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 1vdm_1_L DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGXXXXGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EKE 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 D N 0.991 121.380 120.400 -0.020 0.000 2.182 2 D HA 0.007 4.647 4.640 -0.000 0.000 0.201 2 D C -0.191 176.064 176.300 -0.074 0.000 0.986 2 D CA 1.608 55.590 54.000 -0.029 0.000 0.847 2 D CB 0.246 41.022 40.800 -0.040 0.000 0.942 2 D HN 0.206 nan 8.370 nan 0.000 0.467 3 K N -0.635 119.678 120.400 -0.145 0.000 2.400 3 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 3 K C -1.163 175.206 176.600 -0.385 0.000 0.995 3 K CA -0.922 55.145 56.287 -0.367 0.000 0.840 3 K CB 3.232 35.232 32.500 -0.834 0.000 1.293 3 K HN -0.334 nan 8.250 nan 0.000 0.445 4 V N 2.550 122.147 119.914 -0.528 0.000 2.357 4 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 4 V C -1.320 174.350 176.094 -0.707 0.000 1.018 4 V CA -0.713 61.324 62.300 -0.440 0.000 0.841 4 V CB 0.390 31.995 31.823 -0.363 0.000 0.991 4 V HN 0.577 nan 8.190 nan 0.000 0.437 5 Y N 5.095 125.144 120.300 -0.417 0.000 2.880 5 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 5 Y C 0.414 176.098 175.900 -0.359 0.000 1.156 5 Y CA -0.804 57.012 58.100 -0.473 0.000 1.348 5 Y CB 0.202 38.345 38.460 -0.530 0.000 1.280 5 Y HN 0.446 nan 8.280 nan 0.000 0.516 6 L N 2.897 123.875 121.223 -0.409 0.000 2.490 6 L HA 0.110 4.450 4.340 -0.000 0.000 0.274 6 L C 1.041 177.765 176.870 -0.243 0.000 1.201 6 L CA -0.077 54.527 54.840 -0.393 0.000 0.869 6 L CB 0.386 42.053 42.059 -0.653 0.000 1.123 6 L HN 0.553 nan 8.230 nan 0.000 0.484 7 T N -1.985 112.521 114.554 -0.081 0.000 2.847 7 T HA 0.121 4.470 4.350 -0.000 0.000 0.279 7 T C 0.859 175.579 174.700 0.034 0.000 0.984 7 T CA -0.495 61.618 62.100 0.021 0.000 0.988 7 T CB 0.750 69.743 68.868 0.209 0.000 1.040 7 T HN 0.551 nan 8.240 nan 0.000 0.528 8 W N -0.718 120.693 121.300 0.185 0.000 2.358 8 W HA 0.041 4.701 4.660 -0.000 0.000 0.303 8 W C 2.173 178.831 176.519 0.231 0.000 1.208 8 W CA 0.350 57.818 57.345 0.204 0.000 1.274 8 W CB -0.384 29.195 29.460 0.198 0.000 1.138 8 W HN 0.878 nan 8.180 nan 0.000 0.515 9 W N 1.216 122.713 121.300 0.328 0.000 2.358 9 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 9 W C 2.235 178.887 176.519 0.222 0.000 1.208 9 W CA 2.075 59.566 57.345 0.243 0.000 1.274 9 W CB -0.587 28.989 29.460 0.193 0.000 1.138 9 W HN -0.070 nan 8.180 nan 0.000 0.515 10 Q N -0.257 119.652 119.800 0.182 0.000 2.061 10 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 10 Q C 2.134 178.180 176.000 0.076 0.000 0.984 10 Q CA 2.247 58.049 55.803 -0.002 0.000 0.846 10 Q CB -0.776 28.038 28.738 0.127 0.000 0.902 10 Q HN 0.233 nan 8.270 nan 0.000 0.421 11 V N 1.560 121.549 119.914 0.125 0.000 2.343 11 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 11 V C 1.686 177.876 176.094 0.161 0.000 1.051 11 V CA 1.891 64.330 62.300 0.230 0.000 1.036 11 V CB -0.504 31.480 31.823 0.268 0.000 0.654 11 V HN 0.324 nan 8.190 nan 0.000 0.451 12 D N -0.179 120.272 120.400 0.085 0.000 2.117 12 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 12 D C 2.440 178.650 176.300 -0.150 0.000 0.987 12 D CA 0.991 54.959 54.000 -0.052 0.000 0.829 12 D CB -0.222 40.569 40.800 -0.014 0.000 0.961 12 D HN 0.251 nan 8.370 nan 0.000 0.460 13 R N 0.797 121.149 120.500 -0.247 0.000 2.081 13 R HA 0.003 4.342 4.340 -0.000 0.000 0.235 13 R C 2.199 178.464 176.300 -0.058 0.000 1.131 13 R CA 0.950 56.936 56.100 -0.191 0.000 0.960 13 R CB -0.994 28.972 30.300 -0.557 0.000 0.856 13 R HN 0.140 nan 8.270 nan 0.000 0.436 14 A N 1.303 124.098 122.820 -0.041 0.000 1.883 14 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 14 A C 2.364 179.959 177.584 0.019 0.000 1.186 14 A CA 1.415 53.433 52.037 -0.031 0.000 0.624 14 A CB -0.599 18.467 19.000 0.111 0.000 0.822 14 A HN 0.202 nan 8.150 nan 0.000 0.444 15 I N -1.793 118.797 120.570 0.033 0.000 2.163 15 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 15 I C 2.279 178.413 176.117 0.028 0.000 1.085 15 I CA 1.341 62.642 61.300 0.002 0.000 1.347 15 I CB -0.375 37.586 38.000 -0.065 0.000 1.044 15 I HN 0.278 nan 8.210 nan 0.000 0.408 16 F N 0.960 120.906 119.950 -0.007 0.000 2.126 16 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 16 F C 2.567 178.345 175.800 -0.036 0.000 1.096 16 F CA 1.188 59.176 58.000 -0.019 0.000 1.255 16 F CB -1.169 37.817 39.000 -0.023 0.000 0.997 16 F HN 0.028 nan 8.300 nan 0.000 0.479 17 A N 0.013 122.920 122.820 0.146 0.000 1.877 17 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 17 A C 2.344 179.940 177.584 0.019 0.000 1.186 17 A CA 1.528 53.589 52.037 0.041 0.000 0.620 17 A CB -1.104 17.880 19.000 -0.027 0.000 0.822 17 A HN 0.367 nan 8.150 nan 0.000 0.443 18 L N -0.777 120.455 121.223 0.014 0.000 2.017 18 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 18 L C 3.138 179.973 176.870 -0.058 0.000 1.073 18 L CA 1.084 55.911 54.840 -0.021 0.000 0.745 18 L CB -0.608 41.449 42.059 -0.004 0.000 0.894 18 L HN 0.443 nan 8.230 nan 0.000 0.432 19 A N -0.119 122.703 122.820 0.003 0.000 1.917 19 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 19 A C 2.175 179.756 177.584 -0.005 0.000 1.182 19 A CA 2.156 54.199 52.037 0.010 0.000 0.633 19 A CB -0.569 18.492 19.000 0.101 0.000 0.819 19 A HN 0.420 nan 8.150 nan 0.000 0.448 20 E N -0.480 119.731 120.200 0.018 0.000 2.110 20 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 20 E C 1.954 178.546 176.600 -0.013 0.000 0.988 20 E CA 1.318 57.719 56.400 0.002 0.000 0.804 20 E CB 0.055 29.757 29.700 0.003 0.000 0.745 20 E HN 0.351 nan 8.360 nan 0.000 0.458 21 K N -0.061 120.321 120.400 -0.030 0.000 2.155 21 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 21 K C 2.076 178.616 176.600 -0.100 0.000 1.052 21 K CA 0.652 56.931 56.287 -0.013 0.000 0.948 21 K CB -0.156 32.384 32.500 0.067 0.000 0.728 21 K HN 0.251 nan 8.250 nan 0.000 0.448 22 L N 0.514 121.595 121.223 -0.236 0.000 2.217 22 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 22 L C 2.402 179.259 176.870 -0.023 0.000 1.107 22 L CA 0.678 55.380 54.840 -0.230 0.000 0.783 22 L CB -0.277 41.638 42.059 -0.241 0.000 0.919 22 L HN 0.097 nan 8.230 nan 0.000 0.442 23 R N -0.104 120.384 120.500 -0.021 0.000 2.139 23 R HA -0.209 4.130 4.340 -0.000 0.000 0.243 23 R C 2.125 178.438 176.300 0.022 0.000 1.145 23 R CA 1.204 57.303 56.100 -0.000 0.000 0.976 23 R CB -0.262 30.035 30.300 -0.005 0.000 0.866 23 R HN 0.370 nan 8.270 nan 0.000 0.449 24 E N 0.066 120.296 120.200 0.050 0.000 2.152 24 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 24 E C 1.522 178.195 176.600 0.122 0.000 0.983 24 E CA 0.860 57.305 56.400 0.075 0.000 0.818 24 E CB -0.048 29.707 29.700 0.093 0.000 0.758 24 E HN 0.326 nan 8.360 nan 0.000 0.467 25 Y N 1.608 121.912 120.300 0.007 0.000 2.373 25 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 25 Y C 0.051 175.953 175.900 0.003 0.000 1.129 25 Y CA 1.127 59.241 58.100 0.024 0.000 1.226 25 Y CB 0.136 38.615 38.460 0.032 0.000 1.000 25 Y HN -0.156 nan 8.280 nan 0.000 0.549 26 K N 0.622 120.974 120.400 -0.079 0.000 4.868 26 K HA -0.170 4.150 4.320 -0.000 0.000 0.314 26 K C -2.804 173.615 176.600 -0.301 0.000 0.932 26 K CA 0.293 56.485 56.287 -0.159 0.000 0.998 26 K CB -1.293 31.121 32.500 -0.144 0.000 1.704 26 K HN 0.271 nan 8.250 nan 0.000 0.426 27 P HA 0.087 nan 4.420 nan 0.000 0.279 27 P C 0.073 177.323 177.300 -0.083 0.000 1.239 27 P CA -0.330 62.701 63.100 -0.115 0.000 0.789 27 P CB 0.764 32.516 31.700 0.087 0.000 0.933 28 D N 0.519 120.876 120.400 -0.071 0.000 2.259 28 D HA 0.054 4.694 4.640 -0.000 0.000 0.216 28 D C 0.333 176.629 176.300 -0.008 0.000 0.961 28 D CA 1.266 55.240 54.000 -0.043 0.000 0.878 28 D CB 0.308 41.081 40.800 -0.045 0.000 1.009 28 D HN 0.090 nan 8.370 nan 0.000 0.490 29 V N 0.987 120.909 119.914 0.014 0.000 2.925 29 V HA 0.403 4.522 4.120 -0.000 0.000 0.311 29 V C -0.442 175.678 176.094 0.042 0.000 1.104 29 V CA -0.824 61.492 62.300 0.026 0.000 0.954 29 V CB 3.047 34.886 31.823 0.027 0.000 1.022 29 V HN -0.116 nan 8.190 nan 0.000 0.427 30 I N 4.049 124.639 120.570 0.033 0.000 2.378 30 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 30 I C -0.829 175.303 176.117 0.025 0.000 0.992 30 I CA -0.424 60.896 61.300 0.033 0.000 1.154 30 I CB 1.739 39.752 38.000 0.021 0.000 1.315 30 I HN 0.437 nan 8.210 nan 0.000 0.448 31 I N 5.828 126.414 120.570 0.027 0.000 2.359 31 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 31 I C 0.613 176.733 176.117 0.006 0.000 1.018 31 I CA -0.427 60.884 61.300 0.019 0.000 1.173 31 I CB 1.375 39.391 38.000 0.027 0.000 1.326 31 I HN 0.588 nan 8.210 nan 0.000 0.462 32 G N 5.886 114.680 108.800 -0.010 0.000 2.325 32 G HA2 0.482 4.442 3.960 -0.000 0.000 0.298 32 G HA3 0.482 4.442 3.960 -0.000 0.000 0.298 32 G C -0.194 174.688 174.900 -0.029 0.000 1.134 32 G CA -0.298 44.784 45.100 -0.030 0.000 0.876 32 G HN 0.339 nan 8.290 nan 0.000 0.452 33 V N 1.705 121.603 119.914 -0.027 0.000 2.649 33 V HA 0.517 4.637 4.120 -0.000 0.000 0.292 33 V C 0.945 177.014 176.094 -0.041 0.000 1.055 33 V CA -0.448 61.839 62.300 -0.020 0.000 1.023 33 V CB 1.122 32.942 31.823 -0.004 0.000 0.992 33 V HN 0.968 nan 8.190 nan 0.000 0.480 34 A N 4.518 127.322 122.820 -0.028 0.000 2.310 34 A HA 0.623 4.943 4.320 -0.000 0.000 0.299 34 A C 0.762 178.339 177.584 -0.012 0.000 1.147 34 A CA -0.601 51.415 52.037 -0.035 0.000 0.818 34 A CB 0.580 19.566 19.000 -0.024 0.000 1.096 34 A HN 0.899 nan 8.150 nan 0.000 0.495 35 R N 1.898 122.393 120.500 -0.009 0.000 2.334 35 R HA 0.119 4.459 4.340 -0.000 0.000 0.212 35 R C 1.815 178.034 176.300 -0.134 0.000 0.897 35 R CA 0.633 56.702 56.100 -0.052 0.000 1.056 35 R CB 0.327 30.621 30.300 -0.009 0.000 1.046 35 R HN 0.771 nan 8.270 nan 0.000 0.513 36 G N 0.721 109.477 108.800 -0.073 0.000 2.432 36 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 36 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 36 G C 1.294 176.029 174.900 -0.274 0.000 1.135 36 G CA 0.838 45.889 45.100 -0.080 0.000 0.767 36 G HN 0.418 nan 8.290 nan 0.000 0.550 37 G N 0.039 108.721 108.800 -0.197 0.000 2.880 37 G HA2 0.160 4.120 3.960 -0.000 0.000 0.209 37 G HA3 0.160 4.120 3.960 -0.000 0.000 0.209 37 G C 1.614 176.377 174.900 -0.228 0.000 1.157 37 G CA -0.059 44.934 45.100 -0.178 0.000 0.779 37 G HN 0.392 nan 8.290 nan 0.000 0.539 38 L N 0.177 121.232 121.223 -0.280 0.000 1.976 38 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 38 L C 2.805 179.515 176.870 -0.267 0.000 1.071 38 L CA 1.112 55.814 54.840 -0.231 0.000 0.746 38 L CB -0.424 41.510 42.059 -0.208 0.000 0.890 38 L HN 0.177 nan 8.230 nan 0.000 0.432 39 I N -0.198 120.108 120.570 -0.442 0.000 2.163 39 I HA -0.228 3.941 4.170 -0.000 0.000 0.243 39 I C -0.266 175.710 176.117 -0.235 0.000 1.085 39 I CA 1.545 62.629 61.300 -0.359 0.000 1.347 39 I CB -1.605 36.078 38.000 -0.528 0.000 1.044 39 I HN 0.217 nan 8.210 nan 0.000 0.408 40 P HA -0.160 nan 4.420 nan 0.000 0.215 40 P C 1.499 178.760 177.300 -0.066 0.000 1.153 40 P CA 1.800 64.847 63.100 -0.088 0.000 0.853 40 P CB -0.020 31.656 31.700 -0.040 0.000 0.788 41 A N -0.782 121.986 122.820 -0.087 0.000 1.969 41 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 41 A C 2.322 179.884 177.584 -0.037 0.000 1.169 41 A CA 1.491 53.497 52.037 -0.051 0.000 0.635 41 A CB -1.655 17.313 19.000 -0.055 0.000 0.810 41 A HN 0.018 nan 8.150 nan 0.000 0.445 42 V N 0.197 120.078 119.914 -0.055 0.000 2.261 42 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 42 V C 2.695 178.787 176.094 -0.002 0.000 1.047 42 V CA 2.286 64.566 62.300 -0.033 0.000 1.015 42 V CB -0.751 31.040 31.823 -0.054 0.000 0.642 42 V HN 0.546 nan 8.190 nan 0.000 0.446 43 R N -0.362 120.128 120.500 -0.017 0.000 2.073 43 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 43 R C 2.290 178.600 176.300 0.017 0.000 1.134 43 R CA 1.485 57.582 56.100 -0.005 0.000 0.952 43 R CB -0.589 29.673 30.300 -0.063 0.000 0.850 43 R HN 0.408 nan 8.270 nan 0.000 0.433 44 L N 0.519 121.741 121.223 -0.002 0.000 2.191 44 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 44 L C 2.735 179.617 176.870 0.020 0.000 1.103 44 L CA 0.955 55.798 54.840 0.006 0.000 0.769 44 L CB -0.421 41.634 42.059 -0.005 0.000 0.908 44 L HN 0.247 nan 8.230 nan 0.000 0.438 45 S N -0.634 115.084 115.700 0.030 0.000 2.343 45 S HA -0.288 4.182 4.470 -0.000 0.000 0.219 45 S C 2.080 176.724 174.600 0.074 0.000 1.033 45 S CA 1.720 59.945 58.200 0.042 0.000 1.014 45 S CB -0.206 63.017 63.200 0.038 0.000 0.915 45 S HN 0.580 nan 8.310 nan 0.000 0.435 46 H N 1.123 120.192 119.070 -0.001 0.000 2.276 46 H HA 0.103 4.659 4.556 -0.000 0.000 0.301 46 H C 1.989 177.332 175.328 0.025 0.000 1.073 46 H CA 2.187 58.241 56.048 0.009 0.000 1.311 46 H CB -0.704 29.063 29.762 0.009 0.000 1.379 46 H HN 0.442 nan 8.280 nan 0.000 0.494 47 I N 0.288 120.844 120.570 -0.024 0.000 2.145 47 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 47 I C 1.611 177.687 176.117 -0.069 0.000 1.075 47 I CA 1.319 62.593 61.300 -0.044 0.000 1.332 47 I CB -0.335 37.713 38.000 0.081 0.000 1.033 47 I HN 0.234 nan 8.210 nan 0.000 0.410 48 L N 1.070 122.271 121.223 -0.038 0.000 2.713 48 L HA 0.122 4.462 4.340 -0.000 0.000 0.245 48 L C 1.040 177.879 176.870 -0.051 0.000 1.169 48 L CA 0.383 55.202 54.840 -0.035 0.000 0.962 48 L CB -0.808 41.242 42.059 -0.014 0.000 1.161 48 L HN 0.573 nan 8.230 nan 0.000 0.427 49 G N -0.170 108.574 108.800 -0.094 0.000 2.167 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.194 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.194 49 G C 0.054 174.924 174.900 -0.050 0.000 1.027 49 G CA -0.237 44.813 45.100 -0.082 0.000 0.717 49 G HN 0.556 nan 8.290 nan 0.000 0.501 50 D N -0.916 119.460 120.400 -0.041 0.000 2.686 50 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 50 D C 1.107 177.425 176.300 0.031 0.000 1.160 50 D CA 1.452 55.482 54.000 0.049 0.000 0.645 50 D CB -1.183 39.670 40.800 0.088 0.000 1.039 50 D HN 1.366 nan 8.370 nan 0.000 0.423 51 I N -3.067 117.513 120.570 0.017 0.000 2.662 51 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 51 I C -1.617 174.512 176.117 0.020 0.000 1.046 51 I CA -2.015 59.292 61.300 0.012 0.000 1.361 51 I CB 0.444 38.445 38.000 0.003 0.000 1.429 51 I HN -0.217 nan 8.210 nan 0.000 0.558 52 P HA -0.013 nan 4.420 nan 0.000 0.267 52 P C -0.953 176.360 177.300 0.021 0.000 1.195 52 P CA -0.061 63.052 63.100 0.021 0.000 0.773 52 P CB 0.904 32.617 31.700 0.023 0.000 0.837 53 L N 2.473 123.707 121.223 0.019 0.000 2.372 53 L HA 0.430 4.769 4.340 -0.000 0.000 0.274 53 L C -0.330 176.549 176.870 0.015 0.000 0.988 53 L CA -0.406 54.442 54.840 0.014 0.000 0.833 53 L CB 1.286 43.348 42.059 0.004 0.000 1.236 53 L HN 0.241 nan 8.230 nan 0.000 0.410 54 K N 3.588 124.000 120.400 0.020 0.000 2.166 54 K HA 0.822 5.142 4.320 -0.000 0.000 0.245 54 K C -1.272 175.336 176.600 0.013 0.000 0.967 54 K CA -0.979 55.324 56.287 0.027 0.000 0.863 54 K CB 2.506 35.031 32.500 0.043 0.000 1.107 54 K HN 0.397 nan 8.250 nan 0.000 0.436 55 V N 2.333 122.255 119.914 0.012 0.000 2.823 55 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 55 V C -0.696 175.402 176.094 0.007 0.000 1.072 55 V CA -0.951 61.349 62.300 -0.000 0.000 0.937 55 V CB 1.981 33.797 31.823 -0.013 0.000 1.013 55 V HN 0.717 nan 8.190 nan 0.000 0.430 56 I N 2.267 122.837 120.570 0.000 0.000 2.656 56 I HA 0.598 4.767 4.170 -0.000 0.000 0.292 56 I C -2.078 174.037 176.117 -0.004 0.000 1.144 56 I CA -0.227 61.074 61.300 0.002 0.000 1.038 56 I CB 2.239 40.243 38.000 0.007 0.000 1.244 56 I HN 0.695 nan 8.210 nan 0.000 0.420 57 D N 6.643 127.039 120.400 -0.007 0.000 2.549 57 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 57 D C -1.508 174.775 176.300 -0.028 0.000 1.153 57 D CA -0.125 53.869 54.000 -0.010 0.000 0.861 57 D CB 2.270 43.067 40.800 -0.006 0.000 1.207 57 D HN 0.200 nan 8.370 nan 0.000 0.543 58 V N 4.043 123.941 119.914 -0.025 0.000 2.384 58 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 58 V C 0.145 176.189 176.094 -0.084 0.000 1.020 58 V CA -0.678 61.573 62.300 -0.082 0.000 0.850 58 V CB 1.592 33.396 31.823 -0.033 0.000 0.987 58 V HN 0.348 nan 8.190 nan 0.000 0.436 59 K N 3.183 123.430 120.400 -0.254 0.000 2.281 59 K HA 0.771 5.091 4.320 -0.000 0.000 0.242 59 K C -1.426 174.801 176.600 -0.623 0.000 0.971 59 K CA -0.456 55.647 56.287 -0.307 0.000 0.834 59 K CB 1.674 33.939 32.500 -0.393 0.000 1.181 59 K HN 0.403 nan 8.250 nan 0.000 0.435 60 F N 1.971 121.617 119.950 -0.506 0.000 2.493 60 F HA 0.434 4.961 4.527 0.000 0.000 0.329 60 F C -0.748 174.782 175.800 -0.450 0.000 1.126 60 F CA -0.470 57.288 58.000 -0.404 0.000 0.937 60 F CB 1.138 40.027 39.000 -0.186 0.000 1.146 60 F HN 0.367 nan 8.300 nan 0.000 0.442 61 Y N 1.468 121.833 120.300 0.108 0.000 2.468 61 Y HA 0.562 5.112 4.550 -0.000 0.000 0.342 61 Y C 0.135 176.077 175.900 0.071 0.000 1.021 61 Y CA -1.290 56.852 58.100 0.070 0.000 1.079 61 Y CB 1.918 40.391 38.460 0.023 0.000 1.226 61 Y HN 0.400 nan 8.280 nan 0.000 0.460 62 K N 0.489 121.022 120.400 0.221 0.000 2.148 62 K HA 0.587 4.907 4.320 -0.000 0.000 0.239 62 K C 0.297 176.957 176.600 0.099 0.000 1.018 62 K CA -0.258 56.106 56.287 0.129 0.000 0.923 62 K CB 0.653 33.208 32.500 0.091 0.000 1.117 62 K HN 0.812 nan 8.250 nan 0.000 0.477 69 E N -0.038 120.206 120.200 0.073 0.000 2.415 69 E HA 0.419 4.769 4.350 -0.000 0.000 0.302 69 E C -1.308 175.384 176.600 0.155 0.000 0.907 69 E CA -0.548 55.923 56.400 0.119 0.000 0.798 69 E CB 1.429 31.201 29.700 0.120 0.000 1.315 69 E HN 0.416 nan 8.360 nan 0.000 0.396 70 K N 3.408 123.883 120.400 0.124 0.000 2.350 70 K HA 0.570 4.890 4.320 -0.000 0.000 0.241 70 K C -2.582 173.921 176.600 -0.163 0.000 0.994 70 K CA -2.190 54.128 56.287 0.051 0.000 0.839 70 K CB 2.187 34.698 32.500 0.019 0.000 1.244 70 K HN 0.347 nan 8.250 nan 0.000 0.443 71 P HA 0.179 nan 4.420 nan 0.000 0.284 71 P C -0.962 176.092 177.300 -0.411 0.000 1.253 71 P CA -0.407 62.205 63.100 -0.814 0.000 0.800 71 P CB 1.078 32.346 31.700 -0.720 0.000 0.961 72 V N 4.841 124.503 119.914 -0.419 0.000 2.482 72 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 72 V C 0.617 176.613 176.094 -0.163 0.000 1.026 72 V CA -0.575 61.620 62.300 -0.175 0.000 0.856 72 V CB 1.672 33.497 31.823 0.003 0.000 1.001 72 V HN 0.445 nan 8.190 nan 0.000 0.424 73 I N 4.233 124.743 120.570 -0.101 0.000 2.349 73 I HA 0.033 4.203 4.170 -0.000 0.000 0.302 73 I C 1.681 177.780 176.117 -0.029 0.000 1.180 73 I CA 0.243 61.501 61.300 -0.070 0.000 1.405 73 I CB 0.563 38.534 38.000 -0.048 0.000 1.474 73 I HN 0.687 nan 8.210 nan 0.000 0.632 74 T N 5.920 120.459 114.554 -0.024 0.000 2.849 74 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 74 T C 0.870 175.574 174.700 0.007 0.000 1.066 74 T CA 1.285 63.391 62.100 0.009 0.000 1.130 74 T CB -0.071 68.808 68.868 0.019 0.000 0.864 74 T HN 0.376 nan 8.240 nan 0.000 0.481 75 I N 2.266 122.835 120.570 -0.001 0.000 2.560 75 I HA 0.263 4.433 4.170 -0.000 0.000 0.278 75 I C -2.568 173.554 176.117 0.007 0.000 1.089 75 I CA -2.208 59.095 61.300 0.005 0.000 1.086 75 I CB 2.565 40.566 38.000 0.002 0.000 1.202 75 I HN -0.087 nan 8.210 nan 0.000 0.471 76 P HA 0.237 nan 4.420 nan 0.000 0.272 76 P C -0.283 177.041 177.300 0.039 0.000 1.240 76 P CA -0.119 62.993 63.100 0.021 0.000 0.791 76 P CB 1.383 33.097 31.700 0.023 0.000 0.978 77 I N 0.982 121.574 120.570 0.037 0.000 2.474 77 I HA 0.105 4.274 4.170 -0.000 0.000 0.287 77 I C 1.065 177.230 176.117 0.080 0.000 1.048 77 I CA -0.335 60.997 61.300 0.053 0.000 1.383 77 I CB -0.025 37.994 38.000 0.031 0.000 1.412 77 I HN 0.443 nan 8.210 nan 0.000 0.531 78 H N 4.933 124.003 119.070 -0.001 0.000 2.620 78 H HA 0.534 5.090 4.556 -0.000 0.000 0.313 78 H C 0.351 175.679 175.328 0.000 0.000 1.075 78 H CA 0.990 57.038 56.048 -0.001 0.000 1.397 78 H CB 0.607 30.367 29.762 -0.002 0.000 1.446 78 H HN 0.816 nan 8.280 nan 0.000 0.493 79 G N 4.284 112.816 108.800 -0.447 0.000 2.568 79 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.222 79 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.222 79 G C -1.130 173.691 174.900 -0.131 0.000 1.321 79 G CA -0.187 44.734 45.100 -0.298 0.000 0.893 79 G HN 0.978 nan 8.290 nan 0.000 0.569 80 D N -0.684 119.666 120.400 -0.084 0.000 2.527 80 D HA 0.553 5.193 4.640 -0.000 0.000 0.233 80 D C 0.379 176.664 176.300 -0.025 0.000 1.063 80 D CA -0.858 53.115 54.000 -0.046 0.000 0.880 80 D CB 1.529 42.304 40.800 -0.041 0.000 1.457 80 D HN 0.657 nan 8.370 nan 0.000 0.475 81 L N 0.626 121.842 121.223 -0.011 0.000 3.154 81 L HA 0.239 4.579 4.340 -0.000 0.000 0.266 81 L C 0.456 177.327 176.870 0.002 0.000 1.300 81 L CA -0.573 54.267 54.840 0.000 0.000 1.028 81 L CB -0.006 42.060 42.059 0.012 0.000 1.412 81 L HN 0.082 nan 8.230 nan 0.000 0.564 82 K N 0.675 121.073 120.400 -0.004 0.000 2.412 82 K HA -0.002 4.317 4.320 -0.000 0.000 0.281 82 K C 0.322 176.920 176.600 -0.003 0.000 1.027 82 K CA 0.072 56.357 56.287 -0.003 0.000 0.989 82 K CB 0.421 32.917 32.500 -0.007 0.000 0.935 82 K HN 0.049 nan 8.250 nan 0.000 0.475 83 D N 1.232 121.631 120.400 -0.000 0.000 3.039 83 D HA -0.185 4.455 4.640 -0.000 0.000 0.222 83 D C -0.996 175.298 176.300 -0.010 0.000 1.179 83 D CA 1.427 55.425 54.000 -0.004 0.000 0.880 83 D CB -0.329 40.466 40.800 -0.007 0.000 1.115 83 D HN 0.430 nan 8.370 nan 0.000 0.416 84 K N 0.128 120.525 120.400 -0.005 0.000 2.156 84 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 84 K C 0.076 176.673 176.600 -0.005 0.000 0.950 84 K CA -0.814 55.465 56.287 -0.013 0.000 0.849 84 K CB 1.444 33.941 32.500 -0.005 0.000 1.100 84 K HN -0.018 nan 8.250 nan 0.000 0.434 85 R N 1.703 122.176 120.500 -0.045 0.000 2.210 85 R HA 0.230 4.570 4.340 -0.000 0.000 0.338 85 R C -0.423 175.910 176.300 0.055 0.000 1.062 85 R CA -0.426 55.645 56.100 -0.048 0.000 0.902 85 R CB 0.721 30.811 30.300 -0.351 0.000 1.050 85 R HN 0.265 nan 8.270 nan 0.000 0.461 86 V N 3.776 123.793 119.914 0.172 0.000 2.716 86 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 86 V C 0.007 176.249 176.094 0.247 0.000 1.053 86 V CA -0.692 61.709 62.300 0.168 0.000 0.984 86 V CB 2.120 34.006 31.823 0.106 0.000 1.021 86 V HN 0.400 nan 8.190 nan 0.000 0.467 87 V N 4.984 124.998 119.914 0.167 0.000 2.488 87 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 87 V C -0.342 175.794 176.094 0.070 0.000 1.027 87 V CA -0.310 62.065 62.300 0.125 0.000 0.862 87 V CB 1.583 33.482 31.823 0.126 0.000 1.008 87 V HN 0.655 nan 8.190 nan 0.000 0.428 88 I N 5.044 125.649 120.570 0.058 0.000 2.371 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 88 I C -0.298 175.842 176.117 0.038 0.000 1.028 88 I CA -0.454 60.872 61.300 0.042 0.000 1.345 88 I CB 1.523 39.547 38.000 0.040 0.000 1.407 88 I HN 0.262 nan 8.210 nan 0.000 0.501 89 V N 5.632 125.560 119.914 0.023 0.000 2.459 89 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 89 V C -0.377 175.719 176.094 0.003 0.000 1.029 89 V CA -0.397 61.913 62.300 0.017 0.000 0.874 89 V CB 1.828 33.651 31.823 -0.000 0.000 0.985 89 V HN 0.674 nan 8.190 nan 0.000 0.438 90 D N 1.604 122.013 120.400 0.015 0.000 2.570 90 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 90 D C 0.086 176.387 176.300 0.001 0.000 1.178 90 D CA -0.350 53.647 54.000 -0.005 0.000 0.881 90 D CB 2.653 43.459 40.800 0.011 0.000 1.453 90 D HN 0.582 nan 8.370 nan 0.000 0.447 91 D N 0.090 120.449 120.400 -0.068 0.000 2.120 91 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 91 D C 0.756 177.072 176.300 0.028 0.000 0.972 91 D CA 0.685 54.585 54.000 -0.166 0.000 0.837 91 D CB 0.244 40.627 40.800 -0.695 0.000 0.989 91 D HN 0.063 nan 8.370 nan 0.000 0.469 92 V N -0.728 119.214 119.914 0.046 0.000 2.851 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 92 V C -1.472 174.657 176.094 0.059 0.000 1.129 92 V CA -0.839 61.550 62.300 0.148 0.000 0.932 92 V CB 2.194 34.184 31.823 0.278 0.000 1.024 92 V HN 0.155 nan 8.190 nan 0.000 0.426 93 S N 4.298 120.009 115.700 0.018 0.000 2.695 93 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 93 S C 0.387 174.974 174.600 -0.023 0.000 1.203 93 S CA -0.179 58.014 58.200 -0.013 0.000 1.061 93 S CB 0.288 63.459 63.200 -0.048 0.000 1.152 93 S HN 0.956 nan 8.310 nan 0.000 0.495 94 D N 3.031 123.446 120.400 0.026 0.000 2.129 94 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 94 D C 2.089 178.507 176.300 0.197 0.000 0.988 94 D CA 2.194 56.251 54.000 0.094 0.000 0.904 94 D CB -0.389 40.468 40.800 0.096 0.000 1.018 94 D HN 0.583 nan 8.370 nan 0.000 0.444 95 T N -3.567 111.059 114.554 0.119 0.000 2.939 95 T HA 0.314 4.664 4.350 -0.000 0.000 0.254 95 T C 1.719 176.444 174.700 0.042 0.000 1.041 95 T CA 1.376 63.530 62.100 0.089 0.000 1.142 95 T CB 0.268 69.105 68.868 -0.052 0.000 0.874 95 T HN 0.432 nan 8.240 nan 0.000 0.452 96 G N 1.916 110.718 108.800 0.003 0.000 2.201 96 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.212 96 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.212 96 G C 0.891 175.786 174.900 -0.008 0.000 0.994 96 G CA 0.538 45.639 45.100 0.001 0.000 0.644 96 G HN 0.765 nan 8.290 nan 0.000 0.508 97 K N -0.066 120.301 120.400 -0.055 0.000 2.032 97 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 97 K C 2.162 178.804 176.600 0.070 0.000 1.048 97 K CA 2.054 58.315 56.287 -0.044 0.000 0.927 97 K CB -0.896 31.463 32.500 -0.236 0.000 0.712 97 K HN 0.205 nan 8.250 nan 0.000 0.441 98 T N 2.031 116.611 114.554 0.043 0.000 2.684 98 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 98 T C 1.865 176.630 174.700 0.107 0.000 1.036 98 T CA 1.508 63.706 62.100 0.164 0.000 1.148 98 T CB -0.284 68.650 68.868 0.110 0.000 0.863 98 T HN 0.146 nan 8.240 nan 0.000 0.436 99 L N 0.489 121.748 121.223 0.059 0.000 2.141 99 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 99 L C 2.736 179.634 176.870 0.047 0.000 1.094 99 L CA 1.308 56.175 54.840 0.045 0.000 0.763 99 L CB -0.543 41.533 42.059 0.029 0.000 0.908 99 L HN 0.349 nan 8.230 nan 0.000 0.437 100 E N -0.362 119.869 120.200 0.051 0.000 2.085 100 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 100 E C 2.235 178.866 176.600 0.052 0.000 0.994 100 E CA 1.400 57.828 56.400 0.047 0.000 0.801 100 E CB -0.005 29.723 29.700 0.048 0.000 0.743 100 E HN 0.267 nan 8.360 nan 0.000 0.453 101 V N 0.696 120.655 119.914 0.074 0.000 2.237 101 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 101 V C 2.373 178.488 176.094 0.034 0.000 1.046 101 V CA 1.571 63.904 62.300 0.055 0.000 1.007 101 V CB -0.559 31.301 31.823 0.062 0.000 0.638 101 V HN 0.145 nan 8.190 nan 0.000 0.445 102 V N 0.144 120.082 119.914 0.040 0.000 2.370 102 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 102 V C 2.157 178.267 176.094 0.027 0.000 1.068 102 V CA 2.378 64.695 62.300 0.029 0.000 1.061 102 V CB -0.742 31.100 31.823 0.033 0.000 0.656 102 V HN 0.469 nan 8.190 nan 0.000 0.455 103 I N -0.418 120.170 120.570 0.030 0.000 2.202 103 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 103 I C 2.578 178.709 176.117 0.024 0.000 1.091 103 I CA 1.582 62.899 61.300 0.028 0.000 1.368 103 I CB -0.473 37.544 38.000 0.027 0.000 1.058 103 I HN 0.348 nan 8.210 nan 0.000 0.410 104 E N 0.546 120.759 120.200 0.022 0.000 2.058 104 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 104 E C 2.078 178.686 176.600 0.013 0.000 0.997 104 E CA 1.230 57.640 56.400 0.017 0.000 0.801 104 E CB -0.078 29.631 29.700 0.015 0.000 0.746 104 E HN 0.281 nan 8.360 nan 0.000 0.450 105 E N 0.511 120.718 120.200 0.011 0.000 2.085 105 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 105 E C 1.987 178.593 176.600 0.011 0.000 0.994 105 E CA 0.686 57.091 56.400 0.008 0.000 0.801 105 E CB -0.108 29.595 29.700 0.005 0.000 0.743 105 E HN 0.042 nan 8.360 nan 0.000 0.453 106 V N 0.366 120.290 119.914 0.017 0.000 2.548 106 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 106 V C 2.087 178.192 176.094 0.019 0.000 1.055 106 V CA 1.576 63.889 62.300 0.021 0.000 1.065 106 V CB -0.282 31.559 31.823 0.029 0.000 0.681 106 V HN 0.209 nan 8.190 nan 0.000 0.462 107 K N 0.009 120.420 120.400 0.019 0.000 2.148 107 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 107 K C 2.197 178.804 176.600 0.011 0.000 1.050 107 K CA 1.106 57.404 56.287 0.017 0.000 0.942 107 K CB -0.130 32.380 32.500 0.017 0.000 0.724 107 K HN 0.414 nan 8.250 nan 0.000 0.446 108 K N 0.773 121.178 120.400 0.008 0.000 2.097 108 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 108 K C 1.592 178.192 176.600 0.000 0.000 1.049 108 K CA 0.998 57.287 56.287 0.003 0.000 0.933 108 K CB -0.060 32.440 32.500 0.001 0.000 0.717 108 K HN 0.125 nan 8.250 nan 0.000 0.442 109 L N 0.743 121.966 121.223 0.001 0.000 2.675 109 L HA 0.082 4.422 4.340 -0.000 0.000 0.239 109 L C 0.565 177.434 176.870 -0.001 0.000 1.151 109 L CA 0.005 54.843 54.840 -0.004 0.000 0.905 109 L CB -0.905 41.152 42.059 -0.005 0.000 1.057 109 L HN 0.318 nan 8.230 nan 0.000 0.435 110 G N 1.431 110.233 108.800 0.004 0.000 2.363 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.286 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.286 110 G C 0.249 175.156 174.900 0.011 0.000 0.975 110 G CA 0.172 45.276 45.100 0.007 0.000 1.309 110 G HN 0.540 nan 8.290 nan 0.000 0.491 111 A N 0.940 123.772 122.820 0.020 0.000 2.331 111 A HA 0.718 5.038 4.320 -0.000 0.000 0.283 111 A C 1.353 178.957 177.584 0.034 0.000 1.142 111 A CA 0.671 52.725 52.037 0.029 0.000 0.812 111 A CB 0.725 19.750 19.000 0.042 0.000 1.074 111 A HN 0.712 nan 8.150 nan 0.000 0.497 112 K N 0.904 121.323 120.400 0.032 0.000 1.991 112 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 112 K C 0.521 177.154 176.600 0.055 0.000 1.049 112 K CA 2.026 58.332 56.287 0.032 0.000 0.932 112 K CB 0.022 32.532 32.500 0.017 0.000 0.717 112 K HN 0.819 nan 8.250 nan 0.000 0.441 113 E N -0.178 120.075 120.200 0.088 0.000 2.308 113 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 113 E C -1.490 175.218 176.600 0.181 0.000 0.890 113 E CA -0.584 55.900 56.400 0.140 0.000 0.754 113 E CB 1.439 31.261 29.700 0.203 0.000 1.207 113 E HN 0.142 nan 8.360 nan 0.000 0.426 114 I N 3.014 123.664 120.570 0.133 0.000 2.441 114 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 114 I C -0.466 175.687 176.117 0.059 0.000 0.994 114 I CA -0.911 60.454 61.300 0.108 0.000 1.144 114 I CB 1.758 39.797 38.000 0.064 0.000 1.314 114 I HN 0.298 nan 8.210 nan 0.000 0.445 115 K N 5.626 126.043 120.400 0.027 0.000 2.468 115 K HA 0.638 4.958 4.320 -0.000 0.000 0.252 115 K C -1.317 175.292 176.600 0.014 0.000 0.932 115 K CA -0.313 55.929 56.287 -0.076 0.000 0.794 115 K CB 1.942 34.194 32.500 -0.414 0.000 1.241 115 K HN 0.450 nan 8.250 nan 0.000 0.428 116 I N 2.443 123.040 120.570 0.044 0.000 2.412 116 I HA 0.643 4.813 4.170 -0.000 0.000 0.296 116 I C -0.572 175.640 176.117 0.158 0.000 0.987 116 I CA -0.991 60.355 61.300 0.076 0.000 1.180 116 I CB 1.935 39.965 38.000 0.050 0.000 1.340 116 I HN 0.632 nan 8.210 nan 0.000 0.455 117 A N 5.866 128.768 122.820 0.137 0.000 2.375 117 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 117 A C -1.041 176.622 177.584 0.132 0.000 1.066 117 A CA -0.371 51.770 52.037 0.173 0.000 0.722 117 A CB 1.156 20.214 19.000 0.096 0.000 1.206 117 A HN 0.776 nan 8.150 nan 0.000 0.435 118 C N 1.295 120.698 119.300 0.172 0.000 3.044 118 C HA 0.557 5.017 4.460 -0.000 0.000 0.315 118 C C 1.717 176.845 174.990 0.230 0.000 1.320 118 C CA -0.563 58.553 59.018 0.165 0.000 1.582 118 C CB 1.298 29.118 27.740 0.134 0.000 2.039 118 C HN 0.940 nan 8.230 nan 0.000 0.466 119 L N 0.998 122.392 121.223 0.285 0.000 2.102 119 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 119 L C 1.108 178.265 176.870 0.479 0.000 1.076 119 L CA 1.302 56.385 54.840 0.406 0.000 0.761 119 L CB -0.438 41.973 42.059 0.586 0.000 0.921 119 L HN 0.818 nan 8.230 nan 0.000 0.444 120 A N -0.494 122.588 122.820 0.436 0.000 2.387 120 A HA 0.770 5.090 4.320 -0.000 0.000 0.303 120 A C -0.801 176.832 177.584 0.082 0.000 1.145 120 A CA -0.398 51.834 52.037 0.325 0.000 0.801 120 A CB 2.232 21.416 19.000 0.308 0.000 1.342 120 A HN 0.046 nan 8.150 nan 0.000 0.440 121 M N 0.516 120.051 119.600 -0.108 0.000 2.465 121 M HA 0.431 4.911 4.480 -0.000 0.000 0.284 121 M C -2.122 173.972 176.300 -0.343 0.000 1.212 121 M CA -0.315 54.791 55.300 -0.324 0.000 0.910 121 M CB 2.075 34.198 32.600 -0.796 0.000 1.725 121 M HN 0.715 nan 8.290 nan 0.000 0.477 122 K N 3.351 123.514 120.400 -0.396 0.000 2.207 122 K HA 0.456 4.776 4.320 -0.000 0.000 0.255 122 K C -2.218 173.986 176.600 -0.659 0.000 0.941 122 K CA -1.656 54.248 56.287 -0.639 0.000 0.825 122 K CB 1.895 33.872 32.500 -0.872 0.000 1.119 122 K HN 0.320 nan 8.250 nan 0.000 0.430 123 P HA -0.192 nan 4.420 nan 0.000 0.216 123 P C 0.612 177.795 177.300 -0.195 0.000 1.154 123 P CA 1.519 64.397 63.100 -0.370 0.000 0.865 123 P CB -0.034 31.483 31.700 -0.306 0.000 0.789 124 W N -1.537 119.727 121.300 -0.059 0.000 3.077 124 W HA 0.249 4.909 4.660 -0.000 0.000 0.245 124 W C 0.507 176.988 176.519 -0.063 0.000 1.316 124 W CA -0.124 57.187 57.345 -0.056 0.000 1.537 124 W CB -2.137 27.290 29.460 -0.055 0.000 1.131 124 W HN -0.215 nan 8.180 nan 0.000 0.695 125 T N 1.614 116.243 114.554 0.124 0.000 2.937 125 T HA 0.074 4.424 4.350 -0.000 0.000 0.316 125 T C 1.464 176.200 174.700 0.059 0.000 1.079 125 T CA 1.035 63.198 62.100 0.104 0.000 1.131 125 T CB 0.781 69.632 68.868 -0.028 0.000 1.000 125 T HN 0.308 nan 8.240 nan 0.000 0.549 126 S N 2.349 118.078 115.700 0.048 0.000 2.548 126 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 126 S C 0.228 174.834 174.600 0.009 0.000 0.976 126 S CA -0.349 57.867 58.200 0.026 0.000 0.908 126 S CB 0.256 63.468 63.200 0.020 0.000 0.781 126 S HN 0.461 nan 8.310 nan 0.000 0.519 127 V N 2.482 122.396 119.914 0.001 0.000 2.385 127 V HA 0.379 4.499 4.120 -0.000 0.000 0.277 127 V C -0.413 175.664 176.094 -0.029 0.000 1.012 127 V CA -0.799 61.497 62.300 -0.007 0.000 0.832 127 V CB 1.321 33.145 31.823 0.003 0.000 1.028 127 V HN 0.236 nan 8.190 nan 0.000 0.436 128 V N 7.417 127.311 119.914 -0.032 0.000 2.470 128 V HA 0.203 4.323 4.120 -0.000 0.000 0.276 128 V C -1.741 174.346 176.094 -0.012 0.000 1.040 128 V CA -1.142 61.129 62.300 -0.050 0.000 1.008 128 V CB 1.045 32.855 31.823 -0.022 0.000 0.990 128 V HN 0.677 nan 8.190 nan 0.000 0.477 129 P HA 0.110 nan 4.420 nan 0.000 0.269 129 P C 0.213 177.559 177.300 0.076 0.000 1.217 129 P CA -0.160 62.986 63.100 0.076 0.000 0.783 129 P CB 0.636 32.421 31.700 0.143 0.000 0.898 130 D N -0.501 119.892 120.400 -0.012 0.000 2.289 130 D HA 0.002 4.642 4.640 -0.000 0.000 0.207 130 D C -0.171 175.789 176.300 -0.566 0.000 0.966 130 D CA 1.431 55.257 54.000 -0.291 0.000 0.868 130 D CB -0.075 40.509 40.800 -0.361 0.000 0.943 130 D HN 0.416 nan 8.370 nan 0.000 0.514 131 Y N -0.433 119.889 120.300 0.037 0.000 2.361 131 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 131 Y C -0.599 175.364 175.900 0.106 0.000 1.044 131 Y CA -1.512 56.587 58.100 -0.001 0.000 1.085 131 Y CB 1.094 39.535 38.460 -0.031 0.000 1.194 131 Y HN -0.160 nan 8.280 nan 0.000 0.438 132 Y N -0.945 119.399 120.300 0.073 0.000 2.655 132 Y HA 0.815 5.364 4.550 -0.000 0.000 0.336 132 Y C -1.225 174.649 175.900 -0.042 0.000 1.154 132 Y CA -1.209 56.912 58.100 0.035 0.000 1.055 132 Y CB 0.678 39.154 38.460 0.027 0.000 1.295 132 Y HN 0.260 nan 8.280 nan 0.000 0.465 133 V N -0.501 119.460 119.914 0.078 0.000 3.054 133 V HA 0.262 4.382 4.120 -0.000 0.000 0.227 133 V C -0.268 175.686 176.094 -0.233 0.000 1.252 133 V CA 0.037 62.170 62.300 -0.277 0.000 1.279 133 V CB 0.104 31.554 31.823 -0.623 0.000 1.118 133 V HN 0.631 nan 8.190 nan 0.000 0.504 134 F N 1.213 121.276 119.950 0.190 0.000 2.375 134 F HA 0.656 5.183 4.527 -0.000 0.000 0.333 134 F C 0.410 176.290 175.800 0.133 0.000 1.104 134 F CA -0.246 57.822 58.000 0.114 0.000 1.149 134 F CB 0.743 39.758 39.000 0.026 0.000 1.190 134 F HN -0.040 nan 8.300 nan 0.000 0.533 135 R N 1.384 122.032 120.500 0.246 0.000 2.538 135 R HA 0.625 4.965 4.340 -0.000 0.000 0.292 135 R C -1.290 175.009 176.300 -0.003 0.000 1.008 135 R CA -0.260 55.888 56.100 0.079 0.000 0.896 135 R CB 1.997 32.376 30.300 0.130 0.000 1.187 135 R HN 0.848 nan 8.270 nan 0.000 0.440 136 T N 1.017 115.503 114.554 -0.113 0.000 2.700 136 T HA 0.220 4.570 4.350 -0.000 0.000 0.307 136 T C -0.678 173.862 174.700 -0.267 0.000 1.580 136 T CA -0.507 61.509 62.100 -0.141 0.000 0.992 136 T CB 1.702 70.510 68.868 -0.101 0.000 1.577 136 T HN 0.737 nan 8.240 nan 0.000 0.496 137 E N -0.042 120.022 120.200 -0.227 0.000 2.539 137 E HA 0.239 4.589 4.350 -0.000 0.000 0.215 137 E C 0.140 176.724 176.600 -0.028 0.000 0.965 137 E CA -0.236 55.983 56.400 -0.302 0.000 1.019 137 E CB 0.775 30.339 29.700 -0.226 0.000 1.059 137 E HN 0.362 nan 8.360 nan 0.000 0.496 138 K N 0.805 121.190 120.400 -0.025 0.000 2.149 138 K HA 0.041 4.361 4.320 -0.000 0.000 0.245 138 K C -0.251 176.397 176.600 0.080 0.000 1.024 138 K CA -0.559 55.752 56.287 0.041 0.000 0.899 138 K CB 0.639 33.131 32.500 -0.013 0.000 1.038 138 K HN -0.022 nan 8.250 nan 0.000 0.496 139 W N 3.702 124.931 121.300 -0.119 0.000 2.446 139 W HA 0.138 4.798 4.660 -0.000 0.000 0.316 139 W C -0.810 175.531 176.519 -0.297 0.000 1.376 139 W CA -0.578 56.673 57.345 -0.156 0.000 1.300 139 W CB -0.360 29.008 29.460 -0.153 0.000 1.351 139 W HN 0.354 nan 8.180 nan 0.000 0.530 140 I N 7.279 127.912 120.570 0.105 0.000 2.315 140 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 140 I C -0.214 175.746 176.117 -0.261 0.000 1.006 140 I CA -0.859 60.285 61.300 -0.260 0.000 1.265 140 I CB 1.217 38.947 38.000 -0.450 0.000 1.387 140 I HN -0.114 nan 8.210 nan 0.000 0.475 141 V N 7.539 127.112 119.914 -0.568 0.000 2.294 141 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 141 V C 0.042 175.792 176.094 -0.574 0.000 1.027 141 V CA -0.460 61.547 62.300 -0.489 0.000 0.823 141 V CB 0.171 31.526 31.823 -0.781 0.000 1.030 141 V HN 0.380 nan 8.190 nan 0.000 0.457 142 F N 6.061 125.688 119.950 -0.539 0.000 2.444 142 F HA 0.252 4.779 4.527 0.000 0.000 0.331 142 F C -0.765 174.470 175.800 -0.941 0.000 1.167 142 F CA -1.631 55.806 58.000 -0.938 0.000 1.262 142 F CB 0.095 38.199 39.000 -1.494 0.000 1.196 142 F HN 0.332 nan 8.300 nan 0.000 0.583 143 P HA -0.197 nan 4.420 nan 0.000 0.216 143 P C 1.001 177.965 177.300 -0.559 0.000 1.150 143 P CA 1.915 64.425 63.100 -0.982 0.000 0.843 143 P CB -0.202 30.295 31.700 -2.006 0.000 0.787 144 W N -0.063 121.102 121.300 -0.225 0.000 2.584 144 W HA 0.172 4.832 4.660 0.000 0.000 0.264 144 W C 0.511 177.102 176.519 0.120 0.000 1.264 144 W CA -0.159 57.227 57.345 0.069 0.000 1.306 144 W CB -1.406 28.132 29.460 0.130 0.000 1.110 144 W HN -0.091 nan 8.180 nan 0.000 0.606 145 E N 1.336 121.593 120.200 0.095 0.000 2.342 145 E HA 0.152 4.502 4.350 -0.000 0.000 0.257 145 E C -0.092 176.628 176.600 0.200 0.000 1.150 145 E CA -0.494 56.013 56.400 0.179 0.000 0.926 145 E CB 0.729 30.506 29.700 0.129 0.000 1.074 145 E HN 0.072 nan 8.360 nan 0.000 0.449 146 E N 0.543 120.870 120.200 0.213 0.000 2.283 146 E HA 0.164 4.513 4.350 -0.000 0.000 0.271 146 E C -0.778 176.036 176.600 0.356 0.000 1.031 146 E CA -0.518 56.023 56.400 0.235 0.000 0.868 146 E CB 0.614 30.415 29.700 0.169 0.000 1.094 146 E HN 0.224 nan 8.360 nan 0.000 0.401 147 F N 2.811 122.790 119.950 0.048 0.000 2.462 147 F HA 0.191 4.718 4.527 -0.000 0.000 0.360 147 F C -1.678 174.136 175.800 0.025 0.000 1.134 147 F CA -2.650 55.387 58.000 0.062 0.000 1.148 147 F CB -0.492 38.549 39.000 0.067 0.000 1.147 147 F HN 0.141 nan 8.300 nan 0.000 0.550 148 P HA 0.107 nan 4.420 nan 0.000 0.266 148 P C -0.667 176.639 177.300 0.010 0.000 1.193 148 P CA -0.002 63.107 63.100 0.015 0.000 0.770 148 P CB 0.728 32.340 31.700 -0.146 0.000 0.836 149 V N 3.601 123.528 119.914 0.023 0.000 2.715 149 V HA 0.376 4.496 4.120 -0.000 0.000 0.310 149 V C 0.034 176.128 176.094 0.000 0.000 1.054 149 V CA -0.590 61.719 62.300 0.014 0.000 0.928 149 V CB 1.891 33.733 31.823 0.033 0.000 1.007 149 V HN 0.295 nan 8.190 nan 0.000 0.437 150 I N 3.313 123.877 120.570 -0.010 0.000 2.339 150 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 150 I C 0.197 176.317 176.117 0.005 0.000 0.994 150 I CA 0.076 61.373 61.300 -0.005 0.000 1.191 150 I CB 1.328 39.316 38.000 -0.019 0.000 1.343 150 I HN 0.643 nan 8.210 nan 0.000 0.458 151 E N 4.807 125.016 120.200 0.014 0.000 2.281 151 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 151 E C -0.861 175.748 176.600 0.015 0.000 0.933 151 E CA -1.227 55.182 56.400 0.015 0.000 0.809 151 E CB 1.734 31.446 29.700 0.020 0.000 1.242 151 E HN 0.333 nan 8.360 nan 0.000 0.418 152 K N 1.807 122.215 120.400 0.013 0.000 2.312 152 K HA 0.147 4.467 4.320 -0.000 0.000 0.287 152 K C 0.019 176.628 176.600 0.015 0.000 1.062 152 K CA -0.097 56.197 56.287 0.012 0.000 0.934 152 K CB 0.818 33.324 32.500 0.009 0.000 1.027 152 K HN 0.372 nan 8.250 nan 0.000 0.478 153 E N 0.000 120.210 120.200 0.016 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.410 56.400 0.017 0.000 0.976 153 E CB 0.000 29.711 29.700 0.018 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440