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 1zy0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS H 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.007 0.000 2.045 2 D CA 0.000 54.004 54.000 0.006 0.000 0.868 2 D CB 0.000 40.804 40.800 0.006 0.000 0.688 3 L N 2.867 124.095 121.223 0.008 0.000 2.334 3 L HA 0.764 5.113 4.340 0.015 0.000 0.273 3 L C -1.987 174.888 176.870 0.009 0.000 1.013 3 L CA -1.459 53.386 54.840 0.009 0.000 0.816 3 L CB 1.499 43.564 42.059 0.010 0.000 1.278 3 L HN 0.353 nan 8.230 nan 0.000 0.431 4 P HA 0.264 nan 4.420 nan 0.000 0.278 4 P C -1.054 176.252 177.300 0.011 0.000 1.238 4 P CA -0.484 62.622 63.100 0.010 0.000 0.794 4 P CB 1.120 32.825 31.700 0.008 0.000 0.955 5 E N 0.711 120.918 120.200 0.013 0.000 2.280 5 E HA 0.355 4.714 4.350 0.015 0.000 0.264 5 E C -0.151 176.458 176.600 0.016 0.000 1.064 5 E CA -0.970 55.440 56.400 0.015 0.000 0.900 5 E CB 0.847 30.558 29.700 0.018 0.000 1.123 5 E HN 0.384 nan 8.360 nan 0.000 0.418 6 I N 1.917 122.499 120.570 0.020 0.000 2.416 6 I HA 0.027 4.206 4.170 0.015 0.000 0.288 6 I C -0.034 176.100 176.117 0.028 0.000 1.051 6 I CA -0.365 60.948 61.300 0.021 0.000 1.375 6 I CB 0.701 38.718 38.000 0.028 0.000 1.407 6 I HN 0.176 nan 8.210 nan 0.000 0.516 7 V N 3.731 123.659 119.914 0.023 0.000 2.732 7 V HA 0.818 4.947 4.120 0.015 0.000 0.297 7 V C 0.404 176.523 176.094 0.043 0.000 1.060 7 V CA -0.674 61.643 62.300 0.028 0.000 1.038 7 V CB 1.001 32.833 31.823 0.014 0.000 1.003 7 V HN 0.801 nan 8.190 nan 0.000 0.481 8 A N 2.925 125.779 122.820 0.056 0.000 2.299 8 A HA 0.756 5.085 4.320 0.015 0.000 0.332 8 A C 0.526 178.164 177.584 0.090 0.000 1.131 8 A CA -0.560 51.525 52.037 0.080 0.000 0.844 8 A CB 0.771 19.823 19.000 0.087 0.000 1.251 8 A HN 1.038 nan 8.150 nan 0.000 0.486 9 S N -0.808 114.966 115.700 0.123 0.000 2.542 9 S HA 0.356 4.834 4.470 0.015 0.000 0.287 9 S C 1.476 176.210 174.600 0.224 0.000 1.315 9 S CA 1.250 59.579 58.200 0.214 0.000 1.037 9 S CB 0.370 63.679 63.200 0.183 0.000 0.822 9 S HN 2.261 nan 8.310 nan 0.000 0.513 10 G N 1.869 110.916 108.800 0.412 0.000 2.490 10 G HA2 -0.242 3.727 3.960 0.015 0.000 0.214 10 G HA3 -0.242 3.727 3.960 0.015 0.000 0.214 10 G C -0.142 174.906 174.900 0.246 0.000 1.151 10 G CA 0.093 45.309 45.100 0.194 0.000 0.684 10 G HN 0.761 nan 8.290 nan 0.000 0.518 11 D N 2.846 123.367 120.400 0.203 0.000 2.389 11 D HA 0.455 5.104 4.640 0.015 0.000 0.263 11 D C -0.355 176.024 176.300 0.133 0.000 1.255 11 D CA -1.162 52.906 54.000 0.113 0.000 0.914 11 D CB 1.084 41.913 40.800 0.048 0.000 1.116 11 D HN 0.152 nan 8.370 nan 0.000 0.502 12 P HA -0.273 nan 4.420 nan 0.000 0.219 12 P C 1.533 178.874 177.300 0.068 0.000 1.153 12 P CA 0.595 63.787 63.100 0.152 0.000 0.865 12 P CB 0.152 31.901 31.700 0.082 0.000 0.788 13 V N -0.775 119.148 119.914 0.014 0.000 2.380 13 V HA -0.254 3.875 4.120 0.015 0.000 0.251 13 V C 2.075 178.126 176.094 -0.072 0.000 1.063 13 V CA 1.805 64.096 62.300 -0.016 0.000 1.055 13 V CB -0.997 30.819 31.823 -0.012 0.000 0.657 13 V HN 0.045 nan 8.190 nan 0.000 0.455 14 L N -0.471 120.632 121.223 -0.199 0.000 2.201 14 L HA -0.070 4.279 4.340 0.015 0.000 0.212 14 L C 1.334 177.938 176.870 -0.443 0.000 1.105 14 L CA 1.279 55.904 54.840 -0.359 0.000 0.775 14 L CB -0.428 41.297 42.059 -0.556 0.000 0.913 14 L HN 0.552 nan 8.230 nan 0.000 0.440 15 H N -1.235 117.842 119.070 0.012 0.000 2.490 15 H HA 0.410 4.975 4.556 0.016 0.000 0.285 15 H C -0.656 174.668 175.328 -0.007 0.000 1.127 15 H CA -0.264 55.779 56.048 -0.009 0.000 0.993 15 H CB 0.113 29.862 29.762 -0.021 0.000 1.653 15 H HN 0.182 nan 8.280 nan 0.000 0.557 16 E N 0.792 121.024 120.200 0.054 0.000 2.356 16 E HA 0.225 4.584 4.350 0.015 0.000 0.275 16 E C -0.715 175.898 176.600 0.022 0.000 0.904 16 E CA -1.110 55.314 56.400 0.040 0.000 0.757 16 E CB 2.589 32.311 29.700 0.036 0.000 1.232 16 E HN 0.146 nan 8.360 nan 0.000 0.442 17 K N 1.201 121.613 120.400 0.019 0.000 2.448 17 K HA 0.286 4.615 4.320 0.015 0.000 0.278 17 K C -0.682 175.927 176.600 0.016 0.000 1.009 17 K CA 0.008 56.305 56.287 0.016 0.000 0.995 17 K CB 0.584 33.093 32.500 0.014 0.000 0.917 17 K HN 0.512 nan 8.250 nan 0.000 0.481 18 A N 4.601 127.431 122.820 0.017 0.000 2.304 18 A HA 0.358 4.687 4.320 0.015 0.000 0.301 18 A C -0.360 177.233 177.584 0.015 0.000 1.132 18 A CA -0.614 51.433 52.037 0.016 0.000 0.819 18 A CB 0.653 19.665 19.000 0.020 0.000 1.094 18 A HN 0.824 nan 8.150 nan 0.000 0.492 19 R N 1.041 121.547 120.500 0.011 0.000 2.441 19 R HA 0.196 4.544 4.340 0.015 0.000 0.284 19 R C -0.399 175.906 176.300 0.007 0.000 1.070 19 R CA -0.216 55.889 56.100 0.008 0.000 1.047 19 R CB 0.693 30.995 30.300 0.004 0.000 1.016 19 R HN 0.781 nan 8.270 nan 0.000 0.477 20 E N 1.203 121.408 120.200 0.008 0.000 2.376 20 E HA -0.011 4.348 4.350 0.015 0.000 0.266 20 E C -0.512 176.081 176.600 -0.013 0.000 1.009 20 E CA -0.075 56.328 56.400 0.006 0.000 0.902 20 E CB 1.257 30.965 29.700 0.013 0.000 0.972 20 E HN 0.146 nan 8.360 nan 0.000 0.439 21 V N 3.533 123.433 119.914 -0.024 0.000 2.530 21 V HA -0.046 4.083 4.120 0.015 0.000 0.282 21 V C -0.104 175.935 176.094 -0.091 0.000 1.048 21 V CA -0.106 62.166 62.300 -0.048 0.000 0.997 21 V CB 1.294 33.090 31.823 -0.044 0.000 0.987 21 V HN 0.670 nan 8.190 nan 0.000 0.477 22 D N 8.491 128.840 120.400 -0.085 0.000 2.412 22 D HA 0.149 4.797 4.640 0.015 0.000 0.257 22 D C -2.474 173.717 176.300 -0.182 0.000 1.217 22 D CA -0.923 53.011 54.000 -0.110 0.000 0.897 22 D CB 1.001 41.758 40.800 -0.072 0.000 1.132 22 D HN 0.330 nan 8.370 nan 0.000 0.493 23 P HA 0.160 nan 4.420 nan 0.000 0.264 23 P C 0.724 177.893 177.300 -0.218 0.000 1.193 23 P CA 0.408 63.241 63.100 -0.444 0.000 0.763 23 P CB 1.098 32.414 31.700 -0.640 0.000 0.810 24 G N 3.035 111.733 108.800 -0.169 0.000 2.436 24 G HA2 -0.194 3.775 3.960 0.015 0.000 0.204 24 G HA3 -0.194 3.775 3.960 0.015 0.000 0.204 24 G C 0.984 175.842 174.900 -0.069 0.000 1.026 24 G CA -0.325 44.723 45.100 -0.087 0.000 0.658 24 G HN 0.470 nan 8.290 nan 0.000 0.499 25 E N 0.651 120.801 120.200 -0.082 0.000 2.442 25 E HA 0.265 4.624 4.350 0.015 0.000 0.195 25 E C 2.549 179.113 176.600 -0.059 0.000 1.030 25 E CA 0.228 56.593 56.400 -0.058 0.000 0.869 25 E CB 0.143 29.810 29.700 -0.055 0.000 0.857 25 E HN 0.687 nan 8.360 nan 0.000 0.505 26 I N 0.568 121.086 120.570 -0.087 0.000 2.208 26 I HA -0.210 3.969 4.170 0.015 0.000 0.245 26 I C 2.276 178.372 176.117 -0.035 0.000 1.097 26 I CA 1.552 62.809 61.300 -0.072 0.000 1.363 26 I CB -0.469 37.469 38.000 -0.104 0.000 1.051 26 I HN 0.092 nan 8.210 nan 0.000 0.413 27 G N -0.085 108.696 108.800 -0.031 0.000 2.572 27 G HA2 -0.141 3.828 3.960 0.015 0.000 0.216 27 G HA3 -0.141 3.828 3.960 0.015 0.000 0.216 27 G C 0.887 175.780 174.900 -0.013 0.000 1.133 27 G CA 0.195 45.286 45.100 -0.014 0.000 0.791 27 G HN 0.364 nan 8.290 nan 0.000 0.538 28 S N -0.001 115.687 115.700 -0.019 0.000 2.561 28 S HA 0.292 4.771 4.470 0.015 0.000 0.294 28 S C 1.747 176.341 174.600 -0.009 0.000 1.294 28 S CA 0.945 59.136 58.200 -0.015 0.000 1.055 28 S CB 0.801 63.989 63.200 -0.019 0.000 0.819 28 S HN 0.618 nan 8.310 nan 0.000 0.503 29 E N 4.928 125.125 120.200 -0.006 0.000 2.051 29 E HA -0.196 4.163 4.350 0.015 0.000 0.192 29 E C 2.080 178.678 176.600 -0.003 0.000 0.991 29 E CA 1.786 58.184 56.400 -0.003 0.000 0.799 29 E CB -0.857 28.842 29.700 -0.002 0.000 0.748 29 E HN 0.880 nan 8.360 nan 0.000 0.449 30 R N -0.014 120.483 120.500 -0.004 0.000 2.133 30 R HA -0.173 4.176 4.340 0.015 0.000 0.245 30 R C 2.453 178.750 176.300 -0.004 0.000 1.137 30 R CA 2.281 58.379 56.100 -0.004 0.000 0.947 30 R CB -0.643 29.653 30.300 -0.006 0.000 0.865 30 R HN 0.470 nan 8.270 nan 0.000 0.437 31 I N 0.638 121.204 120.570 -0.007 0.000 2.252 31 I HA -0.236 3.943 4.170 0.015 0.000 0.245 31 I C 2.446 178.562 176.117 -0.002 0.000 1.102 31 I CA 1.035 62.331 61.300 -0.007 0.000 1.385 31 I CB -0.228 37.764 38.000 -0.015 0.000 1.064 31 I HN 0.354 nan 8.210 nan 0.000 0.414 32 Q N 0.564 120.363 119.800 -0.001 0.000 2.234 32 Q HA -0.253 4.096 4.340 0.015 0.000 0.206 32 Q C 1.997 178.000 176.000 0.005 0.000 0.980 32 Q CA 1.296 57.101 55.803 0.003 0.000 0.869 32 Q CB -0.392 28.348 28.738 0.003 0.000 0.912 32 Q HN 0.481 nan 8.270 nan 0.000 0.436 33 K N 0.767 121.169 120.400 0.004 0.000 1.973 33 K HA -0.110 4.219 4.320 0.015 0.000 0.212 33 K C 2.172 178.776 176.600 0.006 0.000 1.047 33 K CA 0.923 57.213 56.287 0.005 0.000 0.937 33 K CB -0.257 32.245 32.500 0.003 0.000 0.721 33 K HN 0.124 nan 8.250 nan 0.000 0.440 34 I N 1.553 122.126 120.570 0.005 0.000 2.143 34 I HA -0.378 3.801 4.170 0.015 0.000 0.245 34 I C 2.429 178.552 176.117 0.010 0.000 1.068 34 I CA 1.564 62.867 61.300 0.006 0.000 1.326 34 I CB -0.317 37.685 38.000 0.004 0.000 1.028 34 I HN 0.283 nan 8.210 nan 0.000 0.412 35 I N 0.263 120.840 120.570 0.011 0.000 2.208 35 I HA -0.336 3.843 4.170 0.015 0.000 0.245 35 I C 2.170 178.297 176.117 0.017 0.000 1.097 35 I CA 1.489 62.798 61.300 0.016 0.000 1.363 35 I CB -0.613 37.398 38.000 0.017 0.000 1.051 35 I HN 0.313 nan 8.210 nan 0.000 0.413 36 D N 0.947 121.355 120.400 0.014 0.000 2.097 36 D HA -0.173 4.476 4.640 0.015 0.000 0.195 36 D C 1.696 178.004 176.300 0.014 0.000 0.989 36 D CA 1.506 55.514 54.000 0.014 0.000 0.827 36 D CB -0.379 40.428 40.800 0.011 0.000 0.966 36 D HN 0.322 nan 8.370 nan 0.000 0.456 37 D N 0.395 120.802 120.400 0.012 0.000 2.103 37 D HA -0.171 4.478 4.640 0.015 0.000 0.190 37 D C 2.195 178.504 176.300 0.015 0.000 0.997 37 D CA 0.938 54.945 54.000 0.012 0.000 0.833 37 D CB -0.237 40.569 40.800 0.010 0.000 0.961 37 D HN 0.145 nan 8.370 nan 0.000 0.447 38 M N -0.066 119.543 119.600 0.015 0.000 2.110 38 M HA -0.206 4.283 4.480 0.015 0.000 0.257 38 M C 2.273 178.587 176.300 0.023 0.000 1.071 38 M CA 1.450 56.760 55.300 0.016 0.000 1.096 38 M CB -0.443 32.167 32.600 0.017 0.000 1.300 38 M HN 0.084 nan 8.290 nan 0.000 0.411 39 I N -0.095 120.490 120.570 0.025 0.000 2.145 39 I HA -0.394 3.785 4.170 0.015 0.000 0.244 39 I C 2.343 178.478 176.117 0.030 0.000 1.075 39 I CA 1.646 62.963 61.300 0.029 0.000 1.332 39 I CB -0.620 37.395 38.000 0.024 0.000 1.033 39 I HN 0.342 nan 8.210 nan 0.000 0.410 40 K N 0.558 120.972 120.400 0.024 0.000 1.969 40 K HA -0.163 4.165 4.320 0.015 0.000 0.216 40 K C 2.056 178.674 176.600 0.030 0.000 1.048 40 K CA 1.788 58.090 56.287 0.025 0.000 0.948 40 K CB -0.622 31.890 32.500 0.019 0.000 0.726 40 K HN 0.104 nan 8.250 nan 0.000 0.442 41 V N 2.300 122.229 119.914 0.025 0.000 2.250 41 V HA -0.362 3.767 4.120 0.015 0.000 0.253 41 V C 2.501 178.615 176.094 0.033 0.000 1.065 41 V CA 2.337 64.652 62.300 0.024 0.000 1.039 41 V CB -0.557 31.276 31.823 0.018 0.000 0.647 41 V HN 0.467 nan 8.190 nan 0.000 0.446 42 M N -0.334 119.289 119.600 0.039 0.000 2.144 42 M HA -0.274 4.215 4.480 0.015 0.000 0.260 42 M C 2.327 178.680 176.300 0.088 0.000 1.067 42 M CA 2.019 57.352 55.300 0.056 0.000 1.095 42 M CB -0.149 32.488 32.600 0.061 0.000 1.365 42 M HN 0.242 nan 8.290 nan 0.000 0.406 43 R N -0.408 120.144 120.500 0.088 0.000 2.140 43 R HA 0.004 4.353 4.340 0.015 0.000 0.213 43 R C 2.025 178.379 176.300 0.089 0.000 1.059 43 R CA 0.645 56.821 56.100 0.127 0.000 1.000 43 R CB -0.459 29.896 30.300 0.091 0.000 0.910 43 R HN 0.307 nan 8.270 nan 0.000 0.455 44 L N 1.462 122.716 121.223 0.052 0.000 1.908 44 L HA -0.087 4.262 4.340 0.015 0.000 0.227 44 L C 0.460 177.341 176.870 0.019 0.000 1.087 44 L CA 1.929 56.788 54.840 0.032 0.000 0.797 44 L CB -0.908 41.165 42.059 0.023 0.000 0.893 44 L HN 0.097 nan 8.230 nan 0.000 0.432 45 A N 0.642 123.469 122.820 0.011 0.000 2.544 45 A HA 0.383 4.712 4.320 0.015 0.000 0.301 45 A C -2.153 175.420 177.584 -0.018 0.000 1.368 45 A CA -1.216 50.818 52.037 -0.006 0.000 1.045 45 A CB -1.212 17.790 19.000 0.002 0.000 1.129 45 A HN 0.430 nan 8.150 nan 0.000 0.540 46 P HA 0.012 nan 4.420 nan 0.000 0.243 46 P C 0.554 177.746 177.300 -0.181 0.000 1.107 46 P CA 1.421 64.434 63.100 -0.145 0.000 0.848 46 P CB 0.071 31.629 31.700 -0.236 0.000 0.771 47 G N 1.108 109.865 108.800 -0.072 0.000 2.694 47 G HA2 0.467 4.436 3.960 0.015 0.000 0.290 47 G HA3 0.467 4.436 3.960 0.015 0.000 0.290 47 G C 0.331 175.317 174.900 0.143 0.000 1.386 47 G CA -0.736 44.353 45.100 -0.018 0.000 0.872 47 G HN 0.218 nan 8.290 nan 0.000 0.475 48 V N -2.627 117.365 119.914 0.129 0.000 3.528 48 V HA 0.667 4.796 4.120 0.015 0.000 0.294 48 V C 0.766 176.940 176.094 0.133 0.000 1.404 48 V CA 0.617 63.033 62.300 0.194 0.000 1.065 48 V CB 0.119 32.075 31.823 0.221 0.000 0.904 48 V HN 1.204 nan 8.190 nan 0.000 0.435 49 G N -0.040 108.802 108.800 0.070 0.000 2.690 49 G HA2 0.687 4.656 3.960 0.015 0.000 0.293 49 G HA3 0.687 4.656 3.960 0.015 0.000 0.293 49 G C -2.029 172.886 174.900 0.026 0.000 1.399 49 G CA -0.598 44.537 45.100 0.059 0.000 0.890 49 G HN 0.224 nan 8.290 nan 0.000 0.485 50 L N 0.402 121.637 121.223 0.021 0.000 2.847 50 L HA 0.609 4.958 4.340 0.015 0.000 0.261 50 L C -0.772 176.077 176.870 -0.034 0.000 0.926 50 L CA -0.452 54.368 54.840 -0.034 0.000 1.010 50 L CB 1.265 43.321 42.059 -0.005 0.000 1.538 50 L HN 1.029 nan 8.230 nan 0.000 0.465 51 A N 2.988 125.743 122.820 -0.107 0.000 2.312 51 A HA 0.754 5.082 4.320 0.015 0.000 0.328 51 A C 1.103 178.667 177.584 -0.033 0.000 1.158 51 A CA 0.284 52.295 52.037 -0.043 0.000 0.821 51 A CB 1.580 20.570 19.000 -0.016 0.000 1.170 51 A HN 1.166 nan 8.150 nan 0.000 0.490 52 A N 2.851 125.671 122.820 -0.000 0.000 1.909 52 A HA -0.153 4.176 4.320 0.015 0.000 0.221 52 A C -0.305 177.276 177.584 -0.005 0.000 1.223 52 A CA 2.580 54.618 52.037 0.001 0.000 0.658 52 A CB -1.933 17.073 19.000 0.010 0.000 0.831 52 A HN 0.621 nan 8.150 nan 0.000 0.462 53 P HA -0.174 nan 4.420 nan 0.000 0.218 53 P C 1.148 178.439 177.300 -0.015 0.000 1.146 53 P CA 1.418 64.516 63.100 -0.002 0.000 0.813 53 P CB -0.164 31.543 31.700 0.013 0.000 0.778 54 Q N -0.660 119.118 119.800 -0.037 0.000 2.541 54 Q HA -0.035 4.314 4.340 0.015 0.000 0.215 54 Q C 1.096 177.085 176.000 -0.018 0.000 0.977 54 Q CA 0.656 56.433 55.803 -0.044 0.000 0.934 54 Q CB -0.405 28.268 28.738 -0.108 0.000 0.988 54 Q HN 0.454 nan 8.270 nan 0.000 0.521 55 I N -6.197 114.366 120.570 -0.011 0.000 3.336 55 I HA 0.450 4.629 4.170 0.015 0.000 0.323 55 I C 0.564 176.682 176.117 0.001 0.000 1.520 55 I CA -0.199 61.100 61.300 -0.001 0.000 0.959 55 I CB 0.511 38.512 38.000 0.000 0.000 1.463 55 I HN 0.029 nan 8.210 nan 0.000 0.571 56 G N 1.545 110.345 108.800 -0.000 0.000 2.168 56 G HA2 -0.227 3.742 3.960 0.015 0.000 0.263 56 G HA3 -0.227 3.742 3.960 0.015 0.000 0.263 56 G C 0.103 175.005 174.900 0.002 0.000 0.977 56 G CA 0.278 45.379 45.100 0.002 0.000 0.659 56 G HN 0.415 nan 8.290 nan 0.000 0.533 57 V N 1.999 121.914 119.914 0.002 0.000 2.334 57 V HA 0.368 4.497 4.120 0.015 0.000 0.267 57 V C -1.004 175.092 176.094 0.004 0.000 1.040 57 V CA -1.080 61.222 62.300 0.003 0.000 0.866 57 V CB 1.434 33.258 31.823 0.003 0.000 1.019 57 V HN 0.198 nan 8.190 nan 0.000 0.468 58 P HA 0.119 nan 4.420 nan 0.000 0.249 58 P C -0.445 176.859 177.300 0.008 0.000 1.686 58 P CA 0.349 63.453 63.100 0.007 0.000 0.873 58 P CB 0.125 31.829 31.700 0.006 0.000 1.828 59 L N 0.494 121.722 121.223 0.009 0.000 2.319 59 L HA 0.430 4.779 4.340 0.015 0.000 0.267 59 L C 1.136 178.016 176.870 0.018 0.000 1.011 59 L CA -1.024 53.822 54.840 0.009 0.000 0.818 59 L CB 2.278 44.340 42.059 0.005 0.000 1.316 59 L HN -0.010 nan 8.230 nan 0.000 0.432 60 R N 2.552 123.065 120.500 0.021 0.000 3.701 60 R HA 0.484 4.832 4.340 0.015 0.000 0.210 60 R C -0.838 175.484 176.300 0.037 0.000 1.598 60 R CA -0.036 56.083 56.100 0.032 0.000 1.427 60 R CB -0.288 30.034 30.300 0.036 0.000 1.339 60 R HN 0.424 nan 8.270 nan 0.000 0.720 61 I N 3.382 123.973 120.570 0.035 0.000 2.533 61 I HA 0.472 4.651 4.170 0.015 0.000 0.290 61 I C -0.024 176.117 176.117 0.040 0.000 1.056 61 I CA -1.118 60.204 61.300 0.037 0.000 1.057 61 I CB 2.104 40.119 38.000 0.026 0.000 1.240 61 I HN 0.289 nan 8.210 nan 0.000 0.423 62 I N 4.484 125.083 120.570 0.048 0.000 2.730 62 I HA 0.850 5.029 4.170 0.015 0.000 0.298 62 I C -0.986 175.165 176.117 0.057 0.000 1.089 62 I CA -1.003 60.329 61.300 0.053 0.000 1.041 62 I CB 2.318 40.358 38.000 0.067 0.000 1.235 62 I HN 0.342 nan 8.210 nan 0.000 0.423 63 V N 4.114 124.065 119.914 0.061 0.000 2.656 63 V HA 0.864 4.993 4.120 0.015 0.000 0.307 63 V C -0.672 175.483 176.094 0.102 0.000 1.051 63 V CA -0.620 61.723 62.300 0.073 0.000 0.893 63 V CB 1.486 33.343 31.823 0.056 0.000 0.999 63 V HN 1.004 nan 8.190 nan 0.000 0.426 64 L N 1.518 122.828 121.223 0.143 0.000 2.465 64 L HA 1.045 5.394 4.340 0.015 0.000 0.257 64 L C -0.989 176.049 176.870 0.281 0.000 0.988 64 L CA -0.600 54.378 54.840 0.231 0.000 0.827 64 L CB 2.427 44.662 42.059 0.293 0.000 1.397 64 L HN 1.101 nan 8.230 nan 0.000 0.410 65 E N 0.298 120.585 120.200 0.145 0.000 2.649 65 E HA 0.284 4.642 4.350 0.015 0.000 0.308 65 E C -2.228 173.963 176.600 -0.682 0.000 1.017 65 E CA -0.715 55.469 56.400 -0.361 0.000 0.848 65 E CB 1.776 31.359 29.700 -0.195 0.000 1.240 65 E HN 0.645 nan 8.360 nan 0.000 0.421 66 D N 3.181 122.786 120.400 -1.326 0.000 2.462 66 D HA 0.246 4.895 4.640 0.015 0.000 0.245 66 D C -0.768 175.264 176.300 -0.446 0.000 1.122 66 D CA -0.055 53.538 54.000 -0.678 0.000 0.864 66 D CB 1.802 42.263 40.800 -0.565 0.000 1.098 66 D HN 0.540 nan 8.370 nan 0.000 0.541 67 T N -0.267 114.026 114.554 -0.434 0.000 2.909 67 T HA 0.270 4.629 4.350 0.015 0.000 0.289 67 T C 1.264 175.891 174.700 -0.122 0.000 1.005 67 T CA -0.641 61.276 62.100 -0.304 0.000 1.084 67 T CB 1.605 70.184 68.868 -0.483 0.000 0.975 67 T HN 0.173 nan 8.240 nan 0.000 0.509 68 K N 0.799 121.132 120.400 -0.112 0.000 2.519 68 K HA -0.112 4.217 4.320 0.015 0.000 0.196 68 K C 1.857 178.413 176.600 -0.073 0.000 1.041 68 K CA 1.025 57.230 56.287 -0.137 0.000 0.954 68 K CB 0.064 32.385 32.500 -0.298 0.000 0.774 68 K HN 0.792 nan 8.250 nan 0.000 0.480 69 E N 0.214 120.396 120.200 -0.030 0.000 2.190 69 E HA -0.064 4.295 4.350 0.015 0.000 0.191 69 E C 1.384 178.140 176.600 0.261 0.000 0.978 69 E CA 0.279 56.723 56.400 0.073 0.000 0.839 69 E CB 0.127 29.881 29.700 0.091 0.000 0.787 69 E HN 0.415 nan 8.360 nan 0.000 0.473 70 Y N 0.528 120.847 120.300 0.032 0.000 2.163 70 Y HA -0.167 4.402 4.550 0.033 0.000 0.288 70 Y C 2.351 178.275 175.900 0.039 0.000 1.136 70 Y CA 0.702 58.829 58.100 0.045 0.000 1.147 70 Y CB 0.119 38.580 38.460 0.002 0.000 0.987 70 Y HN 0.065 nan 8.280 nan 0.000 0.509 71 I N -1.125 119.546 120.570 0.168 0.000 2.315 71 I HA -0.303 3.876 4.170 0.015 0.000 0.248 71 I C 2.641 178.759 176.117 0.001 0.000 1.117 71 I CA 0.840 62.170 61.300 0.051 0.000 1.404 71 I CB -0.638 37.372 38.000 0.017 0.000 1.071 71 I HN 0.128 nan 8.210 nan 0.000 0.419 72 S N 0.762 116.444 115.700 -0.029 0.000 2.412 72 S HA -0.254 4.224 4.470 0.015 0.000 0.246 72 S C 0.798 175.258 174.600 -0.234 0.000 1.073 72 S CA 1.662 59.750 58.200 -0.186 0.000 1.186 72 S CB -0.554 62.465 63.200 -0.301 0.000 1.084 72 S HN 0.395 nan 8.310 nan 0.000 0.434 73 Y N 1.735 122.023 120.300 -0.019 0.000 2.594 73 Y HA 0.531 5.089 4.550 0.012 0.000 0.344 73 Y C 0.299 176.168 175.900 -0.052 0.000 1.185 73 Y CA 0.206 58.285 58.100 -0.034 0.000 1.565 73 Y CB -0.122 38.319 38.460 -0.033 0.000 1.415 73 Y HN 0.475 nan 8.280 nan 0.000 0.488 74 A N 3.236 126.077 122.820 0.035 0.000 2.586 74 A HA 0.458 4.786 4.320 0.015 0.000 0.298 74 A C -3.141 174.417 177.584 -0.043 0.000 1.013 74 A CA -1.642 50.387 52.037 -0.014 0.000 0.707 74 A CB 0.357 19.326 19.000 -0.051 0.000 1.276 74 A HN 0.271 nan 8.150 nan 0.000 0.414 75 P HA 0.239 nan 4.420 nan 0.000 0.255 75 P C 1.274 178.542 177.300 -0.052 0.000 1.161 75 P CA 1.226 64.300 63.100 -0.043 0.000 0.768 75 P CB 0.576 32.252 31.700 -0.039 0.000 0.746 76 K N 3.291 123.665 120.400 -0.043 0.000 2.074 76 K HA -0.227 4.102 4.320 0.015 0.000 0.209 76 K C 2.097 178.675 176.600 -0.036 0.000 1.048 76 K CA 2.485 58.746 56.287 -0.043 0.000 0.926 76 K CB -1.798 30.681 32.500 -0.034 0.000 0.713 76 K HN 0.572 nan 8.250 nan 0.000 0.444 77 E N 0.835 121.021 120.200 -0.023 0.000 2.150 77 E HA -0.141 4.218 4.350 0.015 0.000 0.193 77 E C 1.936 178.532 176.600 -0.007 0.000 0.985 77 E CA 1.409 57.805 56.400 -0.006 0.000 0.814 77 E CB -0.400 29.303 29.700 0.005 0.000 0.752 77 E HN 0.881 nan 8.360 nan 0.000 0.466 78 E N -0.140 120.042 120.200 -0.030 0.000 2.001 78 E HA -0.099 4.260 4.350 0.015 0.000 0.193 78 E C 2.202 178.718 176.600 -0.140 0.000 0.994 78 E CA 1.026 57.392 56.400 -0.056 0.000 0.815 78 E CB -0.255 29.396 29.700 -0.080 0.000 0.770 78 E HN 0.525 nan 8.360 nan 0.000 0.453 79 I N 1.043 121.513 120.570 -0.167 0.000 2.285 79 I HA -0.323 3.856 4.170 0.015 0.000 0.253 79 I C 2.565 178.592 176.117 -0.150 0.000 1.104 79 I CA 0.705 61.883 61.300 -0.204 0.000 1.372 79 I CB -0.364 37.556 38.000 -0.133 0.000 1.057 79 I HN 0.296 nan 8.210 nan 0.000 0.431 80 L N 0.971 122.145 121.223 -0.081 0.000 1.973 80 L HA -0.133 4.216 4.340 0.015 0.000 0.208 80 L C 2.696 179.558 176.870 -0.012 0.000 1.073 80 L CA 2.232 57.053 54.840 -0.032 0.000 0.746 80 L CB -0.778 41.278 42.059 -0.005 0.000 0.891 80 L HN 0.187 nan 8.230 nan 0.000 0.433 81 A N -1.164 121.670 122.820 0.024 0.000 1.917 81 A HA -0.314 4.015 4.320 0.015 0.000 0.219 81 A C 2.170 179.813 177.584 0.098 0.000 1.182 81 A CA 2.172 54.291 52.037 0.136 0.000 0.633 81 A CB -0.725 18.428 19.000 0.255 0.000 0.819 81 A HN 0.701 nan 8.150 nan 0.000 0.448 82 Q N -1.529 118.111 119.800 -0.268 0.000 2.297 82 Q HA -0.036 4.313 4.340 0.015 0.000 0.204 82 Q C -0.381 175.517 176.000 -0.170 0.000 0.962 82 Q CA 0.687 56.089 55.803 -0.669 0.000 0.879 82 Q CB -0.008 28.021 28.738 -1.181 0.000 0.947 82 Q HN 0.726 nan 8.270 nan 0.000 0.462 83 E N 0.329 120.480 120.200 -0.080 0.000 2.442 83 E HA -0.201 4.158 4.350 0.015 0.000 0.256 83 E C -0.373 176.262 176.600 0.058 0.000 1.095 83 E CA -0.010 56.404 56.400 0.023 0.000 0.747 83 E CB -0.857 28.893 29.700 0.083 0.000 1.310 83 E HN 0.225 nan 8.360 nan 0.000 0.396 84 R N 1.507 121.991 120.500 -0.028 0.000 2.254 84 R HA 0.357 4.706 4.340 0.015 0.000 0.318 84 R C -0.300 176.053 176.300 0.088 0.000 1.031 84 R CA -0.108 56.020 56.100 0.047 0.000 0.905 84 R CB 0.597 30.765 30.300 -0.219 0.000 1.050 84 R HN 0.105 nan 8.270 nan 0.000 0.456 85 R N 3.026 123.641 120.500 0.191 0.000 2.744 85 R HA 0.242 4.591 4.340 0.015 0.000 0.279 85 R C -0.405 176.050 176.300 0.258 0.000 0.977 85 R CA -1.085 55.136 56.100 0.203 0.000 0.906 85 R CB 1.541 31.939 30.300 0.164 0.000 1.197 85 R HN 0.702 nan 8.270 nan 0.000 0.463 86 H N 1.470 120.585 119.070 0.075 0.000 2.771 86 H HA 0.237 4.797 4.556 0.005 0.000 0.364 86 H C -0.657 174.732 175.328 0.101 0.000 1.133 86 H CA -0.132 55.902 56.048 -0.023 0.000 1.423 86 H CB 0.470 30.189 29.762 -0.072 0.000 1.425 86 H HN 0.564 nan 8.280 nan 0.000 0.606 87 F N -0.619 119.229 119.950 -0.170 0.000 2.604 87 F HA 0.298 4.825 4.527 -0.001 0.000 0.316 87 F C -1.177 174.569 175.800 -0.091 0.000 1.136 87 F CA -1.397 56.474 58.000 -0.214 0.000 0.989 87 F CB 0.833 39.761 39.000 -0.119 0.000 1.258 87 F HN 0.278 nan 8.300 nan 0.000 0.451 88 D N 3.241 123.684 120.400 0.071 0.000 2.478 88 D HA 0.073 4.722 4.640 0.015 0.000 0.234 88 D C 0.310 176.671 176.300 0.102 0.000 1.154 88 D CA 0.142 54.170 54.000 0.047 0.000 0.874 88 D CB 0.641 41.471 40.800 0.051 0.000 1.198 88 D HN 0.777 nan 8.370 nan 0.000 0.455 89 L N 1.545 122.783 121.223 0.025 0.000 2.581 89 L HA 0.023 4.372 4.340 0.015 0.000 0.299 89 L C -0.211 176.727 176.870 0.115 0.000 1.261 89 L CA 0.932 55.803 54.840 0.051 0.000 0.866 89 L CB 0.019 42.087 42.059 0.015 0.000 1.113 89 L HN 0.539 nan 8.230 nan 0.000 0.514 90 M N 4.557 124.242 119.600 0.142 0.000 2.433 90 M HA 0.644 5.133 4.480 0.015 0.000 0.290 90 M C -1.943 174.410 176.300 0.088 0.000 1.173 90 M CA -0.671 54.699 55.300 0.118 0.000 0.905 90 M CB 1.937 34.623 32.600 0.143 0.000 1.692 90 M HN 0.362 nan 8.290 nan 0.000 0.462 91 V N 5.135 125.087 119.914 0.063 0.000 2.638 91 V HA 0.631 4.760 4.120 0.015 0.000 0.306 91 V C -0.877 175.249 176.094 0.054 0.000 1.052 91 V CA -0.501 61.833 62.300 0.057 0.000 0.885 91 V CB 2.236 34.089 31.823 0.049 0.000 0.999 91 V HN 0.947 nan 8.190 nan 0.000 0.424 92 M N 5.218 124.852 119.600 0.056 0.000 2.213 92 M HA 0.547 5.035 4.480 0.015 0.000 0.286 92 M C -0.954 175.391 176.300 0.075 0.000 1.008 92 M CA -0.745 54.593 55.300 0.063 0.000 0.937 92 M CB 2.265 34.892 32.600 0.043 0.000 1.600 92 M HN 0.556 nan 8.290 nan 0.000 0.450 93 V N 1.857 121.836 119.914 0.109 0.000 2.483 93 V HA 0.604 4.733 4.120 0.015 0.000 0.295 93 V C 0.192 176.380 176.094 0.157 0.000 1.035 93 V CA -0.450 61.911 62.300 0.101 0.000 0.896 93 V CB 1.532 33.393 31.823 0.064 0.000 0.986 93 V HN 1.015 nan 8.190 nan 0.000 0.447 94 N N 1.690 120.454 118.700 0.108 0.000 2.727 94 N HA -0.112 4.637 4.740 0.015 0.000 0.249 94 N C -2.257 173.320 175.510 0.110 0.000 1.048 94 N CA 1.222 54.343 53.050 0.119 0.000 0.714 94 N CB -1.630 36.964 38.487 0.177 0.000 0.959 94 N HN 0.881 nan 8.380 nan 0.000 0.544 95 P HA 0.146 nan 4.420 nan 0.000 0.269 95 P C -0.268 177.048 177.300 0.027 0.000 1.215 95 P CA -0.042 63.083 63.100 0.042 0.000 0.780 95 P CB 1.113 32.833 31.700 0.034 0.000 0.898 96 V N 4.309 124.226 119.914 0.004 0.000 2.419 96 V HA 0.277 4.406 4.120 0.015 0.000 0.287 96 V C 0.237 176.319 176.094 -0.021 0.000 1.017 96 V CA -0.601 61.696 62.300 -0.004 0.000 0.844 96 V CB 1.411 33.229 31.823 -0.009 0.000 1.011 96 V HN 0.494 nan 8.190 nan 0.000 0.429 97 L N 4.613 125.826 121.223 -0.017 0.000 2.334 97 L HA 0.827 5.176 4.340 0.015 0.000 0.275 97 L C -0.466 176.375 176.870 -0.047 0.000 1.036 97 L CA -0.352 54.470 54.840 -0.030 0.000 0.807 97 L CB 1.597 43.647 42.059 -0.015 0.000 1.231 97 L HN 0.689 nan 8.230 nan 0.000 0.438 98 K N 3.006 123.360 120.400 -0.077 0.000 2.570 98 K HA 0.178 4.507 4.320 0.015 0.000 0.256 98 K C -1.243 175.246 176.600 -0.185 0.000 0.939 98 K CA -0.664 55.548 56.287 -0.124 0.000 0.833 98 K CB 1.138 33.577 32.500 -0.103 0.000 1.318 98 K HN 0.666 nan 8.250 nan 0.000 0.433 99 E N 4.621 124.617 120.200 -0.340 0.000 2.452 99 E HA -0.050 4.309 4.350 0.015 0.000 0.261 99 E C -0.379 176.055 176.600 -0.277 0.000 0.987 99 E CA 0.401 56.526 56.400 -0.458 0.000 0.926 99 E CB 0.867 29.876 29.700 -1.152 0.000 0.934 99 E HN 0.645 nan 8.360 nan 0.000 0.452 100 R N 1.211 121.602 120.500 -0.181 0.000 2.276 100 R HA 0.039 4.388 4.340 0.015 0.000 0.196 100 R C 0.245 176.487 176.300 -0.098 0.000 0.961 100 R CA 0.824 56.856 56.100 -0.114 0.000 1.024 100 R CB 0.140 30.396 30.300 -0.073 0.000 0.940 100 R HN 0.774 nan 8.270 nan 0.000 0.480 101 S N -0.832 114.799 115.700 -0.114 0.000 2.586 101 S HA 0.019 4.498 4.470 0.015 0.000 0.277 101 S C -0.252 174.345 174.600 -0.006 0.000 1.131 101 S CA -1.076 57.090 58.200 -0.057 0.000 0.848 101 S CB 0.641 63.829 63.200 -0.021 0.000 1.091 101 S HN 0.271 nan 8.310 nan 0.000 0.453 102 N N 0.135 118.866 118.700 0.051 0.000 2.575 102 N HA 0.038 4.787 4.740 0.015 0.000 0.192 102 N C 0.499 176.082 175.510 0.122 0.000 1.200 102 N CA 0.302 53.466 53.050 0.191 0.000 0.897 102 N CB -0.628 37.971 38.487 0.187 0.000 0.990 102 N HN 0.986 nan 8.380 nan 0.000 0.449 103 K N 1.540 121.944 120.400 0.007 0.000 2.401 103 K HA 0.171 4.500 4.320 0.015 0.000 0.278 103 K C 0.143 176.626 176.600 -0.196 0.000 1.018 103 K CA 0.004 56.151 56.287 -0.233 0.000 0.981 103 K CB 0.169 32.572 32.500 -0.161 0.000 0.933 103 K HN 0.385 nan 8.250 nan 0.000 0.477 104 K N -0.418 119.695 120.400 -0.478 0.000 2.378 104 K HA 0.853 5.182 4.320 0.015 0.000 0.244 104 K C -0.875 175.717 176.600 -0.014 0.000 1.039 104 K CA -0.844 55.336 56.287 -0.179 0.000 0.863 104 K CB 2.536 34.952 32.500 -0.141 0.000 1.326 104 K HN 0.800 nan 8.250 nan 0.000 0.460 105 A N 0.923 123.801 122.820 0.097 0.000 2.556 105 A HA 0.703 5.032 4.320 0.015 0.000 0.294 105 A C -1.882 175.792 177.584 0.151 0.000 1.091 105 A CA -0.692 51.473 52.037 0.213 0.000 0.704 105 A CB 1.314 20.548 19.000 0.389 0.000 1.300 105 A HN 0.590 nan 8.150 nan 0.000 0.406 106 L N 1.297 122.512 121.223 -0.013 0.000 2.372 106 L HA 0.818 5.167 4.340 0.015 0.000 0.274 106 L C -1.815 174.780 176.870 -0.458 0.000 0.988 106 L CA -0.332 54.420 54.840 -0.147 0.000 0.833 106 L CB 0.961 42.903 42.059 -0.195 0.000 1.236 106 L HN 0.781 nan 8.230 nan 0.000 0.410 107 F N 2.038 122.040 119.950 0.087 0.000 2.745 107 F HA 0.465 5.003 4.527 0.018 0.000 0.316 107 F C -0.545 175.314 175.800 0.099 0.000 1.155 107 F CA -0.563 57.556 58.000 0.199 0.000 0.937 107 F CB 1.375 40.669 39.000 0.490 0.000 1.361 107 F HN 0.069 nan 8.300 nan 0.000 0.472 108 F N 1.111 121.305 119.950 0.406 0.000 2.382 108 F HA 0.478 5.013 4.527 0.014 0.000 0.331 108 F C 0.212 176.136 175.800 0.208 0.000 1.121 108 F CA -0.274 57.863 58.000 0.228 0.000 1.183 108 F CB 0.684 39.782 39.000 0.163 0.000 1.207 108 F HN 0.261 nan 8.300 nan 0.000 0.555 109 E N -0.092 120.199 120.200 0.151 0.000 2.410 109 E HA 0.745 5.103 4.350 0.015 0.000 0.269 109 E C -0.581 175.837 176.600 -0.304 0.000 0.937 109 E CA -1.136 55.216 56.400 -0.080 0.000 0.793 109 E CB 2.609 32.172 29.700 -0.228 0.000 1.314 109 E HN 0.751 nan 8.360 nan 0.000 0.447 110 G N -0.410 108.243 108.800 -0.245 0.000 2.708 110 G HA2 0.564 4.533 3.960 0.015 0.000 0.289 110 G HA3 0.564 4.533 3.960 0.015 0.000 0.289 110 G C -1.673 173.290 174.900 0.105 0.000 1.416 110 G CA -0.422 44.627 45.100 -0.085 0.000 0.829 110 G HN 0.551 nan 8.290 nan 0.000 0.480 111 C N 0.582 120.100 119.300 0.364 0.000 2.880 111 C HA 0.553 5.022 4.460 0.015 0.000 0.320 111 C C 0.949 176.120 174.990 0.301 0.000 1.176 111 C CA -0.651 58.632 59.018 0.441 0.000 1.390 111 C CB 0.511 28.692 27.740 0.736 0.000 1.846 111 C HN 0.675 nan 8.230 nan 0.000 0.478 112 L N 3.384 124.730 121.223 0.205 0.000 2.551 112 L HA 0.086 4.435 4.340 0.015 0.000 0.228 112 L C 2.178 179.138 176.870 0.150 0.000 1.153 112 L CA 1.210 56.133 54.840 0.138 0.000 0.851 112 L CB -0.231 41.873 42.059 0.075 0.000 0.959 112 L HN 0.752 nan 8.230 nan 0.000 0.451 113 S N -1.590 114.230 115.700 0.201 0.000 2.575 113 S HA 0.205 4.684 4.470 0.015 0.000 0.215 113 S C 0.550 175.266 174.600 0.193 0.000 0.966 113 S CA 0.061 58.363 58.200 0.171 0.000 0.911 113 S CB 0.398 63.701 63.200 0.171 0.000 0.780 113 S HN 0.072 nan 8.310 nan 0.000 0.514 114 V N 3.499 123.565 119.914 0.253 0.000 2.670 114 V HA 0.195 4.324 4.120 0.015 0.000 0.258 114 V C -0.949 175.350 176.094 0.340 0.000 0.906 114 V CA -0.967 61.507 62.300 0.290 0.000 0.887 114 V CB 1.078 33.084 31.823 0.305 0.000 1.059 114 V HN 0.384 nan 8.190 nan 0.000 0.484 115 D N 1.930 122.488 120.400 0.265 0.000 2.229 115 D HA 0.579 5.228 4.640 0.015 0.000 0.249 115 D C 1.002 177.420 176.300 0.197 0.000 1.027 115 D CA 0.389 54.512 54.000 0.205 0.000 0.923 115 D CB 2.225 43.095 40.800 0.117 0.000 1.174 115 D HN 0.683 nan 8.370 nan 0.000 0.443 116 G N 0.052 108.871 108.800 0.033 0.000 2.194 116 G HA2 -0.186 3.783 3.960 0.015 0.000 0.236 116 G HA3 -0.186 3.783 3.960 0.015 0.000 0.236 116 G C -0.221 174.315 174.900 -0.606 0.000 0.987 116 G CA 0.066 45.020 45.100 -0.244 0.000 0.635 116 G HN 0.464 nan 8.290 nan 0.000 0.520 117 F N 0.338 120.298 119.950 0.016 0.000 2.588 117 F HA 0.907 5.443 4.527 0.014 0.000 0.314 117 F C 0.384 176.214 175.800 0.050 0.000 1.069 117 F CA -1.036 56.918 58.000 -0.076 0.000 0.931 117 F CB 1.853 40.759 39.000 -0.155 0.000 1.260 117 F HN -0.086 nan 8.300 nan 0.000 0.465 118 R N 1.384 121.985 120.500 0.169 0.000 2.740 118 R HA 0.915 5.264 4.340 0.015 0.000 0.273 118 R C -1.566 174.962 176.300 0.381 0.000 0.998 118 R CA -1.414 54.837 56.100 0.251 0.000 0.900 118 R CB 1.946 32.345 30.300 0.165 0.000 1.223 118 R HN 0.782 nan 8.270 nan 0.000 0.466 119 A N 0.371 123.462 122.820 0.453 0.000 2.589 119 A HA 0.714 5.043 4.320 0.015 0.000 0.296 119 A C -1.282 176.337 177.584 0.060 0.000 1.062 119 A CA -0.480 51.806 52.037 0.414 0.000 0.686 119 A CB 1.810 21.229 19.000 0.699 0.000 1.282 119 A HN 0.695 nan 8.150 nan 0.000 0.404 120 A N 1.116 123.740 122.820 -0.327 0.000 2.350 120 A HA 0.561 4.890 4.320 0.015 0.000 0.293 120 A C 0.314 177.806 177.584 -0.153 0.000 1.231 120 A CA 0.288 52.001 52.037 -0.539 0.000 0.883 120 A CB -0.580 17.936 19.000 -0.806 0.000 1.133 120 A HN 2.250 nan 8.150 nan 0.000 0.533 121 V N 1.380 121.259 119.914 -0.058 0.000 2.864 121 V HA 0.728 4.856 4.120 0.015 0.000 0.314 121 V C -0.283 175.807 176.094 -0.006 0.000 1.073 121 V CA -0.801 61.503 62.300 0.006 0.000 0.956 121 V CB 1.765 33.634 31.823 0.077 0.000 1.023 121 V HN 0.944 nan 8.190 nan 0.000 0.435 122 E N 4.386 124.571 120.200 -0.025 0.000 2.249 122 E HA 0.564 4.923 4.350 0.015 0.000 0.280 122 E C -0.929 175.627 176.600 -0.072 0.000 1.016 122 E CA -0.832 55.543 56.400 -0.043 0.000 0.830 122 E CB 1.159 30.816 29.700 -0.071 0.000 1.081 122 E HN 0.752 nan 8.360 nan 0.000 0.395 123 R N 2.946 123.409 120.500 -0.062 0.000 2.867 123 R HA 0.288 4.637 4.340 0.015 0.000 0.268 123 R C -1.061 175.165 176.300 -0.124 0.000 1.014 123 R CA -0.930 55.118 56.100 -0.088 0.000 0.946 123 R CB 0.790 31.081 30.300 -0.014 0.000 1.208 123 R HN 0.582 nan 8.270 nan 0.000 0.477 124 Y N 0.823 121.122 120.300 -0.002 0.000 2.319 124 Y HA 0.106 4.664 4.550 0.014 0.000 0.328 124 Y C 1.944 177.836 175.900 -0.013 0.000 1.133 124 Y CA -0.018 58.071 58.100 -0.019 0.000 1.265 124 Y CB 0.870 39.315 38.460 -0.027 0.000 1.218 124 Y HN 0.408 nan 8.280 nan 0.000 0.508 125 L N 1.748 123.057 121.223 0.143 0.000 2.072 125 L HA -0.083 4.266 4.340 0.015 0.000 0.205 125 L C 0.342 177.255 176.870 0.072 0.000 1.079 125 L CA 1.250 56.147 54.840 0.095 0.000 0.752 125 L CB -0.041 42.054 42.059 0.060 0.000 0.906 125 L HN 0.686 nan 8.230 nan 0.000 0.436 126 E N -0.591 119.645 120.200 0.060 0.000 2.222 126 E HA 0.532 4.891 4.350 0.015 0.000 0.267 126 E C -1.068 175.521 176.600 -0.019 0.000 0.884 126 E CA -0.423 55.985 56.400 0.013 0.000 0.764 126 E CB 2.996 32.694 29.700 -0.003 0.000 1.169 126 E HN -0.142 nan 8.360 nan 0.000 0.413 127 V N 2.086 121.977 119.914 -0.039 0.000 3.206 127 V HA 0.616 4.745 4.120 0.015 0.000 0.305 127 V C -1.757 174.294 176.094 -0.072 0.000 1.257 127 V CA -0.789 61.470 62.300 -0.068 0.000 1.057 127 V CB 2.443 34.239 31.823 -0.045 0.000 1.075 127 V HN 0.548 nan 8.190 nan 0.000 0.443 128 V N 4.138 124.005 119.914 -0.079 0.000 2.623 128 V HA 0.736 4.865 4.120 0.015 0.000 0.304 128 V C -1.327 174.726 176.094 -0.067 0.000 1.054 128 V CA -0.173 62.084 62.300 -0.072 0.000 0.882 128 V CB 1.998 33.779 31.823 -0.070 0.000 1.002 128 V HN 0.798 nan 8.190 nan 0.000 0.424 129 V N 5.879 125.754 119.914 -0.064 0.000 2.409 129 V HA 0.631 4.760 4.120 0.015 0.000 0.291 129 V C 0.407 176.465 176.094 -0.059 0.000 1.020 129 V CA -0.093 62.174 62.300 -0.054 0.000 0.848 129 V CB 1.810 33.606 31.823 -0.046 0.000 0.990 129 V HN 1.017 nan 8.190 nan 0.000 0.430 130 T N 1.469 115.987 114.554 -0.060 0.000 2.936 130 T HA 0.959 5.318 4.350 0.015 0.000 0.282 130 T C 0.187 174.837 174.700 -0.083 0.000 1.003 130 T CA 0.161 62.211 62.100 -0.084 0.000 1.005 130 T CB 1.880 70.695 68.868 -0.089 0.000 1.097 130 T HN 1.775 nan 8.240 nan 0.000 0.532 131 G N -0.076 108.630 108.800 -0.157 0.000 2.357 131 G HA2 0.282 4.251 3.960 0.015 0.000 0.289 131 G HA3 0.282 4.251 3.960 0.015 0.000 0.289 131 G C -1.897 172.848 174.900 -0.260 0.000 1.302 131 G CA -1.072 43.941 45.100 -0.144 0.000 0.936 131 G HN 0.824 nan 8.290 nan 0.000 0.513 132 Y N 1.013 121.312 120.300 -0.002 0.000 2.419 132 Y HA 0.560 5.117 4.550 0.011 0.000 0.328 132 Y C 0.656 176.557 175.900 0.002 0.000 1.162 132 Y CA -0.113 57.987 58.100 -0.001 0.000 1.174 132 Y CB 1.474 39.935 38.460 0.001 0.000 1.228 132 Y HN 0.779 nan 8.280 nan 0.000 0.473 133 D N -0.228 120.264 120.400 0.153 0.000 2.440 133 D HA 0.233 4.881 4.640 0.015 0.000 0.258 133 D C 1.032 177.386 176.300 0.089 0.000 1.092 133 D CA -0.875 53.179 54.000 0.091 0.000 1.016 133 D CB 0.621 41.453 40.800 0.053 0.000 1.141 133 D HN 0.507 nan 8.370 nan 0.000 0.552 134 R N -0.873 119.663 120.500 0.060 0.000 2.196 134 R HA -0.288 4.061 4.340 0.015 0.000 0.259 134 R C 1.022 177.347 176.300 0.042 0.000 1.154 134 R CA 1.996 58.123 56.100 0.046 0.000 0.976 134 R CB -0.174 30.148 30.300 0.036 0.000 0.888 134 R HN 0.477 nan 8.270 nan 0.000 0.453 135 Q N -1.322 118.507 119.800 0.048 0.000 2.282 135 Q HA 0.193 4.542 4.340 0.015 0.000 0.205 135 Q C 0.701 176.734 176.000 0.054 0.000 0.915 135 Q CA 0.649 56.477 55.803 0.042 0.000 0.949 135 Q CB 0.953 29.713 28.738 0.037 0.000 1.035 135 Q HN 0.598 nan 8.270 nan 0.000 0.484 136 G N -1.202 107.642 108.800 0.074 0.000 2.175 136 G HA2 -0.385 3.584 3.960 0.015 0.000 0.265 136 G HA3 -0.385 3.584 3.960 0.015 0.000 0.265 136 G C 0.355 175.382 174.900 0.210 0.000 0.979 136 G CA 0.534 45.687 45.100 0.088 0.000 0.663 136 G HN 0.558 nan 8.290 nan 0.000 0.533 137 K N 0.581 121.079 120.400 0.163 0.000 2.270 137 K HA 0.695 5.023 4.320 0.015 0.000 0.276 137 K C 0.768 177.421 176.600 0.089 0.000 1.023 137 K CA 0.232 56.594 56.287 0.124 0.000 0.955 137 K CB 0.238 32.775 32.500 0.062 0.000 0.975 137 K HN 1.197 nan 8.250 nan 0.000 0.471 138 R N 2.278 122.786 120.500 0.014 0.000 2.198 138 R HA 0.516 4.865 4.340 0.015 0.000 0.339 138 R C -0.095 176.111 176.300 -0.158 0.000 1.020 138 R CA -0.389 55.571 56.100 -0.234 0.000 0.864 138 R CB -0.159 29.871 30.300 -0.451 0.000 1.105 138 R HN 0.744 nan 8.270 nan 0.000 0.463 139 I N -1.409 119.069 120.570 -0.153 0.000 2.750 139 I HA 0.530 4.709 4.170 0.015 0.000 0.308 139 I C -0.745 175.307 176.117 -0.108 0.000 1.016 139 I CA -1.112 60.129 61.300 -0.098 0.000 1.098 139 I CB 2.201 40.169 38.000 -0.053 0.000 1.279 139 I HN 0.639 nan 8.210 nan 0.000 0.454 140 E N 3.107 123.258 120.200 -0.082 0.000 2.267 140 E HA 0.453 4.812 4.350 0.015 0.000 0.248 140 E C -1.622 174.940 176.600 -0.064 0.000 0.899 140 E CA -0.522 55.832 56.400 -0.076 0.000 0.764 140 E CB 2.117 31.775 29.700 -0.069 0.000 1.227 140 E HN 0.521 nan 8.360 nan 0.000 0.421 141 V N 4.339 124.213 119.914 -0.067 0.000 2.427 141 V HA 0.308 4.437 4.120 0.015 0.000 0.286 141 V C 0.010 176.058 176.094 -0.077 0.000 1.034 141 V CA -0.722 61.535 62.300 -0.071 0.000 0.893 141 V CB 1.506 33.280 31.823 -0.081 0.000 0.982 141 V HN 0.609 nan 8.190 nan 0.000 0.452 142 N N 3.267 121.922 118.700 -0.075 0.000 2.400 142 N HA 0.778 5.527 4.740 0.015 0.000 0.288 142 N C -0.426 175.033 175.510 -0.085 0.000 1.024 142 N CA -0.117 52.890 53.050 -0.072 0.000 0.894 142 N CB 2.453 40.906 38.487 -0.057 0.000 1.173 142 N HN 0.808 nan 8.380 nan 0.000 0.487 143 A N 1.074 123.842 122.820 -0.087 0.000 2.564 143 A HA 0.845 5.174 4.320 0.015 0.000 0.288 143 A C -0.876 176.672 177.584 -0.059 0.000 1.164 143 A CA -0.537 51.441 52.037 -0.098 0.000 0.712 143 A CB 1.409 20.311 19.000 -0.165 0.000 1.303 143 A HN 0.637 nan 8.150 nan 0.000 0.418 144 S N -1.610 114.065 115.700 -0.042 0.000 2.611 144 S HA 0.834 5.313 4.470 0.015 0.000 0.268 144 S C 0.291 174.911 174.600 0.033 0.000 1.156 144 S CA 0.384 58.585 58.200 0.002 0.000 0.817 144 S CB 0.591 63.799 63.200 0.013 0.000 1.122 144 S HN 2.878 nan 8.310 nan 0.000 0.466 145 G N 0.875 109.721 108.800 0.076 0.000 2.645 145 G HA2 -0.296 3.673 3.960 0.015 0.000 0.246 145 G HA3 -0.296 3.673 3.960 0.015 0.000 0.246 145 G C 0.564 175.573 174.900 0.181 0.000 1.322 145 G CA 0.213 45.397 45.100 0.140 0.000 0.898 145 G HN 1.209 nan 8.290 nan 0.000 0.573 146 W N 0.607 121.902 121.300 -0.009 0.000 2.321 146 W HA -0.180 4.485 4.660 0.009 0.000 0.285 146 W C 2.537 179.095 176.519 0.064 0.000 1.213 146 W CA 2.062 59.413 57.345 0.010 0.000 1.205 146 W CB 0.101 29.567 29.460 0.009 0.000 1.134 146 W HN 0.766 nan 8.180 nan 0.000 0.549 147 Q N -0.156 119.722 119.800 0.130 0.000 2.187 147 Q HA -0.112 4.237 4.340 0.015 0.000 0.199 147 Q C 2.359 178.259 176.000 -0.167 0.000 0.957 147 Q CA 1.436 57.181 55.803 -0.097 0.000 0.857 147 Q CB -0.232 28.279 28.738 -0.379 0.000 0.929 147 Q HN 0.152 nan 8.270 nan 0.000 0.453 148 A N 1.004 123.765 122.820 -0.098 0.000 1.930 148 A HA -0.183 4.146 4.320 0.015 0.000 0.217 148 A C 2.049 179.584 177.584 -0.081 0.000 1.175 148 A CA 1.335 53.327 52.037 -0.075 0.000 0.627 148 A CB -0.499 18.490 19.000 -0.018 0.000 0.815 148 A HN 0.354 nan 8.150 nan 0.000 0.443 149 R N -0.069 120.340 120.500 -0.153 0.000 2.070 149 R HA -0.077 4.272 4.340 0.015 0.000 0.233 149 R C 1.933 178.115 176.300 -0.196 0.000 1.137 149 R CA 1.812 57.769 56.100 -0.237 0.000 0.945 149 R CB -0.420 29.539 30.300 -0.568 0.000 0.845 149 R HN 0.543 nan 8.270 nan 0.000 0.430 150 I N 1.044 121.468 120.570 -0.244 0.000 2.264 150 I HA -0.327 3.852 4.170 0.015 0.000 0.248 150 I C 2.213 178.342 176.117 0.021 0.000 1.111 150 I CA 1.261 62.500 61.300 -0.102 0.000 1.382 150 I CB -0.354 37.639 38.000 -0.012 0.000 1.060 150 I HN 0.270 nan 8.210 nan 0.000 0.418 151 L N 0.122 121.332 121.223 -0.022 0.000 2.017 151 L HA -0.245 4.104 4.340 0.015 0.000 0.208 151 L C 2.739 179.637 176.870 0.045 0.000 1.073 151 L CA 1.557 56.399 54.840 0.003 0.000 0.745 151 L CB -0.645 41.385 42.059 -0.047 0.000 0.894 151 L HN 0.307 nan 8.230 nan 0.000 0.432 152 Q N -1.031 118.791 119.800 0.036 0.000 2.020 152 Q HA -0.267 4.082 4.340 0.015 0.000 0.202 152 Q C 2.084 178.130 176.000 0.076 0.000 0.982 152 Q CA 1.949 57.783 55.803 0.053 0.000 0.838 152 Q CB -0.420 28.349 28.738 0.052 0.000 0.899 152 Q HN 0.549 nan 8.270 nan 0.000 0.423 153 H N 0.925 119.996 119.070 0.002 0.000 2.251 153 H HA -0.173 4.392 4.556 0.015 0.000 0.294 153 H C 1.956 177.381 175.328 0.161 0.000 1.078 153 H CA 1.931 58.006 56.048 0.045 0.000 1.246 153 H CB 0.197 29.979 29.762 0.034 0.000 1.358 153 H HN 0.098 nan 8.280 nan 0.000 0.488 154 E N -0.040 120.431 120.200 0.451 0.000 2.118 154 E HA -0.170 4.189 4.350 0.015 0.000 0.195 154 E C 2.639 179.380 176.600 0.235 0.000 0.992 154 E CA 1.074 57.721 56.400 0.411 0.000 0.804 154 E CB -0.802 29.043 29.700 0.243 0.000 0.741 154 E HN 0.524 nan 8.360 nan 0.000 0.458 155 C N 1.057 120.436 119.300 0.132 0.000 2.457 155 C HA -0.083 4.386 4.460 0.015 0.000 0.278 155 C C 2.178 177.198 174.990 0.050 0.000 1.309 155 C CA 0.296 59.361 59.018 0.079 0.000 1.735 155 C CB -0.679 27.090 27.740 0.048 0.000 1.992 155 C HN 0.404 nan 8.230 nan 0.000 0.493 156 D N 0.032 120.430 120.400 -0.004 0.000 2.116 156 D HA -0.151 4.498 4.640 0.015 0.000 0.193 156 D C 1.852 178.099 176.300 -0.088 0.000 0.998 156 D CA 1.292 55.244 54.000 -0.081 0.000 0.836 156 D CB -0.707 39.982 40.800 -0.185 0.000 0.951 156 D HN 0.600 nan 8.370 nan 0.000 0.449 157 H N 0.346 119.373 119.070 -0.071 0.000 2.394 157 H HA -0.107 4.458 4.556 0.016 0.000 0.297 157 H C 2.230 177.540 175.328 -0.030 0.000 1.113 157 H CA 0.743 56.758 56.048 -0.055 0.000 1.277 157 H CB -0.230 29.520 29.762 -0.019 0.000 1.370 157 H HN 0.226 nan 8.280 nan 0.000 0.506 158 L N 0.270 121.560 121.223 0.112 0.000 2.551 158 L HA -0.089 4.260 4.340 0.015 0.000 0.228 158 L C 0.958 177.847 176.870 0.033 0.000 1.153 158 L CA 0.679 55.557 54.840 0.064 0.000 0.851 158 L CB -0.008 42.087 42.059 0.059 0.000 0.959 158 L HN 0.122 nan 8.230 nan 0.000 0.451 159 D N -0.603 119.807 120.400 0.016 0.000 2.469 159 D HA 0.156 4.805 4.640 0.015 0.000 0.215 159 D C 1.398 177.699 176.300 0.001 0.000 1.154 159 D CA 0.791 54.795 54.000 0.006 0.000 0.832 159 D CB 1.240 42.040 40.800 0.001 0.000 1.008 159 D HN 0.274 nan 8.370 nan 0.000 0.506 160 G N 1.597 110.394 108.800 -0.005 0.000 2.157 160 G HA2 -0.229 3.740 3.960 0.015 0.000 0.248 160 G HA3 -0.229 3.740 3.960 0.015 0.000 0.248 160 G C 0.084 174.981 174.900 -0.005 0.000 0.979 160 G CA -0.420 44.681 45.100 0.003 0.000 0.650 160 G HN 0.178 nan 8.290 nan 0.000 0.529 161 N N 0.306 118.969 118.700 -0.062 0.000 2.421 161 N HA 0.647 5.396 4.740 0.015 0.000 0.285 161 N C -0.038 175.348 175.510 -0.205 0.000 1.027 161 N CA -0.138 52.857 53.050 -0.092 0.000 0.918 161 N CB 1.867 40.305 38.487 -0.082 0.000 1.152 161 N HN 0.287 nan 8.380 nan 0.000 0.485 162 L N 1.820 122.946 121.223 -0.161 0.000 2.330 162 L HA 0.302 4.650 4.340 0.015 0.000 0.271 162 L C 1.500 178.279 176.870 -0.151 0.000 1.013 162 L CA -0.973 53.733 54.840 -0.224 0.000 0.816 162 L CB 1.374 43.350 42.059 -0.138 0.000 1.287 162 L HN 0.614 nan 8.230 nan 0.000 0.435 163 Y N 1.637 121.855 120.300 -0.137 0.000 2.193 163 Y HA -0.216 4.343 4.550 0.015 0.000 0.285 163 Y C 1.893 177.797 175.900 0.007 0.000 1.166 163 Y CA 1.625 59.704 58.100 -0.035 0.000 1.181 163 Y CB -1.242 37.260 38.460 0.070 0.000 0.976 163 Y HN 0.360 nan 8.280 nan 0.000 0.520 164 V N -0.918 118.671 119.914 -0.541 0.000 2.439 164 V HA -0.293 3.836 4.120 0.015 0.000 0.253 164 V C 1.031 177.009 176.094 -0.193 0.000 1.074 164 V CA 2.279 64.343 62.300 -0.394 0.000 1.076 164 V CB -0.737 30.791 31.823 -0.492 0.000 0.664 164 V HN 0.522 nan 8.190 nan 0.000 0.461 165 D N -0.098 120.215 120.400 -0.145 0.000 2.395 165 D HA 0.196 4.845 4.640 0.015 0.000 0.226 165 D C 1.198 177.465 176.300 -0.053 0.000 1.146 165 D CA 0.250 54.189 54.000 -0.101 0.000 0.830 165 D CB 0.504 41.247 40.800 -0.094 0.000 0.958 165 D HN 0.606 nan 8.370 nan 0.000 0.501 166 K N -0.066 120.324 120.400 -0.017 0.000 2.588 166 K HA 0.138 4.467 4.320 0.015 0.000 0.216 166 K C 0.877 177.500 176.600 0.039 0.000 1.382 166 K CA -0.052 56.240 56.287 0.009 0.000 1.008 166 K CB 1.097 33.611 32.500 0.023 0.000 1.138 166 K HN 0.124 nan 8.250 nan 0.000 0.619 167 M N 0.334 119.978 119.600 0.074 0.000 2.157 167 M HA 0.261 4.750 4.480 0.015 0.000 0.304 167 M C 0.347 176.666 176.300 0.032 0.000 1.171 167 M CA -0.255 55.106 55.300 0.102 0.000 1.157 167 M CB 0.494 33.218 32.600 0.207 0.000 1.403 167 M HN -0.374 nan 8.290 nan 0.000 0.473 168 V N 1.596 121.521 119.914 0.018 0.000 2.686 168 V HA 0.304 4.433 4.120 0.015 0.000 0.295 168 V C -1.988 174.117 176.094 0.018 0.000 1.057 168 V CA -1.582 60.715 62.300 -0.006 0.000 1.012 168 V CB 0.973 32.772 31.823 -0.039 0.000 1.006 168 V HN 0.762 nan 8.190 nan 0.000 0.477 169 P HA -0.039 nan 4.420 nan 0.000 0.259 169 P C 0.105 177.431 177.300 0.044 0.000 1.163 169 P CA 0.283 63.393 63.100 0.017 0.000 0.760 169 P CB -0.040 31.662 31.700 0.002 0.000 0.762 170 R N 0.751 121.296 120.500 0.075 0.000 3.333 170 R HA -0.205 4.144 4.340 0.015 0.000 0.256 170 R C -0.043 176.340 176.300 0.138 0.000 1.010 170 R CA 1.363 57.531 56.100 0.113 0.000 0.680 170 R CB -3.243 27.104 30.300 0.079 0.000 1.102 170 R HN 0.577 nan 8.270 nan 0.000 0.440 171 T N -4.256 110.404 114.554 0.176 0.000 2.954 171 T HA 0.148 4.507 4.350 0.015 0.000 0.252 171 T C 0.519 175.407 174.700 0.313 0.000 0.983 171 T CA -0.141 62.065 62.100 0.177 0.000 0.941 171 T CB 0.107 68.980 68.868 0.007 0.000 1.141 171 T HN 0.333 nan 8.240 nan 0.000 0.500 172 F N 4.652 124.709 119.950 0.179 0.000 2.642 172 F HA 0.297 4.833 4.527 0.014 0.000 0.371 172 F C 0.715 176.697 175.800 0.304 0.000 1.120 172 F CA 0.149 58.299 58.000 0.250 0.000 1.331 172 F CB 0.501 39.593 39.000 0.154 0.000 1.044 172 F HN 0.418 nan 8.300 nan 0.000 0.594 173 R N 2.252 122.609 120.500 -0.238 0.000 2.752 173 R HA 0.333 4.682 4.340 0.015 0.000 0.277 173 R C -1.597 174.600 176.300 -0.173 0.000 1.024 173 R CA -1.114 54.941 56.100 -0.075 0.000 0.866 173 R CB 0.521 30.855 30.300 0.057 0.000 1.278 173 R HN 0.440 nan 8.270 nan 0.000 0.473 174 T N 1.363 115.778 114.554 -0.231 0.000 2.884 174 T HA 0.138 4.497 4.350 0.015 0.000 0.298 174 T C 1.752 176.254 174.700 -0.329 0.000 0.998 174 T CA -0.057 61.740 62.100 -0.505 0.000 1.124 174 T CB 1.343 69.992 68.868 -0.364 0.000 0.931 174 T HN 0.528 nan 8.240 nan 0.000 0.531 175 V N 1.568 121.268 119.914 -0.356 0.000 2.277 175 V HA -0.266 3.863 4.120 0.015 0.000 0.253 175 V C 1.949 177.932 176.094 -0.186 0.000 1.067 175 V CA 1.999 64.170 62.300 -0.215 0.000 1.047 175 V CB -0.674 31.039 31.823 -0.183 0.000 0.649 175 V HN 0.797 nan 8.190 nan 0.000 0.447 176 D N 1.103 121.391 120.400 -0.186 0.000 2.104 176 D HA -0.154 4.494 4.640 0.015 0.000 0.194 176 D C 1.770 177.994 176.300 -0.126 0.000 0.994 176 D CA 1.853 55.769 54.000 -0.140 0.000 0.830 176 D CB -0.421 40.304 40.800 -0.126 0.000 0.959 176 D HN 0.597 nan 8.370 nan 0.000 0.452 177 N N 0.995 119.618 118.700 -0.127 0.000 2.449 177 N HA -0.041 4.708 4.740 0.015 0.000 0.191 177 N C 1.837 177.275 175.510 -0.119 0.000 1.161 177 N CA -0.080 52.913 53.050 -0.094 0.000 0.863 177 N CB 0.257 38.709 38.487 -0.059 0.000 0.980 177 N HN 0.154 nan 8.380 nan 0.000 0.458 178 L N 1.570 122.685 121.223 -0.180 0.000 2.051 178 L HA -0.194 4.155 4.340 0.015 0.000 0.214 178 L C 1.230 177.897 176.870 -0.338 0.000 1.076 178 L CA 1.877 56.531 54.840 -0.311 0.000 0.758 178 L CB -0.272 41.584 42.059 -0.338 0.000 0.890 178 L HN 0.051 nan 8.230 nan 0.000 0.433 179 D N -0.455 119.820 120.400 -0.208 0.000 2.349 179 D HA 0.057 4.706 4.640 0.015 0.000 0.224 179 D C 0.836 177.087 176.300 -0.082 0.000 1.029 179 D CA 0.148 54.058 54.000 -0.150 0.000 0.879 179 D CB 0.018 40.754 40.800 -0.106 0.000 0.906 179 D HN 0.312 nan 8.370 nan 0.000 0.528 180 L N 1.644 122.827 121.223 -0.065 0.000 2.461 180 L HA 0.117 4.466 4.340 0.015 0.000 0.272 180 L C -1.821 175.062 176.870 0.021 0.000 1.197 180 L CA -1.437 53.393 54.840 -0.016 0.000 0.836 180 L CB -0.203 41.853 42.059 -0.004 0.000 1.105 180 L HN -0.273 nan 8.230 nan 0.000 0.477 181 P HA 0.034 nan 4.420 nan 0.000 0.267 181 P C -0.466 176.880 177.300 0.077 0.000 1.200 181 P CA -0.161 62.968 63.100 0.049 0.000 0.772 181 P CB 0.376 32.096 31.700 0.033 0.000 0.855 182 L N 1.419 122.697 121.223 0.091 0.000 2.467 182 L HA 0.260 4.609 4.340 0.015 0.000 0.270 182 L C 1.016 177.925 176.870 0.065 0.000 1.205 182 L CA -0.412 54.486 54.840 0.098 0.000 0.828 182 L CB 0.161 42.268 42.059 0.080 0.000 1.101 182 L HN 0.459 nan 8.230 nan 0.000 0.479 183 A N 1.900 124.758 122.820 0.063 0.000 2.366 183 A HA 0.452 4.780 4.320 0.015 0.000 0.249 183 A C 0.470 178.074 177.584 0.033 0.000 1.084 183 A CA -0.017 52.049 52.037 0.047 0.000 0.794 183 A CB 0.209 19.239 19.000 0.051 0.000 1.034 183 A HN 0.837 nan 8.150 nan 0.000 0.491 184 E N -0.437 119.778 120.200 0.025 0.000 2.415 184 E HA 0.425 4.784 4.350 0.015 0.000 0.262 184 E C 1.285 177.892 176.600 0.013 0.000 1.038 184 E CA 0.375 56.785 56.400 0.016 0.000 0.921 184 E CB -0.060 29.648 29.700 0.013 0.000 0.950 184 E HN 2.554 nan 8.360 nan 0.000 0.438 185 G N -0.188 108.616 108.800 0.006 0.000 2.176 185 G HA2 -0.237 3.732 3.960 0.015 0.000 0.232 185 G HA3 -0.237 3.732 3.960 0.015 0.000 0.232 185 G C 0.496 175.394 174.900 -0.003 0.000 0.986 185 G CA 0.142 45.242 45.100 0.001 0.000 0.643 185 G HN 1.126 nan 8.290 nan 0.000 0.522 186 C N 2.527 121.827 119.300 -0.000 0.000 2.369 186 C HA 0.607 5.076 4.460 0.015 0.000 0.358 186 C C -0.974 174.002 174.990 -0.024 0.000 1.274 186 C CA -1.250 57.762 59.018 -0.009 0.000 1.935 186 C CB 0.742 28.485 27.740 0.004 0.000 2.431 186 C HN 0.452 nan 8.230 nan 0.000 0.545 187 P HA 0.294 nan 4.420 nan 0.000 0.267 187 P C -0.078 177.183 177.300 -0.064 0.000 1.201 187 P CA 0.265 63.333 63.100 -0.055 0.000 0.775 187 P CB 0.411 32.071 31.700 -0.066 0.000 0.854 188 K N 2.113 122.473 120.400 -0.067 0.000 2.118 188 K HA 0.359 4.688 4.320 0.015 0.000 0.264 188 K C 0.218 176.746 176.600 -0.121 0.000 1.000 188 K CA -0.632 55.614 56.287 -0.069 0.000 0.929 188 K CB -0.075 32.395 32.500 -0.050 0.000 1.021 188 K HN 0.475 nan 8.250 nan 0.000 0.463 189 L N 0.872 122.005 121.223 -0.150 0.000 2.464 189 L HA 0.594 4.943 4.340 0.015 0.000 0.264 189 L C 1.147 177.826 176.870 -0.319 0.000 1.199 189 L CA 0.713 55.364 54.840 -0.315 0.000 0.818 189 L CB 0.712 42.576 42.059 -0.325 0.000 1.102 189 L HN 1.194 nan 8.230 nan 0.000 0.473 190 G N 0.456 108.928 108.800 -0.546 0.000 2.408 190 G HA2 -0.035 3.934 3.960 0.015 0.000 0.682 190 G HA3 -0.035 3.934 3.960 0.015 0.000 0.682 190 G C -0.464 174.441 174.900 0.008 0.000 1.303 190 G CA -0.229 44.755 45.100 -0.193 0.000 0.966 190 G HN 0.832 nan 8.290 nan 0.000 0.560 191 S N -0.892 114.910 115.700 0.170 0.000 2.307 191 S HA 0.803 5.282 4.470 0.015 0.000 0.252 191 S C 0.489 175.287 174.600 0.330 0.000 1.204 191 S CA 0.114 58.485 58.200 0.284 0.000 1.018 191 S CB 0.612 63.963 63.200 0.252 0.000 1.077 191 S HN 0.960 nan 8.310 nan 0.000 0.454 192 H N 0.000 119.106 119.070 0.060 0.000 2.539 192 H HA 0.000 4.565 4.556 0.015 0.000 0.296 192 H CA 0.000 56.074 56.048 0.044 0.000 1.023 192 H CB 0.000 29.788 29.762 0.043 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496