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 1xi3_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLRNKLKLYV ITDRRLKPEV ESVREALEGG ATAIQMRIKN APTREMYEIG DATA SEQUENCE KTLRQLTREY DALFFVDDRV DVALAVDADG VQLGPEDMPI EVAKEIAPNL DATA SEQUENCE IIGASVYSLE EALEAEKKGA DYLGAGSVFP TXXXXDARVI GLEGLRKIVE DATA SEQUENCE SVKIPVVAIG GINKDNAREV LKTGVDGIAV ISAVMGAEDV RKATEELRKI DATA SEQUENCE VEEVLG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.534 175.510 0.039 0.000 1.280 2 N CA 0.000 53.069 53.050 0.032 0.000 0.885 2 N CB 0.000 38.508 38.487 0.035 0.000 1.341 3 L N 2.875 124.130 121.223 0.053 0.000 2.013 3 L HA 0.013 4.353 4.340 0.000 0.000 0.212 3 L C 2.363 179.252 176.870 0.033 0.000 1.073 3 L CA 2.130 57.009 54.840 0.064 0.000 0.753 3 L CB -0.579 41.537 42.059 0.096 0.000 0.890 3 L HN 0.399 nan 8.230 nan 0.000 0.432 4 R N -0.717 119.800 120.500 0.029 0.000 2.091 4 R HA -0.181 4.159 4.340 0.000 0.000 0.238 4 R C 2.000 178.306 176.300 0.011 0.000 1.136 4 R CA 1.777 57.885 56.100 0.015 0.000 0.959 4 R CB -0.234 30.077 30.300 0.019 0.000 0.856 4 R HN 0.537 nan 8.270 nan 0.000 0.437 5 N N -0.044 118.668 118.700 0.019 0.000 2.270 5 N HA -0.098 4.642 4.740 0.000 0.000 0.181 5 N C 1.427 176.951 175.510 0.023 0.000 1.016 5 N CA 1.009 54.071 53.050 0.019 0.000 0.870 5 N CB 0.049 38.547 38.487 0.019 0.000 0.979 5 N HN 0.053 nan 8.380 nan 0.000 0.431 6 K N 0.699 121.116 120.400 0.030 0.000 2.486 6 K HA 0.222 4.542 4.320 0.000 0.000 0.194 6 K C 1.827 178.457 176.600 0.050 0.000 1.033 6 K CA 0.014 56.325 56.287 0.039 0.000 1.004 6 K CB -0.278 32.250 32.500 0.047 0.000 0.798 6 K HN 0.293 nan 8.250 nan 0.000 0.495 7 L N 1.142 122.382 121.223 0.030 0.000 2.591 7 L HA 0.079 4.419 4.340 0.000 0.000 0.228 7 L C 2.308 179.213 176.870 0.058 0.000 1.133 7 L CA 0.489 55.350 54.840 0.036 0.000 0.880 7 L CB -0.291 41.708 42.059 -0.100 0.000 1.033 7 L HN 0.324 nan 8.230 nan 0.000 0.450 8 K N 0.521 120.947 120.400 0.043 0.000 2.057 8 K HA -0.133 4.187 4.320 0.000 0.000 0.207 8 K C 0.640 177.273 176.600 0.055 0.000 1.049 8 K CA 1.007 57.316 56.287 0.037 0.000 0.931 8 K CB 0.038 32.553 32.500 0.026 0.000 0.714 8 K HN 0.102 nan 8.250 nan 0.000 0.440 9 L N 1.155 122.418 121.223 0.068 0.000 2.388 9 L HA 0.315 4.655 4.340 0.000 0.000 0.267 9 L C -1.870 175.064 176.870 0.106 0.000 0.995 9 L CA -0.944 53.941 54.840 0.076 0.000 0.864 9 L CB 1.375 43.459 42.059 0.042 0.000 1.216 9 L HN 0.198 nan 8.230 nan 0.000 0.430 10 Y N 4.801 125.099 120.300 -0.004 0.000 2.369 10 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 10 Y C -0.884 175.029 175.900 0.022 0.000 0.961 10 Y CA -0.687 57.416 58.100 0.005 0.000 1.186 10 Y CB 1.252 39.686 38.460 -0.044 0.000 1.139 10 Y HN 0.347 nan 8.280 nan 0.000 0.494 11 V N 8.014 127.962 119.914 0.056 0.000 2.435 11 V HA 0.396 4.516 4.120 0.000 0.000 0.290 11 V C -0.130 176.012 176.094 0.080 0.000 1.030 11 V CA -0.721 61.625 62.300 0.076 0.000 0.881 11 V CB 1.525 33.357 31.823 0.016 0.000 0.983 11 V HN 0.632 nan 8.190 nan 0.000 0.445 12 I N 3.800 124.450 120.570 0.134 0.000 2.441 12 I HA 0.398 4.568 4.170 0.000 0.000 0.295 12 I C 0.739 176.914 176.117 0.098 0.000 0.994 12 I CA -0.466 60.920 61.300 0.145 0.000 1.144 12 I CB 2.363 40.475 38.000 0.188 0.000 1.314 12 I HN 0.729 nan 8.210 nan 0.000 0.445 13 T N 0.584 115.195 114.554 0.095 0.000 2.860 13 T HA 0.225 4.575 4.350 0.000 0.000 0.299 13 T C -0.415 174.325 174.700 0.066 0.000 1.045 13 T CA -0.353 61.790 62.100 0.072 0.000 1.071 13 T CB 1.331 70.244 68.868 0.076 0.000 0.985 13 T HN 0.619 nan 8.240 nan 0.000 0.537 14 D N 0.256 120.686 120.400 0.050 0.000 2.318 14 D HA 0.141 4.781 4.640 0.000 0.000 0.233 14 D C 1.064 177.385 176.300 0.035 0.000 1.348 14 D CA -0.744 53.283 54.000 0.045 0.000 0.983 14 D CB 0.893 41.720 40.800 0.044 0.000 1.416 14 D HN 0.758 nan 8.370 nan 0.000 0.558 15 R N 2.146 122.667 120.500 0.035 0.000 2.293 15 R HA 0.020 4.360 4.340 0.000 0.000 0.219 15 R C 1.209 177.523 176.300 0.023 0.000 1.091 15 R CA 0.551 56.667 56.100 0.027 0.000 1.004 15 R CB -0.030 30.287 30.300 0.028 0.000 0.865 15 R HN 0.153 nan 8.270 nan 0.000 0.469 16 R N 0.614 121.129 120.500 0.025 0.000 2.152 16 R HA -0.005 4.335 4.340 0.000 0.000 0.232 16 R C 1.762 178.073 176.300 0.019 0.000 1.117 16 R CA 1.298 57.410 56.100 0.022 0.000 0.981 16 R CB -0.169 30.145 30.300 0.023 0.000 0.870 16 R HN 0.318 nan 8.270 nan 0.000 0.451 17 L N -1.363 119.872 121.223 0.020 0.000 2.433 17 L HA 0.108 4.448 4.340 0.000 0.000 0.200 17 L C 0.280 177.158 176.870 0.014 0.000 1.059 17 L CA 0.343 55.193 54.840 0.017 0.000 0.835 17 L CB 0.394 42.465 42.059 0.019 0.000 1.076 17 L HN -0.193 nan 8.230 nan 0.000 0.481 18 K N -0.954 119.455 120.400 0.014 0.000 2.546 18 K HA 0.450 4.770 4.320 0.000 0.000 0.264 18 K C -2.712 173.895 176.600 0.011 0.000 0.937 18 K CA -1.354 54.939 56.287 0.010 0.000 0.833 18 K CB 2.172 34.676 32.500 0.006 0.000 1.378 18 K HN -0.256 nan 8.250 nan 0.000 0.432 19 P HA 0.241 nan 4.420 nan 0.000 0.272 19 P C 0.100 177.402 177.300 0.004 0.000 1.223 19 P CA -0.004 63.100 63.100 0.007 0.000 0.784 19 P CB 0.625 32.327 31.700 0.003 0.000 0.923 20 E N 0.538 120.742 120.200 0.007 0.000 2.047 20 E HA -0.113 4.237 4.350 0.000 0.000 0.191 20 E C 1.772 178.362 176.600 -0.017 0.000 0.987 20 E CA 1.152 57.556 56.400 0.006 0.000 0.799 20 E CB -0.744 28.969 29.700 0.022 0.000 0.752 20 E HN 0.120 nan 8.360 nan 0.000 0.449 21 V N 1.071 120.971 119.914 -0.023 0.000 2.307 21 V HA -0.264 3.856 4.120 0.000 0.000 0.245 21 V C 2.564 178.633 176.094 -0.041 0.000 1.045 21 V CA 2.359 64.634 62.300 -0.042 0.000 1.024 21 V CB -1.119 30.680 31.823 -0.040 0.000 0.651 21 V HN 0.479 nan 8.190 nan 0.000 0.449 22 E N 0.735 120.919 120.200 -0.028 0.000 2.058 22 E HA -0.304 4.046 4.350 0.000 0.000 0.194 22 E C 2.368 178.948 176.600 -0.034 0.000 0.997 22 E CA 2.114 58.498 56.400 -0.026 0.000 0.801 22 E CB -0.977 28.713 29.700 -0.016 0.000 0.746 22 E HN 0.859 nan 8.360 nan 0.000 0.450 23 S N -0.217 115.465 115.700 -0.030 0.000 2.387 23 S HA -0.072 4.398 4.470 0.000 0.000 0.226 23 S C 2.262 176.829 174.600 -0.054 0.000 1.026 23 S CA 1.219 59.400 58.200 -0.032 0.000 0.972 23 S CB -0.210 62.981 63.200 -0.015 0.000 0.814 23 S HN 0.363 nan 8.310 nan 0.000 0.477 24 V N 2.452 122.328 119.914 -0.063 0.000 2.343 24 V HA -0.126 3.994 4.120 0.000 0.000 0.247 24 V C 2.925 178.924 176.094 -0.158 0.000 1.051 24 V CA 2.097 64.338 62.300 -0.099 0.000 1.036 24 V CB -0.906 30.857 31.823 -0.099 0.000 0.654 24 V HN 0.531 nan 8.190 nan 0.000 0.451 25 R N 0.031 120.452 120.500 -0.132 0.000 2.094 25 R HA -0.204 4.136 4.340 0.000 0.000 0.239 25 R C 2.358 178.547 176.300 -0.187 0.000 1.137 25 R CA 1.927 57.935 56.100 -0.153 0.000 0.943 25 R CB -0.214 30.049 30.300 -0.061 0.000 0.850 25 R HN 0.467 nan 8.270 nan 0.000 0.433 26 E N 0.226 120.357 120.200 -0.114 0.000 2.077 26 E HA -0.178 4.172 4.350 0.000 0.000 0.193 26 E C 1.891 178.419 176.600 -0.120 0.000 0.989 26 E CA 1.396 57.741 56.400 -0.092 0.000 0.800 26 E CB -0.337 29.332 29.700 -0.053 0.000 0.746 26 E HN 0.498 nan 8.360 nan 0.000 0.452 27 A N 1.061 123.805 122.820 -0.126 0.000 1.902 27 A HA -0.123 4.198 4.320 0.000 0.000 0.217 27 A C 2.415 179.886 177.584 -0.189 0.000 1.181 27 A CA 1.028 52.993 52.037 -0.119 0.000 0.623 27 A CB -0.675 18.272 19.000 -0.088 0.000 0.818 27 A HN 0.170 nan 8.150 nan 0.000 0.443 28 L N -0.648 120.374 121.223 -0.334 0.000 2.017 28 L HA -0.175 4.165 4.340 0.000 0.000 0.208 28 L C 2.656 179.195 176.870 -0.552 0.000 1.073 28 L CA 1.286 55.781 54.840 -0.575 0.000 0.745 28 L CB -0.554 40.868 42.059 -1.062 0.000 0.894 28 L HN 0.329 nan 8.230 nan 0.000 0.432 29 E N 0.250 120.176 120.200 -0.456 0.000 2.130 29 E HA -0.204 4.146 4.350 0.000 0.000 0.196 29 E C 2.090 178.663 176.600 -0.045 0.000 0.998 29 E CA 1.478 57.813 56.400 -0.108 0.000 0.806 29 E CB -0.370 29.308 29.700 -0.037 0.000 0.738 29 E HN 0.545 nan 8.360 nan 0.000 0.459 30 G N -0.681 108.074 108.800 -0.075 0.000 2.744 30 G HA2 0.100 4.060 3.960 0.000 0.000 0.211 30 G HA3 0.100 4.060 3.960 0.000 0.000 0.211 30 G C 1.026 175.911 174.900 -0.026 0.000 1.143 30 G CA 0.618 45.695 45.100 -0.037 0.000 0.788 30 G HN 0.430 nan 8.290 nan 0.000 0.534 31 G N -1.471 107.306 108.800 -0.039 0.000 2.154 31 G HA2 0.202 4.162 3.960 0.000 0.000 0.186 31 G HA3 0.202 4.162 3.960 0.000 0.000 0.186 31 G C 0.429 175.318 174.900 -0.019 0.000 1.000 31 G CA 0.060 45.154 45.100 -0.011 0.000 0.664 31 G HN 1.241 nan 8.290 nan 0.000 0.513 32 A N 0.476 123.266 122.820 -0.050 0.000 2.540 32 A HA 0.569 4.889 4.320 0.000 0.000 0.239 32 A C 1.635 179.200 177.584 -0.031 0.000 1.061 32 A CA 1.769 53.782 52.037 -0.041 0.000 0.758 32 A CB 0.246 19.205 19.000 -0.069 0.000 0.991 32 A HN 1.573 nan 8.150 nan 0.000 0.502 33 T N -0.915 113.634 114.554 -0.009 0.000 3.014 33 T HA 0.537 4.887 4.350 0.000 0.000 0.250 33 T C 0.454 175.149 174.700 -0.008 0.000 1.060 33 T CA 0.684 62.787 62.100 0.004 0.000 1.040 33 T CB 0.011 68.893 68.868 0.024 0.000 0.971 33 T HN 1.707 nan 8.240 nan 0.000 0.497 34 A N 0.987 123.774 122.820 -0.055 0.000 2.520 34 A HA 0.717 5.037 4.320 0.000 0.000 0.298 34 A C -1.428 176.017 177.584 -0.231 0.000 1.051 34 A CA -0.861 51.102 52.037 -0.125 0.000 0.690 34 A CB 1.309 20.203 19.000 -0.176 0.000 1.281 34 A HN 0.263 nan 8.150 nan 0.000 0.402 35 I N 1.240 121.736 120.570 -0.124 0.000 2.545 35 I HA 0.449 4.619 4.170 0.000 0.000 0.292 35 I C -0.221 175.941 176.117 0.076 0.000 1.040 35 I CA -0.225 61.053 61.300 -0.036 0.000 1.068 35 I CB 1.797 39.839 38.000 0.070 0.000 1.251 35 I HN 0.871 nan 8.210 nan 0.000 0.424 36 Q N 6.304 126.136 119.800 0.053 0.000 2.333 36 Q HA 0.459 4.799 4.340 0.000 0.000 0.268 36 Q C -1.147 174.967 176.000 0.190 0.000 1.007 36 Q CA -0.657 55.245 55.803 0.165 0.000 0.810 36 Q CB 2.304 31.206 28.738 0.272 0.000 1.264 36 Q HN 0.693 nan 8.270 nan 0.000 0.452 37 M N 4.629 124.350 119.600 0.201 0.000 2.143 37 M HA 0.256 4.736 4.480 0.000 0.000 0.348 37 M C -0.873 175.497 176.300 0.117 0.000 1.375 37 M CA 0.137 55.554 55.300 0.196 0.000 1.124 37 M CB 0.274 33.042 32.600 0.280 0.000 1.669 37 M HN 0.538 nan 8.290 nan 0.000 0.469 38 R N 6.692 127.257 120.500 0.109 0.000 2.407 38 R HA 0.529 4.869 4.340 0.000 0.000 0.298 38 R C -1.989 174.356 176.300 0.074 0.000 1.166 38 R CA -0.329 55.824 56.100 0.089 0.000 1.006 38 R CB 0.714 31.070 30.300 0.095 0.000 1.145 38 R HN 0.795 nan 8.270 nan 0.000 0.538 39 I N 3.444 124.054 120.570 0.067 0.000 2.418 39 I HA 0.365 4.535 4.170 0.000 0.000 0.287 39 I C 0.015 176.161 176.117 0.048 0.000 1.008 39 I CA -0.585 60.749 61.300 0.057 0.000 1.104 39 I CB 1.767 39.803 38.000 0.061 0.000 1.264 39 I HN 0.505 nan 8.210 nan 0.000 0.438 40 K N 3.267 123.692 120.400 0.042 0.000 2.156 40 K HA 0.460 4.780 4.320 0.000 0.000 0.271 40 K C 0.277 176.896 176.600 0.032 0.000 0.995 40 K CA -0.531 55.777 56.287 0.035 0.000 0.890 40 K CB 0.190 32.709 32.500 0.031 0.000 1.073 40 K HN 0.820 nan 8.250 nan 0.000 0.454 41 N N -1.138 117.579 118.700 0.029 0.000 2.738 41 N HA -0.128 4.612 4.740 0.000 0.000 0.249 41 N C -0.396 175.131 175.510 0.028 0.000 1.047 41 N CA 0.626 53.691 53.050 0.025 0.000 0.707 41 N CB -1.177 37.323 38.487 0.021 0.000 0.937 41 N HN 1.105 nan 8.380 nan 0.000 0.545 42 A N -0.027 122.813 122.820 0.033 0.000 2.413 42 A HA 0.835 5.155 4.320 0.000 0.000 0.307 42 A C -2.320 175.286 177.584 0.038 0.000 1.087 42 A CA -1.386 50.672 52.037 0.035 0.000 0.750 42 A CB 1.248 20.273 19.000 0.041 0.000 1.296 42 A HN 0.030 nan 8.150 nan 0.000 0.423 43 P HA 0.167 nan 4.420 nan 0.000 0.269 43 P C 0.792 178.123 177.300 0.052 0.000 1.209 43 P CA 0.096 63.219 63.100 0.039 0.000 0.776 43 P CB 0.347 32.069 31.700 0.036 0.000 0.876 44 T N 0.955 115.538 114.554 0.049 0.000 2.759 44 T HA -0.187 4.163 4.350 0.000 0.000 0.269 44 T C 1.765 176.524 174.700 0.098 0.000 1.042 44 T CA 1.390 63.528 62.100 0.063 0.000 1.140 44 T CB -0.296 68.594 68.868 0.037 0.000 0.864 44 T HN 0.497 nan 8.240 nan 0.000 0.455 45 R N 0.948 121.497 120.500 0.082 0.000 2.091 45 R HA -0.144 4.196 4.340 0.000 0.000 0.238 45 R C 2.447 178.844 176.300 0.162 0.000 1.136 45 R CA 1.887 58.061 56.100 0.122 0.000 0.959 45 R CB -0.174 30.174 30.300 0.080 0.000 0.856 45 R HN 0.543 nan 8.270 nan 0.000 0.437 46 E N 0.162 120.425 120.200 0.105 0.000 2.047 46 E HA -0.206 4.144 4.350 0.000 0.000 0.191 46 E C 2.070 178.723 176.600 0.089 0.000 0.987 46 E CA 1.460 57.910 56.400 0.084 0.000 0.799 46 E CB -0.053 29.682 29.700 0.059 0.000 0.752 46 E HN 0.377 nan 8.360 nan 0.000 0.449 47 M N -0.214 119.447 119.600 0.102 0.000 2.106 47 M HA -0.205 4.275 4.480 0.000 0.000 0.259 47 M C 2.269 178.650 176.300 0.136 0.000 1.068 47 M CA 1.727 57.093 55.300 0.109 0.000 1.100 47 M CB -0.514 32.149 32.600 0.104 0.000 1.351 47 M HN 0.289 nan 8.290 nan 0.000 0.404 48 Y N 1.176 121.506 120.300 0.050 0.000 2.163 48 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 48 Y C 2.107 178.037 175.900 0.051 0.000 1.136 48 Y CA 1.847 59.978 58.100 0.052 0.000 1.147 48 Y CB -0.085 38.398 38.460 0.037 0.000 0.987 48 Y HN 0.214 nan 8.280 nan 0.000 0.509 49 E N 0.447 120.594 120.200 -0.088 0.000 2.051 49 E HA -0.203 4.147 4.350 0.000 0.000 0.192 49 E C 2.176 178.685 176.600 -0.151 0.000 0.991 49 E CA 1.761 58.051 56.400 -0.183 0.000 0.799 49 E CB -0.201 29.490 29.700 -0.015 0.000 0.748 49 E HN 0.565 nan 8.360 nan 0.000 0.449 50 I N 0.765 121.301 120.570 -0.057 0.000 2.226 50 I HA -0.176 3.994 4.170 0.000 0.000 0.245 50 I C 2.548 178.642 176.117 -0.039 0.000 1.100 50 I CA 1.110 62.390 61.300 -0.034 0.000 1.374 50 I CB -0.567 37.442 38.000 0.015 0.000 1.057 50 I HN 0.178 nan 8.210 nan 0.000 0.413 51 G N 1.001 109.805 108.800 0.007 0.000 2.440 51 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 51 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 51 G C 1.758 176.643 174.900 -0.025 0.000 1.154 51 G CA 0.501 45.674 45.100 0.121 0.000 0.767 51 G HN 0.211 nan 8.290 nan 0.000 0.552 52 K N 0.150 120.432 120.400 -0.196 0.000 2.057 52 K HA -0.067 4.253 4.320 0.000 0.000 0.207 52 K C 2.727 179.215 176.600 -0.186 0.000 1.049 52 K CA 1.554 57.706 56.287 -0.226 0.000 0.931 52 K CB -0.807 31.463 32.500 -0.383 0.000 0.714 52 K HN 0.265 nan 8.250 nan 0.000 0.440 53 T N 2.541 116.988 114.554 -0.177 0.000 2.708 53 T HA -0.073 4.277 4.350 0.000 0.000 0.266 53 T C 2.025 176.591 174.700 -0.223 0.000 1.037 53 T CA 1.019 63.025 62.100 -0.157 0.000 1.146 53 T CB -0.192 68.606 68.868 -0.116 0.000 0.865 53 T HN 0.118 nan 8.240 nan 0.000 0.435 54 L N 0.616 121.650 121.223 -0.315 0.000 2.141 54 L HA -0.036 4.304 4.340 0.000 0.000 0.209 54 L C 2.789 179.145 176.870 -0.856 0.000 1.094 54 L CA 0.967 55.468 54.840 -0.565 0.000 0.763 54 L CB -0.487 41.172 42.059 -0.667 0.000 0.908 54 L HN 0.131 nan 8.230 nan 0.000 0.437 55 R N 0.746 120.814 120.500 -0.720 0.000 2.073 55 R HA -0.216 4.124 4.340 0.000 0.000 0.234 55 R C 2.272 178.422 176.300 -0.250 0.000 1.134 55 R CA 1.807 57.644 56.100 -0.438 0.000 0.952 55 R CB -0.483 29.758 30.300 -0.098 0.000 0.850 55 R HN 0.363 nan 8.270 nan 0.000 0.433 56 Q N -0.198 119.486 119.800 -0.194 0.000 2.050 56 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 56 Q C 2.106 178.047 176.000 -0.097 0.000 0.980 56 Q CA 1.870 57.602 55.803 -0.117 0.000 0.840 56 Q CB -0.137 28.544 28.738 -0.095 0.000 0.898 56 Q HN 0.446 nan 8.270 nan 0.000 0.424 57 L N 0.289 121.441 121.223 -0.119 0.000 1.989 57 L HA -0.217 4.123 4.340 0.000 0.000 0.211 57 L C 2.803 179.687 176.870 0.023 0.000 1.071 57 L CA 1.878 56.700 54.840 -0.030 0.000 0.749 57 L CB -0.941 41.065 42.059 -0.088 0.000 0.890 57 L HN 0.509 nan 8.230 nan 0.000 0.431 58 T N -2.536 111.943 114.554 -0.126 0.000 2.720 58 T HA -0.266 4.084 4.350 0.000 0.000 0.268 58 T C 1.961 176.663 174.700 0.003 0.000 1.037 58 T CA 1.189 63.245 62.100 -0.074 0.000 1.144 58 T CB -0.409 68.362 68.868 -0.161 0.000 0.864 58 T HN 0.249 nan 8.240 nan 0.000 0.444 59 R N 0.995 121.474 120.500 -0.035 0.000 2.096 59 R HA -0.035 4.305 4.340 0.000 0.000 0.235 59 R C 2.721 179.009 176.300 -0.021 0.000 1.127 59 R CA 1.593 57.679 56.100 -0.023 0.000 0.968 59 R CB -0.316 29.961 30.300 -0.038 0.000 0.861 59 R HN 0.668 nan 8.270 nan 0.000 0.440 60 E N -0.207 119.980 120.200 -0.021 0.000 2.153 60 E HA -0.195 4.155 4.350 0.000 0.000 0.194 60 E C 0.528 176.991 176.600 -0.229 0.000 0.988 60 E CA 1.114 57.441 56.400 -0.121 0.000 0.811 60 E CB 0.141 29.758 29.700 -0.138 0.000 0.746 60 E HN 0.430 nan 8.360 nan 0.000 0.466 61 Y N 0.182 120.449 120.300 -0.055 0.000 2.485 61 Y HA 0.098 4.648 4.550 0.000 0.000 0.260 61 Y C 0.070 175.947 175.900 -0.037 0.000 1.173 61 Y CA 0.456 58.530 58.100 -0.044 0.000 1.252 61 Y CB 0.603 39.035 38.460 -0.047 0.000 1.123 61 Y HN -0.146 nan 8.280 nan 0.000 0.524 62 D N -0.226 120.213 120.400 0.065 0.000 2.772 62 D HA -0.141 4.499 4.640 0.000 0.000 0.233 62 D C 0.257 176.580 176.300 0.040 0.000 1.143 62 D CA 0.546 54.566 54.000 0.032 0.000 0.700 62 D CB -1.355 39.456 40.800 0.018 0.000 1.076 62 D HN 0.501 nan 8.370 nan 0.000 0.430 63 A N -0.452 122.394 122.820 0.044 0.000 2.312 63 A HA 0.763 5.083 4.320 0.000 0.000 0.328 63 A C 0.344 177.923 177.584 -0.009 0.000 1.158 63 A CA -0.616 51.432 52.037 0.018 0.000 0.821 63 A CB 1.030 20.034 19.000 0.006 0.000 1.170 63 A HN 0.440 nan 8.150 nan 0.000 0.490 64 L N 1.070 122.279 121.223 -0.024 0.000 2.439 64 L HA 0.283 4.623 4.340 0.000 0.000 0.269 64 L C -0.596 176.207 176.870 -0.112 0.000 1.179 64 L CA 0.099 54.873 54.840 -0.110 0.000 0.828 64 L CB 0.458 42.468 42.059 -0.082 0.000 1.106 64 L HN 0.707 nan 8.230 nan 0.000 0.467 65 F N 3.048 122.700 119.950 -0.497 0.000 2.507 65 F HA 0.554 5.081 4.527 0.000 0.000 0.328 65 F C -1.060 174.366 175.800 -0.622 0.000 1.136 65 F CA -1.163 56.598 58.000 -0.398 0.000 0.930 65 F CB 1.012 39.880 39.000 -0.220 0.000 1.166 65 F HN 0.051 nan 8.300 nan 0.000 0.436 66 F N 4.524 124.221 119.950 -0.422 0.000 2.561 66 F HA 0.721 5.249 4.527 0.000 0.000 0.321 66 F C -0.547 174.913 175.800 -0.566 0.000 1.065 66 F CA -1.207 56.567 58.000 -0.376 0.000 0.934 66 F CB 2.001 40.990 39.000 -0.018 0.000 1.215 66 F HN 0.101 nan 8.300 nan 0.000 0.471 67 V N 1.098 120.892 119.914 -0.201 0.000 2.459 67 V HA 0.235 4.356 4.120 0.000 0.000 0.295 67 V C -0.757 175.356 176.094 0.031 0.000 1.029 67 V CA -0.869 61.351 62.300 -0.134 0.000 0.874 67 V CB 1.712 33.442 31.823 -0.156 0.000 0.985 67 V HN 0.646 nan 8.190 nan 0.000 0.438 68 D N 3.842 124.275 120.400 0.055 0.000 2.383 68 D HA 0.244 4.884 4.640 0.000 0.000 0.252 68 D C 0.818 177.144 176.300 0.043 0.000 1.166 68 D CA 1.019 55.058 54.000 0.066 0.000 0.879 68 D CB 0.717 41.562 40.800 0.075 0.000 1.164 68 D HN 0.738 nan 8.370 nan 0.000 0.462 69 D N 2.163 122.584 120.400 0.035 0.000 3.884 69 D HA -0.238 4.402 4.640 0.000 0.000 0.205 69 D C -0.414 175.900 176.300 0.023 0.000 1.191 69 D CA 1.089 55.105 54.000 0.026 0.000 2.350 69 D CB -0.571 40.247 40.800 0.029 0.000 1.204 69 D HN 0.450 nan 8.370 nan 0.000 0.432 70 R N 1.169 121.685 120.500 0.025 0.000 2.351 70 R HA 0.292 4.632 4.340 0.000 0.000 0.321 70 R C 1.405 177.718 176.300 0.022 0.000 1.182 70 R CA 0.068 56.183 56.100 0.025 0.000 1.011 70 R CB 0.351 30.672 30.300 0.034 0.000 1.048 70 R HN 0.244 nan 8.270 nan 0.000 0.490 71 V N 2.411 122.337 119.914 0.020 0.000 2.515 71 V HA -0.261 3.859 4.120 0.000 0.000 0.250 71 V C 2.008 178.115 176.094 0.023 0.000 1.058 71 V CA 2.165 64.477 62.300 0.019 0.000 1.064 71 V CB -0.381 31.452 31.823 0.016 0.000 0.675 71 V HN 0.645 nan 8.190 nan 0.000 0.461 72 D N 0.610 121.024 120.400 0.024 0.000 2.097 72 D HA -0.165 4.475 4.640 0.000 0.000 0.195 72 D C 2.059 178.388 176.300 0.048 0.000 0.989 72 D CA 1.615 55.632 54.000 0.028 0.000 0.827 72 D CB -0.868 39.944 40.800 0.020 0.000 0.966 72 D HN 0.343 nan 8.370 nan 0.000 0.456 73 V N 1.693 121.642 119.914 0.058 0.000 2.295 73 V HA -0.196 3.924 4.120 0.000 0.000 0.246 73 V C 2.963 179.105 176.094 0.080 0.000 1.049 73 V CA 1.907 64.264 62.300 0.095 0.000 1.024 73 V CB -1.064 30.812 31.823 0.089 0.000 0.648 73 V HN 0.394 nan 8.190 nan 0.000 0.447 74 A N -0.133 122.702 122.820 0.025 0.000 1.892 74 A HA -0.208 4.112 4.320 0.000 0.000 0.218 74 A C 2.239 179.838 177.584 0.026 0.000 1.188 74 A CA 2.091 54.120 52.037 -0.015 0.000 0.631 74 A CB -0.603 18.378 19.000 -0.030 0.000 0.822 74 A HN 0.504 nan 8.150 nan 0.000 0.447 75 L N -1.027 120.219 121.223 0.038 0.000 2.027 75 L HA -0.171 4.169 4.340 0.000 0.000 0.206 75 L C 3.111 180.026 176.870 0.075 0.000 1.074 75 L CA 1.069 55.936 54.840 0.045 0.000 0.745 75 L CB -0.547 41.532 42.059 0.034 0.000 0.898 75 L HN 0.441 nan 8.230 nan 0.000 0.433 76 A N -0.124 122.759 122.820 0.105 0.000 1.933 76 A HA -0.140 4.180 4.320 0.000 0.000 0.218 76 A C 2.053 179.792 177.584 0.259 0.000 1.175 76 A CA 1.803 53.942 52.037 0.169 0.000 0.628 76 A CB -0.692 18.421 19.000 0.188 0.000 0.814 76 A HN 0.358 nan 8.150 nan 0.000 0.444 77 V N -3.649 116.391 119.914 0.210 0.000 3.596 77 V HA 0.240 4.360 4.120 0.000 0.000 0.289 77 V C 0.409 176.585 176.094 0.135 0.000 1.336 77 V CA 0.866 63.265 62.300 0.165 0.000 1.137 77 V CB -0.528 31.396 31.823 0.168 0.000 0.966 77 V HN 0.475 nan 8.190 nan 0.000 0.428 78 D N 0.764 121.226 120.400 0.104 0.000 2.723 78 D HA -0.174 4.466 4.640 0.000 0.000 0.236 78 D C 0.501 176.846 176.300 0.075 0.000 1.138 78 D CA 0.899 54.942 54.000 0.071 0.000 0.676 78 D CB -1.121 39.715 40.800 0.060 0.000 1.069 78 D HN 1.161 nan 8.370 nan 0.000 0.430 79 A N 0.146 122.999 122.820 0.055 0.000 2.448 79 A HA 0.164 4.484 4.320 0.000 0.000 0.239 79 A C 1.438 178.962 177.584 -0.102 0.000 1.080 79 A CA 0.505 52.524 52.037 -0.030 0.000 0.779 79 A CB 0.398 19.209 19.000 -0.315 0.000 1.026 79 A HN 0.278 nan 8.150 nan 0.000 0.499 80 D N 0.296 120.564 120.400 -0.219 0.000 2.178 80 D HA 0.134 4.774 4.640 0.000 0.000 0.202 80 D C 0.939 177.125 176.300 -0.191 0.000 0.974 80 D CA 1.887 55.739 54.000 -0.246 0.000 0.841 80 D CB 0.150 40.717 40.800 -0.390 0.000 0.953 80 D HN 0.741 nan 8.370 nan 0.000 0.478 81 G N -0.784 107.872 108.800 -0.240 0.000 2.548 81 G HA2 0.426 4.386 3.960 0.000 0.000 0.301 81 G HA3 0.426 4.386 3.960 0.000 0.000 0.301 81 G C -1.990 173.056 174.900 0.244 0.000 1.349 81 G CA -0.371 44.825 45.100 0.159 0.000 0.792 81 G HN 0.051 nan 8.290 nan 0.000 0.481 82 V N -0.581 119.517 119.914 0.306 0.000 2.841 82 V HA 0.768 4.888 4.120 0.000 0.000 0.310 82 V C -1.162 175.015 176.094 0.139 0.000 1.090 82 V CA -0.689 61.718 62.300 0.179 0.000 0.930 82 V CB 2.037 33.903 31.823 0.071 0.000 1.014 82 V HN 0.984 nan 8.190 nan 0.000 0.425 83 Q N 4.441 124.295 119.800 0.089 0.000 2.271 83 Q HA 0.708 5.048 4.340 0.000 0.000 0.258 83 Q C -1.714 174.269 176.000 -0.029 0.000 0.936 83 Q CA -0.119 55.672 55.803 -0.020 0.000 0.909 83 Q CB 1.560 30.311 28.738 0.022 0.000 1.253 83 Q HN 0.761 nan 8.270 nan 0.000 0.440 84 L N 3.127 124.303 121.223 -0.078 0.000 2.381 84 L HA 0.832 5.172 4.340 0.000 0.000 0.274 84 L C 0.253 177.097 176.870 -0.043 0.000 0.988 84 L CA -0.925 53.888 54.840 -0.045 0.000 0.824 84 L CB 2.204 44.235 42.059 -0.047 0.000 1.263 84 L HN 0.773 nan 8.230 nan 0.000 0.410 85 G N 1.533 110.334 108.800 0.002 0.000 2.820 85 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 85 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 85 G C -2.244 172.680 174.900 0.040 0.000 1.323 85 G CA -1.177 43.951 45.100 0.047 0.000 1.055 85 G HN 0.384 nan 8.290 nan 0.000 0.520 86 P HA 0.010 nan 4.420 nan 0.000 0.219 86 P C 1.278 178.582 177.300 0.007 0.000 1.146 86 P CA 0.821 63.938 63.100 0.027 0.000 0.808 86 P CB 0.319 32.030 31.700 0.018 0.000 0.779 87 E N -0.998 119.207 120.200 0.007 0.000 2.463 87 E HA 0.070 4.421 4.350 0.000 0.000 0.193 87 E C 0.217 176.821 176.600 0.005 0.000 1.041 87 E CA 0.095 56.496 56.400 0.001 0.000 0.879 87 E CB -0.480 29.219 29.700 -0.002 0.000 0.997 87 E HN 0.427 nan 8.360 nan 0.000 0.478 88 D N -0.463 119.942 120.400 0.007 0.000 2.569 88 D HA 0.344 4.984 4.640 0.000 0.000 0.266 88 D C 0.259 176.560 176.300 0.002 0.000 1.164 88 D CA -0.937 53.067 54.000 0.006 0.000 1.071 88 D CB 0.382 41.187 40.800 0.008 0.000 1.183 88 D HN 0.077 nan 8.370 nan 0.000 0.613 89 M N 1.202 120.804 119.600 0.002 0.000 2.248 89 M HA 0.122 4.602 4.480 0.000 0.000 0.343 89 M C -2.343 173.954 176.300 -0.005 0.000 1.243 89 M CA -0.547 54.753 55.300 -0.000 0.000 1.025 89 M CB 0.363 32.964 32.600 0.001 0.000 1.759 89 M HN -0.019 nan 8.290 nan 0.000 0.452 90 P HA 0.033 nan 4.420 nan 0.000 0.266 90 P C 0.609 177.902 177.300 -0.012 0.000 1.195 90 P CA 0.206 63.301 63.100 -0.009 0.000 0.768 90 P CB 0.351 32.047 31.700 -0.007 0.000 0.838 91 I N 2.045 122.603 120.570 -0.019 0.000 2.151 91 I HA -0.299 3.871 4.170 0.000 0.000 0.243 91 I C 2.305 178.413 176.117 -0.015 0.000 1.080 91 I CA 1.674 62.960 61.300 -0.024 0.000 1.339 91 I CB -0.548 37.430 38.000 -0.036 0.000 1.039 91 I HN 0.529 nan 8.210 nan 0.000 0.409 92 E N 1.175 121.368 120.200 -0.012 0.000 2.150 92 E HA -0.151 4.199 4.350 0.000 0.000 0.193 92 E C 2.186 178.784 176.600 -0.004 0.000 0.985 92 E CA 1.444 57.840 56.400 -0.007 0.000 0.814 92 E CB -0.731 28.965 29.700 -0.007 0.000 0.752 92 E HN 0.392 nan 8.360 nan 0.000 0.466 93 V N 2.013 121.924 119.914 -0.004 0.000 2.379 93 V HA -0.130 3.990 4.120 0.000 0.000 0.245 93 V C 2.767 178.862 176.094 0.001 0.000 1.044 93 V CA 1.624 63.923 62.300 -0.001 0.000 1.036 93 V CB -0.841 30.981 31.823 -0.002 0.000 0.664 93 V HN 0.419 nan 8.190 nan 0.000 0.453 94 A N 0.011 122.831 122.820 -0.000 0.000 1.908 94 A HA -0.268 4.052 4.320 0.000 0.000 0.218 94 A C 2.286 179.874 177.584 0.007 0.000 1.181 94 A CA 2.106 54.145 52.037 0.003 0.000 0.627 94 A CB -0.468 18.532 19.000 0.001 0.000 0.818 94 A HN 0.538 nan 8.150 nan 0.000 0.445 95 K N -0.903 119.499 120.400 0.004 0.000 2.097 95 K HA -0.173 4.147 4.320 0.000 0.000 0.206 95 K C 2.084 178.689 176.600 0.008 0.000 1.049 95 K CA 1.472 57.764 56.287 0.008 0.000 0.933 95 K CB -0.072 32.431 32.500 0.005 0.000 0.717 95 K HN 0.544 nan 8.250 nan 0.000 0.442 96 E N 1.601 121.805 120.200 0.006 0.000 2.047 96 E HA -0.154 4.196 4.350 0.000 0.000 0.191 96 E C 1.771 178.375 176.600 0.007 0.000 0.987 96 E CA 1.177 57.580 56.400 0.006 0.000 0.799 96 E CB -0.090 29.612 29.700 0.003 0.000 0.752 96 E HN 0.455 nan 8.360 nan 0.000 0.449 97 I N -2.942 117.632 120.570 0.007 0.000 3.059 97 I HA 0.313 4.483 4.170 0.000 0.000 0.270 97 I C 0.822 176.945 176.117 0.011 0.000 1.238 97 I CA 0.623 61.928 61.300 0.008 0.000 1.478 97 I CB 0.335 38.339 38.000 0.007 0.000 1.097 97 I HN 0.081 nan 8.210 nan 0.000 0.455 98 A N 2.148 124.976 122.820 0.013 0.000 3.370 98 A HA 0.509 4.829 4.320 0.000 0.000 0.295 98 A C -1.930 175.665 177.584 0.020 0.000 1.030 98 A CA -0.781 51.267 52.037 0.017 0.000 0.883 98 A CB -0.182 18.830 19.000 0.019 0.000 1.191 98 A HN 0.114 nan 8.150 nan 0.000 0.507 99 P HA -0.089 nan 4.420 nan 0.000 0.226 99 P C 0.430 177.745 177.300 0.024 0.000 1.153 99 P CA 1.017 64.129 63.100 0.019 0.000 0.777 99 P CB 0.259 31.968 31.700 0.015 0.000 0.794 100 N N -0.623 118.092 118.700 0.025 0.000 2.353 100 N HA 0.095 4.835 4.740 0.000 0.000 0.185 100 N C 0.706 176.238 175.510 0.036 0.000 1.098 100 N CA 0.126 53.193 53.050 0.028 0.000 0.872 100 N CB -0.011 38.490 38.487 0.023 0.000 0.970 100 N HN 0.249 nan 8.380 nan 0.000 0.467 101 L N 1.336 122.583 121.223 0.041 0.000 2.397 101 L HA 0.285 4.625 4.340 0.000 0.000 0.271 101 L C 0.514 177.440 176.870 0.094 0.000 1.148 101 L CA -0.406 54.468 54.840 0.058 0.000 0.825 101 L CB 1.007 43.098 42.059 0.053 0.000 1.117 101 L HN -0.122 nan 8.230 nan 0.000 0.456 102 I N 3.911 124.572 120.570 0.151 0.000 2.556 102 I HA 0.060 4.230 4.170 0.000 0.000 0.284 102 I C -0.023 176.244 176.117 0.250 0.000 1.114 102 I CA -0.028 61.418 61.300 0.243 0.000 1.418 102 I CB 0.673 38.919 38.000 0.409 0.000 1.394 102 I HN 0.297 nan 8.210 nan 0.000 0.552 103 I N 5.836 126.484 120.570 0.130 0.000 2.330 103 I HA 0.332 4.502 4.170 0.000 0.000 0.289 103 I C 0.665 176.624 176.117 -0.263 0.000 1.001 103 I CA -0.117 61.177 61.300 -0.009 0.000 1.193 103 I CB 0.848 38.825 38.000 -0.039 0.000 1.345 103 I HN 0.563 nan 8.210 nan 0.000 0.461 104 G N 4.694 113.188 108.800 -0.510 0.000 2.367 104 G HA2 0.668 4.628 3.960 0.000 0.000 0.314 104 G HA3 0.668 4.628 3.960 0.000 0.000 0.314 104 G C -0.737 173.794 174.900 -0.615 0.000 1.130 104 G CA -0.427 43.911 45.100 -1.270 0.000 0.864 104 G HN 0.728 nan 8.290 nan 0.000 0.486 105 A N 1.563 124.047 122.820 -0.561 0.000 2.318 105 A HA 0.713 5.034 4.320 0.000 0.000 0.317 105 A C 0.255 177.665 177.584 -0.290 0.000 1.159 105 A CA -0.525 51.325 52.037 -0.311 0.000 0.799 105 A CB 1.269 20.134 19.000 -0.226 0.000 1.194 105 A HN 0.639 nan 8.150 nan 0.000 0.479 106 S N 1.209 116.781 115.700 -0.214 0.000 2.439 106 S HA 0.479 4.949 4.470 0.000 0.000 0.282 106 S C 0.102 174.525 174.600 -0.295 0.000 1.170 106 S CA -0.329 57.713 58.200 -0.263 0.000 1.054 106 S CB 0.409 63.531 63.200 -0.129 0.000 0.956 106 S HN 1.391 nan 8.310 nan 0.000 0.490 107 V N 2.015 121.640 119.914 -0.481 0.000 2.789 107 V HA 0.635 4.755 4.120 0.000 0.000 0.311 107 V C -1.260 174.519 176.094 -0.525 0.000 1.073 107 V CA -0.805 61.301 62.300 -0.323 0.000 0.921 107 V CB 1.319 33.033 31.823 -0.181 0.000 1.009 107 V HN 0.828 nan 8.190 nan 0.000 0.426 108 Y N 2.543 122.809 120.300 -0.057 0.000 2.707 108 Y HA 0.640 5.190 4.550 0.000 0.000 0.249 108 Y C 0.847 176.718 175.900 -0.047 0.000 1.166 108 Y CA 0.295 58.364 58.100 -0.052 0.000 1.184 108 Y CB 0.843 39.277 38.460 -0.044 0.000 1.240 108 Y HN 1.030 nan 8.280 nan 0.000 0.547 109 S N -1.769 113.960 115.700 0.048 0.000 2.595 109 S HA 0.224 4.694 4.470 0.000 0.000 0.270 109 S C -0.113 174.480 174.600 -0.012 0.000 1.145 109 S CA -0.870 57.342 58.200 0.018 0.000 0.825 109 S CB 0.864 64.083 63.200 0.032 0.000 1.107 109 S HN 0.043 nan 8.310 nan 0.000 0.461 110 L N 1.461 122.675 121.223 -0.016 0.000 2.012 110 L HA 0.051 4.391 4.340 0.000 0.000 0.210 110 L C 2.521 179.380 176.870 -0.019 0.000 1.073 110 L CA 2.860 57.687 54.840 -0.023 0.000 0.748 110 L CB -1.054 40.993 42.059 -0.019 0.000 0.891 110 L HN 1.033 nan 8.230 nan 0.000 0.431 111 E N 0.143 120.337 120.200 -0.010 0.000 2.058 111 E HA -0.254 4.096 4.350 0.000 0.000 0.194 111 E C 2.056 178.650 176.600 -0.011 0.000 0.997 111 E CA 1.970 58.365 56.400 -0.009 0.000 0.801 111 E CB -0.272 29.425 29.700 -0.004 0.000 0.746 111 E HN 0.658 nan 8.360 nan 0.000 0.450 112 E N -0.242 119.955 120.200 -0.005 0.000 2.077 112 E HA -0.184 4.166 4.350 0.000 0.000 0.193 112 E C 2.050 178.631 176.600 -0.033 0.000 0.989 112 E CA 0.955 57.352 56.400 -0.006 0.000 0.800 112 E CB -0.254 29.460 29.700 0.024 0.000 0.746 112 E HN 0.393 nan 8.360 nan 0.000 0.452 113 A N 1.307 124.101 122.820 -0.044 0.000 1.883 113 A HA -0.193 4.127 4.320 0.000 0.000 0.217 113 A C 2.210 179.766 177.584 -0.047 0.000 1.186 113 A CA 1.259 53.261 52.037 -0.059 0.000 0.624 113 A CB -0.723 18.241 19.000 -0.061 0.000 0.822 113 A HN 0.137 nan 8.150 nan 0.000 0.444 114 L N -1.010 120.192 121.223 -0.034 0.000 2.093 114 L HA -0.148 4.192 4.340 0.000 0.000 0.208 114 L C 2.814 179.668 176.870 -0.026 0.000 1.085 114 L CA 1.569 56.392 54.840 -0.027 0.000 0.755 114 L CB -0.615 41.432 42.059 -0.021 0.000 0.904 114 L HN 0.574 nan 8.230 nan 0.000 0.435 115 E N 0.264 120.449 120.200 -0.025 0.000 2.047 115 E HA -0.201 4.149 4.350 0.000 0.000 0.191 115 E C 2.264 178.846 176.600 -0.031 0.000 0.987 115 E CA 1.120 57.507 56.400 -0.023 0.000 0.799 115 E CB -0.217 29.472 29.700 -0.018 0.000 0.752 115 E HN 0.547 nan 8.360 nan 0.000 0.449 116 A N 0.669 123.464 122.820 -0.042 0.000 1.902 116 A HA -0.212 4.108 4.320 0.000 0.000 0.217 116 A C 2.323 179.873 177.584 -0.056 0.000 1.181 116 A CA 2.056 54.058 52.037 -0.058 0.000 0.623 116 A CB -0.826 18.123 19.000 -0.085 0.000 0.818 116 A HN 0.637 nan 8.150 nan 0.000 0.443 117 E N -0.144 120.026 120.200 -0.050 0.000 2.085 117 E HA -0.262 4.088 4.350 0.000 0.000 0.194 117 E C 2.094 178.678 176.600 -0.027 0.000 0.994 117 E CA 1.578 57.955 56.400 -0.038 0.000 0.801 117 E CB -0.166 29.515 29.700 -0.032 0.000 0.743 117 E HN 0.616 nan 8.360 nan 0.000 0.453 118 K N 0.428 120.813 120.400 -0.024 0.000 2.103 118 K HA -0.154 4.167 4.320 0.000 0.000 0.207 118 K C 1.903 178.493 176.600 -0.017 0.000 1.048 118 K CA 1.290 57.567 56.287 -0.017 0.000 0.930 118 K CB 0.096 32.587 32.500 -0.015 0.000 0.716 118 K HN -0.026 nan 8.250 nan 0.000 0.444 119 K N -0.870 119.517 120.400 -0.022 0.000 2.439 119 K HA -0.028 4.293 4.320 0.000 0.000 0.197 119 K C 0.877 177.465 176.600 -0.020 0.000 1.041 119 K CA 1.020 57.294 56.287 -0.020 0.000 0.970 119 K CB 0.452 32.938 32.500 -0.025 0.000 0.773 119 K HN 0.515 nan 8.250 nan 0.000 0.479 120 G N 0.999 109.785 108.800 -0.022 0.000 2.135 120 G HA2 -0.204 3.756 3.960 0.000 0.000 0.183 120 G HA3 -0.204 3.756 3.960 0.000 0.000 0.183 120 G C 0.187 175.072 174.900 -0.025 0.000 1.004 120 G CA -0.062 45.028 45.100 -0.017 0.000 0.677 120 G HN 0.444 nan 8.290 nan 0.000 0.512 121 A N 0.018 122.808 122.820 -0.050 0.000 2.531 121 A HA 0.463 4.783 4.320 0.000 0.000 0.236 121 A C 1.267 178.820 177.584 -0.051 0.000 1.062 121 A CA 1.056 53.041 52.037 -0.087 0.000 0.760 121 A CB 0.300 19.216 19.000 -0.140 0.000 0.995 121 A HN 0.275 nan 8.150 nan 0.000 0.501 122 D N -0.471 119.907 120.400 -0.037 0.000 2.240 122 D HA 0.112 4.752 4.640 0.000 0.000 0.206 122 D C 0.071 176.452 176.300 0.135 0.000 0.963 122 D CA 1.789 55.831 54.000 0.069 0.000 0.863 122 D CB 0.097 40.993 40.800 0.160 0.000 0.973 122 D HN 0.730 nan 8.370 nan 0.000 0.501 123 Y N -1.411 118.862 120.300 -0.045 0.000 2.670 123 Y HA 0.566 5.117 4.550 0.000 0.000 0.334 123 Y C -1.745 174.081 175.900 -0.123 0.000 1.185 123 Y CA -1.389 56.662 58.100 -0.081 0.000 1.053 123 Y CB 0.799 39.202 38.460 -0.095 0.000 1.298 123 Y HN -0.359 nan 8.280 nan 0.000 0.459 124 L N 1.991 123.178 121.223 -0.059 0.000 2.346 124 L HA 0.750 5.090 4.340 0.000 0.000 0.276 124 L C 0.182 176.989 176.870 -0.105 0.000 1.006 124 L CA -1.210 53.524 54.840 -0.177 0.000 0.817 124 L CB 2.215 44.199 42.059 -0.125 0.000 1.272 124 L HN 1.045 nan 8.230 nan 0.000 0.421 125 G N 1.839 110.500 108.800 -0.230 0.000 2.475 125 G HA2 0.559 4.519 3.960 0.000 0.000 0.322 125 G HA3 0.559 4.519 3.960 0.000 0.000 0.322 125 G C -0.286 174.441 174.900 -0.289 0.000 1.044 125 G CA -0.227 44.728 45.100 -0.242 0.000 1.047 125 G HN 0.679 nan 8.290 nan 0.000 0.436 126 A N 2.164 124.841 122.820 -0.239 0.000 2.252 126 A HA 0.949 5.269 4.320 0.000 0.000 0.309 126 A C 0.640 178.075 177.584 -0.249 0.000 1.285 126 A CA 0.149 52.036 52.037 -0.250 0.000 0.900 126 A CB 1.012 19.909 19.000 -0.172 0.000 1.157 126 A HN 1.461 nan 8.150 nan 0.000 0.536 127 G N 0.155 108.768 108.800 -0.312 0.000 2.561 127 G HA2 0.485 4.445 3.960 0.000 0.000 0.310 127 G HA3 0.485 4.445 3.960 0.000 0.000 0.310 127 G C -0.803 174.042 174.900 -0.092 0.000 1.292 127 G CA -0.429 44.549 45.100 -0.204 0.000 0.811 127 G HN 0.686 nan 8.290 nan 0.000 0.482 128 S N -0.203 115.538 115.700 0.068 0.000 2.505 128 S HA 0.287 4.757 4.470 0.000 0.000 0.276 128 S C 1.616 176.162 174.600 -0.089 0.000 1.274 128 S CA -0.563 57.643 58.200 0.010 0.000 1.053 128 S CB 1.522 64.773 63.200 0.085 0.000 0.919 128 S HN 0.539 nan 8.310 nan 0.000 0.490 129 V N 3.728 123.526 119.914 -0.193 0.000 2.295 129 V HA -0.084 4.037 4.120 0.000 0.000 0.246 129 V C 0.321 176.038 176.094 -0.628 0.000 1.049 129 V CA 1.640 63.651 62.300 -0.482 0.000 1.024 129 V CB -0.556 30.861 31.823 -0.676 0.000 0.648 129 V HN 0.708 nan 8.190 nan 0.000 0.447 130 F N -1.526 118.431 119.950 0.011 0.000 2.611 130 F HA 0.567 5.094 4.527 0.000 0.000 0.324 130 F C -2.528 173.284 175.800 0.019 0.000 1.061 130 F CA -2.956 55.051 58.000 0.013 0.000 0.954 130 F CB 0.794 39.799 39.000 0.009 0.000 1.301 130 F HN -0.220 nan 8.300 nan 0.000 0.482 131 P HA 0.121 nan 4.420 nan 0.000 0.266 131 P C -0.469 176.898 177.300 0.113 0.000 1.195 131 P CA 0.091 63.265 63.100 0.125 0.000 0.768 131 P CB 0.600 32.356 31.700 0.093 0.000 0.838 138 A N 4.066 126.812 122.820 -0.124 0.000 2.415 138 A HA 0.237 4.557 4.320 0.000 0.000 0.248 138 A C 0.875 178.442 177.584 -0.028 0.000 1.299 138 A CA -0.178 51.833 52.037 -0.043 0.000 0.899 138 A CB 0.084 19.069 19.000 -0.026 0.000 0.997 138 A HN 0.366 nan 8.150 nan 0.000 0.506 139 R N -0.237 120.216 120.500 -0.078 0.000 2.537 139 R HA 0.371 4.711 4.340 0.000 0.000 0.280 139 R C -0.969 175.389 176.300 0.097 0.000 1.058 139 R CA 0.103 56.198 56.100 -0.009 0.000 1.057 139 R CB 0.897 31.160 30.300 -0.062 0.000 0.973 139 R HN 0.118 nan 8.270 nan 0.000 0.438 140 V N 5.377 125.326 119.914 0.058 0.000 2.495 140 V HA 0.198 4.318 4.120 0.000 0.000 0.298 140 V C 1.046 177.148 176.094 0.013 0.000 1.031 140 V CA -0.443 61.881 62.300 0.040 0.000 0.871 140 V CB 1.632 33.475 31.823 0.034 0.000 0.988 140 V HN 0.785 nan 8.190 nan 0.000 0.432 141 I N 1.663 122.218 120.570 -0.026 0.000 3.939 141 I HA 0.678 4.848 4.170 0.000 0.000 0.313 141 I C 0.934 176.999 176.117 -0.086 0.000 1.274 141 I CA 0.433 61.705 61.300 -0.047 0.000 1.301 141 I CB 0.202 38.169 38.000 -0.056 0.000 1.105 141 I HN 0.810 nan 8.210 nan 0.000 0.427 142 G N 2.005 110.716 108.800 -0.149 0.000 2.846 142 G HA2 -0.251 3.709 3.960 0.000 0.000 0.660 142 G HA3 -0.251 3.709 3.960 0.000 0.000 0.660 142 G C 0.096 174.868 174.900 -0.213 0.000 1.464 142 G CA -0.032 44.955 45.100 -0.188 0.000 0.891 142 G HN 0.316 nan 8.290 nan 0.000 0.552 143 L N 0.051 121.155 121.223 -0.198 0.000 2.042 143 L HA -0.080 4.260 4.340 0.000 0.000 0.210 143 L C 2.908 179.731 176.870 -0.078 0.000 1.076 143 L CA 2.270 57.030 54.840 -0.133 0.000 0.749 143 L CB -0.435 41.595 42.059 -0.048 0.000 0.893 143 L HN 0.808 nan 8.230 nan 0.000 0.432 144 E N -0.068 120.100 120.200 -0.052 0.000 2.077 144 E HA -0.177 4.173 4.350 0.000 0.000 0.193 144 E C 2.224 178.798 176.600 -0.044 0.000 0.989 144 E CA 1.102 57.480 56.400 -0.036 0.000 0.800 144 E CB -0.277 29.410 29.700 -0.022 0.000 0.746 144 E HN 0.586 nan 8.360 nan 0.000 0.452 145 G N 1.357 110.123 108.800 -0.056 0.000 2.402 145 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 145 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 145 G C 1.551 176.410 174.900 -0.068 0.000 1.162 145 G CA 0.357 45.424 45.100 -0.055 0.000 0.777 145 G HN 0.126 nan 8.290 nan 0.000 0.539 146 L N 0.897 122.064 121.223 -0.092 0.000 1.989 146 L HA -0.006 4.334 4.340 0.000 0.000 0.211 146 L C 2.728 179.556 176.870 -0.069 0.000 1.071 146 L CA 2.279 57.060 54.840 -0.097 0.000 0.749 146 L CB -0.631 41.351 42.059 -0.128 0.000 0.890 146 L HN 0.213 nan 8.230 nan 0.000 0.431 147 R N 0.132 120.598 120.500 -0.057 0.000 2.091 147 R HA -0.230 4.110 4.340 0.000 0.000 0.238 147 R C 2.301 178.581 176.300 -0.034 0.000 1.136 147 R CA 2.001 58.078 56.100 -0.039 0.000 0.959 147 R CB -0.572 29.710 30.300 -0.029 0.000 0.856 147 R HN 0.359 nan 8.270 nan 0.000 0.437 148 K N 0.134 120.513 120.400 -0.035 0.000 2.097 148 K HA -0.006 4.314 4.320 0.000 0.000 0.206 148 K C 1.892 178.472 176.600 -0.032 0.000 1.049 148 K CA 1.654 57.924 56.287 -0.029 0.000 0.933 148 K CB -0.311 32.172 32.500 -0.027 0.000 0.717 148 K HN 0.311 nan 8.250 nan 0.000 0.442 149 I N -0.308 120.237 120.570 -0.042 0.000 2.179 149 I HA -0.269 3.901 4.170 0.000 0.000 0.242 149 I C 1.976 178.070 176.117 -0.039 0.000 1.088 149 I CA 0.913 62.186 61.300 -0.045 0.000 1.357 149 I CB -0.192 37.771 38.000 -0.062 0.000 1.051 149 I HN -0.062 nan 8.210 nan 0.000 0.409 150 V N 0.718 120.609 119.914 -0.039 0.000 2.332 150 V HA -0.313 3.807 4.120 0.000 0.000 0.248 150 V C 2.269 178.350 176.094 -0.022 0.000 1.055 150 V CA 2.049 64.331 62.300 -0.031 0.000 1.038 150 V CB -0.694 31.111 31.823 -0.030 0.000 0.651 150 V HN 0.465 nan 8.190 nan 0.000 0.450 151 E N -0.207 119.980 120.200 -0.021 0.000 2.268 151 E HA -0.116 4.234 4.350 0.000 0.000 0.195 151 E C 2.155 178.746 176.600 -0.015 0.000 0.995 151 E CA 1.320 57.711 56.400 -0.016 0.000 0.836 151 E CB -0.073 29.618 29.700 -0.015 0.000 0.763 151 E HN 0.542 nan 8.360 nan 0.000 0.491 152 S N 0.010 115.699 115.700 -0.019 0.000 2.517 152 S HA 0.054 4.524 4.470 0.000 0.000 0.214 152 S C 0.554 175.143 174.600 -0.017 0.000 0.991 152 S CA -0.121 58.069 58.200 -0.018 0.000 0.906 152 S CB 0.665 63.853 63.200 -0.020 0.000 0.789 152 S HN 0.163 nan 8.310 nan 0.000 0.513 153 V N -1.365 118.537 119.914 -0.019 0.000 3.046 153 V HA 0.626 4.746 4.120 0.000 0.000 0.316 153 V C 0.246 176.333 176.094 -0.011 0.000 1.104 153 V CA -0.825 61.465 62.300 -0.017 0.000 1.006 153 V CB 2.052 33.860 31.823 -0.024 0.000 1.058 153 V HN -0.142 nan 8.190 nan 0.000 0.440 154 K N 1.467 121.864 120.400 -0.007 0.000 2.354 154 K HA 0.446 4.766 4.320 0.000 0.000 0.194 154 K C 0.582 177.186 176.600 0.006 0.000 1.045 154 K CA 0.643 56.930 56.287 -0.000 0.000 1.026 154 K CB -0.088 32.412 32.500 0.001 0.000 0.866 154 K HN 0.856 nan 8.250 nan 0.000 0.530 155 I N -0.470 120.104 120.570 0.007 0.000 2.764 155 I HA 0.419 4.590 4.170 0.000 0.000 0.294 155 I C -2.674 173.460 176.117 0.028 0.000 1.045 155 I CA -2.862 58.451 61.300 0.022 0.000 1.340 155 I CB 0.288 38.301 38.000 0.022 0.000 1.436 155 I HN -0.150 nan 8.210 nan 0.000 0.567 156 P HA 0.126 nan 4.420 nan 0.000 0.267 156 P C -0.921 176.410 177.300 0.052 0.000 1.200 156 P CA -0.066 63.062 63.100 0.047 0.000 0.772 156 P CB 0.721 32.454 31.700 0.055 0.000 0.855 157 V N 3.841 123.762 119.914 0.011 0.000 2.444 157 V HA 0.265 4.385 4.120 0.000 0.000 0.294 157 V C -0.049 176.021 176.094 -0.041 0.000 1.022 157 V CA -0.660 61.632 62.300 -0.014 0.000 0.850 157 V CB 2.131 33.932 31.823 -0.037 0.000 0.992 157 V HN 0.193 nan 8.190 nan 0.000 0.426 158 V N 4.180 124.055 119.914 -0.065 0.000 2.370 158 V HA 0.687 4.807 4.120 0.000 0.000 0.283 158 V C 0.687 176.697 176.094 -0.140 0.000 1.023 158 V CA -0.527 61.696 62.300 -0.129 0.000 0.857 158 V CB 1.559 33.225 31.823 -0.262 0.000 0.985 158 V HN 1.001 nan 8.190 nan 0.000 0.443 159 A N 5.997 128.751 122.820 -0.110 0.000 2.407 159 A HA 0.754 5.074 4.320 0.000 0.000 0.248 159 A C -0.438 177.078 177.584 -0.113 0.000 1.082 159 A CA -0.042 51.928 52.037 -0.112 0.000 0.785 159 A CB 0.362 19.313 19.000 -0.082 0.000 1.020 159 A HN 0.891 nan 8.150 nan 0.000 0.489 160 I N 0.185 120.683 120.570 -0.120 0.000 2.827 160 I HA 0.649 4.819 4.170 0.000 0.000 0.298 160 I C -0.138 175.950 176.117 -0.049 0.000 1.235 160 I CA 0.293 61.543 61.300 -0.083 0.000 1.021 160 I CB 2.253 40.181 38.000 -0.119 0.000 1.259 160 I HN 1.444 nan 8.210 nan 0.000 0.427 161 G N 4.140 112.951 108.800 0.018 0.000 3.353 161 G HA2 0.400 4.360 3.960 0.000 0.000 0.682 161 G HA3 0.400 4.360 3.960 0.000 0.000 0.682 161 G C 0.365 175.356 174.900 0.152 0.000 1.192 161 G CA -0.401 44.736 45.100 0.062 0.000 1.111 161 G HN 1.833 nan 8.290 nan 0.000 0.493 162 G N 0.303 109.203 108.800 0.165 0.000 2.160 162 G HA2 -0.186 3.774 3.960 0.000 0.000 0.251 162 G HA3 -0.186 3.774 3.960 0.000 0.000 0.251 162 G C 0.538 175.587 174.900 0.249 0.000 1.008 162 G CA 0.630 45.861 45.100 0.218 0.000 0.724 162 G HN 1.573 nan 8.290 nan 0.000 0.514 163 I N 1.143 121.834 120.570 0.201 0.000 2.428 163 I HA 0.471 4.641 4.170 0.000 0.000 0.289 163 I C 0.450 176.618 176.117 0.084 0.000 1.019 163 I CA -0.435 60.972 61.300 0.179 0.000 1.351 163 I CB 1.146 39.233 38.000 0.145 0.000 1.412 163 I HN 0.493 nan 8.210 nan 0.000 0.513 164 N N 3.791 122.521 118.700 0.050 0.000 3.243 164 N HA 0.242 4.982 4.740 0.000 0.000 0.280 164 N C -0.012 175.505 175.510 0.011 0.000 1.545 164 N CA -1.089 51.972 53.050 0.019 0.000 0.854 164 N CB 0.529 39.012 38.487 -0.007 0.000 1.612 164 N HN 0.456 nan 8.380 nan 0.000 0.577 165 K N -1.436 118.966 120.400 0.003 0.000 2.280 165 K HA -0.046 4.274 4.320 0.000 0.000 0.202 165 K C -0.157 176.439 176.600 -0.006 0.000 1.047 165 K CA 1.432 57.721 56.287 0.003 0.000 0.942 165 K CB -0.207 32.293 32.500 0.001 0.000 0.739 165 K HN 0.393 nan 8.250 nan 0.000 0.457 166 D N 1.421 121.806 120.400 -0.025 0.000 2.234 166 D HA -0.089 4.551 4.640 0.000 0.000 0.205 166 D C 0.957 177.229 176.300 -0.046 0.000 0.962 166 D CA 1.139 55.115 54.000 -0.040 0.000 0.855 166 D CB -0.020 40.743 40.800 -0.062 0.000 0.951 166 D HN 0.593 nan 8.370 nan 0.000 0.500 167 N N -0.220 118.451 118.700 -0.048 0.000 2.171 167 N HA 0.181 4.921 4.740 0.000 0.000 0.212 167 N C 1.328 176.888 175.510 0.084 0.000 1.184 167 N CA 0.356 53.396 53.050 -0.017 0.000 0.888 167 N CB -0.036 38.344 38.487 -0.178 0.000 1.038 167 N HN -0.057 nan 8.380 nan 0.000 0.517 168 A N 1.620 124.477 122.820 0.061 0.000 1.908 168 A HA -0.121 4.199 4.320 0.000 0.000 0.218 168 A C 2.257 179.876 177.584 0.059 0.000 1.181 168 A CA 1.181 53.259 52.037 0.070 0.000 0.627 168 A CB -0.528 18.500 19.000 0.047 0.000 0.818 168 A HN 0.269 nan 8.150 nan 0.000 0.445 169 R N -0.914 119.612 120.500 0.043 0.000 2.073 169 R HA -0.112 4.229 4.340 0.000 0.000 0.234 169 R C 2.352 178.679 176.300 0.045 0.000 1.134 169 R CA 1.512 57.633 56.100 0.036 0.000 0.952 169 R CB -0.431 29.885 30.300 0.025 0.000 0.850 169 R HN 0.608 nan 8.270 nan 0.000 0.433 170 E N 0.360 120.598 120.200 0.063 0.000 2.110 170 E HA -0.117 4.234 4.350 0.000 0.000 0.193 170 E C 2.065 178.711 176.600 0.077 0.000 0.988 170 E CA 1.205 57.650 56.400 0.075 0.000 0.804 170 E CB -0.336 29.428 29.700 0.106 0.000 0.745 170 E HN 0.275 nan 8.360 nan 0.000 0.458 171 V N 0.758 120.733 119.914 0.102 0.000 2.295 171 V HA -0.218 3.902 4.120 0.000 0.000 0.246 171 V C 2.676 178.784 176.094 0.024 0.000 1.049 171 V CA 2.109 64.445 62.300 0.061 0.000 1.024 171 V CB -0.580 31.295 31.823 0.087 0.000 0.648 171 V HN 0.411 nan 8.190 nan 0.000 0.447 172 L N -0.483 120.759 121.223 0.030 0.000 2.131 172 L HA -0.176 4.164 4.340 0.000 0.000 0.210 172 L C 2.405 179.282 176.870 0.011 0.000 1.092 172 L CA 1.510 56.360 54.840 0.017 0.000 0.759 172 L CB -0.550 41.522 42.059 0.021 0.000 0.903 172 L HN 0.275 nan 8.230 nan 0.000 0.435 173 K N -0.467 119.942 120.400 0.016 0.000 2.504 173 K HA -0.080 4.240 4.320 0.000 0.000 0.195 173 K C 1.880 178.483 176.600 0.004 0.000 1.036 173 K CA 1.348 57.642 56.287 0.011 0.000 0.984 173 K CB -0.154 32.356 32.500 0.016 0.000 0.788 173 K HN 0.474 nan 8.250 nan 0.000 0.488 174 T N -2.892 111.661 114.554 -0.002 0.000 3.072 174 T HA 0.045 4.396 4.350 0.000 0.000 0.266 174 T C 1.406 176.097 174.700 -0.015 0.000 1.127 174 T CA 0.803 62.896 62.100 -0.013 0.000 1.107 174 T CB 0.127 68.977 68.868 -0.029 0.000 0.910 174 T HN 0.326 nan 8.240 nan 0.000 0.513 175 G N 0.905 109.699 108.800 -0.010 0.000 2.163 175 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 175 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 175 G C 0.147 175.039 174.900 -0.013 0.000 0.991 175 G CA -0.090 45.004 45.100 -0.010 0.000 0.653 175 G HN 1.371 nan 8.290 nan 0.000 0.518 176 V N -1.767 118.136 119.914 -0.019 0.000 3.139 176 V HA 0.379 4.499 4.120 0.000 0.000 0.307 176 V C 1.175 177.260 176.094 -0.015 0.000 1.095 176 V CA 0.795 63.081 62.300 -0.024 0.000 1.160 176 V CB 0.894 32.696 31.823 -0.035 0.000 1.003 176 V HN 0.155 nan 8.190 nan 0.000 0.489 177 D N 1.935 122.325 120.400 -0.018 0.000 2.347 177 D HA 0.285 4.925 4.640 0.000 0.000 0.213 177 D C 0.726 177.019 176.300 -0.011 0.000 0.985 177 D CA 1.468 55.461 54.000 -0.012 0.000 0.879 177 D CB 0.887 41.680 40.800 -0.012 0.000 0.919 177 D HN 0.969 nan 8.370 nan 0.000 0.526 178 G N 0.785 109.574 108.800 -0.019 0.000 2.506 178 G HA2 0.475 4.435 3.960 0.000 0.000 0.292 178 G HA3 0.475 4.435 3.960 0.000 0.000 0.292 178 G C -1.617 173.273 174.900 -0.016 0.000 1.425 178 G CA -0.874 44.221 45.100 -0.007 0.000 0.788 178 G HN 0.088 nan 8.290 nan 0.000 0.490 179 I N -2.039 118.537 120.570 0.011 0.000 2.509 179 I HA 0.881 5.051 4.170 0.000 0.000 0.293 179 I C 0.031 176.173 176.117 0.041 0.000 1.020 179 I CA -1.318 59.988 61.300 0.010 0.000 1.088 179 I CB 2.318 40.337 38.000 0.031 0.000 1.267 179 I HN 0.776 nan 8.210 nan 0.000 0.430 180 A N 5.933 128.756 122.820 0.005 0.000 2.304 180 A HA 0.818 5.138 4.320 0.000 0.000 0.323 180 A C -0.314 177.315 177.584 0.074 0.000 1.195 180 A CA -0.546 51.525 52.037 0.057 0.000 0.826 180 A CB 1.275 20.210 19.000 -0.107 0.000 1.184 180 A HN 1.083 nan 8.150 nan 0.000 0.496 181 V N 0.958 120.941 119.914 0.115 0.000 2.876 181 V HA 0.717 4.837 4.120 0.000 0.000 0.312 181 V C 0.080 176.230 176.094 0.093 0.000 1.085 181 V CA -0.596 61.757 62.300 0.088 0.000 0.945 181 V CB 1.280 33.146 31.823 0.071 0.000 1.017 181 V HN 0.830 nan 8.190 nan 0.000 0.428 182 I N 1.107 121.722 120.570 0.075 0.000 3.809 182 I HA 0.104 4.274 4.170 0.000 0.000 0.245 182 I C 2.250 178.397 176.117 0.050 0.000 1.119 182 I CA 0.623 61.963 61.300 0.067 0.000 1.597 182 I CB -0.031 38.010 38.000 0.068 0.000 1.605 182 I HN 0.641 nan 8.210 nan 0.000 0.441 183 S N 1.534 117.262 115.700 0.046 0.000 2.382 183 S HA -0.126 4.344 4.470 0.000 0.000 0.228 183 S C 2.147 176.764 174.600 0.028 0.000 1.027 183 S CA 1.494 59.715 58.200 0.035 0.000 0.991 183 S CB -0.392 62.828 63.200 0.033 0.000 0.823 183 S HN 0.506 nan 8.310 nan 0.000 0.469 184 A N 0.578 123.417 122.820 0.031 0.000 1.986 184 A HA -0.069 4.251 4.320 0.000 0.000 0.220 184 A C 2.180 179.775 177.584 0.019 0.000 1.171 184 A CA 1.689 53.741 52.037 0.024 0.000 0.640 184 A CB -0.448 18.569 19.000 0.029 0.000 0.811 184 A HN 0.389 nan 8.150 nan 0.000 0.451 185 V N -1.340 118.587 119.914 0.023 0.000 2.743 185 V HA -0.032 4.088 4.120 0.000 0.000 0.237 185 V C 2.361 178.462 176.094 0.012 0.000 1.113 185 V CA 1.121 63.430 62.300 0.015 0.000 1.141 185 V CB -0.318 31.515 31.823 0.017 0.000 0.873 185 V HN 0.422 nan 8.190 nan 0.000 0.486 186 M N 0.691 120.302 119.600 0.019 0.000 2.394 186 M HA 0.059 4.539 4.480 0.000 0.000 0.264 186 M C 1.963 178.271 176.300 0.014 0.000 1.073 186 M CA 1.603 56.913 55.300 0.016 0.000 1.111 186 M CB -1.158 31.457 32.600 0.025 0.000 1.401 186 M HN 0.440 nan 8.290 nan 0.000 0.448 187 G N -0.247 108.563 108.800 0.015 0.000 3.042 187 G HA2 0.363 4.323 3.960 0.000 0.000 0.212 187 G HA3 0.363 4.323 3.960 0.000 0.000 0.212 187 G C 0.530 175.435 174.900 0.008 0.000 1.166 187 G CA 0.229 45.337 45.100 0.012 0.000 0.767 187 G HN 0.483 nan 8.290 nan 0.000 0.546 188 A N -0.368 122.456 122.820 0.007 0.000 2.371 188 A HA 0.604 4.924 4.320 0.000 0.000 0.257 188 A C 1.372 178.956 177.584 0.001 0.000 1.089 188 A CA 0.710 52.749 52.037 0.003 0.000 0.794 188 A CB 0.381 19.382 19.000 0.002 0.000 1.029 188 A HN 0.426 nan 8.150 nan 0.000 0.488 189 E N 0.699 120.899 120.200 0.000 0.000 2.051 189 E HA -0.127 4.223 4.350 0.000 0.000 0.192 189 E C 0.480 177.079 176.600 -0.002 0.000 0.991 189 E CA 1.586 57.986 56.400 -0.000 0.000 0.799 189 E CB -0.184 29.516 29.700 -0.001 0.000 0.748 189 E HN 0.725 nan 8.360 nan 0.000 0.449 190 D N -0.280 120.119 120.400 -0.003 0.000 2.460 190 D HA 0.320 4.960 4.640 0.000 0.000 0.232 190 D C 0.929 177.225 176.300 -0.006 0.000 1.079 190 D CA -0.285 53.712 54.000 -0.004 0.000 0.864 190 D CB 1.542 42.340 40.800 -0.004 0.000 1.048 190 D HN 0.023 nan 8.370 nan 0.000 0.523 191 V N 4.809 124.718 119.914 -0.009 0.000 2.343 191 V HA -0.197 3.923 4.120 0.000 0.000 0.247 191 V C 2.618 178.701 176.094 -0.019 0.000 1.051 191 V CA 1.615 63.907 62.300 -0.013 0.000 1.036 191 V CB -0.417 31.395 31.823 -0.018 0.000 0.654 191 V HN 0.551 nan 8.190 nan 0.000 0.451 192 R N 0.452 120.939 120.500 -0.022 0.000 2.073 192 R HA -0.194 4.146 4.340 0.000 0.000 0.234 192 R C 2.580 178.871 176.300 -0.015 0.000 1.134 192 R CA 2.106 58.191 56.100 -0.025 0.000 0.952 192 R CB -0.274 30.014 30.300 -0.021 0.000 0.850 192 R HN 0.374 nan 8.270 nan 0.000 0.433 193 K N -0.071 120.324 120.400 -0.009 0.000 2.097 193 K HA -0.026 4.294 4.320 0.000 0.000 0.206 193 K C 1.960 178.558 176.600 -0.003 0.000 1.049 193 K CA 1.203 57.487 56.287 -0.004 0.000 0.933 193 K CB -0.526 31.972 32.500 -0.003 0.000 0.717 193 K HN 0.504 nan 8.250 nan 0.000 0.442 194 A N 0.106 122.924 122.820 -0.003 0.000 1.902 194 A HA -0.109 4.211 4.320 0.000 0.000 0.217 194 A C 2.420 180.005 177.584 0.001 0.000 1.181 194 A CA 2.370 54.407 52.037 0.000 0.000 0.623 194 A CB -1.144 17.857 19.000 0.001 0.000 0.818 194 A HN 0.593 nan 8.150 nan 0.000 0.443 195 T N -0.143 114.409 114.554 -0.004 0.000 2.777 195 T HA -0.111 4.239 4.350 0.000 0.000 0.266 195 T C 1.749 176.448 174.700 -0.002 0.000 1.040 195 T CA 1.460 63.557 62.100 -0.005 0.000 1.141 195 T CB -0.262 68.593 68.868 -0.021 0.000 0.868 195 T HN 0.628 nan 8.240 nan 0.000 0.444 196 E N 1.083 121.280 120.200 -0.004 0.000 2.070 196 E HA -0.196 4.154 4.350 0.000 0.000 0.197 196 E C 2.346 178.949 176.600 0.005 0.000 1.004 196 E CA 1.295 57.695 56.400 0.001 0.000 0.805 196 E CB -0.123 29.578 29.700 0.001 0.000 0.744 196 E HN 0.613 nan 8.360 nan 0.000 0.451 197 E N 0.484 120.687 120.200 0.005 0.000 2.051 197 E HA -0.187 4.163 4.350 0.000 0.000 0.192 197 E C 2.232 178.838 176.600 0.010 0.000 0.991 197 E CA 0.843 57.247 56.400 0.006 0.000 0.799 197 E CB -0.081 29.621 29.700 0.005 0.000 0.748 197 E HN 0.226 nan 8.360 nan 0.000 0.449 198 L N 0.462 121.692 121.223 0.012 0.000 2.056 198 L HA -0.159 4.182 4.340 0.000 0.000 0.207 198 L C 2.628 179.508 176.870 0.018 0.000 1.078 198 L CA 0.820 55.670 54.840 0.017 0.000 0.749 198 L CB -0.209 41.863 42.059 0.022 0.000 0.901 198 L HN 0.018 nan 8.230 nan 0.000 0.433 199 R N 0.859 121.368 120.500 0.015 0.000 2.081 199 R HA -0.197 4.143 4.340 0.000 0.000 0.235 199 R C 2.178 178.487 176.300 0.015 0.000 1.131 199 R CA 1.686 57.795 56.100 0.015 0.000 0.960 199 R CB -0.329 29.978 30.300 0.012 0.000 0.856 199 R HN 0.188 nan 8.270 nan 0.000 0.436 200 K N -0.067 120.341 120.400 0.013 0.000 2.026 200 K HA -0.102 4.218 4.320 0.000 0.000 0.208 200 K C 2.013 178.620 176.600 0.012 0.000 1.048 200 K CA 1.910 58.204 56.287 0.012 0.000 0.929 200 K CB -0.215 32.291 32.500 0.010 0.000 0.713 200 K HN 0.214 nan 8.250 nan 0.000 0.439 201 I N 0.615 121.194 120.570 0.013 0.000 2.163 201 I HA -0.310 3.860 4.170 0.000 0.000 0.243 201 I C 2.224 178.351 176.117 0.017 0.000 1.085 201 I CA 1.101 62.410 61.300 0.015 0.000 1.347 201 I CB -0.309 37.701 38.000 0.017 0.000 1.044 201 I HN 0.018 nan 8.210 nan 0.000 0.408 202 V N 0.637 120.562 119.914 0.019 0.000 2.282 202 V HA -0.280 3.840 4.120 0.000 0.000 0.249 202 V C 2.548 178.652 176.094 0.016 0.000 1.057 202 V CA 1.876 64.187 62.300 0.019 0.000 1.032 202 V CB -0.638 31.198 31.823 0.022 0.000 0.645 202 V HN 0.418 nan 8.190 nan 0.000 0.447 203 E N -0.100 120.109 120.200 0.015 0.000 2.072 203 E HA -0.201 4.149 4.350 0.000 0.000 0.191 203 E C 2.236 178.843 176.600 0.012 0.000 0.985 203 E CA 1.174 57.582 56.400 0.013 0.000 0.801 203 E CB -0.236 29.472 29.700 0.013 0.000 0.750 203 E HN 0.702 nan 8.360 nan 0.000 0.452 204 E N 0.276 120.483 120.200 0.011 0.000 2.110 204 E HA -0.115 4.235 4.350 0.000 0.000 0.193 204 E C 2.155 178.762 176.600 0.010 0.000 0.988 204 E CA 1.017 57.423 56.400 0.010 0.000 0.804 204 E CB 0.175 29.881 29.700 0.010 0.000 0.745 204 E HN 0.042 nan 8.360 nan 0.000 0.458 205 V N 1.025 120.946 119.914 0.012 0.000 2.379 205 V HA -0.151 3.969 4.120 0.000 0.000 0.243 205 V C 2.184 178.285 176.094 0.010 0.000 1.035 205 V CA 1.074 63.381 62.300 0.012 0.000 1.035 205 V CB -0.268 31.564 31.823 0.014 0.000 0.673 205 V HN 0.242 nan 8.190 nan 0.000 0.457 206 L N 0.017 121.246 121.223 0.011 0.000 2.217 206 L HA 0.265 4.605 4.340 0.000 0.000 0.211 206 L C 1.395 178.270 176.870 0.009 0.000 1.107 206 L CA 0.943 55.789 54.840 0.010 0.000 0.783 206 L CB -1.037 41.028 42.059 0.010 0.000 0.919 206 L HN 0.590 nan 8.230 nan 0.000 0.442 207 G N 0.000 108.806 108.800 0.009 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.105 45.100 0.009 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925