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 2bdi_1_E DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.022 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 17 I N 4.597 125.185 120.570 0.030 0.000 2.339 17 I HA 0.329 4.503 4.170 0.006 0.000 0.290 17 I C 0.710 176.841 176.117 0.024 0.000 0.994 17 I CA -0.277 61.040 61.300 0.028 0.000 1.191 17 I CB 0.636 38.656 38.000 0.033 0.000 1.343 17 I HN 0.709 nan 8.210 nan 0.000 0.458 18 N N 3.199 121.911 118.700 0.019 0.000 2.758 18 N HA -0.148 4.596 4.740 0.006 0.000 0.248 18 N C 0.352 175.870 175.510 0.013 0.000 1.076 18 N CA 0.677 53.736 53.050 0.016 0.000 0.696 18 N CB -0.579 37.919 38.487 0.019 0.000 0.979 18 N HN 0.930 nan 8.380 nan 0.000 0.550 19 G N -0.473 108.331 108.800 0.007 0.000 3.119 19 G HA2 0.752 4.716 3.960 0.006 0.000 0.206 19 G HA3 0.752 4.716 3.960 0.006 0.000 0.206 19 G C -0.780 174.117 174.900 -0.005 0.000 1.313 19 G CA -0.354 44.746 45.100 0.000 0.000 1.010 19 G HN 0.174 nan 8.290 nan 0.000 0.578 20 E N -0.884 119.308 120.200 -0.013 0.000 2.449 20 E HA 0.256 4.610 4.350 0.006 0.000 0.278 20 E C -1.676 174.910 176.600 -0.023 0.000 0.992 20 E CA -0.875 55.518 56.400 -0.011 0.000 0.807 20 E CB 1.934 31.633 29.700 -0.001 0.000 1.350 20 E HN 0.306 nan 8.360 nan 0.000 0.462 21 D N 1.362 121.756 120.400 -0.010 0.000 2.531 21 D HA 0.024 4.668 4.640 0.006 0.000 0.239 21 D C -0.175 176.138 176.300 0.021 0.000 1.144 21 D CA 0.248 54.248 54.000 -0.000 0.000 0.869 21 D CB -0.032 40.797 40.800 0.049 0.000 1.160 21 D HN 0.311 nan 8.370 nan 0.000 0.484 22 c N 1.285 119.895 118.600 0.016 0.000 2.470 22 c HA 0.436 5.010 4.570 0.006 0.000 0.350 22 c C 1.168 175.289 174.090 0.052 0.000 1.341 22 c CA -1.094 55.244 56.329 0.015 0.000 2.440 22 c CB 0.732 43.224 42.510 -0.030 0.000 2.295 22 c HN 0.551 nan 8.230 nan 0.000 0.645 23 S N 2.333 118.020 115.700 -0.022 0.000 2.481 23 S HA 0.174 4.648 4.470 0.006 0.000 0.282 23 S C -2.346 172.145 174.600 -0.181 0.000 1.243 23 S CA -0.626 57.528 58.200 -0.077 0.000 1.078 23 S CB -0.467 62.702 63.200 -0.051 0.000 0.916 23 S HN 0.568 nan 8.310 nan 0.000 0.495 24 P HA -0.081 nan 4.420 nan 0.000 0.257 24 P C -0.068 177.016 177.300 -0.360 0.000 1.153 24 P CA 0.918 63.556 63.100 -0.771 0.000 0.762 24 P CB -0.074 31.226 31.700 -0.667 0.000 0.743 25 H N 0.317 119.288 119.070 -0.165 0.000 2.992 25 H HA -0.143 4.417 4.556 0.007 0.000 0.266 25 H C 1.000 176.215 175.328 -0.189 0.000 1.200 25 H CA 1.062 57.025 56.048 -0.142 0.000 1.135 25 H CB -2.097 27.592 29.762 -0.123 0.000 1.282 25 H HN 0.545 nan 8.280 nan 0.000 0.351 26 S N -0.189 115.429 115.700 -0.137 0.000 2.522 26 S HA -0.027 4.446 4.470 0.006 0.000 0.227 26 S C 0.968 175.379 174.600 -0.315 0.000 0.986 26 S CA 0.442 58.551 58.200 -0.151 0.000 0.929 26 S CB 0.370 63.519 63.200 -0.085 0.000 0.769 26 S HN 0.344 nan 8.310 nan 0.000 0.529 27 Q N 1.157 120.666 119.800 -0.484 0.000 2.965 27 Q HA 0.291 4.634 4.340 0.006 0.000 0.288 27 Q C -2.374 172.939 176.000 -1.145 0.000 0.974 27 Q CA -1.743 53.423 55.803 -1.062 0.000 0.849 27 Q CB 1.069 29.503 28.738 -0.508 0.000 1.280 27 Q HN 0.332 nan 8.270 nan 0.000 0.441 28 P HA -0.123 nan 4.420 nan 0.000 0.228 28 P C 0.415 177.504 177.300 -0.353 0.000 1.151 28 P CA 0.914 63.717 63.100 -0.496 0.000 0.770 28 P CB -0.074 31.451 31.700 -0.293 0.000 0.786 29 W N -0.594 120.735 121.300 0.048 0.000 3.197 29 W HA 0.380 5.043 4.660 0.005 0.000 0.274 29 W C 0.674 177.231 176.519 0.064 0.000 1.297 29 W CA -0.697 56.678 57.345 0.051 0.000 1.662 29 W CB -1.568 27.914 29.460 0.037 0.000 1.106 29 W HN -0.134 nan 8.180 nan 0.000 0.663 30 Q N 2.469 122.258 119.800 -0.019 0.000 2.289 30 Q HA 0.427 4.771 4.340 0.006 0.000 0.273 30 Q C -0.460 175.646 176.000 0.177 0.000 1.029 30 Q CA 0.388 56.271 55.803 0.133 0.000 0.896 30 Q CB 0.870 29.606 28.738 -0.002 0.000 1.182 30 Q HN 0.245 nan 8.270 nan 0.000 0.385 31 A N 3.298 126.238 122.820 0.201 0.000 2.318 31 A HA 0.810 5.133 4.320 0.006 0.000 0.317 31 A C -1.005 176.661 177.584 0.137 0.000 1.159 31 A CA -0.259 51.861 52.037 0.138 0.000 0.799 31 A CB 1.262 20.310 19.000 0.080 0.000 1.194 31 A HN 0.838 nan 8.150 nan 0.000 0.479 32 A N 2.026 124.863 122.820 0.029 0.000 2.301 32 A HA 0.683 5.006 4.320 0.006 0.000 0.312 32 A C -0.902 176.547 177.584 -0.226 0.000 1.182 32 A CA -0.346 51.596 52.037 -0.157 0.000 0.826 32 A CB 0.277 18.950 19.000 -0.546 0.000 1.134 32 A HN 0.731 nan 8.150 nan 0.000 0.501 33 L N 3.162 124.170 121.223 -0.358 0.000 2.294 33 L HA 0.492 4.836 4.340 0.006 0.000 0.283 33 L C 0.012 176.524 176.870 -0.597 0.000 1.015 33 L CA -0.190 54.356 54.840 -0.490 0.000 0.831 33 L CB 1.367 42.971 42.059 -0.758 0.000 1.217 33 L HN 0.581 nan 8.230 nan 0.000 0.420 34 V N 1.270 121.077 119.914 -0.177 0.000 2.715 34 V HA 0.701 4.825 4.120 0.006 0.000 0.310 34 V C 0.201 176.465 176.094 0.284 0.000 1.054 34 V CA -0.735 61.580 62.300 0.025 0.000 0.928 34 V CB 2.161 33.957 31.823 -0.045 0.000 1.007 34 V HN 0.615 nan 8.190 nan 0.000 0.437 35 M N 0.840 120.646 119.600 0.343 0.000 2.341 35 M HA 0.467 4.951 4.480 0.006 0.000 0.221 35 M C 1.535 177.888 176.300 0.088 0.000 0.772 35 M CA -0.378 55.044 55.300 0.204 0.000 1.742 35 M CB 0.369 33.026 32.600 0.095 0.000 1.160 35 M HN 0.887 nan 8.290 nan 0.000 0.870 36 E N 1.410 121.632 120.200 0.036 0.000 2.132 36 E HA -0.245 4.108 4.350 0.006 0.000 0.218 36 E C 0.508 177.120 176.600 0.019 0.000 1.058 36 E CA 2.323 58.732 56.400 0.015 0.000 0.882 36 E CB -0.236 29.465 29.700 0.003 0.000 0.774 36 E HN 0.580 nan 8.360 nan 0.000 0.467 37 N N -1.419 117.296 118.700 0.025 0.000 2.127 37 N HA 0.153 4.897 4.740 0.006 0.000 0.229 37 N C -0.919 174.595 175.510 0.008 0.000 1.374 37 N CA -0.057 52.998 53.050 0.009 0.000 0.763 37 N CB 1.297 39.784 38.487 0.001 0.000 1.269 37 N HN 0.053 nan 8.380 nan 0.000 0.516 41 F N 1.735 121.695 119.950 0.016 0.000 2.831 41 F HA 0.669 5.199 4.527 0.005 0.000 0.334 41 F C 0.221 176.061 175.800 0.067 0.000 1.071 41 F CA -0.306 57.723 58.000 0.049 0.000 1.172 41 F CB 0.305 39.336 39.000 0.051 0.000 1.054 41 F HN 0.368 nan 8.300 nan 0.000 0.572 42 c N -0.725 117.600 118.600 -0.459 0.000 3.260 42 c HA 0.736 5.309 4.570 0.006 0.000 0.366 42 c C -0.680 173.282 174.090 -0.213 0.000 1.537 42 c CA -0.362 55.848 56.329 -0.199 0.000 1.160 42 c CB 1.410 43.829 42.510 -0.152 0.000 1.760 42 c HN 0.395 nan 8.230 nan 0.000 0.432 43 S N -1.221 114.430 115.700 -0.082 0.000 2.685 43 S HA 0.941 5.414 4.470 0.006 0.000 0.282 43 S C -0.440 174.157 174.600 -0.005 0.000 1.159 43 S CA 0.045 58.257 58.200 0.019 0.000 0.833 43 S CB 1.998 65.289 63.200 0.152 0.000 1.151 43 S HN 1.348 nan 8.310 nan 0.000 0.485 44 G N -0.303 108.527 108.800 0.049 0.000 2.687 44 G HA2 0.642 4.606 3.960 0.006 0.000 0.291 44 G HA3 0.642 4.606 3.960 0.006 0.000 0.291 44 G C -2.070 172.902 174.900 0.119 0.000 1.420 44 G CA -0.477 44.649 45.100 0.044 0.000 0.796 44 G HN 0.646 nan 8.290 nan 0.000 0.485 45 V N 0.573 120.563 119.914 0.126 0.000 2.531 45 V HA 0.378 4.502 4.120 0.006 0.000 0.301 45 V C -0.524 175.679 176.094 0.181 0.000 1.034 45 V CA -0.723 61.690 62.300 0.189 0.000 0.865 45 V CB 1.638 33.548 31.823 0.147 0.000 0.995 45 V HN 0.688 nan 8.190 nan 0.000 0.424 46 L N 6.726 128.085 121.223 0.227 0.000 2.515 46 L HA 0.201 4.544 4.340 0.006 0.000 0.281 46 L C 0.940 177.937 176.870 0.211 0.000 1.131 46 L CA 0.679 55.645 54.840 0.211 0.000 0.905 46 L CB 1.008 43.188 42.059 0.202 0.000 1.246 46 L HN 0.652 nan 8.230 nan 0.000 0.463 47 V N 1.757 121.795 119.914 0.206 0.000 3.621 47 V HA 0.379 4.503 4.120 0.006 0.000 0.285 47 V C 0.349 176.590 176.094 0.246 0.000 1.346 47 V CA -0.028 62.375 62.300 0.171 0.000 1.104 47 V CB -0.923 30.969 31.823 0.116 0.000 0.913 47 V HN 0.861 nan 8.190 nan 0.000 0.432 48 H N -0.769 118.395 119.070 0.157 0.000 3.005 48 H HA 0.291 4.851 4.556 0.006 0.000 0.311 48 H C -3.041 172.394 175.328 0.178 0.000 1.366 48 H CA -0.558 55.595 56.048 0.175 0.000 1.210 48 H CB 1.923 31.832 29.762 0.245 0.000 1.894 48 H HN -0.196 nan 8.280 nan 0.000 0.520 49 P HA -0.112 nan 4.420 nan 0.000 0.216 49 P C 0.671 178.109 177.300 0.229 0.000 1.150 49 P CA 1.586 64.724 63.100 0.063 0.000 0.843 49 P CB 0.291 31.912 31.700 -0.132 0.000 0.787 50 Q N -2.593 117.517 119.800 0.516 0.000 2.175 50 Q HA 0.131 4.475 4.340 0.006 0.000 0.225 50 Q C -1.087 174.761 176.000 -0.252 0.000 0.837 50 Q CA -0.208 55.620 55.803 0.042 0.000 1.032 50 Q CB 0.251 28.910 28.738 -0.132 0.000 1.137 50 Q HN 0.200 nan 8.270 nan 0.000 0.483 51 W N -0.276 121.088 121.300 0.107 0.000 3.097 51 W HA 0.472 5.136 4.660 0.006 0.000 0.335 51 W C -1.077 175.464 176.519 0.036 0.000 1.114 51 W CA -0.759 56.590 57.345 0.005 0.000 1.231 51 W CB 1.581 30.985 29.460 -0.094 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 5.055 125.137 119.914 0.280 0.000 2.384 52 V HA 0.350 4.474 4.120 0.006 0.000 0.287 52 V C -0.517 175.653 176.094 0.126 0.000 1.020 52 V CA -0.901 61.491 62.300 0.153 0.000 0.850 52 V CB 1.253 33.104 31.823 0.046 0.000 0.987 52 V HN 0.365 nan 8.190 nan 0.000 0.436 53 L N 5.109 126.399 121.223 0.113 0.000 2.350 53 L HA 0.787 5.130 4.340 0.006 0.000 0.275 53 L C 0.144 177.044 176.870 0.050 0.000 1.099 53 L CA 1.174 56.067 54.840 0.089 0.000 0.808 53 L CB 1.513 43.629 42.059 0.096 0.000 1.149 53 L HN 0.791 nan 8.230 nan 0.000 0.442 54 S N 2.475 118.192 115.700 0.028 0.000 2.703 54 S HA 0.840 5.314 4.470 0.006 0.000 0.273 54 S C -1.444 173.132 174.600 -0.040 0.000 1.178 54 S CA -0.211 57.978 58.200 -0.018 0.000 0.838 54 S CB 0.833 63.986 63.200 -0.077 0.000 1.178 54 S HN 1.001 nan 8.310 nan 0.000 0.494 55 A N 1.142 123.902 122.820 -0.100 0.000 2.320 55 A HA 0.697 5.021 4.320 0.006 0.000 0.287 55 A C 1.339 178.809 177.584 -0.191 0.000 1.181 55 A CA 0.257 52.200 52.037 -0.156 0.000 0.831 55 A CB 0.141 18.962 19.000 -0.299 0.000 1.102 55 A HN 1.509 nan 8.150 nan 0.000 0.513 56 A N 1.928 124.606 122.820 -0.237 0.000 1.997 56 A HA -0.227 4.097 4.320 0.006 0.000 0.221 56 A C 1.690 179.079 177.584 -0.325 0.000 1.172 56 A CA 1.932 53.717 52.037 -0.421 0.000 0.645 56 A CB -1.018 17.348 19.000 -1.057 0.000 0.813 56 A HN 1.117 nan 8.150 nan 0.000 0.454 57 H N -2.477 116.458 119.070 -0.226 0.000 2.556 57 H HA 0.124 4.684 4.556 0.006 0.000 0.273 57 H C 0.967 176.379 175.328 0.141 0.000 1.030 57 H CA 0.814 56.878 56.048 0.025 0.000 1.156 57 H CB -0.618 29.235 29.762 0.150 0.000 1.326 57 H HN 0.412 nan 8.280 nan 0.000 0.609 58 c N 0.318 118.917 118.600 -0.002 0.000 3.070 58 c HA 0.156 4.730 4.570 0.006 0.000 0.280 58 c C 1.035 175.359 174.090 0.391 0.000 1.264 58 c CA -0.739 55.699 56.329 0.182 0.000 1.690 58 c CB -1.469 41.082 42.510 0.068 0.000 2.049 58 c HN 0.609 nan 8.230 nan 0.000 0.636 59 F N 3.083 123.153 119.950 0.200 0.000 2.594 59 F HA 0.053 4.583 4.527 0.005 0.000 0.384 59 F C 0.500 176.423 175.800 0.204 0.000 1.060 59 F CA 1.409 59.582 58.000 0.289 0.000 1.278 59 F CB 0.530 39.618 39.000 0.147 0.000 0.977 59 F HN 0.280 nan 8.300 nan 0.000 0.576 60 Q N 4.066 123.390 119.800 -0.794 0.000 2.687 60 Q HA 0.216 4.560 4.340 0.006 0.000 0.305 60 Q C -0.071 175.156 176.000 -1.289 0.000 1.006 60 Q CA -0.838 54.469 55.803 -0.827 0.000 0.763 60 Q CB 1.328 29.661 28.738 -0.674 0.000 1.506 60 Q HN 0.638 nan 8.270 nan 0.000 0.459 61 N N 0.125 118.428 118.700 -0.661 0.000 2.395 61 N HA 0.001 4.745 4.740 0.006 0.000 0.175 61 N C 0.091 175.297 175.510 -0.507 0.000 1.029 61 N CA 0.654 53.439 53.050 -0.441 0.000 0.897 61 N CB 0.570 38.957 38.487 -0.167 0.000 0.991 61 N HN 0.561 nan 8.380 nan 0.000 0.441 62 S N -0.645 114.689 115.700 -0.610 0.000 2.533 62 S HA 0.580 5.054 4.470 0.006 0.000 0.271 62 S C -1.423 172.871 174.600 -0.510 0.000 1.143 62 S CA -0.896 57.021 58.200 -0.472 0.000 0.891 62 S CB 1.086 64.161 63.200 -0.210 0.000 1.105 62 S HN 0.071 nan 8.310 nan 0.000 0.468 63 Y N 0.203 120.477 120.300 -0.043 0.000 2.549 63 Y HA 0.678 5.231 4.550 0.005 0.000 0.339 63 Y C 0.403 176.304 175.900 0.000 0.000 1.053 63 Y CA -1.066 57.042 58.100 0.012 0.000 1.105 63 Y CB 2.246 40.713 38.460 0.011 0.000 1.258 63 Y HN 0.678 nan 8.280 nan 0.000 0.478 64 T N 3.138 117.801 114.554 0.182 0.000 3.250 64 T HA 0.451 4.805 4.350 0.006 0.000 0.391 64 T C -0.258 174.465 174.700 0.038 0.000 1.502 64 T CA -0.423 61.725 62.100 0.079 0.000 1.320 64 T CB -0.679 68.219 68.868 0.050 0.000 1.102 64 T HN 0.353 nan 8.240 nan 0.000 0.610 65 I N 2.099 122.686 120.570 0.028 0.000 2.496 65 I HA 0.426 4.600 4.170 0.006 0.000 0.285 65 I C 1.080 177.178 176.117 -0.032 0.000 1.080 65 I CA -0.177 61.111 61.300 -0.021 0.000 1.404 65 I CB 0.801 38.790 38.000 -0.018 0.000 1.403 65 I HN 0.552 nan 8.210 nan 0.000 0.539 66 G N 7.235 115.998 108.800 -0.062 0.000 2.384 66 G HA2 0.643 4.606 3.960 0.006 0.000 0.316 66 G HA3 0.643 4.606 3.960 0.006 0.000 0.316 66 G C -0.560 174.335 174.900 -0.010 0.000 1.160 66 G CA -0.431 44.634 45.100 -0.057 0.000 0.936 66 G HN 0.411 nan 8.290 nan 0.000 0.455 70 L N -0.579 120.759 121.223 0.191 0.000 2.469 70 L HA 0.695 5.039 4.340 0.006 0.000 0.253 70 L C 1.218 178.243 176.870 0.260 0.000 1.143 70 L CA -0.542 54.426 54.840 0.215 0.000 0.804 70 L CB 1.239 43.378 42.059 0.132 0.000 1.214 70 L HN 0.256 nan 8.230 nan 0.000 0.476 71 H N -1.604 117.552 119.070 0.144 0.000 2.526 71 H HA 0.142 4.703 4.556 0.007 0.000 0.181 71 H C 0.069 175.554 175.328 0.260 0.000 0.885 71 H CA 0.426 56.515 56.048 0.067 0.000 0.889 71 H CB 0.498 30.117 29.762 -0.239 0.000 1.050 71 H HN 0.579 nan 8.280 nan 0.000 0.465 72 S N 0.988 116.793 115.700 0.176 0.000 2.621 72 S HA 0.387 4.861 4.470 0.006 0.000 0.302 72 S C -0.177 174.423 174.600 -0.000 0.000 1.093 72 S CA -0.939 57.322 58.200 0.101 0.000 1.017 72 S CB 1.514 64.765 63.200 0.086 0.000 1.077 72 S HN 0.284 nan 8.310 nan 0.000 0.517 73 L N 2.311 123.456 121.223 -0.130 0.000 2.505 73 L HA 0.302 4.645 4.340 0.006 0.000 0.275 73 L C 1.079 177.863 176.870 -0.143 0.000 1.264 73 L CA 0.085 54.759 54.840 -0.276 0.000 1.148 73 L CB -0.934 40.928 42.059 -0.328 0.000 1.377 73 L HN 1.031 nan 8.230 nan 0.000 0.442 74 A N 1.487 124.285 122.820 -0.036 0.000 1.757 74 A HA 0.018 4.342 4.320 0.006 0.000 0.205 74 A C 1.016 178.603 177.584 0.004 0.000 1.791 74 A CA -0.109 51.917 52.037 -0.018 0.000 1.282 74 A CB 0.280 19.261 19.000 -0.033 0.000 1.297 74 A HN 0.593 nan 8.150 nan 0.000 0.422 75 D N 0.512 120.912 120.400 -0.000 0.000 3.008 75 D HA 0.119 4.763 4.640 0.006 0.000 0.242 75 D C 0.266 176.574 176.300 0.015 0.000 1.222 75 D CA 0.254 54.258 54.000 0.006 0.000 0.883 75 D CB 0.175 40.975 40.800 -0.000 0.000 1.110 75 D HN 0.573 nan 8.370 nan 0.000 0.455 76 Q N -0.465 119.352 119.800 0.027 0.000 1.921 76 Q HA 0.065 4.409 4.340 0.006 0.000 0.192 76 Q C -0.590 175.448 176.000 0.063 0.000 0.755 76 Q CA -0.173 55.653 55.803 0.039 0.000 0.904 76 Q CB 1.247 30.010 28.738 0.041 0.000 1.222 76 Q HN 0.136 nan 8.270 nan 0.000 0.417 77 E N 1.064 121.304 120.200 0.067 0.000 2.216 77 E HA 0.252 4.606 4.350 0.006 0.000 0.260 77 E C -2.241 174.397 176.600 0.064 0.000 0.880 77 E CA -1.732 54.732 56.400 0.107 0.000 0.765 77 E CB 2.133 31.928 29.700 0.157 0.000 1.174 77 E HN -0.075 nan 8.360 nan 0.000 0.417 78 P HA -0.173 nan 4.420 nan 0.000 0.207 78 P C 1.218 178.507 177.300 -0.018 0.000 0.938 78 P CA 1.383 64.477 63.100 -0.010 0.000 0.948 78 P CB 0.109 31.781 31.700 -0.046 0.000 0.643 79 G N -0.663 108.103 108.800 -0.057 0.000 2.657 79 G HA2 -0.135 3.828 3.960 0.006 0.000 0.210 79 G HA3 -0.135 3.828 3.960 0.006 0.000 0.210 79 G C 0.385 175.280 174.900 -0.008 0.000 1.145 79 G CA 0.517 45.589 45.100 -0.047 0.000 0.776 79 G HN 0.522 nan 8.290 nan 0.000 0.540 80 S N -0.982 114.731 115.700 0.022 0.000 2.568 80 S HA 0.386 4.859 4.470 0.006 0.000 0.282 80 S C -0.202 174.408 174.600 0.016 0.000 1.338 80 S CA -0.240 57.984 58.200 0.039 0.000 1.045 80 S CB 1.426 64.659 63.200 0.055 0.000 0.873 80 S HN 0.356 nan 8.310 nan 0.000 0.516 81 Q N 1.609 121.417 119.800 0.014 0.000 2.295 81 Q HA 0.295 4.639 4.340 0.006 0.000 0.259 81 Q C -1.085 174.914 176.000 -0.001 0.000 0.966 81 Q CA -0.465 55.340 55.803 0.004 0.000 0.763 81 Q CB 1.756 30.497 28.738 0.004 0.000 1.283 81 Q HN 0.677 nan 8.270 nan 0.000 0.445 82 M N 3.696 123.291 119.600 -0.008 0.000 3.213 82 M HA 0.126 4.610 4.480 0.006 0.000 0.275 82 M C 0.185 176.479 176.300 -0.009 0.000 1.424 82 M CA -0.095 55.197 55.300 -0.014 0.000 1.561 82 M CB -0.951 31.637 32.600 -0.020 0.000 1.109 82 M HN 0.438 nan 8.290 nan 0.000 0.552 83 V N 0.548 120.459 119.914 -0.006 0.000 3.546 83 V HA 0.417 4.541 4.120 0.006 0.000 0.296 83 V C 0.207 176.302 176.094 0.002 0.000 1.082 83 V CA -0.397 61.900 62.300 -0.005 0.000 1.086 83 V CB 0.866 32.685 31.823 -0.007 0.000 1.174 83 V HN 0.703 nan 8.190 nan 0.000 0.464 84 E N -0.056 120.145 120.200 0.001 0.000 2.343 84 E HA 0.818 5.172 4.350 0.006 0.000 0.270 84 E C -0.762 175.847 176.600 0.014 0.000 0.895 84 E CA -0.637 55.772 56.400 0.015 0.000 0.767 84 E CB 2.219 31.921 29.700 0.003 0.000 1.248 84 E HN 1.223 nan 8.360 nan 0.000 0.440 85 A N 0.355 123.206 122.820 0.051 0.000 2.610 85 A HA 0.594 4.918 4.320 0.006 0.000 0.291 85 A C -0.353 177.280 177.584 0.082 0.000 1.086 85 A CA -0.187 51.883 52.037 0.055 0.000 0.677 85 A CB 1.347 20.384 19.000 0.063 0.000 1.278 85 A HN 0.629 nan 8.150 nan 0.000 0.414 86 S N -0.285 115.441 115.700 0.043 0.000 2.546 86 S HA 0.240 4.714 4.470 0.006 0.000 0.282 86 S C 0.093 174.707 174.600 0.023 0.000 1.074 86 S CA 0.099 58.288 58.200 -0.019 0.000 1.254 86 S CB -0.349 62.818 63.200 -0.055 0.000 1.103 86 S HN 1.016 nan 8.310 nan 0.000 0.589 87 L N 4.093 125.342 121.223 0.044 0.000 2.325 87 L HA 0.560 4.904 4.340 0.006 0.000 0.284 87 L C -1.005 175.967 176.870 0.169 0.000 1.089 87 L CA -0.016 54.870 54.840 0.077 0.000 0.836 87 L CB 0.825 42.896 42.059 0.019 0.000 1.184 87 L HN 0.419 nan 8.230 nan 0.000 0.444 88 S N 3.863 119.711 115.700 0.246 0.000 2.513 88 S HA 0.669 5.143 4.470 0.006 0.000 0.299 88 S C -0.589 174.232 174.600 0.369 0.000 1.087 88 S CA -0.800 57.600 58.200 0.333 0.000 1.012 88 S CB 2.209 65.639 63.200 0.383 0.000 1.044 88 S HN 0.319 nan 8.310 nan 0.000 0.485 89 V N 3.058 123.188 119.914 0.360 0.000 2.349 89 V HA 0.393 4.516 4.120 0.006 0.000 0.284 89 V C 0.200 176.544 176.094 0.418 0.000 1.014 89 V CA -0.713 61.796 62.300 0.350 0.000 0.826 89 V CB 0.883 32.861 31.823 0.259 0.000 1.009 89 V HN 0.808 nan 8.190 nan 0.000 0.431 90 R N 2.017 122.720 120.500 0.339 0.000 2.615 90 R HA 0.301 4.645 4.340 0.006 0.000 0.270 90 R C 0.208 176.620 176.300 0.186 0.000 1.081 90 R CA -0.708 55.520 56.100 0.213 0.000 1.154 90 R CB 0.670 31.020 30.300 0.083 0.000 1.063 90 R HN 0.711 nan 8.270 nan 0.000 0.519 91 H N 3.141 122.088 119.070 -0.204 0.000 2.848 91 H HA 0.022 4.582 4.556 0.006 0.000 0.341 91 H C -1.650 173.580 175.328 -0.163 0.000 1.060 91 H CA -1.632 54.095 56.048 -0.534 0.000 1.444 91 H CB 1.286 30.484 29.762 -0.941 0.000 1.446 91 H HN 0.307 nan 8.280 nan 0.000 0.583 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 0.608 177.974 177.300 0.109 0.000 1.158 92 P CA 1.597 64.648 63.100 -0.082 0.000 0.895 92 P CB 0.338 31.925 31.700 -0.188 0.000 0.792 93 E N -2.227 118.187 120.200 0.357 0.000 2.403 93 E HA -0.006 4.348 4.350 0.006 0.000 0.188 93 E C 0.277 176.938 176.600 0.102 0.000 1.056 93 E CA -0.417 56.100 56.400 0.194 0.000 0.892 93 E CB -0.884 28.923 29.700 0.177 0.000 1.049 93 E HN 0.381 nan 8.360 nan 0.000 0.465 94 Y N 2.596 122.907 120.300 0.019 0.000 2.702 94 Y HA -0.129 4.424 4.550 0.005 0.000 0.336 94 Y C 1.223 177.080 175.900 -0.072 0.000 1.235 94 Y CA 0.158 58.219 58.100 -0.065 0.000 1.492 94 Y CB 0.221 38.656 38.460 -0.043 0.000 1.308 94 Y HN 0.139 nan 8.280 nan 0.000 0.589 95 N N 2.786 120.982 118.700 -0.841 0.000 2.713 95 N HA -0.251 4.493 4.740 0.006 0.000 0.251 95 N C -1.239 174.030 175.510 -0.401 0.000 1.117 95 N CA 0.961 53.545 53.050 -0.777 0.000 0.770 95 N CB -0.423 37.395 38.487 -1.114 0.000 1.137 95 N HN 0.647 nan 8.380 nan 0.000 0.566 96 R N 0.209 120.532 120.500 -0.295 0.000 2.545 96 R HA 0.391 4.735 4.340 0.006 0.000 0.289 96 R C -2.527 173.612 176.300 -0.269 0.000 1.327 96 R CA -1.162 54.804 56.100 -0.224 0.000 1.040 96 R CB 1.732 31.942 30.300 -0.149 0.000 1.176 96 R HN 0.088 nan 8.270 nan 0.000 0.518 97 P HA 0.048 nan 4.420 nan 0.000 0.273 97 P C -0.092 177.053 177.300 -0.259 0.000 1.250 97 P CA -0.860 62.086 63.100 -0.256 0.000 0.793 97 P CB 0.521 32.079 31.700 -0.236 0.000 1.011 98 L N 2.358 123.453 121.223 -0.214 0.000 2.640 98 L HA -0.111 4.232 4.340 0.006 0.000 0.280 98 L C 0.755 177.468 176.870 -0.261 0.000 1.229 98 L CA 0.932 55.632 54.840 -0.233 0.000 0.919 98 L CB -1.299 40.649 42.059 -0.184 0.000 1.168 98 L HN 0.402 nan 8.230 nan 0.000 0.496 99 L N 2.149 123.189 121.223 -0.306 0.000 5.198 99 L HA -0.310 4.034 4.340 0.006 0.000 0.414 99 L C 0.992 177.803 176.870 -0.098 0.000 0.922 99 L CA 0.762 55.440 54.840 -0.271 0.000 1.585 99 L CB -2.025 39.730 42.059 -0.506 0.000 1.671 99 L HN 0.880 nan 8.230 nan 0.000 0.621 100 A N 0.199 122.935 122.820 -0.141 0.000 2.327 100 A HA 0.497 4.821 4.320 0.006 0.000 0.255 100 A C 1.025 178.620 177.584 0.018 0.000 1.099 100 A CA 0.770 52.771 52.037 -0.061 0.000 0.801 100 A CB -0.057 18.751 19.000 -0.320 0.000 1.062 100 A HN 0.549 nan 8.150 nan 0.000 0.496 101 N N -0.305 118.439 118.700 0.074 0.000 2.714 101 N HA -0.167 4.577 4.740 0.006 0.000 0.252 101 N C -0.578 174.882 175.510 -0.082 0.000 1.014 101 N CA 1.031 54.010 53.050 -0.118 0.000 0.735 101 N CB -0.795 37.519 38.487 -0.288 0.000 0.924 101 N HN 0.680 nan 8.380 nan 0.000 0.540 102 D N 1.050 121.482 120.400 0.052 0.000 2.982 102 D HA 0.110 4.754 4.640 0.006 0.000 0.238 102 D C -0.074 176.152 176.300 -0.124 0.000 1.168 102 D CA -0.067 53.984 54.000 0.085 0.000 0.947 102 D CB -0.285 40.665 40.800 0.249 0.000 1.147 102 D HN 0.584 nan 8.370 nan 0.000 0.450 103 L N -2.068 118.976 121.223 -0.297 0.000 2.341 103 L HA 0.740 5.084 4.340 0.006 0.000 0.267 103 L C -0.698 176.084 176.870 -0.147 0.000 1.009 103 L CA -1.118 53.581 54.840 -0.235 0.000 0.819 103 L CB 2.278 44.143 42.059 -0.324 0.000 1.323 103 L HN -0.073 nan 8.230 nan 0.000 0.425 104 M N 3.185 122.796 119.600 0.018 0.000 2.322 104 M HA 0.499 4.983 4.480 0.006 0.000 0.286 104 M C -2.302 174.123 176.300 0.207 0.000 1.111 104 M CA -0.470 54.931 55.300 0.168 0.000 0.941 104 M CB 2.412 35.077 32.600 0.108 0.000 1.671 104 M HN 0.738 nan 8.290 nan 0.000 0.470 105 L N 5.505 126.898 121.223 0.284 0.000 2.275 105 L HA 0.542 4.886 4.340 0.006 0.000 0.288 105 L C -0.736 176.312 176.870 0.297 0.000 1.046 105 L CA -0.497 54.459 54.840 0.194 0.000 0.805 105 L CB 1.479 43.493 42.059 -0.075 0.000 1.193 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 4.020 124.737 120.570 0.245 0.000 2.339 106 I HA 0.254 4.427 4.170 0.006 0.000 0.290 106 I C 0.036 176.250 176.117 0.162 0.000 0.994 106 I CA -0.571 60.806 61.300 0.128 0.000 1.191 106 I CB 1.570 39.457 38.000 -0.188 0.000 1.343 106 I HN 0.525 nan 8.210 nan 0.000 0.458 107 K N 7.407 127.747 120.400 -0.100 0.000 2.248 107 K HA 0.474 4.798 4.320 0.006 0.000 0.281 107 K C -0.773 175.589 176.600 -0.396 0.000 1.054 107 K CA -0.553 55.260 56.287 -0.791 0.000 0.903 107 K CB 0.769 32.539 32.500 -1.216 0.000 1.077 107 K HN 0.518 nan 8.250 nan 0.000 0.474 108 L N 4.120 125.126 121.223 -0.363 0.000 2.439 108 L HA 0.021 4.364 4.340 0.006 0.000 0.269 108 L C 1.205 177.964 176.870 -0.184 0.000 1.179 108 L CA -0.504 54.226 54.840 -0.183 0.000 0.828 108 L CB 0.580 42.565 42.059 -0.125 0.000 1.106 108 L HN 0.763 nan 8.230 nan 0.000 0.467 109 D N 0.975 121.312 120.400 -0.105 0.000 2.088 109 D HA -0.160 4.484 4.640 0.006 0.000 0.191 109 D C 0.701 176.947 176.300 -0.089 0.000 0.992 109 D CA 1.481 55.427 54.000 -0.090 0.000 0.831 109 D CB 0.193 40.962 40.800 -0.052 0.000 0.973 109 D HN 0.604 nan 8.370 nan 0.000 0.447 110 E N 0.781 120.941 120.200 -0.067 0.000 2.145 110 E HA 0.238 4.592 4.350 0.006 0.000 0.270 110 E C -0.681 175.890 176.600 -0.049 0.000 0.906 110 E CA -0.358 56.011 56.400 -0.052 0.000 0.761 110 E CB 1.295 30.975 29.700 -0.034 0.000 1.116 110 E HN -0.086 nan 8.360 nan 0.000 0.408 111 S N 3.449 119.122 115.700 -0.045 0.000 2.558 111 S HA 0.026 4.500 4.470 0.006 0.000 0.293 111 S C 0.326 174.923 174.600 -0.006 0.000 1.292 111 S CA -0.291 57.898 58.200 -0.018 0.000 1.063 111 S CB 0.104 63.307 63.200 0.006 0.000 0.831 111 S HN 0.448 nan 8.310 nan 0.000 0.499 112 V N 3.129 123.048 119.914 0.007 0.000 2.997 112 V HA 0.708 4.832 4.120 0.006 0.000 0.311 112 V C 0.222 176.318 176.094 0.003 0.000 1.066 112 V CA -0.842 61.461 62.300 0.006 0.000 1.039 112 V CB 1.457 33.289 31.823 0.016 0.000 1.081 112 V HN 0.810 nan 8.190 nan 0.000 0.467 113 S N 1.616 117.315 115.700 -0.001 0.000 2.422 113 S HA 0.320 4.794 4.470 0.006 0.000 0.308 113 S C -0.125 174.473 174.600 -0.004 0.000 1.097 113 S CA -0.461 57.735 58.200 -0.006 0.000 1.099 113 S CB 0.318 63.513 63.200 -0.009 0.000 0.976 113 S HN 0.863 nan 8.310 nan 0.000 0.471 114 E N 2.805 123.002 120.200 -0.005 0.000 2.562 114 E HA -0.011 4.343 4.350 0.006 0.000 0.241 114 E C 0.731 177.327 176.600 -0.007 0.000 1.136 114 E CA -0.051 56.349 56.400 -0.000 0.000 0.952 114 E CB 0.113 29.814 29.700 0.000 0.000 0.975 114 E HN 0.606 nan 8.360 nan 0.000 0.494 115 S N 2.253 117.946 115.700 -0.011 0.000 2.566 115 S HA 0.092 4.566 4.470 0.006 0.000 0.277 115 S C 0.983 175.563 174.600 -0.033 0.000 1.150 115 S CA -0.563 57.622 58.200 -0.024 0.000 1.032 115 S CB 1.213 64.394 63.200 -0.031 0.000 1.157 115 S HN 0.463 nan 8.310 nan 0.000 0.507 116 D N 0.351 120.719 120.400 -0.053 0.000 2.123 116 D HA -0.053 4.591 4.640 0.006 0.000 0.200 116 D C 1.672 177.921 176.300 -0.085 0.000 0.976 116 D CA 1.924 55.884 54.000 -0.068 0.000 0.831 116 D CB -0.277 40.471 40.800 -0.087 0.000 0.974 116 D HN 0.770 nan 8.370 nan 0.000 0.469 117 T N -1.893 112.599 114.554 -0.104 0.000 3.105 117 T HA 0.323 4.676 4.350 0.006 0.000 0.253 117 T C 0.885 175.574 174.700 -0.019 0.000 1.047 117 T CA -0.270 61.778 62.100 -0.086 0.000 0.944 117 T CB 0.208 68.947 68.868 -0.215 0.000 1.016 117 T HN 0.004 nan 8.240 nan 0.000 0.544 118 I N 1.521 122.076 120.570 -0.024 0.000 2.583 118 I HA 0.472 4.646 4.170 0.006 0.000 0.276 118 I C -0.461 175.663 176.117 0.011 0.000 1.089 118 I CA -0.738 60.561 61.300 -0.002 0.000 1.103 118 I CB 1.473 39.481 38.000 0.014 0.000 1.209 118 I HN 0.064 nan 8.210 nan 0.000 0.484 119 R N 3.382 123.895 120.500 0.023 0.000 2.807 119 R HA 0.657 5.000 4.340 0.006 0.000 0.276 119 R C -0.301 176.102 176.300 0.172 0.000 0.979 119 R CA -0.398 55.747 56.100 0.075 0.000 0.928 119 R CB 2.274 32.617 30.300 0.073 0.000 1.191 119 R HN 0.616 nan 8.270 nan 0.000 0.471 120 S N 3.060 118.858 115.700 0.162 0.000 2.646 120 S HA 0.492 4.966 4.470 0.006 0.000 0.276 120 S C 0.000 174.733 174.600 0.221 0.000 1.222 120 S CA -0.781 57.541 58.200 0.203 0.000 1.014 120 S CB 1.061 64.338 63.200 0.128 0.000 0.991 120 S HN 0.587 nan 8.310 nan 0.000 0.533 121 I N 1.161 121.826 120.570 0.159 0.000 2.846 121 I HA 0.565 4.739 4.170 0.006 0.000 0.307 121 I C -0.461 175.602 176.117 -0.089 0.000 1.053 121 I CA -0.645 60.621 61.300 -0.056 0.000 1.050 121 I CB 2.259 39.980 38.000 -0.465 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 6.046 121.651 115.700 -0.157 0.000 2.617 122 S HA 0.606 5.080 4.470 0.006 0.000 0.283 122 S C -0.404 174.194 174.600 -0.003 0.000 1.189 122 S CA -0.777 57.385 58.200 -0.064 0.000 1.036 122 S CB 1.419 64.586 63.200 -0.054 0.000 1.014 122 S HN 0.469 nan 8.310 nan 0.000 0.522 123 I N 2.008 122.622 120.570 0.073 0.000 2.371 123 I HA 0.363 4.536 4.170 0.006 0.000 0.290 123 I C 0.862 177.074 176.117 0.159 0.000 1.028 123 I CA -0.544 60.814 61.300 0.097 0.000 1.345 123 I CB 0.887 38.937 38.000 0.084 0.000 1.407 123 I HN 0.876 nan 8.210 nan 0.000 0.501 124 A N 5.401 128.299 122.820 0.131 0.000 2.540 124 A HA 0.291 4.615 4.320 0.006 0.000 0.239 124 A C 0.562 178.101 177.584 -0.075 0.000 1.061 124 A CA 0.028 52.044 52.037 -0.035 0.000 0.758 124 A CB 0.012 18.936 19.000 -0.127 0.000 0.991 124 A HN 0.819 nan 8.150 nan 0.000 0.502 128 c N 2.114 120.603 118.600 -0.185 0.000 2.370 128 c HA 0.527 5.101 4.570 0.006 0.000 0.354 128 c C -2.035 171.893 174.090 -0.271 0.000 1.218 128 c CA -0.976 55.218 56.329 -0.226 0.000 2.154 128 c CB 0.088 42.492 42.510 -0.177 0.000 2.391 128 c HN 0.585 nan 8.230 nan 0.000 0.540 129 P HA 0.047 nan 4.420 nan 0.000 0.265 129 P C 0.099 177.267 177.300 -0.221 0.000 1.167 129 P CA 0.722 63.571 63.100 -0.419 0.000 0.760 129 P CB 0.277 31.503 31.700 -0.789 0.000 0.783 133 G N 1.298 110.103 108.800 0.007 0.000 2.299 133 G HA2 -0.259 3.704 3.960 0.006 0.000 0.237 133 G HA3 -0.259 3.704 3.960 0.006 0.000 0.237 133 G C 0.487 175.387 174.900 -0.001 0.000 1.027 133 G CA 0.429 45.531 45.100 0.004 0.000 0.619 133 G HN 1.339 nan 8.290 nan 0.000 0.513 134 N N 1.325 120.018 118.700 -0.011 0.000 2.412 134 N HA 0.283 5.027 4.740 0.006 0.000 0.254 134 N C 0.108 175.612 175.510 -0.009 0.000 1.232 134 N CA 1.215 54.254 53.050 -0.019 0.000 0.880 134 N CB 0.915 39.378 38.487 -0.040 0.000 1.076 134 N HN 0.428 nan 8.380 nan 0.000 0.458 135 S N 2.511 118.207 115.700 -0.007 0.000 2.508 135 S HA 0.549 5.023 4.470 0.006 0.000 0.284 135 S C -0.188 174.408 174.600 -0.007 0.000 1.192 135 S CA -0.574 57.625 58.200 -0.002 0.000 1.070 135 S CB 0.277 63.479 63.200 0.003 0.000 1.004 135 S HN 0.569 nan 8.310 nan 0.000 0.493 136 c N 3.312 121.905 118.600 -0.011 0.000 3.256 136 c HA 0.830 5.404 4.570 0.006 0.000 0.361 136 c C -0.559 173.523 174.090 -0.013 0.000 1.665 136 c CA -0.883 55.435 56.329 -0.019 0.000 1.445 136 c CB 0.998 43.482 42.510 -0.043 0.000 2.144 136 c HN 0.924 nan 8.230 nan 0.000 0.448 137 L N 1.029 122.245 121.223 -0.010 0.000 2.409 137 L HA 0.944 5.288 4.340 0.006 0.000 0.262 137 L C -0.950 175.925 176.870 0.008 0.000 0.992 137 L CA -0.216 54.630 54.840 0.010 0.000 0.817 137 L CB 1.856 43.939 42.059 0.040 0.000 1.350 137 L HN 0.701 nan 8.230 nan 0.000 0.411 138 V N 2.566 122.493 119.914 0.021 0.000 2.925 138 V HA 0.971 5.095 4.120 0.006 0.000 0.311 138 V C -1.143 174.973 176.094 0.035 0.000 1.104 138 V CA 0.544 62.871 62.300 0.045 0.000 0.954 138 V CB 2.354 34.222 31.823 0.076 0.000 1.022 138 V HN 1.120 nan 8.190 nan 0.000 0.427 139 S N 3.229 118.945 115.700 0.026 0.000 2.588 139 S HA 1.062 5.535 4.470 0.006 0.000 0.275 139 S C -0.233 174.296 174.600 -0.118 0.000 1.130 139 S CA -0.195 57.963 58.200 -0.070 0.000 0.855 139 S CB 1.617 64.757 63.200 -0.098 0.000 1.116 139 S HN 2.400 nan 8.310 nan 0.000 0.472 140 G N -0.248 108.393 108.800 -0.264 0.000 2.328 140 G HA2 0.393 4.357 3.960 0.006 0.000 0.295 140 G HA3 0.393 4.357 3.960 0.006 0.000 0.295 140 G C -1.323 173.403 174.900 -0.291 0.000 1.413 140 G CA -0.812 44.139 45.100 -0.250 0.000 0.817 140 G HN 0.655 nan 8.290 nan 0.000 0.546 141 W N 1.150 122.436 121.300 -0.024 0.000 3.102 141 W HA 0.379 5.041 4.660 0.004 0.000 0.401 141 W C 1.107 177.619 176.519 -0.011 0.000 1.070 141 W CA -0.133 57.191 57.345 -0.035 0.000 1.921 141 W CB 0.851 30.279 29.460 -0.053 0.000 1.118 141 W HN 0.802 nan 8.180 nan 0.000 0.647 142 G N 0.927 109.826 108.800 0.166 0.000 2.653 142 G HA2 0.290 4.253 3.960 0.006 0.000 0.265 142 G HA3 0.290 4.253 3.960 0.006 0.000 0.265 142 G C -0.286 174.671 174.900 0.095 0.000 1.237 142 G CA -0.627 44.549 45.100 0.127 0.000 0.946 142 G HN -0.112 nan 8.290 nan 0.000 0.522 143 L N -0.643 120.629 121.223 0.082 0.000 2.529 143 L HA 0.073 4.417 4.340 0.006 0.000 0.287 143 L C 0.822 177.723 176.870 0.050 0.000 1.241 143 L CA 0.687 55.566 54.840 0.064 0.000 0.857 143 L CB 0.152 42.247 42.059 0.059 0.000 1.113 143 L HN 0.258 nan 8.230 nan 0.000 0.504 144 L N 1.736 122.984 121.223 0.042 0.000 2.416 144 L HA 0.438 4.782 4.340 0.006 0.000 0.263 144 L C 1.517 178.405 176.870 0.030 0.000 1.065 144 L CA -0.492 54.367 54.840 0.032 0.000 0.798 144 L CB 0.725 42.800 42.059 0.027 0.000 1.267 144 L HN 0.769 nan 8.230 nan 0.000 0.467 145 A N 0.798 123.633 122.820 0.025 0.000 2.032 145 A HA -0.219 4.105 4.320 0.006 0.000 0.221 145 A C 1.467 179.065 177.584 0.023 0.000 1.165 145 A CA 2.218 54.269 52.037 0.024 0.000 0.645 145 A CB -1.040 17.972 19.000 0.020 0.000 0.807 145 A HN 0.930 nan 8.150 nan 0.000 0.453 146 N N -0.913 117.801 118.700 0.023 0.000 2.383 146 N HA 0.373 5.117 4.740 0.006 0.000 0.192 146 N C 0.874 176.399 175.510 0.025 0.000 1.141 146 N CA 0.807 53.871 53.050 0.022 0.000 0.851 146 N CB -0.437 38.063 38.487 0.021 0.000 0.976 146 N HN 0.834 nan 8.380 nan 0.000 0.465 151 M N 3.980 123.610 119.600 0.050 0.000 2.211 151 M HA 0.340 4.824 4.480 0.006 0.000 0.356 151 M C -1.746 174.594 176.300 0.067 0.000 1.216 151 M CA -1.951 53.389 55.300 0.067 0.000 1.134 151 M CB 0.455 33.096 32.600 0.068 0.000 1.564 151 M HN 0.271 nan 8.290 nan 0.000 0.463 152 P HA 0.249 nan 4.420 nan 0.000 0.276 152 P C 0.304 177.665 177.300 0.102 0.000 1.252 152 P CA -0.136 63.008 63.100 0.074 0.000 0.802 152 P CB 0.467 32.197 31.700 0.050 0.000 1.035 153 T N -2.289 112.305 114.554 0.067 0.000 3.035 153 T HA 0.158 4.512 4.350 0.006 0.000 0.259 153 T C 1.030 175.779 174.700 0.081 0.000 1.078 153 T CA 0.402 62.542 62.100 0.065 0.000 1.132 153 T CB -0.497 68.394 68.868 0.039 0.000 0.900 153 T HN 0.417 nan 8.240 nan 0.000 0.480 154 V N -1.187 118.736 119.914 0.014 0.000 3.126 154 V HA 0.765 4.889 4.120 0.006 0.000 0.314 154 V C -0.337 175.565 176.094 -0.320 0.000 1.138 154 V CA -1.973 60.220 62.300 -0.178 0.000 1.034 154 V CB 1.435 32.990 31.823 -0.447 0.000 1.075 154 V HN 0.167 nan 8.190 nan 0.000 0.442 155 L N 2.591 123.402 121.223 -0.687 0.000 2.513 155 L HA 0.331 4.675 4.340 0.006 0.000 0.272 155 L C 0.211 176.751 176.870 -0.551 0.000 1.187 155 L CA 0.931 55.137 54.840 -1.058 0.000 0.895 155 L CB -0.029 41.397 42.059 -1.056 0.000 1.147 155 L HN 0.817 nan 8.230 nan 0.000 0.483 156 Q N 3.998 123.523 119.800 -0.459 0.000 2.214 156 Q HA 0.479 4.823 4.340 0.006 0.000 0.251 156 Q C -0.800 175.093 176.000 -0.178 0.000 0.936 156 Q CA -0.333 55.334 55.803 -0.226 0.000 0.894 156 Q CB 1.830 30.481 28.738 -0.144 0.000 1.252 156 Q HN 0.777 nan 8.270 nan 0.000 0.448 157 c N 0.194 118.736 118.600 -0.096 0.000 2.971 157 c HA 0.909 5.482 4.570 0.006 0.000 0.310 157 c C -0.366 173.712 174.090 -0.020 0.000 1.285 157 c CA -0.641 55.655 56.329 -0.055 0.000 1.593 157 c CB 2.314 44.801 42.510 -0.038 0.000 2.076 157 c HN 0.650 nan 8.230 nan 0.000 0.472 158 V N 1.757 121.670 119.914 -0.001 0.000 3.234 158 V HA 0.446 4.570 4.120 0.006 0.000 0.280 158 V C -1.865 174.238 176.094 0.016 0.000 1.580 158 V CA -0.421 61.885 62.300 0.010 0.000 1.032 158 V CB 2.529 34.362 31.823 0.017 0.000 1.203 158 V HN 1.020 nan 8.190 nan 0.000 0.459 159 N N 1.525 120.235 118.700 0.016 0.000 2.405 159 N HA 0.835 5.579 4.740 0.006 0.000 0.299 159 N C -1.062 174.458 175.510 0.017 0.000 1.075 159 N CA -0.255 52.803 53.050 0.014 0.000 0.884 159 N CB 2.079 40.574 38.487 0.013 0.000 1.194 159 N HN 0.810 nan 8.380 nan 0.000 0.491 160 V N -1.524 118.395 119.914 0.010 0.000 3.012 160 V HA 0.741 4.865 4.120 0.006 0.000 0.307 160 V C -0.522 175.579 176.094 0.012 0.000 1.166 160 V CA -0.832 61.480 62.300 0.020 0.000 0.974 160 V CB 1.819 33.663 31.823 0.034 0.000 1.040 160 V HN 0.545 nan 8.190 nan 0.000 0.428 161 S N 1.434 117.150 115.700 0.027 0.000 2.593 161 S HA 0.728 5.202 4.470 0.006 0.000 0.297 161 S C -0.143 174.488 174.600 0.052 0.000 1.112 161 S CA -0.661 57.555 58.200 0.027 0.000 1.043 161 S CB 1.823 65.036 63.200 0.022 0.000 1.054 161 S HN 0.856 nan 8.310 nan 0.000 0.516 162 V N 2.604 122.551 119.914 0.055 0.000 2.655 162 V HA 0.141 4.264 4.120 0.006 0.000 0.300 162 V C 0.174 176.322 176.094 0.090 0.000 1.044 162 V CA -0.115 62.248 62.300 0.105 0.000 1.095 162 V CB 0.715 32.575 31.823 0.062 0.000 0.952 162 V HN 0.640 nan 8.190 nan 0.000 0.485 163 V N 4.362 124.349 119.914 0.122 0.000 2.713 163 V HA 0.396 4.519 4.120 0.006 0.000 0.307 163 V C 0.507 176.646 176.094 0.076 0.000 1.052 163 V CA -0.501 61.851 62.300 0.086 0.000 0.967 163 V CB 2.107 33.986 31.823 0.093 0.000 1.019 163 V HN 1.062 nan 8.190 nan 0.000 0.459 164 S N 1.522 117.246 115.700 0.040 0.000 2.579 164 S HA 0.083 4.557 4.470 0.006 0.000 0.275 164 S C 1.015 175.617 174.600 0.004 0.000 1.345 164 S CA 0.172 58.383 58.200 0.019 0.000 1.031 164 S CB 0.697 63.897 63.200 0.001 0.000 0.892 164 S HN 0.854 nan 8.310 nan 0.000 0.529 165 E N 0.955 121.149 120.200 -0.010 0.000 2.058 165 E HA -0.267 4.087 4.350 0.006 0.000 0.194 165 E C 1.917 178.436 176.600 -0.136 0.000 0.997 165 E CA 1.632 57.996 56.400 -0.061 0.000 0.801 165 E CB -0.203 29.479 29.700 -0.031 0.000 0.746 165 E HN 0.913 nan 8.360 nan 0.000 0.450 166 E N -0.106 120.045 120.200 -0.082 0.000 2.012 166 E HA -0.210 4.144 4.350 0.006 0.000 0.197 166 E C 2.145 178.695 176.600 -0.083 0.000 1.007 166 E CA 1.845 58.195 56.400 -0.083 0.000 0.816 166 E CB -0.052 29.620 29.700 -0.046 0.000 0.762 166 E HN 0.164 nan 8.360 nan 0.000 0.451 167 V N 0.901 120.788 119.914 -0.045 0.000 2.324 167 V HA -0.348 3.775 4.120 0.006 0.000 0.250 167 V C 2.670 178.750 176.094 -0.024 0.000 1.060 167 V CA 1.793 64.078 62.300 -0.025 0.000 1.042 167 V CB -0.629 31.194 31.823 0.000 0.000 0.650 167 V HN 0.626 nan 8.190 nan 0.000 0.450 168 c N 0.813 119.390 118.600 -0.039 0.000 2.413 168 c HA -0.168 4.406 4.570 0.006 0.000 0.276 168 c C 3.372 177.396 174.090 -0.111 0.000 1.236 168 c CA 1.731 58.057 56.329 -0.004 0.000 1.735 168 c CB -1.045 41.449 42.510 -0.026 0.000 2.031 168 c HN 0.794 nan 8.230 nan 0.000 0.474 169 S N 0.156 115.578 115.700 -0.462 0.000 2.402 169 S HA -0.149 4.325 4.470 0.006 0.000 0.229 169 S C 1.740 176.281 174.600 -0.099 0.000 1.021 169 S CA 1.415 59.299 58.200 -0.528 0.000 0.974 169 S CB -0.490 62.299 63.200 -0.685 0.000 0.800 169 S HN 0.747 nan 8.310 nan 0.000 0.484 170 K N 0.922 121.281 120.400 -0.069 0.000 2.076 170 K HA 0.250 4.574 4.320 0.006 0.000 0.204 170 K C 2.086 178.686 176.600 -0.000 0.000 1.051 170 K CA 0.839 57.115 56.287 -0.017 0.000 0.949 170 K CB -0.393 32.091 32.500 -0.027 0.000 0.726 170 K HN 0.273 nan 8.250 nan 0.000 0.443 171 L N -0.094 121.128 121.223 -0.003 0.000 2.265 171 L HA -0.171 4.172 4.340 0.006 0.000 0.215 171 L C 1.059 177.849 176.870 -0.133 0.000 1.117 171 L CA 1.303 56.102 54.840 -0.069 0.000 0.782 171 L CB 0.065 42.083 42.059 -0.068 0.000 0.914 171 L HN 0.254 nan 8.230 nan 0.000 0.441 172 Y N -2.174 118.165 120.300 0.065 0.000 2.588 172 Y HA 0.147 4.700 4.550 0.005 0.000 0.247 172 Y C 0.609 176.606 175.900 0.161 0.000 1.157 172 Y CA -1.118 57.066 58.100 0.141 0.000 1.215 172 Y CB 0.376 38.971 38.460 0.224 0.000 1.245 172 Y HN -0.008 nan 8.280 nan 0.000 0.534 173 D N 2.550 123.087 120.400 0.228 0.000 2.525 173 D HA -0.033 4.611 4.640 0.006 0.000 0.235 173 D C -1.628 174.750 176.300 0.130 0.000 1.137 173 D CA -0.443 53.663 54.000 0.176 0.000 0.868 173 D CB 1.404 42.263 40.800 0.098 0.000 1.180 173 D HN 0.148 nan 8.370 nan 0.000 0.465 174 P HA 0.135 nan 4.420 nan 0.000 0.268 174 P C 1.396 178.778 177.300 0.137 0.000 1.329 174 P CA -0.045 63.128 63.100 0.122 0.000 0.899 174 P CB 0.340 32.083 31.700 0.071 0.000 1.378 175 L N -1.094 120.228 121.223 0.164 0.000 2.465 175 L HA 0.005 4.349 4.340 0.006 0.000 0.224 175 L C 1.219 178.219 176.870 0.216 0.000 1.145 175 L CA 0.189 55.116 54.840 0.145 0.000 0.834 175 L CB -0.579 41.569 42.059 0.148 0.000 0.944 175 L HN 0.037 nan 8.230 nan 0.000 0.451 176 Y N 0.485 120.903 120.300 0.195 0.000 2.425 176 Y HA 0.207 4.760 4.550 0.006 0.000 0.331 176 Y C 0.047 176.070 175.900 0.205 0.000 1.157 176 Y CA -0.328 57.888 58.100 0.193 0.000 1.372 176 Y CB 0.375 38.941 38.460 0.176 0.000 1.253 176 Y HN 0.038 nan 8.280 nan 0.000 0.536 177 H N 5.582 124.114 119.070 -0.897 0.000 2.946 177 H HA 0.407 4.966 4.556 0.006 0.000 0.365 177 H C -2.462 172.362 175.328 -0.840 0.000 1.197 177 H CA -2.548 53.111 56.048 -0.647 0.000 1.131 177 H CB 2.530 32.134 29.762 -0.263 0.000 1.849 177 H HN 0.367 nan 8.280 nan 0.000 0.555 178 P HA -0.050 nan 4.420 nan 0.000 0.234 178 P C 0.179 177.231 177.300 -0.414 0.000 1.167 178 P CA 1.398 64.131 63.100 -0.612 0.000 0.763 178 P CB 0.207 31.591 31.700 -0.527 0.000 0.835 179 S N -1.589 113.908 115.700 -0.338 0.000 2.679 179 S HA 0.295 4.769 4.470 0.006 0.000 0.233 179 S C 0.535 175.240 174.600 0.175 0.000 0.951 179 S CA -0.341 57.907 58.200 0.080 0.000 0.973 179 S CB -1.109 62.376 63.200 0.475 0.000 0.778 179 S HN 0.076 nan 8.310 nan 0.000 0.477 180 M N -0.412 119.217 119.600 0.048 0.000 2.622 180 M HA 0.855 5.339 4.480 0.006 0.000 0.276 180 M C -1.506 174.935 176.300 0.235 0.000 1.265 180 M CA -1.230 54.123 55.300 0.087 0.000 0.850 180 M CB 1.619 34.199 32.600 -0.034 0.000 1.720 180 M HN 0.141 nan 8.290 nan 0.000 0.465 181 F N -1.316 118.694 119.950 0.100 0.000 2.693 181 F HA 0.851 5.383 4.527 0.008 0.000 0.309 181 F C -1.865 174.008 175.800 0.121 0.000 1.129 181 F CA -1.019 57.067 58.000 0.145 0.000 0.948 181 F CB 0.899 39.964 39.000 0.109 0.000 1.315 181 F HN 0.796 nan 8.300 nan 0.000 0.447 182 c N 1.993 120.619 118.600 0.043 0.000 2.399 182 c HA 1.021 5.595 4.570 0.006 0.000 0.348 182 c C 0.044 174.219 174.090 0.143 0.000 1.183 182 c CA -0.048 56.281 56.329 -0.000 0.000 2.023 182 c CB 0.957 43.507 42.510 0.066 0.000 2.361 182 c HN 1.169 nan 8.230 nan 0.000 0.521 183 A N 1.150 124.066 122.820 0.161 0.000 2.540 183 A HA 0.835 5.159 4.320 0.006 0.000 0.297 183 A C -0.095 177.580 177.584 0.152 0.000 1.056 183 A CA 0.522 52.648 52.037 0.149 0.000 0.700 183 A CB 0.718 19.727 19.000 0.016 0.000 1.280 183 A HN 2.562 nan 8.150 nan 0.000 0.398 184 G N 0.885 109.744 108.800 0.099 0.000 2.481 184 G HA2 0.490 4.453 3.960 0.006 0.000 0.230 184 G HA3 0.490 4.453 3.960 0.006 0.000 0.230 184 G C 1.375 176.321 174.900 0.076 0.000 1.210 184 G CA 1.263 46.414 45.100 0.085 0.000 0.936 184 G HN 2.993 nan 8.290 nan 0.000 0.583 185 G N -0.253 108.589 108.800 0.070 0.000 2.341 185 G HA2 0.287 4.251 3.960 0.006 0.000 0.278 185 G HA3 0.287 4.251 3.960 0.006 0.000 0.278 185 G C 0.858 175.784 174.900 0.042 0.000 1.111 185 G CA 1.367 46.502 45.100 0.059 0.000 0.982 185 G HN 2.883 nan 8.290 nan 0.000 0.502 186 D N -1.553 118.859 120.400 0.019 0.000 3.015 186 D HA -0.366 4.278 4.640 0.006 0.000 0.211 186 D C 0.917 177.229 176.300 0.021 0.000 1.178 186 D CA 2.179 56.190 54.000 0.018 0.000 0.905 186 D CB -1.474 39.337 40.800 0.018 0.000 1.057 186 D HN 1.579 nan 8.370 nan 0.000 0.375 187 Q N -1.465 118.349 119.800 0.024 0.000 2.457 187 Q HA -0.258 4.086 4.340 0.006 0.000 0.283 187 Q C -0.780 175.238 176.000 0.030 0.000 1.234 187 Q CA 1.470 57.288 55.803 0.026 0.000 0.877 187 Q CB -1.110 27.642 28.738 0.022 0.000 1.250 187 Q HN 0.598 nan 8.270 nan 0.000 0.481 188 K N 0.985 121.405 120.400 0.034 0.000 2.211 188 K HA 0.462 4.786 4.320 0.006 0.000 0.275 188 K C -0.397 176.234 176.600 0.052 0.000 1.024 188 K CA -0.397 55.912 56.287 0.037 0.000 0.887 188 K CB 1.290 33.809 32.500 0.033 0.000 1.084 188 K HN 0.114 nan 8.250 nan 0.000 0.463 189 D N 0.387 120.821 120.400 0.057 0.000 2.725 189 D HA 0.177 4.821 4.640 0.006 0.000 0.292 189 D C -0.813 175.532 176.300 0.076 0.000 1.288 189 D CA -0.407 53.639 54.000 0.077 0.000 0.784 189 D CB 1.170 42.008 40.800 0.062 0.000 1.308 189 D HN 0.335 nan 8.370 nan 0.000 0.429 190 S N -0.468 115.285 115.700 0.088 0.000 2.646 190 S HA 0.726 5.200 4.470 0.006 0.000 0.273 190 S C -0.055 174.569 174.600 0.040 0.000 1.168 190 S CA -0.510 57.730 58.200 0.067 0.000 1.013 190 S CB 1.156 64.394 63.200 0.064 0.000 1.098 190 S HN 0.799 nan 8.310 nan 0.000 0.544 191 C N -0.243 119.082 119.300 0.042 0.000 3.260 191 C HA 0.441 4.905 4.460 0.006 0.000 0.366 191 C C -1.634 173.398 174.990 0.069 0.000 1.537 191 C CA -0.929 58.118 59.018 0.048 0.000 1.160 191 C CB -0.329 27.441 27.740 0.050 0.000 1.760 191 C HN 0.925 nan 8.230 nan 0.000 0.432 192 N N 0.888 119.634 118.700 0.078 0.000 2.411 192 N HA 0.424 5.168 4.740 0.006 0.000 0.261 192 N C 0.903 176.480 175.510 0.112 0.000 1.248 192 N CA 2.084 55.194 53.050 0.100 0.000 0.885 192 N CB 0.363 38.904 38.487 0.090 0.000 1.062 192 N HN 1.539 nan 8.380 nan 0.000 0.471 193 G N 1.340 110.222 108.800 0.137 0.000 2.179 193 G HA2 -0.221 3.743 3.960 0.006 0.000 0.220 193 G HA3 -0.221 3.743 3.960 0.006 0.000 0.220 193 G C 0.267 175.249 174.900 0.136 0.000 0.990 193 G CA -0.067 45.118 45.100 0.142 0.000 0.646 193 G HN 0.580 nan 8.290 nan 0.000 0.517 194 D N 0.824 121.296 120.400 0.120 0.000 2.398 194 D HA 0.259 4.902 4.640 0.006 0.000 0.210 194 D C 1.109 177.467 176.300 0.097 0.000 1.094 194 D CA 0.353 54.416 54.000 0.107 0.000 0.839 194 D CB 0.460 41.311 40.800 0.086 0.000 0.963 194 D HN 0.296 nan 8.370 nan 0.000 0.506 195 S N -0.245 115.522 115.700 0.112 0.000 2.558 195 S HA 0.289 4.763 4.470 0.006 0.000 0.291 195 S C 1.590 176.196 174.600 0.010 0.000 1.306 195 S CA 0.897 59.155 58.200 0.096 0.000 1.056 195 S CB 0.831 64.131 63.200 0.168 0.000 0.836 195 S HN 0.487 nan 8.310 nan 0.000 0.504 196 G N 2.234 111.032 108.800 -0.004 0.000 2.184 196 G HA2 -0.216 3.748 3.960 0.006 0.000 0.264 196 G HA3 -0.216 3.748 3.960 0.006 0.000 0.264 196 G C 0.465 175.399 174.900 0.057 0.000 0.975 196 G CA 0.053 45.148 45.100 -0.008 0.000 0.642 196 G HN 1.141 nan 8.290 nan 0.000 0.536 197 G N 0.681 109.534 108.800 0.089 0.000 2.636 197 G HA2 0.530 4.494 3.960 0.006 0.000 0.246 197 G HA3 0.530 4.494 3.960 0.006 0.000 0.246 197 G C -1.675 173.313 174.900 0.147 0.000 1.216 197 G CA -0.072 45.100 45.100 0.120 0.000 0.854 197 G HN 0.373 nan 8.290 nan 0.000 0.572 198 P HA 0.307 nan 4.420 nan 0.000 0.282 198 P C -1.057 176.305 177.300 0.103 0.000 1.249 198 P CA -0.559 62.618 63.100 0.129 0.000 0.806 198 P CB 1.970 33.761 31.700 0.151 0.000 0.984 199 L N 4.174 125.429 121.223 0.054 0.000 2.377 199 L HA 0.392 4.736 4.340 0.006 0.000 0.270 199 L C -0.884 175.966 176.870 -0.033 0.000 0.991 199 L CA -0.679 54.145 54.840 -0.027 0.000 0.851 199 L CB 0.586 42.549 42.059 -0.159 0.000 1.218 199 L HN 0.143 nan 8.230 nan 0.000 0.420 200 I N 3.831 124.374 120.570 -0.044 0.000 2.353 200 I HA 0.364 4.538 4.170 0.006 0.000 0.293 200 I C -0.299 175.796 176.117 -0.038 0.000 0.992 200 I CA -0.426 60.830 61.300 -0.074 0.000 1.268 200 I CB 0.998 38.938 38.000 -0.100 0.000 1.387 200 I HN 0.551 nan 8.210 nan 0.000 0.478 201 c N 4.494 123.080 118.600 -0.023 0.000 2.396 201 c HA 0.340 4.914 4.570 0.006 0.000 0.321 201 c C 0.701 174.816 174.090 0.042 0.000 1.233 201 c CA -0.802 55.520 56.329 -0.012 0.000 1.440 201 c CB 0.044 42.523 42.510 -0.051 0.000 2.110 201 c HN 0.976 nan 8.230 nan 0.000 0.473 202 N N 2.480 121.207 118.700 0.044 0.000 2.714 202 N HA -0.131 4.613 4.740 0.006 0.000 0.252 202 N C 0.447 176.051 175.510 0.158 0.000 1.014 202 N CA 0.872 53.975 53.050 0.089 0.000 0.735 202 N CB -0.903 37.635 38.487 0.085 0.000 0.924 202 N HN 1.499 nan 8.380 nan 0.000 0.540 209 L N 2.520 123.706 121.223 -0.061 0.000 2.342 209 L HA 0.335 4.678 4.340 0.006 0.000 0.285 209 L C 0.711 177.584 176.870 0.005 0.000 1.095 209 L CA 0.481 55.261 54.840 -0.101 0.000 0.843 209 L CB 0.951 42.947 42.059 -0.105 0.000 1.201 209 L HN 0.802 nan 8.230 nan 0.000 0.445 210 Q N 3.429 123.232 119.800 0.004 0.000 2.324 210 Q HA 0.409 4.753 4.340 0.006 0.000 0.207 210 Q C 0.479 176.558 176.000 0.130 0.000 0.928 210 Q CA 0.851 56.646 55.803 -0.014 0.000 0.890 210 Q CB 0.557 29.238 28.738 -0.095 0.000 1.001 210 Q HN 0.836 nan 8.270 nan 0.000 0.517 211 G N -1.259 107.680 108.800 0.232 0.000 2.663 211 G HA2 0.558 4.522 3.960 0.006 0.000 0.299 211 G HA3 0.558 4.522 3.960 0.006 0.000 0.299 211 G C -1.926 173.137 174.900 0.272 0.000 1.372 211 G CA -0.819 44.508 45.100 0.377 0.000 0.781 211 G HN 0.068 nan 8.290 nan 0.000 0.491 212 L N 0.187 121.585 121.223 0.291 0.000 2.362 212 L HA 0.502 4.845 4.340 0.006 0.000 0.271 212 L C 0.050 177.062 176.870 0.237 0.000 1.002 212 L CA -1.201 53.775 54.840 0.226 0.000 0.818 212 L CB 2.386 44.523 42.059 0.130 0.000 1.298 212 L HN 0.286 nan 8.230 nan 0.000 0.420 213 V N 1.906 121.937 119.914 0.196 0.000 2.458 213 V HA -0.035 4.088 4.120 0.006 0.000 0.287 213 V C 0.845 176.922 176.094 -0.028 0.000 1.009 213 V CA 0.754 63.043 62.300 -0.019 0.000 1.091 213 V CB 0.761 32.617 31.823 0.056 0.000 0.960 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 4.651 120.259 115.700 -0.154 0.000 2.738 214 S HA 0.459 4.933 4.470 0.006 0.000 0.216 214 S C 0.110 174.819 174.600 0.183 0.000 0.968 214 S CA 0.434 58.694 58.200 0.101 0.000 0.879 214 S CB 0.325 63.556 63.200 0.052 0.000 0.837 214 S HN 0.750 nan 8.310 nan 0.000 0.622 215 F N -1.692 118.152 119.950 -0.177 0.000 0.000 215 F HA 0.782 5.312 4.527 0.005 0.000 0.000 215 F C -0.435 175.263 175.800 -0.169 0.000 0.000 215 F CA -0.340 57.572 58.000 -0.146 0.000 0.000 215 F CB 0.939 39.858 39.000 -0.135 0.000 0.000 215 F HN 0.416 nan 8.300 nan 0.000 0.000 216 G N 0.693 109.611 108.800 0.197 0.000 2.368 216 G HA2 0.407 4.371 3.960 0.006 0.000 0.293 216 G HA3 0.407 4.371 3.960 0.006 0.000 0.293 216 G C -2.206 172.858 174.900 0.274 0.000 1.467 216 G CA -1.332 43.859 45.100 0.152 0.000 0.804 216 G HN 0.760 nan 8.290 nan 0.000 0.535 217 K N -0.472 120.092 120.400 0.272 0.000 2.336 217 K HA 0.541 4.865 4.320 0.006 0.000 0.262 217 K C 0.336 176.993 176.600 0.095 0.000 0.992 217 K CA 0.524 56.905 56.287 0.156 0.000 0.927 217 K CB 0.991 33.539 32.500 0.081 0.000 0.956 217 K HN 0.799 nan 8.250 nan 0.000 0.495 218 A N 2.474 125.334 122.820 0.067 0.000 2.374 218 A HA 0.510 4.834 4.320 0.006 0.000 0.317 218 A C -1.999 175.605 177.584 0.034 0.000 1.094 218 A CA -1.415 50.652 52.037 0.050 0.000 0.765 218 A CB 0.661 19.689 19.000 0.046 0.000 1.268 218 A HN 0.623 nan 8.150 nan 0.000 0.438 219 P HA 0.104 nan 4.420 nan 0.000 0.298 219 P C 1.068 178.390 177.300 0.037 0.000 1.404 219 P CA 0.979 64.099 63.100 0.033 0.000 0.795 219 P CB -0.343 31.372 31.700 0.027 0.000 1.842 220 G N -0.362 108.461 108.800 0.037 0.000 2.420 220 G HA2 -0.273 3.691 3.960 0.006 0.000 0.305 220 G HA3 -0.273 3.691 3.960 0.006 0.000 0.305 220 G C 0.171 175.089 174.900 0.030 0.000 0.971 220 G CA 0.540 45.660 45.100 0.035 0.000 0.843 220 G HN 0.619 nan 8.290 nan 0.000 0.512 221 Q N -0.913 118.905 119.800 0.029 0.000 2.293 221 Q HA 0.474 4.818 4.340 0.006 0.000 0.251 221 Q C 0.559 176.571 176.000 0.021 0.000 0.930 221 Q CA -0.825 54.991 55.803 0.021 0.000 0.893 221 Q CB 2.001 30.749 28.738 0.017 0.000 1.215 221 Q HN 0.120 nan 8.270 nan 0.000 0.425 222 V N 1.997 121.920 119.914 0.015 0.000 2.585 222 V HA 0.124 4.248 4.120 0.006 0.000 0.296 222 V C 1.304 177.404 176.094 0.010 0.000 1.035 222 V CA 1.649 63.958 62.300 0.015 0.000 1.084 222 V CB 0.456 32.285 31.823 0.011 0.000 0.953 222 V HN 1.148 nan 8.190 nan 0.000 0.483 223 G N 3.901 112.710 108.800 0.015 0.000 2.179 223 G HA2 -0.200 3.764 3.960 0.006 0.000 0.260 223 G HA3 -0.200 3.764 3.960 0.006 0.000 0.260 223 G C 0.013 174.915 174.900 0.004 0.000 0.977 223 G CA 0.055 45.160 45.100 0.008 0.000 0.641 223 G HN 1.044 nan 8.290 nan 0.000 0.533 224 V N 2.112 122.037 119.914 0.018 0.000 2.327 224 V HA 0.429 4.553 4.120 0.006 0.000 0.272 224 V C -1.523 174.619 176.094 0.080 0.000 1.019 224 V CA -1.404 60.909 62.300 0.022 0.000 0.814 224 V CB 1.510 33.336 31.823 0.005 0.000 1.040 224 V HN 0.235 nan 8.190 nan 0.000 0.440 225 P HA 0.271 nan 4.420 nan 0.000 0.272 225 P C 0.335 177.712 177.300 0.128 0.000 1.240 225 P CA 0.256 63.436 63.100 0.133 0.000 0.791 225 P CB 1.245 33.029 31.700 0.141 0.000 0.978 226 G N -0.301 108.516 108.800 0.029 0.000 2.451 226 G HA2 0.494 4.458 3.960 0.006 0.000 0.303 226 G HA3 0.494 4.458 3.960 0.006 0.000 0.303 226 G C -0.783 173.849 174.900 -0.446 0.000 1.166 226 G CA -0.562 44.425 45.100 -0.188 0.000 0.884 226 G HN 0.341 nan 8.290 nan 0.000 0.514 227 V N 0.560 119.943 119.914 -0.885 0.000 2.532 227 V HA 0.510 4.634 4.120 0.006 0.000 0.295 227 V C -0.978 174.463 176.094 -1.088 0.000 1.041 227 V CA -0.536 61.129 62.300 -1.058 0.000 0.926 227 V CB 0.945 31.724 31.823 -1.740 0.000 0.992 227 V HN 0.616 nan 8.190 nan 0.000 0.457 228 Y N 0.349 120.213 120.300 -0.727 0.000 2.512 228 Y HA 0.452 5.006 4.550 0.007 0.000 0.348 228 Y C 0.683 176.362 175.900 -0.367 0.000 0.990 228 Y CA -0.860 56.896 58.100 -0.573 0.000 1.033 228 Y CB 1.940 39.900 38.460 -0.834 0.000 1.259 228 Y HN 0.553 nan 8.280 nan 0.000 0.461 229 T N 1.832 116.434 114.554 0.081 0.000 2.888 229 T HA -0.025 4.329 4.350 0.006 0.000 0.301 229 T C 0.231 175.200 174.700 0.449 0.000 1.001 229 T CA -0.181 62.047 62.100 0.213 0.000 1.147 229 T CB -0.080 68.879 68.868 0.152 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 N N 3.435 122.445 118.700 0.517 0.000 2.895 230 N HA 0.133 4.877 4.740 0.006 0.000 0.277 230 N C 1.185 176.913 175.510 0.363 0.000 1.185 230 N CA -0.306 53.058 53.050 0.522 0.000 1.106 230 N CB -0.473 38.234 38.487 0.366 0.000 1.422 230 N HN 0.550 nan 8.380 nan 0.000 0.521 231 L N 0.649 122.087 121.223 0.359 0.000 2.081 231 L HA -0.282 4.061 4.340 0.006 0.000 0.212 231 L C 2.456 179.437 176.870 0.184 0.000 1.080 231 L CA 1.061 56.103 54.840 0.335 0.000 0.754 231 L CB -0.840 41.361 42.059 0.237 0.000 0.893 231 L HN 0.616 nan 8.230 nan 0.000 0.433 232 c N -1.200 117.424 118.600 0.039 0.000 2.400 232 c HA -0.106 4.467 4.570 0.006 0.000 0.291 232 c C 2.390 176.429 174.090 -0.085 0.000 1.372 232 c CA 0.103 56.408 56.329 -0.039 0.000 1.800 232 c CB -0.933 41.506 42.510 -0.117 0.000 1.869 232 c HN 0.373 nan 8.230 nan 0.000 0.533 233 K N 0.390 120.676 120.400 -0.190 0.000 2.361 233 K HA 0.156 4.480 4.320 0.006 0.000 0.196 233 K C 0.462 176.678 176.600 -0.640 0.000 1.039 233 K CA 0.730 56.720 56.287 -0.496 0.000 1.001 233 K CB -0.216 31.812 32.500 -0.788 0.000 0.795 233 K HN 0.679 nan 8.250 nan 0.000 0.495 234 F N 0.727 120.722 119.950 0.074 0.000 2.791 234 F HA 0.084 4.615 4.527 0.006 0.000 0.308 234 F C 1.775 177.699 175.800 0.207 0.000 1.138 234 F CA -0.284 57.812 58.000 0.161 0.000 1.294 234 F CB -0.242 38.857 39.000 0.166 0.000 0.975 234 F HN -0.102 nan 8.300 nan 0.000 0.512 235 T N -2.221 112.466 114.554 0.221 0.000 2.622 235 T HA -0.290 4.064 4.350 0.006 0.000 0.266 235 T C 1.855 176.648 174.700 0.155 0.000 1.047 235 T CA 1.819 64.014 62.100 0.158 0.000 1.159 235 T CB -0.466 68.447 68.868 0.075 0.000 0.863 235 T HN 0.433 nan 8.240 nan 0.000 0.422 236 E N -0.092 120.191 120.200 0.139 0.000 2.070 236 E HA -0.224 4.129 4.350 0.006 0.000 0.197 236 E C 1.952 178.659 176.600 0.178 0.000 1.004 236 E CA 1.583 58.057 56.400 0.122 0.000 0.805 236 E CB -0.434 29.332 29.700 0.109 0.000 0.744 236 E HN 0.738 nan 8.360 nan 0.000 0.451 237 W N 1.138 122.497 121.300 0.098 0.000 2.355 237 W HA -0.133 4.531 4.660 0.006 0.000 0.309 237 W C 1.925 178.452 176.519 0.013 0.000 1.206 237 W CA 1.867 59.263 57.345 0.083 0.000 1.284 237 W CB -0.315 29.271 29.460 0.211 0.000 1.145 237 W HN 0.062 nan 8.180 nan 0.000 0.502 238 I N 0.501 121.230 120.570 0.265 0.000 2.248 238 I HA -0.317 3.857 4.170 0.006 0.000 0.248 238 I C 2.261 178.191 176.117 -0.312 0.000 1.107 238 I CA 1.803 63.050 61.300 -0.089 0.000 1.373 238 I CB -0.708 37.349 38.000 0.096 0.000 1.055 238 I HN 0.040 nan 8.210 nan 0.000 0.418 239 E N 1.425 121.529 120.200 -0.161 0.000 2.006 239 E HA -0.230 4.124 4.350 0.006 0.000 0.192 239 E C 2.090 178.539 176.600 -0.252 0.000 0.993 239 E CA 1.367 57.662 56.400 -0.176 0.000 0.808 239 E CB -0.177 29.483 29.700 -0.068 0.000 0.764 239 E HN 0.192 nan 8.360 nan 0.000 0.449 240 K N -0.738 119.536 120.400 -0.210 0.000 2.228 240 K HA -0.176 4.148 4.320 0.006 0.000 0.205 240 K C 1.717 178.117 176.600 -0.334 0.000 1.045 240 K CA 1.787 57.947 56.287 -0.210 0.000 0.931 240 K CB -0.128 32.288 32.500 -0.141 0.000 0.727 240 K HN 0.130 nan 8.250 nan 0.000 0.458 241 T N -0.382 113.832 114.554 -0.567 0.000 2.837 241 T HA -0.038 4.315 4.350 0.006 0.000 0.248 241 T C 1.748 176.017 174.700 -0.719 0.000 1.033 241 T CA 0.985 62.663 62.100 -0.703 0.000 1.150 241 T CB -0.086 68.079 68.868 -1.171 0.000 0.865 241 T HN -0.039 nan 8.240 nan 0.000 0.425 242 V N 1.558 120.895 119.914 -0.962 0.000 2.282 242 V HA -0.202 3.922 4.120 0.006 0.000 0.249 242 V C 2.459 178.291 176.094 -0.437 0.000 1.057 242 V CA 1.818 63.365 62.300 -1.254 0.000 1.032 242 V CB -0.525 30.636 31.823 -1.103 0.000 0.645 242 V HN 0.345 nan 8.190 nan 0.000 0.447 243 Q N 0.072 119.703 119.800 -0.282 0.000 1.638 243 Q HA 0.239 4.583 4.340 0.006 0.000 0.436 243 Q C 1.267 177.243 176.000 -0.039 0.000 0.941 243 Q CA 1.266 57.014 55.803 -0.092 0.000 0.899 243 Q CB -0.830 27.863 28.738 -0.075 0.000 0.930 243 Q HN 0.584 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.785 122.820 -0.059 0.000 2.254 244 A HA 0.000 4.324 4.320 0.006 0.000 0.244 244 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 244 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486