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 1g3w_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEASR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDXXXHIT DATA SEQUENCE LSHNGKDVEL LDDLAHTIRI E 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.839 176.870 -0.051 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 4 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 5 V N 1.115 120.962 119.914 -0.111 0.000 1.909 5 V HA -0.020 4.098 4.120 -0.002 0.000 0.253 5 V C 0.311 176.098 176.094 -0.511 0.000 1.734 5 V CA 0.289 62.339 62.300 -0.418 0.000 1.661 5 V CB -0.968 30.796 31.823 -0.098 0.000 1.552 5 V HN 0.522 nan 8.190 nan 0.000 0.506 6 D N 2.262 122.396 120.400 -0.444 0.000 2.493 6 D HA -0.010 4.629 4.640 -0.002 0.000 0.240 6 D C 1.682 177.850 176.300 -0.219 0.000 1.142 6 D CA 0.652 54.512 54.000 -0.233 0.000 0.872 6 D CB 1.771 42.506 40.800 -0.108 0.000 1.173 6 D HN 0.580 nan 8.370 nan 0.000 0.467 7 T N -0.363 114.139 114.554 -0.086 0.000 2.867 7 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 7 T C 1.796 176.569 174.700 0.122 0.000 1.057 7 T CA 1.116 63.245 62.100 0.049 0.000 1.136 7 T CB -0.160 68.740 68.868 0.054 0.000 0.874 7 T HN 0.280 nan 8.240 nan 0.000 0.466 8 T N 2.064 116.620 114.554 0.004 0.000 2.746 8 T HA -0.069 4.280 4.350 -0.002 0.000 0.267 8 T C 1.897 176.656 174.700 0.098 0.000 1.039 8 T CA 1.547 63.652 62.100 0.008 0.000 1.142 8 T CB -0.326 68.523 68.868 -0.032 0.000 0.866 8 T HN 0.589 nan 8.240 nan 0.000 0.444 9 E N 0.509 120.763 120.200 0.089 0.000 2.110 9 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 9 E C 2.164 178.896 176.600 0.220 0.000 0.988 9 E CA 0.882 57.375 56.400 0.155 0.000 0.804 9 E CB -0.197 29.634 29.700 0.219 0.000 0.745 9 E HN 0.439 nan 8.360 nan 0.000 0.458 10 M N -0.269 119.484 119.600 0.256 0.000 2.099 10 M HA -0.196 4.283 4.480 -0.002 0.000 0.262 10 M C 1.758 178.169 176.300 0.185 0.000 1.067 10 M CA 1.542 56.986 55.300 0.240 0.000 1.124 10 M CB -0.046 32.691 32.600 0.228 0.000 1.353 10 M HN 0.099 nan 8.290 nan 0.000 0.410 11 Y N 0.583 120.913 120.300 0.050 0.000 2.181 11 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 11 Y C 2.089 178.017 175.900 0.047 0.000 1.146 11 Y CA 1.610 59.734 58.100 0.039 0.000 1.164 11 Y CB -0.656 37.820 38.460 0.027 0.000 0.982 11 Y HN 0.223 nan 8.280 nan 0.000 0.515 12 L N -0.590 120.759 121.223 0.210 0.000 2.083 12 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 12 L C 2.618 179.566 176.870 0.131 0.000 1.083 12 L CA 1.518 56.447 54.840 0.149 0.000 0.752 12 L CB -0.458 41.673 42.059 0.120 0.000 0.899 12 L HN 0.110 nan 8.230 nan 0.000 0.433 13 R N -0.362 120.192 120.500 0.090 0.000 2.115 13 R HA -0.125 4.213 4.340 -0.002 0.000 0.230 13 R C 2.153 178.491 176.300 0.063 0.000 1.111 13 R CA 1.674 57.794 56.100 0.033 0.000 0.976 13 R CB -0.164 30.099 30.300 -0.061 0.000 0.870 13 R HN 0.231 nan 8.270 nan 0.000 0.445 14 T N 1.371 115.950 114.554 0.041 0.000 2.674 14 T HA -0.112 4.237 4.350 -0.002 0.000 0.265 14 T C 1.814 176.539 174.700 0.042 0.000 1.039 14 T CA 1.664 63.769 62.100 0.009 0.000 1.150 14 T CB -0.147 68.683 68.868 -0.062 0.000 0.864 14 T HN 0.201 nan 8.240 nan 0.000 0.427 15 I N -0.114 120.498 120.570 0.070 0.000 2.264 15 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 15 I C 2.271 178.432 176.117 0.072 0.000 1.111 15 I CA 1.468 62.807 61.300 0.065 0.000 1.382 15 I CB -0.394 37.655 38.000 0.081 0.000 1.060 15 I HN 0.219 nan 8.210 nan 0.000 0.418 16 Y N 1.816 122.116 120.300 -0.000 0.000 2.181 16 Y HA -0.248 4.300 4.550 -0.003 0.000 0.288 16 Y C 2.451 178.342 175.900 -0.015 0.000 1.146 16 Y CA 1.701 59.798 58.100 -0.004 0.000 1.164 16 Y CB -0.214 38.244 38.460 -0.003 0.000 0.982 16 Y HN 0.166 nan 8.280 nan 0.000 0.515 17 E N -0.041 120.295 120.200 0.226 0.000 2.051 17 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 17 E C 2.277 178.891 176.600 0.023 0.000 0.991 17 E CA 1.512 57.985 56.400 0.122 0.000 0.799 17 E CB -0.327 29.402 29.700 0.049 0.000 0.748 17 E HN 0.465 nan 8.360 nan 0.000 0.449 18 L N 1.033 122.257 121.223 0.002 0.000 1.989 18 L HA -0.253 4.086 4.340 -0.002 0.000 0.211 18 L C 2.457 179.299 176.870 -0.047 0.000 1.071 18 L CA 1.502 56.328 54.840 -0.023 0.000 0.749 18 L CB -0.573 41.474 42.059 -0.019 0.000 0.890 18 L HN 0.182 nan 8.230 nan 0.000 0.431 19 E N -0.109 120.044 120.200 -0.078 0.000 2.049 19 E HA -0.314 4.035 4.350 -0.002 0.000 0.198 19 E C 2.077 178.606 176.600 -0.119 0.000 1.007 19 E CA 1.609 57.940 56.400 -0.114 0.000 0.809 19 E CB -0.178 29.408 29.700 -0.189 0.000 0.749 19 E HN 0.449 nan 8.360 nan 0.000 0.450 20 E N 0.807 120.917 120.200 -0.151 0.000 2.086 20 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 20 E C 1.740 178.316 176.600 -0.040 0.000 1.012 20 E CA 1.524 57.866 56.400 -0.097 0.000 0.812 20 E CB 0.036 29.719 29.700 -0.028 0.000 0.743 20 E HN 0.266 nan 8.360 nan 0.000 0.453 21 E N -1.538 118.645 120.200 -0.028 0.000 2.418 21 E HA -0.029 4.320 4.350 -0.002 0.000 0.197 21 E C 1.081 177.665 176.600 -0.026 0.000 1.026 21 E CA 0.409 56.797 56.400 -0.020 0.000 0.862 21 E CB 0.214 29.902 29.700 -0.021 0.000 0.799 21 E HN 0.509 nan 8.360 nan 0.000 0.518 22 G N 0.554 109.332 108.800 -0.037 0.000 2.157 22 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.239 22 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.239 22 G C 0.341 175.222 174.900 -0.031 0.000 0.982 22 G CA 0.128 45.207 45.100 -0.034 0.000 0.650 22 G HN 0.141 nan 8.290 nan 0.000 0.527 23 V N 1.059 120.954 119.914 -0.030 0.000 2.834 23 V HA 0.537 4.655 4.120 -0.002 0.000 0.301 23 V C 1.140 177.218 176.094 -0.026 0.000 1.066 23 V CA 0.246 62.531 62.300 -0.025 0.000 1.052 23 V CB 1.494 33.303 31.823 -0.024 0.000 1.021 23 V HN 0.271 nan 8.190 nan 0.000 0.480 24 T N 5.731 120.273 114.554 -0.020 0.000 2.761 24 T HA 0.222 4.571 4.350 -0.002 0.000 0.296 24 T C -2.196 172.497 174.700 -0.013 0.000 0.934 24 T CA -0.635 61.455 62.100 -0.017 0.000 1.091 24 T CB 0.850 69.711 68.868 -0.012 0.000 0.896 24 T HN 0.594 nan 8.240 nan 0.000 0.515 25 P HA 0.178 nan 4.420 nan 0.000 0.256 25 P C -0.688 176.616 177.300 0.006 0.000 1.688 25 P CA -0.049 63.049 63.100 -0.002 0.000 1.162 25 P CB -0.109 31.593 31.700 0.002 0.000 1.870 26 L N 2.782 124.007 121.223 0.003 0.000 2.343 26 L HA 0.373 4.712 4.340 -0.002 0.000 0.275 26 L C 2.209 179.088 176.870 0.014 0.000 1.056 26 L CA -0.982 53.862 54.840 0.008 0.000 0.804 26 L CB 1.151 43.212 42.059 0.003 0.000 1.203 26 L HN 0.119 nan 8.230 nan 0.000 0.440 27 R N 1.628 122.142 120.500 0.024 0.000 2.113 27 R HA -0.234 4.104 4.340 -0.002 0.000 0.244 27 R C 2.065 178.378 176.300 0.021 0.000 1.142 27 R CA 1.891 58.012 56.100 0.035 0.000 0.953 27 R CB -0.463 29.863 30.300 0.043 0.000 0.860 27 R HN 0.873 nan 8.270 nan 0.000 0.438 28 A N 1.013 123.840 122.820 0.012 0.000 1.978 28 A HA -0.161 4.157 4.320 -0.002 0.000 0.220 28 A C 1.978 179.557 177.584 -0.009 0.000 1.170 28 A CA 1.220 53.259 52.037 0.003 0.000 0.636 28 A CB -0.285 18.716 19.000 0.002 0.000 0.810 28 A HN 0.119 nan 8.150 nan 0.000 0.448 29 R N -0.241 120.253 120.500 -0.011 0.000 2.075 29 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 29 R C 1.983 178.261 176.300 -0.037 0.000 1.126 29 R CA 1.373 57.460 56.100 -0.022 0.000 0.963 29 R CB -0.951 29.338 30.300 -0.019 0.000 0.858 29 R HN 0.655 nan 8.270 nan 0.000 0.435 30 I N 0.752 121.300 120.570 -0.038 0.000 2.286 30 I HA -0.232 3.936 4.170 -0.002 0.000 0.248 30 I C 2.478 178.525 176.117 -0.115 0.000 1.115 30 I CA 1.303 62.554 61.300 -0.082 0.000 1.392 30 I CB -0.428 37.536 38.000 -0.059 0.000 1.065 30 I HN 0.080 nan 8.210 nan 0.000 0.418 31 A N 0.359 123.143 122.820 -0.060 0.000 1.902 31 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 31 A C 2.277 179.832 177.584 -0.048 0.000 1.181 31 A CA 1.905 53.914 52.037 -0.046 0.000 0.623 31 A CB -0.604 18.394 19.000 -0.003 0.000 0.818 31 A HN 0.488 nan 8.150 nan 0.000 0.443 32 E N -0.359 119.818 120.200 -0.039 0.000 2.012 32 E HA -0.255 4.094 4.350 -0.002 0.000 0.197 32 E C 2.310 178.882 176.600 -0.047 0.000 1.007 32 E CA 1.424 57.803 56.400 -0.035 0.000 0.816 32 E CB -0.226 29.456 29.700 -0.029 0.000 0.762 32 E HN 0.528 nan 8.360 nan 0.000 0.451 33 R N 0.121 120.586 120.500 -0.059 0.000 2.103 33 R HA -0.134 4.204 4.340 -0.002 0.000 0.242 33 R C 2.420 178.676 176.300 -0.074 0.000 1.142 33 R CA 1.513 57.574 56.100 -0.064 0.000 0.960 33 R CB -0.253 30.006 30.300 -0.069 0.000 0.858 33 R HN 0.305 nan 8.270 nan 0.000 0.439 34 L N 0.831 121.986 121.223 -0.114 0.000 2.465 34 L HA -0.012 4.327 4.340 -0.002 0.000 0.224 34 L C 0.084 176.912 176.870 -0.070 0.000 1.145 34 L CA 0.515 55.276 54.840 -0.131 0.000 0.834 34 L CB -0.149 41.742 42.059 -0.281 0.000 0.944 34 L HN 0.293 nan 8.230 nan 0.000 0.451 35 E N 0.628 120.797 120.200 -0.051 0.000 2.416 35 E HA -0.186 4.163 4.350 -0.002 0.000 0.249 35 E C -0.258 176.334 176.600 -0.013 0.000 1.124 35 E CA 0.577 56.963 56.400 -0.024 0.000 0.732 35 E CB -1.344 28.349 29.700 -0.012 0.000 1.286 35 E HN 0.549 nan 8.360 nan 0.000 0.394 36 Q N -0.196 119.592 119.800 -0.020 0.000 2.387 36 Q HA 0.462 4.801 4.340 -0.002 0.000 0.273 36 Q C 0.359 176.370 176.000 0.020 0.000 1.089 36 Q CA -0.437 55.373 55.803 0.012 0.000 0.824 36 Q CB 2.074 30.827 28.738 0.025 0.000 1.367 36 Q HN 0.247 nan 8.270 nan 0.000 0.443 37 S N -0.709 115.012 115.700 0.035 0.000 2.603 37 S HA 0.285 4.754 4.470 -0.002 0.000 0.268 37 S C 1.187 175.812 174.600 0.041 0.000 1.317 37 S CA -0.065 58.154 58.200 0.030 0.000 1.012 37 S CB 1.015 64.231 63.200 0.027 0.000 0.926 37 S HN 0.795 nan 8.310 nan 0.000 0.539 38 G N 1.192 110.010 108.800 0.031 0.000 2.418 38 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.217 38 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.217 38 G C -1.077 173.847 174.900 0.040 0.000 1.158 38 G CA 0.567 45.687 45.100 0.034 0.000 0.771 38 G HN 0.661 nan 8.290 nan 0.000 0.545 39 P HA 0.032 nan 4.420 nan 0.000 0.221 39 P C 1.912 179.233 177.300 0.035 0.000 1.150 39 P CA 1.258 64.375 63.100 0.028 0.000 0.800 39 P CB 0.051 31.763 31.700 0.021 0.000 0.787 40 T N -0.685 113.899 114.554 0.050 0.000 2.851 40 T HA -0.086 4.263 4.350 -0.002 0.000 0.262 40 T C 1.821 176.579 174.700 0.098 0.000 1.043 40 T CA 1.491 63.629 62.100 0.063 0.000 1.140 40 T CB -0.997 67.915 68.868 0.075 0.000 0.872 40 T HN -0.009 nan 8.240 nan 0.000 0.446 41 V N 2.089 122.094 119.914 0.151 0.000 2.295 41 V HA -0.165 3.953 4.120 -0.002 0.000 0.246 41 V C 2.537 178.711 176.094 0.133 0.000 1.049 41 V CA 2.209 64.663 62.300 0.258 0.000 1.024 41 V CB -1.582 30.393 31.823 0.254 0.000 0.648 41 V HN 0.577 nan 8.190 nan 0.000 0.447 42 S N -0.121 115.626 115.700 0.078 0.000 2.399 42 S HA -0.283 4.185 4.470 -0.002 0.000 0.231 42 S C 2.019 176.625 174.600 0.010 0.000 1.022 42 S CA 1.759 59.984 58.200 0.041 0.000 0.983 42 S CB -0.723 62.495 63.200 0.031 0.000 0.803 42 S HN 0.766 nan 8.310 nan 0.000 0.480 43 Q N 0.540 120.342 119.800 0.004 0.000 2.123 43 Q HA -0.032 4.307 4.340 -0.002 0.000 0.199 43 Q C 2.156 178.117 176.000 -0.064 0.000 0.966 43 Q CA 1.678 57.468 55.803 -0.021 0.000 0.845 43 Q CB -0.389 28.341 28.738 -0.013 0.000 0.907 43 Q HN 0.638 nan 8.270 nan 0.000 0.439 44 T N 0.339 114.828 114.554 -0.109 0.000 2.812 44 T HA -0.066 4.283 4.350 -0.002 0.000 0.264 44 T C 2.011 176.571 174.700 -0.233 0.000 1.042 44 T CA 0.902 62.842 62.100 -0.266 0.000 1.140 44 T CB -0.072 68.422 68.868 -0.624 0.000 0.870 44 T HN 0.028 nan 8.240 nan 0.000 0.445 45 V N 1.877 121.715 119.914 -0.127 0.000 2.407 45 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 45 V C 2.877 178.943 176.094 -0.046 0.000 1.055 45 V CA 1.555 63.822 62.300 -0.054 0.000 1.049 45 V CB -1.206 30.631 31.823 0.024 0.000 0.662 45 V HN 0.512 nan 8.190 nan 0.000 0.455 46 A N -0.095 122.700 122.820 -0.042 0.000 1.883 46 A HA -0.278 4.040 4.320 -0.002 0.000 0.217 46 A C 2.444 180.003 177.584 -0.041 0.000 1.186 46 A CA 2.173 54.191 52.037 -0.032 0.000 0.624 46 A CB -0.572 18.412 19.000 -0.026 0.000 0.822 46 A HN 0.454 nan 8.150 nan 0.000 0.444 47 R N -1.054 119.409 120.500 -0.062 0.000 2.075 47 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 47 R C 2.205 178.470 176.300 -0.058 0.000 1.126 47 R CA 1.680 57.744 56.100 -0.061 0.000 0.963 47 R CB -0.292 29.959 30.300 -0.081 0.000 0.858 47 R HN 0.598 nan 8.270 nan 0.000 0.435 48 M N -0.194 119.361 119.600 -0.074 0.000 2.213 48 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 48 M C 2.083 178.367 176.300 -0.026 0.000 1.062 48 M CA 1.519 56.787 55.300 -0.054 0.000 1.105 48 M CB -0.168 32.394 32.600 -0.063 0.000 1.385 48 M HN 0.211 nan 8.290 nan 0.000 0.417 49 E N 0.681 120.867 120.200 -0.023 0.000 2.047 49 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 49 E C 2.094 178.687 176.600 -0.011 0.000 0.987 49 E CA 0.991 57.385 56.400 -0.011 0.000 0.799 49 E CB 0.123 29.819 29.700 -0.008 0.000 0.752 49 E HN 0.358 nan 8.360 nan 0.000 0.449 50 R N 0.235 120.726 120.500 -0.016 0.000 2.152 50 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 50 R C 1.005 177.297 176.300 -0.013 0.000 1.117 50 R CA 1.420 57.511 56.100 -0.014 0.000 0.981 50 R CB 0.050 30.340 30.300 -0.018 0.000 0.870 50 R HN 0.226 nan 8.270 nan 0.000 0.451 51 D N -1.056 119.334 120.400 -0.016 0.000 2.340 51 D HA 0.060 4.699 4.640 -0.002 0.000 0.220 51 D C 0.880 177.177 176.300 -0.006 0.000 1.039 51 D CA 0.783 54.776 54.000 -0.013 0.000 0.866 51 D CB 0.476 41.265 40.800 -0.018 0.000 0.913 51 D HN 0.373 nan 8.370 nan 0.000 0.523 52 G N 1.083 109.880 108.800 -0.004 0.000 2.198 52 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.257 52 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.257 52 G C 0.860 175.763 174.900 0.006 0.000 1.042 52 G CA 0.296 45.397 45.100 0.001 0.000 0.791 52 G HN 0.412 nan 8.290 nan 0.000 0.502 53 L N -1.647 119.580 121.223 0.006 0.000 2.463 53 L HA 0.540 4.878 4.340 -0.002 0.000 0.219 53 L C 1.052 177.936 176.870 0.022 0.000 1.088 53 L CA 0.428 55.277 54.840 0.015 0.000 0.849 53 L CB 0.715 42.782 42.059 0.013 0.000 1.012 53 L HN 0.275 nan 8.230 nan 0.000 0.468 54 V N -0.843 119.081 119.914 0.017 0.000 3.204 54 V HA 0.476 4.595 4.120 -0.002 0.000 0.298 54 V C -1.702 174.400 176.094 0.014 0.000 1.328 54 V CA -0.690 61.623 62.300 0.022 0.000 1.035 54 V CB 3.066 34.908 31.823 0.032 0.000 1.095 54 V HN -0.339 nan 8.190 nan 0.000 0.442 55 V N 5.011 124.933 119.914 0.014 0.000 2.709 55 V HA 0.643 4.762 4.120 -0.002 0.000 0.308 55 V C -0.766 175.335 176.094 0.012 0.000 1.062 55 V CA -0.357 61.949 62.300 0.010 0.000 0.901 55 V CB 2.347 34.175 31.823 0.008 0.000 1.003 55 V HN 0.746 nan 8.190 nan 0.000 0.425 56 V N 6.773 126.693 119.914 0.010 0.000 2.385 56 V HA 0.642 4.761 4.120 -0.002 0.000 0.269 56 V C 0.817 176.916 176.094 0.008 0.000 1.043 56 V CA 0.042 62.349 62.300 0.011 0.000 0.906 56 V CB 0.857 32.687 31.823 0.012 0.000 0.995 56 V HN 1.056 nan 8.190 nan 0.000 0.467 57 A N 4.246 127.070 122.820 0.007 0.000 2.296 57 A HA 0.427 4.746 4.320 -0.002 0.000 0.264 57 A C 1.624 179.210 177.584 0.004 0.000 1.097 57 A CA 0.208 52.248 52.037 0.005 0.000 0.811 57 A CB 0.160 19.162 19.000 0.003 0.000 1.072 57 A HN 0.796 nan 8.150 nan 0.000 0.495 58 S N 0.575 116.276 115.700 0.003 0.000 2.374 58 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 58 S C 1.356 175.957 174.600 0.002 0.000 1.037 58 S CA 1.719 59.920 58.200 0.002 0.000 1.024 58 S CB -0.417 62.784 63.200 0.001 0.000 0.861 58 S HN 0.900 nan 8.310 nan 0.000 0.456 59 D N 0.585 120.986 120.400 0.002 0.000 2.338 59 D HA 0.065 4.704 4.640 -0.002 0.000 0.239 59 D C 0.920 177.221 176.300 0.003 0.000 1.095 59 D CA 0.798 54.799 54.000 0.002 0.000 0.888 59 D CB -0.781 40.019 40.800 -0.000 0.000 0.899 59 D HN 0.378 nan 8.370 nan 0.000 0.525 60 R N -0.167 120.336 120.500 0.005 0.000 3.875 60 R HA -0.185 4.154 4.340 -0.002 0.000 0.321 60 R C 0.677 176.982 176.300 0.009 0.000 1.196 60 R CA 1.184 57.288 56.100 0.007 0.000 0.868 60 R CB -3.392 26.913 30.300 0.007 0.000 1.333 60 R HN 0.772 nan 8.270 nan 0.000 0.522 61 S N -0.596 115.108 115.700 0.007 0.000 2.617 61 S HA 0.821 5.290 4.470 -0.002 0.000 0.283 61 S C 0.354 174.960 174.600 0.011 0.000 1.189 61 S CA -0.694 57.510 58.200 0.007 0.000 1.036 61 S CB 1.795 64.996 63.200 0.001 0.000 1.014 61 S HN 0.742 nan 8.310 nan 0.000 0.522 62 L N 1.955 123.188 121.223 0.015 0.000 2.264 62 L HA 0.412 4.751 4.340 -0.002 0.000 0.289 62 L C 0.280 177.159 176.870 0.016 0.000 1.044 62 L CA -0.338 54.515 54.840 0.022 0.000 0.807 62 L CB 0.863 42.944 42.059 0.038 0.000 1.192 62 L HN 0.691 nan 8.230 nan 0.000 0.425 63 Q N 3.987 123.795 119.800 0.014 0.000 2.340 63 Q HA 0.438 4.777 4.340 -0.002 0.000 0.259 63 Q C -0.568 175.442 176.000 0.018 0.000 0.964 63 Q CA -0.383 55.426 55.803 0.010 0.000 0.900 63 Q CB 2.174 30.916 28.738 0.007 0.000 1.228 63 Q HN 0.584 nan 8.270 nan 0.000 0.449 64 M N 2.214 121.826 119.600 0.021 0.000 2.228 64 M HA 0.084 4.563 4.480 -0.002 0.000 0.351 64 M C 0.667 176.983 176.300 0.026 0.000 1.233 64 M CA 0.100 55.419 55.300 0.032 0.000 1.129 64 M CB 0.632 33.259 32.600 0.046 0.000 1.604 64 M HN 0.607 nan 8.290 nan 0.000 0.457 65 T N 0.392 114.962 114.554 0.026 0.000 2.816 65 T HA 0.269 4.617 4.350 -0.002 0.000 0.282 65 T C -2.075 172.641 174.700 0.027 0.000 0.993 65 T CA -1.617 60.496 62.100 0.021 0.000 0.994 65 T CB 0.648 69.527 68.868 0.018 0.000 1.025 65 T HN 0.387 nan 8.240 nan 0.000 0.529 66 P HA -0.092 nan 4.420 nan 0.000 0.216 66 P C 1.566 178.885 177.300 0.032 0.000 1.150 66 P CA 1.262 64.378 63.100 0.027 0.000 0.843 66 P CB -0.182 31.530 31.700 0.020 0.000 0.787 67 T N -1.577 112.993 114.554 0.027 0.000 2.812 67 T HA -0.053 4.295 4.350 -0.002 0.000 0.264 67 T C 2.005 176.727 174.700 0.037 0.000 1.042 67 T CA 1.612 63.729 62.100 0.028 0.000 1.140 67 T CB -1.242 67.638 68.868 0.021 0.000 0.870 67 T HN 0.162 nan 8.240 nan 0.000 0.445 68 G N 1.341 110.164 108.800 0.038 0.000 2.440 68 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.218 68 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.218 68 G C 1.582 176.524 174.900 0.070 0.000 1.154 68 G CA 0.852 45.982 45.100 0.050 0.000 0.767 68 G HN 0.412 nan 8.290 nan 0.000 0.552 69 R N -0.353 120.190 120.500 0.073 0.000 2.096 69 R HA -0.055 4.283 4.340 -0.002 0.000 0.235 69 R C 2.603 178.966 176.300 0.105 0.000 1.127 69 R CA 1.772 57.934 56.100 0.104 0.000 0.968 69 R CB -0.427 29.923 30.300 0.083 0.000 0.861 69 R HN 0.314 nan 8.270 nan 0.000 0.440 70 T N 1.291 115.887 114.554 0.070 0.000 2.777 70 T HA -0.129 4.219 4.350 -0.002 0.000 0.266 70 T C 1.535 176.263 174.700 0.048 0.000 1.040 70 T CA 1.178 63.312 62.100 0.056 0.000 1.141 70 T CB -0.156 68.737 68.868 0.041 0.000 0.868 70 T HN 0.133 nan 8.240 nan 0.000 0.444 71 L N 1.378 122.630 121.223 0.048 0.000 2.072 71 L HA 0.212 4.551 4.340 -0.002 0.000 0.205 71 L C 2.555 179.448 176.870 0.038 0.000 1.079 71 L CA 1.700 56.566 54.840 0.042 0.000 0.752 71 L CB -1.151 40.934 42.059 0.044 0.000 0.906 71 L HN 0.196 nan 8.230 nan 0.000 0.436 72 A N -1.377 121.480 122.820 0.061 0.000 1.877 72 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 72 A C 2.259 179.794 177.584 -0.081 0.000 1.186 72 A CA 2.374 54.443 52.037 0.053 0.000 0.620 72 A CB -1.266 17.848 19.000 0.190 0.000 0.822 72 A HN 0.494 nan 8.150 nan 0.000 0.443 73 T N 0.353 114.892 114.554 -0.026 0.000 2.684 73 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 73 T C 2.202 176.835 174.700 -0.112 0.000 1.036 73 T CA 1.772 63.806 62.100 -0.110 0.000 1.148 73 T CB -0.484 68.411 68.868 0.045 0.000 0.863 73 T HN 0.616 nan 8.240 nan 0.000 0.436 74 A N 0.915 123.711 122.820 -0.040 0.000 1.902 74 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 74 A C 2.581 180.149 177.584 -0.026 0.000 1.181 74 A CA 1.344 53.369 52.037 -0.019 0.000 0.623 74 A CB -0.935 18.070 19.000 0.008 0.000 0.818 74 A HN 0.371 nan 8.150 nan 0.000 0.443 75 V N -0.786 119.109 119.914 -0.033 0.000 2.407 75 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 75 V C 2.540 178.597 176.094 -0.062 0.000 1.055 75 V CA 2.290 64.577 62.300 -0.021 0.000 1.049 75 V CB -0.664 31.162 31.823 0.005 0.000 0.662 75 V HN 0.629 nan 8.190 nan 0.000 0.455 76 M N -0.195 119.303 119.600 -0.171 0.000 2.200 76 M HA -0.043 4.435 4.480 -0.002 0.000 0.265 76 M C 2.204 178.456 176.300 -0.079 0.000 1.066 76 M CA 1.653 56.821 55.300 -0.221 0.000 1.127 76 M CB -0.519 31.735 32.600 -0.576 0.000 1.379 76 M HN 0.145 nan 8.290 nan 0.000 0.420 77 R N -0.040 120.413 120.500 -0.078 0.000 2.070 77 R HA -0.172 4.167 4.340 -0.002 0.000 0.233 77 R C 2.031 178.342 176.300 0.018 0.000 1.137 77 R CA 1.941 58.029 56.100 -0.020 0.000 0.945 77 R CB -0.155 30.135 30.300 -0.018 0.000 0.845 77 R HN 0.341 nan 8.270 nan 0.000 0.430 78 K N -1.043 119.371 120.400 0.023 0.000 2.032 78 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 78 K C 2.140 178.770 176.600 0.051 0.000 1.048 78 K CA 1.983 58.295 56.287 0.040 0.000 0.927 78 K CB -0.457 32.069 32.500 0.043 0.000 0.712 78 K HN 0.372 nan 8.250 nan 0.000 0.441 79 H N 1.035 120.075 119.070 -0.049 0.000 2.290 79 H HA -0.063 4.492 4.556 -0.002 0.000 0.298 79 H C 1.979 177.285 175.328 -0.037 0.000 1.087 79 H CA 1.871 57.880 56.048 -0.066 0.000 1.291 79 H CB 0.207 29.915 29.762 -0.091 0.000 1.369 79 H HN 0.043 nan 8.280 nan 0.000 0.492 80 R N -0.623 119.948 120.500 0.118 0.000 2.148 80 R HA -0.059 4.280 4.340 -0.002 0.000 0.223 80 R C 1.930 178.228 176.300 -0.003 0.000 1.088 80 R CA 0.747 56.890 56.100 0.073 0.000 0.985 80 R CB 0.009 30.378 30.300 0.115 0.000 0.880 80 R HN 0.274 nan 8.270 nan 0.000 0.451 81 L N 0.335 121.557 121.223 -0.002 0.000 2.109 81 L HA 0.004 4.342 4.340 -0.002 0.000 0.207 81 L C 2.311 179.160 176.870 -0.035 0.000 1.086 81 L CA 1.538 56.374 54.840 -0.007 0.000 0.760 81 L CB -1.022 41.046 42.059 0.015 0.000 0.910 81 L HN 0.102 nan 8.230 nan 0.000 0.437 82 A N -0.920 121.864 122.820 -0.061 0.000 1.933 82 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 82 A C 2.198 179.637 177.584 -0.241 0.000 1.175 82 A CA 1.525 53.488 52.037 -0.122 0.000 0.628 82 A CB -0.394 18.525 19.000 -0.136 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.444 83 E N -0.717 119.350 120.200 -0.223 0.000 2.106 83 E HA -0.152 4.196 4.350 -0.002 0.000 0.192 83 E C 2.344 178.858 176.600 -0.144 0.000 0.984 83 E CA 0.695 56.989 56.400 -0.177 0.000 0.806 83 E CB -0.125 29.544 29.700 -0.052 0.000 0.750 83 E HN 0.383 nan 8.360 nan 0.000 0.458 84 R N 0.527 120.965 120.500 -0.104 0.000 2.066 84 R HA -0.127 4.212 4.340 -0.002 0.000 0.232 84 R C 2.511 178.759 176.300 -0.088 0.000 1.131 84 R CA 0.692 56.739 56.100 -0.088 0.000 0.955 84 R CB -0.710 29.559 30.300 -0.053 0.000 0.851 84 R HN 0.183 nan 8.270 nan 0.000 0.432 85 L N 1.401 122.576 121.223 -0.080 0.000 1.989 85 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 85 L C 2.159 178.967 176.870 -0.104 0.000 1.071 85 L CA 1.710 56.515 54.840 -0.059 0.000 0.749 85 L CB -0.714 41.341 42.059 -0.008 0.000 0.890 85 L HN 0.096 nan 8.230 nan 0.000 0.431 86 L N -0.797 120.305 121.223 -0.202 0.000 2.191 86 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 86 L C 2.370 179.148 176.870 -0.153 0.000 1.103 86 L CA 1.740 56.437 54.840 -0.238 0.000 0.769 86 L CB -1.051 40.779 42.059 -0.382 0.000 0.908 86 L HN 0.610 nan 8.230 nan 0.000 0.438 87 T N -5.670 108.801 114.554 -0.139 0.000 3.021 87 T HA 0.002 4.351 4.350 -0.002 0.000 0.245 87 T C 1.433 176.079 174.700 -0.090 0.000 1.028 87 T CA 0.399 62.428 62.100 -0.119 0.000 1.139 87 T CB -0.073 68.700 68.868 -0.158 0.000 0.884 87 T HN 0.057 nan 8.240 nan 0.000 0.457 88 D N 1.450 121.801 120.400 -0.083 0.000 2.103 88 D HA 0.087 4.725 4.640 -0.002 0.000 0.199 88 D C 2.059 178.334 176.300 -0.041 0.000 0.978 88 D CA 0.786 54.750 54.000 -0.059 0.000 0.829 88 D CB -0.033 40.735 40.800 -0.052 0.000 0.981 88 D HN 0.322 nan 8.370 nan 0.000 0.464 89 I N 0.218 120.767 120.570 -0.036 0.000 2.499 89 I HA 0.012 4.181 4.170 -0.002 0.000 0.243 89 I C 2.465 178.574 176.117 -0.014 0.000 1.085 89 I CA 0.511 61.801 61.300 -0.017 0.000 1.422 89 I CB -0.957 37.044 38.000 0.001 0.000 1.165 89 I HN -0.036 nan 8.210 nan 0.000 0.440 90 I N 1.091 121.649 120.570 -0.019 0.000 2.394 90 I HA -0.098 4.070 4.170 -0.002 0.000 0.251 90 I C 1.630 177.733 176.117 -0.022 0.000 1.136 90 I CA 1.236 62.530 61.300 -0.010 0.000 1.425 90 I CB -0.534 37.460 38.000 -0.010 0.000 1.079 90 I HN 0.515 nan 8.210 nan 0.000 0.425 91 G N 1.551 110.326 108.800 -0.041 0.000 2.160 91 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.244 91 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.244 91 G C 0.106 174.982 174.900 -0.040 0.000 1.022 91 G CA 0.022 45.099 45.100 -0.039 0.000 0.741 91 G HN 0.235 nan 8.290 nan 0.000 0.508 92 L N 0.773 121.963 121.223 -0.056 0.000 2.482 92 L HA 0.550 4.889 4.340 -0.002 0.000 0.273 92 L C 0.692 177.537 176.870 -0.041 0.000 1.228 92 L CA -0.116 54.693 54.840 -0.051 0.000 0.827 92 L CB 0.577 42.584 42.059 -0.087 0.000 1.099 92 L HN 0.302 nan 8.230 nan 0.000 0.494 93 D N 2.346 122.732 120.400 -0.023 0.000 2.450 93 D HA -0.059 4.579 4.640 -0.002 0.000 0.247 93 D C 1.267 177.569 176.300 0.002 0.000 1.162 93 D CA 0.186 54.181 54.000 -0.009 0.000 0.879 93 D CB 0.448 41.249 40.800 0.002 0.000 1.163 93 D HN 0.546 nan 8.370 nan 0.000 0.472 94 I N 4.009 124.581 120.570 0.004 0.000 2.300 94 I HA -0.290 3.878 4.170 -0.002 0.000 0.252 94 I C 1.420 177.611 176.117 0.124 0.000 1.119 94 I CA 1.406 62.727 61.300 0.037 0.000 1.384 94 I CB -0.287 37.718 38.000 0.008 0.000 1.062 94 I HN 0.522 nan 8.210 nan 0.000 0.426 95 N N 0.156 118.905 118.700 0.081 0.000 2.521 95 N HA -0.055 4.684 4.740 -0.002 0.000 0.188 95 N C 1.201 176.755 175.510 0.073 0.000 1.146 95 N CA 0.603 53.703 53.050 0.084 0.000 0.893 95 N CB 0.102 38.619 38.487 0.050 0.000 0.975 95 N HN 0.543 nan 8.380 nan 0.000 0.451 96 K N -0.232 120.204 120.400 0.059 0.000 2.412 96 K HA 0.190 4.509 4.320 -0.002 0.000 0.202 96 K C 1.701 178.307 176.600 0.010 0.000 1.102 96 K CA -0.015 56.291 56.287 0.031 0.000 1.027 96 K CB 0.689 33.193 32.500 0.007 0.000 0.931 96 K HN -0.156 nan 8.250 nan 0.000 0.557 97 V N 1.546 121.485 119.914 0.041 0.000 2.324 97 V HA -0.318 3.800 4.120 -0.002 0.000 0.250 97 V C 2.286 178.361 176.094 -0.031 0.000 1.060 97 V CA 2.328 64.626 62.300 -0.004 0.000 1.042 97 V CB -0.627 31.245 31.823 0.082 0.000 0.650 97 V HN 0.393 nan 8.190 nan 0.000 0.450 98 H N 0.518 119.590 119.070 0.004 0.000 2.293 98 H HA -0.162 4.392 4.556 -0.002 0.000 0.300 98 H C 2.133 177.423 175.328 -0.063 0.000 1.082 98 H CA 2.219 58.221 56.048 -0.077 0.000 1.308 98 H CB -0.247 29.402 29.762 -0.188 0.000 1.375 98 H HN 0.428 nan 8.280 nan 0.000 0.495 99 D N -0.163 120.150 120.400 -0.145 0.000 2.117 99 D HA -0.142 4.496 4.640 -0.002 0.000 0.197 99 D C 2.117 178.329 176.300 -0.147 0.000 0.987 99 D CA 1.304 55.230 54.000 -0.123 0.000 0.829 99 D CB -0.224 40.578 40.800 0.003 0.000 0.961 99 D HN 0.469 nan 8.370 nan 0.000 0.460 100 E N 1.185 121.278 120.200 -0.178 0.000 2.031 100 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 100 E C 1.978 178.345 176.600 -0.388 0.000 0.994 100 E CA 1.475 57.728 56.400 -0.244 0.000 0.800 100 E CB -0.317 29.158 29.700 -0.375 0.000 0.752 100 E HN 0.159 nan 8.360 nan 0.000 0.447 101 A N -0.163 122.361 122.820 -0.494 0.000 1.933 101 A HA -0.168 4.150 4.320 -0.002 0.000 0.218 101 A C 2.368 179.762 177.584 -0.318 0.000 1.175 101 A CA 1.844 53.556 52.037 -0.542 0.000 0.628 101 A CB -0.691 17.835 19.000 -0.791 0.000 0.814 101 A HN 0.277 nan 8.150 nan 0.000 0.444 102 S N -0.851 114.702 115.700 -0.245 0.000 2.442 102 S HA -0.128 4.341 4.470 -0.002 0.000 0.236 102 S C 2.001 176.565 174.600 -0.060 0.000 1.007 102 S CA 1.396 59.552 58.200 -0.074 0.000 0.965 102 S CB -0.202 62.923 63.200 -0.126 0.000 0.773 102 S HN 0.625 nan 8.310 nan 0.000 0.504 103 R N -0.847 119.677 120.500 0.041 0.000 2.105 103 R HA 0.058 4.397 4.340 -0.002 0.000 0.214 103 R C 1.777 178.217 176.300 0.233 0.000 1.091 103 R CA 0.698 56.904 56.100 0.177 0.000 1.007 103 R CB -0.118 30.331 30.300 0.249 0.000 0.912 103 R HN 0.387 nan 8.270 nan 0.000 0.450 104 W N 2.272 123.517 121.300 -0.093 0.000 2.425 104 W HA -0.116 4.542 4.660 -0.003 0.000 0.277 104 W C 1.923 178.386 176.519 -0.094 0.000 1.231 104 W CA 1.009 58.309 57.345 -0.075 0.000 1.248 104 W CB -0.558 28.852 29.460 -0.083 0.000 1.117 104 W HN 0.292 nan 8.180 nan 0.000 0.568 105 E N -0.658 119.570 120.200 0.048 0.000 2.209 105 E HA -0.252 4.096 4.350 -0.002 0.000 0.196 105 E C 1.335 177.906 176.600 -0.048 0.000 0.993 105 E CA 1.682 58.053 56.400 -0.048 0.000 0.819 105 E CB -0.806 28.826 29.700 -0.114 0.000 0.745 105 E HN 0.320 nan 8.360 nan 0.000 0.477 106 H N 0.293 119.422 119.070 0.098 0.000 2.548 106 H HA 0.085 4.640 4.556 -0.000 0.000 0.265 106 H C 1.863 177.209 175.328 0.031 0.000 0.969 106 H CA 1.212 57.294 56.048 0.058 0.000 1.155 106 H CB 0.988 30.782 29.762 0.053 0.000 1.394 106 H HN 0.347 nan 8.280 nan 0.000 0.570 107 V N -3.648 116.334 119.914 0.114 0.000 3.432 107 V HA 0.284 4.403 4.120 -0.002 0.000 0.298 107 V C 0.752 176.846 176.094 0.001 0.000 1.464 107 V CA -0.203 62.116 62.300 0.031 0.000 1.046 107 V CB 0.272 32.073 31.823 -0.037 0.000 0.887 107 V HN -0.038 nan 8.190 nan 0.000 0.441 108 M N 3.287 122.906 119.600 0.032 0.000 2.188 108 M HA 0.385 4.863 4.480 -0.002 0.000 0.354 108 M C 0.674 176.990 176.300 0.026 0.000 1.342 108 M CA 0.351 55.669 55.300 0.029 0.000 1.117 108 M CB 1.436 34.079 32.600 0.071 0.000 1.670 108 M HN 0.640 nan 8.290 nan 0.000 0.466 109 S N 1.657 117.363 115.700 0.012 0.000 2.632 109 S HA 0.197 4.666 4.470 -0.002 0.000 0.267 109 S C 0.293 174.902 174.600 0.017 0.000 1.276 109 S CA -0.706 57.501 58.200 0.011 0.000 0.998 109 S CB 1.042 64.243 63.200 0.001 0.000 0.953 109 S HN 0.675 nan 8.310 nan 0.000 0.547 110 D N 1.009 121.418 120.400 0.015 0.000 2.178 110 D HA -0.026 4.613 4.640 -0.002 0.000 0.201 110 D C 1.650 177.958 176.300 0.014 0.000 0.980 110 D CA 1.353 55.362 54.000 0.016 0.000 0.842 110 D CB -0.208 40.601 40.800 0.014 0.000 0.948 110 D HN 0.692 nan 8.370 nan 0.000 0.472 111 E N 0.038 120.244 120.200 0.010 0.000 2.110 111 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 111 E C 2.142 178.748 176.600 0.010 0.000 0.988 111 E CA 0.394 56.799 56.400 0.008 0.000 0.804 111 E CB -0.330 29.372 29.700 0.004 0.000 0.745 111 E HN 0.127 nan 8.360 nan 0.000 0.458 112 V N 1.166 121.087 119.914 0.012 0.000 2.427 112 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 112 V C 1.953 178.062 176.094 0.025 0.000 1.051 112 V CA 1.714 64.025 62.300 0.017 0.000 1.048 112 V CB -0.393 31.440 31.823 0.018 0.000 0.666 112 V HN 0.278 nan 8.190 nan 0.000 0.456 113 E N 0.051 120.266 120.200 0.025 0.000 2.051 113 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 113 E C 2.436 179.048 176.600 0.020 0.000 0.991 113 E CA 1.238 57.653 56.400 0.026 0.000 0.799 113 E CB -0.217 29.497 29.700 0.024 0.000 0.748 113 E HN 0.556 nan 8.360 nan 0.000 0.449 114 R N 0.468 120.978 120.500 0.017 0.000 2.105 114 R HA -0.071 4.268 4.340 -0.002 0.000 0.239 114 R C 2.405 178.713 176.300 0.014 0.000 1.135 114 R CA 0.899 57.007 56.100 0.014 0.000 0.967 114 R CB -0.109 30.199 30.300 0.012 0.000 0.861 114 R HN 0.027 nan 8.270 nan 0.000 0.442 115 R N 0.756 121.265 120.500 0.015 0.000 2.075 115 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 115 R C 2.342 178.651 176.300 0.016 0.000 1.126 115 R CA 1.018 57.127 56.100 0.014 0.000 0.963 115 R CB -0.694 29.614 30.300 0.014 0.000 0.858 115 R HN 0.281 nan 8.270 nan 0.000 0.435 116 L N 0.371 121.606 121.223 0.021 0.000 2.042 116 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 116 L C 2.440 179.318 176.870 0.014 0.000 1.076 116 L CA 0.972 55.825 54.840 0.021 0.000 0.749 116 L CB -0.486 41.589 42.059 0.028 0.000 0.893 116 L HN -0.055 nan 8.230 nan 0.000 0.432 117 V N -0.113 119.810 119.914 0.014 0.000 2.546 117 V HA -0.328 3.791 4.120 -0.002 0.000 0.254 117 V C 2.376 178.476 176.094 0.009 0.000 1.076 117 V CA 1.813 64.120 62.300 0.011 0.000 1.087 117 V CB -0.462 31.369 31.823 0.012 0.000 0.674 117 V HN 0.427 nan 8.190 nan 0.000 0.470 118 K N -0.277 120.129 120.400 0.010 0.000 2.137 118 K HA -0.029 4.290 4.320 -0.002 0.000 0.202 118 K C 1.912 178.516 176.600 0.007 0.000 1.052 118 K CA 1.335 57.627 56.287 0.008 0.000 0.961 118 K CB -0.051 32.454 32.500 0.009 0.000 0.741 118 K HN 0.529 nan 8.250 nan 0.000 0.452 119 V N -0.912 119.006 119.914 0.008 0.000 3.052 119 V HA 0.159 4.277 4.120 -0.002 0.000 0.254 119 V C 0.658 176.754 176.094 0.003 0.000 1.100 119 V CA 0.237 62.541 62.300 0.006 0.000 1.112 119 V CB -0.414 31.415 31.823 0.010 0.000 0.738 119 V HN 0.012 nan 8.190 nan 0.000 0.469 120 L N 1.080 122.304 121.223 0.002 0.000 2.305 120 L HA 0.511 4.850 4.340 -0.002 0.000 0.281 120 L C 1.967 178.834 176.870 -0.005 0.000 1.085 120 L CA 0.300 55.138 54.840 -0.004 0.000 0.813 120 L CB 1.195 43.251 42.059 -0.006 0.000 1.157 120 L HN 0.290 nan 8.230 nan 0.000 0.436 121 K N 2.195 122.589 120.400 -0.009 0.000 2.097 121 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 121 K C 0.652 177.247 176.600 -0.009 0.000 1.049 121 K CA 1.618 57.900 56.287 -0.009 0.000 0.933 121 K CB -0.178 32.315 32.500 -0.012 0.000 0.717 121 K HN 0.788 nan 8.250 nan 0.000 0.442 122 D N -0.314 120.079 120.400 -0.012 0.000 2.736 122 D HA 0.232 4.871 4.640 -0.002 0.000 0.243 122 D C -0.184 176.110 176.300 -0.010 0.000 1.304 122 D CA 0.013 54.007 54.000 -0.010 0.000 0.934 122 D CB 2.119 42.910 40.800 -0.014 0.000 1.382 122 D HN 0.121 nan 8.370 nan 0.000 0.571 123 V N 1.692 121.605 119.914 -0.002 0.000 3.214 123 V HA 0.145 4.264 4.120 -0.002 0.000 0.330 123 V C 1.544 177.643 176.094 0.008 0.000 1.403 123 V CA 0.653 62.953 62.300 0.002 0.000 1.143 123 V CB -0.165 31.661 31.823 0.005 0.000 1.098 123 V HN 0.448 nan 8.190 nan 0.000 0.463 124 S N 0.771 116.476 115.700 0.007 0.000 2.395 124 S HA 0.186 4.655 4.470 -0.002 0.000 0.225 124 S C 1.025 175.637 174.600 0.020 0.000 1.027 124 S CA 0.225 58.433 58.200 0.014 0.000 0.965 124 S CB -0.105 63.102 63.200 0.011 0.000 0.812 124 S HN 0.729 nan 8.310 nan 0.000 0.482 125 R N 0.756 121.264 120.500 0.014 0.000 2.808 125 R HA 0.571 4.909 4.340 -0.002 0.000 0.272 125 R C -0.642 175.665 176.300 0.012 0.000 0.995 125 R CA -0.323 55.791 56.100 0.023 0.000 0.917 125 R CB 1.839 32.149 30.300 0.017 0.000 1.217 125 R HN 0.367 nan 8.270 nan 0.000 0.471 126 S N 0.328 116.050 115.700 0.037 0.000 2.681 126 S HA 0.281 4.749 4.470 -0.002 0.000 0.270 126 S C -1.895 172.665 174.600 -0.066 0.000 1.209 126 S CA -1.056 57.159 58.200 0.025 0.000 0.988 126 S CB 1.151 64.438 63.200 0.145 0.000 1.006 126 S HN 0.316 nan 8.310 nan 0.000 0.558 127 P HA 0.039 nan 4.420 nan 0.000 0.222 127 P C 0.307 177.297 177.300 -0.517 0.000 1.147 127 P CA 1.009 63.842 63.100 -0.446 0.000 0.790 127 P CB -0.134 31.145 31.700 -0.700 0.000 0.780 128 F N -1.772 118.183 119.950 0.009 0.000 2.773 128 F HA 0.368 4.894 4.527 -0.002 0.000 0.304 128 F C 1.720 177.528 175.800 0.013 0.000 1.129 128 F CA 0.458 58.465 58.000 0.012 0.000 1.378 128 F CB -0.848 38.165 39.000 0.022 0.000 1.095 128 F HN -0.054 nan 8.300 nan 0.000 0.565 129 G N 0.378 109.232 108.800 0.090 0.000 2.136 129 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.242 129 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.242 129 G C -0.020 174.931 174.900 0.085 0.000 0.989 129 G CA -0.396 44.745 45.100 0.069 0.000 0.682 129 G HN 0.320 nan 8.290 nan 0.000 0.522 130 N N 1.298 120.067 118.700 0.115 0.000 2.443 130 N HA 0.486 5.224 4.740 -0.002 0.000 0.295 130 N C -2.488 173.078 175.510 0.094 0.000 1.076 130 N CA -1.224 51.892 53.050 0.111 0.000 0.919 130 N CB 2.286 40.858 38.487 0.141 0.000 1.176 130 N HN 0.128 nan 8.380 nan 0.000 0.487 131 P HA 0.211 nan 4.420 nan 0.000 0.275 131 P C -0.281 177.066 177.300 0.078 0.000 1.228 131 P CA -0.064 63.079 63.100 0.073 0.000 0.786 131 P CB 1.124 32.866 31.700 0.071 0.000 0.927 132 I N 4.632 125.237 120.570 0.058 0.000 2.291 132 I HA 0.183 4.351 4.170 -0.002 0.000 0.292 132 I C -1.501 174.642 176.117 0.043 0.000 1.064 132 I CA -2.122 59.205 61.300 0.045 0.000 1.269 132 I CB 0.914 38.934 38.000 0.033 0.000 1.418 132 I HN 0.178 nan 8.210 nan 0.000 0.485 133 P HA 0.142 nan 4.420 nan 0.000 0.276 133 P C 0.552 177.867 177.300 0.024 0.000 1.244 133 P CA 0.076 63.206 63.100 0.051 0.000 0.801 133 P CB 1.158 32.897 31.700 0.065 0.000 1.006 134 G N 1.450 110.275 108.800 0.041 0.000 2.198 134 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 134 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 134 G C 0.703 175.617 174.900 0.024 0.000 1.025 134 G CA 0.295 45.413 45.100 0.031 0.000 0.769 134 G HN 0.503 nan 8.290 nan 0.000 0.507 135 L N -0.382 120.856 121.223 0.025 0.000 2.362 135 L HA 0.001 4.340 4.340 -0.002 0.000 0.219 135 L C 2.446 179.328 176.870 0.021 0.000 1.134 135 L CA 1.231 56.084 54.840 0.021 0.000 0.807 135 L CB -0.297 41.775 42.059 0.021 0.000 0.927 135 L HN 0.312 nan 8.230 nan 0.000 0.447 136 D N 0.403 120.817 120.400 0.023 0.000 2.117 136 D HA -0.195 4.444 4.640 -0.002 0.000 0.197 136 D C 1.516 177.828 176.300 0.020 0.000 0.987 136 D CA 1.199 55.212 54.000 0.022 0.000 0.829 136 D CB -0.003 40.812 40.800 0.024 0.000 0.961 136 D HN 0.336 nan 8.370 nan 0.000 0.460 137 E N 0.148 120.360 120.200 0.020 0.000 2.515 137 E HA -0.005 4.343 4.350 -0.002 0.000 0.201 137 E C 1.176 177.786 176.600 0.017 0.000 1.071 137 E CA 0.242 56.653 56.400 0.019 0.000 0.880 137 E CB -0.106 29.605 29.700 0.019 0.000 0.828 137 E HN 0.370 nan 8.360 nan 0.000 0.540 138 L N -1.595 119.637 121.223 0.016 0.000 3.229 138 L HA 0.347 4.686 4.340 -0.002 0.000 0.286 138 L C 0.726 177.604 176.870 0.014 0.000 1.239 138 L CA -0.066 54.783 54.840 0.015 0.000 1.035 138 L CB 0.467 42.536 42.059 0.015 0.000 1.408 138 L HN 0.160 nan 8.230 nan 0.000 0.593 139 G N 1.311 110.120 108.800 0.015 0.000 2.289 139 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.280 139 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.280 139 G C -0.288 174.620 174.900 0.013 0.000 1.089 139 G CA 0.316 45.425 45.100 0.014 0.000 0.939 139 G HN 0.159 nan 8.290 nan 0.000 0.499 149 G N -0.179 108.633 108.800 0.020 0.000 2.384 149 G HA2 0.457 4.416 3.960 -0.002 0.000 0.668 149 G HA3 0.457 4.416 3.960 -0.002 0.000 0.668 149 G C -0.299 174.608 174.900 0.013 0.000 1.280 149 G CA 0.117 45.227 45.100 0.016 0.000 0.992 149 G HN 1.050 nan 8.290 nan 0.000 0.512 150 T N 1.293 115.852 114.554 0.009 0.000 2.799 150 T HA 0.723 5.072 4.350 -0.002 0.000 0.286 150 T C 0.933 175.632 174.700 -0.001 0.000 0.973 150 T CA 0.573 62.675 62.100 0.002 0.000 1.035 150 T CB 1.095 69.963 68.868 -0.000 0.000 0.932 150 T HN 1.312 nan 8.240 nan 0.000 0.469 151 R N 1.957 122.452 120.500 -0.008 0.000 2.590 151 R HA 0.357 4.695 4.340 -0.002 0.000 0.274 151 R C 1.836 178.116 176.300 -0.032 0.000 1.061 151 R CA 0.126 56.216 56.100 -0.016 0.000 1.081 151 R CB -0.840 29.442 30.300 -0.029 0.000 0.984 151 R HN 0.885 nan 8.270 nan 0.000 0.448 152 V N 0.743 120.641 119.914 -0.027 0.000 2.568 152 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 152 V C 2.142 178.201 176.094 -0.058 0.000 1.072 152 V CA 2.165 64.448 62.300 -0.029 0.000 1.084 152 V CB -0.788 31.027 31.823 -0.013 0.000 0.676 152 V HN 0.835 nan 8.190 nan 0.000 0.469 153 I N 1.624 122.128 120.570 -0.111 0.000 2.264 153 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 153 I C 1.700 177.745 176.117 -0.120 0.000 1.111 153 I CA 2.071 63.266 61.300 -0.175 0.000 1.382 153 I CB -0.418 37.332 38.000 -0.417 0.000 1.060 153 I HN 0.342 nan 8.210 nan 0.000 0.418 154 D N -0.318 120.027 120.400 -0.092 0.000 2.398 154 D HA 0.307 4.946 4.640 -0.002 0.000 0.210 154 D C 1.469 177.748 176.300 -0.035 0.000 1.094 154 D CA 0.763 54.729 54.000 -0.057 0.000 0.839 154 D CB 0.509 41.281 40.800 -0.047 0.000 0.963 154 D HN 0.418 nan 8.370 nan 0.000 0.506 155 A N 0.253 123.053 122.820 -0.032 0.000 2.390 155 A HA 0.459 4.778 4.320 -0.002 0.000 0.232 155 A C 1.370 178.944 177.584 -0.017 0.000 1.233 155 A CA -0.043 51.983 52.037 -0.018 0.000 0.907 155 A CB 0.149 19.142 19.000 -0.013 0.000 0.967 155 A HN 0.064 nan 8.150 nan 0.000 0.512 156 A N 1.297 124.102 122.820 -0.025 0.000 3.110 156 A HA 0.449 4.768 4.320 -0.002 0.000 0.265 156 A C 0.985 178.561 177.584 -0.013 0.000 1.962 156 A CA 0.843 52.868 52.037 -0.021 0.000 1.493 156 A CB -1.935 17.047 19.000 -0.031 0.000 0.941 156 A HN 0.782 nan 8.150 nan 0.000 0.610 157 T N -0.289 114.260 114.554 -0.008 0.000 2.870 157 T HA 0.494 4.843 4.350 -0.002 0.000 0.300 157 T C 1.444 176.142 174.700 -0.003 0.000 0.989 157 T CA 0.190 62.287 62.100 -0.005 0.000 1.139 157 T CB 0.186 69.052 68.868 -0.003 0.000 0.920 157 T HN 0.932 nan 8.240 nan 0.000 0.537 158 S N 1.642 117.341 115.700 -0.003 0.000 2.469 158 S HA 0.384 4.853 4.470 -0.002 0.000 0.238 158 S C 1.326 175.926 174.600 0.000 0.000 0.998 158 S CA 1.610 59.809 58.200 -0.001 0.000 0.957 158 S CB -0.704 62.495 63.200 -0.002 0.000 0.764 158 S HN 1.375 nan 8.310 nan 0.000 0.514 159 M N 1.541 121.141 119.600 -0.000 0.000 2.129 159 M HA 0.696 5.175 4.480 -0.002 0.000 0.348 159 M C -2.846 173.455 176.300 0.002 0.000 1.116 159 M CA -2.458 52.843 55.300 0.001 0.000 1.022 159 M CB 0.229 32.829 32.600 -0.000 0.000 1.599 159 M HN -0.041 nan 8.290 nan 0.000 0.449 160 P HA 0.448 nan 4.420 nan 0.000 0.264 160 P C -0.219 177.085 177.300 0.007 0.000 1.179 160 P CA 0.596 63.699 63.100 0.006 0.000 0.763 160 P CB 0.267 31.971 31.700 0.007 0.000 0.806 161 R N 0.146 120.651 120.500 0.010 0.000 2.515 161 R HA 0.657 4.995 4.340 -0.002 0.000 0.278 161 R C -0.363 175.946 176.300 0.015 0.000 1.107 161 R CA -0.690 55.416 56.100 0.010 0.000 0.945 161 R CB -0.192 30.112 30.300 0.007 0.000 1.219 161 R HN 0.513 nan 8.270 nan 0.000 0.434 162 K N 1.471 121.881 120.400 0.016 0.000 2.338 162 K HA 0.629 4.947 4.320 -0.002 0.000 0.290 162 K C 0.617 177.231 176.600 0.023 0.000 1.069 162 K CA 0.290 56.591 56.287 0.024 0.000 0.941 162 K CB -0.079 32.433 32.500 0.021 0.000 1.023 162 K HN 1.850 nan 8.250 nan 0.000 0.477 163 V N -2.304 117.627 119.914 0.028 0.000 3.240 163 V HA 1.005 5.123 4.120 -0.002 0.000 0.306 163 V C 0.185 176.295 176.094 0.027 0.000 1.227 163 V CA -0.759 61.555 62.300 0.023 0.000 1.047 163 V CB 1.391 33.224 31.823 0.018 0.000 1.203 163 V HN 1.227 nan 8.190 nan 0.000 0.471 164 R N 0.200 120.711 120.500 0.019 0.000 2.574 164 R HA 0.734 5.072 4.340 -0.002 0.000 0.288 164 R C -0.876 175.429 176.300 0.007 0.000 1.004 164 R CA -0.694 55.416 56.100 0.016 0.000 0.895 164 R CB 1.018 31.327 30.300 0.015 0.000 1.191 164 R HN 0.759 nan 8.270 nan 0.000 0.444 165 I N 3.755 124.323 120.570 -0.003 0.000 2.598 165 I HA 0.053 4.221 4.170 -0.002 0.000 0.284 165 I C 1.146 177.261 176.117 -0.003 0.000 1.140 165 I CA 0.086 61.382 61.300 -0.007 0.000 1.420 165 I CB 1.063 39.048 38.000 -0.025 0.000 1.387 165 I HN 0.555 nan 8.210 nan 0.000 0.553 166 V N 5.619 125.536 119.914 0.005 0.000 2.922 166 V HA 0.048 4.167 4.120 -0.002 0.000 0.242 166 V C 0.525 176.625 176.094 0.010 0.000 1.094 166 V CA 0.706 63.011 62.300 0.008 0.000 1.106 166 V CB -0.237 31.595 31.823 0.014 0.000 0.799 166 V HN 0.916 nan 8.190 nan 0.000 0.474 167 Q N -1.535 118.274 119.800 0.016 0.000 2.479 167 Q HA 0.414 4.753 4.340 -0.002 0.000 0.276 167 Q C -0.534 175.485 176.000 0.032 0.000 0.989 167 Q CA -0.711 55.106 55.803 0.022 0.000 0.864 167 Q CB 1.861 30.624 28.738 0.042 0.000 1.444 167 Q HN -0.030 nan 8.270 nan 0.000 0.388 168 I N 0.290 120.875 120.570 0.024 0.000 3.039 168 I HA 0.050 4.219 4.170 -0.002 0.000 0.270 168 I C -0.028 176.140 176.117 0.085 0.000 1.150 168 I CA 0.222 61.545 61.300 0.038 0.000 1.448 168 I CB -0.723 37.270 38.000 -0.011 0.000 1.197 168 I HN 0.872 nan 8.210 nan 0.000 0.450 169 N N 1.804 120.544 118.700 0.066 0.000 2.780 169 N HA -0.179 4.560 4.740 -0.002 0.000 0.247 169 N C 0.670 176.232 175.510 0.086 0.000 1.076 169 N CA 0.625 53.745 53.050 0.116 0.000 0.688 169 N CB -1.083 37.607 38.487 0.339 0.000 0.957 169 N HN 0.417 nan 8.380 nan 0.000 0.551 170 E N 0.438 120.628 120.200 -0.017 0.000 2.160 170 E HA -0.045 4.303 4.350 -0.002 0.000 0.195 170 E C 1.879 178.514 176.600 0.057 0.000 0.991 170 E CA 0.915 57.328 56.400 0.022 0.000 0.810 170 E CB 0.152 29.592 29.700 -0.433 0.000 0.742 170 E HN 0.676 nan 8.360 nan 0.000 0.466 171 I N -0.175 120.292 120.570 -0.173 0.000 2.756 171 I HA -0.196 3.972 4.170 -0.002 0.000 0.262 171 I C 0.481 176.394 176.117 -0.340 0.000 1.225 171 I CA 0.793 61.906 61.300 -0.312 0.000 1.472 171 I CB 0.170 37.856 38.000 -0.524 0.000 1.094 171 I HN 0.033 nan 8.210 nan 0.000 0.454 172 F N 0.008 120.008 119.950 0.084 0.000 2.664 172 F HA 0.261 4.787 4.527 -0.002 0.000 0.303 172 F C 0.704 176.550 175.800 0.077 0.000 1.092 172 F CA -0.352 57.689 58.000 0.068 0.000 1.305 172 F CB -0.252 38.781 39.000 0.055 0.000 1.054 172 F HN -0.048 nan 8.300 nan 0.000 0.565 173 Q N 0.570 120.511 119.800 0.236 0.000 2.296 173 Q HA 0.249 4.588 4.340 -0.002 0.000 0.257 173 Q C 1.159 177.202 176.000 0.072 0.000 0.942 173 Q CA -0.028 55.873 55.803 0.164 0.000 0.939 173 Q CB 2.415 31.279 28.738 0.210 0.000 1.198 173 Q HN 0.094 nan 8.270 nan 0.000 0.429 174 V N 1.698 121.627 119.914 0.026 0.000 2.825 174 V HA -0.036 4.082 4.120 -0.002 0.000 0.246 174 V C 0.480 176.530 176.094 -0.072 0.000 1.068 174 V CA 0.807 63.103 62.300 -0.007 0.000 1.088 174 V CB 0.266 32.091 31.823 0.003 0.000 0.733 174 V HN 0.569 nan 8.190 nan 0.000 0.468 175 E N 0.788 120.924 120.200 -0.107 0.000 2.130 175 E HA 0.249 4.597 4.350 -0.002 0.000 0.284 175 E C 0.773 177.141 176.600 -0.386 0.000 1.018 175 E CA 0.160 56.457 56.400 -0.172 0.000 0.817 175 E CB 1.146 30.776 29.700 -0.115 0.000 1.078 175 E HN 0.411 nan 8.360 nan 0.000 0.396 176 T N -0.118 114.174 114.554 -0.436 0.000 3.129 176 T HA 0.135 4.484 4.350 -0.002 0.000 0.267 176 T C 0.404 174.802 174.700 -0.504 0.000 1.018 176 T CA -0.371 61.245 62.100 -0.807 0.000 0.903 176 T CB 0.118 68.655 68.868 -0.551 0.000 1.067 176 T HN 0.252 nan 8.240 nan 0.000 0.549 177 D N 2.380 122.608 120.400 -0.288 0.000 2.144 177 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 177 D C 1.749 177.997 176.300 -0.088 0.000 0.978 177 D CA 1.111 55.028 54.000 -0.139 0.000 0.833 177 D CB 0.069 40.816 40.800 -0.089 0.000 0.961 177 D HN 0.548 nan 8.370 nan 0.000 0.470 178 Q N -0.490 119.249 119.800 -0.102 0.000 2.365 178 Q HA 0.022 4.360 4.340 -0.002 0.000 0.203 178 Q C 1.324 177.420 176.000 0.160 0.000 0.929 178 Q CA -0.199 55.614 55.803 0.017 0.000 0.948 178 Q CB 0.193 28.946 28.738 0.026 0.000 1.043 178 Q HN 0.158 nan 8.270 nan 0.000 0.505 179 F N 0.608 120.561 119.950 0.004 0.000 2.075 179 F HA -0.166 4.360 4.527 -0.002 0.000 0.297 179 F C 2.382 178.181 175.800 -0.002 0.000 1.113 179 F CA 1.203 59.203 58.000 -0.000 0.000 1.218 179 F CB -0.992 38.006 39.000 -0.003 0.000 0.984 179 F HN 0.023 nan 8.300 nan 0.000 0.472 180 T N -0.301 114.382 114.554 0.215 0.000 2.788 180 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 180 T C 1.961 176.710 174.700 0.081 0.000 1.044 180 T CA 1.267 63.434 62.100 0.112 0.000 1.139 180 T CB -0.273 68.644 68.868 0.081 0.000 0.867 180 T HN 0.301 nan 8.240 nan 0.000 0.454 181 Q N 0.313 120.162 119.800 0.081 0.000 2.050 181 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 181 Q C 2.397 178.432 176.000 0.059 0.000 0.980 181 Q CA 1.181 57.020 55.803 0.060 0.000 0.840 181 Q CB -0.397 28.373 28.738 0.053 0.000 0.898 181 Q HN 0.481 nan 8.270 nan 0.000 0.424 182 L N 0.288 121.556 121.223 0.075 0.000 2.012 182 L HA -0.240 4.098 4.340 -0.002 0.000 0.210 182 L C 2.370 179.250 176.870 0.017 0.000 1.073 182 L CA 1.055 55.922 54.840 0.046 0.000 0.748 182 L CB -0.498 41.596 42.059 0.059 0.000 0.891 182 L HN 0.261 nan 8.230 nan 0.000 0.431 183 L N -0.450 120.788 121.223 0.025 0.000 2.042 183 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 183 L C 2.307 179.188 176.870 0.018 0.000 1.076 183 L CA 1.211 56.055 54.840 0.008 0.000 0.749 183 L CB -0.650 41.417 42.059 0.013 0.000 0.893 183 L HN 0.319 nan 8.230 nan 0.000 0.432 184 D N 0.235 120.654 120.400 0.032 0.000 2.144 184 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 184 D C 1.929 178.259 176.300 0.049 0.000 0.978 184 D CA 1.468 55.490 54.000 0.037 0.000 0.833 184 D CB -0.010 40.812 40.800 0.037 0.000 0.961 184 D HN 0.319 nan 8.370 nan 0.000 0.470 185 A N 0.590 123.442 122.820 0.053 0.000 2.276 185 A HA -0.009 4.310 4.320 -0.002 0.000 0.212 185 A C -0.029 177.625 177.584 0.117 0.000 1.230 185 A CA 0.057 52.148 52.037 0.090 0.000 0.844 185 A CB -0.063 18.986 19.000 0.082 0.000 0.860 185 A HN -0.022 nan 8.150 nan 0.000 0.486 186 D N -0.764 119.668 120.400 0.053 0.000 2.751 186 D HA -0.164 4.475 4.640 -0.002 0.000 0.233 186 D C -0.323 175.830 176.300 -0.245 0.000 1.149 186 D CA 1.074 55.075 54.000 0.002 0.000 0.682 186 D CB -1.433 39.464 40.800 0.161 0.000 1.068 186 D HN 0.597 nan 8.370 nan 0.000 0.429 187 I N -0.393 120.056 120.570 -0.201 0.000 2.321 187 I HA 0.588 4.757 4.170 -0.002 0.000 0.291 187 I C 1.050 177.076 176.117 -0.151 0.000 0.998 187 I CA -0.181 60.965 61.300 -0.258 0.000 1.227 187 I CB 1.286 39.202 38.000 -0.140 0.000 1.368 187 I HN 0.171 nan 8.210 nan 0.000 0.466 188 R N 3.820 124.227 120.500 -0.156 0.000 2.909 188 R HA 0.723 5.062 4.340 -0.002 0.000 0.262 188 R C -1.440 174.812 176.300 -0.079 0.000 1.095 188 R CA -0.549 55.491 56.100 -0.100 0.000 0.965 188 R CB 0.547 30.794 30.300 -0.088 0.000 1.300 188 R HN 0.230 nan 8.270 nan 0.000 0.442 189 V N 1.193 121.072 119.914 -0.059 0.000 2.479 189 V HA 0.471 4.589 4.120 -0.002 0.000 0.281 189 V C 1.747 177.821 176.094 -0.034 0.000 1.031 189 V CA 1.708 63.984 62.300 -0.040 0.000 1.038 189 V CB 0.597 32.400 31.823 -0.033 0.000 0.981 189 V HN 2.055 nan 8.190 nan 0.000 0.478 190 G N 3.993 112.778 108.800 -0.024 0.000 2.159 190 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.227 190 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.227 190 G C 0.220 175.112 174.900 -0.013 0.000 0.986 190 G CA 0.031 45.122 45.100 -0.013 0.000 0.651 190 G HN 0.721 nan 8.290 nan 0.000 0.523 191 S N 0.835 116.512 115.700 -0.038 0.000 2.438 191 S HA 0.511 4.980 4.470 -0.002 0.000 0.293 191 S C -0.023 174.572 174.600 -0.009 0.000 1.141 191 S CA -0.508 57.659 58.200 -0.055 0.000 1.080 191 S CB 1.532 64.609 63.200 -0.205 0.000 0.978 191 S HN 0.415 nan 8.310 nan 0.000 0.479 192 E N 2.193 122.437 120.200 0.073 0.000 2.265 192 E HA 0.453 4.802 4.350 -0.002 0.000 0.272 192 E C 0.394 177.100 176.600 0.176 0.000 1.067 192 E CA -0.140 56.318 56.400 0.095 0.000 0.900 192 E CB 0.419 30.170 29.700 0.084 0.000 1.017 192 E HN 0.574 nan 8.360 nan 0.000 0.431 193 V N 1.012 120.997 119.914 0.118 0.000 3.417 193 V HA 0.899 5.018 4.120 -0.002 0.000 0.297 193 V C -0.097 176.049 176.094 0.085 0.000 1.271 193 V CA -0.236 62.151 62.300 0.145 0.000 1.012 193 V CB 1.319 33.191 31.823 0.081 0.000 1.241 193 V HN 0.597 nan 8.190 nan 0.000 0.477 194 E N -1.078 119.163 120.200 0.068 0.000 2.287 194 E HA 0.818 5.167 4.350 -0.002 0.000 0.274 194 E C -1.000 175.619 176.600 0.032 0.000 0.896 194 E CA 0.087 56.512 56.400 0.041 0.000 0.788 194 E CB 0.896 30.616 29.700 0.033 0.000 1.244 194 E HN 2.456 nan 8.360 nan 0.000 0.408 195 I N -0.110 120.473 120.570 0.022 0.000 2.460 195 I HA 0.983 5.151 4.170 -0.002 0.000 0.298 195 I C 0.430 176.553 176.117 0.011 0.000 0.989 195 I CA -0.475 60.834 61.300 0.016 0.000 1.173 195 I CB 0.935 38.942 38.000 0.011 0.000 1.338 195 I HN 1.793 nan 8.210 nan 0.000 0.456 196 V N 3.142 123.062 119.914 0.009 0.000 2.614 196 V HA 0.704 4.822 4.120 -0.002 0.000 0.281 196 V C -0.548 175.549 176.094 0.005 0.000 1.031 196 V CA 0.144 62.448 62.300 0.006 0.000 0.899 196 V CB 0.779 32.607 31.823 0.008 0.000 1.037 196 V HN 1.506 nan 8.190 nan 0.000 0.456 202 I N 3.590 124.168 120.570 0.013 0.000 2.692 202 I HA 0.425 4.594 4.170 -0.002 0.000 0.284 202 I C -0.239 175.888 176.117 0.015 0.000 1.159 202 I CA 0.565 61.871 61.300 0.010 0.000 1.423 202 I CB 1.529 39.531 38.000 0.004 0.000 1.380 202 I HN 0.672 nan 8.210 nan 0.000 0.580 203 T N 7.224 121.787 114.554 0.015 0.000 2.848 203 T HA 0.584 4.933 4.350 -0.002 0.000 0.285 203 T C -0.520 174.194 174.700 0.023 0.000 0.995 203 T CA -0.615 61.497 62.100 0.020 0.000 0.970 203 T CB 1.566 70.444 68.868 0.018 0.000 0.976 203 T HN 0.481 nan 8.240 nan 0.000 0.441 204 L N -0.010 121.231 121.223 0.030 0.000 2.409 204 L HA 0.888 5.227 4.340 -0.002 0.000 0.272 204 L C -0.692 176.210 176.870 0.053 0.000 0.980 204 L CA -0.719 54.143 54.840 0.038 0.000 0.826 204 L CB 2.038 44.118 42.059 0.035 0.000 1.268 204 L HN 0.478 nan 8.230 nan 0.000 0.407 205 S N 1.258 116.995 115.700 0.061 0.000 2.651 205 S HA 0.636 5.105 4.470 -0.002 0.000 0.291 205 S C -1.033 173.651 174.600 0.140 0.000 1.141 205 S CA -0.460 57.785 58.200 0.076 0.000 1.027 205 S CB 1.171 64.397 63.200 0.043 0.000 1.043 205 S HN 0.844 nan 8.310 nan 0.000 0.530 206 H N 0.164 119.240 119.070 0.010 0.000 3.287 206 H HA 0.442 4.997 4.556 -0.002 0.000 0.329 206 H C 0.110 175.442 175.328 0.008 0.000 1.130 206 H CA 0.929 56.982 56.048 0.009 0.000 1.593 206 H CB -0.419 29.349 29.762 0.010 0.000 1.916 206 H HN 0.971 nan 8.280 nan 0.000 0.503 207 N N 2.253 120.805 118.700 -0.248 0.000 2.815 207 N HA -0.062 4.676 4.740 -0.002 0.000 0.248 207 N C 1.482 176.957 175.510 -0.059 0.000 1.110 207 N CA 1.391 54.339 53.050 -0.169 0.000 0.699 207 N CB -2.303 36.083 38.487 -0.168 0.000 1.040 207 N HN 1.923 nan 8.380 nan 0.000 0.555 208 G N -3.900 104.879 108.800 -0.035 0.000 2.159 208 G HA2 0.331 4.290 3.960 -0.002 0.000 0.256 208 G HA3 0.331 4.290 3.960 -0.002 0.000 0.256 208 G C 0.330 175.236 174.900 0.011 0.000 0.977 208 G CA 1.871 46.966 45.100 -0.009 0.000 0.652 208 G HN 2.372 nan 8.290 nan 0.000 0.531 209 K N 0.640 121.056 120.400 0.028 0.000 2.253 209 K HA 0.619 4.937 4.320 -0.002 0.000 0.277 209 K C -0.419 176.213 176.600 0.053 0.000 1.053 209 K CA -0.159 56.155 56.287 0.045 0.000 0.892 209 K CB 0.604 33.145 32.500 0.068 0.000 1.102 209 K HN 0.212 nan 8.250 nan 0.000 0.469 210 D N 1.385 121.808 120.400 0.039 0.000 2.280 210 D HA 0.354 4.993 4.640 -0.002 0.000 0.236 210 D C -0.710 175.611 176.300 0.036 0.000 1.082 210 D CA -0.426 53.596 54.000 0.037 0.000 0.834 210 D CB 1.786 42.602 40.800 0.026 0.000 1.100 210 D HN 0.205 nan 8.370 nan 0.000 0.486 211 V N 2.559 122.497 119.914 0.039 0.000 2.293 211 V HA 0.156 4.274 4.120 -0.002 0.000 0.275 211 V C 0.459 176.572 176.094 0.031 0.000 1.021 211 V CA -0.814 61.508 62.300 0.037 0.000 0.815 211 V CB 0.944 32.792 31.823 0.042 0.000 1.025 211 V HN 0.444 nan 8.190 nan 0.000 0.448 212 E N 5.155 125.370 120.200 0.026 0.000 2.029 212 E HA 0.248 4.597 4.350 -0.002 0.000 0.276 212 E C -0.291 176.324 176.600 0.024 0.000 1.163 212 E CA -0.336 56.077 56.400 0.023 0.000 0.909 212 E CB 0.360 30.071 29.700 0.018 0.000 1.046 212 E HN 0.608 nan 8.360 nan 0.000 0.406 213 L N 4.816 126.056 121.223 0.028 0.000 2.483 213 L HA 0.087 4.426 4.340 -0.002 0.000 0.276 213 L C 0.370 177.260 176.870 0.034 0.000 1.213 213 L CA -0.071 54.789 54.840 0.034 0.000 0.843 213 L CB 0.170 42.252 42.059 0.038 0.000 1.107 213 L HN 0.460 nan 8.230 nan 0.000 0.487 214 L N 1.793 123.037 121.223 0.036 0.000 2.379 214 L HA 0.186 4.525 4.340 -0.002 0.000 0.269 214 L C 1.222 178.131 176.870 0.065 0.000 1.084 214 L CA -0.710 54.151 54.840 0.036 0.000 0.802 214 L CB 0.840 42.909 42.059 0.016 0.000 1.175 214 L HN 0.610 nan 8.230 nan 0.000 0.448 215 D N 1.155 121.602 120.400 0.080 0.000 2.192 215 D HA -0.241 4.397 4.640 -0.002 0.000 0.189 215 D C 1.333 177.762 176.300 0.215 0.000 1.007 215 D CA 2.069 56.165 54.000 0.160 0.000 0.859 215 D CB 0.081 40.946 40.800 0.108 0.000 0.936 215 D HN 0.667 nan 8.370 nan 0.000 0.447 216 D N -0.050 120.409 120.400 0.097 0.000 2.104 216 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 216 D C 2.134 178.514 176.300 0.134 0.000 0.994 216 D CA 0.377 54.429 54.000 0.087 0.000 0.830 216 D CB -0.203 40.620 40.800 0.039 0.000 0.959 216 D HN 0.089 nan 8.370 nan 0.000 0.452 217 L N 0.445 121.733 121.223 0.108 0.000 2.046 217 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 217 L C 2.362 179.292 176.870 0.100 0.000 1.077 217 L CA 1.427 56.333 54.840 0.109 0.000 0.747 217 L CB -1.425 40.688 42.059 0.089 0.000 0.896 217 L HN 0.019 nan 8.230 nan 0.000 0.432 218 A N -1.349 121.527 122.820 0.093 0.000 1.969 218 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 218 A C 1.937 179.513 177.584 -0.014 0.000 1.169 218 A CA 1.268 53.324 52.037 0.032 0.000 0.635 218 A CB -0.735 18.270 19.000 0.009 0.000 0.810 218 A HN 0.493 nan 8.150 nan 0.000 0.445 219 H N -0.809 118.275 119.070 0.024 0.000 2.551 219 H HA 0.051 4.605 4.556 -0.003 0.000 0.266 219 H C 1.826 177.166 175.328 0.019 0.000 0.977 219 H CA 1.642 57.699 56.048 0.015 0.000 1.163 219 H CB 0.361 30.128 29.762 0.007 0.000 1.381 219 H HN 0.657 nan 8.280 nan 0.000 0.581 220 T N -3.010 111.623 114.554 0.132 0.000 2.966 220 T HA 0.231 4.579 4.350 -0.002 0.000 0.254 220 T C 0.680 175.438 174.700 0.097 0.000 0.961 220 T CA -0.289 61.879 62.100 0.114 0.000 0.915 220 T CB 0.356 69.321 68.868 0.161 0.000 1.186 220 T HN -0.017 nan 8.240 nan 0.000 0.505 221 I N 2.798 123.416 120.570 0.080 0.000 2.533 221 I HA 0.293 4.461 4.170 -0.002 0.000 0.284 221 I C 0.010 176.150 176.117 0.038 0.000 1.109 221 I CA -0.398 60.938 61.300 0.061 0.000 1.412 221 I CB 0.580 38.611 38.000 0.053 0.000 1.396 221 I HN -0.073 nan 8.210 nan 0.000 0.543 222 R N 7.056 127.577 120.500 0.036 0.000 2.233 222 R HA 0.386 4.724 4.340 -0.002 0.000 0.334 222 R C -0.409 175.900 176.300 0.016 0.000 1.037 222 R CA -0.305 55.810 56.100 0.024 0.000 0.920 222 R CB 0.476 30.793 30.300 0.029 0.000 1.137 222 R HN 0.554 nan 8.270 nan 0.000 0.492 223 I N -0.881 119.696 120.570 0.011 0.000 2.310 223 I HA 0.595 4.763 4.170 -0.002 0.000 0.287 223 I C 0.173 176.295 176.117 0.009 0.000 1.073 223 I CA -0.396 60.910 61.300 0.009 0.000 1.216 223 I CB 1.085 39.090 38.000 0.009 0.000 1.415 223 I HN 0.445 nan 8.210 nan 0.000 0.480 224 E N 0.000 120.206 120.200 0.010 0.000 2.725 224 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 224 E CA 0.000 56.406 56.400 0.010 0.000 0.976 224 E CB 0.000 29.707 29.700 0.011 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440