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 1guz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVIITAGLX XXXXXXXXXL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NCKML 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 5.635 126.048 120.400 0.022 0.000 2.394 2 K HA 0.785 5.105 4.320 0.000 0.000 0.260 2 K C -1.637 174.976 176.600 0.022 0.000 0.967 2 K CA -0.455 55.844 56.287 0.021 0.000 0.855 2 K CB 1.045 33.558 32.500 0.022 0.000 1.101 2 K HN 0.842 nan 8.250 nan 0.000 0.433 3 I N 2.858 123.439 120.570 0.019 0.000 2.441 3 I HA 0.262 4.432 4.170 0.000 0.000 0.295 3 I C -0.342 175.784 176.117 0.015 0.000 0.994 3 I CA -0.815 60.497 61.300 0.019 0.000 1.144 3 I CB 2.339 40.349 38.000 0.015 0.000 1.314 3 I HN 0.536 nan 8.210 nan 0.000 0.445 4 T N 5.216 119.781 114.554 0.020 0.000 2.792 4 T HA 0.458 4.808 4.350 0.000 0.000 0.280 4 T C -0.456 174.251 174.700 0.013 0.000 0.990 4 T CA -0.417 61.689 62.100 0.009 0.000 0.960 4 T CB 1.759 70.636 68.868 0.015 0.000 0.939 4 T HN 0.166 nan 8.240 nan 0.000 0.439 5 V N 5.316 125.230 119.914 -0.000 0.000 2.370 5 V HA 0.434 4.554 4.120 0.000 0.000 0.283 5 V C -0.252 175.836 176.094 -0.011 0.000 1.023 5 V CA -0.920 61.383 62.300 0.004 0.000 0.857 5 V CB 1.292 33.119 31.823 0.006 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.443 6 I N 4.266 124.840 120.570 0.007 0.000 2.315 6 I HA 0.671 4.841 4.170 0.000 0.000 0.291 6 I C 0.761 176.879 176.117 0.001 0.000 1.006 6 I CA 0.152 61.454 61.300 0.002 0.000 1.265 6 I CB 0.552 38.586 38.000 0.057 0.000 1.387 6 I HN 0.890 nan 8.210 nan 0.000 0.475 7 G N 4.768 113.557 108.800 -0.019 0.000 3.373 7 G HA2 0.120 4.080 3.960 0.000 0.000 0.685 7 G HA3 0.120 4.080 3.960 0.000 0.000 0.685 7 G C -0.066 174.813 174.900 -0.035 0.000 1.166 7 G CA -0.324 44.763 45.100 -0.021 0.000 1.063 7 G HN 0.952 nan 8.290 nan 0.000 0.481 8 A N 1.668 124.460 122.820 -0.047 0.000 2.640 8 A HA 0.740 5.060 4.320 0.000 0.000 0.282 8 A C 1.555 179.090 177.584 -0.081 0.000 1.357 8 A CA 1.241 53.243 52.037 -0.057 0.000 0.946 8 A CB -0.199 18.768 19.000 -0.055 0.000 1.065 8 A HN 1.991 nan 8.150 nan 0.000 0.541 9 G N -0.390 108.356 108.800 -0.090 0.000 2.504 9 G HA2 0.176 4.137 3.960 0.000 0.000 0.257 9 G HA3 0.176 4.137 3.960 0.000 0.000 0.257 9 G C 0.766 175.537 174.900 -0.215 0.000 1.451 9 G CA -0.151 44.868 45.100 -0.134 0.000 1.059 9 G HN 0.291 nan 8.290 nan 0.000 0.550 10 N N -0.335 118.165 118.700 -0.333 0.000 2.043 10 N HA -0.176 4.564 4.740 0.000 0.000 0.193 10 N C 2.521 177.792 175.510 -0.398 0.000 1.037 10 N CA 2.048 54.705 53.050 -0.656 0.000 0.851 10 N CB -0.695 37.163 38.487 -1.048 0.000 1.027 10 N HN 0.352 nan 8.380 nan 0.000 0.422 11 V N -1.148 118.678 119.914 -0.146 0.000 2.323 11 V HA 0.093 4.213 4.120 0.000 0.000 0.244 11 V C 2.326 178.418 176.094 -0.003 0.000 1.041 11 V CA 2.041 64.344 62.300 0.004 0.000 1.025 11 V CB -1.432 30.419 31.823 0.048 0.000 0.656 11 V HN 0.181 nan 8.190 nan 0.000 0.451 12 G N 0.152 108.935 108.800 -0.029 0.000 2.446 12 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 12 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 12 G C 1.731 176.628 174.900 -0.005 0.000 1.168 12 G CA 1.457 46.550 45.100 -0.012 0.000 0.771 12 G HN 0.919 nan 8.290 nan 0.000 0.551 13 A N 0.035 122.833 122.820 -0.036 0.000 1.897 13 A HA 0.057 4.377 4.320 0.000 0.000 0.215 13 A C 2.522 180.141 177.584 0.058 0.000 1.181 13 A CA 2.295 54.326 52.037 -0.011 0.000 0.620 13 A CB -0.838 18.121 19.000 -0.068 0.000 0.821 13 A HN 0.282 nan 8.150 nan 0.000 0.443 14 T N 0.003 114.584 114.554 0.044 0.000 2.746 14 T HA -0.126 4.224 4.350 0.000 0.000 0.267 14 T C 1.995 176.800 174.700 0.176 0.000 1.039 14 T CA 1.990 64.188 62.100 0.163 0.000 1.142 14 T CB -0.505 68.472 68.868 0.182 0.000 0.866 14 T HN 0.556 nan 8.240 nan 0.000 0.444 15 T N 1.979 116.596 114.554 0.105 0.000 2.701 15 T HA -0.008 4.342 4.350 0.000 0.000 0.263 15 T C 2.441 177.178 174.700 0.062 0.000 1.040 15 T CA 1.171 63.316 62.100 0.076 0.000 1.147 15 T CB -0.621 68.279 68.868 0.052 0.000 0.865 15 T HN 0.428 nan 8.240 nan 0.000 0.426 16 A N 1.290 124.152 122.820 0.071 0.000 1.908 16 A HA -0.098 4.222 4.320 0.000 0.000 0.218 16 A C 2.033 179.673 177.584 0.093 0.000 1.181 16 A CA 1.587 53.663 52.037 0.066 0.000 0.627 16 A CB -1.038 18.003 19.000 0.068 0.000 0.818 16 A HN 0.454 nan 8.150 nan 0.000 0.445 17 F N 0.527 120.463 119.950 -0.023 0.000 2.134 17 F HA -0.133 4.394 4.527 0.000 0.000 0.299 17 F C 2.333 178.070 175.800 -0.104 0.000 1.097 17 F CA 1.856 59.830 58.000 -0.044 0.000 1.264 17 F CB -0.431 38.579 39.000 0.017 0.000 1.001 17 F HN 0.231 nan 8.300 nan 0.000 0.479 18 R N -0.288 120.114 120.500 -0.162 0.000 2.075 18 R HA -0.147 4.193 4.340 0.000 0.000 0.232 18 R C 2.178 178.321 176.300 -0.261 0.000 1.126 18 R CA 1.352 57.294 56.100 -0.262 0.000 0.963 18 R CB -0.542 29.716 30.300 -0.069 0.000 0.858 18 R HN 0.304 nan 8.270 nan 0.000 0.435 19 L N 0.739 121.868 121.223 -0.157 0.000 2.046 19 L HA -0.097 4.243 4.340 0.000 0.000 0.208 19 L C 2.397 179.139 176.870 -0.214 0.000 1.077 19 L CA 2.071 56.831 54.840 -0.133 0.000 0.747 19 L CB -1.017 41.006 42.059 -0.060 0.000 0.896 19 L HN 0.279 nan 8.230 nan 0.000 0.432 20 A N -0.228 122.416 122.820 -0.293 0.000 1.877 20 A HA -0.222 4.099 4.320 0.000 0.000 0.216 20 A C 2.108 179.161 177.584 -0.886 0.000 1.186 20 A CA 1.719 53.489 52.037 -0.446 0.000 0.620 20 A CB -0.569 18.209 19.000 -0.369 0.000 0.822 20 A HN 0.664 nan 8.150 nan 0.000 0.443 21 E N -0.181 119.368 120.200 -1.086 0.000 2.285 21 E HA -0.104 4.246 4.350 0.000 0.000 0.194 21 E C 1.535 177.903 176.600 -0.386 0.000 0.997 21 E CA 1.006 56.816 56.400 -0.983 0.000 0.845 21 E CB -0.245 28.980 29.700 -0.791 0.000 0.782 21 E HN 0.566 nan 8.360 nan 0.000 0.491 22 K N 0.525 120.742 120.400 -0.306 0.000 2.432 22 K HA -0.026 4.294 4.320 0.000 0.000 0.196 22 K C 0.080 176.619 176.600 -0.102 0.000 1.038 22 K CA 0.379 56.571 56.287 -0.158 0.000 0.986 22 K CB 0.036 32.458 32.500 -0.130 0.000 0.782 22 K HN 0.127 nan 8.250 nan 0.000 0.485 23 Q N -0.102 119.626 119.800 -0.120 0.000 2.453 23 Q HA -0.201 4.139 4.340 0.000 0.000 0.294 23 Q C 0.309 176.293 176.000 -0.025 0.000 1.295 23 Q CA 0.135 55.914 55.803 -0.040 0.000 0.853 23 Q CB -1.883 26.864 28.738 0.014 0.000 1.193 23 Q HN 0.385 nan 8.270 nan 0.000 0.461 24 L N -1.161 120.037 121.223 -0.041 0.000 2.558 24 L HA 0.288 4.628 4.340 0.000 0.000 0.225 24 L C 0.795 177.660 176.870 -0.007 0.000 1.128 24 L CA 0.618 55.444 54.840 -0.022 0.000 0.868 24 L CB 0.326 42.368 42.059 -0.029 0.000 1.006 24 L HN 0.382 nan 8.230 nan 0.000 0.454 25 A N -0.855 121.963 122.820 -0.003 0.000 2.520 25 A HA 0.396 4.717 4.320 0.000 0.000 0.298 25 A C 0.542 178.143 177.584 0.028 0.000 1.051 25 A CA -0.630 51.414 52.037 0.012 0.000 0.690 25 A CB 1.407 20.412 19.000 0.010 0.000 1.281 25 A HN 0.003 nan 8.150 nan 0.000 0.402 26 R N 0.417 120.938 120.500 0.034 0.000 2.093 26 R HA 0.019 4.359 4.340 0.000 0.000 0.224 26 R C -0.403 175.928 176.300 0.051 0.000 1.101 26 R CA 1.270 57.399 56.100 0.048 0.000 0.979 26 R CB 0.210 30.534 30.300 0.040 0.000 0.877 26 R HN 0.827 nan 8.270 nan 0.000 0.441 27 E N 0.728 120.949 120.200 0.035 0.000 2.210 27 E HA 0.294 4.644 4.350 0.000 0.000 0.266 27 E C -1.602 175.012 176.600 0.023 0.000 0.883 27 E CA -0.662 55.755 56.400 0.028 0.000 0.761 27 E CB 2.207 31.916 29.700 0.016 0.000 1.156 27 E HN -0.073 nan 8.360 nan 0.000 0.412 28 L N 3.463 124.701 121.223 0.025 0.000 2.406 28 L HA 0.458 4.798 4.340 0.000 0.000 0.272 28 L C -1.597 175.278 176.870 0.009 0.000 0.980 28 L CA -0.933 53.919 54.840 0.020 0.000 0.831 28 L CB 1.945 44.023 42.059 0.031 0.000 1.253 28 L HN 0.410 nan 8.230 nan 0.000 0.406 29 V N 6.713 126.623 119.914 -0.007 0.000 2.409 29 V HA 0.556 4.676 4.120 0.000 0.000 0.291 29 V C -1.150 174.922 176.094 -0.037 0.000 1.020 29 V CA -0.501 61.782 62.300 -0.029 0.000 0.848 29 V CB 1.724 33.518 31.823 -0.049 0.000 0.990 29 V HN 0.739 nan 8.190 nan 0.000 0.430 30 L N 7.254 128.454 121.223 -0.039 0.000 2.257 30 L HA 0.573 4.913 4.340 0.000 0.000 0.290 30 L C -0.541 176.278 176.870 -0.085 0.000 1.044 30 L CA -0.407 54.406 54.840 -0.045 0.000 0.810 30 L CB 1.448 43.493 42.059 -0.023 0.000 1.193 30 L HN 0.704 nan 8.230 nan 0.000 0.425 31 L N 4.635 125.789 121.223 -0.114 0.000 2.362 31 L HA 0.626 4.966 4.340 0.000 0.000 0.271 31 L C -1.182 175.607 176.870 -0.135 0.000 1.002 31 L CA -0.284 54.450 54.840 -0.177 0.000 0.818 31 L CB 2.001 43.859 42.059 -0.335 0.000 1.298 31 L HN 0.551 nan 8.230 nan 0.000 0.420 32 D N 1.832 122.158 120.400 -0.124 0.000 2.596 32 D HA 0.125 4.765 4.640 0.000 0.000 0.262 32 D C -0.276 175.988 176.300 -0.060 0.000 1.210 32 D CA -0.441 53.515 54.000 -0.074 0.000 0.873 32 D CB 2.876 43.642 40.800 -0.056 0.000 1.408 32 D HN 0.384 nan 8.370 nan 0.000 0.441 33 V N 1.627 121.528 119.914 -0.022 0.000 2.878 33 V HA 0.115 4.236 4.120 0.000 0.000 0.250 33 V C 0.811 176.899 176.094 -0.011 0.000 1.075 33 V CA 0.725 63.025 62.300 -0.001 0.000 1.096 33 V CB 0.539 32.376 31.823 0.023 0.000 0.724 33 V HN 0.344 nan 8.190 nan 0.000 0.467 34 V N 1.993 121.896 119.914 -0.019 0.000 2.583 34 V HA 0.301 4.421 4.120 0.000 0.000 0.287 34 V C 0.340 176.417 176.094 -0.027 0.000 1.051 34 V CA -0.477 61.811 62.300 -0.021 0.000 1.010 34 V CB 1.308 33.117 31.823 -0.023 0.000 0.988 34 V HN 0.550 nan 8.190 nan 0.000 0.478 35 E N 4.627 124.813 120.200 -0.023 0.000 2.383 35 E HA 0.356 4.706 4.350 0.000 0.000 0.264 35 E C 1.045 177.629 176.600 -0.026 0.000 1.050 35 E CA 0.895 57.280 56.400 -0.025 0.000 0.896 35 E CB 1.236 30.924 29.700 -0.019 0.000 0.982 35 E HN 1.171 nan 8.360 nan 0.000 0.424 36 G N 5.084 113.867 108.800 -0.029 0.000 2.708 36 G HA2 -0.366 3.594 3.960 0.000 0.000 0.229 36 G HA3 -0.366 3.594 3.960 0.000 0.000 0.229 36 G C 1.363 176.245 174.900 -0.030 0.000 1.236 36 G CA 0.423 45.507 45.100 -0.027 0.000 0.749 36 G HN 0.583 nan 8.290 nan 0.000 0.515 37 I N 2.747 123.297 120.570 -0.034 0.000 2.091 37 I HA -0.167 4.003 4.170 0.000 0.000 0.239 37 I C 0.727 176.820 176.117 -0.040 0.000 1.061 37 I CA 2.408 63.684 61.300 -0.039 0.000 1.317 37 I CB -1.271 36.703 38.000 -0.044 0.000 1.031 37 I HN 0.321 nan 8.210 nan 0.000 0.401 38 P HA -0.160 nan 4.420 nan 0.000 0.216 38 P C 1.411 178.691 177.300 -0.033 0.000 1.153 38 P CA 1.564 64.638 63.100 -0.043 0.000 0.848 38 P CB -0.035 31.630 31.700 -0.058 0.000 0.787 39 Q N 0.085 119.864 119.800 -0.034 0.000 2.084 39 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 39 Q C 2.566 178.557 176.000 -0.014 0.000 0.978 39 Q CA 2.142 57.929 55.803 -0.027 0.000 0.844 39 Q CB -1.516 27.205 28.738 -0.029 0.000 0.898 39 Q HN 0.300 nan 8.270 nan 0.000 0.426 40 G N 0.618 109.408 108.800 -0.018 0.000 2.404 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 40 G C 1.226 176.120 174.900 -0.011 0.000 1.174 40 G CA 0.606 45.698 45.100 -0.013 0.000 0.780 40 G HN 0.214 nan 8.290 nan 0.000 0.537 41 K N 0.576 120.964 120.400 -0.021 0.000 2.057 41 K HA 0.056 4.376 4.320 0.000 0.000 0.206 41 K C 2.937 179.542 176.600 0.009 0.000 1.050 41 K CA 0.935 57.207 56.287 -0.025 0.000 0.935 41 K CB -0.208 32.268 32.500 -0.040 0.000 0.715 41 K HN 0.259 nan 8.250 nan 0.000 0.439 42 A N 1.660 124.495 122.820 0.024 0.000 1.933 42 A HA -0.144 4.176 4.320 0.000 0.000 0.218 42 A C 2.093 179.745 177.584 0.113 0.000 1.175 42 A CA 1.102 53.179 52.037 0.066 0.000 0.628 42 A CB -0.550 18.470 19.000 0.033 0.000 0.814 42 A HN 0.220 nan 8.150 nan 0.000 0.444 43 L N -0.642 120.627 121.223 0.078 0.000 2.056 43 L HA -0.174 4.166 4.340 0.000 0.000 0.207 43 L C 2.393 179.339 176.870 0.126 0.000 1.078 43 L CA 2.098 57.005 54.840 0.113 0.000 0.749 43 L CB -0.427 41.669 42.059 0.062 0.000 0.901 43 L HN 0.443 nan 8.230 nan 0.000 0.433 44 D N -0.026 120.411 120.400 0.061 0.000 2.104 44 D HA -0.257 4.384 4.640 0.000 0.000 0.194 44 D C 2.268 178.599 176.300 0.052 0.000 0.994 44 D CA 1.744 55.758 54.000 0.022 0.000 0.830 44 D CB -0.018 40.759 40.800 -0.037 0.000 0.959 44 D HN 0.220 nan 8.370 nan 0.000 0.452 45 M N -1.057 118.599 119.600 0.094 0.000 2.065 45 M HA -0.199 4.281 4.480 0.000 0.000 0.259 45 M C 2.202 178.749 176.300 0.412 0.000 1.071 45 M CA 1.484 56.938 55.300 0.256 0.000 1.109 45 M CB -0.599 32.199 32.600 0.330 0.000 1.313 45 M HN 0.105 nan 8.290 nan 0.000 0.408 46 Y N 1.557 121.995 120.300 0.230 0.000 2.151 46 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 46 Y C 1.990 177.933 175.900 0.071 0.000 1.166 46 Y CA 1.922 60.136 58.100 0.189 0.000 1.163 46 Y CB -0.364 38.161 38.460 0.109 0.000 0.974 46 Y HN 0.301 nan 8.280 nan 0.000 0.511 47 E N -1.075 119.142 120.200 0.028 0.000 2.401 47 E HA -0.136 4.214 4.350 0.000 0.000 0.199 47 E C 2.037 178.565 176.600 -0.120 0.000 1.023 47 E CA 0.937 57.285 56.400 -0.086 0.000 0.859 47 E CB -0.125 29.581 29.700 0.009 0.000 0.780 47 E HN 0.369 nan 8.360 nan 0.000 0.523 48 S N 0.209 115.893 115.700 -0.027 0.000 2.496 48 S HA -0.006 4.465 4.470 0.000 0.000 0.224 48 S C 1.968 176.420 174.600 -0.247 0.000 0.996 48 S CA 0.488 58.714 58.200 0.043 0.000 0.927 48 S CB 0.134 63.569 63.200 0.393 0.000 0.774 48 S HN 0.470 nan 8.310 nan 0.000 0.524 49 G N 2.970 111.324 108.800 -0.744 0.000 2.469 49 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 49 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 49 G C -0.907 173.528 174.900 -0.775 0.000 1.136 49 G CA 0.789 44.981 45.100 -1.515 0.000 0.759 49 G HN 0.431 nan 8.290 nan 0.000 0.562 50 P HA 0.006 nan 4.420 nan 0.000 0.220 50 P C 1.826 179.011 177.300 -0.191 0.000 1.148 50 P CA 0.644 63.578 63.100 -0.276 0.000 0.803 50 P CB 0.112 31.691 31.700 -0.202 0.000 0.782 51 V N -0.976 118.838 119.914 -0.168 0.000 2.575 51 V HA 0.080 4.200 4.120 0.000 0.000 0.242 51 V C 2.355 178.433 176.094 -0.026 0.000 1.045 51 V CA 1.963 64.223 62.300 -0.068 0.000 1.065 51 V CB -1.468 30.345 31.823 -0.017 0.000 0.717 51 V HN 0.089 nan 8.190 nan 0.000 0.467 52 G N -0.523 108.269 108.800 -0.013 0.000 2.848 52 G HA2 0.044 4.004 3.960 0.000 0.000 0.208 52 G HA3 0.044 4.004 3.960 0.000 0.000 0.208 52 G C 0.837 175.825 174.900 0.147 0.000 1.152 52 G CA -0.078 45.126 45.100 0.173 0.000 0.789 52 G HN 0.458 nan 8.290 nan 0.000 0.531 53 L N -0.787 120.395 121.223 -0.068 0.000 3.597 53 L HA -0.165 4.175 4.340 0.000 0.000 0.440 53 L C -0.245 176.650 176.870 0.042 0.000 1.277 53 L CA -0.027 54.783 54.840 -0.050 0.000 0.852 53 L CB -2.123 39.941 42.059 0.010 0.000 1.708 53 L HN 0.447 nan 8.230 nan 0.000 0.885 54 F N -3.343 116.585 119.950 -0.037 0.000 2.588 54 F HA 0.680 5.207 4.527 0.000 0.000 0.314 54 F C 0.562 176.352 175.800 -0.017 0.000 1.069 54 F CA -1.161 56.825 58.000 -0.023 0.000 0.931 54 F CB 0.901 39.886 39.000 -0.026 0.000 1.260 54 F HN -0.181 nan 8.300 nan 0.000 0.465 55 D N 0.604 121.129 120.400 0.208 0.000 2.479 55 D HA 0.064 4.704 4.640 0.000 0.000 0.218 55 D C -0.169 176.319 176.300 0.313 0.000 1.177 55 D CA 0.220 54.318 54.000 0.163 0.000 0.830 55 D CB 0.780 41.641 40.800 0.103 0.000 1.014 55 D HN 0.596 nan 8.370 nan 0.000 0.503 56 T N 2.248 117.053 114.554 0.419 0.000 2.891 56 T HA -0.050 4.300 4.350 0.000 0.000 0.296 56 T C 0.683 175.604 174.700 0.368 0.000 1.025 56 T CA 0.201 62.494 62.100 0.321 0.000 1.149 56 T CB 0.797 69.809 68.868 0.241 0.000 1.007 56 T HN -0.222 nan 8.240 nan 0.000 0.528 57 K N 4.059 124.581 120.400 0.204 0.000 2.220 57 K HA 0.264 4.584 4.320 0.000 0.000 0.283 57 K C -0.523 176.116 176.600 0.064 0.000 1.098 57 K CA -0.230 56.111 56.287 0.090 0.000 0.928 57 K CB 0.132 32.638 32.500 0.009 0.000 1.214 57 K HN 0.348 nan 8.250 nan 0.000 0.442 58 V N 3.199 123.183 119.914 0.117 0.000 2.383 58 V HA 0.324 4.444 4.120 0.000 0.000 0.275 58 V C 0.471 176.568 176.094 0.006 0.000 1.036 58 V CA -0.705 61.656 62.300 0.101 0.000 0.889 58 V CB 1.061 33.013 31.823 0.216 0.000 0.985 58 V HN 0.757 nan 8.190 nan 0.000 0.459 59 T N 1.539 116.083 114.554 -0.017 0.000 2.893 59 T HA 0.786 5.136 4.350 0.000 0.000 0.291 59 T C 0.023 174.701 174.700 -0.036 0.000 1.028 59 T CA -0.500 61.572 62.100 -0.047 0.000 0.995 59 T CB 1.938 70.763 68.868 -0.072 0.000 1.051 59 T HN 0.850 nan 8.240 nan 0.000 0.470 60 G N 0.101 108.877 108.800 -0.040 0.000 2.410 60 G HA2 0.624 4.584 3.960 0.000 0.000 0.330 60 G HA3 0.624 4.584 3.960 0.000 0.000 0.330 60 G C -0.835 174.025 174.900 -0.067 0.000 1.142 60 G CA -0.647 44.425 45.100 -0.047 0.000 0.902 60 G HN 1.013 nan 8.290 nan 0.000 0.491 61 S N -0.351 115.296 115.700 -0.088 0.000 2.611 61 S HA 0.446 4.916 4.470 0.000 0.000 0.268 61 S C -0.633 173.886 174.600 -0.134 0.000 1.156 61 S CA -0.815 57.320 58.200 -0.107 0.000 0.817 61 S CB 1.476 64.601 63.200 -0.125 0.000 1.122 61 S HN 0.444 nan 8.310 nan 0.000 0.466 62 N N 1.375 120.000 118.700 -0.126 0.000 2.160 62 N HA 0.195 4.935 4.740 0.000 0.000 0.226 62 N C -1.477 173.954 175.510 -0.133 0.000 1.256 62 N CA -0.072 52.903 53.050 -0.125 0.000 0.890 62 N CB 0.781 39.228 38.487 -0.066 0.000 1.116 62 N HN 0.604 nan 8.380 nan 0.000 0.517 63 D N -0.223 120.081 120.400 -0.160 0.000 2.440 63 D HA 0.156 4.796 4.640 0.000 0.000 0.239 63 D C 0.553 176.720 176.300 -0.221 0.000 1.084 63 D CA -0.615 53.309 54.000 -0.127 0.000 0.843 63 D CB 0.734 41.484 40.800 -0.083 0.000 1.097 63 D HN -0.048 nan 8.370 nan 0.000 0.531 64 Y N 2.322 122.507 120.300 -0.192 0.000 2.465 64 Y HA -0.144 4.406 4.550 0.000 0.000 0.289 64 Y C 2.311 177.814 175.900 -0.663 0.000 1.150 64 Y CA 1.216 59.118 58.100 -0.331 0.000 1.293 64 Y CB 0.019 38.327 38.460 -0.253 0.000 0.977 64 Y HN 0.608 nan 8.280 nan 0.000 0.556 65 A N -0.235 122.316 122.820 -0.448 0.000 2.019 65 A HA -0.177 4.143 4.320 0.000 0.000 0.219 65 A C 1.813 179.290 177.584 -0.179 0.000 1.164 65 A CA 1.809 53.626 52.037 -0.366 0.000 0.644 65 A CB -0.408 18.522 19.000 -0.115 0.000 0.805 65 A HN 0.337 nan 8.150 nan 0.000 0.449 66 D N -0.512 119.792 120.400 -0.160 0.000 2.348 66 D HA -0.071 4.569 4.640 0.000 0.000 0.216 66 D C 1.771 178.020 176.300 -0.084 0.000 0.970 66 D CA 1.613 55.550 54.000 -0.105 0.000 0.889 66 D CB -0.138 40.596 40.800 -0.111 0.000 0.912 66 D HN 0.659 nan 8.370 nan 0.000 0.524 67 T N -2.224 112.274 114.554 -0.093 0.000 3.086 67 T HA 0.365 4.715 4.350 0.000 0.000 0.250 67 T C 0.988 175.717 174.700 0.047 0.000 1.074 67 T CA -0.166 61.922 62.100 -0.019 0.000 0.988 67 T CB 0.187 69.066 68.868 0.019 0.000 0.988 67 T HN 0.046 nan 8.240 nan 0.000 0.530 68 A N 2.528 125.379 122.820 0.052 0.000 2.609 68 A HA 0.188 4.508 4.320 0.000 0.000 0.232 68 A C 0.881 178.512 177.584 0.078 0.000 1.041 68 A CA 0.150 52.255 52.037 0.115 0.000 0.753 68 A CB -0.612 18.453 19.000 0.109 0.000 0.966 68 A HN 0.622 nan 8.150 nan 0.000 0.510 69 N N 0.305 119.055 118.700 0.083 0.000 2.725 69 N HA -0.141 4.599 4.740 0.000 0.000 0.251 69 N C -0.343 175.197 175.510 0.050 0.000 1.031 69 N CA 1.316 54.401 53.050 0.058 0.000 0.720 69 N CB -1.520 36.994 38.487 0.045 0.000 0.930 69 N HN 0.608 nan 8.380 nan 0.000 0.543 70 S N 0.113 115.848 115.700 0.057 0.000 2.565 70 S HA 0.158 4.628 4.470 0.000 0.000 0.274 70 S C 1.193 175.821 174.600 0.045 0.000 1.309 70 S CA -0.698 57.530 58.200 0.048 0.000 1.043 70 S CB 1.340 64.572 63.200 0.054 0.000 0.939 70 S HN 0.133 nan 8.310 nan 0.000 0.504 71 D N 1.332 121.755 120.400 0.038 0.000 2.183 71 D HA 0.152 4.792 4.640 0.000 0.000 0.205 71 D C 0.260 176.584 176.300 0.040 0.000 0.962 71 D CA 1.108 55.130 54.000 0.037 0.000 0.849 71 D CB 0.343 41.161 40.800 0.030 0.000 0.978 71 D HN 0.390 nan 8.370 nan 0.000 0.488 72 I N 0.792 121.385 120.570 0.039 0.000 2.582 72 I HA 0.230 4.401 4.170 0.000 0.000 0.292 72 I C -0.989 175.155 176.117 0.044 0.000 1.066 72 I CA -0.799 60.526 61.300 0.042 0.000 1.053 72 I CB 3.234 41.255 38.000 0.035 0.000 1.241 72 I HN -0.391 nan 8.210 nan 0.000 0.421 73 V N 6.605 126.550 119.914 0.052 0.000 2.483 73 V HA 0.471 4.591 4.120 0.000 0.000 0.297 73 V C -0.252 175.874 176.094 0.053 0.000 1.027 73 V CA -0.435 61.899 62.300 0.056 0.000 0.855 73 V CB 2.041 33.907 31.823 0.073 0.000 0.995 73 V HN 0.459 nan 8.190 nan 0.000 0.424 74 I N 5.786 126.384 120.570 0.046 0.000 2.312 74 I HA 0.455 4.625 4.170 0.000 0.000 0.290 74 I C -0.387 175.757 176.117 0.044 0.000 1.008 74 I CA -0.293 61.033 61.300 0.043 0.000 1.226 74 I CB 1.443 39.465 38.000 0.036 0.000 1.371 74 I HN 0.441 nan 8.210 nan 0.000 0.468 75 I N 6.148 126.746 120.570 0.047 0.000 2.291 75 I HA 0.137 4.307 4.170 0.000 0.000 0.290 75 I C 0.978 177.118 176.117 0.039 0.000 1.050 75 I CA 0.010 61.338 61.300 0.047 0.000 1.245 75 I CB 1.058 39.087 38.000 0.048 0.000 1.405 75 I HN 0.652 nan 8.210 nan 0.000 0.478 76 T N 1.595 116.168 114.554 0.032 0.000 3.132 76 T HA 0.386 4.736 4.350 0.000 0.000 0.274 76 T C 0.566 175.277 174.700 0.018 0.000 1.011 76 T CA -0.401 61.714 62.100 0.026 0.000 0.899 76 T CB 0.297 69.176 68.868 0.018 0.000 1.089 76 T HN 0.478 nan 8.240 nan 0.000 0.543 77 A N 0.565 123.399 122.820 0.024 0.000 2.454 77 A HA 0.745 5.065 4.320 0.000 0.000 0.260 77 A C 0.785 178.381 177.584 0.020 0.000 1.106 77 A CA 0.171 52.221 52.037 0.022 0.000 0.780 77 A CB -0.383 18.639 19.000 0.037 0.000 1.044 77 A HN 1.127 nan 8.150 nan 0.000 0.498 78 G N 0.923 109.731 108.800 0.013 0.000 2.338 78 G HA2 0.446 4.406 3.960 0.000 0.000 0.295 78 G HA3 0.446 4.406 3.960 0.000 0.000 0.295 78 G C -0.679 174.225 174.900 0.007 0.000 1.461 78 G CA -0.970 44.138 45.100 0.013 0.000 0.817 78 G HN 0.715 nan 8.290 nan 0.000 0.556 91 L N 0.673 121.907 121.223 0.018 0.000 1.990 91 L HA -0.174 4.166 4.340 0.000 0.000 0.213 91 L C 2.315 179.196 176.870 0.018 0.000 1.072 91 L CA 2.644 57.496 54.840 0.020 0.000 0.755 91 L CB -0.556 41.514 42.059 0.019 0.000 0.889 91 L HN 0.363 nan 8.230 nan 0.000 0.432 92 M N -0.671 118.937 119.600 0.014 0.000 2.099 92 M HA -0.185 4.295 4.480 0.000 0.000 0.262 92 M C 2.283 178.590 176.300 0.011 0.000 1.067 92 M CA 1.743 57.051 55.300 0.012 0.000 1.124 92 M CB -0.975 31.631 32.600 0.010 0.000 1.353 92 M HN 0.297 nan 8.290 nan 0.000 0.410 93 K N 0.099 120.505 120.400 0.010 0.000 2.001 93 K HA -0.098 4.222 4.320 0.000 0.000 0.208 93 K C 1.761 178.368 176.600 0.011 0.000 1.048 93 K CA 1.444 57.736 56.287 0.009 0.000 0.932 93 K CB -0.309 32.196 32.500 0.009 0.000 0.715 93 K HN 0.459 nan 8.250 nan 0.000 0.437 94 N N 0.454 119.162 118.700 0.014 0.000 2.289 94 N HA -0.135 4.606 4.740 0.000 0.000 0.184 94 N C 1.772 177.290 175.510 0.014 0.000 1.016 94 N CA 0.561 53.621 53.050 0.015 0.000 0.872 94 N CB -0.043 38.455 38.487 0.019 0.000 0.973 94 N HN 0.198 nan 8.380 nan 0.000 0.433 95 A N 0.938 123.766 122.820 0.014 0.000 1.930 95 A HA -0.024 4.296 4.320 0.000 0.000 0.217 95 A C 2.332 179.919 177.584 0.004 0.000 1.175 95 A CA 1.708 53.752 52.037 0.011 0.000 0.627 95 A CB -1.022 17.987 19.000 0.017 0.000 0.815 95 A HN 0.380 nan 8.150 nan 0.000 0.443 96 G N -0.035 108.768 108.800 0.004 0.000 2.402 96 G HA2 -0.144 3.817 3.960 0.000 0.000 0.216 96 G HA3 -0.144 3.817 3.960 0.000 0.000 0.216 96 G C 1.533 176.433 174.900 0.000 0.000 1.162 96 G CA 1.036 46.136 45.100 -0.000 0.000 0.777 96 G HN 0.459 nan 8.290 nan 0.000 0.539 97 I N 0.373 120.947 120.570 0.007 0.000 2.113 97 I HA -0.179 3.991 4.170 0.000 0.000 0.238 97 I C 2.791 178.917 176.117 0.013 0.000 1.070 97 I CA 0.741 62.049 61.300 0.014 0.000 1.332 97 I CB -0.353 37.658 38.000 0.019 0.000 1.044 97 I HN 0.014 nan 8.210 nan 0.000 0.402 98 V N 1.075 120.995 119.914 0.010 0.000 2.469 98 V HA -0.314 3.806 4.120 0.000 0.000 0.251 98 V C 2.505 178.592 176.094 -0.011 0.000 1.064 98 V CA 1.938 64.242 62.300 0.006 0.000 1.066 98 V CB -0.764 31.060 31.823 0.002 0.000 0.667 98 V HN 0.437 nan 8.190 nan 0.000 0.461 99 K N 0.154 120.543 120.400 -0.018 0.000 2.025 99 K HA -0.235 4.085 4.320 0.000 0.000 0.207 99 K C 2.318 178.891 176.600 -0.046 0.000 1.049 99 K CA 1.766 58.031 56.287 -0.036 0.000 0.933 99 K CB -0.249 32.232 32.500 -0.033 0.000 0.714 99 K HN 0.471 nan 8.250 nan 0.000 0.438 100 E N 0.788 120.967 120.200 -0.034 0.000 2.058 100 E HA -0.161 4.189 4.350 0.000 0.000 0.194 100 E C 1.982 178.535 176.600 -0.078 0.000 0.997 100 E CA 1.520 57.891 56.400 -0.049 0.000 0.801 100 E CB -0.081 29.607 29.700 -0.020 0.000 0.746 100 E HN 0.191 nan 8.360 nan 0.000 0.450 101 V N 1.167 121.067 119.914 -0.023 0.000 2.255 101 V HA -0.277 3.843 4.120 0.000 0.000 0.247 101 V C 2.602 178.661 176.094 -0.059 0.000 1.051 101 V CA 2.332 64.637 62.300 0.008 0.000 1.018 101 V CB -1.086 30.792 31.823 0.092 0.000 0.641 101 V HN 0.335 nan 8.190 nan 0.000 0.445 102 T N -0.285 114.245 114.554 -0.040 0.000 2.684 102 T HA -0.215 4.135 4.350 0.000 0.000 0.267 102 T C 1.642 176.288 174.700 -0.091 0.000 1.036 102 T CA 1.759 63.830 62.100 -0.047 0.000 1.148 102 T CB -0.455 68.385 68.868 -0.047 0.000 0.863 102 T HN 0.498 nan 8.240 nan 0.000 0.436 103 D N 1.055 121.386 120.400 -0.115 0.000 2.178 103 D HA -0.068 4.572 4.640 0.000 0.000 0.201 103 D C 2.146 178.337 176.300 -0.182 0.000 0.980 103 D CA 0.721 54.643 54.000 -0.131 0.000 0.842 103 D CB -0.368 40.361 40.800 -0.117 0.000 0.948 103 D HN 0.279 nan 8.370 nan 0.000 0.472 104 N N 0.970 119.486 118.700 -0.306 0.000 2.135 104 N HA -0.064 4.676 4.740 0.000 0.000 0.186 104 N C 2.218 177.538 175.510 -0.316 0.000 1.027 104 N CA 0.582 53.307 53.050 -0.542 0.000 0.849 104 N CB -0.064 37.583 38.487 -1.400 0.000 1.002 104 N HN 0.371 nan 8.380 nan 0.000 0.425 105 I N -1.262 119.203 120.570 -0.175 0.000 2.226 105 I HA -0.169 4.001 4.170 0.000 0.000 0.245 105 I C 1.762 177.923 176.117 0.073 0.000 1.100 105 I CA 1.184 62.548 61.300 0.107 0.000 1.374 105 I CB -0.481 37.604 38.000 0.142 0.000 1.057 105 I HN -0.076 nan 8.210 nan 0.000 0.413 106 M N 1.530 121.123 119.600 -0.012 0.000 2.358 106 M HA -0.095 4.385 4.480 0.000 0.000 0.264 106 M C 1.981 178.238 176.300 -0.072 0.000 1.064 106 M CA 1.436 56.718 55.300 -0.031 0.000 1.093 106 M CB -1.190 31.376 32.600 -0.057 0.000 1.401 106 M HN 0.351 nan 8.290 nan 0.000 0.440 107 K N -0.943 119.382 120.400 -0.125 0.000 2.365 107 K HA -0.072 4.248 4.320 0.000 0.000 0.199 107 K C 1.133 177.420 176.600 -0.522 0.000 1.045 107 K CA 0.733 56.834 56.287 -0.311 0.000 0.962 107 K CB 0.128 32.396 32.500 -0.388 0.000 0.759 107 K HN 0.534 nan 8.250 nan 0.000 0.469 108 H N -1.802 117.274 119.070 0.009 0.000 3.360 108 H HA 0.237 4.793 4.556 0.000 0.000 0.262 108 H C -0.169 175.179 175.328 0.034 0.000 1.149 108 H CA -0.008 56.060 56.048 0.035 0.000 1.181 108 H CB 1.299 31.105 29.762 0.074 0.000 1.564 108 H HN -0.134 nan 8.280 nan 0.000 0.565 109 S N 1.652 117.419 115.700 0.111 0.000 2.707 109 S HA 0.198 4.668 4.470 0.000 0.000 0.303 109 S C 0.821 175.444 174.600 0.038 0.000 1.132 109 S CA -0.727 57.519 58.200 0.078 0.000 1.046 109 S CB 2.222 65.477 63.200 0.091 0.000 1.004 109 S HN 0.091 nan 8.310 nan 0.000 0.483 110 K N 2.106 122.522 120.400 0.027 0.000 2.167 110 K HA 0.095 4.415 4.320 0.000 0.000 0.203 110 K C 0.562 177.174 176.600 0.020 0.000 1.052 110 K CA 0.683 56.978 56.287 0.013 0.000 0.956 110 K CB -0.063 32.441 32.500 0.008 0.000 0.735 110 K HN 0.578 nan 8.250 nan 0.000 0.451 111 N N 0.972 119.690 118.700 0.030 0.000 2.664 111 N HA 0.133 4.874 4.740 0.000 0.000 0.287 111 N C -2.727 172.809 175.510 0.044 0.000 1.869 111 N CA -0.740 52.331 53.050 0.036 0.000 0.832 111 N CB 1.286 39.792 38.487 0.032 0.000 1.293 111 N HN -0.048 nan 8.380 nan 0.000 0.498 112 P HA 0.372 nan 4.420 nan 0.000 0.284 112 P C -0.453 176.884 177.300 0.061 0.000 1.292 112 P CA -0.453 62.678 63.100 0.053 0.000 0.800 112 P CB 1.914 33.648 31.700 0.057 0.000 1.188 113 I N 0.713 121.318 120.570 0.059 0.000 2.339 113 I HA 0.327 4.497 4.170 0.000 0.000 0.290 113 I C 0.242 176.400 176.117 0.068 0.000 0.994 113 I CA -0.804 60.535 61.300 0.066 0.000 1.191 113 I CB 0.907 38.940 38.000 0.056 0.000 1.343 113 I HN 0.103 nan 8.210 nan 0.000 0.458 114 I N 7.538 128.157 120.570 0.081 0.000 2.336 114 I HA 0.389 4.559 4.170 0.000 0.000 0.292 114 I C -0.320 175.843 176.117 0.076 0.000 0.991 114 I CA -0.461 60.885 61.300 0.077 0.000 1.227 114 I CB 1.384 39.433 38.000 0.081 0.000 1.366 114 I HN 0.363 nan 8.210 nan 0.000 0.466 115 I N 6.989 127.597 120.570 0.063 0.000 2.355 115 I HA 0.315 4.485 4.170 0.000 0.000 0.288 115 I C -0.362 175.787 176.117 0.055 0.000 0.999 115 I CA -0.718 60.618 61.300 0.060 0.000 1.163 115 I CB 1.663 39.694 38.000 0.052 0.000 1.316 115 I HN 0.207 nan 8.210 nan 0.000 0.454 116 V N 7.029 126.975 119.914 0.053 0.000 2.481 116 V HA 0.208 4.328 4.120 0.000 0.000 0.286 116 V C 0.735 176.859 176.094 0.050 0.000 1.042 116 V CA -0.277 62.049 62.300 0.044 0.000 0.928 116 V CB 1.776 33.615 31.823 0.026 0.000 0.986 116 V HN 0.688 nan 8.190 nan 0.000 0.462 117 V N 0.503 120.448 119.914 0.051 0.000 3.497 117 V HA 0.275 4.395 4.120 0.000 0.000 0.272 117 V C 0.773 176.906 176.094 0.064 0.000 1.474 117 V CA 0.080 62.418 62.300 0.063 0.000 1.025 117 V CB 0.487 32.347 31.823 0.062 0.000 0.820 117 V HN 0.641 nan 8.190 nan 0.000 0.437 118 S N 3.079 118.808 115.700 0.049 0.000 2.544 118 S HA 0.158 4.629 4.470 0.000 0.000 0.290 118 S C 0.198 174.829 174.600 0.052 0.000 1.276 118 S CA 0.304 58.530 58.200 0.044 0.000 1.075 118 S CB -0.578 62.642 63.200 0.033 0.000 0.849 118 S HN 0.718 nan 8.310 nan 0.000 0.494 119 N N 3.798 122.533 118.700 0.057 0.000 2.503 119 N HA 0.217 4.957 4.740 0.000 0.000 0.267 119 N C -2.478 173.062 175.510 0.049 0.000 1.214 119 N CA -1.473 51.618 53.050 0.069 0.000 0.959 119 N CB 0.513 39.043 38.487 0.071 0.000 1.142 119 N HN 0.356 nan 8.380 nan 0.000 0.455 120 P HA -0.006 nan 4.420 nan 0.000 0.276 120 P C 0.582 177.919 177.300 0.061 0.000 1.264 120 P CA -0.173 62.967 63.100 0.067 0.000 0.769 120 P CB 1.029 32.760 31.700 0.052 0.000 0.840 121 L N 4.870 126.142 121.223 0.083 0.000 1.957 121 L HA -0.266 4.074 4.340 0.000 0.000 0.228 121 L C 1.945 178.831 176.870 0.026 0.000 1.086 121 L CA 2.246 57.119 54.840 0.054 0.000 0.796 121 L CB -1.035 41.053 42.059 0.048 0.000 0.900 121 L HN 0.319 nan 8.230 nan 0.000 0.439 122 D N -0.444 119.969 120.400 0.022 0.000 2.149 122 D HA -0.261 4.379 4.640 0.000 0.000 0.194 122 D C 2.270 178.591 176.300 0.034 0.000 1.001 122 D CA 2.343 56.372 54.000 0.049 0.000 0.849 122 D CB -0.238 40.591 40.800 0.049 0.000 0.939 122 D HN 0.509 nan 8.370 nan 0.000 0.449 123 I N 0.665 121.252 120.570 0.028 0.000 2.202 123 I HA -0.237 3.933 4.170 0.000 0.000 0.242 123 I C 2.536 178.668 176.117 0.025 0.000 1.091 123 I CA 0.692 62.011 61.300 0.032 0.000 1.368 123 I CB -0.168 37.851 38.000 0.031 0.000 1.058 123 I HN -0.044 nan 8.210 nan 0.000 0.410 124 M N 0.117 119.721 119.600 0.008 0.000 2.117 124 M HA -0.152 4.328 4.480 0.000 0.000 0.262 124 M C 2.446 178.709 176.300 -0.062 0.000 1.065 124 M CA 1.856 57.152 55.300 -0.007 0.000 1.114 124 M CB -1.699 30.907 32.600 0.009 0.000 1.361 124 M HN 0.234 nan 8.290 nan 0.000 0.408 125 T N -0.930 113.562 114.554 -0.103 0.000 2.720 125 T HA -0.214 4.136 4.350 0.000 0.000 0.268 125 T C 1.741 176.131 174.700 -0.516 0.000 1.037 125 T CA 2.000 63.970 62.100 -0.217 0.000 1.144 125 T CB -0.548 68.225 68.868 -0.157 0.000 0.864 125 T HN 0.500 nan 8.240 nan 0.000 0.444 126 H N 0.856 119.500 119.070 -0.709 0.000 2.357 126 H HA -0.005 4.551 4.556 0.000 0.000 0.301 126 H C 2.016 177.243 175.328 -0.169 0.000 1.082 126 H CA 1.371 57.004 56.048 -0.692 0.000 1.342 126 H CB -0.512 29.075 29.762 -0.292 0.000 1.389 126 H HN 0.131 nan 8.280 nan 0.000 0.511 127 V N 0.902 120.732 119.914 -0.139 0.000 2.295 127 V HA -0.282 3.838 4.120 0.000 0.000 0.246 127 V C 2.785 178.791 176.094 -0.147 0.000 1.049 127 V CA 1.805 64.033 62.300 -0.121 0.000 1.024 127 V CB -1.390 30.416 31.823 -0.028 0.000 0.648 127 V HN 0.705 nan 8.190 nan 0.000 0.447 128 A N -0.771 121.987 122.820 -0.104 0.000 1.908 128 A HA -0.289 4.031 4.320 0.000 0.000 0.218 128 A C 1.945 179.501 177.584 -0.048 0.000 1.181 128 A CA 2.072 54.072 52.037 -0.061 0.000 0.627 128 A CB -0.928 18.059 19.000 -0.021 0.000 0.818 128 A HN 0.740 nan 8.150 nan 0.000 0.445 129 W N 1.354 122.507 121.300 -0.246 0.000 2.333 129 W HA -0.260 4.400 4.660 0.000 0.000 0.316 129 W C 2.279 178.709 176.519 -0.150 0.000 1.215 129 W CA 3.119 60.365 57.345 -0.165 0.000 1.278 129 W CB -0.794 28.573 29.460 -0.155 0.000 1.154 129 W HN 0.331 nan 8.180 nan 0.000 0.486 130 V N 0.470 120.042 119.914 -0.569 0.000 2.343 130 V HA -0.222 3.898 4.120 0.000 0.000 0.247 130 V C 2.431 178.260 176.094 -0.442 0.000 1.051 130 V CA 2.032 63.902 62.300 -0.716 0.000 1.036 130 V CB -1.035 30.478 31.823 -0.516 0.000 0.654 130 V HN 0.110 nan 8.190 nan 0.000 0.451 131 R N 2.049 122.379 120.500 -0.284 0.000 2.073 131 R HA -0.076 4.264 4.340 0.000 0.000 0.234 131 R C 2.857 179.049 176.300 -0.180 0.000 1.134 131 R CA 2.011 57.995 56.100 -0.192 0.000 0.952 131 R CB -1.656 28.565 30.300 -0.131 0.000 0.850 131 R HN 0.835 nan 8.270 nan 0.000 0.433 132 S N -0.517 115.084 115.700 -0.166 0.000 2.400 132 S HA -0.076 4.394 4.470 0.000 0.000 0.232 132 S C 1.619 176.137 174.600 -0.137 0.000 1.025 132 S CA 1.364 59.496 58.200 -0.112 0.000 0.993 132 S CB -0.438 62.738 63.200 -0.040 0.000 0.808 132 S HN 0.561 nan 8.310 nan 0.000 0.478 133 G N 0.762 109.416 108.800 -0.243 0.000 2.155 133 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 133 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 133 G C -0.037 174.792 174.900 -0.118 0.000 0.983 133 G CA 0.558 45.526 45.100 -0.221 0.000 0.676 133 G HN 0.582 nan 8.290 nan 0.000 0.528 134 L N 0.206 121.395 121.223 -0.056 0.000 2.416 134 L HA 0.482 4.822 4.340 0.000 0.000 0.262 134 L C -1.739 175.288 176.870 0.262 0.000 1.093 134 L CA -2.353 52.541 54.840 0.090 0.000 0.801 134 L CB 0.858 42.994 42.059 0.127 0.000 1.191 134 L HN -0.142 nan 8.230 nan 0.000 0.459 135 P HA 0.026 nan 4.420 nan 0.000 0.268 135 P C -0.121 177.403 177.300 0.373 0.000 1.205 135 P CA -0.334 62.947 63.100 0.302 0.000 0.771 135 P CB 0.444 32.238 31.700 0.158 0.000 0.858 136 K N 2.121 122.723 120.400 0.336 0.000 2.360 136 K HA -0.211 4.109 4.320 0.000 0.000 0.201 136 K C 0.676 177.252 176.600 -0.040 0.000 1.046 136 K CA 1.621 57.843 56.287 -0.107 0.000 0.940 136 K CB -0.274 31.820 32.500 -0.677 0.000 0.748 136 K HN 0.234 nan 8.250 nan 0.000 0.465 137 E N 1.092 121.303 120.200 0.019 0.000 2.338 137 E HA -0.054 4.296 4.350 0.000 0.000 0.197 137 E C 1.138 177.772 176.600 0.057 0.000 1.007 137 E CA 0.845 57.255 56.400 0.016 0.000 0.849 137 E CB 0.094 29.806 29.700 0.020 0.000 0.774 137 E HN 0.373 nan 8.360 nan 0.000 0.506 138 R N -0.303 120.260 120.500 0.105 0.000 2.393 138 R HA 0.234 4.574 4.340 0.000 0.000 0.244 138 R C -0.589 175.796 176.300 0.141 0.000 0.920 138 R CA -0.007 56.161 56.100 0.112 0.000 1.076 138 R CB 1.117 31.484 30.300 0.112 0.000 1.119 138 R HN -0.106 nan 8.270 nan 0.000 0.524 139 V N 3.454 123.474 119.914 0.176 0.000 2.419 139 V HA 0.406 4.527 4.120 0.000 0.000 0.287 139 V C -0.284 175.935 176.094 0.209 0.000 1.017 139 V CA -0.815 61.607 62.300 0.204 0.000 0.844 139 V CB 1.536 33.554 31.823 0.325 0.000 1.011 139 V HN 0.158 nan 8.190 nan 0.000 0.429 140 I N 1.477 122.138 120.570 0.151 0.000 3.042 140 I HA 1.051 5.221 4.170 0.000 0.000 0.310 140 I C 0.110 176.294 176.117 0.112 0.000 1.117 140 I CA -0.873 60.516 61.300 0.148 0.000 1.003 140 I CB 2.656 40.713 38.000 0.096 0.000 1.228 140 I HN 0.579 nan 8.210 nan 0.000 0.443 141 G N 3.823 112.689 108.800 0.110 0.000 2.482 141 G HA2 0.564 4.524 3.960 0.000 0.000 0.317 141 G HA3 0.564 4.524 3.960 0.000 0.000 0.317 141 G C -0.952 173.982 174.900 0.057 0.000 1.241 141 G CA -0.715 44.430 45.100 0.075 0.000 0.967 141 G HN 0.564 nan 8.290 nan 0.000 0.482 142 M N 2.001 121.634 119.600 0.055 0.000 2.188 142 M HA 0.632 5.112 4.480 0.000 0.000 0.357 142 M C 0.273 176.607 176.300 0.058 0.000 1.204 142 M CA -0.251 55.082 55.300 0.054 0.000 1.095 142 M CB 1.191 33.828 32.600 0.063 0.000 1.604 142 M HN 0.836 nan 8.290 nan 0.000 0.464 143 A N 3.940 126.782 122.820 0.037 0.000 2.373 143 A HA 0.249 4.569 4.320 0.000 0.000 0.190 143 A C 1.312 178.910 177.584 0.024 0.000 1.544 143 A CA 0.521 52.561 52.037 0.005 0.000 1.699 143 A CB -1.205 17.640 19.000 -0.258 0.000 1.614 143 A HN 0.774 nan 8.150 nan 0.000 0.667 144 G N 0.507 109.293 108.800 -0.022 0.000 2.469 144 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 144 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 144 G C 1.476 176.400 174.900 0.040 0.000 1.150 144 G CA 2.028 47.133 45.100 0.008 0.000 0.763 144 G HN 0.679 nan 8.290 nan 0.000 0.561 145 V N 0.690 120.625 119.914 0.035 0.000 2.332 145 V HA -0.176 3.944 4.120 0.000 0.000 0.248 145 V C 2.692 178.812 176.094 0.043 0.000 1.055 145 V CA 1.807 64.126 62.300 0.032 0.000 1.038 145 V CB -0.482 31.356 31.823 0.026 0.000 0.651 145 V HN 0.389 nan 8.190 nan 0.000 0.450 146 L N 0.253 121.518 121.223 0.070 0.000 2.056 146 L HA -0.129 4.211 4.340 0.000 0.000 0.207 146 L C 2.116 179.032 176.870 0.076 0.000 1.078 146 L CA 2.044 56.928 54.840 0.075 0.000 0.749 146 L CB -0.959 41.169 42.059 0.114 0.000 0.901 146 L HN 0.293 nan 8.230 nan 0.000 0.433 147 D N 0.101 120.573 120.400 0.121 0.000 2.117 147 D HA -0.165 4.475 4.640 0.000 0.000 0.197 147 D C 2.187 178.555 176.300 0.112 0.000 0.987 147 D CA 1.585 55.658 54.000 0.122 0.000 0.829 147 D CB -0.201 40.685 40.800 0.144 0.000 0.961 147 D HN 0.508 nan 8.370 nan 0.000 0.460 148 A N 1.259 124.142 122.820 0.105 0.000 1.908 148 A HA -0.098 4.222 4.320 0.000 0.000 0.218 148 A C 2.349 179.958 177.584 0.041 0.000 1.181 148 A CA 2.351 54.452 52.037 0.107 0.000 0.627 148 A CB -0.702 18.331 19.000 0.055 0.000 0.818 148 A HN 0.247 nan 8.150 nan 0.000 0.445 149 A N -0.321 122.498 122.820 -0.002 0.000 1.902 149 A HA -0.171 4.149 4.320 0.000 0.000 0.217 149 A C 2.277 179.769 177.584 -0.152 0.000 1.181 149 A CA 1.540 53.543 52.037 -0.058 0.000 0.623 149 A CB -0.463 18.514 19.000 -0.039 0.000 0.818 149 A HN 0.555 nan 8.150 nan 0.000 0.443 150 R N -1.932 118.459 120.500 -0.182 0.000 2.066 150 R HA -0.085 4.255 4.340 0.000 0.000 0.232 150 R C 2.033 177.883 176.300 -0.750 0.000 1.131 150 R CA 1.397 57.186 56.100 -0.518 0.000 0.955 150 R CB -0.584 29.541 30.300 -0.291 0.000 0.851 150 R HN 0.522 nan 8.270 nan 0.000 0.432 151 F N 2.314 122.047 119.950 -0.362 0.000 2.120 151 F HA -0.200 4.327 4.527 0.000 0.000 0.300 151 F C 2.087 177.793 175.800 -0.157 0.000 1.095 151 F CA 1.570 59.493 58.000 -0.128 0.000 1.249 151 F CB -0.355 38.645 39.000 0.000 0.000 0.995 151 F HN -0.096 nan 8.300 nan 0.000 0.480 152 R N -0.159 120.314 120.500 -0.044 0.000 2.081 152 R HA -0.134 4.206 4.340 0.000 0.000 0.235 152 R C 2.494 178.731 176.300 -0.104 0.000 1.131 152 R CA 1.747 57.780 56.100 -0.112 0.000 0.960 152 R CB -0.667 29.569 30.300 -0.106 0.000 0.856 152 R HN 0.410 nan 8.270 nan 0.000 0.436 153 S N 0.275 115.846 115.700 -0.215 0.000 2.402 153 S HA -0.080 4.390 4.470 0.000 0.000 0.229 153 S C 1.885 176.506 174.600 0.035 0.000 1.021 153 S CA 0.799 58.911 58.200 -0.148 0.000 0.974 153 S CB -0.524 62.541 63.200 -0.225 0.000 0.800 153 S HN 0.290 nan 8.310 nan 0.000 0.484 154 F N 1.450 121.459 119.950 0.099 0.000 2.163 154 F HA 0.145 4.672 4.527 0.000 0.000 0.297 154 F C 2.376 178.231 175.800 0.092 0.000 1.094 154 F CA 0.505 58.567 58.000 0.103 0.000 1.290 154 F CB -0.387 38.702 39.000 0.148 0.000 1.017 154 F HN 0.158 nan 8.300 nan 0.000 0.483 155 I N 0.535 121.265 120.570 0.266 0.000 2.226 155 I HA -0.297 3.873 4.170 0.000 0.000 0.245 155 I C 2.739 178.905 176.117 0.081 0.000 1.100 155 I CA 1.119 62.500 61.300 0.135 0.000 1.374 155 I CB -0.673 37.333 38.000 0.011 0.000 1.057 155 I HN 0.095 nan 8.210 nan 0.000 0.413 156 A N 0.570 123.425 122.820 0.059 0.000 1.940 156 A HA -0.224 4.096 4.320 0.000 0.000 0.219 156 A C 2.352 179.969 177.584 0.056 0.000 1.176 156 A CA 1.699 53.758 52.037 0.035 0.000 0.631 156 A CB -0.553 18.455 19.000 0.014 0.000 0.814 156 A HN 0.367 nan 8.150 nan 0.000 0.446 157 M N -1.681 117.977 119.600 0.097 0.000 2.200 157 M HA -0.102 4.378 4.480 0.000 0.000 0.265 157 M C 2.136 178.480 176.300 0.073 0.000 1.066 157 M CA 1.638 56.992 55.300 0.091 0.000 1.127 157 M CB -0.181 32.499 32.600 0.133 0.000 1.379 157 M HN 0.428 nan 8.290 nan 0.000 0.420 158 E N 0.849 121.102 120.200 0.087 0.000 2.072 158 E HA -0.055 4.295 4.350 0.000 0.000 0.190 158 E C 1.579 178.206 176.600 0.045 0.000 0.982 158 E CA 1.188 57.628 56.400 0.067 0.000 0.803 158 E CB 0.008 29.759 29.700 0.086 0.000 0.755 158 E HN 0.437 nan 8.360 nan 0.000 0.453 159 L N -1.509 119.739 121.223 0.040 0.000 2.616 159 L HA 0.324 4.664 4.340 0.000 0.000 0.229 159 L C 1.113 177.994 176.870 0.018 0.000 1.110 159 L CA 0.217 55.072 54.840 0.025 0.000 0.884 159 L CB 0.342 42.412 42.059 0.017 0.000 1.115 159 L HN 0.319 nan 8.230 nan 0.000 0.481 160 G N 1.557 110.370 108.800 0.022 0.000 2.249 160 G HA2 -0.232 3.728 3.960 0.000 0.000 0.273 160 G HA3 -0.232 3.728 3.960 0.000 0.000 0.273 160 G C 0.114 175.018 174.900 0.008 0.000 1.036 160 G CA 0.445 45.554 45.100 0.015 0.000 0.824 160 G HN 0.279 nan 8.290 nan 0.000 0.504 161 V N -3.326 116.591 119.914 0.005 0.000 3.103 161 V HA 0.916 5.036 4.120 0.000 0.000 0.318 161 V C 0.858 176.948 176.094 -0.007 0.000 1.114 161 V CA -0.353 61.945 62.300 -0.003 0.000 1.020 161 V CB 1.547 33.366 31.823 -0.007 0.000 1.085 161 V HN 1.101 nan 8.190 nan 0.000 0.446 162 S N 0.906 116.599 115.700 -0.012 0.000 2.549 162 S HA 0.238 4.708 4.470 0.000 0.000 0.283 162 S C 0.979 175.565 174.600 -0.024 0.000 1.320 162 S CA -0.190 58.000 58.200 -0.017 0.000 1.058 162 S CB 0.196 63.386 63.200 -0.017 0.000 0.882 162 S HN 0.726 nan 8.310 nan 0.000 0.498 163 M N 3.453 123.037 119.600 -0.027 0.000 2.374 163 M HA -0.104 4.376 4.480 0.000 0.000 0.264 163 M C 2.237 178.512 176.300 -0.042 0.000 1.067 163 M CA 1.098 56.375 55.300 -0.038 0.000 1.103 163 M CB -0.247 32.328 32.600 -0.042 0.000 1.402 163 M HN 0.813 nan 8.290 nan 0.000 0.444 164 Q N 0.531 120.310 119.800 -0.035 0.000 2.291 164 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 164 Q C 0.288 176.266 176.000 -0.037 0.000 0.970 164 Q CA 0.959 56.741 55.803 -0.035 0.000 0.876 164 Q CB 0.280 29.001 28.738 -0.029 0.000 0.935 164 Q HN 0.430 nan 8.270 nan 0.000 0.455 165 D N 0.032 120.411 120.400 -0.036 0.000 2.388 165 D HA 0.192 4.833 4.640 0.000 0.000 0.221 165 D C -0.342 175.930 176.300 -0.047 0.000 1.133 165 D CA 0.229 54.207 54.000 -0.037 0.000 0.831 165 D CB 0.413 41.196 40.800 -0.028 0.000 0.962 165 D HN 0.265 nan 8.370 nan 0.000 0.502 166 I N 0.635 121.169 120.570 -0.058 0.000 2.465 166 I HA 0.237 4.407 4.170 0.000 0.000 0.291 166 I C -0.242 175.818 176.117 -0.094 0.000 1.014 166 I CA -0.887 60.364 61.300 -0.082 0.000 1.093 166 I CB 1.929 39.872 38.000 -0.094 0.000 1.267 166 I HN -0.297 nan 8.210 nan 0.000 0.431 167 N N 4.513 123.149 118.700 -0.106 0.000 2.372 167 N HA 0.694 5.434 4.740 0.000 0.000 0.285 167 N C -1.141 174.280 175.510 -0.149 0.000 1.008 167 N CA -0.319 52.670 53.050 -0.101 0.000 0.880 167 N CB 1.673 40.116 38.487 -0.074 0.000 1.239 167 N HN 0.755 nan 8.380 nan 0.000 0.484 168 A N 2.942 125.677 122.820 -0.142 0.000 2.319 168 A HA 0.420 4.740 4.320 0.000 0.000 0.310 168 A C -0.725 176.852 177.584 -0.011 0.000 1.152 168 A CA -0.677 51.246 52.037 -0.190 0.000 0.783 168 A CB 0.548 19.398 19.000 -0.250 0.000 1.184 168 A HN 0.794 nan 8.150 nan 0.000 0.474 169 C N 3.556 122.888 119.300 0.053 0.000 2.325 169 C HA 0.694 5.154 4.460 0.000 0.000 0.347 169 C C -0.333 174.764 174.990 0.178 0.000 1.263 169 C CA 0.051 59.141 59.018 0.121 0.000 1.806 169 C CB -0.811 27.043 27.740 0.190 0.000 2.405 169 C HN 0.660 nan 8.230 nan 0.000 0.537 170 V N 8.458 128.453 119.914 0.134 0.000 2.524 170 V HA 0.438 4.558 4.120 0.000 0.000 0.297 170 V C -0.189 175.937 176.094 0.054 0.000 1.035 170 V CA -0.330 62.044 62.300 0.123 0.000 0.867 170 V CB 1.328 33.235 31.823 0.140 0.000 1.004 170 V HN 0.789 nan 8.190 nan 0.000 0.426 171 L N 3.146 124.386 121.223 0.027 0.000 2.299 171 L HA 0.992 5.332 4.340 0.000 0.000 0.268 171 L C 0.959 177.794 176.870 -0.058 0.000 1.012 171 L CA -0.210 54.607 54.840 -0.039 0.000 0.816 171 L CB 1.720 43.732 42.059 -0.078 0.000 1.355 171 L HN 0.888 nan 8.230 nan 0.000 0.457 172 G N -0.346 108.394 108.800 -0.100 0.000 2.725 172 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 172 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 172 G C -0.031 174.810 174.900 -0.099 0.000 1.357 172 G CA -0.394 44.653 45.100 -0.089 0.000 0.866 172 G HN 1.043 nan 8.290 nan 0.000 0.548 173 G N -1.784 106.962 108.800 -0.090 0.000 2.582 173 G HA2 0.573 4.533 3.960 0.000 0.000 0.232 173 G HA3 0.573 4.533 3.960 0.000 0.000 0.232 173 G C -0.065 174.749 174.900 -0.144 0.000 1.458 173 G CA -0.042 44.971 45.100 -0.146 0.000 1.062 173 G HN 0.832 nan 8.290 nan 0.000 0.566 174 H N -0.734 118.343 119.070 0.012 0.000 2.495 174 H HA 0.484 5.040 4.556 0.000 0.000 0.350 174 H C 1.236 176.567 175.328 0.004 0.000 1.202 174 H CA 0.316 56.370 56.048 0.011 0.000 1.322 174 H CB 0.843 30.616 29.762 0.017 0.000 1.544 174 H HN 0.991 nan 8.280 nan 0.000 0.565 175 G N 1.867 110.760 108.800 0.154 0.000 2.596 175 G HA2 -0.392 3.568 3.960 0.000 0.000 0.295 175 G HA3 -0.392 3.568 3.960 0.000 0.000 0.295 175 G C 0.950 175.873 174.900 0.038 0.000 1.240 175 G CA 0.756 45.896 45.100 0.067 0.000 0.985 175 G HN 0.625 nan 8.290 nan 0.000 0.555 176 D N 0.641 121.055 120.400 0.023 0.000 2.203 176 D HA 0.012 4.652 4.640 0.000 0.000 0.199 176 D C 2.618 178.923 176.300 0.008 0.000 0.997 176 D CA 2.190 56.196 54.000 0.010 0.000 0.863 176 D CB -0.616 40.189 40.800 0.008 0.000 0.928 176 D HN 0.883 nan 8.370 nan 0.000 0.458 177 A N -0.145 122.684 122.820 0.015 0.000 2.208 177 A HA 0.068 4.388 4.320 0.000 0.000 0.209 177 A C 1.173 178.754 177.584 -0.006 0.000 1.161 177 A CA -0.136 51.902 52.037 0.002 0.000 0.782 177 A CB -0.355 18.646 19.000 0.002 0.000 0.816 177 A HN 0.186 nan 8.150 nan 0.000 0.477 178 M N 1.070 120.674 119.600 0.006 0.000 2.228 178 M HA 0.284 4.764 4.480 0.000 0.000 0.351 178 M C -1.274 175.022 176.300 -0.006 0.000 1.233 178 M CA 0.436 55.737 55.300 0.001 0.000 1.129 178 M CB 0.752 33.369 32.600 0.028 0.000 1.604 178 M HN -0.012 nan 8.290 nan 0.000 0.457 179 V N 7.778 127.689 119.914 -0.005 0.000 2.315 179 V HA 0.340 4.460 4.120 0.000 0.000 0.265 179 V C -2.224 173.892 176.094 0.038 0.000 1.019 179 V CA -1.270 61.033 62.300 0.006 0.000 0.824 179 V CB 0.646 32.465 31.823 -0.007 0.000 1.072 179 V HN 0.723 nan 8.190 nan 0.000 0.448 180 P HA 0.197 nan 4.420 nan 0.000 0.276 180 P C -0.449 176.939 177.300 0.146 0.000 1.235 180 P CA 0.019 63.203 63.100 0.139 0.000 0.772 180 P CB 1.908 33.663 31.700 0.092 0.000 0.871 181 V N 5.146 125.161 119.914 0.169 0.000 2.288 181 V HA 0.011 4.131 4.120 0.000 0.000 0.266 181 V C 1.909 178.063 176.094 0.101 0.000 1.048 181 V CA -0.238 62.122 62.300 0.101 0.000 0.842 181 V CB 0.742 32.631 31.823 0.111 0.000 1.064 181 V HN 0.333 nan 8.190 nan 0.000 0.472 182 V N 4.965 124.929 119.914 0.085 0.000 2.332 182 V HA -0.269 3.851 4.120 0.000 0.000 0.248 182 V C 2.489 178.585 176.094 0.003 0.000 1.055 182 V CA 2.440 64.790 62.300 0.083 0.000 1.038 182 V CB -0.792 31.080 31.823 0.081 0.000 0.651 182 V HN 1.021 nan 8.190 nan 0.000 0.450 183 K N -0.204 120.134 120.400 -0.103 0.000 2.209 183 K HA -0.180 4.140 4.320 0.000 0.000 0.204 183 K C 1.464 178.043 176.600 -0.035 0.000 1.048 183 K CA 1.979 58.168 56.287 -0.164 0.000 0.940 183 K CB -0.412 31.860 32.500 -0.380 0.000 0.729 183 K HN 0.586 nan 8.250 nan 0.000 0.451 184 Y N 1.610 121.920 120.300 0.016 0.000 2.658 184 Y HA 0.192 4.742 4.550 0.000 0.000 0.276 184 Y C -0.091 175.789 175.900 -0.034 0.000 1.167 184 Y CA -0.966 57.133 58.100 -0.003 0.000 1.230 184 Y CB 1.013 39.480 38.460 0.012 0.000 1.144 184 Y HN -0.096 nan 8.280 nan 0.000 0.529 185 T N 1.250 115.850 114.554 0.076 0.000 2.770 185 T HA 0.376 4.726 4.350 0.000 0.000 0.283 185 T C 0.133 174.790 174.700 -0.071 0.000 0.988 185 T CA -0.494 61.565 62.100 -0.069 0.000 0.957 185 T CB 1.261 70.017 68.868 -0.187 0.000 0.930 185 T HN 0.274 nan 8.240 nan 0.000 0.443 186 T N -0.577 113.926 114.554 -0.085 0.000 2.865 186 T HA 0.756 5.106 4.350 0.000 0.000 0.294 186 T C -1.060 173.596 174.700 -0.073 0.000 1.119 186 T CA -0.787 61.278 62.100 -0.059 0.000 1.007 186 T CB 1.440 70.294 68.868 -0.024 0.000 1.225 186 T HN 0.236 nan 8.240 nan 0.000 0.515 187 V N 1.550 121.435 119.914 -0.049 0.000 2.409 187 V HA 0.685 4.805 4.120 0.000 0.000 0.290 187 V C 0.782 176.859 176.094 -0.029 0.000 1.017 187 V CA -0.133 62.142 62.300 -0.043 0.000 0.841 187 V CB 0.192 31.995 31.823 -0.034 0.000 1.003 187 V HN 1.822 nan 8.190 nan 0.000 0.426 188 A N 3.984 126.786 122.820 -0.030 0.000 2.822 188 A HA 0.021 4.341 4.320 0.000 0.000 0.287 188 A C 1.803 179.376 177.584 -0.019 0.000 1.479 188 A CA 1.391 53.414 52.037 -0.024 0.000 0.779 188 A CB -1.529 17.460 19.000 -0.018 0.000 1.022 188 A HN 2.601 nan 8.150 nan 0.000 0.532 189 G N -2.596 106.191 108.800 -0.022 0.000 2.205 189 G HA2 -0.195 3.765 3.960 0.000 0.000 0.261 189 G HA3 -0.195 3.765 3.960 0.000 0.000 0.261 189 G C 0.006 174.904 174.900 -0.004 0.000 0.980 189 G CA 0.346 45.437 45.100 -0.014 0.000 0.632 189 G HN 1.441 nan 8.290 nan 0.000 0.533 190 I N 3.094 123.660 120.570 -0.007 0.000 2.352 190 I HA 0.305 4.475 4.170 0.000 0.000 0.290 190 I C -1.598 174.518 176.117 -0.002 0.000 1.036 190 I CA -3.431 57.868 61.300 -0.002 0.000 1.336 190 I CB 0.316 38.314 38.000 -0.004 0.000 1.407 190 I HN -0.038 nan 8.210 nan 0.000 0.497 191 P HA 0.046 nan 4.420 nan 0.000 0.266 191 P C 1.254 178.554 177.300 -0.000 0.000 1.195 191 P CA 0.015 63.121 63.100 0.010 0.000 0.768 191 P CB 0.891 32.602 31.700 0.020 0.000 0.838 192 I N 1.108 121.672 120.570 -0.009 0.000 2.361 192 I HA -0.200 3.970 4.170 0.000 0.000 0.251 192 I C 1.861 177.987 176.117 0.016 0.000 1.133 192 I CA 1.790 63.087 61.300 -0.004 0.000 1.413 192 I CB -1.194 36.797 38.000 -0.015 0.000 1.073 192 I HN 0.243 nan 8.210 nan 0.000 0.424 193 S N 0.186 115.897 115.700 0.019 0.000 2.537 193 S HA -0.139 4.331 4.470 0.000 0.000 0.240 193 S C 1.161 175.771 174.600 0.015 0.000 0.981 193 S CA 1.242 59.455 58.200 0.021 0.000 0.948 193 S CB -0.535 62.675 63.200 0.017 0.000 0.759 193 S HN 0.504 nan 8.310 nan 0.000 0.531 194 D N 0.727 121.134 120.400 0.012 0.000 2.366 194 D HA 0.293 4.934 4.640 0.000 0.000 0.205 194 D C 1.387 177.693 176.300 0.010 0.000 1.022 194 D CA 0.412 54.418 54.000 0.010 0.000 0.868 194 D CB 0.164 40.969 40.800 0.008 0.000 0.953 194 D HN 0.424 nan 8.370 nan 0.000 0.514 195 L N -0.993 120.237 121.223 0.011 0.000 2.672 195 L HA 0.331 4.671 4.340 0.000 0.000 0.236 195 L C 0.123 177.004 176.870 0.018 0.000 1.092 195 L CA 0.196 55.042 54.840 0.012 0.000 0.887 195 L CB 0.630 42.694 42.059 0.008 0.000 1.168 195 L HN -0.166 nan 8.230 nan 0.000 0.502 196 L N -0.607 120.631 121.223 0.024 0.000 2.393 196 L HA 0.524 4.864 4.340 0.000 0.000 0.260 196 L C -2.540 174.347 176.870 0.029 0.000 1.002 196 L CA -1.907 52.952 54.840 0.030 0.000 0.818 196 L CB 1.920 44.006 42.059 0.044 0.000 1.369 196 L HN -0.315 nan 8.230 nan 0.000 0.412 197 P HA 0.079 nan 4.420 nan 0.000 0.267 197 P C 0.269 177.585 177.300 0.027 0.000 1.205 197 P CA -0.110 63.003 63.100 0.022 0.000 0.765 197 P CB 1.110 32.821 31.700 0.018 0.000 0.828 198 A N 3.590 126.424 122.820 0.024 0.000 2.093 198 A HA -0.260 4.061 4.320 0.000 0.000 0.222 198 A C 2.014 179.613 177.584 0.025 0.000 1.162 198 A CA 2.173 54.226 52.037 0.026 0.000 0.655 198 A CB -0.913 18.098 19.000 0.019 0.000 0.805 198 A HN 0.675 nan 8.150 nan 0.000 0.461 199 E N -0.615 119.597 120.200 0.019 0.000 2.072 199 E HA -0.091 4.259 4.350 0.000 0.000 0.190 199 E C 1.692 178.301 176.600 0.016 0.000 0.982 199 E CA 1.947 58.355 56.400 0.013 0.000 0.803 199 E CB -0.927 28.778 29.700 0.008 0.000 0.755 199 E HN 0.346 nan 8.360 nan 0.000 0.453 200 T N 0.751 115.320 114.554 0.025 0.000 2.904 200 T HA 0.036 4.386 4.350 0.000 0.000 0.267 200 T C 1.788 176.522 174.700 0.056 0.000 1.059 200 T CA 1.221 63.341 62.100 0.033 0.000 1.137 200 T CB -0.228 68.663 68.868 0.038 0.000 0.879 200 T HN 0.156 nan 8.240 nan 0.000 0.467 201 I N 1.321 121.934 120.570 0.070 0.000 2.394 201 I HA -0.156 4.015 4.170 0.000 0.000 0.251 201 I C 2.168 178.332 176.117 0.078 0.000 1.136 201 I CA 1.047 62.415 61.300 0.113 0.000 1.425 201 I CB -0.301 37.765 38.000 0.110 0.000 1.079 201 I HN 0.166 nan 8.210 nan 0.000 0.425 202 D N 1.426 121.847 120.400 0.035 0.000 2.117 202 D HA -0.181 4.459 4.640 0.000 0.000 0.198 202 D C 2.092 178.378 176.300 -0.024 0.000 0.982 202 D CA 1.379 55.380 54.000 0.002 0.000 0.828 202 D CB -0.149 40.649 40.800 -0.002 0.000 0.967 202 D HN 0.519 nan 8.370 nan 0.000 0.464 203 K N 1.074 121.462 120.400 -0.019 0.000 2.025 203 K HA -0.066 4.254 4.320 0.000 0.000 0.207 203 K C 2.419 178.975 176.600 -0.073 0.000 1.049 203 K CA 0.781 57.038 56.287 -0.049 0.000 0.933 203 K CB -0.705 31.768 32.500 -0.044 0.000 0.714 203 K HN 0.086 nan 8.250 nan 0.000 0.438 204 L N 1.563 122.777 121.223 -0.015 0.000 2.043 204 L HA -0.197 4.143 4.340 0.000 0.000 0.212 204 L C 2.578 179.378 176.870 -0.117 0.000 1.075 204 L CA 0.971 55.832 54.840 0.035 0.000 0.752 204 L CB -0.499 41.723 42.059 0.272 0.000 0.891 204 L HN 0.070 nan 8.230 nan 0.000 0.432 205 V N -0.570 119.223 119.914 -0.203 0.000 2.295 205 V HA -0.256 3.864 4.120 0.000 0.000 0.246 205 V C 2.471 178.426 176.094 -0.232 0.000 1.049 205 V CA 1.723 63.791 62.300 -0.387 0.000 1.024 205 V CB -0.350 31.342 31.823 -0.218 0.000 0.648 205 V HN 0.362 nan 8.190 nan 0.000 0.447 206 E N -0.089 120.028 120.200 -0.139 0.000 2.106 206 E HA -0.179 4.171 4.350 0.000 0.000 0.192 206 E C 2.326 178.865 176.600 -0.102 0.000 0.984 206 E CA 1.067 57.406 56.400 -0.101 0.000 0.806 206 E CB -0.373 29.280 29.700 -0.078 0.000 0.750 206 E HN 0.433 nan 8.360 nan 0.000 0.458 207 R N -0.280 120.132 120.500 -0.146 0.000 2.120 207 R HA -0.101 4.239 4.340 0.000 0.000 0.234 207 R C 1.779 178.068 176.300 -0.018 0.000 1.123 207 R CA 1.725 57.704 56.100 -0.201 0.000 0.975 207 R CB -0.199 29.793 30.300 -0.514 0.000 0.866 207 R HN 0.134 nan 8.270 nan 0.000 0.446 208 T N 0.312 114.905 114.554 0.065 0.000 2.857 208 T HA -0.039 4.311 4.350 0.000 0.000 0.266 208 T C 1.684 176.419 174.700 0.059 0.000 1.048 208 T CA 1.097 63.300 62.100 0.171 0.000 1.139 208 T CB -0.081 68.733 68.868 -0.091 0.000 0.874 208 T HN 0.353 nan 8.240 nan 0.000 0.455 209 R N 1.465 121.956 120.500 -0.015 0.000 2.096 209 R HA 0.026 4.366 4.340 0.000 0.000 0.235 209 R C 1.319 177.627 176.300 0.014 0.000 1.127 209 R CA 1.093 57.192 56.100 -0.000 0.000 0.968 209 R CB -0.107 30.177 30.300 -0.026 0.000 0.861 209 R HN 0.312 nan 8.270 nan 0.000 0.440 210 N N -0.085 118.616 118.700 0.001 0.000 2.251 210 N HA 0.044 4.784 4.740 0.000 0.000 0.217 210 N C 1.176 176.694 175.510 0.014 0.000 1.124 210 N CA 0.295 53.342 53.050 -0.006 0.000 0.843 210 N CB 0.944 39.414 38.487 -0.029 0.000 1.024 210 N HN 0.257 nan 8.380 nan 0.000 0.501 211 G N 1.004 109.843 108.800 0.065 0.000 2.469 211 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 211 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 211 G C 1.528 176.465 174.900 0.061 0.000 1.150 211 G CA 1.101 46.277 45.100 0.126 0.000 0.763 211 G HN 0.381 nan 8.290 nan 0.000 0.561 212 G N 0.881 109.676 108.800 -0.008 0.000 2.422 212 G HA2 0.075 4.035 3.960 0.000 0.000 0.218 212 G HA3 0.075 4.035 3.960 0.000 0.000 0.218 212 G C 1.983 176.871 174.900 -0.020 0.000 1.146 212 G CA 1.445 46.518 45.100 -0.044 0.000 0.769 212 G HN 0.673 nan 8.290 nan 0.000 0.547 213 A N 0.449 123.256 122.820 -0.022 0.000 2.014 213 A HA 0.094 4.414 4.320 0.000 0.000 0.218 213 A C 2.084 179.650 177.584 -0.030 0.000 1.163 213 A CA 1.769 53.791 52.037 -0.025 0.000 0.652 213 A CB -0.310 18.671 19.000 -0.031 0.000 0.808 213 A HN 0.480 nan 8.150 nan 0.000 0.449 214 E N -0.093 120.100 120.200 -0.012 0.000 2.110 214 E HA -0.167 4.183 4.350 0.000 0.000 0.193 214 E C 1.669 178.293 176.600 0.039 0.000 0.988 214 E CA 1.258 57.647 56.400 -0.019 0.000 0.804 214 E CB -0.089 29.635 29.700 0.040 0.000 0.745 214 E HN 0.497 nan 8.360 nan 0.000 0.458 215 I N 0.713 121.337 120.570 0.090 0.000 2.233 215 I HA -0.184 3.986 4.170 0.000 0.000 0.243 215 I C 2.513 178.687 176.117 0.096 0.000 1.093 215 I CA 0.629 62.008 61.300 0.133 0.000 1.380 215 I CB -1.208 36.840 38.000 0.079 0.000 1.067 215 I HN 0.086 nan 8.210 nan 0.000 0.413 216 V N 1.176 121.115 119.914 0.043 0.000 2.252 216 V HA -0.292 3.828 4.120 0.000 0.000 0.249 216 V C 2.725 178.827 176.094 0.014 0.000 1.056 216 V CA 2.145 64.463 62.300 0.031 0.000 1.022 216 V CB -0.689 31.139 31.823 0.007 0.000 0.641 216 V HN 0.437 nan 8.190 nan 0.000 0.445 217 E N -0.488 119.686 120.200 -0.044 0.000 2.097 217 E HA -0.269 4.081 4.350 0.000 0.000 0.196 217 E C 2.184 178.737 176.600 -0.078 0.000 1.000 217 E CA 1.887 58.227 56.400 -0.101 0.000 0.804 217 E CB -0.283 29.294 29.700 -0.204 0.000 0.740 217 E HN 0.718 nan 8.360 nan 0.000 0.454 218 H N 0.210 119.290 119.070 0.015 0.000 2.326 218 H HA -0.020 4.536 4.556 0.000 0.000 0.301 218 H C 2.436 177.781 175.328 0.027 0.000 1.081 218 H CA 1.212 57.271 56.048 0.019 0.000 1.334 218 H CB -0.264 29.510 29.762 0.020 0.000 1.385 218 H HN 0.187 nan 8.280 nan 0.000 0.504 219 L N 0.408 121.730 121.223 0.165 0.000 2.141 219 L HA -0.184 4.156 4.340 0.000 0.000 0.209 219 L C 1.527 178.447 176.870 0.084 0.000 1.094 219 L CA 1.108 56.019 54.840 0.118 0.000 0.763 219 L CB -0.184 41.946 42.059 0.118 0.000 0.908 219 L HN 0.269 nan 8.230 nan 0.000 0.437 220 K N -2.139 118.298 120.400 0.063 0.000 3.443 220 K HA -0.215 4.105 4.320 0.000 0.000 0.323 220 K C 0.134 176.755 176.600 0.035 0.000 0.757 220 K CA 1.478 57.789 56.287 0.040 0.000 1.417 220 K CB -0.795 31.729 32.500 0.040 0.000 1.338 220 K HN 0.260 nan 8.250 nan 0.000 0.459 221 Q N 0.146 119.974 119.800 0.047 0.000 2.304 221 Q HA 0.522 4.863 4.340 0.000 0.000 0.270 221 Q C 0.399 176.430 176.000 0.051 0.000 1.035 221 Q CA 0.537 56.363 55.803 0.038 0.000 0.781 221 Q CB 2.053 30.811 28.738 0.033 0.000 1.261 221 Q HN 0.430 nan 8.270 nan 0.000 0.444 222 G N 2.031 110.854 108.800 0.038 0.000 2.642 222 G HA2 -0.168 3.792 3.960 0.000 0.000 0.231 222 G HA3 -0.168 3.792 3.960 0.000 0.000 0.231 222 G C -0.574 174.368 174.900 0.069 0.000 1.338 222 G CA -0.163 44.965 45.100 0.047 0.000 0.883 222 G HN 0.618 nan 8.290 nan 0.000 0.570 223 S N -1.116 114.645 115.700 0.102 0.000 2.732 223 S HA 0.868 5.338 4.470 0.000 0.000 0.293 223 S C 0.594 175.302 174.600 0.180 0.000 1.159 223 S CA 0.242 58.504 58.200 0.104 0.000 0.847 223 S CB 1.480 64.717 63.200 0.061 0.000 1.169 223 S HN 2.141 nan 8.310 nan 0.000 0.501 224 A N 0.346 123.221 122.820 0.091 0.000 2.466 224 A HA 0.560 4.880 4.320 0.000 0.000 0.238 224 A C 0.101 177.745 177.584 0.099 0.000 1.074 224 A CA 0.253 52.295 52.037 0.009 0.000 0.774 224 A CB -0.548 18.442 19.000 -0.017 0.000 1.015 224 A HN 1.047 nan 8.150 nan 0.000 0.498 225 F N -3.020 116.866 119.950 -0.106 0.000 2.897 225 F HA 0.220 4.747 4.527 0.000 0.000 0.377 225 F C 1.149 176.863 175.800 -0.144 0.000 0.917 225 F CA -0.300 57.605 58.000 -0.158 0.000 1.079 225 F CB -0.146 38.707 39.000 -0.245 0.000 1.068 225 F HN 0.470 nan 8.300 nan 0.000 0.581 226 Y N 1.877 122.031 120.300 -0.243 0.000 2.163 226 Y HA 0.049 4.599 4.550 0.000 0.000 0.288 226 Y C 2.753 178.636 175.900 -0.030 0.000 1.136 226 Y CA 1.498 59.541 58.100 -0.096 0.000 1.147 226 Y CB -0.467 37.871 38.460 -0.203 0.000 0.987 226 Y HN 0.243 nan 8.280 nan 0.000 0.509 227 A N 0.106 122.982 122.820 0.093 0.000 1.897 227 A HA -0.065 4.255 4.320 0.000 0.000 0.215 227 A C -0.325 177.296 177.584 0.061 0.000 1.181 227 A CA 1.226 53.298 52.037 0.057 0.000 0.620 227 A CB -1.724 17.290 19.000 0.023 0.000 0.821 227 A HN 0.248 nan 8.150 nan 0.000 0.443 228 P HA -0.138 nan 4.420 nan 0.000 0.215 228 P C 1.786 179.135 177.300 0.081 0.000 1.153 228 P CA 2.046 65.191 63.100 0.074 0.000 0.853 228 P CB -0.092 31.656 31.700 0.080 0.000 0.788 229 A N -0.730 122.151 122.820 0.101 0.000 1.877 229 A HA -0.174 4.146 4.320 0.000 0.000 0.216 229 A C 2.347 179.979 177.584 0.081 0.000 1.186 229 A CA 2.206 54.303 52.037 0.101 0.000 0.620 229 A CB -1.562 17.523 19.000 0.142 0.000 0.822 229 A HN 0.114 nan 8.150 nan 0.000 0.443 230 S N 0.272 116.023 115.700 0.085 0.000 2.368 230 S HA -0.129 4.341 4.470 0.000 0.000 0.225 230 S C 2.279 176.901 174.600 0.037 0.000 1.030 230 S CA 1.485 59.718 58.200 0.055 0.000 0.999 230 S CB -0.330 62.901 63.200 0.052 0.000 0.844 230 S HN 0.639 nan 8.310 nan 0.000 0.459 231 S N 1.176 116.901 115.700 0.042 0.000 2.356 231 S HA -0.069 4.401 4.470 0.000 0.000 0.223 231 S C 2.050 176.671 174.600 0.036 0.000 1.032 231 S CA 1.104 59.325 58.200 0.036 0.000 1.005 231 S CB -0.446 62.781 63.200 0.046 0.000 0.867 231 S HN 0.332 nan 8.310 nan 0.000 0.449 232 V N 1.588 121.528 119.914 0.044 0.000 2.343 232 V HA -0.143 3.977 4.120 0.000 0.000 0.247 232 V C 2.296 178.407 176.094 0.029 0.000 1.051 232 V CA 1.449 63.774 62.300 0.040 0.000 1.036 232 V CB -0.742 31.109 31.823 0.046 0.000 0.654 232 V HN 0.345 nan 8.190 nan 0.000 0.451 233 V N -0.167 119.761 119.914 0.024 0.000 2.515 233 V HA -0.271 3.849 4.120 0.000 0.000 0.250 233 V C 2.414 178.510 176.094 0.004 0.000 1.058 233 V CA 2.166 64.471 62.300 0.009 0.000 1.064 233 V CB -0.576 31.247 31.823 -0.000 0.000 0.675 233 V HN 0.665 nan 8.190 nan 0.000 0.461 234 E N -0.175 120.029 120.200 0.006 0.000 2.110 234 E HA -0.242 4.108 4.350 0.000 0.000 0.193 234 E C 2.247 178.850 176.600 0.004 0.000 0.988 234 E CA 1.534 57.934 56.400 0.001 0.000 0.804 234 E CB -0.115 29.585 29.700 -0.000 0.000 0.745 234 E HN 0.561 nan 8.360 nan 0.000 0.458 235 M N -0.225 119.382 119.600 0.012 0.000 2.099 235 M HA -0.159 4.321 4.480 0.000 0.000 0.262 235 M C 2.325 178.635 176.300 0.016 0.000 1.067 235 M CA 1.028 56.338 55.300 0.016 0.000 1.124 235 M CB -0.047 32.568 32.600 0.025 0.000 1.353 235 M HN 0.050 nan 8.290 nan 0.000 0.410 236 V N 0.602 120.525 119.914 0.016 0.000 2.287 236 V HA -0.303 3.817 4.120 0.000 0.000 0.248 236 V C 2.281 178.380 176.094 0.008 0.000 1.053 236 V CA 2.325 64.634 62.300 0.014 0.000 1.027 236 V CB -0.847 30.983 31.823 0.011 0.000 0.646 236 V HN 0.559 nan 8.190 nan 0.000 0.447 237 E N -0.131 120.070 120.200 0.001 0.000 2.085 237 E HA -0.271 4.079 4.350 0.000 0.000 0.194 237 E C 2.408 179.008 176.600 0.001 0.000 0.994 237 E CA 1.638 58.036 56.400 -0.003 0.000 0.801 237 E CB -0.250 29.444 29.700 -0.010 0.000 0.743 237 E HN 0.524 nan 8.360 nan 0.000 0.453 238 S N -0.151 115.551 115.700 0.003 0.000 2.368 238 S HA -0.133 4.337 4.470 0.000 0.000 0.225 238 S C 1.959 176.565 174.600 0.011 0.000 1.030 238 S CA 1.214 59.417 58.200 0.005 0.000 0.999 238 S CB -0.258 62.945 63.200 0.006 0.000 0.844 238 S HN 0.353 nan 8.310 nan 0.000 0.459 239 I N 0.706 121.285 120.570 0.015 0.000 2.233 239 I HA -0.100 4.070 4.170 0.000 0.000 0.243 239 I C 2.283 178.410 176.117 0.016 0.000 1.093 239 I CA 0.897 62.208 61.300 0.019 0.000 1.380 239 I CB -0.426 37.589 38.000 0.024 0.000 1.067 239 I HN 0.184 nan 8.210 nan 0.000 0.413 240 V N 1.168 121.090 119.914 0.013 0.000 2.343 240 V HA -0.232 3.888 4.120 0.000 0.000 0.247 240 V C 2.021 178.120 176.094 0.009 0.000 1.051 240 V CA 1.596 63.902 62.300 0.011 0.000 1.036 240 V CB -0.431 31.396 31.823 0.006 0.000 0.654 240 V HN 0.387 nan 8.190 nan 0.000 0.451 241 L N -0.184 121.042 121.223 0.006 0.000 2.611 241 L HA 0.226 4.566 4.340 0.000 0.000 0.229 241 L C 0.765 177.639 176.870 0.006 0.000 1.137 241 L CA 0.195 55.038 54.840 0.005 0.000 0.901 241 L CB -0.544 41.515 42.059 0.000 0.000 1.098 241 L HN 0.383 nan 8.230 nan 0.000 0.456 242 D N 1.275 121.680 120.400 0.010 0.000 2.697 242 D HA -0.215 4.425 4.640 0.000 0.000 0.235 242 D C 1.302 177.608 176.300 0.010 0.000 1.167 242 D CA 0.551 54.558 54.000 0.012 0.000 0.656 242 D CB -0.119 40.688 40.800 0.012 0.000 1.025 242 D HN 0.306 nan 8.370 nan 0.000 0.419 243 R N 0.944 121.448 120.500 0.007 0.000 2.193 243 R HA -0.007 4.333 4.340 0.000 0.000 0.213 243 R C 0.801 177.105 176.300 0.006 0.000 1.055 243 R CA 0.651 56.753 56.100 0.004 0.000 0.995 243 R CB 0.124 30.423 30.300 -0.001 0.000 0.893 243 R HN 0.120 nan 8.270 nan 0.000 0.459 244 K N 0.841 121.249 120.400 0.013 0.000 3.167 244 K HA -0.131 4.189 4.320 0.000 0.000 0.272 244 K C -0.670 175.935 176.600 0.009 0.000 1.137 244 K CA 0.569 56.869 56.287 0.022 0.000 0.800 244 K CB -1.282 31.235 32.500 0.027 0.000 1.253 244 K HN 0.178 nan 8.250 nan 0.000 0.497 245 R N 0.009 120.508 120.500 -0.003 0.000 2.784 245 R HA 0.222 4.562 4.340 0.000 0.000 0.266 245 R C 0.558 176.834 176.300 -0.041 0.000 1.044 245 R CA -0.307 55.778 56.100 -0.025 0.000 1.151 245 R CB 0.471 30.758 30.300 -0.021 0.000 1.037 245 R HN -0.012 nan 8.270 nan 0.000 0.478 246 V N 4.967 124.825 119.914 -0.094 0.000 2.313 246 V HA 0.369 4.489 4.120 0.000 0.000 0.278 246 V C 0.001 176.018 176.094 -0.130 0.000 1.017 246 V CA -0.398 61.796 62.300 -0.176 0.000 0.823 246 V CB 0.819 32.431 31.823 -0.350 0.000 1.010 246 V HN 0.430 nan 8.190 nan 0.000 0.443 247 L N 7.148 128.324 121.223 -0.077 0.000 2.401 247 L HA 0.611 4.951 4.340 0.000 0.000 0.266 247 L C -2.598 174.258 176.870 -0.023 0.000 0.991 247 L CA -1.929 52.884 54.840 -0.045 0.000 0.818 247 L CB 3.344 45.392 42.059 -0.019 0.000 1.321 247 L HN 0.339 nan 8.230 nan 0.000 0.413 248 P HA 0.236 nan 4.420 nan 0.000 0.282 248 P C -1.112 176.188 177.300 0.000 0.000 1.274 248 P CA -0.229 62.868 63.100 -0.005 0.000 0.770 248 P CB 1.010 32.710 31.700 -0.000 0.000 0.867 249 C N 2.460 121.763 119.300 0.004 0.000 3.154 249 C HA 0.773 5.233 4.460 0.000 0.000 0.312 249 C C 0.329 175.326 174.990 0.013 0.000 1.349 249 C CA -0.697 58.330 59.018 0.014 0.000 1.518 249 C CB 1.791 29.549 27.740 0.030 0.000 1.934 249 C HN 0.600 nan 8.230 nan 0.000 0.462 250 A N 1.139 123.984 122.820 0.042 0.000 2.302 250 A HA 0.683 5.004 4.320 0.000 0.000 0.295 250 A C -0.216 177.461 177.584 0.154 0.000 1.235 250 A CA -0.100 51.989 52.037 0.086 0.000 0.876 250 A CB -0.060 19.009 19.000 0.115 0.000 1.133 250 A HN 1.727 nan 8.150 nan 0.000 0.533 251 V N 0.151 120.081 119.914 0.028 0.000 3.159 251 V HA 0.934 5.054 4.120 0.000 0.000 0.308 251 V C 0.248 175.892 176.094 -0.751 0.000 1.190 251 V CA -0.380 61.806 62.300 -0.191 0.000 1.037 251 V CB 1.357 33.091 31.823 -0.148 0.000 1.060 251 V HN 1.284 nan 8.190 nan 0.000 0.437 252 G N 2.177 110.139 108.800 -1.397 0.000 2.358 252 G HA2 0.541 4.501 3.960 0.000 0.000 0.273 252 G HA3 0.541 4.501 3.960 0.000 0.000 0.273 252 G C -0.463 174.045 174.900 -0.654 0.000 1.215 252 G CA -0.520 43.681 45.100 -1.497 0.000 0.910 252 G HN 0.801 nan 8.290 nan 0.000 0.467 253 L N 1.760 122.727 121.223 -0.428 0.000 2.421 253 L HA 0.401 4.741 4.340 0.000 0.000 0.263 253 L C 0.590 177.362 176.870 -0.164 0.000 1.122 253 L CA -0.407 54.306 54.840 -0.212 0.000 0.804 253 L CB 1.430 43.425 42.059 -0.105 0.000 1.150 253 L HN 0.633 nan 8.230 nan 0.000 0.457 254 E N 0.642 120.783 120.200 -0.098 0.000 3.306 254 E HA 0.301 4.651 4.350 0.000 0.000 0.197 254 E C 0.620 177.199 176.600 -0.034 0.000 0.980 254 E CA 0.282 56.642 56.400 -0.068 0.000 1.259 254 E CB 1.092 30.750 29.700 -0.071 0.000 1.112 254 E HN 0.985 nan 8.360 nan 0.000 0.458 255 G N 0.792 109.582 108.800 -0.017 0.000 2.617 255 G HA2 -0.233 3.727 3.960 0.000 0.000 0.197 255 G HA3 -0.233 3.727 3.960 0.000 0.000 0.197 255 G C 0.136 175.045 174.900 0.014 0.000 1.017 255 G CA -0.825 44.273 45.100 -0.003 0.000 0.713 255 G HN 0.189 nan 8.290 nan 0.000 0.481 256 Q N -0.273 119.541 119.800 0.023 0.000 2.326 256 Q HA 0.422 4.762 4.340 0.000 0.000 0.314 256 Q C 0.582 176.692 176.000 0.183 0.000 1.091 256 Q CA 0.930 56.751 55.803 0.030 0.000 0.974 256 Q CB -0.184 28.614 28.738 0.100 0.000 1.220 256 Q HN 0.721 nan 8.270 nan 0.000 0.398 257 Y N -0.407 119.886 120.300 -0.011 0.000 4.798 257 Y HA -0.291 4.259 4.550 0.000 0.000 0.237 257 Y C 1.232 177.128 175.900 -0.007 0.000 1.017 257 Y CA 1.098 59.196 58.100 -0.003 0.000 2.010 257 Y CB -1.844 36.615 38.460 -0.002 0.000 1.582 257 Y HN 1.014 nan 8.280 nan 0.000 0.621 258 G N 0.073 108.926 108.800 0.087 0.000 2.176 258 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 258 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 258 G C -0.135 174.799 174.900 0.057 0.000 1.024 258 G CA 0.255 45.387 45.100 0.054 0.000 0.755 258 G HN 0.534 nan 8.290 nan 0.000 0.507 259 I N 0.066 120.679 120.570 0.071 0.000 2.465 259 I HA 0.528 4.698 4.170 0.000 0.000 0.291 259 I C -0.676 175.449 176.117 0.014 0.000 1.014 259 I CA -0.882 60.441 61.300 0.039 0.000 1.093 259 I CB 2.100 40.121 38.000 0.034 0.000 1.267 259 I HN 0.077 nan 8.210 nan 0.000 0.431 260 D N 5.381 125.780 120.400 -0.001 0.000 2.575 260 D HA 0.443 5.083 4.640 0.000 0.000 0.236 260 D C 0.193 176.481 176.300 -0.019 0.000 1.075 260 D CA -0.144 53.847 54.000 -0.015 0.000 0.860 260 D CB 1.363 42.163 40.800 -0.000 0.000 1.475 260 D HN 0.395 nan 8.370 nan 0.000 0.474 261 K N -0.324 120.052 120.400 -0.041 0.000 8.070 261 K HA -0.199 4.121 4.320 0.000 0.000 0.487 261 K C 0.503 177.080 176.600 -0.038 0.000 0.363 261 K CA 1.862 58.140 56.287 -0.015 0.000 1.957 261 K CB -2.938 29.601 32.500 0.064 0.000 0.676 261 K HN 0.631 nan 8.250 nan 0.000 0.908 262 T N 2.104 116.650 114.554 -0.013 0.000 2.946 262 T HA 0.236 4.586 4.350 0.000 0.000 0.312 262 T C 0.052 174.738 174.700 -0.024 0.000 1.066 262 T CA -0.107 62.006 62.100 0.021 0.000 1.138 262 T CB -0.093 68.775 68.868 -0.000 0.000 1.014 262 T HN 0.085 nan 8.240 nan 0.000 0.544 263 F N 3.985 123.902 119.950 -0.055 0.000 2.427 263 F HA 0.554 5.081 4.527 0.000 0.000 0.352 263 F C 0.432 176.194 175.800 -0.063 0.000 1.100 263 F CA -0.219 57.749 58.000 -0.053 0.000 1.191 263 F CB 1.137 40.138 39.000 0.003 0.000 1.128 263 F HN 0.329 nan 8.300 nan 0.000 0.533 264 V N 1.586 121.505 119.914 0.007 0.000 3.087 264 V HA 0.552 4.672 4.120 0.000 0.000 0.306 264 V C -0.057 175.995 176.094 -0.071 0.000 1.187 264 V CA -1.311 60.962 62.300 -0.046 0.000 0.999 264 V CB 2.105 33.860 31.823 -0.114 0.000 1.049 264 V HN 0.846 nan 8.190 nan 0.000 0.431 265 G N 1.794 110.543 108.800 -0.085 0.000 2.360 265 G HA2 0.560 4.520 3.960 0.000 0.000 0.279 265 G HA3 0.560 4.520 3.960 0.000 0.000 0.279 265 G C -0.473 174.355 174.900 -0.120 0.000 1.189 265 G CA 0.182 45.233 45.100 -0.083 0.000 0.941 265 G HN 1.189 nan 8.290 nan 0.000 0.445 266 V N 0.484 120.349 119.914 -0.083 0.000 3.147 266 V HA 0.732 4.852 4.120 0.000 0.000 0.306 266 V C -2.938 173.171 176.094 0.026 0.000 1.209 266 V CA -2.979 59.282 62.300 -0.065 0.000 1.023 266 V CB 2.199 33.977 31.823 -0.076 0.000 1.059 266 V HN 0.437 nan 8.190 nan 0.000 0.435 267 P HA 0.445 nan 4.420 nan 0.000 0.271 267 P C -0.629 176.770 177.300 0.165 0.000 1.220 267 P CA 0.087 63.219 63.100 0.053 0.000 0.768 267 P CB 0.990 32.688 31.700 -0.002 0.000 0.848 268 V N 0.380 120.360 119.914 0.109 0.000 3.007 268 V HA 0.567 4.687 4.120 0.000 0.000 0.311 268 V C -0.672 175.519 176.094 0.162 0.000 1.120 268 V CA -1.314 61.112 62.300 0.210 0.000 0.980 268 V CB 2.387 34.275 31.823 0.108 0.000 1.033 268 V HN 0.294 nan 8.190 nan 0.000 0.429 269 K N 2.750 123.311 120.400 0.269 0.000 2.264 269 K HA 0.567 4.887 4.320 0.000 0.000 0.277 269 K C -1.445 175.213 176.600 0.096 0.000 1.067 269 K CA -0.646 55.754 56.287 0.188 0.000 0.900 269 K CB 1.026 33.690 32.500 0.272 0.000 1.124 269 K HN 0.645 nan 8.250 nan 0.000 0.469 270 L N 3.824 125.081 121.223 0.057 0.000 2.264 270 L HA 0.523 4.863 4.340 0.000 0.000 0.289 270 L C 0.538 177.428 176.870 0.033 0.000 1.044 270 L CA 0.203 55.067 54.840 0.040 0.000 0.807 270 L CB 1.156 43.232 42.059 0.029 0.000 1.192 270 L HN 0.878 nan 8.230 nan 0.000 0.425 271 G N 2.964 111.784 108.800 0.032 0.000 3.086 271 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 271 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 271 G C 0.536 175.451 174.900 0.025 0.000 1.343 271 G CA -0.409 44.706 45.100 0.026 0.000 0.895 271 G HN 0.601 nan 8.290 nan 0.000 0.557 272 R N -0.743 119.770 120.500 0.022 0.000 2.241 272 R HA 0.038 4.378 4.340 0.000 0.000 0.224 272 R C 0.496 176.811 176.300 0.026 0.000 1.101 272 R CA 1.253 57.366 56.100 0.022 0.000 0.995 272 R CB -0.058 30.253 30.300 0.019 0.000 0.870 272 R HN 0.281 nan 8.270 nan 0.000 0.463 273 N N 0.563 119.279 118.700 0.026 0.000 2.235 273 N HA 0.112 4.852 4.740 0.000 0.000 0.209 273 N C 0.532 176.062 175.510 0.033 0.000 1.122 273 N CA 0.825 53.892 53.050 0.028 0.000 0.845 273 N CB 1.366 39.867 38.487 0.024 0.000 1.004 273 N HN 0.499 nan 8.380 nan 0.000 0.499 274 G N 0.518 109.339 108.800 0.035 0.000 2.520 274 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 274 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 274 G C -0.420 174.501 174.900 0.035 0.000 1.161 274 G CA -0.256 44.867 45.100 0.039 0.000 0.946 274 G HN 0.048 nan 8.290 nan 0.000 0.565 275 V N 2.140 122.072 119.914 0.030 0.000 2.397 275 V HA 0.312 4.432 4.120 0.000 0.000 0.262 275 V C 1.160 177.264 176.094 0.017 0.000 1.047 275 V CA 1.345 63.659 62.300 0.024 0.000 1.003 275 V CB 0.816 32.639 31.823 0.001 0.000 1.037 275 V HN 0.688 nan 8.190 nan 0.000 0.480 276 E N 3.465 123.681 120.200 0.027 0.000 2.476 276 E HA 0.156 4.506 4.350 0.000 0.000 0.199 276 E C 0.465 177.062 176.600 -0.006 0.000 1.021 276 E CA 0.009 56.417 56.400 0.014 0.000 0.907 276 E CB 0.823 30.537 29.700 0.023 0.000 0.974 276 E HN 0.781 nan 8.360 nan 0.000 0.489 277 Q N 0.754 120.556 119.800 0.002 0.000 2.541 277 Q HA 0.281 4.621 4.340 0.000 0.000 0.259 277 Q C -1.980 174.000 176.000 -0.033 0.000 0.974 277 Q CA -0.297 55.461 55.803 -0.075 0.000 0.955 277 Q CB 1.313 29.954 28.738 -0.162 0.000 1.517 277 Q HN 0.040 nan 8.270 nan 0.000 0.412 278 I N 4.013 124.522 120.570 -0.102 0.000 2.354 278 I HA 0.344 4.515 4.170 0.000 0.000 0.292 278 I C -1.040 175.034 176.117 -0.072 0.000 0.989 278 I CA -0.783 60.519 61.300 0.005 0.000 1.188 278 I CB 0.856 38.853 38.000 -0.005 0.000 1.342 278 I HN 0.590 nan 8.210 nan 0.000 0.457 279 Y N 4.323 124.648 120.300 0.042 0.000 2.313 279 Y HA 0.274 4.825 4.550 0.000 0.000 0.332 279 Y C 0.426 176.386 175.900 0.100 0.000 1.071 279 Y CA -0.667 57.456 58.100 0.040 0.000 1.169 279 Y CB 0.956 39.431 38.460 0.025 0.000 1.192 279 Y HN 0.472 nan 8.280 nan 0.000 0.487 280 E N 5.512 125.750 120.200 0.064 0.000 2.121 280 E HA 0.362 4.712 4.350 0.000 0.000 0.255 280 E C -0.937 175.586 176.600 -0.127 0.000 0.906 280 E CA -0.494 55.770 56.400 -0.227 0.000 0.745 280 E CB 0.206 29.675 29.700 -0.384 0.000 1.155 280 E HN 0.683 nan 8.360 nan 0.000 0.424 281 I N 1.150 121.760 120.570 0.066 0.000 2.532 281 I HA 0.379 4.549 4.170 0.000 0.000 0.292 281 I C -0.129 176.079 176.117 0.152 0.000 1.014 281 I CA -0.967 60.435 61.300 0.171 0.000 1.340 281 I CB 1.078 39.277 38.000 0.332 0.000 1.422 281 I HN 0.247 nan 8.210 nan 0.000 0.528 282 N N 6.855 125.669 118.700 0.190 0.000 2.406 282 N HA 0.257 4.997 4.740 0.000 0.000 0.269 282 N C -0.647 174.932 175.510 0.114 0.000 1.210 282 N CA 0.180 53.300 53.050 0.117 0.000 0.966 282 N CB 0.451 39.002 38.487 0.107 0.000 1.293 282 N HN 0.519 nan 8.380 nan 0.000 0.491 283 L N 1.767 123.052 121.223 0.104 0.000 2.334 283 L HA 0.210 4.550 4.340 0.000 0.000 0.277 283 L C 0.794 177.683 176.870 0.032 0.000 1.075 283 L CA -1.129 53.760 54.840 0.081 0.000 0.804 283 L CB 0.787 42.942 42.059 0.159 0.000 1.174 283 L HN 0.430 nan 8.230 nan 0.000 0.438 284 D N 0.835 121.234 120.400 -0.003 0.000 2.360 284 D HA -0.029 4.611 4.640 0.000 0.000 0.242 284 D C 0.749 177.056 176.300 0.012 0.000 1.184 284 D CA -0.511 53.486 54.000 -0.005 0.000 0.930 284 D CB 0.634 41.420 40.800 -0.024 0.000 1.161 284 D HN 0.477 nan 8.370 nan 0.000 0.447 285 Q N 1.233 121.039 119.800 0.009 0.000 2.118 285 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 285 Q C 1.868 177.877 176.000 0.015 0.000 0.998 285 Q CA 3.053 58.864 55.803 0.013 0.000 0.872 285 Q CB -0.938 27.805 28.738 0.008 0.000 0.925 285 Q HN 0.635 nan 8.270 nan 0.000 0.414 286 A N 0.280 123.105 122.820 0.009 0.000 1.877 286 A HA -0.191 4.129 4.320 0.000 0.000 0.216 286 A C 1.901 179.493 177.584 0.014 0.000 1.186 286 A CA 1.821 53.863 52.037 0.009 0.000 0.620 286 A CB -0.779 18.223 19.000 0.003 0.000 0.822 286 A HN 0.531 nan 8.150 nan 0.000 0.443 287 D N -0.349 120.061 120.400 0.017 0.000 2.149 287 D HA -0.072 4.568 4.640 0.000 0.000 0.201 287 D C 1.913 178.238 176.300 0.041 0.000 0.972 287 D CA 0.664 54.679 54.000 0.026 0.000 0.835 287 D CB -0.294 40.523 40.800 0.029 0.000 0.966 287 D HN 0.406 nan 8.370 nan 0.000 0.476 288 L N 0.666 121.923 121.223 0.057 0.000 2.093 288 L HA -0.180 4.160 4.340 0.000 0.000 0.208 288 L C 1.994 178.895 176.870 0.053 0.000 1.085 288 L CA 1.297 56.187 54.840 0.083 0.000 0.755 288 L CB -0.028 42.084 42.059 0.087 0.000 0.904 288 L HN -0.094 nan 8.230 nan 0.000 0.435 289 D N -0.219 120.201 120.400 0.034 0.000 2.084 289 D HA -0.220 4.420 4.640 0.000 0.000 0.194 289 D C 2.262 178.572 176.300 0.016 0.000 0.990 289 D CA 1.453 55.466 54.000 0.023 0.000 0.826 289 D CB -0.041 40.768 40.800 0.016 0.000 0.971 289 D HN 0.259 nan 8.370 nan 0.000 0.453 290 L N -0.215 121.015 121.223 0.012 0.000 1.970 290 L HA -0.165 4.175 4.340 0.000 0.000 0.212 290 L C 2.571 179.439 176.870 -0.004 0.000 1.071 290 L CA 0.911 55.752 54.840 0.003 0.000 0.751 290 L CB -0.845 41.215 42.059 0.001 0.000 0.889 290 L HN 0.198 nan 8.230 nan 0.000 0.432 291 L N -0.101 121.117 121.223 -0.008 0.000 1.997 291 L HA -0.315 4.025 4.340 0.000 0.000 0.216 291 L C 2.667 179.522 176.870 -0.026 0.000 1.074 291 L CA 1.947 56.765 54.840 -0.037 0.000 0.763 291 L CB -0.632 41.391 42.059 -0.061 0.000 0.890 291 L HN 0.295 nan 8.230 nan 0.000 0.434 292 Q N -0.827 118.975 119.800 0.003 0.000 2.084 292 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 292 Q C 2.271 178.273 176.000 0.002 0.000 0.978 292 Q CA 1.816 57.624 55.803 0.010 0.000 0.844 292 Q CB -0.327 28.427 28.738 0.026 0.000 0.898 292 Q HN 0.557 nan 8.270 nan 0.000 0.426 293 K N 0.695 121.096 120.400 0.002 0.000 2.009 293 K HA -0.169 4.151 4.320 0.000 0.000 0.210 293 K C 2.129 178.727 176.600 -0.003 0.000 1.049 293 K CA 1.764 58.052 56.287 0.001 0.000 0.929 293 K CB -0.020 32.480 32.500 0.002 0.000 0.714 293 K HN 0.039 nan 8.250 nan 0.000 0.440 294 S N 0.758 116.453 115.700 -0.008 0.000 2.368 294 S HA -0.124 4.347 4.470 0.000 0.000 0.225 294 S C 2.103 176.696 174.600 -0.012 0.000 1.030 294 S CA 1.113 59.306 58.200 -0.011 0.000 0.999 294 S CB -0.338 62.850 63.200 -0.019 0.000 0.844 294 S HN 0.542 nan 8.310 nan 0.000 0.459 295 A N 1.927 124.737 122.820 -0.017 0.000 1.940 295 A HA -0.168 4.152 4.320 0.000 0.000 0.219 295 A C 2.066 179.644 177.584 -0.010 0.000 1.176 295 A CA 1.535 53.563 52.037 -0.016 0.000 0.631 295 A CB -0.437 18.550 19.000 -0.021 0.000 0.814 295 A HN 0.440 nan 8.150 nan 0.000 0.446 296 K N -0.678 119.718 120.400 -0.006 0.000 2.155 296 K HA -0.024 4.296 4.320 0.000 0.000 0.203 296 K C 1.741 178.338 176.600 -0.005 0.000 1.052 296 K CA 0.955 57.240 56.287 -0.004 0.000 0.948 296 K CB -0.209 32.291 32.500 0.000 0.000 0.728 296 K HN 0.406 nan 8.250 nan 0.000 0.448 297 I N 0.784 121.352 120.570 -0.004 0.000 2.202 297 I HA -0.202 3.968 4.170 0.000 0.000 0.242 297 I C 2.320 178.434 176.117 -0.005 0.000 1.091 297 I CA 1.193 62.492 61.300 -0.002 0.000 1.368 297 I CB -1.014 36.986 38.000 0.001 0.000 1.058 297 I HN -0.108 nan 8.210 nan 0.000 0.410 298 V N 0.910 120.820 119.914 -0.006 0.000 2.490 298 V HA -0.272 3.848 4.120 0.000 0.000 0.250 298 V C 2.316 178.390 176.094 -0.033 0.000 1.061 298 V CA 1.812 64.106 62.300 -0.009 0.000 1.064 298 V CB -0.576 31.248 31.823 0.003 0.000 0.670 298 V HN 0.415 nan 8.190 nan 0.000 0.461 299 D N -0.449 119.933 120.400 -0.031 0.000 2.149 299 D HA -0.130 4.510 4.640 0.000 0.000 0.201 299 D C 2.164 178.443 176.300 -0.034 0.000 0.972 299 D CA 1.058 55.031 54.000 -0.045 0.000 0.835 299 D CB 0.212 40.998 40.800 -0.023 0.000 0.966 299 D HN 0.590 nan 8.370 nan 0.000 0.476 300 E N 0.517 120.707 120.200 -0.017 0.000 2.028 300 E HA -0.140 4.211 4.350 0.000 0.000 0.191 300 E C 1.958 178.553 176.600 -0.007 0.000 0.988 300 E CA 0.677 57.073 56.400 -0.007 0.000 0.799 300 E CB -0.203 29.496 29.700 -0.001 0.000 0.755 300 E HN 0.377 nan 8.360 nan 0.000 0.447 301 N N 0.516 119.211 118.700 -0.008 0.000 2.061 301 N HA -0.190 4.550 4.740 0.000 0.000 0.193 301 N C 2.030 177.539 175.510 -0.000 0.000 1.030 301 N CA 1.353 54.403 53.050 -0.000 0.000 0.856 301 N CB -0.278 38.211 38.487 0.003 0.000 1.023 301 N HN 0.170 nan 8.380 nan 0.000 0.424 302 C N 1.245 120.526 119.300 -0.031 0.000 2.411 302 C HA -0.083 4.377 4.460 0.000 0.000 0.279 302 C C 2.627 177.626 174.990 0.014 0.000 1.288 302 C CA 0.408 59.406 59.018 -0.035 0.000 1.764 302 C CB -0.926 26.646 27.740 -0.280 0.000 1.974 302 C HN 0.457 nan 8.230 nan 0.000 0.498 303 K N 0.806 121.206 120.400 -0.000 0.000 2.002 303 K HA -0.116 4.204 4.320 0.000 0.000 0.209 303 K C 1.909 178.525 176.600 0.026 0.000 1.048 303 K CA 1.566 57.865 56.287 0.020 0.000 0.930 303 K CB -0.301 32.206 32.500 0.012 0.000 0.714 303 K HN 0.442 nan 8.250 nan 0.000 0.438 304 M N 1.303 120.914 119.600 0.019 0.000 2.549 304 M HA -0.032 4.448 4.480 0.000 0.000 0.260 304 M C 0.741 177.055 176.300 0.023 0.000 1.076 304 M CA 0.675 55.986 55.300 0.018 0.000 1.090 304 M CB -0.112 32.496 32.600 0.014 0.000 1.418 304 M HN 0.098 nan 8.290 nan 0.000 0.486 305 L N 0.000 121.243 121.223 0.033 0.000 2.949 305 L HA 0.000 4.340 4.340 0.000 0.000 0.249 305 L CA 0.000 54.863 54.840 0.038 0.000 0.813 305 L CB 0.000 42.091 42.059 0.054 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502