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 3ngy_1_B DATA FIRST_RESID 8 DATA SEQUENCE TGLcDRFRGF YPVVIDVETA GFNAKTDALL EIAAITLKMD EQGWLMPDTT DATA SEQUENCE LHFHVEPFVG ANLQPEALAF NGIDPNDPDR GAVSGYEALH EIFKVVRKGI DATA SEQUENCE KASGcNRAIM VAHNANFDHS FMMAAAERAS LKRNPFHPFA TFDTAALAGL DATA SEQUENCE ALGQTVLSKA CQTAGMDFDS TQAHSALYDT ERTAVLFCEI VNRWKRLGGW DATA SEQUENCE PL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.743 174.700 0.072 0.000 1.109 8 T CA 0.000 62.142 62.100 0.070 0.000 1.349 8 T CB 0.000 68.903 68.868 0.059 0.000 0.612 9 G N 1.163 110.000 108.800 0.062 0.000 2.450 9 G HA2 -0.018 3.934 3.960 -0.014 0.000 0.220 9 G HA3 -0.018 3.934 3.960 -0.014 0.000 0.220 9 G C 1.502 176.440 174.900 0.063 0.000 1.130 9 G CA 1.361 46.495 45.100 0.056 0.000 0.760 9 G HN 0.693 nan 8.290 nan 0.000 0.557 10 L N 0.896 122.175 121.223 0.093 0.000 1.997 10 L HA -0.160 4.172 4.340 -0.014 0.000 0.216 10 L C 2.616 179.592 176.870 0.176 0.000 1.074 10 L CA 2.040 56.963 54.840 0.140 0.000 0.763 10 L CB -0.859 41.318 42.059 0.197 0.000 0.890 10 L HN 0.261 nan 8.230 nan 0.000 0.434 11 c N -0.216 118.490 118.600 0.175 0.000 2.472 11 c HA -0.020 4.541 4.570 -0.014 0.000 0.278 11 c C 2.090 176.259 174.090 0.133 0.000 1.447 11 c CA 0.364 56.802 56.329 0.182 0.000 1.773 11 c CB -1.285 41.308 42.510 0.138 0.000 1.793 11 c HN 0.584 nan 8.230 nan 0.000 0.544 12 D N 0.510 120.968 120.400 0.097 0.000 2.271 12 D HA -0.033 4.599 4.640 -0.014 0.000 0.206 12 D C 2.337 178.679 176.300 0.070 0.000 0.967 12 D CA 0.557 54.611 54.000 0.091 0.000 0.867 12 D CB -0.317 40.536 40.800 0.089 0.000 0.960 12 D HN 0.266 nan 8.370 nan 0.000 0.509 13 R N 0.350 120.813 120.500 -0.062 0.000 2.096 13 R HA -0.050 4.282 4.340 -0.014 0.000 0.235 13 R C 0.644 176.548 176.300 -0.660 0.000 1.127 13 R CA 1.108 56.935 56.100 -0.456 0.000 0.968 13 R CB -0.519 29.316 30.300 -0.775 0.000 0.861 13 R HN 0.126 nan 8.270 nan 0.000 0.440 14 F N 0.138 120.148 119.950 0.099 0.000 2.879 14 F HA 0.428 4.947 4.527 -0.013 0.000 0.354 14 F C -0.121 175.822 175.800 0.237 0.000 1.291 14 F CA -0.730 57.393 58.000 0.204 0.000 1.238 14 F CB 0.418 39.639 39.000 0.369 0.000 1.005 14 F HN -0.156 nan 8.300 nan 0.000 0.508 15 R N 0.680 121.326 120.500 0.244 0.000 3.251 15 R HA -0.238 4.093 4.340 -0.014 0.000 0.249 15 R C 1.243 177.560 176.300 0.029 0.000 0.949 15 R CA 0.665 56.847 56.100 0.137 0.000 0.645 15 R CB -1.845 28.534 30.300 0.132 0.000 1.065 15 R HN 0.850 nan 8.270 nan 0.000 0.452 16 G N -1.166 107.677 108.800 0.072 0.000 2.199 16 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.254 16 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.254 16 G C 0.067 174.972 174.900 0.007 0.000 0.982 16 G CA 0.137 45.235 45.100 -0.004 0.000 0.632 16 G HN 0.316 nan 8.290 nan 0.000 0.529 17 F N 0.358 120.402 119.950 0.156 0.000 2.456 17 F HA 0.551 5.070 4.527 -0.014 0.000 0.358 17 F C 0.511 176.414 175.800 0.171 0.000 1.095 17 F CA -1.095 56.964 58.000 0.099 0.000 1.216 17 F CB 0.641 39.641 39.000 -0.000 0.000 1.125 17 F HN 0.130 nan 8.300 nan 0.000 0.549 18 Y N 6.684 127.098 120.300 0.189 0.000 2.595 18 Y HA 0.382 4.923 4.550 -0.014 0.000 0.336 18 Y C -2.359 173.536 175.900 -0.007 0.000 0.996 18 Y CA -3.600 54.551 58.100 0.085 0.000 1.260 18 Y CB 0.316 38.779 38.460 0.005 0.000 1.108 18 Y HN 0.305 nan 8.280 nan 0.000 0.509 19 P HA 0.062 nan 4.420 nan 0.000 0.271 19 P C -1.012 176.053 177.300 -0.391 0.000 1.233 19 P CA 0.386 63.289 63.100 -0.329 0.000 0.764 19 P CB 1.396 32.971 31.700 -0.210 0.000 0.825 20 V N 5.208 124.972 119.914 -0.250 0.000 2.487 20 V HA 0.191 4.302 4.120 -0.014 0.000 0.298 20 V C 0.393 176.473 176.094 -0.024 0.000 1.028 20 V CA -0.914 61.323 62.300 -0.104 0.000 0.860 20 V CB 2.269 34.132 31.823 0.067 0.000 0.991 20 V HN 0.244 nan 8.190 nan 0.000 0.427 21 V N 6.135 126.021 119.914 -0.045 0.000 2.488 21 V HA 0.420 4.531 4.120 -0.014 0.000 0.277 21 V C 0.008 176.123 176.094 0.034 0.000 1.046 21 V CA -0.107 62.168 62.300 -0.042 0.000 0.986 21 V CB 1.026 32.822 31.823 -0.045 0.000 0.989 21 V HN 0.554 nan 8.190 nan 0.000 0.475 22 I N 3.838 124.426 120.570 0.031 0.000 2.689 22 I HA 0.577 4.738 4.170 -0.014 0.000 0.299 22 I C -0.711 175.441 176.117 0.059 0.000 1.059 22 I CA -0.463 60.865 61.300 0.047 0.000 1.055 22 I CB 2.130 40.132 38.000 0.003 0.000 1.243 22 I HN 0.714 nan 8.210 nan 0.000 0.425 23 D N 3.494 123.938 120.400 0.074 0.000 2.857 23 D HA 0.628 5.260 4.640 -0.014 0.000 0.227 23 D C -1.284 175.079 176.300 0.104 0.000 1.192 23 D CA -0.349 53.711 54.000 0.099 0.000 0.857 23 D CB 2.491 43.346 40.800 0.093 0.000 1.645 23 D HN 0.380 nan 8.370 nan 0.000 0.482 24 V N 0.201 120.188 119.914 0.122 0.000 2.769 24 V HA 0.801 4.912 4.120 -0.014 0.000 0.312 24 V C -0.902 175.256 176.094 0.108 0.000 1.061 24 V CA -0.679 61.676 62.300 0.091 0.000 0.931 24 V CB 1.976 33.816 31.823 0.028 0.000 1.010 24 V HN 0.495 nan 8.190 nan 0.000 0.433 25 E N 2.438 122.690 120.200 0.087 0.000 2.195 25 E HA 0.712 5.054 4.350 -0.014 0.000 0.271 25 E C -0.158 176.456 176.600 0.022 0.000 0.923 25 E CA -0.190 56.268 56.400 0.095 0.000 0.790 25 E CB 2.219 32.001 29.700 0.136 0.000 1.155 25 E HN 1.126 nan 8.360 nan 0.000 0.402 26 T N -2.496 112.061 114.554 0.004 0.000 2.831 26 T HA 0.690 5.032 4.350 -0.014 0.000 0.287 26 T C 0.145 174.869 174.700 0.040 0.000 1.070 26 T CA -0.644 61.421 62.100 -0.059 0.000 1.010 26 T CB 1.577 70.228 68.868 -0.361 0.000 1.264 26 T HN 0.239 nan 8.240 nan 0.000 0.532 27 A N -0.372 122.483 122.820 0.058 0.000 2.507 27 A HA 0.797 5.108 4.320 -0.014 0.000 0.270 27 A C 0.928 178.539 177.584 0.046 0.000 1.318 27 A CA 0.267 52.335 52.037 0.051 0.000 0.924 27 A CB -0.949 18.065 19.000 0.023 0.000 1.061 27 A HN 1.774 nan 8.150 nan 0.000 0.516 28 G N -1.615 107.240 108.800 0.092 0.000 2.320 28 G HA2 0.312 4.263 3.960 -0.014 0.000 0.297 28 G HA3 0.312 4.263 3.960 -0.014 0.000 0.297 28 G C -0.047 175.018 174.900 0.275 0.000 1.344 28 G CA -0.158 44.970 45.100 0.048 0.000 0.851 28 G HN 0.662 nan 8.290 nan 0.000 0.567 29 F N -0.666 119.503 119.950 0.365 0.000 2.765 29 F HA 0.452 4.975 4.527 -0.008 0.000 0.302 29 F C 0.600 176.658 175.800 0.429 0.000 1.111 29 F CA -0.445 57.879 58.000 0.540 0.000 1.359 29 F CB 0.404 39.624 39.000 0.368 0.000 1.097 29 F HN 0.280 nan 8.300 nan 0.000 0.577 30 N N 1.847 120.671 118.700 0.206 0.000 2.462 30 N HA 0.271 5.002 4.740 -0.014 0.000 0.242 30 N C 0.917 176.270 175.510 -0.263 0.000 1.010 30 N CA 0.428 53.514 53.050 0.060 0.000 0.939 30 N CB 1.706 40.171 38.487 -0.037 0.000 1.127 30 N HN 0.246 nan 8.380 nan 0.000 0.509 31 A N 3.972 126.367 122.820 -0.709 0.000 2.067 31 A HA -0.083 4.228 4.320 -0.014 0.000 0.219 31 A C 1.950 179.127 177.584 -0.679 0.000 1.158 31 A CA 1.225 52.358 52.037 -1.508 0.000 0.661 31 A CB 0.038 18.291 19.000 -1.246 0.000 0.801 31 A HN 0.592 nan 8.150 nan 0.000 0.452 32 K N -0.755 119.444 120.400 -0.335 0.000 2.137 32 K HA -0.015 4.297 4.320 -0.014 0.000 0.202 32 K C 1.923 178.494 176.600 -0.048 0.000 1.052 32 K CA 1.752 57.928 56.287 -0.184 0.000 0.961 32 K CB 0.005 32.437 32.500 -0.113 0.000 0.741 32 K HN 0.628 nan 8.250 nan 0.000 0.452 33 T N -2.711 111.854 114.554 0.018 0.000 2.955 33 T HA 0.195 4.537 4.350 -0.014 0.000 0.251 33 T C 0.112 174.922 174.700 0.184 0.000 1.002 33 T CA -0.477 61.711 62.100 0.146 0.000 0.970 33 T CB 0.212 69.111 68.868 0.052 0.000 1.091 33 T HN -0.214 nan 8.240 nan 0.000 0.495 34 D N 2.304 122.792 120.400 0.145 0.000 2.225 34 D HA 0.626 5.258 4.640 -0.014 0.000 0.249 34 D C -0.005 176.476 176.300 0.301 0.000 1.052 34 D CA -0.331 53.764 54.000 0.158 0.000 0.909 34 D CB 1.513 42.420 40.800 0.178 0.000 1.186 34 D HN 0.475 nan 8.370 nan 0.000 0.431 35 A N 1.574 124.457 122.820 0.105 0.000 2.477 35 A HA 0.244 4.555 4.320 -0.014 0.000 0.246 35 A C -0.104 177.632 177.584 0.253 0.000 1.078 35 A CA -0.328 51.771 52.037 0.103 0.000 0.770 35 A CB 0.108 19.054 19.000 -0.090 0.000 1.011 35 A HN 0.488 nan 8.150 nan 0.000 0.494 36 L N 2.838 124.254 121.223 0.321 0.000 2.331 36 L HA 0.395 4.727 4.340 -0.014 0.000 0.278 36 L C 0.415 177.363 176.870 0.130 0.000 1.106 36 L CA 0.368 55.337 54.840 0.216 0.000 0.824 36 L CB 0.465 42.667 42.059 0.239 0.000 1.142 36 L HN 0.737 nan 8.230 nan 0.000 0.443 37 L N 2.875 124.151 121.223 0.088 0.000 2.577 37 L HA 0.419 4.751 4.340 -0.014 0.000 0.225 37 L C 0.214 177.153 176.870 0.115 0.000 1.053 37 L CA 0.023 54.921 54.840 0.097 0.000 0.866 37 L CB 0.265 42.379 42.059 0.091 0.000 1.132 37 L HN 0.623 nan 8.230 nan 0.000 0.486 38 E N 0.115 120.375 120.200 0.099 0.000 2.366 38 E HA 0.571 4.913 4.350 -0.014 0.000 0.278 38 E C -1.444 175.206 176.600 0.083 0.000 0.923 38 E CA -0.473 55.980 56.400 0.088 0.000 0.761 38 E CB 3.608 33.397 29.700 0.148 0.000 1.231 38 E HN -0.047 nan 8.360 nan 0.000 0.443 39 I N 1.143 121.762 120.570 0.082 0.000 2.692 39 I HA 0.696 4.857 4.170 -0.014 0.000 0.293 39 I C -1.860 174.373 176.117 0.194 0.000 1.200 39 I CA -0.422 60.949 61.300 0.117 0.000 1.036 39 I CB 1.454 39.495 38.000 0.069 0.000 1.258 39 I HN 0.705 nan 8.210 nan 0.000 0.421 40 A N 5.431 128.364 122.820 0.188 0.000 2.454 40 A HA 1.000 5.312 4.320 -0.014 0.000 0.302 40 A C -1.416 176.247 177.584 0.133 0.000 1.079 40 A CA -0.324 51.825 52.037 0.188 0.000 0.731 40 A CB 1.847 20.938 19.000 0.151 0.000 1.299 40 A HN 1.035 nan 8.150 nan 0.000 0.413 41 A N 1.068 123.966 122.820 0.130 0.000 2.422 41 A HA 0.769 5.080 4.320 -0.014 0.000 0.302 41 A C -1.167 176.476 177.584 0.098 0.000 1.041 41 A CA -0.279 51.838 52.037 0.133 0.000 0.708 41 A CB 0.884 20.004 19.000 0.199 0.000 1.257 41 A HN 0.775 nan 8.150 nan 0.000 0.414 42 I N 2.739 123.355 120.570 0.076 0.000 2.468 42 I HA 0.297 4.458 4.170 -0.014 0.000 0.284 42 I C 0.516 176.654 176.117 0.034 0.000 1.038 42 I CA -0.455 60.876 61.300 0.051 0.000 1.083 42 I CB 2.360 40.377 38.000 0.027 0.000 1.223 42 I HN 0.823 nan 8.210 nan 0.000 0.443 43 T N 4.683 119.264 114.554 0.045 0.000 2.849 43 T HA 0.718 5.059 4.350 -0.014 0.000 0.284 43 T C -0.220 174.475 174.700 -0.007 0.000 1.004 43 T CA -0.540 61.553 62.100 -0.010 0.000 1.021 43 T CB 1.423 70.348 68.868 0.096 0.000 1.013 43 T HN 0.347 nan 8.240 nan 0.000 0.527 44 L N 0.832 122.014 121.223 -0.068 0.000 2.301 44 L HA 0.732 5.064 4.340 -0.014 0.000 0.264 44 L C -0.077 176.836 176.870 0.072 0.000 1.016 44 L CA -1.335 53.522 54.840 0.028 0.000 0.821 44 L CB 2.106 44.207 42.059 0.071 0.000 1.346 44 L HN 0.894 nan 8.230 nan 0.000 0.429 45 K N 0.855 121.322 120.400 0.112 0.000 2.512 45 K HA 0.715 5.026 4.320 -0.014 0.000 0.263 45 K C -1.355 175.324 176.600 0.131 0.000 0.966 45 K CA -0.872 55.492 56.287 0.128 0.000 0.851 45 K CB 2.885 35.456 32.500 0.117 0.000 1.395 45 K HN 0.515 nan 8.250 nan 0.000 0.440 46 M N 2.897 122.570 119.600 0.120 0.000 2.311 46 M HA 0.213 4.685 4.480 -0.014 0.000 0.325 46 M C -1.196 175.157 176.300 0.088 0.000 1.061 46 M CA -0.416 54.947 55.300 0.106 0.000 0.957 46 M CB 1.479 34.126 32.600 0.080 0.000 1.646 46 M HN 0.896 nan 8.290 nan 0.000 0.434 47 D N 3.456 123.915 120.400 0.098 0.000 2.478 47 D HA 0.120 4.752 4.640 -0.014 0.000 0.274 47 D C 0.734 177.054 176.300 0.032 0.000 1.234 47 D CA -0.112 53.938 54.000 0.084 0.000 1.069 47 D CB 0.308 41.187 40.800 0.132 0.000 1.113 47 D HN 0.620 nan 8.370 nan 0.000 0.571 48 E N -0.238 119.982 120.200 0.033 0.000 2.085 48 E HA -0.267 4.074 4.350 -0.014 0.000 0.194 48 E C 1.699 178.265 176.600 -0.057 0.000 0.994 48 E CA 1.394 57.795 56.400 0.001 0.000 0.801 48 E CB -0.736 28.975 29.700 0.019 0.000 0.743 48 E HN 0.651 nan 8.360 nan 0.000 0.453 49 Q N 0.019 119.764 119.800 -0.091 0.000 2.451 49 Q HA 0.179 4.511 4.340 -0.014 0.000 0.206 49 Q C 0.711 176.385 176.000 -0.543 0.000 0.947 49 Q CA 0.521 56.162 55.803 -0.270 0.000 0.937 49 Q CB 0.360 28.971 28.738 -0.212 0.000 1.025 49 Q HN 0.500 nan 8.270 nan 0.000 0.511 50 G N 0.418 109.011 108.800 -0.345 0.000 2.142 50 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.225 50 G HA3 -0.218 3.733 3.960 -0.014 0.000 0.225 50 G C -0.690 174.031 174.900 -0.299 0.000 1.015 50 G CA -0.454 44.471 45.100 -0.293 0.000 0.716 50 G HN 0.297 nan 8.290 nan 0.000 0.508 51 W N -0.917 120.409 121.300 0.043 0.000 2.376 51 W HA 0.705 5.356 4.660 -0.014 0.000 0.322 51 W C 0.427 176.967 176.519 0.035 0.000 1.160 51 W CA -1.434 55.931 57.345 0.033 0.000 1.218 51 W CB 0.903 30.381 29.460 0.031 0.000 1.205 51 W HN 0.121 nan 8.180 nan 0.000 0.559 52 L N 5.146 126.548 121.223 0.299 0.000 2.326 52 L HA 0.515 4.846 4.340 -0.014 0.000 0.278 52 L C 0.168 177.140 176.870 0.171 0.000 1.092 52 L CA -0.438 54.518 54.840 0.194 0.000 0.810 52 L CB 0.449 42.598 42.059 0.150 0.000 1.153 52 L HN 0.476 nan 8.230 nan 0.000 0.439 53 M N 3.520 123.211 119.600 0.151 0.000 2.578 53 M HA 0.634 5.105 4.480 -0.014 0.000 0.276 53 M C -2.847 173.516 176.300 0.106 0.000 1.245 53 M CA -1.891 53.480 55.300 0.118 0.000 0.871 53 M CB 2.037 34.701 32.600 0.106 0.000 1.722 53 M HN 0.145 nan 8.290 nan 0.000 0.473 54 P HA 0.164 nan 4.420 nan 0.000 0.268 54 P C -1.051 176.289 177.300 0.066 0.000 1.205 54 P CA 0.349 63.490 63.100 0.068 0.000 0.771 54 P CB 0.703 32.431 31.700 0.047 0.000 0.858 55 D N 1.092 121.531 120.400 0.066 0.000 2.855 55 D HA 0.081 4.713 4.640 -0.014 0.000 0.257 55 D C -0.201 176.137 176.300 0.064 0.000 1.542 55 D CA 1.007 55.050 54.000 0.073 0.000 1.164 55 D CB 0.101 40.958 40.800 0.094 0.000 1.004 55 D HN 0.192 nan 8.370 nan 0.000 0.293 56 T N 0.007 114.604 114.554 0.072 0.000 2.859 56 T HA 0.613 4.955 4.350 -0.014 0.000 0.281 56 T C -0.693 174.041 174.700 0.057 0.000 1.005 56 T CA -0.440 61.699 62.100 0.065 0.000 1.025 56 T CB 1.710 70.628 68.868 0.082 0.000 0.977 56 T HN -0.021 nan 8.240 nan 0.000 0.458 57 T N 4.423 119.000 114.554 0.039 0.000 2.786 57 T HA 0.553 4.895 4.350 -0.014 0.000 0.283 57 T C -0.846 173.862 174.700 0.012 0.000 0.992 57 T CA -0.755 61.360 62.100 0.026 0.000 0.954 57 T CB 0.581 69.451 68.868 0.003 0.000 0.934 57 T HN 0.139 nan 8.240 nan 0.000 0.440 58 L N 3.237 124.474 121.223 0.025 0.000 2.342 58 L HA 0.612 4.943 4.340 -0.014 0.000 0.271 58 L C -0.014 176.822 176.870 -0.056 0.000 1.008 58 L CA -0.724 54.089 54.840 -0.045 0.000 0.818 58 L CB 1.511 43.615 42.059 0.075 0.000 1.296 58 L HN 0.766 nan 8.230 nan 0.000 0.427 59 H N 1.777 120.567 119.070 -0.467 0.000 3.038 59 H HA 0.526 5.073 4.556 -0.015 0.000 0.362 59 H C -2.028 172.850 175.328 -0.749 0.000 1.167 59 H CA -0.369 55.436 56.048 -0.405 0.000 1.197 59 H CB 2.073 31.678 29.762 -0.263 0.000 1.840 59 H HN 0.405 nan 8.280 nan 0.000 0.540 60 F N 2.814 122.304 119.950 -0.766 0.000 2.581 60 F HA 0.281 4.798 4.527 -0.017 0.000 0.311 60 F C -0.119 175.249 175.800 -0.720 0.000 1.113 60 F CA -0.831 56.812 58.000 -0.596 0.000 0.935 60 F CB 1.692 40.544 39.000 -0.247 0.000 1.232 60 F HN 0.462 nan 8.300 nan 0.000 0.445 61 H N 2.300 121.279 119.070 -0.151 0.000 2.527 61 H HA 0.512 5.061 4.556 -0.012 0.000 0.321 61 H C -0.691 174.656 175.328 0.031 0.000 1.087 61 H CA -0.357 55.667 56.048 -0.039 0.000 1.337 61 H CB 1.999 31.753 29.762 -0.013 0.000 1.440 61 H HN 0.269 nan 8.280 nan 0.000 0.490 62 V N 3.272 123.270 119.914 0.139 0.000 2.417 62 V HA 0.029 4.141 4.120 -0.014 0.000 0.291 62 V C 0.428 176.576 176.094 0.090 0.000 1.024 62 V CA -0.864 61.492 62.300 0.093 0.000 0.861 62 V CB 1.796 33.661 31.823 0.070 0.000 0.985 62 V HN 0.680 nan 8.190 nan 0.000 0.436 63 E N 7.039 127.284 120.200 0.074 0.000 2.344 63 E HA 0.242 4.583 4.350 -0.014 0.000 0.270 63 E C -2.499 174.137 176.600 0.061 0.000 1.021 63 E CA -1.520 54.914 56.400 0.057 0.000 0.887 63 E CB 0.868 30.597 29.700 0.048 0.000 0.997 63 E HN 0.403 nan 8.360 nan 0.000 0.429 64 P HA 0.004 nan 4.420 nan 0.000 0.262 64 P C -0.732 176.536 177.300 -0.054 0.000 1.199 64 P CA 0.141 63.212 63.100 -0.049 0.000 0.763 64 P CB -0.103 31.529 31.700 -0.114 0.000 0.790 65 F N 2.568 122.529 119.950 0.019 0.000 2.539 65 F HA 0.173 4.703 4.527 0.004 0.000 0.340 65 F C 0.040 175.842 175.800 0.003 0.000 1.185 65 F CA -1.123 56.882 58.000 0.008 0.000 1.333 65 F CB -0.403 38.600 39.000 0.005 0.000 1.152 65 F HN 0.014 nan 8.300 nan 0.000 0.602 66 V N 3.324 123.358 119.914 0.200 0.000 2.493 66 V HA 0.341 4.453 4.120 -0.014 0.000 0.292 66 V C 1.091 177.253 176.094 0.113 0.000 1.016 66 V CA 0.894 63.246 62.300 0.086 0.000 1.097 66 V CB -0.166 31.711 31.823 0.090 0.000 0.947 66 V HN 1.404 nan 8.190 nan 0.000 0.479 67 G N 3.527 112.302 108.800 -0.041 0.000 2.175 67 G HA2 -0.078 3.873 3.960 -0.014 0.000 0.244 67 G HA3 -0.078 3.873 3.960 -0.014 0.000 0.244 67 G C 0.372 175.180 174.900 -0.153 0.000 0.982 67 G CA 0.083 45.171 45.100 -0.020 0.000 0.641 67 G HN 1.487 nan 8.290 nan 0.000 0.527 68 A N -0.195 122.280 122.820 -0.575 0.000 2.407 68 A HA 0.629 4.941 4.320 -0.014 0.000 0.248 68 A C 0.480 177.861 177.584 -0.338 0.000 1.082 68 A CA 0.455 51.986 52.037 -0.844 0.000 0.785 68 A CB 0.198 18.282 19.000 -1.527 0.000 1.020 68 A HN 0.578 nan 8.150 nan 0.000 0.489 69 N N -0.444 118.137 118.700 -0.199 0.000 2.476 69 N HA 0.577 5.308 4.740 -0.014 0.000 0.275 69 N C -1.430 174.020 175.510 -0.101 0.000 1.190 69 N CA -0.470 52.513 53.050 -0.112 0.000 0.977 69 N CB 0.819 39.265 38.487 -0.068 0.000 1.200 69 N HN 0.398 nan 8.380 nan 0.000 0.515 70 L N 1.778 122.958 121.223 -0.073 0.000 2.476 70 L HA 0.239 4.570 4.340 -0.014 0.000 0.269 70 L C -1.230 175.617 176.870 -0.039 0.000 0.965 70 L CA -0.559 54.251 54.840 -0.051 0.000 0.845 70 L CB 1.828 43.858 42.059 -0.049 0.000 1.259 70 L HN 0.409 nan 8.230 nan 0.000 0.403 71 Q N 4.985 124.767 119.800 -0.031 0.000 2.368 71 Q HA 0.373 4.704 4.340 -0.014 0.000 0.256 71 Q C -1.866 174.136 176.000 0.003 0.000 0.980 71 Q CA -2.027 53.762 55.803 -0.025 0.000 0.887 71 Q CB 1.497 30.207 28.738 -0.046 0.000 1.221 71 Q HN 0.286 nan 8.270 nan 0.000 0.458 72 P HA -0.242 nan 4.420 nan 0.000 0.216 72 P C 1.104 178.425 177.300 0.034 0.000 1.150 72 P CA 1.448 64.558 63.100 0.017 0.000 0.843 72 P CB 0.430 32.138 31.700 0.013 0.000 0.787 73 E N 0.040 120.261 120.200 0.035 0.000 2.110 73 E HA -0.162 4.179 4.350 -0.014 0.000 0.193 73 E C 1.976 178.619 176.600 0.072 0.000 0.988 73 E CA 1.716 58.145 56.400 0.048 0.000 0.804 73 E CB -1.439 28.284 29.700 0.037 0.000 0.745 73 E HN 0.187 nan 8.360 nan 0.000 0.458 74 A N 1.778 124.634 122.820 0.060 0.000 1.930 74 A HA -0.025 4.286 4.320 -0.014 0.000 0.217 74 A C 2.497 180.157 177.584 0.127 0.000 1.175 74 A CA 1.103 53.193 52.037 0.088 0.000 0.627 74 A CB -0.673 18.366 19.000 0.065 0.000 0.815 74 A HN 0.214 nan 8.150 nan 0.000 0.443 75 L N -0.943 120.330 121.223 0.082 0.000 2.109 75 L HA -0.118 4.214 4.340 -0.014 0.000 0.207 75 L C 3.060 179.972 176.870 0.070 0.000 1.086 75 L CA 0.849 55.730 54.840 0.069 0.000 0.760 75 L CB -0.540 41.543 42.059 0.039 0.000 0.910 75 L HN 0.426 nan 8.230 nan 0.000 0.437 76 A N -0.001 122.866 122.820 0.077 0.000 1.902 76 A HA -0.262 4.049 4.320 -0.014 0.000 0.217 76 A C 2.157 179.794 177.584 0.088 0.000 1.181 76 A CA 1.484 53.563 52.037 0.069 0.000 0.623 76 A CB -0.744 18.298 19.000 0.070 0.000 0.818 76 A HN 0.373 nan 8.150 nan 0.000 0.443 77 F N 2.329 122.261 119.950 -0.030 0.000 2.075 77 F HA -0.183 4.333 4.527 -0.019 0.000 0.297 77 F C 2.126 177.888 175.800 -0.063 0.000 1.113 77 F CA 2.060 60.018 58.000 -0.070 0.000 1.218 77 F CB -0.305 38.629 39.000 -0.111 0.000 0.984 77 F HN 0.520 nan 8.300 nan 0.000 0.472 78 N N -0.960 117.756 118.700 0.028 0.000 2.398 78 N HA 0.104 4.836 4.740 -0.014 0.000 0.188 78 N C 1.516 177.021 175.510 -0.008 0.000 1.122 78 N CA 0.719 53.755 53.050 -0.022 0.000 0.866 78 N CB 0.102 38.662 38.487 0.122 0.000 0.970 78 N HN 0.414 nan 8.380 nan 0.000 0.462 79 G N 1.327 110.124 108.800 -0.006 0.000 2.175 79 G HA2 -0.294 3.657 3.960 -0.014 0.000 0.265 79 G HA3 -0.294 3.657 3.960 -0.014 0.000 0.265 79 G C 0.054 174.962 174.900 0.014 0.000 0.979 79 G CA 0.181 45.279 45.100 -0.005 0.000 0.663 79 G HN 0.412 nan 8.290 nan 0.000 0.533 80 I N 0.840 121.431 120.570 0.036 0.000 2.529 80 I HA 0.330 4.491 4.170 -0.014 0.000 0.284 80 I C -0.013 176.119 176.117 0.024 0.000 1.082 80 I CA -0.168 61.156 61.300 0.040 0.000 1.406 80 I CB 1.166 39.207 38.000 0.069 0.000 1.405 80 I HN 0.087 nan 8.210 nan 0.000 0.548 81 D N 8.281 128.687 120.400 0.010 0.000 2.446 81 D HA 0.315 4.947 4.640 -0.014 0.000 0.251 81 D C -1.900 174.398 176.300 -0.003 0.000 1.137 81 D CA -2.143 51.858 54.000 0.002 0.000 0.890 81 D CB 1.518 42.315 40.800 -0.006 0.000 1.071 81 D HN 0.094 nan 8.370 nan 0.000 0.528 82 P HA -0.063 nan 4.420 nan 0.000 0.222 82 P C -0.256 177.038 177.300 -0.010 0.000 1.142 82 P CA 0.975 64.073 63.100 -0.002 0.000 0.788 82 P CB 0.095 31.789 31.700 -0.010 0.000 0.767 83 N N -0.806 117.886 118.700 -0.013 0.000 2.458 83 N HA 0.038 4.770 4.740 -0.014 0.000 0.274 83 N C -0.363 175.138 175.510 -0.016 0.000 1.242 83 N CA -0.293 52.749 53.050 -0.014 0.000 0.904 83 N CB -0.022 38.456 38.487 -0.015 0.000 1.206 83 N HN -0.007 nan 8.380 nan 0.000 0.510 84 D N 1.074 121.462 120.400 -0.020 0.000 2.317 84 D HA 0.116 4.748 4.640 -0.014 0.000 0.252 84 D C -1.342 174.943 176.300 -0.025 0.000 1.174 84 D CA -2.225 51.760 54.000 -0.025 0.000 0.866 84 D CB 1.314 42.092 40.800 -0.037 0.000 1.127 84 D HN -0.005 nan 8.370 nan 0.000 0.467 85 P HA -0.177 nan 4.420 nan 0.000 0.222 85 P C -0.507 176.782 177.300 -0.019 0.000 1.157 85 P CA 1.588 64.678 63.100 -0.017 0.000 0.905 85 P CB 0.068 31.758 31.700 -0.016 0.000 0.792 86 D N -3.389 116.995 120.400 -0.028 0.000 2.656 86 D HA 0.163 4.795 4.640 -0.014 0.000 0.303 86 D C 0.472 176.737 176.300 -0.058 0.000 1.199 86 D CA -0.482 53.500 54.000 -0.031 0.000 0.797 86 D CB -0.224 40.562 40.800 -0.022 0.000 1.170 86 D HN -0.068 nan 8.370 nan 0.000 0.509 87 R N 0.738 121.195 120.500 -0.071 0.000 2.285 87 R HA 0.125 4.456 4.340 -0.014 0.000 0.213 87 R C 1.337 177.549 176.300 -0.146 0.000 1.068 87 R CA 0.696 56.709 56.100 -0.145 0.000 1.004 87 R CB -0.215 30.022 30.300 -0.105 0.000 0.873 87 R HN 0.545 nan 8.270 nan 0.000 0.467 88 G N 0.643 109.417 108.800 -0.044 0.000 2.198 88 G HA2 -0.331 3.620 3.960 -0.014 0.000 0.260 88 G HA3 -0.331 3.620 3.960 -0.014 0.000 0.260 88 G C 0.148 175.091 174.900 0.073 0.000 1.025 88 G CA 0.223 45.333 45.100 0.016 0.000 0.769 88 G HN 0.540 nan 8.290 nan 0.000 0.507 89 A N -0.930 121.927 122.820 0.061 0.000 2.407 89 A HA 0.794 5.106 4.320 -0.014 0.000 0.248 89 A C 0.841 178.478 177.584 0.088 0.000 1.082 89 A CA 0.393 52.492 52.037 0.104 0.000 0.785 89 A CB 0.939 19.987 19.000 0.079 0.000 1.020 89 A HN 1.925 nan 8.150 nan 0.000 0.489 90 V N 0.183 120.155 119.914 0.098 0.000 3.113 90 V HA 0.843 4.955 4.120 -0.014 0.000 0.316 90 V C 0.360 176.477 176.094 0.038 0.000 1.125 90 V CA -0.242 62.096 62.300 0.064 0.000 1.026 90 V CB 1.183 33.044 31.823 0.064 0.000 1.080 90 V HN 1.369 nan 8.190 nan 0.000 0.444 91 S N 0.985 116.705 115.700 0.033 0.000 2.584 91 S HA 0.369 4.831 4.470 -0.014 0.000 0.270 91 S C 1.412 176.014 174.600 0.003 0.000 1.346 91 S CA 0.161 58.387 58.200 0.044 0.000 1.018 91 S CB 0.751 63.995 63.200 0.074 0.000 0.899 91 S HN 1.822 nan 8.310 nan 0.000 0.542 92 G N 0.821 109.636 108.800 0.025 0.000 2.469 92 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.219 92 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.219 92 G C 1.098 175.941 174.900 -0.094 0.000 1.150 92 G CA 1.186 46.265 45.100 -0.034 0.000 0.763 92 G HN 0.946 nan 8.290 nan 0.000 0.561 93 Y N 1.426 121.651 120.300 -0.124 0.000 2.165 93 Y HA -0.178 4.362 4.550 -0.016 0.000 0.286 93 Y C 2.702 178.502 175.900 -0.167 0.000 1.155 93 Y CA 2.335 60.358 58.100 -0.128 0.000 1.164 93 Y CB -0.200 38.209 38.460 -0.085 0.000 0.978 93 Y HN 0.317 nan 8.280 nan 0.000 0.513 94 E N 0.361 120.458 120.200 -0.173 0.000 2.051 94 E HA -0.155 4.187 4.350 -0.014 0.000 0.192 94 E C 2.312 178.565 176.600 -0.579 0.000 0.991 94 E CA 1.542 57.759 56.400 -0.306 0.000 0.799 94 E CB -0.574 29.061 29.700 -0.109 0.000 0.748 94 E HN 0.539 nan 8.360 nan 0.000 0.449 95 A N 0.459 122.853 122.820 -0.711 0.000 1.858 95 A HA -0.160 4.151 4.320 -0.014 0.000 0.216 95 A C 2.313 179.369 177.584 -0.879 0.000 1.190 95 A CA 1.525 52.799 52.037 -1.271 0.000 0.617 95 A CB -0.862 17.640 19.000 -0.830 0.000 0.827 95 A HN 0.329 nan 8.150 nan 0.000 0.443 96 L N -1.397 119.427 121.223 -0.664 0.000 2.093 96 L HA -0.188 4.143 4.340 -0.014 0.000 0.208 96 L C 2.744 179.086 176.870 -0.880 0.000 1.085 96 L CA 1.511 55.849 54.840 -0.838 0.000 0.755 96 L CB -0.716 40.837 42.059 -0.843 0.000 0.904 96 L HN 0.623 nan 8.230 nan 0.000 0.435 97 H N 0.387 119.005 119.070 -0.754 0.000 2.352 97 H HA -0.231 4.317 4.556 -0.014 0.000 0.299 97 H C 2.106 177.250 175.328 -0.305 0.000 1.097 97 H CA 2.198 57.917 56.048 -0.548 0.000 1.311 97 H CB 0.344 29.649 29.762 -0.762 0.000 1.377 97 H HN 0.300 nan 8.280 nan 0.000 0.504 98 E N 0.717 120.815 120.200 -0.170 0.000 2.072 98 E HA -0.081 4.261 4.350 -0.014 0.000 0.191 98 E C 2.633 179.249 176.600 0.027 0.000 0.985 98 E CA 1.223 57.618 56.400 -0.009 0.000 0.801 98 E CB -0.425 29.317 29.700 0.069 0.000 0.750 98 E HN 0.561 nan 8.360 nan 0.000 0.452 99 I N -0.111 120.438 120.570 -0.036 0.000 2.142 99 I HA -0.269 3.893 4.170 -0.014 0.000 0.240 99 I C 2.165 178.435 176.117 0.255 0.000 1.078 99 I CA 1.309 62.684 61.300 0.125 0.000 1.343 99 I CB -0.414 37.638 38.000 0.086 0.000 1.046 99 I HN 0.152 nan 8.210 nan 0.000 0.405 100 F N 0.949 120.906 119.950 0.011 0.000 2.202 100 F HA -0.281 4.239 4.527 -0.012 0.000 0.301 100 F C 2.700 178.445 175.800 -0.092 0.000 1.082 100 F CA 0.942 58.929 58.000 -0.021 0.000 1.313 100 F CB -0.290 38.661 39.000 -0.081 0.000 1.024 100 F HN 0.085 nan 8.300 nan 0.000 0.495 101 K N 0.960 121.386 120.400 0.044 0.000 2.001 101 K HA -0.143 4.168 4.320 -0.014 0.000 0.208 101 K C 1.893 178.511 176.600 0.029 0.000 1.048 101 K CA 1.491 57.764 56.287 -0.023 0.000 0.932 101 K CB -0.348 32.115 32.500 -0.062 0.000 0.715 101 K HN 0.020 nan 8.250 nan 0.000 0.437 102 V N 0.966 120.925 119.914 0.076 0.000 2.332 102 V HA -0.234 3.878 4.120 -0.014 0.000 0.248 102 V C 2.362 178.507 176.094 0.086 0.000 1.055 102 V CA 1.615 63.968 62.300 0.090 0.000 1.038 102 V CB -0.206 31.694 31.823 0.128 0.000 0.651 102 V HN 0.210 nan 8.190 nan 0.000 0.450 103 V N -0.269 119.713 119.914 0.112 0.000 2.295 103 V HA -0.251 3.861 4.120 -0.014 0.000 0.246 103 V C 2.595 178.638 176.094 -0.084 0.000 1.049 103 V CA 2.038 64.388 62.300 0.083 0.000 1.024 103 V CB -0.769 31.083 31.823 0.049 0.000 0.648 103 V HN 0.460 nan 8.190 nan 0.000 0.447 104 R N 0.075 120.524 120.500 -0.085 0.000 2.091 104 R HA -0.237 4.095 4.340 -0.014 0.000 0.238 104 R C 2.414 178.625 176.300 -0.148 0.000 1.136 104 R CA 1.781 57.800 56.100 -0.135 0.000 0.959 104 R CB -0.399 29.844 30.300 -0.096 0.000 0.856 104 R HN 0.317 nan 8.270 nan 0.000 0.437 105 K N 0.399 120.744 120.400 -0.092 0.000 2.032 105 K HA -0.110 4.202 4.320 -0.014 0.000 0.209 105 K C 1.964 178.477 176.600 -0.145 0.000 1.048 105 K CA 1.984 58.223 56.287 -0.081 0.000 0.927 105 K CB -0.966 31.520 32.500 -0.024 0.000 0.712 105 K HN 0.220 nan 8.250 nan 0.000 0.441 106 G N 0.931 109.617 108.800 -0.189 0.000 2.446 106 G HA2 -0.236 3.716 3.960 -0.014 0.000 0.217 106 G HA3 -0.236 3.716 3.960 -0.014 0.000 0.217 106 G C 1.685 176.127 174.900 -0.762 0.000 1.168 106 G CA 1.226 46.106 45.100 -0.366 0.000 0.771 106 G HN 0.364 nan 8.290 nan 0.000 0.551 107 I N 0.364 120.425 120.570 -0.848 0.000 2.163 107 I HA -0.195 3.966 4.170 -0.014 0.000 0.243 107 I C 2.840 178.763 176.117 -0.323 0.000 1.085 107 I CA 1.223 62.139 61.300 -0.640 0.000 1.347 107 I CB -0.162 37.597 38.000 -0.401 0.000 1.044 107 I HN 0.055 nan 8.210 nan 0.000 0.408 108 K N 0.982 121.243 120.400 -0.232 0.000 2.002 108 K HA -0.105 4.206 4.320 -0.014 0.000 0.209 108 K C 2.252 178.787 176.600 -0.108 0.000 1.048 108 K CA 1.651 57.856 56.287 -0.137 0.000 0.930 108 K CB -0.614 31.825 32.500 -0.102 0.000 0.714 108 K HN 0.320 nan 8.250 nan 0.000 0.438 109 A N 1.002 123.757 122.820 -0.109 0.000 1.933 109 A HA -0.116 4.196 4.320 -0.014 0.000 0.218 109 A C 2.233 179.793 177.584 -0.039 0.000 1.175 109 A CA 2.018 54.020 52.037 -0.058 0.000 0.628 109 A CB -0.319 18.658 19.000 -0.038 0.000 0.814 109 A HN 0.244 nan 8.150 nan 0.000 0.444 110 S N -2.310 113.351 115.700 -0.064 0.000 2.503 110 S HA 0.374 4.836 4.470 -0.014 0.000 0.215 110 S C 1.279 175.880 174.600 0.002 0.000 1.003 110 S CA 0.728 58.930 58.200 0.003 0.000 0.910 110 S CB 0.329 63.574 63.200 0.075 0.000 0.790 110 S HN 1.669 nan 8.310 nan 0.000 0.514 111 G N 1.044 109.819 108.800 -0.042 0.000 2.149 111 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.235 111 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.235 111 G C 0.200 175.090 174.900 -0.016 0.000 1.018 111 G CA -0.030 45.053 45.100 -0.028 0.000 0.728 111 G HN 0.502 nan 8.290 nan 0.000 0.508 112 c N -0.361 118.221 118.600 -0.030 0.000 2.411 112 c HA 0.607 5.169 4.570 -0.014 0.000 0.358 112 c C 1.652 175.708 174.090 -0.057 0.000 1.349 112 c CA 0.360 56.688 56.329 -0.002 0.000 2.326 112 c CB 1.191 43.750 42.510 0.081 0.000 2.166 112 c HN 0.792 nan 8.230 nan 0.000 0.609 113 N N -0.575 118.087 118.700 -0.063 0.000 2.193 113 N HA 0.244 4.976 4.740 -0.014 0.000 0.210 113 N C -0.079 175.380 175.510 -0.085 0.000 1.215 113 N CA -0.146 52.852 53.050 -0.086 0.000 0.901 113 N CB 0.334 38.765 38.487 -0.094 0.000 1.060 113 N HN 0.547 nan 8.380 nan 0.000 0.508 114 R N -0.126 120.345 120.500 -0.049 0.000 2.692 114 R HA 0.776 5.107 4.340 -0.014 0.000 0.269 114 R C -1.869 174.502 176.300 0.118 0.000 1.030 114 R CA -0.476 55.630 56.100 0.011 0.000 0.882 114 R CB 1.457 31.801 30.300 0.072 0.000 1.250 114 R HN 0.160 nan 8.270 nan 0.000 0.465 115 A N 2.824 125.648 122.820 0.006 0.000 2.295 115 A HA 0.736 5.047 4.320 -0.014 0.000 0.318 115 A C -0.857 176.706 177.584 -0.034 0.000 1.134 115 A CA -0.593 51.395 52.037 -0.081 0.000 0.827 115 A CB 0.607 19.267 19.000 -0.567 0.000 1.136 115 A HN 0.681 nan 8.150 nan 0.000 0.493 116 I N 1.782 122.267 120.570 -0.142 0.000 2.545 116 I HA 0.433 4.595 4.170 -0.014 0.000 0.292 116 I C -0.300 175.718 176.117 -0.164 0.000 1.040 116 I CA -0.945 60.171 61.300 -0.308 0.000 1.068 116 I CB 1.629 39.004 38.000 -1.041 0.000 1.251 116 I HN 0.853 nan 8.210 nan 0.000 0.424 117 M N 7.880 127.507 119.600 0.045 0.000 2.188 117 M HA 0.335 4.807 4.480 -0.014 0.000 0.354 117 M C -1.558 174.656 176.300 -0.143 0.000 1.342 117 M CA -0.175 55.176 55.300 0.086 0.000 1.117 117 M CB 0.761 33.436 32.600 0.125 0.000 1.670 117 M HN 0.403 nan 8.290 nan 0.000 0.466 118 V N 5.708 125.521 119.914 -0.169 0.000 2.347 118 V HA 0.825 4.936 4.120 -0.014 0.000 0.280 118 V C -0.102 175.925 176.094 -0.112 0.000 1.021 118 V CA -0.414 61.731 62.300 -0.259 0.000 0.847 118 V CB 0.507 31.969 31.823 -0.602 0.000 0.990 118 V HN 0.969 nan 8.190 nan 0.000 0.444 119 A N 3.324 126.121 122.820 -0.037 0.000 2.606 119 A HA 0.713 5.025 4.320 -0.014 0.000 0.293 119 A C -1.314 176.323 177.584 0.088 0.000 1.082 119 A CA -0.728 51.339 52.037 0.049 0.000 0.685 119 A CB 1.229 20.277 19.000 0.079 0.000 1.284 119 A HN 0.855 nan 8.150 nan 0.000 0.408 120 H N 0.875 119.974 119.070 0.048 0.000 2.742 120 H HA 0.395 4.943 4.556 -0.014 0.000 0.302 120 H C 0.228 175.591 175.328 0.058 0.000 1.069 120 H CA 1.401 57.478 56.048 0.048 0.000 1.446 120 H CB -0.086 29.703 29.762 0.045 0.000 1.462 120 H HN 0.765 nan 8.280 nan 0.000 0.499 121 N N 2.800 121.412 118.700 -0.147 0.000 2.671 121 N HA -0.250 4.481 4.740 -0.014 0.000 0.261 121 N C 0.701 176.267 175.510 0.093 0.000 1.053 121 N CA 0.268 53.304 53.050 -0.023 0.000 0.732 121 N CB -0.523 37.973 38.487 0.016 0.000 0.887 121 N HN 0.762 nan 8.380 nan 0.000 0.546 122 A N 0.516 123.367 122.820 0.053 0.000 1.978 122 A HA -0.257 4.054 4.320 -0.014 0.000 0.220 122 A C 2.069 179.739 177.584 0.144 0.000 1.170 122 A CA 1.816 53.906 52.037 0.088 0.000 0.636 122 A CB -0.362 18.650 19.000 0.020 0.000 0.810 122 A HN 0.774 nan 8.150 nan 0.000 0.448 123 N N -1.384 117.390 118.700 0.124 0.000 2.104 123 N HA -0.210 4.522 4.740 -0.014 0.000 0.190 123 N C 1.711 177.369 175.510 0.246 0.000 1.024 123 N CA 1.700 54.837 53.050 0.145 0.000 0.853 123 N CB -0.257 38.293 38.487 0.105 0.000 1.008 123 N HN 0.490 nan 8.380 nan 0.000 0.424 124 F N 1.974 122.013 119.950 0.149 0.000 2.046 124 F HA -0.181 4.335 4.527 -0.017 0.000 0.297 124 F C 1.730 177.705 175.800 0.292 0.000 1.123 124 F CA 2.090 60.227 58.000 0.228 0.000 1.199 124 F CB -0.493 38.612 39.000 0.174 0.000 0.972 124 F HN 0.052 nan 8.300 nan 0.000 0.474 125 D N -1.292 119.343 120.400 0.392 0.000 2.149 125 D HA -0.233 4.398 4.640 -0.014 0.000 0.198 125 D C 2.261 178.638 176.300 0.129 0.000 0.990 125 D CA 1.613 55.750 54.000 0.227 0.000 0.839 125 D CB -0.586 40.339 40.800 0.207 0.000 0.948 125 D HN 0.418 nan 8.370 nan 0.000 0.460 126 H N 0.607 119.705 119.070 0.046 0.000 2.321 126 H HA -0.115 4.433 4.556 -0.014 0.000 0.300 126 H C 2.034 177.349 175.328 -0.021 0.000 1.087 126 H CA 1.976 58.014 56.048 -0.017 0.000 1.319 126 H CB 0.075 29.836 29.762 -0.002 0.000 1.379 126 H HN 0.211 nan 8.280 nan 0.000 0.501 127 S N -0.108 115.657 115.700 0.109 0.000 2.368 127 S HA -0.153 4.309 4.470 -0.014 0.000 0.225 127 S C 2.203 176.703 174.600 -0.167 0.000 1.030 127 S CA 1.176 59.360 58.200 -0.027 0.000 0.999 127 S CB -1.081 62.089 63.200 -0.049 0.000 0.844 127 S HN 0.287 nan 8.310 nan 0.000 0.459 128 F N 1.298 121.119 119.950 -0.216 0.000 2.186 128 F HA 0.123 4.640 4.527 -0.017 0.000 0.299 128 F C 2.724 178.423 175.800 -0.168 0.000 1.090 128 F CA 1.472 59.348 58.000 -0.207 0.000 1.307 128 F CB -0.340 38.506 39.000 -0.256 0.000 1.019 128 F HN 0.191 nan 8.300 nan 0.000 0.489 129 M N -0.677 118.909 119.600 -0.023 0.000 2.132 129 M HA -0.217 4.255 4.480 -0.014 0.000 0.263 129 M C 2.099 178.311 176.300 -0.147 0.000 1.065 129 M CA 1.510 56.738 55.300 -0.119 0.000 1.122 129 M CB -0.121 32.335 32.600 -0.240 0.000 1.365 129 M HN 0.104 nan 8.290 nan 0.000 0.411 130 M N -0.051 119.419 119.600 -0.216 0.000 2.117 130 M HA -0.105 4.367 4.480 -0.014 0.000 0.262 130 M C 2.398 178.619 176.300 -0.131 0.000 1.065 130 M CA 1.744 56.938 55.300 -0.178 0.000 1.114 130 M CB -1.734 30.745 32.600 -0.202 0.000 1.361 130 M HN 0.371 nan 8.290 nan 0.000 0.408 131 A N 0.324 123.046 122.820 -0.163 0.000 1.902 131 A HA 0.005 4.317 4.320 -0.014 0.000 0.217 131 A C 2.431 179.906 177.584 -0.183 0.000 1.181 131 A CA 2.120 54.041 52.037 -0.192 0.000 0.623 131 A CB -0.913 17.920 19.000 -0.279 0.000 0.818 131 A HN 0.480 nan 8.150 nan 0.000 0.443 132 A N -0.340 122.397 122.820 -0.138 0.000 1.972 132 A HA 0.205 4.516 4.320 -0.014 0.000 0.219 132 A C 2.433 179.960 177.584 -0.096 0.000 1.169 132 A CA 1.931 53.897 52.037 -0.118 0.000 0.635 132 A CB -0.812 18.152 19.000 -0.061 0.000 0.810 132 A HN 0.965 nan 8.150 nan 0.000 0.446 133 A N 0.070 122.853 122.820 -0.062 0.000 1.872 133 A HA -0.079 4.232 4.320 -0.014 0.000 0.214 133 A C 1.954 179.539 177.584 0.001 0.000 1.187 133 A CA 1.918 53.961 52.037 0.010 0.000 0.614 133 A CB -0.552 18.523 19.000 0.125 0.000 0.826 133 A HN 0.595 nan 8.150 nan 0.000 0.442 134 E N 0.173 120.349 120.200 -0.041 0.000 2.049 134 E HA -0.272 4.069 4.350 -0.014 0.000 0.198 134 E C 2.123 178.681 176.600 -0.069 0.000 1.007 134 E CA 1.971 58.340 56.400 -0.053 0.000 0.809 134 E CB -0.314 29.338 29.700 -0.081 0.000 0.749 134 E HN 0.501 nan 8.360 nan 0.000 0.450 135 R N -0.521 119.905 120.500 -0.124 0.000 2.119 135 R HA -0.142 4.190 4.340 -0.014 0.000 0.246 135 R C 1.917 178.169 176.300 -0.079 0.000 1.146 135 R CA 1.723 57.727 56.100 -0.160 0.000 0.962 135 R CB -0.439 29.687 30.300 -0.290 0.000 0.863 135 R HN 0.311 nan 8.270 nan 0.000 0.442 136 A N -0.766 122.040 122.820 -0.024 0.000 2.278 136 A HA 0.143 4.454 4.320 -0.014 0.000 0.212 136 A C 0.601 178.240 177.584 0.092 0.000 1.213 136 A CA 0.511 52.587 52.037 0.064 0.000 0.840 136 A CB 0.171 19.259 19.000 0.146 0.000 0.866 136 A HN 0.296 nan 8.150 nan 0.000 0.489 137 S N -1.234 114.490 115.700 0.039 0.000 3.477 137 S HA -0.161 4.301 4.470 -0.014 0.000 0.357 137 S C 0.230 174.888 174.600 0.096 0.000 1.083 137 S CA 0.686 58.912 58.200 0.043 0.000 1.042 137 S CB -1.848 61.362 63.200 0.017 0.000 0.911 137 S HN 0.579 nan 8.310 nan 0.000 0.490 138 L N 0.236 121.539 121.223 0.134 0.000 2.426 138 L HA 0.398 4.729 4.340 -0.014 0.000 0.271 138 L C 0.450 177.397 176.870 0.129 0.000 1.169 138 L CA 0.217 55.165 54.840 0.179 0.000 0.836 138 L CB 0.605 42.798 42.059 0.224 0.000 1.112 138 L HN 0.016 nan 8.230 nan 0.000 0.465 139 K N 1.281 121.748 120.400 0.111 0.000 2.395 139 K HA 0.488 4.799 4.320 -0.014 0.000 0.245 139 K C -0.525 176.086 176.600 0.018 0.000 1.017 139 K CA -0.906 55.409 56.287 0.047 0.000 0.852 139 K CB 1.307 33.824 32.500 0.029 0.000 1.311 139 K HN 0.286 nan 8.250 nan 0.000 0.452 140 R N 1.079 121.554 120.500 -0.041 0.000 3.332 140 R HA -0.233 4.099 4.340 -0.014 0.000 0.263 140 R C -1.459 174.728 176.300 -0.188 0.000 1.053 140 R CA 0.913 56.958 56.100 -0.092 0.000 0.705 140 R CB -2.705 27.558 30.300 -0.062 0.000 1.166 140 R HN 0.824 nan 8.270 nan 0.000 0.427 141 N N 1.768 120.320 118.700 -0.248 0.000 2.427 141 N HA 0.088 4.820 4.740 -0.014 0.000 0.269 141 N C -1.183 174.054 175.510 -0.456 0.000 1.235 141 N CA -0.917 51.800 53.050 -0.556 0.000 0.934 141 N CB 0.783 39.056 38.487 -0.355 0.000 1.121 141 N HN 0.186 nan 8.380 nan 0.000 0.480 142 P HA -0.076 nan 4.420 nan 0.000 0.229 142 P C -0.367 176.730 177.300 -0.337 0.000 1.160 142 P CA 0.654 63.521 63.100 -0.389 0.000 0.777 142 P CB 0.081 31.529 31.700 -0.421 0.000 0.814 143 F N 0.515 120.285 119.950 -0.301 0.000 2.443 143 F HA 0.150 4.669 4.527 -0.012 0.000 0.353 143 F C 1.702 177.465 175.800 -0.061 0.000 1.101 143 F CA -0.386 57.539 58.000 -0.125 0.000 1.226 143 F CB -0.107 38.818 39.000 -0.124 0.000 1.140 143 F HN -0.025 nan 8.300 nan 0.000 0.557 144 H N 6.005 125.152 119.070 0.127 0.000 2.928 144 H HA 0.024 4.571 4.556 -0.014 0.000 0.338 144 H C -1.596 173.769 175.328 0.061 0.000 1.047 144 H CA -1.193 54.898 56.048 0.071 0.000 1.435 144 H CB 1.441 31.267 29.762 0.107 0.000 1.428 144 H HN 0.339 nan 8.280 nan 0.000 0.590 145 P HA -0.042 nan 4.420 nan 0.000 0.233 145 P C 0.449 177.627 177.300 -0.203 0.000 1.167 145 P CA 1.023 63.925 63.100 -0.329 0.000 0.770 145 P CB 0.205 31.404 31.700 -0.835 0.000 0.837 146 F N -0.636 119.540 119.950 0.377 0.000 2.577 146 F HA 0.378 4.896 4.527 -0.014 0.000 0.282 146 F C 1.391 177.132 175.800 -0.099 0.000 0.957 146 F CA -0.580 57.496 58.000 0.127 0.000 1.168 146 F CB -0.335 38.773 39.000 0.179 0.000 0.958 146 F HN -0.272 nan 8.300 nan 0.000 0.702 147 A N 1.382 124.222 122.820 0.033 0.000 2.388 147 A HA 0.554 4.865 4.320 -0.014 0.000 0.257 147 A C 0.144 177.479 177.584 -0.414 0.000 1.095 147 A CA 0.487 52.301 52.037 -0.372 0.000 0.791 147 A CB -0.136 18.364 19.000 -0.834 0.000 1.029 147 A HN 0.310 nan 8.150 nan 0.000 0.489 148 T N -1.398 112.922 114.554 -0.389 0.000 2.843 148 T HA 0.629 4.970 4.350 -0.014 0.000 0.302 148 T C -0.771 173.800 174.700 -0.215 0.000 1.232 148 T CA -0.516 61.376 62.100 -0.347 0.000 1.009 148 T CB 0.919 69.663 68.868 -0.207 0.000 1.254 148 T HN 0.369 nan 8.240 nan 0.000 0.504 149 F N 1.518 121.300 119.950 -0.279 0.000 2.293 149 F HA 0.313 4.832 4.527 -0.014 0.000 0.370 149 F C 0.311 176.003 175.800 -0.181 0.000 1.090 149 F CA -1.080 56.768 58.000 -0.253 0.000 1.133 149 F CB 0.978 39.761 39.000 -0.360 0.000 1.360 149 F HN 0.654 nan 8.300 nan 0.000 0.489 150 D N 2.539 122.972 120.400 0.055 0.000 2.336 150 D HA 0.020 4.652 4.640 -0.014 0.000 0.249 150 D C 1.292 177.571 176.300 -0.035 0.000 1.213 150 D CA -0.159 53.829 54.000 -0.020 0.000 0.870 150 D CB 1.337 42.107 40.800 -0.049 0.000 1.076 150 D HN 0.550 nan 8.370 nan 0.000 0.483 151 T N 1.126 115.667 114.554 -0.021 0.000 3.072 151 T HA -0.020 4.322 4.350 -0.014 0.000 0.266 151 T C 1.758 176.400 174.700 -0.096 0.000 1.127 151 T CA 0.620 62.754 62.100 0.057 0.000 1.107 151 T CB -0.057 68.959 68.868 0.247 0.000 0.910 151 T HN 0.318 nan 8.240 nan 0.000 0.513 152 A N 1.634 124.176 122.820 -0.463 0.000 1.898 152 A HA 0.436 4.747 4.320 -0.014 0.000 0.216 152 A C 2.772 180.264 177.584 -0.154 0.000 1.181 152 A CA 1.432 53.175 52.037 -0.491 0.000 0.620 152 A CB -1.262 17.382 19.000 -0.594 0.000 0.819 152 A HN 0.686 nan 8.150 nan 0.000 0.442 153 A N -0.221 122.528 122.820 -0.119 0.000 1.897 153 A HA 0.046 4.357 4.320 -0.014 0.000 0.215 153 A C 2.144 179.703 177.584 -0.041 0.000 1.181 153 A CA 1.327 53.326 52.037 -0.063 0.000 0.620 153 A CB -0.578 18.388 19.000 -0.057 0.000 0.821 153 A HN 0.446 nan 8.150 nan 0.000 0.443 154 L N -0.720 120.481 121.223 -0.037 0.000 2.046 154 L HA -0.184 4.148 4.340 -0.014 0.000 0.208 154 L C 3.024 179.901 176.870 0.012 0.000 1.077 154 L CA 1.098 55.920 54.840 -0.029 0.000 0.747 154 L CB -0.494 41.559 42.059 -0.010 0.000 0.896 154 L HN 0.431 nan 8.230 nan 0.000 0.432 155 A N 0.132 122.977 122.820 0.041 0.000 2.014 155 A HA -0.039 4.273 4.320 -0.014 0.000 0.218 155 A C 2.383 179.996 177.584 0.048 0.000 1.163 155 A CA 1.368 53.445 52.037 0.066 0.000 0.652 155 A CB -1.003 18.070 19.000 0.121 0.000 0.808 155 A HN 0.431 nan 8.150 nan 0.000 0.449 156 G N 0.193 109.010 108.800 0.027 0.000 2.433 156 G HA2 -0.152 3.800 3.960 -0.014 0.000 0.216 156 G HA3 -0.152 3.800 3.960 -0.014 0.000 0.216 156 G C 1.487 176.407 174.900 0.033 0.000 1.186 156 G CA 1.227 46.340 45.100 0.022 0.000 0.779 156 G HN 0.492 nan 8.290 nan 0.000 0.543 157 L N 1.406 122.649 121.223 0.034 0.000 1.970 157 L HA 0.102 4.434 4.340 -0.014 0.000 0.212 157 L C 2.975 179.905 176.870 0.100 0.000 1.071 157 L CA 2.671 57.549 54.840 0.064 0.000 0.751 157 L CB -0.809 41.280 42.059 0.050 0.000 0.889 157 L HN 0.222 nan 8.230 nan 0.000 0.432 158 A N -1.576 121.306 122.820 0.102 0.000 2.016 158 A HA 0.078 4.389 4.320 -0.014 0.000 0.217 158 A C 1.994 179.626 177.584 0.080 0.000 1.162 158 A CA 1.647 53.761 52.037 0.128 0.000 0.662 158 A CB -0.361 18.720 19.000 0.134 0.000 0.812 158 A HN 0.528 nan 8.150 nan 0.000 0.450 159 L N -2.842 118.417 121.223 0.059 0.000 2.993 159 L HA 0.333 4.664 4.340 -0.014 0.000 0.264 159 L C 1.453 178.342 176.870 0.032 0.000 1.154 159 L CA 0.406 55.271 54.840 0.041 0.000 0.972 159 L CB 0.329 42.411 42.059 0.038 0.000 1.373 159 L HN 0.451 nan 8.230 nan 0.000 0.564 160 G N 0.675 109.496 108.800 0.035 0.000 2.153 160 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.252 160 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.252 160 G C 0.071 174.984 174.900 0.022 0.000 0.994 160 G CA 0.083 45.199 45.100 0.026 0.000 0.698 160 G HN 0.335 nan 8.290 nan 0.000 0.521 161 Q N -0.583 119.233 119.800 0.028 0.000 2.356 161 Q HA 0.582 4.913 4.340 -0.014 0.000 0.270 161 Q C 0.956 176.987 176.000 0.051 0.000 1.058 161 Q CA 0.104 55.924 55.803 0.028 0.000 0.802 161 Q CB 1.764 30.512 28.738 0.018 0.000 1.303 161 Q HN 0.508 nan 8.270 nan 0.000 0.444 162 T N -3.084 111.502 114.554 0.052 0.000 2.971 162 T HA 0.195 4.537 4.350 -0.014 0.000 0.252 162 T C 0.755 175.574 174.700 0.199 0.000 1.022 162 T CA 0.040 62.185 62.100 0.075 0.000 0.980 162 T CB 0.361 69.239 68.868 0.018 0.000 1.044 162 T HN 0.222 nan 8.240 nan 0.000 0.501 163 V N 3.481 123.467 119.914 0.120 0.000 2.498 163 V HA 0.271 4.383 4.120 -0.014 0.000 0.279 163 V C 1.551 177.601 176.094 -0.073 0.000 1.048 163 V CA -0.661 61.687 62.300 0.080 0.000 0.967 163 V CB 1.055 32.871 31.823 -0.012 0.000 0.988 163 V HN 0.301 nan 8.190 nan 0.000 0.473 164 L N 5.632 126.652 121.223 -0.338 0.000 1.956 164 L HA -0.193 4.138 4.340 -0.014 0.000 0.216 164 L C 2.659 179.152 176.870 -0.628 0.000 1.073 164 L CA 2.823 57.211 54.840 -0.754 0.000 0.762 164 L CB -0.720 40.857 42.059 -0.803 0.000 0.889 164 L HN 0.905 nan 8.230 nan 0.000 0.433 165 S N -1.036 114.137 115.700 -0.879 0.000 2.365 165 S HA -0.236 4.226 4.470 -0.014 0.000 0.225 165 S C 1.979 176.256 174.600 -0.539 0.000 1.039 165 S CA 1.277 58.695 58.200 -1.304 0.000 1.033 165 S CB -0.707 61.805 63.200 -1.148 0.000 0.887 165 S HN 0.473 nan 8.310 nan 0.000 0.447 166 K N 2.109 122.325 120.400 -0.307 0.000 2.057 166 K HA 0.103 4.414 4.320 -0.014 0.000 0.207 166 K C 2.601 179.139 176.600 -0.103 0.000 1.049 166 K CA 1.328 57.527 56.287 -0.147 0.000 0.931 166 K CB -1.083 31.366 32.500 -0.085 0.000 0.714 166 K HN 0.535 nan 8.250 nan 0.000 0.440 167 A N 1.296 124.053 122.820 -0.105 0.000 1.902 167 A HA -0.174 4.138 4.320 -0.014 0.000 0.217 167 A C 2.685 180.249 177.584 -0.033 0.000 1.181 167 A CA 1.618 53.633 52.037 -0.036 0.000 0.623 167 A CB -1.013 17.998 19.000 0.018 0.000 0.818 167 A HN 0.366 nan 8.150 nan 0.000 0.443 168 C N -0.917 118.342 119.300 -0.068 0.000 2.413 168 C HA -0.156 4.296 4.460 -0.014 0.000 0.277 168 C C 2.941 177.943 174.990 0.020 0.000 1.228 168 C CA 1.306 60.326 59.018 0.003 0.000 1.731 168 C CB -1.487 26.303 27.740 0.085 0.000 2.042 168 C HN 0.698 nan 8.230 nan 0.000 0.468 169 Q N -0.098 119.703 119.800 0.001 0.000 2.084 169 Q HA -0.176 4.155 4.340 -0.014 0.000 0.202 169 Q C 2.189 178.193 176.000 0.007 0.000 0.978 169 Q CA 2.043 57.856 55.803 0.018 0.000 0.844 169 Q CB -0.457 28.285 28.738 0.008 0.000 0.898 169 Q HN 0.640 nan 8.270 nan 0.000 0.426 170 T N 0.645 115.196 114.554 -0.005 0.000 2.833 170 T HA -0.129 4.212 4.350 -0.014 0.000 0.269 170 T C 1.697 176.400 174.700 0.006 0.000 1.054 170 T CA 1.191 63.292 62.100 0.000 0.000 1.135 170 T CB -0.164 68.704 68.868 -0.001 0.000 0.869 170 T HN 0.384 nan 8.240 nan 0.000 0.466 171 A N 0.051 122.876 122.820 0.008 0.000 2.208 171 A HA 0.506 4.817 4.320 -0.014 0.000 0.209 171 A C 1.976 179.563 177.584 0.005 0.000 1.161 171 A CA 1.000 53.043 52.037 0.009 0.000 0.782 171 A CB -0.522 18.487 19.000 0.015 0.000 0.816 171 A HN 0.693 nan 8.150 nan 0.000 0.477 172 G N -1.974 106.831 108.800 0.009 0.000 2.179 172 G HA2 -0.221 3.730 3.960 -0.014 0.000 0.220 172 G HA3 -0.221 3.730 3.960 -0.014 0.000 0.220 172 G C 0.195 175.105 174.900 0.016 0.000 0.990 172 G CA 0.205 45.310 45.100 0.008 0.000 0.646 172 G HN 0.381 nan 8.290 nan 0.000 0.517 173 M N 0.750 120.367 119.600 0.028 0.000 2.227 173 M HA 0.478 4.950 4.480 -0.014 0.000 0.316 173 M C 0.404 176.747 176.300 0.071 0.000 1.144 173 M CA -0.454 54.871 55.300 0.041 0.000 1.121 173 M CB 0.486 33.115 32.600 0.048 0.000 1.440 173 M HN 0.180 nan 8.290 nan 0.000 0.473 174 D N 0.297 120.740 120.400 0.072 0.000 2.304 174 D HA 0.323 4.954 4.640 -0.014 0.000 0.247 174 D C -1.821 174.592 176.300 0.188 0.000 1.089 174 D CA 0.120 54.181 54.000 0.101 0.000 0.910 174 D CB 0.604 41.442 40.800 0.063 0.000 1.199 174 D HN 0.382 nan 8.370 nan 0.000 0.426 175 F N 2.660 122.647 119.950 0.061 0.000 2.612 175 F HA 0.201 4.719 4.527 -0.015 0.000 0.332 175 F C -1.077 174.782 175.800 0.099 0.000 1.167 175 F CA -0.960 57.108 58.000 0.114 0.000 0.970 175 F CB 1.384 40.413 39.000 0.048 0.000 1.234 175 F HN 0.167 nan 8.300 nan 0.000 0.453 176 D N 3.094 123.415 120.400 -0.131 0.000 2.380 176 D HA 0.120 4.751 4.640 -0.014 0.000 0.230 176 D C 1.107 177.213 176.300 -0.322 0.000 1.154 176 D CA 0.184 54.047 54.000 -0.228 0.000 0.859 176 D CB 1.520 42.095 40.800 -0.374 0.000 1.045 176 D HN 0.547 nan 8.370 nan 0.000 0.495 177 S N 1.665 117.330 115.700 -0.059 0.000 2.469 177 S HA -0.156 4.306 4.470 -0.014 0.000 0.238 177 S C 1.568 176.084 174.600 -0.140 0.000 0.998 177 S CA 0.934 59.125 58.200 -0.017 0.000 0.957 177 S CB -0.217 63.022 63.200 0.066 0.000 0.764 177 S HN 0.443 nan 8.310 nan 0.000 0.514 178 T N 1.954 116.386 114.554 -0.204 0.000 3.023 178 T HA 0.046 4.387 4.350 -0.014 0.000 0.266 178 T C 1.589 176.108 174.700 -0.301 0.000 1.093 178 T CA 1.062 63.039 62.100 -0.204 0.000 1.129 178 T CB -0.163 68.601 68.868 -0.173 0.000 0.899 178 T HN 0.621 nan 8.240 nan 0.000 0.491 179 Q N 0.097 119.574 119.800 -0.537 0.000 2.280 179 Q HA 0.446 4.778 4.340 -0.014 0.000 0.228 179 Q C 0.877 176.519 176.000 -0.596 0.000 0.857 179 Q CA -0.351 55.036 55.803 -0.694 0.000 0.939 179 Q CB 0.493 28.495 28.738 -1.227 0.000 1.114 179 Q HN 0.413 nan 8.270 nan 0.000 0.514 180 A N 1.194 123.709 122.820 -0.509 0.000 2.520 180 A HA 0.013 4.325 4.320 -0.014 0.000 0.235 180 A C -0.193 177.203 177.584 -0.314 0.000 1.065 180 A CA 0.256 52.072 52.037 -0.369 0.000 0.764 180 A CB -0.163 18.598 19.000 -0.398 0.000 1.002 180 A HN 0.559 nan 8.150 nan 0.000 0.502 181 H N -1.068 118.061 119.070 0.097 0.000 2.969 181 H HA -0.125 4.423 4.556 -0.014 0.000 0.269 181 H C 0.115 175.470 175.328 0.045 0.000 1.230 181 H CA 0.957 57.043 56.048 0.064 0.000 1.123 181 H CB -1.836 27.879 29.762 -0.079 0.000 1.289 181 H HN 0.746 nan 8.280 nan 0.000 0.364 182 S N -0.691 115.070 115.700 0.103 0.000 2.473 182 S HA 0.684 5.146 4.470 -0.014 0.000 0.307 182 S C 1.315 175.952 174.600 0.062 0.000 1.094 182 S CA 0.148 58.397 58.200 0.082 0.000 1.070 182 S CB 1.618 64.832 63.200 0.024 0.000 1.019 182 S HN 0.424 nan 8.310 nan 0.000 0.480 183 A N 5.342 128.209 122.820 0.079 0.000 1.927 183 A HA -0.094 4.218 4.320 -0.014 0.000 0.220 183 A C 2.014 179.567 177.584 -0.051 0.000 1.185 183 A CA 1.669 53.749 52.037 0.070 0.000 0.639 183 A CB -0.992 18.115 19.000 0.179 0.000 0.820 183 A HN 0.867 nan 8.150 nan 0.000 0.451 184 L N -2.258 118.793 121.223 -0.287 0.000 1.970 184 L HA -0.209 4.123 4.340 -0.014 0.000 0.212 184 L C 2.580 179.366 176.870 -0.141 0.000 1.071 184 L CA 2.426 57.059 54.840 -0.345 0.000 0.751 184 L CB -0.507 41.197 42.059 -0.591 0.000 0.889 184 L HN 0.618 nan 8.230 nan 0.000 0.432 185 Y N 0.895 121.071 120.300 -0.206 0.000 2.145 185 Y HA -0.302 4.239 4.550 -0.014 0.000 0.286 185 Y C 2.336 178.136 175.900 -0.165 0.000 1.145 185 Y CA 2.013 59.994 58.100 -0.198 0.000 1.148 185 Y CB -0.275 38.039 38.460 -0.242 0.000 0.981 185 Y HN 0.292 nan 8.280 nan 0.000 0.507 186 D N -0.911 119.433 120.400 -0.094 0.000 2.144 186 D HA -0.151 4.481 4.640 -0.014 0.000 0.199 186 D C 2.126 178.373 176.300 -0.089 0.000 0.984 186 D CA 1.932 55.882 54.000 -0.083 0.000 0.834 186 D CB -0.432 40.407 40.800 0.065 0.000 0.955 186 D HN 0.378 nan 8.370 nan 0.000 0.465 187 T N 0.660 115.174 114.554 -0.065 0.000 2.746 187 T HA -0.147 4.194 4.350 -0.014 0.000 0.267 187 T C 1.720 176.376 174.700 -0.074 0.000 1.039 187 T CA 0.999 63.076 62.100 -0.037 0.000 1.142 187 T CB -0.035 68.827 68.868 -0.010 0.000 0.866 187 T HN 0.163 nan 8.240 nan 0.000 0.444 188 E N 1.259 121.374 120.200 -0.142 0.000 2.077 188 E HA -0.161 4.180 4.350 -0.014 0.000 0.193 188 E C 2.403 178.900 176.600 -0.172 0.000 0.989 188 E CA 0.914 57.224 56.400 -0.150 0.000 0.800 188 E CB -0.013 29.577 29.700 -0.183 0.000 0.746 188 E HN 0.242 nan 8.360 nan 0.000 0.452 189 R N -0.076 120.247 120.500 -0.295 0.000 2.081 189 R HA -0.062 4.269 4.340 -0.014 0.000 0.235 189 R C 2.418 178.691 176.300 -0.046 0.000 1.131 189 R CA 1.539 57.513 56.100 -0.210 0.000 0.960 189 R CB -1.184 28.945 30.300 -0.285 0.000 0.856 189 R HN 0.227 nan 8.270 nan 0.000 0.436 190 T N 1.383 115.922 114.554 -0.024 0.000 2.746 190 T HA -0.097 4.245 4.350 -0.014 0.000 0.267 190 T C 1.952 176.706 174.700 0.090 0.000 1.039 190 T CA 1.536 63.666 62.100 0.051 0.000 1.142 190 T CB -0.219 68.685 68.868 0.059 0.000 0.866 190 T HN 0.370 nan 8.240 nan 0.000 0.444 191 A N 0.986 123.839 122.820 0.054 0.000 1.877 191 A HA -0.040 4.272 4.320 -0.014 0.000 0.216 191 A C 2.586 180.250 177.584 0.134 0.000 1.186 191 A CA 1.350 53.445 52.037 0.097 0.000 0.620 191 A CB -1.006 18.022 19.000 0.048 0.000 0.822 191 A HN 0.351 nan 8.150 nan 0.000 0.443 192 V N -0.227 119.726 119.914 0.064 0.000 2.407 192 V HA -0.214 3.897 4.120 -0.014 0.000 0.248 192 V C 2.490 178.624 176.094 0.068 0.000 1.055 192 V CA 1.857 64.187 62.300 0.050 0.000 1.049 192 V CB -0.782 31.042 31.823 0.003 0.000 0.662 192 V HN 0.592 nan 8.190 nan 0.000 0.455 193 L N -0.259 121.014 121.223 0.084 0.000 2.017 193 L HA -0.160 4.171 4.340 -0.014 0.000 0.208 193 L C 2.170 179.119 176.870 0.131 0.000 1.073 193 L CA 2.104 57.001 54.840 0.094 0.000 0.745 193 L CB -0.816 41.304 42.059 0.101 0.000 0.894 193 L HN 0.341 nan 8.230 nan 0.000 0.432 194 F N -0.428 119.542 119.950 0.033 0.000 2.102 194 F HA -0.237 4.282 4.527 -0.013 0.000 0.298 194 F C 2.453 178.277 175.800 0.041 0.000 1.105 194 F CA 1.814 59.831 58.000 0.028 0.000 1.239 194 F CB -0.809 38.206 39.000 0.025 0.000 0.991 194 F HN 0.191 nan 8.300 nan 0.000 0.474 195 C N 0.415 119.749 119.300 0.057 0.000 2.432 195 C HA -0.172 4.280 4.460 -0.014 0.000 0.277 195 C C 2.707 177.662 174.990 -0.058 0.000 1.249 195 C CA 1.428 60.432 59.018 -0.023 0.000 1.725 195 C CB -1.139 26.654 27.740 0.089 0.000 2.028 195 C HN 0.610 nan 8.230 nan 0.000 0.477 196 E N 1.316 121.501 120.200 -0.025 0.000 2.085 196 E HA -0.166 4.175 4.350 -0.014 0.000 0.194 196 E C 1.753 178.335 176.600 -0.030 0.000 0.994 196 E CA 1.541 57.923 56.400 -0.030 0.000 0.801 196 E CB -0.491 29.201 29.700 -0.013 0.000 0.743 196 E HN 0.640 nan 8.360 nan 0.000 0.453 197 I N -0.508 120.027 120.570 -0.058 0.000 2.202 197 I HA -0.218 3.944 4.170 -0.014 0.000 0.242 197 I C 2.227 178.311 176.117 -0.056 0.000 1.091 197 I CA 0.790 62.064 61.300 -0.044 0.000 1.368 197 I CB -0.199 37.760 38.000 -0.069 0.000 1.058 197 I HN 0.042 nan 8.210 nan 0.000 0.410 198 V N 1.250 121.028 119.914 -0.227 0.000 2.295 198 V HA -0.262 3.849 4.120 -0.014 0.000 0.246 198 V C 2.148 178.270 176.094 0.047 0.000 1.049 198 V CA 1.898 64.084 62.300 -0.190 0.000 1.024 198 V CB -0.873 30.732 31.823 -0.363 0.000 0.648 198 V HN 0.439 nan 8.190 nan 0.000 0.447 199 N N 0.205 118.956 118.700 0.085 0.000 2.120 199 N HA -0.183 4.549 4.740 -0.014 0.000 0.188 199 N C 1.955 177.607 175.510 0.237 0.000 1.024 199 N CA 1.510 54.714 53.050 0.257 0.000 0.852 199 N CB -0.483 38.075 38.487 0.119 0.000 1.003 199 N HN 0.453 nan 8.380 nan 0.000 0.424 200 R N -0.223 120.351 120.500 0.123 0.000 2.081 200 R HA -0.129 4.203 4.340 -0.014 0.000 0.235 200 R C 2.179 178.584 176.300 0.174 0.000 1.131 200 R CA 0.970 57.134 56.100 0.107 0.000 0.960 200 R CB -0.338 30.002 30.300 0.068 0.000 0.856 200 R HN 0.373 nan 8.270 nan 0.000 0.436 201 W N 2.132 123.457 121.300 0.041 0.000 2.335 201 W HA -0.259 4.393 4.660 -0.014 0.000 0.311 201 W C 1.902 178.499 176.519 0.130 0.000 1.213 201 W CA 1.955 59.336 57.345 0.059 0.000 1.274 201 W CB -0.195 29.273 29.460 0.014 0.000 1.148 201 W HN 0.145 nan 8.180 nan 0.000 0.498 202 K N 0.705 121.345 120.400 0.400 0.000 2.026 202 K HA -0.259 4.053 4.320 -0.014 0.000 0.208 202 K C 2.353 179.124 176.600 0.286 0.000 1.048 202 K CA 1.855 58.361 56.287 0.364 0.000 0.929 202 K CB -0.579 32.139 32.500 0.363 0.000 0.713 202 K HN -0.040 nan 8.250 nan 0.000 0.439 203 R N 0.707 121.425 120.500 0.363 0.000 2.103 203 R HA -0.101 4.231 4.340 -0.014 0.000 0.242 203 R C 1.827 178.193 176.300 0.111 0.000 1.142 203 R CA 1.624 57.897 56.100 0.287 0.000 0.960 203 R CB -0.248 30.149 30.300 0.161 0.000 0.858 203 R HN 0.284 nan 8.270 nan 0.000 0.439 204 L N 0.098 121.334 121.223 0.022 0.000 2.627 204 L HA 0.180 4.512 4.340 -0.014 0.000 0.233 204 L C 0.891 177.701 176.870 -0.099 0.000 1.144 204 L CA 0.566 55.365 54.840 -0.068 0.000 0.892 204 L CB 0.007 41.976 42.059 -0.150 0.000 1.039 204 L HN 0.694 nan 8.230 nan 0.000 0.442 205 G N 0.099 108.874 108.800 -0.041 0.000 2.160 205 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.244 205 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.244 205 G C 0.816 175.669 174.900 -0.077 0.000 1.022 205 G CA 0.168 45.244 45.100 -0.040 0.000 0.741 205 G HN 0.493 nan 8.290 nan 0.000 0.508 206 G N -1.354 107.359 108.800 -0.144 0.000 2.603 206 G HA2 0.278 4.230 3.960 -0.014 0.000 0.214 206 G HA3 0.278 4.230 3.960 -0.014 0.000 0.214 206 G C 0.608 175.720 174.900 0.354 0.000 1.140 206 G CA 0.726 45.731 45.100 -0.159 0.000 0.800 206 G HN 0.633 nan 8.290 nan 0.000 0.533 207 W N 0.939 122.328 121.300 0.148 0.000 3.022 207 W HA 0.480 5.132 4.660 -0.013 0.000 0.335 207 W C -2.773 173.764 176.519 0.031 0.000 1.133 207 W CA -2.044 55.384 57.345 0.138 0.000 1.219 207 W CB 2.170 31.743 29.460 0.188 0.000 1.409 207 W HN -0.107 nan 8.180 nan 0.000 0.507 208 P HA 0.125 nan 4.420 nan 0.000 0.274 208 P C 0.127 177.072 177.300 -0.591 0.000 1.256 208 P CA -0.433 61.959 63.100 -1.181 0.000 0.795 208 P CB 0.790 31.963 31.700 -0.878 0.000 1.038 209 L N 0.000 120.835 121.223 -0.647 0.000 2.949 209 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 209 L CA 0.000 54.682 54.840 -0.263 0.000 0.813 209 L CB 0.000 41.939 42.059 -0.200 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502