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 1f2e_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLFISPGAC SLAPHIALRE TGADFEAVKV DLAVRKTEAG EDFLTVNPSG DATA SEQUENCE KVPALTLDSG ETLTENPAIL LYIADQNPAS GLAPAEGSLD RYRLLSRLSF DATA SEQUENCE LGSEFHKAFV PLFAPATSDE AKAAAAESVK NHLAALDKEL AGRDHYAGNA DATA SEQUENCE FSVADIYLYV MLGWPAYVGI DMAAYPALGA YAGKIAQRPA VGAALKAEGL DATA SEQUENCE A 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 K N 3.549 124.000 120.400 0.085 0.000 2.206 2 K HA 0.658 4.978 4.320 -0.000 0.000 0.264 2 K C -1.255 175.354 176.600 0.016 0.000 0.967 2 K CA -0.886 55.392 56.287 -0.015 0.000 0.844 2 K CB 2.532 34.956 32.500 -0.127 0.000 1.099 2 K HN 0.559 nan 8.250 nan 0.000 0.441 3 L N 4.117 125.314 121.223 -0.043 0.000 2.294 3 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 3 L C -1.407 175.388 176.870 -0.125 0.000 1.015 3 L CA -0.237 54.611 54.840 0.014 0.000 0.831 3 L CB 0.252 42.314 42.059 0.005 0.000 1.217 3 L HN 0.428 nan 8.230 nan 0.000 0.420 4 F N 6.637 126.614 119.950 0.045 0.000 2.445 4 F HA 0.477 5.004 4.527 -0.000 0.000 0.359 4 F C 0.692 176.452 175.800 -0.067 0.000 1.101 4 F CA -0.129 57.870 58.000 -0.002 0.000 1.177 4 F CB 0.618 39.703 39.000 0.140 0.000 1.110 4 F HN 0.493 nan 8.300 nan 0.000 0.522 5 I N -0.779 119.773 120.570 -0.029 0.000 3.322 5 I HA 0.837 5.007 4.170 -0.000 0.000 0.313 5 I C -0.938 175.132 176.117 -0.078 0.000 1.129 5 I CA -0.866 60.413 61.300 -0.035 0.000 0.963 5 I CB 2.384 40.362 38.000 -0.037 0.000 1.273 5 I HN 0.373 nan 8.210 nan 0.000 0.473 6 S N 1.577 117.252 115.700 -0.042 0.000 2.603 6 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 6 S C -2.856 171.727 174.600 -0.029 0.000 1.168 6 S CA -0.955 57.208 58.200 -0.061 0.000 0.963 6 S CB 1.535 64.683 63.200 -0.088 0.000 1.078 6 S HN 0.512 nan 8.310 nan 0.000 0.477 7 P HA 0.129 nan 4.420 nan 0.000 0.255 7 P C 1.012 178.284 177.300 -0.047 0.000 1.151 7 P CA 1.904 64.995 63.100 -0.015 0.000 0.767 7 P CB -0.030 31.655 31.700 -0.024 0.000 0.736 8 G N 2.257 111.051 108.800 -0.010 0.000 2.245 8 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 8 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 8 G C 0.647 175.567 174.900 0.034 0.000 0.985 8 G CA 0.202 45.291 45.100 -0.019 0.000 0.625 8 G HN 0.850 nan 8.290 nan 0.000 0.536 9 A N -0.254 122.564 122.820 -0.003 0.000 2.281 9 A HA 0.451 4.771 4.320 -0.000 0.000 0.271 9 A C 2.291 180.013 177.584 0.230 0.000 1.196 9 A CA 1.106 53.167 52.037 0.040 0.000 0.807 9 A CB -0.451 18.538 19.000 -0.017 0.000 1.138 9 A HN 1.684 nan 8.150 nan 0.000 0.506 10 C N -1.059 118.429 119.300 0.313 0.000 2.409 10 C HA -0.051 4.409 4.460 -0.000 0.000 0.284 10 C C 2.515 177.618 174.990 0.188 0.000 1.354 10 C CA 0.860 60.058 59.018 0.301 0.000 1.787 10 C CB -2.237 25.683 27.740 0.301 0.000 1.900 10 C HN 0.940 nan 8.230 nan 0.000 0.520 11 S N 1.243 117.033 115.700 0.150 0.000 2.547 11 S HA -0.076 4.393 4.470 -0.000 0.000 0.235 11 S C 1.496 176.168 174.600 0.121 0.000 0.980 11 S CA 1.000 59.268 58.200 0.113 0.000 0.941 11 S CB -0.694 62.561 63.200 0.092 0.000 0.763 11 S HN 0.586 nan 8.310 nan 0.000 0.532 12 L N 1.558 122.858 121.223 0.128 0.000 2.275 12 L HA 0.241 4.581 4.340 -0.000 0.000 0.215 12 L C 2.377 179.323 176.870 0.127 0.000 1.119 12 L CA 1.116 56.038 54.840 0.138 0.000 0.790 12 L CB -1.121 40.991 42.059 0.088 0.000 0.919 12 L HN 0.340 nan 8.230 nan 0.000 0.443 13 A N 0.300 123.182 122.820 0.102 0.000 1.854 13 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 13 A C -0.003 177.600 177.584 0.033 0.000 1.192 13 A CA 1.453 53.539 52.037 0.082 0.000 0.611 13 A CB -1.846 17.197 19.000 0.071 0.000 0.832 13 A HN 0.433 nan 8.150 nan 0.000 0.442 14 P HA -0.105 nan 4.420 nan 0.000 0.221 14 P C 1.282 178.569 177.300 -0.022 0.000 1.150 14 P CA 1.323 64.404 63.100 -0.031 0.000 0.800 14 P CB -0.215 31.465 31.700 -0.034 0.000 0.787 15 H N -0.323 118.700 119.070 -0.077 0.000 2.293 15 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 15 H C 1.865 177.139 175.328 -0.090 0.000 1.082 15 H CA 1.093 57.086 56.048 -0.091 0.000 1.308 15 H CB -0.272 29.502 29.762 0.020 0.000 1.375 15 H HN -0.026 nan 8.280 nan 0.000 0.495 16 I N 0.699 121.307 120.570 0.063 0.000 2.226 16 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 16 I C 2.900 179.023 176.117 0.010 0.000 1.100 16 I CA 0.919 62.222 61.300 0.006 0.000 1.374 16 I CB -0.437 37.592 38.000 0.049 0.000 1.057 16 I HN 0.380 nan 8.210 nan 0.000 0.413 17 A N 0.959 123.778 122.820 -0.003 0.000 1.908 17 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 17 A C 2.319 179.859 177.584 -0.072 0.000 1.181 17 A CA 1.528 53.550 52.037 -0.025 0.000 0.627 17 A CB -0.871 18.100 19.000 -0.049 0.000 0.818 17 A HN 0.400 nan 8.150 nan 0.000 0.445 18 L N -1.393 119.722 121.223 -0.180 0.000 2.141 18 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 18 L C 2.822 179.588 176.870 -0.174 0.000 1.094 18 L CA 1.124 55.764 54.840 -0.334 0.000 0.763 18 L CB -0.309 41.185 42.059 -0.942 0.000 0.908 18 L HN 0.356 nan 8.230 nan 0.000 0.437 19 R N -0.698 119.763 120.500 -0.064 0.000 2.153 19 R HA -0.087 4.253 4.340 -0.000 0.000 0.218 19 R C 2.082 178.409 176.300 0.045 0.000 1.072 19 R CA 0.556 56.702 56.100 0.077 0.000 0.990 19 R CB 0.025 30.379 30.300 0.089 0.000 0.889 19 R HN 0.307 nan 8.270 nan 0.000 0.452 20 E N -0.090 120.126 120.200 0.026 0.000 2.072 20 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 20 E C 2.008 178.628 176.600 0.033 0.000 0.982 20 E CA 1.876 58.301 56.400 0.042 0.000 0.803 20 E CB -0.055 29.705 29.700 0.099 0.000 0.755 20 E HN 0.408 nan 8.360 nan 0.000 0.453 21 T N -2.931 111.634 114.554 0.018 0.000 2.985 21 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 21 T C 1.631 176.349 174.700 0.031 0.000 1.076 21 T CA 1.129 63.237 62.100 0.014 0.000 1.135 21 T CB 0.111 68.975 68.868 -0.008 0.000 0.890 21 T HN 0.256 nan 8.240 nan 0.000 0.480 22 G N 1.466 110.300 108.800 0.057 0.000 2.179 22 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 22 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 22 G C 0.368 175.337 174.900 0.115 0.000 0.977 22 G CA 0.094 45.248 45.100 0.089 0.000 0.641 22 G HN 1.202 nan 8.290 nan 0.000 0.533 23 A N -0.074 122.812 122.820 0.110 0.000 2.448 23 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 23 A C 0.394 178.128 177.584 0.250 0.000 1.080 23 A CA 0.378 52.493 52.037 0.129 0.000 0.779 23 A CB 0.291 19.342 19.000 0.085 0.000 1.026 23 A HN 0.297 nan 8.150 nan 0.000 0.499 24 D N 0.426 120.942 120.400 0.193 0.000 2.351 24 D HA 0.537 5.177 4.640 -0.000 0.000 0.251 24 D C -0.555 175.920 176.300 0.292 0.000 1.137 24 D CA 0.975 55.084 54.000 0.182 0.000 0.879 24 D CB 0.747 41.596 40.800 0.082 0.000 1.181 24 D HN 0.439 nan 8.370 nan 0.000 0.448 25 F N -1.197 118.754 119.950 0.002 0.000 2.725 25 F HA 0.358 4.885 4.527 -0.000 0.000 0.309 25 F C -1.334 174.438 175.800 -0.046 0.000 1.132 25 F CA -1.179 56.812 58.000 -0.015 0.000 0.957 25 F CB 1.291 40.285 39.000 -0.009 0.000 1.286 25 F HN 0.111 nan 8.300 nan 0.000 0.440 26 E N 2.051 122.146 120.200 -0.175 0.000 2.158 26 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 26 E C -1.261 175.220 176.600 -0.199 0.000 0.911 26 E CA -1.131 55.091 56.400 -0.297 0.000 0.767 26 E CB 1.799 31.388 29.700 -0.185 0.000 1.120 26 E HN 1.039 nan 8.360 nan 0.000 0.405 27 A N 4.309 126.969 122.820 -0.266 0.000 2.269 27 A HA 0.410 4.730 4.320 -0.000 0.000 0.302 27 A C -0.615 176.817 177.584 -0.254 0.000 1.266 27 A CA -0.549 51.371 52.037 -0.194 0.000 0.894 27 A CB 0.708 19.578 19.000 -0.218 0.000 1.147 27 A HN 0.404 nan 8.150 nan 0.000 0.537 28 V N 4.683 124.378 119.914 -0.364 0.000 2.347 28 V HA 0.205 4.325 4.120 -0.000 0.000 0.280 28 V C 0.295 176.238 176.094 -0.252 0.000 1.021 28 V CA -0.641 61.437 62.300 -0.369 0.000 0.847 28 V CB 1.198 32.616 31.823 -0.675 0.000 0.990 28 V HN 0.911 nan 8.190 nan 0.000 0.444 29 K N 3.204 123.515 120.400 -0.149 0.000 2.237 29 K HA 0.631 4.951 4.320 -0.000 0.000 0.270 29 K C -0.804 175.734 176.600 -0.103 0.000 1.015 29 K CA -0.353 55.870 56.287 -0.107 0.000 0.949 29 K CB 1.572 34.029 32.500 -0.070 0.000 0.976 29 K HN 0.438 nan 8.250 nan 0.000 0.472 30 V N 1.423 121.251 119.914 -0.144 0.000 2.789 30 V HA 0.095 4.215 4.120 -0.000 0.000 0.311 30 V C -0.681 175.324 176.094 -0.148 0.000 1.073 30 V CA -0.914 61.265 62.300 -0.202 0.000 0.921 30 V CB 2.022 33.529 31.823 -0.526 0.000 1.009 30 V HN 0.746 nan 8.190 nan 0.000 0.426 31 D N 3.236 123.577 120.400 -0.098 0.000 2.456 31 D HA 0.305 4.945 4.640 -0.000 0.000 0.219 31 D C 1.083 177.352 176.300 -0.052 0.000 1.126 31 D CA -0.150 53.814 54.000 -0.060 0.000 0.890 31 D CB 1.268 42.053 40.800 -0.026 0.000 1.025 31 D HN 0.477 nan 8.370 nan 0.000 0.511 32 L N 2.699 123.883 121.223 -0.064 0.000 2.129 32 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 32 L C 2.444 179.315 176.870 0.001 0.000 1.087 32 L CA 1.310 56.131 54.840 -0.032 0.000 0.757 32 L CB -0.317 41.716 42.059 -0.044 0.000 0.896 32 L HN 0.386 nan 8.230 nan 0.000 0.434 33 A N -0.562 122.253 122.820 -0.008 0.000 1.898 33 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 33 A C 2.114 179.707 177.584 0.014 0.000 1.181 33 A CA 1.717 53.755 52.037 0.002 0.000 0.620 33 A CB -0.437 18.560 19.000 -0.004 0.000 0.819 33 A HN 0.244 nan 8.150 nan 0.000 0.442 34 V N -1.389 118.535 119.914 0.016 0.000 3.660 34 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 34 V C 0.577 176.699 176.094 0.047 0.000 1.317 34 V CA 0.436 62.752 62.300 0.025 0.000 1.097 34 V CB -0.923 30.911 31.823 0.019 0.000 0.863 34 V HN 0.632 nan 8.190 nan 0.000 0.438 35 R N 0.542 121.079 120.500 0.061 0.000 3.267 35 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 35 R C -0.252 176.139 176.300 0.151 0.000 0.993 35 R CA 0.602 56.780 56.100 0.131 0.000 0.670 35 R CB -1.496 28.887 30.300 0.138 0.000 1.125 35 R HN 0.495 nan 8.270 nan 0.000 0.434 36 K N -0.129 120.326 120.400 0.092 0.000 2.477 36 K HA 0.353 4.673 4.320 -0.000 0.000 0.255 36 K C 0.239 176.875 176.600 0.060 0.000 0.952 36 K CA -0.612 55.733 56.287 0.096 0.000 0.826 36 K CB 2.080 34.615 32.500 0.060 0.000 1.331 36 K HN 0.159 nan 8.250 nan 0.000 0.437 37 T N -2.079 112.535 114.554 0.099 0.000 2.913 37 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 37 T C 1.165 175.886 174.700 0.036 0.000 1.008 37 T CA -0.549 61.598 62.100 0.077 0.000 1.067 37 T CB 0.952 69.925 68.868 0.176 0.000 0.996 37 T HN 0.734 nan 8.240 nan 0.000 0.513 38 E N 1.155 121.357 120.200 0.004 0.000 2.333 38 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 38 E C 1.721 178.324 176.600 0.005 0.000 1.010 38 E CA 1.065 57.462 56.400 -0.005 0.000 0.841 38 E CB -0.461 29.226 29.700 -0.023 0.000 0.757 38 E HN 0.744 nan 8.360 nan 0.000 0.508 39 A N 1.036 123.867 122.820 0.019 0.000 2.278 39 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 39 A C 1.757 179.359 177.584 0.031 0.000 1.213 39 A CA 0.456 52.506 52.037 0.022 0.000 0.840 39 A CB -0.440 18.577 19.000 0.029 0.000 0.866 39 A HN 0.474 nan 8.150 nan 0.000 0.489 40 G N -0.494 108.327 108.800 0.035 0.000 2.147 40 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 40 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 40 G C -0.213 174.717 174.900 0.049 0.000 1.005 40 G CA 0.371 45.492 45.100 0.035 0.000 0.713 40 G HN 0.637 nan 8.290 nan 0.000 0.515 41 E N 0.157 120.401 120.200 0.073 0.000 2.214 41 E HA 0.346 4.696 4.350 -0.000 0.000 0.274 41 E C -0.692 175.973 176.600 0.108 0.000 0.977 41 E CA -0.924 55.529 56.400 0.088 0.000 0.827 41 E CB 1.186 30.954 29.700 0.114 0.000 1.130 41 E HN 0.140 nan 8.360 nan 0.000 0.394 42 D N 1.926 122.376 120.400 0.083 0.000 2.358 42 D HA -0.054 4.586 4.640 -0.000 0.000 0.258 42 D C 0.150 176.516 176.300 0.109 0.000 1.223 42 D CA 0.111 54.159 54.000 0.080 0.000 0.886 42 D CB 0.373 41.191 40.800 0.030 0.000 1.120 42 D HN 0.354 nan 8.370 nan 0.000 0.482 43 F N 4.485 124.418 119.950 -0.028 0.000 2.325 43 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 43 F C 1.786 177.512 175.800 -0.124 0.000 1.090 43 F CA 0.642 58.593 58.000 -0.082 0.000 1.392 43 F CB -0.066 38.909 39.000 -0.041 0.000 1.053 43 F HN 0.439 nan 8.300 nan 0.000 0.521 44 L N -0.499 120.616 121.223 -0.180 0.000 2.349 44 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 44 L C 1.972 178.674 176.870 -0.279 0.000 1.130 44 L CA 1.444 56.127 54.840 -0.262 0.000 0.791 44 L CB -1.208 40.785 42.059 -0.110 0.000 0.918 44 L HN 0.096 nan 8.230 nan 0.000 0.444 45 T N -1.145 113.270 114.554 -0.232 0.000 3.023 45 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 45 T C 1.906 176.443 174.700 -0.272 0.000 1.093 45 T CA 0.644 62.630 62.100 -0.190 0.000 1.129 45 T CB 0.239 69.043 68.868 -0.106 0.000 0.899 45 T HN 0.106 nan 8.240 nan 0.000 0.491 46 V N 1.017 120.654 119.914 -0.460 0.000 2.575 46 V HA 0.216 4.336 4.120 -0.000 0.000 0.242 46 V C 0.749 176.491 176.094 -0.585 0.000 1.045 46 V CA 0.551 62.512 62.300 -0.565 0.000 1.065 46 V CB -0.121 31.151 31.823 -0.918 0.000 0.717 46 V HN 0.339 nan 8.190 nan 0.000 0.467 47 N N 0.314 118.530 118.700 -0.808 0.000 2.558 47 N HA 0.267 5.007 4.740 -0.000 0.000 0.285 47 N C -2.026 173.201 175.510 -0.471 0.000 1.112 47 N CA -1.917 50.780 53.050 -0.588 0.000 0.857 47 N CB 2.183 40.294 38.487 -0.626 0.000 1.376 47 N HN -0.058 nan 8.380 nan 0.000 0.526 48 P HA -0.164 nan 4.420 nan 0.000 0.218 48 P C 0.805 178.022 177.300 -0.138 0.000 1.146 48 P CA 1.189 64.178 63.100 -0.185 0.000 0.813 48 P CB 0.243 31.865 31.700 -0.129 0.000 0.778 49 S N -1.606 114.018 115.700 -0.128 0.000 2.522 49 S HA 0.190 4.660 4.470 -0.000 0.000 0.227 49 S C 1.742 176.327 174.600 -0.026 0.000 0.986 49 S CA 0.584 58.748 58.200 -0.060 0.000 0.929 49 S CB -1.429 61.749 63.200 -0.036 0.000 0.769 49 S HN 0.324 nan 8.310 nan 0.000 0.529 50 G N 1.154 109.903 108.800 -0.085 0.000 2.179 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 50 G C -0.140 174.970 174.900 0.351 0.000 1.010 50 G CA 0.501 45.656 45.100 0.092 0.000 0.736 50 G HN 0.617 nan 8.290 nan 0.000 0.513 51 K N -0.539 120.026 120.400 0.275 0.000 2.156 51 K HA 0.731 5.051 4.320 -0.000 0.000 0.250 51 K C 0.436 177.280 176.600 0.407 0.000 0.955 51 K CA -0.514 55.949 56.287 0.293 0.000 0.855 51 K CB 2.656 35.248 32.500 0.152 0.000 1.101 51 K HN 0.526 nan 8.250 nan 0.000 0.434 52 V N -1.283 118.789 119.914 0.263 0.000 2.881 52 V HA 0.608 4.727 4.120 -0.000 0.000 0.316 52 V C -2.429 173.776 176.094 0.185 0.000 1.070 52 V CA -2.279 60.156 62.300 0.225 0.000 0.976 52 V CB 1.310 33.180 31.823 0.079 0.000 1.038 52 V HN 0.684 nan 8.190 nan 0.000 0.446 53 P HA 0.631 nan 4.420 nan 0.000 0.276 53 P C -0.818 176.604 177.300 0.203 0.000 1.261 53 P CA -0.348 62.854 63.100 0.170 0.000 0.800 53 P CB 1.651 33.415 31.700 0.108 0.000 1.066 54 A N 1.015 123.992 122.820 0.261 0.000 2.459 54 A HA 0.568 4.888 4.320 -0.000 0.000 0.296 54 A C -1.724 176.027 177.584 0.277 0.000 1.039 54 A CA -0.529 51.639 52.037 0.217 0.000 0.698 54 A CB 1.043 20.162 19.000 0.198 0.000 1.261 54 A HN 0.467 nan 8.150 nan 0.000 0.405 55 L N 2.103 123.408 121.223 0.136 0.000 2.325 55 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 55 L C -0.393 176.521 176.870 0.073 0.000 1.004 55 L CA 0.318 55.227 54.840 0.115 0.000 0.823 55 L CB 1.984 44.041 42.059 -0.004 0.000 1.236 55 L HN 0.633 nan 8.230 nan 0.000 0.415 56 T N 5.997 120.649 114.554 0.165 0.000 2.749 56 T HA 0.522 4.872 4.350 -0.000 0.000 0.287 56 T C 0.260 174.998 174.700 0.063 0.000 0.970 56 T CA -0.408 61.758 62.100 0.111 0.000 0.980 56 T CB 0.540 69.538 68.868 0.216 0.000 0.924 56 T HN 0.414 nan 8.240 nan 0.000 0.456 57 L N 2.098 123.322 121.223 0.001 0.000 2.479 57 L HA 0.281 4.621 4.340 -0.000 0.000 0.248 57 L C 1.539 178.437 176.870 0.046 0.000 1.205 57 L CA -0.836 54.013 54.840 0.015 0.000 0.817 57 L CB 0.346 42.390 42.059 -0.024 0.000 1.162 57 L HN 0.557 nan 8.230 nan 0.000 0.486 58 D N -0.024 120.412 120.400 0.060 0.000 2.182 58 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 58 D C 2.130 178.455 176.300 0.041 0.000 0.986 58 D CA 1.715 55.747 54.000 0.053 0.000 0.847 58 D CB 0.053 40.886 40.800 0.056 0.000 0.942 58 D HN 0.683 nan 8.370 nan 0.000 0.467 59 S N -0.757 114.965 115.700 0.036 0.000 2.402 59 S HA 0.038 4.507 4.470 -0.000 0.000 0.229 59 S C 1.871 176.483 174.600 0.020 0.000 1.021 59 S CA 1.410 59.626 58.200 0.026 0.000 0.974 59 S CB 0.211 63.425 63.200 0.023 0.000 0.800 59 S HN 0.362 nan 8.310 nan 0.000 0.484 60 G N 0.031 108.843 108.800 0.020 0.000 2.367 60 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.181 60 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.181 60 G C -0.242 174.659 174.900 0.001 0.000 1.000 60 G CA -0.220 44.890 45.100 0.017 0.000 0.693 60 G HN 0.397 nan 8.290 nan 0.000 0.480 61 E N 1.671 121.865 120.200 -0.011 0.000 2.415 61 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 61 E C -0.269 176.303 176.600 -0.048 0.000 0.995 61 E CA 0.625 57.004 56.400 -0.035 0.000 0.915 61 E CB 0.848 30.521 29.700 -0.044 0.000 0.951 61 E HN 0.203 nan 8.360 nan 0.000 0.449 62 T N 3.805 118.322 114.554 -0.061 0.000 2.794 62 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 62 T C -0.309 174.338 174.700 -0.088 0.000 0.987 62 T CA -0.588 61.471 62.100 -0.068 0.000 0.993 62 T CB 0.759 69.567 68.868 -0.101 0.000 0.939 62 T HN 0.153 nan 8.240 nan 0.000 0.449 63 L N 4.150 125.317 121.223 -0.094 0.000 2.317 63 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 63 L C 0.492 177.328 176.870 -0.057 0.000 1.024 63 L CA -0.053 54.724 54.840 -0.104 0.000 0.810 63 L CB 1.647 43.592 42.059 -0.190 0.000 1.240 63 L HN 0.854 nan 8.230 nan 0.000 0.427 64 T N 0.483 115.012 114.554 -0.042 0.000 2.926 64 T HA 0.782 5.132 4.350 -0.000 0.000 0.289 64 T C -1.230 173.473 174.700 0.004 0.000 1.054 64 T CA -0.729 61.364 62.100 -0.012 0.000 1.015 64 T CB 1.843 70.698 68.868 -0.022 0.000 1.167 64 T HN 0.550 nan 8.240 nan 0.000 0.526 65 E N 0.999 121.216 120.200 0.029 0.000 7.510 65 E HA -0.127 4.223 4.350 -0.000 0.000 0.317 65 E C 0.207 176.818 176.600 0.018 0.000 0.733 65 E CA -0.139 56.287 56.400 0.043 0.000 1.377 65 E CB -0.845 28.877 29.700 0.038 0.000 0.921 65 E HN 0.792 nan 8.360 nan 0.000 0.263 66 N N 2.120 120.829 118.700 0.014 0.000 2.060 66 N HA -0.140 4.600 4.740 -0.000 0.000 0.195 66 N C -0.931 174.474 175.510 -0.176 0.000 1.028 66 N CA 2.157 55.129 53.050 -0.131 0.000 0.861 66 N CB -0.545 37.767 38.487 -0.291 0.000 1.029 66 N HN 0.316 nan 8.380 nan 0.000 0.428 67 P HA -0.102 nan 4.420 nan 0.000 0.215 67 P C 1.101 178.393 177.300 -0.015 0.000 1.157 67 P CA 1.927 65.011 63.100 -0.027 0.000 0.874 67 P CB -0.128 31.611 31.700 0.065 0.000 0.790 68 A N -1.085 121.739 122.820 0.005 0.000 1.930 68 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 68 A C 2.207 179.812 177.584 0.035 0.000 1.175 68 A CA 1.318 53.369 52.037 0.023 0.000 0.627 68 A CB -1.524 17.486 19.000 0.017 0.000 0.815 68 A HN 0.100 nan 8.150 nan 0.000 0.443 69 I N -0.477 120.093 120.570 -0.000 0.000 2.202 69 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 69 I C 2.382 178.514 176.117 0.024 0.000 1.091 69 I CA 0.978 62.283 61.300 0.008 0.000 1.368 69 I CB -0.387 37.601 38.000 -0.020 0.000 1.058 69 I HN 0.275 nan 8.210 nan 0.000 0.410 70 L N -0.089 121.103 121.223 -0.051 0.000 2.017 70 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 70 L C 2.586 179.439 176.870 -0.028 0.000 1.073 70 L CA 1.073 55.869 54.840 -0.073 0.000 0.745 70 L CB -0.488 41.472 42.059 -0.164 0.000 0.894 70 L HN 0.243 nan 8.230 nan 0.000 0.432 71 L N -1.003 120.213 121.223 -0.011 0.000 2.046 71 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 71 L C 2.421 179.301 176.870 0.017 0.000 1.077 71 L CA 1.761 56.597 54.840 -0.007 0.000 0.747 71 L CB -0.835 41.223 42.059 -0.001 0.000 0.896 71 L HN 0.195 nan 8.230 nan 0.000 0.432 72 Y N -0.383 119.890 120.300 -0.047 0.000 2.165 72 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 72 Y C 2.386 178.263 175.900 -0.038 0.000 1.155 72 Y CA 1.803 59.882 58.100 -0.035 0.000 1.164 72 Y CB -0.187 38.258 38.460 -0.024 0.000 0.978 72 Y HN 0.175 nan 8.280 nan 0.000 0.513 73 I N -0.073 120.566 120.570 0.114 0.000 2.179 73 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 73 I C 2.656 178.726 176.117 -0.079 0.000 1.088 73 I CA 1.221 62.533 61.300 0.019 0.000 1.357 73 I CB -0.722 37.287 38.000 0.016 0.000 1.051 73 I HN 0.335 nan 8.210 nan 0.000 0.409 74 A N 0.316 123.092 122.820 -0.073 0.000 1.933 74 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 74 A C 1.854 179.373 177.584 -0.107 0.000 1.175 74 A CA 1.980 53.969 52.037 -0.081 0.000 0.628 74 A CB -0.505 18.449 19.000 -0.076 0.000 0.814 74 A HN 0.351 nan 8.150 nan 0.000 0.444 75 D N -0.587 119.722 120.400 -0.152 0.000 2.269 75 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 75 D C 1.834 178.007 176.300 -0.212 0.000 0.963 75 D CA 0.677 54.571 54.000 -0.176 0.000 0.864 75 D CB -0.169 40.512 40.800 -0.198 0.000 0.936 75 D HN 0.329 nan 8.370 nan 0.000 0.505 76 Q N 0.179 119.819 119.800 -0.266 0.000 2.369 76 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 76 Q C 0.127 176.057 176.000 -0.116 0.000 0.963 76 Q CA 0.651 56.319 55.803 -0.227 0.000 0.894 76 Q CB 0.170 28.766 28.738 -0.236 0.000 0.965 76 Q HN 0.287 nan 8.270 nan 0.000 0.475 77 N N 0.356 119.001 118.700 -0.093 0.000 2.726 77 N HA 0.120 4.859 4.740 -0.000 0.000 0.253 77 N C -2.187 173.294 175.510 -0.049 0.000 1.530 77 N CA -0.875 52.143 53.050 -0.054 0.000 0.772 77 N CB 1.688 40.156 38.487 -0.032 0.000 1.220 77 N HN -0.009 nan 8.380 nan 0.000 0.508 78 P HA -0.156 nan 4.420 nan 0.000 0.219 78 P C 1.226 178.508 177.300 -0.030 0.000 1.146 78 P CA 0.907 63.980 63.100 -0.046 0.000 0.808 78 P CB 0.461 32.133 31.700 -0.048 0.000 0.779 79 A N 1.073 123.880 122.820 -0.023 0.000 2.024 79 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 79 A C 2.449 180.029 177.584 -0.006 0.000 1.164 79 A CA 2.123 54.152 52.037 -0.013 0.000 0.643 79 A CB -1.472 17.522 19.000 -0.010 0.000 0.806 79 A HN 0.430 nan 8.150 nan 0.000 0.451 80 S N -1.262 114.435 115.700 -0.006 0.000 2.447 80 S HA 0.245 4.715 4.470 -0.000 0.000 0.233 80 S C 1.578 176.187 174.600 0.016 0.000 1.006 80 S CA 1.161 59.367 58.200 0.009 0.000 0.957 80 S CB -0.884 62.322 63.200 0.010 0.000 0.773 80 S HN 1.974 nan 8.310 nan 0.000 0.507 81 G N 1.238 110.035 108.800 -0.005 0.000 2.249 81 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 81 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 81 G C 0.357 175.245 174.900 -0.021 0.000 1.036 81 G CA 0.546 45.639 45.100 -0.011 0.000 0.824 81 G HN 0.575 nan 8.290 nan 0.000 0.504 82 L N -0.793 120.409 121.223 -0.034 0.000 2.610 82 L HA 0.463 4.803 4.340 -0.000 0.000 0.232 82 L C 1.386 178.192 176.870 -0.107 0.000 1.149 82 L CA 0.913 55.704 54.840 -0.081 0.000 0.872 82 L CB -0.194 41.821 42.059 -0.073 0.000 0.992 82 L HN 0.704 nan 8.230 nan 0.000 0.447 83 A N -0.230 122.542 122.820 -0.081 0.000 2.577 83 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 83 A C -2.595 174.947 177.584 -0.070 0.000 1.060 83 A CA -0.980 51.008 52.037 -0.081 0.000 0.697 83 A CB 0.821 19.772 19.000 -0.082 0.000 1.281 83 A HN -0.166 nan 8.150 nan 0.000 0.402 84 P HA 0.360 nan 4.420 nan 0.000 0.269 84 P C 0.321 177.580 177.300 -0.067 0.000 1.217 84 P CA 0.275 63.339 63.100 -0.061 0.000 0.783 84 P CB 0.534 32.197 31.700 -0.062 0.000 0.898 85 A N 2.069 124.858 122.820 -0.052 0.000 2.565 85 A HA -0.043 4.277 4.320 -0.000 0.000 0.237 85 A C 0.494 178.040 177.584 -0.063 0.000 1.053 85 A CA -0.033 51.974 52.037 -0.050 0.000 0.755 85 A CB -0.661 18.319 19.000 -0.032 0.000 0.980 85 A HN 0.562 nan 8.150 nan 0.000 0.506 86 E N 1.062 121.224 120.200 -0.064 0.000 2.562 86 E HA 0.266 4.616 4.350 -0.000 0.000 0.241 86 E C 1.092 177.661 176.600 -0.052 0.000 1.136 86 E CA 1.067 57.425 56.400 -0.070 0.000 0.952 86 E CB -0.184 29.482 29.700 -0.057 0.000 0.975 86 E HN 1.142 nan 8.360 nan 0.000 0.494 87 G N 2.598 111.357 108.800 -0.068 0.000 2.227 87 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.168 87 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.168 87 G C 0.278 175.185 174.900 0.012 0.000 1.006 87 G CA -0.018 45.072 45.100 -0.017 0.000 0.684 87 G HN 0.576 nan 8.290 nan 0.000 0.489 88 S N -0.080 115.605 115.700 -0.026 0.000 2.646 88 S HA 0.715 5.185 4.470 -0.000 0.000 0.276 88 S C 1.484 176.116 174.600 0.054 0.000 1.222 88 S CA -0.380 57.829 58.200 0.014 0.000 1.014 88 S CB 1.913 65.108 63.200 -0.009 0.000 0.991 88 S HN 0.252 nan 8.310 nan 0.000 0.533 89 L N 0.474 121.776 121.223 0.131 0.000 2.131 89 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 89 L C 1.678 178.651 176.870 0.172 0.000 1.092 89 L CA 1.222 56.209 54.840 0.246 0.000 0.759 89 L CB -0.537 41.608 42.059 0.142 0.000 0.903 89 L HN 0.694 nan 8.230 nan 0.000 0.435 90 D N -0.378 120.054 120.400 0.053 0.000 2.263 90 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 90 D C 2.174 178.448 176.300 -0.044 0.000 0.971 90 D CA 0.757 54.763 54.000 0.010 0.000 0.867 90 D CB -0.072 40.722 40.800 -0.009 0.000 0.929 90 D HN 0.209 nan 8.370 nan 0.000 0.492 91 R N -0.676 119.745 120.500 -0.133 0.000 2.115 91 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 91 R C 1.849 177.964 176.300 -0.308 0.000 1.111 91 R CA 0.920 56.862 56.100 -0.264 0.000 0.976 91 R CB -0.059 29.998 30.300 -0.405 0.000 0.870 91 R HN 0.273 nan 8.270 nan 0.000 0.445 92 Y N -0.457 119.838 120.300 -0.009 0.000 2.263 92 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 92 Y C 2.541 178.433 175.900 -0.014 0.000 1.130 92 Y CA 0.988 59.085 58.100 -0.006 0.000 1.179 92 Y CB -0.192 38.265 38.460 -0.005 0.000 0.998 92 Y HN -0.038 nan 8.280 nan 0.000 0.532 93 R N 0.638 121.192 120.500 0.091 0.000 2.083 93 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 93 R C 2.198 178.481 176.300 -0.028 0.000 1.137 93 R CA 1.665 57.774 56.100 0.015 0.000 0.951 93 R CB -0.752 29.541 30.300 -0.012 0.000 0.851 93 R HN 0.390 nan 8.270 nan 0.000 0.434 94 L N 1.168 122.369 121.223 -0.036 0.000 2.012 94 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 94 L C 2.252 179.126 176.870 0.007 0.000 1.073 94 L CA 1.592 56.411 54.840 -0.034 0.000 0.748 94 L CB -0.764 41.266 42.059 -0.049 0.000 0.891 94 L HN 0.206 nan 8.230 nan 0.000 0.431 95 L N -0.783 120.443 121.223 0.005 0.000 2.043 95 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 95 L C 2.695 179.617 176.870 0.087 0.000 1.075 95 L CA 2.212 57.078 54.840 0.044 0.000 0.752 95 L CB -1.104 40.977 42.059 0.038 0.000 0.891 95 L HN 0.596 nan 8.230 nan 0.000 0.432 96 S N -0.814 114.930 115.700 0.073 0.000 2.368 96 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 96 S C 2.047 176.709 174.600 0.104 0.000 1.030 96 S CA 0.742 58.990 58.200 0.080 0.000 0.999 96 S CB 0.002 63.221 63.200 0.032 0.000 0.844 96 S HN 0.362 nan 8.310 nan 0.000 0.459 97 R N 1.065 121.584 120.500 0.033 0.000 2.070 97 R HA 0.029 4.369 4.340 -0.000 0.000 0.233 97 R C 2.396 178.878 176.300 0.302 0.000 1.137 97 R CA 1.371 57.505 56.100 0.056 0.000 0.945 97 R CB -1.523 28.697 30.300 -0.134 0.000 0.845 97 R HN 0.476 nan 8.270 nan 0.000 0.430 98 L N 0.373 121.762 121.223 0.276 0.000 2.042 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 98 L C 2.692 179.785 176.870 0.371 0.000 1.076 98 L CA 1.618 56.697 54.840 0.398 0.000 0.749 98 L CB -0.625 41.586 42.059 0.253 0.000 0.893 98 L HN 0.228 nan 8.230 nan 0.000 0.432 99 S N 0.000 115.856 115.700 0.260 0.000 2.356 99 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 99 S C 2.028 176.763 174.600 0.225 0.000 1.032 99 S CA 1.303 59.634 58.200 0.218 0.000 1.005 99 S CB -0.406 62.897 63.200 0.172 0.000 0.867 99 S HN 0.406 nan 8.310 nan 0.000 0.449 100 F N 1.681 121.710 119.950 0.130 0.000 2.095 100 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 100 F C 1.749 177.625 175.800 0.126 0.000 1.104 100 F CA 1.269 59.341 58.000 0.120 0.000 1.232 100 F CB -0.545 38.522 39.000 0.111 0.000 0.987 100 F HN 0.225 nan 8.300 nan 0.000 0.475 101 L N 0.803 122.099 121.223 0.121 0.000 2.017 101 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 101 L C 2.819 179.637 176.870 -0.088 0.000 1.073 101 L CA 2.118 56.910 54.840 -0.080 0.000 0.745 101 L CB -1.891 40.026 42.059 -0.237 0.000 0.894 101 L HN 0.318 nan 8.230 nan 0.000 0.432 102 G N -1.787 107.084 108.800 0.118 0.000 2.408 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 102 G C 1.659 176.619 174.900 0.101 0.000 1.150 102 G CA 1.072 46.323 45.100 0.252 0.000 0.776 102 G HN 0.525 nan 8.290 nan 0.000 0.542 103 S N -0.706 115.008 115.700 0.023 0.000 2.486 103 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 103 S C 1.728 176.269 174.600 -0.098 0.000 1.011 103 S CA 0.771 58.958 58.200 -0.022 0.000 0.921 103 S CB 0.226 63.437 63.200 0.018 0.000 0.785 103 S HN 0.303 nan 8.310 nan 0.000 0.517 104 E N 0.566 120.611 120.200 -0.258 0.000 2.182 104 E HA 0.262 4.612 4.350 -0.000 0.000 0.195 104 E C 1.552 177.873 176.600 -0.465 0.000 0.933 104 E CA 0.187 56.361 56.400 -0.375 0.000 0.940 104 E CB -0.785 28.516 29.700 -0.664 0.000 0.945 104 E HN 0.452 nan 8.360 nan 0.000 0.477 105 F N 2.480 121.903 119.950 -0.879 0.000 2.102 105 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 105 F C 2.450 178.236 175.800 -0.023 0.000 1.105 105 F CA 1.939 59.563 58.000 -0.626 0.000 1.239 105 F CB -0.675 38.054 39.000 -0.452 0.000 0.991 105 F HN 0.221 nan 8.300 nan 0.000 0.474 106 H N -0.105 118.938 119.070 -0.045 0.000 2.319 106 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 106 H C 2.020 177.414 175.328 0.110 0.000 1.092 106 H CA 1.273 57.413 56.048 0.153 0.000 1.302 106 H CB 0.103 29.965 29.762 0.168 0.000 1.373 106 H HN -0.030 nan 8.280 nan 0.000 0.497 107 K N 0.522 120.944 120.400 0.036 0.000 2.209 107 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 107 K C 2.119 178.680 176.600 -0.065 0.000 1.048 107 K CA 0.834 57.078 56.287 -0.071 0.000 0.940 107 K CB -0.348 32.099 32.500 -0.089 0.000 0.729 107 K HN 0.408 nan 8.250 nan 0.000 0.451 108 A N -0.093 122.665 122.820 -0.104 0.000 2.067 108 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 108 A C 1.816 179.196 177.584 -0.340 0.000 1.158 108 A CA 0.868 52.791 52.037 -0.190 0.000 0.661 108 A CB -0.446 18.444 19.000 -0.184 0.000 0.801 108 A HN 0.169 nan 8.150 nan 0.000 0.452 109 F N -0.887 118.896 119.950 -0.278 0.000 2.317 109 F HA -0.026 4.501 4.527 0.000 0.000 0.293 109 F C 2.307 177.695 175.800 -0.687 0.000 1.085 109 F CA 0.913 58.587 58.000 -0.544 0.000 1.390 109 F CB -0.525 38.069 39.000 -0.678 0.000 1.077 109 F HN -0.010 nan 8.300 nan 0.000 0.517 110 V N 1.328 121.112 119.914 -0.218 0.000 2.242 110 V HA -0.348 3.772 4.120 -0.000 0.000 0.257 110 V C -0.255 175.766 176.094 -0.121 0.000 1.073 110 V CA 2.542 64.758 62.300 -0.139 0.000 1.058 110 V CB -1.984 29.799 31.823 -0.067 0.000 0.664 110 V HN 0.195 nan 8.190 nan 0.000 0.451 111 P HA -0.161 nan 4.420 nan 0.000 0.216 111 P C 1.833 179.098 177.300 -0.058 0.000 1.150 111 P CA 1.485 64.544 63.100 -0.069 0.000 0.843 111 P CB -0.122 31.534 31.700 -0.073 0.000 0.787 112 L N -2.861 118.280 121.223 -0.137 0.000 2.201 112 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 112 L C 2.114 179.054 176.870 0.118 0.000 1.105 112 L CA 1.191 55.990 54.840 -0.068 0.000 0.775 112 L CB -0.695 41.278 42.059 -0.143 0.000 0.913 112 L HN -0.010 nan 8.230 nan 0.000 0.440 113 F N 0.075 120.036 119.950 0.018 0.000 2.743 113 F HA 0.210 4.737 4.527 0.000 0.000 0.297 113 F C 1.648 177.443 175.800 -0.009 0.000 1.131 113 F CA -0.730 57.266 58.000 -0.007 0.000 1.426 113 F CB 0.036 38.972 39.000 -0.107 0.000 1.116 113 F HN -0.024 nan 8.300 nan 0.000 0.583 114 A N 1.935 124.847 122.820 0.154 0.000 2.425 114 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 114 A C -1.202 176.424 177.584 0.070 0.000 1.077 114 A CA -1.138 50.950 52.037 0.085 0.000 0.781 114 A CB -0.199 18.827 19.000 0.043 0.000 1.020 114 A HN 0.004 nan 8.150 nan 0.000 0.494 115 P HA -0.058 nan 4.420 nan 0.000 0.199 115 P C 0.605 177.922 177.300 0.028 0.000 1.146 115 P CA 1.511 64.633 63.100 0.036 0.000 0.905 115 P CB -0.011 31.705 31.700 0.026 0.000 0.737 116 A N 0.665 123.497 122.820 0.020 0.000 3.056 116 A HA 0.362 4.682 4.320 -0.000 0.000 0.274 116 A C 0.021 177.612 177.584 0.012 0.000 1.661 116 A CA -0.065 51.981 52.037 0.014 0.000 1.363 116 A CB -1.324 17.682 19.000 0.011 0.000 1.139 116 A HN 0.182 nan 8.150 nan 0.000 0.598 117 T N 2.086 116.648 114.554 0.014 0.000 2.749 117 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 117 T C 0.748 175.451 174.700 0.005 0.000 0.970 117 T CA -0.081 62.023 62.100 0.008 0.000 0.980 117 T CB 0.978 69.851 68.868 0.008 0.000 0.924 117 T HN 0.797 nan 8.240 nan 0.000 0.456 118 S N 2.907 118.608 115.700 0.002 0.000 2.550 118 S HA -0.043 4.427 4.470 -0.000 0.000 0.285 118 S C 0.880 175.481 174.600 0.000 0.000 1.326 118 S CA -0.372 57.828 58.200 0.001 0.000 1.037 118 S CB 0.513 63.712 63.200 -0.001 0.000 0.838 118 S HN 0.630 nan 8.310 nan 0.000 0.519 119 D N 1.761 122.162 120.400 0.001 0.000 2.144 119 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 119 D C 1.761 178.060 176.300 -0.002 0.000 0.984 119 D CA 1.582 55.582 54.000 0.001 0.000 0.834 119 D CB -0.183 40.617 40.800 0.001 0.000 0.955 119 D HN 0.819 nan 8.370 nan 0.000 0.465 120 E N 0.869 121.067 120.200 -0.003 0.000 2.150 120 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 120 E C 2.088 178.683 176.600 -0.008 0.000 0.985 120 E CA 0.730 57.128 56.400 -0.004 0.000 0.814 120 E CB 0.010 29.708 29.700 -0.004 0.000 0.752 120 E HN 0.185 nan 8.360 nan 0.000 0.466 121 A N 1.736 124.551 122.820 -0.009 0.000 1.968 121 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 121 A C 1.974 179.546 177.584 -0.020 0.000 1.169 121 A CA 0.863 52.891 52.037 -0.014 0.000 0.638 121 A CB -0.041 18.952 19.000 -0.012 0.000 0.812 121 A HN -0.047 nan 8.150 nan 0.000 0.446 122 K N 0.176 120.567 120.400 -0.015 0.000 2.002 122 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 122 K C 2.283 178.870 176.600 -0.020 0.000 1.048 122 K CA 1.414 57.691 56.287 -0.017 0.000 0.930 122 K CB -0.930 31.568 32.500 -0.004 0.000 0.714 122 K HN 0.410 nan 8.250 nan 0.000 0.438 123 A N 1.557 124.370 122.820 -0.012 0.000 1.978 123 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 123 A C 2.403 179.977 177.584 -0.016 0.000 1.170 123 A CA 2.138 54.169 52.037 -0.009 0.000 0.636 123 A CB -0.554 18.444 19.000 -0.004 0.000 0.810 123 A HN 0.345 nan 8.150 nan 0.000 0.448 124 A N -0.271 122.537 122.820 -0.020 0.000 1.873 124 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 124 A C 2.500 180.061 177.584 -0.039 0.000 1.186 124 A CA 1.874 53.897 52.037 -0.024 0.000 0.616 124 A CB -0.965 18.022 19.000 -0.022 0.000 0.823 124 A HN 1.018 nan 8.150 nan 0.000 0.442 125 A N -0.133 122.655 122.820 -0.054 0.000 1.930 125 A HA 0.214 4.533 4.320 -0.000 0.000 0.217 125 A C 2.483 180.000 177.584 -0.112 0.000 1.175 125 A CA 1.912 53.895 52.037 -0.091 0.000 0.627 125 A CB -0.965 17.969 19.000 -0.109 0.000 0.815 125 A HN 1.005 nan 8.150 nan 0.000 0.443 126 A N -0.413 122.362 122.820 -0.075 0.000 1.902 126 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 126 A C 1.968 179.531 177.584 -0.035 0.000 1.181 126 A CA 2.132 54.137 52.037 -0.054 0.000 0.623 126 A CB -0.470 18.523 19.000 -0.012 0.000 0.818 126 A HN 0.445 nan 8.150 nan 0.000 0.443 127 E N -0.204 119.982 120.200 -0.024 0.000 2.110 127 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 127 E C 2.277 178.864 176.600 -0.021 0.000 0.988 127 E CA 1.221 57.616 56.400 -0.009 0.000 0.804 127 E CB -0.329 29.366 29.700 -0.009 0.000 0.745 127 E HN 0.522 nan 8.360 nan 0.000 0.458 128 S N -1.094 114.582 115.700 -0.040 0.000 2.355 128 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 128 S C 2.010 176.616 174.600 0.010 0.000 1.031 128 S CA 1.169 59.348 58.200 -0.034 0.000 0.993 128 S CB -0.308 62.881 63.200 -0.019 0.000 0.859 128 S HN 0.144 nan 8.310 nan 0.000 0.453 129 V N 2.283 122.152 119.914 -0.075 0.000 2.255 129 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 129 V C 2.529 178.642 176.094 0.033 0.000 1.051 129 V CA 2.168 64.385 62.300 -0.138 0.000 1.018 129 V CB -0.685 30.859 31.823 -0.465 0.000 0.641 129 V HN 0.495 nan 8.190 nan 0.000 0.445 130 K N 0.086 120.502 120.400 0.027 0.000 2.044 130 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 130 K C 2.011 178.644 176.600 0.055 0.000 1.049 130 K CA 1.761 58.103 56.287 0.092 0.000 0.927 130 K CB -0.389 32.196 32.500 0.141 0.000 0.713 130 K HN 0.460 nan 8.250 nan 0.000 0.443 131 N N 0.309 119.020 118.700 0.018 0.000 2.166 131 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 131 N C 1.703 177.179 175.510 -0.056 0.000 1.019 131 N CA 1.080 54.111 53.050 -0.032 0.000 0.856 131 N CB -0.301 38.128 38.487 -0.097 0.000 0.993 131 N HN 0.327 nan 8.380 nan 0.000 0.426 132 H N 0.898 119.976 119.070 0.014 0.000 2.357 132 H HA 0.086 4.642 4.556 0.000 0.000 0.301 132 H C 2.275 177.507 175.328 -0.161 0.000 1.082 132 H CA 0.659 56.717 56.048 0.017 0.000 1.342 132 H CB -0.143 29.744 29.762 0.209 0.000 1.389 132 H HN 0.150 nan 8.280 nan 0.000 0.511 133 L N 0.093 121.271 121.223 -0.075 0.000 2.042 133 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 133 L C 2.916 179.495 176.870 -0.485 0.000 1.076 133 L CA 1.011 55.578 54.840 -0.456 0.000 0.749 133 L CB -0.526 40.989 42.059 -0.908 0.000 0.893 133 L HN 0.200 nan 8.230 nan 0.000 0.432 134 A N 0.073 122.750 122.820 -0.239 0.000 1.883 134 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 134 A C 2.528 180.106 177.584 -0.010 0.000 1.186 134 A CA 1.897 53.958 52.037 0.040 0.000 0.624 134 A CB -0.740 18.342 19.000 0.137 0.000 0.822 134 A HN 0.413 nan 8.150 nan 0.000 0.444 135 A N -0.497 122.295 122.820 -0.047 0.000 1.930 135 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 135 A C 2.177 179.705 177.584 -0.093 0.000 1.175 135 A CA 1.416 53.422 52.037 -0.051 0.000 0.627 135 A CB -0.543 18.435 19.000 -0.037 0.000 0.815 135 A HN 0.467 nan 8.150 nan 0.000 0.443 136 L N -0.748 120.380 121.223 -0.157 0.000 2.056 136 L HA -0.179 4.160 4.340 -0.000 0.000 0.207 136 L C 2.400 179.162 176.870 -0.179 0.000 1.078 136 L CA 1.714 56.416 54.840 -0.229 0.000 0.749 136 L CB -0.560 41.258 42.059 -0.402 0.000 0.901 136 L HN 0.429 nan 8.230 nan 0.000 0.433 137 D N 0.281 120.606 120.400 -0.125 0.000 2.123 137 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 137 D C 2.206 178.502 176.300 -0.006 0.000 0.992 137 D CA 1.388 55.377 54.000 -0.019 0.000 0.833 137 D CB 0.101 40.987 40.800 0.144 0.000 0.954 137 D HN 0.090 nan 8.370 nan 0.000 0.455 138 K N 0.281 120.677 120.400 -0.007 0.000 2.025 138 K HA -0.188 4.131 4.320 -0.000 0.000 0.207 138 K C 2.145 178.730 176.600 -0.026 0.000 1.049 138 K CA 1.360 57.644 56.287 -0.005 0.000 0.933 138 K CB -0.161 32.337 32.500 -0.003 0.000 0.714 138 K HN 0.178 nan 8.250 nan 0.000 0.438 139 E N 0.430 120.600 120.200 -0.050 0.000 2.110 139 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 139 E C 1.666 178.240 176.600 -0.044 0.000 0.988 139 E CA 0.944 57.315 56.400 -0.049 0.000 0.804 139 E CB 0.074 29.738 29.700 -0.059 0.000 0.745 139 E HN 0.359 nan 8.360 nan 0.000 0.458 140 L N 0.664 121.841 121.223 -0.077 0.000 2.592 140 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 140 L C 0.718 177.573 176.870 -0.026 0.000 1.127 140 L CA -0.282 54.507 54.840 -0.085 0.000 0.884 140 L CB 0.239 42.147 42.059 -0.252 0.000 1.065 140 L HN 0.037 nan 8.230 nan 0.000 0.457 141 A N 0.409 123.223 122.820 -0.010 0.000 2.545 141 A HA 0.372 4.692 4.320 -0.000 0.000 0.253 141 A C 1.480 179.073 177.584 0.014 0.000 1.074 141 A CA 0.769 52.814 52.037 0.013 0.000 0.760 141 A CB -0.414 18.595 19.000 0.015 0.000 1.005 141 A HN 0.585 nan 8.150 nan 0.000 0.506 142 G N 2.344 111.158 108.800 0.023 0.000 2.205 142 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.261 142 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.261 142 G C 0.468 175.380 174.900 0.019 0.000 0.980 142 G CA 0.600 45.711 45.100 0.019 0.000 0.632 142 G HN 0.870 nan 8.290 nan 0.000 0.533 143 R N 0.412 120.927 120.500 0.025 0.000 2.598 143 R HA 0.433 4.773 4.340 -0.000 0.000 0.279 143 R C 0.862 177.190 176.300 0.048 0.000 0.984 143 R CA -0.038 56.080 56.100 0.030 0.000 0.999 143 R CB 0.866 31.188 30.300 0.036 0.000 1.114 143 R HN 0.365 nan 8.270 nan 0.000 0.493 144 D N -0.121 120.264 120.400 -0.025 0.000 2.324 144 D HA -0.000 4.640 4.640 -0.000 0.000 0.212 144 D C 0.165 176.335 176.300 -0.217 0.000 0.984 144 D CA 0.877 54.764 54.000 -0.188 0.000 0.885 144 D CB 0.476 41.019 40.800 -0.428 0.000 0.996 144 D HN 0.385 nan 8.370 nan 0.000 0.505 145 H N -1.337 117.902 119.070 0.281 0.000 2.865 145 H HA 0.142 4.698 4.556 -0.000 0.000 0.372 145 H C -0.375 175.135 175.328 0.302 0.000 1.173 145 H CA -0.777 55.478 56.048 0.345 0.000 1.147 145 H CB 1.632 31.531 29.762 0.228 0.000 1.805 145 H HN -0.161 nan 8.280 nan 0.000 0.553 146 Y N 1.301 121.775 120.300 0.290 0.000 2.314 146 Y HA 0.269 4.819 4.550 -0.000 0.000 0.294 146 Y C 0.617 176.550 175.900 0.056 0.000 1.119 146 Y CA 0.809 58.957 58.100 0.081 0.000 1.179 146 Y CB 0.351 38.853 38.460 0.070 0.000 1.025 146 Y HN 0.647 nan 8.280 nan 0.000 0.541 147 A N 0.326 123.201 122.820 0.093 0.000 2.508 147 A HA 0.627 4.947 4.320 -0.000 0.000 0.336 147 A C 0.690 178.285 177.584 0.019 0.000 1.360 147 A CA 0.103 52.113 52.037 -0.045 0.000 0.841 147 A CB -0.622 18.341 19.000 -0.062 0.000 1.136 147 A HN 0.832 nan 8.150 nan 0.000 0.489 148 G N 1.841 110.657 108.800 0.026 0.000 2.542 148 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 148 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 148 G C 0.160 175.138 174.900 0.131 0.000 1.286 148 G CA 0.096 45.227 45.100 0.052 0.000 0.904 148 G HN 0.696 nan 8.290 nan 0.000 0.577 149 N N 1.698 120.480 118.700 0.136 0.000 2.282 149 N HA 0.518 5.258 4.740 -0.000 0.000 0.240 149 N C 0.251 175.949 175.510 0.314 0.000 1.182 149 N CA 0.814 54.009 53.050 0.242 0.000 0.874 149 N CB 1.035 39.610 38.487 0.148 0.000 1.126 149 N HN 1.090 nan 8.380 nan 0.000 0.516 150 A N 0.202 123.064 122.820 0.071 0.000 2.435 150 A HA 0.485 4.805 4.320 -0.000 0.000 0.304 150 A C -0.893 176.357 177.584 -0.557 0.000 1.064 150 A CA -0.701 51.228 52.037 -0.179 0.000 0.727 150 A CB 1.112 20.081 19.000 -0.051 0.000 1.284 150 A HN 0.202 nan 8.150 nan 0.000 0.415 151 F N 2.950 122.399 119.950 -0.835 0.000 2.602 151 F HA 0.371 4.898 4.527 -0.000 0.000 0.385 151 F C 0.869 176.529 175.800 -0.234 0.000 1.063 151 F CA 1.581 59.241 58.000 -0.566 0.000 1.233 151 F CB 0.517 39.346 39.000 -0.285 0.000 1.067 151 F HN 0.715 nan 8.300 nan 0.000 0.564 152 S N 3.863 119.139 115.700 -0.706 0.000 2.697 152 S HA 0.397 4.867 4.470 -0.000 0.000 0.289 152 S C 0.537 174.806 174.600 -0.552 0.000 1.149 152 S CA -0.351 57.559 58.200 -0.484 0.000 0.850 152 S CB 1.066 64.137 63.200 -0.216 0.000 1.151 152 S HN 0.932 nan 8.310 nan 0.000 0.491 153 V N -1.369 118.370 119.914 -0.292 0.000 2.867 153 V HA 0.085 4.204 4.120 -0.000 0.000 0.260 153 V C 2.274 178.349 176.094 -0.033 0.000 1.099 153 V CA 1.771 63.962 62.300 -0.182 0.000 1.122 153 V CB -1.979 29.779 31.823 -0.108 0.000 0.708 153 V HN 1.005 nan 8.190 nan 0.000 0.490 154 A N 0.359 123.192 122.820 0.021 0.000 1.968 154 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 154 A C 1.996 179.741 177.584 0.268 0.000 1.169 154 A CA 1.465 53.647 52.037 0.241 0.000 0.638 154 A CB -0.508 18.652 19.000 0.267 0.000 0.812 154 A HN 0.552 nan 8.150 nan 0.000 0.446 155 D N 0.218 120.680 120.400 0.103 0.000 2.117 155 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 155 D C 1.925 178.317 176.300 0.153 0.000 0.982 155 D CA 1.119 55.229 54.000 0.182 0.000 0.828 155 D CB -0.234 40.583 40.800 0.029 0.000 0.967 155 D HN 0.500 nan 8.370 nan 0.000 0.464 156 I N 0.421 120.983 120.570 -0.014 0.000 2.179 156 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 156 I C 2.480 178.745 176.117 0.247 0.000 1.088 156 I CA 0.944 62.318 61.300 0.124 0.000 1.357 156 I CB -0.314 37.701 38.000 0.025 0.000 1.051 156 I HN -0.011 nan 8.210 nan 0.000 0.409 157 Y N 1.374 121.702 120.300 0.047 0.000 2.128 157 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 157 Y C 2.341 178.243 175.900 0.003 0.000 1.154 157 Y CA 1.448 59.566 58.100 0.029 0.000 1.149 157 Y CB -0.612 37.886 38.460 0.063 0.000 0.976 157 Y HN 0.087 nan 8.280 nan 0.000 0.505 158 L N -0.399 120.893 121.223 0.114 0.000 2.056 158 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 158 L C 2.323 179.215 176.870 0.037 0.000 1.078 158 L CA 1.929 56.752 54.840 -0.028 0.000 0.749 158 L CB -1.558 40.426 42.059 -0.125 0.000 0.901 158 L HN 0.337 nan 8.230 nan 0.000 0.433 159 Y N -0.400 119.934 120.300 0.057 0.000 2.114 159 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 159 Y C 2.276 178.111 175.900 -0.108 0.000 1.165 159 Y CA 2.412 60.523 58.100 0.018 0.000 1.148 159 Y CB -0.915 37.551 38.460 0.010 0.000 0.972 159 Y HN 0.020 nan 8.280 nan 0.000 0.504 160 V N 0.987 120.677 119.914 -0.373 0.000 2.255 160 V HA -0.404 3.716 4.120 -0.000 0.000 0.247 160 V C 2.523 178.016 176.094 -1.002 0.000 1.051 160 V CA 2.560 64.493 62.300 -0.611 0.000 1.018 160 V CB -0.710 30.933 31.823 -0.299 0.000 0.641 160 V HN 0.526 nan 8.190 nan 0.000 0.445 161 M N -0.931 118.051 119.600 -1.030 0.000 2.279 161 M HA -0.124 4.355 4.480 -0.000 0.000 0.264 161 M C 1.942 177.742 176.300 -0.833 0.000 1.062 161 M CA 1.601 56.002 55.300 -1.498 0.000 1.099 161 M CB -0.368 31.670 32.600 -0.937 0.000 1.394 161 M HN 0.282 nan 8.290 nan 0.000 0.426 162 L N -0.546 120.448 121.223 -0.382 0.000 2.622 162 L HA -0.042 4.298 4.340 -0.000 0.000 0.233 162 L C 2.116 178.890 176.870 -0.159 0.000 1.156 162 L CA 0.297 55.077 54.840 -0.099 0.000 0.866 162 L CB -0.651 41.417 42.059 0.015 0.000 0.980 162 L HN 0.358 nan 8.230 nan 0.000 0.448 163 G N -1.853 106.718 108.800 -0.381 0.000 2.986 163 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 163 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 163 G C 0.926 175.851 174.900 0.041 0.000 1.156 163 G CA -0.274 44.705 45.100 -0.203 0.000 0.763 163 G HN 0.248 nan 8.290 nan 0.000 0.547 164 W N 1.667 122.845 121.300 -0.202 0.000 2.453 164 W HA 0.131 4.791 4.660 -0.000 0.000 0.289 164 W C -0.349 176.274 176.519 0.173 0.000 1.215 164 W CA 0.565 57.813 57.345 -0.162 0.000 1.297 164 W CB -1.615 27.364 29.460 -0.801 0.000 1.113 164 W HN 0.197 nan 8.180 nan 0.000 0.551 165 P HA -0.195 nan 4.420 nan 0.000 0.216 165 P C 1.555 179.062 177.300 0.346 0.000 1.153 165 P CA 3.022 66.415 63.100 0.488 0.000 0.858 165 P CB -0.199 31.752 31.700 0.418 0.000 0.789 166 A N -0.840 122.152 122.820 0.286 0.000 1.902 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 166 A C 2.386 180.107 177.584 0.228 0.000 1.181 166 A CA 1.498 53.666 52.037 0.218 0.000 0.623 166 A CB -1.968 17.139 19.000 0.177 0.000 0.818 166 A HN 0.132 nan 8.150 nan 0.000 0.443 167 Y N 0.970 121.377 120.300 0.178 0.000 2.207 167 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 167 Y C 1.936 177.944 175.900 0.179 0.000 1.156 167 Y CA 2.054 60.249 58.100 0.158 0.000 1.182 167 Y CB -0.006 38.555 38.460 0.167 0.000 0.979 167 Y HN 0.219 nan 8.280 nan 0.000 0.521 168 V N -2.038 118.060 119.914 0.306 0.000 3.331 168 V HA 0.495 4.615 4.120 -0.000 0.000 0.332 168 V C 1.210 177.372 176.094 0.114 0.000 1.341 168 V CA 0.425 62.845 62.300 0.200 0.000 1.218 168 V CB -0.549 31.454 31.823 0.300 0.000 1.152 168 V HN 0.577 nan 8.190 nan 0.000 0.445 169 G N 0.914 109.766 108.800 0.087 0.000 2.147 169 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 169 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 169 G C -0.118 174.841 174.900 0.099 0.000 1.005 169 G CA 0.393 45.535 45.100 0.069 0.000 0.713 169 G HN 0.638 nan 8.290 nan 0.000 0.515 170 I N 0.996 121.655 120.570 0.149 0.000 2.321 170 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 170 I C -0.127 176.097 176.117 0.178 0.000 0.998 170 I CA -0.807 60.595 61.300 0.170 0.000 1.227 170 I CB 1.350 39.481 38.000 0.219 0.000 1.368 170 I HN -0.016 nan 8.210 nan 0.000 0.466 171 D N 7.512 127.995 120.400 0.138 0.000 2.342 171 D HA 0.058 4.698 4.640 -0.000 0.000 0.260 171 D C 0.865 177.249 176.300 0.141 0.000 1.278 171 D CA -0.085 53.980 54.000 0.109 0.000 0.910 171 D CB 0.969 41.798 40.800 0.049 0.000 1.079 171 D HN 0.364 nan 8.370 nan 0.000 0.496 172 M N 3.023 122.733 119.600 0.183 0.000 2.686 172 M HA -0.033 4.447 4.480 -0.000 0.000 0.246 172 M C 1.781 178.162 176.300 0.135 0.000 1.096 172 M CA 0.227 55.683 55.300 0.261 0.000 1.076 172 M CB -0.933 31.812 32.600 0.242 0.000 1.504 172 M HN 0.471 nan 8.290 nan 0.000 0.524 173 A N 0.186 123.029 122.820 0.038 0.000 2.019 173 A HA 0.031 4.350 4.320 -0.000 0.000 0.219 173 A C 2.285 179.801 177.584 -0.114 0.000 1.164 173 A CA 1.641 53.670 52.037 -0.013 0.000 0.644 173 A CB -0.525 18.468 19.000 -0.013 0.000 0.805 173 A HN 0.477 nan 8.150 nan 0.000 0.449 174 A N -1.776 120.867 122.820 -0.295 0.000 2.209 174 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 174 A C 0.444 177.580 177.584 -0.748 0.000 1.158 174 A CA 0.456 52.146 52.037 -0.579 0.000 0.742 174 A CB -0.449 18.054 19.000 -0.828 0.000 0.790 174 A HN 0.565 nan 8.150 nan 0.000 0.472 175 Y N -1.384 118.946 120.300 0.050 0.000 2.658 175 Y HA 0.310 4.860 4.550 -0.000 0.000 0.362 175 Y C -1.983 173.946 175.900 0.048 0.000 1.017 175 Y CA -2.319 55.808 58.100 0.046 0.000 1.134 175 Y CB 0.588 39.081 38.460 0.056 0.000 1.144 175 Y HN 0.134 nan 8.280 nan 0.000 0.655 176 P HA -0.317 nan 4.420 nan 0.000 0.216 176 P C 1.634 178.998 177.300 0.107 0.000 1.157 176 P CA 2.554 65.706 63.100 0.086 0.000 0.880 176 P CB 0.388 32.118 31.700 0.050 0.000 0.791 177 A N -1.000 121.884 122.820 0.107 0.000 1.933 177 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 177 A C 2.215 179.878 177.584 0.131 0.000 1.175 177 A CA 1.470 53.566 52.037 0.097 0.000 0.628 177 A CB -1.582 17.455 19.000 0.061 0.000 0.814 177 A HN 0.130 nan 8.150 nan 0.000 0.444 178 L N -1.031 120.276 121.223 0.141 0.000 2.109 178 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 178 L C 2.819 179.828 176.870 0.231 0.000 1.086 178 L CA 0.843 55.781 54.840 0.164 0.000 0.760 178 L CB -0.865 41.262 42.059 0.113 0.000 0.910 178 L HN 0.476 nan 8.230 nan 0.000 0.437 179 G N 0.078 108.992 108.800 0.190 0.000 2.421 179 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 179 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 179 G C 1.789 176.775 174.900 0.144 0.000 1.171 179 G CA 0.886 46.082 45.100 0.160 0.000 0.775 179 G HN 0.443 nan 8.290 nan 0.000 0.543 180 A N -0.072 122.828 122.820 0.134 0.000 1.902 180 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 180 A C 2.208 179.867 177.584 0.125 0.000 1.181 180 A CA 1.770 53.871 52.037 0.105 0.000 0.623 180 A CB -0.743 18.310 19.000 0.089 0.000 0.818 180 A HN 0.508 nan 8.150 nan 0.000 0.443 181 Y N 0.726 121.054 120.300 0.048 0.000 2.097 181 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 181 Y C 2.618 178.574 175.900 0.093 0.000 1.152 181 Y CA 1.755 59.887 58.100 0.053 0.000 1.136 181 Y CB -0.609 37.878 38.460 0.044 0.000 0.975 181 Y HN 0.286 nan 8.280 nan 0.000 0.498 182 A N 0.096 123.001 122.820 0.143 0.000 1.969 182 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 182 A C 2.441 180.077 177.584 0.087 0.000 1.169 182 A CA 1.449 53.569 52.037 0.138 0.000 0.635 182 A CB -1.672 17.483 19.000 0.259 0.000 0.810 182 A HN 0.638 nan 8.150 nan 0.000 0.445 183 G N -0.107 108.730 108.800 0.062 0.000 2.418 183 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 183 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 183 G C 1.678 176.552 174.900 -0.042 0.000 1.158 183 G CA 1.088 46.206 45.100 0.030 0.000 0.771 183 G HN 0.557 nan 8.290 nan 0.000 0.545 184 K N -0.083 120.267 120.400 -0.083 0.000 2.009 184 K HA 0.002 4.322 4.320 -0.000 0.000 0.210 184 K C 2.459 178.941 176.600 -0.196 0.000 1.049 184 K CA 1.178 57.390 56.287 -0.125 0.000 0.929 184 K CB -0.292 32.130 32.500 -0.130 0.000 0.714 184 K HN 0.327 nan 8.250 nan 0.000 0.440 185 I N 0.970 121.379 120.570 -0.268 0.000 2.361 185 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 185 I C 2.405 178.215 176.117 -0.512 0.000 1.133 185 I CA 0.815 61.880 61.300 -0.392 0.000 1.413 185 I CB -0.338 37.406 38.000 -0.428 0.000 1.073 185 I HN 0.148 nan 8.210 nan 0.000 0.424 186 A N 0.166 122.767 122.820 -0.365 0.000 2.019 186 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 186 A C 2.205 179.689 177.584 -0.167 0.000 1.164 186 A CA 1.327 53.225 52.037 -0.232 0.000 0.644 186 A CB -0.451 18.582 19.000 0.057 0.000 0.805 186 A HN 0.494 nan 8.150 nan 0.000 0.449 187 Q N -0.374 119.331 119.800 -0.159 0.000 2.435 187 Q HA 0.015 4.355 4.340 -0.000 0.000 0.207 187 Q C 0.154 176.061 176.000 -0.155 0.000 0.956 187 Q CA -0.026 55.702 55.803 -0.125 0.000 0.917 187 Q CB 0.042 28.719 28.738 -0.101 0.000 0.997 187 Q HN 0.558 nan 8.270 nan 0.000 0.497 188 R N 2.176 122.541 120.500 -0.226 0.000 2.538 188 R HA -0.028 4.312 4.340 -0.000 0.000 0.282 188 R C -1.509 174.690 176.300 -0.168 0.000 1.009 188 R CA -0.816 55.140 56.100 -0.240 0.000 1.063 188 R CB 0.124 30.211 30.300 -0.354 0.000 0.945 188 R HN 0.079 nan 8.270 nan 0.000 0.414 189 P HA -0.237 nan 4.420 nan 0.000 0.216 189 P C 0.830 178.086 177.300 -0.074 0.000 1.150 189 P CA 1.589 64.638 63.100 -0.086 0.000 0.837 189 P CB 0.171 31.830 31.700 -0.069 0.000 0.786 190 A N -0.123 122.648 122.820 -0.082 0.000 1.969 190 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 190 A C 2.473 180.015 177.584 -0.070 0.000 1.169 190 A CA 1.605 53.610 52.037 -0.054 0.000 0.635 190 A CB -1.539 17.441 19.000 -0.032 0.000 0.810 190 A HN 0.078 nan 8.150 nan 0.000 0.445 191 V N -0.095 119.757 119.914 -0.104 0.000 2.261 191 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 191 V C 2.851 178.908 176.094 -0.063 0.000 1.047 191 V CA 1.989 64.227 62.300 -0.104 0.000 1.015 191 V CB -1.550 30.137 31.823 -0.227 0.000 0.642 191 V HN 0.576 nan 8.190 nan 0.000 0.446 192 G N -0.373 108.388 108.800 -0.065 0.000 2.440 192 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 192 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 192 G C 1.766 176.643 174.900 -0.039 0.000 1.154 192 G CA 1.116 46.193 45.100 -0.038 0.000 0.767 192 G HN 0.616 nan 8.290 nan 0.000 0.552 193 A N 1.085 123.878 122.820 -0.045 0.000 1.933 193 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 193 A C 2.802 180.341 177.584 -0.074 0.000 1.175 193 A CA 2.280 54.295 52.037 -0.036 0.000 0.628 193 A CB -0.719 18.273 19.000 -0.013 0.000 0.814 193 A HN 0.766 nan 8.150 nan 0.000 0.444 194 A N -0.251 122.477 122.820 -0.153 0.000 1.873 194 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 194 A C 2.165 179.609 177.584 -0.234 0.000 1.186 194 A CA 1.373 53.177 52.037 -0.389 0.000 0.616 194 A CB -0.594 18.127 19.000 -0.465 0.000 0.823 194 A HN 0.459 nan 8.150 nan 0.000 0.442 195 L N -0.748 120.417 121.223 -0.096 0.000 2.012 195 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 195 L C 2.666 179.529 176.870 -0.011 0.000 1.073 195 L CA 1.957 56.782 54.840 -0.025 0.000 0.748 195 L CB -0.466 41.602 42.059 0.015 0.000 0.891 195 L HN 0.405 nan 8.230 nan 0.000 0.431 196 K N 0.118 120.510 120.400 -0.014 0.000 2.026 196 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 196 K C 2.145 178.754 176.600 0.015 0.000 1.048 196 K CA 1.350 57.638 56.287 0.002 0.000 0.929 196 K CB -0.148 32.351 32.500 -0.001 0.000 0.713 196 K HN 0.281 nan 8.250 nan 0.000 0.439 197 A N 1.216 124.048 122.820 0.020 0.000 2.076 197 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 197 A C 1.309 178.959 177.584 0.111 0.000 1.160 197 A CA 1.552 53.635 52.037 0.077 0.000 0.653 197 A CB -0.287 18.801 19.000 0.147 0.000 0.801 197 A HN 0.427 nan 8.150 nan 0.000 0.455 198 E N -1.386 118.871 120.200 0.094 0.000 2.463 198 E HA 0.295 4.645 4.350 -0.000 0.000 0.193 198 E C 0.910 177.536 176.600 0.044 0.000 1.041 198 E CA 0.165 56.621 56.400 0.094 0.000 0.879 198 E CB -0.044 29.721 29.700 0.108 0.000 0.997 198 E HN 0.691 nan 8.360 nan 0.000 0.478 199 G N 1.805 110.624 108.800 0.033 0.000 2.176 199 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 199 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 199 G C 0.586 175.497 174.900 0.018 0.000 1.024 199 G CA 0.263 45.375 45.100 0.020 0.000 0.755 199 G HN 0.329 nan 8.290 nan 0.000 0.507 200 L N -1.000 120.235 121.223 0.020 0.000 2.808 200 L HA 0.640 4.980 4.340 -0.000 0.000 0.246 200 L C 1.250 178.134 176.870 0.023 0.000 1.153 200 L CA 0.466 55.318 54.840 0.021 0.000 0.956 200 L CB 0.149 42.221 42.059 0.021 0.000 1.270 200 L HN 0.485 nan 8.230 nan 0.000 0.528 201 A N 0.000 122.831 122.820 0.018 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.047 52.037 0.017 0.000 0.836 201 A CB 0.000 19.008 19.000 0.013 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486