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 2ivm_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRGT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVAGE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.005 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 L N 1.330 122.550 121.223 -0.006 0.000 2.868 5 L HA 0.311 4.647 4.340 -0.006 0.000 0.235 5 L C -0.858 176.008 176.870 -0.006 0.000 0.993 5 L CA 0.208 55.044 54.840 -0.007 0.000 1.070 5 L CB 1.001 43.053 42.059 -0.011 0.000 1.371 5 L HN 1.017 nan 8.230 nan 0.000 0.554 6 D N 0.667 121.065 120.400 -0.003 0.000 2.533 6 D HA -0.036 4.600 4.640 -0.006 0.000 0.236 6 D C 0.956 177.254 176.300 -0.003 0.000 1.137 6 D CA 0.658 54.656 54.000 -0.003 0.000 0.867 6 D CB 1.001 41.801 40.800 -0.000 0.000 1.170 6 D HN 0.636 nan 8.370 nan 0.000 0.474 7 D N 2.980 123.378 120.400 -0.004 0.000 2.368 7 D HA -0.118 4.519 4.640 -0.006 0.000 0.250 7 D C 1.000 177.299 176.300 -0.002 0.000 1.142 7 D CA 0.129 54.126 54.000 -0.005 0.000 0.925 7 D CB 0.051 40.848 40.800 -0.006 0.000 0.896 7 D HN 0.401 nan 8.370 nan 0.000 0.525 8 I N 0.649 121.219 120.570 0.000 0.000 2.429 8 I HA -0.113 4.054 4.170 -0.006 0.000 0.247 8 I C 1.559 177.679 176.117 0.004 0.000 1.099 8 I CA 0.622 61.924 61.300 0.003 0.000 1.422 8 I CB -0.798 37.204 38.000 0.004 0.000 1.112 8 I HN 0.034 nan 8.210 nan 0.000 0.430 9 D N 1.063 121.465 120.400 0.004 0.000 2.170 9 D HA -0.229 4.407 4.640 -0.006 0.000 0.193 9 D C 2.322 178.623 176.300 0.001 0.000 1.004 9 D CA 1.329 55.331 54.000 0.004 0.000 0.860 9 D CB -0.139 40.662 40.800 0.002 0.000 0.931 9 D HN 0.230 nan 8.370 nan 0.000 0.448 10 R N -0.104 120.393 120.500 -0.005 0.000 2.073 10 R HA -0.041 4.296 4.340 -0.006 0.000 0.234 10 R C 2.441 178.737 176.300 -0.006 0.000 1.134 10 R CA 0.771 56.864 56.100 -0.012 0.000 0.952 10 R CB -0.110 30.179 30.300 -0.018 0.000 0.850 10 R HN 0.236 nan 8.270 nan 0.000 0.433 11 I N 1.030 121.599 120.570 -0.000 0.000 2.286 11 I HA -0.282 3.884 4.170 -0.006 0.000 0.248 11 I C 2.235 178.358 176.117 0.011 0.000 1.115 11 I CA 1.367 62.670 61.300 0.005 0.000 1.392 11 I CB -0.809 37.194 38.000 0.006 0.000 1.065 11 I HN 0.248 nan 8.210 nan 0.000 0.418 12 L N 0.900 122.131 121.223 0.014 0.000 2.017 12 L HA -0.175 4.161 4.340 -0.006 0.000 0.208 12 L C 2.902 179.788 176.870 0.028 0.000 1.073 12 L CA 1.570 56.424 54.840 0.023 0.000 0.745 12 L CB -0.842 41.232 42.059 0.025 0.000 0.894 12 L HN 0.239 nan 8.230 nan 0.000 0.432 13 V N -2.328 117.596 119.914 0.016 0.000 2.427 13 V HA -0.210 3.906 4.120 -0.006 0.000 0.248 13 V C 2.565 178.667 176.094 0.013 0.000 1.051 13 V CA 1.250 63.557 62.300 0.012 0.000 1.048 13 V CB -0.745 31.076 31.823 -0.005 0.000 0.666 13 V HN 0.367 nan 8.190 nan 0.000 0.456 14 R N -0.084 120.421 120.500 0.008 0.000 2.091 14 R HA -0.125 4.212 4.340 -0.006 0.000 0.238 14 R C 2.442 178.758 176.300 0.027 0.000 1.136 14 R CA 1.777 57.885 56.100 0.014 0.000 0.959 14 R CB -0.453 29.854 30.300 0.012 0.000 0.856 14 R HN 0.552 nan 8.270 nan 0.000 0.437 15 E N 0.779 120.997 120.200 0.029 0.000 2.072 15 E HA -0.079 4.268 4.350 -0.006 0.000 0.191 15 E C 2.118 178.748 176.600 0.050 0.000 0.985 15 E CA 0.837 57.258 56.400 0.035 0.000 0.801 15 E CB -0.100 29.619 29.700 0.031 0.000 0.750 15 E HN 0.314 nan 8.360 nan 0.000 0.452 16 L N -0.017 121.244 121.223 0.064 0.000 2.240 16 L HA -0.012 4.325 4.340 -0.006 0.000 0.211 16 L C 2.323 179.246 176.870 0.088 0.000 1.106 16 L CA 0.724 55.626 54.840 0.102 0.000 0.793 16 L CB -0.340 41.805 42.059 0.144 0.000 0.927 16 L HN 0.042 nan 8.230 nan 0.000 0.446 17 A N 0.133 122.985 122.820 0.052 0.000 1.898 17 A HA -0.086 4.230 4.320 -0.006 0.000 0.216 17 A C 2.451 180.065 177.584 0.050 0.000 1.181 17 A CA 1.511 53.572 52.037 0.041 0.000 0.620 17 A CB -0.449 18.569 19.000 0.029 0.000 0.819 17 A HN 0.366 nan 8.150 nan 0.000 0.442 18 A N -1.654 121.195 122.820 0.048 0.000 2.014 18 A HA 0.135 4.452 4.320 -0.006 0.000 0.218 18 A C 0.705 178.317 177.584 0.047 0.000 1.163 18 A CA 1.447 53.510 52.037 0.044 0.000 0.652 18 A CB 0.020 19.041 19.000 0.036 0.000 0.808 18 A HN 0.368 nan 8.150 nan 0.000 0.449 19 D N -2.237 118.197 120.400 0.057 0.000 2.351 19 D HA 0.325 4.962 4.640 -0.006 0.000 0.235 19 D C 0.800 177.150 176.300 0.082 0.000 1.331 19 D CA 0.355 54.389 54.000 0.058 0.000 0.959 19 D CB 0.415 41.240 40.800 0.040 0.000 1.432 19 D HN -0.003 nan 8.370 nan 0.000 0.544 20 G N 1.801 110.668 108.800 0.112 0.000 2.598 20 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.215 20 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.215 20 G C 1.292 176.233 174.900 0.067 0.000 1.131 20 G CA 0.206 45.418 45.100 0.187 0.000 0.785 20 G HN 0.361 nan 8.290 nan 0.000 0.539 21 R N -0.030 120.487 120.500 0.028 0.000 2.290 21 R HA 0.138 4.474 4.340 -0.006 0.000 0.197 21 R C 1.580 177.867 176.300 -0.021 0.000 0.913 21 R CA 0.081 56.170 56.100 -0.018 0.000 1.040 21 R CB 0.235 30.530 30.300 -0.008 0.000 0.992 21 R HN 0.261 nan 8.270 nan 0.000 0.500 22 G N 1.842 110.642 108.800 0.001 0.000 2.163 22 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.239 22 G HA3 -0.135 3.822 3.960 -0.006 0.000 0.239 22 G C 0.046 174.935 174.900 -0.017 0.000 1.148 22 G CA 0.110 45.211 45.100 0.001 0.000 0.880 22 G HN 0.158 nan 8.290 nan 0.000 0.466 23 T N 2.258 116.802 114.554 -0.015 0.000 2.909 23 T HA 0.318 4.664 4.350 -0.006 0.000 0.286 23 T C 1.611 176.300 174.700 -0.018 0.000 1.002 23 T CA -1.061 61.024 62.100 -0.024 0.000 1.074 23 T CB 1.587 70.444 68.868 -0.019 0.000 0.984 23 T HN 0.116 nan 8.240 nan 0.000 0.495 24 L N 1.966 123.174 121.223 -0.024 0.000 2.010 24 L HA -0.182 4.155 4.340 -0.006 0.000 0.219 24 L C 2.827 179.692 176.870 -0.007 0.000 1.077 24 L CA 2.009 56.840 54.840 -0.015 0.000 0.773 24 L CB -1.935 40.113 42.059 -0.018 0.000 0.892 24 L HN 1.007 nan 8.230 nan 0.000 0.436 25 S N -0.118 115.577 115.700 -0.009 0.000 2.521 25 S HA -0.360 4.106 4.470 -0.006 0.000 0.246 25 S C 2.079 176.677 174.600 -0.002 0.000 1.059 25 S CA 2.735 60.931 58.200 -0.005 0.000 1.302 25 S CB -0.630 62.565 63.200 -0.007 0.000 1.216 25 S HN 0.516 nan 8.310 nan 0.000 0.421 26 E N 0.932 121.131 120.200 -0.002 0.000 2.333 26 E HA -0.044 4.303 4.350 -0.006 0.000 0.200 26 E C 2.086 178.688 176.600 0.004 0.000 1.010 26 E CA 1.416 57.816 56.400 0.001 0.000 0.841 26 E CB -0.909 28.792 29.700 0.001 0.000 0.757 26 E HN 0.665 nan 8.360 nan 0.000 0.508 27 L N -0.626 120.600 121.223 0.005 0.000 2.023 27 L HA -0.028 4.309 4.340 -0.006 0.000 0.205 27 L C 3.179 180.054 176.870 0.008 0.000 1.073 27 L CA 1.080 55.926 54.840 0.009 0.000 0.745 27 L CB -0.549 41.518 42.059 0.013 0.000 0.900 27 L HN 0.457 nan 8.230 nan 0.000 0.435 28 A N 0.197 123.021 122.820 0.006 0.000 2.042 28 A HA -0.254 4.063 4.320 -0.006 0.000 0.222 28 A C 2.261 179.848 177.584 0.005 0.000 1.167 28 A CA 2.361 54.401 52.037 0.005 0.000 0.649 28 A CB -0.986 18.016 19.000 0.003 0.000 0.809 28 A HN 0.609 nan 8.150 nan 0.000 0.457 29 T N -1.613 112.943 114.554 0.004 0.000 2.523 29 T HA -0.070 4.277 4.350 -0.006 0.000 0.253 29 T C 2.246 176.950 174.700 0.005 0.000 1.139 29 T CA 2.438 64.541 62.100 0.004 0.000 1.230 29 T CB -1.103 67.767 68.868 0.004 0.000 0.871 29 T HN 0.695 nan 8.240 nan 0.000 0.396 30 R N 1.687 122.191 120.500 0.006 0.000 2.208 30 R HA -0.067 4.269 4.340 -0.006 0.000 0.262 30 R C 2.737 179.041 176.300 0.008 0.000 1.166 30 R CA 2.671 58.775 56.100 0.007 0.000 0.987 30 R CB -1.901 28.404 30.300 0.009 0.000 0.887 30 R HN 0.861 nan 8.270 nan 0.000 0.459 31 A N -1.557 121.268 122.820 0.008 0.000 1.970 31 A HA 0.429 4.746 4.320 -0.006 0.000 0.216 31 A C 2.179 179.767 177.584 0.006 0.000 1.170 31 A CA 1.397 53.438 52.037 0.008 0.000 0.645 31 A CB -0.436 18.569 19.000 0.009 0.000 0.816 31 A HN 2.060 nan 8.150 nan 0.000 0.447 32 G N -1.051 107.753 108.800 0.005 0.000 2.341 32 G HA2 -0.127 3.830 3.960 -0.006 0.000 0.278 32 G HA3 -0.127 3.830 3.960 -0.006 0.000 0.278 32 G C -0.255 174.648 174.900 0.004 0.000 1.111 32 G CA 0.523 45.625 45.100 0.004 0.000 0.982 32 G HN 0.540 nan 8.290 nan 0.000 0.502 33 L N -1.001 120.225 121.223 0.004 0.000 2.461 33 L HA 0.804 5.141 4.340 -0.006 0.000 0.242 33 L C 0.657 177.530 176.870 0.004 0.000 1.143 33 L CA -0.536 54.307 54.840 0.004 0.000 0.984 33 L CB 1.794 43.856 42.059 0.005 0.000 1.573 33 L HN 0.563 nan 8.230 nan 0.000 0.404 34 S N -0.780 114.922 115.700 0.003 0.000 2.525 34 S HA 0.278 4.745 4.470 -0.006 0.000 0.290 34 S C 0.941 175.542 174.600 0.002 0.000 1.152 34 S CA -0.258 57.944 58.200 0.003 0.000 1.072 34 S CB 1.611 64.812 63.200 0.002 0.000 1.027 34 S HN 0.550 nan 8.310 nan 0.000 0.500 35 V N 0.956 120.870 119.914 0.001 0.000 2.613 35 V HA -0.156 3.960 4.120 -0.006 0.000 0.259 35 V C 1.988 178.083 176.094 0.000 0.000 1.099 35 V CA 2.246 64.546 62.300 -0.000 0.000 1.115 35 V CB -1.732 30.090 31.823 -0.002 0.000 0.686 35 V HN 0.817 nan 8.190 nan 0.000 0.481 36 S N -0.034 115.667 115.700 0.001 0.000 2.371 36 S HA 0.260 4.727 4.470 -0.006 0.000 0.219 36 S C 2.215 176.817 174.600 0.004 0.000 1.040 36 S CA 0.990 59.191 58.200 0.002 0.000 0.958 36 S CB -0.207 62.994 63.200 0.002 0.000 0.860 36 S HN 0.854 nan 8.310 nan 0.000 0.487 37 A N 1.057 123.880 122.820 0.004 0.000 1.877 37 A HA -0.054 4.262 4.320 -0.006 0.000 0.216 37 A C 2.253 179.841 177.584 0.008 0.000 1.186 37 A CA 1.697 53.738 52.037 0.006 0.000 0.620 37 A CB -1.189 17.814 19.000 0.005 0.000 0.822 37 A HN 0.355 nan 8.150 nan 0.000 0.443 38 V N 0.072 119.990 119.914 0.008 0.000 2.324 38 V HA -0.335 3.781 4.120 -0.006 0.000 0.250 38 V C 2.724 178.826 176.094 0.013 0.000 1.060 38 V CA 2.461 64.767 62.300 0.011 0.000 1.042 38 V CB -0.643 31.186 31.823 0.009 0.000 0.650 38 V HN 0.738 nan 8.190 nan 0.000 0.450 39 Q N -0.699 119.107 119.800 0.009 0.000 2.291 39 Q HA -0.145 4.192 4.340 -0.006 0.000 0.205 39 Q C 2.276 178.284 176.000 0.014 0.000 0.970 39 Q CA 1.674 57.483 55.803 0.009 0.000 0.876 39 Q CB 0.085 28.825 28.738 0.004 0.000 0.935 39 Q HN 0.818 nan 8.270 nan 0.000 0.455 40 S N 0.434 116.142 115.700 0.013 0.000 2.341 40 S HA -0.027 4.440 4.470 -0.006 0.000 0.216 40 S C 1.715 176.325 174.600 0.018 0.000 1.034 40 S CA 0.224 58.432 58.200 0.014 0.000 0.964 40 S CB -0.283 62.923 63.200 0.010 0.000 0.882 40 S HN 0.332 nan 8.310 nan 0.000 0.469 41 R N 1.407 121.917 120.500 0.017 0.000 2.133 41 R HA -0.116 4.221 4.340 -0.006 0.000 0.245 41 R C 2.309 178.625 176.300 0.026 0.000 1.137 41 R CA 1.447 57.558 56.100 0.018 0.000 0.947 41 R CB -1.734 28.576 30.300 0.017 0.000 0.865 41 R HN 0.367 nan 8.270 nan 0.000 0.437 42 V N 1.324 121.259 119.914 0.035 0.000 2.282 42 V HA -0.312 3.805 4.120 -0.006 0.000 0.249 42 V C 3.083 179.212 176.094 0.058 0.000 1.057 42 V CA 2.851 65.184 62.300 0.055 0.000 1.032 42 V CB -0.961 30.901 31.823 0.064 0.000 0.645 42 V HN 0.540 nan 8.190 nan 0.000 0.447 43 R N -0.356 120.170 120.500 0.043 0.000 2.148 43 R HA -0.051 4.286 4.340 -0.006 0.000 0.227 43 R C 2.271 178.590 176.300 0.031 0.000 1.103 43 R CA 1.586 57.710 56.100 0.040 0.000 0.983 43 R CB -0.926 29.392 30.300 0.029 0.000 0.874 43 R HN 0.560 nan 8.270 nan 0.000 0.451 44 R N -0.211 120.304 120.500 0.025 0.000 2.093 44 R HA 0.166 4.502 4.340 -0.006 0.000 0.224 44 R C 2.301 178.611 176.300 0.017 0.000 1.101 44 R CA 1.052 57.163 56.100 0.018 0.000 0.979 44 R CB -0.275 30.033 30.300 0.014 0.000 0.877 44 R HN 0.448 nan 8.270 nan 0.000 0.441 45 L N 0.519 121.755 121.223 0.021 0.000 2.141 45 L HA -0.153 4.184 4.340 -0.006 0.000 0.209 45 L C 1.859 178.737 176.870 0.013 0.000 1.094 45 L CA 1.395 56.245 54.840 0.016 0.000 0.763 45 L CB -0.201 41.871 42.059 0.022 0.000 0.908 45 L HN 0.242 nan 8.230 nan 0.000 0.437 46 E N -1.220 118.997 120.200 0.028 0.000 2.230 46 E HA -0.119 4.227 4.350 -0.006 0.000 0.192 46 E C 2.180 178.790 176.600 0.017 0.000 0.987 46 E CA 0.932 57.347 56.400 0.025 0.000 0.841 46 E CB 0.116 29.854 29.700 0.063 0.000 0.783 46 E HN 0.296 nan 8.360 nan 0.000 0.481 47 S N 0.755 116.465 115.700 0.017 0.000 2.327 47 S HA -0.031 4.436 4.470 -0.006 0.000 0.213 47 S C 1.453 176.057 174.600 0.007 0.000 1.032 47 S CA 0.712 58.920 58.200 0.013 0.000 0.960 47 S CB -0.264 62.944 63.200 0.014 0.000 0.900 47 S HN 0.252 nan 8.310 nan 0.000 0.469 48 R N 0.863 121.367 120.500 0.006 0.000 2.566 48 R HA 0.282 4.619 4.340 -0.006 0.000 0.273 48 R C 1.024 177.324 176.300 -0.002 0.000 0.981 48 R CA 0.517 56.618 56.100 0.002 0.000 1.091 48 R CB -1.518 28.783 30.300 0.002 0.000 0.924 48 R HN 0.633 nan 8.270 nan 0.000 0.411 49 G N 1.517 110.315 108.800 -0.004 0.000 3.324 49 G HA2 0.234 4.191 3.960 -0.006 0.000 0.232 49 G HA3 0.234 4.191 3.960 -0.006 0.000 0.232 49 G C 0.939 175.828 174.900 -0.017 0.000 1.213 49 G CA 0.464 45.558 45.100 -0.010 0.000 1.637 49 G HN 0.596 nan 8.290 nan 0.000 0.572 50 V N -0.071 119.831 119.914 -0.019 0.000 2.331 50 V HA 0.003 4.120 4.120 -0.006 0.000 0.242 50 V C 1.465 177.530 176.094 -0.048 0.000 1.034 50 V CA 1.268 63.553 62.300 -0.025 0.000 1.027 50 V CB 0.005 31.818 31.823 -0.016 0.000 0.667 50 V HN 0.362 nan 8.190 nan 0.000 0.457 51 V N 0.121 119.996 119.914 -0.064 0.000 2.472 51 V HA 0.404 4.520 4.120 -0.006 0.000 0.290 51 V C 0.308 176.311 176.094 -0.151 0.000 1.037 51 V CA -0.193 62.024 62.300 -0.138 0.000 0.908 51 V CB 1.595 33.309 31.823 -0.182 0.000 0.985 51 V HN 0.511 nan 8.190 nan 0.000 0.454 52 Q N 4.544 124.235 119.800 -0.181 0.000 2.246 52 Q HA 0.533 4.870 4.340 -0.006 0.000 0.222 52 Q C 0.711 176.625 176.000 -0.143 0.000 0.851 52 Q CA 0.453 56.183 55.803 -0.122 0.000 0.945 52 Q CB 1.528 30.219 28.738 -0.080 0.000 1.122 52 Q HN 1.149 nan 8.270 nan 0.000 0.508 53 G N 0.205 108.829 108.800 -0.292 0.000 2.340 53 G HA2 0.352 4.309 3.960 -0.006 0.000 0.298 53 G HA3 0.352 4.309 3.960 -0.006 0.000 0.298 53 G C -2.208 172.416 174.900 -0.460 0.000 1.498 53 G CA -0.832 44.146 45.100 -0.203 0.000 0.847 53 G HN 0.038 nan 8.290 nan 0.000 0.594 54 Y N -0.192 120.115 120.300 0.012 0.000 2.442 54 Y HA 0.791 5.338 4.550 -0.005 0.000 0.344 54 Y C 0.611 176.520 175.900 0.013 0.000 0.976 54 Y CA 0.137 58.245 58.100 0.013 0.000 1.040 54 Y CB 2.495 40.962 38.460 0.011 0.000 1.228 54 Y HN 1.171 nan 8.280 nan 0.000 0.451 55 S N 1.209 116.996 115.700 0.144 0.000 2.536 55 S HA 0.860 5.327 4.470 -0.006 0.000 0.271 55 S C -0.924 173.726 174.600 0.083 0.000 1.134 55 S CA -0.738 57.515 58.200 0.089 0.000 0.897 55 S CB 1.043 64.273 63.200 0.049 0.000 1.094 55 S HN 0.867 nan 8.310 nan 0.000 0.473 56 A N 1.543 124.401 122.820 0.064 0.000 2.327 56 A HA 0.728 5.044 4.320 -0.006 0.000 0.283 56 A C 0.077 177.688 177.584 0.045 0.000 1.127 56 A CA -0.503 51.565 52.037 0.052 0.000 0.810 56 A CB 0.218 19.242 19.000 0.040 0.000 1.066 56 A HN 0.732 nan 8.150 nan 0.000 0.492 57 R N 1.861 122.387 120.500 0.043 0.000 2.220 57 R HA 0.297 4.634 4.340 -0.006 0.000 0.340 57 R C -0.585 175.736 176.300 0.034 0.000 1.076 57 R CA -0.178 55.946 56.100 0.041 0.000 0.920 57 R CB 0.359 30.686 30.300 0.046 0.000 1.062 57 R HN 0.543 nan 8.270 nan 0.000 0.469 58 I N 2.693 123.282 120.570 0.032 0.000 2.371 58 I HA 0.040 4.206 4.170 -0.006 0.000 0.290 58 I C 0.456 176.589 176.117 0.025 0.000 1.028 58 I CA -0.773 60.542 61.300 0.025 0.000 1.345 58 I CB 0.742 38.756 38.000 0.024 0.000 1.407 58 I HN 0.517 nan 8.210 nan 0.000 0.501 59 N N 9.201 127.910 118.700 0.015 0.000 2.438 59 N HA 0.087 4.824 4.740 -0.006 0.000 0.267 59 N C -1.843 173.674 175.510 0.011 0.000 1.222 59 N CA -1.061 51.995 53.050 0.010 0.000 0.930 59 N CB 0.923 39.410 38.487 -0.001 0.000 1.083 59 N HN 0.277 nan 8.380 nan 0.000 0.476 60 P HA -0.102 nan 4.420 nan 0.000 0.219 60 P C 0.499 177.817 177.300 0.031 0.000 1.150 60 P CA 1.101 64.249 63.100 0.081 0.000 0.814 60 P CB 0.226 31.994 31.700 0.115 0.000 0.787 61 E N 0.176 120.380 120.200 0.007 0.000 2.106 61 E HA -0.134 4.212 4.350 -0.006 0.000 0.192 61 E C 2.042 178.617 176.600 -0.041 0.000 0.984 61 E CA 1.286 57.677 56.400 -0.014 0.000 0.806 61 E CB -0.824 28.864 29.700 -0.019 0.000 0.750 61 E HN 0.188 nan 8.360 nan 0.000 0.458 62 A N 1.586 124.382 122.820 -0.040 0.000 2.019 62 A HA -0.091 4.226 4.320 -0.006 0.000 0.219 62 A C 2.270 179.809 177.584 -0.075 0.000 1.164 62 A CA 1.068 53.077 52.037 -0.047 0.000 0.644 62 A CB -0.289 18.692 19.000 -0.033 0.000 0.805 62 A HN 0.144 nan 8.150 nan 0.000 0.449 63 V N -1.544 118.299 119.914 -0.118 0.000 3.514 63 V HA 0.431 4.547 4.120 -0.006 0.000 0.301 63 V C 1.536 177.456 176.094 -0.290 0.000 1.346 63 V CA 0.563 62.748 62.300 -0.191 0.000 1.156 63 V CB -0.943 30.738 31.823 -0.237 0.000 1.029 63 V HN 1.026 nan 8.190 nan 0.000 0.428 64 G N 0.431 109.109 108.800 -0.204 0.000 2.176 64 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.232 64 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.232 64 G C 0.010 174.841 174.900 -0.114 0.000 0.986 64 G CA -0.153 44.850 45.100 -0.163 0.000 0.643 64 G HN 0.578 nan 8.290 nan 0.000 0.522 65 H N 0.828 119.882 119.070 -0.027 0.000 2.908 65 H HA 0.455 5.008 4.556 -0.005 0.000 0.269 65 H C 1.673 176.978 175.328 -0.038 0.000 1.303 65 H CA -0.381 55.647 56.048 -0.034 0.000 1.341 65 H CB 0.209 29.948 29.762 -0.038 0.000 1.519 65 H HN 0.279 nan 8.280 nan 0.000 0.505 66 L N 1.827 123.096 121.223 0.076 0.000 2.375 66 L HA 0.137 4.474 4.340 -0.006 0.000 0.215 66 L C 0.597 177.472 176.870 0.008 0.000 1.108 66 L CA 0.709 55.563 54.840 0.025 0.000 0.830 66 L CB 0.409 42.473 42.059 0.008 0.000 0.959 66 L HN 0.267 nan 8.230 nan 0.000 0.457 67 L N -0.314 120.912 121.223 0.005 0.000 2.356 67 L HA 0.392 4.729 4.340 -0.006 0.000 0.277 67 L C -0.549 176.286 176.870 -0.058 0.000 0.996 67 L CA -0.145 54.679 54.840 -0.026 0.000 0.822 67 L CB 2.204 44.249 42.059 -0.023 0.000 1.256 67 L HN -0.047 nan 8.230 nan 0.000 0.413 68 S N 1.966 117.614 115.700 -0.087 0.000 2.638 68 S HA 0.902 5.369 4.470 -0.006 0.000 0.298 68 S C -0.499 174.000 174.600 -0.168 0.000 1.111 68 S CA -0.571 57.540 58.200 -0.149 0.000 1.027 68 S CB 2.150 65.245 63.200 -0.174 0.000 1.064 68 S HN 0.698 nan 8.310 nan 0.000 0.525 69 A N 1.284 123.969 122.820 -0.226 0.000 2.574 69 A HA 0.757 5.074 4.320 -0.006 0.000 0.297 69 A C -1.578 175.837 177.584 -0.281 0.000 1.062 69 A CA -0.718 51.213 52.037 -0.176 0.000 0.686 69 A CB 0.672 19.631 19.000 -0.069 0.000 1.285 69 A HN 0.619 nan 8.150 nan 0.000 0.403 70 F N 0.872 120.830 119.950 0.013 0.000 2.394 70 F HA 0.531 5.056 4.527 -0.004 0.000 0.340 70 F C 0.290 176.104 175.800 0.024 0.000 1.105 70 F CA -0.211 57.805 58.000 0.027 0.000 1.124 70 F CB 1.905 40.919 39.000 0.024 0.000 1.145 70 F HN 0.243 nan 8.300 nan 0.000 0.505 71 V N 3.357 123.398 119.914 0.212 0.000 2.407 71 V HA 0.637 4.754 4.120 -0.006 0.000 0.291 71 V C -0.210 175.970 176.094 0.143 0.000 1.018 71 V CA -0.892 61.487 62.300 0.132 0.000 0.842 71 V CB 1.324 33.189 31.823 0.070 0.000 0.996 71 V HN 0.878 nan 8.190 nan 0.000 0.426 72 A N 6.832 129.723 122.820 0.118 0.000 2.301 72 A HA 0.947 5.263 4.320 -0.006 0.000 0.312 72 A C -0.429 177.215 177.584 0.099 0.000 1.182 72 A CA -0.479 51.623 52.037 0.109 0.000 0.826 72 A CB 0.674 19.717 19.000 0.071 0.000 1.134 72 A HN 1.065 nan 8.150 nan 0.000 0.501 73 I N -1.183 119.465 120.570 0.130 0.000 2.769 73 I HA 0.815 4.982 4.170 -0.006 0.000 0.298 73 I C -0.979 175.230 176.117 0.153 0.000 1.128 73 I CA -0.464 60.913 61.300 0.128 0.000 1.031 73 I CB 2.682 40.758 38.000 0.127 0.000 1.235 73 I HN 0.370 nan 8.210 nan 0.000 0.423 74 T N 4.670 119.291 114.554 0.112 0.000 2.937 74 T HA 0.461 4.807 4.350 -0.006 0.000 0.297 74 T C -2.733 172.023 174.700 0.093 0.000 0.991 74 T CA -1.048 61.109 62.100 0.094 0.000 0.990 74 T CB 1.820 70.715 68.868 0.044 0.000 0.991 74 T HN 0.460 nan 8.240 nan 0.000 0.440 75 P HA 0.157 nan 4.420 nan 0.000 0.265 75 P C 0.493 177.825 177.300 0.053 0.000 1.187 75 P CA -0.055 63.097 63.100 0.087 0.000 0.766 75 P CB 0.655 32.417 31.700 0.104 0.000 0.820 76 L N 0.715 121.963 121.223 0.042 0.000 2.307 76 L HA 0.103 4.440 4.340 -0.006 0.000 0.211 76 L C 0.825 177.710 176.870 0.025 0.000 1.099 76 L CA 1.060 55.917 54.840 0.030 0.000 0.816 76 L CB -0.060 42.014 42.059 0.026 0.000 0.952 76 L HN 0.350 nan 8.230 nan 0.000 0.455 77 D N -0.009 120.407 120.400 0.027 0.000 2.461 77 D HA 0.187 4.823 4.640 -0.006 0.000 0.240 77 D C -1.749 174.566 176.300 0.025 0.000 1.094 77 D CA -1.978 52.036 54.000 0.023 0.000 0.868 77 D CB 1.706 42.519 40.800 0.020 0.000 1.062 77 D HN -0.096 nan 8.370 nan 0.000 0.530 78 P HA -0.037 nan 4.420 nan 0.000 0.241 78 P C 0.891 178.202 177.300 0.019 0.000 1.191 78 P CA 0.295 63.407 63.100 0.021 0.000 0.771 78 P CB 0.237 31.946 31.700 0.016 0.000 0.929 79 S N -2.061 113.649 115.700 0.016 0.000 2.522 79 S HA -0.007 4.460 4.470 -0.006 0.000 0.227 79 S C 1.095 175.705 174.600 0.017 0.000 0.986 79 S CA 0.081 58.289 58.200 0.015 0.000 0.929 79 S CB -0.549 62.658 63.200 0.012 0.000 0.769 79 S HN 0.084 nan 8.310 nan 0.000 0.529 80 Q N 2.143 121.955 119.800 0.020 0.000 2.227 80 Q HA 0.474 4.811 4.340 -0.006 0.000 0.245 80 Q C -2.685 173.331 176.000 0.027 0.000 0.926 80 Q CA -2.427 53.389 55.803 0.022 0.000 0.895 80 Q CB 0.074 28.825 28.738 0.022 0.000 1.230 80 Q HN 0.176 nan 8.270 nan 0.000 0.450 81 P HA -0.064 nan 4.420 nan 0.000 0.264 81 P C -0.454 176.872 177.300 0.044 0.000 1.183 81 P CA 0.138 63.257 63.100 0.031 0.000 0.763 81 P CB 0.384 32.098 31.700 0.024 0.000 0.807 82 D N 2.702 123.139 120.400 0.062 0.000 2.468 82 D HA 0.054 4.691 4.640 -0.006 0.000 0.218 82 D C -0.283 176.072 176.300 0.092 0.000 1.155 82 D CA -0.305 53.754 54.000 0.099 0.000 0.924 82 D CB -0.145 40.735 40.800 0.133 0.000 1.029 82 D HN 0.257 nan 8.370 nan 0.000 0.515 83 D N 2.010 122.434 120.400 0.041 0.000 2.696 83 D HA 0.152 4.789 4.640 -0.006 0.000 0.269 83 D C 1.157 177.411 176.300 -0.075 0.000 1.319 83 D CA -0.463 53.536 54.000 -0.003 0.000 0.826 83 D CB 0.253 41.055 40.800 0.003 0.000 1.086 83 D HN 0.218 nan 8.370 nan 0.000 0.481 84 A N 1.311 124.032 122.820 -0.164 0.000 1.930 84 A HA 0.018 4.335 4.320 -0.006 0.000 0.217 84 A C -0.254 177.148 177.584 -0.303 0.000 1.175 84 A CA 1.031 52.918 52.037 -0.250 0.000 0.627 84 A CB -1.107 17.698 19.000 -0.324 0.000 0.815 84 A HN 0.248 nan 8.150 nan 0.000 0.443 85 P HA -0.190 nan 4.420 nan 0.000 0.214 85 P C 1.834 179.048 177.300 -0.144 0.000 1.163 85 P CA 2.196 65.136 63.100 -0.267 0.000 0.889 85 P CB -0.179 31.392 31.700 -0.214 0.000 0.790 86 A N -0.375 122.387 122.820 -0.096 0.000 1.883 86 A HA -0.243 4.074 4.320 -0.006 0.000 0.217 86 A C 2.315 179.891 177.584 -0.014 0.000 1.186 86 A CA 1.971 53.983 52.037 -0.041 0.000 0.624 86 A CB -1.305 17.681 19.000 -0.023 0.000 0.822 86 A HN 0.023 nan 8.150 nan 0.000 0.444 87 R N -0.986 119.499 120.500 -0.026 0.000 2.193 87 R HA 0.065 4.401 4.340 -0.006 0.000 0.229 87 R C 1.301 177.616 176.300 0.024 0.000 1.110 87 R CA 1.018 57.132 56.100 0.023 0.000 0.988 87 R CB -0.227 30.075 30.300 0.004 0.000 0.871 87 R HN 0.546 nan 8.270 nan 0.000 0.458 88 L N -0.868 120.303 121.223 -0.088 0.000 2.693 88 L HA 0.152 4.489 4.340 -0.006 0.000 0.235 88 L C 1.706 178.430 176.870 -0.244 0.000 1.127 88 L CA -0.022 54.694 54.840 -0.207 0.000 0.914 88 L CB 0.111 42.063 42.059 -0.179 0.000 1.193 88 L HN 0.155 nan 8.230 nan 0.000 0.502 89 E N 0.895 121.025 120.200 -0.117 0.000 2.160 89 E HA -0.261 4.086 4.350 -0.006 0.000 0.195 89 E C 1.820 178.381 176.600 -0.064 0.000 0.991 89 E CA 1.734 58.088 56.400 -0.077 0.000 0.810 89 E CB 0.121 29.809 29.700 -0.020 0.000 0.742 89 E HN 0.758 nan 8.360 nan 0.000 0.466 90 H N -0.712 118.335 119.070 -0.039 0.000 2.547 90 H HA 0.044 4.597 4.556 -0.005 0.000 0.272 90 H C 0.839 176.150 175.328 -0.029 0.000 0.989 90 H CA 0.154 56.184 56.048 -0.030 0.000 1.214 90 H CB -0.395 29.353 29.762 -0.024 0.000 1.389 90 H HN 0.083 nan 8.280 nan 0.000 0.577 91 I N 2.209 122.443 120.570 -0.560 0.000 2.421 91 I HA 0.020 4.186 4.170 -0.006 0.000 0.291 91 I C 0.584 176.606 176.117 -0.160 0.000 1.089 91 I CA -0.144 60.950 61.300 -0.344 0.000 1.354 91 I CB 0.676 38.453 38.000 -0.373 0.000 1.413 91 I HN 0.277 nan 8.210 nan 0.000 0.513 92 E N 4.950 125.099 120.200 -0.085 0.000 2.274 92 E HA -0.155 4.192 4.350 -0.006 0.000 0.194 92 E C 0.993 177.548 176.600 -0.075 0.000 0.996 92 E CA 0.994 57.361 56.400 -0.055 0.000 0.840 92 E CB -0.119 29.574 29.700 -0.013 0.000 0.772 92 E HN 0.822 nan 8.360 nan 0.000 0.491 93 E N 1.467 121.610 120.200 -0.094 0.000 2.482 93 E HA -0.057 4.290 4.350 -0.006 0.000 0.196 93 E C 1.088 177.604 176.600 -0.141 0.000 1.047 93 E CA 0.211 56.531 56.400 -0.134 0.000 0.869 93 E CB -0.315 29.301 29.700 -0.140 0.000 0.836 93 E HN 0.160 nan 8.360 nan 0.000 0.520 94 V N 1.926 121.766 119.914 -0.123 0.000 2.381 94 V HA 0.031 4.148 4.120 -0.006 0.000 0.257 94 V C 1.214 177.244 176.094 -0.106 0.000 1.057 94 V CA 0.048 62.279 62.300 -0.114 0.000 1.013 94 V CB 0.645 32.402 31.823 -0.110 0.000 1.069 94 V HN 0.178 nan 8.190 nan 0.000 0.484 95 E N 4.592 124.730 120.200 -0.103 0.000 2.152 95 E HA 0.021 4.368 4.350 -0.006 0.000 0.192 95 E C 0.530 177.077 176.600 -0.088 0.000 0.983 95 E CA 0.835 57.184 56.400 -0.085 0.000 0.818 95 E CB 0.305 29.957 29.700 -0.080 0.000 0.758 95 E HN 0.763 nan 8.360 nan 0.000 0.467 96 S N -1.402 114.239 115.700 -0.099 0.000 2.537 96 S HA 0.424 4.891 4.470 -0.006 0.000 0.270 96 S C -1.809 172.649 174.600 -0.237 0.000 1.142 96 S CA -0.814 57.262 58.200 -0.208 0.000 0.870 96 S CB 1.982 65.103 63.200 -0.131 0.000 1.112 96 S HN 0.274 nan 8.310 nan 0.000 0.466 97 C N 3.667 122.705 119.300 -0.436 0.000 2.505 97 C HA 0.763 5.219 4.460 -0.006 0.000 0.342 97 C C -1.995 172.817 174.990 -0.297 0.000 1.121 97 C CA -0.450 58.425 59.018 -0.239 0.000 1.306 97 C CB -0.916 26.725 27.740 -0.166 0.000 1.897 97 C HN 0.866 nan 8.230 nan 0.000 0.446 98 Y N 3.582 123.960 120.300 0.131 0.000 2.485 98 Y HA 0.627 5.174 4.550 -0.005 0.000 0.345 98 Y C 0.753 176.785 175.900 0.221 0.000 0.998 98 Y CA -0.462 57.721 58.100 0.138 0.000 1.059 98 Y CB 1.961 40.478 38.460 0.094 0.000 1.234 98 Y HN 0.725 nan 8.280 nan 0.000 0.461 99 S N 0.981 116.883 115.700 0.337 0.000 2.616 99 S HA 0.831 5.298 4.470 -0.006 0.000 0.277 99 S C -0.798 173.835 174.600 0.055 0.000 1.234 99 S CA -0.634 57.645 58.200 0.131 0.000 1.028 99 S CB 1.806 65.012 63.200 0.009 0.000 0.988 99 S HN 0.471 nan 8.310 nan 0.000 0.522 100 V N 0.300 120.176 119.914 -0.063 0.000 3.114 100 V HA 0.756 4.872 4.120 -0.006 0.000 0.308 100 V C -0.677 175.369 176.094 -0.081 0.000 1.168 100 V CA -0.780 61.491 62.300 -0.049 0.000 1.015 100 V CB 2.317 34.121 31.823 -0.031 0.000 1.050 100 V HN 1.238 nan 8.190 nan 0.000 0.433 101 A N 2.391 125.174 122.820 -0.063 0.000 2.341 101 A HA 0.884 5.200 4.320 -0.006 0.000 0.326 101 A C 0.347 177.896 177.584 -0.059 0.000 1.402 101 A CA 0.575 52.576 52.037 -0.061 0.000 0.957 101 A CB 0.094 19.066 19.000 -0.047 0.000 1.151 101 A HN 1.495 nan 8.150 nan 0.000 0.533 102 G N 0.917 109.681 108.800 -0.059 0.000 2.619 102 G HA2 0.304 4.260 3.960 -0.006 0.000 0.146 102 G HA3 0.304 4.260 3.960 -0.006 0.000 0.146 102 G C 0.233 175.106 174.900 -0.045 0.000 1.192 102 G CA 0.107 45.177 45.100 -0.051 0.000 1.063 102 G HN 0.424 nan 8.290 nan 0.000 0.538 103 E N 0.248 120.426 120.200 -0.037 0.000 2.285 103 E HA 0.166 4.512 4.350 -0.006 0.000 0.194 103 E C 0.196 176.780 176.600 -0.026 0.000 0.997 103 E CA 0.717 57.101 56.400 -0.028 0.000 0.845 103 E CB 0.589 30.277 29.700 -0.020 0.000 0.782 103 E HN 0.239 nan 8.360 nan 0.000 0.491 104 E N -0.278 119.904 120.200 -0.031 0.000 2.339 104 E HA 0.295 4.641 4.350 -0.006 0.000 0.262 104 E C -0.002 176.558 176.600 -0.068 0.000 0.934 104 E CA -0.442 55.945 56.400 -0.021 0.000 0.802 104 E CB 1.940 31.644 29.700 0.008 0.000 1.275 104 E HN -0.181 nan 8.360 nan 0.000 0.427 105 S N -0.192 115.447 115.700 -0.102 0.000 2.441 105 S HA 0.178 4.645 4.470 -0.006 0.000 0.224 105 S C -0.481 173.814 174.600 -0.508 0.000 1.043 105 S CA 0.459 58.455 58.200 -0.340 0.000 0.948 105 S CB 0.107 63.053 63.200 -0.424 0.000 0.810 105 S HN 0.396 nan 8.310 nan 0.000 0.504 106 Y N -0.358 119.967 120.300 0.043 0.000 2.581 106 Y HA 0.665 5.212 4.550 -0.005 0.000 0.345 106 Y C -0.543 175.409 175.900 0.087 0.000 1.036 106 Y CA -1.168 56.973 58.100 0.069 0.000 1.042 106 Y CB 1.299 39.794 38.460 0.059 0.000 1.289 106 Y HN -0.274 nan 8.280 nan 0.000 0.471 107 V N 3.526 123.625 119.914 0.309 0.000 2.604 107 V HA 0.525 4.642 4.120 -0.006 0.000 0.305 107 V C -0.667 175.635 176.094 0.348 0.000 1.043 107 V CA -0.848 61.618 62.300 0.278 0.000 0.888 107 V CB 1.834 33.786 31.823 0.215 0.000 0.995 107 V HN 0.543 nan 8.190 nan 0.000 0.429 108 L N 4.693 126.079 121.223 0.272 0.000 2.342 108 L HA 0.652 4.989 4.340 -0.006 0.000 0.271 108 L C -1.011 175.985 176.870 0.210 0.000 1.008 108 L CA -0.884 54.067 54.840 0.185 0.000 0.818 108 L CB 2.017 44.118 42.059 0.069 0.000 1.296 108 L HN 0.423 nan 8.230 nan 0.000 0.427 109 L N 2.598 123.896 121.223 0.125 0.000 2.322 109 L HA 0.728 5.064 4.340 -0.006 0.000 0.281 109 L C -0.886 175.926 176.870 -0.097 0.000 1.014 109 L CA -0.295 54.525 54.840 -0.035 0.000 0.815 109 L CB 1.810 43.853 42.059 -0.025 0.000 1.247 109 L HN 0.316 nan 8.230 nan 0.000 0.421 110 V N 5.655 125.477 119.914 -0.154 0.000 2.789 110 V HA 0.721 4.837 4.120 -0.006 0.000 0.311 110 V C -0.656 175.317 176.094 -0.203 0.000 1.073 110 V CA -0.717 61.493 62.300 -0.151 0.000 0.921 110 V CB 2.276 34.036 31.823 -0.105 0.000 1.009 110 V HN 0.807 nan 8.190 nan 0.000 0.426 111 R N 3.189 123.531 120.500 -0.263 0.000 2.686 111 R HA 0.893 5.230 4.340 -0.006 0.000 0.286 111 R C -1.629 174.457 176.300 -0.357 0.000 0.969 111 R CA -0.703 55.190 56.100 -0.346 0.000 0.898 111 R CB 2.397 32.362 30.300 -0.558 0.000 1.183 111 R HN 0.432 nan 8.270 nan 0.000 0.456 112 V N 0.264 120.074 119.914 -0.172 0.000 3.204 112 V HA 0.318 4.435 4.120 -0.006 0.000 0.298 112 V C 0.374 176.508 176.094 0.067 0.000 1.328 112 V CA -0.210 62.064 62.300 -0.043 0.000 1.035 112 V CB 2.220 34.007 31.823 -0.060 0.000 1.095 112 V HN 0.943 nan 8.190 nan 0.000 0.442 113 A N 2.232 125.102 122.820 0.083 0.000 1.929 113 A HA 0.324 4.641 4.320 -0.006 0.000 0.216 113 A C 0.874 178.479 177.584 0.034 0.000 1.176 113 A CA 1.610 53.692 52.037 0.074 0.000 0.628 113 A CB -0.202 18.829 19.000 0.051 0.000 0.816 113 A HN 1.628 nan 8.150 nan 0.000 0.444 114 S N -4.698 111.014 115.700 0.019 0.000 2.661 114 S HA 0.595 5.061 4.470 -0.006 0.000 0.268 114 S C 0.699 175.300 174.600 0.001 0.000 1.162 114 S CA 0.068 58.273 58.200 0.007 0.000 0.817 114 S CB 0.790 63.994 63.200 0.006 0.000 1.141 114 S HN 1.103 nan 8.310 nan 0.000 0.477 115 A N 0.611 123.430 122.820 -0.001 0.000 1.972 115 A HA 0.006 4.323 4.320 -0.006 0.000 0.219 115 A C 2.107 179.691 177.584 -0.001 0.000 1.169 115 A CA 1.796 53.832 52.037 -0.002 0.000 0.635 115 A CB -0.746 18.253 19.000 -0.000 0.000 0.810 115 A HN 0.804 nan 8.150 nan 0.000 0.446 116 R N -0.868 119.632 120.500 0.001 0.000 2.112 116 R HA 0.158 4.495 4.340 -0.006 0.000 0.216 116 R C 2.247 178.547 176.300 0.001 0.000 1.080 116 R CA 1.069 57.170 56.100 0.001 0.000 0.996 116 R CB -0.327 29.975 30.300 0.002 0.000 0.902 116 R HN 0.386 nan 8.270 nan 0.000 0.449 117 A N 1.083 123.904 122.820 0.002 0.000 1.940 117 A HA -0.172 4.145 4.320 -0.006 0.000 0.219 117 A C 1.966 179.546 177.584 -0.007 0.000 1.176 117 A CA 1.241 53.278 52.037 0.000 0.000 0.631 117 A CB -0.571 18.433 19.000 0.006 0.000 0.814 117 A HN 0.375 nan 8.150 nan 0.000 0.446 118 L N 0.205 121.422 121.223 -0.010 0.000 2.046 118 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 118 L C 2.305 179.170 176.870 -0.009 0.000 1.077 118 L CA 2.744 57.575 54.840 -0.015 0.000 0.747 118 L CB -0.639 41.410 42.059 -0.016 0.000 0.896 118 L HN 0.630 nan 8.230 nan 0.000 0.432 119 E N -0.616 119.582 120.200 -0.004 0.000 2.058 119 E HA -0.303 4.043 4.350 -0.006 0.000 0.194 119 E C 1.794 178.393 176.600 -0.001 0.000 0.997 119 E CA 1.932 58.331 56.400 -0.001 0.000 0.801 119 E CB -0.226 29.475 29.700 0.001 0.000 0.746 119 E HN 0.624 nan 8.360 nan 0.000 0.450 120 D N -0.239 120.160 120.400 -0.002 0.000 2.104 120 D HA -0.180 4.456 4.640 -0.006 0.000 0.194 120 D C 1.877 178.173 176.300 -0.006 0.000 0.994 120 D CA 1.199 55.198 54.000 -0.002 0.000 0.830 120 D CB -0.123 40.677 40.800 -0.001 0.000 0.959 120 D HN 0.160 nan 8.370 nan 0.000 0.452 121 L N 0.316 121.531 121.223 -0.012 0.000 2.042 121 L HA -0.131 4.206 4.340 -0.006 0.000 0.210 121 L C 1.866 178.725 176.870 -0.018 0.000 1.076 121 L CA 1.501 56.328 54.840 -0.022 0.000 0.749 121 L CB -0.376 41.663 42.059 -0.034 0.000 0.893 121 L HN 0.158 nan 8.230 nan 0.000 0.432 122 L N -1.213 120.003 121.223 -0.011 0.000 2.046 122 L HA -0.234 4.103 4.340 -0.006 0.000 0.208 122 L C 2.633 179.502 176.870 -0.001 0.000 1.077 122 L CA 1.597 56.434 54.840 -0.004 0.000 0.747 122 L CB -0.509 41.551 42.059 0.002 0.000 0.896 122 L HN 0.404 nan 8.230 nan 0.000 0.432 123 Q N -0.037 119.763 119.800 0.000 0.000 2.119 123 Q HA -0.224 4.113 4.340 -0.006 0.000 0.201 123 Q C 2.342 178.344 176.000 0.004 0.000 0.972 123 Q CA 1.338 57.143 55.803 0.004 0.000 0.847 123 Q CB 0.078 28.819 28.738 0.005 0.000 0.903 123 Q HN 0.258 nan 8.270 nan 0.000 0.433 124 R N -0.036 120.464 120.500 0.000 0.000 2.075 124 R HA -0.097 4.239 4.340 -0.006 0.000 0.232 124 R C 2.096 178.393 176.300 -0.006 0.000 1.126 124 R CA 1.318 57.419 56.100 0.002 0.000 0.963 124 R CB -0.200 30.099 30.300 -0.002 0.000 0.858 124 R HN 0.317 nan 8.270 nan 0.000 0.435 125 I N 0.476 121.035 120.570 -0.018 0.000 2.208 125 I HA -0.319 3.848 4.170 -0.006 0.000 0.245 125 I C 2.492 178.605 176.117 -0.007 0.000 1.097 125 I CA 1.423 62.708 61.300 -0.024 0.000 1.363 125 I CB -0.207 37.778 38.000 -0.026 0.000 1.051 125 I HN 0.214 nan 8.210 nan 0.000 0.413 126 R N 0.051 120.553 120.500 0.002 0.000 2.075 126 R HA -0.121 4.215 4.340 -0.006 0.000 0.232 126 R C 2.397 178.704 176.300 0.012 0.000 1.126 126 R CA 2.074 58.180 56.100 0.010 0.000 0.963 126 R CB -0.537 29.770 30.300 0.012 0.000 0.858 126 R HN 0.513 nan 8.270 nan 0.000 0.435 127 T N -2.455 112.106 114.554 0.012 0.000 2.976 127 T HA -0.082 4.264 4.350 -0.006 0.000 0.257 127 T C 2.057 176.769 174.700 0.020 0.000 1.051 127 T CA 1.356 63.466 62.100 0.015 0.000 1.141 127 T CB -0.253 68.624 68.868 0.015 0.000 0.881 127 T HN 0.211 nan 8.240 nan 0.000 0.461 128 T N 1.780 116.349 114.554 0.024 0.000 2.701 128 T HA 0.295 4.642 4.350 -0.006 0.000 0.263 128 T C 1.027 175.743 174.700 0.026 0.000 1.040 128 T CA 0.802 62.925 62.100 0.039 0.000 1.147 128 T CB -0.823 68.094 68.868 0.081 0.000 0.865 128 T HN 0.635 nan 8.240 nan 0.000 0.426 129 A N 1.335 124.159 122.820 0.006 0.000 2.242 129 A HA 0.524 4.841 4.320 -0.006 0.000 0.304 129 A C 0.315 177.905 177.584 0.009 0.000 1.100 129 A CA -0.667 51.367 52.037 -0.004 0.000 0.860 129 A CB 0.278 19.257 19.000 -0.035 0.000 1.168 129 A HN 0.639 nan 8.150 nan 0.000 0.503 130 N N 0.439 119.149 118.700 0.017 0.000 3.044 130 N HA 0.356 5.093 4.740 -0.006 0.000 0.254 130 N C -0.970 174.558 175.510 0.031 0.000 1.253 130 N CA -0.124 52.939 53.050 0.022 0.000 0.944 130 N CB 0.511 39.010 38.487 0.021 0.000 1.217 130 N HN 0.603 nan 8.380 nan 0.000 0.498 131 V N 0.289 120.221 119.914 0.030 0.000 2.864 131 V HA 0.672 4.788 4.120 -0.006 0.000 0.314 131 V C -0.029 176.086 176.094 0.036 0.000 1.073 131 V CA -1.267 61.058 62.300 0.042 0.000 0.956 131 V CB 1.614 33.469 31.823 0.053 0.000 1.023 131 V HN 0.454 nan 8.190 nan 0.000 0.435 132 R N 1.510 122.033 120.500 0.039 0.000 2.490 132 R HA 0.682 5.019 4.340 -0.006 0.000 0.278 132 R C -0.037 176.286 176.300 0.039 0.000 1.069 132 R CA 0.157 56.277 56.100 0.033 0.000 1.080 132 R CB 0.844 31.161 30.300 0.028 0.000 1.030 132 R HN 0.939 nan 8.270 nan 0.000 0.491 133 T N -0.201 114.372 114.554 0.033 0.000 2.888 133 T HA 0.499 4.846 4.350 -0.006 0.000 0.284 133 T C -0.420 174.302 174.700 0.037 0.000 1.017 133 T CA -1.174 60.949 62.100 0.037 0.000 1.022 133 T CB 1.613 70.499 68.868 0.030 0.000 1.013 133 T HN 0.821 nan 8.240 nan 0.000 0.465 134 R N 1.015 121.542 120.500 0.045 0.000 2.538 134 R HA 0.616 4.953 4.340 -0.006 0.000 0.292 134 R C -1.123 175.210 176.300 0.055 0.000 1.008 134 R CA -0.515 55.610 56.100 0.042 0.000 0.896 134 R CB 1.612 31.933 30.300 0.036 0.000 1.187 134 R HN 0.899 nan 8.270 nan 0.000 0.440 135 S N 1.858 117.588 115.700 0.051 0.000 2.513 135 S HA 0.547 5.014 4.470 -0.006 0.000 0.299 135 S C -0.752 173.892 174.600 0.074 0.000 1.087 135 S CA -0.728 57.512 58.200 0.066 0.000 1.012 135 S CB 2.057 65.283 63.200 0.044 0.000 1.044 135 S HN 0.529 nan 8.310 nan 0.000 0.485 136 T N 3.234 117.858 114.554 0.117 0.000 2.791 136 T HA 0.455 4.802 4.350 -0.006 0.000 0.288 136 T C -0.115 174.661 174.700 0.127 0.000 0.999 136 T CA -0.435 61.743 62.100 0.130 0.000 0.952 136 T CB 0.321 69.298 68.868 0.182 0.000 0.938 136 T HN 0.622 nan 8.240 nan 0.000 0.444 137 I N 3.866 124.481 120.570 0.075 0.000 2.395 137 I HA 0.324 4.491 4.170 -0.006 0.000 0.289 137 I C 0.264 176.405 176.117 0.041 0.000 1.023 137 I CA -0.663 60.656 61.300 0.033 0.000 1.350 137 I CB 0.971 38.980 38.000 0.016 0.000 1.409 137 I HN 0.467 nan 8.210 nan 0.000 0.507 138 I N 6.887 127.451 120.570 -0.009 0.000 2.441 138 I HA 0.062 4.228 4.170 -0.006 0.000 0.287 138 I C 0.981 177.092 176.117 -0.011 0.000 1.049 138 I CA -0.018 61.279 61.300 -0.006 0.000 1.381 138 I CB 1.064 39.005 38.000 -0.097 0.000 1.409 138 I HN 0.602 nan 8.210 nan 0.000 0.523 139 L N 4.837 126.067 121.223 0.013 0.000 2.357 139 L HA 0.216 4.553 4.340 -0.006 0.000 0.211 139 L C 0.430 177.269 176.870 -0.053 0.000 1.075 139 L CA 0.508 55.346 54.840 -0.004 0.000 0.830 139 L CB -0.096 41.978 42.059 0.026 0.000 0.996 139 L HN 0.643 nan 8.230 nan 0.000 0.467 140 N N -1.353 117.301 118.700 -0.077 0.000 2.555 140 N HA 0.162 4.899 4.740 -0.006 0.000 0.265 140 N C -1.378 173.992 175.510 -0.233 0.000 1.135 140 N CA -0.268 52.647 53.050 -0.226 0.000 0.925 140 N CB 1.889 40.140 38.487 -0.394 0.000 1.662 140 N HN -0.308 nan 8.380 nan 0.000 0.489 141 T N 3.500 117.897 114.554 -0.260 0.000 2.753 141 T HA 0.359 4.706 4.350 -0.006 0.000 0.297 141 T C 0.872 175.420 174.700 -0.253 0.000 0.981 141 T CA -0.171 61.835 62.100 -0.156 0.000 0.956 141 T CB 0.118 68.938 68.868 -0.080 0.000 0.936 141 T HN 0.368 nan 8.240 nan 0.000 0.463 142 F N 1.940 121.798 119.950 -0.153 0.000 2.335 142 F HA 0.203 4.726 4.527 -0.007 0.000 0.296 142 F C 0.465 176.257 175.800 -0.013 0.000 1.091 142 F CA 0.189 58.108 58.000 -0.135 0.000 1.399 142 F CB 0.200 39.033 39.000 -0.279 0.000 1.067 142 F HN 0.632 nan 8.300 nan 0.000 0.520 143 Y N -3.923 116.493 120.300 0.194 0.000 2.620 143 Y HA 0.590 5.138 4.550 -0.004 0.000 0.331 143 Y C -0.711 175.249 175.900 0.099 0.000 1.173 143 Y CA -1.833 56.337 58.100 0.116 0.000 1.076 143 Y CB 0.875 39.399 38.460 0.106 0.000 1.336 143 Y HN -0.350 nan 8.280 nan 0.000 0.459 144 S N 1.050 116.902 115.700 0.252 0.000 2.549 144 S HA 0.424 4.890 4.470 -0.006 0.000 0.280 144 S C -1.227 173.470 174.600 0.162 0.000 1.109 144 S CA -0.631 57.666 58.200 0.161 0.000 0.905 144 S CB 0.697 63.959 63.200 0.104 0.000 1.081 144 S HN 0.870 nan 8.310 nan 0.000 0.477 145 D N 2.112 122.596 120.400 0.141 0.000 2.704 145 D HA -0.161 4.476 4.640 -0.006 0.000 0.232 145 D C -0.441 175.925 176.300 0.111 0.000 1.183 145 D CA 0.725 54.795 54.000 0.117 0.000 0.647 145 D CB -0.753 40.102 40.800 0.092 0.000 1.013 145 D HN 0.515 nan 8.370 nan 0.000 0.415 146 R N 1.281 121.857 120.500 0.126 0.000 2.429 146 R HA 0.135 4.472 4.340 -0.006 0.000 0.302 146 R C 0.572 176.931 176.300 0.098 0.000 1.268 146 R CA -0.122 56.033 56.100 0.092 0.000 1.090 146 R CB 0.317 30.654 30.300 0.061 0.000 1.102 146 R HN 0.285 nan 8.270 nan 0.000 0.522 147 Q N 1.951 121.805 119.800 0.089 0.000 2.289 147 Q HA -0.022 4.314 4.340 -0.006 0.000 0.273 147 Q C -0.289 175.786 176.000 0.127 0.000 1.029 147 Q CA 0.296 56.155 55.803 0.094 0.000 0.896 147 Q CB 0.547 29.321 28.738 0.059 0.000 1.182 147 Q HN 0.368 nan 8.270 nan 0.000 0.385 148 H N 2.735 121.818 119.070 0.021 0.000 2.552 148 H HA 0.364 4.917 4.556 -0.006 0.000 0.311 148 H C -1.331 174.004 175.328 0.012 0.000 1.071 148 H CA -0.811 55.245 56.048 0.013 0.000 1.307 148 H CB 0.331 30.101 29.762 0.013 0.000 1.416 148 H HN 0.457 nan 8.280 nan 0.000 0.464 149 I N 8.730 129.141 120.570 -0.265 0.000 2.328 149 I HA 0.264 4.431 4.170 -0.006 0.000 0.287 149 I C -1.779 174.062 176.117 -0.461 0.000 1.012 149 I CA -1.648 59.472 61.300 -0.299 0.000 1.195 149 I CB 1.106 39.037 38.000 -0.115 0.000 1.350 149 I HN 0.654 nan 8.210 nan 0.000 0.464 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.865 63.100 -0.391 0.000 0.800 150 P CB 0.000 31.570 31.700 -0.217 0.000 0.726