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 2vdk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG P 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 V N 4.250 124.044 119.914 -0.199 0.000 2.585 2 V HA 0.181 4.301 4.120 -0.000 0.000 0.296 2 V C 0.104 176.036 176.094 -0.271 0.000 1.035 2 V CA 0.747 62.872 62.300 -0.292 0.000 1.084 2 V CB 1.174 32.490 31.823 -0.845 0.000 0.953 2 V HN 0.666 nan 8.190 nan 0.000 0.483 3 Q N 4.154 123.968 119.800 0.023 0.000 2.313 3 Q HA 0.436 4.776 4.340 -0.000 0.000 0.260 3 Q C -2.083 174.004 176.000 0.145 0.000 0.972 3 Q CA -0.807 55.010 55.803 0.024 0.000 0.886 3 Q CB 1.784 30.524 28.738 0.003 0.000 1.373 3 Q HN 0.611 nan 8.270 nan 0.000 0.416 4 L N 3.552 124.839 121.223 0.106 0.000 2.257 4 L HA 0.373 4.713 4.340 -0.000 0.000 0.290 4 L C -0.321 176.573 176.870 0.040 0.000 1.044 4 L CA 0.198 55.092 54.840 0.090 0.000 0.810 4 L CB 1.432 43.530 42.059 0.065 0.000 1.193 4 L HN 0.519 nan 8.230 nan 0.000 0.425 5 Q N 3.889 123.692 119.800 0.006 0.000 2.430 5 Q HA 0.352 4.692 4.340 -0.000 0.000 0.245 5 Q C -0.751 175.253 176.000 0.007 0.000 1.021 5 Q CA -0.324 55.482 55.803 0.005 0.000 0.867 5 Q CB 1.331 30.061 28.738 -0.014 0.000 1.210 5 Q HN 0.544 nan 8.270 nan 0.000 0.487 6 Q N 0.880 120.701 119.800 0.036 0.000 2.260 6 Q HA 0.304 4.644 4.340 -0.000 0.000 0.242 6 Q C 0.099 176.135 176.000 0.061 0.000 0.932 6 Q CA -0.467 55.377 55.803 0.067 0.000 0.891 6 Q CB 1.332 30.130 28.738 0.100 0.000 1.222 6 Q HN 0.641 nan 8.270 nan 0.000 0.453 7 S N 0.121 115.868 115.700 0.078 0.000 2.600 7 S HA 0.397 4.867 4.470 -0.000 0.000 0.265 7 S C 0.535 175.163 174.600 0.048 0.000 1.325 7 S CA -0.539 57.695 58.200 0.056 0.000 1.002 7 S CB 0.709 63.947 63.200 0.063 0.000 0.921 7 S HN 0.701 nan 8.310 nan 0.000 0.554 8 G N -0.159 108.661 108.800 0.032 0.000 2.651 8 G HA2 0.503 4.463 3.960 -0.000 0.000 0.260 8 G HA3 0.503 4.463 3.960 -0.000 0.000 0.260 8 G C 0.240 175.154 174.900 0.022 0.000 1.216 8 G CA -0.528 44.586 45.100 0.022 0.000 0.913 8 G HN 1.256 nan 8.290 nan 0.000 0.535 9 A N -0.231 122.597 122.820 0.014 0.000 2.520 9 A HA 0.443 4.763 4.320 -0.000 0.000 0.235 9 A C 0.323 177.916 177.584 0.015 0.000 1.065 9 A CA 0.217 52.263 52.037 0.016 0.000 0.764 9 A CB 0.196 19.197 19.000 0.002 0.000 1.002 9 A HN 0.532 nan 8.150 nan 0.000 0.502 10 E N 0.608 120.823 120.200 0.025 0.000 2.199 10 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 10 E C -1.580 175.043 176.600 0.038 0.000 0.899 10 E CA -0.750 55.664 56.400 0.024 0.000 0.772 10 E CB 2.051 31.761 29.700 0.016 0.000 1.155 10 E HN 0.432 nan 8.360 nan 0.000 0.408 11 L N 4.131 125.378 121.223 0.040 0.000 2.345 11 L HA 0.367 4.707 4.340 -0.000 0.000 0.274 11 L C -0.937 175.983 176.870 0.082 0.000 0.999 11 L CA -0.861 54.022 54.840 0.072 0.000 0.849 11 L CB 1.088 43.183 42.059 0.061 0.000 1.220 11 L HN 0.330 nan 8.230 nan 0.000 0.422 12 V N 1.718 121.686 119.914 0.089 0.000 3.102 12 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 12 V C -0.406 175.731 176.094 0.072 0.000 1.135 12 V CA -1.065 61.273 62.300 0.063 0.000 1.022 12 V CB 1.931 33.773 31.823 0.032 0.000 1.056 12 V HN 0.627 nan 8.190 nan 0.000 0.436 13 K N 2.079 122.507 120.400 0.046 0.000 2.110 13 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 13 K C -2.707 173.906 176.600 0.022 0.000 0.975 13 K CA -1.806 54.502 56.287 0.035 0.000 0.895 13 K CB 1.593 34.106 32.500 0.022 0.000 1.060 13 K HN 0.558 nan 8.250 nan 0.000 0.448 14 P HA -0.073 nan 4.420 nan 0.000 0.266 14 P C 0.643 177.944 177.300 0.002 0.000 1.195 14 P CA 0.682 63.788 63.100 0.011 0.000 0.768 14 P CB 0.604 32.306 31.700 0.004 0.000 0.838 15 G N 1.133 109.933 108.800 0.000 0.000 2.253 15 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 15 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 15 G C 0.473 175.367 174.900 -0.010 0.000 0.998 15 G CA 0.268 45.364 45.100 -0.006 0.000 0.621 15 G HN 0.882 nan 8.290 nan 0.000 0.524 16 A N -0.210 122.606 122.820 -0.008 0.000 2.250 16 A HA 0.872 5.192 4.320 -0.000 0.000 0.283 16 A C 0.718 178.288 177.584 -0.023 0.000 1.206 16 A CA 0.971 53.000 52.037 -0.014 0.000 0.840 16 A CB 0.634 19.629 19.000 -0.008 0.000 1.220 16 A HN 1.147 nan 8.150 nan 0.000 0.505 17 S N -2.339 113.341 115.700 -0.033 0.000 2.638 17 S HA 0.695 5.165 4.470 -0.000 0.000 0.302 17 S C -0.971 173.594 174.600 -0.058 0.000 1.096 17 S CA -0.505 57.664 58.200 -0.051 0.000 0.953 17 S CB 1.679 64.843 63.200 -0.060 0.000 1.107 17 S HN 1.149 nan 8.310 nan 0.000 0.503 18 V N 1.038 120.899 119.914 -0.088 0.000 3.049 18 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 18 V C -1.692 174.319 176.094 -0.138 0.000 1.148 18 V CA -0.687 61.555 62.300 -0.097 0.000 0.990 18 V CB 2.206 33.971 31.823 -0.097 0.000 1.039 18 V HN 0.841 nan 8.190 nan 0.000 0.430 19 K N 5.458 125.788 120.400 -0.116 0.000 2.579 19 K HA 0.626 4.946 4.320 -0.000 0.000 0.250 19 K C -1.497 175.059 176.600 -0.074 0.000 0.952 19 K CA -0.572 55.643 56.287 -0.119 0.000 0.857 19 K CB 1.272 33.716 32.500 -0.093 0.000 1.123 19 K HN 0.673 nan 8.250 nan 0.000 0.433 20 L N 2.526 123.654 121.223 -0.158 0.000 2.357 20 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 20 L C 0.292 177.199 176.870 0.061 0.000 1.080 20 L CA -0.744 54.041 54.840 -0.093 0.000 0.803 20 L CB 1.609 43.524 42.059 -0.239 0.000 1.174 20 L HN 0.667 nan 8.230 nan 0.000 0.443 21 S N 0.474 116.268 115.700 0.158 0.000 2.600 21 S HA 0.635 5.105 4.470 -0.000 0.000 0.300 21 S C -0.866 173.818 174.600 0.140 0.000 1.087 21 S CA -0.796 57.463 58.200 0.097 0.000 0.965 21 S CB 2.014 65.235 63.200 0.034 0.000 1.089 21 S HN 0.760 nan 8.310 nan 0.000 0.496 22 c N 2.929 121.525 118.600 -0.006 0.000 2.660 22 c HA 0.663 5.233 4.570 -0.000 0.000 0.336 22 c C -0.377 173.625 174.090 -0.148 0.000 1.058 22 c CA -0.067 56.236 56.329 -0.043 0.000 1.368 22 c CB -0.410 42.020 42.510 -0.133 0.000 1.884 22 c HN 0.955 nan 8.230 nan 0.000 0.454 23 T N 4.941 119.419 114.554 -0.127 0.000 2.767 23 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 23 T C 0.475 175.060 174.700 -0.192 0.000 0.963 23 T CA 0.022 62.023 62.100 -0.166 0.000 1.019 23 T CB 1.301 70.092 68.868 -0.128 0.000 0.923 23 T HN 1.060 nan 8.240 nan 0.000 0.468 24 A N 3.046 125.663 122.820 -0.338 0.000 2.440 24 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 24 A C 0.537 177.816 177.584 -0.508 0.000 1.089 24 A CA -0.357 51.276 52.037 -0.674 0.000 0.779 24 A CB 0.269 18.440 19.000 -1.382 0.000 1.022 24 A HN 0.677 nan 8.150 nan 0.000 0.492 25 S N 1.295 116.786 115.700 -0.348 0.000 2.561 25 S HA 0.573 5.043 4.470 -0.000 0.000 0.303 25 S C 0.677 175.262 174.600 -0.024 0.000 1.110 25 S CA 0.550 58.656 58.200 -0.158 0.000 1.034 25 S CB 0.738 63.902 63.200 -0.060 0.000 1.010 25 S HN 2.525 nan 8.310 nan 0.000 0.482 26 G N 3.139 111.919 108.800 -0.032 0.000 2.148 26 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 26 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 26 G C -0.150 174.867 174.900 0.195 0.000 0.981 26 G CA 0.860 46.000 45.100 0.067 0.000 0.670 26 G HN 1.736 nan 8.290 nan 0.000 0.528 27 F N -2.230 117.683 119.950 -0.063 0.000 2.807 27 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 27 F C -1.067 174.700 175.800 -0.055 0.000 1.162 27 F CA -2.055 55.912 58.000 -0.055 0.000 0.910 27 F CB 0.311 39.274 39.000 -0.062 0.000 1.314 27 F HN -0.085 nan 8.300 nan 0.000 0.454 28 N N 1.799 120.492 118.700 -0.012 0.000 2.455 28 N HA 0.288 5.028 4.740 -0.000 0.000 0.280 28 N C 0.699 176.182 175.510 -0.046 0.000 1.055 28 N CA -0.396 52.583 53.050 -0.118 0.000 0.961 28 N CB 2.042 40.511 38.487 -0.030 0.000 1.121 28 N HN 0.858 nan 8.380 nan 0.000 0.476 29 I N 2.905 123.368 120.570 -0.178 0.000 2.454 29 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 29 I C 2.025 178.146 176.117 0.007 0.000 1.156 29 I CA 1.466 62.727 61.300 -0.066 0.000 1.433 29 I CB 0.041 37.961 38.000 -0.134 0.000 1.082 29 I HN 0.564 nan 8.210 nan 0.000 0.432 30 K N -0.917 119.469 120.400 -0.024 0.000 2.504 30 K HA -0.072 4.248 4.320 -0.000 0.000 0.195 30 K C 1.200 177.767 176.600 -0.056 0.000 1.036 30 K CA 0.985 57.245 56.287 -0.044 0.000 0.984 30 K CB -0.310 32.160 32.500 -0.049 0.000 0.788 30 K HN 0.192 nan 8.250 nan 0.000 0.488 31 D N 1.762 122.162 120.400 -0.000 0.000 2.178 31 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 31 D C 0.962 177.171 176.300 -0.152 0.000 0.980 31 D CA 1.670 55.653 54.000 -0.028 0.000 0.842 31 D CB 0.127 40.968 40.800 0.069 0.000 0.948 31 D HN 0.578 nan 8.370 nan 0.000 0.472 32 T N -3.816 110.641 114.554 -0.161 0.000 2.787 32 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 32 T C -0.400 174.149 174.700 -0.251 0.000 1.221 32 T CA -0.952 60.968 62.100 -0.301 0.000 1.006 32 T CB 0.632 69.375 68.868 -0.208 0.000 1.328 32 T HN -0.059 nan 8.240 nan 0.000 0.509 33 Y N 0.085 120.246 120.300 -0.231 0.000 2.702 33 Y HA 0.396 4.946 4.550 -0.000 0.000 0.336 33 Y C 0.497 176.265 175.900 -0.220 0.000 1.235 33 Y CA -0.271 57.685 58.100 -0.240 0.000 1.492 33 Y CB 0.503 38.798 38.460 -0.275 0.000 1.308 33 Y HN 0.390 nan 8.280 nan 0.000 0.589 34 V N 4.276 124.135 119.914 -0.091 0.000 2.444 34 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 34 V C -0.214 175.704 176.094 -0.293 0.000 1.022 34 V CA -0.944 61.261 62.300 -0.159 0.000 0.850 34 V CB 0.972 32.713 31.823 -0.137 0.000 0.992 34 V HN 0.738 nan 8.190 nan 0.000 0.426 35 H N 2.224 121.170 119.070 -0.205 0.000 2.525 35 H HA 0.436 4.992 4.556 -0.000 0.000 0.340 35 H C -1.425 173.675 175.328 -0.379 0.000 1.168 35 H CA -0.511 55.443 56.048 -0.155 0.000 1.247 35 H CB 2.095 31.868 29.762 0.018 0.000 1.568 35 H HN 0.590 nan 8.280 nan 0.000 0.536 36 W N 0.897 122.147 121.300 -0.084 0.000 2.656 36 W HA 0.453 5.113 4.660 -0.000 0.000 0.327 36 W C -0.928 175.523 176.519 -0.113 0.000 1.041 36 W CA -0.462 56.829 57.345 -0.090 0.000 1.229 36 W CB 1.698 31.087 29.460 -0.118 0.000 1.397 36 W HN 0.147 nan 8.180 nan 0.000 0.479 37 V N 3.281 123.371 119.914 0.293 0.000 2.735 37 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 37 V C -0.507 175.789 176.094 0.337 0.000 1.061 37 V CA -1.500 60.963 62.300 0.271 0.000 0.913 37 V CB 1.939 33.943 31.823 0.303 0.000 1.005 37 V HN 0.403 nan 8.190 nan 0.000 0.428 38 K N 3.134 123.637 120.400 0.172 0.000 2.221 38 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 38 K C -0.934 175.715 176.600 0.081 0.000 0.944 38 K CA -0.547 55.718 56.287 -0.038 0.000 0.823 38 K CB 1.779 34.229 32.500 -0.085 0.000 1.113 38 K HN 0.783 nan 8.250 nan 0.000 0.431 39 Q N 3.815 123.636 119.800 0.035 0.000 2.323 39 Q HA 0.384 4.724 4.340 -0.000 0.000 0.271 39 Q C -1.436 174.588 176.000 0.039 0.000 1.048 39 Q CA -0.813 55.056 55.803 0.110 0.000 0.792 39 Q CB 1.674 30.563 28.738 0.251 0.000 1.280 39 Q HN 0.598 nan 8.270 nan 0.000 0.441 40 R N 3.381 123.914 120.500 0.056 0.000 2.744 40 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 40 R C -2.017 174.318 176.300 0.058 0.000 0.977 40 R CA -1.955 54.176 56.100 0.052 0.000 0.906 40 R CB 1.559 31.892 30.300 0.055 0.000 1.197 40 R HN 0.451 nan 8.270 nan 0.000 0.463 41 P HA -0.207 nan 4.420 nan 0.000 0.215 41 P C 0.263 177.591 177.300 0.046 0.000 1.157 41 P CA 1.548 64.679 63.100 0.052 0.000 0.874 41 P CB 0.403 32.137 31.700 0.056 0.000 0.790 42 E N -1.170 119.058 120.200 0.048 0.000 2.075 42 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 42 E C 2.114 178.741 176.600 0.045 0.000 0.969 42 E CA 0.615 57.040 56.400 0.043 0.000 0.815 42 E CB -0.356 29.368 29.700 0.040 0.000 0.776 42 E HN 0.174 nan 8.360 nan 0.000 0.457 43 Q N 0.002 119.834 119.800 0.054 0.000 2.311 43 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 43 Q C 0.821 176.863 176.000 0.070 0.000 0.954 43 Q CA 0.823 56.663 55.803 0.063 0.000 0.885 43 Q CB 0.430 29.213 28.738 0.074 0.000 0.963 43 Q HN 0.318 nan 8.270 nan 0.000 0.471 44 G N -0.221 108.619 108.800 0.067 0.000 2.527 44 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.227 44 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.227 44 G C -0.990 173.965 174.900 0.092 0.000 1.291 44 G CA -0.572 44.568 45.100 0.066 0.000 0.904 44 G HN 0.144 nan 8.290 nan 0.000 0.577 45 L N 1.211 122.494 121.223 0.099 0.000 2.276 45 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 45 L C 0.395 177.378 176.870 0.190 0.000 1.061 45 L CA -0.254 54.672 54.840 0.144 0.000 0.807 45 L CB 1.214 43.353 42.059 0.134 0.000 1.177 45 L HN 0.563 nan 8.230 nan 0.000 0.429 46 E N 2.359 122.697 120.200 0.228 0.000 2.210 46 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 46 E C -1.504 175.278 176.600 0.303 0.000 0.883 46 E CA -0.765 55.814 56.400 0.300 0.000 0.761 46 E CB 2.152 32.084 29.700 0.386 0.000 1.156 46 E HN 0.417 nan 8.360 nan 0.000 0.412 47 W N 4.851 126.244 121.300 0.154 0.000 2.345 47 W HA 0.257 4.917 4.660 0.000 0.000 0.308 47 W C -0.102 176.459 176.519 0.071 0.000 1.273 47 W CA -0.099 57.309 57.345 0.105 0.000 1.243 47 W CB 0.374 29.893 29.460 0.098 0.000 1.260 47 W HN 0.646 nan 8.180 nan 0.000 0.509 48 I N 4.630 124.837 120.570 -0.605 0.000 2.385 48 I HA 0.310 4.480 4.170 -0.000 0.000 0.244 48 I C 1.507 177.066 176.117 -0.931 0.000 1.089 48 I CA 1.153 61.987 61.300 -0.776 0.000 1.410 48 I CB -0.469 37.135 38.000 -0.660 0.000 1.117 48 I HN 0.587 nan 8.210 nan 0.000 0.429 49 G N 0.352 108.300 108.800 -1.421 0.000 2.321 49 G HA2 0.461 4.421 3.960 -0.000 0.000 0.296 49 G HA3 0.461 4.421 3.960 -0.000 0.000 0.296 49 G C -1.592 172.899 174.900 -0.681 0.000 1.287 49 G CA -0.791 43.475 45.100 -1.390 0.000 0.846 49 G HN 0.260 nan 8.290 nan 0.000 0.508 50 R N -1.325 118.942 120.500 -0.388 0.000 2.799 50 R HA 0.853 5.193 4.340 -0.000 0.000 0.270 50 R C -1.747 174.426 176.300 -0.211 0.000 1.010 50 R CA -0.984 54.959 56.100 -0.261 0.000 0.916 50 R CB 2.033 32.109 30.300 -0.373 0.000 1.228 50 R HN 0.893 nan 8.270 nan 0.000 0.469 51 I N 0.885 121.389 120.570 -0.109 0.000 2.730 51 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 51 I C -1.472 174.707 176.117 0.103 0.000 1.089 51 I CA -0.825 60.479 61.300 0.007 0.000 1.041 51 I CB 2.448 40.470 38.000 0.036 0.000 1.235 51 I HN 0.771 nan 8.210 nan 0.000 0.423 52 D N 8.217 128.708 120.400 0.152 0.000 2.467 52 D HA 0.364 5.004 4.640 -0.000 0.000 0.220 52 D C -2.007 174.282 176.300 -0.019 0.000 1.103 52 D CA -2.422 51.620 54.000 0.071 0.000 0.886 52 D CB 1.598 42.454 40.800 0.094 0.000 1.025 52 D HN 0.210 nan 8.370 nan 0.000 0.514 53 P HA -0.056 nan 4.420 nan 0.000 0.225 53 P C 1.010 178.270 177.300 -0.066 0.000 1.148 53 P CA 0.712 63.789 63.100 -0.039 0.000 0.779 53 P CB 0.268 31.949 31.700 -0.030 0.000 0.780 54 A N 0.841 123.609 122.820 -0.087 0.000 1.933 54 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 54 A C 1.713 179.227 177.584 -0.117 0.000 1.175 54 A CA 2.254 54.237 52.037 -0.090 0.000 0.628 54 A CB -1.114 17.831 19.000 -0.092 0.000 0.814 54 A HN 0.390 nan 8.150 nan 0.000 0.444 55 N N -4.516 114.077 118.700 -0.178 0.000 2.113 55 N HA 0.327 5.067 4.740 -0.000 0.000 0.223 55 N C 0.878 176.091 175.510 -0.494 0.000 1.310 55 N CA 1.094 53.931 53.050 -0.355 0.000 0.896 55 N CB 0.217 38.420 38.487 -0.473 0.000 1.097 55 N HN 0.725 nan 8.380 nan 0.000 0.507 56 G N -0.792 107.848 108.800 -0.266 0.000 2.199 56 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 56 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 56 G C -0.561 174.305 174.900 -0.056 0.000 0.982 56 G CA 0.255 45.264 45.100 -0.152 0.000 0.632 56 G HN 0.297 nan 8.290 nan 0.000 0.529 57 Y N 2.262 122.599 120.300 0.062 0.000 2.497 57 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 57 Y C 1.350 177.284 175.900 0.058 0.000 1.199 57 Y CA 0.151 58.294 58.100 0.072 0.000 1.425 57 Y CB 0.647 39.159 38.460 0.087 0.000 1.291 57 Y HN 0.389 nan 8.280 nan 0.000 0.562 58 T N 0.905 115.583 114.554 0.208 0.000 2.916 58 T HA 0.772 5.122 4.350 -0.000 0.000 0.292 58 T C -0.917 173.760 174.700 -0.038 0.000 1.064 58 T CA -1.271 60.830 62.100 0.003 0.000 1.011 58 T CB 2.463 71.284 68.868 -0.079 0.000 1.152 58 T HN 0.305 nan 8.240 nan 0.000 0.510 59 K N 0.848 121.110 120.400 -0.229 0.000 2.464 59 K HA 0.539 4.859 4.320 -0.000 0.000 0.253 59 K C -1.816 174.577 176.600 -0.345 0.000 0.933 59 K CA -0.570 55.675 56.287 -0.070 0.000 0.801 59 K CB 2.422 35.014 32.500 0.153 0.000 1.271 59 K HN 0.808 nan 8.250 nan 0.000 0.430 60 Y N -0.313 120.050 120.300 0.106 0.000 2.524 60 Y HA 0.159 4.709 4.550 -0.000 0.000 0.347 60 Y C 0.154 176.157 175.900 0.171 0.000 1.005 60 Y CA -0.956 57.141 58.100 -0.005 0.000 1.025 60 Y CB 1.655 40.133 38.460 0.029 0.000 1.275 60 Y HN 0.501 nan 8.280 nan 0.000 0.460 61 D N 3.680 124.284 120.400 0.340 0.000 2.425 61 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 61 D C -1.802 174.702 176.300 0.339 0.000 1.147 61 D CA -1.374 52.898 54.000 0.455 0.000 0.879 61 D CB 1.694 42.832 40.800 0.563 0.000 1.179 61 D HN 0.272 nan 8.370 nan 0.000 0.456 62 P HA -0.178 nan 4.420 nan 0.000 0.217 62 P C 0.986 178.322 177.300 0.061 0.000 1.148 62 P CA 1.498 64.679 63.100 0.135 0.000 0.834 62 P CB 0.242 32.005 31.700 0.104 0.000 0.783 63 K N -1.766 118.651 120.400 0.028 0.000 2.152 63 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 63 K C 1.204 177.581 176.600 -0.371 0.000 1.048 63 K CA 1.291 57.453 56.287 -0.208 0.000 0.933 63 K CB -0.427 31.866 32.500 -0.345 0.000 0.721 63 K HN 0.225 nan 8.250 nan 0.000 0.447 64 F N 0.323 120.304 119.950 0.051 0.000 2.653 64 F HA 0.156 4.683 4.527 -0.000 0.000 0.304 64 F C 0.482 176.236 175.800 -0.078 0.000 1.092 64 F CA -0.670 57.337 58.000 0.012 0.000 1.279 64 F CB 0.229 39.258 39.000 0.048 0.000 1.044 64 F HN -0.135 nan 8.300 nan 0.000 0.564 65 Q N 0.715 120.542 119.800 0.044 0.000 2.271 65 Q HA 0.422 4.762 4.340 -0.000 0.000 0.273 65 Q C 1.074 177.008 176.000 -0.111 0.000 1.051 65 Q CA 1.204 56.944 55.803 -0.105 0.000 0.901 65 Q CB 0.585 29.304 28.738 -0.033 0.000 1.174 65 Q HN 0.517 nan 8.270 nan 0.000 0.385 66 G N 3.805 112.499 108.800 -0.178 0.000 2.397 66 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.211 66 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.211 66 G C 0.918 175.759 174.900 -0.098 0.000 1.077 66 G CA 0.341 45.370 45.100 -0.118 0.000 0.649 66 G HN 0.603 nan 8.290 nan 0.000 0.511 67 K N 1.294 121.657 120.400 -0.061 0.000 2.005 67 K HA 0.548 4.868 4.320 -0.000 0.000 0.206 67 K C 1.508 178.077 176.600 -0.052 0.000 1.044 67 K CA 1.149 57.422 56.287 -0.024 0.000 0.942 67 K CB -0.126 32.406 32.500 0.055 0.000 0.727 67 K HN 0.781 nan 8.250 nan 0.000 0.439 68 A N 1.152 123.945 122.820 -0.045 0.000 2.328 68 A HA 0.327 4.647 4.320 -0.000 0.000 0.284 68 A C -0.859 176.628 177.584 -0.162 0.000 1.160 68 A CA -0.210 51.782 52.037 -0.076 0.000 0.818 68 A CB 0.893 19.907 19.000 0.023 0.000 1.087 68 A HN 0.292 nan 8.150 nan 0.000 0.504 69 T N 3.688 118.196 114.554 -0.077 0.000 2.864 69 T HA 0.459 4.809 4.350 -0.000 0.000 0.299 69 T C -0.243 174.508 174.700 0.084 0.000 1.011 69 T CA 0.034 62.144 62.100 0.017 0.000 0.975 69 T CB 0.326 69.173 68.868 -0.036 0.000 0.962 69 T HN 0.472 nan 8.240 nan 0.000 0.448 70 I N 3.916 124.642 120.570 0.259 0.000 2.365 70 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 70 I C 0.941 177.152 176.117 0.158 0.000 1.004 70 I CA -0.346 61.038 61.300 0.140 0.000 1.311 70 I CB 1.294 39.363 38.000 0.116 0.000 1.401 70 I HN 0.669 nan 8.210 nan 0.000 0.491 71 T N 2.354 117.016 114.554 0.180 0.000 2.804 71 T HA 0.935 5.285 4.350 -0.000 0.000 0.290 71 T C -0.749 174.108 174.700 0.262 0.000 1.099 71 T CA -0.973 61.236 62.100 0.181 0.000 1.011 71 T CB 2.187 71.128 68.868 0.122 0.000 1.291 71 T HN 0.760 nan 8.240 nan 0.000 0.523 72 A N 0.231 123.180 122.820 0.216 0.000 2.604 72 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 72 A C -2.029 175.654 177.584 0.165 0.000 1.067 72 A CA -0.675 51.478 52.037 0.194 0.000 0.683 72 A CB 1.879 20.930 19.000 0.084 0.000 1.281 72 A HN 0.864 nan 8.150 nan 0.000 0.407 73 D N 1.214 121.707 120.400 0.155 0.000 2.476 73 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 73 D C 1.107 177.428 176.300 0.036 0.000 1.291 73 D CA 0.462 54.530 54.000 0.113 0.000 0.939 73 D CB 1.679 42.598 40.800 0.199 0.000 1.221 73 D HN 0.576 nan 8.370 nan 0.000 0.567 74 T N -0.012 114.544 114.554 0.004 0.000 2.995 74 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 74 T C 1.678 176.362 174.700 -0.027 0.000 1.091 74 T CA 0.782 62.866 62.100 -0.026 0.000 1.128 74 T CB 0.076 68.926 68.868 -0.031 0.000 0.891 74 T HN 0.151 nan 8.240 nan 0.000 0.492 75 S N 2.286 117.981 115.700 -0.010 0.000 2.382 75 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 75 S C 2.160 176.751 174.600 -0.017 0.000 1.027 75 S CA 1.355 59.548 58.200 -0.011 0.000 0.991 75 S CB -0.336 62.864 63.200 -0.001 0.000 0.823 75 S HN 0.851 nan 8.310 nan 0.000 0.469 76 S N 0.490 116.186 115.700 -0.006 0.000 2.568 76 S HA 0.256 4.726 4.470 -0.000 0.000 0.232 76 S C 0.322 174.883 174.600 -0.065 0.000 0.975 76 S CA -0.393 57.797 58.200 -0.016 0.000 0.949 76 S CB -0.201 63.019 63.200 0.034 0.000 0.829 76 S HN 0.285 nan 8.310 nan 0.000 0.479 77 N N 1.694 120.341 118.700 -0.087 0.000 2.716 77 N HA -0.121 4.619 4.740 -0.000 0.000 0.250 77 N C -1.086 174.312 175.510 -0.186 0.000 1.033 77 N CA 1.335 54.292 53.050 -0.155 0.000 0.727 77 N CB -1.532 36.827 38.487 -0.212 0.000 0.950 77 N HN 0.634 nan 8.380 nan 0.000 0.541 78 T N -0.514 113.944 114.554 -0.160 0.000 2.861 78 T HA 0.763 5.113 4.350 -0.000 0.000 0.287 78 T C 0.001 174.500 174.700 -0.335 0.000 1.003 78 T CA -0.273 61.653 62.100 -0.290 0.000 0.977 78 T CB 2.212 70.846 68.868 -0.391 0.000 0.996 78 T HN 0.310 nan 8.240 nan 0.000 0.448 79 A N 2.410 125.032 122.820 -0.330 0.000 2.320 79 A HA 0.884 5.204 4.320 -0.000 0.000 0.334 79 A C -1.585 175.892 177.584 -0.178 0.000 1.147 79 A CA -0.662 51.297 52.037 -0.130 0.000 0.820 79 A CB 0.721 19.731 19.000 0.017 0.000 1.218 79 A HN 0.810 nan 8.150 nan 0.000 0.482 80 Y N -0.275 120.205 120.300 0.300 0.000 2.545 80 Y HA 0.621 5.171 4.550 -0.000 0.000 0.348 80 Y C -0.532 175.289 175.900 -0.131 0.000 1.002 80 Y CA -0.848 57.339 58.100 0.145 0.000 1.039 80 Y CB 2.223 40.691 38.460 0.013 0.000 1.271 80 Y HN 0.607 nan 8.280 nan 0.000 0.467 81 L N 2.708 123.642 121.223 -0.481 0.000 2.376 81 L HA 0.528 4.868 4.340 -0.000 0.000 0.275 81 L C -1.088 175.492 176.870 -0.483 0.000 0.987 81 L CA -0.467 53.857 54.840 -0.860 0.000 0.828 81 L CB 1.822 42.758 42.059 -1.872 0.000 1.249 81 L HN 0.737 nan 8.230 nan 0.000 0.409 82 Q N 4.830 124.443 119.800 -0.311 0.000 2.333 82 Q HA 0.596 4.936 4.340 -0.000 0.000 0.265 82 Q C -1.810 174.060 176.000 -0.216 0.000 0.989 82 Q CA -0.585 55.081 55.803 -0.228 0.000 0.842 82 Q CB 1.441 30.090 28.738 -0.148 0.000 1.262 82 Q HN 0.763 nan 8.270 nan 0.000 0.451 83 L N 3.434 124.526 121.223 -0.217 0.000 2.298 83 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 83 L C -0.041 176.768 176.870 -0.101 0.000 1.013 83 L CA -0.601 54.145 54.840 -0.158 0.000 0.824 83 L CB 1.609 43.548 42.059 -0.199 0.000 1.221 83 L HN 0.694 nan 8.230 nan 0.000 0.418 84 S N 1.107 116.764 115.700 -0.072 0.000 2.713 84 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 84 S C 0.535 175.115 174.600 -0.033 0.000 1.161 84 S CA -0.307 57.861 58.200 -0.054 0.000 0.999 84 S CB 1.642 64.809 63.200 -0.055 0.000 1.039 84 S HN 0.708 nan 8.310 nan 0.000 0.548 85 S N 0.193 115.876 115.700 -0.027 0.000 3.608 85 S HA -0.146 4.324 4.470 -0.000 0.000 0.382 85 S C -0.043 174.554 174.600 -0.005 0.000 0.945 85 S CA -0.057 58.134 58.200 -0.016 0.000 1.256 85 S CB -2.066 61.123 63.200 -0.018 0.000 0.913 85 S HN 0.668 nan 8.310 nan 0.000 0.518 86 L N 2.466 123.688 121.223 -0.003 0.000 2.490 86 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 86 L C 1.213 178.097 176.870 0.023 0.000 1.201 86 L CA 0.904 55.753 54.840 0.014 0.000 0.869 86 L CB 0.637 42.704 42.059 0.013 0.000 1.123 86 L HN 0.699 nan 8.230 nan 0.000 0.484 87 T N -2.429 112.149 114.554 0.040 0.000 2.831 87 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 87 T C 0.914 175.648 174.700 0.056 0.000 1.070 87 T CA -0.118 62.005 62.100 0.037 0.000 1.010 87 T CB 1.457 70.342 68.868 0.030 0.000 1.264 87 T HN 0.533 nan 8.240 nan 0.000 0.532 88 S N -0.435 115.292 115.700 0.046 0.000 2.423 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 88 S C 1.438 176.082 174.600 0.073 0.000 1.014 88 S CA 0.982 59.215 58.200 0.055 0.000 0.965 88 S CB -0.807 62.413 63.200 0.034 0.000 0.785 88 S HN 0.761 nan 8.310 nan 0.000 0.495 89 E N 1.047 121.290 120.200 0.071 0.000 2.338 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 89 E C 0.767 177.452 176.600 0.141 0.000 1.007 89 E CA 0.952 57.404 56.400 0.088 0.000 0.849 89 E CB -0.126 29.614 29.700 0.066 0.000 0.774 89 E HN 0.620 nan 8.360 nan 0.000 0.506 90 D N 0.381 120.878 120.400 0.161 0.000 2.355 90 D HA -0.026 4.614 4.640 -0.000 0.000 0.218 90 D C 0.105 176.568 176.300 0.271 0.000 1.004 90 D CA 0.454 54.606 54.000 0.253 0.000 0.880 90 D CB 0.110 41.029 40.800 0.199 0.000 0.911 90 D HN -0.068 nan 8.370 nan 0.000 0.528 91 T N 1.609 116.271 114.554 0.180 0.000 2.761 91 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 91 T C 0.204 174.978 174.700 0.123 0.000 0.931 91 T CA 0.005 62.204 62.100 0.164 0.000 1.164 91 T CB 0.510 69.457 68.868 0.133 0.000 0.876 91 T HN 0.138 nan 8.240 nan 0.000 0.534 92 A N 3.367 126.250 122.820 0.106 0.000 2.515 92 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 92 A C -1.231 176.284 177.584 -0.116 0.000 1.065 92 A CA -0.761 51.234 52.037 -0.070 0.000 0.641 92 A CB 0.876 19.710 19.000 -0.276 0.000 1.306 92 A HN 0.509 nan 8.150 nan 0.000 0.441 93 V N 0.781 120.590 119.914 -0.176 0.000 2.427 93 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 93 V C -1.229 174.668 176.094 -0.329 0.000 1.034 93 V CA -0.097 62.105 62.300 -0.162 0.000 0.893 93 V CB 0.880 32.645 31.823 -0.098 0.000 0.982 93 V HN 0.666 nan 8.190 nan 0.000 0.452 94 Y N 4.005 124.242 120.300 -0.104 0.000 2.335 94 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 94 Y C -0.485 175.424 175.900 0.016 0.000 0.977 94 Y CA -0.562 57.580 58.100 0.070 0.000 1.114 94 Y CB 1.520 40.048 38.460 0.114 0.000 1.182 94 Y HN 0.529 nan 8.280 nan 0.000 0.463 95 Y N 1.718 122.288 120.300 0.451 0.000 2.429 95 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 95 Y C 0.078 175.953 175.900 -0.042 0.000 1.004 95 Y CA -1.447 56.821 58.100 0.280 0.000 1.075 95 Y CB 1.340 40.045 38.460 0.408 0.000 1.214 95 Y HN 0.703 nan 8.280 nan 0.000 0.455 96 c N 1.418 119.827 118.600 -0.318 0.000 2.358 96 c HA 0.985 5.555 4.570 -0.000 0.000 0.342 96 c C -0.413 173.386 174.090 -0.486 0.000 1.234 96 c CA -0.929 54.881 56.329 -0.865 0.000 1.969 96 c CB 0.114 41.828 42.510 -1.326 0.000 2.346 96 c HN 0.603 nan 8.230 nan 0.000 0.525 97 V N 3.183 122.780 119.914 -0.528 0.000 3.007 97 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 97 V C -0.329 175.613 176.094 -0.254 0.000 1.120 97 V CA -0.623 61.334 62.300 -0.572 0.000 0.980 97 V CB 1.983 33.169 31.823 -1.062 0.000 1.033 97 V HN 1.162 nan 8.190 nan 0.000 0.429 98 R N 2.634 123.018 120.500 -0.194 0.000 2.739 98 R HA 0.747 5.087 4.340 -0.000 0.000 0.271 98 R C -3.254 172.987 176.300 -0.097 0.000 1.010 98 R CA -1.740 54.325 56.100 -0.058 0.000 0.897 98 R CB 2.254 32.514 30.300 -0.068 0.000 1.236 98 R HN 0.446 nan 8.270 nan 0.000 0.466 99 P HA 0.078 nan 4.420 nan 0.000 0.278 99 P C -0.262 176.894 177.300 -0.240 0.000 1.258 99 P CA -0.694 62.322 63.100 -0.139 0.000 0.811 99 P CB 1.052 32.728 31.700 -0.039 0.000 1.063 100 L N 1.471 122.450 121.223 -0.407 0.000 2.062 100 L HA 0.013 4.353 4.340 -0.000 0.000 0.202 100 L C 1.545 178.151 176.870 -0.440 0.000 1.079 100 L CA 2.180 56.660 54.840 -0.600 0.000 0.755 100 L CB -1.196 40.307 42.059 -0.925 0.000 0.913 100 L HN 0.290 nan 8.230 nan 0.000 0.445 101 Y N -1.880 118.391 120.300 -0.049 0.000 2.817 101 Y HA 0.285 4.835 4.550 -0.000 0.000 0.257 101 Y C 0.489 176.432 175.900 0.072 0.000 1.055 101 Y CA -0.774 57.334 58.100 0.014 0.000 1.319 101 Y CB -0.872 37.595 38.460 0.013 0.000 1.481 101 Y HN 0.036 nan 8.280 nan 0.000 0.471 102 D N 0.820 121.362 120.400 0.237 0.000 2.451 102 D HA -0.131 4.508 4.640 -0.000 0.000 0.254 102 D C 0.773 177.216 176.300 0.238 0.000 1.204 102 D CA 0.435 54.570 54.000 0.225 0.000 0.896 102 D CB 0.304 41.209 40.800 0.175 0.000 1.136 102 D HN 0.112 nan 8.370 nan 0.000 0.499 103 Y N 3.375 123.674 120.300 -0.002 0.000 2.132 103 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 103 Y C 1.389 177.225 175.900 -0.107 0.000 1.193 103 Y CA 1.563 59.566 58.100 -0.162 0.000 1.157 103 Y CB -0.608 37.581 38.460 -0.452 0.000 0.966 103 Y HN 0.601 nan 8.280 nan 0.000 0.511 104 Y N -1.422 119.059 120.300 0.301 0.000 2.457 104 Y HA 0.447 4.997 4.550 -0.000 0.000 0.263 104 Y C 1.337 177.265 175.900 0.046 0.000 1.164 104 Y CA -0.210 58.001 58.100 0.184 0.000 1.274 104 Y CB -0.412 38.110 38.460 0.103 0.000 1.097 104 Y HN -0.041 nan 8.280 nan 0.000 0.523 105 A N 0.568 123.473 122.820 0.141 0.000 2.259 105 A HA 0.558 4.878 4.320 -0.000 0.000 0.278 105 A C 0.228 177.762 177.584 -0.084 0.000 1.107 105 A CA -0.258 51.791 52.037 0.019 0.000 0.828 105 A CB 0.325 19.331 19.000 0.010 0.000 1.111 105 A HN 0.167 nan 8.150 nan 0.000 0.498 106 M N 1.524 121.065 119.600 -0.098 0.000 2.389 106 M HA 0.217 4.697 4.480 -0.000 0.000 0.206 106 M C -1.043 175.276 176.300 0.031 0.000 0.976 106 M CA -0.234 54.981 55.300 -0.142 0.000 0.648 106 M CB 0.436 32.967 32.600 -0.116 0.000 1.474 106 M HN 0.734 nan 8.290 nan 0.000 0.398 107 D N 0.271 120.619 120.400 -0.087 0.000 2.615 107 D HA 0.088 4.728 4.640 -0.000 0.000 0.259 107 D C -0.161 176.132 176.300 -0.012 0.000 0.999 107 D CA 1.139 55.066 54.000 -0.121 0.000 0.938 107 D CB 0.524 41.068 40.800 -0.427 0.000 1.121 107 D HN 0.247 nan 8.370 nan 0.000 0.487 108 Y N -0.194 120.116 120.300 0.017 0.000 2.330 108 Y HA 0.331 4.881 4.550 -0.000 0.000 0.336 108 Y C -0.342 175.573 175.900 0.024 0.000 1.036 108 Y CA -1.072 57.055 58.100 0.045 0.000 1.125 108 Y CB 0.701 39.092 38.460 -0.114 0.000 1.194 108 Y HN -0.177 nan 8.280 nan 0.000 0.469 109 W N 1.091 122.461 121.300 0.118 0.000 2.736 109 W HA 0.669 5.329 4.660 -0.000 0.000 0.335 109 W C 0.395 176.972 176.519 0.096 0.000 1.059 109 W CA -1.325 56.062 57.345 0.071 0.000 1.226 109 W CB 1.499 30.967 29.460 0.015 0.000 1.416 109 W HN 0.708 nan 8.180 nan 0.000 0.505 110 G N 1.508 110.487 108.800 0.297 0.000 2.634 110 G HA2 0.171 4.131 3.960 -0.000 0.000 0.255 110 G HA3 0.171 4.131 3.960 -0.000 0.000 0.255 110 G C 0.717 175.818 174.900 0.336 0.000 1.205 110 G CA -0.366 44.870 45.100 0.226 0.000 0.884 110 G HN 0.547 nan 8.290 nan 0.000 0.549 111 Q N -0.028 119.897 119.800 0.209 0.000 2.472 111 Q HA 0.208 4.548 4.340 -0.000 0.000 0.208 111 Q C 0.807 176.902 176.000 0.159 0.000 0.958 111 Q CA 0.994 56.914 55.803 0.196 0.000 0.932 111 Q CB -0.380 28.424 28.738 0.110 0.000 1.007 111 Q HN 1.829 nan 8.270 nan 0.000 0.508 112 G N 0.234 109.059 108.800 0.042 0.000 2.712 112 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 112 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 112 G C -0.938 173.884 174.900 -0.132 0.000 1.181 112 G CA -0.254 44.625 45.100 -0.368 0.000 0.762 112 G HN 0.194 nan 8.290 nan 0.000 0.641 113 T N 1.263 115.767 114.554 -0.084 0.000 2.809 113 T HA 0.618 4.968 4.350 -0.000 0.000 0.284 113 T C 0.345 175.083 174.700 0.062 0.000 0.992 113 T CA 0.190 62.311 62.100 0.036 0.000 0.957 113 T CB 1.630 70.567 68.868 0.115 0.000 0.942 113 T HN 1.100 nan 8.240 nan 0.000 0.439 114 S N 2.834 118.561 115.700 0.045 0.000 2.489 114 S HA 0.504 4.974 4.470 -0.000 0.000 0.277 114 S C -0.213 174.454 174.600 0.111 0.000 1.230 114 S CA -0.547 57.695 58.200 0.070 0.000 1.053 114 S CB 0.100 63.321 63.200 0.034 0.000 0.955 114 S HN 0.483 nan 8.310 nan 0.000 0.488 115 V N 5.389 125.413 119.914 0.183 0.000 2.417 115 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 115 V C -0.050 176.140 176.094 0.159 0.000 1.024 115 V CA -0.608 61.793 62.300 0.168 0.000 0.861 115 V CB 1.974 33.929 31.823 0.219 0.000 0.985 115 V HN 0.915 nan 8.190 nan 0.000 0.436 116 T N 4.331 118.963 114.554 0.128 0.000 2.833 116 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 116 T C -0.373 174.421 174.700 0.157 0.000 1.015 116 T CA -0.332 61.859 62.100 0.151 0.000 0.963 116 T CB 1.386 70.347 68.868 0.153 0.000 0.955 116 T HN 0.320 nan 8.240 nan 0.000 0.449 117 V N 3.487 123.490 119.914 0.147 0.000 2.406 117 V HA 0.749 4.869 4.120 -0.000 0.000 0.272 117 V C 0.261 176.429 176.094 0.122 0.000 1.043 117 V CA -0.232 62.139 62.300 0.118 0.000 0.915 117 V CB 1.166 33.043 31.823 0.090 0.000 0.988 117 V HN 0.913 nan 8.190 nan 0.000 0.466 118 S N 3.031 118.800 115.700 0.116 0.000 2.552 118 S HA 0.396 4.865 4.470 -0.000 0.000 0.272 118 S C 0.362 174.954 174.600 -0.012 0.000 1.150 118 S CA -0.279 57.958 58.200 0.061 0.000 0.849 118 S CB 2.284 65.589 63.200 0.175 0.000 1.113 118 S HN 0.554 nan 8.310 nan 0.000 0.458 119 S N 1.517 117.152 115.700 -0.108 0.000 2.535 119 S HA 0.405 4.875 4.470 -0.000 0.000 0.214 119 S C 0.805 175.273 174.600 -0.220 0.000 0.980 119 S CA 0.264 58.395 58.200 -0.115 0.000 0.907 119 S CB 0.055 63.200 63.200 -0.091 0.000 0.790 119 S HN 0.995 nan 8.310 nan 0.000 0.510 120 A N 2.241 124.776 122.820 -0.476 0.000 2.520 120 A HA 0.223 4.543 4.320 -0.000 0.000 0.235 120 A C 0.361 177.670 177.584 -0.459 0.000 1.065 120 A CA 0.316 51.914 52.037 -0.732 0.000 0.764 120 A CB 0.197 18.179 19.000 -1.696 0.000 1.002 120 A HN 0.372 nan 8.150 nan 0.000 0.502 121 K N 0.672 120.945 120.400 -0.212 0.000 2.087 121 K HA 0.371 4.691 4.320 -0.000 0.000 0.255 121 K C -0.183 176.535 176.600 0.197 0.000 0.988 121 K CA -0.359 55.938 56.287 0.017 0.000 0.915 121 K CB 0.858 33.367 32.500 0.016 0.000 1.043 121 K HN 0.663 nan 8.250 nan 0.000 0.457 122 T N 2.306 117.020 114.554 0.267 0.000 2.784 122 T HA 0.081 4.431 4.350 -0.000 0.000 0.291 122 T C -0.369 174.481 174.700 0.250 0.000 0.942 122 T CA 0.200 62.499 62.100 0.332 0.000 1.161 122 T CB 0.073 69.082 68.868 0.234 0.000 0.885 122 T HN 0.422 nan 8.240 nan 0.000 0.534 123 T N 2.870 117.596 114.554 0.287 0.000 2.879 123 T HA 0.610 4.960 4.350 -0.000 0.000 0.290 123 T C 0.157 174.930 174.700 0.122 0.000 0.993 123 T CA -0.747 61.457 62.100 0.173 0.000 0.975 123 T CB 1.509 70.456 68.868 0.132 0.000 0.981 123 T HN 0.709 nan 8.240 nan 0.000 0.439 124 A N 5.031 127.900 122.820 0.083 0.000 2.407 124 A HA 0.621 4.941 4.320 -0.000 0.000 0.248 124 A C -2.131 175.419 177.584 -0.057 0.000 1.082 124 A CA -1.197 50.844 52.037 0.007 0.000 0.785 124 A CB -0.306 18.721 19.000 0.046 0.000 1.020 124 A HN 0.544 nan 8.150 nan 0.000 0.489 125 P HA 0.203 nan 4.420 nan 0.000 0.275 125 P C -0.598 176.617 177.300 -0.141 0.000 1.228 125 P CA -0.169 62.861 63.100 -0.117 0.000 0.786 125 P CB 0.942 32.469 31.700 -0.288 0.000 0.927 126 S N 0.991 116.590 115.700 -0.169 0.000 2.475 126 S HA 0.336 4.806 4.470 -0.000 0.000 0.281 126 S C 0.108 174.355 174.600 -0.589 0.000 1.198 126 S CA -0.587 57.394 58.200 -0.365 0.000 1.063 126 S CB 0.487 63.468 63.200 -0.365 0.000 0.972 126 S HN 0.191 nan 8.310 nan 0.000 0.486 127 V N 4.602 124.182 119.914 -0.558 0.000 2.398 127 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 127 V C -1.256 174.559 176.094 -0.464 0.000 1.026 127 V CA -0.663 61.377 62.300 -0.433 0.000 0.868 127 V CB 0.497 32.177 31.823 -0.240 0.000 0.982 127 V HN 0.764 nan 8.190 nan 0.000 0.443 128 Y N 5.568 125.869 120.300 0.001 0.000 2.361 128 Y HA 0.541 5.090 4.550 -0.000 0.000 0.337 128 Y C -2.325 173.594 175.900 0.032 0.000 0.965 128 Y CA -3.244 54.867 58.100 0.020 0.000 1.091 128 Y CB 2.079 40.556 38.460 0.027 0.000 1.182 128 Y HN 0.434 nan 8.280 nan 0.000 0.450 129 P HA 0.277 nan 4.420 nan 0.000 0.279 129 P C -0.908 176.486 177.300 0.156 0.000 1.239 129 P CA -0.192 63.007 63.100 0.165 0.000 0.789 129 P CB 1.441 33.235 31.700 0.156 0.000 0.933 130 L N 2.322 123.632 121.223 0.144 0.000 2.337 130 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 130 L C 0.588 177.482 176.870 0.040 0.000 1.018 130 L CA -0.778 54.118 54.840 0.094 0.000 0.876 130 L CB 1.184 43.300 42.059 0.096 0.000 1.236 130 L HN 0.343 nan 8.230 nan 0.000 0.436 131 A N 4.221 127.072 122.820 0.052 0.000 2.279 131 A HA 0.868 5.188 4.320 -0.000 0.000 0.303 131 A C -2.309 175.287 177.584 0.020 0.000 1.108 131 A CA -1.302 50.750 52.037 0.025 0.000 0.830 131 A CB 0.292 19.405 19.000 0.189 0.000 1.106 131 A HN 0.390 nan 8.150 nan 0.000 0.493 132 P HA 0.323 nan 4.420 nan 0.000 0.274 132 P C -0.425 176.912 177.300 0.063 0.000 1.260 132 P CA -0.408 62.706 63.100 0.022 0.000 0.793 132 P CB 0.276 31.994 31.700 0.029 0.000 1.048 133 V N -0.306 119.636 119.914 0.046 0.000 3.083 133 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 133 V C 1.000 177.126 176.094 0.055 0.000 1.077 133 V CA -0.436 61.890 62.300 0.044 0.000 1.073 133 V CB 0.796 32.635 31.823 0.027 0.000 1.081 133 V HN 0.718 nan 8.190 nan 0.000 0.474 138 T N 0.259 114.832 114.554 0.032 0.000 2.770 138 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 138 T C 0.775 175.495 174.700 0.033 0.000 0.988 138 T CA 0.350 62.475 62.100 0.041 0.000 0.957 138 T CB 0.257 69.156 68.868 0.051 0.000 0.930 138 T HN 1.064 nan 8.240 nan 0.000 0.443 139 G N 1.896 110.714 108.800 0.031 0.000 2.531 139 G HA2 0.335 4.295 3.960 -0.000 0.000 0.253 139 G HA3 0.335 4.295 3.960 -0.000 0.000 0.253 139 G C 1.353 176.268 174.900 0.025 0.000 1.439 139 G CA 0.125 45.239 45.100 0.023 0.000 1.056 139 G HN 0.820 nan 8.290 nan 0.000 0.555 140 S N -1.727 113.985 115.700 0.019 0.000 2.436 140 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 140 S C 1.075 175.687 174.600 0.019 0.000 1.014 140 S CA 0.814 59.025 58.200 0.018 0.000 0.950 140 S CB -0.005 63.202 63.200 0.012 0.000 0.784 140 S HN 0.325 nan 8.310 nan 0.000 0.504 141 S N -0.148 115.562 115.700 0.015 0.000 2.634 141 S HA 0.764 5.234 4.470 -0.000 0.000 0.296 141 S C -1.266 173.339 174.600 0.008 0.000 1.104 141 S CA -0.607 57.598 58.200 0.008 0.000 0.920 141 S CB 2.086 65.282 63.200 -0.006 0.000 1.111 141 S HN 0.338 nan 8.310 nan 0.000 0.493 142 V N 1.742 121.650 119.914 -0.009 0.000 2.709 142 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 142 V C -1.020 175.001 176.094 -0.121 0.000 1.062 142 V CA -0.116 62.163 62.300 -0.035 0.000 0.901 142 V CB 2.186 34.025 31.823 0.026 0.000 1.003 142 V HN 0.887 nan 8.190 nan 0.000 0.425 143 T N 7.829 122.299 114.554 -0.140 0.000 2.779 143 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 143 T C -0.357 174.190 174.700 -0.255 0.000 0.987 143 T CA -0.196 61.797 62.100 -0.178 0.000 0.966 143 T CB 1.003 69.820 68.868 -0.086 0.000 0.933 143 T HN 0.560 nan 8.240 nan 0.000 0.442 144 L N 1.658 122.667 121.223 -0.356 0.000 2.299 144 L HA 0.985 5.325 4.340 -0.000 0.000 0.268 144 L C 0.742 177.520 176.870 -0.153 0.000 1.012 144 L CA -1.054 53.572 54.840 -0.357 0.000 0.816 144 L CB 1.584 43.299 42.059 -0.573 0.000 1.355 144 L HN 0.767 nan 8.230 nan 0.000 0.457 145 G N -1.219 107.611 108.800 0.050 0.000 2.649 145 G HA2 0.527 4.487 3.960 -0.000 0.000 0.290 145 G HA3 0.527 4.487 3.960 -0.000 0.000 0.290 145 G C -2.348 172.795 174.900 0.406 0.000 1.426 145 G CA -0.332 44.928 45.100 0.267 0.000 0.794 145 G HN 0.622 nan 8.290 nan 0.000 0.483 146 c N 0.386 119.193 118.600 0.346 0.000 2.642 146 c HA 0.704 5.274 4.570 -0.000 0.000 0.344 146 c C -1.212 172.958 174.090 0.132 0.000 1.110 146 c CA -0.675 55.753 56.329 0.165 0.000 1.298 146 c CB 0.423 42.890 42.510 -0.071 0.000 1.827 146 c HN 0.845 nan 8.230 nan 0.000 0.467 147 L N 6.976 128.277 121.223 0.129 0.000 2.298 147 L HA 0.754 5.094 4.340 -0.000 0.000 0.284 147 L C -0.695 176.218 176.870 0.072 0.000 1.013 147 L CA 0.046 54.973 54.840 0.145 0.000 0.824 147 L CB 1.553 43.749 42.059 0.229 0.000 1.221 147 L HN 0.507 nan 8.230 nan 0.000 0.418 148 V N 5.682 125.627 119.914 0.051 0.000 2.347 148 V HA 0.516 4.636 4.120 -0.000 0.000 0.280 148 V C 0.020 176.190 176.094 0.126 0.000 1.021 148 V CA -0.677 61.616 62.300 -0.012 0.000 0.847 148 V CB 1.080 32.847 31.823 -0.094 0.000 0.990 148 V HN 0.673 nan 8.190 nan 0.000 0.444 149 K N 2.644 123.100 120.400 0.093 0.000 2.371 149 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 149 K C 0.572 177.275 176.600 0.172 0.000 0.934 149 K CA -0.286 56.104 56.287 0.171 0.000 0.798 149 K CB 2.045 34.659 32.500 0.189 0.000 1.204 149 K HN 0.961 nan 8.250 nan 0.000 0.427 150 G N 2.711 111.605 108.800 0.158 0.000 2.324 150 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 150 G C -0.716 174.263 174.900 0.132 0.000 1.079 150 G CA 0.744 45.900 45.100 0.093 0.000 1.026 150 G HN 0.608 nan 8.290 nan 0.000 0.506 151 Y N -1.850 118.475 120.300 0.042 0.000 2.562 151 Y HA 0.883 5.433 4.550 -0.000 0.000 0.343 151 Y C -0.563 175.483 175.900 0.243 0.000 1.025 151 Y CA -2.864 55.222 58.100 -0.024 0.000 1.082 151 Y CB 1.710 39.993 38.460 -0.296 0.000 1.264 151 Y HN 0.519 nan 8.280 nan 0.000 0.478 152 F N 3.824 123.854 119.950 0.134 0.000 2.654 152 F HA 0.634 5.161 4.527 -0.000 0.000 0.314 152 F C -3.040 172.982 175.800 0.370 0.000 1.116 152 F CA -2.016 56.127 58.000 0.240 0.000 1.017 152 F CB 2.310 41.400 39.000 0.149 0.000 1.285 152 F HN 0.449 nan 8.300 nan 0.000 0.448 153 P HA 0.291 nan 4.420 nan 0.000 0.310 153 P C -1.087 176.090 177.300 -0.204 0.000 1.309 153 P CA -0.268 62.276 63.100 -0.928 0.000 0.769 153 P CB 1.018 32.100 31.700 -1.030 0.000 1.327 154 E N 0.168 120.101 120.200 -0.445 0.000 2.408 154 E HA 0.201 4.551 4.350 -0.000 0.000 0.259 154 E C -1.707 174.816 176.600 -0.128 0.000 1.110 154 E CA -1.042 55.211 56.400 -0.244 0.000 0.929 154 E CB -0.351 29.073 29.700 -0.458 0.000 0.971 154 E HN 0.453 nan 8.360 nan 0.000 0.438 155 P HA 0.273 nan 4.420 nan 0.000 0.292 155 P C -1.206 176.123 177.300 0.048 0.000 1.304 155 P CA -0.616 62.485 63.100 0.002 0.000 0.848 155 P CB 1.072 32.746 31.700 -0.042 0.000 1.260 156 V N -3.495 116.400 119.914 -0.031 0.000 2.960 156 V HA 0.873 4.993 4.120 -0.000 0.000 0.315 156 V C -0.336 175.697 176.094 -0.101 0.000 1.087 156 V CA -0.731 61.493 62.300 -0.126 0.000 0.982 156 V CB 1.243 32.838 31.823 -0.380 0.000 1.039 156 V HN 0.763 nan 8.190 nan 0.000 0.437 157 T N 1.785 116.276 114.554 -0.104 0.000 2.791 157 T HA 0.704 5.054 4.350 -0.000 0.000 0.288 157 T C -0.810 173.819 174.700 -0.118 0.000 0.999 157 T CA -0.371 61.675 62.100 -0.089 0.000 0.952 157 T CB 1.057 69.882 68.868 -0.072 0.000 0.938 157 T HN 1.006 nan 8.240 nan 0.000 0.444 158 L N 4.271 125.422 121.223 -0.119 0.000 2.322 158 L HA 0.809 5.149 4.340 -0.000 0.000 0.281 158 L C -0.120 176.650 176.870 -0.168 0.000 1.014 158 L CA -0.147 54.585 54.840 -0.180 0.000 0.815 158 L CB 1.758 43.709 42.059 -0.180 0.000 1.247 158 L HN 1.098 nan 8.230 nan 0.000 0.421 159 T N -0.711 113.697 114.554 -0.243 0.000 2.865 159 T HA 0.568 4.918 4.350 -0.000 0.000 0.294 159 T C -1.380 173.131 174.700 -0.314 0.000 1.119 159 T CA -0.693 61.311 62.100 -0.161 0.000 1.007 159 T CB 1.091 69.924 68.868 -0.057 0.000 1.225 159 T HN 0.512 nan 8.240 nan 0.000 0.515 160 W N 0.785 122.075 121.300 -0.017 0.000 2.587 160 W HA 0.564 5.224 4.660 0.000 0.000 0.324 160 W C -0.016 176.501 176.519 -0.002 0.000 1.040 160 W CA -0.392 56.947 57.345 -0.010 0.000 1.222 160 W CB 0.889 30.339 29.460 -0.017 0.000 1.381 160 W HN 0.810 nan 8.180 nan 0.000 0.483 161 N N 1.728 120.560 118.700 0.221 0.000 2.727 161 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 161 N C 0.064 175.621 175.510 0.078 0.000 1.048 161 N CA 1.611 54.742 53.050 0.136 0.000 0.714 161 N CB -1.776 36.796 38.487 0.142 0.000 0.959 161 N HN 0.530 nan 8.380 nan 0.000 0.544 162 S N -2.634 113.091 115.700 0.042 0.000 3.614 162 S HA -0.110 4.360 4.470 -0.000 0.000 0.360 162 S C 1.355 175.970 174.600 0.025 0.000 1.023 162 S CA 1.776 59.984 58.200 0.015 0.000 1.114 162 S CB -1.608 61.599 63.200 0.012 0.000 0.907 162 S HN 1.662 nan 8.310 nan 0.000 0.470 163 G N -0.904 107.924 108.800 0.046 0.000 2.176 163 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 163 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 163 G C 0.873 175.805 174.900 0.054 0.000 0.979 163 G CA 0.715 45.843 45.100 0.048 0.000 0.641 163 G HN 0.810 nan 8.290 nan 0.000 0.530 164 S N -0.794 114.944 115.700 0.063 0.000 2.368 164 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 164 S C 1.040 175.672 174.600 0.055 0.000 1.029 164 S CA 1.101 59.332 58.200 0.053 0.000 0.988 164 S CB 0.031 63.263 63.200 0.054 0.000 0.838 164 S HN 0.579 nan 8.310 nan 0.000 0.462 165 L N 2.732 124.007 121.223 0.088 0.000 2.328 165 L HA 0.304 4.644 4.340 -0.000 0.000 0.280 165 L C 0.930 177.838 176.870 0.064 0.000 1.111 165 L CA -0.094 54.782 54.840 0.060 0.000 0.909 165 L CB 0.238 42.336 42.059 0.066 0.000 1.277 165 L HN 0.163 nan 8.230 nan 0.000 0.433 166 S N 0.103 115.816 115.700 0.022 0.000 2.502 166 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 166 S C 0.974 175.546 174.600 -0.046 0.000 1.061 166 S CA 0.091 58.298 58.200 0.012 0.000 0.935 166 S CB -0.063 63.142 63.200 0.009 0.000 0.809 166 S HN 0.516 nan 8.310 nan 0.000 0.510 167 S N 0.906 116.569 115.700 -0.061 0.000 2.565 167 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 167 S C 1.086 175.602 174.600 -0.141 0.000 1.326 167 S CA 0.453 58.599 58.200 -0.091 0.000 1.045 167 S CB 0.077 63.238 63.200 -0.065 0.000 0.918 167 S HN 1.504 nan 8.310 nan 0.000 0.505 168 G N 2.398 111.091 108.800 -0.179 0.000 2.198 168 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.257 168 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.257 168 G C -0.176 174.534 174.900 -0.318 0.000 1.042 168 G CA 0.212 45.176 45.100 -0.226 0.000 0.791 168 G HN 0.903 nan 8.290 nan 0.000 0.502 169 V N 0.769 120.463 119.914 -0.367 0.000 2.715 169 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 169 V C -0.142 175.660 176.094 -0.486 0.000 1.054 169 V CA -1.042 61.068 62.300 -0.317 0.000 0.928 169 V CB 2.031 33.788 31.823 -0.110 0.000 1.007 169 V HN 0.378 nan 8.190 nan 0.000 0.437 170 H N 1.518 120.541 119.070 -0.077 0.000 2.917 170 H HA 0.305 4.861 4.556 -0.000 0.000 0.279 170 H C -0.636 174.534 175.328 -0.264 0.000 1.211 170 H CA -0.388 55.499 56.048 -0.268 0.000 1.534 170 H CB 1.590 31.122 29.762 -0.382 0.000 1.581 170 H HN 0.554 nan 8.280 nan 0.000 0.510 171 T N 4.465 118.979 114.554 -0.067 0.000 2.727 171 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 171 T C 0.539 175.205 174.700 -0.058 0.000 0.942 171 T CA -0.285 61.838 62.100 0.038 0.000 0.997 171 T CB -0.088 68.823 68.868 0.071 0.000 0.917 171 T HN 0.151 nan 8.240 nan 0.000 0.487 172 F N 4.586 124.609 119.950 0.122 0.000 2.382 172 F HA 0.361 4.888 4.527 -0.000 0.000 0.331 172 F C -1.437 174.418 175.800 0.093 0.000 1.121 172 F CA -2.390 55.669 58.000 0.099 0.000 1.183 172 F CB 0.226 39.278 39.000 0.088 0.000 1.207 172 F HN 0.342 nan 8.300 nan 0.000 0.555 173 P HA 0.139 nan 4.420 nan 0.000 0.268 173 P C -0.834 176.591 177.300 0.208 0.000 1.205 173 P CA -0.381 62.828 63.100 0.182 0.000 0.771 173 P CB 0.459 32.246 31.700 0.144 0.000 0.858 174 A N 2.787 125.725 122.820 0.198 0.000 2.483 174 A HA 0.390 4.710 4.320 -0.000 0.000 0.238 174 A C -0.046 177.686 177.584 0.247 0.000 1.070 174 A CA 0.030 52.217 52.037 0.250 0.000 0.770 174 A CB -0.041 19.118 19.000 0.266 0.000 1.008 174 A HN 0.391 nan 8.150 nan 0.000 0.497 175 V N 2.331 122.387 119.914 0.236 0.000 2.789 175 V HA 0.376 4.496 4.120 -0.000 0.000 0.311 175 V C -0.531 175.603 176.094 0.068 0.000 1.073 175 V CA -0.654 61.740 62.300 0.157 0.000 0.921 175 V CB 1.718 33.596 31.823 0.092 0.000 1.009 175 V HN 0.849 nan 8.190 nan 0.000 0.426 176 L N 4.748 125.938 121.223 -0.056 0.000 2.305 176 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 176 L C -0.232 176.538 176.870 -0.165 0.000 1.085 176 L CA 0.491 55.153 54.840 -0.296 0.000 0.813 176 L CB 1.071 42.916 42.059 -0.355 0.000 1.157 176 L HN 0.850 nan 8.230 nan 0.000 0.436 177 Q N 3.396 123.090 119.800 -0.176 0.000 2.271 177 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 177 Q C -0.251 175.677 176.000 -0.120 0.000 1.021 177 Q CA 0.042 55.779 55.803 -0.110 0.000 0.802 177 Q CB 1.243 29.946 28.738 -0.058 0.000 1.282 177 Q HN 0.875 nan 8.270 nan 0.000 0.431 178 S N 2.557 118.194 115.700 -0.105 0.000 3.614 178 S HA -0.236 4.234 4.470 -0.000 0.000 0.360 178 S C -0.150 174.365 174.600 -0.142 0.000 1.023 178 S CA 1.292 59.431 58.200 -0.101 0.000 1.114 178 S CB -2.016 61.142 63.200 -0.071 0.000 0.907 178 S HN 0.940 nan 8.310 nan 0.000 0.470 179 D N -1.769 118.518 120.400 -0.188 0.000 2.946 179 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 179 D C 0.149 176.275 176.300 -0.290 0.000 1.068 179 D CA 1.779 55.630 54.000 -0.248 0.000 1.011 179 D CB -1.487 39.170 40.800 -0.239 0.000 1.105 179 D HN 0.789 nan 8.370 nan 0.000 0.425 180 L N -0.393 120.681 121.223 -0.249 0.000 2.319 180 L HA 0.529 4.869 4.340 -0.000 0.000 0.267 180 L C 0.089 176.750 176.870 -0.348 0.000 1.011 180 L CA -1.115 53.611 54.840 -0.190 0.000 0.818 180 L CB 1.092 43.102 42.059 -0.081 0.000 1.316 180 L HN -0.221 nan 8.230 nan 0.000 0.432 181 Y N -0.247 119.840 120.300 -0.354 0.000 2.335 181 Y HA 0.495 5.045 4.550 -0.000 0.000 0.323 181 Y C 0.372 176.047 175.900 -0.375 0.000 1.224 181 Y CA -0.220 57.571 58.100 -0.515 0.000 1.241 181 Y CB 1.938 39.814 38.460 -0.974 0.000 1.235 181 Y HN 0.400 nan 8.280 nan 0.000 0.492 182 T N 3.843 118.457 114.554 0.100 0.000 2.909 182 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 182 T C -1.597 173.285 174.700 0.305 0.000 1.073 182 T CA -0.709 61.536 62.100 0.242 0.000 0.999 182 T CB 1.437 70.387 68.868 0.136 0.000 1.098 182 T HN 0.570 nan 8.240 nan 0.000 0.477 183 L N 1.937 123.348 121.223 0.314 0.000 2.469 183 L HA 0.886 5.226 4.340 -0.000 0.000 0.256 183 L C -1.171 175.814 176.870 0.192 0.000 1.006 183 L CA -0.436 54.558 54.840 0.257 0.000 0.832 183 L CB 2.117 44.336 42.059 0.267 0.000 1.421 183 L HN 0.837 nan 8.230 nan 0.000 0.410 184 S N 1.128 116.962 115.700 0.223 0.000 2.588 184 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 184 S C -1.104 173.722 174.600 0.377 0.000 1.130 184 S CA -0.667 57.671 58.200 0.229 0.000 0.855 184 S CB 1.816 65.101 63.200 0.143 0.000 1.116 184 S HN 0.715 nan 8.310 nan 0.000 0.472 185 S N 0.631 116.552 115.700 0.367 0.000 2.540 185 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 185 S C -1.000 173.921 174.600 0.534 0.000 1.123 185 S CA -0.381 58.101 58.200 0.470 0.000 0.907 185 S CB 1.441 64.882 63.200 0.402 0.000 1.081 185 S HN 1.470 nan 8.310 nan 0.000 0.476 186 S N 2.533 118.508 115.700 0.458 0.000 2.513 186 S HA 0.829 5.299 4.470 -0.000 0.000 0.299 186 S C -0.991 173.589 174.600 -0.034 0.000 1.087 186 S CA -0.692 57.654 58.200 0.243 0.000 1.012 186 S CB 1.572 64.944 63.200 0.285 0.000 1.044 186 S HN 0.950 nan 8.310 nan 0.000 0.485 187 V N 2.588 122.262 119.914 -0.399 0.000 2.638 187 V HA 0.734 4.853 4.120 -0.000 0.000 0.306 187 V C -0.941 174.892 176.094 -0.436 0.000 1.052 187 V CA -0.071 61.844 62.300 -0.641 0.000 0.885 187 V CB 2.060 33.024 31.823 -1.432 0.000 0.999 187 V HN 1.132 nan 8.190 nan 0.000 0.424 188 T N 6.526 120.903 114.554 -0.294 0.000 2.797 188 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 188 T C -0.366 174.227 174.700 -0.179 0.000 0.991 188 T CA -0.260 61.722 62.100 -0.197 0.000 0.979 188 T CB 1.418 70.225 68.868 -0.101 0.000 0.943 188 T HN 1.128 nan 8.240 nan 0.000 0.444 189 V N 0.066 119.894 119.914 -0.144 0.000 3.156 189 V HA 0.892 5.012 4.120 -0.000 0.000 0.310 189 V C 0.230 176.305 176.094 -0.031 0.000 1.234 189 V CA -1.275 60.975 62.300 -0.083 0.000 1.065 189 V CB 1.334 33.115 31.823 -0.070 0.000 1.088 189 V HN 0.909 nan 8.190 nan 0.000 0.451 190 T N -1.297 113.256 114.554 -0.001 0.000 2.899 190 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 190 T C 1.065 175.798 174.700 0.055 0.000 1.033 190 T CA 0.475 62.587 62.100 0.019 0.000 1.084 190 T CB 1.038 69.915 68.868 0.017 0.000 0.979 190 T HN 0.849 nan 8.240 nan 0.000 0.532 191 S N 1.417 117.152 115.700 0.059 0.000 2.399 191 S HA -0.129 4.340 4.470 -0.000 0.000 0.231 191 S C 2.351 177.002 174.600 0.087 0.000 1.022 191 S CA 1.316 59.571 58.200 0.092 0.000 0.983 191 S CB -0.647 62.595 63.200 0.070 0.000 0.803 191 S HN 0.973 nan 8.310 nan 0.000 0.480 192 S N 1.113 116.846 115.700 0.055 0.000 2.474 192 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 192 S C 1.669 176.298 174.600 0.048 0.000 0.997 192 S CA 1.291 59.515 58.200 0.039 0.000 0.949 192 S CB -0.779 62.436 63.200 0.024 0.000 0.766 192 S HN 0.481 nan 8.310 nan 0.000 0.517 193 T N -0.316 114.285 114.554 0.078 0.000 2.851 193 T HA 0.080 4.430 4.350 -0.000 0.000 0.262 193 T C 0.013 174.809 174.700 0.160 0.000 1.043 193 T CA 0.681 62.841 62.100 0.099 0.000 1.140 193 T CB -0.156 68.771 68.868 0.098 0.000 0.872 193 T HN 0.669 nan 8.240 nan 0.000 0.446 194 W N 2.844 124.137 121.300 -0.012 0.000 2.785 194 W HA 0.442 5.102 4.660 -0.000 0.000 0.333 194 W C -2.324 174.195 176.519 -0.001 0.000 1.062 194 W CA -2.236 55.105 57.345 -0.006 0.000 1.233 194 W CB 1.699 31.149 29.460 -0.015 0.000 1.413 194 W HN -0.168 nan 8.180 nan 0.000 0.489 195 P HA -0.027 nan 4.420 nan 0.000 0.257 195 P C 1.150 178.125 177.300 -0.542 0.000 1.281 195 P CA 0.784 63.061 63.100 -1.372 0.000 0.826 195 P CB 0.190 31.009 31.700 -1.469 0.000 1.237 196 S N -0.708 114.836 115.700 -0.261 0.000 2.383 196 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 196 S C 0.984 175.535 174.600 -0.083 0.000 1.030 196 S CA 0.750 58.869 58.200 -0.135 0.000 1.002 196 S CB -0.827 62.332 63.200 -0.068 0.000 0.829 196 S HN 0.304 nan 8.310 nan 0.000 0.467 197 Q N 0.867 120.646 119.800 -0.035 0.000 2.309 197 Q HA 0.552 4.892 4.340 -0.000 0.000 0.264 197 Q C -0.986 175.065 176.000 0.084 0.000 1.008 197 Q CA -0.467 55.353 55.803 0.029 0.000 0.853 197 Q CB 1.851 30.626 28.738 0.062 0.000 1.314 197 Q HN 0.234 nan 8.270 nan 0.000 0.448 198 S N 2.321 118.074 115.700 0.089 0.000 2.488 198 S HA 0.290 4.760 4.470 -0.000 0.000 0.278 198 S C -0.396 174.333 174.600 0.214 0.000 1.259 198 S CA -0.328 57.956 58.200 0.139 0.000 1.061 198 S CB -0.074 63.183 63.200 0.094 0.000 0.910 198 S HN 0.411 nan 8.310 nan 0.000 0.491 199 I N 5.233 126.002 120.570 0.331 0.000 2.382 199 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 199 I C -0.054 176.270 176.117 0.345 0.000 1.007 199 I CA -0.364 61.131 61.300 0.324 0.000 1.142 199 I CB 1.838 40.002 38.000 0.273 0.000 1.289 199 I HN 0.474 nan 8.210 nan 0.000 0.453 200 T N 4.579 119.309 114.554 0.295 0.000 2.855 200 T HA 0.230 4.580 4.350 -0.000 0.000 0.281 200 T C -0.594 174.173 174.700 0.113 0.000 1.007 200 T CA -0.371 61.848 62.100 0.198 0.000 1.009 200 T CB 1.831 70.762 68.868 0.106 0.000 0.983 200 T HN 0.584 nan 8.240 nan 0.000 0.455 201 c N 3.624 122.166 118.600 -0.097 0.000 2.388 201 c HA 0.533 5.103 4.570 -0.000 0.000 0.362 201 c C -0.131 173.759 174.090 -0.333 0.000 1.266 201 c CA -0.658 55.360 56.329 -0.518 0.000 2.028 201 c CB -1.283 40.885 42.510 -0.571 0.000 2.440 201 c HN 0.945 nan 8.230 nan 0.000 0.547 202 N N 3.853 122.321 118.700 -0.387 0.000 2.524 202 N HA 0.539 5.279 4.740 -0.000 0.000 0.261 202 N C -1.413 173.952 175.510 -0.241 0.000 0.998 202 N CA -0.491 52.419 53.050 -0.234 0.000 0.915 202 N CB 1.788 40.179 38.487 -0.160 0.000 1.187 202 N HN 0.441 nan 8.380 nan 0.000 0.507 203 V N 1.354 121.149 119.914 -0.199 0.000 2.495 203 V HA 0.820 4.940 4.120 -0.000 0.000 0.298 203 V C -0.298 175.715 176.094 -0.135 0.000 1.031 203 V CA -0.704 61.483 62.300 -0.189 0.000 0.871 203 V CB 1.409 33.103 31.823 -0.215 0.000 0.988 203 V HN 0.731 nan 8.190 nan 0.000 0.432 204 A N 3.044 125.793 122.820 -0.118 0.000 2.355 204 A HA 0.734 5.054 4.320 -0.000 0.000 0.317 204 A C -0.694 176.867 177.584 -0.037 0.000 1.094 204 A CA -0.488 51.506 52.037 -0.073 0.000 0.764 204 A CB 1.022 19.979 19.000 -0.070 0.000 1.230 204 A HN 0.979 nan 8.150 nan 0.000 0.448 205 H N 4.158 123.153 119.070 -0.125 0.000 2.716 205 H HA 0.270 4.826 4.556 -0.000 0.000 0.260 205 H C -2.299 172.991 175.328 -0.064 0.000 1.280 205 H CA -1.707 54.272 56.048 -0.115 0.000 1.506 205 H CB 1.510 31.201 29.762 -0.118 0.000 1.514 205 H HN 0.368 nan 8.280 nan 0.000 0.502 206 P HA -0.209 nan 4.420 nan 0.000 0.218 206 P C 1.395 178.529 177.300 -0.278 0.000 1.152 206 P CA 2.087 65.052 63.100 -0.225 0.000 0.857 206 P CB 0.223 31.814 31.700 -0.182 0.000 0.787 207 A N -0.130 122.385 122.820 -0.509 0.000 1.877 207 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 207 A C 2.250 179.741 177.584 -0.155 0.000 1.186 207 A CA 2.390 54.225 52.037 -0.336 0.000 0.620 207 A CB -1.466 17.313 19.000 -0.369 0.000 0.822 207 A HN 0.364 nan 8.150 nan 0.000 0.443 208 S N -1.464 114.174 115.700 -0.104 0.000 2.593 208 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 208 S C 0.549 175.180 174.600 0.051 0.000 0.966 208 S CA 0.730 58.996 58.200 0.110 0.000 0.914 208 S CB -0.477 62.922 63.200 0.331 0.000 0.776 208 S HN 0.884 nan 8.310 nan 0.000 0.523 209 S N 1.374 117.066 115.700 -0.014 0.000 3.711 209 S HA -0.117 4.353 4.470 -0.000 0.000 0.374 209 S C 0.185 174.789 174.600 0.007 0.000 0.969 209 S CA 0.807 58.998 58.200 -0.014 0.000 1.198 209 S CB -2.555 60.639 63.200 -0.009 0.000 0.903 209 S HN 1.167 nan 8.310 nan 0.000 0.493 210 T N -1.566 113.000 114.554 0.020 0.000 2.876 210 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 210 T C -0.979 173.717 174.700 -0.006 0.000 1.014 210 T CA -0.993 61.118 62.100 0.018 0.000 0.986 210 T CB 2.154 71.047 68.868 0.041 0.000 1.021 210 T HN 0.236 nan 8.240 nan 0.000 0.458 211 K N 2.338 122.724 120.400 -0.023 0.000 2.690 211 K HA 0.544 4.864 4.320 -0.000 0.000 0.243 211 K C -1.422 175.149 176.600 -0.047 0.000 0.982 211 K CA -0.705 55.558 56.287 -0.040 0.000 0.955 211 K CB 2.277 34.755 32.500 -0.037 0.000 1.185 211 K HN 0.506 nan 8.250 nan 0.000 0.467 212 V N 2.255 122.128 119.914 -0.068 0.000 2.483 212 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 212 V C -0.460 175.585 176.094 -0.083 0.000 1.035 212 V CA -0.803 61.454 62.300 -0.072 0.000 0.896 212 V CB 1.819 33.588 31.823 -0.090 0.000 0.986 212 V HN 0.614 nan 8.190 nan 0.000 0.447 213 D N 3.861 124.225 120.400 -0.059 0.000 2.278 213 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 213 D C -0.443 175.836 176.300 -0.035 0.000 1.052 213 D CA -0.510 53.458 54.000 -0.054 0.000 0.834 213 D CB 1.976 42.760 40.800 -0.027 0.000 1.194 213 D HN 0.289 nan 8.370 nan 0.000 0.481 214 K N 1.941 122.318 120.400 -0.039 0.000 2.616 214 K HA 0.200 4.520 4.320 -0.000 0.000 0.241 214 K C -0.222 176.412 176.600 0.058 0.000 0.961 214 K CA -0.602 55.689 56.287 0.006 0.000 0.942 214 K CB 2.480 34.976 32.500 -0.007 0.000 1.153 214 K HN 0.285 nan 8.250 nan 0.000 0.452 215 K N 3.839 124.294 120.400 0.092 0.000 2.368 215 K HA 0.138 4.458 4.320 -0.000 0.000 0.282 215 K C 0.077 176.799 176.600 0.203 0.000 1.035 215 K CA -0.434 55.944 56.287 0.151 0.000 0.973 215 K CB 0.507 33.084 32.500 0.128 0.000 0.957 215 K HN 0.371 nan 8.250 nan 0.000 0.474 216 I N 5.320 126.067 120.570 0.295 0.000 2.406 216 I HA 0.065 4.235 4.170 -0.000 0.000 0.293 216 I C 0.399 176.813 176.117 0.495 0.000 1.101 216 I CA 0.268 61.777 61.300 0.348 0.000 1.334 216 I CB 0.305 38.472 38.000 0.278 0.000 1.421 216 I HN 0.619 nan 8.210 nan 0.000 0.513 217 E N 7.973 128.387 120.200 0.356 0.000 2.214 217 E HA 0.457 4.807 4.350 -0.000 0.000 0.274 217 E C -2.223 174.582 176.600 0.343 0.000 0.977 217 E CA -1.816 54.752 56.400 0.279 0.000 0.827 217 E CB 1.225 31.014 29.700 0.149 0.000 1.130 217 E HN 0.275 nan 8.360 nan 0.000 0.394 218 P HA 0.145 nan 4.420 nan 0.000 0.271 218 P C -0.402 176.983 177.300 0.143 0.000 1.218 218 P CA -0.120 63.113 63.100 0.222 0.000 0.780 218 P CB 0.568 32.245 31.700 -0.038 0.000 0.901 219 R N 1.234 121.822 120.500 0.148 0.000 2.442 219 R HA 0.459 4.799 4.340 -0.000 0.000 0.291 219 R C 1.010 177.346 176.300 0.060 0.000 1.069 219 R CA -0.111 56.044 56.100 0.093 0.000 1.022 219 R CB 0.361 30.713 30.300 0.086 0.000 0.976 219 R HN 0.598 nan 8.270 nan 0.000 0.443 220 G N 2.990 111.816 108.800 0.043 0.000 2.557 220 G HA2 0.450 4.410 3.960 -0.000 0.000 0.302 220 G HA3 0.450 4.410 3.960 -0.000 0.000 0.302 220 G C -1.714 173.200 174.900 0.024 0.000 1.311 220 G CA -0.925 44.191 45.100 0.027 0.000 1.030 220 G HN 0.411 nan 8.290 nan 0.000 0.509 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.014 0.000 0.800 221 P CB 0.000 31.706 31.700 0.010 0.000 0.726