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 1fbx_1_E DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 S N 1.500 117.213 115.700 0.022 0.000 5.776 2 S HA 0.359 4.829 4.470 0.000 0.000 0.126 2 S C -0.917 173.703 174.600 0.034 0.000 1.108 2 S CA 0.115 58.332 58.200 0.028 0.000 1.418 2 S CB -0.078 63.136 63.200 0.022 0.000 2.040 2 S HN 0.271 nan 8.310 nan 0.000 0.591 3 L N 2.201 123.438 121.223 0.023 0.000 2.327 3 L HA 0.692 5.032 4.340 0.000 0.000 0.258 3 L C -0.249 176.626 176.870 0.008 0.000 1.024 3 L CA -0.808 54.045 54.840 0.022 0.000 0.825 3 L CB 2.176 44.237 42.059 0.004 0.000 1.386 3 L HN 0.536 nan 8.230 nan 0.000 0.417 4 S N -0.623 115.080 115.700 0.006 0.000 2.713 4 S HA 0.396 4.866 4.470 0.000 0.000 0.283 4 S C 0.616 175.197 174.600 -0.032 0.000 1.161 4 S CA -0.765 57.436 58.200 0.001 0.000 0.999 4 S CB 1.779 64.996 63.200 0.029 0.000 1.039 4 S HN 0.642 nan 8.310 nan 0.000 0.548 5 K N 0.811 121.197 120.400 -0.024 0.000 2.001 5 K HA -0.176 4.144 4.320 0.000 0.000 0.214 5 K C 2.004 178.560 176.600 -0.073 0.000 1.050 5 K CA 2.060 58.323 56.287 -0.040 0.000 0.934 5 K CB -0.503 31.985 32.500 -0.021 0.000 0.718 5 K HN 0.616 nan 8.250 nan 0.000 0.443 6 E N 0.938 121.103 120.200 -0.058 0.000 2.021 6 E HA -0.235 4.115 4.350 0.000 0.000 0.200 6 E C 2.040 178.460 176.600 -0.300 0.000 1.015 6 E CA 1.682 58.025 56.400 -0.095 0.000 0.824 6 E CB -0.618 29.102 29.700 0.034 0.000 0.762 6 E HN 0.379 nan 8.360 nan 0.000 0.454 7 A N 1.143 123.737 122.820 -0.377 0.000 1.896 7 A HA -0.293 4.027 4.320 0.000 0.000 0.220 7 A C 2.428 179.752 177.584 -0.435 0.000 1.206 7 A CA 2.998 54.685 52.037 -0.583 0.000 0.647 7 A CB -1.303 17.575 19.000 -0.204 0.000 0.828 7 A HN 0.324 nan 8.150 nan 0.000 0.455 8 A N -0.839 121.829 122.820 -0.253 0.000 1.883 8 A HA -0.085 4.235 4.320 0.000 0.000 0.217 8 A C 2.254 179.719 177.584 -0.199 0.000 1.186 8 A CA 1.641 53.559 52.037 -0.198 0.000 0.624 8 A CB -0.666 18.261 19.000 -0.121 0.000 0.822 8 A HN 0.511 nan 8.150 nan 0.000 0.444 9 L N -0.649 120.470 121.223 -0.174 0.000 2.042 9 L HA -0.191 4.149 4.340 0.000 0.000 0.210 9 L C 2.601 179.390 176.870 -0.135 0.000 1.076 9 L CA 1.318 56.077 54.840 -0.134 0.000 0.749 9 L CB -0.360 41.640 42.059 -0.099 0.000 0.893 9 L HN 0.287 nan 8.230 nan 0.000 0.432 10 V N -0.988 118.819 119.914 -0.178 0.000 2.244 10 V HA -0.335 3.785 4.120 0.000 0.000 0.244 10 V C 2.457 178.533 176.094 -0.029 0.000 1.042 10 V CA 2.076 64.323 62.300 -0.087 0.000 1.006 10 V CB -0.745 30.992 31.823 -0.143 0.000 0.641 10 V HN 0.526 nan 8.190 nan 0.000 0.446 11 H N 0.726 119.593 119.070 -0.338 0.000 2.319 11 H HA -0.207 4.349 4.556 0.000 0.000 0.297 11 H C 2.259 177.470 175.328 -0.194 0.000 1.097 11 H CA 2.459 58.255 56.048 -0.420 0.000 1.285 11 H CB -0.236 28.961 29.762 -0.942 0.000 1.368 11 H HN 0.541 nan 8.280 nan 0.000 0.495 12 E N -0.249 119.748 120.200 -0.339 0.000 2.038 12 E HA -0.197 4.153 4.350 0.000 0.000 0.195 12 E C 2.437 178.929 176.600 -0.180 0.000 1.000 12 E CA 1.049 57.258 56.400 -0.320 0.000 0.803 12 E CB -0.300 29.272 29.700 -0.212 0.000 0.750 12 E HN 0.593 nan 8.360 nan 0.000 0.448 13 A N 1.122 123.878 122.820 -0.106 0.000 1.917 13 A HA -0.226 4.094 4.320 0.000 0.000 0.219 13 A C 2.189 179.757 177.584 -0.027 0.000 1.182 13 A CA 1.365 53.369 52.037 -0.055 0.000 0.633 13 A CB -0.747 18.233 19.000 -0.034 0.000 0.819 13 A HN 0.160 nan 8.150 nan 0.000 0.448 14 L N -0.771 120.459 121.223 0.011 0.000 2.005 14 L HA -0.163 4.177 4.340 0.000 0.000 0.207 14 L C 2.580 179.467 176.870 0.027 0.000 1.072 14 L CA 1.345 56.222 54.840 0.061 0.000 0.744 14 L CB -0.728 41.449 42.059 0.197 0.000 0.895 14 L HN 0.265 nan 8.230 nan 0.000 0.433 15 V N 0.305 120.205 119.914 -0.023 0.000 2.332 15 V HA -0.340 3.780 4.120 0.000 0.000 0.248 15 V C 2.810 178.875 176.094 -0.048 0.000 1.055 15 V CA 1.853 64.122 62.300 -0.051 0.000 1.038 15 V CB -1.133 30.589 31.823 -0.169 0.000 0.651 15 V HN 0.505 nan 8.190 nan 0.000 0.450 16 A N 0.327 123.107 122.820 -0.066 0.000 1.892 16 A HA -0.269 4.051 4.320 0.000 0.000 0.218 16 A C 2.245 179.813 177.584 -0.027 0.000 1.188 16 A CA 2.307 54.314 52.037 -0.049 0.000 0.631 16 A CB -0.480 18.488 19.000 -0.053 0.000 0.822 16 A HN 0.494 nan 8.150 nan 0.000 0.447 17 R N -1.116 119.373 120.500 -0.017 0.000 2.310 17 R HA 0.282 4.622 4.340 0.000 0.000 0.202 17 R C 1.121 177.421 176.300 0.001 0.000 0.933 17 R CA 0.628 56.723 56.100 -0.007 0.000 1.054 17 R CB -0.508 29.789 30.300 -0.006 0.000 0.985 17 R HN 0.806 nan 8.270 nan 0.000 0.489 18 G N 0.910 109.713 108.800 0.004 0.000 2.314 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 18 G C 0.099 175.015 174.900 0.026 0.000 1.059 18 G CA 0.178 45.287 45.100 0.014 0.000 0.982 18 G HN 0.372 nan 8.290 nan 0.000 0.505 19 L N -0.889 120.357 121.223 0.038 0.000 3.267 19 L HA 0.339 4.679 4.340 0.000 0.000 0.289 19 L C 0.771 177.691 176.870 0.083 0.000 1.260 19 L CA -0.489 54.378 54.840 0.044 0.000 1.034 19 L CB 0.407 42.480 42.059 0.024 0.000 1.413 19 L HN 0.148 nan 8.230 nan 0.000 0.594 20 E N 0.876 121.142 120.200 0.110 0.000 2.319 20 E HA 0.231 4.581 4.350 0.000 0.000 0.268 20 E C -0.226 176.448 176.600 0.123 0.000 1.050 20 E CA -0.094 56.411 56.400 0.176 0.000 0.878 20 E CB 1.526 31.366 29.700 0.232 0.000 1.066 20 E HN -0.056 nan 8.360 nan 0.000 0.406 21 T N 4.331 118.960 114.554 0.126 0.000 2.888 21 T HA 0.129 4.479 4.350 0.000 0.000 0.301 21 T C -2.243 172.477 174.700 0.033 0.000 1.001 21 T CA -0.876 61.253 62.100 0.049 0.000 1.147 21 T CB 0.241 69.109 68.868 0.001 0.000 0.931 21 T HN 0.125 nan 8.240 nan 0.000 0.541 22 P HA 0.131 nan 4.420 nan 0.000 0.254 22 P C -1.008 176.283 177.300 -0.015 0.000 1.186 22 P CA -0.051 63.048 63.100 -0.002 0.000 0.868 22 P CB 0.098 31.785 31.700 -0.021 0.000 0.856 23 L N 4.344 125.571 121.223 0.008 0.000 2.354 23 L HA 0.500 4.840 4.340 0.000 0.000 0.269 23 L C 0.542 177.414 176.870 0.004 0.000 1.005 23 L CA -0.669 54.170 54.840 -0.001 0.000 0.819 23 L CB 1.910 43.980 42.059 0.018 0.000 1.311 23 L HN 0.202 nan 8.230 nan 0.000 0.423 24 R N 1.969 122.462 120.500 -0.012 0.000 2.604 24 R HA 0.583 4.923 4.340 0.000 0.000 0.287 24 R C -2.195 174.097 176.300 -0.012 0.000 0.970 24 R CA -1.693 54.399 56.100 -0.012 0.000 0.946 24 R CB 0.917 31.201 30.300 -0.026 0.000 1.127 24 R HN 0.394 nan 8.270 nan 0.000 0.473 25 P HA 0.024 nan 4.420 nan 0.000 0.264 25 P C -2.005 175.271 177.300 -0.039 0.000 1.193 25 P CA -0.804 62.290 63.100 -0.010 0.000 0.763 25 P CB 0.364 32.060 31.700 -0.006 0.000 0.810 26 P HA -0.235 nan 4.420 nan 0.000 0.218 26 P C 0.670 177.876 177.300 -0.157 0.000 1.150 26 P CA 1.185 64.237 63.100 -0.079 0.000 0.841 26 P CB 0.062 31.737 31.700 -0.042 0.000 0.784 27 V N -4.113 115.738 119.914 -0.104 0.000 0.652 27 V HA -0.291 3.829 4.120 0.000 0.000 0.092 27 V C 0.470 176.533 176.094 -0.052 0.000 1.294 27 V CA 1.980 64.216 62.300 -0.107 0.000 3.220 27 V CB -2.020 29.681 31.823 -0.204 0.000 0.454 27 V HN 0.449 nan 8.190 nan 0.000 0.449 28 H N 1.320 120.400 119.070 0.018 0.000 2.529 28 H HA 0.746 5.302 4.556 0.000 0.000 0.348 28 H C -0.413 174.927 175.328 0.020 0.000 1.152 28 H CA -0.807 55.252 56.048 0.018 0.000 1.202 28 H CB 0.657 30.429 29.762 0.017 0.000 1.562 28 H HN 0.578 nan 8.280 nan 0.000 0.515 29 E N 2.541 122.869 120.200 0.213 0.000 2.037 29 E HA -0.030 4.320 4.350 0.000 0.000 0.253 29 E C -0.503 176.213 176.600 0.194 0.000 1.265 29 E CA 0.085 56.574 56.400 0.148 0.000 0.972 29 E CB -0.003 29.752 29.700 0.091 0.000 1.054 29 E HN 0.519 nan 8.360 nan 0.000 0.432 30 M N 3.316 123.037 119.600 0.202 0.000 2.129 30 M HA 0.114 4.594 4.480 0.000 0.000 0.348 30 M C -0.343 176.018 176.300 0.101 0.000 1.116 30 M CA -0.798 54.611 55.300 0.182 0.000 1.022 30 M CB 0.816 33.553 32.600 0.230 0.000 1.599 30 M HN 0.165 nan 8.290 nan 0.000 0.449 31 D N 3.582 124.030 120.400 0.081 0.000 2.449 31 D HA -0.047 4.593 4.640 0.000 0.000 0.236 31 D C 0.542 176.879 176.300 0.062 0.000 1.149 31 D CA 0.460 54.496 54.000 0.061 0.000 0.878 31 D CB 0.814 41.643 40.800 0.049 0.000 1.198 31 D HN 0.679 nan 8.370 nan 0.000 0.446 32 N N 2.266 120.998 118.700 0.053 0.000 2.058 32 N HA -0.157 4.583 4.740 0.000 0.000 0.191 32 N C 1.190 176.734 175.510 0.058 0.000 1.037 32 N CA 1.176 54.258 53.050 0.053 0.000 0.848 32 N CB -0.215 38.298 38.487 0.044 0.000 1.021 32 N HN 0.627 nan 8.380 nan 0.000 0.422 33 E N -0.446 119.787 120.200 0.054 0.000 2.273 33 E HA -0.139 4.211 4.350 0.000 0.000 0.198 33 E C 1.404 178.045 176.600 0.069 0.000 1.002 33 E CA 1.131 57.568 56.400 0.062 0.000 0.828 33 E CB -0.155 29.578 29.700 0.055 0.000 0.747 33 E HN 0.333 nan 8.360 nan 0.000 0.491 34 T N 0.277 114.870 114.554 0.065 0.000 2.937 34 T HA -0.002 4.348 4.350 0.000 0.000 0.260 34 T C 1.736 176.484 174.700 0.081 0.000 1.051 34 T CA 0.492 62.633 62.100 0.068 0.000 1.141 34 T CB 0.047 68.955 68.868 0.066 0.000 0.879 34 T HN 0.119 nan 8.240 nan 0.000 0.459 35 R N 1.258 121.809 120.500 0.084 0.000 2.066 35 R HA 0.008 4.348 4.340 0.000 0.000 0.232 35 R C 2.531 178.889 176.300 0.097 0.000 1.131 35 R CA 1.048 57.203 56.100 0.092 0.000 0.955 35 R CB -0.161 30.189 30.300 0.083 0.000 0.851 35 R HN 0.355 nan 8.270 nan 0.000 0.432 36 K N 0.715 121.167 120.400 0.087 0.000 2.020 36 K HA -0.160 4.160 4.320 0.000 0.000 0.212 36 K C 2.324 178.988 176.600 0.108 0.000 1.050 36 K CA 2.090 58.427 56.287 0.083 0.000 0.929 36 K CB -0.325 32.213 32.500 0.063 0.000 0.714 36 K HN 0.233 nan 8.250 nan 0.000 0.443 37 S N 1.804 117.571 115.700 0.112 0.000 2.368 37 S HA -0.104 4.366 4.470 0.000 0.000 0.225 37 S C 2.187 176.839 174.600 0.087 0.000 1.030 37 S CA 0.916 59.176 58.200 0.100 0.000 0.999 37 S CB -0.689 62.552 63.200 0.068 0.000 0.844 37 S HN 0.184 nan 8.310 nan 0.000 0.459 38 L N 0.867 122.151 121.223 0.103 0.000 2.046 38 L HA -0.035 4.305 4.340 0.000 0.000 0.208 38 L C 2.633 179.634 176.870 0.218 0.000 1.077 38 L CA 1.353 56.277 54.840 0.139 0.000 0.747 38 L CB -0.740 41.416 42.059 0.161 0.000 0.896 38 L HN 0.321 nan 8.230 nan 0.000 0.432 39 I N 0.088 120.764 120.570 0.176 0.000 2.226 39 I HA -0.259 3.911 4.170 0.000 0.000 0.245 39 I C 2.889 179.079 176.117 0.122 0.000 1.100 39 I CA 1.083 62.481 61.300 0.164 0.000 1.374 39 I CB -0.555 37.509 38.000 0.105 0.000 1.057 39 I HN 0.179 nan 8.210 nan 0.000 0.413 40 A N 1.313 124.188 122.820 0.091 0.000 1.892 40 A HA -0.193 4.127 4.320 0.000 0.000 0.218 40 A C 2.464 180.075 177.584 0.045 0.000 1.188 40 A CA 2.219 54.299 52.037 0.071 0.000 0.631 40 A CB -1.588 17.483 19.000 0.120 0.000 0.822 40 A HN 0.468 nan 8.150 nan 0.000 0.447 41 G N -1.299 107.515 108.800 0.023 0.000 2.459 41 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 41 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 41 G C 1.477 176.339 174.900 -0.063 0.000 1.183 41 G CA 1.123 46.192 45.100 -0.052 0.000 0.776 41 G HN 0.701 nan 8.290 nan 0.000 0.552 42 H N -0.535 118.544 119.070 0.016 0.000 2.457 42 H HA -0.023 4.533 4.556 0.000 0.000 0.297 42 H C 2.640 177.975 175.328 0.011 0.000 1.092 42 H CA 1.273 57.331 56.048 0.017 0.000 1.309 42 H CB 0.018 29.796 29.762 0.028 0.000 1.382 42 H HN 0.219 nan 8.280 nan 0.000 0.535 43 M N -0.078 119.585 119.600 0.106 0.000 2.081 43 M HA -0.089 4.391 4.480 0.000 0.000 0.261 43 M C 2.395 178.714 176.300 0.031 0.000 1.075 43 M CA 1.126 56.456 55.300 0.050 0.000 1.133 43 M CB -1.154 31.450 32.600 0.005 0.000 1.330 43 M HN 0.083 nan 8.290 nan 0.000 0.414 44 T N 0.674 115.237 114.554 0.015 0.000 2.721 44 T HA -0.187 4.163 4.350 0.000 0.000 0.268 44 T C 1.728 176.429 174.700 0.002 0.000 1.038 44 T CA 1.360 63.461 62.100 0.002 0.000 1.145 44 T CB -0.176 68.684 68.868 -0.012 0.000 0.858 44 T HN 0.291 nan 8.240 nan 0.000 0.459 45 E N 0.819 121.021 120.200 0.004 0.000 2.017 45 E HA -0.049 4.301 4.350 0.000 0.000 0.193 45 E C 2.365 178.981 176.600 0.026 0.000 0.997 45 E CA 0.962 57.367 56.400 0.008 0.000 0.804 45 E CB -0.435 29.273 29.700 0.012 0.000 0.757 45 E HN 0.504 nan 8.360 nan 0.000 0.448 46 I N 0.708 121.305 120.570 0.044 0.000 2.163 46 I HA -0.283 3.887 4.170 0.000 0.000 0.243 46 I C 2.629 178.763 176.117 0.028 0.000 1.085 46 I CA 1.110 62.434 61.300 0.041 0.000 1.347 46 I CB -0.399 37.631 38.000 0.051 0.000 1.044 46 I HN 0.105 nan 8.210 nan 0.000 0.408 47 M N -0.164 119.450 119.600 0.023 0.000 2.358 47 M HA -0.227 4.253 4.480 0.000 0.000 0.264 47 M C 2.153 178.461 176.300 0.013 0.000 1.064 47 M CA 1.630 56.940 55.300 0.017 0.000 1.093 47 M CB -0.322 32.285 32.600 0.012 0.000 1.401 47 M HN 0.316 nan 8.290 nan 0.000 0.440 48 Q N -0.053 119.753 119.800 0.011 0.000 2.269 48 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 48 Q C 1.896 177.902 176.000 0.010 0.000 0.946 48 Q CA 0.815 56.623 55.803 0.007 0.000 0.877 48 Q CB 0.154 28.894 28.738 0.003 0.000 0.963 48 Q HN 0.544 nan 8.270 nan 0.000 0.472 49 L N 0.191 121.422 121.223 0.014 0.000 2.395 49 L HA -0.052 4.288 4.340 0.000 0.000 0.218 49 L C 1.804 178.684 176.870 0.015 0.000 1.130 49 L CA 0.454 55.303 54.840 0.015 0.000 0.826 49 L CB -0.016 42.055 42.059 0.020 0.000 0.941 49 L HN 0.219 nan 8.230 nan 0.000 0.451 50 L N -0.631 120.602 121.223 0.016 0.000 2.509 50 L HA 0.057 4.397 4.340 0.000 0.000 0.222 50 L C 0.634 177.512 176.870 0.013 0.000 1.123 50 L CA 0.115 54.965 54.840 0.016 0.000 0.856 50 L CB -0.062 42.009 42.059 0.019 0.000 0.985 50 L HN 0.380 nan 8.230 nan 0.000 0.456 51 N N -0.493 118.213 118.700 0.011 0.000 3.003 51 N HA -0.129 4.611 4.740 0.000 0.000 0.237 51 N C -0.227 175.287 175.510 0.007 0.000 0.969 51 N CA 0.500 53.555 53.050 0.008 0.000 0.941 51 N CB -1.362 37.129 38.487 0.008 0.000 1.098 51 N HN 0.179 nan 8.380 nan 0.000 0.563 52 L N 1.542 122.770 121.223 0.008 0.000 2.360 52 L HA 0.168 4.508 4.340 0.000 0.000 0.276 52 L C 0.960 177.833 176.870 0.004 0.000 1.121 52 L CA -0.310 54.534 54.840 0.006 0.000 0.845 52 L CB 0.452 42.516 42.059 0.008 0.000 1.143 52 L HN -0.008 nan 8.230 nan 0.000 0.452 53 D N 4.019 124.420 120.400 0.003 0.000 2.359 53 D HA -0.010 4.630 4.640 0.000 0.000 0.273 53 D C 0.858 177.158 176.300 0.000 0.000 1.362 53 D CA 0.255 54.255 54.000 0.001 0.000 1.010 53 D CB 0.737 41.538 40.800 0.001 0.000 1.090 53 D HN 0.426 nan 8.370 nan 0.000 0.521 54 L N 3.206 124.429 121.223 -0.001 0.000 2.549 54 L HA -0.052 4.288 4.340 0.000 0.000 0.229 54 L C 2.313 179.181 176.870 -0.004 0.000 1.158 54 L CA 0.632 55.471 54.840 -0.002 0.000 0.842 54 L CB -0.117 41.940 42.059 -0.003 0.000 0.952 54 L HN 0.463 nan 8.230 nan 0.000 0.452 55 A N -1.000 121.817 122.820 -0.004 0.000 2.119 55 A HA -0.141 4.179 4.320 0.000 0.000 0.217 55 A C 0.844 178.426 177.584 -0.004 0.000 1.153 55 A CA 0.238 52.272 52.037 -0.005 0.000 0.692 55 A CB -0.447 18.550 19.000 -0.005 0.000 0.799 55 A HN 0.352 nan 8.150 nan 0.000 0.458 56 D N 0.718 121.117 120.400 -0.002 0.000 2.458 56 D HA 0.017 4.657 4.640 0.000 0.000 0.243 56 D C 1.123 177.422 176.300 -0.002 0.000 1.146 56 D CA 0.488 54.486 54.000 -0.002 0.000 0.877 56 D CB 0.558 41.358 40.800 -0.001 0.000 1.176 56 D HN 0.402 nan 8.370 nan 0.000 0.461 57 D N 1.791 122.190 120.400 -0.002 0.000 2.411 57 D HA -0.185 4.455 4.640 0.000 0.000 0.226 57 D C 0.854 177.153 176.300 -0.001 0.000 0.988 57 D CA 0.662 54.661 54.000 -0.002 0.000 0.938 57 D CB 0.229 41.028 40.800 -0.002 0.000 0.883 57 D HN 0.200 nan 8.370 nan 0.000 0.525 58 S N -1.147 114.553 115.700 -0.000 0.000 2.589 58 S HA 0.173 4.643 4.470 0.000 0.000 0.235 58 S C 1.682 176.283 174.600 0.001 0.000 1.051 58 S CA -0.484 57.716 58.200 -0.000 0.000 0.978 58 S CB 0.099 63.298 63.200 -0.001 0.000 0.929 58 S HN 0.222 nan 8.310 nan 0.000 0.523 59 L N 0.901 122.125 121.223 0.001 0.000 2.513 59 L HA 0.299 4.639 4.340 0.000 0.000 0.222 59 L C 2.275 179.147 176.870 0.003 0.000 1.096 59 L CA 0.236 55.077 54.840 0.002 0.000 0.857 59 L CB -0.268 41.792 42.059 0.002 0.000 1.026 59 L HN 0.379 nan 8.230 nan 0.000 0.469 60 M N 0.214 119.816 119.600 0.003 0.000 2.399 60 M HA -0.279 4.201 4.480 0.000 0.000 0.263 60 M C 2.029 178.336 176.300 0.012 0.000 1.067 60 M CA 1.988 57.289 55.300 0.002 0.000 1.084 60 M CB -0.115 32.485 32.600 -0.001 0.000 1.252 60 M HN 0.123 nan 8.290 nan 0.000 0.454 61 E N -0.423 119.789 120.200 0.020 0.000 2.393 61 E HA -0.161 4.189 4.350 0.000 0.000 0.201 61 E C 1.794 178.423 176.600 0.049 0.000 1.025 61 E CA 1.501 57.928 56.400 0.046 0.000 0.856 61 E CB -0.644 29.080 29.700 0.041 0.000 0.771 61 E HN 0.619 nan 8.360 nan 0.000 0.526 62 T N 1.168 115.734 114.554 0.021 0.000 2.684 62 T HA -0.115 4.235 4.350 0.000 0.000 0.267 62 T C -0.837 173.863 174.700 -0.001 0.000 1.036 62 T CA 1.392 63.494 62.100 0.004 0.000 1.148 62 T CB -0.988 67.877 68.868 -0.004 0.000 0.863 62 T HN 0.177 nan 8.240 nan 0.000 0.436 63 P HA -0.086 nan 4.420 nan 0.000 0.218 63 P C 1.072 178.396 177.300 0.040 0.000 1.149 63 P CA 1.074 64.180 63.100 0.009 0.000 0.817 63 P CB -0.015 31.697 31.700 0.021 0.000 0.785 64 H N -0.560 118.483 119.070 -0.044 0.000 2.436 64 H HA 0.107 4.663 4.556 0.000 0.000 0.294 64 H C 1.935 177.235 175.328 -0.047 0.000 1.048 64 H CA 1.313 57.338 56.048 -0.038 0.000 1.353 64 H CB -0.020 29.727 29.762 -0.026 0.000 1.414 64 H HN -0.075 nan 8.280 nan 0.000 0.536 65 R N -0.472 119.981 120.500 -0.077 0.000 2.075 65 R HA 0.031 4.371 4.340 0.000 0.000 0.226 65 R C 2.286 178.496 176.300 -0.151 0.000 1.114 65 R CA 1.332 57.352 56.100 -0.133 0.000 0.972 65 R CB -0.012 30.247 30.300 -0.069 0.000 0.869 65 R HN 0.333 nan 8.270 nan 0.000 0.437 66 I N 0.762 121.239 120.570 -0.154 0.000 2.493 66 I HA -0.223 3.947 4.170 0.000 0.000 0.254 66 I C 2.525 178.439 176.117 -0.338 0.000 1.160 66 I CA 0.882 62.025 61.300 -0.262 0.000 1.445 66 I CB -0.421 37.400 38.000 -0.298 0.000 1.086 66 I HN 0.183 nan 8.210 nan 0.000 0.433 67 A N 1.165 123.855 122.820 -0.216 0.000 1.845 67 A HA -0.264 4.056 4.320 0.000 0.000 0.215 67 A C 2.430 179.939 177.584 -0.125 0.000 1.195 67 A CA 1.926 53.875 52.037 -0.146 0.000 0.616 67 A CB -0.593 18.370 19.000 -0.061 0.000 0.832 67 A HN 0.295 nan 8.150 nan 0.000 0.443 68 K N -0.897 119.384 120.400 -0.199 0.000 2.032 68 K HA -0.201 4.119 4.320 0.000 0.000 0.209 68 K C 2.219 178.769 176.600 -0.083 0.000 1.048 68 K CA 1.854 58.046 56.287 -0.158 0.000 0.927 68 K CB -0.290 32.078 32.500 -0.219 0.000 0.712 68 K HN 0.561 nan 8.250 nan 0.000 0.441 69 M N -0.077 119.469 119.600 -0.089 0.000 2.082 69 M HA -0.274 4.206 4.480 0.000 0.000 0.258 69 M C 1.769 178.067 176.300 -0.003 0.000 1.071 69 M CA 1.863 57.129 55.300 -0.056 0.000 1.103 69 M CB -0.312 32.258 32.600 -0.050 0.000 1.307 69 M HN 0.141 nan 8.290 nan 0.000 0.409 70 Y N 0.199 120.390 120.300 -0.182 0.000 2.097 70 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 70 Y C 2.513 178.416 175.900 0.005 0.000 1.152 70 Y CA 1.745 59.745 58.100 -0.166 0.000 1.136 70 Y CB -1.406 37.152 38.460 0.163 0.000 0.975 70 Y HN 0.133 nan 8.280 nan 0.000 0.498 71 V N -0.218 119.821 119.914 0.209 0.000 2.302 71 V HA -0.189 3.931 4.120 0.000 0.000 0.243 71 V C 1.783 177.903 176.094 0.044 0.000 1.036 71 V CA 2.036 64.413 62.300 0.129 0.000 1.020 71 V CB -0.558 31.325 31.823 0.100 0.000 0.657 71 V HN 0.197 nan 8.190 nan 0.000 0.453 72 D N -0.766 119.638 120.400 0.006 0.000 2.234 72 D HA -0.022 4.618 4.640 0.000 0.000 0.205 72 D C 1.920 178.191 176.300 -0.049 0.000 0.962 72 D CA 0.877 54.863 54.000 -0.023 0.000 0.855 72 D CB 0.312 41.091 40.800 -0.035 0.000 0.951 72 D HN 0.598 nan 8.370 nan 0.000 0.500 73 E N -0.334 119.819 120.200 -0.079 0.000 2.694 73 E HA 0.173 4.523 4.350 0.000 0.000 0.224 73 E C 2.056 178.546 176.600 -0.182 0.000 1.068 73 E CA -0.222 56.107 56.400 -0.118 0.000 1.043 73 E CB 0.066 29.694 29.700 -0.120 0.000 2.367 73 E HN 0.077 nan 8.360 nan 0.000 0.565 74 I N -0.604 119.788 120.570 -0.298 0.000 2.700 74 I HA -0.094 4.076 4.170 0.000 0.000 0.261 74 I C 0.772 176.616 176.117 -0.456 0.000 1.219 74 I CA 1.369 62.404 61.300 -0.441 0.000 1.463 74 I CB -0.074 37.553 38.000 -0.621 0.000 1.092 74 I HN 0.006 nan 8.210 nan 0.000 0.452 75 F N 1.383 121.202 119.950 -0.218 0.000 2.683 75 F HA 0.252 4.779 4.527 0.000 0.000 0.306 75 F C 2.348 178.002 175.800 -0.243 0.000 1.102 75 F CA -0.339 57.496 58.000 -0.274 0.000 1.244 75 F CB -0.488 38.337 39.000 -0.291 0.000 1.029 75 F HN 0.113 nan 8.300 nan 0.000 0.545 76 S N -0.605 115.050 115.700 -0.075 0.000 2.440 76 S HA -0.117 4.353 4.470 0.000 0.000 0.238 76 S C 2.250 176.721 174.600 -0.214 0.000 1.010 76 S CA 1.186 59.328 58.200 -0.097 0.000 0.972 76 S CB -0.893 62.262 63.200 -0.075 0.000 0.774 76 S HN 0.368 nan 8.310 nan 0.000 0.501 77 G N 1.008 109.556 108.800 -0.419 0.000 2.776 77 G HA2 0.142 4.102 3.960 0.000 0.000 0.209 77 G HA3 0.142 4.102 3.960 0.000 0.000 0.209 77 G C 1.183 175.539 174.900 -0.906 0.000 1.145 77 G CA 0.242 44.723 45.100 -1.032 0.000 0.791 77 G HN 0.534 nan 8.290 nan 0.000 0.530 78 L N -0.251 120.709 121.223 -0.439 0.000 2.179 78 L HA 0.097 4.437 4.340 0.000 0.000 0.208 78 L C 0.745 177.480 176.870 -0.225 0.000 1.096 78 L CA 0.367 55.018 54.840 -0.315 0.000 0.779 78 L CB 0.079 42.026 42.059 -0.187 0.000 0.922 78 L HN 0.095 nan 8.230 nan 0.000 0.443 79 D N -1.116 119.198 120.400 -0.143 0.000 2.428 79 D HA 0.034 4.674 4.640 0.000 0.000 0.221 79 D C 0.595 176.949 176.300 0.090 0.000 1.123 79 D CA -0.418 53.579 54.000 -0.004 0.000 0.869 79 D CB 0.704 41.516 40.800 0.021 0.000 1.032 79 D HN 0.014 nan 8.370 nan 0.000 0.506 80 Y N 2.465 122.843 120.300 0.130 0.000 2.651 80 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 80 Y C 2.339 178.308 175.900 0.115 0.000 1.151 80 Y CA 0.913 59.122 58.100 0.183 0.000 1.362 80 Y CB -0.229 38.244 38.460 0.022 0.000 0.973 80 Y HN 0.602 nan 8.280 nan 0.000 0.561 81 A N 0.147 123.086 122.820 0.200 0.000 2.070 81 A HA -0.184 4.136 4.320 0.000 0.000 0.220 81 A C 1.866 179.522 177.584 0.119 0.000 1.159 81 A CA 1.631 53.746 52.037 0.129 0.000 0.656 81 A CB -0.365 18.688 19.000 0.089 0.000 0.800 81 A HN 0.432 nan 8.150 nan 0.000 0.453 82 N N -1.372 117.420 118.700 0.153 0.000 2.336 82 N HA 0.083 4.823 4.740 0.000 0.000 0.189 82 N C -0.079 175.458 175.510 0.045 0.000 1.113 82 N CA -0.188 52.939 53.050 0.127 0.000 0.858 82 N CB -0.102 38.482 38.487 0.160 0.000 0.970 82 N HN 0.442 nan 8.380 nan 0.000 0.471 83 F N 4.266 124.062 119.950 -0.258 0.000 2.629 83 F HA 0.029 4.556 4.527 0.000 0.000 0.369 83 F C -1.544 174.059 175.800 -0.328 0.000 1.125 83 F CA -1.401 56.194 58.000 -0.676 0.000 1.330 83 F CB 0.351 39.064 39.000 -0.479 0.000 1.071 83 F HN 0.033 nan 8.300 nan 0.000 0.595 84 P HA 0.109 nan 4.420 nan 0.000 0.277 84 P C -1.521 175.673 177.300 -0.176 0.000 1.240 84 P CA -0.557 62.325 63.100 -0.363 0.000 0.798 84 P CB 0.692 32.145 31.700 -0.412 0.000 0.979 85 K N 2.038 122.391 120.400 -0.078 0.000 2.412 85 K HA 0.223 4.543 4.320 0.000 0.000 0.284 85 K C 0.244 176.832 176.600 -0.020 0.000 1.046 85 K CA -0.212 56.067 56.287 -0.014 0.000 0.999 85 K CB 0.081 32.574 32.500 -0.011 0.000 0.941 85 K HN 0.359 nan 8.250 nan 0.000 0.474 86 I N 2.955 123.540 120.570 0.024 0.000 2.385 86 I HA 0.125 4.295 4.170 0.000 0.000 0.294 86 I C 0.733 176.860 176.117 0.017 0.000 0.988 86 I CA -0.334 60.979 61.300 0.021 0.000 1.265 86 I CB 1.069 39.111 38.000 0.070 0.000 1.388 86 I HN 0.630 nan 8.210 nan 0.000 0.480 87 T N 5.827 120.385 114.554 0.007 0.000 2.841 87 T HA 0.774 5.124 4.350 0.000 0.000 0.285 87 T C -0.738 173.971 174.700 0.015 0.000 0.991 87 T CA -0.660 61.447 62.100 0.011 0.000 0.966 87 T CB 1.115 69.987 68.868 0.007 0.000 0.962 87 T HN 0.348 nan 8.240 nan 0.000 0.438 88 L N 4.317 125.551 121.223 0.019 0.000 2.333 88 L HA 0.790 5.130 4.340 0.000 0.000 0.269 88 L C -0.040 176.848 176.870 0.029 0.000 1.010 88 L CA -1.490 53.366 54.840 0.026 0.000 0.818 88 L CB 1.976 44.050 42.059 0.025 0.000 1.306 88 L HN 0.785 nan 8.230 nan 0.000 0.430 89 I N -2.524 118.069 120.570 0.038 0.000 3.108 89 I HA 0.544 4.714 4.170 0.000 0.000 0.312 89 I C -0.520 175.620 176.117 0.039 0.000 1.095 89 I CA -0.849 60.472 61.300 0.034 0.000 1.000 89 I CB 2.094 40.114 38.000 0.034 0.000 1.229 89 I HN 0.607 nan 8.210 nan 0.000 0.454 90 E N 2.200 122.419 120.200 0.031 0.000 2.360 90 E HA 0.017 4.367 4.350 0.000 0.000 0.269 90 E C -0.389 176.232 176.600 0.034 0.000 1.022 90 E CA -0.310 56.108 56.400 0.031 0.000 0.887 90 E CB 0.707 30.421 29.700 0.023 0.000 0.990 90 E HN 0.619 nan 8.360 nan 0.000 0.426 91 N N 3.850 122.572 118.700 0.037 0.000 3.254 91 N HA 0.004 4.744 4.740 0.000 0.000 0.308 91 N C -0.033 175.491 175.510 0.023 0.000 1.281 91 N CA 0.204 53.274 53.050 0.035 0.000 1.212 91 N CB 0.113 38.624 38.487 0.040 0.000 1.478 91 N HN 0.392 nan 8.380 nan 0.000 0.548 92 K N 0.439 120.851 120.400 0.020 0.000 2.296 92 K HA 0.006 4.326 4.320 0.000 0.000 0.200 92 K C 1.084 177.691 176.600 0.011 0.000 1.048 92 K CA 0.858 57.154 56.287 0.014 0.000 0.966 92 K CB 0.139 32.647 32.500 0.013 0.000 0.754 92 K HN 0.342 nan 8.250 nan 0.000 0.466 93 M N 0.976 120.583 119.600 0.012 0.000 2.630 93 M HA -0.020 4.460 4.480 0.000 0.000 0.254 93 M C -0.175 176.127 176.300 0.004 0.000 1.092 93 M CA 0.978 56.283 55.300 0.008 0.000 1.087 93 M CB -0.333 32.272 32.600 0.008 0.000 1.453 93 M HN -0.042 nan 8.290 nan 0.000 0.509 94 K N -0.318 120.085 120.400 0.005 0.000 3.150 94 K HA -0.134 4.186 4.320 0.000 0.000 0.267 94 K C -0.920 175.676 176.600 -0.007 0.000 1.028 94 K CA -0.140 56.147 56.287 0.001 0.000 0.753 94 K CB -2.449 30.051 32.500 -0.000 0.000 1.288 94 K HN 0.170 nan 8.250 nan 0.000 0.473 95 V N 2.256 122.164 119.914 -0.010 0.000 2.479 95 V HA 0.008 4.128 4.120 0.000 0.000 0.281 95 V C 1.208 177.281 176.094 -0.036 0.000 1.031 95 V CA 0.796 63.081 62.300 -0.026 0.000 1.038 95 V CB 0.993 32.793 31.823 -0.038 0.000 0.981 95 V HN 0.478 nan 8.190 nan 0.000 0.478 96 D N 2.098 122.475 120.400 -0.039 0.000 2.582 96 D HA 0.147 4.787 4.640 0.000 0.000 0.246 96 D C 0.222 176.489 176.300 -0.055 0.000 1.334 96 D CA -0.281 53.693 54.000 -0.044 0.000 0.805 96 D CB 0.701 41.482 40.800 -0.032 0.000 1.087 96 D HN 0.399 nan 8.370 nan 0.000 0.499 97 E N 0.769 120.935 120.200 -0.056 0.000 2.281 97 E HA 0.366 4.716 4.350 0.000 0.000 0.257 97 E C 0.606 177.170 176.600 -0.061 0.000 0.971 97 E CA -0.764 55.607 56.400 -0.047 0.000 0.839 97 E CB 1.907 31.593 29.700 -0.023 0.000 1.238 97 E HN 0.261 nan 8.360 nan 0.000 0.412 98 M N -0.627 118.963 119.600 -0.017 0.000 2.241 98 M HA 0.376 4.856 4.480 0.000 0.000 0.335 98 M C -0.520 175.761 176.300 -0.030 0.000 1.122 98 M CA -0.451 54.854 55.300 0.008 0.000 1.164 98 M CB 0.539 33.271 32.600 0.220 0.000 1.459 98 M HN -0.046 nan 8.290 nan 0.000 0.461 99 V N 2.293 122.130 119.914 -0.129 0.000 2.417 99 V HA 0.430 4.550 4.120 0.000 0.000 0.291 99 V C -0.168 175.956 176.094 0.049 0.000 1.024 99 V CA -0.423 61.826 62.300 -0.085 0.000 0.861 99 V CB 1.676 33.370 31.823 -0.215 0.000 0.985 99 V HN 1.025 nan 8.190 nan 0.000 0.436 100 T N 4.404 119.021 114.554 0.105 0.000 2.807 100 T HA 0.590 4.940 4.350 0.000 0.000 0.279 100 T C -0.517 174.267 174.700 0.140 0.000 0.993 100 T CA -0.381 61.817 62.100 0.163 0.000 0.970 100 T CB 1.731 70.719 68.868 0.201 0.000 0.950 100 T HN 0.326 nan 8.240 nan 0.000 0.441 101 V N 5.335 125.340 119.914 0.153 0.000 2.378 101 V HA 0.504 4.624 4.120 0.000 0.000 0.288 101 V C 0.253 176.421 176.094 0.122 0.000 1.016 101 V CA -0.937 61.434 62.300 0.117 0.000 0.840 101 V CB 1.102 32.989 31.823 0.107 0.000 0.994 101 V HN 0.808 nan 8.190 nan 0.000 0.431 102 R N 2.341 122.905 120.500 0.106 0.000 2.720 102 R HA 0.598 4.938 4.340 0.000 0.000 0.272 102 R C -0.734 175.615 176.300 0.082 0.000 0.991 102 R CA -0.684 55.489 56.100 0.122 0.000 1.010 102 R CB 1.002 31.416 30.300 0.190 0.000 1.141 102 R HN 0.529 nan 8.270 nan 0.000 0.494 103 D N 0.658 121.107 120.400 0.081 0.000 2.689 103 D HA -0.162 4.478 4.640 0.000 0.000 0.237 103 D C -0.300 176.018 176.300 0.030 0.000 1.148 103 D CA 0.960 54.987 54.000 0.045 0.000 0.656 103 D CB -1.034 39.788 40.800 0.037 0.000 1.050 103 D HN 0.517 nan 8.370 nan 0.000 0.426 104 I N 0.672 121.265 120.570 0.038 0.000 2.556 104 I HA -0.042 4.128 4.170 0.000 0.000 0.284 104 I C 1.252 177.380 176.117 0.018 0.000 1.114 104 I CA 0.335 61.653 61.300 0.030 0.000 1.418 104 I CB 0.652 38.676 38.000 0.040 0.000 1.394 104 I HN -0.171 nan 8.210 nan 0.000 0.552 105 T N 8.038 122.597 114.554 0.008 0.000 2.853 105 T HA 0.257 4.607 4.350 0.000 0.000 0.298 105 T C -0.222 174.478 174.700 0.001 0.000 0.978 105 T CA 0.041 62.141 62.100 -0.001 0.000 1.152 105 T CB 0.211 69.074 68.868 -0.009 0.000 0.914 105 T HN 0.344 nan 8.240 nan 0.000 0.539 106 L N 4.957 126.180 121.223 -0.000 0.000 2.406 106 L HA 0.523 4.863 4.340 0.000 0.000 0.270 106 L C -0.308 176.554 176.870 -0.014 0.000 0.982 106 L CA -0.546 54.293 54.840 -0.001 0.000 0.843 106 L CB 1.295 43.362 42.059 0.013 0.000 1.225 106 L HN 0.701 nan 8.230 nan 0.000 0.412 107 T N 0.499 115.035 114.554 -0.029 0.000 2.809 107 T HA 0.530 4.880 4.350 0.000 0.000 0.296 107 T C -0.219 174.443 174.700 -0.064 0.000 1.015 107 T CA -0.497 61.576 62.100 -0.045 0.000 0.954 107 T CB 1.652 70.486 68.868 -0.056 0.000 0.950 107 T HN 0.469 nan 8.240 nan 0.000 0.450 108 S N 1.989 117.650 115.700 -0.065 0.000 2.694 108 S HA 0.884 5.354 4.470 0.000 0.000 0.286 108 S C -0.559 173.994 174.600 -0.079 0.000 1.080 108 S CA -0.535 57.621 58.200 -0.074 0.000 0.953 108 S CB 1.417 64.582 63.200 -0.059 0.000 1.313 108 S HN 0.860 nan 8.310 nan 0.000 0.555 109 T N 0.884 115.403 114.554 -0.059 0.000 3.041 109 T HA 0.372 4.722 4.350 0.000 0.000 0.321 109 T C -0.529 174.191 174.700 0.033 0.000 1.184 109 T CA -0.598 61.488 62.100 -0.024 0.000 1.050 109 T CB 0.437 69.273 68.868 -0.054 0.000 1.159 109 T HN 0.939 nan 8.240 nan 0.000 0.469 110 C N 2.704 122.083 119.300 0.132 0.000 2.601 110 C HA 0.460 4.920 4.460 0.000 0.000 0.409 110 C C 1.840 176.979 174.990 0.249 0.000 1.293 110 C CA -0.366 58.797 59.018 0.243 0.000 2.101 110 C CB -0.317 27.686 27.740 0.437 0.000 2.639 110 C HN 1.102 nan 8.230 nan 0.000 0.592 111 E N 0.794 121.077 120.200 0.140 0.000 2.358 111 E HA -0.157 4.193 4.350 0.000 0.000 0.195 111 E C 0.959 177.567 176.600 0.013 0.000 1.010 111 E CA 1.117 57.563 56.400 0.078 0.000 0.856 111 E CB -0.388 29.243 29.700 -0.114 0.000 0.795 111 E HN 0.953 nan 8.360 nan 0.000 0.504 112 H N 0.107 119.196 119.070 0.032 0.000 2.502 112 H HA 0.087 4.643 4.556 0.000 0.000 0.283 112 H C 0.714 175.625 175.328 -0.696 0.000 1.015 112 H CA 1.566 57.422 56.048 -0.319 0.000 1.298 112 H CB 0.189 29.704 29.762 -0.411 0.000 1.411 112 H HN 0.418 nan 8.280 nan 0.000 0.556 113 H N -2.441 116.796 119.070 0.277 0.000 3.770 113 H HA 0.070 4.626 4.556 0.000 0.000 0.264 113 H C -0.316 175.213 175.328 0.334 0.000 1.164 113 H CA -0.130 56.028 56.048 0.184 0.000 1.158 113 H CB 0.575 30.436 29.762 0.166 0.000 1.653 113 H HN 0.073 nan 8.280 nan 0.000 0.795 114 F N 1.342 121.395 119.950 0.170 0.000 3.074 114 F HA -0.198 4.329 4.527 0.000 0.000 0.287 114 F C -0.088 175.807 175.800 0.159 0.000 0.932 114 F CA -0.066 58.026 58.000 0.153 0.000 0.995 114 F CB -2.312 36.774 39.000 0.143 0.000 0.966 114 F HN -0.069 nan 8.300 nan 0.000 0.721 115 V N -0.379 119.742 119.914 0.345 0.000 2.732 115 V HA 0.428 4.548 4.120 0.000 0.000 0.310 115 V C 0.901 177.080 176.094 0.142 0.000 1.053 115 V CA -0.916 61.519 62.300 0.224 0.000 0.957 115 V CB 2.118 34.075 31.823 0.223 0.000 1.018 115 V HN 0.244 nan 8.190 nan 0.000 0.452 116 T N 5.213 119.810 114.554 0.073 0.000 2.933 116 T HA 0.196 4.546 4.350 0.000 0.000 0.306 116 T C -0.145 174.626 174.700 0.119 0.000 1.045 116 T CA 0.806 62.918 62.100 0.020 0.000 1.143 116 T CB -0.235 68.548 68.868 -0.141 0.000 1.003 116 T HN 0.340 nan 8.240 nan 0.000 0.540 117 I N 2.880 123.464 120.570 0.023 0.000 2.465 117 I HA 0.338 4.508 4.170 0.000 0.000 0.291 117 I C -0.489 175.630 176.117 0.005 0.000 1.014 117 I CA -0.710 60.555 61.300 -0.058 0.000 1.093 117 I CB 1.998 39.857 38.000 -0.235 0.000 1.267 117 I HN 0.536 nan 8.210 nan 0.000 0.431 118 D N 4.795 125.236 120.400 0.068 0.000 2.542 118 D HA 0.653 5.293 4.640 0.000 0.000 0.252 118 D C -0.379 175.947 176.300 0.044 0.000 1.222 118 D CA -0.050 53.993 54.000 0.073 0.000 0.895 118 D CB 1.654 42.555 40.800 0.168 0.000 1.207 118 D HN 0.700 nan 8.370 nan 0.000 0.558 119 G N 1.855 110.665 108.800 0.017 0.000 2.975 119 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 119 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 119 G C -1.258 173.647 174.900 0.009 0.000 1.334 119 G CA -0.705 44.405 45.100 0.017 0.000 0.843 119 G HN 0.271 nan 8.290 nan 0.000 0.548 120 K N -0.883 119.524 120.400 0.012 0.000 2.468 120 K HA 0.740 5.060 4.320 0.000 0.000 0.252 120 K C -0.676 175.941 176.600 0.027 0.000 0.932 120 K CA -0.214 56.080 56.287 0.012 0.000 0.794 120 K CB 2.174 34.672 32.500 -0.003 0.000 1.241 120 K HN 0.846 nan 8.250 nan 0.000 0.428 121 A N 1.495 124.337 122.820 0.037 0.000 2.356 121 A HA 0.780 5.100 4.320 0.000 0.000 0.323 121 A C -0.953 176.674 177.584 0.072 0.000 1.119 121 A CA -0.548 51.521 52.037 0.054 0.000 0.790 121 A CB 1.424 20.457 19.000 0.054 0.000 1.273 121 A HN 0.534 nan 8.150 nan 0.000 0.452 122 T N 1.435 116.048 114.554 0.098 0.000 2.847 122 T HA 0.548 4.898 4.350 0.000 0.000 0.291 122 T C -0.891 173.928 174.700 0.199 0.000 0.998 122 T CA -0.202 61.986 62.100 0.147 0.000 0.967 122 T CB 0.949 69.891 68.868 0.124 0.000 0.954 122 T HN 0.506 nan 8.240 nan 0.000 0.441 123 V N 2.457 122.469 119.914 0.162 0.000 2.680 123 V HA 0.962 5.082 4.120 0.000 0.000 0.309 123 V C -0.209 175.947 176.094 0.103 0.000 1.052 123 V CA -0.789 61.565 62.300 0.089 0.000 0.908 123 V CB 1.745 33.598 31.823 0.050 0.000 1.001 123 V HN 1.054 nan 8.190 nan 0.000 0.431 124 A N 3.909 126.683 122.820 -0.077 0.000 2.539 124 A HA 1.027 5.347 4.320 0.000 0.000 0.296 124 A C -1.591 175.977 177.584 -0.027 0.000 1.073 124 A CA -0.584 51.433 52.037 -0.034 0.000 0.700 124 A CB 2.122 21.065 19.000 -0.095 0.000 1.296 124 A HN 1.589 nan 8.150 nan 0.000 0.405 125 Y N -1.275 119.039 120.300 0.024 0.000 2.592 125 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 125 Y C -1.626 174.407 175.900 0.222 0.000 1.136 125 Y CA -1.639 56.556 58.100 0.158 0.000 1.042 125 Y CB 0.713 39.211 38.460 0.063 0.000 1.325 125 Y HN 0.518 nan 8.280 nan 0.000 0.457 126 I N 4.261 124.921 120.570 0.151 0.000 2.306 126 I HA 0.385 4.555 4.170 0.000 0.000 0.288 126 I C -2.404 173.699 176.117 -0.023 0.000 1.036 126 I CA -2.101 59.160 61.300 -0.065 0.000 1.221 126 I CB 1.359 39.324 38.000 -0.059 0.000 1.385 126 I HN 0.395 nan 8.210 nan 0.000 0.472 127 P HA -0.004 nan 4.420 nan 0.000 0.264 127 P C -0.087 177.256 177.300 0.072 0.000 1.179 127 P CA 0.172 63.301 63.100 0.048 0.000 0.763 127 P CB 1.157 32.833 31.700 -0.040 0.000 0.806 128 K N 1.923 122.394 120.400 0.118 0.000 3.533 128 K HA 0.087 4.407 4.320 0.000 0.000 0.215 128 K C 0.777 177.412 176.600 0.058 0.000 1.143 128 K CA 0.019 56.348 56.287 0.070 0.000 1.479 128 K CB 0.024 32.567 32.500 0.071 0.000 2.075 128 K HN 0.212 nan 8.250 nan 0.000 0.476 129 D N 0.373 120.809 120.400 0.059 0.000 2.324 129 D HA 0.045 4.685 4.640 0.000 0.000 0.212 129 D C 0.123 176.456 176.300 0.055 0.000 0.984 129 D CA 0.403 54.431 54.000 0.046 0.000 0.885 129 D CB 0.636 41.456 40.800 0.034 0.000 0.996 129 D HN 0.241 nan 8.370 nan 0.000 0.505 130 S N -0.144 115.600 115.700 0.074 0.000 2.621 130 S HA 0.631 5.101 4.470 0.000 0.000 0.302 130 S C -0.353 174.326 174.600 0.131 0.000 1.093 130 S CA -0.823 57.425 58.200 0.078 0.000 1.017 130 S CB 2.870 66.104 63.200 0.056 0.000 1.077 130 S HN -0.149 nan 8.310 nan 0.000 0.517 131 V N 2.323 122.310 119.914 0.122 0.000 2.407 131 V HA 0.417 4.537 4.120 0.000 0.000 0.291 131 V C -0.252 175.922 176.094 0.134 0.000 1.018 131 V CA -0.742 61.667 62.300 0.182 0.000 0.842 131 V CB 1.339 33.239 31.823 0.129 0.000 0.996 131 V HN 0.956 nan 8.190 nan 0.000 0.426 132 I N 4.140 124.791 120.570 0.135 0.000 2.638 132 I HA 0.483 4.653 4.170 0.000 0.000 0.286 132 I C 1.133 177.290 176.117 0.068 0.000 1.088 132 I CA 0.214 61.539 61.300 0.041 0.000 1.397 132 I CB 1.022 38.974 38.000 -0.079 0.000 1.414 132 I HN 0.715 nan 8.210 nan 0.000 0.566 133 G N 6.538 115.359 108.800 0.035 0.000 2.365 133 G HA2 0.176 4.136 3.960 0.000 0.000 0.249 133 G HA3 0.176 4.136 3.960 0.000 0.000 0.249 133 G C 0.804 175.726 174.900 0.036 0.000 1.288 133 G CA -0.445 44.676 45.100 0.035 0.000 0.887 133 G HN 0.807 nan 8.290 nan 0.000 0.524 134 L N 2.455 123.709 121.223 0.051 0.000 1.978 134 L HA -0.257 4.083 4.340 0.000 0.000 0.218 134 L C 3.288 180.175 176.870 0.028 0.000 1.075 134 L CA 2.165 57.037 54.840 0.054 0.000 0.767 134 L CB -0.633 41.457 42.059 0.052 0.000 0.890 134 L HN 0.735 nan 8.230 nan 0.000 0.434 135 S N -0.531 115.178 115.700 0.014 0.000 2.420 135 S HA -0.217 4.253 4.470 0.000 0.000 0.237 135 S C 2.001 176.591 174.600 -0.016 0.000 1.023 135 S CA 1.082 59.281 58.200 -0.001 0.000 0.991 135 S CB -0.253 62.944 63.200 -0.006 0.000 0.792 135 S HN 0.275 nan 8.310 nan 0.000 0.488 136 K N 1.626 122.014 120.400 -0.021 0.000 2.009 136 K HA 0.057 4.377 4.320 0.000 0.000 0.210 136 K C 2.099 178.669 176.600 -0.049 0.000 1.049 136 K CA 1.589 57.847 56.287 -0.048 0.000 0.929 136 K CB -1.094 31.379 32.500 -0.045 0.000 0.714 136 K HN 0.535 nan 8.250 nan 0.000 0.440 137 I N 1.900 122.455 120.570 -0.026 0.000 2.145 137 I HA -0.374 3.796 4.170 0.000 0.000 0.244 137 I C 2.117 178.236 176.117 0.002 0.000 1.075 137 I CA 1.332 62.624 61.300 -0.012 0.000 1.332 137 I CB -0.465 37.541 38.000 0.010 0.000 1.033 137 I HN 0.261 nan 8.210 nan 0.000 0.410 138 N N 0.892 119.594 118.700 0.004 0.000 2.036 138 N HA -0.212 4.528 4.740 0.000 0.000 0.195 138 N C 1.959 177.463 175.510 -0.009 0.000 1.037 138 N CA 1.558 54.611 53.050 0.005 0.000 0.855 138 N CB -0.304 38.183 38.487 0.001 0.000 1.033 138 N HN 0.443 nan 8.380 nan 0.000 0.423 139 R N 0.753 121.228 120.500 -0.041 0.000 2.091 139 R HA -0.046 4.294 4.340 0.000 0.000 0.238 139 R C 2.389 178.630 176.300 -0.097 0.000 1.136 139 R CA 0.901 56.953 56.100 -0.080 0.000 0.959 139 R CB -0.438 29.785 30.300 -0.127 0.000 0.856 139 R HN 0.277 nan 8.270 nan 0.000 0.437 140 I N 0.405 120.918 120.570 -0.095 0.000 2.127 140 I HA -0.288 3.882 4.170 0.000 0.000 0.241 140 I C 2.367 178.601 176.117 0.196 0.000 1.075 140 I CA 1.285 62.564 61.300 -0.036 0.000 1.334 140 I CB -0.323 37.703 38.000 0.043 0.000 1.040 140 I HN -0.038 nan 8.210 nan 0.000 0.405 141 V N 0.258 120.261 119.914 0.148 0.000 2.282 141 V HA -0.323 3.797 4.120 0.000 0.000 0.249 141 V C 2.488 178.665 176.094 0.138 0.000 1.057 141 V CA 1.772 64.172 62.300 0.168 0.000 1.032 141 V CB -0.728 31.149 31.823 0.089 0.000 0.645 141 V HN 0.471 nan 8.190 nan 0.000 0.447 142 Q N -1.229 118.610 119.800 0.065 0.000 2.226 142 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 142 Q C 2.044 178.043 176.000 -0.000 0.000 0.975 142 Q CA 1.660 57.474 55.803 0.019 0.000 0.866 142 Q CB -0.481 28.250 28.738 -0.012 0.000 0.915 142 Q HN 0.717 nan 8.270 nan 0.000 0.440 143 F N 0.406 120.256 119.950 -0.167 0.000 2.046 143 F HA -0.237 4.290 4.527 0.000 0.000 0.297 143 F C 1.706 177.277 175.800 -0.381 0.000 1.123 143 F CA 1.437 59.234 58.000 -0.338 0.000 1.199 143 F CB -0.461 38.210 39.000 -0.548 0.000 0.972 143 F HN -0.040 nan 8.300 nan 0.000 0.474 144 F N 0.373 120.286 119.950 -0.062 0.000 2.407 144 F HA 0.047 4.574 4.527 0.000 0.000 0.299 144 F C 2.423 178.128 175.800 -0.158 0.000 1.097 144 F CA 0.840 58.743 58.000 -0.161 0.000 1.422 144 F CB -1.137 37.897 39.000 0.055 0.000 1.067 144 F HN 0.098 nan 8.300 nan 0.000 0.539 145 A N -1.000 121.830 122.820 0.015 0.000 2.119 145 A HA -0.046 4.274 4.320 0.000 0.000 0.216 145 A C 1.573 179.096 177.584 -0.101 0.000 1.152 145 A CA 0.540 52.566 52.037 -0.019 0.000 0.708 145 A CB -0.299 18.700 19.000 -0.001 0.000 0.805 145 A HN 0.159 nan 8.150 nan 0.000 0.460 146 Q N 0.863 120.548 119.800 -0.191 0.000 2.642 146 Q HA 0.217 4.557 4.340 0.000 0.000 0.319 146 Q C -0.625 175.258 176.000 -0.195 0.000 1.030 146 Q CA 0.383 56.060 55.803 -0.210 0.000 0.943 146 Q CB -0.287 28.295 28.738 -0.259 0.000 1.323 146 Q HN 0.588 nan 8.270 nan 0.000 0.419 147 R N 0.026 120.452 120.500 -0.124 0.000 2.707 147 R HA 0.442 4.782 4.340 0.000 0.000 0.272 147 R C -2.840 173.406 176.300 -0.090 0.000 1.011 147 R CA -2.167 53.866 56.100 -0.113 0.000 0.893 147 R CB 1.418 31.598 30.300 -0.199 0.000 1.233 147 R HN -0.065 nan 8.270 nan 0.000 0.464 148 P HA 0.009 nan 4.420 nan 0.000 0.267 148 P C -0.858 176.359 177.300 -0.139 0.000 1.209 148 P CA 0.173 63.095 63.100 -0.297 0.000 0.763 148 P CB 0.709 32.061 31.700 -0.579 0.000 0.816 149 Q N 1.359 121.127 119.800 -0.054 0.000 2.552 149 Q HA 0.635 4.975 4.340 0.000 0.000 0.289 149 Q C -1.159 174.874 176.000 0.056 0.000 1.097 149 Q CA -0.971 54.830 55.803 -0.004 0.000 0.812 149 Q CB 2.700 31.445 28.738 0.012 0.000 1.460 149 Q HN 0.112 nan 8.270 nan 0.000 0.452 150 V N 1.655 121.619 119.914 0.082 0.000 2.525 150 V HA 0.085 4.205 4.120 0.000 0.000 0.299 150 V C 1.066 177.247 176.094 0.145 0.000 1.034 150 V CA -0.099 62.297 62.300 0.160 0.000 0.863 150 V CB 1.804 33.707 31.823 0.133 0.000 0.999 150 V HN 0.802 nan 8.190 nan 0.000 0.423 151 Q N 2.892 122.816 119.800 0.207 0.000 2.082 151 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 151 Q C 1.514 177.578 176.000 0.106 0.000 1.002 151 Q CA 2.860 58.763 55.803 0.166 0.000 0.868 151 Q CB 0.205 29.090 28.738 0.246 0.000 0.931 151 Q HN 0.902 nan 8.270 nan 0.000 0.414 152 E N -0.286 119.972 120.200 0.096 0.000 2.219 152 E HA -0.223 4.127 4.350 0.000 0.000 0.198 152 E C 1.806 178.436 176.600 0.049 0.000 0.998 152 E CA 1.375 57.814 56.400 0.065 0.000 0.818 152 E CB -0.143 29.592 29.700 0.058 0.000 0.741 152 E HN 0.284 nan 8.360 nan 0.000 0.477 153 R N 0.062 120.594 120.500 0.054 0.000 2.075 153 R HA -0.017 4.323 4.340 0.000 0.000 0.220 153 R C 2.175 178.490 176.300 0.025 0.000 1.118 153 R CA 0.476 56.598 56.100 0.037 0.000 0.986 153 R CB -0.247 30.078 30.300 0.043 0.000 0.884 153 R HN 0.215 nan 8.270 nan 0.000 0.439 154 L N 1.421 122.669 121.223 0.043 0.000 2.051 154 L HA -0.189 4.151 4.340 0.000 0.000 0.214 154 L C 1.770 178.643 176.870 0.005 0.000 1.076 154 L CA 2.282 57.149 54.840 0.044 0.000 0.758 154 L CB -0.979 41.118 42.059 0.063 0.000 0.890 154 L HN 0.207 nan 8.230 nan 0.000 0.433 155 T N -0.644 113.919 114.554 0.015 0.000 2.708 155 T HA -0.191 4.159 4.350 0.000 0.000 0.266 155 T C 1.836 176.516 174.700 -0.034 0.000 1.037 155 T CA 1.564 63.666 62.100 0.003 0.000 1.146 155 T CB -0.250 68.633 68.868 0.025 0.000 0.865 155 T HN 0.434 nan 8.240 nan 0.000 0.435 156 Q N 1.023 120.804 119.800 -0.031 0.000 2.084 156 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 156 Q C 2.543 178.480 176.000 -0.105 0.000 0.978 156 Q CA 1.328 57.103 55.803 -0.047 0.000 0.844 156 Q CB -0.300 28.426 28.738 -0.020 0.000 0.898 156 Q HN 0.685 nan 8.270 nan 0.000 0.426 157 Q N 0.199 119.906 119.800 -0.154 0.000 2.020 157 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 157 Q C 2.280 177.967 176.000 -0.521 0.000 0.982 157 Q CA 1.062 56.659 55.803 -0.345 0.000 0.838 157 Q CB -0.232 28.261 28.738 -0.408 0.000 0.899 157 Q HN 0.378 nan 8.270 nan 0.000 0.423 158 I N 0.777 121.097 120.570 -0.416 0.000 2.248 158 I HA -0.293 3.877 4.170 0.000 0.000 0.248 158 I C 2.374 178.391 176.117 -0.167 0.000 1.107 158 I CA 0.711 61.848 61.300 -0.272 0.000 1.373 158 I CB -0.300 37.651 38.000 -0.081 0.000 1.055 158 I HN 0.210 nan 8.210 nan 0.000 0.418 159 L N 0.885 122.025 121.223 -0.139 0.000 1.988 159 L HA -0.182 4.158 4.340 0.000 0.000 0.207 159 L C 2.363 179.183 176.870 -0.084 0.000 1.071 159 L CA 1.933 56.713 54.840 -0.099 0.000 0.744 159 L CB -0.493 41.518 42.059 -0.080 0.000 0.893 159 L HN 0.030 nan 8.230 nan 0.000 0.433 160 I N 0.509 121.026 120.570 -0.089 0.000 2.163 160 I HA -0.260 3.910 4.170 0.000 0.000 0.243 160 I C 2.779 178.872 176.117 -0.041 0.000 1.085 160 I CA 1.538 62.803 61.300 -0.057 0.000 1.347 160 I CB -2.154 35.816 38.000 -0.051 0.000 1.044 160 I HN 0.389 nan 8.210 nan 0.000 0.408 161 A N 0.833 123.613 122.820 -0.067 0.000 1.948 161 A HA -0.199 4.121 4.320 0.000 0.000 0.220 161 A C 2.461 180.084 177.584 0.065 0.000 1.177 161 A CA 1.630 53.697 52.037 0.050 0.000 0.636 161 A CB -0.868 18.193 19.000 0.101 0.000 0.815 161 A HN 0.430 nan 8.150 nan 0.000 0.449 162 L N -1.370 119.853 121.223 -0.000 0.000 2.095 162 L HA -0.174 4.166 4.340 0.000 0.000 0.204 162 L C 2.831 179.674 176.870 -0.044 0.000 1.080 162 L CA 1.220 56.041 54.840 -0.032 0.000 0.759 162 L CB -0.445 41.566 42.059 -0.080 0.000 0.914 162 L HN 0.466 nan 8.230 nan 0.000 0.439 163 Q N -0.915 118.867 119.800 -0.029 0.000 2.226 163 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 163 Q C 1.999 177.996 176.000 -0.005 0.000 0.975 163 Q CA 1.782 57.578 55.803 -0.011 0.000 0.866 163 Q CB -0.069 28.666 28.738 -0.004 0.000 0.915 163 Q HN 0.469 nan 8.270 nan 0.000 0.440 164 T N 0.656 115.208 114.554 -0.004 0.000 2.851 164 T HA 0.021 4.371 4.350 0.000 0.000 0.262 164 T C 1.698 176.398 174.700 0.001 0.000 1.043 164 T CA 0.606 62.705 62.100 -0.002 0.000 1.140 164 T CB 0.042 68.908 68.868 -0.003 0.000 0.872 164 T HN 0.177 nan 8.240 nan 0.000 0.446 165 L N 0.397 121.627 121.223 0.011 0.000 2.395 165 L HA 0.199 4.539 4.340 0.000 0.000 0.218 165 L C 1.900 178.762 176.870 -0.014 0.000 1.130 165 L CA 0.704 55.552 54.840 0.013 0.000 0.826 165 L CB -0.255 41.834 42.059 0.050 0.000 0.941 165 L HN 0.233 nan 8.230 nan 0.000 0.451 166 L N -0.902 120.300 121.223 -0.035 0.000 2.556 166 L HA 0.278 4.618 4.340 0.000 0.000 0.226 166 L C 1.276 178.157 176.870 0.019 0.000 1.089 166 L CA 0.403 55.222 54.840 -0.035 0.000 0.864 166 L CB -0.042 41.944 42.059 -0.120 0.000 1.067 166 L HN 0.360 nan 8.230 nan 0.000 0.477 167 G N 1.694 110.503 108.800 0.015 0.000 2.225 167 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 167 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 167 G C 0.010 174.934 174.900 0.040 0.000 1.060 167 G CA 0.448 45.562 45.100 0.024 0.000 0.833 167 G HN 0.338 nan 8.290 nan 0.000 0.498 168 T N -1.888 112.696 114.554 0.050 0.000 2.889 168 T HA 0.518 4.868 4.350 0.000 0.000 0.315 168 T C 0.463 175.202 174.700 0.065 0.000 1.291 168 T CA -0.692 61.449 62.100 0.068 0.000 1.028 168 T CB 1.626 70.564 68.868 0.117 0.000 1.235 168 T HN -0.055 nan 8.240 nan 0.000 0.491 169 N N 0.919 119.657 118.700 0.063 0.000 2.422 169 N HA 0.040 4.780 4.740 0.000 0.000 0.181 169 N C 0.193 175.772 175.510 0.115 0.000 1.080 169 N CA 0.075 53.163 53.050 0.063 0.000 0.893 169 N CB -0.011 38.502 38.487 0.044 0.000 0.973 169 N HN 0.441 nan 8.380 nan 0.000 0.456 170 N N 1.078 119.868 118.700 0.151 0.000 3.027 170 N HA 0.039 4.779 4.740 0.000 0.000 0.309 170 N C -0.784 174.993 175.510 0.445 0.000 1.222 170 N CA 0.244 53.462 53.050 0.280 0.000 1.187 170 N CB 0.282 38.849 38.487 0.134 0.000 1.458 170 N HN -0.086 nan 8.380 nan 0.000 0.535 171 V N -0.184 119.884 119.914 0.257 0.000 2.962 171 V HA 0.862 4.982 4.120 0.000 0.000 0.313 171 V C -0.355 175.490 176.094 -0.414 0.000 1.099 171 V CA -1.063 61.216 62.300 -0.036 0.000 0.971 171 V CB 2.116 33.922 31.823 -0.027 0.000 1.028 171 V HN 0.400 nan 8.190 nan 0.000 0.430 172 A N 2.749 125.082 122.820 -0.813 0.000 2.515 172 A HA 0.957 5.277 4.320 0.000 0.000 0.298 172 A C -1.582 175.647 177.584 -0.592 0.000 1.059 172 A CA -0.575 50.858 52.037 -1.006 0.000 0.698 172 A CB 2.176 19.815 19.000 -2.269 0.000 1.289 172 A HN 0.795 nan 8.150 nan 0.000 0.404 173 V N 0.664 120.419 119.914 -0.266 0.000 2.808 173 V HA 0.775 4.895 4.120 0.000 0.000 0.308 173 V C -0.229 175.939 176.094 0.124 0.000 1.099 173 V CA -0.447 61.837 62.300 -0.025 0.000 0.920 173 V CB 1.991 33.791 31.823 -0.039 0.000 1.014 173 V HN 1.049 nan 8.190 nan 0.000 0.425 174 S N 4.485 120.295 115.700 0.184 0.000 2.547 174 S HA 0.847 5.317 4.470 0.000 0.000 0.281 174 S C -1.283 173.368 174.600 0.085 0.000 1.118 174 S CA -0.434 57.851 58.200 0.141 0.000 0.947 174 S CB 1.198 64.479 63.200 0.135 0.000 1.053 174 S HN 0.579 nan 8.310 nan 0.000 0.482 175 I N 3.022 123.631 120.570 0.064 0.000 2.533 175 I HA 0.400 4.570 4.170 0.000 0.000 0.290 175 I C -1.378 174.769 176.117 0.051 0.000 1.056 175 I CA -0.577 60.756 61.300 0.055 0.000 1.057 175 I CB 2.248 40.284 38.000 0.060 0.000 1.240 175 I HN 0.644 nan 8.210 nan 0.000 0.423 176 D N 5.594 126.020 120.400 0.042 0.000 2.542 176 D HA 0.743 5.383 4.640 0.000 0.000 0.252 176 D C -1.096 175.233 176.300 0.047 0.000 1.222 176 D CA -0.103 53.921 54.000 0.040 0.000 0.895 176 D CB 1.435 42.246 40.800 0.018 0.000 1.207 176 D HN 0.670 nan 8.370 nan 0.000 0.558 177 A N 2.430 125.297 122.820 0.078 0.000 2.569 177 A HA 0.752 5.072 4.320 0.000 0.000 0.290 177 A C -1.482 176.178 177.584 0.128 0.000 1.136 177 A CA -0.693 51.392 52.037 0.080 0.000 0.710 177 A CB 1.826 20.857 19.000 0.051 0.000 1.303 177 A HN 0.387 nan 8.150 nan 0.000 0.413 178 V N 1.778 121.746 119.914 0.091 0.000 2.448 178 V HA 0.356 4.476 4.120 0.000 0.000 0.295 178 V C -0.720 175.425 176.094 0.085 0.000 1.025 178 V CA -0.422 61.915 62.300 0.062 0.000 0.859 178 V CB 1.327 33.102 31.823 -0.079 0.000 0.988 178 V HN 0.851 nan 8.190 nan 0.000 0.431 179 H N 5.535 124.563 119.070 -0.071 0.000 2.640 179 H HA 0.196 4.752 4.556 0.000 0.000 0.297 179 H C -0.290 174.992 175.328 -0.076 0.000 1.073 179 H CA -0.261 55.788 56.048 0.001 0.000 1.305 179 H CB 1.141 30.921 29.762 0.030 0.000 1.404 179 H HN 0.660 nan 8.280 nan 0.000 0.459 180 Y N 1.105 121.456 120.300 0.085 0.000 2.639 180 Y HA -0.171 4.379 4.550 0.000 0.000 0.297 180 Y C 2.477 178.385 175.900 0.013 0.000 1.151 180 Y CA 0.564 58.689 58.100 0.041 0.000 1.335 180 Y CB -0.127 38.347 38.460 0.023 0.000 0.994 180 Y HN 0.688 nan 8.280 nan 0.000 0.548 181 C N -3.564 115.802 119.300 0.110 0.000 2.618 181 C HA 0.210 4.670 4.460 0.000 0.000 0.264 181 C C 1.837 176.765 174.990 -0.103 0.000 1.334 181 C CA -0.108 58.861 59.018 -0.081 0.000 1.731 181 C CB -1.231 26.383 27.740 -0.210 0.000 1.852 181 C HN 0.231 nan 8.230 nan 0.000 0.566 182 V N 0.475 120.368 119.914 -0.035 0.000 3.379 182 V HA 0.089 4.209 4.120 0.000 0.000 0.249 182 V C 2.628 178.678 176.094 -0.074 0.000 1.184 182 V CA 1.374 63.636 62.300 -0.062 0.000 1.106 182 V CB -0.264 31.521 31.823 -0.064 0.000 0.826 182 V HN 0.565 nan 8.190 nan 0.000 0.465 183 K N 0.953 121.293 120.400 -0.100 0.000 2.141 183 K HA 0.155 4.475 4.320 0.000 0.000 0.202 183 K C 1.782 178.357 176.600 -0.042 0.000 1.045 183 K CA 1.107 57.318 56.287 -0.127 0.000 0.971 183 K CB 0.038 32.345 32.500 -0.322 0.000 0.795 183 K HN 0.352 nan 8.250 nan 0.000 0.459 184 A N 1.544 124.382 122.820 0.030 0.000 2.307 184 A HA 0.102 4.422 4.320 0.000 0.000 0.218 184 A C 0.471 178.079 177.584 0.039 0.000 1.228 184 A CA -0.237 51.850 52.037 0.083 0.000 0.857 184 A CB 0.005 19.125 19.000 0.199 0.000 0.897 184 A HN 0.303 nan 8.150 nan 0.000 0.495 185 R N -2.460 118.040 120.500 0.000 0.000 2.728 185 R HA 0.466 4.806 4.340 0.000 0.000 0.274 185 R C 0.433 176.709 176.300 -0.040 0.000 1.030 185 R CA 0.430 56.520 56.100 -0.017 0.000 0.876 185 R CB -0.215 30.070 30.300 -0.026 0.000 1.259 185 R HN 1.245 nan 8.270 nan 0.000 0.468 186 G N 1.972 110.754 108.800 -0.030 0.000 2.536 186 G HA2 -0.373 3.587 3.960 0.000 0.000 0.280 186 G HA3 -0.373 3.587 3.960 0.000 0.000 0.280 186 G C 0.679 175.565 174.900 -0.024 0.000 1.152 186 G CA 0.457 45.539 45.100 -0.030 0.000 0.970 186 G HN 0.729 nan 8.290 nan 0.000 0.549 187 I N 2.592 123.144 120.570 -0.031 0.000 2.756 187 I HA 0.104 4.274 4.170 0.000 0.000 0.262 187 I C 1.651 177.752 176.117 -0.028 0.000 1.225 187 I CA 1.631 62.914 61.300 -0.028 0.000 1.472 187 I CB -0.527 37.453 38.000 -0.034 0.000 1.094 187 I HN 0.530 nan 8.210 nan 0.000 0.454 188 R N 1.417 121.898 120.500 -0.031 0.000 3.251 188 R HA -0.215 4.125 4.340 0.000 0.000 0.249 188 R C -0.323 175.957 176.300 -0.034 0.000 0.949 188 R CA 0.736 56.819 56.100 -0.028 0.000 0.645 188 R CB -2.152 28.139 30.300 -0.014 0.000 1.065 188 R HN 0.427 nan 8.270 nan 0.000 0.452 189 D N 0.002 120.374 120.400 -0.047 0.000 2.380 189 D HA 0.283 4.923 4.640 0.000 0.000 0.230 189 D C 0.940 177.201 176.300 -0.065 0.000 1.154 189 D CA 0.366 54.336 54.000 -0.049 0.000 0.859 189 D CB 1.042 41.811 40.800 -0.052 0.000 1.045 189 D HN 0.372 nan 8.370 nan 0.000 0.495 190 A N 2.840 125.629 122.820 -0.052 0.000 2.167 190 A HA -0.063 4.257 4.320 0.000 0.000 0.214 190 A C 1.751 179.302 177.584 -0.055 0.000 1.151 190 A CA 1.448 53.451 52.037 -0.057 0.000 0.735 190 A CB -0.105 18.878 19.000 -0.030 0.000 0.802 190 A HN 0.606 nan 8.150 nan 0.000 0.467 191 T N -3.197 111.330 114.554 -0.046 0.000 2.969 191 T HA 0.154 4.504 4.350 0.000 0.000 0.250 191 T C 1.027 175.705 174.700 -0.037 0.000 1.021 191 T CA 0.631 62.709 62.100 -0.035 0.000 1.003 191 T CB -0.627 68.227 68.868 -0.023 0.000 1.040 191 T HN 0.440 nan 8.240 nan 0.000 0.492 192 S N 1.436 117.109 115.700 -0.046 0.000 2.593 192 S HA 0.737 5.207 4.470 0.000 0.000 0.269 192 S C -0.014 174.562 174.600 -0.039 0.000 1.334 192 S CA -0.427 57.748 58.200 -0.041 0.000 1.015 192 S CB 1.017 64.187 63.200 -0.050 0.000 0.912 192 S HN 0.999 nan 8.310 nan 0.000 0.541 193 A N 1.139 123.945 122.820 -0.024 0.000 2.587 193 A HA 0.762 5.082 4.320 0.000 0.000 0.293 193 A C -0.389 177.195 177.584 -0.000 0.000 1.087 193 A CA -0.923 51.114 52.037 0.001 0.000 0.692 193 A CB 1.380 20.388 19.000 0.013 0.000 1.291 193 A HN 0.817 nan 8.150 nan 0.000 0.407 194 T N 1.315 115.886 114.554 0.029 0.000 2.885 194 T HA 0.746 5.096 4.350 0.000 0.000 0.285 194 T C -0.534 174.191 174.700 0.043 0.000 1.019 194 T CA -0.349 61.759 62.100 0.013 0.000 1.010 194 T CB 1.629 70.480 68.868 -0.029 0.000 1.022 194 T HN 0.661 nan 8.240 nan 0.000 0.466 195 T N 2.400 116.970 114.554 0.026 0.000 2.879 195 T HA 0.693 5.043 4.350 0.000 0.000 0.290 195 T C -0.269 174.452 174.700 0.035 0.000 0.993 195 T CA -0.908 61.210 62.100 0.031 0.000 0.975 195 T CB 1.477 70.352 68.868 0.013 0.000 0.981 195 T HN 0.796 nan 8.240 nan 0.000 0.439 196 T N -0.614 113.970 114.554 0.049 0.000 2.893 196 T HA 0.875 5.225 4.350 0.000 0.000 0.291 196 T C -0.430 174.305 174.700 0.058 0.000 1.028 196 T CA -0.971 61.160 62.100 0.051 0.000 0.995 196 T CB 1.985 70.888 68.868 0.058 0.000 1.051 196 T HN 0.744 nan 8.240 nan 0.000 0.470 197 T N -1.207 113.384 114.554 0.061 0.000 2.956 197 T HA 0.677 5.027 4.350 0.000 0.000 0.312 197 T C -1.091 173.646 174.700 0.062 0.000 1.151 197 T CA -0.656 61.493 62.100 0.082 0.000 1.024 197 T CB 1.761 70.705 68.868 0.127 0.000 1.140 197 T HN 0.619 nan 8.240 nan 0.000 0.473 198 S N 2.204 117.927 115.700 0.037 0.000 2.502 198 S HA 0.730 5.200 4.470 0.000 0.000 0.304 198 S C -0.857 173.725 174.600 -0.031 0.000 1.097 198 S CA -0.777 57.427 58.200 0.006 0.000 1.045 198 S CB 0.709 63.900 63.200 -0.015 0.000 1.019 198 S HN 0.689 nan 8.310 nan 0.000 0.481 199 L N 2.569 123.792 121.223 -0.001 0.000 2.362 199 L HA 0.753 5.093 4.340 0.000 0.000 0.275 199 L C 0.579 177.473 176.870 0.039 0.000 0.998 199 L CA -0.644 54.196 54.840 0.001 0.000 0.820 199 L CB 1.900 44.013 42.059 0.089 0.000 1.270 199 L HN 0.742 nan 8.230 nan 0.000 0.415 200 G N 0.486 109.323 108.800 0.061 0.000 2.537 200 G HA2 0.606 4.566 3.960 0.000 0.000 0.323 200 G HA3 0.606 4.566 3.960 0.000 0.000 0.323 200 G C 0.346 175.338 174.900 0.153 0.000 1.207 200 G CA -0.023 45.129 45.100 0.087 0.000 0.976 200 G HN 0.886 nan 8.290 nan 0.000 0.487 201 G N -0.440 108.414 108.800 0.090 0.000 2.684 201 G HA2 -0.334 3.626 3.960 0.000 0.000 0.332 201 G HA3 -0.334 3.626 3.960 0.000 0.000 0.332 201 G C 1.398 176.314 174.900 0.027 0.000 1.306 201 G CA 0.860 45.994 45.100 0.057 0.000 1.002 201 G HN 1.005 nan 8.290 nan 0.000 0.545 202 L N -0.386 120.804 121.223 -0.055 0.000 2.201 202 L HA 0.058 4.398 4.340 0.000 0.000 0.212 202 L C 2.823 179.604 176.870 -0.148 0.000 1.105 202 L CA 1.051 55.806 54.840 -0.142 0.000 0.775 202 L CB -0.409 41.498 42.059 -0.254 0.000 0.913 202 L HN 0.385 nan 8.230 nan 0.000 0.440 203 F N 0.196 120.130 119.950 -0.027 0.000 2.408 203 F HA -0.171 4.356 4.527 0.000 0.000 0.300 203 F C 2.496 178.297 175.800 0.001 0.000 1.090 203 F CA 1.286 59.271 58.000 -0.025 0.000 1.427 203 F CB -0.250 38.686 39.000 -0.106 0.000 1.070 203 F HN 0.002 nan 8.300 nan 0.000 0.549 204 K N -0.514 119.973 120.400 0.145 0.000 2.306 204 K HA -0.010 4.310 4.320 0.000 0.000 0.200 204 K C 2.193 178.816 176.600 0.038 0.000 1.083 204 K CA 0.944 57.286 56.287 0.092 0.000 0.959 204 K CB 0.107 32.652 32.500 0.075 0.000 0.994 204 K HN 0.193 nan 8.250 nan 0.000 0.492 205 S N -0.415 115.291 115.700 0.012 0.000 2.458 205 S HA 0.037 4.507 4.470 0.000 0.000 0.223 205 S C 0.982 175.560 174.600 -0.035 0.000 1.019 205 S CA -0.134 58.059 58.200 -0.012 0.000 0.937 205 S CB 0.232 63.424 63.200 -0.014 0.000 0.788 205 S HN 0.066 nan 8.310 nan 0.000 0.511 206 S N 1.512 117.180 115.700 -0.053 0.000 2.416 206 S HA 0.303 4.773 4.470 0.000 0.000 0.287 206 S C 0.897 175.446 174.600 -0.085 0.000 1.139 206 S CA -0.587 57.569 58.200 -0.073 0.000 1.058 206 S CB 1.126 64.266 63.200 -0.101 0.000 0.967 206 S HN 0.382 nan 8.310 nan 0.000 0.495 207 Q N 5.417 125.151 119.800 -0.109 0.000 2.030 207 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 207 Q C 1.786 177.655 176.000 -0.219 0.000 0.986 207 Q CA 2.804 58.483 55.803 -0.208 0.000 0.843 207 Q CB -0.624 28.002 28.738 -0.187 0.000 0.904 207 Q HN 0.936 nan 8.270 nan 0.000 0.420 208 N N -1.404 117.232 118.700 -0.107 0.000 2.025 208 N HA -0.167 4.573 4.740 0.000 0.000 0.194 208 N C 1.540 177.053 175.510 0.005 0.000 1.044 208 N CA 2.794 55.822 53.050 -0.037 0.000 0.851 208 N CB -0.882 37.589 38.487 -0.026 0.000 1.036 208 N HN 0.236 nan 8.380 nan 0.000 0.422 209 T N 0.093 114.627 114.554 -0.033 0.000 2.720 209 T HA -0.160 4.190 4.350 0.000 0.000 0.268 209 T C 1.792 176.560 174.700 0.114 0.000 1.037 209 T CA 1.286 63.364 62.100 -0.035 0.000 1.144 209 T CB -0.409 68.327 68.868 -0.220 0.000 0.864 209 T HN 0.329 nan 8.240 nan 0.000 0.444 210 R N 0.309 120.869 120.500 0.100 0.000 2.096 210 R HA -0.172 4.168 4.340 0.000 0.000 0.240 210 R C 2.180 178.696 176.300 0.359 0.000 1.139 210 R CA 1.930 58.175 56.100 0.241 0.000 0.952 210 R CB -0.397 29.956 30.300 0.089 0.000 0.854 210 R HN 0.631 nan 8.270 nan 0.000 0.436 211 H N -0.793 118.364 119.070 0.145 0.000 2.462 211 H HA -0.017 4.539 4.556 0.000 0.000 0.292 211 H C 1.904 177.295 175.328 0.105 0.000 1.049 211 H CA 0.808 56.918 56.048 0.104 0.000 1.334 211 H CB 0.266 30.065 29.762 0.060 0.000 1.404 211 H HN 0.441 nan 8.280 nan 0.000 0.544 212 E N 0.496 120.849 120.200 0.256 0.000 2.077 212 E HA -0.185 4.165 4.350 0.000 0.000 0.193 212 E C 1.688 178.424 176.600 0.227 0.000 0.989 212 E CA 1.043 57.562 56.400 0.199 0.000 0.800 212 E CB -0.053 29.753 29.700 0.178 0.000 0.746 212 E HN 0.374 nan 8.360 nan 0.000 0.452 213 F N 1.004 121.080 119.950 0.210 0.000 2.206 213 F HA -0.039 4.488 4.527 0.000 0.000 0.298 213 F C 1.800 177.665 175.800 0.109 0.000 1.090 213 F CA 0.915 59.033 58.000 0.196 0.000 1.323 213 F CB -0.020 39.157 39.000 0.294 0.000 1.028 213 F HN -0.099 nan 8.300 nan 0.000 0.492 214 L N 0.102 121.261 121.223 -0.106 0.000 2.217 214 L HA -0.106 4.234 4.340 0.000 0.000 0.211 214 L C 2.672 179.403 176.870 -0.233 0.000 1.107 214 L CA 0.993 55.690 54.840 -0.238 0.000 0.783 214 L CB -0.555 41.510 42.059 0.011 0.000 0.919 214 L HN 0.103 nan 8.230 nan 0.000 0.442 215 R N 0.188 120.613 120.500 -0.125 0.000 2.148 215 R HA -0.100 4.240 4.340 0.000 0.000 0.223 215 R C 2.142 178.358 176.300 -0.140 0.000 1.088 215 R CA 1.115 57.152 56.100 -0.105 0.000 0.985 215 R CB 0.006 30.290 30.300 -0.027 0.000 0.880 215 R HN 0.317 nan 8.270 nan 0.000 0.451 216 A N 0.593 123.312 122.820 -0.169 0.000 1.935 216 A HA 0.099 4.419 4.320 0.000 0.000 0.214 216 A C 0.972 178.302 177.584 -0.422 0.000 1.178 216 A CA 0.180 52.140 52.037 -0.128 0.000 0.640 216 A CB -0.085 18.923 19.000 0.014 0.000 0.825 216 A HN 0.102 nan 8.150 nan 0.000 0.447 217 V N -0.191 119.416 119.914 -0.511 0.000 3.032 217 V HA 0.218 4.338 4.120 0.000 0.000 0.307 217 V C 0.972 176.784 176.094 -0.469 0.000 1.097 217 V CA 0.822 62.829 62.300 -0.488 0.000 1.191 217 V CB 0.174 31.711 31.823 -0.477 0.000 0.964 217 V HN 0.784 nan 8.190 nan 0.000 0.494 218 R N 2.202 122.486 120.500 -0.360 0.000 2.926 218 R HA -0.131 4.209 4.340 0.000 0.000 0.276 218 R C -0.679 175.463 176.300 -0.263 0.000 0.997 218 R CA 0.312 56.270 56.100 -0.236 0.000 0.652 218 R CB -2.347 27.850 30.300 -0.171 0.000 1.413 218 R HN 0.873 nan 8.270 nan 0.000 0.405 219 H N 2.487 121.560 119.070 0.005 0.000 2.556 219 H HA 0.118 4.674 4.556 0.000 0.000 0.240 219 H C 0.036 175.398 175.328 0.057 0.000 1.543 219 H CA -0.492 55.572 56.048 0.027 0.000 1.287 219 H CB 0.231 29.999 29.762 0.011 0.000 1.529 219 H HN 0.283 nan 8.280 nan 0.000 0.553 220 H N 4.316 123.429 119.070 0.071 0.000 3.440 220 H HA -0.084 4.472 4.556 0.000 0.000 0.232 220 H C -0.185 175.174 175.328 0.052 0.000 1.130 220 H CA 0.485 56.560 56.048 0.046 0.000 1.459 220 H CB -0.593 29.182 29.762 0.021 0.000 1.607 220 H HN 0.688 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.718 118.700 0.031 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.085 53.050 0.058 0.000 0.885 221 N CB 0.000 38.550 38.487 0.106 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667