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 2ouk_1_B DATA FIRST_RESID 0 DATA SEQUENCE QMIDVHQLKK SFGSLEVLKG INVHIREGEV VVVIGPSGSG KSTFLRCLNL DATA SEQUENCE LEDFDEGEII IDGINLKAKD TNLNKVREEV GMVFQRFNLF PHMTVLNNIT DATA SEQUENCE LAPMKVRKWP REKAEAKAME LLDKVGLKDK AHAYPDSLSG GQAQRVAIAR DATA SEQUENCE ALAMEPKIML FDEPTSALDP EMVGEVLSVM KQLANEGMTM VVVTHEMGFA DATA SEQUENCE REVGDRVLFM DGGYIIEEGK PEDLFDRPQH ERTKAFLSKV F 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.027 176.000 0.044 0.000 1.003 0 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 0 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 1 M N 0.969 120.593 119.600 0.040 0.000 2.287 1 M HA 0.295 4.772 4.480 -0.004 0.000 0.266 1 M C 0.146 176.455 176.300 0.015 0.000 1.079 1 M CA 1.490 56.805 55.300 0.025 0.000 1.146 1 M CB 0.631 33.247 32.600 0.025 0.000 1.374 1 M HN 0.144 nan 8.290 nan 0.000 0.435 2 I N 0.840 121.420 120.570 0.016 0.000 2.497 2 I HA 0.274 4.442 4.170 -0.004 0.000 0.284 2 I C -1.379 174.719 176.117 -0.031 0.000 1.060 2 I CA -0.672 60.621 61.300 -0.012 0.000 1.071 2 I CB 1.676 39.664 38.000 -0.020 0.000 1.216 2 I HN -0.064 nan 8.210 nan 0.000 0.442 3 D N 6.762 127.131 120.400 -0.052 0.000 2.481 3 D HA 0.423 5.061 4.640 -0.004 0.000 0.246 3 D C -0.803 175.392 176.300 -0.174 0.000 1.109 3 D CA -0.207 53.715 54.000 -0.130 0.000 0.845 3 D CB 3.262 44.103 40.800 0.069 0.000 1.160 3 D HN 0.061 nan 8.370 nan 0.000 0.534 4 V N 2.747 122.461 119.914 -0.334 0.000 2.444 4 V HA 0.263 4.381 4.120 -0.004 0.000 0.294 4 V C -0.670 175.361 176.094 -0.105 0.000 1.022 4 V CA -0.655 61.540 62.300 -0.176 0.000 0.850 4 V CB 1.797 33.570 31.823 -0.083 0.000 0.992 4 V HN 0.522 nan 8.190 nan 0.000 0.426 5 H N 3.314 122.324 119.070 -0.099 0.000 2.667 5 H HA 0.412 4.966 4.556 -0.004 0.000 0.353 5 H C 0.136 175.456 175.328 -0.013 0.000 1.072 5 H CA -0.486 55.556 56.048 -0.009 0.000 1.214 5 H CB 1.406 31.209 29.762 0.068 0.000 1.600 5 H HN 0.692 nan 8.280 nan 0.000 0.527 6 Q N 2.250 121.736 119.800 -0.522 0.000 2.435 6 Q HA -0.237 4.101 4.340 -0.004 0.000 0.286 6 Q C -0.529 175.354 176.000 -0.194 0.000 1.229 6 Q CA 0.520 56.087 55.803 -0.394 0.000 0.884 6 Q CB -1.102 27.328 28.738 -0.513 0.000 1.245 6 Q HN 0.444 nan 8.270 nan 0.000 0.488 7 L N 0.955 122.075 121.223 -0.172 0.000 2.455 7 L HA 0.182 4.519 4.340 -0.004 0.000 0.272 7 L C -0.174 176.623 176.870 -0.121 0.000 1.174 7 L CA 1.115 55.853 54.840 -0.169 0.000 0.869 7 L CB 0.537 42.462 42.059 -0.225 0.000 1.130 7 L HN 0.029 nan 8.230 nan 0.000 0.474 8 K N 5.081 125.445 120.400 -0.060 0.000 2.498 8 K HA 0.508 4.826 4.320 -0.004 0.000 0.254 8 K C -1.392 175.191 176.600 -0.027 0.000 0.933 8 K CA -0.972 55.276 56.287 -0.065 0.000 0.806 8 K CB 2.412 34.879 32.500 -0.055 0.000 1.301 8 K HN 0.550 nan 8.250 nan 0.000 0.432 9 K N 1.291 121.635 120.400 -0.095 0.000 2.501 9 K HA 0.453 4.771 4.320 -0.004 0.000 0.252 9 K C -1.503 174.957 176.600 -0.232 0.000 0.934 9 K CA -0.465 55.734 56.287 -0.147 0.000 0.797 9 K CB 1.959 34.353 32.500 -0.177 0.000 1.270 9 K HN 0.581 nan 8.250 nan 0.000 0.431 10 S N 2.391 117.929 115.700 -0.269 0.000 2.548 10 S HA 0.547 5.014 4.470 -0.004 0.000 0.286 10 S C -1.363 173.061 174.600 -0.294 0.000 1.098 10 S CA -0.605 57.462 58.200 -0.221 0.000 0.930 10 S CB 0.733 63.878 63.200 -0.093 0.000 1.070 10 S HN 0.444 nan 8.310 nan 0.000 0.480 11 F N 2.818 122.766 119.950 -0.004 0.000 2.319 11 F HA 0.556 5.081 4.527 -0.004 0.000 0.356 11 F C 1.230 177.026 175.800 -0.006 0.000 1.100 11 F CA 0.232 58.230 58.000 -0.004 0.000 1.220 11 F CB 0.261 39.259 39.000 -0.004 0.000 1.506 11 F HN 0.975 nan 8.300 nan 0.000 0.512 12 G N 1.665 110.544 108.800 0.131 0.000 2.552 12 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.267 12 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.267 12 G C 1.249 176.178 174.900 0.049 0.000 1.174 12 G CA 0.328 45.475 45.100 0.078 0.000 0.955 12 G HN 0.742 nan 8.290 nan 0.000 0.546 13 S N -0.233 115.495 115.700 0.047 0.000 2.501 13 S HA 0.443 4.911 4.470 -0.004 0.000 0.220 13 S C 1.076 175.695 174.600 0.032 0.000 0.997 13 S CA 1.298 59.515 58.200 0.030 0.000 0.919 13 S CB 0.263 63.477 63.200 0.025 0.000 0.778 13 S HN 1.356 nan 8.310 nan 0.000 0.523 14 L N 3.011 124.269 121.223 0.058 0.000 2.283 14 L HA 0.437 4.775 4.340 -0.004 0.000 0.287 14 L C -0.065 176.828 176.870 0.039 0.000 1.073 14 L CA -0.146 54.730 54.840 0.060 0.000 0.822 14 L CB 0.537 42.656 42.059 0.099 0.000 1.186 14 L HN 0.252 nan 8.230 nan 0.000 0.436 15 E N 3.533 123.728 120.200 -0.009 0.000 2.044 15 E HA 0.094 4.442 4.350 -0.004 0.000 0.282 15 E C 0.619 177.174 176.600 -0.075 0.000 1.031 15 E CA -0.195 56.168 56.400 -0.061 0.000 0.824 15 E CB 1.200 30.854 29.700 -0.076 0.000 1.076 15 E HN 0.654 nan 8.360 nan 0.000 0.395 16 V N 5.763 125.635 119.914 -0.070 0.000 2.649 16 V HA 0.132 4.250 4.120 -0.004 0.000 0.248 16 V C 0.308 176.323 176.094 -0.131 0.000 1.054 16 V CA 0.772 63.042 62.300 -0.049 0.000 1.073 16 V CB 0.075 31.939 31.823 0.069 0.000 0.699 16 V HN 0.538 nan 8.190 nan 0.000 0.463 17 L N 1.420 122.544 121.223 -0.166 0.000 2.298 17 L HA 0.488 4.826 4.340 -0.004 0.000 0.284 17 L C 0.265 176.974 176.870 -0.269 0.000 1.013 17 L CA -0.271 54.444 54.840 -0.209 0.000 0.824 17 L CB 1.613 43.591 42.059 -0.135 0.000 1.221 17 L HN 0.088 nan 8.230 nan 0.000 0.418 18 K N 2.425 122.553 120.400 -0.452 0.000 2.570 18 K HA 0.360 4.677 4.320 -0.004 0.000 0.210 18 K C 0.350 176.771 176.600 -0.299 0.000 1.048 18 K CA -0.138 55.853 56.287 -0.494 0.000 1.167 18 K CB 0.829 32.747 32.500 -0.970 0.000 0.892 18 K HN 0.845 nan 8.250 nan 0.000 0.480 19 G N 1.916 110.597 108.800 -0.197 0.000 2.499 19 G HA2 -0.070 3.887 3.960 -0.004 0.000 0.474 19 G HA3 -0.070 3.887 3.960 -0.004 0.000 0.474 19 G C -0.824 174.029 174.900 -0.078 0.000 1.044 19 G CA -0.982 44.064 45.100 -0.089 0.000 1.316 19 G HN 0.052 nan 8.290 nan 0.000 0.617 20 I N 1.503 121.990 120.570 -0.138 0.000 2.359 20 I HA 0.464 4.632 4.170 -0.004 0.000 0.294 20 I C -0.166 175.878 176.117 -0.121 0.000 0.987 20 I CA -1.095 60.106 61.300 -0.164 0.000 1.225 20 I CB 1.536 39.368 38.000 -0.280 0.000 1.366 20 I HN 0.301 nan 8.210 nan 0.000 0.466 21 N N 5.144 123.796 118.700 -0.081 0.000 2.399 21 N HA 0.585 5.323 4.740 -0.004 0.000 0.284 21 N C -1.277 174.223 175.510 -0.017 0.000 1.025 21 N CA -0.222 52.828 53.050 0.001 0.000 0.885 21 N CB 3.217 41.769 38.487 0.109 0.000 1.339 21 N HN 0.383 nan 8.380 nan 0.000 0.487 22 V N 2.795 122.631 119.914 -0.129 0.000 3.023 22 V HA 0.368 4.485 4.120 -0.004 0.000 0.294 22 V C -1.922 173.929 176.094 -0.405 0.000 1.324 22 V CA -0.551 61.691 62.300 -0.096 0.000 0.979 22 V CB 2.135 33.935 31.823 -0.037 0.000 1.093 22 V HN 0.780 nan 8.190 nan 0.000 0.434 23 H N 5.475 124.573 119.070 0.046 0.000 2.744 23 H HA 0.701 5.254 4.556 -0.004 0.000 0.339 23 H C -0.691 174.660 175.328 0.038 0.000 1.004 23 H CA -0.403 55.669 56.048 0.040 0.000 1.257 23 H CB 1.763 31.540 29.762 0.026 0.000 1.552 23 H HN 0.585 nan 8.280 nan 0.000 0.522 24 I N 3.830 124.459 120.570 0.098 0.000 2.389 24 I HA 0.349 4.517 4.170 -0.004 0.000 0.288 24 I C 0.335 176.491 176.117 0.065 0.000 0.999 24 I CA -0.946 60.400 61.300 0.076 0.000 1.129 24 I CB 1.373 39.409 38.000 0.059 0.000 1.288 24 I HN 0.563 nan 8.210 nan 0.000 0.444 25 R N 4.349 124.884 120.500 0.059 0.000 2.649 25 R HA 0.310 4.648 4.340 -0.004 0.000 0.270 25 R C -0.067 176.256 176.300 0.039 0.000 1.105 25 R CA -0.640 55.488 56.100 0.046 0.000 1.193 25 R CB 0.859 31.181 30.300 0.037 0.000 1.120 25 R HN 0.557 nan 8.270 nan 0.000 0.561 26 E N -0.541 119.679 120.200 0.033 0.000 2.360 26 E HA 0.166 4.514 4.350 -0.004 0.000 0.269 26 E C 0.397 177.015 176.600 0.030 0.000 1.022 26 E CA 0.833 57.251 56.400 0.030 0.000 0.887 26 E CB 0.496 30.211 29.700 0.026 0.000 0.990 26 E HN 0.810 nan 8.360 nan 0.000 0.426 27 G N 3.571 112.391 108.800 0.033 0.000 2.225 27 G HA2 -0.348 3.609 3.960 -0.004 0.000 0.254 27 G HA3 -0.348 3.609 3.960 -0.004 0.000 0.254 27 G C 0.224 175.144 174.900 0.033 0.000 0.988 27 G CA 0.469 45.588 45.100 0.032 0.000 0.625 27 G HN 0.636 nan 8.290 nan 0.000 0.527 28 E N 0.256 120.477 120.200 0.036 0.000 2.354 28 E HA 0.469 4.816 4.350 -0.004 0.000 0.269 28 E C -0.150 176.479 176.600 0.048 0.000 1.036 28 E CA -0.434 55.988 56.400 0.037 0.000 0.876 28 E CB 0.920 30.644 29.700 0.040 0.000 1.009 28 E HN 0.171 nan 8.360 nan 0.000 0.416 29 V N 5.697 125.634 119.914 0.039 0.000 2.313 29 V HA 0.212 4.330 4.120 -0.004 0.000 0.278 29 V C -0.434 175.695 176.094 0.058 0.000 1.017 29 V CA -0.725 61.607 62.300 0.053 0.000 0.823 29 V CB 1.271 33.105 31.823 0.018 0.000 1.010 29 V HN 0.475 nan 8.190 nan 0.000 0.443 30 V N 5.880 125.846 119.914 0.086 0.000 2.427 30 V HA 0.478 4.596 4.120 -0.004 0.000 0.286 30 V C -0.033 176.132 176.094 0.118 0.000 1.034 30 V CA -0.533 61.819 62.300 0.088 0.000 0.893 30 V CB 2.029 33.908 31.823 0.092 0.000 0.982 30 V HN 0.563 nan 8.190 nan 0.000 0.452 31 V N 5.618 125.596 119.914 0.107 0.000 2.417 31 V HA 0.434 4.551 4.120 -0.004 0.000 0.291 31 V C -0.195 175.958 176.094 0.099 0.000 1.024 31 V CA -0.570 61.813 62.300 0.139 0.000 0.861 31 V CB 1.944 33.876 31.823 0.182 0.000 0.985 31 V HN 0.605 nan 8.190 nan 0.000 0.436 32 V N 6.908 126.882 119.914 0.099 0.000 2.347 32 V HA 0.545 4.662 4.120 -0.004 0.000 0.280 32 V C -0.015 176.081 176.094 0.003 0.000 1.021 32 V CA -0.334 61.990 62.300 0.040 0.000 0.847 32 V CB 1.258 33.126 31.823 0.075 0.000 0.990 32 V HN 0.792 nan 8.190 nan 0.000 0.444 33 I N 1.946 122.480 120.570 -0.061 0.000 2.957 33 I HA 1.117 5.285 4.170 -0.004 0.000 0.310 33 I C 0.094 175.941 176.117 -0.449 0.000 1.063 33 I CA -0.706 60.513 61.300 -0.134 0.000 1.033 33 I CB 2.567 40.609 38.000 0.070 0.000 1.230 33 I HN 0.755 nan 8.210 nan 0.000 0.447 34 G N 2.499 110.901 108.800 -0.662 0.000 2.347 34 G HA2 0.330 4.287 3.960 -0.004 0.000 0.303 34 G HA3 0.330 4.287 3.960 -0.004 0.000 0.303 34 G C -3.463 171.257 174.900 -0.299 0.000 1.481 34 G CA -0.859 43.678 45.100 -0.939 0.000 0.914 34 G HN 0.522 nan 8.290 nan 0.000 0.638 35 P HA 0.342 nan 4.420 nan 0.000 0.271 35 P C 0.487 177.869 177.300 0.138 0.000 1.233 35 P CA -0.100 63.130 63.100 0.217 0.000 0.789 35 P CB 0.814 32.614 31.700 0.168 0.000 0.951 36 S N 0.781 116.589 115.700 0.180 0.000 2.568 36 S HA 0.344 4.812 4.470 -0.004 0.000 0.282 36 S C 1.270 175.911 174.600 0.069 0.000 1.338 36 S CA 0.785 59.059 58.200 0.124 0.000 1.045 36 S CB -1.186 62.076 63.200 0.103 0.000 0.873 36 S HN 0.899 nan 8.310 nan 0.000 0.516 37 G N 2.923 111.755 108.800 0.054 0.000 2.160 37 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.251 37 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.251 37 G C 0.663 175.567 174.900 0.006 0.000 1.008 37 G CA 0.541 45.662 45.100 0.035 0.000 0.724 37 G HN 0.790 nan 8.290 nan 0.000 0.514 38 S N -0.780 114.907 115.700 -0.022 0.000 2.528 38 S HA 0.401 4.868 4.470 -0.004 0.000 0.219 38 S C 2.046 176.597 174.600 -0.081 0.000 0.985 38 S CA 1.251 59.400 58.200 -0.086 0.000 0.914 38 S CB 0.205 63.297 63.200 -0.180 0.000 0.776 38 S HN 2.181 nan 8.310 nan 0.000 0.526 39 G N 1.695 110.484 108.800 -0.019 0.000 2.144 39 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.218 39 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.218 39 G C 0.741 175.672 174.900 0.051 0.000 0.988 39 G CA 0.333 45.441 45.100 0.012 0.000 0.659 39 G HN 0.431 nan 8.290 nan 0.000 0.522 40 K N 0.529 120.953 120.400 0.041 0.000 2.002 40 K HA -0.032 4.285 4.320 -0.004 0.000 0.209 40 K C 2.615 179.316 176.600 0.167 0.000 1.048 40 K CA 1.704 58.049 56.287 0.097 0.000 0.930 40 K CB -0.300 32.234 32.500 0.056 0.000 0.714 40 K HN 0.300 nan 8.250 nan 0.000 0.438 41 S N 0.512 116.294 115.700 0.137 0.000 2.382 41 S HA -0.116 4.352 4.470 -0.004 0.000 0.228 41 S C 2.043 176.730 174.600 0.145 0.000 1.027 41 S CA 1.585 59.870 58.200 0.143 0.000 0.991 41 S CB -0.283 63.001 63.200 0.139 0.000 0.823 41 S HN 0.338 nan 8.310 nan 0.000 0.469 42 T N 1.770 116.420 114.554 0.160 0.000 2.777 42 T HA -0.026 4.322 4.350 -0.004 0.000 0.266 42 T C 1.422 176.201 174.700 0.132 0.000 1.040 42 T CA 1.031 63.231 62.100 0.165 0.000 1.141 42 T CB -0.390 68.591 68.868 0.188 0.000 0.868 42 T HN 0.432 nan 8.240 nan 0.000 0.444 43 F N 1.975 121.920 119.950 -0.008 0.000 2.095 43 F HA -0.066 4.458 4.527 -0.004 0.000 0.298 43 F C 1.937 177.717 175.800 -0.033 0.000 1.104 43 F CA 1.090 59.060 58.000 -0.049 0.000 1.232 43 F CB -0.715 38.244 39.000 -0.068 0.000 0.987 43 F HN 0.052 nan 8.300 nan 0.000 0.475 44 L N 0.041 121.129 121.223 -0.225 0.000 2.042 44 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 44 L C 2.611 179.341 176.870 -0.233 0.000 1.076 44 L CA 1.782 56.432 54.840 -0.317 0.000 0.749 44 L CB -0.593 41.412 42.059 -0.091 0.000 0.893 44 L HN 0.139 nan 8.230 nan 0.000 0.432 45 R N -1.578 118.875 120.500 -0.080 0.000 2.235 45 R HA -0.085 4.253 4.340 -0.004 0.000 0.213 45 R C 2.231 178.512 176.300 -0.031 0.000 1.059 45 R CA 0.812 56.905 56.100 -0.012 0.000 0.997 45 R CB -0.357 29.994 30.300 0.086 0.000 0.884 45 R HN 0.395 nan 8.270 nan 0.000 0.462 46 C N 0.307 119.553 119.300 -0.090 0.000 2.464 46 C HA 0.071 4.529 4.460 -0.004 0.000 0.278 46 C C 2.210 177.129 174.990 -0.119 0.000 1.375 46 C CA 0.348 59.334 59.018 -0.053 0.000 1.761 46 C CB -0.555 27.118 27.740 -0.110 0.000 1.944 46 C HN 0.447 nan 8.230 nan 0.000 0.509 47 L N 0.549 121.618 121.223 -0.256 0.000 2.313 47 L HA -0.037 4.301 4.340 -0.004 0.000 0.214 47 L C 2.118 178.912 176.870 -0.128 0.000 1.119 47 L CA 1.163 55.861 54.840 -0.236 0.000 0.809 47 L CB -0.701 41.145 42.059 -0.355 0.000 0.933 47 L HN 0.506 nan 8.230 nan 0.000 0.449 48 N N -0.028 118.612 118.700 -0.100 0.000 2.373 48 N HA 0.066 4.803 4.740 -0.004 0.000 0.181 48 N C 1.015 176.518 175.510 -0.012 0.000 1.082 48 N CA -0.028 52.986 53.050 -0.060 0.000 0.885 48 N CB 0.685 39.137 38.487 -0.060 0.000 0.977 48 N HN 0.151 nan 8.380 nan 0.000 0.462 49 L N -0.639 120.594 121.223 0.017 0.000 4.892 49 L HA -0.267 4.070 4.340 -0.004 0.000 0.403 49 L C 0.952 177.848 176.870 0.043 0.000 0.913 49 L CA 0.085 54.951 54.840 0.042 0.000 1.653 49 L CB -1.312 40.762 42.059 0.024 0.000 1.780 49 L HN 0.223 nan 8.230 nan 0.000 0.597 50 L N -0.322 120.928 121.223 0.045 0.000 2.201 50 L HA -0.015 4.322 4.340 -0.004 0.000 0.212 50 L C 1.094 178.009 176.870 0.075 0.000 1.105 50 L CA 1.219 56.096 54.840 0.062 0.000 0.775 50 L CB -0.064 42.048 42.059 0.089 0.000 0.913 50 L HN 0.195 nan 8.230 nan 0.000 0.440 51 E N -0.056 120.195 120.200 0.085 0.000 2.234 51 E HA 0.215 4.563 4.350 -0.004 0.000 0.266 51 E C -1.151 175.519 176.600 0.115 0.000 0.877 51 E CA -0.374 56.089 56.400 0.106 0.000 0.758 51 E CB 2.222 31.995 29.700 0.121 0.000 1.170 51 E HN -0.053 nan 8.360 nan 0.000 0.415 52 D N 1.853 122.293 120.400 0.068 0.000 2.348 52 D HA 0.371 5.009 4.640 -0.004 0.000 0.249 52 D C -0.576 175.765 176.300 0.068 0.000 1.110 52 D CA -0.225 53.781 54.000 0.009 0.000 0.967 52 D CB 0.692 41.439 40.800 -0.088 0.000 1.139 52 D HN 0.256 nan 8.370 nan 0.000 0.466 53 F N -0.953 118.955 119.950 -0.070 0.000 2.588 53 F HA 0.421 4.945 4.527 -0.004 0.000 0.314 53 F C 0.772 176.523 175.800 -0.081 0.000 1.069 53 F CA -0.875 57.069 58.000 -0.094 0.000 0.931 53 F CB 0.955 39.912 39.000 -0.071 0.000 1.260 53 F HN 0.037 nan 8.300 nan 0.000 0.465 54 D N 0.383 120.825 120.400 0.070 0.000 2.120 54 D HA -0.035 4.603 4.640 -0.004 0.000 0.202 54 D C 0.253 176.580 176.300 0.045 0.000 0.972 54 D CA 1.526 55.522 54.000 -0.007 0.000 0.837 54 D CB 0.170 40.954 40.800 -0.026 0.000 0.989 54 D HN 0.849 nan 8.370 nan 0.000 0.469 55 E N -1.210 119.090 120.200 0.166 0.000 2.458 55 E HA 0.500 4.848 4.350 -0.004 0.000 0.278 55 E C 0.043 176.785 176.600 0.237 0.000 1.004 55 E CA -0.962 55.535 56.400 0.162 0.000 0.823 55 E CB 2.416 32.151 29.700 0.058 0.000 1.396 55 E HN 0.071 nan 8.360 nan 0.000 0.463 56 G N 0.300 109.196 108.800 0.161 0.000 2.549 56 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.404 56 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.404 56 G C -1.214 173.817 174.900 0.218 0.000 1.292 56 G CA -0.152 45.000 45.100 0.088 0.000 0.935 56 G HN 0.795 nan 8.290 nan 0.000 0.512 57 E N -1.020 119.254 120.200 0.123 0.000 2.308 57 E HA 0.662 5.009 4.350 -0.004 0.000 0.275 57 E C -1.007 175.611 176.600 0.030 0.000 0.890 57 E CA -0.918 55.586 56.400 0.173 0.000 0.754 57 E CB 1.619 31.430 29.700 0.185 0.000 1.207 57 E HN 0.593 nan 8.360 nan 0.000 0.426 58 I N 5.359 125.968 120.570 0.065 0.000 2.466 58 I HA 0.405 4.572 4.170 -0.004 0.000 0.289 58 I C -0.693 175.451 176.117 0.045 0.000 1.026 58 I CA -0.727 60.554 61.300 -0.031 0.000 1.078 58 I CB 1.669 39.571 38.000 -0.164 0.000 1.249 58 I HN 0.452 nan 8.210 nan 0.000 0.429 59 I N 6.828 127.408 120.570 0.015 0.000 2.418 59 I HA 0.412 4.580 4.170 -0.004 0.000 0.287 59 I C -0.705 175.416 176.117 0.007 0.000 1.008 59 I CA -0.650 60.666 61.300 0.028 0.000 1.104 59 I CB 1.947 39.970 38.000 0.039 0.000 1.264 59 I HN 0.295 nan 8.210 nan 0.000 0.438 60 I N 5.316 125.890 120.570 0.007 0.000 2.390 60 I HA 0.185 4.352 4.170 -0.004 0.000 0.283 60 I C 0.008 176.127 176.117 0.003 0.000 1.016 60 I CA -0.129 61.168 61.300 -0.005 0.000 1.151 60 I CB 0.654 38.644 38.000 -0.017 0.000 1.293 60 I HN 0.689 nan 8.210 nan 0.000 0.458 61 D N 5.586 125.990 120.400 0.007 0.000 2.737 61 D HA -0.171 4.467 4.640 -0.004 0.000 0.238 61 D C 1.314 177.623 176.300 0.014 0.000 1.157 61 D CA 1.524 55.531 54.000 0.011 0.000 0.694 61 D CB -0.581 40.222 40.800 0.007 0.000 1.021 61 D HN 1.101 nan 8.370 nan 0.000 0.420 62 G N -0.451 108.360 108.800 0.019 0.000 2.304 62 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.252 62 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.252 62 G C 0.609 175.522 174.900 0.021 0.000 1.014 62 G CA 0.215 45.327 45.100 0.020 0.000 0.619 62 G HN 0.638 nan 8.290 nan 0.000 0.525 63 I N 2.143 122.725 120.570 0.019 0.000 2.322 63 I HA 0.159 4.326 4.170 -0.004 0.000 0.292 63 I C 0.421 176.557 176.117 0.033 0.000 1.060 63 I CA -0.616 60.697 61.300 0.022 0.000 1.309 63 I CB 0.846 38.856 38.000 0.016 0.000 1.415 63 I HN 0.159 nan 8.210 nan 0.000 0.492 64 N N 7.502 126.226 118.700 0.039 0.000 2.405 64 N HA 0.088 4.826 4.740 -0.004 0.000 0.260 64 N C 0.951 176.502 175.510 0.068 0.000 1.152 64 N CA -0.014 53.072 53.050 0.060 0.000 0.948 64 N CB 1.058 39.580 38.487 0.057 0.000 1.111 64 N HN 0.621 nan 8.380 nan 0.000 0.485 65 L N 3.012 124.297 121.223 0.103 0.000 2.263 65 L HA -0.170 4.168 4.340 -0.004 0.000 0.216 65 L C 1.582 178.491 176.870 0.065 0.000 1.111 65 L CA 1.247 56.154 54.840 0.111 0.000 0.773 65 L CB -0.173 42.015 42.059 0.215 0.000 0.906 65 L HN 0.495 nan 8.230 nan 0.000 0.439 66 K N -0.251 120.188 120.400 0.065 0.000 2.373 66 K HA 0.263 4.581 4.320 -0.004 0.000 0.202 66 K C 0.546 177.144 176.600 -0.004 0.000 1.025 66 K CA -0.250 56.029 56.287 -0.015 0.000 1.115 66 K CB 0.636 33.109 32.500 -0.044 0.000 0.858 66 K HN 0.125 nan 8.250 nan 0.000 0.525 67 A N 1.940 124.769 122.820 0.016 0.000 2.488 67 A HA 0.103 4.420 4.320 -0.004 0.000 0.249 67 A C 0.374 177.958 177.584 0.000 0.000 1.083 67 A CA -0.303 51.741 52.037 0.012 0.000 0.768 67 A CB 0.326 19.337 19.000 0.019 0.000 1.017 67 A HN 0.143 nan 8.150 nan 0.000 0.496 68 K N 1.612 122.011 120.400 -0.003 0.000 2.599 68 K HA -0.219 4.099 4.320 -0.004 0.000 0.218 68 K C 0.390 176.986 176.600 -0.007 0.000 0.668 68 K CA 2.304 58.587 56.287 -0.007 0.000 0.847 68 K CB -0.322 32.176 32.500 -0.003 0.000 0.266 68 K HN 0.715 nan 8.250 nan 0.000 1.059 69 D N 0.637 121.034 120.400 -0.004 0.000 2.538 69 D HA 0.028 4.665 4.640 -0.004 0.000 0.234 69 D C -0.191 176.109 176.300 -0.000 0.000 1.191 69 D CA 0.165 54.163 54.000 -0.004 0.000 0.828 69 D CB -0.197 40.602 40.800 -0.003 0.000 0.981 69 D HN 0.292 nan 8.370 nan 0.000 0.490 70 T N 0.656 115.211 114.554 0.002 0.000 2.855 70 T HA -0.111 4.237 4.350 -0.004 0.000 0.322 70 T C 0.680 175.383 174.700 0.004 0.000 1.088 70 T CA -0.242 61.861 62.100 0.005 0.000 1.104 70 T CB 0.485 69.359 68.868 0.010 0.000 0.996 70 T HN -0.003 nan 8.240 nan 0.000 0.549 71 N N 3.935 122.638 118.700 0.005 0.000 2.543 71 N HA 0.019 4.757 4.740 -0.004 0.000 0.289 71 N C 1.138 176.650 175.510 0.003 0.000 1.223 71 N CA 0.157 53.209 53.050 0.003 0.000 1.080 71 N CB -0.500 37.990 38.487 0.005 0.000 1.450 71 N HN 0.576 nan 8.380 nan 0.000 0.501 72 L N 1.442 122.665 121.223 0.001 0.000 2.341 72 L HA 0.003 4.340 4.340 -0.004 0.000 0.214 72 L C 1.719 178.586 176.870 -0.005 0.000 1.115 72 L CA 0.337 55.177 54.840 0.000 0.000 0.820 72 L CB -0.132 41.926 42.059 -0.001 0.000 0.944 72 L HN 0.376 nan 8.230 nan 0.000 0.452 73 N N 0.504 119.200 118.700 -0.007 0.000 2.331 73 N HA -0.173 4.565 4.740 -0.004 0.000 0.180 73 N C 1.727 177.228 175.510 -0.016 0.000 1.019 73 N CA 0.920 53.963 53.050 -0.012 0.000 0.881 73 N CB 0.072 38.552 38.487 -0.011 0.000 0.972 73 N HN 0.376 nan 8.380 nan 0.000 0.435 74 K N 1.500 121.894 120.400 -0.011 0.000 2.155 74 K HA -0.055 4.262 4.320 -0.004 0.000 0.203 74 K C 2.067 178.657 176.600 -0.016 0.000 1.052 74 K CA 0.635 56.915 56.287 -0.011 0.000 0.948 74 K CB 0.178 32.676 32.500 -0.003 0.000 0.728 74 K HN 0.067 nan 8.250 nan 0.000 0.448 75 V N -0.994 118.912 119.914 -0.014 0.000 2.358 75 V HA -0.183 3.934 4.120 -0.004 0.000 0.246 75 V C 1.999 178.075 176.094 -0.030 0.000 1.047 75 V CA 1.268 63.557 62.300 -0.019 0.000 1.035 75 V CB -0.706 31.110 31.823 -0.011 0.000 0.658 75 V HN 0.226 nan 8.190 nan 0.000 0.452 76 R N 0.444 120.927 120.500 -0.028 0.000 2.127 76 R HA -0.155 4.183 4.340 -0.004 0.000 0.238 76 R C 2.340 178.609 176.300 -0.052 0.000 1.134 76 R CA 2.111 58.189 56.100 -0.036 0.000 0.975 76 R CB -0.324 29.959 30.300 -0.028 0.000 0.865 76 R HN 0.703 nan 8.270 nan 0.000 0.447 77 E N 0.109 120.279 120.200 -0.051 0.000 2.170 77 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 77 E C 1.436 178.001 176.600 -0.058 0.000 0.981 77 E CA 0.579 56.939 56.400 -0.066 0.000 0.830 77 E CB 0.248 29.912 29.700 -0.061 0.000 0.775 77 E HN 0.410 nan 8.360 nan 0.000 0.470 78 E N 0.404 120.579 120.200 -0.042 0.000 2.442 78 E HA 0.032 4.380 4.350 -0.004 0.000 0.195 78 E C -0.205 176.367 176.600 -0.046 0.000 1.030 78 E CA 0.160 56.540 56.400 -0.034 0.000 0.869 78 E CB 0.905 30.594 29.700 -0.019 0.000 0.857 78 E HN -0.033 nan 8.360 nan 0.000 0.505 79 V N 1.051 120.927 119.914 -0.063 0.000 2.448 79 V HA 0.500 4.618 4.120 -0.004 0.000 0.295 79 V C 0.274 176.296 176.094 -0.119 0.000 1.025 79 V CA -0.855 61.392 62.300 -0.087 0.000 0.859 79 V CB 1.637 33.408 31.823 -0.086 0.000 0.988 79 V HN 0.107 nan 8.190 nan 0.000 0.431 80 G N 3.712 112.417 108.800 -0.159 0.000 2.432 80 G HA2 0.770 4.727 3.960 -0.004 0.000 0.331 80 G HA3 0.770 4.727 3.960 -0.004 0.000 0.331 80 G C -1.085 173.616 174.900 -0.333 0.000 1.170 80 G CA -0.660 44.313 45.100 -0.213 0.000 0.943 80 G HN 0.609 nan 8.290 nan 0.000 0.483 81 M N 1.672 121.034 119.600 -0.397 0.000 2.386 81 M HA 0.563 5.040 4.480 -0.004 0.000 0.293 81 M C -1.639 174.230 176.300 -0.718 0.000 1.120 81 M CA -0.698 54.242 55.300 -0.599 0.000 0.909 81 M CB 2.448 34.674 32.600 -0.623 0.000 1.661 81 M HN 0.271 nan 8.290 nan 0.000 0.452 82 V N 4.917 124.375 119.914 -0.759 0.000 2.448 82 V HA 0.528 4.645 4.120 -0.004 0.000 0.295 82 V C -0.789 175.027 176.094 -0.464 0.000 1.025 82 V CA -0.461 61.530 62.300 -0.515 0.000 0.859 82 V CB 1.508 33.141 31.823 -0.318 0.000 0.988 82 V HN 0.718 nan 8.190 nan 0.000 0.431 83 F N 1.485 121.416 119.950 -0.031 0.000 2.410 83 F HA 0.372 4.897 4.527 -0.003 0.000 0.324 83 F C 1.583 177.389 175.800 0.009 0.000 1.093 83 F CA -0.403 57.600 58.000 0.004 0.000 1.028 83 F CB 0.860 39.872 39.000 0.020 0.000 1.309 83 F HN 0.467 nan 8.300 nan 0.000 0.499 84 Q N -0.175 119.767 119.800 0.238 0.000 2.172 84 Q HA 0.048 4.386 4.340 -0.004 0.000 0.200 84 Q C -0.103 175.907 176.000 0.017 0.000 0.964 84 Q CA 1.399 57.263 55.803 0.102 0.000 0.855 84 Q CB 0.371 29.161 28.738 0.087 0.000 0.918 84 Q HN 0.584 nan 8.270 nan 0.000 0.444 85 R N -2.560 117.941 120.500 0.001 0.000 2.766 85 R HA 0.257 4.594 4.340 -0.004 0.000 0.270 85 R C -0.858 175.374 176.300 -0.113 0.000 1.035 85 R CA -0.632 55.322 56.100 -0.244 0.000 0.911 85 R CB 0.841 30.743 30.300 -0.663 0.000 1.243 85 R HN 0.072 nan 8.270 nan 0.000 0.460 86 F N -0.226 119.712 119.950 -0.019 0.000 3.074 86 F HA -0.253 4.272 4.527 -0.003 0.000 0.287 86 F C 0.453 176.210 175.800 -0.070 0.000 0.932 86 F CA 0.433 58.390 58.000 -0.071 0.000 0.995 86 F CB -2.121 36.798 39.000 -0.134 0.000 0.966 86 F HN 0.656 nan 8.300 nan 0.000 0.721 87 N N -0.089 118.675 118.700 0.105 0.000 2.415 87 N HA 0.247 4.984 4.740 -0.004 0.000 0.176 87 N C 0.314 175.817 175.510 -0.012 0.000 1.042 87 N CA 0.525 53.635 53.050 0.101 0.000 0.902 87 N CB 0.317 38.862 38.487 0.097 0.000 0.986 87 N HN 0.329 nan 8.380 nan 0.000 0.447 88 L N -0.216 120.995 121.223 -0.021 0.000 2.333 88 L HA 0.451 4.788 4.340 -0.004 0.000 0.269 88 L C -0.882 175.959 176.870 -0.047 0.000 1.010 88 L CA -0.989 53.830 54.840 -0.035 0.000 0.818 88 L CB 1.296 43.382 42.059 0.045 0.000 1.306 88 L HN -0.118 nan 8.230 nan 0.000 0.430 89 F N 3.063 123.066 119.950 0.087 0.000 2.434 89 F HA 0.206 4.731 4.527 -0.004 0.000 0.358 89 F C -1.104 174.769 175.800 0.122 0.000 1.136 89 F CA -1.620 56.452 58.000 0.120 0.000 1.157 89 F CB 0.445 39.421 39.000 -0.040 0.000 1.167 89 F HN 0.328 nan 8.300 nan 0.000 0.539 90 P HA -0.236 nan 4.420 nan 0.000 0.221 90 P C 0.987 178.505 177.300 0.363 0.000 1.145 90 P CA 1.693 64.984 63.100 0.317 0.000 0.795 90 P CB -0.167 31.687 31.700 0.257 0.000 0.775 91 H N -0.909 118.303 119.070 0.236 0.000 2.539 91 H HA 0.281 4.835 4.556 -0.003 0.000 0.267 91 H C 0.972 176.497 175.328 0.328 0.000 0.982 91 H CA -0.231 55.939 56.048 0.203 0.000 1.146 91 H CB -0.919 28.913 29.762 0.117 0.000 1.382 91 H HN 0.248 nan 8.280 nan 0.000 0.577 92 M N -0.059 119.569 119.600 0.047 0.000 2.591 92 M HA 0.471 4.948 4.480 -0.004 0.000 0.306 92 M C -0.216 176.058 176.300 -0.044 0.000 1.190 92 M CA -1.065 54.256 55.300 0.035 0.000 0.889 92 M CB 2.384 34.875 32.600 -0.182 0.000 1.728 92 M HN -0.045 nan 8.290 nan 0.000 0.458 93 T N -0.551 113.822 114.554 -0.301 0.000 2.791 93 T HA 0.140 4.488 4.350 -0.004 0.000 0.323 93 T C 1.151 175.742 174.700 -0.181 0.000 1.082 93 T CA -0.569 61.270 62.100 -0.435 0.000 1.084 93 T CB 0.565 69.211 68.868 -0.370 0.000 0.992 93 T HN 0.541 nan 8.240 nan 0.000 0.547 94 V N 1.740 121.556 119.914 -0.164 0.000 2.332 94 V HA -0.129 3.989 4.120 -0.004 0.000 0.248 94 V C 2.509 178.555 176.094 -0.080 0.000 1.055 94 V CA 1.960 64.208 62.300 -0.086 0.000 1.038 94 V CB -1.025 30.748 31.823 -0.084 0.000 0.651 94 V HN 0.826 nan 8.190 nan 0.000 0.450 95 L N 0.679 121.827 121.223 -0.126 0.000 2.017 95 L HA -0.128 4.209 4.340 -0.004 0.000 0.208 95 L C 2.175 179.014 176.870 -0.050 0.000 1.073 95 L CA 1.975 56.754 54.840 -0.103 0.000 0.745 95 L CB -1.015 40.943 42.059 -0.168 0.000 0.894 95 L HN 0.308 nan 8.230 nan 0.000 0.432 96 N N -0.051 118.617 118.700 -0.054 0.000 2.364 96 N HA -0.162 4.576 4.740 -0.004 0.000 0.183 96 N C 1.601 177.105 175.510 -0.009 0.000 1.022 96 N CA 0.882 53.912 53.050 -0.033 0.000 0.883 96 N CB -0.476 37.980 38.487 -0.051 0.000 0.965 96 N HN 0.480 nan 8.380 nan 0.000 0.438 97 N N 0.809 119.515 118.700 0.010 0.000 2.171 97 N HA 0.031 4.769 4.740 -0.004 0.000 0.184 97 N C 1.789 177.340 175.510 0.068 0.000 1.021 97 N CA 0.546 53.647 53.050 0.084 0.000 0.854 97 N CB 0.102 38.640 38.487 0.085 0.000 0.994 97 N HN 0.265 nan 8.380 nan 0.000 0.426 98 I N 0.666 121.253 120.570 0.029 0.000 2.286 98 I HA -0.189 3.978 4.170 -0.004 0.000 0.245 98 I C 2.212 178.343 176.117 0.024 0.000 1.104 98 I CA 1.221 62.535 61.300 0.023 0.000 1.397 98 I CB -0.359 37.648 38.000 0.013 0.000 1.072 98 I HN 0.193 nan 8.210 nan 0.000 0.417 99 T N -0.915 113.655 114.554 0.028 0.000 3.088 99 T HA 0.007 4.355 4.350 -0.004 0.000 0.259 99 T C 1.847 176.555 174.700 0.013 0.000 1.122 99 T CA 0.173 62.296 62.100 0.039 0.000 1.095 99 T CB -0.329 68.573 68.868 0.057 0.000 0.930 99 T HN 0.256 nan 8.240 nan 0.000 0.508 100 L N 0.945 122.175 121.223 0.012 0.000 1.956 100 L HA -0.127 4.210 4.340 -0.004 0.000 0.216 100 L C 3.037 179.897 176.870 -0.017 0.000 1.073 100 L CA 2.042 56.884 54.840 0.004 0.000 0.762 100 L CB -0.837 41.245 42.059 0.038 0.000 0.889 100 L HN 0.416 nan 8.230 nan 0.000 0.433 101 A N -0.217 122.590 122.820 -0.021 0.000 1.858 101 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 101 A C -0.104 177.379 177.584 -0.168 0.000 1.190 101 A CA 1.754 53.751 52.037 -0.067 0.000 0.617 101 A CB -1.911 17.054 19.000 -0.058 0.000 0.827 101 A HN 0.381 nan 8.150 nan 0.000 0.443 102 P HA -0.156 nan 4.420 nan 0.000 0.215 102 P C 1.702 178.756 177.300 -0.410 0.000 1.153 102 P CA 1.409 64.188 63.100 -0.536 0.000 0.853 102 P CB -0.177 31.179 31.700 -0.573 0.000 0.788 103 M N -1.170 118.349 119.600 -0.135 0.000 2.086 103 M HA -0.187 4.291 4.480 -0.004 0.000 0.261 103 M C 2.285 178.558 176.300 -0.044 0.000 1.067 103 M CA 1.846 57.138 55.300 -0.014 0.000 1.116 103 M CB -0.540 32.081 32.600 0.035 0.000 1.348 103 M HN -0.158 nan 8.290 nan 0.000 0.407 104 K N 0.184 120.546 120.400 -0.064 0.000 1.991 104 K HA -0.090 4.227 4.320 -0.004 0.000 0.207 104 K C 1.682 178.240 176.600 -0.070 0.000 1.045 104 K CA 1.282 57.540 56.287 -0.049 0.000 0.937 104 K CB 0.017 32.495 32.500 -0.036 0.000 0.720 104 K HN 0.093 nan 8.250 nan 0.000 0.438 105 V N 1.248 121.096 119.914 -0.110 0.000 2.323 105 V HA -0.126 3.992 4.120 -0.004 0.000 0.244 105 V C 2.176 178.181 176.094 -0.148 0.000 1.041 105 V CA 1.688 63.918 62.300 -0.117 0.000 1.025 105 V CB -0.429 31.317 31.823 -0.128 0.000 0.656 105 V HN 0.293 nan 8.190 nan 0.000 0.451 106 R N -0.434 119.904 120.500 -0.271 0.000 2.300 106 R HA 0.143 4.481 4.340 -0.004 0.000 0.199 106 R C 0.465 176.707 176.300 -0.097 0.000 0.920 106 R CA -0.044 55.883 56.100 -0.288 0.000 1.046 106 R CB 0.096 29.951 30.300 -0.743 0.000 0.984 106 R HN 0.430 nan 8.270 nan 0.000 0.493 107 K N -0.362 120.002 120.400 -0.060 0.000 3.117 107 K HA -0.151 4.167 4.320 -0.004 0.000 0.269 107 K C -1.037 175.694 176.600 0.219 0.000 1.098 107 K CA 0.403 56.729 56.287 0.065 0.000 0.785 107 K CB -1.091 31.450 32.500 0.069 0.000 1.242 107 K HN 0.128 nan 8.250 nan 0.000 0.491 108 W N 1.152 122.453 121.300 0.002 0.000 2.218 108 W HA 0.228 4.886 4.660 -0.004 0.000 0.326 108 W C -1.707 174.813 176.519 0.000 0.000 1.276 108 W CA -2.316 55.030 57.345 0.001 0.000 1.210 108 W CB -0.485 28.976 29.460 0.001 0.000 1.143 108 W HN -0.057 nan 8.180 nan 0.000 0.563 109 P HA 0.116 nan 4.420 nan 0.000 0.272 109 P C 1.172 178.540 177.300 0.113 0.000 1.240 109 P CA -0.203 62.962 63.100 0.109 0.000 0.791 109 P CB 0.768 32.499 31.700 0.051 0.000 0.978 110 R N 1.386 121.933 120.500 0.078 0.000 2.083 110 R HA -0.219 4.118 4.340 -0.004 0.000 0.237 110 R C 1.933 178.268 176.300 0.058 0.000 1.137 110 R CA 1.890 58.033 56.100 0.071 0.000 0.951 110 R CB -0.426 29.903 30.300 0.048 0.000 0.851 110 R HN 0.546 nan 8.270 nan 0.000 0.434 111 E N 0.525 120.745 120.200 0.034 0.000 2.065 111 E HA -0.303 4.045 4.350 -0.004 0.000 0.201 111 E C 1.962 178.561 176.600 -0.001 0.000 1.016 111 E CA 1.995 58.404 56.400 0.013 0.000 0.818 111 E CB -0.052 29.648 29.700 -0.001 0.000 0.749 111 E HN 0.261 nan 8.360 nan 0.000 0.453 112 K N -0.259 120.127 120.400 -0.023 0.000 2.097 112 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 112 K C 1.978 178.555 176.600 -0.039 0.000 1.050 112 K CA 1.081 57.309 56.287 -0.097 0.000 0.938 112 K CB -0.121 32.249 32.500 -0.217 0.000 0.718 112 K HN 0.166 nan 8.250 nan 0.000 0.442 113 A N 1.510 124.405 122.820 0.124 0.000 1.872 113 A HA -0.140 4.177 4.320 -0.004 0.000 0.214 113 A C 1.824 179.500 177.584 0.155 0.000 1.187 113 A CA 1.431 53.640 52.037 0.288 0.000 0.614 113 A CB -0.403 18.791 19.000 0.323 0.000 0.826 113 A HN 0.448 nan 8.150 nan 0.000 0.442 114 E N -0.015 120.236 120.200 0.085 0.000 2.077 114 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 114 E C 2.321 178.937 176.600 0.027 0.000 0.989 114 E CA 0.941 57.368 56.400 0.045 0.000 0.800 114 E CB -0.333 29.385 29.700 0.030 0.000 0.746 114 E HN 0.600 nan 8.360 nan 0.000 0.452 115 A N 2.083 124.912 122.820 0.014 0.000 1.908 115 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 115 A C 2.046 179.632 177.584 0.003 0.000 1.181 115 A CA 1.387 53.421 52.037 -0.005 0.000 0.627 115 A CB -0.274 18.709 19.000 -0.028 0.000 0.818 115 A HN 0.012 nan 8.150 nan 0.000 0.445 116 K N -0.402 120.010 120.400 0.021 0.000 2.057 116 K HA -0.060 4.257 4.320 -0.004 0.000 0.207 116 K C 2.315 178.957 176.600 0.069 0.000 1.049 116 K CA 1.208 57.527 56.287 0.054 0.000 0.931 116 K CB -0.515 32.067 32.500 0.137 0.000 0.714 116 K HN 0.461 nan 8.250 nan 0.000 0.440 117 A N 1.440 124.303 122.820 0.071 0.000 1.933 117 A HA -0.145 4.173 4.320 -0.004 0.000 0.218 117 A C 2.176 179.767 177.584 0.010 0.000 1.175 117 A CA 1.321 53.384 52.037 0.043 0.000 0.628 117 A CB -0.312 18.707 19.000 0.032 0.000 0.814 117 A HN 0.120 nan 8.150 nan 0.000 0.444 118 M N -0.359 119.240 119.600 -0.002 0.000 2.117 118 M HA -0.105 4.372 4.480 -0.004 0.000 0.262 118 M C 1.908 178.205 176.300 -0.005 0.000 1.065 118 M CA 1.252 56.541 55.300 -0.017 0.000 1.114 118 M CB -1.369 31.219 32.600 -0.020 0.000 1.361 118 M HN 0.370 nan 8.290 nan 0.000 0.408 119 E N 0.402 120.605 120.200 0.006 0.000 2.077 119 E HA -0.080 4.267 4.350 -0.004 0.000 0.193 119 E C 2.288 178.898 176.600 0.016 0.000 0.989 119 E CA 0.995 57.401 56.400 0.010 0.000 0.800 119 E CB -0.415 29.293 29.700 0.013 0.000 0.746 119 E HN 0.503 nan 8.360 nan 0.000 0.452 120 L N 0.337 121.574 121.223 0.024 0.000 2.093 120 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 120 L C 2.586 179.466 176.870 0.017 0.000 1.085 120 L CA 0.664 55.521 54.840 0.028 0.000 0.755 120 L CB -0.351 41.730 42.059 0.037 0.000 0.904 120 L HN 0.121 nan 8.230 nan 0.000 0.435 121 L N -0.410 120.817 121.223 0.006 0.000 2.046 121 L HA -0.254 4.084 4.340 -0.004 0.000 0.208 121 L C 2.152 179.023 176.870 0.000 0.000 1.077 121 L CA 1.475 56.313 54.840 -0.003 0.000 0.747 121 L CB -0.421 41.624 42.059 -0.022 0.000 0.896 121 L HN 0.296 nan 8.230 nan 0.000 0.432 122 D N 0.154 120.555 120.400 0.001 0.000 2.117 122 D HA -0.245 4.392 4.640 -0.004 0.000 0.198 122 D C 2.213 178.519 176.300 0.010 0.000 0.982 122 D CA 1.080 55.082 54.000 0.004 0.000 0.828 122 D CB 0.081 40.883 40.800 0.003 0.000 0.967 122 D HN 0.047 nan 8.370 nan 0.000 0.464 123 K N 0.008 120.417 120.400 0.014 0.000 2.211 123 K HA -0.120 4.198 4.320 -0.004 0.000 0.204 123 K C 1.392 178.006 176.600 0.023 0.000 1.047 123 K CA 1.468 57.767 56.287 0.020 0.000 0.935 123 K CB 0.075 32.591 32.500 0.026 0.000 0.728 123 K HN 0.263 nan 8.250 nan 0.000 0.452 124 V N -3.241 116.685 119.914 0.021 0.000 3.376 124 V HA 0.395 4.512 4.120 -0.004 0.000 0.313 124 V C 0.613 176.716 176.094 0.016 0.000 1.393 124 V CA 0.139 62.453 62.300 0.022 0.000 1.125 124 V CB -0.088 31.750 31.823 0.025 0.000 1.037 124 V HN 0.304 nan 8.190 nan 0.000 0.440 125 G N 1.421 110.229 108.800 0.012 0.000 2.198 125 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.257 125 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.257 125 G C 0.006 174.910 174.900 0.006 0.000 1.042 125 G CA 0.622 45.728 45.100 0.009 0.000 0.791 125 G HN 0.717 nan 8.290 nan 0.000 0.502 126 L N -1.023 120.201 121.223 0.002 0.000 3.393 126 L HA 0.339 4.676 4.340 -0.004 0.000 0.319 126 L C 1.790 178.653 176.870 -0.013 0.000 1.309 126 L CA -0.011 54.827 54.840 -0.003 0.000 0.962 126 L CB 0.594 42.651 42.059 -0.003 0.000 1.391 126 L HN 0.199 nan 8.230 nan 0.000 0.607 127 K N 1.339 121.732 120.400 -0.011 0.000 2.211 127 K HA -0.194 4.124 4.320 -0.004 0.000 0.204 127 K C 1.397 177.981 176.600 -0.027 0.000 1.047 127 K CA 1.933 58.207 56.287 -0.021 0.000 0.935 127 K CB 0.221 32.714 32.500 -0.011 0.000 0.728 127 K HN 0.496 nan 8.250 nan 0.000 0.452 128 D N -0.348 120.044 120.400 -0.013 0.000 2.336 128 D HA -0.082 4.555 4.640 -0.004 0.000 0.229 128 D C 0.532 176.826 176.300 -0.010 0.000 1.061 128 D CA 0.345 54.342 54.000 -0.005 0.000 0.875 128 D CB 0.303 41.108 40.800 0.008 0.000 0.904 128 D HN 0.073 nan 8.370 nan 0.000 0.525 129 K N 0.156 120.537 120.400 -0.031 0.000 2.358 129 K HA 0.304 4.622 4.320 -0.004 0.000 0.200 129 K C 1.817 178.363 176.600 -0.091 0.000 1.030 129 K CA 0.344 56.610 56.287 -0.036 0.000 1.097 129 K CB 0.625 33.112 32.500 -0.022 0.000 0.862 129 K HN 0.118 nan 8.250 nan 0.000 0.534 130 A N 1.612 124.339 122.820 -0.155 0.000 1.929 130 A HA -0.223 4.094 4.320 -0.004 0.000 0.221 130 A C 1.393 178.741 177.584 -0.393 0.000 1.211 130 A CA 1.648 53.503 52.037 -0.303 0.000 0.657 130 A CB -0.675 18.060 19.000 -0.442 0.000 0.827 130 A HN 0.348 nan 8.150 nan 0.000 0.462 131 H N -1.039 117.980 119.070 -0.085 0.000 2.519 131 H HA 0.544 5.097 4.556 -0.004 0.000 0.289 131 H C 0.553 175.768 175.328 -0.188 0.000 1.040 131 H CA 0.268 56.232 56.048 -0.139 0.000 1.165 131 H CB -0.676 29.038 29.762 -0.079 0.000 1.462 131 H HN 0.536 nan 8.280 nan 0.000 0.555 132 A N 0.582 123.351 122.820 -0.085 0.000 2.304 132 A HA 0.442 4.760 4.320 -0.004 0.000 0.301 132 A C -0.870 176.627 177.584 -0.144 0.000 1.132 132 A CA -0.423 51.585 52.037 -0.047 0.000 0.819 132 A CB 0.506 19.511 19.000 0.008 0.000 1.094 132 A HN 0.180 nan 8.150 nan 0.000 0.492 133 Y N 1.851 122.181 120.300 0.050 0.000 2.320 133 Y HA 0.316 4.864 4.550 -0.004 0.000 0.324 133 Y C -1.382 174.545 175.900 0.045 0.000 1.190 133 Y CA -1.382 56.748 58.100 0.050 0.000 1.215 133 Y CB 0.857 39.350 38.460 0.055 0.000 1.221 133 Y HN 0.566 nan 8.280 nan 0.000 0.486 134 P HA -0.222 nan 4.420 nan 0.000 0.218 134 P C 0.441 177.807 177.300 0.110 0.000 1.152 134 P CA 1.934 65.108 63.100 0.123 0.000 0.857 134 P CB 0.249 32.027 31.700 0.130 0.000 0.787 135 D N -1.835 118.645 120.400 0.134 0.000 2.378 135 D HA -0.067 4.570 4.640 -0.004 0.000 0.222 135 D C 1.312 177.660 176.300 0.080 0.000 0.980 135 D CA 0.938 54.993 54.000 0.092 0.000 0.907 135 D CB -0.459 40.390 40.800 0.082 0.000 0.899 135 D HN 0.260 nan 8.370 nan 0.000 0.527 136 S N -0.862 114.897 115.700 0.099 0.000 2.572 136 S HA 0.219 4.686 4.470 -0.004 0.000 0.228 136 S C 0.404 175.038 174.600 0.057 0.000 0.963 136 S CA -0.494 57.754 58.200 0.079 0.000 0.939 136 S CB 0.000 63.263 63.200 0.104 0.000 0.804 136 S HN 0.034 nan 8.310 nan 0.000 0.480 137 L N 2.155 123.408 121.223 0.050 0.000 2.330 137 L HA 0.603 4.941 4.340 -0.004 0.000 0.271 137 L C 0.570 177.454 176.870 0.023 0.000 1.013 137 L CA -0.924 53.936 54.840 0.033 0.000 0.816 137 L CB 1.869 43.946 42.059 0.030 0.000 1.287 137 L HN 0.265 nan 8.230 nan 0.000 0.435 138 S N 0.127 115.837 115.700 0.016 0.000 2.614 138 S HA 0.213 4.680 4.470 -0.004 0.000 0.265 138 S C 1.182 175.783 174.600 0.003 0.000 1.303 138 S CA -0.111 58.094 58.200 0.008 0.000 1.000 138 S CB 1.389 64.593 63.200 0.006 0.000 0.935 138 S HN 0.798 nan 8.310 nan 0.000 0.551 139 G N 0.819 109.616 108.800 -0.005 0.000 2.442 139 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.219 139 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.219 139 G C 1.327 176.221 174.900 -0.010 0.000 1.141 139 G CA 0.630 45.722 45.100 -0.014 0.000 0.763 139 G HN 1.012 nan 8.290 nan 0.000 0.554 140 G N 0.081 108.877 108.800 -0.007 0.000 2.402 140 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.216 140 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.216 140 G C 1.807 176.708 174.900 0.001 0.000 1.162 140 G CA 1.015 46.112 45.100 -0.005 0.000 0.777 140 G HN 0.518 nan 8.290 nan 0.000 0.539 141 Q N 0.157 119.959 119.800 0.004 0.000 2.119 141 Q HA 0.077 4.414 4.340 -0.004 0.000 0.201 141 Q C 3.010 179.016 176.000 0.009 0.000 0.972 141 Q CA 1.038 56.846 55.803 0.008 0.000 0.847 141 Q CB -0.230 28.514 28.738 0.010 0.000 0.903 141 Q HN 0.465 nan 8.270 nan 0.000 0.433 142 A N 0.978 123.803 122.820 0.008 0.000 1.902 142 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 142 A C 2.064 179.655 177.584 0.010 0.000 1.181 142 A CA 1.244 53.288 52.037 0.010 0.000 0.623 142 A CB -0.336 18.667 19.000 0.005 0.000 0.818 142 A HN 0.219 nan 8.150 nan 0.000 0.443 143 Q N -0.543 119.262 119.800 0.007 0.000 2.167 143 Q HA -0.064 4.273 4.340 -0.004 0.000 0.202 143 Q C 2.165 178.180 176.000 0.025 0.000 0.970 143 Q CA 1.097 56.909 55.803 0.015 0.000 0.855 143 Q CB -0.303 28.441 28.738 0.010 0.000 0.911 143 Q HN 0.687 nan 8.270 nan 0.000 0.438 144 R N -0.316 120.196 120.500 0.020 0.000 2.092 144 R HA -0.039 4.298 4.340 -0.004 0.000 0.231 144 R C 2.301 178.616 176.300 0.025 0.000 1.119 144 R CA 0.836 56.951 56.100 0.026 0.000 0.970 144 R CB -0.061 30.250 30.300 0.019 0.000 0.864 144 R HN 0.036 nan 8.270 nan 0.000 0.440 145 V N 0.813 120.737 119.914 0.017 0.000 2.515 145 V HA -0.212 3.906 4.120 -0.004 0.000 0.250 145 V C 2.341 178.443 176.094 0.014 0.000 1.058 145 V CA 1.837 64.144 62.300 0.013 0.000 1.064 145 V CB -0.457 31.371 31.823 0.010 0.000 0.675 145 V HN 0.392 nan 8.190 nan 0.000 0.461 146 A N 0.062 122.892 122.820 0.017 0.000 1.902 146 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 146 A C 2.153 179.733 177.584 -0.007 0.000 1.181 146 A CA 1.820 53.862 52.037 0.009 0.000 0.623 146 A CB -0.486 18.524 19.000 0.018 0.000 0.818 146 A HN 0.510 nan 8.150 nan 0.000 0.443 147 I N -0.286 120.296 120.570 0.019 0.000 2.226 147 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 147 I C 2.948 179.073 176.117 0.013 0.000 1.100 147 I CA 0.996 62.314 61.300 0.030 0.000 1.374 147 I CB -0.383 37.686 38.000 0.115 0.000 1.057 147 I HN 0.361 nan 8.210 nan 0.000 0.413 148 A N 0.910 123.742 122.820 0.020 0.000 1.902 148 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 148 A C 2.409 179.996 177.584 0.005 0.000 1.181 148 A CA 1.835 53.882 52.037 0.018 0.000 0.623 148 A CB -0.630 18.381 19.000 0.017 0.000 0.818 148 A HN 0.348 nan 8.150 nan 0.000 0.443 149 R N -0.279 120.219 120.500 -0.002 0.000 2.083 149 R HA -0.121 4.217 4.340 -0.004 0.000 0.237 149 R C 2.278 178.558 176.300 -0.033 0.000 1.137 149 R CA 1.734 57.830 56.100 -0.007 0.000 0.951 149 R CB -0.482 29.819 30.300 0.002 0.000 0.851 149 R HN 0.418 nan 8.270 nan 0.000 0.434 150 A N 0.707 123.490 122.820 -0.062 0.000 1.902 150 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 150 A C 2.178 179.714 177.584 -0.080 0.000 1.181 150 A CA 1.349 53.322 52.037 -0.106 0.000 0.623 150 A CB -0.552 18.334 19.000 -0.191 0.000 0.818 150 A HN 0.377 nan 8.150 nan 0.000 0.443 151 L N -0.730 120.468 121.223 -0.042 0.000 2.275 151 L HA -0.129 4.209 4.340 -0.004 0.000 0.215 151 L C 2.942 179.816 176.870 0.006 0.000 1.119 151 L CA 0.625 55.459 54.840 -0.009 0.000 0.790 151 L CB -0.489 41.584 42.059 0.023 0.000 0.919 151 L HN 0.430 nan 8.230 nan 0.000 0.443 152 A N -0.221 122.598 122.820 -0.002 0.000 1.986 152 A HA -0.223 4.095 4.320 -0.004 0.000 0.220 152 A C 2.222 179.771 177.584 -0.057 0.000 1.171 152 A CA 1.517 53.561 52.037 0.011 0.000 0.640 152 A CB -0.339 18.660 19.000 -0.002 0.000 0.811 152 A HN 0.304 nan 8.150 nan 0.000 0.451 153 M N -0.607 118.932 119.600 -0.103 0.000 2.619 153 M HA 0.019 4.496 4.480 -0.004 0.000 0.251 153 M C -0.044 176.202 176.300 -0.090 0.000 1.106 153 M CA 0.533 55.729 55.300 -0.173 0.000 1.086 153 M CB -1.181 31.330 32.600 -0.147 0.000 1.465 153 M HN 0.562 nan 8.290 nan 0.000 0.506 154 E N 0.632 120.828 120.200 -0.007 0.000 2.246 154 E HA -0.153 4.195 4.350 -0.004 0.000 0.211 154 E C -2.196 174.413 176.600 0.015 0.000 1.278 154 E CA -0.157 56.270 56.400 0.045 0.000 0.694 154 E CB -1.554 28.223 29.700 0.128 0.000 1.166 154 E HN 0.366 nan 8.360 nan 0.000 0.370 155 P HA 0.082 nan 4.420 nan 0.000 0.276 155 P C 0.067 177.366 177.300 -0.001 0.000 1.252 155 P CA -0.247 62.841 63.100 -0.021 0.000 0.802 155 P CB 0.948 32.617 31.700 -0.053 0.000 1.035 156 K N 0.225 120.624 120.400 -0.003 0.000 2.323 156 K HA 0.255 4.573 4.320 -0.004 0.000 0.197 156 K C 0.604 177.210 176.600 0.009 0.000 1.043 156 K CA 0.534 56.827 56.287 0.010 0.000 0.997 156 K CB 0.134 32.639 32.500 0.009 0.000 0.807 156 K HN 0.436 nan 8.250 nan 0.000 0.497 157 I N 1.100 121.664 120.570 -0.010 0.000 2.608 157 I HA 0.311 4.478 4.170 -0.004 0.000 0.295 157 I C -0.793 175.293 176.117 -0.052 0.000 1.049 157 I CA -0.852 60.439 61.300 -0.014 0.000 1.063 157 I CB 2.032 40.014 38.000 -0.031 0.000 1.248 157 I HN -0.130 nan 8.210 nan 0.000 0.424 158 M N 6.490 126.070 119.600 -0.033 0.000 2.204 158 M HA 0.519 4.996 4.480 -0.004 0.000 0.293 158 M C -1.145 175.039 176.300 -0.194 0.000 0.994 158 M CA -0.385 54.813 55.300 -0.171 0.000 0.925 158 M CB 2.089 34.646 32.600 -0.072 0.000 1.577 158 M HN 0.383 nan 8.290 nan 0.000 0.439 159 L N 3.791 124.767 121.223 -0.413 0.000 2.322 159 L HA 0.651 4.988 4.340 -0.004 0.000 0.281 159 L C -1.197 175.367 176.870 -0.509 0.000 1.014 159 L CA -0.474 54.202 54.840 -0.273 0.000 0.815 159 L CB 1.271 43.188 42.059 -0.238 0.000 1.247 159 L HN 0.514 nan 8.230 nan 0.000 0.421 160 F N 0.871 120.759 119.950 -0.102 0.000 2.493 160 F HA 0.299 4.824 4.527 -0.004 0.000 0.329 160 F C -0.017 175.742 175.800 -0.067 0.000 1.126 160 F CA -0.735 57.199 58.000 -0.110 0.000 0.937 160 F CB 1.876 40.820 39.000 -0.092 0.000 1.146 160 F HN 0.355 nan 8.300 nan 0.000 0.442 161 D N 4.136 124.584 120.400 0.080 0.000 2.477 161 D HA 0.147 4.785 4.640 -0.004 0.000 0.239 161 D C -0.191 176.189 176.300 0.133 0.000 1.102 161 D CA -0.087 53.981 54.000 0.114 0.000 0.901 161 D CB 0.248 41.128 40.800 0.133 0.000 1.026 161 D HN 0.694 nan 8.370 nan 0.000 0.515 162 E N 2.211 122.487 120.200 0.127 0.000 2.210 162 E HA -0.179 4.169 4.350 -0.004 0.000 0.201 162 E C -1.618 175.027 176.600 0.074 0.000 1.339 162 E CA 0.045 56.510 56.400 0.109 0.000 0.699 162 E CB -0.446 29.338 29.700 0.139 0.000 1.126 162 E HN 0.515 nan 8.360 nan 0.000 0.355 163 P HA -0.213 nan 4.420 nan 0.000 0.221 163 P C 1.139 178.440 177.300 0.003 0.000 1.145 163 P CA 1.931 65.061 63.100 0.050 0.000 0.795 163 P CB 0.088 31.840 31.700 0.087 0.000 0.775 164 T N -6.095 108.446 114.554 -0.022 0.000 3.044 164 T HA 0.236 4.583 4.350 -0.004 0.000 0.260 164 T C 1.667 176.358 174.700 -0.015 0.000 1.019 164 T CA 0.002 62.084 62.100 -0.030 0.000 0.921 164 T CB -0.730 68.103 68.868 -0.058 0.000 1.053 164 T HN -0.143 nan 8.240 nan 0.000 0.533 165 S N 1.406 117.108 115.700 0.004 0.000 2.447 165 S HA 0.204 4.672 4.470 -0.004 0.000 0.233 165 S C 1.970 176.556 174.600 -0.024 0.000 1.006 165 S CA 0.874 59.073 58.200 -0.003 0.000 0.957 165 S CB -0.313 62.898 63.200 0.018 0.000 0.773 165 S HN 0.796 nan 8.310 nan 0.000 0.507 166 A N 0.318 123.121 122.820 -0.028 0.000 2.423 166 A HA 0.473 4.791 4.320 -0.004 0.000 0.246 166 A C 0.349 177.907 177.584 -0.043 0.000 1.278 166 A CA -0.235 51.775 52.037 -0.045 0.000 0.903 166 A CB 0.055 19.013 19.000 -0.070 0.000 0.997 166 A HN 0.344 nan 8.150 nan 0.000 0.510 167 L N 0.325 121.528 121.223 -0.033 0.000 2.334 167 L HA 0.349 4.686 4.340 -0.004 0.000 0.275 167 L C -0.563 176.292 176.870 -0.025 0.000 1.036 167 L CA -1.145 53.678 54.840 -0.029 0.000 0.807 167 L CB 0.968 43.012 42.059 -0.026 0.000 1.231 167 L HN 0.070 nan 8.230 nan 0.000 0.438 168 D N 2.418 122.806 120.400 -0.022 0.000 2.423 168 D HA 0.034 4.672 4.640 -0.004 0.000 0.238 168 D C -1.460 174.831 176.300 -0.016 0.000 1.142 168 D CA -1.234 52.756 54.000 -0.018 0.000 0.884 168 D CB 0.996 41.788 40.800 -0.014 0.000 1.199 168 D HN 0.257 nan 8.370 nan 0.000 0.438 169 P HA -0.186 nan 4.420 nan 0.000 0.216 169 P C 0.932 178.226 177.300 -0.010 0.000 1.154 169 P CA 1.391 64.484 63.100 -0.013 0.000 0.865 169 P CB 0.159 31.852 31.700 -0.012 0.000 0.789 170 E N -1.546 118.649 120.200 -0.008 0.000 2.502 170 E HA -0.016 4.332 4.350 -0.004 0.000 0.194 170 E C 1.256 177.853 176.600 -0.005 0.000 1.062 170 E CA 0.663 57.059 56.400 -0.005 0.000 0.867 170 E CB -0.610 29.088 29.700 -0.003 0.000 0.888 170 E HN 0.292 nan 8.360 nan 0.000 0.510 171 M N 0.295 119.890 119.600 -0.009 0.000 2.367 171 M HA 0.100 4.577 4.480 -0.004 0.000 0.256 171 M C 1.902 178.194 176.300 -0.013 0.000 1.091 171 M CA 0.123 55.417 55.300 -0.009 0.000 1.049 171 M CB 0.255 32.848 32.600 -0.011 0.000 1.406 171 M HN -0.037 nan 8.290 nan 0.000 0.498 172 V N 0.562 120.467 119.914 -0.015 0.000 2.261 172 V HA -0.166 3.952 4.120 -0.004 0.000 0.246 172 V C 2.603 178.686 176.094 -0.019 0.000 1.047 172 V CA 2.353 64.640 62.300 -0.022 0.000 1.015 172 V CB -1.604 30.207 31.823 -0.019 0.000 0.642 172 V HN 0.529 nan 8.190 nan 0.000 0.446 173 G N 0.829 109.626 108.800 -0.006 0.000 2.476 173 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.218 173 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.218 173 G C 1.418 176.321 174.900 0.005 0.000 1.164 173 G CA 1.143 46.246 45.100 0.005 0.000 0.768 173 G HN 0.743 nan 8.290 nan 0.000 0.560 174 E N 0.215 120.416 120.200 0.002 0.000 2.153 174 E HA -0.089 4.258 4.350 -0.004 0.000 0.194 174 E C 2.342 178.942 176.600 0.000 0.000 0.988 174 E CA 1.320 57.722 56.400 0.005 0.000 0.811 174 E CB -0.359 29.343 29.700 0.004 0.000 0.746 174 E HN 0.337 nan 8.360 nan 0.000 0.466 175 V N 1.762 121.667 119.914 -0.015 0.000 2.302 175 V HA -0.189 3.928 4.120 -0.004 0.000 0.243 175 V C 2.522 178.579 176.094 -0.061 0.000 1.036 175 V CA 1.293 63.575 62.300 -0.031 0.000 1.020 175 V CB -0.509 31.288 31.823 -0.044 0.000 0.657 175 V HN 0.258 nan 8.190 nan 0.000 0.453 176 L N 0.282 121.458 121.223 -0.077 0.000 2.127 176 L HA -0.196 4.141 4.340 -0.004 0.000 0.211 176 L C 2.708 179.615 176.870 0.061 0.000 1.089 176 L CA 1.794 56.584 54.840 -0.082 0.000 0.757 176 L CB -0.733 41.328 42.059 0.002 0.000 0.899 176 L HN 0.413 nan 8.230 nan 0.000 0.434 177 S N -0.147 115.581 115.700 0.047 0.000 2.356 177 S HA -0.145 4.323 4.470 -0.004 0.000 0.223 177 S C 1.984 176.617 174.600 0.054 0.000 1.032 177 S CA 1.368 59.602 58.200 0.058 0.000 1.005 177 S CB -0.136 63.085 63.200 0.036 0.000 0.867 177 S HN 0.192 nan 8.310 nan 0.000 0.449 178 V N 2.077 122.012 119.914 0.035 0.000 2.407 178 V HA -0.197 3.921 4.120 -0.004 0.000 0.248 178 V C 2.444 178.567 176.094 0.049 0.000 1.055 178 V CA 2.172 64.497 62.300 0.041 0.000 1.049 178 V CB -0.686 31.161 31.823 0.040 0.000 0.662 178 V HN 0.527 nan 8.190 nan 0.000 0.455 179 M N -0.573 119.035 119.600 0.014 0.000 2.175 179 M HA -0.172 4.305 4.480 -0.004 0.000 0.264 179 M C 2.325 178.713 176.300 0.145 0.000 1.063 179 M CA 1.726 57.012 55.300 -0.023 0.000 1.119 179 M CB -0.442 31.974 32.600 -0.305 0.000 1.377 179 M HN 0.184 nan 8.290 nan 0.000 0.415 180 K N 0.387 120.912 120.400 0.209 0.000 2.097 180 K HA -0.221 4.097 4.320 -0.004 0.000 0.205 180 K C 2.058 178.692 176.600 0.057 0.000 1.050 180 K CA 1.418 57.779 56.287 0.122 0.000 0.938 180 K CB -0.040 32.513 32.500 0.087 0.000 0.718 180 K HN 0.336 nan 8.250 nan 0.000 0.442 181 Q N 0.564 120.400 119.800 0.059 0.000 2.084 181 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 181 Q C 2.091 178.122 176.000 0.052 0.000 0.978 181 Q CA 1.214 57.045 55.803 0.045 0.000 0.844 181 Q CB 0.017 28.782 28.738 0.044 0.000 0.898 181 Q HN 0.353 nan 8.270 nan 0.000 0.426 182 L N -0.026 121.240 121.223 0.071 0.000 2.046 182 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 182 L C 2.569 179.482 176.870 0.072 0.000 1.077 182 L CA 0.984 55.875 54.840 0.086 0.000 0.747 182 L CB -0.652 41.489 42.059 0.138 0.000 0.896 182 L HN 0.307 nan 8.230 nan 0.000 0.432 183 A N 0.407 123.264 122.820 0.061 0.000 1.865 183 A HA -0.228 4.089 4.320 -0.004 0.000 0.217 183 A C 1.987 179.582 177.584 0.018 0.000 1.191 183 A CA 1.951 54.009 52.037 0.034 0.000 0.623 183 A CB -0.672 18.325 19.000 -0.006 0.000 0.826 183 A HN 0.462 nan 8.150 nan 0.000 0.444 184 N N 0.142 118.849 118.700 0.011 0.000 2.348 184 N HA -0.130 4.607 4.740 -0.004 0.000 0.185 184 N C 1.145 176.664 175.510 0.016 0.000 1.019 184 N CA 1.254 54.308 53.050 0.006 0.000 0.880 184 N CB -0.287 38.203 38.487 0.004 0.000 0.965 184 N HN 0.684 nan 8.380 nan 0.000 0.437 185 E N -0.474 119.742 120.200 0.027 0.000 2.489 185 E HA 0.132 4.480 4.350 -0.004 0.000 0.193 185 E C 0.773 177.391 176.600 0.031 0.000 1.057 185 E CA 0.071 56.489 56.400 0.030 0.000 0.866 185 E CB 0.187 29.910 29.700 0.038 0.000 0.916 185 E HN 0.362 nan 8.360 nan 0.000 0.500 186 G N 1.865 110.684 108.800 0.031 0.000 2.157 186 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.248 186 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.248 186 G C 0.214 175.139 174.900 0.043 0.000 0.979 186 G CA 0.291 45.410 45.100 0.032 0.000 0.650 186 G HN 0.186 nan 8.290 nan 0.000 0.529 187 M N 2.607 122.241 119.600 0.057 0.000 2.248 187 M HA 0.502 4.980 4.480 -0.004 0.000 0.345 187 M C 0.769 177.116 176.300 0.078 0.000 1.243 187 M CA 0.320 55.663 55.300 0.072 0.000 1.090 187 M CB 0.282 32.943 32.600 0.102 0.000 1.683 187 M HN 0.129 nan 8.290 nan 0.000 0.450 188 T N 8.131 122.727 114.554 0.069 0.000 2.779 188 T HA 0.510 4.858 4.350 -0.004 0.000 0.296 188 T C -0.246 174.515 174.700 0.102 0.000 0.938 188 T CA -0.038 62.103 62.100 0.068 0.000 1.119 188 T CB -0.205 68.691 68.868 0.047 0.000 0.891 188 T HN 0.675 nan 8.240 nan 0.000 0.526 189 M N 2.792 122.468 119.600 0.126 0.000 2.457 189 M HA 0.551 5.029 4.480 -0.004 0.000 0.300 189 M C -1.155 175.252 176.300 0.178 0.000 1.141 189 M CA -1.054 54.366 55.300 0.201 0.000 0.901 189 M CB 2.677 35.432 32.600 0.258 0.000 1.687 189 M HN 0.165 nan 8.290 nan 0.000 0.449 190 V N 3.019 123.060 119.914 0.211 0.000 2.376 190 V HA 0.494 4.611 4.120 -0.004 0.000 0.287 190 V C -0.776 175.468 176.094 0.250 0.000 1.015 190 V CA -0.728 61.678 62.300 0.178 0.000 0.834 190 V CB 1.709 33.594 31.823 0.104 0.000 1.001 190 V HN 0.659 nan 8.190 nan 0.000 0.428 191 V N 5.736 125.781 119.914 0.219 0.000 2.378 191 V HA 0.420 4.538 4.120 -0.004 0.000 0.288 191 V C -0.026 176.160 176.094 0.153 0.000 1.016 191 V CA -0.655 61.761 62.300 0.192 0.000 0.840 191 V CB 1.880 33.773 31.823 0.118 0.000 0.994 191 V HN 0.589 nan 8.190 nan 0.000 0.431 192 V N 4.649 124.649 119.914 0.143 0.000 2.432 192 V HA 0.701 4.819 4.120 -0.004 0.000 0.275 192 V C 0.333 176.488 176.094 0.103 0.000 1.043 192 V CA 0.309 62.680 62.300 0.118 0.000 0.925 192 V CB 1.398 33.296 31.823 0.125 0.000 0.985 192 V HN 1.016 nan 8.190 nan 0.000 0.466 193 T N 2.476 117.085 114.554 0.091 0.000 2.749 193 T HA 0.448 4.796 4.350 -0.004 0.000 0.310 193 T C -0.431 174.323 174.700 0.090 0.000 1.496 193 T CA -0.374 61.791 62.100 0.109 0.000 1.006 193 T CB 1.476 70.374 68.868 0.050 0.000 1.457 193 T HN 0.729 nan 8.240 nan 0.000 0.497 194 H N 0.092 119.238 119.070 0.128 0.000 2.784 194 H HA 0.394 4.948 4.556 -0.004 0.000 0.273 194 H C -0.121 175.263 175.328 0.094 0.000 1.112 194 H CA -0.193 55.946 56.048 0.153 0.000 1.162 194 H CB 0.668 30.493 29.762 0.106 0.000 1.586 194 H HN 0.239 nan 8.280 nan 0.000 0.548 195 E N 1.633 121.929 120.200 0.160 0.000 1.924 195 E HA 0.044 4.392 4.350 -0.004 0.000 0.261 195 E C 0.634 177.313 176.600 0.132 0.000 1.088 195 E CA -0.159 56.306 56.400 0.109 0.000 0.909 195 E CB 0.570 30.313 29.700 0.072 0.000 1.112 195 E HN 0.379 nan 8.360 nan 0.000 0.425 196 M N 0.288 119.911 119.600 0.039 0.000 2.279 196 M HA -0.057 4.420 4.480 -0.004 0.000 0.264 196 M C 1.862 178.079 176.300 -0.138 0.000 1.062 196 M CA 0.862 56.102 55.300 -0.099 0.000 1.099 196 M CB -1.197 31.134 32.600 -0.449 0.000 1.394 196 M HN 0.397 nan 8.290 nan 0.000 0.426 197 G N -0.319 108.442 108.800 -0.065 0.000 2.421 197 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.216 197 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.216 197 G C 1.497 176.417 174.900 0.034 0.000 1.171 197 G CA 0.435 45.510 45.100 -0.042 0.000 0.775 197 G HN 0.425 nan 8.290 nan 0.000 0.543 198 F N 2.492 122.424 119.950 -0.029 0.000 2.095 198 F HA 0.013 4.538 4.527 -0.004 0.000 0.298 198 F C 2.804 178.615 175.800 0.019 0.000 1.104 198 F CA 1.531 59.523 58.000 -0.015 0.000 1.232 198 F CB -0.340 38.645 39.000 -0.025 0.000 0.987 198 F HN 0.238 nan 8.300 nan 0.000 0.475 199 A N 0.820 123.758 122.820 0.197 0.000 1.873 199 A HA -0.273 4.044 4.320 -0.004 0.000 0.218 199 A C 2.437 180.078 177.584 0.096 0.000 1.193 199 A CA 2.065 54.213 52.037 0.186 0.000 0.629 199 A CB -1.057 18.196 19.000 0.421 0.000 0.826 199 A HN 0.498 nan 8.150 nan 0.000 0.447 200 R N -0.700 119.877 120.500 0.128 0.000 2.081 200 R HA -0.168 4.170 4.340 -0.004 0.000 0.235 200 R C 2.271 178.559 176.300 -0.020 0.000 1.131 200 R CA 1.841 58.005 56.100 0.107 0.000 0.960 200 R CB -0.250 30.073 30.300 0.038 0.000 0.856 200 R HN 0.753 nan 8.270 nan 0.000 0.436 201 E N -0.701 119.437 120.200 -0.102 0.000 2.107 201 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 201 E C 1.361 177.826 176.600 -0.226 0.000 0.982 201 E CA 1.195 57.508 56.400 -0.144 0.000 0.809 201 E CB 0.415 30.032 29.700 -0.139 0.000 0.756 201 E HN 0.199 nan 8.360 nan 0.000 0.459 202 V N -0.509 119.158 119.914 -0.412 0.000 3.635 202 V HA 0.239 4.357 4.120 -0.004 0.000 0.266 202 V C 1.036 176.953 176.094 -0.295 0.000 1.316 202 V CA 0.345 62.375 62.300 -0.450 0.000 1.060 202 V CB 0.875 32.174 31.823 -0.874 0.000 0.820 202 V HN 0.202 nan 8.190 nan 0.000 0.447 203 G N 0.039 108.704 108.800 -0.226 0.000 2.467 203 G HA2 0.281 4.239 3.960 -0.004 0.000 0.257 203 G HA3 0.281 4.239 3.960 -0.004 0.000 0.257 203 G C 0.081 174.958 174.900 -0.039 0.000 1.227 203 G CA -0.079 44.972 45.100 -0.082 0.000 0.835 203 G HN 0.187 nan 8.290 nan 0.000 0.556 204 D N 0.551 120.942 120.400 -0.016 0.000 2.277 204 D HA 0.069 4.706 4.640 -0.004 0.000 0.209 204 D C 1.070 177.368 176.300 -0.003 0.000 0.970 204 D CA 0.811 54.806 54.000 -0.008 0.000 0.874 204 D CB 0.667 41.468 40.800 0.002 0.000 0.982 204 D HN 0.325 nan 8.370 nan 0.000 0.504 205 R N -0.306 120.196 120.500 0.004 0.000 2.740 205 R HA 0.604 4.941 4.340 -0.004 0.000 0.273 205 R C -1.345 174.951 176.300 -0.007 0.000 0.998 205 R CA -0.660 55.437 56.100 -0.005 0.000 0.900 205 R CB 3.112 33.417 30.300 0.008 0.000 1.223 205 R HN -0.247 nan 8.270 nan 0.000 0.466 206 V N 3.366 123.252 119.914 -0.047 0.000 2.531 206 V HA 0.453 4.570 4.120 -0.004 0.000 0.301 206 V C -0.797 175.265 176.094 -0.054 0.000 1.034 206 V CA -0.741 61.520 62.300 -0.065 0.000 0.865 206 V CB 1.842 33.539 31.823 -0.210 0.000 0.995 206 V HN 0.487 nan 8.190 nan 0.000 0.424 207 L N 5.175 126.382 121.223 -0.027 0.000 2.298 207 L HA 0.527 4.864 4.340 -0.004 0.000 0.284 207 L C -0.836 176.011 176.870 -0.039 0.000 1.013 207 L CA -0.352 54.463 54.840 -0.041 0.000 0.824 207 L CB 1.477 43.492 42.059 -0.073 0.000 1.221 207 L HN 0.579 nan 8.230 nan 0.000 0.418 208 F N 5.024 124.862 119.950 -0.186 0.000 2.390 208 F HA 0.500 5.025 4.527 -0.004 0.000 0.361 208 F C -0.075 175.586 175.800 -0.232 0.000 1.124 208 F CA -0.426 57.429 58.000 -0.241 0.000 1.149 208 F CB 0.707 39.567 39.000 -0.233 0.000 1.160 208 F HN 0.381 nan 8.300 nan 0.000 0.501 209 M N 4.982 124.117 119.600 -0.776 0.000 2.423 209 M HA 0.323 4.800 4.480 -0.004 0.000 0.335 209 M C -1.341 174.471 176.300 -0.813 0.000 1.177 209 M CA -0.491 54.437 55.300 -0.620 0.000 1.038 209 M CB 1.780 34.135 32.600 -0.410 0.000 1.641 209 M HN 0.635 nan 8.290 nan 0.000 0.455 210 D N 0.469 120.594 120.400 -0.459 0.000 2.878 210 D HA 0.407 5.045 4.640 -0.004 0.000 0.211 210 D C 0.211 176.463 176.300 -0.080 0.000 1.271 210 D CA 0.531 54.347 54.000 -0.308 0.000 0.845 210 D CB 1.329 41.964 40.800 -0.275 0.000 1.679 210 D HN 0.835 nan 8.370 nan 0.000 0.536 211 G N 2.182 110.950 108.800 -0.052 0.000 2.283 211 G HA2 0.101 4.059 3.960 -0.004 0.000 0.280 211 G HA3 0.101 4.059 3.960 -0.004 0.000 0.280 211 G C 1.120 175.961 174.900 -0.098 0.000 1.029 211 G CA 0.979 46.084 45.100 0.008 0.000 0.840 211 G HN 1.794 nan 8.290 nan 0.000 0.505 212 G N -2.898 105.789 108.800 -0.189 0.000 2.143 212 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.249 212 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.249 212 G C 0.146 174.744 174.900 -0.503 0.000 0.981 212 G CA 0.942 45.832 45.100 -0.350 0.000 0.665 212 G HN 1.455 nan 8.290 nan 0.000 0.528 213 Y N -1.208 118.988 120.300 -0.174 0.000 2.605 213 Y HA 0.693 5.241 4.550 -0.004 0.000 0.343 213 Y C 0.613 176.369 175.900 -0.240 0.000 1.036 213 Y CA -1.385 56.603 58.100 -0.186 0.000 1.065 213 Y CB 1.349 39.722 38.460 -0.146 0.000 1.288 213 Y HN 0.035 nan 8.280 nan 0.000 0.481 214 I N 3.268 123.817 120.570 -0.035 0.000 2.291 214 I HA 0.092 4.259 4.170 -0.004 0.000 0.290 214 I C 0.258 176.327 176.117 -0.080 0.000 1.050 214 I CA -0.075 61.151 61.300 -0.124 0.000 1.245 214 I CB 0.657 38.570 38.000 -0.144 0.000 1.405 214 I HN 0.657 nan 8.210 nan 0.000 0.478 215 I N 4.094 124.608 120.570 -0.093 0.000 2.406 215 I HA 0.035 4.203 4.170 -0.004 0.000 0.249 215 I C 1.013 177.010 176.117 -0.199 0.000 1.122 215 I CA 1.225 62.422 61.300 -0.173 0.000 1.431 215 I CB -0.495 37.436 38.000 -0.114 0.000 1.087 215 I HN 0.613 nan 8.210 nan 0.000 0.424 216 E N 0.230 120.437 120.200 0.010 0.000 2.356 216 E HA 0.427 4.774 4.350 -0.004 0.000 0.275 216 E C -1.011 175.610 176.600 0.035 0.000 0.904 216 E CA -0.504 55.928 56.400 0.053 0.000 0.757 216 E CB 2.569 32.324 29.700 0.092 0.000 1.232 216 E HN 0.132 nan 8.360 nan 0.000 0.442 217 E N 1.838 122.045 120.200 0.013 0.000 2.390 217 E HA 0.708 5.055 4.350 -0.004 0.000 0.277 217 E C -1.116 175.466 176.600 -0.030 0.000 0.939 217 E CA -0.618 55.774 56.400 -0.014 0.000 0.769 217 E CB 1.957 31.652 29.700 -0.007 0.000 1.251 217 E HN 0.720 nan 8.360 nan 0.000 0.450 218 G N 2.048 110.819 108.800 -0.048 0.000 2.337 218 G HA2 0.075 4.033 3.960 -0.004 0.000 0.298 218 G HA3 0.075 4.033 3.960 -0.004 0.000 0.298 218 G C -1.416 173.444 174.900 -0.068 0.000 1.335 218 G CA -0.983 44.086 45.100 -0.052 0.000 0.875 218 G HN 0.387 nan 8.290 nan 0.000 0.579 219 K N 0.782 121.151 120.400 -0.052 0.000 2.319 219 K HA 0.203 4.521 4.320 -0.004 0.000 0.265 219 K C -1.556 175.000 176.600 -0.074 0.000 1.000 219 K CA -0.979 55.282 56.287 -0.044 0.000 0.943 219 K CB 1.368 33.856 32.500 -0.021 0.000 0.950 219 K HN 0.069 nan 8.250 nan 0.000 0.485 220 P HA -0.266 nan 4.420 nan 0.000 0.215 220 P C 1.174 178.511 177.300 0.061 0.000 1.163 220 P CA 1.408 64.499 63.100 -0.014 0.000 0.894 220 P CB 0.159 31.944 31.700 0.142 0.000 0.791 221 E N -0.497 119.752 120.200 0.081 0.000 2.049 221 E HA -0.261 4.086 4.350 -0.004 0.000 0.198 221 E C 1.550 178.179 176.600 0.047 0.000 1.007 221 E CA 1.691 58.142 56.400 0.086 0.000 0.809 221 E CB -0.431 29.297 29.700 0.046 0.000 0.749 221 E HN 0.174 nan 8.360 nan 0.000 0.450 222 D N 0.567 120.964 120.400 -0.004 0.000 2.097 222 D HA -0.164 4.473 4.640 -0.004 0.000 0.195 222 D C 2.142 178.409 176.300 -0.055 0.000 0.989 222 D CA 0.728 54.714 54.000 -0.024 0.000 0.827 222 D CB -0.339 40.441 40.800 -0.033 0.000 0.966 222 D HN 0.243 nan 8.370 nan 0.000 0.456 223 L N -0.368 120.772 121.223 -0.137 0.000 2.056 223 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 223 L C 2.119 178.872 176.870 -0.196 0.000 1.078 223 L CA 1.151 55.851 54.840 -0.233 0.000 0.749 223 L CB -0.116 41.698 42.059 -0.409 0.000 0.901 223 L HN -0.134 nan 8.230 nan 0.000 0.433 224 F N -0.122 119.829 119.950 0.002 0.000 2.293 224 F HA -0.103 4.421 4.527 -0.004 0.000 0.297 224 F C 2.193 177.989 175.800 -0.007 0.000 1.089 224 F CA 0.818 58.820 58.000 0.003 0.000 1.377 224 F CB -0.473 38.535 39.000 0.013 0.000 1.051 224 F HN 0.167 nan 8.300 nan 0.000 0.511 225 D N -0.510 119.987 120.400 0.162 0.000 2.277 225 D HA 0.054 4.691 4.640 -0.004 0.000 0.209 225 D C 0.897 177.222 176.300 0.043 0.000 0.970 225 D CA 0.686 54.739 54.000 0.088 0.000 0.874 225 D CB -0.008 40.832 40.800 0.066 0.000 0.982 225 D HN 0.212 nan 8.370 nan 0.000 0.504 226 R N 1.026 121.538 120.500 0.020 0.000 2.881 226 R HA 0.217 4.554 4.340 -0.004 0.000 0.331 226 R C -2.487 173.797 176.300 -0.027 0.000 1.207 226 R CA -1.159 54.938 56.100 -0.005 0.000 1.265 226 R CB 1.480 31.773 30.300 -0.011 0.000 1.351 226 R HN 0.066 nan 8.270 nan 0.000 0.613 227 P HA -0.052 nan 4.420 nan 0.000 0.267 227 P C -0.095 177.167 177.300 -0.064 0.000 1.209 227 P CA 0.219 63.283 63.100 -0.059 0.000 0.763 227 P CB 1.270 32.938 31.700 -0.053 0.000 0.816 228 Q N 1.840 121.595 119.800 -0.075 0.000 2.061 228 Q HA -0.007 4.331 4.340 -0.004 0.000 0.195 228 Q C 0.950 176.840 176.000 -0.183 0.000 0.967 228 Q CA 1.376 57.099 55.803 -0.132 0.000 0.829 228 Q CB -0.376 28.259 28.738 -0.172 0.000 0.900 228 Q HN 0.664 nan 8.270 nan 0.000 0.450 229 H N 0.825 119.842 119.070 -0.088 0.000 2.629 229 H HA 0.046 4.599 4.556 -0.004 0.000 0.357 229 H C 1.026 176.310 175.328 -0.073 0.000 1.121 229 H CA 0.116 56.123 56.048 -0.068 0.000 1.406 229 H CB 1.246 30.975 29.762 -0.055 0.000 1.456 229 H HN 0.297 nan 8.280 nan 0.000 0.579 230 E N 2.559 122.809 120.200 0.083 0.000 2.077 230 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 230 E C 1.722 178.359 176.600 0.061 0.000 0.989 230 E CA 0.834 57.265 56.400 0.051 0.000 0.800 230 E CB 0.227 29.960 29.700 0.054 0.000 0.746 230 E HN 0.524 nan 8.360 nan 0.000 0.452 231 R N -0.372 120.189 120.500 0.101 0.000 2.096 231 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 231 R C 2.407 178.724 176.300 0.027 0.000 1.127 231 R CA 1.794 57.982 56.100 0.148 0.000 0.968 231 R CB -0.289 30.163 30.300 0.253 0.000 0.861 231 R HN 0.181 nan 8.270 nan 0.000 0.440 232 T N 0.936 115.316 114.554 -0.290 0.000 2.821 232 T HA -0.103 4.245 4.350 -0.004 0.000 0.267 232 T C 1.565 176.136 174.700 -0.214 0.000 1.046 232 T CA 1.194 62.841 62.100 -0.755 0.000 1.139 232 T CB -0.005 68.422 68.868 -0.734 0.000 0.871 232 T HN 0.282 nan 8.240 nan 0.000 0.454 233 K N 1.295 121.647 120.400 -0.080 0.000 2.026 233 K HA 0.056 4.373 4.320 -0.004 0.000 0.208 233 K C 2.741 179.365 176.600 0.041 0.000 1.048 233 K CA 1.203 57.487 56.287 -0.006 0.000 0.929 233 K CB -0.325 32.175 32.500 -0.000 0.000 0.713 233 K HN 0.267 nan 8.250 nan 0.000 0.439 234 A N 1.259 124.119 122.820 0.068 0.000 1.877 234 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 234 A C 2.035 179.695 177.584 0.127 0.000 1.186 234 A CA 1.319 53.410 52.037 0.091 0.000 0.620 234 A CB -0.791 18.277 19.000 0.114 0.000 0.822 234 A HN 0.370 nan 8.150 nan 0.000 0.443 235 F N 0.582 120.568 119.950 0.059 0.000 2.161 235 F HA -0.125 4.400 4.527 -0.004 0.000 0.300 235 F C 1.665 177.523 175.800 0.096 0.000 1.089 235 F CA 1.756 59.833 58.000 0.129 0.000 1.282 235 F CB -0.119 39.037 39.000 0.261 0.000 1.010 235 F HN 0.131 nan 8.300 nan 0.000 0.485 236 L N -0.599 120.695 121.223 0.118 0.000 2.558 236 L HA 0.064 4.402 4.340 -0.004 0.000 0.225 236 L C 1.038 177.884 176.870 -0.040 0.000 1.128 236 L CA -0.200 54.668 54.840 0.046 0.000 0.868 236 L CB -0.771 41.393 42.059 0.175 0.000 1.006 236 L HN -0.104 nan 8.230 nan 0.000 0.454 237 S N 0.637 116.313 115.700 -0.040 0.000 2.568 237 S HA 0.085 4.553 4.470 -0.004 0.000 0.282 237 S C 0.232 174.759 174.600 -0.122 0.000 1.338 237 S CA -0.134 58.032 58.200 -0.057 0.000 1.045 237 S CB 0.951 64.136 63.200 -0.025 0.000 0.873 237 S HN 0.083 nan 8.310 nan 0.000 0.516 238 K N 2.141 122.447 120.400 -0.157 0.000 2.172 238 K HA 0.471 4.788 4.320 -0.004 0.000 0.276 238 K C -1.208 175.181 176.600 -0.352 0.000 1.013 238 K CA -0.327 55.795 56.287 -0.275 0.000 0.913 238 K CB 0.626 32.922 32.500 -0.342 0.000 1.055 238 K HN 0.289 nan 8.250 nan 0.000 0.461 239 V N 5.488 125.189 119.914 -0.356 0.000 2.628 239 V HA 0.505 4.622 4.120 -0.004 0.000 0.306 239 V C -0.421 175.437 176.094 -0.393 0.000 1.045 239 V CA -0.698 61.438 62.300 -0.274 0.000 0.905 239 V CB 1.102 32.856 31.823 -0.115 0.000 0.997 239 V HN 0.673 nan 8.190 nan 0.000 0.436 240 F N 0.000 119.941 119.950 -0.015 0.000 2.286 240 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 240 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 240 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574