000 0.000 0.293 179 V C -0.026 176.052 176.094 -0.025 0.000 1.021 179 V CA -1.068 61.219 62.300 -0.023 0.000 0.848 179 V CB 1.649 33.458 31.823 -0.023 0.000 0.998 179 V HN 0.294 nan 8.190 nan 0.000 0.424 180 Q N 2.743 122.530 119.800 -0.020 0.000 2.276 180 Q HA 0.118 4.458 4.340 -0.000 0.000 0.267 180 Q C 0.733 176.718 176.000 -0.025 0.000 1.135 180 Q CA 0.527 56.318 55.803 -0.021 0.000 0.910 180 Q CB 0.905 29.634 28.738 -0.016 0.000 1.271 180 Q HN 0.967 nan 8.270 nan 0.000 0.417 181 S N 3.461 119.141 115.700 -0.034 0.000 2.593 181 S HA -0.134 4.336 4.470 -0.000 0.000 0.303 181 S C 0.799 175.381 174.600 -0.029 0.000 1.267 181 S CA 0.418 58.593 58.200 -0.041 0.000 1.047 181 S CB 0.397 63.564 63.200 -0.056 0.000 0.777 181 S HN 0.618 nan 8.310 nan 0.000 0.498 182 R N 2.021 122.505 120.500 -0.026 0.000 2.356 182 R HA 0.175 4.515 4.340 -0.000 0.000 0.234 182 R C 0.368 176.657 176.300 -0.019 0.000 0.929 182 R CA 0.153 56.242 56.100 -0.017 0.000 1.084 182 R CB 0.196 30.489 30.300 -0.011 0.000 1.105 182 R HN 0.696 nan 8.270 nan 0.000 0.515 183 S N -0.904 114.779 115.700 -0.029 0.000 2.806 183 S HA 0.513 4.983 4.470 -0.000 0.000 0.315 183 S C -0.762 173.818 174.600 -0.034 0.000 1.127 183 S CA -0.931 57.251 58.200 -0.030 0.000 0.918 183 S CB 2.029 65.211 63.200 -0.030 0.000 1.240 183 S HN -0.071 nan 8.310 nan 0.000 0.552 184 Q N 1.284 121.064 119.800 -0.032 0.000 2.709 184 Q HA 0.372 4.712 4.340 -0.000 0.000 0.232 184 Q C -1.691 174.289 176.000 -0.033 0.000 0.856 184 Q CA -0.214 55.572 55.803 -0.028 0.000 0.788 184 Q CB 0.611 29.338 28.738 -0.019 0.000 1.386 184 Q HN 0.699 nan 8.270 nan 0.000 0.453 185 N N 3.234 121.911 118.700 -0.038 0.000 2.356 185 N HA 0.010 4.750 4.740 -0.000 0.000 0.252 185 N C 0.043 175.530 175.510 -0.039 0.000 1.241 185 N CA 0.436 53.452 53.050 -0.056 0.000 0.861 185 N CB 0.700 39.153 38.487 -0.055 0.000 1.075 185 N HN 0.487 nan 8.380 nan 0.000 0.461 186 K N 1.133 121.496 120.400 -0.062 0.000 3.169 186 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 186 K C -0.235 176.348 176.600 -0.028 0.000 0.992 186 K CA -0.328 55.942 56.287 -0.028 0.000 1.643 186 K CB -0.133 32.352 32.500 -0.025 0.000 2.979 186 K HN 0.396 nan 8.250 nan 0.000 0.905 187 D N 1.040 121.437 120.400 -0.005 0.000 2.302 187 D HA 0.165 4.805 4.640 -0.000 0.000 0.248 187 D C 0.245 176.535 176.300 -0.016 0.000 1.094 187 D CA -0.049 53.989 54.000 0.063 0.000 0.897 187 D CB 0.184 41.037 40.800 0.089 0.000 1.200 187 D HN 0.103 nan 8.370 nan 0.000 0.429 188 Y N 0.094 120.409 120.300 0.026 0.000 2.536 188 Y HA 0.208 4.758 4.550 -0.000 0.000 0.354 188 Y C 1.285 177.196 175.900 0.017 0.000 1.266 188 Y CA 0.197 58.310 58.100 0.022 0.000 1.494 188 Y CB -0.182 38.294 38.460 0.025 0.000 1.355 188 Y HN 0.262 nan 8.280 nan 0.000 0.683 189 V N 0.000 120.023 119.914 0.182 0.000 2.409 189 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 189 V CA 0.000 62.359 62.300 0.099 0.000 1.235 189 V CB 0.000 31.853 31.823 0.049 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556