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 2v57_1_D DATA FIRST_RESID 9 DATA SEQUENCE GARERTRRAI LDAAMLVLAD HPTAALGDIA AAAGVGRSTV HRYYPERTDL DATA SEQUENCE LRALARHVHD LSNAAIERAD PTSGPVDAAL RRVVESQLDL GPIVLFVYYE DATA SEQUENCE PSILADPELA AYFDIGDEAI VEVLNRASTE RXXYPPGWAR RVFWALMQAG DATA SEQUENCE YEAAKDGMPR HQIVDAIMTS LTSGIITL 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 9 G C 0.000 174.920 174.900 0.033 0.000 0.946 9 G CA 0.000 45.115 45.100 0.025 0.000 0.502 10 A N -0.226 122.614 122.820 0.034 0.000 1.883 10 A HA -0.017 4.315 4.320 0.020 0.000 0.217 10 A C 2.301 179.931 177.584 0.077 0.000 1.186 10 A CA 2.120 54.183 52.037 0.043 0.000 0.624 10 A CB -0.427 18.597 19.000 0.040 0.000 0.822 10 A HN 0.594 nan 8.150 nan 0.000 0.444 11 R N -0.857 119.702 120.500 0.098 0.000 2.075 11 R HA -0.117 4.235 4.340 0.020 0.000 0.232 11 R C 2.314 178.726 176.300 0.187 0.000 1.126 11 R CA 1.381 57.593 56.100 0.186 0.000 0.963 11 R CB -0.304 30.049 30.300 0.089 0.000 0.858 11 R HN 0.805 nan 8.270 nan 0.000 0.435 12 E N 1.093 121.353 120.200 0.099 0.000 2.058 12 E HA -0.217 4.145 4.350 0.020 0.000 0.194 12 E C 2.050 178.686 176.600 0.059 0.000 0.997 12 E CA 1.272 57.719 56.400 0.079 0.000 0.801 12 E CB 0.108 29.839 29.700 0.052 0.000 0.746 12 E HN 0.189 nan 8.360 nan 0.000 0.450 13 R N -0.472 120.052 120.500 0.040 0.000 2.081 13 R HA -0.078 4.274 4.340 0.020 0.000 0.235 13 R C 2.454 178.740 176.300 -0.024 0.000 1.131 13 R CA 1.822 57.928 56.100 0.010 0.000 0.960 13 R CB -0.271 30.033 30.300 0.007 0.000 0.856 13 R HN 0.212 nan 8.270 nan 0.000 0.436 14 T N 0.254 114.789 114.554 -0.033 0.000 2.746 14 T HA -0.164 4.198 4.350 0.020 0.000 0.267 14 T C 1.726 176.273 174.700 -0.255 0.000 1.039 14 T CA 1.226 63.222 62.100 -0.173 0.000 1.142 14 T CB -0.152 68.568 68.868 -0.247 0.000 0.866 14 T HN 0.280 nan 8.240 nan 0.000 0.444 15 R N 0.608 121.054 120.500 -0.090 0.000 2.073 15 R HA -0.059 4.293 4.340 0.020 0.000 0.234 15 R C 2.574 178.857 176.300 -0.028 0.000 1.134 15 R CA 1.083 57.191 56.100 0.014 0.000 0.952 15 R CB -0.018 30.396 30.300 0.190 0.000 0.850 15 R HN 0.093 nan 8.270 nan 0.000 0.433 16 R N 0.258 120.732 120.500 -0.044 0.000 2.081 16 R HA -0.068 4.284 4.340 0.020 0.000 0.235 16 R C 2.144 178.389 176.300 -0.092 0.000 1.131 16 R CA 1.479 57.527 56.100 -0.086 0.000 0.960 16 R CB -0.835 29.441 30.300 -0.039 0.000 0.856 16 R HN 0.348 nan 8.270 nan 0.000 0.436 17 A N 0.983 123.753 122.820 -0.083 0.000 1.908 17 A HA -0.150 4.182 4.320 0.020 0.000 0.218 17 A C 2.334 179.857 177.584 -0.102 0.000 1.181 17 A CA 1.420 53.405 52.037 -0.086 0.000 0.627 17 A CB -0.531 18.415 19.000 -0.091 0.000 0.818 17 A HN 0.236 nan 8.150 nan 0.000 0.445 18 I N -0.509 119.989 120.570 -0.120 0.000 2.202 18 I HA -0.238 3.944 4.170 0.020 0.000 0.242 18 I C 2.386 178.427 176.117 -0.126 0.000 1.091 18 I CA 1.047 62.279 61.300 -0.112 0.000 1.368 18 I CB -0.326 37.635 38.000 -0.064 0.000 1.058 18 I HN 0.282 nan 8.210 nan 0.000 0.410 19 L N 0.195 121.336 121.223 -0.136 0.000 2.046 19 L HA -0.226 4.125 4.340 0.020 0.000 0.208 19 L C 2.128 178.924 176.870 -0.123 0.000 1.077 19 L CA 1.252 55.983 54.840 -0.181 0.000 0.747 19 L CB -0.668 41.199 42.059 -0.319 0.000 0.896 19 L HN 0.242 nan 8.230 nan 0.000 0.432 20 D N 0.129 120.469 120.400 -0.100 0.000 2.144 20 D HA -0.136 4.516 4.640 0.020 0.000 0.199 20 D C 2.212 178.481 176.300 -0.052 0.000 0.984 20 D CA 1.434 55.408 54.000 -0.042 0.000 0.834 20 D CB 0.002 40.786 40.800 -0.027 0.000 0.955 20 D HN 0.296 nan 8.370 nan 0.000 0.465 21 A N 0.781 123.557 122.820 -0.074 0.000 1.930 21 A HA 0.025 4.357 4.320 0.020 0.000 0.217 21 A C 2.275 179.802 177.584 -0.096 0.000 1.175 21 A CA 1.903 53.894 52.037 -0.077 0.000 0.627 21 A CB -0.599 18.351 19.000 -0.083 0.000 0.815 21 A HN 0.220 nan 8.150 nan 0.000 0.443 22 A N -0.477 122.270 122.820 -0.122 0.000 1.902 22 A HA -0.116 4.216 4.320 0.020 0.000 0.217 22 A C 2.240 179.724 177.584 -0.165 0.000 1.181 22 A CA 1.747 53.688 52.037 -0.161 0.000 0.623 22 A CB -0.545 18.340 19.000 -0.193 0.000 0.818 22 A HN 0.512 nan 8.150 nan 0.000 0.443 23 M N -1.352 118.184 119.600 -0.108 0.000 2.149 23 M HA -0.148 4.344 4.480 0.020 0.000 0.261 23 M C 2.175 178.422 176.300 -0.088 0.000 1.064 23 M CA 1.539 56.788 55.300 -0.084 0.000 1.102 23 M CB -0.312 32.282 32.600 -0.010 0.000 1.369 23 M HN 0.503 nan 8.290 nan 0.000 0.408 24 L N -0.439 120.744 121.223 -0.067 0.000 2.068 24 L HA -0.038 4.314 4.340 0.020 0.000 0.204 24 L C 2.086 178.930 176.870 -0.043 0.000 1.076 24 L CA 1.349 56.162 54.840 -0.045 0.000 0.753 24 L CB -0.402 41.641 42.059 -0.027 0.000 0.910 24 L HN -0.028 nan 8.230 nan 0.000 0.439 25 V N -0.196 119.683 119.914 -0.058 0.000 2.307 25 V HA -0.249 3.883 4.120 0.020 0.000 0.245 25 V C 2.475 178.545 176.094 -0.040 0.000 1.045 25 V CA 1.928 64.216 62.300 -0.020 0.000 1.024 25 V CB -0.509 31.278 31.823 -0.060 0.000 0.651 25 V HN 0.405 nan 8.190 nan 0.000 0.449 26 L N 0.168 121.276 121.223 -0.192 0.000 2.291 26 L HA -0.030 4.322 4.340 0.020 0.000 0.214 26 L C 2.563 179.268 176.870 -0.275 0.000 1.120 26 L CA 1.055 55.679 54.840 -0.361 0.000 0.799 26 L CB -0.668 40.876 42.059 -0.860 0.000 0.925 26 L HN 0.338 nan 8.230 nan 0.000 0.446 27 A N -0.537 122.175 122.820 -0.181 0.000 2.121 27 A HA -0.161 4.171 4.320 0.020 0.000 0.218 27 A C 1.546 179.088 177.584 -0.070 0.000 1.154 27 A CA 1.698 53.680 52.037 -0.092 0.000 0.679 27 A CB -0.173 18.782 19.000 -0.075 0.000 0.795 27 A HN 0.362 nan 8.150 nan 0.000 0.458 28 D N -2.513 117.830 120.400 -0.094 0.000 2.498 28 D HA 0.163 4.815 4.640 0.020 0.000 0.223 28 D C -0.561 175.452 176.300 -0.479 0.000 1.125 28 D CA 0.384 54.243 54.000 -0.235 0.000 0.835 28 D CB 0.158 40.823 40.800 -0.226 0.000 1.086 28 D HN 0.584 nan 8.370 nan 0.000 0.510 29 H N -0.353 118.700 119.070 -0.029 0.000 2.538 29 H HA 0.236 4.802 4.556 0.016 0.000 0.239 29 H C -1.992 173.330 175.328 -0.010 0.000 1.401 29 H CA -1.132 54.908 56.048 -0.014 0.000 1.499 29 H CB 1.629 31.375 29.762 -0.027 0.000 1.624 29 H HN -0.148 nan 8.280 nan 0.000 0.524 30 P HA -0.135 nan 4.420 nan 0.000 0.222 30 P C 1.366 178.810 177.300 0.240 0.000 1.147 30 P CA 1.221 64.459 63.100 0.230 0.000 0.790 30 P CB 0.265 32.156 31.700 0.317 0.000 0.780 31 T N -4.242 110.407 114.554 0.157 0.000 3.163 31 T HA 0.473 4.835 4.350 0.020 0.000 0.252 31 T C 0.802 175.552 174.700 0.083 0.000 1.056 31 T CA -0.445 61.729 62.100 0.123 0.000 0.947 31 T CB -0.662 68.263 68.868 0.095 0.000 1.016 31 T HN 0.024 nan 8.240 nan 0.000 0.554 32 A N 1.428 124.288 122.820 0.067 0.000 2.546 32 A HA 0.623 4.955 4.320 0.020 0.000 0.243 32 A C 0.982 178.568 177.584 0.004 0.000 1.063 32 A CA -0.167 51.879 52.037 0.015 0.000 0.757 32 A CB -0.502 18.487 19.000 -0.019 0.000 0.991 32 A HN 0.856 nan 8.150 nan 0.000 0.503 33 A N 1.884 124.702 122.820 -0.004 0.000 2.406 33 A HA 0.394 4.726 4.320 0.020 0.000 0.243 33 A C 1.231 178.805 177.584 -0.017 0.000 1.082 33 A CA 0.012 52.051 52.037 0.003 0.000 0.786 33 A CB -0.006 18.999 19.000 0.008 0.000 1.029 33 A HN 1.566 nan 8.150 nan 0.000 0.495 34 L N 2.328 123.550 121.223 -0.002 0.000 2.079 34 L HA -0.071 4.281 4.340 0.020 0.000 0.210 34 L C 2.320 179.146 176.870 -0.073 0.000 1.081 34 L CA 2.833 57.653 54.840 -0.034 0.000 0.752 34 L CB -1.016 41.045 42.059 0.004 0.000 0.896 34 L HN 0.823 nan 8.230 nan 0.000 0.433 35 G N -1.412 107.359 108.800 -0.049 0.000 2.432 35 G HA2 -0.294 3.678 3.960 0.020 0.000 0.219 35 G HA3 -0.294 3.678 3.960 0.020 0.000 0.219 35 G C 1.439 176.302 174.900 -0.061 0.000 1.135 35 G CA 0.729 45.794 45.100 -0.058 0.000 0.767 35 G HN 0.513 nan 8.290 nan 0.000 0.550 36 D N 0.593 120.959 120.400 -0.057 0.000 2.149 36 D HA -0.053 4.599 4.640 0.020 0.000 0.201 36 D C 2.537 178.788 176.300 -0.083 0.000 0.972 36 D CA 0.468 54.425 54.000 -0.072 0.000 0.835 36 D CB 0.000 40.753 40.800 -0.079 0.000 0.966 36 D HN 0.365 nan 8.370 nan 0.000 0.476 37 I N 1.223 121.742 120.570 -0.086 0.000 2.286 37 I HA -0.241 3.941 4.170 0.020 0.000 0.248 37 I C 2.737 178.796 176.117 -0.096 0.000 1.115 37 I CA 0.898 62.140 61.300 -0.096 0.000 1.392 37 I CB -0.263 37.670 38.000 -0.110 0.000 1.065 37 I HN -0.027 nan 8.210 nan 0.000 0.418 38 A N 1.023 123.784 122.820 -0.098 0.000 1.865 38 A HA -0.251 4.081 4.320 0.020 0.000 0.217 38 A C 2.589 180.123 177.584 -0.083 0.000 1.191 38 A CA 2.196 54.174 52.037 -0.099 0.000 0.623 38 A CB -1.035 17.900 19.000 -0.109 0.000 0.826 38 A HN 0.430 nan 8.150 nan 0.000 0.444 39 A N -0.240 122.537 122.820 -0.072 0.000 1.892 39 A HA 0.073 4.405 4.320 0.020 0.000 0.218 39 A C 2.492 180.039 177.584 -0.061 0.000 1.188 39 A CA 2.445 54.446 52.037 -0.061 0.000 0.631 39 A CB -1.104 17.862 19.000 -0.056 0.000 0.822 39 A HN 1.246 nan 8.150 nan 0.000 0.447 40 A N -0.794 121.985 122.820 -0.068 0.000 2.070 40 A HA 0.261 4.593 4.320 0.020 0.000 0.220 40 A C 2.201 179.748 177.584 -0.062 0.000 1.159 40 A CA 1.754 53.754 52.037 -0.063 0.000 0.656 40 A CB -0.601 18.359 19.000 -0.067 0.000 0.800 40 A HN 1.092 nan 8.150 nan 0.000 0.453 41 A N -1.989 120.787 122.820 -0.073 0.000 2.238 41 A HA 0.433 4.765 4.320 0.020 0.000 0.210 41 A C 1.722 179.263 177.584 -0.072 0.000 1.179 41 A CA 1.108 53.098 52.037 -0.078 0.000 0.827 41 A CB -0.648 18.291 19.000 -0.101 0.000 0.856 41 A HN 1.813 nan 8.150 nan 0.000 0.488 42 G N -0.868 107.894 108.800 -0.063 0.000 2.137 42 G HA2 -0.075 3.897 3.960 0.020 0.000 0.237 42 G HA3 -0.075 3.897 3.960 0.020 0.000 0.237 42 G C 0.238 175.104 174.900 -0.057 0.000 1.002 42 G CA 0.662 45.731 45.100 -0.053 0.000 0.702 42 G HN 1.794 nan 8.290 nan 0.000 0.515 43 V N -2.478 117.394 119.914 -0.070 0.000 3.001 43 V HA 1.007 5.139 4.120 0.020 0.000 0.314 43 V C 0.831 176.888 176.094 -0.062 0.000 1.099 43 V CA -0.363 61.894 62.300 -0.072 0.000 0.989 43 V CB 1.712 33.469 31.823 -0.110 0.000 1.040 43 V HN 1.324 nan 8.190 nan 0.000 0.434 44 G N 0.755 109.529 108.800 -0.044 0.000 2.527 44 G HA2 0.328 4.300 3.960 0.020 0.000 0.248 44 G HA3 0.328 4.300 3.960 0.020 0.000 0.248 44 G C 0.421 175.291 174.900 -0.050 0.000 1.231 44 G CA -0.185 44.895 45.100 -0.033 0.000 0.838 44 G HN 1.071 nan 8.290 nan 0.000 0.570 45 R N 0.392 120.864 120.500 -0.047 0.000 2.117 45 R HA -0.145 4.207 4.340 0.020 0.000 0.243 45 R C 2.740 179.006 176.300 -0.057 0.000 1.143 45 R CA 1.884 57.929 56.100 -0.092 0.000 0.968 45 R CB -0.339 29.953 30.300 -0.013 0.000 0.863 45 R HN 0.553 nan 8.270 nan 0.000 0.444 46 S N -0.799 114.931 115.700 0.050 0.000 2.359 46 S HA -0.147 4.335 4.470 0.020 0.000 0.224 46 S C 1.720 176.377 174.600 0.095 0.000 1.035 46 S CA 2.025 60.292 58.200 0.111 0.000 1.018 46 S CB -0.257 62.987 63.200 0.074 0.000 0.876 46 S HN 0.482 nan 8.310 nan 0.000 0.448 47 T N 1.580 116.164 114.554 0.050 0.000 2.777 47 T HA -0.039 4.323 4.350 0.020 0.000 0.266 47 T C 1.841 176.602 174.700 0.100 0.000 1.040 47 T CA 1.435 63.583 62.100 0.079 0.000 1.141 47 T CB -0.488 68.395 68.868 0.026 0.000 0.868 47 T HN 0.273 nan 8.240 nan 0.000 0.444 48 V N 1.151 121.048 119.914 -0.029 0.000 2.469 48 V HA -0.220 3.912 4.120 0.020 0.000 0.251 48 V C 2.094 178.226 176.094 0.064 0.000 1.064 48 V CA 1.758 64.036 62.300 -0.036 0.000 1.066 48 V CB -0.759 30.970 31.823 -0.156 0.000 0.667 48 V HN 0.659 nan 8.190 nan 0.000 0.461 49 H N -0.525 118.621 119.070 0.126 0.000 2.491 49 H HA -0.003 4.566 4.556 0.022 0.000 0.290 49 H C 2.409 177.778 175.328 0.069 0.000 1.050 49 H CA 0.820 56.927 56.048 0.099 0.000 1.309 49 H CB 0.041 29.840 29.762 0.061 0.000 1.392 49 H HN 0.315 nan 8.280 nan 0.000 0.554 50 R N -0.405 120.208 120.500 0.189 0.000 2.276 50 R HA -0.061 4.291 4.340 0.020 0.000 0.203 50 R C 0.857 177.086 176.300 -0.118 0.000 1.017 50 R CA 0.892 57.019 56.100 0.046 0.000 1.010 50 R CB 0.182 30.504 30.300 0.037 0.000 0.900 50 R HN 0.469 nan 8.270 nan 0.000 0.469 51 Y N -1.785 118.410 120.300 -0.176 0.000 2.353 51 Y HA 0.083 4.647 4.550 0.023 0.000 0.294 51 Y C 0.054 175.467 175.900 -0.812 0.000 1.135 51 Y CA 0.103 57.902 58.100 -0.502 0.000 1.176 51 Y CB 0.612 38.758 38.460 -0.524 0.000 1.124 51 Y HN -0.136 nan 8.280 nan 0.000 0.537 52 Y N -0.430 119.979 120.300 0.181 0.000 2.373 52 Y HA 0.336 4.899 4.550 0.021 0.000 0.327 52 Y C -2.261 173.740 175.900 0.169 0.000 1.036 52 Y CA -3.165 55.007 58.100 0.120 0.000 1.265 52 Y CB 1.078 39.588 38.460 0.083 0.000 1.108 52 Y HN -0.109 nan 8.280 nan 0.000 0.471 53 P HA -0.098 nan 4.420 nan 0.000 0.218 53 P C -0.334 177.093 177.300 0.212 0.000 1.149 53 P CA 1.462 64.676 63.100 0.191 0.000 0.817 53 P CB 0.659 32.401 31.700 0.071 0.000 0.785 54 E N -2.306 118.010 120.200 0.193 0.000 2.343 54 E HA 0.278 4.640 4.350 0.020 0.000 0.270 54 E C 0.536 177.229 176.600 0.154 0.000 0.895 54 E CA -0.873 55.618 56.400 0.151 0.000 0.767 54 E CB 1.792 31.538 29.700 0.076 0.000 1.248 54 E HN -0.238 nan 8.360 nan 0.000 0.440 55 R N 0.520 121.092 120.500 0.121 0.000 2.103 55 R HA -0.192 4.160 4.340 0.020 0.000 0.242 55 R C 2.055 178.387 176.300 0.053 0.000 1.142 55 R CA 2.374 58.520 56.100 0.077 0.000 0.960 55 R CB -0.254 30.087 30.300 0.068 0.000 0.858 55 R HN 0.533 nan 8.270 nan 0.000 0.439 56 T N 0.499 115.085 114.554 0.054 0.000 2.803 56 T HA -0.138 4.224 4.350 0.020 0.000 0.269 56 T C 1.014 175.733 174.700 0.032 0.000 1.052 56 T CA 1.774 63.895 62.100 0.035 0.000 1.136 56 T CB -0.266 68.614 68.868 0.020 0.000 0.864 56 T HN 0.369 nan 8.240 nan 0.000 0.467 57 D N 0.682 121.124 120.400 0.069 0.000 2.144 57 D HA -0.045 4.607 4.640 0.020 0.000 0.200 57 D C 2.016 178.359 176.300 0.073 0.000 0.978 57 D CA 0.641 54.710 54.000 0.116 0.000 0.833 57 D CB -0.343 40.585 40.800 0.212 0.000 0.961 57 D HN 0.343 nan 8.370 nan 0.000 0.470 58 L N 0.605 121.790 121.223 -0.064 0.000 2.056 58 L HA -0.110 4.242 4.340 0.020 0.000 0.207 58 L C 1.970 178.699 176.870 -0.235 0.000 1.078 58 L CA 1.208 55.782 54.840 -0.444 0.000 0.749 58 L CB -0.525 41.279 42.059 -0.425 0.000 0.901 58 L HN -0.097 nan 8.230 nan 0.000 0.433 59 L N -0.297 120.886 121.223 -0.067 0.000 2.046 59 L HA -0.156 4.196 4.340 0.020 0.000 0.208 59 L C 2.750 179.629 176.870 0.016 0.000 1.077 59 L CA 1.734 56.597 54.840 0.038 0.000 0.747 59 L CB -0.905 41.219 42.059 0.107 0.000 0.896 59 L HN 0.265 nan 8.230 nan 0.000 0.432 60 R N -0.998 119.488 120.500 -0.024 0.000 2.066 60 R HA -0.088 4.264 4.340 0.020 0.000 0.232 60 R C 2.291 178.559 176.300 -0.053 0.000 1.131 60 R CA 1.286 57.352 56.100 -0.056 0.000 0.955 60 R CB -0.712 29.547 30.300 -0.067 0.000 0.851 60 R HN 0.358 nan 8.270 nan 0.000 0.432 61 A N 1.332 124.131 122.820 -0.035 0.000 1.908 61 A HA -0.182 4.150 4.320 0.020 0.000 0.218 61 A C 2.118 179.704 177.584 0.003 0.000 1.181 61 A CA 1.346 53.380 52.037 -0.006 0.000 0.627 61 A CB -0.522 18.516 19.000 0.063 0.000 0.818 61 A HN 0.272 nan 8.150 nan 0.000 0.445 62 L N -0.454 120.750 121.223 -0.032 0.000 2.056 62 L HA -0.011 4.341 4.340 0.020 0.000 0.207 62 L C 2.630 179.585 176.870 0.141 0.000 1.078 62 L CA 2.169 57.033 54.840 0.039 0.000 0.749 62 L CB -0.726 41.327 42.059 -0.010 0.000 0.901 62 L HN 0.326 nan 8.230 nan 0.000 0.433 63 A N -0.257 122.649 122.820 0.143 0.000 1.877 63 A HA -0.204 4.128 4.320 0.020 0.000 0.216 63 A C 2.389 180.171 177.584 0.329 0.000 1.186 63 A CA 1.701 53.895 52.037 0.261 0.000 0.620 63 A CB -0.575 18.558 19.000 0.222 0.000 0.822 63 A HN 0.494 nan 8.150 nan 0.000 0.443 64 R N -1.506 119.072 120.500 0.129 0.000 2.112 64 R HA -0.249 4.103 4.340 0.020 0.000 0.242 64 R C 2.284 178.734 176.300 0.249 0.000 1.137 64 R CA 2.027 58.132 56.100 0.007 0.000 0.944 64 R CB -0.707 29.329 30.300 -0.439 0.000 0.857 64 R HN 0.807 nan 8.270 nan 0.000 0.435 65 H N 0.503 119.637 119.070 0.106 0.000 2.353 65 H HA -0.064 4.499 4.556 0.012 0.000 0.300 65 H C 1.896 177.292 175.328 0.113 0.000 1.090 65 H CA 1.743 57.857 56.048 0.110 0.000 1.327 65 H CB -0.114 29.687 29.762 0.064 0.000 1.383 65 H HN -0.061 nan 8.280 nan 0.000 0.508 66 V N 0.228 120.172 119.914 0.051 0.000 2.343 66 V HA -0.270 3.861 4.120 0.020 0.000 0.247 66 V C 2.331 178.408 176.094 -0.028 0.000 1.051 66 V CA 2.293 64.574 62.300 -0.033 0.000 1.036 66 V CB -0.799 31.041 31.823 0.030 0.000 0.654 66 V HN 0.587 nan 8.190 nan 0.000 0.451 67 H N 0.615 119.653 119.070 -0.052 0.000 2.352 67 H HA -0.168 4.400 4.556 0.020 0.000 0.299 67 H C 2.043 177.374 175.328 0.005 0.000 1.097 67 H CA 2.063 58.050 56.048 -0.102 0.000 1.311 67 H CB -0.213 29.523 29.762 -0.043 0.000 1.377 67 H HN 0.399 nan 8.280 nan 0.000 0.504 68 D N 0.176 120.604 120.400 0.048 0.000 2.104 68 D HA -0.157 4.495 4.640 0.020 0.000 0.194 68 D C 2.426 178.651 176.300 -0.125 0.000 0.994 68 D CA 1.307 55.291 54.000 -0.027 0.000 0.830 68 D CB -0.352 40.494 40.800 0.077 0.000 0.959 68 D HN 0.410 nan 8.370 nan 0.000 0.452 69 L N 0.370 121.487 121.223 -0.177 0.000 2.083 69 L HA -0.147 4.205 4.340 0.020 0.000 0.209 69 L C 2.565 179.387 176.870 -0.081 0.000 1.083 69 L CA 0.886 55.636 54.840 -0.152 0.000 0.752 69 L CB -0.436 41.504 42.059 -0.199 0.000 0.899 69 L HN 0.003 nan 8.230 nan 0.000 0.433 70 S N 0.226 115.877 115.700 -0.083 0.000 2.356 70 S HA -0.185 4.297 4.470 0.020 0.000 0.223 70 S C 1.892 176.463 174.600 -0.049 0.000 1.032 70 S CA 1.606 59.801 58.200 -0.008 0.000 1.005 70 S CB -0.197 63.008 63.200 0.009 0.000 0.867 70 S HN 0.432 nan 8.310 nan 0.000 0.449 71 N N 1.752 120.349 118.700 -0.171 0.000 2.120 71 N HA -0.008 4.744 4.740 0.020 0.000 0.188 71 N C 1.921 177.386 175.510 -0.075 0.000 1.024 71 N CA 1.438 54.400 53.050 -0.147 0.000 0.852 71 N CB -0.914 37.439 38.487 -0.223 0.000 1.003 71 N HN 0.538 nan 8.380 nan 0.000 0.424 72 A N 0.775 123.556 122.820 -0.065 0.000 1.930 72 A HA 0.067 4.399 4.320 0.020 0.000 0.217 72 A C 2.334 179.907 177.584 -0.018 0.000 1.175 72 A CA 1.790 53.806 52.037 -0.034 0.000 0.627 72 A CB -0.659 18.326 19.000 -0.026 0.000 0.815 72 A HN 0.322 nan 8.150 nan 0.000 0.443 73 A N 0.107 122.920 122.820 -0.011 0.000 1.898 73 A HA -0.027 4.305 4.320 0.020 0.000 0.216 73 A C 2.071 179.658 177.584 0.005 0.000 1.181 73 A CA 1.376 53.418 52.037 0.008 0.000 0.620 73 A CB -0.584 18.436 19.000 0.033 0.000 0.819 73 A HN 0.498 nan 8.150 nan 0.000 0.442 74 I N -0.548 120.022 120.570 -0.001 0.000 2.226 74 I HA -0.264 3.918 4.170 0.020 0.000 0.245 74 I C 2.529 178.632 176.117 -0.022 0.000 1.100 74 I CA 1.831 63.121 61.300 -0.017 0.000 1.374 74 I CB -0.401 37.581 38.000 -0.030 0.000 1.057 74 I HN 0.525 nan 8.210 nan 0.000 0.413 75 E N 1.439 121.627 120.200 -0.021 0.000 2.051 75 E HA -0.268 4.094 4.350 0.020 0.000 0.192 75 E C 2.384 178.977 176.600 -0.011 0.000 0.991 75 E CA 1.086 57.476 56.400 -0.018 0.000 0.799 75 E CB -0.027 29.663 29.700 -0.018 0.000 0.748 75 E HN 0.274 nan 8.360 nan 0.000 0.449 76 R N -0.194 120.301 120.500 -0.007 0.000 2.193 76 R HA -0.051 4.301 4.340 0.020 0.000 0.229 76 R C 1.714 178.013 176.300 -0.002 0.000 1.110 76 R CA 0.980 57.079 56.100 -0.002 0.000 0.988 76 R CB -0.125 30.176 30.300 0.003 0.000 0.871 76 R HN 0.162 nan 8.270 nan 0.000 0.458 77 A N 0.678 123.495 122.820 -0.005 0.000 2.235 77 A HA 0.010 4.342 4.320 0.020 0.000 0.208 77 A C -0.273 177.305 177.584 -0.010 0.000 1.172 77 A CA 0.332 52.365 52.037 -0.006 0.000 0.786 77 A CB 0.043 19.037 19.000 -0.010 0.000 0.804 77 A HN 0.437 nan 8.150 nan 0.000 0.479 78 D N -0.850 119.544 120.400 -0.010 0.000 2.810 78 D HA -0.152 4.500 4.640 0.020 0.000 0.224 78 D C -1.829 174.461 176.300 -0.016 0.000 1.222 78 D CA 1.004 54.997 54.000 -0.011 0.000 0.698 78 D CB -0.834 39.962 40.800 -0.007 0.000 0.961 78 D HN 0.337 nan 8.370 nan 0.000 0.403 79 P HA -0.107 nan 4.420 nan 0.000 0.228 79 P C 1.225 178.508 177.300 -0.027 0.000 1.151 79 P CA 1.256 64.337 63.100 -0.031 0.000 0.770 79 P CB 0.168 31.842 31.700 -0.044 0.000 0.786 80 T N -6.410 108.132 114.554 -0.020 0.000 3.044 80 T HA 0.229 4.591 4.350 0.020 0.000 0.260 80 T C 0.589 175.282 174.700 -0.012 0.000 1.019 80 T CA -0.260 61.830 62.100 -0.017 0.000 0.921 80 T CB -0.423 68.436 68.868 -0.015 0.000 1.053 80 T HN -0.167 nan 8.240 nan 0.000 0.533 81 S N 1.788 117.481 115.700 -0.011 0.000 2.489 81 S HA 0.637 5.119 4.470 0.020 0.000 0.277 81 S C 1.002 175.598 174.600 -0.007 0.000 1.230 81 S CA 0.027 58.223 58.200 -0.008 0.000 1.053 81 S CB 0.509 63.706 63.200 -0.006 0.000 0.955 81 S HN 1.048 nan 8.310 nan 0.000 0.488 82 G N 4.794 113.591 108.800 -0.005 0.000 2.693 82 G HA2 -0.159 3.813 3.960 0.020 0.000 0.226 82 G HA3 -0.159 3.813 3.960 0.020 0.000 0.226 82 G C -2.974 171.923 174.900 -0.005 0.000 1.354 82 G CA -1.290 43.807 45.100 -0.004 0.000 0.873 82 G HN 0.579 nan 8.290 nan 0.000 0.562 83 P HA 0.222 nan 4.420 nan 0.000 0.261 83 P C 1.420 178.716 177.300 -0.007 0.000 1.173 83 P CA 0.544 63.642 63.100 -0.004 0.000 0.760 83 P CB 0.639 32.338 31.700 -0.003 0.000 0.783 84 V N 0.665 120.575 119.914 -0.007 0.000 2.626 84 V HA -0.208 3.924 4.120 0.020 0.000 0.252 84 V C 1.559 177.646 176.094 -0.011 0.000 1.067 84 V CA 2.024 64.319 62.300 -0.010 0.000 1.081 84 V CB -1.163 30.655 31.823 -0.008 0.000 0.686 84 V HN 0.496 nan 8.190 nan 0.000 0.468 85 D N 2.455 122.850 120.400 -0.008 0.000 2.097 85 D HA -0.100 4.552 4.640 0.020 0.000 0.197 85 D C 2.090 178.382 176.300 -0.013 0.000 0.984 85 D CA 1.933 55.927 54.000 -0.010 0.000 0.826 85 D CB -0.672 40.123 40.800 -0.008 0.000 0.973 85 D HN 0.550 nan 8.370 nan 0.000 0.460 86 A N 1.093 123.907 122.820 -0.010 0.000 1.933 86 A HA 0.141 4.473 4.320 0.020 0.000 0.218 86 A C 2.434 180.011 177.584 -0.011 0.000 1.175 86 A CA 2.319 54.351 52.037 -0.009 0.000 0.628 86 A CB -0.877 18.121 19.000 -0.004 0.000 0.814 86 A HN 0.383 nan 8.150 nan 0.000 0.444 87 A N -0.439 122.374 122.820 -0.013 0.000 1.898 87 A HA -0.002 4.330 4.320 0.020 0.000 0.216 87 A C 2.100 179.671 177.584 -0.022 0.000 1.181 87 A CA 1.654 53.680 52.037 -0.017 0.000 0.620 87 A CB -0.613 18.376 19.000 -0.019 0.000 0.819 87 A HN 0.663 nan 8.150 nan 0.000 0.442 88 L N 0.149 121.359 121.223 -0.023 0.000 2.042 88 L HA -0.143 4.209 4.340 0.020 0.000 0.210 88 L C 2.435 179.297 176.870 -0.014 0.000 1.076 88 L CA 2.477 57.304 54.840 -0.022 0.000 0.749 88 L CB -0.705 41.345 42.059 -0.015 0.000 0.893 88 L HN 0.502 nan 8.230 nan 0.000 0.432 89 R N -0.664 119.823 120.500 -0.021 0.000 2.091 89 R HA -0.176 4.176 4.340 0.020 0.000 0.238 89 R C 2.424 178.709 176.300 -0.024 0.000 1.136 89 R CA 1.692 57.773 56.100 -0.031 0.000 0.959 89 R CB -0.213 30.065 30.300 -0.037 0.000 0.856 89 R HN 0.362 nan 8.270 nan 0.000 0.437 90 R N -0.187 120.303 120.500 -0.015 0.000 2.096 90 R HA -0.097 4.255 4.340 0.020 0.000 0.235 90 R C 2.297 178.593 176.300 -0.006 0.000 1.127 90 R CA 1.561 57.656 56.100 -0.009 0.000 0.968 90 R CB -0.307 29.988 30.300 -0.007 0.000 0.861 90 R HN 0.143 nan 8.270 nan 0.000 0.440 91 V N 0.543 120.450 119.914 -0.011 0.000 2.307 91 V HA -0.212 3.920 4.120 0.020 0.000 0.245 91 V C 2.402 178.518 176.094 0.036 0.000 1.045 91 V CA 1.550 63.844 62.300 -0.010 0.000 1.024 91 V CB -0.305 31.483 31.823 -0.059 0.000 0.651 91 V HN 0.108 nan 8.190 nan 0.000 0.449 92 V N -0.010 119.931 119.914 0.045 0.000 2.287 92 V HA -0.328 3.804 4.120 0.020 0.000 0.248 92 V C 2.414 178.487 176.094 -0.034 0.000 1.053 92 V CA 2.365 64.671 62.300 0.011 0.000 1.027 92 V CB -0.729 31.056 31.823 -0.062 0.000 0.646 92 V HN 0.624 nan 8.190 nan 0.000 0.447 93 E N 0.643 120.827 120.200 -0.027 0.000 2.058 93 E HA -0.230 4.132 4.350 0.020 0.000 0.194 93 E C 2.392 179.002 176.600 0.018 0.000 0.997 93 E CA 1.796 58.187 56.400 -0.016 0.000 0.801 93 E CB -0.335 29.360 29.700 -0.008 0.000 0.746 93 E HN 0.754 nan 8.360 nan 0.000 0.450 94 S N 0.862 116.578 115.700 0.027 0.000 2.383 94 S HA -0.234 4.248 4.470 0.020 0.000 0.229 94 S C 1.942 176.594 174.600 0.087 0.000 1.030 94 S CA 1.040 59.268 58.200 0.046 0.000 1.002 94 S CB -0.172 63.048 63.200 0.033 0.000 0.829 94 S HN 0.141 nan 8.310 nan 0.000 0.467 95 Q N 0.462 120.324 119.800 0.103 0.000 2.163 95 Q HA 0.212 4.564 4.340 0.020 0.000 0.198 95 Q C 2.244 178.385 176.000 0.235 0.000 0.954 95 Q CA 0.624 56.545 55.803 0.198 0.000 0.851 95 Q CB -0.786 28.054 28.738 0.171 0.000 0.928 95 Q HN 0.537 nan 8.270 nan 0.000 0.459 96 L N 1.960 123.228 121.223 0.075 0.000 2.079 96 L HA -0.166 4.186 4.340 0.020 0.000 0.210 96 L C 1.193 178.197 176.870 0.225 0.000 1.081 96 L CA 1.794 56.671 54.840 0.062 0.000 0.752 96 L CB -0.434 41.576 42.059 -0.082 0.000 0.896 96 L HN 0.039 nan 8.230 nan 0.000 0.433 97 D N -0.890 119.596 120.400 0.143 0.000 2.371 97 D HA -0.086 4.566 4.640 0.020 0.000 0.221 97 D C 2.222 178.597 176.300 0.126 0.000 0.986 97 D CA 0.683 54.753 54.000 0.116 0.000 0.899 97 D CB -0.041 40.802 40.800 0.072 0.000 0.902 97 D HN 0.378 nan 8.370 nan 0.000 0.530 98 L N -0.168 121.160 121.223 0.175 0.000 2.275 98 L HA 0.058 4.410 4.340 0.020 0.000 0.215 98 L C 1.400 178.292 176.870 0.037 0.000 1.119 98 L CA 0.576 55.480 54.840 0.108 0.000 0.790 98 L CB -0.662 41.478 42.059 0.135 0.000 0.919 98 L HN 0.096 nan 8.230 nan 0.000 0.443 99 G N -0.272 108.583 108.800 0.091 0.000 2.796 99 G HA2 -0.190 3.782 3.960 0.020 0.000 0.571 99 G HA3 -0.190 3.782 3.960 0.020 0.000 0.571 99 G C -2.190 172.503 174.900 -0.345 0.000 1.370 99 G CA -0.290 44.806 45.100 -0.007 0.000 0.856 99 G HN 0.024 nan 8.290 nan 0.000 0.538 100 P HA 0.041 nan 4.420 nan 0.000 0.234 100 P C 1.818 178.988 177.300 -0.217 0.000 1.167 100 P CA 0.730 63.678 63.100 -0.253 0.000 0.763 100 P CB 0.159 31.834 31.700 -0.041 0.000 0.835 101 I N 0.136 120.602 120.570 -0.174 0.000 2.567 101 I HA -0.178 4.004 4.170 0.020 0.000 0.257 101 I C 2.036 178.124 176.117 -0.048 0.000 1.184 101 I CA 1.044 62.299 61.300 -0.076 0.000 1.451 101 I CB -0.601 37.360 38.000 -0.064 0.000 1.089 101 I HN -0.249 nan 8.210 nan 0.000 0.441 102 V N 0.363 120.131 119.914 -0.243 0.000 2.490 102 V HA -0.280 3.852 4.120 0.020 0.000 0.250 102 V C 2.417 178.492 176.094 -0.031 0.000 1.061 102 V CA 1.780 63.971 62.300 -0.182 0.000 1.064 102 V CB -0.718 30.904 31.823 -0.334 0.000 0.670 102 V HN 0.410 nan 8.190 nan 0.000 0.461 103 L N -1.364 119.820 121.223 -0.065 0.000 2.131 103 L HA -0.174 4.178 4.340 0.020 0.000 0.210 103 L C 2.297 179.254 176.870 0.145 0.000 1.092 103 L CA 1.711 56.593 54.840 0.070 0.000 0.759 103 L CB -0.552 41.546 42.059 0.064 0.000 0.903 103 L HN 0.344 nan 8.230 nan 0.000 0.435 104 F N 0.300 120.258 119.950 0.014 0.000 2.163 104 F HA -0.130 4.413 4.527 0.026 0.000 0.297 104 F C 2.171 178.019 175.800 0.080 0.000 1.094 104 F CA 1.466 59.489 58.000 0.039 0.000 1.290 104 F CB 0.156 39.161 39.000 0.009 0.000 1.017 104 F HN -0.085 nan 8.300 nan 0.000 0.483 105 V N -2.323 117.756 119.914 0.274 0.000 3.590 105 V HA -0.038 4.093 4.120 0.020 0.000 0.265 105 V C 1.947 178.198 176.094 0.262 0.000 1.239 105 V CA 0.637 63.086 62.300 0.248 0.000 1.117 105 V CB -1.591 30.413 31.823 0.301 0.000 0.818 105 V HN 0.438 nan 8.190 nan 0.000 0.451 106 Y N 1.284 121.645 120.300 0.102 0.000 2.128 106 Y HA -0.234 4.327 4.550 0.019 0.000 0.284 106 Y C 2.206 178.245 175.900 0.232 0.000 1.154 106 Y CA 2.463 60.620 58.100 0.094 0.000 1.149 106 Y CB -0.186 38.289 38.460 0.025 0.000 0.976 106 Y HN 0.384 nan 8.280 nan 0.000 0.505 107 Y N 0.955 121.271 120.300 0.027 0.000 2.524 107 Y HA 0.180 4.741 4.550 0.018 0.000 0.266 107 Y C 1.934 177.762 175.900 -0.119 0.000 1.180 107 Y CA 0.055 58.107 58.100 -0.080 0.000 1.244 107 Y CB -0.390 38.090 38.460 0.032 0.000 1.125 107 Y HN 0.323 nan 8.280 nan 0.000 0.524 108 E N 0.632 120.763 120.200 -0.116 0.000 2.118 108 E HA -0.180 4.182 4.350 0.020 0.000 0.195 108 E C -0.876 175.517 176.600 -0.345 0.000 0.992 108 E CA 1.371 57.642 56.400 -0.216 0.000 0.804 108 E CB -0.456 29.161 29.700 -0.137 0.000 0.741 108 E HN 0.330 nan 8.360 nan 0.000 0.458 109 P HA -0.090 nan 4.420 nan 0.000 0.216 109 P C 1.151 178.202 177.300 -0.416 0.000 1.150 109 P CA 1.420 64.237 63.100 -0.472 0.000 0.837 109 P CB 0.096 31.465 31.700 -0.553 0.000 0.786 110 S N -0.781 114.573 115.700 -0.577 0.000 2.357 110 S HA -0.080 4.402 4.470 0.020 0.000 0.221 110 S C 1.873 176.218 174.600 -0.426 0.000 1.031 110 S CA 0.861 58.687 58.200 -0.623 0.000 0.982 110 S CB -0.948 61.490 63.200 -1.269 0.000 0.853 110 S HN 0.015 nan 8.310 nan 0.000 0.458 111 I N 1.832 122.162 120.570 -0.400 0.000 2.194 111 I HA -0.130 4.052 4.170 0.020 0.000 0.246 111 I C 1.775 177.801 176.117 -0.152 0.000 1.093 111 I CA 1.532 62.724 61.300 -0.179 0.000 1.355 111 I CB -1.177 36.750 38.000 -0.122 0.000 1.046 111 I HN 0.289 nan 8.210 nan 0.000 0.413 112 L N 0.483 121.597 121.223 -0.182 0.000 2.592 112 L HA 0.258 4.610 4.340 0.020 0.000 0.227 112 L C 1.107 177.895 176.870 -0.136 0.000 1.127 112 L CA 0.154 54.910 54.840 -0.140 0.000 0.884 112 L CB -0.343 41.631 42.059 -0.142 0.000 1.065 112 L HN 0.276 nan 8.230 nan 0.000 0.457 113 A N 1.458 124.182 122.820 -0.161 0.000 2.466 113 A HA -0.253 4.079 4.320 0.020 0.000 0.295 113 A C 0.156 177.660 177.584 -0.134 0.000 1.465 113 A CA 1.002 52.955 52.037 -0.139 0.000 0.744 113 A CB -1.576 17.367 19.000 -0.095 0.000 1.098 113 A HN 0.498 nan 8.150 nan 0.000 0.402 114 D N -0.284 120.012 120.400 -0.173 0.000 2.432 114 D HA 0.489 5.141 4.640 0.020 0.000 0.265 114 D C -1.318 174.875 176.300 -0.179 0.000 1.160 114 D CA -2.045 51.857 54.000 -0.164 0.000 0.911 114 D CB 0.995 41.681 40.800 -0.189 0.000 1.052 114 D HN 0.149 nan 8.370 nan 0.000 0.508 115 P HA -0.133 nan 4.420 nan 0.000 0.218 115 P C 1.125 178.362 177.300 -0.106 0.000 1.148 115 P CA 0.802 63.833 63.100 -0.115 0.000 0.822 115 P CB 0.521 32.175 31.700 -0.078 0.000 0.784 116 E N -0.195 119.949 120.200 -0.094 0.000 2.110 116 E HA -0.170 4.192 4.350 0.020 0.000 0.193 116 E C 1.769 178.318 176.600 -0.085 0.000 0.988 116 E CA 0.962 57.325 56.400 -0.063 0.000 0.804 116 E CB -1.201 28.471 29.700 -0.047 0.000 0.745 116 E HN 0.044 nan 8.360 nan 0.000 0.458 117 L N 0.022 121.132 121.223 -0.188 0.000 2.156 117 L HA 0.136 4.488 4.340 0.020 0.000 0.208 117 L C 2.165 178.782 176.870 -0.423 0.000 1.095 117 L CA 1.788 56.433 54.840 -0.325 0.000 0.770 117 L CB -0.864 40.916 42.059 -0.465 0.000 0.914 117 L HN 0.207 nan 8.230 nan 0.000 0.439 118 A N -0.476 122.141 122.820 -0.339 0.000 1.902 118 A HA -0.145 4.187 4.320 0.020 0.000 0.217 118 A C 2.450 179.967 177.584 -0.110 0.000 1.181 118 A CA 1.772 53.650 52.037 -0.266 0.000 0.623 118 A CB -1.085 17.796 19.000 -0.198 0.000 0.818 118 A HN 0.517 nan 8.150 nan 0.000 0.443 119 A N -1.796 120.985 122.820 -0.064 0.000 1.933 119 A HA -0.106 4.226 4.320 0.020 0.000 0.218 119 A C 2.132 179.735 177.584 0.032 0.000 1.175 119 A CA 1.596 53.628 52.037 -0.008 0.000 0.628 119 A CB -0.780 18.221 19.000 0.002 0.000 0.814 119 A HN 0.671 nan 8.150 nan 0.000 0.444 120 Y N -0.931 119.327 120.300 -0.070 0.000 2.145 120 Y HA -0.215 4.346 4.550 0.018 0.000 0.286 120 Y C 1.996 177.858 175.900 -0.062 0.000 1.145 120 Y CA 1.956 60.048 58.100 -0.012 0.000 1.148 120 Y CB -0.283 38.178 38.460 0.002 0.000 0.981 120 Y HN 0.308 nan 8.280 nan 0.000 0.507 121 F N 0.695 120.475 119.950 -0.282 0.000 2.269 121 F HA -0.200 4.340 4.527 0.022 0.000 0.301 121 F C 2.091 177.635 175.800 -0.427 0.000 1.082 121 F CA 1.216 58.783 58.000 -0.723 0.000 1.360 121 F CB -0.975 37.775 39.000 -0.417 0.000 1.041 121 F HN 0.153 nan 8.300 nan 0.000 0.512 122 D N 0.303 120.701 120.400 -0.003 0.000 2.178 122 D HA -0.110 4.542 4.640 0.020 0.000 0.201 122 D C 0.984 177.320 176.300 0.059 0.000 0.980 122 D CA 0.787 54.805 54.000 0.031 0.000 0.842 122 D CB -0.177 40.635 40.800 0.019 0.000 0.948 122 D HN 0.153 nan 8.370 nan 0.000 0.472 123 I N 0.226 120.826 120.570 0.050 0.000 2.505 123 I HA 0.132 4.314 4.170 0.020 0.000 0.287 123 I C 1.554 177.763 176.117 0.153 0.000 1.104 123 I CA 0.358 61.696 61.300 0.062 0.000 1.387 123 I CB 0.657 38.634 38.000 -0.039 0.000 1.404 123 I HN 0.159 nan 8.210 nan 0.000 0.528 124 G N 4.968 113.814 108.800 0.078 0.000 2.175 124 G HA2 -0.274 3.698 3.960 0.020 0.000 0.244 124 G HA3 -0.274 3.698 3.960 0.020 0.000 0.244 124 G C 0.635 175.587 174.900 0.086 0.000 0.982 124 G CA 0.299 45.429 45.100 0.051 0.000 0.641 124 G HN 0.795 nan 8.290 nan 0.000 0.527 125 D N 0.534 121.012 120.400 0.130 0.000 2.363 125 D HA 0.076 4.728 4.640 0.020 0.000 0.226 125 D C 1.593 177.957 176.300 0.107 0.000 1.020 125 D CA 1.050 55.143 54.000 0.155 0.000 0.892 125 D CB -0.044 40.856 40.800 0.167 0.000 0.900 125 D HN 0.359 nan 8.370 nan 0.000 0.531 126 E N 0.205 120.442 120.200 0.063 0.000 2.400 126 E HA 0.168 4.530 4.350 0.020 0.000 0.195 126 E C 2.004 178.604 176.600 0.001 0.000 1.012 126 E CA 0.574 56.995 56.400 0.036 0.000 0.875 126 E CB 0.167 29.886 29.700 0.032 0.000 0.859 126 E HN 0.412 nan 8.360 nan 0.000 0.498 127 A N 1.662 124.477 122.820 -0.008 0.000 1.883 127 A HA -0.192 4.140 4.320 0.020 0.000 0.217 127 A C 2.223 179.751 177.584 -0.094 0.000 1.186 127 A CA 1.301 53.314 52.037 -0.040 0.000 0.624 127 A CB -0.529 18.448 19.000 -0.037 0.000 0.822 127 A HN 0.239 nan 8.150 nan 0.000 0.444 128 I N 0.058 120.542 120.570 -0.143 0.000 2.208 128 I HA -0.193 3.989 4.170 0.020 0.000 0.245 128 I C 2.256 178.218 176.117 -0.257 0.000 1.097 128 I CA 1.599 62.708 61.300 -0.318 0.000 1.363 128 I CB -0.419 37.256 38.000 -0.542 0.000 1.051 128 I HN 0.117 nan 8.210 nan 0.000 0.413 129 V N 1.119 120.951 119.914 -0.138 0.000 2.343 129 V HA -0.248 3.884 4.120 0.020 0.000 0.247 129 V C 2.577 178.640 176.094 -0.051 0.000 1.051 129 V CA 2.017 64.276 62.300 -0.069 0.000 1.036 129 V CB -0.963 30.857 31.823 -0.005 0.000 0.654 129 V HN 0.422 nan 8.190 nan 0.000 0.451 130 E N 0.127 120.298 120.200 -0.047 0.000 2.077 130 E HA -0.159 4.203 4.350 0.020 0.000 0.193 130 E C 2.338 178.910 176.600 -0.047 0.000 0.989 130 E CA 1.284 57.664 56.400 -0.033 0.000 0.800 130 E CB -0.514 29.170 29.700 -0.027 0.000 0.746 130 E HN 0.501 nan 8.360 nan 0.000 0.452 131 V N 1.497 121.363 119.914 -0.081 0.000 2.407 131 V HA -0.225 3.907 4.120 0.020 0.000 0.248 131 V C 2.497 178.546 176.094 -0.076 0.000 1.055 131 V CA 1.294 63.542 62.300 -0.087 0.000 1.049 131 V CB -0.468 31.277 31.823 -0.131 0.000 0.662 131 V HN 0.164 nan 8.190 nan 0.000 0.455 132 L N -0.092 121.077 121.223 -0.090 0.000 2.044 132 L HA -0.117 4.235 4.340 0.020 0.000 0.205 132 L C 2.352 179.217 176.870 -0.007 0.000 1.075 132 L CA 1.515 56.325 54.840 -0.049 0.000 0.747 132 L CB -0.634 41.393 42.059 -0.054 0.000 0.903 132 L HN 0.338 nan 8.230 nan 0.000 0.435 133 N N -0.099 118.600 118.700 -0.001 0.000 2.244 133 N HA -0.176 4.576 4.740 0.020 0.000 0.183 133 N C 1.782 177.298 175.510 0.010 0.000 1.016 133 N CA 0.853 53.915 53.050 0.019 0.000 0.866 133 N CB -0.265 38.237 38.487 0.024 0.000 0.980 133 N HN 0.184 nan 8.380 nan 0.000 0.430 134 R N 0.222 120.719 120.500 -0.004 0.000 2.280 134 R HA 0.138 4.490 4.340 0.020 0.000 0.207 134 R C 0.726 177.023 176.300 -0.005 0.000 1.043 134 R CA 0.798 56.894 56.100 -0.006 0.000 1.006 134 R CB 0.097 30.387 30.300 -0.015 0.000 0.885 134 R HN 0.157 nan 8.270 nan 0.000 0.467 135 A N -0.437 122.380 122.820 -0.004 0.000 2.470 135 A HA 0.204 4.535 4.320 0.020 0.000 0.251 135 A C 0.099 177.688 177.584 0.010 0.000 1.245 135 A CA -0.227 51.809 52.037 -0.001 0.000 0.932 135 A CB 0.520 19.515 19.000 -0.007 0.000 1.037 135 A HN 0.167 nan 8.150 nan 0.000 0.522 136 S N -0.573 115.137 115.700 0.016 0.000 2.482 136 S HA 0.419 4.901 4.470 0.020 0.000 0.303 136 S C 1.200 175.812 174.600 0.021 0.000 1.091 136 S CA 0.300 58.516 58.200 0.026 0.000 1.057 136 S CB 1.296 64.523 63.200 0.045 0.000 1.031 136 S HN 0.520 nan 8.310 nan 0.000 0.485 137 T N 0.449 115.014 114.554 0.019 0.000 3.081 137 T HA 0.360 4.721 4.350 0.020 0.000 0.255 137 T C 0.665 175.371 174.700 0.011 0.000 1.113 137 T CA 0.804 62.911 62.100 0.012 0.000 1.082 137 T CB -0.281 68.592 68.868 0.009 0.000 0.939 137 T HN 0.755 nan 8.240 nan 0.000 0.506 138 E N 0.222 120.432 120.200 0.016 0.000 2.412 138 E HA 0.867 5.229 4.350 0.020 0.000 0.255 138 E C -0.084 176.525 176.600 0.015 0.000 0.933 138 E CA -0.661 55.743 56.400 0.007 0.000 0.823 138 E CB 0.440 30.138 29.700 -0.002 0.000 1.352 138 E HN 0.775 nan 8.360 nan 0.000 0.406 143 P HA 0.146 nan 4.420 nan 0.000 0.269 143 P C -2.800 174.625 177.300 0.209 0.000 1.217 143 P CA -1.044 62.131 63.100 0.124 0.000 0.783 143 P CB -0.075 31.657 31.700 0.054 0.000 0.898 144 P HA 0.089 nan 4.420 nan 0.000 0.261 144 P C 1.006 178.425 177.300 0.197 0.000 1.183 144 P CA 1.384 64.578 63.100 0.157 0.000 0.761 144 P CB -0.181 31.586 31.700 0.112 0.000 0.785 145 G N 2.532 111.448 108.800 0.194 0.000 2.176 145 G HA2 -0.277 3.695 3.960 0.020 0.000 0.253 145 G HA3 -0.277 3.695 3.960 0.020 0.000 0.253 145 G C 1.040 176.070 174.900 0.216 0.000 0.979 145 G CA 0.140 45.351 45.100 0.185 0.000 0.641 145 G HN 0.577 nan 8.290 nan 0.000 0.530 146 W N 0.897 122.233 121.300 0.060 0.000 2.355 146 W HA -0.017 4.657 4.660 0.024 0.000 0.309 146 W C 2.382 178.885 176.519 -0.027 0.000 1.206 146 W CA 2.448 59.793 57.345 0.001 0.000 1.284 146 W CB -0.518 28.913 29.460 -0.048 0.000 1.145 146 W HN 0.528 nan 8.180 nan 0.000 0.502 147 A N 0.774 123.614 122.820 0.033 0.000 1.902 147 A HA -0.234 4.098 4.320 0.020 0.000 0.217 147 A C 2.022 179.572 177.584 -0.057 0.000 1.181 147 A CA 1.912 53.909 52.037 -0.066 0.000 0.623 147 A CB -1.030 18.004 19.000 0.056 0.000 0.818 147 A HN 0.416 nan 8.150 nan 0.000 0.443 148 R N -0.442 120.075 120.500 0.029 0.000 2.073 148 R HA -0.139 4.213 4.340 0.020 0.000 0.234 148 R C 2.367 178.775 176.300 0.180 0.000 1.134 148 R CA 1.766 57.938 56.100 0.119 0.000 0.952 148 R CB -0.237 30.169 30.300 0.177 0.000 0.850 148 R HN 0.495 nan 8.270 nan 0.000 0.433 149 R N -0.416 120.122 120.500 0.062 0.000 2.096 149 R HA -0.078 4.274 4.340 0.020 0.000 0.235 149 R C 2.257 178.461 176.300 -0.160 0.000 1.127 149 R CA 1.465 57.580 56.100 0.024 0.000 0.968 149 R CB -0.286 29.977 30.300 -0.061 0.000 0.861 149 R HN 0.104 nan 8.270 nan 0.000 0.440 150 V N 0.436 120.097 119.914 -0.421 0.000 2.358 150 V HA -0.213 3.919 4.120 0.020 0.000 0.246 150 V C 1.842 177.784 176.094 -0.254 0.000 1.047 150 V CA 1.583 63.605 62.300 -0.462 0.000 1.035 150 V CB -0.502 30.924 31.823 -0.662 0.000 0.658 150 V HN 0.220 nan 8.190 nan 0.000 0.452 151 F N -0.191 119.580 119.950 -0.298 0.000 2.095 151 F HA -0.246 4.291 4.527 0.018 0.000 0.298 151 F C 2.017 177.583 175.800 -0.390 0.000 1.104 151 F CA 1.977 59.762 58.000 -0.357 0.000 1.232 151 F CB -0.331 38.415 39.000 -0.423 0.000 0.987 151 F HN 0.161 nan 8.300 nan 0.000 0.475 152 W N -0.117 121.187 121.300 0.007 0.000 2.436 152 W HA 0.011 4.678 4.660 0.011 0.000 0.284 152 W C 2.516 178.821 176.519 -0.356 0.000 1.225 152 W CA 1.104 58.370 57.345 -0.131 0.000 1.271 152 W CB -0.574 28.902 29.460 0.027 0.000 1.114 152 W HN 0.090 nan 8.180 nan 0.000 0.559 153 A N -0.034 122.716 122.820 -0.116 0.000 1.930 153 A HA -0.136 4.196 4.320 0.020 0.000 0.217 153 A C 1.888 179.333 177.584 -0.231 0.000 1.175 153 A CA 1.143 53.068 52.037 -0.186 0.000 0.627 153 A CB -0.888 18.005 19.000 -0.179 0.000 0.815 153 A HN 0.268 nan 8.150 nan 0.000 0.443 154 L N -0.993 120.041 121.223 -0.314 0.000 2.093 154 L HA -0.185 4.167 4.340 0.020 0.000 0.208 154 L C 2.745 179.348 176.870 -0.445 0.000 1.085 154 L CA 0.880 55.505 54.840 -0.358 0.000 0.755 154 L CB -0.469 41.350 42.059 -0.400 0.000 0.904 154 L HN 0.320 nan 8.230 nan 0.000 0.435 155 M N -0.556 118.695 119.600 -0.582 0.000 2.117 155 M HA -0.230 4.262 4.480 0.020 0.000 0.262 155 M C 2.212 178.168 176.300 -0.574 0.000 1.065 155 M CA 1.781 56.689 55.300 -0.654 0.000 1.114 155 M CB -1.018 31.221 32.600 -0.600 0.000 1.361 155 M HN 0.333 nan 8.290 nan 0.000 0.408 156 Q N -0.606 119.066 119.800 -0.213 0.000 2.172 156 Q HA 0.004 4.356 4.340 0.020 0.000 0.200 156 Q C 2.185 178.147 176.000 -0.064 0.000 0.964 156 Q CA 1.289 57.103 55.803 0.018 0.000 0.855 156 Q CB -0.241 28.521 28.738 0.039 0.000 0.918 156 Q HN 0.560 nan 8.270 nan 0.000 0.444 157 A N 1.102 123.832 122.820 -0.151 0.000 1.940 157 A HA -0.142 4.190 4.320 0.020 0.000 0.219 157 A C 2.249 179.740 177.584 -0.155 0.000 1.176 157 A CA 1.676 53.634 52.037 -0.131 0.000 0.631 157 A CB -1.163 17.749 19.000 -0.148 0.000 0.814 157 A HN 0.476 nan 8.150 nan 0.000 0.446 158 G N -1.357 107.278 108.800 -0.276 0.000 2.421 158 G HA2 -0.204 3.768 3.960 0.020 0.000 0.216 158 G HA3 -0.204 3.768 3.960 0.020 0.000 0.216 158 G C 1.413 176.178 174.900 -0.225 0.000 1.171 158 G CA 1.214 46.127 45.100 -0.311 0.000 0.775 158 G HN 0.550 nan 8.290 nan 0.000 0.543 159 Y N 1.430 121.701 120.300 -0.050 0.000 2.224 159 Y HA -0.022 4.535 4.550 0.013 0.000 0.289 159 Y C 2.895 178.782 175.900 -0.021 0.000 1.146 159 Y CA 1.064 59.151 58.100 -0.021 0.000 1.182 159 Y CB -0.207 38.254 38.460 0.002 0.000 0.983 159 Y HN 0.214 nan 8.280 nan 0.000 0.524 160 E N -0.040 120.222 120.200 0.104 0.000 2.072 160 E HA -0.155 4.207 4.350 0.020 0.000 0.191 160 E C 2.495 179.106 176.600 0.019 0.000 0.985 160 E CA 1.075 57.506 56.400 0.052 0.000 0.801 160 E CB -0.523 29.189 29.700 0.021 0.000 0.750 160 E HN 0.436 nan 8.360 nan 0.000 0.452 161 A N 1.744 124.557 122.820 -0.011 0.000 1.940 161 A HA -0.098 4.234 4.320 0.020 0.000 0.219 161 A C 2.421 180.001 177.584 -0.006 0.000 1.176 161 A CA 1.933 53.957 52.037 -0.022 0.000 0.631 161 A CB -0.486 18.484 19.000 -0.051 0.000 0.814 161 A HN 0.271 nan 8.150 nan 0.000 0.446 162 A N -0.064 122.762 122.820 0.009 0.000 1.929 162 A HA -0.104 4.228 4.320 0.020 0.000 0.216 162 A C 2.049 179.652 177.584 0.031 0.000 1.176 162 A CA 1.582 53.634 52.037 0.025 0.000 0.628 162 A CB -0.377 18.655 19.000 0.054 0.000 0.816 162 A HN 0.547 nan 8.150 nan 0.000 0.444 163 K N -0.244 120.179 120.400 0.038 0.000 2.209 163 K HA -0.104 4.228 4.320 0.020 0.000 0.204 163 K C 0.305 176.912 176.600 0.011 0.000 1.048 163 K CA 1.216 57.518 56.287 0.024 0.000 0.940 163 K CB -0.116 32.399 32.500 0.025 0.000 0.729 163 K HN 0.274 nan 8.250 nan 0.000 0.451 164 D N -0.301 120.104 120.400 0.008 0.000 2.325 164 D HA 0.070 4.722 4.640 0.020 0.000 0.234 164 D C 0.791 177.091 176.300 0.001 0.000 1.122 164 D CA 0.402 54.403 54.000 0.002 0.000 0.850 164 D CB 0.560 41.359 40.800 -0.002 0.000 0.921 164 D HN 0.380 nan 8.370 nan 0.000 0.513 165 G N 1.088 109.891 108.800 0.004 0.000 2.159 165 G HA2 -0.326 3.646 3.960 0.020 0.000 0.256 165 G HA3 -0.326 3.646 3.960 0.020 0.000 0.256 165 G C 0.409 175.310 174.900 0.003 0.000 0.977 165 G CA 0.197 45.299 45.100 0.004 0.000 0.652 165 G HN 0.365 nan 8.290 nan 0.000 0.531 166 M N 1.623 121.223 119.600 -0.001 0.000 2.219 166 M HA 0.427 4.919 4.480 0.020 0.000 0.353 166 M C -1.897 174.404 176.300 0.002 0.000 1.304 166 M CA -1.481 53.817 55.300 -0.004 0.000 1.115 166 M CB 0.644 33.234 32.600 -0.017 0.000 1.664 166 M HN -0.025 nan 8.290 nan 0.000 0.459 167 P HA 0.099 nan 4.420 nan 0.000 0.271 167 P C -0.197 177.118 177.300 0.025 0.000 1.216 167 P CA -0.135 62.979 63.100 0.022 0.000 0.776 167 P CB 0.540 32.259 31.700 0.033 0.000 0.881 168 R N 2.691 123.210 120.500 0.032 0.000 2.112 168 R HA -0.285 4.067 4.340 0.020 0.000 0.242 168 R C 2.052 178.367 176.300 0.025 0.000 1.137 168 R CA 1.795 57.908 56.100 0.023 0.000 0.944 168 R CB -0.769 29.552 30.300 0.036 0.000 0.857 168 R HN 0.632 nan 8.270 nan 0.000 0.435 169 H N 0.125 119.180 119.070 -0.024 0.000 2.387 169 H HA -0.159 4.407 4.556 0.016 0.000 0.299 169 H C 1.936 177.243 175.328 -0.034 0.000 1.099 169 H CA 2.123 58.154 56.048 -0.027 0.000 1.315 169 H CB 0.096 29.846 29.762 -0.020 0.000 1.380 169 H HN 0.442 nan 8.280 nan 0.000 0.513 170 Q N 0.146 119.971 119.800 0.041 0.000 2.123 170 Q HA -0.065 4.287 4.340 0.020 0.000 0.199 170 Q C 2.618 178.570 176.000 -0.081 0.000 0.966 170 Q CA 1.036 56.833 55.803 -0.011 0.000 0.845 170 Q CB 0.175 28.927 28.738 0.024 0.000 0.907 170 Q HN 0.515 nan 8.270 nan 0.000 0.439 171 I N -0.210 120.310 120.570 -0.083 0.000 2.226 171 I HA -0.264 3.918 4.170 0.020 0.000 0.245 171 I C 2.149 178.169 176.117 -0.162 0.000 1.100 171 I CA 0.730 61.960 61.300 -0.118 0.000 1.374 171 I CB -0.175 37.757 38.000 -0.113 0.000 1.057 171 I HN 0.076 nan 8.210 nan 0.000 0.413 172 V N 0.780 120.587 119.914 -0.179 0.000 2.307 172 V HA -0.283 3.849 4.120 0.020 0.000 0.245 172 V C 2.074 178.041 176.094 -0.211 0.000 1.045 172 V CA 2.000 64.178 62.300 -0.204 0.000 1.024 172 V CB -0.675 31.023 31.823 -0.208 0.000 0.651 172 V HN 0.379 nan 8.190 nan 0.000 0.449 173 D N 0.567 120.816 120.400 -0.252 0.000 2.123 173 D HA -0.162 4.490 4.640 0.020 0.000 0.196 173 D C 2.175 178.397 176.300 -0.131 0.000 0.992 173 D CA 1.766 55.651 54.000 -0.192 0.000 0.833 173 D CB -0.353 40.343 40.800 -0.175 0.000 0.954 173 D HN 0.461 nan 8.370 nan 0.000 0.455 174 A N 0.415 123.159 122.820 -0.126 0.000 1.897 174 A HA -0.076 4.256 4.320 0.020 0.000 0.215 174 A C 2.384 179.892 177.584 -0.128 0.000 1.181 174 A CA 0.695 52.667 52.037 -0.108 0.000 0.620 174 A CB -0.632 18.309 19.000 -0.099 0.000 0.821 174 A HN 0.172 nan 8.150 nan 0.000 0.443 175 I N -0.547 119.923 120.570 -0.166 0.000 2.163 175 I HA -0.297 3.885 4.170 0.020 0.000 0.243 175 I C 2.659 178.680 176.117 -0.160 0.000 1.085 175 I CA 1.248 62.425 61.300 -0.204 0.000 1.347 175 I CB -0.320 37.510 38.000 -0.282 0.000 1.044 175 I HN 0.273 nan 8.210 nan 0.000 0.408 176 M N -0.011 119.508 119.600 -0.134 0.000 2.108 176 M HA -0.175 4.317 4.480 0.020 0.000 0.261 176 M C 2.436 178.695 176.300 -0.069 0.000 1.066 176 M CA 2.004 57.248 55.300 -0.092 0.000 1.107 176 M CB -1.547 31.001 32.600 -0.087 0.000 1.356 176 M HN 0.249 nan 8.290 nan 0.000 0.406 177 T N 0.281 114.793 114.554 -0.071 0.000 2.821 177 T HA -0.068 4.294 4.350 0.020 0.000 0.267 177 T C 2.095 176.769 174.700 -0.044 0.000 1.046 177 T CA 1.644 63.715 62.100 -0.049 0.000 1.139 177 T CB -0.169 68.671 68.868 -0.046 0.000 0.871 177 T HN 0.348 nan 8.240 nan 0.000 0.454 178 S N 1.433 117.094 115.700 -0.064 0.000 2.368 178 S HA 0.038 4.520 4.470 0.020 0.000 0.225 178 S C 2.017 176.588 174.600 -0.048 0.000 1.030 178 S CA 0.829 58.993 58.200 -0.061 0.000 0.999 178 S CB -0.449 62.694 63.200 -0.095 0.000 0.844 178 S HN 0.351 nan 8.310 nan 0.000 0.459 179 L N 1.113 122.300 121.223 -0.060 0.000 2.083 179 L HA -0.096 4.256 4.340 0.020 0.000 0.209 179 L C 2.675 179.550 176.870 0.008 0.000 1.083 179 L CA 1.549 56.370 54.840 -0.032 0.000 0.752 179 L CB -0.756 41.288 42.059 -0.026 0.000 0.899 179 L HN 0.472 nan 8.230 nan 0.000 0.433 180 T N -5.833 108.723 114.554 0.002 0.000 3.040 180 T HA 0.081 4.443 4.350 0.020 0.000 0.250 180 T C 1.229 175.943 174.700 0.024 0.000 1.058 180 T CA 0.540 62.650 62.100 0.018 0.000 0.988 180 T CB 0.340 69.211 68.868 0.005 0.000 0.993 180 T HN 0.344 nan 8.240 nan 0.000 0.519 181 S N -1.131 114.581 115.700 0.019 0.000 2.648 181 S HA 0.548 5.030 4.470 0.020 0.000 0.270 181 S C 1.204 175.820 174.600 0.026 0.000 1.034 181 S CA 0.250 58.464 58.200 0.023 0.000 1.376 181 S CB -0.034 63.172 63.200 0.010 0.000 1.227 181 S HN 1.346 nan 8.310 nan 0.000 0.676 182 G N 3.005 111.817 108.800 0.021 0.000 2.598 182 G HA2 -0.222 3.750 3.960 0.020 0.000 0.244 182 G HA3 -0.222 3.750 3.960 0.020 0.000 0.244 182 G C 0.375 175.279 174.900 0.007 0.000 1.302 182 G CA 0.429 45.543 45.100 0.022 0.000 0.903 182 G HN 1.369 nan 8.290 nan 0.000 0.575 183 I N -2.212 118.364 120.570 0.011 0.000 4.730 183 I HA 0.532 4.714 4.170 0.020 0.000 0.332 183 I C 0.904 177.025 176.117 0.006 0.000 1.299 183 I CA 0.204 61.505 61.300 0.002 0.000 1.294 183 I CB 0.171 38.168 38.000 -0.005 0.000 1.317 183 I HN 0.802 nan 8.210 nan 0.000 0.457 184 I N -0.829 119.749 120.570 0.014 0.000 3.206 184 I HA 0.763 4.945 4.170 0.020 0.000 0.313 184 I C -0.875 175.252 176.117 0.015 0.000 1.103 184 I CA -0.687 60.621 61.300 0.013 0.000 0.985 184 I CB 2.325 40.334 38.000 0.015 0.000 1.240 184 I HN -0.215 nan 8.210 nan 0.000 0.464 185 T N 3.383 117.944 114.554 0.012 0.000 2.879 185 T HA 0.638 5.000 4.350 0.020 0.000 0.290 185 T C -0.349 174.357 174.700 0.011 0.000 0.993 185 T CA -0.432 61.675 62.100 0.012 0.000 0.975 185 T CB 1.416 70.289 68.868 0.009 0.000 0.981 185 T HN 0.413 nan 8.240 nan 0.000 0.439 186 L N 0.000 121.230 121.223 0.011 0.000 2.949 186 L HA 0.000 4.352 4.340 0.020 0.000 0.249 186 L CA 0.000 54.846 54.840 0.009 0.000 0.813 186 L CB 0.000 42.065 42.059 0.011 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502