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_B DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVIITAGLX XXXXXXXXDL 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 0.000 176.312 176.300 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 32.610 32.600 0.017 0.000 1.302 2 K N 5.562 125.975 120.400 0.022 0.000 2.463 2 K HA 0.794 5.114 4.320 -0.001 0.000 0.255 2 K C -1.757 174.856 176.600 0.022 0.000 0.942 2 K CA -0.459 55.841 56.287 0.021 0.000 0.814 2 K CB 1.143 33.656 32.500 0.021 0.000 1.122 2 K HN 0.840 nan 8.250 nan 0.000 0.425 3 I N 2.906 123.487 120.570 0.018 0.000 2.433 3 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 3 I C -0.341 175.784 176.117 0.015 0.000 1.001 3 I CA -0.801 60.510 61.300 0.019 0.000 1.119 3 I CB 2.317 40.326 38.000 0.014 0.000 1.289 3 I HN 0.524 nan 8.210 nan 0.000 0.438 4 T N 5.382 119.947 114.554 0.019 0.000 2.807 4 T HA 0.478 4.827 4.350 -0.001 0.000 0.279 4 T C -0.439 174.269 174.700 0.012 0.000 0.993 4 T CA -0.414 61.691 62.100 0.008 0.000 0.970 4 T CB 1.794 70.671 68.868 0.015 0.000 0.950 4 T HN 0.177 nan 8.240 nan 0.000 0.441 5 V N 5.378 125.291 119.914 -0.001 0.000 2.357 5 V HA 0.423 4.543 4.120 -0.001 0.000 0.284 5 V C -0.279 175.808 176.094 -0.011 0.000 1.018 5 V CA -0.920 61.382 62.300 0.004 0.000 0.841 5 V CB 1.275 33.102 31.823 0.006 0.000 0.991 5 V HN 0.724 nan 8.190 nan 0.000 0.437 6 I N 4.261 124.835 120.570 0.007 0.000 2.315 6 I HA 0.660 4.830 4.170 -0.001 0.000 0.291 6 I C 0.796 176.916 176.117 0.004 0.000 1.006 6 I CA 0.176 61.478 61.300 0.003 0.000 1.265 6 I CB 0.531 38.567 38.000 0.061 0.000 1.387 6 I HN 0.889 nan 8.210 nan 0.000 0.475 7 G N 4.783 113.573 108.800 -0.016 0.000 3.373 7 G HA2 0.113 4.073 3.960 -0.001 0.000 0.685 7 G HA3 0.113 4.073 3.960 -0.001 0.000 0.685 7 G C -0.032 174.849 174.900 -0.032 0.000 1.166 7 G CA -0.326 44.763 45.100 -0.018 0.000 1.063 7 G HN 0.957 nan 8.290 nan 0.000 0.481 8 A N 1.689 124.483 122.820 -0.044 0.000 2.640 8 A HA 0.730 5.050 4.320 -0.001 0.000 0.282 8 A C 1.597 179.136 177.584 -0.076 0.000 1.357 8 A CA 1.261 53.267 52.037 -0.053 0.000 0.946 8 A CB -0.231 18.738 19.000 -0.052 0.000 1.065 8 A HN 1.992 nan 8.150 nan 0.000 0.541 9 G N -0.329 108.420 108.800 -0.084 0.000 2.546 9 G HA2 0.119 4.079 3.960 -0.001 0.000 0.239 9 G HA3 0.119 4.079 3.960 -0.001 0.000 0.239 9 G C 0.812 175.588 174.900 -0.207 0.000 1.476 9 G CA -0.141 44.883 45.100 -0.127 0.000 1.064 9 G HN 0.313 nan 8.290 nan 0.000 0.561 10 N N -0.979 117.529 118.700 -0.318 0.000 2.120 10 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 10 N C 2.350 177.624 175.510 -0.394 0.000 1.024 10 N CA 1.179 53.846 53.050 -0.639 0.000 0.852 10 N CB -0.290 37.587 38.487 -1.017 0.000 1.003 10 N HN 0.163 nan 8.380 nan 0.000 0.424 11 V N 0.707 120.536 119.914 -0.142 0.000 2.346 11 V HA -0.037 4.082 4.120 -0.001 0.000 0.244 11 V C 2.515 178.611 176.094 0.003 0.000 1.037 11 V CA 1.849 64.152 62.300 0.005 0.000 1.029 11 V CB -1.146 30.703 31.823 0.044 0.000 0.663 11 V HN 0.284 nan 8.190 nan 0.000 0.454 12 G N -0.103 108.684 108.800 -0.021 0.000 2.446 12 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 12 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 12 G C 1.747 176.647 174.900 0.000 0.000 1.168 12 G CA 1.211 46.307 45.100 -0.006 0.000 0.771 12 G HN 0.596 nan 8.290 nan 0.000 0.551 13 A N 0.127 122.929 122.820 -0.030 0.000 1.898 13 A HA 0.039 4.358 4.320 -0.001 0.000 0.216 13 A C 2.533 180.156 177.584 0.066 0.000 1.181 13 A CA 2.346 54.379 52.037 -0.006 0.000 0.620 13 A CB -0.887 18.075 19.000 -0.063 0.000 0.819 13 A HN 0.286 nan 8.150 nan 0.000 0.442 14 T N -0.042 114.548 114.554 0.060 0.000 2.788 14 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 14 T C 1.977 176.788 174.700 0.185 0.000 1.044 14 T CA 1.951 64.162 62.100 0.185 0.000 1.139 14 T CB -0.514 68.486 68.868 0.219 0.000 0.867 14 T HN 0.552 nan 8.240 nan 0.000 0.454 15 T N 1.971 116.592 114.554 0.112 0.000 2.737 15 T HA 0.008 4.358 4.350 -0.001 0.000 0.265 15 T C 2.457 177.194 174.700 0.062 0.000 1.038 15 T CA 1.136 63.282 62.100 0.078 0.000 1.144 15 T CB -0.610 68.291 68.868 0.055 0.000 0.866 15 T HN 0.430 nan 8.240 nan 0.000 0.434 16 A N 1.410 124.274 122.820 0.072 0.000 1.883 16 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 16 A C 2.030 179.671 177.584 0.095 0.000 1.186 16 A CA 1.618 53.694 52.037 0.065 0.000 0.624 16 A CB -1.061 17.979 19.000 0.066 0.000 0.822 16 A HN 0.455 nan 8.150 nan 0.000 0.444 17 F N 0.588 120.524 119.950 -0.023 0.000 2.134 17 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 17 F C 2.313 178.053 175.800 -0.100 0.000 1.097 17 F CA 1.836 59.809 58.000 -0.045 0.000 1.264 17 F CB -0.464 38.548 39.000 0.020 0.000 1.001 17 F HN 0.236 nan 8.300 nan 0.000 0.479 18 R N -0.297 120.101 120.500 -0.170 0.000 2.081 18 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 18 R C 2.168 178.313 176.300 -0.259 0.000 1.131 18 R CA 1.391 57.328 56.100 -0.271 0.000 0.960 18 R CB -0.498 29.752 30.300 -0.083 0.000 0.856 18 R HN 0.286 nan 8.270 nan 0.000 0.436 19 L N 0.722 121.851 121.223 -0.156 0.000 2.017 19 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 19 L C 2.468 179.209 176.870 -0.215 0.000 1.073 19 L CA 2.084 56.844 54.840 -0.133 0.000 0.745 19 L CB -1.157 40.865 42.059 -0.062 0.000 0.894 19 L HN 0.278 nan 8.230 nan 0.000 0.432 20 A N -0.911 121.736 122.820 -0.287 0.000 1.883 20 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 20 A C 2.195 179.258 177.584 -0.869 0.000 1.186 20 A CA 1.835 53.594 52.037 -0.464 0.000 0.624 20 A CB -0.527 18.218 19.000 -0.425 0.000 0.822 20 A HN 0.537 nan 8.150 nan 0.000 0.444 21 E N -0.259 119.345 120.200 -0.994 0.000 2.072 21 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 21 E C 1.814 178.218 176.600 -0.327 0.000 0.985 21 E CA 1.263 57.181 56.400 -0.803 0.000 0.801 21 E CB -0.181 29.146 29.700 -0.623 0.000 0.750 21 E HN 0.581 nan 8.360 nan 0.000 0.452 22 K N 0.565 120.805 120.400 -0.266 0.000 2.504 22 K HA -0.056 4.263 4.320 -0.001 0.000 0.195 22 K C 0.039 176.586 176.600 -0.089 0.000 1.036 22 K CA 0.223 56.428 56.287 -0.138 0.000 0.984 22 K CB 0.061 32.490 32.500 -0.118 0.000 0.788 22 K HN 0.118 nan 8.250 nan 0.000 0.488 23 Q N -0.136 119.600 119.800 -0.107 0.000 2.451 23 Q HA -0.205 4.135 4.340 -0.001 0.000 0.305 23 Q C 0.290 176.276 176.000 -0.023 0.000 1.345 23 Q CA 0.163 55.945 55.803 -0.035 0.000 0.854 23 Q CB -1.939 26.811 28.738 0.021 0.000 1.162 23 Q HN 0.402 nan 8.270 nan 0.000 0.440 24 L N -1.177 120.023 121.223 -0.039 0.000 2.558 24 L HA 0.289 4.629 4.340 -0.001 0.000 0.225 24 L C 0.837 177.703 176.870 -0.007 0.000 1.128 24 L CA 0.612 55.439 54.840 -0.021 0.000 0.868 24 L CB 0.314 42.356 42.059 -0.029 0.000 1.006 24 L HN 0.396 nan 8.230 nan 0.000 0.454 25 A N -0.958 121.861 122.820 -0.003 0.000 2.549 25 A HA 0.440 4.760 4.320 -0.001 0.000 0.297 25 A C 0.508 178.108 177.584 0.027 0.000 1.061 25 A CA -0.632 51.412 52.037 0.011 0.000 0.690 25 A CB 1.446 20.451 19.000 0.009 0.000 1.287 25 A HN 0.007 nan 8.150 nan 0.000 0.402 26 R N 0.044 120.563 120.500 0.033 0.000 2.093 26 R HA 0.047 4.387 4.340 -0.001 0.000 0.224 26 R C -0.349 175.981 176.300 0.050 0.000 1.101 26 R CA 1.178 57.306 56.100 0.046 0.000 0.979 26 R CB 0.190 30.513 30.300 0.039 0.000 0.877 26 R HN 0.823 nan 8.270 nan 0.000 0.441 27 E N 0.525 120.745 120.200 0.034 0.000 2.210 27 E HA 0.292 4.641 4.350 -0.001 0.000 0.266 27 E C -1.697 174.917 176.600 0.022 0.000 0.883 27 E CA -0.686 55.730 56.400 0.027 0.000 0.761 27 E CB 2.293 32.002 29.700 0.015 0.000 1.156 27 E HN -0.092 nan 8.360 nan 0.000 0.412 28 L N 3.355 124.592 121.223 0.023 0.000 2.404 28 L HA 0.368 4.708 4.340 -0.001 0.000 0.272 28 L C -1.639 175.235 176.870 0.007 0.000 0.980 28 L CA -0.749 54.101 54.840 0.018 0.000 0.836 28 L CB 1.853 43.928 42.059 0.026 0.000 1.238 28 L HN 0.338 nan 8.230 nan 0.000 0.408 29 V N 6.061 125.970 119.914 -0.008 0.000 2.384 29 V HA 0.433 4.553 4.120 -0.001 0.000 0.287 29 V C -0.082 175.989 176.094 -0.037 0.000 1.020 29 V CA -0.586 61.696 62.300 -0.030 0.000 0.850 29 V CB 1.714 33.508 31.823 -0.048 0.000 0.987 29 V HN 0.584 nan 8.190 nan 0.000 0.436 30 L N 6.045 127.244 121.223 -0.041 0.000 2.265 30 L HA 0.611 4.951 4.340 -0.001 0.000 0.289 30 L C -0.687 176.132 176.870 -0.084 0.000 1.033 30 L CA -0.361 54.452 54.840 -0.045 0.000 0.814 30 L CB 1.379 43.424 42.059 -0.023 0.000 1.203 30 L HN 0.578 nan 8.230 nan 0.000 0.423 31 L N 4.758 125.914 121.223 -0.112 0.000 2.362 31 L HA 0.626 4.966 4.340 -0.001 0.000 0.271 31 L C -1.277 175.514 176.870 -0.132 0.000 1.002 31 L CA -0.293 54.443 54.840 -0.173 0.000 0.818 31 L CB 2.030 43.891 42.059 -0.330 0.000 1.298 31 L HN 0.540 nan 8.230 nan 0.000 0.420 32 D N 2.048 122.378 120.400 -0.117 0.000 2.570 32 D HA 0.125 4.765 4.640 -0.001 0.000 0.244 32 D C -0.196 176.073 176.300 -0.052 0.000 1.178 32 D CA -0.452 53.507 54.000 -0.068 0.000 0.881 32 D CB 2.956 43.725 40.800 -0.052 0.000 1.453 32 D HN 0.381 nan 8.370 nan 0.000 0.447 33 V N 1.511 121.416 119.914 -0.016 0.000 2.951 33 V HA 0.073 4.192 4.120 -0.001 0.000 0.255 33 V C 0.335 176.425 176.094 -0.006 0.000 1.088 33 V CA 0.831 63.134 62.300 0.005 0.000 1.109 33 V CB 0.364 32.203 31.823 0.026 0.000 0.724 33 V HN 0.341 nan 8.190 nan 0.000 0.471 34 V N 2.347 122.251 119.914 -0.017 0.000 2.461 34 V HA 0.248 4.367 4.120 -0.001 0.000 0.275 34 V C 0.450 176.530 176.094 -0.025 0.000 1.047 34 V CA -0.525 61.764 62.300 -0.019 0.000 0.955 34 V CB 1.312 33.121 31.823 -0.022 0.000 0.988 34 V HN 0.399 nan 8.190 nan 0.000 0.471 35 E N 3.037 123.225 120.200 -0.020 0.000 2.392 35 E HA 0.236 4.586 4.350 -0.001 0.000 0.264 35 E C 1.282 177.868 176.600 -0.025 0.000 1.024 35 E CA 1.087 57.473 56.400 -0.023 0.000 0.903 35 E CB 1.140 30.830 29.700 -0.017 0.000 0.963 35 E HN 0.931 nan 8.360 nan 0.000 0.432 36 G N 5.310 114.093 108.800 -0.027 0.000 2.550 36 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.233 36 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.233 36 G C 1.224 176.107 174.900 -0.029 0.000 1.170 36 G CA 0.360 45.444 45.100 -0.026 0.000 0.693 36 G HN 0.530 nan 8.290 nan 0.000 0.512 37 I N 3.008 123.558 120.570 -0.032 0.000 2.087 37 I HA -0.146 4.024 4.170 -0.001 0.000 0.240 37 I C 0.899 176.992 176.117 -0.039 0.000 1.054 37 I CA 2.594 63.872 61.300 -0.037 0.000 1.311 37 I CB -2.472 35.503 38.000 -0.042 0.000 1.024 37 I HN 0.314 nan 8.210 nan 0.000 0.402 38 P HA -0.162 nan 4.420 nan 0.000 0.216 38 P C 1.601 178.882 177.300 -0.032 0.000 1.153 38 P CA 1.555 64.630 63.100 -0.042 0.000 0.848 38 P CB -0.038 31.628 31.700 -0.056 0.000 0.787 39 Q N 0.177 119.957 119.800 -0.033 0.000 2.061 39 Q HA -0.086 4.254 4.340 -0.001 0.000 0.204 39 Q C 2.598 178.590 176.000 -0.014 0.000 0.984 39 Q CA 2.294 58.082 55.803 -0.026 0.000 0.846 39 Q CB -1.564 27.157 28.738 -0.028 0.000 0.902 39 Q HN 0.310 nan 8.270 nan 0.000 0.421 40 G N 0.622 109.412 108.800 -0.017 0.000 2.404 40 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.215 40 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.215 40 G C 1.210 176.103 174.900 -0.011 0.000 1.174 40 G CA 0.712 45.805 45.100 -0.013 0.000 0.780 40 G HN 0.221 nan 8.290 nan 0.000 0.537 41 K N 0.600 120.987 120.400 -0.021 0.000 2.057 41 K HA 0.054 4.374 4.320 -0.001 0.000 0.207 41 K C 2.932 179.535 176.600 0.005 0.000 1.049 41 K CA 0.955 57.226 56.287 -0.026 0.000 0.931 41 K CB -0.210 32.266 32.500 -0.040 0.000 0.714 41 K HN 0.264 nan 8.250 nan 0.000 0.440 42 A N 1.682 124.514 122.820 0.020 0.000 1.933 42 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 42 A C 2.091 179.738 177.584 0.105 0.000 1.175 42 A CA 1.041 53.114 52.037 0.060 0.000 0.628 42 A CB -0.546 18.472 19.000 0.030 0.000 0.814 42 A HN 0.229 nan 8.150 nan 0.000 0.444 43 L N -0.532 120.735 121.223 0.072 0.000 2.056 43 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 43 L C 2.353 179.296 176.870 0.122 0.000 1.078 43 L CA 2.222 57.126 54.840 0.107 0.000 0.749 43 L CB -0.406 41.688 42.059 0.057 0.000 0.901 43 L HN 0.460 nan 8.230 nan 0.000 0.433 44 D N -0.121 120.314 120.400 0.057 0.000 2.123 44 D HA -0.243 4.396 4.640 -0.001 0.000 0.196 44 D C 2.261 178.584 176.300 0.038 0.000 0.992 44 D CA 1.600 55.611 54.000 0.018 0.000 0.833 44 D CB 0.017 40.794 40.800 -0.037 0.000 0.954 44 D HN 0.242 nan 8.370 nan 0.000 0.455 45 M N -1.056 118.590 119.600 0.077 0.000 2.067 45 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 45 M C 2.120 178.653 176.300 0.388 0.000 1.069 45 M CA 1.346 56.767 55.300 0.203 0.000 1.117 45 M CB -0.522 32.235 32.600 0.262 0.000 1.334 45 M HN 0.097 nan 8.290 nan 0.000 0.407 46 Y N 1.552 121.986 120.300 0.223 0.000 2.207 46 Y HA -0.243 4.307 4.550 -0.001 0.000 0.287 46 Y C 1.910 177.859 175.900 0.082 0.000 1.156 46 Y CA 1.817 60.040 58.100 0.205 0.000 1.182 46 Y CB -0.300 38.230 38.460 0.118 0.000 0.979 46 Y HN 0.298 nan 8.280 nan 0.000 0.521 47 E N -1.118 119.092 120.200 0.018 0.000 2.409 47 E HA -0.114 4.236 4.350 -0.001 0.000 0.198 47 E C 1.987 178.509 176.600 -0.131 0.000 1.024 47 E CA 0.876 57.218 56.400 -0.096 0.000 0.861 47 E CB -0.079 29.622 29.700 0.001 0.000 0.788 47 E HN 0.359 nan 8.360 nan 0.000 0.521 48 S N 0.271 115.944 115.700 -0.046 0.000 2.496 48 S HA -0.001 4.468 4.470 -0.001 0.000 0.224 48 S C 1.977 176.402 174.600 -0.292 0.000 0.996 48 S CA 0.460 58.665 58.200 0.009 0.000 0.927 48 S CB 0.132 63.532 63.200 0.333 0.000 0.774 48 S HN 0.469 nan 8.310 nan 0.000 0.524 49 G N 3.102 111.435 108.800 -0.778 0.000 2.505 49 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 49 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 49 G C -0.890 173.542 174.900 -0.780 0.000 1.145 49 G CA 0.909 45.093 45.100 -1.528 0.000 0.761 49 G HN 0.430 nan 8.290 nan 0.000 0.571 50 P HA 0.003 nan 4.420 nan 0.000 0.219 50 P C 1.799 178.981 177.300 -0.196 0.000 1.146 50 P CA 0.672 63.606 63.100 -0.277 0.000 0.808 50 P CB 0.099 31.678 31.700 -0.201 0.000 0.779 51 V N -1.054 118.752 119.914 -0.179 0.000 2.672 51 V HA 0.086 4.206 4.120 -0.001 0.000 0.242 51 V C 2.367 178.438 176.094 -0.038 0.000 1.059 51 V CA 1.950 64.203 62.300 -0.078 0.000 1.081 51 V CB -1.401 30.407 31.823 -0.025 0.000 0.752 51 V HN 0.089 nan 8.190 nan 0.000 0.472 52 G N -0.566 108.211 108.800 -0.038 0.000 2.744 52 G HA2 0.031 3.991 3.960 -0.001 0.000 0.211 52 G HA3 0.031 3.991 3.960 -0.001 0.000 0.211 52 G C 0.853 175.820 174.900 0.113 0.000 1.143 52 G CA 0.021 45.209 45.100 0.146 0.000 0.788 52 G HN 0.461 nan 8.290 nan 0.000 0.534 53 L N -0.848 120.319 121.223 -0.093 0.000 3.608 53 L HA -0.156 4.184 4.340 -0.001 0.000 0.422 53 L C -0.273 176.615 176.870 0.030 0.000 1.260 53 L CA -0.077 54.725 54.840 -0.062 0.000 0.889 53 L CB -2.195 39.865 42.059 0.002 0.000 1.821 53 L HN 0.435 nan 8.230 nan 0.000 0.884 54 F N -3.209 116.724 119.950 -0.028 0.000 2.588 54 F HA 0.686 5.213 4.527 -0.000 0.000 0.314 54 F C 0.544 176.337 175.800 -0.011 0.000 1.069 54 F CA -1.174 56.818 58.000 -0.014 0.000 0.931 54 F CB 0.919 39.912 39.000 -0.012 0.000 1.260 54 F HN -0.164 nan 8.300 nan 0.000 0.465 55 D N 0.901 121.440 120.400 0.233 0.000 2.501 55 D HA 0.063 4.702 4.640 -0.001 0.000 0.224 55 D C -0.191 176.307 176.300 0.330 0.000 1.202 55 D CA 0.191 54.303 54.000 0.187 0.000 0.829 55 D CB 0.764 41.633 40.800 0.114 0.000 1.023 55 D HN 0.595 nan 8.370 nan 0.000 0.499 56 T N 2.123 116.938 114.554 0.435 0.000 2.866 56 T HA -0.034 4.316 4.350 -0.001 0.000 0.293 56 T C 0.725 175.646 174.700 0.369 0.000 1.005 56 T CA 0.129 62.418 62.100 0.314 0.000 1.162 56 T CB 0.855 69.845 68.868 0.204 0.000 0.968 56 T HN -0.232 nan 8.240 nan 0.000 0.530 57 K N 3.506 124.031 120.400 0.207 0.000 2.171 57 K HA 0.241 4.561 4.320 -0.001 0.000 0.274 57 K C -0.270 176.371 176.600 0.068 0.000 1.110 57 K CA -0.293 56.054 56.287 0.101 0.000 0.952 57 K CB 0.313 32.822 32.500 0.015 0.000 1.309 57 K HN 0.449 nan 8.250 nan 0.000 0.414 58 V N 3.514 123.506 119.914 0.131 0.000 2.364 58 V HA 0.399 4.519 4.120 -0.001 0.000 0.272 58 V C -0.378 175.727 176.094 0.018 0.000 1.036 58 V CA -0.186 62.174 62.300 0.100 0.000 0.880 58 V CB 0.925 32.863 31.823 0.192 0.000 0.991 58 V HN 0.822 nan 8.190 nan 0.000 0.460 59 T N 3.411 117.956 114.554 -0.016 0.000 2.887 59 T HA 0.802 5.151 4.350 -0.001 0.000 0.288 59 T C 0.098 174.776 174.700 -0.037 0.000 1.021 59 T CA -0.193 61.880 62.100 -0.045 0.000 1.000 59 T CB 1.600 70.425 68.868 -0.071 0.000 1.034 59 T HN 1.021 nan 8.240 nan 0.000 0.467 60 G N 0.125 108.901 108.800 -0.040 0.000 2.437 60 G HA2 0.617 4.577 3.960 -0.001 0.000 0.319 60 G HA3 0.617 4.577 3.960 -0.001 0.000 0.319 60 G C -0.819 174.041 174.900 -0.067 0.000 1.158 60 G CA -0.662 44.409 45.100 -0.048 0.000 0.899 60 G HN 1.030 nan 8.290 nan 0.000 0.502 61 S N -0.633 115.015 115.700 -0.088 0.000 2.595 61 S HA 0.383 4.853 4.470 -0.001 0.000 0.270 61 S C -0.590 173.932 174.600 -0.131 0.000 1.145 61 S CA -0.814 57.323 58.200 -0.106 0.000 0.825 61 S CB 1.347 64.472 63.200 -0.125 0.000 1.107 61 S HN 0.462 nan 8.310 nan 0.000 0.461 62 N N 1.461 120.090 118.700 -0.118 0.000 2.170 62 N HA 0.179 4.919 4.740 -0.001 0.000 0.222 62 N C -1.331 174.109 175.510 -0.117 0.000 1.218 62 N CA -0.064 52.919 53.050 -0.112 0.000 0.889 62 N CB 0.693 39.146 38.487 -0.057 0.000 1.083 62 N HN 0.607 nan 8.380 nan 0.000 0.520 63 D N -0.250 120.062 120.400 -0.147 0.000 2.425 63 D HA 0.144 4.784 4.640 -0.001 0.000 0.240 63 D C 0.518 176.695 176.300 -0.205 0.000 1.080 63 D CA -0.641 53.290 54.000 -0.114 0.000 0.836 63 D CB 0.757 41.508 40.800 -0.081 0.000 1.125 63 D HN -0.067 nan 8.370 nan 0.000 0.525 64 Y N 2.363 122.558 120.300 -0.175 0.000 2.465 64 Y HA -0.121 4.429 4.550 -0.001 0.000 0.289 64 Y C 2.316 177.841 175.900 -0.625 0.000 1.150 64 Y CA 1.180 59.105 58.100 -0.291 0.000 1.293 64 Y CB -0.051 38.309 38.460 -0.166 0.000 0.977 64 Y HN 0.607 nan 8.280 nan 0.000 0.556 65 A N -0.147 122.397 122.820 -0.460 0.000 1.972 65 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 65 A C 1.809 179.275 177.584 -0.196 0.000 1.169 65 A CA 1.858 53.655 52.037 -0.399 0.000 0.635 65 A CB -0.431 18.471 19.000 -0.164 0.000 0.810 65 A HN 0.319 nan 8.150 nan 0.000 0.446 66 D N -0.504 119.796 120.400 -0.165 0.000 2.312 66 D HA -0.073 4.566 4.640 -0.001 0.000 0.211 66 D C 1.819 178.068 176.300 -0.086 0.000 0.964 66 D CA 1.658 55.593 54.000 -0.109 0.000 0.877 66 D CB -0.257 40.475 40.800 -0.113 0.000 0.924 66 D HN 0.646 nan 8.370 nan 0.000 0.515 67 T N -2.207 112.292 114.554 -0.093 0.000 3.107 67 T HA 0.397 4.746 4.350 -0.001 0.000 0.249 67 T C 0.921 175.650 174.700 0.049 0.000 1.096 67 T CA -0.210 61.879 62.100 -0.018 0.000 1.012 67 T CB 0.076 68.953 68.868 0.016 0.000 0.977 67 T HN 0.049 nan 8.240 nan 0.000 0.527 68 A N 2.433 125.280 122.820 0.044 0.000 2.587 68 A HA 0.221 4.540 4.320 -0.001 0.000 0.233 68 A C 0.920 178.549 177.584 0.076 0.000 1.049 68 A CA 0.019 52.118 52.037 0.104 0.000 0.754 68 A CB -0.545 18.509 19.000 0.089 0.000 0.977 68 A HN 0.619 nan 8.150 nan 0.000 0.509 69 N N 0.325 119.075 118.700 0.083 0.000 2.714 69 N HA -0.142 4.598 4.740 -0.001 0.000 0.252 69 N C -0.442 175.098 175.510 0.050 0.000 1.014 69 N CA 1.296 54.381 53.050 0.058 0.000 0.735 69 N CB -1.422 37.092 38.487 0.045 0.000 0.924 69 N HN 0.594 nan 8.380 nan 0.000 0.540 70 S N 0.245 115.980 115.700 0.058 0.000 2.513 70 S HA 0.152 4.622 4.470 -0.001 0.000 0.276 70 S C 1.197 175.825 174.600 0.046 0.000 1.254 70 S CA -0.764 57.465 58.200 0.048 0.000 1.053 70 S CB 1.458 64.690 63.200 0.054 0.000 0.958 70 S HN 0.126 nan 8.310 nan 0.000 0.491 71 D N 1.699 122.122 120.400 0.038 0.000 2.137 71 D HA 0.079 4.719 4.640 -0.001 0.000 0.202 71 D C 0.337 176.661 176.300 0.040 0.000 0.970 71 D CA 1.211 55.233 54.000 0.037 0.000 0.837 71 D CB 0.280 41.099 40.800 0.030 0.000 0.981 71 D HN 0.414 nan 8.370 nan 0.000 0.475 72 I N 0.804 121.397 120.570 0.039 0.000 2.582 72 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 72 I C -0.913 175.230 176.117 0.045 0.000 1.066 72 I CA -0.780 60.545 61.300 0.042 0.000 1.053 72 I CB 3.140 41.161 38.000 0.034 0.000 1.241 72 I HN -0.382 nan 8.210 nan 0.000 0.421 73 V N 6.714 126.660 119.914 0.052 0.000 2.483 73 V HA 0.469 4.589 4.120 -0.001 0.000 0.297 73 V C -0.248 175.879 176.094 0.055 0.000 1.027 73 V CA -0.432 61.902 62.300 0.057 0.000 0.855 73 V CB 2.102 33.970 31.823 0.075 0.000 0.995 73 V HN 0.465 nan 8.190 nan 0.000 0.424 74 I N 5.747 126.345 120.570 0.047 0.000 2.339 74 I HA 0.461 4.631 4.170 -0.001 0.000 0.290 74 I C -0.388 175.757 176.117 0.046 0.000 0.994 74 I CA -0.327 61.000 61.300 0.045 0.000 1.191 74 I CB 1.491 39.514 38.000 0.037 0.000 1.343 74 I HN 0.434 nan 8.210 nan 0.000 0.458 75 I N 6.118 126.718 120.570 0.050 0.000 2.291 75 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 75 I C 0.966 177.108 176.117 0.042 0.000 1.050 75 I CA 0.032 61.362 61.300 0.049 0.000 1.245 75 I CB 1.079 39.109 38.000 0.050 0.000 1.405 75 I HN 0.666 nan 8.210 nan 0.000 0.478 76 T N 1.556 116.130 114.554 0.035 0.000 3.145 76 T HA 0.375 4.725 4.350 -0.001 0.000 0.281 76 T C 0.558 175.270 174.700 0.021 0.000 1.003 76 T CA -0.370 61.746 62.100 0.028 0.000 0.901 76 T CB 0.328 69.208 68.868 0.020 0.000 1.112 76 T HN 0.483 nan 8.240 nan 0.000 0.535 77 A N 0.614 123.450 122.820 0.027 0.000 2.454 77 A HA 0.725 5.045 4.320 -0.001 0.000 0.260 77 A C 0.757 178.354 177.584 0.022 0.000 1.106 77 A CA 0.162 52.213 52.037 0.024 0.000 0.780 77 A CB -0.440 18.584 19.000 0.040 0.000 1.044 77 A HN 1.142 nan 8.150 nan 0.000 0.498 78 G N 1.118 109.927 108.800 0.015 0.000 2.404 78 G HA2 0.535 4.495 3.960 -0.001 0.000 0.298 78 G HA3 0.535 4.495 3.960 -0.001 0.000 0.298 78 G C -0.769 174.136 174.900 0.008 0.000 1.577 78 G CA -0.275 44.834 45.100 0.015 0.000 0.847 78 G HN 1.493 nan 8.290 nan 0.000 0.598 90 L N 1.285 122.515 121.223 0.012 0.000 2.089 90 L HA -0.145 4.195 4.340 -0.001 0.000 0.213 90 L C 2.352 179.233 176.870 0.018 0.000 1.079 90 L CA 1.635 56.483 54.840 0.015 0.000 0.758 90 L CB -0.183 41.886 42.059 0.017 0.000 0.891 90 L HN 0.296 nan 8.230 nan 0.000 0.433 91 L N -0.627 120.607 121.223 0.018 0.000 1.994 91 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 91 L C 2.439 179.320 176.870 0.018 0.000 1.071 91 L CA 1.968 56.820 54.840 0.021 0.000 0.745 91 L CB -0.521 41.550 42.059 0.021 0.000 0.892 91 L HN 0.217 nan 8.230 nan 0.000 0.431 92 M N -0.517 119.092 119.600 0.015 0.000 2.086 92 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 92 M C 2.284 178.590 176.300 0.010 0.000 1.067 92 M CA 1.732 57.039 55.300 0.012 0.000 1.116 92 M CB -0.919 31.687 32.600 0.010 0.000 1.348 92 M HN 0.297 nan 8.290 nan 0.000 0.407 93 K N -0.108 120.298 120.400 0.010 0.000 1.985 93 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 93 K C 1.720 178.326 176.600 0.010 0.000 1.047 93 K CA 1.375 57.667 56.287 0.009 0.000 0.932 93 K CB -0.269 32.236 32.500 0.009 0.000 0.716 93 K HN 0.244 nan 8.250 nan 0.000 0.439 94 N N 0.784 119.492 118.700 0.013 0.000 2.289 94 N HA -0.106 4.634 4.740 -0.001 0.000 0.184 94 N C 1.508 177.026 175.510 0.013 0.000 1.016 94 N CA 1.115 54.175 53.050 0.015 0.000 0.872 94 N CB -0.248 38.251 38.487 0.020 0.000 0.973 94 N HN 0.212 nan 8.380 nan 0.000 0.433 95 A N 0.272 123.100 122.820 0.013 0.000 1.930 95 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 95 A C 2.342 179.927 177.584 0.001 0.000 1.175 95 A CA 1.665 53.708 52.037 0.010 0.000 0.627 95 A CB -1.004 18.005 19.000 0.015 0.000 0.815 95 A HN 0.331 nan 8.150 nan 0.000 0.443 96 G N 0.094 108.895 108.800 0.002 0.000 2.402 96 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.216 96 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.216 96 G C 1.522 176.421 174.900 -0.002 0.000 1.162 96 G CA 1.081 46.179 45.100 -0.002 0.000 0.777 96 G HN 0.464 nan 8.290 nan 0.000 0.539 97 I N 0.379 120.953 120.570 0.006 0.000 2.142 97 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 97 I C 2.777 178.902 176.117 0.012 0.000 1.078 97 I CA 0.632 61.940 61.300 0.013 0.000 1.343 97 I CB -0.367 37.644 38.000 0.018 0.000 1.046 97 I HN 0.006 nan 8.210 nan 0.000 0.405 98 V N 1.136 121.055 119.914 0.008 0.000 2.469 98 V HA -0.314 3.806 4.120 -0.001 0.000 0.251 98 V C 2.510 178.595 176.094 -0.015 0.000 1.064 98 V CA 1.953 64.255 62.300 0.004 0.000 1.066 98 V CB -0.779 31.043 31.823 -0.000 0.000 0.667 98 V HN 0.437 nan 8.190 nan 0.000 0.461 99 K N 0.184 120.570 120.400 -0.023 0.000 2.001 99 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 99 K C 2.336 178.906 176.600 -0.050 0.000 1.048 99 K CA 1.731 57.993 56.287 -0.042 0.000 0.932 99 K CB -0.260 32.216 32.500 -0.039 0.000 0.715 99 K HN 0.450 nan 8.250 nan 0.000 0.437 100 E N 0.821 120.998 120.200 -0.038 0.000 2.051 100 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 100 E C 1.985 178.538 176.600 -0.078 0.000 0.991 100 E CA 1.439 57.808 56.400 -0.052 0.000 0.799 100 E CB -0.111 29.575 29.700 -0.024 0.000 0.748 100 E HN 0.192 nan 8.360 nan 0.000 0.449 101 V N 1.143 121.044 119.914 -0.022 0.000 2.255 101 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 101 V C 2.588 178.654 176.094 -0.047 0.000 1.051 101 V CA 2.322 64.632 62.300 0.016 0.000 1.018 101 V CB -0.997 30.881 31.823 0.093 0.000 0.641 101 V HN 0.343 nan 8.190 nan 0.000 0.445 102 T N -0.424 114.108 114.554 -0.037 0.000 2.684 102 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 102 T C 1.670 176.315 174.700 -0.092 0.000 1.036 102 T CA 1.733 63.806 62.100 -0.045 0.000 1.148 102 T CB -0.452 68.387 68.868 -0.049 0.000 0.863 102 T HN 0.473 nan 8.240 nan 0.000 0.436 103 D N 1.125 121.454 120.400 -0.117 0.000 2.123 103 D HA -0.084 4.556 4.640 -0.001 0.000 0.196 103 D C 2.191 178.377 176.300 -0.191 0.000 0.992 103 D CA 0.803 54.722 54.000 -0.136 0.000 0.833 103 D CB -0.436 40.289 40.800 -0.124 0.000 0.954 103 D HN 0.256 nan 8.370 nan 0.000 0.455 104 N N 0.530 119.047 118.700 -0.304 0.000 2.106 104 N HA -0.062 4.678 4.740 -0.001 0.000 0.188 104 N C 2.164 177.470 175.510 -0.341 0.000 1.029 104 N CA 0.371 53.098 53.050 -0.537 0.000 0.848 104 N CB -0.181 37.520 38.487 -1.310 0.000 1.007 104 N HN 0.255 nan 8.380 nan 0.000 0.423 105 I N 1.259 121.718 120.570 -0.185 0.000 2.118 105 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 105 I C 1.997 178.145 176.117 0.051 0.000 1.070 105 I CA 1.065 62.414 61.300 0.082 0.000 1.327 105 I CB -0.190 37.870 38.000 0.100 0.000 1.034 105 I HN 0.092 nan 8.210 nan 0.000 0.405 106 M N 0.186 119.767 119.600 -0.031 0.000 2.446 106 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 106 M C 1.919 178.155 176.300 -0.106 0.000 1.066 106 M CA 1.471 56.741 55.300 -0.049 0.000 1.087 106 M CB -1.151 31.408 32.600 -0.067 0.000 1.406 106 M HN 0.211 nan 8.290 nan 0.000 0.459 107 K N -0.824 119.459 120.400 -0.194 0.000 2.439 107 K HA -0.076 4.244 4.320 -0.001 0.000 0.197 107 K C 1.167 177.386 176.600 -0.635 0.000 1.041 107 K CA 0.697 56.742 56.287 -0.403 0.000 0.970 107 K CB 0.126 32.320 32.500 -0.509 0.000 0.773 107 K HN 0.516 nan 8.250 nan 0.000 0.479 108 H N -1.944 117.134 119.070 0.013 0.000 3.457 108 H HA 0.235 4.790 4.556 -0.001 0.000 0.255 108 H C -0.111 175.238 175.328 0.036 0.000 1.082 108 H CA -0.036 56.035 56.048 0.037 0.000 1.189 108 H CB 1.222 31.030 29.762 0.076 0.000 1.511 108 H HN -0.135 nan 8.280 nan 0.000 0.527 109 S N 1.616 117.381 115.700 0.109 0.000 2.552 109 S HA 0.151 4.621 4.470 -0.001 0.000 0.314 109 S C 1.179 175.802 174.600 0.037 0.000 1.099 109 S CA -0.766 57.481 58.200 0.078 0.000 1.070 109 S CB 2.396 65.650 63.200 0.090 0.000 0.998 109 S HN 0.427 nan 8.310 nan 0.000 0.474 110 K N 2.152 122.569 120.400 0.029 0.000 2.167 110 K HA 0.103 4.422 4.320 -0.001 0.000 0.203 110 K C 0.504 177.117 176.600 0.021 0.000 1.052 110 K CA 0.819 57.115 56.287 0.014 0.000 0.956 110 K CB 0.146 32.653 32.500 0.012 0.000 0.735 110 K HN 0.512 nan 8.250 nan 0.000 0.451 111 N N 1.440 120.159 118.700 0.031 0.000 2.666 111 N HA 0.208 4.948 4.740 -0.001 0.000 0.253 111 N C -2.870 172.667 175.510 0.045 0.000 1.621 111 N CA -0.983 52.089 53.050 0.037 0.000 0.785 111 N CB 1.346 39.854 38.487 0.034 0.000 1.332 111 N HN 0.067 nan 8.380 nan 0.000 0.514 112 P HA 0.393 nan 4.420 nan 0.000 0.284 112 P C -0.659 176.678 177.300 0.061 0.000 1.292 112 P CA -0.576 62.556 63.100 0.054 0.000 0.800 112 P CB 1.748 33.483 31.700 0.059 0.000 1.188 113 I N 1.149 121.755 120.570 0.060 0.000 2.321 113 I HA 0.344 4.513 4.170 -0.001 0.000 0.291 113 I C 0.526 176.684 176.117 0.069 0.000 0.998 113 I CA -0.809 60.531 61.300 0.066 0.000 1.227 113 I CB 0.522 38.555 38.000 0.056 0.000 1.368 113 I HN 0.243 nan 8.210 nan 0.000 0.466 114 I N 7.293 127.912 120.570 0.082 0.000 2.354 114 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 114 I C -0.079 176.085 176.117 0.078 0.000 0.989 114 I CA -0.430 60.917 61.300 0.078 0.000 1.188 114 I CB 1.458 39.507 38.000 0.083 0.000 1.342 114 I HN 0.303 nan 8.210 nan 0.000 0.457 115 I N 7.034 127.644 120.570 0.066 0.000 2.355 115 I HA 0.299 4.469 4.170 -0.001 0.000 0.288 115 I C -0.330 175.822 176.117 0.058 0.000 0.999 115 I CA -0.712 60.626 61.300 0.063 0.000 1.163 115 I CB 1.556 39.588 38.000 0.054 0.000 1.316 115 I HN 0.207 nan 8.210 nan 0.000 0.454 116 V N 7.392 127.341 119.914 0.058 0.000 2.509 116 V HA 0.229 4.349 4.120 -0.001 0.000 0.284 116 V C 0.659 176.786 176.094 0.054 0.000 1.047 116 V CA -0.202 62.127 62.300 0.048 0.000 0.952 116 V CB 1.894 33.736 31.823 0.032 0.000 0.988 116 V HN 0.617 nan 8.190 nan 0.000 0.469 117 V N 1.692 121.638 119.914 0.054 0.000 3.371 117 V HA 0.070 4.189 4.120 -0.001 0.000 0.246 117 V C 1.010 177.145 176.094 0.067 0.000 1.303 117 V CA 0.233 62.572 62.300 0.065 0.000 1.156 117 V CB 0.807 32.667 31.823 0.062 0.000 0.929 117 V HN 0.816 nan 8.190 nan 0.000 0.459 118 S N 2.703 118.435 115.700 0.052 0.000 2.626 118 S HA 0.040 4.510 4.470 -0.001 0.000 0.303 118 S C 0.228 174.861 174.600 0.056 0.000 1.256 118 S CA 0.279 58.507 58.200 0.047 0.000 1.069 118 S CB -0.132 63.090 63.200 0.035 0.000 0.807 118 S HN 0.443 nan 8.310 nan 0.000 0.500 119 N N 3.762 122.499 118.700 0.061 0.000 2.513 119 N HA 0.301 5.041 4.740 -0.001 0.000 0.274 119 N C -2.533 173.009 175.510 0.053 0.000 1.189 119 N CA -1.591 51.504 53.050 0.074 0.000 0.975 119 N CB 0.508 39.041 38.487 0.077 0.000 1.157 119 N HN 0.318 nan 8.380 nan 0.000 0.465 120 P HA 0.042 nan 4.420 nan 0.000 0.281 120 P C 1.061 178.401 177.300 0.067 0.000 1.286 120 P CA -0.332 62.812 63.100 0.073 0.000 0.772 120 P CB 0.856 32.590 31.700 0.057 0.000 0.862 121 L N 4.752 126.028 121.223 0.087 0.000 1.980 121 L HA -0.308 4.032 4.340 -0.001 0.000 0.232 121 L C 1.717 178.605 176.870 0.030 0.000 1.092 121 L CA 2.395 57.268 54.840 0.055 0.000 0.808 121 L CB -1.218 40.865 42.059 0.040 0.000 0.908 121 L HN 0.252 nan 8.230 nan 0.000 0.442 122 D N -0.550 119.865 120.400 0.024 0.000 2.191 122 D HA -0.272 4.367 4.640 -0.001 0.000 0.190 122 D C 2.148 178.474 176.300 0.044 0.000 1.007 122 D CA 2.390 56.423 54.000 0.055 0.000 0.865 122 D CB -0.321 40.508 40.800 0.047 0.000 0.929 122 D HN 0.514 nan 8.370 nan 0.000 0.447 123 I N -0.232 120.360 120.570 0.036 0.000 2.202 123 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 123 I C 2.196 178.333 176.117 0.034 0.000 1.091 123 I CA 0.652 61.978 61.300 0.043 0.000 1.368 123 I CB -0.176 37.847 38.000 0.039 0.000 1.058 123 I HN 0.018 nan 8.210 nan 0.000 0.410 124 M N 0.147 119.756 119.600 0.014 0.000 2.159 124 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 124 M C 2.416 178.681 176.300 -0.058 0.000 1.063 124 M CA 1.777 57.074 55.300 -0.004 0.000 1.110 124 M CB -1.679 30.928 32.600 0.012 0.000 1.374 124 M HN 0.226 nan 8.290 nan 0.000 0.411 125 T N -0.931 113.568 114.554 -0.093 0.000 2.746 125 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 125 T C 1.746 176.147 174.700 -0.498 0.000 1.039 125 T CA 1.934 63.912 62.100 -0.204 0.000 1.142 125 T CB -0.517 68.267 68.868 -0.140 0.000 0.866 125 T HN 0.489 nan 8.240 nan 0.000 0.444 126 H N 1.027 119.698 119.070 -0.664 0.000 2.321 126 H HA -0.018 4.538 4.556 -0.001 0.000 0.300 126 H C 2.044 177.271 175.328 -0.168 0.000 1.087 126 H CA 1.490 57.158 56.048 -0.632 0.000 1.319 126 H CB -0.646 28.960 29.762 -0.260 0.000 1.379 126 H HN 0.107 nan 8.280 nan 0.000 0.501 127 V N 1.042 120.846 119.914 -0.183 0.000 2.255 127 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 127 V C 2.806 178.790 176.094 -0.183 0.000 1.051 127 V CA 2.025 64.225 62.300 -0.167 0.000 1.018 127 V CB -1.459 30.336 31.823 -0.047 0.000 0.641 127 V HN 0.731 nan 8.190 nan 0.000 0.445 128 A N -0.918 121.829 122.820 -0.121 0.000 1.908 128 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 128 A C 1.947 179.495 177.584 -0.059 0.000 1.181 128 A CA 2.262 54.256 52.037 -0.072 0.000 0.627 128 A CB -0.976 18.009 19.000 -0.026 0.000 0.818 128 A HN 0.765 nan 8.150 nan 0.000 0.445 129 W N 0.343 121.491 121.300 -0.252 0.000 2.333 129 W HA -0.182 4.477 4.660 -0.001 0.000 0.316 129 W C 2.237 178.665 176.519 -0.152 0.000 1.215 129 W CA 2.240 59.483 57.345 -0.169 0.000 1.278 129 W CB -0.803 28.560 29.460 -0.162 0.000 1.154 129 W HN 0.205 nan 8.180 nan 0.000 0.486 130 V N 2.290 121.816 119.914 -0.646 0.000 2.515 130 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 130 V C 2.448 178.260 176.094 -0.470 0.000 1.058 130 V CA 2.084 63.912 62.300 -0.786 0.000 1.064 130 V CB -0.499 30.968 31.823 -0.593 0.000 0.675 130 V HN 0.126 nan 8.190 nan 0.000 0.461 131 R N 1.147 121.460 120.500 -0.311 0.000 2.090 131 R HA -0.027 4.313 4.340 -0.001 0.000 0.228 131 R C 2.662 178.850 176.300 -0.187 0.000 1.110 131 R CA 1.592 57.567 56.100 -0.209 0.000 0.973 131 R CB -1.430 28.782 30.300 -0.146 0.000 0.869 131 R HN 0.801 nan 8.270 nan 0.000 0.440 132 S N -0.490 115.103 115.700 -0.178 0.000 2.402 132 S HA -0.040 4.430 4.470 -0.001 0.000 0.229 132 S C 1.625 176.144 174.600 -0.135 0.000 1.021 132 S CA 1.097 59.228 58.200 -0.115 0.000 0.974 132 S CB -0.343 62.834 63.200 -0.038 0.000 0.800 132 S HN 0.502 nan 8.310 nan 0.000 0.484 133 G N 0.861 109.517 108.800 -0.241 0.000 2.155 133 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 133 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 133 G C -0.021 174.819 174.900 -0.100 0.000 0.983 133 G CA 0.610 45.585 45.100 -0.208 0.000 0.676 133 G HN 0.569 nan 8.290 nan 0.000 0.528 134 L N 0.279 121.481 121.223 -0.036 0.000 2.439 134 L HA 0.468 4.808 4.340 -0.001 0.000 0.259 134 L C -1.716 175.331 176.870 0.296 0.000 1.129 134 L CA -2.315 52.592 54.840 0.113 0.000 0.803 134 L CB 0.851 42.997 42.059 0.144 0.000 1.161 134 L HN -0.136 nan 8.230 nan 0.000 0.462 135 P HA 0.030 nan 4.420 nan 0.000 0.271 135 P C -0.145 177.361 177.300 0.344 0.000 1.216 135 P CA -0.349 62.930 63.100 0.298 0.000 0.776 135 P CB 0.452 32.245 31.700 0.155 0.000 0.881 136 K N 2.063 122.617 120.400 0.256 0.000 2.281 136 K HA -0.202 4.117 4.320 -0.001 0.000 0.203 136 K C 0.676 177.239 176.600 -0.062 0.000 1.046 136 K CA 1.625 57.814 56.287 -0.162 0.000 0.938 136 K CB -0.290 31.800 32.500 -0.683 0.000 0.737 136 K HN 0.230 nan 8.250 nan 0.000 0.458 137 E N 1.052 121.251 120.200 -0.001 0.000 2.338 137 E HA -0.053 4.297 4.350 -0.001 0.000 0.197 137 E C 1.142 177.772 176.600 0.049 0.000 1.007 137 E CA 0.801 57.204 56.400 0.004 0.000 0.849 137 E CB 0.084 29.792 29.700 0.012 0.000 0.774 137 E HN 0.362 nan 8.360 nan 0.000 0.506 138 R N -0.222 120.335 120.500 0.096 0.000 2.393 138 R HA 0.230 4.570 4.340 -0.001 0.000 0.244 138 R C -0.572 175.810 176.300 0.138 0.000 0.920 138 R CA 0.001 56.166 56.100 0.108 0.000 1.076 138 R CB 1.101 31.468 30.300 0.111 0.000 1.119 138 R HN -0.093 nan 8.270 nan 0.000 0.524 139 V N 3.349 123.364 119.914 0.170 0.000 2.447 139 V HA 0.439 4.559 4.120 -0.001 0.000 0.292 139 V C -0.285 175.939 176.094 0.217 0.000 1.021 139 V CA -0.827 61.596 62.300 0.205 0.000 0.850 139 V CB 1.683 33.700 31.823 0.323 0.000 1.005 139 V HN 0.153 nan 8.190 nan 0.000 0.426 140 I N 1.544 122.212 120.570 0.163 0.000 3.074 140 I HA 1.042 5.212 4.170 -0.001 0.000 0.310 140 I C 0.030 176.221 176.117 0.123 0.000 1.153 140 I CA -0.877 60.519 61.300 0.161 0.000 0.993 140 I CB 2.668 40.727 38.000 0.099 0.000 1.237 140 I HN 0.599 nan 8.210 nan 0.000 0.443 141 G N 3.742 112.615 108.800 0.121 0.000 2.482 141 G HA2 0.568 4.527 3.960 -0.001 0.000 0.317 141 G HA3 0.568 4.527 3.960 -0.001 0.000 0.317 141 G C -0.943 173.993 174.900 0.060 0.000 1.241 141 G CA -0.715 44.434 45.100 0.082 0.000 0.967 141 G HN 0.568 nan 8.290 nan 0.000 0.482 142 M N 2.078 121.712 119.600 0.056 0.000 2.188 142 M HA 0.622 5.102 4.480 -0.001 0.000 0.357 142 M C 0.258 176.590 176.300 0.054 0.000 1.204 142 M CA -0.227 55.105 55.300 0.054 0.000 1.095 142 M CB 1.137 33.774 32.600 0.063 0.000 1.604 142 M HN 0.795 nan 8.290 nan 0.000 0.464 143 A N 4.045 126.883 122.820 0.031 0.000 1.838 143 A HA 0.271 4.590 4.320 -0.001 0.000 0.193 143 A C 1.326 178.925 177.584 0.025 0.000 1.607 143 A CA 0.519 52.551 52.037 -0.009 0.000 1.618 143 A CB -1.162 17.682 19.000 -0.259 0.000 1.539 143 A HN 0.766 nan 8.150 nan 0.000 0.618 144 G N 0.484 109.275 108.800 -0.016 0.000 2.469 144 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.219 144 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.219 144 G C 1.474 176.401 174.900 0.044 0.000 1.150 144 G CA 1.990 47.099 45.100 0.015 0.000 0.763 144 G HN 0.644 nan 8.290 nan 0.000 0.561 145 V N 0.735 120.670 119.914 0.036 0.000 2.332 145 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 145 V C 2.696 178.816 176.094 0.044 0.000 1.055 145 V CA 1.850 64.169 62.300 0.032 0.000 1.038 145 V CB -0.485 31.352 31.823 0.024 0.000 0.651 145 V HN 0.400 nan 8.190 nan 0.000 0.450 146 L N 0.284 121.549 121.223 0.070 0.000 2.027 146 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 146 L C 2.137 179.053 176.870 0.077 0.000 1.074 146 L CA 2.052 56.937 54.840 0.074 0.000 0.745 146 L CB -1.011 41.114 42.059 0.110 0.000 0.898 146 L HN 0.298 nan 8.230 nan 0.000 0.433 147 D N 0.207 120.682 120.400 0.125 0.000 2.123 147 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 147 D C 2.152 178.525 176.300 0.121 0.000 0.992 147 D CA 1.608 55.686 54.000 0.130 0.000 0.833 147 D CB -0.159 40.736 40.800 0.158 0.000 0.954 147 D HN 0.533 nan 8.370 nan 0.000 0.455 148 A N 1.188 124.074 122.820 0.111 0.000 1.933 148 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 148 A C 2.347 179.956 177.584 0.042 0.000 1.175 148 A CA 2.045 54.149 52.037 0.112 0.000 0.628 148 A CB -0.583 18.454 19.000 0.062 0.000 0.814 148 A HN 0.239 nan 8.150 nan 0.000 0.444 149 A N -0.113 122.707 122.820 0.000 0.000 1.902 149 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 149 A C 2.265 179.760 177.584 -0.148 0.000 1.181 149 A CA 1.541 53.544 52.037 -0.056 0.000 0.623 149 A CB -0.455 18.522 19.000 -0.040 0.000 0.818 149 A HN 0.550 nan 8.150 nan 0.000 0.443 150 R N -1.910 118.485 120.500 -0.176 0.000 2.066 150 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 150 R C 2.039 177.911 176.300 -0.713 0.000 1.131 150 R CA 1.407 57.204 56.100 -0.504 0.000 0.955 150 R CB -0.529 29.608 30.300 -0.271 0.000 0.851 150 R HN 0.524 nan 8.270 nan 0.000 0.432 151 F N 2.246 122.001 119.950 -0.325 0.000 2.126 151 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 151 F C 1.997 177.716 175.800 -0.135 0.000 1.096 151 F CA 1.557 59.498 58.000 -0.097 0.000 1.255 151 F CB -0.318 38.692 39.000 0.016 0.000 0.997 151 F HN -0.112 nan 8.300 nan 0.000 0.479 152 R N -0.126 120.352 120.500 -0.037 0.000 2.092 152 R HA -0.122 4.218 4.340 -0.001 0.000 0.231 152 R C 2.518 178.752 176.300 -0.109 0.000 1.119 152 R CA 1.664 57.694 56.100 -0.116 0.000 0.970 152 R CB -0.680 29.554 30.300 -0.111 0.000 0.864 152 R HN 0.404 nan 8.270 nan 0.000 0.440 153 S N 0.388 115.952 115.700 -0.227 0.000 2.402 153 S HA -0.095 4.374 4.470 -0.001 0.000 0.229 153 S C 1.884 176.472 174.600 -0.020 0.000 1.021 153 S CA 0.855 58.944 58.200 -0.184 0.000 0.974 153 S CB -0.527 62.508 63.200 -0.275 0.000 0.800 153 S HN 0.302 nan 8.310 nan 0.000 0.484 154 F N 1.356 121.369 119.950 0.104 0.000 2.163 154 F HA 0.171 4.697 4.527 -0.001 0.000 0.297 154 F C 2.347 178.204 175.800 0.096 0.000 1.094 154 F CA 0.448 58.512 58.000 0.106 0.000 1.290 154 F CB -0.377 38.711 39.000 0.147 0.000 1.017 154 F HN 0.166 nan 8.300 nan 0.000 0.483 155 I N 0.495 121.219 120.570 0.256 0.000 2.226 155 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 155 I C 2.725 178.889 176.117 0.079 0.000 1.100 155 I CA 1.140 62.520 61.300 0.133 0.000 1.374 155 I CB -0.634 37.372 38.000 0.010 0.000 1.057 155 I HN 0.096 nan 8.210 nan 0.000 0.413 156 A N 0.499 123.352 122.820 0.054 0.000 1.972 156 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 156 A C 2.336 179.952 177.584 0.054 0.000 1.169 156 A CA 1.593 53.650 52.037 0.033 0.000 0.635 156 A CB -0.539 18.467 19.000 0.010 0.000 0.810 156 A HN 0.367 nan 8.150 nan 0.000 0.446 157 M N -1.602 118.053 119.600 0.093 0.000 2.254 157 M HA -0.100 4.380 4.480 -0.001 0.000 0.265 157 M C 2.111 178.456 176.300 0.074 0.000 1.066 157 M CA 1.627 56.981 55.300 0.091 0.000 1.123 157 M CB -0.154 32.528 32.600 0.137 0.000 1.388 157 M HN 0.415 nan 8.290 nan 0.000 0.425 158 E N 0.804 121.056 120.200 0.086 0.000 2.076 158 E HA -0.027 4.323 4.350 -0.001 0.000 0.190 158 E C 1.610 178.237 176.600 0.046 0.000 0.979 158 E CA 1.132 57.572 56.400 0.067 0.000 0.807 158 E CB 0.045 29.796 29.700 0.085 0.000 0.761 158 E HN 0.437 nan 8.360 nan 0.000 0.454 159 L N -1.556 119.691 121.223 0.041 0.000 2.616 159 L HA 0.331 4.671 4.340 -0.001 0.000 0.229 159 L C 1.101 177.982 176.870 0.018 0.000 1.110 159 L CA 0.229 55.084 54.840 0.025 0.000 0.884 159 L CB 0.324 42.394 42.059 0.018 0.000 1.115 159 L HN 0.313 nan 8.230 nan 0.000 0.481 160 G N 1.697 110.510 108.800 0.022 0.000 2.246 160 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.273 160 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.273 160 G C 0.065 174.969 174.900 0.007 0.000 1.055 160 G CA 0.396 45.505 45.100 0.015 0.000 0.851 160 G HN 0.268 nan 8.290 nan 0.000 0.500 161 V N -3.037 116.879 119.914 0.005 0.000 2.919 161 V HA 0.908 5.027 4.120 -0.001 0.000 0.316 161 V C 0.886 176.975 176.094 -0.008 0.000 1.077 161 V CA -0.390 61.908 62.300 -0.004 0.000 0.977 161 V CB 1.582 33.401 31.823 -0.008 0.000 1.039 161 V HN 1.168 nan 8.190 nan 0.000 0.441 162 S N 1.886 117.579 115.700 -0.013 0.000 2.558 162 S HA 0.165 4.634 4.470 -0.001 0.000 0.288 162 S C 0.970 175.555 174.600 -0.025 0.000 1.318 162 S CA 0.003 58.192 58.200 -0.018 0.000 1.056 162 S CB 0.151 63.340 63.200 -0.019 0.000 0.853 162 S HN 0.751 nan 8.310 nan 0.000 0.505 163 M N 3.284 122.866 119.600 -0.029 0.000 2.476 163 M HA -0.059 4.421 4.480 -0.001 0.000 0.262 163 M C 2.206 178.480 176.300 -0.044 0.000 1.079 163 M CA 0.868 56.144 55.300 -0.041 0.000 1.104 163 M CB -0.215 32.358 32.600 -0.046 0.000 1.409 163 M HN 0.825 nan 8.290 nan 0.000 0.467 164 Q N 0.666 120.444 119.800 -0.036 0.000 2.291 164 Q HA -0.149 4.191 4.340 -0.001 0.000 0.205 164 Q C 0.175 176.152 176.000 -0.038 0.000 0.970 164 Q CA 0.964 56.746 55.803 -0.036 0.000 0.876 164 Q CB 0.318 29.038 28.738 -0.029 0.000 0.935 164 Q HN 0.404 nan 8.270 nan 0.000 0.455 165 D N 0.123 120.501 120.400 -0.037 0.000 2.491 165 D HA 0.219 4.859 4.640 -0.001 0.000 0.228 165 D C -0.500 175.772 176.300 -0.047 0.000 1.183 165 D CA 0.183 54.161 54.000 -0.037 0.000 0.827 165 D CB 0.409 41.192 40.800 -0.029 0.000 0.989 165 D HN 0.254 nan 8.370 nan 0.000 0.494 166 I N 0.635 121.170 120.570 -0.059 0.000 2.466 166 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 166 I C -0.302 175.757 176.117 -0.096 0.000 1.026 166 I CA -0.877 60.373 61.300 -0.083 0.000 1.078 166 I CB 2.019 39.961 38.000 -0.097 0.000 1.249 166 I HN -0.285 nan 8.210 nan 0.000 0.429 167 N N 4.848 123.486 118.700 -0.105 0.000 2.446 167 N HA 0.648 5.387 4.740 -0.001 0.000 0.265 167 N C -0.987 174.440 175.510 -0.140 0.000 0.975 167 N CA -0.304 52.688 53.050 -0.097 0.000 0.928 167 N CB 1.451 39.898 38.487 -0.067 0.000 1.160 167 N HN 0.740 nan 8.380 nan 0.000 0.495 168 A N 3.098 125.829 122.820 -0.149 0.000 2.271 168 A HA 0.408 4.728 4.320 -0.001 0.000 0.317 168 A C -0.462 177.115 177.584 -0.012 0.000 1.245 168 A CA -0.699 51.220 52.037 -0.197 0.000 0.857 168 A CB 0.475 19.314 19.000 -0.268 0.000 1.175 168 A HN 0.799 nan 8.150 nan 0.000 0.512 169 C N 3.781 123.115 119.300 0.057 0.000 2.285 169 C HA 0.687 5.146 4.460 -0.001 0.000 0.335 169 C C -0.372 174.723 174.990 0.174 0.000 1.267 169 C CA -0.018 59.075 59.018 0.124 0.000 1.762 169 C CB -0.894 26.965 27.740 0.199 0.000 2.365 169 C HN 0.660 nan 8.230 nan 0.000 0.527 170 V N 8.467 128.460 119.914 0.132 0.000 2.524 170 V HA 0.446 4.566 4.120 -0.001 0.000 0.297 170 V C -0.180 175.945 176.094 0.051 0.000 1.035 170 V CA -0.334 62.038 62.300 0.120 0.000 0.867 170 V CB 1.271 33.178 31.823 0.140 0.000 1.004 170 V HN 0.799 nan 8.190 nan 0.000 0.426 171 L N 3.077 124.314 121.223 0.022 0.000 2.299 171 L HA 0.987 5.327 4.340 -0.001 0.000 0.268 171 L C 1.052 177.886 176.870 -0.060 0.000 1.012 171 L CA -0.132 54.681 54.840 -0.045 0.000 0.816 171 L CB 1.709 43.710 42.059 -0.097 0.000 1.355 171 L HN 0.893 nan 8.230 nan 0.000 0.457 172 G N -0.292 108.447 108.800 -0.101 0.000 2.642 172 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.231 172 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.231 172 G C -0.021 174.825 174.900 -0.090 0.000 1.338 172 G CA -0.328 44.721 45.100 -0.086 0.000 0.883 172 G HN 1.055 nan 8.290 nan 0.000 0.570 173 G N -2.036 106.718 108.800 -0.077 0.000 2.695 173 G HA2 0.596 4.556 3.960 -0.001 0.000 0.213 173 G HA3 0.596 4.556 3.960 -0.001 0.000 0.213 173 G C -0.365 174.473 174.900 -0.103 0.000 1.406 173 G CA -0.094 44.932 45.100 -0.123 0.000 1.049 173 G HN 0.820 nan 8.290 nan 0.000 0.573 174 H N -0.779 118.299 119.070 0.014 0.000 2.483 174 H HA 0.528 5.084 4.556 -0.000 0.000 0.338 174 H C 1.077 176.408 175.328 0.006 0.000 1.152 174 H CA 0.355 56.411 56.048 0.013 0.000 1.264 174 H CB 0.998 30.772 29.762 0.019 0.000 1.510 174 H HN 1.062 nan 8.280 nan 0.000 0.530 175 G N 2.534 111.422 108.800 0.146 0.000 2.514 175 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.265 175 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.265 175 G C 0.550 175.472 174.900 0.036 0.000 1.150 175 G CA 0.588 45.726 45.100 0.063 0.000 0.959 175 G HN 0.600 nan 8.290 nan 0.000 0.556 176 D N 1.504 121.918 120.400 0.023 0.000 2.363 176 D HA 0.421 5.061 4.640 -0.001 0.000 0.226 176 D C 2.197 178.503 176.300 0.010 0.000 1.020 176 D CA 1.374 55.379 54.000 0.009 0.000 0.892 176 D CB -0.042 40.760 40.800 0.005 0.000 0.900 176 D HN 0.778 nan 8.370 nan 0.000 0.531 177 A N 0.018 122.850 122.820 0.019 0.000 2.238 177 A HA 0.150 4.470 4.320 -0.001 0.000 0.210 177 A C 1.020 178.603 177.584 -0.000 0.000 1.179 177 A CA -0.219 51.822 52.037 0.008 0.000 0.827 177 A CB -0.280 18.726 19.000 0.010 0.000 0.856 177 A HN 0.213 nan 8.150 nan 0.000 0.488 178 M N 1.403 121.011 119.600 0.013 0.000 2.219 178 M HA 0.281 4.761 4.480 -0.001 0.000 0.353 178 M C -1.299 175.001 176.300 -0.001 0.000 1.304 178 M CA 0.318 55.624 55.300 0.011 0.000 1.115 178 M CB 0.732 33.355 32.600 0.038 0.000 1.664 178 M HN -0.004 nan 8.290 nan 0.000 0.459 179 V N 8.094 128.007 119.914 -0.002 0.000 2.276 179 V HA 0.340 4.460 4.120 -0.001 0.000 0.268 179 V C -2.211 173.905 176.094 0.037 0.000 1.032 179 V CA -1.308 60.996 62.300 0.005 0.000 0.810 179 V CB 0.484 32.302 31.823 -0.009 0.000 1.060 179 V HN 0.710 nan 8.190 nan 0.000 0.446 180 P HA 0.193 nan 4.420 nan 0.000 0.282 180 P C -0.368 177.017 177.300 0.142 0.000 1.274 180 P CA 0.015 63.193 63.100 0.130 0.000 0.770 180 P CB 1.684 33.416 31.700 0.055 0.000 0.867 181 V N 5.543 125.550 119.914 0.156 0.000 2.353 181 V HA -0.006 4.114 4.120 -0.001 0.000 0.264 181 V C 2.002 178.147 176.094 0.086 0.000 1.049 181 V CA -0.124 62.227 62.300 0.085 0.000 0.896 181 V CB 0.754 32.633 31.823 0.093 0.000 1.025 181 V HN 0.327 nan 8.190 nan 0.000 0.475 182 V N 5.117 125.067 119.914 0.060 0.000 2.343 182 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 182 V C 2.363 178.447 176.094 -0.018 0.000 1.051 182 V CA 2.323 64.663 62.300 0.067 0.000 1.036 182 V CB -0.727 31.135 31.823 0.066 0.000 0.654 182 V HN 1.041 nan 8.190 nan 0.000 0.451 183 K N -0.595 119.717 120.400 -0.146 0.000 2.442 183 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 183 K C 1.293 177.857 176.600 -0.060 0.000 1.042 183 K CA 1.564 57.738 56.287 -0.189 0.000 0.958 183 K CB -0.306 31.983 32.500 -0.351 0.000 0.766 183 K HN 0.592 nan 8.250 nan 0.000 0.474 184 Y N 1.161 121.472 120.300 0.019 0.000 2.636 184 Y HA 0.195 4.745 4.550 -0.001 0.000 0.260 184 Y C -0.125 175.756 175.900 -0.032 0.000 1.177 184 Y CA -1.031 57.070 58.100 0.002 0.000 1.209 184 Y CB 1.250 39.722 38.460 0.019 0.000 1.166 184 Y HN -0.094 nan 8.280 nan 0.000 0.531 185 T N 1.442 116.040 114.554 0.074 0.000 2.770 185 T HA 0.405 4.755 4.350 -0.001 0.000 0.283 185 T C 0.104 174.762 174.700 -0.070 0.000 0.988 185 T CA -0.428 61.629 62.100 -0.073 0.000 0.957 185 T CB 1.287 70.037 68.868 -0.198 0.000 0.930 185 T HN 0.257 nan 8.240 nan 0.000 0.443 186 T N -0.636 113.868 114.554 -0.083 0.000 2.841 186 T HA 0.734 5.083 4.350 -0.001 0.000 0.296 186 T C -1.089 173.570 174.700 -0.069 0.000 1.166 186 T CA -0.786 61.281 62.100 -0.056 0.000 1.007 186 T CB 1.372 70.228 68.868 -0.019 0.000 1.253 186 T HN 0.239 nan 8.240 nan 0.000 0.511 187 V N 1.524 121.410 119.914 -0.046 0.000 2.409 187 V HA 0.682 4.801 4.120 -0.001 0.000 0.290 187 V C 0.796 176.873 176.094 -0.027 0.000 1.017 187 V CA -0.080 62.196 62.300 -0.041 0.000 0.841 187 V CB 0.159 31.963 31.823 -0.032 0.000 1.003 187 V HN 1.843 nan 8.190 nan 0.000 0.426 188 A N 4.014 126.817 122.820 -0.029 0.000 2.822 188 A HA 0.024 4.344 4.320 -0.001 0.000 0.287 188 A C 1.780 179.354 177.584 -0.017 0.000 1.479 188 A CA 1.369 53.393 52.037 -0.022 0.000 0.779 188 A CB -1.544 17.446 19.000 -0.017 0.000 1.022 188 A HN 2.588 nan 8.150 nan 0.000 0.532 189 G N -2.642 106.147 108.800 -0.019 0.000 2.199 189 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.254 189 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.254 189 G C 0.003 174.903 174.900 -0.001 0.000 0.982 189 G CA 0.322 45.416 45.100 -0.010 0.000 0.632 189 G HN 1.408 nan 8.290 nan 0.000 0.529 190 I N 2.006 122.573 120.570 -0.005 0.000 2.352 190 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 190 I C -2.024 174.092 176.117 -0.000 0.000 1.036 190 I CA -3.285 58.015 61.300 -0.000 0.000 1.336 190 I CB 0.598 38.596 38.000 -0.003 0.000 1.407 190 I HN -0.157 nan 8.210 nan 0.000 0.497 191 P HA 0.080 nan 4.420 nan 0.000 0.265 191 P C 1.388 178.688 177.300 0.000 0.000 1.193 191 P CA 0.033 63.139 63.100 0.011 0.000 0.765 191 P CB 0.532 32.243 31.700 0.019 0.000 0.823 192 I N 1.167 121.732 120.570 -0.009 0.000 2.454 192 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 192 I C 1.686 177.812 176.117 0.015 0.000 1.156 192 I CA 1.837 63.134 61.300 -0.005 0.000 1.433 192 I CB -1.059 36.932 38.000 -0.016 0.000 1.082 192 I HN 0.246 nan 8.210 nan 0.000 0.432 193 S N 0.694 116.405 115.700 0.017 0.000 2.440 193 S HA -0.201 4.269 4.470 -0.001 0.000 0.238 193 S C 1.349 175.958 174.600 0.015 0.000 1.010 193 S CA 1.541 59.752 58.200 0.019 0.000 0.972 193 S CB -0.605 62.604 63.200 0.014 0.000 0.774 193 S HN 0.500 nan 8.310 nan 0.000 0.501 194 D N 1.163 121.570 120.400 0.011 0.000 2.249 194 D HA 0.202 4.842 4.640 -0.001 0.000 0.205 194 D C 1.593 177.899 176.300 0.010 0.000 0.962 194 D CA 0.682 54.687 54.000 0.010 0.000 0.860 194 D CB -0.031 40.774 40.800 0.008 0.000 0.955 194 D HN 0.445 nan 8.370 nan 0.000 0.505 195 L N -1.002 120.228 121.223 0.011 0.000 2.575 195 L HA 0.292 4.631 4.340 -0.001 0.000 0.228 195 L C 0.285 177.166 176.870 0.018 0.000 1.075 195 L CA 0.167 55.014 54.840 0.012 0.000 0.867 195 L CB 0.498 42.562 42.059 0.008 0.000 1.097 195 L HN -0.139 nan 8.230 nan 0.000 0.485 196 L N -0.585 120.652 121.223 0.024 0.000 2.371 196 L HA 0.519 4.858 4.340 -0.001 0.000 0.262 196 L C -2.467 174.421 176.870 0.030 0.000 1.006 196 L CA -1.932 52.927 54.840 0.031 0.000 0.818 196 L CB 2.091 44.178 42.059 0.046 0.000 1.354 196 L HN -0.300 nan 8.230 nan 0.000 0.415 197 P HA 0.089 nan 4.420 nan 0.000 0.269 197 P C 0.151 177.467 177.300 0.026 0.000 1.215 197 P CA -0.125 62.988 63.100 0.022 0.000 0.780 197 P CB 0.927 32.638 31.700 0.018 0.000 0.898 198 A N 2.683 125.515 122.820 0.021 0.000 1.917 198 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 198 A C 1.783 179.379 177.584 0.021 0.000 1.182 198 A CA 1.970 54.020 52.037 0.022 0.000 0.633 198 A CB -1.099 17.910 19.000 0.014 0.000 0.819 198 A HN 0.607 nan 8.150 nan 0.000 0.448 199 E N -0.547 119.662 120.200 0.015 0.000 2.051 199 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 199 E C 2.043 178.651 176.600 0.013 0.000 0.991 199 E CA 1.733 58.139 56.400 0.009 0.000 0.799 199 E CB -0.901 28.801 29.700 0.005 0.000 0.748 199 E HN 0.530 nan 8.360 nan 0.000 0.449 200 T N 1.015 115.582 114.554 0.022 0.000 2.746 200 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 200 T C 1.891 176.623 174.700 0.053 0.000 1.039 200 T CA 1.035 63.154 62.100 0.031 0.000 1.142 200 T CB -0.282 68.608 68.868 0.037 0.000 0.866 200 T HN 0.091 nan 8.240 nan 0.000 0.444 201 I N 1.180 121.789 120.570 0.066 0.000 2.286 201 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 201 I C 2.283 178.444 176.117 0.073 0.000 1.115 201 I CA 1.150 62.515 61.300 0.108 0.000 1.392 201 I CB -0.359 37.703 38.000 0.104 0.000 1.065 201 I HN 0.171 nan 8.210 nan 0.000 0.418 202 D N 1.366 121.784 120.400 0.030 0.000 2.117 202 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 202 D C 2.100 178.380 176.300 -0.032 0.000 0.987 202 D CA 1.399 55.397 54.000 -0.004 0.000 0.829 202 D CB -0.152 40.644 40.800 -0.006 0.000 0.961 202 D HN 0.519 nan 8.370 nan 0.000 0.460 203 K N 1.027 121.411 120.400 -0.026 0.000 2.057 203 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 203 K C 2.344 178.893 176.600 -0.086 0.000 1.050 203 K CA 0.822 57.075 56.287 -0.056 0.000 0.935 203 K CB -0.563 31.909 32.500 -0.048 0.000 0.715 203 K HN 0.110 nan 8.250 nan 0.000 0.439 204 L N 1.441 122.646 121.223 -0.031 0.000 2.046 204 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 204 L C 2.541 179.313 176.870 -0.163 0.000 1.077 204 L CA 0.800 55.642 54.840 0.004 0.000 0.747 204 L CB -0.445 41.761 42.059 0.247 0.000 0.896 204 L HN 0.049 nan 8.230 nan 0.000 0.432 205 V N -0.475 119.295 119.914 -0.240 0.000 2.343 205 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 205 V C 2.534 178.474 176.094 -0.257 0.000 1.051 205 V CA 1.539 63.584 62.300 -0.425 0.000 1.036 205 V CB -0.407 31.275 31.823 -0.235 0.000 0.654 205 V HN 0.415 nan 8.190 nan 0.000 0.451 206 E N -0.006 120.099 120.200 -0.159 0.000 2.072 206 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 206 E C 2.304 178.830 176.600 -0.124 0.000 0.982 206 E CA 0.913 57.242 56.400 -0.118 0.000 0.803 206 E CB -0.356 29.289 29.700 -0.092 0.000 0.755 206 E HN 0.505 nan 8.360 nan 0.000 0.453 207 R N 0.523 120.918 120.500 -0.175 0.000 2.120 207 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 207 R C 2.010 178.274 176.300 -0.060 0.000 1.123 207 R CA 1.631 57.585 56.100 -0.243 0.000 0.975 207 R CB -0.076 29.872 30.300 -0.586 0.000 0.866 207 R HN 0.069 nan 8.270 nan 0.000 0.446 208 T N 0.296 114.867 114.554 0.028 0.000 2.777 208 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 208 T C 1.707 176.436 174.700 0.048 0.000 1.040 208 T CA 1.129 63.320 62.100 0.151 0.000 1.141 208 T CB -0.105 68.695 68.868 -0.113 0.000 0.868 208 T HN 0.348 nan 8.240 nan 0.000 0.444 209 R N 1.440 121.923 120.500 -0.029 0.000 2.091 209 R HA 0.008 4.347 4.340 -0.001 0.000 0.238 209 R C 1.311 177.611 176.300 0.000 0.000 1.136 209 R CA 1.152 57.245 56.100 -0.012 0.000 0.959 209 R CB -0.136 30.143 30.300 -0.035 0.000 0.856 209 R HN 0.341 nan 8.270 nan 0.000 0.437 210 N N -0.024 118.667 118.700 -0.014 0.000 2.276 210 N HA 0.038 4.778 4.740 -0.001 0.000 0.212 210 N C 1.179 176.689 175.510 -0.000 0.000 1.127 210 N CA 0.315 53.353 53.050 -0.021 0.000 0.834 210 N CB 0.867 39.327 38.487 -0.044 0.000 1.014 210 N HN 0.257 nan 8.380 nan 0.000 0.491 211 G N 1.179 110.010 108.800 0.051 0.000 2.476 211 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 211 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 211 G C 1.539 176.469 174.900 0.050 0.000 1.164 211 G CA 1.153 46.323 45.100 0.116 0.000 0.768 211 G HN 0.383 nan 8.290 nan 0.000 0.560 212 G N 0.988 109.777 108.800 -0.018 0.000 2.418 212 G HA2 0.041 4.000 3.960 -0.001 0.000 0.217 212 G HA3 0.041 4.000 3.960 -0.001 0.000 0.217 212 G C 2.041 176.925 174.900 -0.027 0.000 1.158 212 G CA 1.547 46.618 45.100 -0.049 0.000 0.771 212 G HN 0.713 nan 8.290 nan 0.000 0.545 213 A N 0.361 123.160 122.820 -0.034 0.000 2.015 213 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 213 A C 2.102 179.658 177.584 -0.048 0.000 1.163 213 A CA 1.853 53.868 52.037 -0.037 0.000 0.646 213 A CB -0.335 18.640 19.000 -0.041 0.000 0.806 213 A HN 0.497 nan 8.150 nan 0.000 0.448 214 E N -0.167 120.010 120.200 -0.037 0.000 2.106 214 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 214 E C 1.677 178.253 176.600 -0.040 0.000 0.984 214 E CA 1.165 57.525 56.400 -0.066 0.000 0.806 214 E CB -0.078 29.617 29.700 -0.009 0.000 0.750 214 E HN 0.518 nan 8.360 nan 0.000 0.458 215 I N 0.697 121.294 120.570 0.044 0.000 2.233 215 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 215 I C 2.512 178.676 176.117 0.078 0.000 1.093 215 I CA 0.658 62.021 61.300 0.104 0.000 1.380 215 I CB -1.220 36.826 38.000 0.076 0.000 1.067 215 I HN 0.072 nan 8.210 nan 0.000 0.413 216 V N 1.163 121.096 119.914 0.032 0.000 2.282 216 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 216 V C 2.696 178.797 176.094 0.011 0.000 1.057 216 V CA 2.057 64.373 62.300 0.027 0.000 1.032 216 V CB -0.717 31.110 31.823 0.005 0.000 0.645 216 V HN 0.439 nan 8.190 nan 0.000 0.447 217 E N -0.549 119.621 120.200 -0.049 0.000 2.171 217 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 217 E C 2.133 178.692 176.600 -0.069 0.000 0.997 217 E CA 1.615 57.957 56.400 -0.096 0.000 0.810 217 E CB -0.208 29.377 29.700 -0.191 0.000 0.738 217 E HN 0.709 nan 8.360 nan 0.000 0.467 218 H N -0.157 118.924 119.070 0.018 0.000 2.403 218 H HA 0.048 4.604 4.556 -0.001 0.000 0.298 218 H C 2.224 177.569 175.328 0.030 0.000 1.059 218 H CA 0.928 56.989 56.048 0.022 0.000 1.363 218 H CB -0.005 29.771 29.762 0.024 0.000 1.410 218 H HN 0.182 nan 8.280 nan 0.000 0.528 219 L N 0.091 121.412 121.223 0.163 0.000 2.418 219 L HA -0.040 4.300 4.340 -0.001 0.000 0.218 219 L C 1.934 178.853 176.870 0.081 0.000 1.125 219 L CA 0.601 55.512 54.840 0.117 0.000 0.835 219 L CB -0.025 42.106 42.059 0.121 0.000 0.953 219 L HN 0.201 nan 8.230 nan 0.000 0.454 220 K N 0.094 120.531 120.400 0.062 0.000 6.035 220 K HA -0.308 4.012 4.320 -0.001 0.000 0.451 220 K C 0.129 176.749 176.600 0.034 0.000 0.399 220 K CA 2.038 58.349 56.287 0.040 0.000 1.899 220 K CB -0.637 31.887 32.500 0.040 0.000 0.814 220 K HN 0.390 nan 8.250 nan 0.000 0.694 221 Q N -0.348 119.477 119.800 0.042 0.000 2.340 221 Q HA 0.571 4.911 4.340 -0.001 0.000 0.268 221 Q C -0.090 175.936 176.000 0.045 0.000 1.031 221 Q CA -0.130 55.693 55.803 0.033 0.000 0.804 221 Q CB 2.259 31.013 28.738 0.026 0.000 1.286 221 Q HN 0.555 nan 8.270 nan 0.000 0.448 222 G N 1.321 110.141 108.800 0.035 0.000 2.828 222 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.463 222 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.463 222 G C -0.414 174.527 174.900 0.069 0.000 1.394 222 G CA -0.288 44.838 45.100 0.044 0.000 0.862 222 G HN 1.002 nan 8.290 nan 0.000 0.540 223 S N -0.837 114.918 115.700 0.093 0.000 2.811 223 S HA 0.957 5.427 4.470 -0.001 0.000 0.311 223 S C 0.519 175.219 174.600 0.165 0.000 1.152 223 S CA 0.414 58.672 58.200 0.097 0.000 0.864 223 S CB 1.344 64.575 63.200 0.052 0.000 1.226 223 S HN 2.574 nan 8.310 nan 0.000 0.541 224 A N 0.203 123.077 122.820 0.090 0.000 2.547 224 A HA 0.513 4.833 4.320 -0.001 0.000 0.233 224 A C 0.259 177.911 177.584 0.113 0.000 1.067 224 A CA 0.303 52.355 52.037 0.025 0.000 0.763 224 A CB -0.821 18.177 19.000 -0.003 0.000 1.007 224 A HN 1.631 nan 8.150 nan 0.000 0.506 225 F N -3.195 116.696 119.950 -0.099 0.000 2.897 225 F HA 0.221 4.748 4.527 -0.001 0.000 0.377 225 F C 1.165 176.885 175.800 -0.133 0.000 0.917 225 F CA -0.297 57.612 58.000 -0.151 0.000 1.079 225 F CB -0.164 38.693 39.000 -0.239 0.000 1.068 225 F HN 0.469 nan 8.300 nan 0.000 0.581 226 Y N 1.844 121.989 120.300 -0.258 0.000 2.163 226 Y HA 0.070 4.620 4.550 -0.001 0.000 0.288 226 Y C 2.763 178.642 175.900 -0.035 0.000 1.136 226 Y CA 1.469 59.501 58.100 -0.115 0.000 1.147 226 Y CB -0.443 37.877 38.460 -0.233 0.000 0.987 226 Y HN 0.238 nan 8.280 nan 0.000 0.509 227 A N 0.093 122.970 122.820 0.096 0.000 1.897 227 A HA -0.070 4.250 4.320 -0.001 0.000 0.215 227 A C -0.370 177.251 177.584 0.062 0.000 1.181 227 A CA 1.238 53.310 52.037 0.058 0.000 0.620 227 A CB -1.713 17.301 19.000 0.024 0.000 0.821 227 A HN 0.256 nan 8.150 nan 0.000 0.443 228 P HA -0.123 nan 4.420 nan 0.000 0.215 228 P C 1.775 179.125 177.300 0.084 0.000 1.153 228 P CA 1.981 65.127 63.100 0.078 0.000 0.853 228 P CB -0.069 31.682 31.700 0.086 0.000 0.788 229 A N -0.711 122.172 122.820 0.104 0.000 1.873 229 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 229 A C 2.334 179.966 177.584 0.080 0.000 1.186 229 A CA 2.144 54.243 52.037 0.103 0.000 0.616 229 A CB -1.541 17.547 19.000 0.147 0.000 0.823 229 A HN 0.107 nan 8.150 nan 0.000 0.442 230 S N 0.357 116.107 115.700 0.083 0.000 2.370 230 S HA -0.149 4.320 4.470 -0.001 0.000 0.226 230 S C 2.275 176.895 174.600 0.034 0.000 1.033 230 S CA 1.552 59.782 58.200 0.051 0.000 1.011 230 S CB -0.394 62.833 63.200 0.045 0.000 0.852 230 S HN 0.623 nan 8.310 nan 0.000 0.457 231 S N 1.039 116.764 115.700 0.041 0.000 2.370 231 S HA -0.080 4.390 4.470 -0.001 0.000 0.226 231 S C 2.026 176.647 174.600 0.034 0.000 1.033 231 S CA 1.119 59.340 58.200 0.035 0.000 1.011 231 S CB -0.437 62.790 63.200 0.046 0.000 0.852 231 S HN 0.325 nan 8.310 nan 0.000 0.457 232 V N 1.420 121.360 119.914 0.043 0.000 2.343 232 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 232 V C 2.281 178.391 176.094 0.027 0.000 1.051 232 V CA 1.409 63.733 62.300 0.039 0.000 1.036 232 V CB -0.669 31.182 31.823 0.046 0.000 0.654 232 V HN 0.344 nan 8.190 nan 0.000 0.451 233 V N -0.142 119.785 119.914 0.022 0.000 2.490 233 V HA -0.286 3.833 4.120 -0.001 0.000 0.250 233 V C 2.407 178.501 176.094 0.001 0.000 1.061 233 V CA 2.234 64.537 62.300 0.006 0.000 1.064 233 V CB -0.576 31.245 31.823 -0.003 0.000 0.670 233 V HN 0.669 nan 8.190 nan 0.000 0.461 234 E N -0.234 119.968 120.200 0.004 0.000 2.077 234 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 234 E C 2.249 178.849 176.600 0.001 0.000 0.989 234 E CA 1.514 57.913 56.400 -0.002 0.000 0.800 234 E CB -0.121 29.577 29.700 -0.003 0.000 0.746 234 E HN 0.556 nan 8.360 nan 0.000 0.452 235 M N -0.218 119.387 119.600 0.009 0.000 2.132 235 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 235 M C 2.273 178.581 176.300 0.013 0.000 1.065 235 M CA 1.002 56.310 55.300 0.013 0.000 1.122 235 M CB 0.044 32.657 32.600 0.022 0.000 1.365 235 M HN 0.053 nan 8.290 nan 0.000 0.411 236 V N 0.403 120.325 119.914 0.013 0.000 2.343 236 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 236 V C 2.234 178.331 176.094 0.005 0.000 1.051 236 V CA 2.187 64.494 62.300 0.012 0.000 1.036 236 V CB -0.853 30.976 31.823 0.009 0.000 0.654 236 V HN 0.551 nan 8.190 nan 0.000 0.451 237 E N -0.044 120.155 120.200 -0.001 0.000 2.110 237 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 237 E C 2.404 179.003 176.600 -0.002 0.000 0.988 237 E CA 1.490 57.887 56.400 -0.005 0.000 0.804 237 E CB -0.194 29.498 29.700 -0.012 0.000 0.745 237 E HN 0.519 nan 8.360 nan 0.000 0.458 238 S N -0.093 115.607 115.700 -0.000 0.000 2.368 238 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 238 S C 1.949 176.553 174.600 0.007 0.000 1.030 238 S CA 1.151 59.352 58.200 0.001 0.000 0.999 238 S CB -0.238 62.962 63.200 -0.000 0.000 0.844 238 S HN 0.340 nan 8.310 nan 0.000 0.459 239 I N 0.791 121.368 120.570 0.011 0.000 2.163 239 I HA -0.115 4.055 4.170 -0.001 0.000 0.240 239 I C 2.297 178.422 176.117 0.014 0.000 1.081 239 I CA 0.969 62.279 61.300 0.016 0.000 1.353 239 I CB -0.488 37.525 38.000 0.022 0.000 1.054 239 I HN 0.179 nan 8.210 nan 0.000 0.407 240 V N 1.182 121.103 119.914 0.011 0.000 2.295 240 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 240 V C 2.073 178.172 176.094 0.007 0.000 1.049 240 V CA 1.663 63.968 62.300 0.009 0.000 1.024 240 V CB -0.475 31.351 31.823 0.005 0.000 0.648 240 V HN 0.390 nan 8.190 nan 0.000 0.447 241 L N -0.143 121.083 121.223 0.004 0.000 2.612 241 L HA 0.187 4.527 4.340 -0.001 0.000 0.230 241 L C 0.826 177.699 176.870 0.004 0.000 1.140 241 L CA 0.274 55.116 54.840 0.003 0.000 0.896 241 L CB -0.588 41.470 42.059 -0.001 0.000 1.065 241 L HN 0.402 nan 8.230 nan 0.000 0.447 242 D N 1.181 121.585 120.400 0.007 0.000 2.697 242 D HA -0.217 4.422 4.640 -0.001 0.000 0.235 242 D C 1.289 177.593 176.300 0.007 0.000 1.167 242 D CA 0.556 54.562 54.000 0.009 0.000 0.656 242 D CB -0.148 40.659 40.800 0.010 0.000 1.025 242 D HN 0.302 nan 8.370 nan 0.000 0.419 243 R N 0.902 121.404 120.500 0.003 0.000 2.193 243 R HA -0.002 4.337 4.340 -0.001 0.000 0.213 243 R C 0.814 177.114 176.300 -0.001 0.000 1.055 243 R CA 0.632 56.732 56.100 -0.001 0.000 0.995 243 R CB 0.140 30.436 30.300 -0.006 0.000 0.893 243 R HN 0.115 nan 8.270 nan 0.000 0.459 244 K N 0.802 121.205 120.400 0.005 0.000 3.167 244 K HA -0.133 4.186 4.320 -0.001 0.000 0.272 244 K C -0.652 175.942 176.600 -0.010 0.000 1.137 244 K CA 0.573 56.865 56.287 0.010 0.000 0.800 244 K CB -1.280 31.231 32.500 0.017 0.000 1.253 244 K HN 0.177 nan 8.250 nan 0.000 0.497 245 R N 0.026 120.514 120.500 -0.019 0.000 2.784 245 R HA 0.219 4.559 4.340 -0.001 0.000 0.266 245 R C 0.536 176.794 176.300 -0.071 0.000 1.044 245 R CA -0.301 55.773 56.100 -0.043 0.000 1.151 245 R CB 0.490 30.769 30.300 -0.034 0.000 1.037 245 R HN -0.020 nan 8.270 nan 0.000 0.478 246 V N 5.056 124.896 119.914 -0.123 0.000 2.313 246 V HA 0.355 4.475 4.120 -0.001 0.000 0.278 246 V C -0.005 175.998 176.094 -0.151 0.000 1.017 246 V CA -0.380 61.790 62.300 -0.215 0.000 0.823 246 V CB 0.801 32.395 31.823 -0.381 0.000 1.010 246 V HN 0.426 nan 8.190 nan 0.000 0.443 247 L N 7.151 128.314 121.223 -0.100 0.000 2.401 247 L HA 0.606 4.946 4.340 -0.001 0.000 0.266 247 L C -2.562 174.286 176.870 -0.036 0.000 0.991 247 L CA -1.971 52.835 54.840 -0.058 0.000 0.818 247 L CB 3.252 45.293 42.059 -0.030 0.000 1.321 247 L HN 0.333 nan 8.230 nan 0.000 0.413 248 P HA 0.198 nan 4.420 nan 0.000 0.280 248 P C -1.067 176.230 177.300 -0.005 0.000 1.300 248 P CA -0.200 62.894 63.100 -0.011 0.000 0.785 248 P CB 0.765 32.463 31.700 -0.003 0.000 0.874 249 C N 2.704 122.002 119.300 -0.002 0.000 3.044 249 C HA 0.769 5.228 4.460 -0.001 0.000 0.315 249 C C 0.511 175.506 174.990 0.009 0.000 1.320 249 C CA -0.711 58.312 59.018 0.009 0.000 1.582 249 C CB 1.810 29.564 27.740 0.024 0.000 2.039 249 C HN 0.594 nan 8.230 nan 0.000 0.466 250 A N 1.246 124.089 122.820 0.039 0.000 2.354 250 A HA 0.657 4.976 4.320 -0.001 0.000 0.281 250 A C -0.171 177.500 177.584 0.145 0.000 1.174 250 A CA -0.054 52.035 52.037 0.087 0.000 0.828 250 A CB -0.119 18.956 19.000 0.125 0.000 1.099 250 A HN 1.727 nan 8.150 nan 0.000 0.516 251 V N 0.092 120.001 119.914 -0.010 0.000 3.188 251 V HA 0.920 5.040 4.120 -0.001 0.000 0.305 251 V C 0.209 175.754 176.094 -0.916 0.000 1.232 251 V CA -0.370 61.749 62.300 -0.302 0.000 1.043 251 V CB 1.332 33.035 31.823 -0.199 0.000 1.068 251 V HN 1.320 nan 8.190 nan 0.000 0.439 252 G N 2.160 109.993 108.800 -1.612 0.000 2.358 252 G HA2 0.553 4.512 3.960 -0.001 0.000 0.273 252 G HA3 0.553 4.512 3.960 -0.001 0.000 0.273 252 G C -0.486 174.024 174.900 -0.650 0.000 1.215 252 G CA -0.504 43.693 45.100 -1.505 0.000 0.910 252 G HN 0.807 nan 8.290 nan 0.000 0.467 253 L N 1.669 122.648 121.223 -0.408 0.000 2.416 253 L HA 0.442 4.782 4.340 -0.001 0.000 0.262 253 L C 0.714 177.491 176.870 -0.155 0.000 1.093 253 L CA -0.472 54.246 54.840 -0.203 0.000 0.801 253 L CB 1.397 43.400 42.059 -0.094 0.000 1.191 253 L HN 0.589 nan 8.230 nan 0.000 0.459 254 E N 0.415 120.559 120.200 -0.093 0.000 3.191 254 E HA 0.267 4.616 4.350 -0.001 0.000 0.192 254 E C 0.546 177.125 176.600 -0.035 0.000 0.972 254 E CA 0.326 56.688 56.400 -0.064 0.000 1.266 254 E CB 1.192 30.852 29.700 -0.068 0.000 1.076 254 E HN 0.999 nan 8.360 nan 0.000 0.462 255 G N 0.920 109.708 108.800 -0.020 0.000 2.901 255 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.194 255 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.194 255 G C 0.165 175.065 174.900 0.001 0.000 1.020 255 G CA -0.795 44.299 45.100 -0.010 0.000 0.787 255 G HN 0.147 nan 8.290 nan 0.000 0.477 256 Q N -0.345 119.459 119.800 0.008 0.000 2.333 256 Q HA 0.462 4.802 4.340 -0.001 0.000 0.299 256 Q C 0.524 176.614 176.000 0.150 0.000 1.067 256 Q CA 0.651 56.456 55.803 0.003 0.000 0.943 256 Q CB -0.134 28.643 28.738 0.065 0.000 1.233 256 Q HN 0.633 nan 8.270 nan 0.000 0.401 257 Y N -0.322 119.969 120.300 -0.015 0.000 4.604 257 Y HA -0.293 4.257 4.550 -0.000 0.000 0.230 257 Y C 1.231 177.126 175.900 -0.008 0.000 1.066 257 Y CA 1.060 59.157 58.100 -0.005 0.000 1.990 257 Y CB -1.900 36.559 38.460 -0.002 0.000 1.619 257 Y HN 1.005 nan 8.280 nan 0.000 0.649 258 G N -0.062 108.786 108.800 0.080 0.000 2.160 258 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.251 258 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.251 258 G C -0.100 174.833 174.900 0.055 0.000 1.008 258 G CA 0.271 45.401 45.100 0.051 0.000 0.724 258 G HN 0.539 nan 8.290 nan 0.000 0.514 259 I N 0.006 120.617 120.570 0.068 0.000 2.509 259 I HA 0.535 4.704 4.170 -0.001 0.000 0.293 259 I C -0.697 175.429 176.117 0.015 0.000 1.020 259 I CA -0.899 60.425 61.300 0.040 0.000 1.088 259 I CB 2.084 40.108 38.000 0.041 0.000 1.267 259 I HN 0.053 nan 8.210 nan 0.000 0.430 260 D N 5.344 125.746 120.400 0.003 0.000 2.619 260 D HA 0.405 5.045 4.640 -0.001 0.000 0.241 260 D C 0.171 176.466 176.300 -0.009 0.000 1.087 260 D CA -0.168 53.828 54.000 -0.008 0.000 0.851 260 D CB 1.260 42.062 40.800 0.003 0.000 1.474 260 D HN 0.369 nan 8.370 nan 0.000 0.478 261 K N 0.157 120.539 120.400 -0.030 0.000 4.378 261 K HA -0.148 4.172 4.320 -0.001 0.000 0.416 261 K C 0.153 176.750 176.600 -0.004 0.000 0.469 261 K CA 1.722 58.008 56.287 -0.002 0.000 1.807 261 K CB -2.890 29.655 32.500 0.075 0.000 0.965 261 K HN 0.610 nan 8.250 nan 0.000 0.530 262 T N 2.783 117.336 114.554 -0.001 0.000 2.946 262 T HA 0.201 4.550 4.350 -0.001 0.000 0.311 262 T C 0.468 175.168 174.700 0.000 0.000 1.063 262 T CA 0.087 62.203 62.100 0.028 0.000 1.139 262 T CB 0.033 68.904 68.868 0.004 0.000 0.994 262 T HN 0.043 nan 8.240 nan 0.000 0.547 263 F N 2.243 122.164 119.950 -0.049 0.000 2.404 263 F HA 0.581 5.108 4.527 -0.000 0.000 0.345 263 F C 0.437 176.206 175.800 -0.052 0.000 1.110 263 F CA -0.251 57.723 58.000 -0.042 0.000 1.130 263 F CB 1.189 40.198 39.000 0.016 0.000 1.129 263 F HN 0.276 nan 8.300 nan 0.000 0.500 264 V N 2.423 122.351 119.914 0.024 0.000 3.204 264 V HA 0.720 4.839 4.120 -0.001 0.000 0.298 264 V C -0.611 175.446 176.094 -0.062 0.000 1.328 264 V CA -0.725 61.561 62.300 -0.022 0.000 1.035 264 V CB 2.139 33.918 31.823 -0.074 0.000 1.095 264 V HN 0.787 nan 8.190 nan 0.000 0.442 265 G N 2.858 111.612 108.800 -0.076 0.000 2.358 265 G HA2 0.570 4.529 3.960 -0.001 0.000 0.273 265 G HA3 0.570 4.529 3.960 -0.001 0.000 0.273 265 G C -0.506 174.323 174.900 -0.119 0.000 1.215 265 G CA 0.495 45.547 45.100 -0.080 0.000 0.910 265 G HN 1.600 nan 8.290 nan 0.000 0.467 266 V N 0.407 120.270 119.914 -0.086 0.000 3.188 266 V HA 0.766 4.886 4.120 -0.001 0.000 0.305 266 V C -2.958 173.145 176.094 0.015 0.000 1.232 266 V CA -2.945 59.310 62.300 -0.074 0.000 1.043 266 V CB 2.163 33.934 31.823 -0.086 0.000 1.068 266 V HN 0.450 nan 8.190 nan 0.000 0.439 267 P HA 0.462 nan 4.420 nan 0.000 0.271 267 P C -0.656 176.715 177.300 0.118 0.000 1.220 267 P CA 0.055 63.175 63.100 0.033 0.000 0.768 267 P CB 1.027 32.722 31.700 -0.008 0.000 0.848 268 V N 0.238 120.185 119.914 0.054 0.000 3.078 268 V HA 0.568 4.688 4.120 -0.001 0.000 0.311 268 V C -0.612 175.531 176.094 0.081 0.000 1.138 268 V CA -1.285 61.106 62.300 0.152 0.000 1.007 268 V CB 2.364 34.239 31.823 0.086 0.000 1.045 268 V HN 0.289 nan 8.190 nan 0.000 0.432 269 K N 2.496 123.020 120.400 0.208 0.000 2.264 269 K HA 0.562 4.882 4.320 -0.001 0.000 0.277 269 K C -1.452 175.194 176.600 0.076 0.000 1.067 269 K CA -0.662 55.707 56.287 0.137 0.000 0.900 269 K CB 1.015 33.669 32.500 0.258 0.000 1.124 269 K HN 0.643 nan 8.250 nan 0.000 0.469 270 L N 3.730 124.974 121.223 0.035 0.000 2.265 270 L HA 0.492 4.832 4.340 -0.001 0.000 0.288 270 L C 0.563 177.448 176.870 0.025 0.000 1.058 270 L CA 0.300 55.157 54.840 0.028 0.000 0.809 270 L CB 1.229 43.298 42.059 0.017 0.000 1.179 270 L HN 0.855 nan 8.230 nan 0.000 0.429 271 G N 2.843 111.660 108.800 0.028 0.000 3.022 271 G HA2 0.412 4.372 3.960 -0.001 0.000 0.284 271 G HA3 0.412 4.372 3.960 -0.001 0.000 0.284 271 G C 0.539 175.453 174.900 0.023 0.000 1.375 271 G CA -0.422 44.691 45.100 0.023 0.000 0.902 271 G HN 0.599 nan 8.290 nan 0.000 0.538 272 R N -0.744 119.769 120.500 0.021 0.000 2.193 272 R HA 0.016 4.356 4.340 -0.001 0.000 0.229 272 R C 0.535 176.850 176.300 0.025 0.000 1.110 272 R CA 1.314 57.427 56.100 0.021 0.000 0.988 272 R CB -0.086 30.225 30.300 0.018 0.000 0.871 272 R HN 0.293 nan 8.270 nan 0.000 0.458 273 N N 0.681 119.396 118.700 0.026 0.000 2.276 273 N HA 0.112 4.851 4.740 -0.001 0.000 0.212 273 N C 0.545 176.075 175.510 0.032 0.000 1.127 273 N CA 0.823 53.890 53.050 0.028 0.000 0.834 273 N CB 1.330 39.831 38.487 0.024 0.000 1.014 273 N HN 0.506 nan 8.380 nan 0.000 0.491 274 G N 0.503 109.323 108.800 0.033 0.000 2.520 274 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.248 274 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.248 274 G C -0.406 174.514 174.900 0.033 0.000 1.161 274 G CA -0.296 44.826 45.100 0.037 0.000 0.946 274 G HN 0.052 nan 8.290 nan 0.000 0.565 275 V N 2.154 122.085 119.914 0.028 0.000 2.403 275 V HA 0.281 4.401 4.120 -0.001 0.000 0.265 275 V C 1.228 177.333 176.094 0.020 0.000 1.034 275 V CA 1.457 63.771 62.300 0.022 0.000 1.036 275 V CB 0.740 32.560 31.823 -0.004 0.000 1.032 275 V HN 0.685 nan 8.190 nan 0.000 0.478 276 E N 3.324 123.545 120.200 0.035 0.000 2.472 276 E HA 0.156 4.506 4.350 -0.001 0.000 0.196 276 E C 0.503 177.114 176.600 0.018 0.000 1.033 276 E CA 0.051 56.467 56.400 0.026 0.000 0.886 276 E CB 0.831 30.551 29.700 0.034 0.000 0.944 276 E HN 0.755 nan 8.360 nan 0.000 0.492 277 Q N 0.665 120.490 119.800 0.042 0.000 2.468 277 Q HA 0.314 4.653 4.340 -0.001 0.000 0.263 277 Q C -1.890 174.136 176.000 0.044 0.000 0.979 277 Q CA -0.313 55.481 55.803 -0.015 0.000 0.932 277 Q CB 1.627 30.326 28.738 -0.064 0.000 1.462 277 Q HN 0.046 nan 8.270 nan 0.000 0.403 278 I N 3.684 124.218 120.570 -0.060 0.000 2.354 278 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 278 I C -1.100 174.989 176.117 -0.046 0.000 0.989 278 I CA -0.735 60.588 61.300 0.039 0.000 1.188 278 I CB 0.866 38.867 38.000 0.002 0.000 1.342 278 I HN 0.569 nan 8.210 nan 0.000 0.457 279 Y N 4.358 124.682 120.300 0.040 0.000 2.320 279 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 279 Y C 0.406 176.373 175.900 0.111 0.000 1.055 279 Y CA -0.742 57.381 58.100 0.039 0.000 1.143 279 Y CB 0.984 39.458 38.460 0.024 0.000 1.193 279 Y HN 0.465 nan 8.280 nan 0.000 0.477 280 E N 5.613 125.837 120.200 0.041 0.000 2.183 280 E HA 0.363 4.713 4.350 -0.001 0.000 0.250 280 E C -0.908 175.606 176.600 -0.144 0.000 0.901 280 E CA -0.473 55.762 56.400 -0.274 0.000 0.741 280 E CB 0.257 29.671 29.700 -0.477 0.000 1.182 280 E HN 0.705 nan 8.360 nan 0.000 0.425 281 I N 1.037 121.665 120.570 0.096 0.000 2.612 281 I HA 0.366 4.536 4.170 -0.001 0.000 0.295 281 I C -0.079 176.144 176.117 0.177 0.000 1.011 281 I CA -0.946 60.449 61.300 0.157 0.000 1.326 281 I CB 1.019 39.173 38.000 0.257 0.000 1.427 281 I HN 0.251 nan 8.210 nan 0.000 0.537 282 N N 6.319 125.148 118.700 0.214 0.000 2.466 282 N HA 0.290 5.030 4.740 -0.001 0.000 0.263 282 N C -0.517 175.111 175.510 0.195 0.000 1.178 282 N CA 0.064 53.216 53.050 0.171 0.000 0.983 282 N CB 0.365 38.938 38.487 0.144 0.000 1.331 282 N HN 0.513 nan 8.380 nan 0.000 0.500 283 L N 1.359 122.684 121.223 0.170 0.000 2.418 283 L HA 0.156 4.495 4.340 -0.001 0.000 0.265 283 L C 1.025 177.926 176.870 0.052 0.000 1.143 283 L CA -0.914 53.996 54.840 0.116 0.000 0.809 283 L CB 0.515 42.677 42.059 0.172 0.000 1.124 283 L HN 0.417 nan 8.230 nan 0.000 0.456 284 D N 0.851 121.256 120.400 0.008 0.000 2.377 284 D HA -0.005 4.634 4.640 -0.001 0.000 0.245 284 D C 0.650 176.960 176.300 0.018 0.000 1.196 284 D CA -0.468 53.532 54.000 0.001 0.000 0.962 284 D CB 0.648 41.434 40.800 -0.022 0.000 1.127 284 D HN 0.332 nan 8.370 nan 0.000 0.471 285 Q N 0.448 120.256 119.800 0.014 0.000 2.112 285 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 285 Q C 2.025 178.035 176.000 0.017 0.000 0.987 285 Q CA 2.296 58.110 55.803 0.017 0.000 0.858 285 Q CB -0.852 27.893 28.738 0.011 0.000 0.905 285 Q HN 0.732 nan 8.270 nan 0.000 0.420 286 A N 1.468 124.294 122.820 0.010 0.000 1.858 286 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 286 A C 1.798 179.390 177.584 0.013 0.000 1.190 286 A CA 1.815 53.857 52.037 0.009 0.000 0.617 286 A CB -0.462 18.540 19.000 0.003 0.000 0.827 286 A HN 0.260 nan 8.150 nan 0.000 0.443 287 D N -0.223 120.186 120.400 0.016 0.000 2.144 287 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 287 D C 1.912 178.235 176.300 0.038 0.000 0.978 287 D CA 0.766 54.780 54.000 0.023 0.000 0.833 287 D CB -0.354 40.462 40.800 0.025 0.000 0.961 287 D HN 0.410 nan 8.370 nan 0.000 0.470 288 L N 0.563 121.820 121.223 0.057 0.000 2.093 288 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 288 L C 1.943 178.846 176.870 0.055 0.000 1.085 288 L CA 1.412 56.303 54.840 0.084 0.000 0.755 288 L CB -0.019 42.095 42.059 0.093 0.000 0.904 288 L HN -0.092 nan 8.230 nan 0.000 0.435 289 D N -0.541 119.880 120.400 0.035 0.000 2.149 289 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 289 D C 2.302 178.611 176.300 0.015 0.000 0.972 289 D CA 0.889 54.904 54.000 0.024 0.000 0.835 289 D CB 0.085 40.895 40.800 0.018 0.000 0.966 289 D HN 0.250 nan 8.370 nan 0.000 0.476 290 L N -0.142 121.088 121.223 0.011 0.000 2.017 290 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 290 L C 2.418 179.286 176.870 -0.005 0.000 1.073 290 L CA 0.627 55.468 54.840 0.003 0.000 0.745 290 L CB -0.562 41.497 42.059 0.001 0.000 0.894 290 L HN 0.187 nan 8.230 nan 0.000 0.432 291 L N -0.249 120.968 121.223 -0.009 0.000 2.012 291 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 291 L C 2.623 179.479 176.870 -0.024 0.000 1.073 291 L CA 1.817 56.635 54.840 -0.037 0.000 0.748 291 L CB -0.481 41.535 42.059 -0.072 0.000 0.891 291 L HN 0.258 nan 8.230 nan 0.000 0.431 292 Q N -0.834 118.968 119.800 0.003 0.000 2.119 292 Q HA -0.220 4.119 4.340 -0.001 0.000 0.201 292 Q C 2.192 178.195 176.000 0.005 0.000 0.972 292 Q CA 1.605 57.415 55.803 0.011 0.000 0.847 292 Q CB -0.133 28.621 28.738 0.028 0.000 0.903 292 Q HN 0.522 nan 8.270 nan 0.000 0.433 293 K N 0.390 120.792 120.400 0.004 0.000 1.991 293 K HA -0.124 4.196 4.320 -0.001 0.000 0.212 293 K C 2.399 178.998 176.600 -0.001 0.000 1.049 293 K CA 1.627 57.916 56.287 0.003 0.000 0.932 293 K CB -0.128 32.374 32.500 0.003 0.000 0.717 293 K HN 0.007 nan 8.250 nan 0.000 0.441 294 S N 0.980 116.677 115.700 -0.005 0.000 2.359 294 S HA -0.258 4.212 4.470 -0.001 0.000 0.222 294 S C 2.183 176.779 174.600 -0.007 0.000 1.038 294 S CA 1.509 59.705 58.200 -0.007 0.000 1.051 294 S CB -0.567 62.625 63.200 -0.014 0.000 0.944 294 S HN 0.487 nan 8.310 nan 0.000 0.433 295 A N 1.591 124.404 122.820 -0.012 0.000 1.927 295 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 295 A C 2.051 179.632 177.584 -0.004 0.000 1.185 295 A CA 2.081 54.112 52.037 -0.010 0.000 0.639 295 A CB -0.615 18.377 19.000 -0.015 0.000 0.820 295 A HN 0.525 nan 8.150 nan 0.000 0.451 296 K N -0.736 119.663 120.400 -0.002 0.000 2.097 296 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 296 K C 1.770 178.369 176.600 -0.002 0.000 1.049 296 K CA 1.264 57.550 56.287 -0.001 0.000 0.933 296 K CB -0.233 32.269 32.500 0.003 0.000 0.717 296 K HN 0.452 nan 8.250 nan 0.000 0.442 297 I N 0.666 121.236 120.570 -0.001 0.000 2.202 297 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 297 I C 2.280 178.395 176.117 -0.003 0.000 1.091 297 I CA 1.186 62.486 61.300 0.000 0.000 1.368 297 I CB -1.061 36.941 38.000 0.003 0.000 1.058 297 I HN -0.086 nan 8.210 nan 0.000 0.410 298 V N 1.418 121.330 119.914 -0.003 0.000 2.392 298 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 298 V C 2.319 178.393 176.094 -0.032 0.000 1.059 298 V CA 2.306 64.603 62.300 -0.006 0.000 1.051 298 V CB -0.773 31.055 31.823 0.009 0.000 0.658 298 V HN 0.375 nan 8.190 nan 0.000 0.455 299 D N -0.329 120.052 120.400 -0.031 0.000 2.144 299 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 299 D C 2.174 178.452 176.300 -0.038 0.000 0.978 299 D CA 1.284 55.255 54.000 -0.048 0.000 0.833 299 D CB -0.006 40.781 40.800 -0.023 0.000 0.961 299 D HN 0.562 nan 8.370 nan 0.000 0.470 300 E N -0.318 119.871 120.200 -0.018 0.000 2.047 300 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 300 E C 1.925 178.521 176.600 -0.007 0.000 0.987 300 E CA 0.982 57.377 56.400 -0.008 0.000 0.799 300 E CB -0.175 29.524 29.700 -0.001 0.000 0.752 300 E HN 0.303 nan 8.360 nan 0.000 0.449 301 N N 0.713 119.409 118.700 -0.007 0.000 2.069 301 N HA -0.159 4.580 4.740 -0.001 0.000 0.191 301 N C 1.830 177.342 175.510 0.003 0.000 1.031 301 N CA 1.353 54.404 53.050 0.002 0.000 0.852 301 N CB -0.541 37.950 38.487 0.006 0.000 1.018 301 N HN 0.169 nan 8.380 nan 0.000 0.423 302 C N 0.977 120.259 119.300 -0.030 0.000 2.425 302 C HA -0.040 4.420 4.460 -0.001 0.000 0.277 302 C C 2.326 177.325 174.990 0.015 0.000 1.280 302 C CA 0.390 59.386 59.018 -0.037 0.000 1.744 302 C CB -0.739 26.805 27.740 -0.327 0.000 1.989 302 C HN 0.481 nan 8.230 nan 0.000 0.491 303 K N 0.468 120.867 120.400 -0.002 0.000 2.057 303 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 303 K C 1.936 178.553 176.600 0.027 0.000 1.049 303 K CA 1.357 57.657 56.287 0.021 0.000 0.931 303 K CB -0.257 32.251 32.500 0.012 0.000 0.714 303 K HN 0.542 nan 8.250 nan 0.000 0.440 304 M N 0.841 120.453 119.600 0.020 0.000 2.394 304 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 304 M C 0.973 177.288 176.300 0.025 0.000 1.073 304 M CA 0.868 56.180 55.300 0.020 0.000 1.111 304 M CB -0.102 32.507 32.600 0.015 0.000 1.401 304 M HN 0.047 nan 8.290 nan 0.000 0.448 305 L N 0.000 121.245 121.223 0.036 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 305 L CA 0.000 54.864 54.840 0.040 0.000 0.813 305 L CB 0.000 42.094 42.059 0.058 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502