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 2ntm_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHMYLGRIL AVGRNSNGSF VAYRVSSRSF PNRTTSIQEE RVAVVPVEGH DATA SEQUENCE ERDVFRNPYI AYNCIRIVGD TAVVSNGSHT DTIADKVALG MNLRDAIGLS DATA SEQUENCE LLAMDYEKDE LNTPRIAAAI NGSEAFIGIV TADGLMVSRV PEETPVYIST DATA SEQUENCE YEQTEPAATE FKAGSPEEAA EFILKGGEFA AFTHPVTAAA AFNDGEGWNL DATA SEQUENCE ATREM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -2 G C 0.000 174.978 174.900 0.131 0.000 0.946 -2 G CA 0.000 45.173 45.100 0.121 0.000 0.502 -1 S N 0.226 116.011 115.700 0.141 0.000 2.423 -1 S HA 0.040 4.508 4.470 -0.003 0.000 0.231 -1 S C 0.777 175.385 174.600 0.014 0.000 1.014 -1 S CA 0.751 58.988 58.200 0.063 0.000 0.965 -1 S CB -0.218 63.002 63.200 0.033 0.000 0.785 -1 S HN 0.493 nan 8.310 nan 0.000 0.495 0 H N 0.433 119.553 119.070 0.084 0.000 2.517 0 H HA 0.411 4.966 4.556 -0.002 0.000 0.317 0 H C 0.517 175.939 175.328 0.157 0.000 1.080 0 H CA -0.284 55.836 56.048 0.120 0.000 1.301 0 H CB 1.029 30.859 29.762 0.113 0.000 1.425 0 H HN 0.180 nan 8.280 nan 0.000 0.471 1 M N 2.048 121.822 119.600 0.290 0.000 2.306 1 M HA 0.055 4.534 4.480 -0.003 0.000 0.292 1 M C -0.518 176.027 176.300 0.408 0.000 1.018 1 M CA -0.190 55.306 55.300 0.327 0.000 1.007 1 M CB -0.252 32.491 32.600 0.239 0.000 1.510 1 M HN 0.494 nan 8.290 nan 0.000 0.537 2 Y N 1.942 122.394 120.300 0.252 0.000 2.477 2 Y HA 0.322 4.871 4.550 -0.002 0.000 0.349 2 Y C 0.539 176.581 175.900 0.236 0.000 0.977 2 Y CA -0.209 58.053 58.100 0.269 0.000 1.214 2 Y CB 0.381 39.005 38.460 0.273 0.000 1.124 2 Y HN 0.108 nan 8.280 nan 0.000 0.521 3 L N 5.813 126.944 121.223 -0.152 0.000 2.592 3 L HA 0.287 4.626 4.340 -0.003 0.000 0.227 3 L C 1.452 178.130 176.870 -0.319 0.000 1.127 3 L CA 0.415 55.117 54.840 -0.230 0.000 0.884 3 L CB -0.832 41.016 42.059 -0.352 0.000 1.065 3 L HN 0.995 nan 8.230 nan 0.000 0.457 4 G N 0.983 109.367 108.800 -0.695 0.000 2.512 4 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.254 4 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.254 4 G C -0.254 174.518 174.900 -0.215 0.000 1.199 4 G CA -0.392 44.443 45.100 -0.441 0.000 0.941 4 G HN 0.222 nan 8.290 nan 0.000 0.569 5 R N 0.047 120.436 120.500 -0.186 0.000 2.491 5 R HA 0.678 5.016 4.340 -0.003 0.000 0.283 5 R C 0.400 176.595 176.300 -0.174 0.000 1.072 5 R CA 0.160 56.160 56.100 -0.167 0.000 1.048 5 R CB 0.230 30.502 30.300 -0.047 0.000 0.983 5 R HN 0.527 nan 8.270 nan 0.000 0.450 6 I N 4.311 124.751 120.570 -0.215 0.000 2.608 6 I HA 0.449 4.618 4.170 -0.003 0.000 0.295 6 I C -0.932 175.192 176.117 0.012 0.000 1.049 6 I CA -1.348 59.930 61.300 -0.037 0.000 1.063 6 I CB 1.599 39.651 38.000 0.087 0.000 1.248 6 I HN 0.357 nan 8.210 nan 0.000 0.424 7 L N 3.699 125.037 121.223 0.191 0.000 2.350 7 L HA 1.101 5.439 4.340 -0.003 0.000 0.260 7 L C -0.869 176.163 176.870 0.270 0.000 1.015 7 L CA -0.521 54.472 54.840 0.255 0.000 0.821 7 L CB 1.933 44.165 42.059 0.289 0.000 1.370 7 L HN 0.663 nan 8.230 nan 0.000 0.416 8 A N 1.080 124.029 122.820 0.215 0.000 2.556 8 A HA 0.958 5.277 4.320 -0.003 0.000 0.294 8 A C -1.429 176.156 177.584 0.003 0.000 1.091 8 A CA -0.287 51.877 52.037 0.212 0.000 0.704 8 A CB 2.022 21.184 19.000 0.270 0.000 1.300 8 A HN 1.733 nan 8.150 nan 0.000 0.406 9 V N -0.313 119.502 119.914 -0.165 0.000 3.204 9 V HA 0.929 5.047 4.120 -0.003 0.000 0.298 9 V C -0.073 175.598 176.094 -0.706 0.000 1.328 9 V CA 0.866 62.855 62.300 -0.518 0.000 1.035 9 V CB 2.027 33.696 31.823 -0.257 0.000 1.095 9 V HN 2.718 nan 8.190 nan 0.000 0.442 10 G N 4.050 112.245 108.800 -1.007 0.000 2.356 10 G HA2 0.371 4.329 3.960 -0.003 0.000 0.288 10 G HA3 0.371 4.329 3.960 -0.003 0.000 0.288 10 G C -1.824 172.771 174.900 -0.508 0.000 1.302 10 G CA -0.773 43.973 45.100 -0.589 0.000 0.887 10 G HN 0.910 nan 8.290 nan 0.000 0.521 11 R N 0.467 120.913 120.500 -0.089 0.000 2.575 11 R HA 0.590 4.928 4.340 -0.003 0.000 0.293 11 R C -0.304 176.108 176.300 0.186 0.000 0.983 11 R CA -0.906 55.221 56.100 0.044 0.000 0.887 11 R CB 1.963 32.249 30.300 -0.023 0.000 1.184 11 R HN 0.793 nan 8.270 nan 0.000 0.445 12 N N -0.425 118.428 118.700 0.255 0.000 3.184 12 N HA 0.109 4.847 4.740 -0.003 0.000 0.353 12 N C 0.648 176.247 175.510 0.149 0.000 1.441 12 N CA -0.717 52.463 53.050 0.216 0.000 0.723 12 N CB -0.027 38.612 38.487 0.254 0.000 1.547 12 N HN 0.362 nan 8.380 nan 0.000 0.624 13 S N -1.545 114.229 115.700 0.123 0.000 2.474 13 S HA -0.035 4.434 4.470 -0.003 0.000 0.235 13 S C 0.504 175.171 174.600 0.111 0.000 0.997 13 S CA 0.548 58.801 58.200 0.089 0.000 0.949 13 S CB -0.679 62.557 63.200 0.060 0.000 0.766 13 S HN 0.531 nan 8.310 nan 0.000 0.517 14 N N 1.469 120.284 118.700 0.192 0.000 2.299 14 N HA 0.347 5.085 4.740 -0.003 0.000 0.187 14 N C 0.889 176.636 175.510 0.395 0.000 1.099 14 N CA 0.815 54.027 53.050 0.269 0.000 0.867 14 N CB 1.017 39.648 38.487 0.240 0.000 0.974 14 N HN 0.650 nan 8.380 nan 0.000 0.477 15 G N -0.269 108.657 108.800 0.210 0.000 2.334 15 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.315 15 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.315 15 G C -1.405 173.271 174.900 -0.374 0.000 1.284 15 G CA -0.785 44.238 45.100 -0.129 0.000 0.985 15 G HN 0.039 nan 8.290 nan 0.000 0.504 16 S N -0.395 114.946 115.700 -0.599 0.000 2.616 16 S HA 0.898 5.366 4.470 -0.003 0.000 0.277 16 S C -0.424 173.910 174.600 -0.443 0.000 1.234 16 S CA 0.367 58.309 58.200 -0.430 0.000 1.028 16 S CB 0.865 63.884 63.200 -0.301 0.000 0.988 16 S HN 1.557 nan 8.310 nan 0.000 0.522 17 F N -0.594 119.274 119.950 -0.137 0.000 2.741 17 F HA 0.783 5.309 4.527 -0.002 0.000 0.313 17 F C -1.411 174.438 175.800 0.082 0.000 1.153 17 F CA -1.388 56.662 58.000 0.083 0.000 0.931 17 F CB 0.943 39.989 39.000 0.076 0.000 1.335 17 F HN 0.463 nan 8.300 nan 0.000 0.460 18 V N -0.819 119.229 119.914 0.224 0.000 2.851 18 V HA 1.006 5.125 4.120 -0.003 0.000 0.307 18 V C -1.120 175.140 176.094 0.276 0.000 1.129 18 V CA -0.468 61.861 62.300 0.050 0.000 0.932 18 V CB 0.775 32.545 31.823 -0.088 0.000 1.024 18 V HN 1.854 nan 8.190 nan 0.000 0.426 19 A N 3.562 126.531 122.820 0.249 0.000 2.454 19 A HA 0.976 5.294 4.320 -0.003 0.000 0.302 19 A C -1.692 176.053 177.584 0.269 0.000 1.079 19 A CA -0.785 51.414 52.037 0.270 0.000 0.731 19 A CB 2.081 21.249 19.000 0.279 0.000 1.299 19 A HN 1.824 nan 8.150 nan 0.000 0.413 20 Y N 0.675 121.031 120.300 0.094 0.000 2.544 20 Y HA 0.723 5.272 4.550 -0.003 0.000 0.342 20 Y C -0.551 175.396 175.900 0.078 0.000 1.062 20 Y CA -0.652 57.496 58.100 0.080 0.000 1.023 20 Y CB 1.694 40.201 38.460 0.079 0.000 1.308 20 Y HN 0.872 nan 8.280 nan 0.000 0.457 21 R N 4.926 125.091 120.500 -0.559 0.000 2.515 21 R HA 0.630 4.969 4.340 -0.003 0.000 0.278 21 R C -2.243 173.758 176.300 -0.499 0.000 1.107 21 R CA -0.607 55.284 56.100 -0.347 0.000 0.945 21 R CB 1.567 31.785 30.300 -0.137 0.000 1.219 21 R HN 0.582 nan 8.270 nan 0.000 0.434 22 V N 2.666 122.435 119.914 -0.241 0.000 2.732 22 V HA 0.390 4.508 4.120 -0.003 0.000 0.297 22 V C -0.080 176.042 176.094 0.047 0.000 1.060 22 V CA -0.043 62.215 62.300 -0.070 0.000 1.038 22 V CB 1.674 33.557 31.823 0.100 0.000 1.003 22 V HN 0.812 nan 8.190 nan 0.000 0.481 23 S N 2.353 118.130 115.700 0.129 0.000 2.668 23 S HA 0.596 5.064 4.470 -0.003 0.000 0.277 23 S C -0.647 174.199 174.600 0.410 0.000 1.170 23 S CA -0.470 57.897 58.200 0.278 0.000 0.994 23 S CB 1.719 65.075 63.200 0.259 0.000 1.051 23 S HN 0.818 nan 8.310 nan 0.000 0.484 24 S N 1.649 117.589 115.700 0.402 0.000 2.588 24 S HA 0.578 5.047 4.470 -0.003 0.000 0.275 24 S C 0.347 174.989 174.600 0.069 0.000 1.130 24 S CA -0.702 57.702 58.200 0.340 0.000 0.855 24 S CB 1.375 64.754 63.200 0.299 0.000 1.116 24 S HN 0.685 nan 8.310 nan 0.000 0.472 25 R N 0.764 121.200 120.500 -0.107 0.000 2.102 25 R HA 0.145 4.484 4.340 -0.003 0.000 0.208 25 R C 1.479 177.669 176.300 -0.184 0.000 1.131 25 R CA 1.085 56.933 56.100 -0.420 0.000 1.054 25 R CB -0.301 29.678 30.300 -0.535 0.000 0.954 25 R HN 0.688 nan 8.270 nan 0.000 0.465 26 S N -0.456 115.195 115.700 -0.083 0.000 2.572 26 S HA 0.238 4.706 4.470 -0.003 0.000 0.228 26 S C 0.001 174.302 174.600 -0.498 0.000 0.963 26 S CA -0.358 57.697 58.200 -0.241 0.000 0.939 26 S CB 0.194 63.229 63.200 -0.275 0.000 0.804 26 S HN 0.122 nan 8.310 nan 0.000 0.480 27 F N 1.050 121.006 119.950 0.011 0.000 2.664 27 F HA 0.399 4.924 4.527 -0.002 0.000 0.353 27 F C -2.616 173.188 175.800 0.007 0.000 1.498 27 F CA -1.655 56.350 58.000 0.008 0.000 1.109 27 F CB 1.668 40.698 39.000 0.050 0.000 1.728 27 F HN 0.015 nan 8.300 nan 0.000 0.580 28 P HA 0.014 nan 4.420 nan 0.000 0.235 28 P C -0.301 177.014 177.300 0.026 0.000 1.177 28 P CA 0.716 63.857 63.100 0.068 0.000 0.785 28 P CB 0.125 31.848 31.700 0.038 0.000 0.885 29 N N 1.230 119.899 118.700 -0.051 0.000 3.027 29 N HA 0.124 4.863 4.740 -0.003 0.000 0.309 29 N C -0.004 175.501 175.510 -0.007 0.000 1.222 29 N CA 0.006 52.973 53.050 -0.139 0.000 1.187 29 N CB -0.245 37.879 38.487 -0.606 0.000 1.458 29 N HN 0.089 nan 8.380 nan 0.000 0.535 30 R N -0.172 120.351 120.500 0.039 0.000 2.710 30 R HA 0.545 4.883 4.340 -0.003 0.000 0.270 30 R C -0.975 175.355 176.300 0.050 0.000 1.021 30 R CA -0.739 55.391 56.100 0.050 0.000 0.889 30 R CB 2.254 32.587 30.300 0.056 0.000 1.243 30 R HN 0.127 nan 8.270 nan 0.000 0.464 31 T N -0.359 114.217 114.554 0.037 0.000 2.739 31 T HA 0.410 4.759 4.350 -0.003 0.000 0.303 31 T C -1.435 173.281 174.700 0.025 0.000 1.389 31 T CA -0.507 61.617 62.100 0.040 0.000 1.001 31 T CB 1.814 70.707 68.868 0.042 0.000 1.436 31 T HN 0.647 nan 8.240 nan 0.000 0.500 32 T N 0.524 115.101 114.554 0.038 0.000 2.771 32 T HA 0.659 5.007 4.350 -0.003 0.000 0.281 32 T C -0.257 174.458 174.700 0.024 0.000 0.982 32 T CA -0.723 61.396 62.100 0.032 0.000 0.978 32 T CB 1.274 70.182 68.868 0.067 0.000 0.930 32 T HN 0.567 nan 8.240 nan 0.000 0.447 33 S N 3.848 119.552 115.700 0.007 0.000 2.530 33 S HA 0.501 4.970 4.470 -0.003 0.000 0.322 33 S C 0.026 174.631 174.600 0.008 0.000 1.085 33 S CA -0.978 57.227 58.200 0.009 0.000 1.096 33 S CB -0.158 63.043 63.200 0.001 0.000 0.988 33 S HN 0.683 nan 8.310 nan 0.000 0.466 34 I N 4.804 125.385 120.570 0.019 0.000 2.588 34 I HA 0.236 4.404 4.170 -0.003 0.000 0.283 34 I C 0.658 176.783 176.117 0.014 0.000 1.119 34 I CA -0.177 61.136 61.300 0.021 0.000 1.419 34 I CB 0.578 38.598 38.000 0.034 0.000 1.394 34 I HN 0.593 nan 8.210 nan 0.000 0.562 35 Q N 3.631 123.436 119.800 0.009 0.000 3.093 35 Q HA 0.304 4.643 4.340 -0.003 0.000 0.330 35 Q C -0.889 175.117 176.000 0.009 0.000 0.947 35 Q CA -0.878 54.929 55.803 0.006 0.000 0.801 35 Q CB 0.789 29.525 28.738 -0.003 0.000 1.470 35 Q HN 0.548 nan 8.270 nan 0.000 0.498 36 E N 1.462 121.666 120.200 0.007 0.000 2.328 36 E HA -0.037 4.311 4.350 -0.003 0.000 0.265 36 E C -0.380 176.223 176.600 0.005 0.000 1.057 36 E CA 0.338 56.744 56.400 0.010 0.000 0.916 36 E CB 0.188 29.893 29.700 0.009 0.000 0.993 36 E HN 0.362 nan 8.360 nan 0.000 0.446 37 E N 1.382 121.590 120.200 0.014 0.000 3.547 37 E HA -0.270 4.078 4.350 -0.003 0.000 0.300 37 E C -0.471 176.116 176.600 -0.020 0.000 0.857 37 E CA 1.622 58.026 56.400 0.005 0.000 1.039 37 E CB -1.374 28.324 29.700 -0.004 0.000 1.524 37 E HN 0.807 nan 8.360 nan 0.000 0.457 38 R N -2.117 118.373 120.500 -0.016 0.000 2.781 38 R HA 0.741 5.079 4.340 -0.003 0.000 0.269 38 R C -0.833 175.454 176.300 -0.021 0.000 1.025 38 R CA -0.988 55.091 56.100 -0.035 0.000 0.914 38 R CB 1.577 31.850 30.300 -0.045 0.000 1.236 38 R HN -0.106 nan 8.270 nan 0.000 0.465 39 V N 0.708 120.601 119.914 -0.034 0.000 2.525 39 V HA 0.759 4.878 4.120 -0.003 0.000 0.299 39 V C -0.454 175.611 176.094 -0.049 0.000 1.034 39 V CA -0.538 61.750 62.300 -0.021 0.000 0.863 39 V CB 1.439 33.265 31.823 0.005 0.000 0.999 39 V HN 0.989 nan 8.190 nan 0.000 0.423 40 A N 4.300 127.088 122.820 -0.052 0.000 2.299 40 A HA 0.913 5.231 4.320 -0.003 0.000 0.332 40 A C -0.768 176.742 177.584 -0.122 0.000 1.131 40 A CA -0.645 51.333 52.037 -0.098 0.000 0.844 40 A CB 1.769 20.717 19.000 -0.087 0.000 1.251 40 A HN 0.661 nan 8.150 nan 0.000 0.486 41 V N 1.828 121.588 119.914 -0.257 0.000 2.334 41 V HA 0.521 4.639 4.120 -0.003 0.000 0.281 41 V C -0.239 175.690 176.094 -0.275 0.000 1.016 41 V CA -0.203 61.928 62.300 -0.282 0.000 0.832 41 V CB 0.808 32.296 31.823 -0.557 0.000 0.999 41 V HN 1.009 nan 8.190 nan 0.000 0.439 42 V N 3.928 123.763 119.914 -0.132 0.000 3.040 42 V HA 0.792 4.911 4.120 -0.003 0.000 0.312 42 V C -2.888 173.192 176.094 -0.024 0.000 1.115 42 V CA -2.971 59.277 62.300 -0.088 0.000 0.998 42 V CB 2.209 34.002 31.823 -0.051 0.000 1.042 42 V HN 0.571 nan 8.190 nan 0.000 0.433 43 P HA 0.270 nan 4.420 nan 0.000 0.270 43 P C -0.485 176.872 177.300 0.095 0.000 1.223 43 P CA -0.055 63.090 63.100 0.075 0.000 0.785 43 P CB 0.523 32.297 31.700 0.122 0.000 0.923 44 V N 1.384 121.381 119.914 0.138 0.000 2.785 44 V HA 0.086 4.204 4.120 -0.003 0.000 0.300 44 V C 0.670 176.872 176.094 0.179 0.000 1.062 44 V CA -0.517 61.869 62.300 0.143 0.000 1.029 44 V CB 0.216 32.129 31.823 0.150 0.000 1.024 44 V HN 0.553 nan 8.190 nan 0.000 0.477 45 E N 2.251 122.515 120.200 0.107 0.000 2.829 45 E HA 0.097 4.446 4.350 -0.003 0.000 0.264 45 E C 1.225 177.835 176.600 0.016 0.000 0.922 45 E CA 1.134 57.571 56.400 0.061 0.000 0.960 45 E CB -0.023 29.701 29.700 0.039 0.000 0.918 45 E HN 1.136 nan 8.360 nan 0.000 0.497 46 G N 3.167 111.944 108.800 -0.039 0.000 2.176 46 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.253 46 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.253 46 G C 0.387 175.081 174.900 -0.343 0.000 0.979 46 G CA 0.139 45.130 45.100 -0.180 0.000 0.641 46 G HN 0.723 nan 8.290 nan 0.000 0.530 47 H N -0.445 118.665 119.070 0.066 0.000 2.916 47 H HA 0.231 4.785 4.556 -0.003 0.000 0.262 47 H C 1.891 177.286 175.328 0.112 0.000 1.178 47 H CA 0.493 56.595 56.048 0.089 0.000 1.090 47 H CB 0.583 30.401 29.762 0.093 0.000 1.657 47 H HN 0.460 nan 8.280 nan 0.000 0.601 48 E N 1.275 121.580 120.200 0.175 0.000 2.169 48 E HA -0.200 4.148 4.350 -0.003 0.000 0.202 48 E C 2.010 178.775 176.600 0.274 0.000 1.016 48 E CA 1.153 57.663 56.400 0.184 0.000 0.817 48 E CB -0.031 29.759 29.700 0.150 0.000 0.736 48 E HN 0.362 nan 8.360 nan 0.000 0.462 49 R N 0.558 121.214 120.500 0.259 0.000 2.159 49 R HA -0.147 4.191 4.340 -0.003 0.000 0.237 49 R C 1.569 178.101 176.300 0.388 0.000 1.131 49 R CA 1.253 57.553 56.100 0.333 0.000 0.982 49 R CB -0.268 30.133 30.300 0.168 0.000 0.868 49 R HN 0.243 nan 8.270 nan 0.000 0.453 50 D N 0.438 121.021 120.400 0.306 0.000 2.149 50 D HA -0.164 4.475 4.640 -0.003 0.000 0.194 50 D C 1.856 178.247 176.300 0.151 0.000 1.001 50 D CA 1.178 55.356 54.000 0.297 0.000 0.849 50 D CB -0.257 40.739 40.800 0.327 0.000 0.939 50 D HN 0.025 nan 8.370 nan 0.000 0.449 51 V N 0.389 120.325 119.914 0.036 0.000 2.546 51 V HA -0.245 3.874 4.120 -0.003 0.000 0.254 51 V C 1.728 177.596 176.094 -0.376 0.000 1.076 51 V CA 1.302 63.462 62.300 -0.233 0.000 1.087 51 V CB -0.549 31.034 31.823 -0.401 0.000 0.674 51 V HN 0.137 nan 8.190 nan 0.000 0.470 52 F N -0.643 119.316 119.950 0.014 0.000 2.765 52 F HA 0.201 4.726 4.527 -0.002 0.000 0.302 52 F C 2.145 177.955 175.800 0.016 0.000 1.111 52 F CA 0.296 58.299 58.000 0.006 0.000 1.359 52 F CB -0.127 38.883 39.000 0.016 0.000 1.097 52 F HN -0.012 nan 8.300 nan 0.000 0.577 53 R N -0.804 119.794 120.500 0.162 0.000 2.344 53 R HA 0.163 4.502 4.340 -0.003 0.000 0.209 53 R C -0.004 176.342 176.300 0.077 0.000 0.886 53 R CA 0.145 56.337 56.100 0.153 0.000 1.040 53 R CB 0.326 30.765 30.300 0.232 0.000 1.114 53 R HN -0.048 nan 8.270 nan 0.000 0.547 54 N N 0.495 119.164 118.700 -0.052 0.000 2.599 54 N HA 0.098 4.837 4.740 -0.003 0.000 0.283 54 N C -2.508 172.821 175.510 -0.301 0.000 1.160 54 N CA -1.491 51.444 53.050 -0.192 0.000 0.869 54 N CB 1.982 40.252 38.487 -0.362 0.000 1.448 54 N HN -0.189 nan 8.380 nan 0.000 0.535 55 P HA 0.044 nan 4.420 nan 0.000 0.247 55 P C -0.102 176.935 177.300 -0.440 0.000 1.225 55 P CA 0.622 63.440 63.100 -0.470 0.000 0.768 55 P CB -0.230 31.147 31.700 -0.539 0.000 1.020 56 Y N -0.347 119.925 120.300 -0.045 0.000 2.584 56 Y HA 0.288 4.836 4.550 -0.003 0.000 0.254 56 Y C 2.156 178.142 175.900 0.144 0.000 1.177 56 Y CA -0.622 57.498 58.100 0.033 0.000 1.216 56 Y CB -0.020 38.444 38.460 0.005 0.000 1.172 56 Y HN -0.111 nan 8.280 nan 0.000 0.529 57 I N -2.502 118.128 120.570 0.100 0.000 3.462 57 I HA 0.428 4.596 4.170 -0.003 0.000 0.290 57 I C 0.885 176.946 176.117 -0.093 0.000 1.236 57 I CA -0.098 61.230 61.300 0.047 0.000 1.418 57 I CB 0.241 38.095 38.000 -0.243 0.000 1.102 57 I HN -0.020 nan 8.210 nan 0.000 0.441 58 A N 1.501 124.256 122.820 -0.108 0.000 2.331 58 A HA 0.788 5.106 4.320 -0.003 0.000 0.320 58 A C -1.109 176.351 177.584 -0.207 0.000 1.138 58 A CA -0.340 51.516 52.037 -0.302 0.000 0.790 58 A CB 0.577 19.468 19.000 -0.181 0.000 1.206 58 A HN 0.479 nan 8.150 nan 0.000 0.470 59 Y N -0.560 119.711 120.300 -0.049 0.000 2.717 59 Y HA 0.404 4.953 4.550 -0.002 0.000 0.345 59 Y C -1.027 174.807 175.900 -0.108 0.000 1.187 59 Y CA -1.838 56.215 58.100 -0.078 0.000 1.128 59 Y CB 0.239 38.652 38.460 -0.078 0.000 1.360 59 Y HN 0.472 nan 8.280 nan 0.000 0.467 60 N N 1.011 119.732 118.700 0.034 0.000 2.497 60 N HA 0.225 4.964 4.740 -0.003 0.000 0.268 60 N C 0.564 176.064 175.510 -0.016 0.000 1.171 60 N CA 0.363 53.390 53.050 -0.038 0.000 0.948 60 N CB 1.418 39.870 38.487 -0.059 0.000 1.069 60 N HN 0.974 nan 8.380 nan 0.000 0.460 61 C N 1.002 120.235 119.300 -0.112 0.000 2.865 61 C HA 0.502 4.960 4.460 -0.003 0.000 0.280 61 C C 0.744 175.541 174.990 -0.321 0.000 1.255 61 C CA -0.477 58.349 59.018 -0.319 0.000 1.705 61 C CB -0.768 26.607 27.740 -0.609 0.000 2.080 61 C HN 0.565 nan 8.230 nan 0.000 0.591 62 I N 1.217 121.674 120.570 -0.189 0.000 2.619 62 I HA 0.536 4.705 4.170 -0.003 0.000 0.292 62 I C -0.884 175.147 176.117 -0.143 0.000 1.100 62 I CA -0.426 60.777 61.300 -0.163 0.000 1.043 62 I CB 1.688 39.627 38.000 -0.103 0.000 1.239 62 I HN 0.044 nan 8.210 nan 0.000 0.420 63 R N 5.687 126.082 120.500 -0.174 0.000 2.686 63 R HA 0.626 4.964 4.340 -0.003 0.000 0.283 63 R C -1.435 174.737 176.300 -0.213 0.000 0.978 63 R CA -0.871 55.136 56.100 -0.155 0.000 0.897 63 R CB 2.806 33.025 30.300 -0.136 0.000 1.192 63 R HN 0.425 nan 8.270 nan 0.000 0.457 64 I N 3.784 124.248 120.570 -0.178 0.000 2.389 64 I HA 0.306 4.474 4.170 -0.003 0.000 0.288 64 I C 0.045 176.086 176.117 -0.126 0.000 0.999 64 I CA -0.880 60.283 61.300 -0.228 0.000 1.129 64 I CB 1.766 39.667 38.000 -0.165 0.000 1.288 64 I HN 0.278 nan 8.210 nan 0.000 0.444 65 V N 3.359 123.197 119.914 -0.127 0.000 2.398 65 V HA 0.905 5.023 4.120 -0.003 0.000 0.282 65 V C 0.456 176.541 176.094 -0.016 0.000 1.014 65 V CA 0.142 62.407 62.300 -0.057 0.000 0.838 65 V CB 0.571 32.358 31.823 -0.061 0.000 1.018 65 V HN 1.099 nan 8.190 nan 0.000 0.432 66 G N 4.700 113.517 108.800 0.028 0.000 2.561 66 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.289 66 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.289 66 G C 0.258 175.250 174.900 0.154 0.000 1.169 66 G CA 0.800 45.942 45.100 0.070 0.000 0.980 66 G HN 0.768 nan 8.290 nan 0.000 0.550 67 D N 1.562 122.059 120.400 0.161 0.000 2.328 67 D HA 0.297 4.935 4.640 -0.003 0.000 0.221 67 D C 0.857 177.375 176.300 0.364 0.000 1.072 67 D CA 1.061 55.231 54.000 0.283 0.000 0.850 67 D CB 0.223 41.119 40.800 0.161 0.000 0.922 67 D HN 0.362 nan 8.370 nan 0.000 0.516 68 T N 0.425 115.049 114.554 0.117 0.000 2.855 68 T HA 0.692 5.041 4.350 -0.003 0.000 0.281 68 T C -0.287 174.178 174.700 -0.391 0.000 1.007 68 T CA -0.700 61.372 62.100 -0.046 0.000 1.009 68 T CB 2.203 71.046 68.868 -0.041 0.000 0.983 68 T HN -0.040 nan 8.240 nan 0.000 0.455 69 A N 2.632 125.090 122.820 -0.604 0.000 2.318 69 A HA 0.771 5.089 4.320 -0.003 0.000 0.317 69 A C -0.644 176.673 177.584 -0.446 0.000 1.159 69 A CA -0.612 50.910 52.037 -0.859 0.000 0.799 69 A CB 0.864 18.834 19.000 -1.716 0.000 1.194 69 A HN 0.670 nan 8.150 nan 0.000 0.479 70 V N 2.367 122.077 119.914 -0.340 0.000 2.555 70 V HA 0.724 4.842 4.120 -0.003 0.000 0.302 70 V C -0.406 175.559 176.094 -0.215 0.000 1.038 70 V CA -0.561 61.605 62.300 -0.224 0.000 0.887 70 V CB 1.561 33.278 31.823 -0.176 0.000 0.991 70 V HN 0.907 nan 8.190 nan 0.000 0.434 71 V N 3.900 123.708 119.914 -0.175 0.000 2.888 71 V HA 0.977 5.096 4.120 -0.003 0.000 0.309 71 V C -0.561 175.425 176.094 -0.179 0.000 1.114 71 V CA 0.508 62.702 62.300 -0.177 0.000 0.940 71 V CB 2.345 34.111 31.823 -0.094 0.000 1.021 71 V HN 1.288 nan 8.190 nan 0.000 0.426 72 S N 3.839 119.354 115.700 -0.309 0.000 2.615 72 S HA 0.388 4.857 4.470 -0.003 0.000 0.268 72 S C -0.412 173.902 174.600 -0.477 0.000 1.146 72 S CA -0.108 57.905 58.200 -0.312 0.000 0.818 72 S CB 1.573 64.459 63.200 -0.524 0.000 1.111 72 S HN 1.215 nan 8.310 nan 0.000 0.465 73 N N 0.688 119.230 118.700 -0.262 0.000 2.276 73 N HA 0.368 5.106 4.740 -0.003 0.000 0.212 73 N C 0.457 175.354 175.510 -1.020 0.000 1.127 73 N CA 0.427 53.309 53.050 -0.279 0.000 0.834 73 N CB 0.499 39.013 38.487 0.043 0.000 1.014 73 N HN 1.050 nan 8.380 nan 0.000 0.491 74 G N -0.573 107.581 108.800 -1.076 0.000 2.561 74 G HA2 0.242 4.201 3.960 -0.003 0.000 0.310 74 G HA3 0.242 4.201 3.960 -0.003 0.000 0.310 74 G C 0.131 174.740 174.900 -0.484 0.000 1.292 74 G CA -0.030 44.532 45.100 -0.896 0.000 0.811 74 G HN 0.088 nan 8.290 nan 0.000 0.482 75 S N -0.135 115.520 115.700 -0.074 0.000 2.469 75 S HA -0.164 4.304 4.470 -0.003 0.000 0.238 75 S C 1.872 176.441 174.600 -0.051 0.000 0.998 75 S CA 1.925 60.120 58.200 -0.008 0.000 0.957 75 S CB -0.707 62.532 63.200 0.065 0.000 0.764 75 S HN 0.842 nan 8.310 nan 0.000 0.514 76 H N 0.672 119.688 119.070 -0.090 0.000 2.518 76 H HA -0.001 4.553 4.556 -0.003 0.000 0.289 76 H C 1.606 176.882 175.328 -0.087 0.000 1.051 76 H CA 1.341 57.338 56.048 -0.086 0.000 1.280 76 H CB -1.664 28.038 29.762 -0.100 0.000 1.380 76 H HN 0.349 nan 8.280 nan 0.000 0.566 77 T N 1.374 115.691 114.554 -0.395 0.000 2.778 77 T HA -0.138 4.210 4.350 -0.003 0.000 0.269 77 T C 1.278 175.890 174.700 -0.147 0.000 1.050 77 T CA 1.832 63.763 62.100 -0.281 0.000 1.137 77 T CB -0.107 68.586 68.868 -0.292 0.000 0.860 77 T HN 0.506 nan 8.240 nan 0.000 0.468 78 D N 0.141 120.479 120.400 -0.102 0.000 2.271 78 D HA 0.033 4.672 4.640 -0.003 0.000 0.206 78 D C 2.241 178.513 176.300 -0.047 0.000 0.967 78 D CA 0.776 54.736 54.000 -0.066 0.000 0.867 78 D CB -0.300 40.473 40.800 -0.046 0.000 0.960 78 D HN 0.335 nan 8.370 nan 0.000 0.509 79 T N 1.524 116.059 114.554 -0.031 0.000 2.737 79 T HA -0.033 4.316 4.350 -0.003 0.000 0.265 79 T C 2.274 176.958 174.700 -0.027 0.000 1.038 79 T CA 0.610 62.700 62.100 -0.017 0.000 1.144 79 T CB -0.016 68.857 68.868 0.009 0.000 0.866 79 T HN 0.135 nan 8.240 nan 0.000 0.434 80 I N 1.409 121.961 120.570 -0.029 0.000 2.163 80 I HA -0.122 4.046 4.170 -0.003 0.000 0.240 80 I C 3.045 179.127 176.117 -0.057 0.000 1.081 80 I CA 1.069 62.345 61.300 -0.041 0.000 1.353 80 I CB -0.636 37.342 38.000 -0.037 0.000 1.054 80 I HN 0.187 nan 8.210 nan 0.000 0.407 81 A N 0.882 123.659 122.820 -0.072 0.000 1.908 81 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 81 A C 1.890 179.439 177.584 -0.059 0.000 1.181 81 A CA 2.348 54.338 52.037 -0.078 0.000 0.627 81 A CB -0.701 18.244 19.000 -0.091 0.000 0.818 81 A HN 0.368 nan 8.150 nan 0.000 0.445 82 D N -0.170 120.200 120.400 -0.049 0.000 2.097 82 D HA -0.117 4.522 4.640 -0.003 0.000 0.195 82 D C 1.930 178.209 176.300 -0.036 0.000 0.989 82 D CA 1.190 55.167 54.000 -0.039 0.000 0.827 82 D CB -0.176 40.604 40.800 -0.032 0.000 0.966 82 D HN 0.201 nan 8.370 nan 0.000 0.456 83 K N 0.525 120.902 120.400 -0.039 0.000 2.097 83 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 83 K C 2.232 178.808 176.600 -0.040 0.000 1.049 83 K CA 0.298 56.561 56.287 -0.039 0.000 0.933 83 K CB -0.733 31.741 32.500 -0.044 0.000 0.717 83 K HN 0.130 nan 8.250 nan 0.000 0.442 84 V N 1.484 121.371 119.914 -0.045 0.000 2.295 84 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 84 V C 2.480 178.554 176.094 -0.032 0.000 1.049 84 V CA 1.969 64.245 62.300 -0.042 0.000 1.024 84 V CB -0.838 30.956 31.823 -0.049 0.000 0.648 84 V HN 0.280 nan 8.190 nan 0.000 0.447 85 A N -0.185 122.615 122.820 -0.033 0.000 1.877 85 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 85 A C 2.059 179.631 177.584 -0.020 0.000 1.186 85 A CA 1.579 53.602 52.037 -0.025 0.000 0.620 85 A CB -0.576 18.408 19.000 -0.026 0.000 0.822 85 A HN 0.513 nan 8.150 nan 0.000 0.443 86 L N -0.538 120.671 121.223 -0.023 0.000 2.675 86 L HA 0.175 4.513 4.340 -0.003 0.000 0.238 86 L C 1.034 177.892 176.870 -0.020 0.000 1.155 86 L CA 0.400 55.228 54.840 -0.020 0.000 0.881 86 L CB -0.843 41.203 42.059 -0.021 0.000 1.008 86 L HN 0.616 nan 8.230 nan 0.000 0.443 87 G N 1.357 110.145 108.800 -0.021 0.000 2.830 87 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.298 87 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.298 87 G C -0.781 174.102 174.900 -0.028 0.000 1.031 87 G CA -0.146 44.942 45.100 -0.021 0.000 1.179 87 G HN 0.176 nan 8.290 nan 0.000 0.527 88 M N 1.656 121.236 119.600 -0.035 0.000 2.333 88 M HA 0.379 4.857 4.480 -0.003 0.000 0.286 88 M C -0.077 176.189 176.300 -0.057 0.000 1.113 88 M CA -0.802 54.470 55.300 -0.047 0.000 0.959 88 M CB 1.163 33.732 32.600 -0.052 0.000 1.776 88 M HN 0.781 nan 8.290 nan 0.000 0.492 89 N N 3.895 122.553 118.700 -0.071 0.000 2.381 89 N HA 0.155 4.893 4.740 -0.003 0.000 0.241 89 N C 0.581 176.011 175.510 -0.133 0.000 1.279 89 N CA -0.548 52.451 53.050 -0.085 0.000 0.896 89 N CB 0.686 39.114 38.487 -0.098 0.000 1.118 89 N HN 0.767 nan 8.380 nan 0.000 0.438 90 L N -0.361 120.787 121.223 -0.125 0.000 1.990 90 L HA -0.224 4.114 4.340 -0.003 0.000 0.213 90 L C 2.804 179.462 176.870 -0.354 0.000 1.072 90 L CA 1.677 56.431 54.840 -0.143 0.000 0.755 90 L CB -0.619 41.479 42.059 0.064 0.000 0.889 90 L HN 0.739 nan 8.230 nan 0.000 0.432 91 R N 0.278 120.280 120.500 -0.829 0.000 2.094 91 R HA -0.213 4.126 4.340 -0.003 0.000 0.239 91 R C 1.966 178.032 176.300 -0.390 0.000 1.137 91 R CA 2.317 57.875 56.100 -0.902 0.000 0.943 91 R CB -0.230 29.369 30.300 -1.168 0.000 0.850 91 R HN 0.339 nan 8.270 nan 0.000 0.433 92 D N 0.043 120.264 120.400 -0.298 0.000 2.097 92 D HA -0.129 4.510 4.640 -0.003 0.000 0.195 92 D C 1.778 177.997 176.300 -0.134 0.000 0.989 92 D CA 1.582 55.475 54.000 -0.177 0.000 0.827 92 D CB -0.415 40.303 40.800 -0.137 0.000 0.966 92 D HN 0.391 nan 8.370 nan 0.000 0.456 93 A N 0.784 123.527 122.820 -0.128 0.000 1.873 93 A HA -0.216 4.103 4.320 -0.003 0.000 0.218 93 A C 2.419 179.956 177.584 -0.078 0.000 1.193 93 A CA 1.440 53.423 52.037 -0.090 0.000 0.629 93 A CB -0.912 18.039 19.000 -0.081 0.000 0.826 93 A HN 0.243 nan 8.150 nan 0.000 0.447 94 I N -0.594 119.923 120.570 -0.089 0.000 2.179 94 I HA -0.195 3.974 4.170 -0.003 0.000 0.242 94 I C 2.757 178.836 176.117 -0.062 0.000 1.088 94 I CA 1.178 62.444 61.300 -0.056 0.000 1.357 94 I CB -0.768 37.209 38.000 -0.039 0.000 1.051 94 I HN 0.415 nan 8.210 nan 0.000 0.409 95 G N 1.137 109.885 108.800 -0.086 0.000 2.421 95 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.216 95 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.216 95 G C 1.655 176.514 174.900 -0.068 0.000 1.171 95 G CA 0.758 45.812 45.100 -0.077 0.000 0.775 95 G HN 0.285 nan 8.290 nan 0.000 0.543 96 L N 1.016 122.197 121.223 -0.070 0.000 2.131 96 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 96 L C 2.708 179.545 176.870 -0.054 0.000 1.092 96 L CA 2.346 57.151 54.840 -0.059 0.000 0.759 96 L CB -0.492 41.534 42.059 -0.056 0.000 0.903 96 L HN 0.152 nan 8.230 nan 0.000 0.435 97 S N -0.669 115.000 115.700 -0.051 0.000 2.395 97 S HA 0.012 4.480 4.470 -0.003 0.000 0.225 97 S C 1.880 176.438 174.600 -0.070 0.000 1.027 97 S CA 1.181 59.355 58.200 -0.043 0.000 0.965 97 S CB -0.283 62.908 63.200 -0.015 0.000 0.812 97 S HN 0.445 nan 8.310 nan 0.000 0.482 98 L N 0.910 122.083 121.223 -0.083 0.000 2.056 98 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 98 L C 2.369 179.177 176.870 -0.104 0.000 1.078 98 L CA 0.684 55.449 54.840 -0.124 0.000 0.749 98 L CB -0.512 41.481 42.059 -0.111 0.000 0.901 98 L HN 0.278 nan 8.230 nan 0.000 0.433 99 L N 0.261 121.438 121.223 -0.076 0.000 2.042 99 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 99 L C 2.549 179.378 176.870 -0.068 0.000 1.076 99 L CA 2.110 56.913 54.840 -0.063 0.000 0.749 99 L CB -0.583 41.446 42.059 -0.051 0.000 0.893 99 L HN 0.153 nan 8.230 nan 0.000 0.432 100 A N -0.901 121.878 122.820 -0.068 0.000 1.872 100 A HA -0.122 4.197 4.320 -0.003 0.000 0.214 100 A C 2.231 179.764 177.584 -0.084 0.000 1.187 100 A CA 1.774 53.771 52.037 -0.066 0.000 0.614 100 A CB -0.450 18.518 19.000 -0.052 0.000 0.826 100 A HN 0.501 nan 8.150 nan 0.000 0.442 101 M N -1.565 117.977 119.600 -0.098 0.000 2.288 101 M HA 0.022 4.501 4.480 -0.003 0.000 0.266 101 M C 0.134 176.329 176.300 -0.175 0.000 1.072 101 M CA 0.730 55.958 55.300 -0.119 0.000 1.132 101 M CB -0.412 32.119 32.600 -0.115 0.000 1.386 101 M HN 0.407 nan 8.290 nan 0.000 0.432 102 D N -0.528 119.761 120.400 -0.186 0.000 10.579 102 D HA -0.185 4.454 4.640 -0.003 0.000 0.361 102 D C -0.664 175.482 176.300 -0.256 0.000 3.052 102 D CA 0.818 54.687 54.000 -0.217 0.000 2.480 102 D CB -0.199 40.418 40.800 -0.304 0.000 1.162 102 D HN 0.342 nan 8.370 nan 0.000 0.997 103 Y N -0.160 120.048 120.300 -0.154 0.000 2.607 103 Y HA 0.330 4.878 4.550 -0.003 0.000 0.348 103 Y C 0.988 176.761 175.900 -0.212 0.000 1.261 103 Y CA -0.313 57.677 58.100 -0.183 0.000 1.480 103 Y CB 0.150 38.531 38.460 -0.132 0.000 1.358 103 Y HN 0.152 nan 8.280 nan 0.000 0.630 104 E N 2.187 122.274 120.200 -0.188 0.000 2.316 104 E HA 0.073 4.421 4.350 -0.003 0.000 0.275 104 E C -0.450 176.046 176.600 -0.173 0.000 1.029 104 E CA -0.702 55.401 56.400 -0.494 0.000 0.871 104 E CB 0.544 29.626 29.700 -1.030 0.000 1.022 104 E HN 0.397 nan 8.360 nan 0.000 0.418 105 K N 4.036 124.400 120.400 -0.060 0.000 2.737 105 K HA 0.051 4.370 4.320 -0.003 0.000 0.251 105 K C -0.478 176.261 176.600 0.232 0.000 1.280 105 K CA 0.053 56.416 56.287 0.127 0.000 1.219 105 K CB -0.859 31.695 32.500 0.091 0.000 1.587 105 K HN 0.499 nan 8.250 nan 0.000 0.279 106 D N -1.840 118.681 120.400 0.201 0.000 2.668 106 D HA 0.067 4.706 4.640 -0.003 0.000 0.249 106 D C 1.060 177.456 176.300 0.160 0.000 1.150 106 D CA -0.660 53.471 54.000 0.218 0.000 1.090 106 D CB 0.139 41.091 40.800 0.253 0.000 1.244 106 D HN -0.097 nan 8.370 nan 0.000 0.636 107 E N -0.860 119.428 120.200 0.147 0.000 2.118 107 E HA -0.071 4.278 4.350 -0.003 0.000 0.195 107 E C 1.113 177.763 176.600 0.083 0.000 0.992 107 E CA 1.396 57.859 56.400 0.106 0.000 0.804 107 E CB -0.307 29.453 29.700 0.099 0.000 0.741 107 E HN 0.516 nan 8.360 nan 0.000 0.458 108 L N 0.431 121.718 121.223 0.106 0.000 2.965 108 L HA 0.241 4.579 4.340 -0.003 0.000 0.254 108 L C -0.171 176.757 176.870 0.097 0.000 1.220 108 L CA -0.340 54.555 54.840 0.091 0.000 1.023 108 L CB -0.161 41.963 42.059 0.108 0.000 1.355 108 L HN -0.044 nan 8.230 nan 0.000 0.545 109 N N 0.686 119.437 118.700 0.086 0.000 2.702 109 N HA -0.162 4.576 4.740 -0.003 0.000 0.255 109 N C 0.033 175.577 175.510 0.056 0.000 0.983 109 N CA 1.026 54.115 53.050 0.064 0.000 0.768 109 N CB -1.438 36.876 38.487 -0.288 0.000 0.918 109 N HN 0.270 nan 8.380 nan 0.000 0.540 110 T N 1.487 116.094 114.554 0.089 0.000 2.822 110 T HA 0.120 4.468 4.350 -0.003 0.000 0.288 110 T C -1.967 172.682 174.700 -0.086 0.000 0.991 110 T CA -0.355 61.745 62.100 -0.001 0.000 1.176 110 T CB 0.603 69.447 68.868 -0.040 0.000 0.951 110 T HN 0.137 nan 8.240 nan 0.000 0.526 111 P HA 0.223 nan 4.420 nan 0.000 0.272 111 P C -0.061 177.128 177.300 -0.184 0.000 1.223 111 P CA -0.392 62.634 63.100 -0.124 0.000 0.784 111 P CB 0.589 32.203 31.700 -0.143 0.000 0.923 112 R N 2.465 122.838 120.500 -0.211 0.000 2.265 112 R HA 0.502 4.840 4.340 -0.003 0.000 0.319 112 R C 0.244 176.422 176.300 -0.203 0.000 1.006 112 R CA -0.546 55.350 56.100 -0.340 0.000 0.880 112 R CB 0.308 30.210 30.300 -0.664 0.000 1.077 112 R HN 0.535 nan 8.270 nan 0.000 0.454 113 I N -0.778 119.776 120.570 -0.027 0.000 3.023 113 I HA 0.960 5.129 4.170 -0.003 0.000 0.312 113 I C -0.425 175.779 176.117 0.146 0.000 1.056 113 I CA -1.071 60.245 61.300 0.027 0.000 1.033 113 I CB 2.282 40.291 38.000 0.015 0.000 1.233 113 I HN 0.640 nan 8.210 nan 0.000 0.462 114 A N 1.877 124.745 122.820 0.080 0.000 2.490 114 A HA 0.929 5.247 4.320 -0.003 0.000 0.292 114 A C -1.591 176.011 177.584 0.030 0.000 1.047 114 A CA -0.120 51.955 52.037 0.064 0.000 0.632 114 A CB 0.964 20.030 19.000 0.110 0.000 1.323 114 A HN 1.913 nan 8.150 nan 0.000 0.448 115 A N -1.007 121.812 122.820 -0.001 0.000 2.597 115 A HA 1.052 5.371 4.320 -0.003 0.000 0.292 115 A C -0.650 176.908 177.584 -0.043 0.000 1.057 115 A CA 0.218 52.252 52.037 -0.005 0.000 0.674 115 A CB 0.544 19.534 19.000 -0.018 0.000 1.278 115 A HN 2.732 nan 8.150 nan 0.000 0.416 116 A N 0.319 123.123 122.820 -0.027 0.000 2.594 116 A HA 0.873 5.192 4.320 -0.003 0.000 0.295 116 A C -1.195 176.367 177.584 -0.037 0.000 1.071 116 A CA -0.080 51.918 52.037 -0.064 0.000 0.685 116 A CB 1.113 20.088 19.000 -0.041 0.000 1.285 116 A HN 2.183 nan 8.150 nan 0.000 0.405 117 I N 1.335 121.861 120.570 -0.073 0.000 2.913 117 I HA 0.629 4.797 4.170 -0.003 0.000 0.302 117 I C -1.409 174.759 176.117 0.086 0.000 1.246 117 I CA -0.616 60.683 61.300 -0.001 0.000 1.010 117 I CB 2.356 40.345 38.000 -0.019 0.000 1.259 117 I HN 1.075 nan 8.210 nan 0.000 0.434 118 N N 3.179 121.954 118.700 0.124 0.000 3.479 118 N HA 0.414 5.153 4.740 -0.003 0.000 0.336 118 N C 0.527 176.108 175.510 0.119 0.000 1.623 118 N CA -0.074 53.083 53.050 0.179 0.000 0.759 118 N CB 0.394 38.952 38.487 0.118 0.000 2.016 118 N HN 0.481 nan 8.380 nan 0.000 0.637 119 G N -1.048 107.804 108.800 0.087 0.000 2.470 119 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.220 119 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.220 119 G C 0.520 175.428 174.900 0.013 0.000 1.121 119 G CA 1.252 46.369 45.100 0.028 0.000 0.766 119 G HN 0.500 nan 8.290 nan 0.000 0.553 120 S N -0.334 115.382 115.700 0.026 0.000 2.620 120 S HA 0.234 4.702 4.470 -0.003 0.000 0.234 120 S C 0.568 175.170 174.600 0.003 0.000 1.064 120 S CA 0.103 58.312 58.200 0.015 0.000 0.920 120 S CB 0.406 63.622 63.200 0.027 0.000 0.826 120 S HN 0.567 nan 8.310 nan 0.000 0.557 121 E N 0.090 120.303 120.200 0.022 0.000 2.404 121 E HA 0.831 5.180 4.350 -0.003 0.000 0.264 121 E C -1.180 175.403 176.600 -0.029 0.000 0.946 121 E CA -1.154 55.233 56.400 -0.021 0.000 0.806 121 E CB 1.792 31.520 29.700 0.046 0.000 1.334 121 E HN 0.271 nan 8.360 nan 0.000 0.429 122 A N 0.832 123.554 122.820 -0.163 0.000 2.488 122 A HA 0.719 5.038 4.320 -0.003 0.000 0.298 122 A C -1.837 175.552 177.584 -0.325 0.000 1.044 122 A CA -0.555 51.402 52.037 -0.134 0.000 0.693 122 A CB 0.703 19.611 19.000 -0.154 0.000 1.272 122 A HN 0.433 nan 8.150 nan 0.000 0.402 123 F N 1.020 120.936 119.950 -0.056 0.000 2.565 123 F HA 0.696 5.222 4.527 -0.003 0.000 0.313 123 F C -0.158 175.610 175.800 -0.053 0.000 1.091 123 F CA -0.523 57.448 58.000 -0.049 0.000 0.915 123 F CB 2.266 41.241 39.000 -0.042 0.000 1.208 123 F HN 0.601 nan 8.300 nan 0.000 0.453 124 I N 1.694 122.333 120.570 0.116 0.000 2.569 124 I HA 0.910 5.078 4.170 -0.003 0.000 0.296 124 I C -0.678 175.479 176.117 0.067 0.000 1.028 124 I CA -0.212 61.121 61.300 0.056 0.000 1.082 124 I CB 1.825 39.826 38.000 0.002 0.000 1.264 124 I HN 0.653 nan 8.210 nan 0.000 0.429 125 G N 6.857 115.680 108.800 0.038 0.000 2.692 125 G HA2 0.648 4.606 3.960 -0.003 0.000 0.291 125 G HA3 0.648 4.606 3.960 -0.003 0.000 0.291 125 G C -2.178 172.716 174.900 -0.010 0.000 1.423 125 G CA -0.539 44.572 45.100 0.017 0.000 0.843 125 G HN 0.749 nan 8.290 nan 0.000 0.486 126 I N -0.055 120.496 120.570 -0.031 0.000 2.827 126 I HA 0.721 4.890 4.170 -0.003 0.000 0.298 126 I C -1.636 174.443 176.117 -0.064 0.000 1.235 126 I CA -1.168 60.098 61.300 -0.056 0.000 1.021 126 I CB 2.316 40.279 38.000 -0.061 0.000 1.259 126 I HN 0.527 nan 8.210 nan 0.000 0.427 127 V N 6.809 126.673 119.914 -0.083 0.000 2.483 127 V HA 0.678 4.797 4.120 -0.003 0.000 0.297 127 V C -0.101 175.977 176.094 -0.026 0.000 1.027 127 V CA 0.374 62.640 62.300 -0.057 0.000 0.855 127 V CB 1.863 33.640 31.823 -0.076 0.000 0.995 127 V HN 0.966 nan 8.190 nan 0.000 0.424 128 T N 3.642 118.188 114.554 -0.013 0.000 2.768 128 T HA 0.712 5.060 4.350 -0.003 0.000 0.268 128 T C 0.998 175.661 174.700 -0.062 0.000 0.969 128 T CA 0.016 62.088 62.100 -0.047 0.000 1.008 128 T CB 1.703 70.511 68.868 -0.100 0.000 1.371 128 T HN 0.973 nan 8.240 nan 0.000 0.587 129 A N -0.484 122.131 122.820 -0.342 0.000 2.178 129 A HA 0.222 4.540 4.320 -0.003 0.000 0.211 129 A C 1.370 178.852 177.584 -0.169 0.000 1.157 129 A CA 0.557 52.314 52.037 -0.468 0.000 0.780 129 A CB -0.569 17.925 19.000 -0.844 0.000 0.828 129 A HN 0.746 nan 8.150 nan 0.000 0.476 130 D N -1.115 119.211 120.400 -0.123 0.000 2.398 130 D HA 0.365 5.004 4.640 -0.003 0.000 0.210 130 D C 0.861 177.135 176.300 -0.043 0.000 1.094 130 D CA 1.220 55.176 54.000 -0.073 0.000 0.839 130 D CB 0.943 41.698 40.800 -0.075 0.000 0.963 130 D HN 0.450 nan 8.370 nan 0.000 0.506 131 G N -0.011 108.769 108.800 -0.033 0.000 2.348 131 G HA2 0.437 4.395 3.960 -0.003 0.000 0.296 131 G HA3 0.437 4.395 3.960 -0.003 0.000 0.296 131 G C -2.304 172.586 174.900 -0.016 0.000 1.258 131 G CA -0.715 44.373 45.100 -0.021 0.000 0.868 131 G HN 0.068 nan 8.290 nan 0.000 0.488 132 L N -0.229 120.982 121.223 -0.021 0.000 2.526 132 L HA 0.909 5.248 4.340 -0.003 0.000 0.263 132 L C -1.128 175.728 176.870 -0.024 0.000 0.943 132 L CA -0.557 54.268 54.840 -0.025 0.000 0.859 132 L CB 2.094 44.138 42.059 -0.025 0.000 1.313 132 L HN 0.921 nan 8.230 nan 0.000 0.406 133 M N 5.757 125.342 119.600 -0.025 0.000 2.322 133 M HA 0.653 5.132 4.480 -0.003 0.000 0.286 133 M C -2.200 174.099 176.300 -0.002 0.000 1.111 133 M CA -0.459 54.833 55.300 -0.014 0.000 0.941 133 M CB 2.109 34.699 32.600 -0.017 0.000 1.671 133 M HN 0.446 nan 8.290 nan 0.000 0.470 134 V N 3.788 123.713 119.914 0.018 0.000 2.525 134 V HA 0.686 4.804 4.120 -0.003 0.000 0.299 134 V C -0.465 175.708 176.094 0.132 0.000 1.034 134 V CA -0.492 61.843 62.300 0.058 0.000 0.863 134 V CB 1.858 33.691 31.823 0.017 0.000 0.999 134 V HN 0.943 nan 8.190 nan 0.000 0.423 135 S N 4.049 119.856 115.700 0.178 0.000 2.569 135 S HA 0.709 5.177 4.470 -0.003 0.000 0.280 135 S C -0.613 174.041 174.600 0.089 0.000 1.111 135 S CA -0.992 57.312 58.200 0.173 0.000 0.887 135 S CB 2.074 65.302 63.200 0.046 0.000 1.095 135 S HN 0.750 nan 8.310 nan 0.000 0.476 136 R N 1.284 121.683 120.500 -0.169 0.000 2.570 136 R HA 0.338 4.677 4.340 -0.003 0.000 0.277 136 R C -0.793 175.265 176.300 -0.404 0.000 1.039 136 R CA -0.268 55.358 56.100 -0.790 0.000 1.065 136 R CB 0.167 30.105 30.300 -0.602 0.000 0.964 136 R HN 0.618 nan 8.270 nan 0.000 0.428 137 V N 7.953 127.617 119.914 -0.415 0.000 2.508 137 V HA 0.165 4.283 4.120 -0.003 0.000 0.281 137 V C -1.664 174.318 176.094 -0.188 0.000 1.041 137 V CA -1.390 60.775 62.300 -0.224 0.000 1.016 137 V CB 1.055 32.760 31.823 -0.196 0.000 0.984 137 V HN 0.859 nan 8.190 nan 0.000 0.478 138 P HA 0.070 nan 4.420 nan 0.000 0.262 138 P C 0.536 177.796 177.300 -0.065 0.000 1.199 138 P CA -0.004 63.047 63.100 -0.081 0.000 0.763 138 P CB 0.959 32.633 31.700 -0.043 0.000 0.790 139 E N 2.820 122.980 120.200 -0.066 0.000 2.160 139 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 139 E C 1.475 178.067 176.600 -0.014 0.000 0.991 139 E CA 1.273 57.644 56.400 -0.048 0.000 0.810 139 E CB -0.036 29.637 29.700 -0.045 0.000 0.742 139 E HN 0.645 nan 8.360 nan 0.000 0.466 140 E N 0.758 120.956 120.200 -0.003 0.000 2.463 140 E HA -0.031 4.318 4.350 -0.003 0.000 0.191 140 E C 0.030 176.656 176.600 0.044 0.000 1.083 140 E CA 0.268 56.680 56.400 0.020 0.000 0.872 140 E CB -0.006 29.704 29.700 0.017 0.000 0.966 140 E HN -0.009 nan 8.360 nan 0.000 0.491 141 T N 0.017 114.599 114.554 0.047 0.000 3.486 141 T HA 0.326 4.674 4.350 -0.003 0.000 0.375 141 T C -3.099 171.659 174.700 0.098 0.000 1.459 141 T CA -1.189 60.964 62.100 0.089 0.000 1.151 141 T CB 1.711 70.632 68.868 0.088 0.000 1.336 141 T HN -0.204 nan 8.240 nan 0.000 0.477 142 P HA 0.527 nan 4.420 nan 0.000 0.273 142 P C -0.789 176.633 177.300 0.203 0.000 1.250 142 P CA -0.431 62.777 63.100 0.181 0.000 0.793 142 P CB 0.661 32.606 31.700 0.409 0.000 1.011 143 V N -1.653 118.364 119.914 0.172 0.000 3.147 143 V HA 0.822 4.940 4.120 -0.003 0.000 0.306 143 V C -1.558 174.707 176.094 0.285 0.000 1.209 143 V CA -1.047 61.368 62.300 0.192 0.000 1.023 143 V CB 1.740 33.587 31.823 0.040 0.000 1.059 143 V HN 0.655 nan 8.190 nan 0.000 0.435 144 Y N 1.238 121.643 120.300 0.176 0.000 2.609 144 Y HA 0.924 5.473 4.550 -0.002 0.000 0.342 144 Y C -1.150 174.815 175.900 0.107 0.000 1.058 144 Y CA -1.448 56.774 58.100 0.203 0.000 1.055 144 Y CB 2.104 40.822 38.460 0.429 0.000 1.292 144 Y HN 0.913 nan 8.280 nan 0.000 0.476 145 I N 1.943 122.610 120.570 0.161 0.000 2.918 145 I HA 0.601 4.770 4.170 -0.003 0.000 0.301 145 I C -1.290 174.870 176.117 0.071 0.000 1.312 145 I CA -0.587 60.707 61.300 -0.009 0.000 1.007 145 I CB 2.537 40.512 38.000 -0.041 0.000 1.281 145 I HN 1.019 nan 8.210 nan 0.000 0.440 146 S N 1.193 116.873 115.700 -0.035 0.000 2.661 146 S HA 0.397 4.866 4.470 -0.003 0.000 0.285 146 S C 0.516 174.995 174.600 -0.202 0.000 1.138 146 S CA 0.117 58.260 58.200 -0.095 0.000 0.855 146 S CB 1.597 64.719 63.200 -0.129 0.000 1.136 146 S HN 0.759 nan 8.310 nan 0.000 0.484 147 T N -1.548 112.795 114.554 -0.351 0.000 2.867 147 T HA 0.094 4.442 4.350 -0.003 0.000 0.268 147 T C 0.086 174.397 174.700 -0.648 0.000 1.057 147 T CA 0.844 62.592 62.100 -0.587 0.000 1.136 147 T CB -0.824 67.491 68.868 -0.922 0.000 0.874 147 T HN 0.672 nan 8.240 nan 0.000 0.466 148 Y N 0.531 120.735 120.300 -0.159 0.000 2.485 148 Y HA 0.547 5.095 4.550 -0.002 0.000 0.345 148 Y C 0.878 176.688 175.900 -0.150 0.000 0.998 148 Y CA -1.352 56.657 58.100 -0.152 0.000 1.059 148 Y CB 1.594 39.951 38.460 -0.172 0.000 1.234 148 Y HN -0.163 nan 8.280 nan 0.000 0.461 149 E N -0.280 119.945 120.200 0.042 0.000 4.609 149 E HA -0.332 4.017 4.350 -0.003 0.000 0.178 149 E C 0.571 177.139 176.600 -0.053 0.000 1.274 149 E CA 1.802 58.193 56.400 -0.014 0.000 2.344 149 E CB -0.851 28.854 29.700 0.008 0.000 1.833 149 E HN 0.679 nan 8.360 nan 0.000 0.404 150 Q N 1.850 121.594 119.800 -0.094 0.000 3.041 150 Q HA 0.219 4.558 4.340 -0.003 0.000 0.372 150 Q C 0.368 176.288 176.000 -0.134 0.000 1.241 150 Q CA 0.880 56.607 55.803 -0.127 0.000 1.010 150 Q CB -0.369 28.270 28.738 -0.165 0.000 1.467 150 Q HN 0.391 nan 8.270 nan 0.000 0.462 151 T N -1.973 112.519 114.554 -0.105 0.000 3.308 151 T HA 0.014 4.362 4.350 -0.003 0.000 0.255 151 T C 0.215 174.858 174.700 -0.096 0.000 1.162 151 T CA 0.306 62.346 62.100 -0.100 0.000 1.031 151 T CB -0.382 68.436 68.868 -0.083 0.000 0.973 151 T HN 0.572 nan 8.240 nan 0.000 0.544 152 E N -0.201 119.931 120.200 -0.113 0.000 2.356 152 E HA 0.517 4.866 4.350 -0.003 0.000 0.275 152 E C -3.366 173.145 176.600 -0.149 0.000 0.904 152 E CA -3.092 53.246 56.400 -0.104 0.000 0.757 152 E CB 1.349 31.000 29.700 -0.082 0.000 1.232 152 E HN -0.076 nan 8.360 nan 0.000 0.442 153 P HA 0.036 nan 4.420 nan 0.000 0.263 153 P C -1.203 175.968 177.300 -0.215 0.000 1.168 153 P CA 0.524 63.527 63.100 -0.161 0.000 0.759 153 P CB 0.547 32.192 31.700 -0.091 0.000 0.782 154 A N 2.784 125.393 122.820 -0.351 0.000 2.398 154 A HA 0.701 5.019 4.320 -0.003 0.000 0.301 154 A C -0.358 177.137 177.584 -0.149 0.000 1.041 154 A CA -0.617 51.219 52.037 -0.334 0.000 0.711 154 A CB 1.394 20.040 19.000 -0.590 0.000 1.240 154 A HN 0.540 nan 8.150 nan 0.000 0.420 155 A N 1.106 123.943 122.820 0.028 0.000 2.483 155 A HA 0.612 4.930 4.320 -0.003 0.000 0.238 155 A C 0.446 178.224 177.584 0.325 0.000 1.070 155 A CA 0.754 52.886 52.037 0.158 0.000 0.770 155 A CB 0.190 19.260 19.000 0.116 0.000 1.008 155 A HN 1.604 nan 8.150 nan 0.000 0.497 156 T N 0.753 115.544 114.554 0.395 0.000 3.237 156 T HA 0.270 4.618 4.350 -0.003 0.000 0.319 156 T C -0.776 174.197 174.700 0.455 0.000 1.037 156 T CA -0.460 61.933 62.100 0.489 0.000 1.048 156 T CB 0.849 70.158 68.868 0.734 0.000 1.081 156 T HN 0.748 nan 8.240 nan 0.000 0.455 157 E N 4.829 125.241 120.200 0.354 0.000 1.791 157 E HA 0.173 4.522 4.350 -0.003 0.000 0.263 157 E C -0.985 175.802 176.600 0.312 0.000 1.213 157 E CA -0.304 56.259 56.400 0.272 0.000 0.991 157 E CB -0.070 29.738 29.700 0.179 0.000 1.068 157 E HN 0.488 nan 8.360 nan 0.000 0.417 158 F N 4.559 124.621 119.950 0.186 0.000 2.335 158 F HA 0.278 4.804 4.527 -0.002 0.000 0.365 158 F C -0.273 175.335 175.800 -0.321 0.000 1.122 158 F CA -0.641 57.356 58.000 -0.006 0.000 1.151 158 F CB 0.360 39.502 39.000 0.236 0.000 1.282 158 F HN 0.108 nan 8.300 nan 0.000 0.513 159 K N 4.866 124.839 120.400 -0.711 0.000 2.130 159 K HA 0.897 5.215 4.320 -0.003 0.000 0.268 159 K C -0.977 175.221 176.600 -0.669 0.000 0.983 159 K CA -0.885 55.111 56.287 -0.485 0.000 0.893 159 K CB 1.762 34.034 32.500 -0.380 0.000 1.066 159 K HN 0.659 nan 8.250 nan 0.000 0.450 160 A N 0.427 123.043 122.820 -0.340 0.000 2.602 160 A HA 0.475 4.793 4.320 -0.003 0.000 0.301 160 A C -0.371 177.010 177.584 -0.339 0.000 0.972 160 A CA -0.400 51.432 52.037 -0.342 0.000 0.704 160 A CB 0.536 19.346 19.000 -0.316 0.000 1.264 160 A HN 0.774 nan 8.150 nan 0.000 0.410 161 G N 0.167 108.650 108.800 -0.528 0.000 4.238 161 G HA2 0.634 4.593 3.960 -0.003 0.000 0.292 161 G HA3 0.634 4.593 3.960 -0.003 0.000 0.292 161 G C 0.015 174.270 174.900 -1.076 0.000 1.036 161 G CA 0.933 45.601 45.100 -0.720 0.000 0.812 161 G HN 2.152 nan 8.290 nan 0.000 0.489 162 S N -1.158 113.829 115.700 -1.188 0.000 2.578 162 S HA 0.558 5.026 4.470 -0.003 0.000 0.272 162 S C -2.541 171.858 174.600 -0.336 0.000 1.145 162 S CA -0.783 57.006 58.200 -0.685 0.000 0.835 162 S CB 2.297 65.314 63.200 -0.305 0.000 1.104 162 S HN -0.130 nan 8.310 nan 0.000 0.458 163 P HA -0.110 nan 4.420 nan 0.000 0.216 163 P C 0.965 178.316 177.300 0.085 0.000 1.150 163 P CA 1.569 64.767 63.100 0.163 0.000 0.837 163 P CB -0.009 31.814 31.700 0.206 0.000 0.786 164 E N 0.611 120.822 120.200 0.019 0.000 2.038 164 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 164 E C 2.169 178.766 176.600 -0.005 0.000 1.000 164 E CA 1.374 57.780 56.400 0.010 0.000 0.803 164 E CB -0.857 28.834 29.700 -0.015 0.000 0.750 164 E HN 0.430 nan 8.360 nan 0.000 0.448 165 E N 0.197 120.356 120.200 -0.068 0.000 2.023 165 E HA -0.251 4.097 4.350 -0.003 0.000 0.196 165 E C 2.121 178.692 176.600 -0.049 0.000 1.003 165 E CA 1.138 57.479 56.400 -0.099 0.000 0.809 165 E CB -0.280 29.297 29.700 -0.206 0.000 0.755 165 E HN 0.282 nan 8.360 nan 0.000 0.449 166 A N 1.598 124.426 122.820 0.013 0.000 1.892 166 A HA -0.203 4.116 4.320 -0.003 0.000 0.218 166 A C 2.435 180.177 177.584 0.264 0.000 1.188 166 A CA 2.126 54.301 52.037 0.230 0.000 0.631 166 A CB -0.835 18.389 19.000 0.373 0.000 0.822 166 A HN 0.321 nan 8.150 nan 0.000 0.447 167 A N -0.562 122.368 122.820 0.184 0.000 1.940 167 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 167 A C 1.971 179.604 177.584 0.082 0.000 1.176 167 A CA 2.240 54.364 52.037 0.145 0.000 0.631 167 A CB -0.456 18.618 19.000 0.123 0.000 0.814 167 A HN 0.605 nan 8.150 nan 0.000 0.446 168 E N -0.855 119.382 120.200 0.060 0.000 2.047 168 E HA -0.147 4.202 4.350 -0.003 0.000 0.191 168 E C 1.633 178.244 176.600 0.017 0.000 0.987 168 E CA 1.285 57.702 56.400 0.030 0.000 0.799 168 E CB -0.500 29.212 29.700 0.020 0.000 0.752 168 E HN 0.487 nan 8.360 nan 0.000 0.449 169 F N 0.817 120.655 119.950 -0.186 0.000 2.069 169 F HA -0.132 4.394 4.527 -0.003 0.000 0.298 169 F C 2.228 177.838 175.800 -0.318 0.000 1.113 169 F CA 1.773 59.587 58.000 -0.310 0.000 1.214 169 F CB -0.433 38.172 39.000 -0.658 0.000 0.978 169 F HN 0.149 nan 8.300 nan 0.000 0.474 170 I N -0.655 119.750 120.570 -0.275 0.000 2.756 170 I HA -0.222 3.947 4.170 -0.003 0.000 0.262 170 I C 1.937 177.859 176.117 -0.325 0.000 1.225 170 I CA 0.712 61.614 61.300 -0.663 0.000 1.472 170 I CB -0.078 37.713 38.000 -0.347 0.000 1.094 170 I HN 0.272 nan 8.210 nan 0.000 0.454 171 L N 0.677 121.811 121.223 -0.147 0.000 2.084 171 L HA -0.044 4.295 4.340 -0.003 0.000 0.202 171 L C 1.777 178.617 176.870 -0.050 0.000 1.074 171 L CA 1.840 56.647 54.840 -0.054 0.000 0.757 171 L CB -0.270 41.780 42.059 -0.016 0.000 0.918 171 L HN 0.037 nan 8.230 nan 0.000 0.444 172 K N -1.410 118.936 120.400 -0.089 0.000 2.521 172 K HA 0.355 4.673 4.320 -0.003 0.000 0.213 172 K C 0.684 177.187 176.600 -0.161 0.000 1.223 172 K CA 0.294 56.526 56.287 -0.092 0.000 1.013 172 K CB 0.832 33.300 32.500 -0.054 0.000 1.017 172 K HN 0.308 nan 8.250 nan 0.000 0.591 173 G N 0.569 109.198 108.800 -0.284 0.000 2.557 173 G HA2 0.473 4.431 3.960 -0.003 0.000 0.292 173 G HA3 0.473 4.431 3.960 -0.003 0.000 0.292 173 G C 0.634 175.120 174.900 -0.691 0.000 1.237 173 G CA -0.007 44.839 45.100 -0.423 0.000 0.978 173 G HN 0.175 nan 8.290 nan 0.000 0.498 174 G N 0.279 108.753 108.800 -0.544 0.000 2.616 174 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.361 174 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.361 174 G C 1.260 175.945 174.900 -0.358 0.000 1.361 174 G CA 1.104 46.000 45.100 -0.339 0.000 0.969 174 G HN 1.087 nan 8.290 nan 0.000 0.528 175 E N 0.510 120.463 120.200 -0.412 0.000 2.418 175 E HA 0.006 4.355 4.350 -0.003 0.000 0.197 175 E C 2.181 178.192 176.600 -0.981 0.000 1.026 175 E CA 1.380 57.437 56.400 -0.572 0.000 0.862 175 E CB -0.233 29.185 29.700 -0.469 0.000 0.799 175 E HN 0.572 nan 8.360 nan 0.000 0.518 176 F N 1.740 121.302 119.950 -0.647 0.000 2.604 176 F HA 0.138 4.664 4.527 -0.003 0.000 0.298 176 F C 2.568 178.040 175.800 -0.546 0.000 1.131 176 F CA 0.608 58.265 58.000 -0.570 0.000 1.457 176 F CB -0.276 38.542 39.000 -0.304 0.000 1.095 176 F HN 0.099 nan 8.300 nan 0.000 0.574 177 A N 0.542 123.143 122.820 -0.364 0.000 1.883 177 A HA -0.135 4.184 4.320 -0.003 0.000 0.217 177 A C 2.443 179.849 177.584 -0.296 0.000 1.186 177 A CA 1.754 53.636 52.037 -0.259 0.000 0.624 177 A CB -1.225 17.641 19.000 -0.223 0.000 0.822 177 A HN 0.294 nan 8.150 nan 0.000 0.444 178 A N -1.151 121.379 122.820 -0.483 0.000 2.125 178 A HA 0.183 4.501 4.320 -0.003 0.000 0.219 178 A C 0.303 177.727 177.584 -0.267 0.000 1.156 178 A CA 0.365 52.162 52.037 -0.399 0.000 0.671 178 A CB -0.586 18.154 19.000 -0.434 0.000 0.794 178 A HN 0.345 nan 8.150 nan 0.000 0.459 179 F N 1.526 121.477 119.950 0.001 0.000 2.424 179 F HA 0.360 4.886 4.527 -0.002 0.000 0.356 179 F C 1.341 177.192 175.800 0.085 0.000 1.110 179 F CA -0.782 57.254 58.000 0.060 0.000 1.161 179 F CB -0.021 39.021 39.000 0.071 0.000 1.115 179 F HN 0.088 nan 8.300 nan 0.000 0.507 180 T N 0.077 114.807 114.554 0.294 0.000 2.766 180 T HA 0.123 4.472 4.350 -0.003 0.000 0.295 180 T C 0.271 175.138 174.700 0.278 0.000 1.024 180 T CA -0.264 61.922 62.100 0.143 0.000 1.018 180 T CB 0.274 69.133 68.868 -0.016 0.000 1.002 180 T HN 0.746 nan 8.240 nan 0.000 0.532 181 H N -2.113 117.067 119.070 0.184 0.000 2.839 181 H HA -0.088 4.466 4.556 -0.003 0.000 0.298 181 H C -2.530 172.903 175.328 0.175 0.000 1.224 181 H CA 0.419 56.565 56.048 0.163 0.000 1.144 181 H CB -2.492 27.374 29.762 0.172 0.000 1.372 181 H HN 0.559 nan 8.280 nan 0.000 0.408 182 P HA 0.041 nan 4.420 nan 0.000 0.267 182 P C 0.979 178.355 177.300 0.127 0.000 1.209 182 P CA 0.092 63.280 63.100 0.147 0.000 0.763 182 P CB 1.189 32.944 31.700 0.090 0.000 0.816 183 V N 2.151 122.139 119.914 0.123 0.000 2.906 183 V HA 0.192 4.310 4.120 -0.003 0.000 0.221 183 V C 1.019 177.160 176.094 0.078 0.000 1.147 183 V CA 1.130 63.493 62.300 0.105 0.000 1.235 183 V CB -0.098 31.799 31.823 0.124 0.000 1.000 183 V HN 0.546 nan 8.190 nan 0.000 0.510 184 T N -1.071 113.529 114.554 0.076 0.000 2.907 184 T HA 0.792 5.141 4.350 -0.003 0.000 0.290 184 T C -1.244 173.496 174.700 0.066 0.000 1.066 184 T CA 0.059 62.201 62.100 0.069 0.000 1.012 184 T CB 1.725 70.638 68.868 0.075 0.000 1.184 184 T HN 0.722 nan 8.240 nan 0.000 0.522 185 A N 0.793 123.659 122.820 0.076 0.000 2.539 185 A HA 0.983 5.301 4.320 -0.003 0.000 0.296 185 A C -0.821 176.841 177.584 0.130 0.000 1.073 185 A CA -0.322 51.768 52.037 0.088 0.000 0.700 185 A CB 1.426 20.457 19.000 0.052 0.000 1.296 185 A HN 1.532 nan 8.150 nan 0.000 0.405 186 A N -0.345 122.584 122.820 0.182 0.000 2.593 186 A HA 1.091 5.410 4.320 -0.003 0.000 0.290 186 A C -0.475 177.230 177.584 0.202 0.000 1.126 186 A CA -0.093 52.051 52.037 0.178 0.000 0.695 186 A CB 1.289 20.398 19.000 0.182 0.000 1.290 186 A HN 2.769 nan 8.150 nan 0.000 0.414 187 A N -0.983 121.950 122.820 0.188 0.000 2.583 187 A HA 0.903 5.221 4.320 -0.003 0.000 0.292 187 A C -0.835 176.897 177.584 0.248 0.000 1.045 187 A CA 0.120 52.298 52.037 0.236 0.000 0.672 187 A CB 0.515 19.684 19.000 0.283 0.000 1.283 187 A HN 2.606 nan 8.150 nan 0.000 0.419 188 A N 0.381 123.390 122.820 0.315 0.000 2.374 188 A HA 0.844 5.162 4.320 -0.003 0.000 0.305 188 A C -1.319 176.679 177.584 0.690 0.000 1.053 188 A CA -0.329 51.953 52.037 0.408 0.000 0.726 188 A CB 0.792 19.905 19.000 0.188 0.000 1.229 188 A HN 1.755 nan 8.150 nan 0.000 0.431 189 F N 2.282 122.537 119.950 0.508 0.000 2.588 189 F HA 0.683 5.209 4.527 -0.002 0.000 0.314 189 F C -0.540 175.264 175.800 0.007 0.000 1.069 189 F CA -0.545 57.657 58.000 0.338 0.000 0.931 189 F CB 2.112 41.232 39.000 0.200 0.000 1.260 189 F HN 0.535 nan 8.300 nan 0.000 0.465 190 N N 2.984 121.244 118.700 -0.734 0.000 2.558 190 N HA 0.173 4.911 4.740 -0.003 0.000 0.285 190 N C -0.937 174.280 175.510 -0.488 0.000 1.112 190 N CA -0.507 52.075 53.050 -0.780 0.000 0.857 190 N CB 1.199 38.589 38.487 -1.828 0.000 1.376 190 N HN 0.683 nan 8.380 nan 0.000 0.526 191 D N 1.930 122.286 120.400 -0.073 0.000 2.328 191 D HA 0.241 4.879 4.640 -0.003 0.000 0.226 191 D C 1.221 177.480 176.300 -0.067 0.000 1.066 191 D CA 0.474 54.499 54.000 0.041 0.000 0.861 191 D CB 0.012 40.915 40.800 0.171 0.000 0.912 191 D HN 0.732 nan 8.370 nan 0.000 0.521 192 G N -0.171 108.529 108.800 -0.167 0.000 2.211 192 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.201 192 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.201 192 G C 1.012 175.846 174.900 -0.109 0.000 0.997 192 G CA -0.025 44.994 45.100 -0.135 0.000 0.652 192 G HN 0.254 nan 8.290 nan 0.000 0.500 193 E N 0.345 120.485 120.200 -0.099 0.000 2.307 193 E HA 0.420 4.769 4.350 -0.003 0.000 0.195 193 E C 1.303 177.858 176.600 -0.074 0.000 0.975 193 E CA 1.286 57.649 56.400 -0.061 0.000 0.878 193 E CB 1.102 30.787 29.700 -0.025 0.000 0.845 193 E HN 1.474 nan 8.360 nan 0.000 0.488 194 G N 0.281 108.991 108.800 -0.151 0.000 2.361 194 G HA2 0.061 4.019 3.960 -0.003 0.000 0.305 194 G HA3 0.061 4.019 3.960 -0.003 0.000 0.305 194 G C -1.892 172.897 174.900 -0.185 0.000 1.367 194 G CA -1.014 43.998 45.100 -0.146 0.000 0.951 194 G HN 0.024 nan 8.290 nan 0.000 0.615 195 W N 1.228 122.551 121.300 0.039 0.000 2.287 195 W HA 0.582 5.240 4.660 -0.003 0.000 0.313 195 W C 0.262 176.825 176.519 0.073 0.000 1.267 195 W CA -0.350 57.027 57.345 0.053 0.000 1.201 195 W CB 1.127 30.605 29.460 0.029 0.000 1.196 195 W HN 0.339 nan 8.180 nan 0.000 0.536 196 N N 3.958 122.868 118.700 0.351 0.000 2.314 196 N HA 0.491 5.229 4.740 -0.003 0.000 0.294 196 N C -0.827 174.840 175.510 0.261 0.000 1.029 196 N CA -0.658 52.539 53.050 0.246 0.000 0.845 196 N CB 1.868 40.467 38.487 0.187 0.000 1.321 196 N HN 0.182 nan 8.380 nan 0.000 0.481 197 L N 0.878 122.212 121.223 0.184 0.000 2.400 197 L HA 0.926 5.264 4.340 -0.003 0.000 0.264 197 L C 0.282 177.228 176.870 0.128 0.000 1.061 197 L CA -0.848 54.088 54.840 0.159 0.000 0.799 197 L CB 1.199 43.325 42.059 0.112 0.000 1.240 197 L HN 0.560 nan 8.230 nan 0.000 0.461 198 A N -0.020 122.871 122.820 0.119 0.000 2.590 198 A HA 0.611 4.929 4.320 -0.003 0.000 0.296 198 A C -0.644 176.996 177.584 0.093 0.000 1.050 198 A CA -0.316 51.777 52.037 0.094 0.000 0.697 198 A CB 1.497 20.552 19.000 0.092 0.000 1.277 198 A HN 0.707 nan 8.150 nan 0.000 0.411 199 T N -0.490 114.108 114.554 0.073 0.000 2.905 199 T HA 0.959 5.307 4.350 -0.003 0.000 0.283 199 T C -0.643 174.095 174.700 0.062 0.000 1.031 199 T CA -0.869 61.275 62.100 0.074 0.000 1.002 199 T CB 1.540 70.445 68.868 0.062 0.000 1.200 199 T HN 0.781 nan 8.240 nan 0.000 0.560 200 R N 1.121 121.657 120.500 0.060 0.000 2.522 200 R HA 0.415 4.754 4.340 -0.003 0.000 0.273 200 R C -1.245 175.082 176.300 0.044 0.000 1.133 200 R CA -0.556 55.572 56.100 0.046 0.000 0.969 200 R CB 1.941 32.267 30.300 0.044 0.000 1.235 200 R HN 0.743 nan 8.270 nan 0.000 0.433 201 E N 1.991 122.213 120.200 0.037 0.000 2.239 201 E HA 0.417 4.766 4.350 -0.003 0.000 0.261 201 E C 0.786 177.404 176.600 0.030 0.000 1.016 201 E CA -0.943 55.479 56.400 0.037 0.000 0.882 201 E CB 1.012 30.734 29.700 0.036 0.000 1.190 201 E HN 0.236 nan 8.360 nan 0.000 0.415 202 M N 0.000 119.619 119.600 0.032 0.000 2.572 202 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 202 M CA 0.000 55.316 55.300 0.026 0.000 0.988 202 M CB 0.000 32.619 32.600 0.032 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411