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 1gh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 K N 3.210 123.551 120.400 -0.098 0.000 2.315 2 K HA 0.221 4.541 4.320 -0.000 0.000 0.281 2 K C -0.697 175.848 176.600 -0.092 0.000 1.086 2 K CA 0.819 57.056 56.287 -0.083 0.000 1.042 2 K CB -0.212 32.243 32.500 -0.076 0.000 0.949 2 K HN 0.806 nan 8.250 nan 0.000 0.450 3 T N 1.063 115.569 114.554 -0.081 0.000 2.889 3 T HA 0.342 4.692 4.350 -0.000 0.000 0.315 3 T C -2.329 172.323 174.700 -0.080 0.000 1.291 3 T CA -1.615 60.435 62.100 -0.082 0.000 1.028 3 T CB 1.858 70.672 68.868 -0.090 0.000 1.235 3 T HN 0.061 nan 8.240 nan 0.000 0.491 4 P HA -0.023 nan 4.420 nan 0.000 0.215 4 P C 1.800 179.035 177.300 -0.107 0.000 1.157 4 P CA 0.952 63.994 63.100 -0.097 0.000 0.874 4 P CB -0.005 31.623 31.700 -0.120 0.000 0.790 5 L N -1.395 119.751 121.223 -0.129 0.000 2.027 5 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 5 L C 2.403 179.228 176.870 -0.075 0.000 1.074 5 L CA 2.002 56.775 54.840 -0.112 0.000 0.745 5 L CB -1.686 40.303 42.059 -0.117 0.000 0.898 5 L HN 0.042 nan 8.230 nan 0.000 0.433 6 T N -0.945 113.567 114.554 -0.070 0.000 2.708 6 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 6 T C 1.778 176.445 174.700 -0.054 0.000 1.037 6 T CA 1.554 63.620 62.100 -0.058 0.000 1.146 6 T CB -0.121 68.711 68.868 -0.061 0.000 0.865 6 T HN 0.224 nan 8.240 nan 0.000 0.435 7 E N 1.016 121.182 120.200 -0.056 0.000 2.058 7 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 7 E C 2.277 178.850 176.600 -0.044 0.000 0.997 7 E CA 1.280 57.651 56.400 -0.048 0.000 0.801 7 E CB -0.434 29.237 29.700 -0.048 0.000 0.746 7 E HN 0.452 nan 8.360 nan 0.000 0.450 8 A N -0.134 122.656 122.820 -0.049 0.000 1.883 8 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 8 A C 2.483 180.044 177.584 -0.040 0.000 1.186 8 A CA 1.708 53.719 52.037 -0.044 0.000 0.624 8 A CB -0.827 18.141 19.000 -0.053 0.000 0.822 8 A HN 0.207 nan 8.150 nan 0.000 0.444 9 V N -0.352 119.536 119.914 -0.043 0.000 2.407 9 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 9 V C 2.796 178.863 176.094 -0.044 0.000 1.055 9 V CA 2.269 64.544 62.300 -0.043 0.000 1.049 9 V CB -0.667 31.131 31.823 -0.042 0.000 0.662 9 V HN 0.560 nan 8.190 nan 0.000 0.455 10 S N -0.316 115.359 115.700 -0.042 0.000 2.368 10 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 10 S C 1.998 176.577 174.600 -0.035 0.000 1.030 10 S CA 1.469 59.645 58.200 -0.039 0.000 0.999 10 S CB -0.114 63.064 63.200 -0.038 0.000 0.844 10 S HN 0.393 nan 8.310 nan 0.000 0.459 11 V N 1.917 121.812 119.914 -0.032 0.000 2.295 11 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 11 V C 2.623 178.701 176.094 -0.026 0.000 1.049 11 V CA 1.702 63.987 62.300 -0.025 0.000 1.024 11 V CB -1.206 30.604 31.823 -0.021 0.000 0.648 11 V HN 0.530 nan 8.190 nan 0.000 0.447 12 A N 0.004 122.806 122.820 -0.030 0.000 1.883 12 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 12 A C 2.100 179.655 177.584 -0.049 0.000 1.186 12 A CA 2.203 54.221 52.037 -0.032 0.000 0.624 12 A CB -0.746 18.234 19.000 -0.034 0.000 0.822 12 A HN 0.556 nan 8.150 nan 0.000 0.444 13 D N -0.042 120.323 120.400 -0.057 0.000 2.117 13 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 13 D C 2.374 178.644 176.300 -0.051 0.000 0.987 13 D CA 2.007 55.967 54.000 -0.067 0.000 0.829 13 D CB -0.172 40.590 40.800 -0.062 0.000 0.961 13 D HN 0.479 nan 8.370 nan 0.000 0.460 14 S N -0.615 115.062 115.700 -0.038 0.000 2.399 14 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 14 S C 1.764 176.349 174.600 -0.025 0.000 1.022 14 S CA 1.014 59.196 58.200 -0.029 0.000 0.983 14 S CB -0.414 62.771 63.200 -0.024 0.000 0.803 14 S HN 0.373 nan 8.310 nan 0.000 0.480 15 Q N 0.375 120.160 119.800 -0.024 0.000 2.360 15 Q HA 0.330 4.670 4.340 -0.000 0.000 0.202 15 Q C 1.172 177.161 176.000 -0.019 0.000 0.915 15 Q CA 0.185 55.978 55.803 -0.016 0.000 0.943 15 Q CB 0.080 28.813 28.738 -0.008 0.000 1.064 15 Q HN 0.754 nan 8.270 nan 0.000 0.511 16 G N 2.467 111.245 108.800 -0.037 0.000 2.249 16 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.273 16 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.273 16 G C -0.165 174.706 174.900 -0.048 0.000 1.036 16 G CA 0.629 45.699 45.100 -0.051 0.000 0.824 16 G HN 0.381 nan 8.290 nan 0.000 0.504 17 R N -1.672 118.802 120.500 -0.044 0.000 2.892 17 R HA 0.803 5.143 4.340 -0.000 0.000 0.265 17 R C -0.252 176.027 176.300 -0.034 0.000 1.025 17 R CA -1.226 54.879 56.100 0.008 0.000 0.982 17 R CB 1.088 31.423 30.300 0.059 0.000 1.185 17 R HN -0.017 nan 8.270 nan 0.000 0.484 18 F N 0.765 120.710 119.950 -0.009 0.000 2.440 18 F HA 0.208 4.735 4.527 -0.000 0.000 0.323 18 F C 0.905 176.697 175.800 -0.014 0.000 1.192 18 F CA -0.326 57.667 58.000 -0.011 0.000 1.252 18 F CB 0.471 39.465 39.000 -0.009 0.000 1.214 18 F HN 0.183 nan 8.300 nan 0.000 0.578 19 L N 1.712 123.038 121.223 0.171 0.000 2.456 19 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 19 L C 0.433 177.357 176.870 0.089 0.000 1.189 19 L CA -0.113 54.777 54.840 0.084 0.000 0.846 19 L CB 0.417 42.505 42.059 0.050 0.000 1.111 19 L HN 0.764 nan 8.230 nan 0.000 0.475 20 S N -0.287 115.442 115.700 0.048 0.000 2.786 20 S HA 0.297 4.767 4.470 -0.000 0.000 0.302 20 S C 0.985 175.593 174.600 0.014 0.000 1.080 20 S CA -0.045 58.176 58.200 0.036 0.000 0.925 20 S CB 1.188 64.409 63.200 0.035 0.000 1.325 20 S HN 0.636 nan 8.310 nan 0.000 0.576 21 S N 0.050 115.760 115.700 0.016 0.000 2.423 21 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 21 S C 1.667 176.274 174.600 0.011 0.000 1.014 21 S CA 1.593 59.803 58.200 0.016 0.000 0.965 21 S CB -1.529 61.692 63.200 0.035 0.000 0.785 21 S HN 0.710 nan 8.310 nan 0.000 0.495 22 T N 2.492 117.054 114.554 0.013 0.000 2.652 22 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 22 T C 1.676 176.371 174.700 -0.007 0.000 1.039 22 T CA 2.061 64.167 62.100 0.011 0.000 1.153 22 T CB -0.523 68.352 68.868 0.010 0.000 0.863 22 T HN 0.571 nan 8.240 nan 0.000 0.428 23 E N 0.563 120.752 120.200 -0.018 0.000 2.204 23 E HA -0.004 4.345 4.350 -0.000 0.000 0.194 23 E C 2.119 178.671 176.600 -0.081 0.000 0.989 23 E CA 0.462 56.839 56.400 -0.039 0.000 0.824 23 E CB -0.226 29.456 29.700 -0.029 0.000 0.756 23 E HN 0.365 nan 8.360 nan 0.000 0.477 24 I N 0.904 121.412 120.570 -0.104 0.000 2.226 24 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 24 I C 2.045 177.964 176.117 -0.331 0.000 1.100 24 I CA 1.451 62.605 61.300 -0.243 0.000 1.374 24 I CB -1.022 36.837 38.000 -0.234 0.000 1.057 24 I HN 0.228 nan 8.210 nan 0.000 0.413 25 Q N 0.085 119.829 119.800 -0.094 0.000 2.124 25 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 25 Q C 2.455 178.488 176.000 0.054 0.000 0.977 25 Q CA 1.236 57.091 55.803 0.086 0.000 0.850 25 Q CB -0.115 28.697 28.738 0.123 0.000 0.901 25 Q HN 0.319 nan 8.270 nan 0.000 0.429 26 V N 1.016 120.919 119.914 -0.018 0.000 2.287 26 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 26 V C 2.278 178.326 176.094 -0.077 0.000 1.053 26 V CA 1.944 64.223 62.300 -0.035 0.000 1.027 26 V CB -1.000 30.789 31.823 -0.056 0.000 0.646 26 V HN 0.435 nan 8.190 nan 0.000 0.447 27 A N -0.581 122.161 122.820 -0.131 0.000 1.908 27 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 27 A C 2.046 179.610 177.584 -0.034 0.000 1.181 27 A CA 1.871 53.791 52.037 -0.197 0.000 0.627 27 A CB -0.698 18.235 19.000 -0.113 0.000 0.818 27 A HN 0.449 nan 8.150 nan 0.000 0.445 28 F N 0.413 120.416 119.950 0.088 0.000 2.134 28 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 28 F C 2.645 178.484 175.800 0.065 0.000 1.097 28 F CA 0.683 58.763 58.000 0.132 0.000 1.264 28 F CB -1.249 37.803 39.000 0.088 0.000 1.001 28 F HN 0.265 nan 8.300 nan 0.000 0.479 29 G N -0.808 108.112 108.800 0.199 0.000 2.418 29 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 29 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 29 G C 1.789 176.701 174.900 0.021 0.000 1.158 29 G CA 0.948 46.102 45.100 0.090 0.000 0.771 29 G HN 0.215 nan 8.290 nan 0.000 0.545 30 R N 0.140 120.585 120.500 -0.092 0.000 2.066 30 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 30 R C 2.133 178.329 176.300 -0.173 0.000 1.131 30 R CA 1.248 57.221 56.100 -0.212 0.000 0.955 30 R CB -0.941 29.096 30.300 -0.438 0.000 0.851 30 R HN 0.311 nan 8.270 nan 0.000 0.432 31 F N 0.533 120.531 119.950 0.080 0.000 2.293 31 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 31 F C 2.364 178.209 175.800 0.074 0.000 1.086 31 F CA 1.394 59.442 58.000 0.081 0.000 1.375 31 F CB -0.523 38.544 39.000 0.111 0.000 1.045 31 F HN 0.117 nan 8.300 nan 0.000 0.516 32 R N 0.430 121.065 120.500 0.226 0.000 2.090 32 R HA -0.163 4.177 4.340 -0.000 0.000 0.228 32 R C 2.052 178.407 176.300 0.092 0.000 1.110 32 R CA 1.413 57.596 56.100 0.138 0.000 0.973 32 R CB -0.371 29.990 30.300 0.101 0.000 0.869 32 R HN 0.196 nan 8.270 nan 0.000 0.440 33 Q N -0.144 119.700 119.800 0.073 0.000 2.269 33 Q HA 0.192 4.532 4.340 -0.000 0.000 0.201 33 Q C 1.788 177.824 176.000 0.061 0.000 0.946 33 Q CA 1.245 57.078 55.803 0.050 0.000 0.877 33 Q CB -0.004 28.751 28.738 0.029 0.000 0.963 33 Q HN 0.433 nan 8.270 nan 0.000 0.472 34 A N 1.033 123.901 122.820 0.081 0.000 1.917 34 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 34 A C 1.869 179.505 177.584 0.086 0.000 1.182 34 A CA 1.875 53.968 52.037 0.093 0.000 0.633 34 A CB -0.486 18.608 19.000 0.156 0.000 0.819 34 A HN 0.414 nan 8.150 nan 0.000 0.448 35 K N -0.465 119.987 120.400 0.086 0.000 2.020 35 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 35 K C 2.354 178.984 176.600 0.050 0.000 1.050 35 K CA 1.529 57.855 56.287 0.065 0.000 0.929 35 K CB -0.429 32.105 32.500 0.057 0.000 0.714 35 K HN 0.469 nan 8.250 nan 0.000 0.443 36 A N 1.155 124.002 122.820 0.044 0.000 1.898 36 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 36 A C 2.482 180.089 177.584 0.038 0.000 1.181 36 A CA 1.818 53.875 52.037 0.033 0.000 0.620 36 A CB -1.177 17.838 19.000 0.025 0.000 0.819 36 A HN 0.451 nan 8.150 nan 0.000 0.442 37 G N -0.168 108.664 108.800 0.053 0.000 2.442 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 37 G C 1.541 176.476 174.900 0.059 0.000 1.141 37 G CA 1.064 46.205 45.100 0.068 0.000 0.763 37 G HN 0.428 nan 8.290 nan 0.000 0.554 38 L N -0.098 121.158 121.223 0.055 0.000 2.093 38 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 38 L C 2.895 179.790 176.870 0.042 0.000 1.085 38 L CA 0.744 55.615 54.840 0.052 0.000 0.755 38 L CB -0.208 41.884 42.059 0.055 0.000 0.904 38 L HN 0.110 nan 8.230 nan 0.000 0.435 39 E N 0.215 120.437 120.200 0.036 0.000 2.107 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 39 E C 2.279 178.891 176.600 0.021 0.000 0.982 39 E CA 1.240 57.657 56.400 0.028 0.000 0.809 39 E CB -0.190 29.525 29.700 0.024 0.000 0.756 39 E HN 0.396 nan 8.360 nan 0.000 0.459 40 A N 1.322 124.152 122.820 0.017 0.000 1.902 40 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 40 A C 2.396 179.985 177.584 0.009 0.000 1.181 40 A CA 2.053 54.089 52.037 -0.001 0.000 0.623 40 A CB -0.587 18.406 19.000 -0.011 0.000 0.818 40 A HN 0.257 nan 8.150 nan 0.000 0.443 41 A N -0.294 122.542 122.820 0.028 0.000 1.902 41 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 41 A C 2.097 179.700 177.584 0.031 0.000 1.181 41 A CA 2.170 54.228 52.037 0.034 0.000 0.623 41 A CB -0.448 18.582 19.000 0.049 0.000 0.818 41 A HN 0.509 nan 8.150 nan 0.000 0.443 42 K N -0.282 120.137 120.400 0.032 0.000 2.032 42 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 42 K C 2.164 178.781 176.600 0.027 0.000 1.048 42 K CA 1.451 57.756 56.287 0.031 0.000 0.927 42 K CB -0.388 32.130 32.500 0.030 0.000 0.712 42 K HN 0.386 nan 8.250 nan 0.000 0.441 43 A N 0.787 123.621 122.820 0.024 0.000 1.858 43 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 43 A C 2.147 179.749 177.584 0.030 0.000 1.190 43 A CA 1.624 53.676 52.037 0.025 0.000 0.617 43 A CB -0.840 18.171 19.000 0.019 0.000 0.827 43 A HN 0.313 nan 8.150 nan 0.000 0.443 44 L N -0.590 120.649 121.223 0.026 0.000 2.079 44 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 44 L C 2.759 179.651 176.870 0.037 0.000 1.081 44 L CA 1.729 56.591 54.840 0.037 0.000 0.752 44 L CB -0.863 41.214 42.059 0.030 0.000 0.896 44 L HN 0.383 nan 8.230 nan 0.000 0.433 45 T N -1.006 113.566 114.554 0.029 0.000 2.746 45 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 45 T C 2.093 176.812 174.700 0.031 0.000 1.039 45 T CA 1.653 63.770 62.100 0.028 0.000 1.142 45 T CB -0.193 68.692 68.868 0.029 0.000 0.866 45 T HN 0.544 nan 8.240 nan 0.000 0.444 46 S N 0.850 116.569 115.700 0.032 0.000 2.428 46 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 46 S C 1.677 176.298 174.600 0.035 0.000 1.014 46 S CA 0.781 58.999 58.200 0.031 0.000 0.957 46 S CB -0.192 63.025 63.200 0.029 0.000 0.784 46 S HN 0.429 nan 8.310 nan 0.000 0.499 47 K N 0.370 120.795 120.400 0.041 0.000 2.440 47 K HA 0.498 4.818 4.320 -0.000 0.000 0.206 47 K C 1.678 178.311 176.600 0.057 0.000 1.025 47 K CA 0.378 56.694 56.287 0.048 0.000 1.135 47 K CB -0.176 32.356 32.500 0.055 0.000 0.856 47 K HN 0.378 nan 8.250 nan 0.000 0.502 48 A N 1.518 124.368 122.820 0.050 0.000 1.859 48 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 48 A C 1.489 179.105 177.584 0.053 0.000 1.198 48 A CA 2.080 54.149 52.037 0.053 0.000 0.629 48 A CB -0.555 18.470 19.000 0.041 0.000 0.830 48 A HN 0.390 nan 8.150 nan 0.000 0.446 49 D N 0.128 120.553 120.400 0.042 0.000 2.133 49 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 49 D C 2.447 178.771 176.300 0.040 0.000 1.001 49 D CA 2.019 56.040 54.000 0.034 0.000 0.844 49 D CB -0.460 40.357 40.800 0.027 0.000 0.944 49 D HN 0.549 nan 8.370 nan 0.000 0.447 50 S N 0.004 115.734 115.700 0.050 0.000 2.402 50 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 50 S C 1.922 176.583 174.600 0.101 0.000 1.021 50 S CA 0.275 58.512 58.200 0.063 0.000 0.974 50 S CB -0.191 63.047 63.200 0.064 0.000 0.800 50 S HN 0.073 nan 8.310 nan 0.000 0.484 51 L N 1.765 123.057 121.223 0.115 0.000 2.027 51 L HA 0.158 4.498 4.340 -0.000 0.000 0.206 51 L C 2.244 179.201 176.870 0.145 0.000 1.074 51 L CA 1.191 56.138 54.840 0.178 0.000 0.745 51 L CB -1.039 41.105 42.059 0.142 0.000 0.898 51 L HN 0.312 nan 8.230 nan 0.000 0.433 52 I N -0.994 119.620 120.570 0.074 0.000 2.142 52 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 52 I C 2.591 178.684 176.117 -0.039 0.000 1.078 52 I CA 1.554 62.870 61.300 0.026 0.000 1.343 52 I CB -0.490 37.522 38.000 0.020 0.000 1.046 52 I HN 0.350 nan 8.210 nan 0.000 0.405 53 S N 0.842 116.524 115.700 -0.030 0.000 2.402 53 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 53 S C 2.076 176.592 174.600 -0.141 0.000 1.021 53 S CA 1.098 59.260 58.200 -0.063 0.000 0.974 53 S CB -0.892 62.294 63.200 -0.023 0.000 0.800 53 S HN 0.482 nan 8.310 nan 0.000 0.484 54 G N 0.868 109.582 108.800 -0.143 0.000 2.430 54 G HA2 0.249 4.209 3.960 -0.000 0.000 0.216 54 G HA3 0.249 4.209 3.960 -0.000 0.000 0.216 54 G C 1.638 175.941 174.900 -0.994 0.000 1.146 54 G CA 0.514 45.396 45.100 -0.363 0.000 0.793 54 G HN 0.753 nan 8.290 nan 0.000 0.537 55 A N 1.130 123.521 122.820 -0.716 0.000 1.969 55 A HA 0.370 4.690 4.320 -0.000 0.000 0.218 55 A C 2.749 180.023 177.584 -0.517 0.000 1.169 55 A CA 1.949 53.609 52.037 -0.629 0.000 0.635 55 A CB -0.603 18.344 19.000 -0.089 0.000 0.810 55 A HN 0.619 nan 8.150 nan 0.000 0.445 56 A N -0.794 121.753 122.820 -0.455 0.000 1.858 56 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 56 A C 2.152 179.227 177.584 -0.850 0.000 1.190 56 A CA 2.055 53.718 52.037 -0.622 0.000 0.617 56 A CB -0.595 18.170 19.000 -0.392 0.000 0.827 56 A HN 0.488 nan 8.150 nan 0.000 0.443 57 Q N -0.214 119.305 119.800 -0.469 0.000 2.170 57 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 57 Q C 1.988 177.809 176.000 -0.299 0.000 0.976 57 Q CA 1.920 57.575 55.803 -0.247 0.000 0.858 57 Q CB -0.595 28.057 28.738 -0.143 0.000 0.907 57 Q HN 0.589 nan 8.270 nan 0.000 0.433 58 A N -0.839 121.722 122.820 -0.432 0.000 1.902 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 2.224 179.656 177.584 -0.253 0.000 1.181 58 A CA 1.637 53.477 52.037 -0.327 0.000 0.623 58 A CB -0.781 17.974 19.000 -0.407 0.000 0.818 58 A HN 0.262 nan 8.150 nan 0.000 0.443 59 V N -1.131 118.581 119.914 -0.337 0.000 2.261 59 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 59 V C 2.400 178.412 176.094 -0.136 0.000 1.047 59 V CA 1.889 64.065 62.300 -0.206 0.000 1.015 59 V CB -1.205 30.392 31.823 -0.376 0.000 0.642 59 V HN 0.635 nan 8.190 nan 0.000 0.446 60 Y N 1.100 121.299 120.300 -0.169 0.000 2.315 60 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 60 Y C 2.455 178.253 175.900 -0.170 0.000 1.154 60 Y CA 0.972 58.955 58.100 -0.194 0.000 1.229 60 Y CB -1.031 37.318 38.460 -0.184 0.000 0.980 60 Y HN 0.363 nan 8.280 nan 0.000 0.540 61 N N -0.227 118.451 118.700 -0.038 0.000 2.290 61 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 61 N C 1.790 177.206 175.510 -0.157 0.000 1.016 61 N CA 0.916 53.917 53.050 -0.081 0.000 0.871 61 N CB -0.243 38.193 38.487 -0.086 0.000 0.987 61 N HN 0.322 nan 8.380 nan 0.000 0.431 62 K N -0.458 119.771 120.400 -0.285 0.000 2.305 62 K HA 0.078 4.398 4.320 -0.000 0.000 0.199 62 K C -0.551 175.632 176.600 -0.694 0.000 1.047 62 K CA 0.563 56.529 56.287 -0.535 0.000 0.976 62 K CB 0.211 32.242 32.500 -0.783 0.000 0.765 62 K HN -0.001 nan 8.250 nan 0.000 0.474 63 F N 0.366 120.248 119.950 -0.114 0.000 2.622 63 F HA 0.314 4.841 4.527 -0.000 0.000 0.338 63 F C -2.117 173.445 175.800 -0.395 0.000 1.334 63 F CA -2.459 55.389 58.000 -0.254 0.000 1.179 63 F CB 1.515 40.242 39.000 -0.455 0.000 1.471 63 F HN -0.090 nan 8.300 nan 0.000 0.576 64 P HA -0.226 nan 4.420 nan 0.000 0.219 64 P C 1.623 178.851 177.300 -0.119 0.000 1.146 64 P CA 1.468 64.521 63.100 -0.078 0.000 0.808 64 P CB -0.251 31.440 31.700 -0.015 0.000 0.779 65 Y N 0.019 120.299 120.300 -0.033 0.000 2.315 65 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 65 Y C 1.965 177.705 175.900 -0.267 0.000 1.154 65 Y CA 1.489 59.513 58.100 -0.126 0.000 1.229 65 Y CB -2.575 35.836 38.460 -0.082 0.000 0.980 65 Y HN -0.027 nan 8.280 nan 0.000 0.540 66 T N -2.660 111.479 114.554 -0.693 0.000 3.025 66 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 66 T C 1.325 175.813 174.700 -0.354 0.000 1.126 66 T CA 1.383 63.139 62.100 -0.574 0.000 1.105 66 T CB -0.911 67.493 68.868 -0.773 0.000 0.884 66 T HN 0.656 nan 8.240 nan 0.000 0.522 67 T N -1.180 113.182 114.554 -0.320 0.000 3.010 67 T HA 0.185 4.535 4.350 -0.000 0.000 0.257 67 T C 1.611 176.188 174.700 -0.205 0.000 1.020 67 T CA -0.048 61.870 62.100 -0.302 0.000 0.938 67 T CB 0.037 68.671 68.868 -0.391 0.000 1.049 67 T HN 0.653 nan 8.240 nan 0.000 0.522 68 Q N -0.091 119.605 119.800 -0.173 0.000 2.245 68 Q HA 0.433 4.773 4.340 -0.000 0.000 0.236 68 Q C 0.554 176.485 176.000 -0.116 0.000 0.842 68 Q CA -0.333 55.399 55.803 -0.119 0.000 0.945 68 Q CB 0.182 28.869 28.738 -0.084 0.000 1.122 68 Q HN 0.360 nan 8.270 nan 0.000 0.506 69 M N 2.460 121.941 119.600 -0.199 0.000 2.216 69 M HA 0.224 4.704 4.480 -0.000 0.000 0.356 69 M C -0.393 175.858 176.300 -0.083 0.000 1.205 69 M CA 0.051 55.208 55.300 -0.237 0.000 1.122 69 M CB 1.522 33.758 32.600 -0.608 0.000 1.571 69 M HN 0.166 nan 8.290 nan 0.000 0.464 70 Q N 1.372 121.196 119.800 0.041 0.000 2.299 70 Q HA 0.632 4.972 4.340 -0.000 0.000 0.246 70 Q C 0.063 176.242 176.000 0.298 0.000 0.935 70 Q CA -0.291 55.591 55.803 0.132 0.000 0.887 70 Q CB 1.443 30.229 28.738 0.080 0.000 1.223 70 Q HN 0.938 nan 8.270 nan 0.000 0.439 71 G N 1.664 110.622 108.800 0.263 0.000 2.307 71 G HA2 0.002 3.962 3.960 -0.000 0.000 0.348 71 G HA3 0.002 3.962 3.960 -0.000 0.000 0.348 71 G C -2.698 172.279 174.900 0.129 0.000 1.603 71 G CA -0.970 44.263 45.100 0.221 0.000 0.961 71 G HN 0.375 nan 8.290 nan 0.000 0.686 72 P HA -0.046 nan 4.420 nan 0.000 0.221 72 P C 1.466 178.781 177.300 0.026 0.000 1.150 72 P CA 1.297 64.430 63.100 0.055 0.000 0.800 72 P CB 0.025 31.768 31.700 0.072 0.000 0.787 73 N N -1.456 117.200 118.700 -0.072 0.000 2.521 73 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 73 N C 0.171 175.588 175.510 -0.155 0.000 1.146 73 N CA 0.479 53.470 53.050 -0.098 0.000 0.893 73 N CB -0.807 37.581 38.487 -0.165 0.000 0.975 73 N HN 0.164 nan 8.380 nan 0.000 0.451 74 Y N -0.035 120.328 120.300 0.106 0.000 2.545 74 Y HA 0.631 5.181 4.550 -0.000 0.000 0.324 74 Y C 0.844 176.701 175.900 -0.071 0.000 1.220 74 Y CA -1.591 56.500 58.100 -0.014 0.000 1.290 74 Y CB 1.025 39.485 38.460 0.000 0.000 1.355 74 Y HN 0.026 nan 8.280 nan 0.000 0.516 75 A N -0.012 122.831 122.820 0.038 0.000 2.708 75 A HA 0.555 4.875 4.320 -0.000 0.000 0.293 75 A C 1.375 178.864 177.584 -0.158 0.000 1.303 75 A CA 0.331 52.317 52.037 -0.085 0.000 0.949 75 A CB -1.061 17.854 19.000 -0.142 0.000 1.121 75 A HN 0.770 nan 8.150 nan 0.000 0.542 76 A N 0.377 123.155 122.820 -0.070 0.000 2.015 76 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 76 A C 1.063 178.593 177.584 -0.090 0.000 1.163 76 A CA 1.328 53.306 52.037 -0.097 0.000 0.646 76 A CB -0.224 18.751 19.000 -0.042 0.000 0.806 76 A HN 0.633 nan 8.150 nan 0.000 0.448 77 D N -2.858 117.508 120.400 -0.058 0.000 2.592 77 D HA 0.329 4.969 4.640 -0.000 0.000 0.259 77 D C 0.743 177.007 176.300 -0.060 0.000 1.144 77 D CA -0.557 53.412 54.000 -0.050 0.000 1.080 77 D CB 0.200 40.988 40.800 -0.020 0.000 1.225 77 D HN -0.093 nan 8.370 nan 0.000 0.619 78 Q N -0.288 119.485 119.800 -0.045 0.000 2.079 78 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 78 Q C 2.051 178.034 176.000 -0.028 0.000 0.974 78 Q CA 1.694 57.472 55.803 -0.041 0.000 0.840 78 Q CB -0.247 28.473 28.738 -0.030 0.000 0.898 78 Q HN 0.563 nan 8.270 nan 0.000 0.430 79 R N -0.831 119.659 120.500 -0.018 0.000 2.091 79 R HA -0.124 4.215 4.340 -0.000 0.000 0.238 79 R C 1.956 178.252 176.300 -0.007 0.000 1.136 79 R CA 1.643 57.738 56.100 -0.008 0.000 0.959 79 R CB -0.685 29.615 30.300 0.001 0.000 0.856 79 R HN 0.414 nan 8.270 nan 0.000 0.437 80 G N 0.958 109.754 108.800 -0.008 0.000 2.403 80 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 80 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 80 G C 1.287 176.187 174.900 -0.000 0.000 1.154 80 G CA 0.216 45.316 45.100 0.000 0.000 0.784 80 G HN 0.240 nan 8.290 nan 0.000 0.538 81 K N 0.658 121.045 120.400 -0.022 0.000 2.097 81 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 81 K C 1.940 178.558 176.600 0.030 0.000 1.050 81 K CA 1.132 57.431 56.287 0.018 0.000 0.938 81 K CB -0.182 32.294 32.500 -0.040 0.000 0.718 81 K HN 0.155 nan 8.250 nan 0.000 0.442 82 D N 1.132 121.531 120.400 -0.001 0.000 2.097 82 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 82 D C 1.867 178.151 176.300 -0.027 0.000 0.989 82 D CA 1.070 55.062 54.000 -0.013 0.000 0.827 82 D CB 0.048 40.838 40.800 -0.016 0.000 0.966 82 D HN 0.107 nan 8.370 nan 0.000 0.456 83 K N 0.234 120.622 120.400 -0.020 0.000 2.097 83 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 83 K C 2.325 178.914 176.600 -0.019 0.000 1.049 83 K CA 0.474 56.742 56.287 -0.031 0.000 0.933 83 K CB -0.600 31.892 32.500 -0.012 0.000 0.717 83 K HN 0.209 nan 8.250 nan 0.000 0.442 84 C N 1.074 120.381 119.300 0.012 0.000 2.432 84 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 84 C C 2.911 177.887 174.990 -0.023 0.000 1.249 84 C CA 1.207 60.233 59.018 0.013 0.000 1.725 84 C CB -0.873 26.881 27.740 0.024 0.000 2.028 84 C HN 0.532 nan 8.230 nan 0.000 0.477 85 A N 0.407 123.210 122.820 -0.028 0.000 1.933 85 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 85 A C 2.407 179.942 177.584 -0.082 0.000 1.175 85 A CA 1.771 53.779 52.037 -0.048 0.000 0.628 85 A CB -0.796 18.187 19.000 -0.028 0.000 0.814 85 A HN 0.753 nan 8.150 nan 0.000 0.444 86 R N -0.258 120.160 120.500 -0.137 0.000 2.073 86 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 86 R C 1.437 177.436 176.300 -0.502 0.000 1.134 86 R CA 1.995 57.906 56.100 -0.315 0.000 0.952 86 R CB -0.483 29.619 30.300 -0.330 0.000 0.850 86 R HN 0.415 nan 8.270 nan 0.000 0.433 87 D N 0.583 120.827 120.400 -0.261 0.000 2.123 87 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 87 D C 1.915 178.370 176.300 0.260 0.000 0.992 87 D CA 1.429 55.429 54.000 -0.001 0.000 0.833 87 D CB -0.182 40.822 40.800 0.340 0.000 0.954 87 D HN 0.346 nan 8.370 nan 0.000 0.455 88 I N 0.355 121.035 120.570 0.183 0.000 2.394 88 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 88 I C 2.409 178.647 176.117 0.201 0.000 1.136 88 I CA 1.127 62.553 61.300 0.211 0.000 1.425 88 I CB -0.382 37.645 38.000 0.046 0.000 1.079 88 I HN 0.019 nan 8.210 nan 0.000 0.425 89 G N -0.091 108.759 108.800 0.084 0.000 2.443 89 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 89 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 89 G C 1.451 176.473 174.900 0.204 0.000 1.131 89 G CA 0.313 45.468 45.100 0.092 0.000 0.775 89 G HN 0.209 nan 8.290 nan 0.000 0.547 90 Y N 0.013 120.370 120.300 0.096 0.000 2.133 90 Y HA -0.010 4.540 4.550 -0.000 0.000 0.287 90 Y C 2.583 178.481 175.900 -0.004 0.000 1.134 90 Y CA 0.060 58.167 58.100 0.012 0.000 1.133 90 Y CB -1.137 37.312 38.460 -0.019 0.000 0.987 90 Y HN 0.267 nan 8.280 nan 0.000 0.502 91 Y N -0.705 119.726 120.300 0.218 0.000 2.165 91 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 91 Y C 2.507 178.463 175.900 0.093 0.000 1.155 91 Y CA 1.502 59.689 58.100 0.145 0.000 1.164 91 Y CB -0.834 37.726 38.460 0.166 0.000 0.978 91 Y HN 0.078 nan 8.280 nan 0.000 0.513 92 L N 0.330 121.700 121.223 0.245 0.000 2.056 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 92 L C 2.538 179.415 176.870 0.011 0.000 1.078 92 L CA 1.723 56.643 54.840 0.133 0.000 0.749 92 L CB -0.588 41.542 42.059 0.118 0.000 0.901 92 L HN 0.084 nan 8.230 nan 0.000 0.433 93 R N -1.280 119.192 120.500 -0.045 0.000 2.091 93 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 93 R C 2.103 178.082 176.300 -0.536 0.000 1.136 93 R CA 1.809 57.739 56.100 -0.282 0.000 0.959 93 R CB -0.143 30.003 30.300 -0.255 0.000 0.856 93 R HN 0.287 nan 8.270 nan 0.000 0.437 94 M N -0.030 119.401 119.600 -0.281 0.000 2.159 94 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 94 M C 2.246 178.493 176.300 -0.089 0.000 1.063 94 M CA 1.154 56.363 55.300 -0.151 0.000 1.110 94 M CB -0.659 31.928 32.600 -0.023 0.000 1.374 94 M HN 0.077 nan 8.290 nan 0.000 0.411 95 V N 0.649 120.540 119.914 -0.038 0.000 2.407 95 V HA -0.236 3.883 4.120 -0.000 0.000 0.248 95 V C 2.618 178.684 176.094 -0.047 0.000 1.055 95 V CA 2.192 64.494 62.300 0.004 0.000 1.049 95 V CB -1.350 30.540 31.823 0.113 0.000 0.662 95 V HN 0.627 nan 8.190 nan 0.000 0.455 96 T N -2.859 111.648 114.554 -0.077 0.000 2.951 96 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 96 T C 1.857 176.582 174.700 0.041 0.000 1.073 96 T CA 1.153 63.232 62.100 -0.035 0.000 1.134 96 T CB -0.437 68.400 68.868 -0.052 0.000 0.884 96 T HN 0.376 nan 8.240 nan 0.000 0.479 97 Y N 1.280 121.552 120.300 -0.048 0.000 2.163 97 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 97 Y C 3.188 178.996 175.900 -0.153 0.000 1.136 97 Y CA -0.765 57.300 58.100 -0.059 0.000 1.147 97 Y CB -1.366 37.088 38.460 -0.011 0.000 0.987 97 Y HN 0.335 nan 8.280 nan 0.000 0.509 98 C N -0.165 119.059 119.300 -0.127 0.000 2.413 98 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 98 C C 2.901 177.619 174.990 -0.454 0.000 1.265 98 C CA 0.760 59.467 59.018 -0.517 0.000 1.752 98 C CB -1.521 25.522 27.740 -1.162 0.000 1.998 98 C HN 0.467 nan 8.230 nan 0.000 0.489 99 L N 0.043 121.136 121.223 -0.216 0.000 2.056 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 99 L C 2.389 179.278 176.870 0.031 0.000 1.078 99 L CA 1.448 56.306 54.840 0.030 0.000 0.749 99 L CB -0.445 41.665 42.059 0.085 0.000 0.901 99 L HN 0.322 nan 8.230 nan 0.000 0.433 100 I N -0.323 120.262 120.570 0.025 0.000 2.252 100 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 100 I C 2.613 178.734 176.117 0.007 0.000 1.102 100 I CA 1.185 62.508 61.300 0.038 0.000 1.385 100 I CB -0.277 37.764 38.000 0.069 0.000 1.064 100 I HN 0.171 nan 8.210 nan 0.000 0.414 101 A N -0.019 122.783 122.820 -0.029 0.000 2.072 101 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 101 A C 1.867 179.416 177.584 -0.059 0.000 1.156 101 A CA 0.903 52.906 52.037 -0.056 0.000 0.701 101 A CB -0.565 18.382 19.000 -0.087 0.000 0.816 101 A HN 0.550 nan 8.150 nan 0.000 0.458 102 G N -2.255 106.521 108.800 -0.040 0.000 2.160 102 G HA2 0.261 4.221 3.960 -0.000 0.000 0.244 102 G HA3 0.261 4.221 3.960 -0.000 0.000 0.244 102 G C 0.545 175.458 174.900 0.023 0.000 1.022 102 G CA 0.381 45.490 45.100 0.016 0.000 0.741 102 G HN 1.869 nan 8.290 nan 0.000 0.508 103 G N -2.422 106.347 108.800 -0.053 0.000 2.523 103 G HA2 0.689 4.649 3.960 -0.000 0.000 0.291 103 G HA3 0.689 4.649 3.960 -0.000 0.000 0.291 103 G C 0.615 175.392 174.900 -0.205 0.000 1.450 103 G CA 0.804 45.873 45.100 -0.052 0.000 0.790 103 G HN 1.272 nan 8.290 nan 0.000 0.496 104 T N -1.838 112.600 114.554 -0.193 0.000 3.072 104 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 104 T C 2.419 176.998 174.700 -0.202 0.000 1.127 104 T CA 1.725 63.643 62.100 -0.303 0.000 1.107 104 T CB -0.224 68.284 68.868 -0.599 0.000 0.910 104 T HN 1.292 nan 8.240 nan 0.000 0.513 105 G N 3.113 111.807 108.800 -0.177 0.000 2.732 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 105 G C -0.499 174.245 174.900 -0.261 0.000 1.203 105 G CA 1.230 46.220 45.100 -0.182 0.000 0.780 105 G HN 0.468 nan 8.290 nan 0.000 0.621 106 P HA -0.154 nan 4.420 nan 0.000 0.215 106 P C 2.112 179.256 177.300 -0.260 0.000 1.157 106 P CA 1.567 64.475 63.100 -0.320 0.000 0.874 106 P CB -0.184 31.514 31.700 -0.002 0.000 0.790 107 M N -0.924 118.619 119.600 -0.095 0.000 2.132 107 M HA -0.159 4.320 4.480 -0.000 0.000 0.263 107 M C 1.401 177.687 176.300 -0.023 0.000 1.065 107 M CA 1.864 57.158 55.300 -0.010 0.000 1.122 107 M CB -0.480 32.162 32.600 0.070 0.000 1.365 107 M HN -0.178 nan 8.290 nan 0.000 0.411 108 D N 0.241 120.627 120.400 -0.023 0.000 2.104 108 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 108 D C 1.838 178.080 176.300 -0.097 0.000 0.994 108 D CA 1.528 55.527 54.000 -0.002 0.000 0.830 108 D CB -0.248 40.553 40.800 0.001 0.000 0.959 108 D HN 0.395 nan 8.370 nan 0.000 0.452 109 E N -0.587 119.463 120.200 -0.250 0.000 2.028 109 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 109 E C 1.875 178.365 176.600 -0.182 0.000 0.988 109 E CA 0.980 57.185 56.400 -0.325 0.000 0.799 109 E CB -0.132 29.174 29.700 -0.655 0.000 0.755 109 E HN 0.362 nan 8.360 nan 0.000 0.447 110 Y N -1.010 119.263 120.300 -0.044 0.000 2.490 110 Y HA 0.217 4.767 4.550 -0.000 0.000 0.285 110 Y C 1.843 177.678 175.900 -0.108 0.000 1.117 110 Y CA 0.236 58.292 58.100 -0.073 0.000 1.262 110 Y CB -0.060 38.362 38.460 -0.063 0.000 1.043 110 Y HN 0.061 nan 8.280 nan 0.000 0.553 111 L N -1.883 119.347 121.223 0.012 0.000 2.638 111 L HA 0.138 4.478 4.340 -0.000 0.000 0.195 111 L C 1.850 178.673 176.870 -0.078 0.000 1.065 111 L CA 0.326 55.113 54.840 -0.087 0.000 0.859 111 L CB -0.098 41.844 42.059 -0.195 0.000 1.269 111 L HN -0.160 nan 8.230 nan 0.000 0.484 112 I N 1.613 122.157 120.570 -0.044 0.000 2.179 112 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 112 I C 1.426 177.529 176.117 -0.024 0.000 1.088 112 I CA 0.994 62.278 61.300 -0.026 0.000 1.357 112 I CB -1.421 36.582 38.000 0.006 0.000 1.051 112 I HN 0.265 nan 8.210 nan 0.000 0.409 113 A N 0.903 123.712 122.820 -0.018 0.000 2.476 113 A HA 0.401 4.721 4.320 -0.000 0.000 0.275 113 A C 1.366 178.945 177.584 -0.009 0.000 1.133 113 A CA 0.775 52.803 52.037 -0.013 0.000 0.797 113 A CB -0.547 18.445 19.000 -0.014 0.000 1.081 113 A HN 0.780 nan 8.150 nan 0.000 0.510 114 G N 2.144 110.940 108.800 -0.007 0.000 2.213 114 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 114 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 114 G C 0.909 175.810 174.900 0.002 0.000 0.992 114 G CA 0.474 45.575 45.100 0.001 0.000 0.632 114 G HN 1.009 nan 8.290 nan 0.000 0.511 115 I N 2.021 122.584 120.570 -0.012 0.000 2.248 115 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 115 I C 2.164 178.276 176.117 -0.009 0.000 1.107 115 I CA 2.569 63.858 61.300 -0.018 0.000 1.373 115 I CB -0.145 37.835 38.000 -0.034 0.000 1.055 115 I HN 0.277 nan 8.210 nan 0.000 0.418 116 D N 0.219 120.613 120.400 -0.011 0.000 2.117 116 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 116 D C 2.133 178.432 176.300 -0.003 0.000 0.987 116 D CA 1.332 55.325 54.000 -0.012 0.000 0.829 116 D CB -0.249 40.542 40.800 -0.016 0.000 0.961 116 D HN 0.415 nan 8.370 nan 0.000 0.460 117 E N 0.172 120.375 120.200 0.005 0.000 2.106 117 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 117 E C 2.272 178.896 176.600 0.040 0.000 0.984 117 E CA 0.362 56.768 56.400 0.009 0.000 0.806 117 E CB -0.057 29.649 29.700 0.010 0.000 0.750 117 E HN 0.303 nan 8.360 nan 0.000 0.458 118 I N 0.982 121.602 120.570 0.084 0.000 2.163 118 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 118 I C 1.827 178.071 176.117 0.211 0.000 1.081 118 I CA 0.808 62.229 61.300 0.202 0.000 1.353 118 I CB -0.247 37.848 38.000 0.159 0.000 1.054 118 I HN 0.130 nan 8.210 nan 0.000 0.407 119 N N 0.718 119.474 118.700 0.092 0.000 2.104 119 N HA -0.217 4.522 4.740 -0.000 0.000 0.190 119 N C 1.867 177.396 175.510 0.031 0.000 1.024 119 N CA 1.215 54.299 53.050 0.056 0.000 0.853 119 N CB -0.440 38.039 38.487 -0.014 0.000 1.008 119 N HN 0.346 nan 8.380 nan 0.000 0.424 120 R N 0.464 120.967 120.500 0.005 0.000 2.062 120 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 120 R C 1.808 178.081 176.300 -0.046 0.000 1.136 120 R CA 1.724 57.807 56.100 -0.027 0.000 0.948 120 R CB -0.442 29.838 30.300 -0.034 0.000 0.845 120 R HN 0.063 nan 8.270 nan 0.000 0.430 121 T N 0.453 114.965 114.554 -0.070 0.000 2.684 121 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 121 T C 1.096 175.609 174.700 -0.311 0.000 1.036 121 T CA 1.636 63.601 62.100 -0.226 0.000 1.148 121 T CB -0.230 68.434 68.868 -0.341 0.000 0.863 121 T HN 0.211 nan 8.240 nan 0.000 0.436 122 F N 1.297 121.243 119.950 -0.007 0.000 2.692 122 F HA 0.256 4.783 4.527 -0.000 0.000 0.303 122 F C 0.752 176.544 175.800 -0.014 0.000 1.114 122 F CA -0.288 57.713 58.000 0.001 0.000 1.361 122 F CB -0.615 38.401 39.000 0.028 0.000 1.063 122 F HN 0.159 nan 8.300 nan 0.000 0.550 123 E N 0.811 121.054 120.200 0.072 0.000 2.252 123 E HA -0.231 4.118 4.350 -0.000 0.000 0.218 123 E C -0.714 175.867 176.600 -0.033 0.000 1.253 123 E CA 0.051 56.449 56.400 -0.003 0.000 0.705 123 E CB -1.930 27.758 29.700 -0.020 0.000 1.172 123 E HN 0.400 nan 8.360 nan 0.000 0.369 124 L N 0.618 121.825 121.223 -0.027 0.000 2.295 124 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 124 L C 0.630 177.247 176.870 -0.422 0.000 1.035 124 L CA -0.639 54.137 54.840 -0.107 0.000 0.806 124 L CB 1.799 43.992 42.059 0.225 0.000 1.214 124 L HN 0.030 nan 8.230 nan 0.000 0.426 125 S N 4.068 119.041 115.700 -1.212 0.000 2.465 125 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 125 S C -1.340 172.931 174.600 -0.548 0.000 1.201 125 S CA -1.434 56.150 58.200 -1.026 0.000 1.053 125 S CB 0.960 63.217 63.200 -1.571 0.000 0.953 125 S HN 0.423 nan 8.310 nan 0.000 0.488 126 P HA -0.075 nan 4.420 nan 0.000 0.221 126 P C 1.328 178.637 177.300 0.015 0.000 1.145 126 P CA 0.925 64.029 63.100 0.008 0.000 0.795 126 P CB -0.011 31.674 31.700 -0.025 0.000 0.775 127 S N -1.114 114.503 115.700 -0.139 0.000 2.370 127 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 127 S C 1.605 176.237 174.600 0.053 0.000 1.033 127 S CA 1.034 59.217 58.200 -0.030 0.000 1.011 127 S CB -0.814 62.345 63.200 -0.069 0.000 0.852 127 S HN 0.212 nan 8.310 nan 0.000 0.457 128 W N 0.870 121.990 121.300 -0.301 0.000 2.335 128 W HA -0.057 4.603 4.660 -0.000 0.000 0.311 128 W C 2.006 178.345 176.519 -0.299 0.000 1.213 128 W CA 0.309 57.406 57.345 -0.413 0.000 1.274 128 W CB -1.656 27.460 29.460 -0.574 0.000 1.148 128 W HN 0.425 nan 8.180 nan 0.000 0.498 129 Y N -0.251 120.101 120.300 0.086 0.000 2.242 129 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 129 Y C 2.520 178.355 175.900 -0.109 0.000 1.137 129 Y CA 1.183 59.219 58.100 -0.106 0.000 1.181 129 Y CB -1.135 37.173 38.460 -0.254 0.000 0.989 129 Y HN -0.183 nan 8.280 nan 0.000 0.527 130 I N -0.089 120.554 120.570 0.122 0.000 2.208 130 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 130 I C 2.447 178.629 176.117 0.108 0.000 1.097 130 I CA 1.658 63.016 61.300 0.096 0.000 1.363 130 I CB -0.201 37.865 38.000 0.111 0.000 1.051 130 I HN 0.180 nan 8.210 nan 0.000 0.413 131 E N 1.356 121.655 120.200 0.164 0.000 2.077 131 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 131 E C 2.088 178.744 176.600 0.094 0.000 0.989 131 E CA 1.693 58.187 56.400 0.156 0.000 0.800 131 E CB -0.166 29.701 29.700 0.278 0.000 0.746 131 E HN 0.424 nan 8.360 nan 0.000 0.452 132 A N 0.351 123.195 122.820 0.040 0.000 1.902 132 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 132 A C 2.316 179.951 177.584 0.086 0.000 1.181 132 A CA 1.386 53.429 52.037 0.010 0.000 0.623 132 A CB -0.705 18.246 19.000 -0.082 0.000 0.818 132 A HN 0.341 nan 8.150 nan 0.000 0.443 133 L N -0.708 120.547 121.223 0.053 0.000 2.093 133 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 133 L C 2.558 179.487 176.870 0.099 0.000 1.085 133 L CA 1.517 56.404 54.840 0.079 0.000 0.755 133 L CB -0.398 41.695 42.059 0.057 0.000 0.904 133 L HN 0.350 nan 8.230 nan 0.000 0.435 134 K N -0.820 119.635 120.400 0.091 0.000 2.097 134 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 134 K C 2.122 178.752 176.600 0.051 0.000 1.049 134 K CA 1.566 57.893 56.287 0.067 0.000 0.933 134 K CB -0.302 32.237 32.500 0.065 0.000 0.717 134 K HN 0.204 nan 8.250 nan 0.000 0.442 135 Y N 1.706 121.997 120.300 -0.015 0.000 2.114 135 Y HA -0.215 4.334 4.550 -0.000 0.000 0.284 135 Y C 1.951 177.834 175.900 -0.028 0.000 1.143 135 Y CA 1.379 59.460 58.100 -0.032 0.000 1.135 135 Y CB -0.255 38.179 38.460 -0.043 0.000 0.980 135 Y HN -0.109 nan 8.280 nan 0.000 0.499 136 I N 0.506 121.113 120.570 0.061 0.000 2.264 136 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 136 I C 2.544 178.628 176.117 -0.056 0.000 1.111 136 I CA 1.590 62.901 61.300 0.019 0.000 1.382 136 I CB -0.417 37.677 38.000 0.157 0.000 1.060 136 I HN 0.162 nan 8.210 nan 0.000 0.418 137 K N 0.471 120.853 120.400 -0.029 0.000 2.063 137 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 137 K C 2.106 178.478 176.600 -0.381 0.000 1.048 137 K CA 1.595 57.845 56.287 -0.063 0.000 0.928 137 K CB -0.185 32.319 32.500 0.008 0.000 0.713 137 K HN 0.356 nan 8.250 nan 0.000 0.442 138 A N 0.714 123.338 122.820 -0.327 0.000 2.119 138 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 138 A C 1.146 178.466 177.584 -0.440 0.000 1.152 138 A CA 0.931 52.757 52.037 -0.351 0.000 0.708 138 A CB 0.016 18.867 19.000 -0.249 0.000 0.805 138 A HN 0.299 nan 8.150 nan 0.000 0.460 139 N N -0.831 117.552 118.700 -0.528 0.000 2.170 139 N HA 0.016 4.756 4.740 -0.000 0.000 0.222 139 N C 0.864 176.229 175.510 -0.241 0.000 1.218 139 N CA 0.314 53.110 53.050 -0.423 0.000 0.889 139 N CB -0.061 38.070 38.487 -0.593 0.000 1.083 139 N HN 0.855 nan 8.380 nan 0.000 0.520 140 H N 0.128 119.136 119.070 -0.103 0.000 2.491 140 H HA 0.035 4.591 4.556 -0.000 0.000 0.290 140 H C 1.306 176.617 175.328 -0.028 0.000 1.050 140 H CA 1.086 57.109 56.048 -0.042 0.000 1.309 140 H CB 0.016 29.771 29.762 -0.012 0.000 1.392 140 H HN 0.145 nan 8.280 nan 0.000 0.554 141 G N 1.217 110.091 108.800 0.123 0.000 2.155 141 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 141 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 141 G C 0.175 175.185 174.900 0.184 0.000 0.983 141 G CA 0.480 45.648 45.100 0.113 0.000 0.676 141 G HN 0.362 nan 8.290 nan 0.000 0.528 142 L N 0.595 122.041 121.223 0.372 0.000 2.456 142 L HA 0.657 4.997 4.340 -0.000 0.000 0.257 142 L C 1.051 177.991 176.870 0.116 0.000 1.162 142 L CA 0.116 55.034 54.840 0.131 0.000 0.808 142 L CB 1.306 43.306 42.059 -0.098 0.000 1.136 142 L HN 0.448 nan 8.230 nan 0.000 0.466 143 S N -0.819 114.912 115.700 0.051 0.000 2.697 143 S HA 0.867 5.337 4.470 -0.000 0.000 0.289 143 S C -0.027 174.586 174.600 0.021 0.000 1.149 143 S CA -0.302 57.923 58.200 0.042 0.000 0.850 143 S CB 1.494 64.713 63.200 0.032 0.000 1.151 143 S HN 1.176 nan 8.310 nan 0.000 0.491 144 G N 1.290 110.101 108.800 0.018 0.000 2.578 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.275 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.275 144 G C 0.059 174.961 174.900 0.004 0.000 1.271 144 G CA 0.687 45.794 45.100 0.010 0.000 0.941 144 G HN 0.774 nan 8.290 nan 0.000 0.564 145 D N 0.390 120.790 120.400 0.000 0.000 2.218 145 D HA 0.053 4.693 4.640 -0.000 0.000 0.204 145 D C 2.733 179.025 176.300 -0.014 0.000 0.976 145 D CA 1.984 55.980 54.000 -0.006 0.000 0.853 145 D CB -0.683 40.117 40.800 0.000 0.000 0.939 145 D HN 0.812 nan 8.370 nan 0.000 0.481 146 A N 1.070 123.884 122.820 -0.012 0.000 1.908 146 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 146 A C 2.336 179.880 177.584 -0.067 0.000 1.181 146 A CA 2.251 54.273 52.037 -0.025 0.000 0.627 146 A CB -0.672 18.315 19.000 -0.021 0.000 0.818 146 A HN 0.250 nan 8.150 nan 0.000 0.445 147 A N -0.589 122.197 122.820 -0.057 0.000 1.873 147 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 147 A C 2.227 179.789 177.584 -0.036 0.000 1.186 147 A CA 1.715 53.714 52.037 -0.064 0.000 0.616 147 A CB -0.989 18.050 19.000 0.065 0.000 0.823 147 A HN 0.420 nan 8.150 nan 0.000 0.442 148 V N 0.076 119.975 119.914 -0.024 0.000 2.287 148 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 148 V C 2.506 178.544 176.094 -0.094 0.000 1.053 148 V CA 2.365 64.643 62.300 -0.037 0.000 1.027 148 V CB -0.797 31.006 31.823 -0.034 0.000 0.646 148 V HN 0.670 nan 8.190 nan 0.000 0.447 149 E N -0.067 120.069 120.200 -0.107 0.000 2.047 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 149 E C 2.354 178.816 176.600 -0.229 0.000 0.987 149 E CA 1.263 57.545 56.400 -0.196 0.000 0.799 149 E CB -0.222 29.433 29.700 -0.075 0.000 0.752 149 E HN 0.554 nan 8.360 nan 0.000 0.449 150 A N 1.562 124.338 122.820 -0.073 0.000 1.883 150 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 150 A C 1.880 179.472 177.584 0.013 0.000 1.186 150 A CA 1.829 53.867 52.037 0.002 0.000 0.624 150 A CB -0.669 18.232 19.000 -0.166 0.000 0.822 150 A HN 0.226 nan 8.150 nan 0.000 0.444 151 N N 0.348 119.043 118.700 -0.009 0.000 2.223 151 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 151 N C 2.028 177.538 175.510 0.000 0.000 1.016 151 N CA 1.680 54.764 53.050 0.057 0.000 0.863 151 N CB -0.445 38.091 38.487 0.081 0.000 0.983 151 N HN 0.677 nan 8.380 nan 0.000 0.429 152 S N -0.368 115.248 115.700 -0.141 0.000 2.402 152 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 152 S C 1.752 176.275 174.600 -0.129 0.000 1.021 152 S CA 0.712 58.795 58.200 -0.195 0.000 0.974 152 S CB -0.592 62.388 63.200 -0.367 0.000 0.800 152 S HN 0.287 nan 8.310 nan 0.000 0.484 153 Y N 1.624 121.971 120.300 0.079 0.000 2.337 153 Y HA 0.326 4.876 4.550 -0.000 0.000 0.293 153 Y C 2.202 178.219 175.900 0.196 0.000 1.123 153 Y CA -0.192 57.978 58.100 0.117 0.000 1.201 153 Y CB -0.657 37.840 38.460 0.062 0.000 1.011 153 Y HN 0.207 nan 8.280 nan 0.000 0.545 154 L N -0.406 120.981 121.223 0.273 0.000 2.056 154 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 154 L C 1.851 178.841 176.870 0.199 0.000 1.078 154 L CA 1.353 56.332 54.840 0.232 0.000 0.749 154 L CB -0.364 41.808 42.059 0.187 0.000 0.901 154 L HN 0.103 nan 8.230 nan 0.000 0.433 155 D N -1.205 119.294 120.400 0.164 0.000 2.224 155 D HA -0.202 4.438 4.640 -0.000 0.000 0.205 155 D C 1.849 178.251 176.300 0.170 0.000 0.965 155 D CA 0.929 55.009 54.000 0.133 0.000 0.852 155 D CB -0.008 40.848 40.800 0.092 0.000 0.947 155 D HN 0.291 nan 8.370 nan 0.000 0.494 156 Y N 1.810 122.166 120.300 0.095 0.000 2.145 156 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 156 Y C 2.269 178.240 175.900 0.118 0.000 1.145 156 Y CA 1.785 59.948 58.100 0.105 0.000 1.148 156 Y CB -0.389 38.162 38.460 0.152 0.000 0.981 156 Y HN -0.056 nan 8.280 nan 0.000 0.507 157 A N 0.307 123.252 122.820 0.208 0.000 1.902 157 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 157 A C 2.315 179.941 177.584 0.071 0.000 1.181 157 A CA 1.931 54.052 52.037 0.141 0.000 0.623 157 A CB -1.167 18.027 19.000 0.323 0.000 0.818 157 A HN 0.582 nan 8.150 nan 0.000 0.443 158 I N 0.116 120.736 120.570 0.083 0.000 2.163 158 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 158 I C 2.253 178.378 176.117 0.013 0.000 1.085 158 I CA 1.284 62.617 61.300 0.055 0.000 1.347 158 I CB -0.393 37.646 38.000 0.066 0.000 1.044 158 I HN 0.378 nan 8.210 nan 0.000 0.408 159 N N 0.831 119.522 118.700 -0.016 0.000 2.223 159 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 159 N C 1.845 177.295 175.510 -0.099 0.000 1.016 159 N CA 1.503 54.524 53.050 -0.049 0.000 0.863 159 N CB -0.115 38.340 38.487 -0.053 0.000 0.983 159 N HN 0.347 nan 8.380 nan 0.000 0.429 160 A N 0.644 123.362 122.820 -0.170 0.000 2.121 160 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 160 A C 2.056 179.598 177.584 -0.071 0.000 1.154 160 A CA 0.700 52.633 52.037 -0.173 0.000 0.679 160 A CB -0.234 18.617 19.000 -0.247 0.000 0.795 160 A HN 0.197 nan 8.150 nan 0.000 0.458 161 L N -0.224 120.982 121.223 -0.030 0.000 2.585 161 L HA 0.119 4.459 4.340 -0.000 0.000 0.226 161 L C 0.533 177.400 176.870 -0.005 0.000 1.113 161 L CA 0.117 54.955 54.840 -0.003 0.000 0.876 161 L CB 0.131 42.209 42.059 0.031 0.000 1.072 161 L HN 0.393 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.694 115.700 -0.009 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 162 S CB 0.000 63.207 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517