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 3icl_1_B DATA FIRST_RESID 7 DATA SEQUENCE PNRQLFCDRL LQALAAHERD GNPVVLLFLD VDNFKSINDS LGHLVGDRLL DATA SEQUENCE RATAERIRTA VRDGDTVARI GGDKFTILLN GAKDTLNGAL VAQKILDGLA DATA SEQUENCE QPFVFGAQQI VISVSIGIAV SPADGETXEQ LLRNADTAXY HAKSRGKNNY DATA SEQUENCE QFFSP 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.277 177.300 -0.039 0.000 1.155 7 P CA 0.000 63.115 63.100 0.025 0.000 0.800 7 P CB 0.000 31.767 31.700 0.112 0.000 0.726 8 N N 0.680 119.313 118.700 -0.110 0.000 2.727 8 N HA 0.160 4.898 4.740 -0.003 0.000 0.252 8 N C 0.948 176.280 175.510 -0.296 0.000 1.283 8 N CA -0.083 52.833 53.050 -0.223 0.000 0.782 8 N CB 1.497 39.807 38.487 -0.296 0.000 1.199 8 N HN 0.319 nan 8.380 nan 0.000 0.520 9 R N 0.403 120.875 120.500 -0.045 0.000 2.237 9 R HA -0.013 4.325 4.340 -0.003 0.000 0.219 9 R C 0.805 177.116 176.300 0.018 0.000 1.080 9 R CA 0.660 56.818 56.100 0.097 0.000 0.995 9 R CB 0.106 30.466 30.300 0.101 0.000 0.875 9 R HN 0.313 nan 8.270 nan 0.000 0.462 10 Q N 0.883 120.640 119.800 -0.071 0.000 2.187 10 Q HA -0.019 4.319 4.340 -0.003 0.000 0.199 10 Q C 2.051 177.994 176.000 -0.095 0.000 0.957 10 Q CA 0.652 56.420 55.803 -0.058 0.000 0.857 10 Q CB -0.167 28.537 28.738 -0.057 0.000 0.929 10 Q HN 0.258 nan 8.270 nan 0.000 0.453 11 L N 0.022 121.111 121.223 -0.224 0.000 2.109 11 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 11 L C 1.801 178.564 176.870 -0.178 0.000 1.086 11 L CA 1.427 56.111 54.840 -0.261 0.000 0.760 11 L CB -0.530 41.276 42.059 -0.422 0.000 0.910 11 L HN -0.038 nan 8.230 nan 0.000 0.437 12 F N -1.314 118.624 119.950 -0.020 0.000 2.293 12 F HA -0.138 4.387 4.527 -0.003 0.000 0.300 12 F C 2.612 178.403 175.800 -0.016 0.000 1.086 12 F CA 0.737 58.725 58.000 -0.021 0.000 1.375 12 F CB -1.654 37.335 39.000 -0.018 0.000 1.045 12 F HN 0.150 nan 8.300 nan 0.000 0.516 13 C N -0.074 119.310 119.300 0.139 0.000 2.466 13 C HA -0.121 4.337 4.460 -0.003 0.000 0.278 13 C C 2.337 177.357 174.990 0.049 0.000 1.288 13 C CA 0.710 59.776 59.018 0.080 0.000 1.722 13 C CB -0.810 26.960 27.740 0.049 0.000 2.017 13 C HN 0.356 nan 8.230 nan 0.000 0.488 14 D N 0.142 120.557 120.400 0.026 0.000 2.219 14 D HA -0.037 4.601 4.640 -0.003 0.000 0.205 14 D C 2.219 178.530 176.300 0.019 0.000 0.970 14 D CA 0.994 55.000 54.000 0.010 0.000 0.851 14 D CB -0.093 40.698 40.800 -0.015 0.000 0.943 14 D HN 0.580 nan 8.370 nan 0.000 0.488 15 R N -0.695 119.828 120.500 0.039 0.000 1.776 15 R HA 0.234 4.572 4.340 -0.003 0.000 0.146 15 R C 1.944 178.272 176.300 0.047 0.000 2.057 15 R CA -0.470 55.653 56.100 0.039 0.000 1.641 15 R CB -0.875 29.449 30.300 0.041 0.000 1.256 15 R HN -0.036 nan 8.270 nan 0.000 0.478 16 L N 1.808 123.074 121.223 0.072 0.000 1.989 16 L HA -0.114 4.224 4.340 -0.003 0.000 0.211 16 L C 2.088 178.983 176.870 0.042 0.000 1.071 16 L CA 1.735 56.604 54.840 0.049 0.000 0.749 16 L CB -0.602 41.479 42.059 0.036 0.000 0.890 16 L HN 0.270 nan 8.230 nan 0.000 0.431 17 L N -0.613 120.644 121.223 0.056 0.000 2.012 17 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 17 L C 2.702 179.593 176.870 0.035 0.000 1.073 17 L CA 1.735 56.601 54.840 0.042 0.000 0.748 17 L CB -1.007 41.086 42.059 0.057 0.000 0.891 17 L HN 0.488 nan 8.230 nan 0.000 0.431 18 Q N 0.609 120.430 119.800 0.036 0.000 2.167 18 Q HA -0.123 4.215 4.340 -0.003 0.000 0.202 18 Q C 2.076 178.089 176.000 0.021 0.000 0.970 18 Q CA 1.760 57.580 55.803 0.027 0.000 0.855 18 Q CB -0.729 28.022 28.738 0.023 0.000 0.911 18 Q HN 0.348 nan 8.270 nan 0.000 0.438 19 A N 1.109 123.942 122.820 0.022 0.000 1.930 19 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 19 A C 2.137 179.733 177.584 0.020 0.000 1.175 19 A CA 1.275 53.322 52.037 0.018 0.000 0.627 19 A CB -0.697 18.317 19.000 0.023 0.000 0.815 19 A HN 0.417 nan 8.150 nan 0.000 0.443 20 L N -1.010 120.227 121.223 0.023 0.000 2.465 20 L HA -0.067 4.272 4.340 -0.003 0.000 0.224 20 L C 2.599 179.485 176.870 0.027 0.000 1.145 20 L CA 0.643 55.496 54.840 0.021 0.000 0.834 20 L CB -0.284 41.784 42.059 0.015 0.000 0.944 20 L HN 0.446 nan 8.230 nan 0.000 0.451 21 A N -0.027 122.812 122.820 0.031 0.000 2.218 21 A HA 0.380 4.698 4.320 -0.003 0.000 0.209 21 A C 1.361 178.984 177.584 0.065 0.000 1.168 21 A CA 0.360 52.425 52.037 0.047 0.000 0.804 21 A CB -0.206 18.821 19.000 0.044 0.000 0.834 21 A HN 0.257 nan 8.150 nan 0.000 0.482 22 A N 0.452 123.288 122.820 0.027 0.000 2.448 22 A HA 0.511 4.829 4.320 -0.003 0.000 0.239 22 A C 0.202 177.801 177.584 0.025 0.000 1.080 22 A CA 0.480 52.500 52.037 -0.029 0.000 0.779 22 A CB -0.152 18.815 19.000 -0.056 0.000 1.026 22 A HN 0.955 nan 8.150 nan 0.000 0.499 23 H N -1.827 117.248 119.070 0.009 0.000 2.960 23 H HA 0.654 5.209 4.556 -0.003 0.000 0.338 23 H C -1.198 174.135 175.328 0.010 0.000 1.261 23 H CA -0.975 55.078 56.048 0.008 0.000 1.136 23 H CB 0.527 30.293 29.762 0.007 0.000 1.875 23 H HN 0.527 nan 8.280 nan 0.000 0.550 24 E N 1.561 121.885 120.200 0.208 0.000 2.070 24 E HA 0.156 4.504 4.350 -0.003 0.000 0.282 24 E C -0.316 176.405 176.600 0.202 0.000 1.104 24 E CA -0.780 55.700 56.400 0.132 0.000 0.876 24 E CB 0.525 30.280 29.700 0.092 0.000 1.055 24 E HN 0.205 nan 8.360 nan 0.000 0.401 25 R N 3.442 124.015 120.500 0.121 0.000 2.488 25 R HA 0.009 4.347 4.340 -0.003 0.000 0.306 25 R C -0.527 175.824 176.300 0.085 0.000 1.271 25 R CA -0.129 56.047 56.100 0.127 0.000 1.022 25 R CB -0.850 29.481 30.300 0.052 0.000 1.054 25 R HN 0.503 nan 8.270 nan 0.000 0.500 26 D N 1.049 121.500 120.400 0.086 0.000 3.146 26 D HA -0.130 4.509 4.640 -0.003 0.000 0.205 26 D C 1.438 177.760 176.300 0.038 0.000 1.060 26 D CA 2.283 56.313 54.000 0.051 0.000 0.765 26 D CB 0.371 41.193 40.800 0.036 0.000 1.160 26 D HN 0.744 nan 8.370 nan 0.000 0.523 27 G N 2.453 111.271 108.800 0.031 0.000 2.792 27 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.201 27 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.201 27 G C -0.121 174.793 174.900 0.024 0.000 1.322 27 G CA 0.037 45.151 45.100 0.024 0.000 0.910 27 G HN 0.774 nan 8.290 nan 0.000 0.535 28 N N 2.548 121.264 118.700 0.027 0.000 2.392 28 N HA 0.663 5.401 4.740 -0.003 0.000 0.283 28 N C -2.385 173.143 175.510 0.029 0.000 1.003 28 N CA -1.654 51.411 53.050 0.025 0.000 0.892 28 N CB 2.487 40.986 38.487 0.021 0.000 1.193 28 N HN 0.434 nan 8.380 nan 0.000 0.487 29 P HA 0.094 nan 4.420 nan 0.000 0.272 29 P C -0.368 176.953 177.300 0.035 0.000 1.240 29 P CA -0.520 62.601 63.100 0.035 0.000 0.791 29 P CB 0.855 32.577 31.700 0.037 0.000 0.978 30 V N -1.245 118.691 119.914 0.037 0.000 2.850 30 V HA 0.593 4.711 4.120 -0.003 0.000 0.315 30 V C -0.357 175.765 176.094 0.046 0.000 1.064 30 V CA -0.811 61.509 62.300 0.033 0.000 0.979 30 V CB 1.828 33.666 31.823 0.024 0.000 1.039 30 V HN 0.261 nan 8.190 nan 0.000 0.452 31 V N 4.843 124.784 119.914 0.045 0.000 2.340 31 V HA 0.370 4.488 4.120 -0.003 0.000 0.277 31 V C 0.072 176.190 176.094 0.040 0.000 1.017 31 V CA -0.230 62.106 62.300 0.062 0.000 0.820 31 V CB 0.856 32.727 31.823 0.080 0.000 1.028 31 V HN 0.942 nan 8.190 nan 0.000 0.436 32 L N 4.677 125.925 121.223 0.043 0.000 2.444 32 L HA 0.409 4.747 4.340 -0.003 0.000 0.251 32 L C -0.529 176.360 176.870 0.033 0.000 1.247 32 L CA 0.229 55.092 54.840 0.039 0.000 0.825 32 L CB 0.512 42.597 42.059 0.045 0.000 1.129 32 L HN 0.457 nan 8.230 nan 0.000 0.527 33 L N 2.087 123.341 121.223 0.051 0.000 2.737 33 L HA 0.243 4.581 4.340 -0.003 0.000 0.261 33 L C -1.645 175.283 176.870 0.097 0.000 0.949 33 L CA -0.289 54.574 54.840 0.038 0.000 0.952 33 L CB 1.633 43.679 42.059 -0.022 0.000 1.337 33 L HN 0.428 nan 8.230 nan 0.000 0.430 34 F N 4.984 124.917 119.950 -0.029 0.000 2.388 34 F HA 0.621 5.146 4.527 -0.003 0.000 0.358 34 F C -0.653 175.137 175.800 -0.016 0.000 1.122 34 F CA -0.384 57.605 58.000 -0.019 0.000 1.056 34 F CB 1.363 40.341 39.000 -0.037 0.000 1.155 34 F HN 0.349 nan 8.300 nan 0.000 0.461 35 L N 6.843 127.908 121.223 -0.265 0.000 2.386 35 L HA 0.518 4.857 4.340 -0.003 0.000 0.271 35 L C -1.637 175.142 176.870 -0.152 0.000 0.993 35 L CA -0.484 54.286 54.840 -0.117 0.000 0.819 35 L CB 1.562 43.584 42.059 -0.061 0.000 1.294 35 L HN 0.578 nan 8.230 nan 0.000 0.414 36 D N 3.995 124.364 120.400 -0.053 0.000 2.481 36 D HA 0.255 4.893 4.640 -0.003 0.000 0.244 36 D C -1.162 175.168 176.300 0.051 0.000 1.057 36 D CA -0.399 53.591 54.000 -0.017 0.000 0.848 36 D CB 2.767 43.551 40.800 -0.026 0.000 1.388 36 D HN 0.347 nan 8.370 nan 0.000 0.475 37 V N 3.811 123.785 119.914 0.099 0.000 2.387 37 V HA 0.050 4.168 4.120 -0.003 0.000 0.260 37 V C 0.026 176.215 176.094 0.157 0.000 1.054 37 V CA -0.534 61.846 62.300 0.133 0.000 0.967 37 V CB 0.468 32.397 31.823 0.175 0.000 1.036 37 V HN 0.504 nan 8.190 nan 0.000 0.481 38 D N 5.375 125.845 120.400 0.115 0.000 2.525 38 D HA -0.034 4.605 4.640 -0.003 0.000 0.235 38 D C 1.018 177.396 176.300 0.131 0.000 1.137 38 D CA 0.611 54.677 54.000 0.110 0.000 0.868 38 D CB 0.089 40.938 40.800 0.082 0.000 1.180 38 D HN 0.621 nan 8.370 nan 0.000 0.465 39 N N 1.334 120.109 118.700 0.124 0.000 2.710 39 N HA -0.290 4.449 4.740 -0.003 0.000 0.249 39 N C 0.734 176.304 175.510 0.100 0.000 1.059 39 N CA 0.253 53.362 53.050 0.099 0.000 0.720 39 N CB -1.417 37.105 38.487 0.060 0.000 0.983 39 N HN 0.458 nan 8.380 nan 0.000 0.544 40 F N 1.169 121.145 119.950 0.042 0.000 2.161 40 F HA -0.147 4.378 4.527 -0.003 0.000 0.300 40 F C 2.277 178.098 175.800 0.035 0.000 1.089 40 F CA 2.041 60.062 58.000 0.036 0.000 1.282 40 F CB -0.033 38.991 39.000 0.039 0.000 1.010 40 F HN 0.159 nan 8.300 nan 0.000 0.485 41 K N -0.067 120.337 120.400 0.006 0.000 2.009 41 K HA -0.189 4.129 4.320 -0.003 0.000 0.210 41 K C 2.224 178.733 176.600 -0.152 0.000 1.049 41 K CA 1.982 58.231 56.287 -0.064 0.000 0.929 41 K CB -0.417 32.114 32.500 0.051 0.000 0.714 41 K HN 0.273 nan 8.250 nan 0.000 0.440 42 S N 1.095 116.739 115.700 -0.092 0.000 2.370 42 S HA -0.127 4.341 4.470 -0.003 0.000 0.226 42 S C 1.929 176.447 174.600 -0.137 0.000 1.033 42 S CA 1.455 59.606 58.200 -0.081 0.000 1.011 42 S CB -0.284 62.895 63.200 -0.035 0.000 0.852 42 S HN 0.293 nan 8.310 nan 0.000 0.457 43 I N 2.132 122.578 120.570 -0.207 0.000 2.179 43 I HA -0.225 3.944 4.170 -0.003 0.000 0.242 43 I C 2.595 178.530 176.117 -0.302 0.000 1.088 43 I CA 1.133 62.292 61.300 -0.234 0.000 1.357 43 I CB -0.478 37.365 38.000 -0.263 0.000 1.051 43 I HN 0.379 nan 8.210 nan 0.000 0.409 44 N N 0.922 119.309 118.700 -0.523 0.000 2.166 44 N HA -0.205 4.533 4.740 -0.003 0.000 0.186 44 N C 1.318 176.728 175.510 -0.168 0.000 1.019 44 N CA 1.562 54.369 53.050 -0.406 0.000 0.856 44 N CB -0.039 38.122 38.487 -0.543 0.000 0.993 44 N HN 0.285 nan 8.380 nan 0.000 0.426 45 D N -0.337 119.979 120.400 -0.140 0.000 2.224 45 D HA -0.068 4.571 4.640 -0.003 0.000 0.205 45 D C 2.011 178.281 176.300 -0.050 0.000 0.965 45 D CA 0.955 54.915 54.000 -0.066 0.000 0.852 45 D CB -0.005 40.764 40.800 -0.051 0.000 0.947 45 D HN 0.434 nan 8.370 nan 0.000 0.494 46 S N -0.495 115.166 115.700 -0.065 0.000 2.441 46 S HA 0.081 4.549 4.470 -0.003 0.000 0.224 46 S C 1.921 176.501 174.600 -0.033 0.000 1.043 46 S CA 0.027 58.202 58.200 -0.042 0.000 0.948 46 S CB -0.176 62.999 63.200 -0.041 0.000 0.810 46 S HN 0.161 nan 8.310 nan 0.000 0.504 47 L N 1.375 122.570 121.223 -0.047 0.000 2.585 47 L HA 0.420 4.758 4.340 -0.003 0.000 0.226 47 L C 1.135 177.993 176.870 -0.021 0.000 1.113 47 L CA 0.212 55.036 54.840 -0.026 0.000 0.876 47 L CB -0.521 41.527 42.059 -0.018 0.000 1.072 47 L HN 0.609 nan 8.230 nan 0.000 0.468 48 G N 0.500 109.288 108.800 -0.021 0.000 2.692 48 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.686 48 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.686 48 G C 0.521 175.428 174.900 0.012 0.000 1.243 48 G CA -0.045 45.061 45.100 0.010 0.000 0.782 48 G HN 0.436 nan 8.290 nan 0.000 0.625 49 H N 0.891 119.956 119.070 -0.008 0.000 2.423 49 H HA 0.026 4.580 4.556 -0.003 0.000 0.297 49 H C 2.450 177.792 175.328 0.022 0.000 1.075 49 H CA 1.617 57.676 56.048 0.017 0.000 1.342 49 H CB -0.097 29.680 29.762 0.025 0.000 1.395 49 H HN 0.446 nan 8.280 nan 0.000 0.530 50 L N 0.603 121.393 121.223 -0.722 0.000 2.046 50 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 50 L C 2.874 179.605 176.870 -0.232 0.000 1.077 50 L CA 1.061 55.585 54.840 -0.527 0.000 0.747 50 L CB -0.260 41.560 42.059 -0.399 0.000 0.896 50 L HN 0.151 nan 8.230 nan 0.000 0.432 51 V N -0.210 119.624 119.914 -0.133 0.000 2.407 51 V HA -0.113 4.005 4.120 -0.003 0.000 0.245 51 V C 2.601 178.714 176.094 0.032 0.000 1.041 51 V CA 1.758 64.035 62.300 -0.038 0.000 1.040 51 V CB -0.954 30.889 31.823 0.033 0.000 0.671 51 V HN 0.533 nan 8.190 nan 0.000 0.455 52 G N -0.148 108.683 108.800 0.052 0.000 2.418 52 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.217 52 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.217 52 G C 1.228 176.325 174.900 0.328 0.000 1.158 52 G CA 1.096 46.326 45.100 0.217 0.000 0.771 52 G HN 0.486 nan 8.290 nan 0.000 0.545 53 D N 0.005 120.501 120.400 0.161 0.000 2.097 53 D HA -0.087 4.551 4.640 -0.003 0.000 0.195 53 D C 2.392 178.689 176.300 -0.006 0.000 0.989 53 D CA 0.783 54.834 54.000 0.085 0.000 0.827 53 D CB -0.296 40.528 40.800 0.039 0.000 0.966 53 D HN 0.314 nan 8.370 nan 0.000 0.456 54 R N 0.178 120.611 120.500 -0.111 0.000 2.105 54 R HA -0.148 4.190 4.340 -0.003 0.000 0.239 54 R C 2.225 178.405 176.300 -0.199 0.000 1.135 54 R CA 0.841 56.770 56.100 -0.285 0.000 0.967 54 R CB -0.369 29.562 30.300 -0.615 0.000 0.861 54 R HN 0.127 nan 8.270 nan 0.000 0.442 55 L N 0.952 122.178 121.223 0.005 0.000 2.046 55 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 55 L C 1.936 178.802 176.870 -0.008 0.000 1.077 55 L CA 1.630 56.529 54.840 0.098 0.000 0.747 55 L CB -0.353 41.804 42.059 0.164 0.000 0.896 55 L HN 0.243 nan 8.230 nan 0.000 0.432 56 L N -0.979 120.278 121.223 0.056 0.000 2.056 56 L HA -0.183 4.155 4.340 -0.003 0.000 0.207 56 L C 2.781 179.749 176.870 0.164 0.000 1.078 56 L CA 1.280 56.186 54.840 0.111 0.000 0.749 56 L CB -0.545 41.481 42.059 -0.054 0.000 0.901 56 L HN 0.233 nan 8.230 nan 0.000 0.433 57 R N -0.020 120.522 120.500 0.070 0.000 2.081 57 R HA -0.125 4.214 4.340 -0.003 0.000 0.235 57 R C 2.434 178.786 176.300 0.087 0.000 1.131 57 R CA 1.346 57.486 56.100 0.066 0.000 0.960 57 R CB -0.501 29.801 30.300 0.004 0.000 0.856 57 R HN 0.348 nan 8.270 nan 0.000 0.436 58 A N 0.559 123.445 122.820 0.109 0.000 1.902 58 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 58 A C 2.205 179.950 177.584 0.270 0.000 1.181 58 A CA 1.872 54.059 52.037 0.250 0.000 0.623 58 A CB -0.832 18.481 19.000 0.521 0.000 0.818 58 A HN 0.259 nan 8.150 nan 0.000 0.443 59 T N 0.432 115.067 114.554 0.133 0.000 2.684 59 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 59 T C 2.215 176.777 174.700 -0.231 0.000 1.036 59 T CA 1.847 63.927 62.100 -0.034 0.000 1.148 59 T CB -0.509 68.139 68.868 -0.366 0.000 0.863 59 T HN 0.618 nan 8.240 nan 0.000 0.436 60 A N 1.617 124.335 122.820 -0.171 0.000 1.902 60 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 60 A C 2.303 179.874 177.584 -0.023 0.000 1.181 60 A CA 1.369 53.364 52.037 -0.070 0.000 0.623 60 A CB -0.388 18.735 19.000 0.205 0.000 0.818 60 A HN 0.326 nan 8.150 nan 0.000 0.443 61 E N -0.028 120.186 120.200 0.023 0.000 2.106 61 E HA -0.129 4.219 4.350 -0.003 0.000 0.192 61 E C 2.194 178.796 176.600 0.004 0.000 0.984 61 E CA 0.791 57.205 56.400 0.024 0.000 0.806 61 E CB -0.369 29.359 29.700 0.047 0.000 0.750 61 E HN 0.610 nan 8.360 nan 0.000 0.458 62 R N 0.241 120.746 120.500 0.008 0.000 2.066 62 R HA -0.009 4.329 4.340 -0.003 0.000 0.232 62 R C 2.588 178.852 176.300 -0.059 0.000 1.131 62 R CA 0.956 57.040 56.100 -0.026 0.000 0.955 62 R CB -0.385 29.903 30.300 -0.020 0.000 0.851 62 R HN 0.185 nan 8.270 nan 0.000 0.432 63 I N 0.619 121.133 120.570 -0.093 0.000 2.163 63 I HA -0.311 3.858 4.170 -0.003 0.000 0.243 63 I C 2.481 178.560 176.117 -0.063 0.000 1.085 63 I CA 1.436 62.672 61.300 -0.105 0.000 1.347 63 I CB -0.305 37.596 38.000 -0.165 0.000 1.044 63 I HN 0.149 nan 8.210 nan 0.000 0.408 64 R N 0.004 120.478 120.500 -0.044 0.000 2.127 64 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 64 R C 2.165 178.449 176.300 -0.026 0.000 1.134 64 R CA 1.866 57.951 56.100 -0.025 0.000 0.975 64 R CB -0.622 29.673 30.300 -0.010 0.000 0.865 64 R HN 0.375 nan 8.270 nan 0.000 0.447 65 T N 0.152 114.688 114.554 -0.029 0.000 3.023 65 T HA 0.029 4.378 4.350 -0.003 0.000 0.266 65 T C 1.593 176.273 174.700 -0.034 0.000 1.093 65 T CA 1.061 63.144 62.100 -0.029 0.000 1.129 65 T CB 0.165 69.015 68.868 -0.030 0.000 0.899 65 T HN 0.324 nan 8.240 nan 0.000 0.491 66 A N 1.196 123.990 122.820 -0.043 0.000 2.238 66 A HA 0.410 4.729 4.320 -0.003 0.000 0.210 66 A C 1.177 178.736 177.584 -0.042 0.000 1.179 66 A CA -0.193 51.817 52.037 -0.045 0.000 0.827 66 A CB -0.211 18.755 19.000 -0.056 0.000 0.856 66 A HN 0.396 nan 8.150 nan 0.000 0.488 67 V N -2.762 117.129 119.914 -0.038 0.000 3.134 67 V HA 0.568 4.686 4.120 -0.003 0.000 0.313 67 V C 0.174 176.252 176.094 -0.026 0.000 1.069 67 V CA -1.444 60.835 62.300 -0.034 0.000 1.048 67 V CB 0.614 32.417 31.823 -0.033 0.000 1.119 67 V HN 0.385 nan 8.190 nan 0.000 0.461 68 R N 0.577 121.063 120.500 -0.023 0.000 2.707 68 R HA 0.158 4.497 4.340 -0.003 0.000 0.270 68 R C 1.017 177.308 176.300 -0.014 0.000 1.083 68 R CA -0.032 56.058 56.100 -0.017 0.000 1.182 68 R CB 0.046 30.338 30.300 -0.014 0.000 1.084 68 R HN 0.898 nan 8.270 nan 0.000 0.528 69 D N 0.988 121.381 120.400 -0.012 0.000 2.203 69 D HA -0.123 4.516 4.640 -0.003 0.000 0.199 69 D C 1.295 177.589 176.300 -0.010 0.000 0.997 69 D CA 1.639 55.633 54.000 -0.010 0.000 0.863 69 D CB -0.076 40.720 40.800 -0.008 0.000 0.928 69 D HN 0.750 nan 8.370 nan 0.000 0.458 70 G N -0.605 108.189 108.800 -0.011 0.000 3.371 70 G HA2 0.063 4.021 3.960 -0.003 0.000 0.248 70 G HA3 0.063 4.021 3.960 -0.003 0.000 0.248 70 G C -0.270 174.621 174.900 -0.015 0.000 1.161 70 G CA -0.352 44.741 45.100 -0.012 0.000 0.796 70 G HN 0.069 nan 8.290 nan 0.000 0.539 71 D N 1.001 121.392 120.400 -0.015 0.000 2.181 71 D HA 0.474 5.112 4.640 -0.003 0.000 0.248 71 D C 0.414 176.705 176.300 -0.015 0.000 1.020 71 D CA 0.000 53.991 54.000 -0.016 0.000 0.891 71 D CB 1.836 42.626 40.800 -0.018 0.000 1.187 71 D HN 0.145 nan 8.370 nan 0.000 0.443 72 T N -2.221 112.325 114.554 -0.013 0.000 2.912 72 T HA 0.723 5.071 4.350 -0.003 0.000 0.288 72 T C -0.374 174.326 174.700 -0.000 0.000 1.030 72 T CA -0.766 61.329 62.100 -0.008 0.000 1.020 72 T CB 1.317 70.178 68.868 -0.012 0.000 1.056 72 T HN 0.065 nan 8.240 nan 0.000 0.480 73 V N 0.887 120.806 119.914 0.009 0.000 2.709 73 V HA 0.869 4.987 4.120 -0.003 0.000 0.308 73 V C -0.269 175.850 176.094 0.041 0.000 1.062 73 V CA -0.872 61.443 62.300 0.026 0.000 0.901 73 V CB 1.507 33.346 31.823 0.026 0.000 1.003 73 V HN 1.419 nan 8.190 nan 0.000 0.425 74 A N 4.425 127.277 122.820 0.052 0.000 2.455 74 A HA 0.795 5.113 4.320 -0.003 0.000 0.300 74 A C -0.623 176.967 177.584 0.011 0.000 1.040 74 A CA -0.803 51.256 52.037 0.035 0.000 0.697 74 A CB 1.500 20.510 19.000 0.016 0.000 1.265 74 A HN 0.780 nan 8.150 nan 0.000 0.407 75 R N 0.397 120.876 120.500 -0.035 0.000 2.441 75 R HA 0.592 4.930 4.340 -0.003 0.000 0.284 75 R C -0.559 175.623 176.300 -0.196 0.000 1.070 75 R CA -0.021 55.933 56.100 -0.244 0.000 1.047 75 R CB 0.692 30.843 30.300 -0.250 0.000 1.016 75 R HN 0.754 nan 8.270 nan 0.000 0.477 76 I N -3.112 117.284 120.570 -0.290 0.000 3.181 76 I HA 0.495 4.663 4.170 -0.003 0.000 0.311 76 I C 0.538 176.561 176.117 -0.156 0.000 1.287 76 I CA -0.644 60.574 61.300 -0.137 0.000 0.958 76 I CB 1.700 39.668 38.000 -0.053 0.000 1.294 76 I HN 0.605 nan 8.210 nan 0.000 0.467 77 G N 0.963 109.727 108.800 -0.060 0.000 2.233 77 G HA2 0.154 4.112 3.960 -0.003 0.000 0.270 77 G HA3 0.154 4.112 3.960 -0.003 0.000 0.270 77 G C 1.346 176.207 174.900 -0.065 0.000 1.011 77 G CA 1.381 46.457 45.100 -0.040 0.000 0.762 77 G HN 2.620 nan 8.290 nan 0.000 0.511 78 G N 0.100 108.856 108.800 -0.073 0.000 3.909 78 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 78 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 78 G C 0.712 175.460 174.900 -0.252 0.000 1.404 78 G CA 1.067 46.121 45.100 -0.077 0.000 0.905 78 G HN 1.941 nan 8.290 nan 0.000 0.589 79 D N 0.784 120.988 120.400 -0.327 0.000 2.650 79 D HA 0.528 5.166 4.640 -0.003 0.000 0.265 79 D C 0.492 176.422 176.300 -0.617 0.000 1.339 79 D CA 0.002 53.651 54.000 -0.586 0.000 0.816 79 D CB 0.351 40.761 40.800 -0.651 0.000 1.091 79 D HN 0.512 nan 8.370 nan 0.000 0.483 80 K N -0.448 119.543 120.400 -0.681 0.000 2.313 80 K HA 0.751 5.069 4.320 -0.003 0.000 0.235 80 K C -1.095 174.857 176.600 -1.080 0.000 1.035 80 K CA -0.576 55.290 56.287 -0.702 0.000 0.868 80 K CB 1.654 33.840 32.500 -0.525 0.000 1.232 80 K HN -0.096 nan 8.250 nan 0.000 0.459 81 F N -0.765 118.888 119.950 -0.496 0.000 2.591 81 F HA 0.416 4.941 4.527 -0.003 0.000 0.309 81 F C -0.143 175.418 175.800 -0.398 0.000 1.098 81 F CA -0.858 56.936 58.000 -0.343 0.000 0.937 81 F CB 2.505 41.363 39.000 -0.237 0.000 1.250 81 F HN 0.227 nan 8.300 nan 0.000 0.447 82 T N 3.135 117.655 114.554 -0.057 0.000 2.863 82 T HA 0.821 5.169 4.350 -0.003 0.000 0.285 82 T C -1.255 173.455 174.700 0.017 0.000 1.009 82 T CA -0.406 61.679 62.100 -0.024 0.000 0.989 82 T CB 0.815 69.706 68.868 0.039 0.000 1.004 82 T HN 0.391 nan 8.240 nan 0.000 0.455 83 I N 4.663 125.241 120.570 0.014 0.000 2.447 83 I HA 0.486 4.654 4.170 -0.003 0.000 0.287 83 I C -0.968 175.153 176.117 0.006 0.000 1.023 83 I CA -0.702 60.600 61.300 0.003 0.000 1.083 83 I CB 1.883 39.872 38.000 -0.019 0.000 1.245 83 I HN 0.428 nan 8.210 nan 0.000 0.434 84 L N 7.624 128.849 121.223 0.003 0.000 2.272 84 L HA 0.589 4.928 4.340 -0.003 0.000 0.289 84 L C -1.126 175.740 176.870 -0.006 0.000 1.032 84 L CA -0.153 54.688 54.840 0.001 0.000 0.810 84 L CB 0.794 42.850 42.059 -0.004 0.000 1.205 84 L HN 0.436 nan 8.230 nan 0.000 0.422 85 L N 5.706 126.928 121.223 -0.001 0.000 2.265 85 L HA 0.464 4.802 4.340 -0.003 0.000 0.289 85 L C -0.253 176.617 176.870 0.001 0.000 1.033 85 L CA -0.435 54.403 54.840 -0.003 0.000 0.814 85 L CB 0.738 42.798 42.059 0.002 0.000 1.203 85 L HN 0.594 nan 8.230 nan 0.000 0.423 86 N N 3.502 122.198 118.700 -0.006 0.000 2.500 86 N HA 0.370 5.108 4.740 -0.003 0.000 0.236 86 N C 0.787 176.297 175.510 0.001 0.000 1.022 86 N CA 0.498 53.544 53.050 -0.007 0.000 0.935 86 N CB 1.934 40.409 38.487 -0.021 0.000 1.147 86 N HN 0.993 nan 8.380 nan 0.000 0.512 87 G N 1.688 110.494 108.800 0.009 0.000 2.905 87 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.199 87 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.199 87 G C 0.460 175.371 174.900 0.018 0.000 1.370 87 G CA 0.156 45.263 45.100 0.012 0.000 0.966 87 G HN 0.966 nan 8.290 nan 0.000 0.522 88 A N -0.149 122.681 122.820 0.017 0.000 3.420 88 A HA -0.221 4.097 4.320 -0.003 0.000 0.269 88 A C 0.936 178.535 177.584 0.024 0.000 1.122 88 A CA 3.071 55.123 52.037 0.025 0.000 1.023 88 A CB -2.388 16.636 19.000 0.040 0.000 1.099 88 A HN 2.292 nan 8.150 nan 0.000 0.860 89 K N -0.212 120.198 120.400 0.018 0.000 2.447 89 K HA 0.348 4.667 4.320 -0.003 0.000 0.281 89 K C 0.100 176.708 176.600 0.014 0.000 1.031 89 K CA 0.269 56.565 56.287 0.015 0.000 1.019 89 K CB 0.225 32.732 32.500 0.012 0.000 0.918 89 K HN 0.283 nan 8.250 nan 0.000 0.476 90 D N 0.863 121.272 120.400 0.015 0.000 3.076 90 D HA -0.163 4.475 4.640 -0.003 0.000 0.218 90 D C 0.544 176.854 176.300 0.017 0.000 1.156 90 D CA 2.009 56.018 54.000 0.014 0.000 0.921 90 D CB -1.572 39.234 40.800 0.010 0.000 1.113 90 D HN 0.892 nan 8.370 nan 0.000 0.418 91 T N -2.548 112.019 114.554 0.022 0.000 3.054 91 T HA 0.369 4.717 4.350 -0.003 0.000 0.255 91 T C 1.124 175.851 174.700 0.045 0.000 1.035 91 T CA 0.066 62.179 62.100 0.023 0.000 0.941 91 T CB 0.125 69.003 68.868 0.015 0.000 1.026 91 T HN 0.352 nan 8.240 nan 0.000 0.533 92 L N 1.375 122.628 121.223 0.051 0.000 3.533 92 L HA -0.242 4.096 4.340 -0.003 0.000 0.477 92 L C 0.083 177.029 176.870 0.126 0.000 1.306 92 L CA 0.376 55.256 54.840 0.067 0.000 0.850 92 L CB -2.724 39.383 42.059 0.080 0.000 1.654 92 L HN 0.592 nan 8.230 nan 0.000 0.863 93 N N -1.185 117.581 118.700 0.110 0.000 2.741 93 N HA -0.212 4.527 4.740 -0.003 0.000 0.250 93 N C 1.091 176.774 175.510 0.287 0.000 1.115 93 N CA 1.225 54.389 53.050 0.190 0.000 0.724 93 N CB -0.814 37.757 38.487 0.139 0.000 1.090 93 N HN 0.952 nan 8.380 nan 0.000 0.558 94 G N -1.636 107.247 108.800 0.139 0.000 2.217 94 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.246 94 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.246 94 G C 1.146 175.995 174.900 -0.085 0.000 0.990 94 G CA 0.798 45.914 45.100 0.027 0.000 0.627 94 G HN 0.916 nan 8.290 nan 0.000 0.522 95 A N 0.444 123.278 122.820 0.022 0.000 1.917 95 A HA 0.107 4.425 4.320 -0.003 0.000 0.219 95 A C 2.439 179.883 177.584 -0.233 0.000 1.182 95 A CA 2.051 53.971 52.037 -0.195 0.000 0.633 95 A CB -0.435 18.696 19.000 0.218 0.000 0.819 95 A HN 0.908 nan 8.150 nan 0.000 0.448 96 L N -0.762 120.420 121.223 -0.068 0.000 2.141 96 L HA -0.131 4.207 4.340 -0.003 0.000 0.209 96 L C 2.469 179.290 176.870 -0.081 0.000 1.094 96 L CA 0.872 55.684 54.840 -0.047 0.000 0.763 96 L CB -0.523 41.533 42.059 -0.006 0.000 0.908 96 L HN 0.264 nan 8.230 nan 0.000 0.437 97 V N 0.079 119.932 119.914 -0.101 0.000 2.379 97 V HA -0.211 3.907 4.120 -0.003 0.000 0.245 97 V C 2.774 178.782 176.094 -0.142 0.000 1.044 97 V CA 1.625 63.866 62.300 -0.098 0.000 1.036 97 V CB -0.712 31.062 31.823 -0.081 0.000 0.664 97 V HN 0.448 nan 8.190 nan 0.000 0.453 98 A N -0.628 122.041 122.820 -0.252 0.000 1.940 98 A HA -0.316 4.003 4.320 -0.003 0.000 0.219 98 A C 2.166 179.642 177.584 -0.180 0.000 1.176 98 A CA 2.104 53.959 52.037 -0.302 0.000 0.631 98 A CB -0.486 18.118 19.000 -0.659 0.000 0.814 98 A HN 0.639 nan 8.150 nan 0.000 0.446 99 Q N -0.633 119.071 119.800 -0.160 0.000 2.119 99 Q HA -0.126 4.213 4.340 -0.003 0.000 0.201 99 Q C 2.077 178.071 176.000 -0.011 0.000 0.972 99 Q CA 1.466 57.269 55.803 0.001 0.000 0.847 99 Q CB -0.136 28.634 28.738 0.053 0.000 0.903 99 Q HN 0.629 nan 8.270 nan 0.000 0.433 100 K N 0.479 120.855 120.400 -0.040 0.000 2.057 100 K HA -0.084 4.235 4.320 -0.003 0.000 0.206 100 K C 2.055 178.628 176.600 -0.045 0.000 1.050 100 K CA 0.927 57.192 56.287 -0.036 0.000 0.935 100 K CB -0.052 32.424 32.500 -0.040 0.000 0.715 100 K HN 0.181 nan 8.250 nan 0.000 0.439 101 I N 1.427 121.962 120.570 -0.057 0.000 2.127 101 I HA -0.331 3.838 4.170 -0.003 0.000 0.241 101 I C 2.252 178.342 176.117 -0.046 0.000 1.075 101 I CA 1.346 62.608 61.300 -0.063 0.000 1.334 101 I CB -0.347 37.606 38.000 -0.078 0.000 1.040 101 I HN 0.130 nan 8.210 nan 0.000 0.405 102 L N 0.237 121.448 121.223 -0.020 0.000 2.042 102 L HA -0.266 4.072 4.340 -0.003 0.000 0.210 102 L C 2.207 179.071 176.870 -0.009 0.000 1.076 102 L CA 1.302 56.146 54.840 0.006 0.000 0.749 102 L CB -0.795 41.297 42.059 0.055 0.000 0.893 102 L HN 0.302 nan 8.230 nan 0.000 0.432 103 D N 0.098 120.489 120.400 -0.015 0.000 2.117 103 D HA -0.145 4.494 4.640 -0.003 0.000 0.197 103 D C 2.122 178.389 176.300 -0.056 0.000 0.987 103 D CA 1.586 55.569 54.000 -0.027 0.000 0.829 103 D CB -0.375 40.410 40.800 -0.024 0.000 0.961 103 D HN 0.360 nan 8.370 nan 0.000 0.460 104 G N 0.563 109.324 108.800 -0.066 0.000 2.408 104 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 104 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 104 G C 1.581 176.397 174.900 -0.141 0.000 1.150 104 G CA 0.128 45.167 45.100 -0.102 0.000 0.776 104 G HN 0.270 nan 8.290 nan 0.000 0.542 105 L N 0.681 121.851 121.223 -0.088 0.000 2.599 105 L HA 0.221 4.560 4.340 -0.003 0.000 0.230 105 L C 2.870 179.717 176.870 -0.038 0.000 1.141 105 L CA 0.335 55.144 54.840 -0.052 0.000 0.877 105 L CB 0.016 42.087 42.059 0.021 0.000 1.009 105 L HN 0.304 nan 8.230 nan 0.000 0.447 106 A N -1.228 121.555 122.820 -0.062 0.000 2.081 106 A HA 0.032 4.350 4.320 -0.003 0.000 0.214 106 A C 1.162 178.697 177.584 -0.082 0.000 1.158 106 A CA 0.256 52.267 52.037 -0.043 0.000 0.724 106 A CB 0.058 19.040 19.000 -0.030 0.000 0.826 106 A HN 0.242 nan 8.150 nan 0.000 0.463 107 Q N 0.499 120.206 119.800 -0.155 0.000 2.340 107 Q HA 0.322 4.661 4.340 -0.003 0.000 0.249 107 Q C -2.528 173.312 176.000 -0.266 0.000 0.957 107 Q CA -2.146 53.544 55.803 -0.188 0.000 0.882 107 Q CB -0.150 28.463 28.738 -0.208 0.000 1.235 107 Q HN 0.172 nan 8.270 nan 0.000 0.439 108 P HA 0.051 nan 4.420 nan 0.000 0.269 108 P C -0.816 176.300 177.300 -0.308 0.000 1.209 108 P CA 0.156 63.157 63.100 -0.166 0.000 0.776 108 P CB 0.282 31.920 31.700 -0.103 0.000 0.876 109 F N 1.124 120.917 119.950 -0.262 0.000 2.411 109 F HA 0.225 4.750 4.527 -0.003 0.000 0.355 109 F C 0.353 175.808 175.800 -0.575 0.000 1.117 109 F CA -0.230 57.508 58.000 -0.437 0.000 1.139 109 F CB 0.786 39.390 39.000 -0.659 0.000 1.120 109 F HN -0.052 nan 8.300 nan 0.000 0.493 110 V N 5.902 125.681 119.914 -0.225 0.000 2.294 110 V HA 0.139 4.258 4.120 -0.003 0.000 0.272 110 V C -0.102 176.065 176.094 0.122 0.000 1.027 110 V CA -0.313 61.923 62.300 -0.106 0.000 0.823 110 V CB 0.318 32.124 31.823 -0.028 0.000 1.030 110 V HN 0.602 nan 8.190 nan 0.000 0.457 111 F N 2.998 122.993 119.950 0.076 0.000 2.664 111 F HA 0.618 5.143 4.527 -0.003 0.000 0.303 111 F C 1.395 177.214 175.800 0.032 0.000 1.092 111 F CA -0.244 57.788 58.000 0.055 0.000 1.305 111 F CB 0.068 39.099 39.000 0.051 0.000 1.054 111 F HN 0.681 nan 8.300 nan 0.000 0.565 112 G N 0.551 109.460 108.800 0.181 0.000 2.253 112 G HA2 0.042 4.000 3.960 -0.003 0.000 0.190 112 G HA3 0.042 4.000 3.960 -0.003 0.000 0.190 112 G C 0.954 175.896 174.900 0.071 0.000 1.274 112 G CA 0.021 45.184 45.100 0.106 0.000 1.275 112 G HN 0.202 nan 8.290 nan 0.000 0.518 113 A N -0.041 122.814 122.820 0.059 0.000 2.067 113 A HA 0.260 4.578 4.320 -0.003 0.000 0.219 113 A C 1.329 178.935 177.584 0.038 0.000 1.158 113 A CA 1.940 54.000 52.037 0.039 0.000 0.661 113 A CB -0.341 18.678 19.000 0.032 0.000 0.801 113 A HN 0.563 nan 8.150 nan 0.000 0.452 114 Q N 0.719 120.557 119.800 0.064 0.000 2.322 114 Q HA 0.345 4.684 4.340 -0.003 0.000 0.256 114 Q C -0.992 175.012 176.000 0.007 0.000 0.960 114 Q CA -0.008 55.829 55.803 0.056 0.000 0.934 114 Q CB 0.866 29.669 28.738 0.109 0.000 1.200 114 Q HN 0.536 nan 8.270 nan 0.000 0.435 115 Q N 2.704 122.481 119.800 -0.037 0.000 2.333 115 Q HA 0.534 4.872 4.340 -0.003 0.000 0.267 115 Q C -0.726 175.221 176.000 -0.088 0.000 1.012 115 Q CA -0.719 55.022 55.803 -0.103 0.000 0.824 115 Q CB 2.052 30.750 28.738 -0.067 0.000 1.290 115 Q HN 0.482 nan 8.270 nan 0.000 0.449 116 I N 2.108 122.603 120.570 -0.126 0.000 2.509 116 I HA 0.455 4.623 4.170 -0.003 0.000 0.293 116 I C -0.389 175.775 176.117 0.078 0.000 1.020 116 I CA -0.933 60.345 61.300 -0.037 0.000 1.088 116 I CB 1.767 39.719 38.000 -0.079 0.000 1.267 116 I HN 0.320 nan 8.210 nan 0.000 0.430 117 V N 6.385 126.342 119.914 0.071 0.000 2.448 117 V HA 0.513 4.632 4.120 -0.003 0.000 0.295 117 V C 0.104 176.263 176.094 0.109 0.000 1.025 117 V CA -0.599 61.761 62.300 0.100 0.000 0.859 117 V CB 2.192 34.039 31.823 0.041 0.000 0.988 117 V HN 0.633 nan 8.190 nan 0.000 0.431 118 I N 1.759 122.428 120.570 0.164 0.000 2.750 118 I HA 0.796 4.965 4.170 -0.003 0.000 0.308 118 I C -0.082 176.095 176.117 0.101 0.000 1.016 118 I CA -0.315 61.060 61.300 0.125 0.000 1.098 118 I CB 2.347 40.429 38.000 0.136 0.000 1.279 118 I HN 0.422 nan 8.210 nan 0.000 0.454 119 S N 3.234 118.983 115.700 0.082 0.000 2.475 119 S HA 0.719 5.187 4.470 -0.003 0.000 0.298 119 S C -0.244 174.396 174.600 0.067 0.000 1.119 119 S CA -0.648 57.592 58.200 0.066 0.000 1.085 119 S CB 1.830 65.064 63.200 0.056 0.000 1.028 119 S HN 0.697 nan 8.310 nan 0.000 0.489 120 V N 0.131 120.078 119.914 0.055 0.000 3.102 120 V HA 0.936 5.055 4.120 -0.003 0.000 0.312 120 V C -0.615 175.503 176.094 0.040 0.000 1.135 120 V CA -0.679 61.648 62.300 0.046 0.000 1.022 120 V CB 2.030 33.871 31.823 0.030 0.000 1.056 120 V HN 0.711 nan 8.190 nan 0.000 0.436 121 S N 2.169 117.888 115.700 0.031 0.000 2.538 121 S HA 0.823 5.292 4.470 -0.003 0.000 0.288 121 S C -0.765 173.856 174.600 0.035 0.000 1.108 121 S CA -0.456 57.763 58.200 0.032 0.000 0.971 121 S CB 1.405 64.610 63.200 0.008 0.000 1.041 121 S HN 0.753 nan 8.310 nan 0.000 0.483 122 I N 1.674 122.282 120.570 0.063 0.000 2.545 122 I HA 0.595 4.763 4.170 -0.003 0.000 0.292 122 I C 0.354 176.520 176.117 0.083 0.000 1.040 122 I CA -0.635 60.704 61.300 0.065 0.000 1.068 122 I CB 2.223 40.252 38.000 0.048 0.000 1.251 122 I HN 0.746 nan 8.210 nan 0.000 0.424 123 G N 6.431 115.291 108.800 0.099 0.000 2.388 123 G HA2 0.807 4.765 3.960 -0.003 0.000 0.330 123 G HA3 0.807 4.765 3.960 -0.003 0.000 0.330 123 G C -0.918 174.005 174.900 0.038 0.000 1.142 123 G CA -0.453 44.703 45.100 0.094 0.000 0.908 123 G HN 0.466 nan 8.290 nan 0.000 0.473 124 I N 1.127 121.685 120.570 -0.020 0.000 2.466 124 I HA 0.562 4.730 4.170 -0.003 0.000 0.289 124 I C 0.043 176.227 176.117 0.111 0.000 1.026 124 I CA -0.908 60.340 61.300 -0.087 0.000 1.078 124 I CB 2.249 39.929 38.000 -0.532 0.000 1.249 124 I HN 0.561 nan 8.210 nan 0.000 0.429 125 A N 6.298 129.189 122.820 0.117 0.000 2.343 125 A HA 0.814 5.132 4.320 -0.003 0.000 0.316 125 A C -0.865 176.813 177.584 0.156 0.000 1.104 125 A CA -0.530 51.597 52.037 0.149 0.000 0.768 125 A CB 1.476 20.482 19.000 0.010 0.000 1.213 125 A HN 0.431 nan 8.150 nan 0.000 0.456 126 V N 1.930 121.966 119.914 0.203 0.000 2.417 126 V HA 0.435 4.554 4.120 -0.003 0.000 0.291 126 V C 0.776 176.936 176.094 0.109 0.000 1.024 126 V CA -0.537 61.859 62.300 0.161 0.000 0.861 126 V CB 1.545 33.480 31.823 0.187 0.000 0.985 126 V HN 0.924 nan 8.190 nan 0.000 0.436 127 S N 5.569 121.315 115.700 0.077 0.000 2.576 127 S HA 0.303 4.772 4.470 -0.003 0.000 0.276 127 S C -0.984 173.648 174.600 0.055 0.000 1.339 127 S CA -0.810 57.425 58.200 0.057 0.000 1.039 127 S CB 1.074 64.301 63.200 0.045 0.000 0.902 127 S HN 0.778 nan 8.310 nan 0.000 0.516 128 P HA 0.196 nan 4.420 nan 0.000 0.245 128 P C 0.919 178.251 177.300 0.054 0.000 1.203 128 P CA 0.239 63.365 63.100 0.044 0.000 0.792 128 P CB 0.035 31.756 31.700 0.035 0.000 0.997 129 A N 1.132 123.994 122.820 0.069 0.000 1.978 129 A HA -0.166 4.153 4.320 -0.003 0.000 0.220 129 A C 1.571 179.236 177.584 0.136 0.000 1.170 129 A CA 1.866 53.959 52.037 0.092 0.000 0.636 129 A CB -0.989 18.067 19.000 0.092 0.000 0.810 129 A HN 0.077 nan 8.150 nan 0.000 0.448 130 D N -1.145 119.333 120.400 0.131 0.000 2.342 130 D HA 0.415 5.053 4.640 -0.003 0.000 0.221 130 D C 0.716 176.998 176.300 -0.031 0.000 1.101 130 D CA 1.265 55.334 54.000 0.114 0.000 0.837 130 D CB 0.296 41.188 40.800 0.154 0.000 0.938 130 D HN 0.621 nan 8.370 nan 0.000 0.508 131 G N 0.220 109.023 108.800 0.005 0.000 2.375 131 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.663 131 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.663 131 G C 0.069 174.968 174.900 -0.000 0.000 1.391 131 G CA -0.665 44.422 45.100 -0.021 0.000 0.949 131 G HN -0.023 nan 8.290 nan 0.000 0.646 132 E N -0.934 119.266 120.200 -0.000 0.000 2.306 132 E HA 0.073 4.421 4.350 -0.003 0.000 0.201 132 E C 1.837 178.444 176.600 0.011 0.000 0.874 132 E CA 0.940 57.347 56.400 0.011 0.000 0.972 132 E CB 0.433 30.142 29.700 0.014 0.000 0.957 132 E HN 0.843 nan 8.360 nan 0.000 0.492 136 Q N 1.535 121.298 119.800 -0.062 0.000 2.046 136 Q HA 0.023 4.361 4.340 -0.003 0.000 0.200 136 Q C 2.120 178.036 176.000 -0.140 0.000 0.975 136 Q CA 1.994 57.739 55.803 -0.097 0.000 0.836 136 Q CB -0.233 28.461 28.738 -0.074 0.000 0.896 136 Q HN 0.469 nan 8.270 nan 0.000 0.428 137 L N -0.070 121.092 121.223 -0.102 0.000 2.012 137 L HA -0.188 4.151 4.340 -0.003 0.000 0.210 137 L C 2.490 179.294 176.870 -0.110 0.000 1.073 137 L CA 1.347 56.126 54.840 -0.103 0.000 0.748 137 L CB -0.696 41.342 42.059 -0.035 0.000 0.891 137 L HN 0.345 nan 8.230 nan 0.000 0.431 138 L N -0.435 120.744 121.223 -0.072 0.000 2.012 138 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 138 L C 3.080 179.817 176.870 -0.222 0.000 1.073 138 L CA 1.387 56.188 54.840 -0.064 0.000 0.748 138 L CB -0.276 41.780 42.059 -0.005 0.000 0.891 138 L HN 0.233 nan 8.230 nan 0.000 0.431 139 R N 0.242 120.612 120.500 -0.217 0.000 2.073 139 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 139 R C 1.938 178.052 176.300 -0.311 0.000 1.134 139 R CA 2.164 58.109 56.100 -0.257 0.000 0.952 139 R CB -1.285 28.900 30.300 -0.191 0.000 0.850 139 R HN 0.630 nan 8.270 nan 0.000 0.433 140 N N 0.413 118.871 118.700 -0.404 0.000 2.188 140 N HA -0.101 4.637 4.740 -0.003 0.000 0.184 140 N C 1.780 177.081 175.510 -0.347 0.000 1.018 140 N CA 0.882 53.508 53.050 -0.706 0.000 0.858 140 N CB -0.066 37.671 38.487 -1.250 0.000 0.989 140 N HN 0.212 nan 8.380 nan 0.000 0.426 141 A N 0.921 123.616 122.820 -0.207 0.000 1.930 141 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 141 A C 1.902 179.429 177.584 -0.095 0.000 1.175 141 A CA 1.360 53.371 52.037 -0.042 0.000 0.627 141 A CB -0.325 18.699 19.000 0.040 0.000 0.815 141 A HN 0.182 nan 8.150 nan 0.000 0.443 142 D N -0.565 119.612 120.400 -0.373 0.000 2.117 142 D HA -0.104 4.534 4.640 -0.003 0.000 0.197 142 D C 1.917 178.140 176.300 -0.128 0.000 0.987 142 D CA 1.824 55.485 54.000 -0.566 0.000 0.829 142 D CB -0.243 40.056 40.800 -0.835 0.000 0.961 142 D HN 0.348 nan 8.370 nan 0.000 0.460 143 T N 0.635 115.151 114.554 -0.065 0.000 2.746 143 T HA 0.013 4.362 4.350 -0.003 0.000 0.267 143 T C 1.103 175.777 174.700 -0.044 0.000 1.039 143 T CA 1.059 63.163 62.100 0.007 0.000 1.142 143 T CB -0.322 68.604 68.868 0.097 0.000 0.866 143 T HN 0.282 nan 8.240 nan 0.000 0.444 147 H N -0.357 118.833 119.070 0.201 0.000 2.389 147 H HA 0.025 4.580 4.556 -0.002 0.000 0.299 147 H C 2.136 177.517 175.328 0.089 0.000 1.081 147 H CA 0.949 57.074 56.048 0.129 0.000 1.345 147 H CB 0.272 30.097 29.762 0.105 0.000 1.393 147 H HN 0.374 nan 8.280 nan 0.000 0.520 148 A N 1.288 124.228 122.820 0.200 0.000 1.902 148 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 148 A C 2.147 179.784 177.584 0.089 0.000 1.181 148 A CA 1.619 53.722 52.037 0.109 0.000 0.623 148 A CB -0.380 18.669 19.000 0.081 0.000 0.818 148 A HN 0.294 nan 8.150 nan 0.000 0.443 149 K N -0.303 120.154 120.400 0.095 0.000 2.147 149 K HA -0.086 4.232 4.320 -0.003 0.000 0.205 149 K C 2.154 178.821 176.600 0.111 0.000 1.049 149 K CA 1.376 57.717 56.287 0.090 0.000 0.936 149 K CB -0.154 32.395 32.500 0.083 0.000 0.722 149 K HN 0.412 nan 8.250 nan 0.000 0.446 150 S N 0.372 116.159 115.700 0.145 0.000 2.399 150 S HA -0.130 4.339 4.470 -0.003 0.000 0.231 150 S C 1.813 176.462 174.600 0.082 0.000 1.022 150 S CA 1.252 59.528 58.200 0.126 0.000 0.983 150 S CB -0.146 63.148 63.200 0.156 0.000 0.803 150 S HN 0.372 nan 8.310 nan 0.000 0.480 151 R N 0.455 120.999 120.500 0.073 0.000 2.093 151 R HA 0.173 4.511 4.340 -0.003 0.000 0.224 151 R C 0.951 177.268 176.300 0.030 0.000 1.101 151 R CA 1.165 57.289 56.100 0.040 0.000 0.979 151 R CB 0.058 30.375 30.300 0.029 0.000 0.877 151 R HN 0.405 nan 8.270 nan 0.000 0.441 152 G N -0.424 108.398 108.800 0.035 0.000 2.335 152 G HA2 0.125 4.083 3.960 -0.003 0.000 0.291 152 G HA3 0.125 4.083 3.960 -0.003 0.000 0.291 152 G C -1.849 173.071 174.900 0.032 0.000 1.261 152 G CA -0.624 44.493 45.100 0.028 0.000 0.871 152 G HN 0.157 nan 8.290 nan 0.000 0.491 153 K N -0.484 119.932 120.400 0.027 0.000 2.221 153 K HA 0.578 4.896 4.320 -0.003 0.000 0.243 153 K C -0.317 176.298 176.600 0.026 0.000 0.968 153 K CA -0.510 55.796 56.287 0.032 0.000 0.846 153 K CB 1.389 33.910 32.500 0.035 0.000 1.141 153 K HN 0.482 nan 8.250 nan 0.000 0.434 154 N N 0.639 119.360 118.700 0.034 0.000 2.738 154 N HA -0.177 4.561 4.740 -0.003 0.000 0.249 154 N C -1.416 174.115 175.510 0.035 0.000 1.047 154 N CA 0.768 53.841 53.050 0.037 0.000 0.707 154 N CB -1.579 36.927 38.487 0.031 0.000 0.937 154 N HN 0.780 nan 8.380 nan 0.000 0.545 155 N N -0.520 118.200 118.700 0.033 0.000 2.453 155 N HA 0.643 5.381 4.740 -0.003 0.000 0.290 155 N C -0.938 174.613 175.510 0.067 0.000 1.250 155 N CA -0.767 52.279 53.050 -0.006 0.000 0.815 155 N CB 1.313 39.781 38.487 -0.032 0.000 1.381 155 N HN 0.205 nan 8.380 nan 0.000 0.510 156 Y N -0.867 119.428 120.300 -0.009 0.000 2.553 156 Y HA 0.599 5.147 4.550 -0.003 0.000 0.347 156 Y C -1.204 174.675 175.900 -0.036 0.000 1.019 156 Y CA -1.021 57.048 58.100 -0.051 0.000 1.032 156 Y CB 1.276 39.672 38.460 -0.107 0.000 1.284 156 Y HN 0.412 nan 8.280 nan 0.000 0.466 157 Q N 2.143 122.031 119.800 0.146 0.000 2.289 157 Q HA 0.543 4.881 4.340 -0.003 0.000 0.270 157 Q C -2.281 173.795 176.000 0.127 0.000 1.038 157 Q CA -0.522 55.363 55.803 0.137 0.000 0.812 157 Q CB 1.628 30.456 28.738 0.150 0.000 1.300 157 Q HN 0.709 nan 8.270 nan 0.000 0.427 158 F N 2.928 123.010 119.950 0.220 0.000 2.396 158 F HA 0.358 4.885 4.527 -0.001 0.000 0.343 158 F C 0.251 176.176 175.800 0.208 0.000 1.104 158 F CA -0.435 57.690 58.000 0.208 0.000 1.161 158 F CB 0.682 39.782 39.000 0.166 0.000 1.146 158 F HN 0.568 nan 8.300 nan 0.000 0.522 159 F N 2.593 122.708 119.950 0.274 0.000 2.553 159 F HA 0.233 4.759 4.527 -0.001 0.000 0.356 159 F C 0.370 176.283 175.800 0.187 0.000 1.142 159 F CA 0.336 58.451 58.000 0.192 0.000 1.322 159 F CB 0.541 39.618 39.000 0.129 0.000 1.126 159 F HN 0.303 nan 8.300 nan 0.000 0.599 160 S N 7.138 122.355 115.700 -0.805 0.000 2.774 160 S HA 0.531 5.000 4.470 -0.003 0.000 0.297 160 S C -2.330 171.772 174.600 -0.830 0.000 1.143 160 S CA -1.268 56.597 58.200 -0.559 0.000 1.090 160 S CB 0.454 63.510 63.200 -0.241 0.000 1.019 160 S HN 0.555 nan 8.310 nan 0.000 0.482 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 62.986 63.100 -0.189 0.000 0.800 161 P CB 0.000 31.744 31.700 0.073 0.000 0.726