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 1zpt_1_A DATA FIRST_RESID 5 DATA SEQUENCE HASQRDALNQ SLAEVQGQIN VSFEFFPPRT SEMEQTLWNS IDRLSSLKPK DATA SEQUENCE FVSVTYXXXX XXXXXTHSII KGIKDRTGLE AAPHLTCIDA TPDELRTIAR DATA SEQUENCE DYWNNGIRHI VALRGXXXXX XXXXXMYASD LVTLLKEVAD FDISVAAYPE DATA SEQUENCE VHPEAKSAQA DLLNLKRKVD AGANRAITQF FFDVESYLRF RDRCVSAGID DATA SEQUENCE VEIIPGILPV SNFKQAKKFA DMTNVRIPAW MAQMFDGLDD DAETRKLVGA DATA SEQUENCE NIAMDMVKIL SREGVKDFHF YTLNRAEMSY AICHTLGVRP 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.324 175.328 -0.007 0.000 0.993 5 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 5 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 6 A N 1.342 124.159 122.820 -0.006 0.000 1.873 6 A HA 0.278 4.589 4.320 -0.014 0.000 0.215 6 A C 2.908 180.490 177.584 -0.003 0.000 1.186 6 A CA 3.250 55.284 52.037 -0.005 0.000 0.616 6 A CB -1.357 17.641 19.000 -0.005 0.000 0.823 6 A HN 1.604 nan 8.150 nan 0.000 0.442 7 S N -1.099 114.600 115.700 -0.002 0.000 2.368 7 S HA -0.059 4.402 4.470 -0.014 0.000 0.225 7 S C 2.267 176.868 174.600 0.001 0.000 1.030 7 S CA 2.543 60.743 58.200 0.000 0.000 0.999 7 S CB -0.843 62.357 63.200 0.001 0.000 0.844 7 S HN 0.889 nan 8.310 nan 0.000 0.459 8 Q N 0.923 120.723 119.800 0.001 0.000 2.096 8 Q HA -0.108 4.223 4.340 -0.014 0.000 0.204 8 Q C 2.210 178.212 176.000 0.003 0.000 0.982 8 Q CA 1.839 57.644 55.803 0.003 0.000 0.850 8 Q CB -0.788 27.951 28.738 0.002 0.000 0.901 8 Q HN 0.761 nan 8.270 nan 0.000 0.422 9 R N 0.159 120.658 120.500 -0.001 0.000 2.092 9 R HA -0.142 4.189 4.340 -0.014 0.000 0.231 9 R C 1.296 177.596 176.300 0.001 0.000 1.119 9 R CA 1.792 57.892 56.100 -0.001 0.000 0.970 9 R CB -0.405 29.892 30.300 -0.005 0.000 0.864 9 R HN 0.556 nan 8.270 nan 0.000 0.440 10 D N 0.347 120.747 120.400 0.001 0.000 2.144 10 D HA -0.082 4.549 4.640 -0.014 0.000 0.200 10 D C 1.698 178.000 176.300 0.004 0.000 0.978 10 D CA 1.421 55.423 54.000 0.002 0.000 0.833 10 D CB -0.145 40.656 40.800 0.001 0.000 0.961 10 D HN 0.344 nan 8.370 nan 0.000 0.470 11 A N 0.961 123.784 122.820 0.005 0.000 1.898 11 A HA -0.018 4.293 4.320 -0.014 0.000 0.216 11 A C 2.635 180.225 177.584 0.010 0.000 1.181 11 A CA 2.041 54.083 52.037 0.007 0.000 0.620 11 A CB -1.077 17.928 19.000 0.008 0.000 0.819 11 A HN 0.267 nan 8.150 nan 0.000 0.442 12 L N -0.381 120.848 121.223 0.011 0.000 2.017 12 L HA -0.172 4.159 4.340 -0.014 0.000 0.208 12 L C 2.207 179.084 176.870 0.011 0.000 1.073 12 L CA 2.791 57.640 54.840 0.015 0.000 0.745 12 L CB -1.974 40.094 42.059 0.015 0.000 0.894 12 L HN 0.541 nan 8.230 nan 0.000 0.432 13 N N -0.792 117.912 118.700 0.007 0.000 2.188 13 N HA -0.191 4.540 4.740 -0.014 0.000 0.184 13 N C 1.999 177.509 175.510 0.001 0.000 1.018 13 N CA 1.530 54.582 53.050 0.003 0.000 0.858 13 N CB -0.229 38.259 38.487 0.002 0.000 0.989 13 N HN 0.789 nan 8.380 nan 0.000 0.426 14 Q N 1.099 120.900 119.800 0.003 0.000 2.046 14 Q HA -0.047 4.285 4.340 -0.014 0.000 0.200 14 Q C 1.984 177.985 176.000 0.003 0.000 0.975 14 Q CA 1.883 57.687 55.803 0.002 0.000 0.836 14 Q CB -0.468 28.272 28.738 0.003 0.000 0.896 14 Q HN 0.415 nan 8.270 nan 0.000 0.428 15 S N -0.178 115.527 115.700 0.008 0.000 2.383 15 S HA -0.173 4.289 4.470 -0.014 0.000 0.229 15 S C 1.857 176.464 174.600 0.012 0.000 1.030 15 S CA 1.232 59.440 58.200 0.013 0.000 1.002 15 S CB -0.656 62.555 63.200 0.020 0.000 0.829 15 S HN 0.427 nan 8.310 nan 0.000 0.467 16 L N 2.153 123.381 121.223 0.008 0.000 2.056 16 L HA 0.236 4.567 4.340 -0.014 0.000 0.207 16 L C 2.667 179.527 176.870 -0.016 0.000 1.078 16 L CA 1.688 56.529 54.840 0.001 0.000 0.749 16 L CB -1.297 40.759 42.059 -0.005 0.000 0.901 16 L HN 0.356 nan 8.230 nan 0.000 0.433 17 A N -0.968 121.841 122.820 -0.018 0.000 2.019 17 A HA -0.193 4.118 4.320 -0.014 0.000 0.219 17 A C 2.147 179.718 177.584 -0.023 0.000 1.164 17 A CA 1.761 53.781 52.037 -0.029 0.000 0.644 17 A CB -0.534 18.453 19.000 -0.021 0.000 0.805 17 A HN 0.636 nan 8.150 nan 0.000 0.449 18 E N -0.818 119.376 120.200 -0.009 0.000 2.371 18 E HA 0.081 4.422 4.350 -0.014 0.000 0.194 18 E C 1.836 178.437 176.600 0.001 0.000 1.012 18 E CA 0.616 57.014 56.400 -0.004 0.000 0.860 18 E CB -0.137 29.565 29.700 0.003 0.000 0.811 18 E HN 0.531 nan 8.360 nan 0.000 0.502 19 V N 1.217 121.133 119.914 0.004 0.000 3.305 19 V HA -0.051 4.061 4.120 -0.014 0.000 0.269 19 V C 1.494 177.591 176.094 0.005 0.000 1.157 19 V CA 1.401 63.710 62.300 0.015 0.000 1.157 19 V CB -1.659 30.183 31.823 0.032 0.000 0.772 19 V HN 0.172 nan 8.190 nan 0.000 0.498 20 Q N 0.947 120.738 119.800 -0.016 0.000 2.339 20 Q HA 0.397 4.729 4.340 -0.014 0.000 0.308 20 Q C 1.373 177.365 176.000 -0.014 0.000 1.097 20 Q CA 0.864 56.648 55.803 -0.031 0.000 1.007 20 Q CB -1.052 27.657 28.738 -0.048 0.000 1.051 20 Q HN 2.292 nan 8.270 nan 0.000 0.381 21 G N -0.087 108.707 108.800 -0.010 0.000 2.141 21 G HA2 0.115 4.066 3.960 -0.014 0.000 0.231 21 G HA3 0.115 4.066 3.960 -0.014 0.000 0.231 21 G C 0.561 175.471 174.900 0.017 0.000 0.984 21 G CA 0.994 46.096 45.100 0.003 0.000 0.660 21 G HN 1.976 nan 8.290 nan 0.000 0.525 22 Q N -0.888 118.928 119.800 0.025 0.000 2.113 22 Q HA 0.741 5.072 4.340 -0.014 0.000 0.225 22 Q C 0.704 176.737 176.000 0.055 0.000 0.786 22 Q CA 0.631 56.456 55.803 0.036 0.000 0.989 22 Q CB 0.428 29.186 28.738 0.033 0.000 1.174 22 Q HN 0.849 nan 8.270 nan 0.000 0.470 23 I N 2.235 122.846 120.570 0.069 0.000 2.385 23 I HA 0.367 4.529 4.170 -0.014 0.000 0.294 23 I C -0.690 175.488 176.117 0.102 0.000 0.988 23 I CA -1.126 60.244 61.300 0.117 0.000 1.265 23 I CB 1.756 39.861 38.000 0.174 0.000 1.388 23 I HN 0.226 nan 8.210 nan 0.000 0.480 24 N N 5.739 124.502 118.700 0.105 0.000 2.443 24 N HA 0.535 5.266 4.740 -0.014 0.000 0.295 24 N C -0.741 174.808 175.510 0.065 0.000 1.076 24 N CA -0.355 52.737 53.050 0.069 0.000 0.919 24 N CB 2.584 41.107 38.487 0.061 0.000 1.176 24 N HN 0.391 nan 8.380 nan 0.000 0.487 25 V N -1.475 118.420 119.914 -0.033 0.000 2.962 25 V HA 0.890 5.001 4.120 -0.014 0.000 0.313 25 V C -0.189 175.618 176.094 -0.478 0.000 1.099 25 V CA -0.888 61.318 62.300 -0.157 0.000 0.971 25 V CB 1.690 33.429 31.823 -0.141 0.000 1.028 25 V HN 0.751 nan 8.190 nan 0.000 0.430 26 S N 1.649 116.943 115.700 -0.677 0.000 2.569 26 S HA 0.880 5.341 4.470 -0.014 0.000 0.280 26 S C -1.254 172.790 174.600 -0.926 0.000 1.111 26 S CA -0.629 57.026 58.200 -0.907 0.000 0.887 26 S CB 1.692 64.145 63.200 -1.245 0.000 1.095 26 S HN 0.756 nan 8.310 nan 0.000 0.476 27 F N 0.618 120.395 119.950 -0.288 0.000 2.529 27 F HA 0.564 5.086 4.527 -0.009 0.000 0.320 27 F C 0.264 175.711 175.800 -0.589 0.000 1.118 27 F CA -0.660 57.064 58.000 -0.461 0.000 0.915 27 F CB 1.911 40.632 39.000 -0.465 0.000 1.161 27 F HN 0.779 nan 8.300 nan 0.000 0.445 28 E N 3.445 123.346 120.200 -0.499 0.000 2.175 28 E HA 0.583 4.925 4.350 -0.014 0.000 0.278 28 E C -1.656 174.677 176.600 -0.445 0.000 0.969 28 E CA -0.347 55.911 56.400 -0.237 0.000 0.796 28 E CB 1.051 30.794 29.700 0.071 0.000 1.104 28 E HN 0.478 nan 8.360 nan 0.000 0.395 29 F N 2.935 122.923 119.950 0.064 0.000 2.654 29 F HA 0.570 5.092 4.527 -0.008 0.000 0.334 29 F C -0.487 175.312 175.800 -0.003 0.000 1.078 29 F CA -1.078 56.887 58.000 -0.058 0.000 0.986 29 F CB 1.162 40.039 39.000 -0.206 0.000 1.362 29 F HN 0.412 nan 8.300 nan 0.000 0.498 30 F N -1.051 118.984 119.950 0.142 0.000 2.576 30 F HA 0.797 5.320 4.527 -0.008 0.000 0.313 30 F C -3.306 172.493 175.800 -0.002 0.000 1.078 30 F CA -3.665 54.356 58.000 0.036 0.000 0.921 30 F CB 0.743 39.756 39.000 0.022 0.000 1.232 30 F HN 0.039 nan 8.300 nan 0.000 0.459 31 P HA 0.136 nan 4.420 nan 0.000 0.263 31 P C -2.405 175.003 177.300 0.180 0.000 1.195 31 P CA -0.457 62.701 63.100 0.097 0.000 0.762 31 P CB 0.103 31.858 31.700 0.092 0.000 0.799 32 P HA 0.077 nan 4.420 nan 0.000 0.269 32 P C 0.477 177.853 177.300 0.127 0.000 1.209 32 P CA 0.146 63.294 63.100 0.080 0.000 0.776 32 P CB 0.751 32.437 31.700 -0.023 0.000 0.876 33 R N 0.468 121.057 120.500 0.148 0.000 2.365 33 R HA 0.255 4.586 4.340 -0.014 0.000 0.223 33 R C 1.231 177.576 176.300 0.074 0.000 0.899 33 R CA 1.118 57.278 56.100 0.100 0.000 1.059 33 R CB -0.722 29.634 30.300 0.094 0.000 1.086 33 R HN 0.785 nan 8.270 nan 0.000 0.522 34 T N -6.332 108.267 114.554 0.076 0.000 2.841 34 T HA 0.592 4.934 4.350 -0.014 0.000 0.296 34 T C 1.415 176.148 174.700 0.055 0.000 1.166 34 T CA 0.250 62.385 62.100 0.057 0.000 1.007 34 T CB 1.425 70.324 68.868 0.053 0.000 1.253 34 T HN 0.238 nan 8.240 nan 0.000 0.511 35 S N 0.063 115.791 115.700 0.046 0.000 2.382 35 S HA 0.086 4.547 4.470 -0.014 0.000 0.228 35 S C 2.159 176.786 174.600 0.045 0.000 1.027 35 S CA 2.150 60.378 58.200 0.046 0.000 0.991 35 S CB -1.405 61.816 63.200 0.034 0.000 0.823 35 S HN 1.164 nan 8.310 nan 0.000 0.469 36 E N 0.514 120.736 120.200 0.038 0.000 2.031 36 E HA -0.098 4.243 4.350 -0.014 0.000 0.193 36 E C 1.963 178.581 176.600 0.029 0.000 0.994 36 E CA 2.004 58.422 56.400 0.031 0.000 0.800 36 E CB -0.806 28.912 29.700 0.029 0.000 0.752 36 E HN 0.666 nan 8.360 nan 0.000 0.447 37 M N 0.745 120.366 119.600 0.035 0.000 2.279 37 M HA -0.010 4.461 4.480 -0.014 0.000 0.264 37 M C 1.968 178.249 176.300 -0.031 0.000 1.062 37 M CA 2.052 57.358 55.300 0.011 0.000 1.099 37 M CB -0.042 32.593 32.600 0.059 0.000 1.394 37 M HN 0.404 nan 8.290 nan 0.000 0.426 38 E N -0.319 119.897 120.200 0.026 0.000 2.051 38 E HA -0.256 4.086 4.350 -0.014 0.000 0.192 38 E C 2.019 178.707 176.600 0.147 0.000 0.991 38 E CA 1.765 58.218 56.400 0.088 0.000 0.799 38 E CB -0.335 29.459 29.700 0.156 0.000 0.748 38 E HN 0.611 nan 8.360 nan 0.000 0.449 39 Q N -0.090 119.772 119.800 0.105 0.000 2.061 39 Q HA -0.133 4.199 4.340 -0.014 0.000 0.204 39 Q C 2.103 178.130 176.000 0.046 0.000 0.984 39 Q CA 2.730 58.589 55.803 0.095 0.000 0.846 39 Q CB -0.870 27.897 28.738 0.048 0.000 0.902 39 Q HN 0.349 nan 8.270 nan 0.000 0.421 40 T N 1.242 115.790 114.554 -0.009 0.000 2.684 40 T HA -0.164 4.177 4.350 -0.014 0.000 0.267 40 T C 1.647 176.272 174.700 -0.125 0.000 1.036 40 T CA 1.307 63.375 62.100 -0.052 0.000 1.148 40 T CB -0.536 68.302 68.868 -0.050 0.000 0.863 40 T HN 0.293 nan 8.240 nan 0.000 0.436 41 L N 0.067 121.150 121.223 -0.233 0.000 1.971 41 L HA -0.067 4.264 4.340 -0.014 0.000 0.215 41 L C 2.087 178.644 176.870 -0.521 0.000 1.072 41 L CA 1.787 56.345 54.840 -0.470 0.000 0.758 41 L CB -0.971 40.661 42.059 -0.710 0.000 0.889 41 L HN 0.417 nan 8.230 nan 0.000 0.433 42 W N -0.090 121.093 121.300 -0.194 0.000 2.392 42 W HA -0.146 4.501 4.660 -0.021 0.000 0.279 42 W C 2.406 178.835 176.519 -0.150 0.000 1.225 42 W CA 0.789 58.025 57.345 -0.181 0.000 1.233 42 W CB -0.563 28.820 29.460 -0.128 0.000 1.122 42 W HN 0.261 nan 8.180 nan 0.000 0.561 43 N N -0.188 118.538 118.700 0.043 0.000 2.188 43 N HA -0.115 4.616 4.740 -0.014 0.000 0.184 43 N C 1.676 177.151 175.510 -0.059 0.000 1.018 43 N CA 1.588 54.637 53.050 -0.003 0.000 0.858 43 N CB -0.737 37.737 38.487 -0.020 0.000 0.989 43 N HN 0.033 nan 8.380 nan 0.000 0.426 44 S N 1.109 116.745 115.700 -0.108 0.000 2.368 44 S HA -0.011 4.450 4.470 -0.014 0.000 0.224 44 S C 1.983 176.507 174.600 -0.126 0.000 1.029 44 S CA 0.422 58.555 58.200 -0.110 0.000 0.988 44 S CB -0.082 63.074 63.200 -0.073 0.000 0.838 44 S HN 0.117 nan 8.310 nan 0.000 0.462 45 I N 2.581 123.007 120.570 -0.239 0.000 2.163 45 I HA -0.203 3.958 4.170 -0.014 0.000 0.243 45 I C 1.883 177.977 176.117 -0.038 0.000 1.085 45 I CA 1.460 62.626 61.300 -0.224 0.000 1.347 45 I CB -0.627 37.212 38.000 -0.269 0.000 1.044 45 I HN 0.146 nan 8.210 nan 0.000 0.408 46 D N -0.405 119.996 120.400 0.001 0.000 2.144 46 D HA -0.204 4.427 4.640 -0.014 0.000 0.199 46 D C 2.314 178.617 176.300 0.006 0.000 0.984 46 D CA 0.998 55.012 54.000 0.023 0.000 0.834 46 D CB -0.224 40.590 40.800 0.022 0.000 0.955 46 D HN 0.138 nan 8.370 nan 0.000 0.465 47 R N 0.698 121.178 120.500 -0.034 0.000 2.061 47 R HA 0.039 4.371 4.340 -0.014 0.000 0.230 47 R C 2.263 178.585 176.300 0.035 0.000 1.140 47 R CA 1.022 57.089 56.100 -0.055 0.000 0.940 47 R CB -0.801 29.408 30.300 -0.152 0.000 0.839 47 R HN 0.156 nan 8.270 nan 0.000 0.429 48 L N 0.939 122.137 121.223 -0.040 0.000 2.275 48 L HA -0.087 4.245 4.340 -0.014 0.000 0.215 48 L C 2.347 179.238 176.870 0.034 0.000 1.119 48 L CA 1.323 56.075 54.840 -0.146 0.000 0.790 48 L CB -0.550 41.161 42.059 -0.581 0.000 0.919 48 L HN 0.384 nan 8.230 nan 0.000 0.443 49 S N -0.518 115.231 115.700 0.081 0.000 2.382 49 S HA -0.183 4.278 4.470 -0.014 0.000 0.228 49 S C 2.123 176.804 174.600 0.135 0.000 1.027 49 S CA 1.102 59.384 58.200 0.136 0.000 0.991 49 S CB -0.653 62.611 63.200 0.108 0.000 0.823 49 S HN 0.537 nan 8.310 nan 0.000 0.469 50 S N 1.764 117.536 115.700 0.121 0.000 2.500 50 S HA 0.111 4.572 4.470 -0.014 0.000 0.239 50 S C 1.514 176.187 174.600 0.121 0.000 0.989 50 S CA 0.680 58.951 58.200 0.119 0.000 0.951 50 S CB -0.828 62.450 63.200 0.130 0.000 0.759 50 S HN 0.587 nan 8.310 nan 0.000 0.523 51 L N 0.138 121.444 121.223 0.139 0.000 2.592 51 L HA 0.269 4.600 4.340 -0.014 0.000 0.227 51 L C 1.412 178.363 176.870 0.135 0.000 1.127 51 L CA 0.290 55.199 54.840 0.115 0.000 0.884 51 L CB -1.103 41.035 42.059 0.132 0.000 1.065 51 L HN 0.490 nan 8.230 nan 0.000 0.457 52 K N 0.701 121.190 120.400 0.148 0.000 3.689 52 K HA -0.170 4.141 4.320 -0.014 0.000 0.276 52 K C -2.257 174.421 176.600 0.131 0.000 0.932 52 K CA 0.799 57.165 56.287 0.132 0.000 0.758 52 K CB -2.970 29.586 32.500 0.093 0.000 1.500 52 K HN 0.373 nan 8.250 nan 0.000 0.448 53 P HA 0.148 nan 4.420 nan 0.000 0.272 53 P C 0.655 177.996 177.300 0.068 0.000 1.230 53 P CA -0.271 62.864 63.100 0.060 0.000 0.788 53 P CB 1.243 32.966 31.700 0.037 0.000 0.949 54 K N 1.200 121.617 120.400 0.028 0.000 2.103 54 K HA -0.125 4.186 4.320 -0.014 0.000 0.207 54 K C 0.330 177.141 176.600 0.352 0.000 1.048 54 K CA 1.344 57.736 56.287 0.175 0.000 0.930 54 K CB -0.184 32.452 32.500 0.226 0.000 0.716 54 K HN 0.628 nan 8.250 nan 0.000 0.444 55 F N -2.989 117.029 119.950 0.113 0.000 2.829 55 F HA 0.359 4.878 4.527 -0.014 0.000 0.319 55 F C -1.526 174.383 175.800 0.182 0.000 1.153 55 F CA -1.578 56.521 58.000 0.165 0.000 0.912 55 F CB 0.871 40.003 39.000 0.221 0.000 1.292 55 F HN -0.240 nan 8.300 nan 0.000 0.447 56 V N -0.067 120.052 119.914 0.341 0.000 2.914 56 V HA 0.976 5.087 4.120 -0.014 0.000 0.314 56 V C -0.639 175.713 176.094 0.429 0.000 1.084 56 V CA -0.301 62.190 62.300 0.319 0.000 0.963 56 V CB 1.087 33.215 31.823 0.508 0.000 1.025 56 V HN 1.576 nan 8.190 nan 0.000 0.432 57 S N 1.448 117.387 115.700 0.398 0.000 2.599 57 S HA 0.911 5.372 4.470 -0.014 0.000 0.287 57 S C -0.983 173.775 174.600 0.264 0.000 1.105 57 S CA -0.772 57.657 58.200 0.381 0.000 0.899 57 S CB 1.858 65.400 63.200 0.570 0.000 1.100 57 S HN 1.282 nan 8.310 nan 0.000 0.482 58 V N 2.444 122.415 119.914 0.095 0.000 2.483 58 V HA 0.535 4.646 4.120 -0.014 0.000 0.297 58 V C 0.706 176.605 176.094 -0.324 0.000 1.027 58 V CA -0.555 61.739 62.300 -0.011 0.000 0.855 58 V CB 1.442 33.311 31.823 0.075 0.000 0.995 58 V HN 1.180 nan 8.190 nan 0.000 0.424 59 T N 2.210 116.554 114.554 -0.351 0.000 2.795 59 T HA 0.319 4.660 4.350 -0.014 0.000 0.314 59 T C -0.519 174.201 174.700 0.032 0.000 1.069 59 T CA 0.282 62.189 62.100 -0.321 0.000 1.071 59 T CB 0.973 69.823 68.868 -0.029 0.000 0.988 59 T HN 0.605 nan 8.240 nan 0.000 0.543 71 H N 2.633 121.844 119.070 0.235 0.000 2.387 71 H HA -0.028 4.519 4.556 -0.015 0.000 0.299 71 H C 2.298 177.755 175.328 0.215 0.000 1.099 71 H CA 2.468 58.697 56.048 0.303 0.000 1.315 71 H CB -0.314 29.620 29.762 0.287 0.000 1.380 71 H HN 0.470 nan 8.280 nan 0.000 0.513 72 S N -0.364 115.482 115.700 0.244 0.000 2.368 72 S HA -0.113 4.348 4.470 -0.014 0.000 0.224 72 S C 2.298 177.027 174.600 0.215 0.000 1.029 72 S CA 1.237 59.523 58.200 0.143 0.000 0.988 72 S CB -0.586 62.678 63.200 0.106 0.000 0.838 72 S HN 0.236 nan 8.310 nan 0.000 0.462 73 I N 2.280 122.993 120.570 0.238 0.000 2.208 73 I HA -0.120 4.041 4.170 -0.014 0.000 0.245 73 I C 2.355 178.631 176.117 0.265 0.000 1.097 73 I CA 0.774 62.233 61.300 0.265 0.000 1.363 73 I CB -0.657 37.401 38.000 0.095 0.000 1.051 73 I HN 0.258 nan 8.210 nan 0.000 0.413 74 I N 0.954 121.674 120.570 0.250 0.000 2.127 74 I HA -0.350 3.812 4.170 -0.014 0.000 0.241 74 I C 2.859 179.127 176.117 0.251 0.000 1.075 74 I CA 2.144 63.592 61.300 0.247 0.000 1.334 74 I CB -1.706 36.465 38.000 0.284 0.000 1.040 74 I HN 0.297 nan 8.210 nan 0.000 0.405 75 K N 1.093 121.648 120.400 0.259 0.000 2.032 75 K HA -0.124 4.187 4.320 -0.014 0.000 0.209 75 K C 2.345 179.035 176.600 0.149 0.000 1.048 75 K CA 1.634 58.028 56.287 0.179 0.000 0.927 75 K CB -1.870 30.691 32.500 0.101 0.000 0.712 75 K HN 0.508 nan 8.250 nan 0.000 0.441 76 G N 0.919 109.825 108.800 0.176 0.000 2.442 76 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.219 76 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.219 76 G C 1.816 176.835 174.900 0.199 0.000 1.141 76 G CA 1.161 46.333 45.100 0.120 0.000 0.763 76 G HN 0.540 nan 8.290 nan 0.000 0.554 77 I N 1.231 122.002 120.570 0.336 0.000 2.252 77 I HA -0.076 4.085 4.170 -0.014 0.000 0.245 77 I C 3.398 179.623 176.117 0.180 0.000 1.102 77 I CA 1.630 63.101 61.300 0.285 0.000 1.385 77 I CB -0.290 37.833 38.000 0.205 0.000 1.064 77 I HN 0.311 nan 8.210 nan 0.000 0.414 78 K N 0.235 120.731 120.400 0.159 0.000 2.097 78 K HA -0.188 4.124 4.320 -0.014 0.000 0.205 78 K C 1.604 178.257 176.600 0.089 0.000 1.050 78 K CA 1.983 58.345 56.287 0.124 0.000 0.938 78 K CB -0.875 31.701 32.500 0.125 0.000 0.718 78 K HN 0.320 nan 8.250 nan 0.000 0.442 79 D N -0.824 119.621 120.400 0.075 0.000 2.277 79 D HA -0.013 4.618 4.640 -0.014 0.000 0.208 79 D C 1.939 178.250 176.300 0.018 0.000 0.962 79 D CA 0.782 54.803 54.000 0.035 0.000 0.865 79 D CB 0.161 40.968 40.800 0.011 0.000 0.939 79 D HN 0.525 nan 8.370 nan 0.000 0.510 80 R N -0.093 120.426 120.500 0.031 0.000 2.146 80 R HA -0.007 4.324 4.340 -0.014 0.000 0.206 80 R C 1.800 178.130 176.300 0.049 0.000 1.049 80 R CA 1.385 57.494 56.100 0.015 0.000 1.029 80 R CB 0.249 30.543 30.300 -0.010 0.000 0.949 80 R HN 0.233 nan 8.270 nan 0.000 0.471 81 T N -4.813 109.791 114.554 0.084 0.000 2.999 81 T HA 0.255 4.596 4.350 -0.014 0.000 0.247 81 T C 1.317 176.070 174.700 0.087 0.000 1.012 81 T CA 0.577 62.731 62.100 0.090 0.000 1.048 81 T CB 0.895 69.833 68.868 0.116 0.000 1.020 81 T HN 0.325 nan 8.240 nan 0.000 0.478 82 G N 1.674 110.529 108.800 0.093 0.000 2.157 82 G HA2 -0.189 3.762 3.960 -0.014 0.000 0.248 82 G HA3 -0.189 3.762 3.960 -0.014 0.000 0.248 82 G C -0.018 174.944 174.900 0.105 0.000 0.979 82 G CA 0.186 45.338 45.100 0.085 0.000 0.650 82 G HN 0.662 nan 8.290 nan 0.000 0.529 83 L N 0.538 121.840 121.223 0.132 0.000 2.464 83 L HA 0.333 4.664 4.340 -0.014 0.000 0.264 83 L C 1.193 178.170 176.870 0.177 0.000 1.199 83 L CA -0.314 54.624 54.840 0.163 0.000 0.818 83 L CB 0.603 42.781 42.059 0.198 0.000 1.102 83 L HN 0.330 nan 8.230 nan 0.000 0.473 84 E N 1.949 122.274 120.200 0.209 0.000 1.985 84 E HA 0.204 4.545 4.350 -0.014 0.000 0.268 84 E C -0.583 176.178 176.600 0.269 0.000 1.219 84 E CA -0.581 55.950 56.400 0.218 0.000 0.942 84 E CB 0.572 30.418 29.700 0.244 0.000 1.045 84 E HN 0.588 nan 8.360 nan 0.000 0.413 85 A N 4.091 127.035 122.820 0.206 0.000 2.310 85 A HA 0.499 4.811 4.320 -0.014 0.000 0.300 85 A C -0.019 177.642 177.584 0.128 0.000 1.269 85 A CA -0.127 52.032 52.037 0.204 0.000 0.909 85 A CB 0.692 19.802 19.000 0.184 0.000 1.144 85 A HN 0.645 nan 8.150 nan 0.000 0.540 86 A N 6.116 128.998 122.820 0.103 0.000 2.341 86 A HA 0.679 4.990 4.320 -0.014 0.000 0.326 86 A C -2.492 175.082 177.584 -0.017 0.000 1.402 86 A CA -1.670 50.300 52.037 -0.111 0.000 0.957 86 A CB 0.196 18.802 19.000 -0.658 0.000 1.151 86 A HN 0.623 nan 8.150 nan 0.000 0.533 87 P HA 0.145 nan 4.420 nan 0.000 0.275 87 P C -0.548 176.808 177.300 0.094 0.000 1.228 87 P CA 0.075 63.174 63.100 -0.001 0.000 0.786 87 P CB 0.599 32.194 31.700 -0.175 0.000 0.927 88 H N 0.858 119.943 119.070 0.025 0.000 2.551 88 H HA 0.425 4.973 4.556 -0.014 0.000 0.358 88 H C -0.321 174.995 175.328 -0.019 0.000 1.151 88 H CA -0.666 55.395 56.048 0.022 0.000 1.374 88 H CB 1.080 30.908 29.762 0.111 0.000 1.473 88 H HN 0.278 nan 8.280 nan 0.000 0.574 89 L N 2.075 123.292 121.223 -0.011 0.000 2.476 89 L HA 0.232 4.563 4.340 -0.014 0.000 0.269 89 L C -0.182 176.546 176.870 -0.237 0.000 0.965 89 L CA -0.327 54.384 54.840 -0.215 0.000 0.845 89 L CB 1.878 43.855 42.059 -0.138 0.000 1.259 89 L HN 0.783 nan 8.230 nan 0.000 0.403 90 T N -0.141 114.164 114.554 -0.416 0.000 2.937 90 T HA 0.363 4.705 4.350 -0.014 0.000 0.283 90 T C 0.756 175.343 174.700 -0.188 0.000 1.012 90 T CA -0.484 61.482 62.100 -0.222 0.000 0.997 90 T CB 1.324 70.110 68.868 -0.137 0.000 1.136 90 T HN 0.659 nan 8.240 nan 0.000 0.551 91 C N 0.222 119.457 119.300 -0.108 0.000 2.780 91 C HA 0.383 4.835 4.460 -0.014 0.000 0.267 91 C C 0.839 175.788 174.990 -0.069 0.000 1.266 91 C CA -0.571 58.393 59.018 -0.091 0.000 1.709 91 C CB -1.073 26.612 27.740 -0.092 0.000 1.975 91 C HN 0.655 nan 8.230 nan 0.000 0.582 92 I N 2.261 122.804 120.570 -0.046 0.000 2.588 92 I HA 0.245 4.406 4.170 -0.014 0.000 0.283 92 I C 1.090 177.223 176.117 0.026 0.000 1.119 92 I CA 1.361 62.656 61.300 -0.008 0.000 1.419 92 I CB -1.150 36.863 38.000 0.021 0.000 1.394 92 I HN 0.592 nan 8.210 nan 0.000 0.562 93 D N 3.053 123.466 120.400 0.023 0.000 2.870 93 D HA 0.068 4.699 4.640 -0.014 0.000 0.228 93 D C 0.207 176.531 176.300 0.039 0.000 1.147 93 D CA 0.986 55.010 54.000 0.040 0.000 0.757 93 D CB -1.510 39.335 40.800 0.075 0.000 1.091 93 D HN 1.175 nan 8.370 nan 0.000 0.429 94 A N -0.696 122.131 122.820 0.011 0.000 2.549 94 A HA 0.950 5.262 4.320 -0.014 0.000 0.297 94 A C 0.239 177.816 177.584 -0.011 0.000 1.061 94 A CA 0.414 52.454 52.037 0.004 0.000 0.690 94 A CB 1.662 20.657 19.000 -0.009 0.000 1.287 94 A HN 1.572 nan 8.150 nan 0.000 0.402 95 T N -0.190 114.360 114.554 -0.007 0.000 2.902 95 T HA 0.598 4.940 4.350 -0.014 0.000 0.283 95 T C -2.128 172.563 174.700 -0.014 0.000 1.009 95 T CA -1.876 60.218 62.100 -0.011 0.000 1.051 95 T CB 1.427 70.293 68.868 -0.005 0.000 0.999 95 T HN 0.190 nan 8.240 nan 0.000 0.474 96 P HA -0.113 nan 4.420 nan 0.000 0.218 96 P C 1.485 178.778 177.300 -0.012 0.000 1.150 96 P CA 2.029 65.119 63.100 -0.017 0.000 0.841 96 P CB -0.291 31.401 31.700 -0.014 0.000 0.784 97 D N -0.201 120.194 120.400 -0.007 0.000 2.084 97 D HA -0.190 4.441 4.640 -0.014 0.000 0.196 97 D C 1.815 178.114 176.300 -0.002 0.000 0.985 97 D CA 1.322 55.320 54.000 -0.003 0.000 0.826 97 D CB -1.076 39.724 40.800 -0.001 0.000 0.978 97 D HN 0.334 nan 8.370 nan 0.000 0.456 98 E N -0.101 120.098 120.200 -0.002 0.000 2.106 98 E HA -0.021 4.320 4.350 -0.014 0.000 0.192 98 E C 2.463 179.058 176.600 -0.007 0.000 0.984 98 E CA 0.434 56.834 56.400 0.000 0.000 0.806 98 E CB -0.112 29.593 29.700 0.007 0.000 0.750 98 E HN 0.506 nan 8.360 nan 0.000 0.458 99 L N 0.752 121.966 121.223 -0.015 0.000 1.989 99 L HA -0.232 4.099 4.340 -0.014 0.000 0.211 99 L C 2.610 179.468 176.870 -0.020 0.000 1.071 99 L CA 1.489 56.313 54.840 -0.027 0.000 0.749 99 L CB -0.499 41.537 42.059 -0.038 0.000 0.890 99 L HN 0.084 nan 8.230 nan 0.000 0.431 100 R N -0.749 119.744 120.500 -0.011 0.000 2.127 100 R HA -0.126 4.205 4.340 -0.014 0.000 0.238 100 R C 2.244 178.556 176.300 0.019 0.000 1.134 100 R CA 1.767 57.869 56.100 0.003 0.000 0.975 100 R CB -0.706 29.596 30.300 0.003 0.000 0.865 100 R HN 0.410 nan 8.270 nan 0.000 0.447 101 T N 1.595 116.155 114.554 0.009 0.000 2.701 101 T HA -0.067 4.275 4.350 -0.014 0.000 0.263 101 T C 1.902 176.600 174.700 -0.003 0.000 1.040 101 T CA 1.038 63.145 62.100 0.011 0.000 1.147 101 T CB -0.054 68.818 68.868 0.006 0.000 0.865 101 T HN 0.044 nan 8.240 nan 0.000 0.426 102 I N 1.948 122.494 120.570 -0.040 0.000 2.226 102 I HA -0.097 4.065 4.170 -0.014 0.000 0.245 102 I C 2.966 179.013 176.117 -0.116 0.000 1.100 102 I CA 1.073 62.283 61.300 -0.149 0.000 1.374 102 I CB -1.822 36.095 38.000 -0.138 0.000 1.057 102 I HN 0.177 nan 8.210 nan 0.000 0.413 103 A N 0.998 123.836 122.820 0.030 0.000 1.873 103 A HA -0.266 4.045 4.320 -0.014 0.000 0.218 103 A C 2.572 180.367 177.584 0.352 0.000 1.193 103 A CA 2.187 54.302 52.037 0.131 0.000 0.629 103 A CB -0.776 18.214 19.000 -0.017 0.000 0.826 103 A HN 0.380 nan 8.150 nan 0.000 0.447 104 R N -0.613 120.032 120.500 0.242 0.000 2.148 104 R HA -0.073 4.258 4.340 -0.014 0.000 0.223 104 R C 1.997 178.457 176.300 0.268 0.000 1.088 104 R CA 1.695 57.958 56.100 0.271 0.000 0.985 104 R CB -0.703 29.676 30.300 0.132 0.000 0.880 104 R HN 0.611 nan 8.270 nan 0.000 0.451 105 D N -0.635 119.855 120.400 0.150 0.000 2.144 105 D HA -0.190 4.442 4.640 -0.014 0.000 0.200 105 D C 1.566 177.989 176.300 0.204 0.000 0.978 105 D CA 1.246 55.310 54.000 0.106 0.000 0.833 105 D CB -0.456 40.323 40.800 -0.035 0.000 0.961 105 D HN 0.270 nan 8.370 nan 0.000 0.470 106 Y N -0.988 119.458 120.300 0.243 0.000 2.109 106 Y HA -0.050 4.491 4.550 -0.015 0.000 0.285 106 Y C 2.506 178.607 175.900 0.334 0.000 1.131 106 Y CA 0.832 59.068 58.100 0.227 0.000 1.121 106 Y CB -0.896 37.673 38.460 0.181 0.000 0.987 106 Y HN 0.463 nan 8.280 nan 0.000 0.495 107 W N 1.513 123.092 121.300 0.465 0.000 2.331 107 W HA -0.269 4.385 4.660 -0.012 0.000 0.291 107 W C 1.517 178.108 176.519 0.119 0.000 1.214 107 W CA 1.934 59.400 57.345 0.201 0.000 1.228 107 W CB -0.459 29.001 29.460 -0.000 0.000 1.135 107 W HN 0.145 nan 8.180 nan 0.000 0.537 108 N N 0.409 119.359 118.700 0.417 0.000 2.461 108 N HA -0.074 4.658 4.740 -0.014 0.000 0.188 108 N C 0.244 175.862 175.510 0.181 0.000 1.134 108 N CA 0.596 53.811 53.050 0.275 0.000 0.878 108 N CB -0.409 38.222 38.487 0.240 0.000 0.972 108 N HN 0.433 nan 8.380 nan 0.000 0.456 109 N N -1.141 117.681 118.700 0.204 0.000 2.200 109 N HA 0.149 4.881 4.740 -0.014 0.000 0.224 109 N C 0.578 176.169 175.510 0.134 0.000 1.179 109 N CA 0.338 53.501 53.050 0.189 0.000 0.877 109 N CB 1.144 39.816 38.487 0.307 0.000 1.072 109 N HN 0.109 nan 8.380 nan 0.000 0.519 110 G N 1.134 109.957 108.800 0.040 0.000 2.194 110 G HA2 -0.211 3.740 3.960 -0.014 0.000 0.236 110 G HA3 -0.211 3.740 3.960 -0.014 0.000 0.236 110 G C 0.017 174.896 174.900 -0.035 0.000 0.987 110 G CA -0.452 44.626 45.100 -0.038 0.000 0.635 110 G HN 0.188 nan 8.290 nan 0.000 0.520 111 I N 1.409 122.026 120.570 0.077 0.000 2.389 111 I HA 0.338 4.500 4.170 -0.014 0.000 0.295 111 I C 1.376 177.540 176.117 0.080 0.000 1.117 111 I CA 0.285 61.648 61.300 0.106 0.000 1.317 111 I CB 0.767 38.877 38.000 0.184 0.000 1.431 111 I HN 0.221 nan 8.210 nan 0.000 0.521 112 R N 3.986 124.477 120.500 -0.016 0.000 2.195 112 R HA 0.115 4.447 4.340 -0.014 0.000 0.197 112 R C 0.776 177.220 176.300 0.240 0.000 0.990 112 R CA 0.405 56.459 56.100 -0.076 0.000 1.048 112 R CB 0.234 30.362 30.300 -0.287 0.000 0.997 112 R HN 0.655 nan 8.270 nan 0.000 0.502 113 H N -0.136 118.962 119.070 0.047 0.000 2.489 113 H HA 0.429 4.976 4.556 -0.015 0.000 0.322 113 H C -0.892 174.418 175.328 -0.029 0.000 1.091 113 H CA -0.609 55.434 56.048 -0.008 0.000 1.291 113 H CB 0.744 30.416 29.762 -0.149 0.000 1.436 113 H HN 0.011 nan 8.280 nan 0.000 0.480 114 I N 5.584 126.282 120.570 0.213 0.000 2.534 114 I HA 0.093 4.254 4.170 -0.014 0.000 0.288 114 I C -0.713 175.351 176.117 -0.088 0.000 1.077 114 I CA -0.994 60.258 61.300 -0.079 0.000 1.051 114 I CB 2.321 40.213 38.000 -0.179 0.000 1.234 114 I HN 0.361 nan 8.210 nan 0.000 0.425 115 V N 5.704 125.501 119.914 -0.195 0.000 2.338 115 V HA 0.325 4.437 4.120 -0.014 0.000 0.255 115 V C 0.763 176.752 176.094 -0.176 0.000 1.082 115 V CA -0.460 61.699 62.300 -0.235 0.000 0.951 115 V CB 0.797 32.311 31.823 -0.515 0.000 1.102 115 V HN 0.793 nan 8.190 nan 0.000 0.489 116 A N 7.337 130.086 122.820 -0.118 0.000 2.404 116 A HA 0.729 5.040 4.320 -0.014 0.000 0.273 116 A C -0.437 177.108 177.584 -0.065 0.000 1.144 116 A CA 0.008 51.990 52.037 -0.092 0.000 0.806 116 A CB -0.046 18.911 19.000 -0.072 0.000 1.080 116 A HN 0.782 nan 8.150 nan 0.000 0.509 117 L N 1.834 123.024 121.223 -0.054 0.000 2.376 117 L HA 0.552 4.884 4.340 -0.014 0.000 0.258 117 L C 1.467 178.332 176.870 -0.008 0.000 1.013 117 L CA -0.877 53.959 54.840 -0.007 0.000 0.822 117 L CB 1.651 43.719 42.059 0.015 0.000 1.388 117 L HN 0.855 nan 8.230 nan 0.000 0.413 118 R N 1.162 121.675 120.500 0.023 0.000 2.052 118 R HA 0.330 4.661 4.340 -0.014 0.000 0.224 118 R C 0.413 176.705 176.300 -0.014 0.000 1.149 118 R CA 1.208 57.301 56.100 -0.011 0.000 0.962 118 R CB 0.263 30.558 30.300 -0.008 0.000 0.856 118 R HN 0.941 nan 8.270 nan 0.000 0.433 131 Y N -0.389 119.888 120.300 -0.038 0.000 2.618 131 Y HA 0.716 5.257 4.550 -0.015 0.000 0.326 131 Y C 1.458 177.334 175.900 -0.039 0.000 1.168 131 Y CA 0.244 58.317 58.100 -0.044 0.000 1.269 131 Y CB 0.768 39.198 38.460 -0.051 0.000 1.388 131 Y HN 0.623 nan 8.280 nan 0.000 0.528 132 A N 0.033 122.947 122.820 0.156 0.000 1.917 132 A HA -0.233 4.078 4.320 -0.014 0.000 0.219 132 A C 2.200 179.814 177.584 0.049 0.000 1.182 132 A CA 2.571 54.649 52.037 0.068 0.000 0.633 132 A CB -1.479 17.563 19.000 0.069 0.000 0.819 132 A HN 0.800 nan 8.150 nan 0.000 0.448 133 S N 0.635 116.373 115.700 0.064 0.000 2.365 133 S HA -0.252 4.209 4.470 -0.014 0.000 0.225 133 S C 1.446 176.061 174.600 0.025 0.000 1.039 133 S CA 1.590 59.807 58.200 0.029 0.000 1.033 133 S CB -0.769 62.437 63.200 0.009 0.000 0.887 133 S HN 0.611 nan 8.310 nan 0.000 0.447 134 D N 1.219 121.647 120.400 0.047 0.000 2.218 134 D HA -0.010 4.621 4.640 -0.014 0.000 0.204 134 D C 1.947 178.248 176.300 0.002 0.000 0.976 134 D CA 0.564 54.581 54.000 0.028 0.000 0.853 134 D CB -0.264 40.563 40.800 0.044 0.000 0.939 134 D HN 0.269 nan 8.370 nan 0.000 0.481 135 L N 1.158 122.379 121.223 -0.004 0.000 2.109 135 L HA -0.089 4.242 4.340 -0.014 0.000 0.207 135 L C 2.278 179.121 176.870 -0.044 0.000 1.086 135 L CA 1.007 55.826 54.840 -0.034 0.000 0.760 135 L CB -0.595 41.438 42.059 -0.043 0.000 0.910 135 L HN -0.123 nan 8.230 nan 0.000 0.437 136 V N -0.198 119.700 119.914 -0.026 0.000 2.270 136 V HA -0.264 3.847 4.120 -0.014 0.000 0.245 136 V C 2.616 178.702 176.094 -0.014 0.000 1.043 136 V CA 2.123 64.409 62.300 -0.023 0.000 1.014 136 V CB -1.109 30.709 31.823 -0.008 0.000 0.645 136 V HN 0.426 nan 8.190 nan 0.000 0.447 137 T N 0.546 115.096 114.554 -0.008 0.000 2.720 137 T HA -0.236 4.105 4.350 -0.014 0.000 0.268 137 T C 1.898 176.594 174.700 -0.007 0.000 1.037 137 T CA 2.019 64.117 62.100 -0.004 0.000 1.144 137 T CB -0.361 68.505 68.868 -0.003 0.000 0.864 137 T HN 0.380 nan 8.240 nan 0.000 0.444 138 L N 0.501 121.713 121.223 -0.017 0.000 1.994 138 L HA -0.038 4.293 4.340 -0.014 0.000 0.208 138 L C 2.302 179.157 176.870 -0.025 0.000 1.071 138 L CA 1.413 56.240 54.840 -0.022 0.000 0.745 138 L CB -0.325 41.715 42.059 -0.032 0.000 0.892 138 L HN 0.259 nan 8.230 nan 0.000 0.431 139 L N 0.321 121.507 121.223 -0.061 0.000 2.083 139 L HA -0.243 4.088 4.340 -0.014 0.000 0.209 139 L C 3.173 180.100 176.870 0.095 0.000 1.083 139 L CA 1.660 56.436 54.840 -0.106 0.000 0.752 139 L CB -1.113 40.775 42.059 -0.286 0.000 0.899 139 L HN 0.318 nan 8.230 nan 0.000 0.433 140 K N 1.224 121.663 120.400 0.065 0.000 2.001 140 K HA -0.193 4.118 4.320 -0.014 0.000 0.208 140 K C 1.735 178.354 176.600 0.032 0.000 1.048 140 K CA 1.610 57.942 56.287 0.076 0.000 0.932 140 K CB -1.119 31.404 32.500 0.037 0.000 0.715 140 K HN 0.709 nan 8.250 nan 0.000 0.437 141 E N 0.348 120.554 120.200 0.011 0.000 2.533 141 E HA 0.006 4.347 4.350 -0.014 0.000 0.201 141 E C 1.161 177.749 176.600 -0.020 0.000 1.097 141 E CA 0.922 57.315 56.400 -0.011 0.000 0.887 141 E CB -0.005 29.688 29.700 -0.010 0.000 0.855 141 E HN 0.282 nan 8.360 nan 0.000 0.540 142 V N -0.102 119.815 119.914 0.004 0.000 3.013 142 V HA 0.433 4.544 4.120 -0.014 0.000 0.238 142 V C 0.712 176.705 176.094 -0.167 0.000 1.161 142 V CA 0.656 62.951 62.300 -0.008 0.000 1.170 142 V CB 0.778 32.667 31.823 0.110 0.000 0.917 142 V HN 0.495 nan 8.190 nan 0.000 0.478 143 A N -0.553 122.159 122.820 -0.181 0.000 2.515 143 A HA 0.541 4.853 4.320 -0.014 0.000 0.292 143 A C -1.826 175.488 177.584 -0.449 0.000 1.065 143 A CA -0.224 51.342 52.037 -0.785 0.000 0.641 143 A CB 0.802 18.525 19.000 -2.129 0.000 1.306 143 A HN 0.034 nan 8.150 nan 0.000 0.441 144 D N 0.893 120.968 120.400 -0.541 0.000 2.631 144 D HA 0.515 5.146 4.640 -0.014 0.000 0.227 144 D C -0.671 175.822 176.300 0.320 0.000 1.146 144 D CA 0.178 54.185 54.000 0.012 0.000 1.009 144 D CB -0.858 39.989 40.800 0.079 0.000 1.057 144 D HN 0.241 nan 8.370 nan 0.000 0.509 145 F N 0.414 120.563 119.950 0.333 0.000 2.399 145 F HA 0.237 4.755 4.527 -0.016 0.000 0.313 145 F C 1.110 176.983 175.800 0.122 0.000 1.202 145 F CA -0.489 57.721 58.000 0.350 0.000 1.192 145 F CB 0.534 39.693 39.000 0.265 0.000 1.256 145 F HN 0.026 nan 8.300 nan 0.000 0.558 146 D N 1.522 122.062 120.400 0.235 0.000 2.396 146 D HA 0.359 4.990 4.640 -0.014 0.000 0.225 146 D C -0.716 175.585 176.300 0.002 0.000 1.121 146 D CA -0.078 53.898 54.000 -0.039 0.000 0.853 146 D CB 0.419 41.013 40.800 -0.344 0.000 1.043 146 D HN 0.069 nan 8.370 nan 0.000 0.500 147 I N 1.510 122.093 120.570 0.022 0.000 2.365 147 I HA 0.250 4.412 4.170 -0.014 0.000 0.291 147 I C 0.406 176.518 176.117 -0.008 0.000 1.004 147 I CA -0.160 61.158 61.300 0.031 0.000 1.311 147 I CB 1.537 39.550 38.000 0.022 0.000 1.401 147 I HN 0.136 nan 8.210 nan 0.000 0.491 148 S N 5.732 121.449 115.700 0.028 0.000 2.561 148 S HA 0.805 5.266 4.470 -0.014 0.000 0.303 148 S C -0.498 174.074 174.600 -0.047 0.000 1.110 148 S CA -0.600 57.602 58.200 0.004 0.000 1.034 148 S CB 0.726 63.984 63.200 0.097 0.000 1.010 148 S HN 0.469 nan 8.310 nan 0.000 0.482 149 V N 2.307 122.196 119.914 -0.042 0.000 3.204 149 V HA 1.038 5.150 4.120 -0.014 0.000 0.316 149 V C 0.153 176.217 176.094 -0.050 0.000 1.160 149 V CA -1.020 61.257 62.300 -0.038 0.000 1.044 149 V CB 1.069 32.891 31.823 -0.001 0.000 1.136 149 V HN 0.994 nan 8.190 nan 0.000 0.455 150 A N 0.572 123.373 122.820 -0.031 0.000 2.310 150 A HA 0.948 5.259 4.320 -0.014 0.000 0.299 150 A C 0.114 177.617 177.584 -0.134 0.000 1.147 150 A CA -0.050 51.915 52.037 -0.120 0.000 0.818 150 A CB 0.703 19.639 19.000 -0.107 0.000 1.096 150 A HN 2.212 nan 8.150 nan 0.000 0.495 151 A N 1.084 123.720 122.820 -0.307 0.000 2.401 151 A HA 0.748 5.059 4.320 -0.014 0.000 0.310 151 A C -1.632 175.615 177.584 -0.563 0.000 1.075 151 A CA -0.436 51.502 52.037 -0.166 0.000 0.746 151 A CB 0.879 19.930 19.000 0.085 0.000 1.277 151 A HN 0.807 nan 8.150 nan 0.000 0.425 152 Y N 1.690 121.862 120.300 -0.214 0.000 2.526 152 Y HA 0.373 4.914 4.550 -0.014 0.000 0.328 152 Y C -2.109 173.320 175.900 -0.785 0.000 0.995 152 Y CA -2.060 55.832 58.100 -0.347 0.000 1.304 152 Y CB 1.540 39.900 38.460 -0.166 0.000 1.096 152 Y HN 0.520 nan 8.280 nan 0.000 0.499 153 P HA -0.154 nan 4.420 nan 0.000 0.218 153 P C 0.337 177.350 177.300 -0.478 0.000 1.148 153 P CA 1.588 64.065 63.100 -1.039 0.000 0.822 153 P CB 0.398 31.773 31.700 -0.541 0.000 0.784 154 E N -1.080 118.968 120.200 -0.253 0.000 2.496 154 E HA 0.231 4.572 4.350 -0.014 0.000 0.200 154 E C -0.761 175.793 176.600 -0.077 0.000 1.016 154 E CA -0.312 56.019 56.400 -0.114 0.000 0.962 154 E CB 0.297 29.960 29.700 -0.061 0.000 1.071 154 E HN -0.203 nan 8.360 nan 0.000 0.457 155 V N 1.920 121.783 119.914 -0.084 0.000 3.511 155 V HA -0.246 3.865 4.120 -0.014 0.000 0.502 155 V C 0.134 176.189 176.094 -0.064 0.000 0.682 155 V CA 0.415 62.694 62.300 -0.034 0.000 2.051 155 V CB -0.909 30.901 31.823 -0.021 0.000 2.482 155 V HN 0.607 nan 8.190 nan 0.000 0.508 156 H N 8.804 127.701 119.070 -0.287 0.000 3.001 156 H HA 0.086 4.634 4.556 -0.015 0.000 0.334 156 H C -0.959 174.212 175.328 -0.261 0.000 1.034 156 H CA -0.550 55.186 56.048 -0.520 0.000 1.420 156 H CB 1.666 30.910 29.762 -0.863 0.000 1.405 156 H HN 0.506 nan 8.280 nan 0.000 0.593 157 P HA -0.190 nan 4.420 nan 0.000 0.216 157 P C 0.862 178.209 177.300 0.079 0.000 1.150 157 P CA 1.480 64.525 63.100 -0.092 0.000 0.843 157 P CB 0.338 31.927 31.700 -0.186 0.000 0.787 158 E N 0.040 120.436 120.200 0.327 0.000 2.152 158 E HA 0.059 4.401 4.350 -0.014 0.000 0.192 158 E C 1.062 177.681 176.600 0.031 0.000 0.983 158 E CA 0.034 56.517 56.400 0.139 0.000 0.818 158 E CB -0.341 29.402 29.700 0.072 0.000 0.758 158 E HN 0.205 nan 8.360 nan 0.000 0.467 159 A N 1.247 124.070 122.820 0.006 0.000 2.587 159 A HA 0.092 4.403 4.320 -0.014 0.000 0.235 159 A C 1.432 179.003 177.584 -0.021 0.000 1.044 159 A CA 1.038 53.047 52.037 -0.047 0.000 0.754 159 A CB 0.203 19.172 19.000 -0.051 0.000 0.968 159 A HN 0.283 nan 8.150 nan 0.000 0.509 160 K N 1.320 121.702 120.400 -0.029 0.000 2.148 160 K HA 0.210 4.521 4.320 -0.014 0.000 0.204 160 K C 1.123 177.715 176.600 -0.013 0.000 1.050 160 K CA 1.864 58.140 56.287 -0.019 0.000 0.942 160 K CB -0.311 32.174 32.500 -0.024 0.000 0.724 160 K HN 1.356 nan 8.250 nan 0.000 0.446 161 S N -3.780 111.911 115.700 -0.015 0.000 2.596 161 S HA 0.604 5.065 4.470 -0.014 0.000 0.270 161 S C 0.997 175.599 174.600 0.003 0.000 1.155 161 S CA 0.037 58.234 58.200 -0.005 0.000 0.827 161 S CB 1.484 64.680 63.200 -0.006 0.000 1.130 161 S HN 0.613 nan 8.310 nan 0.000 0.467 162 A N 2.018 124.848 122.820 0.016 0.000 1.858 162 A HA -0.072 4.240 4.320 -0.014 0.000 0.216 162 A C 1.968 179.582 177.584 0.049 0.000 1.190 162 A CA 1.509 53.569 52.037 0.039 0.000 0.617 162 A CB -0.902 18.126 19.000 0.047 0.000 0.827 162 A HN 0.780 nan 8.150 nan 0.000 0.443 163 Q N -0.478 119.339 119.800 0.028 0.000 2.096 163 Q HA -0.188 4.143 4.340 -0.014 0.000 0.204 163 Q C 2.476 178.480 176.000 0.007 0.000 0.982 163 Q CA 1.711 57.524 55.803 0.016 0.000 0.850 163 Q CB -0.753 27.985 28.738 0.000 0.000 0.901 163 Q HN 0.662 nan 8.270 nan 0.000 0.422 164 A N 1.207 124.023 122.820 -0.006 0.000 1.865 164 A HA -0.235 4.077 4.320 -0.014 0.000 0.217 164 A C 1.932 179.501 177.584 -0.024 0.000 1.191 164 A CA 2.014 54.035 52.037 -0.027 0.000 0.623 164 A CB -0.803 18.174 19.000 -0.039 0.000 0.826 164 A HN 0.367 nan 8.150 nan 0.000 0.444 165 D N -0.956 119.441 120.400 -0.006 0.000 2.178 165 D HA -0.124 4.507 4.640 -0.014 0.000 0.201 165 D C 1.715 178.059 176.300 0.073 0.000 0.980 165 D CA 1.067 55.073 54.000 0.010 0.000 0.842 165 D CB -0.160 40.652 40.800 0.019 0.000 0.948 165 D HN 0.259 nan 8.370 nan 0.000 0.472 166 L N 0.156 121.434 121.223 0.092 0.000 2.005 166 L HA -0.047 4.284 4.340 -0.014 0.000 0.207 166 L C 2.103 178.996 176.870 0.038 0.000 1.072 166 L CA 1.538 56.444 54.840 0.110 0.000 0.744 166 L CB -0.683 41.422 42.059 0.077 0.000 0.895 166 L HN 0.134 nan 8.230 nan 0.000 0.433 167 L N -0.194 121.031 121.223 0.003 0.000 2.079 167 L HA -0.231 4.101 4.340 -0.014 0.000 0.210 167 L C 2.366 179.219 176.870 -0.027 0.000 1.081 167 L CA 1.558 56.385 54.840 -0.022 0.000 0.752 167 L CB -0.853 41.185 42.059 -0.035 0.000 0.896 167 L HN 0.468 nan 8.230 nan 0.000 0.433 168 N N 0.658 119.341 118.700 -0.030 0.000 2.120 168 N HA -0.232 4.499 4.740 -0.014 0.000 0.188 168 N C 1.785 177.293 175.510 -0.004 0.000 1.024 168 N CA 1.200 54.222 53.050 -0.046 0.000 0.852 168 N CB -0.170 38.273 38.487 -0.074 0.000 1.003 168 N HN 0.156 nan 8.380 nan 0.000 0.424 169 L N 1.237 122.485 121.223 0.041 0.000 2.012 169 L HA -0.118 4.214 4.340 -0.014 0.000 0.210 169 L C 2.205 179.087 176.870 0.019 0.000 1.073 169 L CA 1.924 56.802 54.840 0.064 0.000 0.748 169 L CB -0.959 41.175 42.059 0.124 0.000 0.891 169 L HN 0.231 nan 8.230 nan 0.000 0.431 170 K N -0.707 119.692 120.400 -0.002 0.000 2.057 170 K HA -0.241 4.070 4.320 -0.014 0.000 0.207 170 K C 2.446 179.033 176.600 -0.022 0.000 1.049 170 K CA 1.554 57.828 56.287 -0.022 0.000 0.931 170 K CB -0.255 32.225 32.500 -0.033 0.000 0.714 170 K HN 0.308 nan 8.250 nan 0.000 0.440 171 R N 0.763 121.248 120.500 -0.024 0.000 2.091 171 R HA -0.133 4.198 4.340 -0.014 0.000 0.238 171 R C 1.872 178.161 176.300 -0.019 0.000 1.136 171 R CA 1.830 57.913 56.100 -0.029 0.000 0.959 171 R CB 0.030 30.302 30.300 -0.047 0.000 0.856 171 R HN 0.162 nan 8.270 nan 0.000 0.437 172 K N -0.398 119.997 120.400 -0.009 0.000 2.103 172 K HA -0.054 4.257 4.320 -0.014 0.000 0.204 172 K C 2.009 178.606 176.600 -0.004 0.000 1.052 172 K CA 1.239 57.526 56.287 0.000 0.000 0.945 172 K CB 0.092 32.602 32.500 0.016 0.000 0.722 172 K HN 0.046 nan 8.250 nan 0.000 0.443 173 V N 2.110 122.020 119.914 -0.007 0.000 2.307 173 V HA -0.225 3.887 4.120 -0.014 0.000 0.245 173 V C 1.567 177.652 176.094 -0.015 0.000 1.045 173 V CA 1.875 64.167 62.300 -0.013 0.000 1.024 173 V CB -0.422 31.389 31.823 -0.020 0.000 0.651 173 V HN 0.246 nan 8.190 nan 0.000 0.449 174 D N 0.788 121.178 120.400 -0.017 0.000 2.182 174 D HA -0.142 4.490 4.640 -0.014 0.000 0.201 174 D C 2.099 178.391 176.300 -0.013 0.000 0.986 174 D CA 1.628 55.617 54.000 -0.018 0.000 0.847 174 D CB -0.322 40.465 40.800 -0.021 0.000 0.942 174 D HN 0.461 nan 8.370 nan 0.000 0.467 175 A N -0.534 122.279 122.820 -0.011 0.000 2.172 175 A HA 0.293 4.605 4.320 -0.014 0.000 0.216 175 A C 1.804 179.388 177.584 -0.001 0.000 1.154 175 A CA 1.609 53.643 52.037 -0.006 0.000 0.701 175 A CB -0.043 18.954 19.000 -0.005 0.000 0.789 175 A HN 0.327 nan 8.150 nan 0.000 0.465 176 G N -2.934 105.864 108.800 -0.002 0.000 2.273 176 G HA2 0.246 4.197 3.960 -0.014 0.000 0.162 176 G HA3 0.246 4.197 3.960 -0.014 0.000 0.162 176 G C 0.267 175.169 174.900 0.002 0.000 1.006 176 G CA -0.062 45.041 45.100 0.005 0.000 0.704 176 G HN 1.363 nan 8.290 nan 0.000 0.487 177 A N 0.496 123.312 122.820 -0.005 0.000 2.515 177 A HA 0.534 4.845 4.320 -0.014 0.000 0.263 177 A C 1.167 178.737 177.584 -0.023 0.000 1.096 177 A CA 1.004 53.034 52.037 -0.012 0.000 0.769 177 A CB -0.212 18.783 19.000 -0.010 0.000 1.040 177 A HN 0.506 nan 8.150 nan 0.000 0.505 178 N N 1.258 119.936 118.700 -0.037 0.000 2.080 178 N HA -0.079 4.652 4.740 -0.014 0.000 0.189 178 N C 0.872 176.350 175.510 -0.054 0.000 1.036 178 N CA 1.306 54.322 53.050 -0.056 0.000 0.846 178 N CB 0.029 38.456 38.487 -0.100 0.000 1.015 178 N HN 0.866 nan 8.380 nan 0.000 0.423 179 R N -0.094 120.372 120.500 -0.056 0.000 2.837 179 R HA 0.744 5.075 4.340 -0.014 0.000 0.271 179 R C -1.868 174.418 176.300 -0.024 0.000 0.993 179 R CA -0.893 55.185 56.100 -0.037 0.000 0.931 179 R CB 1.723 32.002 30.300 -0.036 0.000 1.206 179 R HN -0.136 nan 8.270 nan 0.000 0.474 180 A N 2.837 125.651 122.820 -0.009 0.000 2.330 180 A HA 0.644 4.955 4.320 -0.014 0.000 0.327 180 A C -0.565 177.018 177.584 -0.001 0.000 1.155 180 A CA -1.018 51.019 52.037 0.000 0.000 0.803 180 A CB 0.892 19.911 19.000 0.032 0.000 1.208 180 A HN 0.678 nan 8.150 nan 0.000 0.477 181 I N 2.497 123.044 120.570 -0.039 0.000 2.389 181 I HA 0.301 4.462 4.170 -0.014 0.000 0.288 181 I C 0.817 176.912 176.117 -0.037 0.000 0.999 181 I CA -0.469 60.797 61.300 -0.056 0.000 1.129 181 I CB 2.181 40.072 38.000 -0.182 0.000 1.288 181 I HN 0.813 nan 8.210 nan 0.000 0.444 182 T N 2.096 116.679 114.554 0.048 0.000 2.868 182 T HA 0.248 4.589 4.350 -0.014 0.000 0.292 182 T C -0.100 174.629 174.700 0.049 0.000 1.028 182 T CA -0.556 61.558 62.100 0.022 0.000 1.059 182 T CB 1.585 70.577 68.868 0.206 0.000 0.991 182 T HN 0.489 nan 8.240 nan 0.000 0.531 183 Q N 1.105 120.823 119.800 -0.136 0.000 2.394 183 Q HA 0.388 4.719 4.340 -0.014 0.000 0.248 183 Q C -0.203 175.808 176.000 0.019 0.000 0.992 183 Q CA -0.773 54.941 55.803 -0.148 0.000 0.888 183 Q CB 0.041 28.578 28.738 -0.335 0.000 1.257 183 Q HN 0.658 nan 8.270 nan 0.000 0.462 184 F N 2.012 122.020 119.950 0.096 0.000 2.586 184 F HA 0.454 4.972 4.527 -0.014 0.000 0.344 184 F C -0.402 175.305 175.800 -0.155 0.000 1.188 184 F CA -0.874 57.093 58.000 -0.056 0.000 1.359 184 F CB 0.019 38.934 39.000 -0.141 0.000 1.129 184 F HN 0.395 nan 8.300 nan 0.000 0.609 185 F N -1.228 118.651 119.950 -0.119 0.000 2.686 185 F HA 0.655 5.174 4.527 -0.013 0.000 0.311 185 F C -1.172 174.388 175.800 -0.400 0.000 1.128 185 F CA -1.817 56.042 58.000 -0.234 0.000 0.946 185 F CB 0.830 39.800 39.000 -0.050 0.000 1.336 185 F HN 0.433 nan 8.300 nan 0.000 0.457 186 F N -1.092 119.131 119.950 0.455 0.000 2.789 186 F HA 0.202 4.720 4.527 -0.015 0.000 0.320 186 F C 0.525 176.629 175.800 0.507 0.000 1.079 186 F CA -0.249 57.969 58.000 0.363 0.000 1.205 186 F CB 0.628 39.763 39.000 0.224 0.000 1.046 186 F HN 0.491 nan 8.300 nan 0.000 0.586 187 D N 1.474 122.256 120.400 0.637 0.000 2.428 187 D HA 0.152 4.783 4.640 -0.014 0.000 0.221 187 D C 1.253 177.840 176.300 0.478 0.000 1.123 187 D CA 0.213 54.527 54.000 0.523 0.000 0.869 187 D CB 1.626 42.649 40.800 0.371 0.000 1.032 187 D HN -0.043 nan 8.370 nan 0.000 0.506 188 V N 4.439 124.637 119.914 0.474 0.000 2.324 188 V HA -0.258 3.853 4.120 -0.014 0.000 0.250 188 V C 2.280 178.522 176.094 0.247 0.000 1.060 188 V CA 1.687 64.231 62.300 0.407 0.000 1.042 188 V CB -0.451 31.572 31.823 0.334 0.000 0.650 188 V HN 0.600 nan 8.190 nan 0.000 0.450 189 E N 0.195 120.516 120.200 0.201 0.000 2.118 189 E HA -0.198 4.143 4.350 -0.014 0.000 0.195 189 E C 2.421 179.073 176.600 0.086 0.000 0.992 189 E CA 1.584 58.062 56.400 0.132 0.000 0.804 189 E CB -0.232 29.540 29.700 0.119 0.000 0.741 189 E HN 0.577 nan 8.360 nan 0.000 0.458 190 S N 0.352 116.103 115.700 0.084 0.000 2.370 190 S HA -0.202 4.259 4.470 -0.014 0.000 0.226 190 S C 1.732 176.290 174.600 -0.070 0.000 1.033 190 S CA 1.254 59.465 58.200 0.020 0.000 1.011 190 S CB -0.368 62.851 63.200 0.032 0.000 0.852 190 S HN 0.403 nan 8.310 nan 0.000 0.457 191 Y N 2.116 122.211 120.300 -0.342 0.000 2.200 191 Y HA -0.030 4.512 4.550 -0.014 0.000 0.290 191 Y C 1.835 177.654 175.900 -0.136 0.000 1.137 191 Y CA 1.210 59.022 58.100 -0.480 0.000 1.163 191 Y CB -0.366 37.427 38.460 -1.110 0.000 0.988 191 Y HN 0.129 nan 8.280 nan 0.000 0.518 192 L N -0.403 120.785 121.223 -0.059 0.000 2.056 192 L HA -0.187 4.145 4.340 -0.014 0.000 0.207 192 L C 2.588 179.383 176.870 -0.125 0.000 1.078 192 L CA 1.374 56.169 54.840 -0.075 0.000 0.749 192 L CB -0.482 41.623 42.059 0.076 0.000 0.901 192 L HN 0.071 nan 8.230 nan 0.000 0.433 193 R N -0.316 120.150 120.500 -0.057 0.000 2.081 193 R HA -0.184 4.148 4.340 -0.014 0.000 0.235 193 R C 2.105 178.368 176.300 -0.062 0.000 1.131 193 R CA 1.538 57.615 56.100 -0.038 0.000 0.960 193 R CB -0.711 29.594 30.300 0.009 0.000 0.856 193 R HN 0.210 nan 8.270 nan 0.000 0.436 194 F N 1.007 120.821 119.950 -0.226 0.000 2.134 194 F HA -0.126 4.392 4.527 -0.015 0.000 0.299 194 F C 2.268 177.897 175.800 -0.285 0.000 1.097 194 F CA 1.572 59.429 58.000 -0.238 0.000 1.264 194 F CB -0.183 38.655 39.000 -0.270 0.000 1.001 194 F HN -0.090 nan 8.300 nan 0.000 0.479 195 R N 0.162 120.361 120.500 -0.501 0.000 2.096 195 R HA -0.154 4.177 4.340 -0.014 0.000 0.235 195 R C 1.735 177.808 176.300 -0.378 0.000 1.127 195 R CA 1.883 57.660 56.100 -0.539 0.000 0.968 195 R CB -0.460 29.526 30.300 -0.524 0.000 0.861 195 R HN 0.227 nan 8.270 nan 0.000 0.440 196 D N -0.075 120.161 120.400 -0.273 0.000 2.178 196 D HA -0.102 4.529 4.640 -0.014 0.000 0.202 196 D C 1.792 177.972 176.300 -0.200 0.000 0.974 196 D CA 0.999 54.888 54.000 -0.186 0.000 0.841 196 D CB -0.013 40.716 40.800 -0.119 0.000 0.953 196 D HN 0.252 nan 8.370 nan 0.000 0.478 197 R N -0.356 119.992 120.500 -0.254 0.000 2.193 197 R HA 0.061 4.393 4.340 -0.014 0.000 0.213 197 R C 2.186 178.302 176.300 -0.306 0.000 1.055 197 R CA 0.246 56.207 56.100 -0.232 0.000 0.995 197 R CB -0.210 29.981 30.300 -0.182 0.000 0.893 197 R HN 0.196 nan 8.270 nan 0.000 0.459 198 C N 0.223 119.243 119.300 -0.467 0.000 2.446 198 C HA -0.072 4.380 4.460 -0.014 0.000 0.277 198 C C 2.779 177.618 174.990 -0.251 0.000 1.275 198 C CA 0.855 59.613 59.018 -0.433 0.000 1.727 198 C CB -0.607 26.793 27.740 -0.567 0.000 2.010 198 C HN 0.440 nan 8.230 nan 0.000 0.486 199 V N 1.012 120.796 119.914 -0.217 0.000 2.323 199 V HA -0.083 4.029 4.120 -0.014 0.000 0.244 199 V C 2.192 178.216 176.094 -0.115 0.000 1.041 199 V CA 2.523 64.737 62.300 -0.145 0.000 1.025 199 V CB -1.468 30.281 31.823 -0.123 0.000 0.656 199 V HN 0.569 nan 8.190 nan 0.000 0.451 200 S N 1.188 116.818 115.700 -0.117 0.000 2.555 200 S HA 0.285 4.746 4.470 -0.014 0.000 0.230 200 S C 1.696 176.246 174.600 -0.085 0.000 0.978 200 S CA 0.806 58.953 58.200 -0.089 0.000 0.934 200 S CB -0.247 62.904 63.200 -0.081 0.000 0.766 200 S HN 1.087 nan 8.310 nan 0.000 0.533 201 A N 0.422 123.179 122.820 -0.105 0.000 2.348 201 A HA 0.650 4.961 4.320 -0.014 0.000 0.224 201 A C 1.650 179.187 177.584 -0.080 0.000 1.227 201 A CA 0.285 52.267 52.037 -0.091 0.000 0.885 201 A CB -0.668 18.265 19.000 -0.111 0.000 0.933 201 A HN 1.386 nan 8.150 nan 0.000 0.506 202 G N -0.450 108.301 108.800 -0.081 0.000 2.176 202 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.253 202 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.253 202 G C 0.123 174.981 174.900 -0.070 0.000 0.979 202 G CA 0.136 45.196 45.100 -0.067 0.000 0.641 202 G HN 0.478 nan 8.290 nan 0.000 0.530 203 I N 2.370 122.887 120.570 -0.090 0.000 2.436 203 I HA 0.200 4.362 4.170 -0.014 0.000 0.289 203 I C 0.937 177.005 176.117 -0.082 0.000 1.083 203 I CA 0.211 61.460 61.300 -0.086 0.000 1.372 203 I CB 0.797 38.729 38.000 -0.112 0.000 1.408 203 I HN 0.249 nan 8.210 nan 0.000 0.516 204 D N 6.135 126.498 120.400 -0.061 0.000 2.358 204 D HA 0.043 4.674 4.640 -0.014 0.000 0.224 204 D C 0.183 176.453 176.300 -0.050 0.000 1.123 204 D CA -0.093 53.875 54.000 -0.054 0.000 0.833 204 D CB -0.108 40.666 40.800 -0.043 0.000 0.946 204 D HN 0.249 nan 8.370 nan 0.000 0.505 205 V N -2.722 117.160 119.914 -0.053 0.000 2.881 205 V HA 0.618 4.729 4.120 -0.014 0.000 0.316 205 V C -0.095 175.971 176.094 -0.047 0.000 1.070 205 V CA -1.283 60.991 62.300 -0.044 0.000 0.976 205 V CB 1.756 33.557 31.823 -0.037 0.000 1.038 205 V HN -0.077 nan 8.190 nan 0.000 0.446 206 E N 2.397 122.576 120.200 -0.034 0.000 2.354 206 E HA 0.303 4.644 4.350 -0.014 0.000 0.269 206 E C -0.421 176.175 176.600 -0.007 0.000 1.036 206 E CA -0.526 55.858 56.400 -0.027 0.000 0.876 206 E CB 0.869 30.555 29.700 -0.023 0.000 1.009 206 E HN 0.611 nan 8.360 nan 0.000 0.416 207 I N 6.591 127.169 120.570 0.013 0.000 2.243 207 I HA 0.157 4.318 4.170 -0.014 0.000 0.289 207 I C 0.045 176.268 176.117 0.176 0.000 1.140 207 I CA -0.403 60.948 61.300 0.086 0.000 1.289 207 I CB -1.002 37.025 38.000 0.045 0.000 1.498 207 I HN 0.566 nan 8.210 nan 0.000 0.561 208 I N 7.923 128.538 120.570 0.075 0.000 2.769 208 I HA 0.000 4.161 4.170 -0.014 0.000 0.285 208 I C -1.591 174.548 176.117 0.037 0.000 1.173 208 I CA -1.103 60.198 61.300 0.002 0.000 1.389 208 I CB -0.027 37.954 38.000 -0.032 0.000 1.404 208 I HN 0.180 nan 8.210 nan 0.000 0.544 209 P HA 0.019 nan 4.420 nan 0.000 0.267 209 P C 0.050 177.317 177.300 -0.056 0.000 1.205 209 P CA -0.073 63.031 63.100 0.007 0.000 0.765 209 P CB 0.691 32.206 31.700 -0.308 0.000 0.828 210 G N 4.763 113.591 108.800 0.046 0.000 2.327 210 G HA2 0.429 4.381 3.960 -0.014 0.000 0.302 210 G HA3 0.429 4.381 3.960 -0.014 0.000 0.302 210 G C -0.229 174.570 174.900 -0.169 0.000 1.113 210 G CA -0.432 44.602 45.100 -0.110 0.000 0.921 210 G HN 0.395 nan 8.290 nan 0.000 0.425 211 I N 3.227 123.561 120.570 -0.393 0.000 2.321 211 I HA 0.223 4.385 4.170 -0.014 0.000 0.291 211 I C -0.420 175.713 176.117 0.027 0.000 0.998 211 I CA -0.973 60.170 61.300 -0.262 0.000 1.227 211 I CB 1.483 39.242 38.000 -0.401 0.000 1.368 211 I HN 0.249 nan 8.210 nan 0.000 0.466 212 L N 10.123 131.415 121.223 0.115 0.000 2.283 212 L HA 0.565 4.897 4.340 -0.014 0.000 0.281 212 L C -2.472 174.509 176.870 0.184 0.000 1.033 212 L CA -1.555 53.387 54.840 0.170 0.000 0.848 212 L CB 0.999 42.990 42.059 -0.113 0.000 1.226 212 L HN 0.255 nan 8.230 nan 0.000 0.429 213 P HA 0.148 nan 4.420 nan 0.000 0.276 213 P C -0.966 176.420 177.300 0.144 0.000 1.253 213 P CA -0.100 63.116 63.100 0.193 0.000 0.766 213 P CB 0.965 32.771 31.700 0.176 0.000 0.845 214 V N 3.450 123.452 119.914 0.146 0.000 2.406 214 V HA 0.158 4.269 4.120 -0.014 0.000 0.272 214 V C 1.258 177.406 176.094 0.089 0.000 1.043 214 V CA 0.482 62.809 62.300 0.045 0.000 0.915 214 V CB 0.903 32.663 31.823 -0.104 0.000 0.988 214 V HN 0.697 nan 8.190 nan 0.000 0.466 215 S N 2.617 118.337 115.700 0.033 0.000 2.575 215 S HA 0.171 4.632 4.470 -0.014 0.000 0.230 215 S C 0.649 175.258 174.600 0.016 0.000 1.062 215 S CA -0.189 58.052 58.200 0.067 0.000 0.913 215 S CB 0.170 63.402 63.200 0.053 0.000 0.837 215 S HN 0.593 nan 8.310 nan 0.000 0.487 216 N N 0.675 119.328 118.700 -0.078 0.000 2.626 216 N HA 0.328 5.060 4.740 -0.014 0.000 0.249 216 N C -0.253 175.107 175.510 -0.250 0.000 1.021 216 N CA -0.772 52.202 53.050 -0.126 0.000 0.886 216 N CB 0.719 39.122 38.487 -0.140 0.000 1.149 216 N HN 0.151 nan 8.380 nan 0.000 0.517 217 F N 4.219 123.881 119.950 -0.479 0.000 2.134 217 F HA 0.006 4.524 4.527 -0.015 0.000 0.299 217 F C 1.740 177.283 175.800 -0.428 0.000 1.097 217 F CA 1.544 59.141 58.000 -0.672 0.000 1.264 217 F CB 0.267 38.773 39.000 -0.822 0.000 1.001 217 F HN 0.426 nan 8.300 nan 0.000 0.479 218 K N -0.142 120.062 120.400 -0.327 0.000 2.009 218 K HA -0.299 4.013 4.320 -0.014 0.000 0.210 218 K C 2.197 178.527 176.600 -0.451 0.000 1.049 218 K CA 2.033 58.105 56.287 -0.359 0.000 0.929 218 K CB -0.583 31.808 32.500 -0.182 0.000 0.714 218 K HN 0.414 nan 8.250 nan 0.000 0.440 219 Q N 0.559 120.094 119.800 -0.442 0.000 2.084 219 Q HA -0.178 4.153 4.340 -0.014 0.000 0.202 219 Q C 2.029 177.466 176.000 -0.938 0.000 0.978 219 Q CA 1.585 57.014 55.803 -0.622 0.000 0.844 219 Q CB -0.101 28.303 28.738 -0.558 0.000 0.898 219 Q HN 0.352 nan 8.270 nan 0.000 0.426 220 A N 1.177 123.543 122.820 -0.756 0.000 1.898 220 A HA -0.195 4.116 4.320 -0.014 0.000 0.216 220 A C 2.029 179.335 177.584 -0.463 0.000 1.181 220 A CA 1.623 53.277 52.037 -0.639 0.000 0.620 220 A CB -0.540 18.166 19.000 -0.490 0.000 0.819 220 A HN 0.389 nan 8.150 nan 0.000 0.442 221 K N -0.065 119.944 120.400 -0.652 0.000 2.209 221 K HA -0.164 4.147 4.320 -0.014 0.000 0.204 221 K C 2.061 178.506 176.600 -0.258 0.000 1.048 221 K CA 1.616 57.591 56.287 -0.521 0.000 0.940 221 K CB -0.122 31.890 32.500 -0.813 0.000 0.729 221 K HN 0.500 nan 8.250 nan 0.000 0.451 222 K N 0.158 120.381 120.400 -0.295 0.000 2.001 222 K HA -0.106 4.206 4.320 -0.014 0.000 0.208 222 K C 1.863 178.514 176.600 0.085 0.000 1.048 222 K CA 1.386 57.590 56.287 -0.140 0.000 0.932 222 K CB -0.228 32.147 32.500 -0.208 0.000 0.715 222 K HN 0.134 nan 8.250 nan 0.000 0.437 223 F N 1.032 120.973 119.950 -0.014 0.000 2.091 223 F HA -0.278 4.240 4.527 -0.016 0.000 0.299 223 F C 2.613 178.520 175.800 0.180 0.000 1.103 223 F CA 0.419 58.477 58.000 0.098 0.000 1.228 223 F CB -0.349 38.752 39.000 0.169 0.000 0.984 223 F HN 0.246 nan 8.300 nan 0.000 0.477 224 A N 0.322 123.421 122.820 0.464 0.000 1.892 224 A HA -0.245 4.066 4.320 -0.014 0.000 0.218 224 A C 1.729 179.387 177.584 0.125 0.000 1.188 224 A CA 2.201 54.436 52.037 0.331 0.000 0.631 224 A CB -0.872 18.318 19.000 0.316 0.000 0.822 224 A HN 0.314 nan 8.150 nan 0.000 0.447 225 D N -0.830 119.615 120.400 0.076 0.000 2.350 225 D HA -0.039 4.592 4.640 -0.014 0.000 0.216 225 D C 1.671 177.982 176.300 0.019 0.000 0.968 225 D CA 0.970 54.986 54.000 0.026 0.000 0.894 225 D CB -0.130 40.669 40.800 -0.002 0.000 0.909 225 D HN 0.552 nan 8.370 nan 0.000 0.520 226 M N -0.568 119.058 119.600 0.044 0.000 2.492 226 M HA -0.001 4.471 4.480 -0.014 0.000 0.255 226 M C 1.445 177.719 176.300 -0.042 0.000 1.139 226 M CA 0.675 55.984 55.300 0.014 0.000 1.096 226 M CB 0.584 33.215 32.600 0.052 0.000 1.360 226 M HN -0.073 nan 8.290 nan 0.000 0.480 227 T N -3.944 110.579 114.554 -0.052 0.000 3.040 227 T HA 0.188 4.529 4.350 -0.014 0.000 0.266 227 T C 0.694 175.299 174.700 -0.157 0.000 1.005 227 T CA -0.304 61.709 62.100 -0.145 0.000 0.906 227 T CB 0.021 68.774 68.868 -0.191 0.000 1.082 227 T HN 0.367 nan 8.240 nan 0.000 0.531 228 N N 0.580 119.224 118.700 -0.094 0.000 2.776 228 N HA -0.141 4.590 4.740 -0.014 0.000 0.250 228 N C -0.644 174.831 175.510 -0.057 0.000 1.112 228 N CA 0.412 53.420 53.050 -0.071 0.000 0.733 228 N CB -1.671 36.757 38.487 -0.098 0.000 1.097 228 N HN 0.441 nan 8.380 nan 0.000 0.558 229 V N 1.506 121.387 119.914 -0.055 0.000 2.465 229 V HA 0.282 4.394 4.120 -0.014 0.000 0.279 229 V C 1.182 177.340 176.094 0.106 0.000 1.045 229 V CA -0.481 61.800 62.300 -0.031 0.000 0.938 229 V CB 1.492 33.206 31.823 -0.182 0.000 0.986 229 V HN 0.196 nan 8.190 nan 0.000 0.467 230 R N 4.683 125.263 120.500 0.134 0.000 2.390 230 R HA 0.381 4.713 4.340 -0.014 0.000 0.291 230 R C -0.897 175.558 176.300 0.259 0.000 1.070 230 R CA -0.590 55.607 56.100 0.162 0.000 1.014 230 R CB 0.594 30.975 30.300 0.135 0.000 1.007 230 R HN 0.531 nan 8.270 nan 0.000 0.466 231 I N 7.060 127.740 120.570 0.184 0.000 2.337 231 I HA 0.282 4.444 4.170 -0.014 0.000 0.285 231 I C -1.991 174.131 176.117 0.008 0.000 1.041 231 I CA -2.829 58.553 61.300 0.135 0.000 1.199 231 I CB 0.761 38.806 38.000 0.076 0.000 1.370 231 I HN 0.511 nan 8.210 nan 0.000 0.470 232 P HA 0.019 nan 4.420 nan 0.000 0.266 232 P C 0.884 178.008 177.300 -0.293 0.000 1.186 232 P CA 0.154 63.153 63.100 -0.169 0.000 0.767 232 P CB 0.932 32.459 31.700 -0.288 0.000 0.820 233 A N 4.356 127.133 122.820 -0.072 0.000 1.883 233 A HA -0.182 4.130 4.320 -0.014 0.000 0.217 233 A C 1.935 179.496 177.584 -0.039 0.000 1.186 233 A CA 1.802 53.831 52.037 -0.013 0.000 0.624 233 A CB -1.645 17.405 19.000 0.084 0.000 0.822 233 A HN 0.871 nan 8.150 nan 0.000 0.444 234 W N -0.854 120.479 121.300 0.055 0.000 2.350 234 W HA -0.169 4.482 4.660 -0.015 0.000 0.289 234 W C 1.892 178.414 176.519 0.005 0.000 1.215 234 W CA 1.338 58.698 57.345 0.025 0.000 1.236 234 W CB -0.928 28.551 29.460 0.033 0.000 1.130 234 W HN 0.397 nan 8.180 nan 0.000 0.541 235 M N 1.819 120.846 119.600 -0.955 0.000 2.156 235 M HA 0.001 4.472 4.480 -0.014 0.000 0.264 235 M C 2.567 178.656 176.300 -0.352 0.000 1.067 235 M CA 2.287 57.083 55.300 -0.840 0.000 1.131 235 M CB -0.373 31.560 32.600 -1.111 0.000 1.368 235 M HN -0.023 nan 8.290 nan 0.000 0.416 236 A N 0.283 122.956 122.820 -0.246 0.000 1.902 236 A HA -0.226 4.086 4.320 -0.014 0.000 0.217 236 A C 1.917 179.392 177.584 -0.181 0.000 1.181 236 A CA 1.832 53.786 52.037 -0.138 0.000 0.623 236 A CB -0.802 18.216 19.000 0.030 0.000 0.818 236 A HN 0.706 nan 8.150 nan 0.000 0.443 237 Q N -1.857 117.882 119.800 -0.102 0.000 2.119 237 Q HA -0.142 4.189 4.340 -0.014 0.000 0.201 237 Q C 2.039 177.969 176.000 -0.116 0.000 0.972 237 Q CA 1.545 57.309 55.803 -0.065 0.000 0.847 237 Q CB -0.250 28.492 28.738 0.007 0.000 0.903 237 Q HN 0.612 nan 8.270 nan 0.000 0.433 238 M N -0.570 118.940 119.600 -0.150 0.000 2.296 238 M HA -0.079 4.392 4.480 -0.014 0.000 0.265 238 M C 0.738 176.743 176.300 -0.492 0.000 1.064 238 M CA 1.570 56.714 55.300 -0.260 0.000 1.109 238 M CB 0.130 32.594 32.600 -0.226 0.000 1.396 238 M HN 0.103 nan 8.290 nan 0.000 0.430 239 F N -1.092 118.572 119.950 -0.476 0.000 2.721 239 F HA 0.185 4.703 4.527 -0.015 0.000 0.301 239 F C 0.457 176.014 175.800 -0.405 0.000 1.096 239 F CA -0.625 57.030 58.000 -0.575 0.000 1.308 239 F CB -0.120 38.136 39.000 -1.240 0.000 1.086 239 F HN -0.007 nan 8.300 nan 0.000 0.587 240 D N 0.018 120.319 120.400 -0.166 0.000 2.493 240 D HA 0.305 4.936 4.640 -0.014 0.000 0.240 240 D C 1.197 177.469 176.300 -0.047 0.000 1.142 240 D CA 1.614 55.569 54.000 -0.075 0.000 0.872 240 D CB 0.616 41.382 40.800 -0.056 0.000 1.173 240 D HN 0.399 nan 8.370 nan 0.000 0.467 241 G N 2.889 111.682 108.800 -0.011 0.000 2.159 241 G HA2 -0.243 3.708 3.960 -0.014 0.000 0.256 241 G HA3 -0.243 3.708 3.960 -0.014 0.000 0.256 241 G C 0.794 175.694 174.900 -0.000 0.000 0.977 241 G CA 0.366 45.462 45.100 -0.007 0.000 0.652 241 G HN 0.526 nan 8.290 nan 0.000 0.531 242 L N 0.214 121.446 121.223 0.016 0.000 2.769 242 L HA 0.242 4.573 4.340 -0.014 0.000 0.240 242 L C 1.742 178.647 176.870 0.058 0.000 1.163 242 L CA 0.101 54.962 54.840 0.035 0.000 0.962 242 L CB 0.198 42.287 42.059 0.051 0.000 1.258 242 L HN -0.022 nan 8.230 nan 0.000 0.513 243 D N 0.899 121.331 120.400 0.054 0.000 2.172 243 D HA -0.204 4.427 4.640 -0.014 0.000 0.196 243 D C 0.843 177.162 176.300 0.031 0.000 0.999 243 D CA 1.474 55.503 54.000 0.048 0.000 0.856 243 D CB 0.060 40.882 40.800 0.037 0.000 0.934 243 D HN 0.253 nan 8.370 nan 0.000 0.453 244 D N -0.171 120.243 120.400 0.023 0.000 2.643 244 D HA 0.050 4.682 4.640 -0.014 0.000 0.244 244 D C -0.399 175.909 176.300 0.014 0.000 1.257 244 D CA 0.031 54.040 54.000 0.015 0.000 0.831 244 D CB 0.447 41.252 40.800 0.009 0.000 1.043 244 D HN 0.065 nan 8.370 nan 0.000 0.488 245 D N 0.453 120.865 120.400 0.021 0.000 2.468 245 D HA 0.263 4.895 4.640 -0.014 0.000 0.272 245 D C 1.106 177.423 176.300 0.028 0.000 1.221 245 D CA -0.554 53.456 54.000 0.017 0.000 0.860 245 D CB 0.690 41.495 40.800 0.008 0.000 1.190 245 D HN -0.045 nan 8.370 nan 0.000 0.509 246 A N 2.114 124.950 122.820 0.026 0.000 1.978 246 A HA -0.191 4.120 4.320 -0.014 0.000 0.220 246 A C 1.796 179.399 177.584 0.032 0.000 1.170 246 A CA 1.399 53.456 52.037 0.033 0.000 0.636 246 A CB -0.067 18.946 19.000 0.022 0.000 0.810 246 A HN 0.396 nan 8.150 nan 0.000 0.448 247 E N -0.333 119.877 120.200 0.017 0.000 2.031 247 E HA -0.102 4.239 4.350 -0.014 0.000 0.193 247 E C 2.067 178.672 176.600 0.008 0.000 0.994 247 E CA 1.893 58.299 56.400 0.010 0.000 0.800 247 E CB -0.971 28.729 29.700 0.001 0.000 0.752 247 E HN 0.534 nan 8.360 nan 0.000 0.447 248 T N 0.829 115.383 114.554 0.000 0.000 2.821 248 T HA -0.076 4.265 4.350 -0.014 0.000 0.267 248 T C 1.754 176.443 174.700 -0.018 0.000 1.046 248 T CA 1.020 63.108 62.100 -0.021 0.000 1.139 248 T CB -0.122 68.724 68.868 -0.036 0.000 0.871 248 T HN 0.088 nan 8.240 nan 0.000 0.454 249 R N 0.963 121.488 120.500 0.043 0.000 2.083 249 R HA -0.082 4.249 4.340 -0.014 0.000 0.237 249 R C 2.570 178.963 176.300 0.154 0.000 1.137 249 R CA 1.397 57.590 56.100 0.155 0.000 0.951 249 R CB -0.232 30.203 30.300 0.225 0.000 0.851 249 R HN 0.341 nan 8.270 nan 0.000 0.434 250 K N 1.057 121.513 120.400 0.092 0.000 2.057 250 K HA -0.115 4.196 4.320 -0.014 0.000 0.207 250 K C 2.107 178.738 176.600 0.051 0.000 1.049 250 K CA 1.099 57.432 56.287 0.077 0.000 0.931 250 K CB -0.020 32.508 32.500 0.047 0.000 0.714 250 K HN 0.105 nan 8.250 nan 0.000 0.440 251 L N 0.359 121.591 121.223 0.016 0.000 2.056 251 L HA -0.154 4.177 4.340 -0.014 0.000 0.207 251 L C 2.380 179.236 176.870 -0.023 0.000 1.078 251 L CA 0.735 55.573 54.840 -0.004 0.000 0.749 251 L CB -0.367 41.680 42.059 -0.020 0.000 0.901 251 L HN 0.025 nan 8.230 nan 0.000 0.433 252 V N 0.268 120.134 119.914 -0.079 0.000 2.343 252 V HA -0.193 3.918 4.120 -0.014 0.000 0.247 252 V C 2.594 178.636 176.094 -0.086 0.000 1.051 252 V CA 2.026 64.217 62.300 -0.182 0.000 1.036 252 V CB -1.112 30.430 31.823 -0.468 0.000 0.654 252 V HN 0.566 nan 8.190 nan 0.000 0.451 253 G N -0.612 108.230 108.800 0.070 0.000 2.408 253 G HA2 -0.153 3.798 3.960 -0.014 0.000 0.217 253 G HA3 -0.153 3.798 3.960 -0.014 0.000 0.217 253 G C 1.763 176.759 174.900 0.160 0.000 1.150 253 G CA 0.934 46.184 45.100 0.249 0.000 0.776 253 G HN 0.591 nan 8.290 nan 0.000 0.542 254 A N 1.245 124.127 122.820 0.104 0.000 1.902 254 A HA -0.117 4.194 4.320 -0.014 0.000 0.217 254 A C 2.143 179.773 177.584 0.077 0.000 1.181 254 A CA 2.116 54.203 52.037 0.084 0.000 0.623 254 A CB -0.621 18.411 19.000 0.054 0.000 0.818 254 A HN 0.456 nan 8.150 nan 0.000 0.443 255 N N 0.196 118.929 118.700 0.055 0.000 2.069 255 N HA -0.131 4.601 4.740 -0.014 0.000 0.191 255 N C 1.485 177.045 175.510 0.083 0.000 1.031 255 N CA 2.032 55.109 53.050 0.046 0.000 0.852 255 N CB -0.403 38.091 38.487 0.011 0.000 1.018 255 N HN 0.504 nan 8.380 nan 0.000 0.423 256 I N 0.155 120.803 120.570 0.129 0.000 2.163 256 I HA -0.262 3.899 4.170 -0.014 0.000 0.243 256 I C 2.283 178.530 176.117 0.218 0.000 1.085 256 I CA 1.286 62.719 61.300 0.222 0.000 1.347 256 I CB -0.420 37.768 38.000 0.313 0.000 1.044 256 I HN 0.252 nan 8.210 nan 0.000 0.408 257 A N 0.427 123.364 122.820 0.194 0.000 1.930 257 A HA -0.182 4.129 4.320 -0.014 0.000 0.217 257 A C 2.329 179.982 177.584 0.115 0.000 1.175 257 A CA 1.271 53.412 52.037 0.173 0.000 0.627 257 A CB -0.367 18.740 19.000 0.179 0.000 0.815 257 A HN 0.260 nan 8.150 nan 0.000 0.443 258 M N 0.166 119.819 119.600 0.089 0.000 2.065 258 M HA -0.148 4.323 4.480 -0.014 0.000 0.259 258 M C 1.533 177.860 176.300 0.044 0.000 1.069 258 M CA 1.645 56.975 55.300 0.049 0.000 1.110 258 M CB -1.682 30.942 32.600 0.041 0.000 1.328 258 M HN 0.317 nan 8.290 nan 0.000 0.405 259 D N -0.140 120.296 120.400 0.060 0.000 2.144 259 D HA -0.139 4.493 4.640 -0.014 0.000 0.199 259 D C 2.030 178.378 176.300 0.080 0.000 0.984 259 D CA 0.981 55.012 54.000 0.053 0.000 0.834 259 D CB -0.242 40.579 40.800 0.036 0.000 0.955 259 D HN 0.336 nan 8.370 nan 0.000 0.465 260 M N 0.562 120.233 119.600 0.118 0.000 2.067 260 M HA -0.165 4.306 4.480 -0.014 0.000 0.260 260 M C 2.181 178.560 176.300 0.132 0.000 1.069 260 M CA 1.363 56.754 55.300 0.152 0.000 1.117 260 M CB 0.067 32.772 32.600 0.174 0.000 1.334 260 M HN 0.028 nan 8.290 nan 0.000 0.407 261 V N -1.590 118.362 119.914 0.063 0.000 2.626 261 V HA -0.217 3.895 4.120 -0.014 0.000 0.252 261 V C 2.062 178.175 176.094 0.031 0.000 1.067 261 V CA 2.119 64.409 62.300 -0.017 0.000 1.081 261 V CB -1.244 30.363 31.823 -0.360 0.000 0.686 261 V HN 0.532 nan 8.190 nan 0.000 0.468 262 K N 0.579 120.997 120.400 0.031 0.000 2.025 262 K HA -0.035 4.277 4.320 -0.014 0.000 0.207 262 K C 2.087 178.736 176.600 0.082 0.000 1.049 262 K CA 2.087 58.399 56.287 0.041 0.000 0.933 262 K CB -0.316 32.199 32.500 0.026 0.000 0.714 262 K HN 0.548 nan 8.250 nan 0.000 0.438 263 I N 1.079 121.707 120.570 0.097 0.000 2.252 263 I HA -0.282 3.879 4.170 -0.014 0.000 0.245 263 I C 2.171 178.376 176.117 0.147 0.000 1.102 263 I CA 1.033 62.398 61.300 0.109 0.000 1.385 263 I CB -0.225 37.843 38.000 0.113 0.000 1.064 263 I HN 0.195 nan 8.210 nan 0.000 0.414 264 L N -0.143 121.198 121.223 0.197 0.000 2.042 264 L HA -0.242 4.090 4.340 -0.014 0.000 0.210 264 L C 2.766 179.778 176.870 0.237 0.000 1.076 264 L CA 1.482 56.461 54.840 0.231 0.000 0.749 264 L CB -0.630 41.614 42.059 0.309 0.000 0.893 264 L HN 0.250 nan 8.230 nan 0.000 0.432 265 S N -0.077 115.798 115.700 0.292 0.000 2.370 265 S HA -0.241 4.221 4.470 -0.014 0.000 0.226 265 S C 2.430 177.114 174.600 0.140 0.000 1.033 265 S CA 1.706 60.055 58.200 0.248 0.000 1.011 265 S CB -0.146 63.172 63.200 0.197 0.000 0.852 265 S HN 0.467 nan 8.310 nan 0.000 0.457 266 R N 0.979 121.547 120.500 0.114 0.000 2.189 266 R HA 0.162 4.493 4.340 -0.014 0.000 0.223 266 R C 1.790 178.137 176.300 0.077 0.000 1.092 266 R CA 1.455 57.603 56.100 0.080 0.000 0.989 266 R CB -1.036 29.304 30.300 0.067 0.000 0.876 266 R HN 0.528 nan 8.270 nan 0.000 0.457 267 E N -0.890 119.368 120.200 0.097 0.000 2.489 267 E HA 0.108 4.450 4.350 -0.014 0.000 0.193 267 E C 1.020 177.664 176.600 0.073 0.000 1.057 267 E CA 0.589 57.042 56.400 0.088 0.000 0.866 267 E CB 0.635 30.407 29.700 0.121 0.000 0.916 267 E HN 0.714 nan 8.360 nan 0.000 0.500 268 G N 0.583 109.426 108.800 0.071 0.000 2.218 268 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.216 268 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.216 268 G C 0.474 175.395 174.900 0.034 0.000 0.994 268 G CA 0.134 45.263 45.100 0.049 0.000 0.637 268 G HN 0.154 nan 8.290 nan 0.000 0.505 269 V N 1.233 121.165 119.914 0.031 0.000 2.493 269 V HA 0.473 4.585 4.120 -0.014 0.000 0.292 269 V C 1.340 177.380 176.094 -0.091 0.000 1.016 269 V CA 1.982 64.226 62.300 -0.093 0.000 1.097 269 V CB 0.765 32.450 31.823 -0.231 0.000 0.947 269 V HN 0.837 nan 8.190 nan 0.000 0.479 270 K N 2.831 123.162 120.400 -0.114 0.000 2.438 270 K HA 0.268 4.580 4.320 -0.014 0.000 0.205 270 K C 0.153 176.728 176.600 -0.042 0.000 1.033 270 K CA -0.002 56.284 56.287 -0.002 0.000 1.089 270 K CB 0.187 32.702 32.500 0.025 0.000 0.857 270 K HN 0.764 nan 8.250 nan 0.000 0.522 271 D N -0.599 119.624 120.400 -0.294 0.000 2.787 271 D HA 0.573 5.204 4.640 -0.014 0.000 0.246 271 D C -1.436 174.527 176.300 -0.562 0.000 1.150 271 D CA -0.423 53.440 54.000 -0.228 0.000 0.864 271 D CB 1.611 42.333 40.800 -0.129 0.000 1.481 271 D HN 0.143 nan 8.370 nan 0.000 0.509 272 F N 0.664 120.532 119.950 -0.136 0.000 2.569 272 F HA 0.226 4.745 4.527 -0.015 0.000 0.312 272 F C -0.078 175.454 175.800 -0.446 0.000 1.109 272 F CA -0.864 56.937 58.000 -0.332 0.000 0.919 272 F CB 1.928 40.678 39.000 -0.417 0.000 1.211 272 F HN 0.286 nan 8.300 nan 0.000 0.446 273 H N 2.741 121.502 119.070 -0.515 0.000 2.511 273 H HA 0.565 5.112 4.556 -0.014 0.000 0.328 273 H C -1.632 173.228 175.328 -0.781 0.000 1.044 273 H CA -1.075 54.642 56.048 -0.553 0.000 1.212 273 H CB 0.689 30.204 29.762 -0.411 0.000 1.428 273 H HN 0.377 nan 8.280 nan 0.000 0.483 274 F N 4.794 124.308 119.950 -0.728 0.000 2.415 274 F HA 0.219 4.740 4.527 -0.011 0.000 0.348 274 F C -0.610 174.850 175.800 -0.566 0.000 1.119 274 F CA -0.737 56.967 58.000 -0.494 0.000 1.069 274 F CB 0.715 39.653 39.000 -0.102 0.000 1.124 274 F HN 0.545 nan 8.300 nan 0.000 0.472 275 Y N 1.773 122.045 120.300 -0.046 0.000 2.636 275 Y HA 0.118 4.659 4.550 -0.015 0.000 0.341 275 Y C 1.788 177.710 175.900 0.037 0.000 1.169 275 Y CA -0.848 57.236 58.100 -0.027 0.000 1.498 275 Y CB -0.106 38.379 38.460 0.041 0.000 1.362 275 Y HN 0.702 nan 8.280 nan 0.000 0.494 276 T N -1.778 112.823 114.554 0.077 0.000 2.995 276 T HA -0.116 4.225 4.350 -0.014 0.000 0.269 276 T C 1.094 175.868 174.700 0.123 0.000 1.091 276 T CA 0.531 62.659 62.100 0.046 0.000 1.128 276 T CB -0.363 68.426 68.868 -0.131 0.000 0.891 276 T HN 0.675 nan 8.240 nan 0.000 0.492 277 L N 0.701 122.055 121.223 0.218 0.000 3.717 277 L HA -0.270 4.062 4.340 -0.014 0.000 0.414 277 L C 0.288 177.297 176.870 0.232 0.000 1.228 277 L CA 0.372 55.460 54.840 0.414 0.000 0.918 277 L CB -2.578 39.693 42.059 0.353 0.000 1.865 277 L HN 0.425 nan 8.230 nan 0.000 0.922 278 N N -1.508 117.211 118.700 0.032 0.000 2.863 278 N HA -0.162 4.569 4.740 -0.014 0.000 0.245 278 N C 0.108 175.616 175.510 -0.003 0.000 1.001 278 N CA 1.432 54.451 53.050 -0.052 0.000 0.901 278 N CB -0.435 37.768 38.487 -0.473 0.000 1.124 278 N HN 0.470 nan 8.380 nan 0.000 0.582 279 R N 0.033 120.553 120.500 0.034 0.000 2.460 279 R HA 0.681 5.012 4.340 -0.014 0.000 0.303 279 R C 1.044 177.335 176.300 -0.015 0.000 0.968 279 R CA 0.140 56.246 56.100 0.009 0.000 0.889 279 R CB 1.231 31.549 30.300 0.031 0.000 1.123 279 R HN 0.112 nan 8.270 nan 0.000 0.455 280 A N 2.269 125.059 122.820 -0.049 0.000 2.063 280 A HA 0.061 4.372 4.320 -0.014 0.000 0.211 280 A C 2.057 179.604 177.584 -0.063 0.000 1.177 280 A CA 1.034 53.018 52.037 -0.088 0.000 0.759 280 A CB -0.301 18.628 19.000 -0.118 0.000 0.857 280 A HN 0.778 nan 8.150 nan 0.000 0.468 281 E N 0.505 120.669 120.200 -0.061 0.000 2.072 281 E HA -0.346 3.995 4.350 -0.014 0.000 0.218 281 E C 1.942 178.547 176.600 0.008 0.000 1.051 281 E CA 2.321 58.696 56.400 -0.042 0.000 0.880 281 E CB -0.996 28.682 29.700 -0.038 0.000 0.783 281 E HN 0.689 nan 8.360 nan 0.000 0.473 282 M N 0.184 119.789 119.600 0.008 0.000 2.067 282 M HA -0.107 4.364 4.480 -0.014 0.000 0.260 282 M C 2.796 179.082 176.300 -0.024 0.000 1.069 282 M CA 1.981 57.292 55.300 0.018 0.000 1.117 282 M CB -0.194 32.434 32.600 0.046 0.000 1.334 282 M HN 0.336 nan 8.290 nan 0.000 0.407 283 S N -0.384 115.269 115.700 -0.078 0.000 2.370 283 S HA -0.205 4.257 4.470 -0.014 0.000 0.226 283 S C 1.741 176.163 174.600 -0.297 0.000 1.033 283 S CA 1.376 59.404 58.200 -0.287 0.000 1.011 283 S CB -0.560 62.477 63.200 -0.271 0.000 0.852 283 S HN 0.432 nan 8.310 nan 0.000 0.457 284 Y N 2.052 122.197 120.300 -0.258 0.000 2.181 284 Y HA -0.182 4.361 4.550 -0.012 0.000 0.288 284 Y C 2.406 178.240 175.900 -0.110 0.000 1.146 284 Y CA 1.231 59.217 58.100 -0.189 0.000 1.164 284 Y CB -0.591 37.773 38.460 -0.161 0.000 0.982 284 Y HN 0.238 nan 8.280 nan 0.000 0.515 285 A N 0.133 123.007 122.820 0.090 0.000 1.898 285 A HA -0.136 4.175 4.320 -0.014 0.000 0.216 285 A C 2.211 179.794 177.584 -0.001 0.000 1.181 285 A CA 1.803 53.879 52.037 0.064 0.000 0.620 285 A CB -1.053 17.982 19.000 0.059 0.000 0.819 285 A HN 0.559 nan 8.150 nan 0.000 0.442 286 I N -0.599 119.928 120.570 -0.072 0.000 2.226 286 I HA -0.318 3.843 4.170 -0.014 0.000 0.245 286 I C 2.461 178.486 176.117 -0.152 0.000 1.100 286 I CA 1.037 62.285 61.300 -0.087 0.000 1.374 286 I CB -0.511 37.452 38.000 -0.063 0.000 1.057 286 I HN 0.364 nan 8.210 nan 0.000 0.413 287 C N -0.130 119.009 119.300 -0.269 0.000 2.429 287 C HA -0.214 4.237 4.460 -0.014 0.000 0.277 287 C C 2.832 177.717 174.990 -0.174 0.000 1.262 287 C CA 1.278 60.154 59.018 -0.237 0.000 1.733 287 C CB -1.334 26.250 27.740 -0.261 0.000 2.010 287 C HN 0.561 nan 8.230 nan 0.000 0.483 288 H N 1.521 120.435 119.070 -0.260 0.000 2.353 288 H HA -0.172 4.375 4.556 -0.015 0.000 0.298 288 H C 2.288 177.548 175.328 -0.114 0.000 1.103 288 H CA 2.572 58.502 56.048 -0.196 0.000 1.293 288 H CB -0.276 29.393 29.762 -0.156 0.000 1.372 288 H HN 0.560 nan 8.280 nan 0.000 0.501 289 T N -1.961 112.532 114.554 -0.102 0.000 3.072 289 T HA -0.043 4.299 4.350 -0.014 0.000 0.266 289 T C 1.729 176.341 174.700 -0.145 0.000 1.127 289 T CA 1.003 63.030 62.100 -0.122 0.000 1.107 289 T CB -0.286 68.564 68.868 -0.031 0.000 0.910 289 T HN 0.350 nan 8.240 nan 0.000 0.513 290 L N 0.478 121.608 121.223 -0.155 0.000 2.628 290 L HA 0.408 4.739 4.340 -0.014 0.000 0.229 290 L C 1.995 178.799 176.870 -0.111 0.000 1.137 290 L CA 0.316 55.078 54.840 -0.129 0.000 0.909 290 L CB -0.278 41.687 42.059 -0.157 0.000 1.137 290 L HN 0.581 nan 8.230 nan 0.000 0.470 291 G N -0.069 108.627 108.800 -0.173 0.000 2.179 291 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.260 291 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.260 291 G C 0.323 175.150 174.900 -0.122 0.000 0.977 291 G CA 0.129 45.135 45.100 -0.156 0.000 0.641 291 G HN 0.116 nan 8.290 nan 0.000 0.533 292 V N 2.098 121.942 119.914 -0.118 0.000 2.352 292 V HA 0.532 4.643 4.120 -0.014 0.000 0.253 292 V C 0.828 176.850 176.094 -0.121 0.000 1.083 292 V CA 0.195 62.446 62.300 -0.082 0.000 0.993 292 V CB 0.094 31.883 31.823 -0.057 0.000 1.111 292 V HN 0.466 nan 8.190 nan 0.000 0.490 293 R N 4.878 125.331 120.500 -0.078 0.000 2.867 293 R HA 0.642 4.973 4.340 -0.014 0.000 0.268 293 R C -2.465 173.833 176.300 -0.002 0.000 1.014 293 R CA -1.657 54.410 56.100 -0.054 0.000 0.946 293 R CB 1.634 31.934 30.300 -0.000 0.000 1.208 293 R HN 0.430 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.140 63.100 0.067 0.000 0.800 294 P CB 0.000 31.769 31.700 0.115 0.000 0.726