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 1krr_1_B DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES 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 0.000 175.509 175.510 -0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 M N 2.718 122.316 119.600 -0.003 0.000 2.238 3 M HA 0.412 4.883 4.480 -0.014 0.000 0.278 3 M C -2.675 173.615 176.300 -0.017 0.000 1.040 3 M CA -1.240 54.052 55.300 -0.013 0.000 0.969 3 M CB 2.173 34.765 32.600 -0.013 0.000 1.694 3 M HN -0.009 nan 8.290 nan 0.000 0.472 4 P HA -0.051 nan 4.420 nan 0.000 0.261 4 P C 0.645 177.911 177.300 -0.057 0.000 1.173 4 P CA -0.027 63.051 63.100 -0.036 0.000 0.760 4 P CB 0.359 32.033 31.700 -0.045 0.000 0.783 5 M N 2.642 122.219 119.600 -0.039 0.000 2.103 5 M HA -0.173 4.299 4.480 -0.014 0.000 0.255 5 M C 1.871 178.048 176.300 -0.206 0.000 1.074 5 M CA 2.227 57.494 55.300 -0.055 0.000 1.090 5 M CB -2.379 30.226 32.600 0.008 0.000 1.325 5 M HN 0.359 nan 8.290 nan 0.000 0.403 6 T N 0.329 114.767 114.554 -0.195 0.000 2.685 6 T HA -0.203 4.139 4.350 -0.014 0.000 0.268 6 T C 1.651 176.183 174.700 -0.279 0.000 1.034 6 T CA 1.703 63.649 62.100 -0.258 0.000 1.149 6 T CB -0.291 68.477 68.868 -0.166 0.000 0.860 6 T HN 0.519 nan 8.240 nan 0.000 0.449 7 E N 0.231 120.317 120.200 -0.190 0.000 2.435 7 E HA 0.022 4.364 4.350 -0.014 0.000 0.195 7 E C 2.383 178.875 176.600 -0.180 0.000 1.029 7 E CA 0.209 56.510 56.400 -0.166 0.000 0.865 7 E CB 0.081 29.722 29.700 -0.098 0.000 0.833 7 E HN 0.448 nan 8.360 nan 0.000 0.510 8 R N 0.149 120.533 120.500 -0.193 0.000 2.161 8 R HA 0.066 4.398 4.340 -0.014 0.000 0.213 8 R C 2.161 178.304 176.300 -0.260 0.000 1.055 8 R CA 0.386 56.401 56.100 -0.142 0.000 0.996 8 R CB -0.099 30.183 30.300 -0.030 0.000 0.901 8 R HN 0.146 nan 8.270 nan 0.000 0.456 9 I N 1.019 121.269 120.570 -0.534 0.000 2.113 9 I HA -0.248 3.914 4.170 -0.014 0.000 0.238 9 I C 2.290 177.937 176.117 -0.784 0.000 1.070 9 I CA 1.442 62.249 61.300 -0.822 0.000 1.332 9 I CB -0.170 37.179 38.000 -1.085 0.000 1.044 9 I HN -0.052 nan 8.210 nan 0.000 0.402 10 R N 0.654 120.712 120.500 -0.736 0.000 2.170 10 R HA -0.114 4.218 4.340 -0.014 0.000 0.242 10 R C 2.008 178.166 176.300 -0.236 0.000 1.145 10 R CA 1.405 57.184 56.100 -0.535 0.000 0.984 10 R CB -0.545 29.597 30.300 -0.264 0.000 0.869 10 R HN 0.423 nan 8.270 nan 0.000 0.455 11 A N -0.741 121.958 122.820 -0.202 0.000 2.251 11 A HA 0.308 4.620 4.320 -0.014 0.000 0.209 11 A C 1.347 178.899 177.584 -0.053 0.000 1.187 11 A CA 0.543 52.532 52.037 -0.080 0.000 0.823 11 A CB -0.207 18.760 19.000 -0.055 0.000 0.846 11 A HN 0.360 nan 8.150 nan 0.000 0.486 12 G N -0.357 108.329 108.800 -0.189 0.000 2.176 12 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.252 12 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.252 12 G C 0.145 175.039 174.900 -0.011 0.000 1.024 12 G CA 0.785 45.721 45.100 -0.273 0.000 0.755 12 G HN 0.597 nan 8.290 nan 0.000 0.507 13 K N -0.808 119.601 120.400 0.015 0.000 2.106 13 K HA 0.691 5.002 4.320 -0.014 0.000 0.246 13 K C 0.966 177.677 176.600 0.186 0.000 0.987 13 K CA -0.907 55.432 56.287 0.087 0.000 0.904 13 K CB 0.998 33.530 32.500 0.053 0.000 1.071 13 K HN 0.147 nan 8.250 nan 0.000 0.453 14 L N 3.380 124.694 121.223 0.152 0.000 2.416 14 L HA 0.267 4.599 4.340 -0.014 0.000 0.272 14 L C -0.262 176.709 176.870 0.168 0.000 1.161 14 L CA 0.061 54.976 54.840 0.125 0.000 0.845 14 L CB -0.141 41.961 42.059 0.071 0.000 1.119 14 L HN 0.577 nan 8.230 nan 0.000 0.464 15 F N 0.192 120.144 119.950 0.002 0.000 2.745 15 F HA 0.826 5.344 4.527 -0.014 0.000 0.316 15 F C -0.632 175.168 175.800 0.000 0.000 1.155 15 F CA -0.868 57.124 58.000 -0.013 0.000 0.937 15 F CB 1.670 40.641 39.000 -0.049 0.000 1.361 15 F HN 0.376 nan 8.300 nan 0.000 0.472 16 T N -1.764 112.925 114.554 0.225 0.000 2.896 16 T HA 0.486 4.827 4.350 -0.014 0.000 0.297 16 T C -1.218 173.670 174.700 0.313 0.000 1.108 16 T CA -0.462 61.714 62.100 0.127 0.000 1.004 16 T CB 1.884 70.790 68.868 0.063 0.000 1.159 16 T HN 0.780 nan 8.240 nan 0.000 0.499 17 D N 0.777 121.323 120.400 0.243 0.000 2.670 17 D HA 0.170 4.802 4.640 -0.014 0.000 0.255 17 D C 0.405 176.794 176.300 0.149 0.000 1.286 17 D CA -0.558 53.587 54.000 0.241 0.000 0.830 17 D CB 0.128 41.123 40.800 0.326 0.000 1.065 17 D HN 0.250 nan 8.370 nan 0.000 0.486 18 M N 1.143 120.806 119.600 0.106 0.000 2.719 18 M HA 0.245 4.717 4.480 -0.014 0.000 0.247 18 M C -0.035 176.302 176.300 0.062 0.000 1.287 18 M CA -0.593 54.751 55.300 0.073 0.000 1.004 18 M CB -1.074 31.558 32.600 0.053 0.000 1.514 18 M HN 0.440 nan 8.290 nan 0.000 0.462 19 C N -3.543 115.798 119.300 0.069 0.000 3.249 19 C HA 0.512 4.964 4.460 -0.014 0.000 0.350 19 C C 0.120 175.137 174.990 0.044 0.000 1.431 19 C CA -0.985 58.063 59.018 0.050 0.000 1.209 19 C CB 1.241 29.005 27.740 0.040 0.000 1.546 19 C HN 0.656 nan 8.230 nan 0.000 0.450 20 E N 0.005 120.222 120.200 0.028 0.000 2.637 20 E HA -0.070 4.272 4.350 -0.014 0.000 0.265 20 E C 1.101 177.714 176.600 0.021 0.000 1.073 20 E CA 1.332 57.741 56.400 0.015 0.000 0.778 20 E CB -1.739 27.961 29.700 -0.000 0.000 1.362 20 E HN 2.524 nan 8.360 nan 0.000 0.413 21 G N -0.704 108.117 108.800 0.035 0.000 2.179 21 G HA2 -0.388 3.563 3.960 -0.014 0.000 0.260 21 G HA3 -0.388 3.563 3.960 -0.014 0.000 0.260 21 G C 0.838 175.786 174.900 0.079 0.000 0.977 21 G CA 0.528 45.655 45.100 0.045 0.000 0.641 21 G HN 0.307 nan 8.290 nan 0.000 0.533 22 L N 0.448 121.731 121.223 0.100 0.000 1.994 22 L HA -0.033 4.299 4.340 -0.014 0.000 0.208 22 L C 0.426 177.423 176.870 0.211 0.000 1.071 22 L CA 2.074 57.032 54.840 0.198 0.000 0.745 22 L CB -1.270 40.910 42.059 0.201 0.000 0.892 22 L HN 0.186 nan 8.230 nan 0.000 0.431 23 P HA -0.168 nan 4.420 nan 0.000 0.218 23 P C 1.126 178.461 177.300 0.058 0.000 1.148 23 P CA 1.243 64.385 63.100 0.069 0.000 0.822 23 P CB 0.078 31.807 31.700 0.048 0.000 0.784 24 E N -0.588 119.653 120.200 0.069 0.000 2.107 24 E HA -0.103 4.239 4.350 -0.014 0.000 0.191 24 E C 1.939 178.587 176.600 0.080 0.000 0.982 24 E CA 0.952 57.387 56.400 0.057 0.000 0.809 24 E CB -0.530 29.199 29.700 0.048 0.000 0.756 24 E HN 0.199 nan 8.360 nan 0.000 0.459 25 K N 0.338 120.819 120.400 0.134 0.000 2.025 25 K HA -0.048 4.264 4.320 -0.014 0.000 0.207 25 K C 2.211 178.917 176.600 0.176 0.000 1.049 25 K CA 0.925 57.328 56.287 0.193 0.000 0.933 25 K CB -0.068 32.620 32.500 0.314 0.000 0.714 25 K HN -0.011 nan 8.250 nan 0.000 0.438 26 R N 0.600 121.156 120.500 0.094 0.000 2.091 26 R HA -0.159 4.173 4.340 -0.014 0.000 0.238 26 R C 2.329 178.616 176.300 -0.023 0.000 1.136 26 R CA 1.161 57.196 56.100 -0.108 0.000 0.959 26 R CB -0.297 29.860 30.300 -0.237 0.000 0.856 26 R HN 0.103 nan 8.270 nan 0.000 0.437 27 L N 0.770 121.996 121.223 0.006 0.000 2.217 27 L HA -0.126 4.206 4.340 -0.014 0.000 0.211 27 L C 2.648 179.535 176.870 0.029 0.000 1.107 27 L CA 1.986 56.829 54.840 0.006 0.000 0.783 27 L CB -0.502 41.558 42.059 0.001 0.000 0.919 27 L HN 0.029 nan 8.230 nan 0.000 0.442 28 R N -0.112 120.420 120.500 0.052 0.000 2.061 28 R HA 0.044 4.375 4.340 -0.014 0.000 0.230 28 R C 2.258 178.612 176.300 0.089 0.000 1.140 28 R CA 1.513 57.649 56.100 0.061 0.000 0.940 28 R CB -2.300 28.040 30.300 0.065 0.000 0.839 28 R HN 0.552 nan 8.270 nan 0.000 0.429 29 G N 0.912 109.791 108.800 0.132 0.000 2.459 29 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.217 29 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.217 29 G C 1.726 176.774 174.900 0.246 0.000 1.183 29 G CA 0.987 46.231 45.100 0.241 0.000 0.776 29 G HN 0.559 nan 8.290 nan 0.000 0.552 30 K N -0.221 120.247 120.400 0.113 0.000 2.519 30 K HA -0.009 4.303 4.320 -0.014 0.000 0.196 30 K C 2.469 179.099 176.600 0.050 0.000 1.041 30 K CA 1.029 57.319 56.287 0.006 0.000 0.954 30 K CB 0.001 32.483 32.500 -0.030 0.000 0.774 30 K HN 0.249 nan 8.250 nan 0.000 0.480 31 T N 0.899 115.495 114.554 0.070 0.000 2.894 31 T HA 0.056 4.398 4.350 -0.014 0.000 0.258 31 T C 1.636 176.417 174.700 0.134 0.000 1.043 31 T CA 0.558 62.700 62.100 0.071 0.000 1.141 31 T CB 0.101 68.990 68.868 0.035 0.000 0.873 31 T HN 0.095 nan 8.240 nan 0.000 0.449 32 L N 0.867 122.166 121.223 0.126 0.000 2.093 32 L HA -0.016 4.315 4.340 -0.014 0.000 0.208 32 L C 2.652 179.623 176.870 0.168 0.000 1.085 32 L CA 1.130 56.050 54.840 0.134 0.000 0.755 32 L CB -0.550 41.563 42.059 0.090 0.000 0.904 32 L HN 0.306 nan 8.230 nan 0.000 0.435 33 M N -0.887 118.797 119.600 0.139 0.000 2.108 33 M HA -0.313 4.159 4.480 -0.014 0.000 0.261 33 M C 2.458 178.832 176.300 0.125 0.000 1.066 33 M CA 2.078 57.394 55.300 0.027 0.000 1.107 33 M CB -0.283 32.110 32.600 -0.344 0.000 1.356 33 M HN 0.235 nan 8.290 nan 0.000 0.406 34 Y N 0.965 121.297 120.300 0.053 0.000 2.200 34 Y HA -0.217 4.325 4.550 -0.014 0.000 0.290 34 Y C 1.894 177.894 175.900 0.166 0.000 1.137 34 Y CA 2.282 60.452 58.100 0.116 0.000 1.163 34 Y CB -0.252 38.223 38.460 0.025 0.000 0.988 34 Y HN 0.357 nan 8.280 nan 0.000 0.518 35 E N -0.759 119.621 120.200 0.299 0.000 2.208 35 E HA -0.153 4.189 4.350 -0.014 0.000 0.193 35 E C 1.777 178.458 176.600 0.134 0.000 0.988 35 E CA 0.968 57.486 56.400 0.196 0.000 0.828 35 E CB -0.310 29.515 29.700 0.209 0.000 0.763 35 E HN 0.518 nan 8.360 nan 0.000 0.478 36 F N 2.170 122.126 119.950 0.010 0.000 2.039 36 F HA -0.166 4.353 4.527 -0.014 0.000 0.294 36 F C 1.866 177.613 175.800 -0.088 0.000 1.130 36 F CA 1.345 59.329 58.000 -0.027 0.000 1.189 36 F CB -0.179 38.797 39.000 -0.042 0.000 0.983 36 F HN -0.082 nan 8.300 nan 0.000 0.471 37 N N -0.355 118.372 118.700 0.045 0.000 2.258 37 N HA -0.201 4.531 4.740 -0.014 0.000 0.187 37 N C 1.306 176.568 175.510 -0.414 0.000 1.012 37 N CA 1.478 54.412 53.050 -0.193 0.000 0.870 37 N CB -0.589 37.791 38.487 -0.179 0.000 0.977 37 N HN 0.532 nan 8.380 nan 0.000 0.434 38 H N -0.986 117.892 119.070 -0.320 0.000 2.652 38 H HA 0.180 4.728 4.556 -0.013 0.000 0.274 38 H C 0.268 175.482 175.328 -0.191 0.000 1.021 38 H CA -0.143 55.722 56.048 -0.306 0.000 1.187 38 H CB 0.462 29.926 29.762 -0.498 0.000 1.505 38 H HN 0.124 nan 8.280 nan 0.000 0.530 39 S N 0.712 116.338 115.700 -0.122 0.000 2.572 39 S HA -0.035 4.427 4.470 -0.014 0.000 0.279 39 S C 0.185 174.750 174.600 -0.057 0.000 1.341 39 S CA -0.593 57.565 58.200 -0.071 0.000 1.043 39 S CB 1.361 64.484 63.200 -0.129 0.000 0.887 39 S HN 0.357 nan 8.310 nan 0.000 0.516 40 H N 3.611 122.643 119.070 -0.064 0.000 2.683 40 H HA 0.174 4.721 4.556 -0.014 0.000 0.339 40 H C -1.529 173.774 175.328 -0.041 0.000 1.081 40 H CA -1.618 54.403 56.048 -0.045 0.000 1.432 40 H CB 1.217 30.967 29.762 -0.020 0.000 1.462 40 H HN 0.468 nan 8.280 nan 0.000 0.557 41 P HA -0.178 nan 4.420 nan 0.000 0.218 41 P C 1.195 178.560 177.300 0.109 0.000 1.146 41 P CA 1.509 64.587 63.100 -0.037 0.000 0.813 41 P CB 0.127 31.762 31.700 -0.108 0.000 0.778 42 S N -0.877 115.016 115.700 0.322 0.000 2.522 42 S HA -0.024 4.438 4.470 -0.014 0.000 0.227 42 S C 1.167 175.838 174.600 0.117 0.000 0.986 42 S CA 0.186 58.516 58.200 0.216 0.000 0.929 42 S CB -0.833 62.495 63.200 0.214 0.000 0.769 42 S HN 0.241 nan 8.310 nan 0.000 0.529 43 E N 1.755 122.031 120.200 0.127 0.000 2.594 43 E HA 0.181 4.523 4.350 -0.014 0.000 0.300 43 E C 0.701 177.343 176.600 0.070 0.000 1.568 43 E CA -0.259 56.185 56.400 0.074 0.000 1.811 43 E CB 0.005 29.748 29.700 0.070 0.000 1.458 43 E HN 0.273 nan 8.360 nan 0.000 0.470 44 V N 1.215 121.163 119.914 0.056 0.000 2.252 44 V HA -0.335 3.777 4.120 -0.014 0.000 0.249 44 V C 2.235 178.372 176.094 0.071 0.000 1.056 44 V CA 1.903 64.230 62.300 0.045 0.000 1.022 44 V CB -0.297 31.508 31.823 -0.030 0.000 0.641 44 V HN 0.488 nan 8.190 nan 0.000 0.445 45 E N -0.209 120.022 120.200 0.052 0.000 2.058 45 E HA -0.316 4.026 4.350 -0.014 0.000 0.194 45 E C 2.278 178.935 176.600 0.095 0.000 0.997 45 E CA 1.685 58.122 56.400 0.062 0.000 0.801 45 E CB -0.202 29.523 29.700 0.042 0.000 0.746 45 E HN 0.555 nan 8.360 nan 0.000 0.450 46 K N 1.103 121.558 120.400 0.092 0.000 2.020 46 K HA -0.205 4.106 4.320 -0.014 0.000 0.212 46 K C 2.215 178.919 176.600 0.174 0.000 1.050 46 K CA 1.625 57.977 56.287 0.109 0.000 0.929 46 K CB 0.008 32.560 32.500 0.086 0.000 0.714 46 K HN -0.039 nan 8.250 nan 0.000 0.443 47 R N 0.453 121.074 120.500 0.201 0.000 2.091 47 R HA -0.140 4.192 4.340 -0.014 0.000 0.238 47 R C 2.327 178.899 176.300 0.452 0.000 1.136 47 R CA 1.810 58.133 56.100 0.371 0.000 0.959 47 R CB -0.288 30.200 30.300 0.312 0.000 0.856 47 R HN 0.399 nan 8.270 nan 0.000 0.437 48 E N 0.266 120.655 120.200 0.316 0.000 2.171 48 E HA -0.176 4.166 4.350 -0.014 0.000 0.197 48 E C 1.933 178.641 176.600 0.181 0.000 0.997 48 E CA 1.795 58.345 56.400 0.251 0.000 0.810 48 E CB 0.078 29.868 29.700 0.150 0.000 0.738 48 E HN 0.405 nan 8.360 nan 0.000 0.467 49 S N 0.324 116.114 115.700 0.150 0.000 2.456 49 S HA 0.045 4.507 4.470 -0.014 0.000 0.224 49 S C 2.050 176.693 174.600 0.073 0.000 1.035 49 S CA -0.005 58.253 58.200 0.096 0.000 0.940 49 S CB -0.190 63.056 63.200 0.077 0.000 0.799 49 S HN 0.113 nan 8.310 nan 0.000 0.508 50 L N 1.173 122.465 121.223 0.115 0.000 2.083 50 L HA -0.035 4.297 4.340 -0.014 0.000 0.209 50 L C 2.382 179.175 176.870 -0.129 0.000 1.083 50 L CA 1.186 56.060 54.840 0.056 0.000 0.752 50 L CB -0.566 41.632 42.059 0.230 0.000 0.899 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 I N 0.231 120.744 120.570 -0.096 0.000 2.179 51 I HA -0.317 3.844 4.170 -0.014 0.000 0.242 51 I C 3.145 179.176 176.117 -0.143 0.000 1.088 51 I CA 1.661 62.828 61.300 -0.223 0.000 1.357 51 I CB -0.553 37.469 38.000 0.037 0.000 1.051 51 I HN 0.216 nan 8.210 nan 0.000 0.409 52 K N 0.499 120.888 120.400 -0.018 0.000 2.097 52 K HA -0.213 4.099 4.320 -0.014 0.000 0.206 52 K C 1.902 178.472 176.600 -0.051 0.000 1.049 52 K CA 1.758 58.047 56.287 0.005 0.000 0.933 52 K CB -0.888 31.632 32.500 0.033 0.000 0.717 52 K HN 0.452 nan 8.250 nan 0.000 0.442 53 E N -0.558 119.596 120.200 -0.078 0.000 2.028 53 E HA -0.078 4.264 4.350 -0.014 0.000 0.191 53 E C 2.354 178.842 176.600 -0.187 0.000 0.988 53 E CA 1.354 57.700 56.400 -0.090 0.000 0.799 53 E CB -0.121 29.550 29.700 -0.049 0.000 0.755 53 E HN 0.590 nan 8.360 nan 0.000 0.447 54 M N 0.010 119.387 119.600 -0.371 0.000 2.080 54 M HA -0.137 4.335 4.480 -0.014 0.000 0.260 54 M C 0.252 176.156 176.300 -0.661 0.000 1.068 54 M CA 1.187 56.126 55.300 -0.601 0.000 1.109 54 M CB -0.157 31.827 32.600 -1.026 0.000 1.342 54 M HN -0.084 nan 8.290 nan 0.000 0.405 55 F N -0.831 118.926 119.950 -0.321 0.000 2.377 55 F HA 0.377 4.896 4.527 -0.013 0.000 0.328 55 F C 1.206 176.843 175.800 -0.271 0.000 1.094 55 F CA -0.998 56.783 58.000 -0.365 0.000 1.093 55 F CB 0.207 38.992 39.000 -0.357 0.000 1.214 55 F HN -0.057 nan 8.300 nan 0.000 0.518 56 A N 1.057 123.795 122.820 -0.136 0.000 1.930 56 A HA 0.053 4.365 4.320 -0.014 0.000 0.217 56 A C 0.706 178.282 177.584 -0.014 0.000 1.175 56 A CA 1.395 53.353 52.037 -0.131 0.000 0.627 56 A CB -0.547 18.278 19.000 -0.291 0.000 0.815 56 A HN 0.665 nan 8.150 nan 0.000 0.443 57 T N -0.708 113.829 114.554 -0.027 0.000 2.971 57 T HA 0.558 4.900 4.350 -0.014 0.000 0.304 57 T C -1.280 173.422 174.700 0.003 0.000 1.038 57 T CA -0.359 61.774 62.100 0.055 0.000 1.007 57 T CB 1.946 70.920 68.868 0.177 0.000 1.055 57 T HN 0.156 nan 8.240 nan 0.000 0.451 58 V N 1.887 121.818 119.914 0.029 0.000 2.655 58 V HA 0.717 4.829 4.120 -0.014 0.000 0.301 58 V C 0.694 176.816 176.094 0.046 0.000 1.082 58 V CA -0.961 61.359 62.300 0.033 0.000 0.899 58 V CB 1.778 33.667 31.823 0.110 0.000 1.014 58 V HN 1.048 nan 8.190 nan 0.000 0.429 59 G N 2.614 111.438 108.800 0.041 0.000 2.553 59 G HA2 0.587 4.539 3.960 -0.014 0.000 0.278 59 G HA3 0.587 4.539 3.960 -0.014 0.000 0.278 59 G C 0.060 175.010 174.900 0.083 0.000 1.349 59 G CA 0.384 45.517 45.100 0.055 0.000 1.037 59 G HN 1.081 nan 8.290 nan 0.000 0.508 60 E N -0.616 119.629 120.200 0.076 0.000 2.392 60 E HA 0.328 4.670 4.350 -0.014 0.000 0.259 60 E C 0.648 177.312 176.600 0.107 0.000 1.108 60 E CA -0.119 56.330 56.400 0.081 0.000 0.916 60 E CB -0.107 29.628 29.700 0.057 0.000 0.989 60 E HN 0.677 nan 8.360 nan 0.000 0.432 61 N N -1.536 117.229 118.700 0.109 0.000 2.696 61 N HA -0.106 4.626 4.740 -0.014 0.000 0.256 61 N C -0.526 175.103 175.510 0.198 0.000 1.031 61 N CA 0.900 54.024 53.050 0.124 0.000 0.730 61 N CB -1.644 36.895 38.487 0.086 0.000 0.894 61 N HN 1.193 nan 8.380 nan 0.000 0.544 62 A N 0.303 123.276 122.820 0.254 0.000 2.317 62 A HA 0.719 5.031 4.320 -0.014 0.000 0.327 62 A C -0.498 177.379 177.584 0.489 0.000 1.178 62 A CA -0.612 51.642 52.037 0.362 0.000 0.817 62 A CB 1.663 20.869 19.000 0.344 0.000 1.189 62 A HN 0.458 nan 8.150 nan 0.000 0.489 63 W N 2.621 124.009 121.300 0.147 0.000 3.022 63 W HA 0.588 5.239 4.660 -0.015 0.000 0.335 63 W C -2.288 174.188 176.519 -0.071 0.000 1.133 63 W CA -0.721 56.672 57.345 0.080 0.000 1.219 63 W CB 2.019 31.551 29.460 0.119 0.000 1.409 63 W HN 0.537 nan 8.180 nan 0.000 0.507 64 V N 4.573 123.895 119.914 -0.985 0.000 2.612 64 V HA 0.142 4.254 4.120 -0.014 0.000 0.301 64 V C -0.309 175.066 176.094 -1.198 0.000 1.059 64 V CA -0.844 60.943 62.300 -0.855 0.000 0.886 64 V CB 1.591 33.280 31.823 -0.223 0.000 1.007 64 V HN 0.421 nan 8.190 nan 0.000 0.426 65 E N 6.695 126.294 120.200 -1.002 0.000 2.166 65 E HA 0.272 4.614 4.350 -0.014 0.000 0.279 65 E C -2.371 174.086 176.600 -0.237 0.000 1.095 65 E CA -1.971 54.021 56.400 -0.680 0.000 0.888 65 E CB 1.402 30.633 29.700 -0.782 0.000 1.041 65 E HN 0.394 nan 8.360 nan 0.000 0.414 66 P HA 0.134 nan 4.420 nan 0.000 0.269 66 P C -2.499 174.825 177.300 0.040 0.000 1.215 66 P CA -1.259 61.813 63.100 -0.047 0.000 0.780 66 P CB -0.049 31.450 31.700 -0.335 0.000 0.898 67 P HA 0.233 nan 4.420 nan 0.000 0.279 67 P C -0.875 176.256 177.300 -0.280 0.000 1.252 67 P CA -0.296 62.672 63.100 -0.221 0.000 0.811 67 P CB 1.058 32.564 31.700 -0.323 0.000 1.035 68 V N 2.666 122.308 119.914 -0.454 0.000 2.876 68 V HA 0.594 4.706 4.120 -0.014 0.000 0.312 68 V C -1.703 174.010 176.094 -0.635 0.000 1.085 68 V CA -0.683 61.434 62.300 -0.304 0.000 0.945 68 V CB 1.611 33.445 31.823 0.018 0.000 1.017 68 V HN 0.397 nan 8.190 nan 0.000 0.428 69 Y N 6.202 126.518 120.300 0.026 0.000 2.457 69 Y HA 0.816 5.358 4.550 -0.014 0.000 0.343 69 Y C -0.311 175.594 175.900 0.009 0.000 0.994 69 Y CA -0.892 57.122 58.100 -0.143 0.000 1.031 69 Y CB 1.944 40.358 38.460 -0.077 0.000 1.246 69 Y HN 0.722 nan 8.280 nan 0.000 0.449 70 F N -2.573 117.503 119.950 0.211 0.000 2.711 70 F HA 0.670 5.188 4.527 -0.014 0.000 0.313 70 F C 0.188 176.035 175.800 0.079 0.000 1.141 70 F CA -1.223 56.865 58.000 0.146 0.000 0.941 70 F CB 1.020 40.118 39.000 0.165 0.000 1.349 70 F HN 0.210 nan 8.300 nan 0.000 0.464 71 S N -0.896 114.989 115.700 0.308 0.000 2.404 71 S HA 0.086 4.547 4.470 -0.014 0.000 0.223 71 S C 0.812 175.330 174.600 -0.137 0.000 1.040 71 S CA 0.929 59.138 58.200 0.016 0.000 0.957 71 S CB -0.140 63.053 63.200 -0.012 0.000 0.826 71 S HN 0.737 nan 8.310 nan 0.000 0.491 72 Y N 0.034 120.538 120.300 0.340 0.000 2.740 72 Y HA 0.469 5.011 4.550 -0.014 0.000 0.257 72 Y C 2.260 178.259 175.900 0.165 0.000 1.064 72 Y CA 0.324 58.562 58.100 0.230 0.000 1.351 72 Y CB -0.292 38.228 38.460 0.101 0.000 1.439 72 Y HN 0.313 nan 8.280 nan 0.000 0.488 73 G N -0.379 108.443 108.800 0.038 0.000 2.399 73 G HA2 -0.345 3.607 3.960 -0.014 0.000 0.216 73 G HA3 -0.345 3.607 3.960 -0.014 0.000 0.216 73 G C 1.144 175.903 174.900 -0.237 0.000 1.096 73 G CA 0.556 45.281 45.100 -0.625 0.000 0.650 73 G HN 0.533 nan 8.290 nan 0.000 0.512 74 S N 0.525 116.172 115.700 -0.088 0.000 2.720 74 S HA 0.228 4.690 4.470 -0.014 0.000 0.222 74 S C 1.175 175.676 174.600 -0.165 0.000 0.958 74 S CA 1.010 59.147 58.200 -0.106 0.000 0.943 74 S CB 0.038 63.222 63.200 -0.026 0.000 0.779 74 S HN 0.431 nan 8.310 nan 0.000 0.526 75 N N 0.761 119.359 118.700 -0.170 0.000 2.177 75 N HA 0.381 5.112 4.740 -0.014 0.000 0.218 75 N C -0.668 174.652 175.510 -0.316 0.000 1.182 75 N CA -0.032 52.912 53.050 -0.176 0.000 0.882 75 N CB 0.633 39.093 38.487 -0.046 0.000 1.052 75 N HN 0.457 nan 8.380 nan 0.000 0.519 76 I N 1.615 121.925 120.570 -0.434 0.000 2.321 76 I HA 0.162 4.323 4.170 -0.014 0.000 0.291 76 I C -0.266 175.457 176.117 -0.656 0.000 0.998 76 I CA -0.435 60.586 61.300 -0.465 0.000 1.227 76 I CB 0.837 38.546 38.000 -0.485 0.000 1.368 76 I HN -0.091 nan 8.210 nan 0.000 0.466 77 H N 7.545 126.465 119.070 -0.250 0.000 2.718 77 H HA 0.473 5.020 4.556 -0.014 0.000 0.295 77 H C -0.451 174.709 175.328 -0.280 0.000 1.051 77 H CA -0.460 55.461 56.048 -0.213 0.000 1.260 77 H CB 1.424 31.096 29.762 -0.150 0.000 1.403 77 H HN 0.427 nan 8.280 nan 0.000 0.488 78 I N 1.677 122.079 120.570 -0.279 0.000 2.428 78 I HA 0.242 4.404 4.170 -0.014 0.000 0.296 78 I C 1.358 177.366 176.117 -0.181 0.000 0.985 78 I CA -0.255 60.814 61.300 -0.384 0.000 1.260 78 I CB 1.616 39.196 38.000 -0.700 0.000 1.389 78 I HN 0.548 nan 8.210 nan 0.000 0.484 79 G N 4.996 113.716 108.800 -0.134 0.000 2.546 79 G HA2 0.361 4.313 3.960 -0.014 0.000 0.239 79 G HA3 0.361 4.313 3.960 -0.014 0.000 0.239 79 G C -0.091 174.828 174.900 0.031 0.000 1.476 79 G CA -0.566 44.517 45.100 -0.028 0.000 1.064 79 G HN 0.497 nan 8.290 nan 0.000 0.561 80 R N 0.222 120.759 120.500 0.062 0.000 2.459 80 R HA 0.192 4.523 4.340 -0.014 0.000 0.281 80 R C -0.227 176.157 176.300 0.140 0.000 1.050 80 R CA -0.333 55.821 56.100 0.090 0.000 1.055 80 R CB 0.367 30.706 30.300 0.064 0.000 1.045 80 R HN 0.573 nan 8.270 nan 0.000 0.495 81 N N 1.814 120.607 118.700 0.154 0.000 2.642 81 N HA -0.267 4.465 4.740 -0.014 0.000 0.269 81 N C -1.189 174.464 175.510 0.238 0.000 1.073 81 N CA 0.923 54.072 53.050 0.165 0.000 0.748 81 N CB -0.860 37.688 38.487 0.102 0.000 0.894 81 N HN 0.369 nan 8.380 nan 0.000 0.548 82 F N 1.855 121.872 119.950 0.112 0.000 2.415 82 F HA 0.512 5.030 4.527 -0.014 0.000 0.348 82 F C -0.492 175.415 175.800 0.177 0.000 1.119 82 F CA -1.071 56.992 58.000 0.106 0.000 1.069 82 F CB 0.781 39.802 39.000 0.035 0.000 1.124 82 F HN 0.185 nan 8.300 nan 0.000 0.472 83 Y N 5.288 125.199 120.300 -0.649 0.000 2.350 83 Y HA 0.736 5.278 4.550 -0.014 0.000 0.338 83 Y C -1.396 173.974 175.900 -0.883 0.000 0.961 83 Y CA -0.887 56.877 58.100 -0.560 0.000 1.100 83 Y CB 1.375 39.714 38.460 -0.203 0.000 1.179 83 Y HN 0.849 nan 8.280 nan 0.000 0.454 84 A N 5.957 127.935 122.820 -1.404 0.000 2.359 84 A HA 0.476 4.788 4.320 -0.014 0.000 0.303 84 A C -1.218 175.785 177.584 -0.968 0.000 1.066 84 A CA -0.886 50.595 52.037 -0.926 0.000 0.730 84 A CB 1.002 19.659 19.000 -0.571 0.000 1.211 84 A HN 0.774 nan 8.150 nan 0.000 0.439 85 N N 0.639 118.998 118.700 -0.568 0.000 2.447 85 N HA 0.559 5.291 4.740 -0.014 0.000 0.271 85 N C -0.258 175.093 175.510 -0.265 0.000 1.226 85 N CA -0.613 52.149 53.050 -0.481 0.000 0.980 85 N CB 0.077 38.477 38.487 -0.145 0.000 1.206 85 N HN 0.399 nan 8.380 nan 0.000 0.558 86 F N 1.258 121.156 119.950 -0.087 0.000 2.569 86 F HA -0.169 4.350 4.527 -0.014 0.000 0.372 86 F C 1.578 177.375 175.800 -0.006 0.000 1.053 86 F CA 0.417 58.386 58.000 -0.050 0.000 1.282 86 F CB -0.402 38.593 39.000 -0.008 0.000 0.956 86 F HN 0.460 nan 8.300 nan 0.000 0.591 87 N N 0.178 119.012 118.700 0.223 0.000 2.727 87 N HA -0.246 4.485 4.740 -0.014 0.000 0.249 87 N C -0.663 174.959 175.510 0.186 0.000 1.048 87 N CA 0.297 53.475 53.050 0.214 0.000 0.714 87 N CB -1.091 37.522 38.487 0.211 0.000 0.959 87 N HN 0.512 nan 8.380 nan 0.000 0.544 88 L N 0.774 122.077 121.223 0.132 0.000 2.361 88 L HA 0.237 4.569 4.340 -0.014 0.000 0.278 88 L C 0.094 177.086 176.870 0.203 0.000 1.113 88 L CA 0.458 55.380 54.840 0.136 0.000 0.849 88 L CB 0.808 42.930 42.059 0.106 0.000 1.155 88 L HN 0.102 nan 8.230 nan 0.000 0.452 89 T N 7.225 121.896 114.554 0.196 0.000 2.770 89 T HA 0.585 4.926 4.350 -0.014 0.000 0.283 89 T C -0.130 174.677 174.700 0.178 0.000 0.988 89 T CA -0.097 62.137 62.100 0.224 0.000 0.957 89 T CB 0.574 69.541 68.868 0.164 0.000 0.930 89 T HN 0.461 nan 8.240 nan 0.000 0.443 90 I N 3.264 123.968 120.570 0.223 0.000 2.439 90 I HA 0.292 4.454 4.170 -0.014 0.000 0.283 90 I C -0.291 175.952 176.117 0.209 0.000 1.023 90 I CA -1.055 60.354 61.300 0.182 0.000 1.100 90 I CB 1.870 39.958 38.000 0.147 0.000 1.238 90 I HN 0.293 nan 8.210 nan 0.000 0.445 91 V N 5.570 125.577 119.914 0.155 0.000 2.276 91 V HA 0.042 4.154 4.120 -0.014 0.000 0.249 91 V C 0.283 176.484 176.094 0.179 0.000 1.160 91 V CA -0.362 62.033 62.300 0.159 0.000 1.042 91 V CB -0.068 31.819 31.823 0.107 0.000 1.224 91 V HN 0.726 nan 8.190 nan 0.000 0.496 92 D N 2.130 122.670 120.400 0.234 0.000 2.943 92 D HA 0.062 4.694 4.640 -0.014 0.000 0.249 92 D C 0.428 176.915 176.300 0.312 0.000 1.231 92 D CA -0.464 53.666 54.000 0.216 0.000 0.979 92 D CB 0.637 41.528 40.800 0.151 0.000 1.053 92 D HN 0.385 nan 8.370 nan 0.000 0.504 93 D N -0.101 120.482 120.400 0.306 0.000 2.312 93 D HA -0.091 4.541 4.640 -0.014 0.000 0.211 93 D C -0.082 176.297 176.300 0.132 0.000 0.964 93 D CA 0.813 54.995 54.000 0.303 0.000 0.877 93 D CB 0.367 41.376 40.800 0.349 0.000 0.924 93 D HN 0.365 nan 8.370 nan 0.000 0.515 94 Y N 0.030 120.319 120.300 -0.018 0.000 2.829 94 Y HA 0.144 4.686 4.550 -0.013 0.000 0.322 94 Y C -0.515 175.374 175.900 -0.019 0.000 1.357 94 Y CA -1.515 56.541 58.100 -0.073 0.000 1.081 94 Y CB 0.638 39.048 38.460 -0.084 0.000 1.339 94 Y HN -0.390 nan 8.280 nan 0.000 0.469 95 T N 2.717 116.964 114.554 -0.513 0.000 2.866 95 T HA 0.395 4.737 4.350 -0.014 0.000 0.293 95 T C -0.581 174.023 174.700 -0.160 0.000 1.005 95 T CA 0.195 62.087 62.100 -0.347 0.000 1.162 95 T CB -0.396 68.151 68.868 -0.535 0.000 0.968 95 T HN 0.348 nan 8.240 nan 0.000 0.530 96 V N 4.177 124.048 119.914 -0.070 0.000 2.483 96 V HA 0.444 4.555 4.120 -0.014 0.000 0.297 96 V C 0.040 176.096 176.094 -0.063 0.000 1.027 96 V CA -0.762 61.500 62.300 -0.064 0.000 0.855 96 V CB 2.182 33.962 31.823 -0.073 0.000 0.995 96 V HN 1.008 nan 8.190 nan 0.000 0.424 97 T N 6.414 120.931 114.554 -0.062 0.000 2.847 97 T HA 0.660 5.002 4.350 -0.014 0.000 0.291 97 T C -0.447 174.204 174.700 -0.081 0.000 0.998 97 T CA -0.153 61.910 62.100 -0.062 0.000 0.967 97 T CB 1.061 69.896 68.868 -0.055 0.000 0.954 97 T HN 0.365 nan 8.240 nan 0.000 0.441 98 I N 2.649 123.139 120.570 -0.133 0.000 2.378 98 I HA 0.503 4.664 4.170 -0.014 0.000 0.291 98 I C 1.253 177.325 176.117 -0.075 0.000 0.992 98 I CA -0.505 60.725 61.300 -0.117 0.000 1.154 98 I CB 1.553 39.408 38.000 -0.242 0.000 1.315 98 I HN 0.721 nan 8.210 nan 0.000 0.448 99 G N 4.667 113.461 108.800 -0.010 0.000 2.447 99 G HA2 0.100 4.051 3.960 -0.014 0.000 0.269 99 G HA3 0.100 4.051 3.960 -0.014 0.000 0.269 99 G C -0.301 174.624 174.900 0.042 0.000 1.455 99 G CA -0.407 44.700 45.100 0.012 0.000 1.061 99 G HN 0.542 nan 8.290 nan 0.000 0.545 100 D N 0.332 120.764 120.400 0.053 0.000 2.312 100 D HA 0.149 4.781 4.640 -0.014 0.000 0.248 100 D C 0.096 176.456 176.300 0.100 0.000 1.086 100 D CA -0.221 53.825 54.000 0.076 0.000 0.948 100 D CB 0.594 41.426 40.800 0.053 0.000 1.162 100 D HN 0.381 nan 8.370 nan 0.000 0.446 101 N N -0.216 118.554 118.700 0.117 0.000 2.705 101 N HA -0.162 4.570 4.740 -0.014 0.000 0.255 101 N C -0.897 174.690 175.510 0.128 0.000 1.008 101 N CA 0.327 53.440 53.050 0.105 0.000 0.742 101 N CB -1.103 37.420 38.487 0.060 0.000 0.906 101 N HN 0.137 nan 8.380 nan 0.000 0.541 102 V N 1.249 121.284 119.914 0.202 0.000 2.427 102 V HA 0.438 4.550 4.120 -0.014 0.000 0.286 102 V C 0.678 176.885 176.094 0.187 0.000 1.034 102 V CA -0.600 61.838 62.300 0.230 0.000 0.893 102 V CB 1.887 33.897 31.823 0.310 0.000 0.982 102 V HN 0.162 nan 8.190 nan 0.000 0.452 103 L N 6.354 127.689 121.223 0.187 0.000 2.313 103 L HA 0.626 4.958 4.340 -0.014 0.000 0.283 103 L C -0.599 176.431 176.870 0.266 0.000 1.013 103 L CA -0.237 54.710 54.840 0.177 0.000 0.816 103 L CB 1.590 43.715 42.059 0.110 0.000 1.236 103 L HN 0.447 nan 8.230 nan 0.000 0.419 104 I N 2.749 123.399 120.570 0.132 0.000 2.410 104 I HA 0.497 4.659 4.170 -0.014 0.000 0.286 104 I C 0.424 176.619 176.117 0.130 0.000 1.009 104 I CA -0.490 60.888 61.300 0.129 0.000 1.111 104 I CB 1.932 39.968 38.000 0.059 0.000 1.262 104 I HN 0.692 nan 8.210 nan 0.000 0.443 105 A N 8.311 131.252 122.820 0.201 0.000 2.310 105 A HA 0.589 4.901 4.320 -0.014 0.000 0.260 105 A C -2.436 175.232 177.584 0.140 0.000 1.112 105 A CA -1.034 51.123 52.037 0.200 0.000 0.804 105 A CB -0.465 18.666 19.000 0.218 0.000 1.081 105 A HN 0.419 nan 8.150 nan 0.000 0.499 106 P HA 0.100 nan 4.420 nan 0.000 0.269 106 P C -0.586 176.840 177.300 0.211 0.000 1.215 106 P CA -0.092 63.130 63.100 0.204 0.000 0.780 106 P CB 0.148 32.025 31.700 0.295 0.000 0.898 107 N N -1.556 117.245 118.700 0.169 0.000 2.714 107 N HA -0.124 4.608 4.740 -0.014 0.000 0.253 107 N C -0.809 174.740 175.510 0.064 0.000 1.024 107 N CA 0.549 53.647 53.050 0.080 0.000 0.726 107 N CB -1.550 36.911 38.487 -0.044 0.000 0.908 107 N HN 0.146 nan 8.380 nan 0.000 0.542 108 V N 0.491 120.458 119.914 0.088 0.000 2.612 108 V HA 0.513 4.625 4.120 -0.014 0.000 0.301 108 V C 0.710 176.847 176.094 0.073 0.000 1.046 108 V CA -0.150 62.197 62.300 0.079 0.000 0.946 108 V CB 2.257 34.132 31.823 0.086 0.000 1.003 108 V HN 0.265 nan 8.190 nan 0.000 0.459 109 T N 5.640 120.230 114.554 0.061 0.000 2.881 109 T HA 0.629 4.970 4.350 -0.014 0.000 0.291 109 T C -0.705 174.033 174.700 0.063 0.000 0.990 109 T CA -0.317 61.820 62.100 0.062 0.000 0.976 109 T CB 0.912 69.804 68.868 0.039 0.000 0.970 109 T HN 0.332 nan 8.240 nan 0.000 0.438 110 L N 2.086 123.353 121.223 0.074 0.000 2.334 110 L HA 0.858 5.190 4.340 -0.014 0.000 0.276 110 L C 0.114 177.030 176.870 0.076 0.000 1.014 110 L CA -0.811 54.071 54.840 0.069 0.000 0.815 110 L CB 2.046 44.141 42.059 0.061 0.000 1.268 110 L HN 0.634 nan 8.230 nan 0.000 0.428 111 S N 0.522 116.267 115.700 0.075 0.000 2.545 111 S HA 0.204 4.666 4.470 -0.014 0.000 0.259 111 S C 0.270 174.924 174.600 0.091 0.000 1.092 111 S CA -0.666 57.581 58.200 0.078 0.000 1.054 111 S CB 1.285 64.520 63.200 0.059 0.000 1.146 111 S HN 0.447 nan 8.310 nan 0.000 0.447 112 V N 2.052 122.032 119.914 0.110 0.000 3.141 112 V HA 0.241 4.353 4.120 -0.014 0.000 0.265 112 V C 0.766 176.940 176.094 0.134 0.000 1.126 112 V CA 0.873 63.265 62.300 0.154 0.000 1.141 112 V CB -1.035 30.889 31.823 0.169 0.000 0.743 112 V HN 0.745 nan 8.190 nan 0.000 0.492 113 T N 1.305 115.880 114.554 0.035 0.000 2.829 113 T HA 0.735 5.077 4.350 -0.014 0.000 0.282 113 T C 0.241 174.736 174.700 -0.342 0.000 0.990 113 T CA 0.303 62.313 62.100 -0.149 0.000 1.028 113 T CB 1.461 70.247 68.868 -0.136 0.000 0.951 113 T HN 0.662 nan 8.240 nan 0.000 0.460 114 G N 0.881 109.168 108.800 -0.855 0.000 2.733 114 G HA2 0.630 4.582 3.960 -0.014 0.000 0.288 114 G HA3 0.630 4.582 3.960 -0.014 0.000 0.288 114 G C -1.651 172.558 174.900 -1.151 0.000 1.373 114 G CA -0.668 43.897 45.100 -0.893 0.000 0.895 114 G HN 0.703 nan 8.290 nan 0.000 0.479 115 H N 0.223 119.117 119.070 -0.294 0.000 2.572 115 H HA 0.391 4.939 4.556 -0.014 0.000 0.359 115 H C -2.136 173.342 175.328 0.250 0.000 1.134 115 H CA -1.185 54.831 56.048 -0.054 0.000 1.187 115 H CB 2.442 32.181 29.762 -0.038 0.000 1.597 115 H HN 0.298 nan 8.280 nan 0.000 0.524 116 P HA -0.059 nan 4.420 nan 0.000 0.266 116 P C 1.170 178.612 177.300 0.238 0.000 1.195 116 P CA 0.003 63.293 63.100 0.315 0.000 0.768 116 P CB 1.297 33.125 31.700 0.214 0.000 0.838 117 V N 2.050 122.083 119.914 0.197 0.000 2.287 117 V HA -0.210 3.901 4.120 -0.014 0.000 0.248 117 V C 1.437 177.608 176.094 0.130 0.000 1.053 117 V CA 1.591 63.977 62.300 0.144 0.000 1.027 117 V CB -1.594 30.296 31.823 0.112 0.000 0.646 117 V HN 0.675 nan 8.190 nan 0.000 0.447 118 H N 0.225 119.340 119.070 0.076 0.000 3.046 118 H HA 0.012 4.560 4.556 -0.014 0.000 0.303 118 H C 1.371 176.721 175.328 0.036 0.000 1.002 118 H CA 0.210 56.291 56.048 0.055 0.000 1.460 118 H CB 0.252 30.016 29.762 0.003 0.000 1.493 118 H HN 0.634 nan 8.280 nan 0.000 0.559 119 H N 1.663 120.738 119.070 0.009 0.000 2.573 119 H HA 0.008 4.555 4.556 -0.014 0.000 0.279 119 H C 1.161 176.569 175.328 0.134 0.000 1.066 119 H CA 0.906 56.984 56.048 0.050 0.000 1.179 119 H CB 0.203 29.949 29.762 -0.027 0.000 1.303 119 H HN 0.711 nan 8.280 nan 0.000 0.626 120 E N -0.010 120.112 120.200 -0.130 0.000 2.485 120 E HA 0.201 4.542 4.350 -0.014 0.000 0.213 120 E C 1.330 177.892 176.600 -0.064 0.000 0.923 120 E CA -0.039 56.250 56.400 -0.185 0.000 1.054 120 E CB 0.307 29.886 29.700 -0.203 0.000 1.077 120 E HN 0.534 nan 8.360 nan 0.000 0.509 121 L N 0.769 121.994 121.223 0.003 0.000 2.509 121 L HA 0.147 4.479 4.340 -0.014 0.000 0.222 121 L C 1.177 178.074 176.870 0.045 0.000 1.123 121 L CA 0.492 55.342 54.840 0.016 0.000 0.856 121 L CB 0.070 42.159 42.059 0.050 0.000 0.985 121 L HN 0.072 nan 8.230 nan 0.000 0.456 122 R N -1.671 118.861 120.500 0.054 0.000 2.690 122 R HA 0.192 4.524 4.340 -0.014 0.000 0.419 122 R C 0.991 177.314 176.300 0.039 0.000 1.090 122 R CA -0.292 55.845 56.100 0.061 0.000 1.064 122 R CB -0.080 30.275 30.300 0.093 0.000 1.391 122 R HN -0.047 nan 8.270 nan 0.000 0.586 123 K N 1.045 121.461 120.400 0.026 0.000 2.211 123 K HA -0.020 4.292 4.320 -0.014 0.000 0.204 123 K C 0.320 176.933 176.600 0.022 0.000 1.047 123 K CA 1.143 57.447 56.287 0.029 0.000 0.935 123 K CB 0.094 32.603 32.500 0.016 0.000 0.728 123 K HN 0.362 nan 8.250 nan 0.000 0.452 124 N N -0.273 118.437 118.700 0.017 0.000 2.416 124 N HA 0.073 4.804 4.740 -0.014 0.000 0.267 124 N C -0.431 175.087 175.510 0.013 0.000 1.294 124 N CA 0.327 53.385 53.050 0.013 0.000 0.891 124 N CB 1.623 40.117 38.487 0.013 0.000 1.238 124 N HN 0.179 nan 8.380 nan 0.000 0.508 125 G N 1.659 110.468 108.800 0.016 0.000 2.351 125 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.297 125 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.297 125 G C -0.222 174.720 174.900 0.069 0.000 1.054 125 G CA 0.104 45.229 45.100 0.041 0.000 1.123 125 G HN 0.335 nan 8.290 nan 0.000 0.512 126 E N 0.001 120.234 120.200 0.056 0.000 2.354 126 E HA 0.702 5.044 4.350 -0.014 0.000 0.269 126 E C 1.200 177.717 176.600 -0.138 0.000 1.036 126 E CA -0.033 56.331 56.400 -0.058 0.000 0.876 126 E CB 0.546 30.235 29.700 -0.018 0.000 1.009 126 E HN 0.628 nan 8.360 nan 0.000 0.416 127 M N 1.278 120.570 119.600 -0.514 0.000 2.667 127 M HA 0.593 5.065 4.480 -0.014 0.000 0.286 127 M C -1.335 174.595 176.300 -0.616 0.000 1.270 127 M CA -1.153 53.722 55.300 -0.710 0.000 0.826 127 M CB 1.733 33.777 32.600 -0.927 0.000 1.743 127 M HN 0.465 nan 8.290 nan 0.000 0.460 128 Y N -1.822 118.306 120.300 -0.287 0.000 2.576 128 Y HA 0.889 5.431 4.550 -0.014 0.000 0.346 128 Y C -1.168 174.754 175.900 0.037 0.000 1.018 128 Y CA -1.093 56.987 58.100 -0.034 0.000 1.050 128 Y CB 1.725 40.229 38.460 0.074 0.000 1.280 128 Y HN 0.736 nan 8.280 nan 0.000 0.474 129 S N 1.830 117.582 115.700 0.088 0.000 2.571 129 S HA 0.717 5.179 4.470 -0.014 0.000 0.284 129 S C -1.865 172.559 174.600 -0.294 0.000 1.128 129 S CA -0.608 57.605 58.200 0.023 0.000 0.970 129 S CB 0.600 63.882 63.200 0.138 0.000 1.039 129 S HN 0.507 nan 8.310 nan 0.000 0.485 130 F N 3.773 123.916 119.950 0.321 0.000 2.539 130 F HA 0.453 4.972 4.527 -0.013 0.000 0.318 130 F C -2.275 173.638 175.800 0.188 0.000 1.135 130 F CA -2.073 56.092 58.000 0.276 0.000 0.915 130 F CB 1.881 41.011 39.000 0.216 0.000 1.176 130 F HN 0.275 nan 8.300 nan 0.000 0.440 131 P HA 0.089 nan 4.420 nan 0.000 0.264 131 P C -0.387 176.954 177.300 0.069 0.000 1.183 131 P CA 0.486 63.603 63.100 0.029 0.000 0.763 131 P CB 1.083 32.697 31.700 -0.143 0.000 0.807 132 I N 2.321 122.910 120.570 0.032 0.000 2.498 132 I HA 0.318 4.480 4.170 -0.014 0.000 0.301 132 I C 0.493 176.610 176.117 0.000 0.000 0.984 132 I CA -0.222 61.099 61.300 0.035 0.000 1.204 132 I CB 1.675 39.700 38.000 0.041 0.000 1.362 132 I HN 0.201 nan 8.210 nan 0.000 0.471 133 T N 6.162 120.720 114.554 0.007 0.000 2.985 133 T HA 0.432 4.774 4.350 -0.014 0.000 0.315 133 T C -0.474 174.230 174.700 0.007 0.000 1.001 133 T CA -0.341 61.755 62.100 -0.006 0.000 1.016 133 T CB 0.611 69.475 68.868 -0.008 0.000 0.993 133 T HN 0.113 nan 8.240 nan 0.000 0.454 134 I N 3.367 123.940 120.570 0.004 0.000 2.315 134 I HA 0.394 4.556 4.170 -0.014 0.000 0.291 134 I C 1.310 177.443 176.117 0.027 0.000 1.006 134 I CA -0.505 60.811 61.300 0.026 0.000 1.265 134 I CB 0.472 38.495 38.000 0.039 0.000 1.387 134 I HN 0.658 nan 8.210 nan 0.000 0.475 135 G N 6.524 115.346 108.800 0.037 0.000 2.570 135 G HA2 0.100 4.052 3.960 -0.014 0.000 0.276 135 G HA3 0.100 4.052 3.960 -0.014 0.000 0.276 135 G C 0.256 175.186 174.900 0.050 0.000 1.346 135 G CA -0.583 44.538 45.100 0.036 0.000 1.034 135 G HN 0.643 nan 8.290 nan 0.000 0.512 136 N N 0.939 119.667 118.700 0.046 0.000 2.530 136 N HA 0.070 4.801 4.740 -0.014 0.000 0.277 136 N C -0.031 175.521 175.510 0.070 0.000 1.168 136 N CA -0.210 52.873 53.050 0.056 0.000 0.979 136 N CB 0.620 39.132 38.487 0.041 0.000 1.141 136 N HN 0.495 nan 8.380 nan 0.000 0.459 137 N N -0.831 117.918 118.700 0.081 0.000 2.740 137 N HA -0.158 4.574 4.740 -0.014 0.000 0.248 137 N C -1.014 174.567 175.510 0.119 0.000 1.062 137 N CA 0.425 53.527 53.050 0.087 0.000 0.704 137 N CB -1.281 37.244 38.487 0.063 0.000 0.968 137 N HN 0.221 nan 8.380 nan 0.000 0.547 138 V N 0.122 120.122 119.914 0.143 0.000 2.532 138 V HA 0.519 4.630 4.120 -0.014 0.000 0.295 138 V C 0.120 176.376 176.094 0.270 0.000 1.041 138 V CA -0.677 61.728 62.300 0.175 0.000 0.926 138 V CB 1.940 33.843 31.823 0.132 0.000 0.992 138 V HN 0.365 nan 8.190 nan 0.000 0.457 139 W N 6.424 127.758 121.300 0.056 0.000 2.538 139 W HA 0.698 5.347 4.660 -0.019 0.000 0.322 139 W C -1.206 175.349 176.519 0.059 0.000 1.028 139 W CA -1.533 55.845 57.345 0.055 0.000 1.228 139 W CB 1.023 30.511 29.460 0.047 0.000 1.356 139 W HN 0.382 nan 8.180 nan 0.000 0.452 140 I N 7.021 127.603 120.570 0.021 0.000 2.339 140 I HA 0.431 4.592 4.170 -0.014 0.000 0.290 140 I C 1.199 177.135 176.117 -0.302 0.000 0.994 140 I CA -0.777 60.424 61.300 -0.165 0.000 1.191 140 I CB 0.956 38.961 38.000 0.010 0.000 1.343 140 I HN 0.610 nan 8.210 nan 0.000 0.458 141 G N 4.033 112.544 108.800 -0.481 0.000 2.611 141 G HA2 0.225 4.177 3.960 -0.014 0.000 0.273 141 G HA3 0.225 4.177 3.960 -0.014 0.000 0.273 141 G C -0.048 174.808 174.900 -0.074 0.000 1.305 141 G CA -0.385 44.506 45.100 -0.349 0.000 1.010 141 G HN 0.580 nan 8.290 nan 0.000 0.509 142 S N -0.795 114.907 115.700 0.002 0.000 2.579 142 S HA 0.190 4.652 4.470 -0.014 0.000 0.275 142 S C 0.376 175.085 174.600 0.181 0.000 1.345 142 S CA -0.034 58.234 58.200 0.114 0.000 1.031 142 S CB 0.140 63.395 63.200 0.091 0.000 0.892 142 S HN 0.721 nan 8.310 nan 0.000 0.529 143 H N -2.153 116.932 119.070 0.025 0.000 2.741 143 H HA -0.139 4.409 4.556 -0.013 0.000 0.305 143 H C -0.450 174.883 175.328 0.008 0.000 1.169 143 H CA -0.109 55.952 56.048 0.021 0.000 1.144 143 H CB -1.769 28.004 29.762 0.018 0.000 1.397 143 H HN 0.182 nan 8.280 nan 0.000 0.409 144 V N 1.250 121.228 119.914 0.106 0.000 2.644 144 V HA 0.320 4.432 4.120 -0.014 0.000 0.295 144 V C 0.529 176.651 176.094 0.048 0.000 1.053 144 V CA -0.448 61.884 62.300 0.052 0.000 0.987 144 V CB 2.114 33.945 31.823 0.013 0.000 1.006 144 V HN 0.096 nan 8.190 nan 0.000 0.472 145 V N 6.072 126.010 119.914 0.039 0.000 2.540 145 V HA 0.519 4.631 4.120 -0.014 0.000 0.302 145 V C -0.387 175.731 176.094 0.040 0.000 1.035 145 V CA -0.438 61.886 62.300 0.040 0.000 0.873 145 V CB 1.815 33.660 31.823 0.037 0.000 0.992 145 V HN 0.635 nan 8.190 nan 0.000 0.428 146 I N 4.545 125.143 120.570 0.047 0.000 2.389 146 I HA 0.405 4.566 4.170 -0.014 0.000 0.288 146 I C 0.211 176.365 176.117 0.061 0.000 0.999 146 I CA -0.190 61.139 61.300 0.049 0.000 1.129 146 I CB 1.550 39.578 38.000 0.048 0.000 1.288 146 I HN 0.628 nan 8.210 nan 0.000 0.444 147 N N 6.697 125.437 118.700 0.066 0.000 2.434 147 N HA 0.364 5.096 4.740 -0.014 0.000 0.266 147 N C -2.523 173.055 175.510 0.114 0.000 1.223 147 N CA -1.390 51.711 53.050 0.086 0.000 0.972 147 N CB 0.725 39.263 38.487 0.085 0.000 1.207 147 N HN 0.244 nan 8.380 nan 0.000 0.525 148 P HA -0.084 nan 4.420 nan 0.000 0.264 148 P C 0.337 177.771 177.300 0.223 0.000 1.173 148 P CA 1.082 64.329 63.100 0.246 0.000 0.761 148 P CB 0.181 32.113 31.700 0.387 0.000 0.794 149 G N 1.212 110.176 108.800 0.272 0.000 2.296 149 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.282 149 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.282 149 G C 0.186 175.141 174.900 0.092 0.000 1.014 149 G CA -0.028 45.193 45.100 0.203 0.000 0.812 149 G HN 0.522 nan 8.290 nan 0.000 0.508 150 V N 0.435 120.398 119.914 0.082 0.000 2.509 150 V HA 0.613 4.725 4.120 -0.014 0.000 0.284 150 V C 0.650 176.768 176.094 0.040 0.000 1.047 150 V CA 0.168 62.498 62.300 0.050 0.000 0.952 150 V CB 1.833 33.685 31.823 0.049 0.000 0.988 150 V HN 0.297 nan 8.190 nan 0.000 0.469 151 T N 6.207 120.778 114.554 0.028 0.000 2.786 151 T HA 0.531 4.873 4.350 -0.014 0.000 0.283 151 T C -0.360 174.354 174.700 0.023 0.000 0.992 151 T CA -0.267 61.847 62.100 0.023 0.000 0.954 151 T CB 0.784 69.663 68.868 0.018 0.000 0.934 151 T HN 0.305 nan 8.240 nan 0.000 0.440 152 I N 3.451 124.037 120.570 0.026 0.000 2.307 152 I HA 0.312 4.474 4.170 -0.014 0.000 0.289 152 I C 1.327 177.463 176.117 0.032 0.000 1.021 152 I CA -0.461 60.857 61.300 0.030 0.000 1.224 152 I CB 0.504 38.526 38.000 0.037 0.000 1.376 152 I HN 0.705 nan 8.210 nan 0.000 0.470 153 G N 5.610 114.428 108.800 0.030 0.000 2.690 153 G HA2 0.026 3.977 3.960 -0.014 0.000 0.239 153 G HA3 0.026 3.977 3.960 -0.014 0.000 0.239 153 G C 0.071 174.995 174.900 0.040 0.000 1.233 153 G CA -0.396 44.722 45.100 0.031 0.000 0.847 153 G HN 0.578 nan 8.290 nan 0.000 0.588 154 D N 0.363 120.786 120.400 0.038 0.000 2.378 154 D HA -0.027 4.605 4.640 -0.014 0.000 0.238 154 D C 0.975 177.309 176.300 0.056 0.000 1.180 154 D CA 0.268 54.296 54.000 0.046 0.000 0.895 154 D CB 0.366 41.188 40.800 0.037 0.000 1.192 154 D HN 0.458 nan 8.370 nan 0.000 0.438 155 N N -0.603 118.137 118.700 0.067 0.000 2.690 155 N HA -0.199 4.533 4.740 -0.014 0.000 0.249 155 N C -0.401 175.166 175.510 0.096 0.000 1.125 155 N CA 0.788 53.885 53.050 0.079 0.000 0.794 155 N CB -1.117 37.407 38.487 0.061 0.000 1.152 155 N HN 0.171 nan 8.380 nan 0.000 0.571 156 S N -0.252 115.504 115.700 0.093 0.000 2.652 156 S HA 0.620 5.082 4.470 -0.014 0.000 0.270 156 S C 0.512 175.186 174.600 0.123 0.000 1.243 156 S CA -0.597 57.658 58.200 0.093 0.000 0.999 156 S CB 2.544 65.782 63.200 0.064 0.000 0.973 156 S HN 0.047 nan 8.310 nan 0.000 0.544 157 V N 2.588 122.565 119.914 0.105 0.000 2.604 157 V HA 0.484 4.596 4.120 -0.014 0.000 0.305 157 V C -0.889 175.181 176.094 -0.039 0.000 1.043 157 V CA -0.675 61.674 62.300 0.083 0.000 0.888 157 V CB 1.743 33.667 31.823 0.169 0.000 0.995 157 V HN 0.659 nan 8.190 nan 0.000 0.429 158 I N 3.730 124.211 120.570 -0.149 0.000 2.382 158 I HA 0.402 4.564 4.170 -0.014 0.000 0.285 158 I C 0.896 176.848 176.117 -0.275 0.000 1.007 158 I CA -0.088 61.120 61.300 -0.154 0.000 1.142 158 I CB 1.143 39.087 38.000 -0.094 0.000 1.289 158 I HN 0.730 nan 8.210 nan 0.000 0.453 159 G N 4.476 113.152 108.800 -0.207 0.000 2.554 159 G HA2 0.347 4.298 3.960 -0.014 0.000 0.238 159 G HA3 0.347 4.298 3.960 -0.014 0.000 0.238 159 G C 0.418 175.216 174.900 -0.170 0.000 1.259 159 G CA -0.268 44.702 45.100 -0.218 0.000 0.843 159 G HN 0.826 nan 8.290 nan 0.000 0.582 160 A N 0.228 122.949 122.820 -0.165 0.000 2.561 160 A HA 0.503 4.815 4.320 -0.014 0.000 0.234 160 A C 1.761 179.316 177.584 -0.048 0.000 1.055 160 A CA 1.306 53.284 52.037 -0.098 0.000 0.756 160 A CB -0.328 18.618 19.000 -0.092 0.000 0.986 160 A HN 2.656 nan 8.150 nan 0.000 0.505 161 G N 1.554 110.356 108.800 0.003 0.000 2.179 161 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.260 161 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.260 161 G C 0.567 175.481 174.900 0.022 0.000 0.977 161 G CA 0.513 45.634 45.100 0.034 0.000 0.641 161 G HN 1.250 nan 8.290 nan 0.000 0.533 162 S N 0.428 116.128 115.700 -0.000 0.000 2.572 162 S HA 0.535 4.996 4.470 -0.014 0.000 0.279 162 S C 0.501 175.110 174.600 0.015 0.000 1.341 162 S CA 0.059 58.258 58.200 -0.001 0.000 1.043 162 S CB 0.951 64.139 63.200 -0.021 0.000 0.887 162 S HN 0.299 nan 8.310 nan 0.000 0.516 163 I N 3.503 124.083 120.570 0.017 0.000 2.460 163 I HA 0.203 4.365 4.170 -0.014 0.000 0.277 163 I C -0.448 175.682 176.117 0.023 0.000 1.057 163 I CA -0.422 60.893 61.300 0.024 0.000 1.179 163 I CB 0.750 38.766 38.000 0.027 0.000 1.329 163 I HN 0.259 nan 8.210 nan 0.000 0.478 164 V N 6.036 125.964 119.914 0.024 0.000 2.415 164 V HA 0.112 4.223 4.120 -0.014 0.000 0.267 164 V C 1.494 177.607 176.094 0.032 0.000 1.042 164 V CA 0.279 62.594 62.300 0.024 0.000 1.000 164 V CB 0.666 32.503 31.823 0.023 0.000 1.015 164 V HN 0.860 nan 8.190 nan 0.000 0.478 165 T N 1.406 115.977 114.554 0.028 0.000 2.959 165 T HA 0.316 4.657 4.350 -0.014 0.000 0.254 165 T C 0.509 175.222 174.700 0.022 0.000 1.003 165 T CA -0.069 62.050 62.100 0.032 0.000 0.950 165 T CB 0.355 69.241 68.868 0.030 0.000 1.090 165 T HN 0.478 nan 8.240 nan 0.000 0.503 166 K N 0.862 121.272 120.400 0.016 0.000 2.352 166 K HA 0.537 4.848 4.320 -0.014 0.000 0.240 166 K C -1.390 175.217 176.600 0.012 0.000 1.017 166 K CA -0.957 55.336 56.287 0.009 0.000 0.851 166 K CB 1.391 33.894 32.500 0.005 0.000 1.261 166 K HN -0.019 nan 8.250 nan 0.000 0.451 167 D N 1.130 121.535 120.400 0.008 0.000 2.414 167 D HA 0.127 4.759 4.640 -0.014 0.000 0.242 167 D C -0.464 175.844 176.300 0.012 0.000 1.129 167 D CA 0.205 54.211 54.000 0.011 0.000 0.885 167 D CB 0.501 41.305 40.800 0.007 0.000 1.198 167 D HN 0.146 nan 8.370 nan 0.000 0.437 168 I N 4.306 124.886 120.570 0.016 0.000 2.362 168 I HA 0.248 4.410 4.170 -0.014 0.000 0.289 168 I C -2.015 174.113 176.117 0.020 0.000 0.994 168 I CA -2.697 58.614 61.300 0.017 0.000 1.158 168 I CB 1.226 39.237 38.000 0.019 0.000 1.315 168 I HN 0.101 nan 8.210 nan 0.000 0.451 169 P HA 0.272 nan 4.420 nan 0.000 0.274 169 P C -2.784 174.531 177.300 0.026 0.000 1.260 169 P CA -1.218 61.894 63.100 0.020 0.000 0.793 169 P CB -0.418 31.293 31.700 0.018 0.000 1.048 170 P HA 0.197 nan 4.420 nan 0.000 0.282 170 P C -0.176 177.146 177.300 0.038 0.000 1.259 170 P CA -0.206 62.914 63.100 0.034 0.000 0.826 170 P CB 0.189 31.907 31.700 0.031 0.000 1.064 171 N N -2.109 116.619 118.700 0.047 0.000 2.776 171 N HA -0.089 4.643 4.740 -0.014 0.000 0.250 171 N C -0.076 175.465 175.510 0.051 0.000 1.112 171 N CA 1.137 54.217 53.050 0.050 0.000 0.733 171 N CB -1.727 36.785 38.487 0.042 0.000 1.097 171 N HN 0.420 nan 8.380 nan 0.000 0.558 172 V N -4.511 115.433 119.914 0.051 0.000 3.164 172 V HA 0.887 4.999 4.120 -0.014 0.000 0.313 172 V C 0.325 176.451 176.094 0.054 0.000 1.188 172 V CA -0.792 61.536 62.300 0.046 0.000 1.058 172 V CB 2.759 34.602 31.823 0.033 0.000 1.110 172 V HN -0.192 nan 8.190 nan 0.000 0.453 173 V N 1.107 121.048 119.914 0.044 0.000 2.443 173 V HA 0.873 4.984 4.120 -0.014 0.000 0.293 173 V C 0.195 176.299 176.094 0.017 0.000 1.021 173 V CA 0.202 62.526 62.300 0.039 0.000 0.848 173 V CB 0.930 32.785 31.823 0.053 0.000 0.998 173 V HN 1.437 nan 8.190 nan 0.000 0.424 174 A N 3.987 126.807 122.820 0.000 0.000 2.365 174 A HA 1.062 5.374 4.320 -0.014 0.000 0.318 174 A C -0.280 177.289 177.584 -0.024 0.000 1.091 174 A CA -0.022 52.011 52.037 -0.007 0.000 0.763 174 A CB 1.938 20.937 19.000 -0.001 0.000 1.248 174 A HN 1.619 nan 8.150 nan 0.000 0.442 175 A N 0.282 123.091 122.820 -0.018 0.000 2.599 175 A HA 1.017 5.329 4.320 -0.014 0.000 0.290 175 A C 0.056 177.633 177.584 -0.011 0.000 1.101 175 A CA 0.095 52.117 52.037 -0.024 0.000 0.674 175 A CB 0.694 19.677 19.000 -0.028 0.000 1.277 175 A HN 2.918 nan 8.150 nan 0.000 0.419 176 G N -1.997 106.797 108.800 -0.010 0.000 2.555 176 G HA2 0.453 4.404 3.960 -0.014 0.000 0.686 176 G HA3 0.453 4.404 3.960 -0.014 0.000 0.686 176 G C -1.134 173.768 174.900 0.004 0.000 1.275 176 G CA -0.231 44.868 45.100 -0.002 0.000 0.871 176 G HN 1.837 nan 8.290 nan 0.000 0.603 177 V N 2.812 122.730 119.914 0.007 0.000 2.340 177 V HA 0.531 4.643 4.120 -0.014 0.000 0.277 177 V C -1.370 174.731 176.094 0.011 0.000 1.017 177 V CA -0.870 61.438 62.300 0.012 0.000 0.820 177 V CB 1.013 32.845 31.823 0.015 0.000 1.028 177 V HN 0.893 nan 8.190 nan 0.000 0.436 178 P HA 0.264 nan 4.420 nan 0.000 0.274 178 P C 0.014 177.319 177.300 0.009 0.000 1.231 178 P CA -0.408 62.700 63.100 0.013 0.000 0.790 178 P CB 0.760 32.468 31.700 0.014 0.000 0.951 179 C N 2.935 122.241 119.300 0.009 0.000 2.596 179 C HA 0.208 4.659 4.460 -0.014 0.000 0.414 179 C C 0.508 175.500 174.990 0.004 0.000 1.396 179 C CA 0.086 59.107 59.018 0.004 0.000 1.698 179 C CB -1.510 26.232 27.740 0.003 0.000 2.572 179 C HN 0.532 nan 8.230 nan 0.000 0.604 180 R N 3.555 124.056 120.500 0.002 0.000 2.771 180 R HA 0.509 4.841 4.340 -0.014 0.000 0.274 180 R C -1.099 175.203 176.300 0.003 0.000 0.987 180 R CA -0.852 55.250 56.100 0.003 0.000 0.908 180 R CB 1.823 32.125 30.300 0.003 0.000 1.213 180 R HN 0.564 nan 8.270 nan 0.000 0.468 181 V N 4.620 124.538 119.914 0.006 0.000 2.434 181 V HA -0.071 4.040 4.120 -0.014 0.000 0.281 181 V C 1.399 177.498 176.094 0.008 0.000 1.005 181 V CA 0.492 62.798 62.300 0.009 0.000 1.089 181 V CB 0.154 31.984 31.823 0.011 0.000 0.978 181 V HN 0.675 nan 8.190 nan 0.000 0.474 182 I N 4.879 125.453 120.570 0.008 0.000 2.339 182 I HA 0.096 4.258 4.170 -0.014 0.000 0.245 182 I C 1.116 177.241 176.117 0.012 0.000 1.096 182 I CA 1.259 62.564 61.300 0.008 0.000 1.408 182 I CB -0.405 37.600 38.000 0.007 0.000 1.092 182 I HN 0.861 nan 8.210 nan 0.000 0.423 183 R N -0.292 120.219 120.500 0.018 0.000 3.062 183 R HA 0.291 4.623 4.340 -0.014 0.000 0.279 183 R C -0.835 175.483 176.300 0.032 0.000 1.003 183 R CA -0.771 55.342 56.100 0.022 0.000 0.872 183 R CB 1.032 31.344 30.300 0.020 0.000 1.280 183 R HN -0.141 nan 8.270 nan 0.000 0.516 184 E N 1.225 121.443 120.200 0.031 0.000 2.383 184 E HA 0.234 4.576 4.350 -0.014 0.000 0.264 184 E C -0.600 176.028 176.600 0.047 0.000 1.050 184 E CA -0.407 56.015 56.400 0.037 0.000 0.896 184 E CB 0.762 30.481 29.700 0.032 0.000 0.982 184 E HN 0.399 nan 8.360 nan 0.000 0.424 185 I N 4.784 125.388 120.570 0.056 0.000 2.312 185 I HA 0.164 4.326 4.170 -0.014 0.000 0.291 185 I C -0.248 175.907 176.117 0.063 0.000 1.031 185 I CA -0.441 60.900 61.300 0.068 0.000 1.293 185 I CB 0.455 38.502 38.000 0.078 0.000 1.403 185 I HN 0.534 nan 8.210 nan 0.000 0.484 186 N N 3.465 122.207 118.700 0.070 0.000 2.619 186 N HA 0.306 5.037 4.740 -0.014 0.000 0.294 186 N C 0.200 175.766 175.510 0.094 0.000 1.279 186 N CA -0.847 52.245 53.050 0.071 0.000 0.867 186 N CB 0.445 38.971 38.487 0.064 0.000 1.329 186 N HN 0.243 nan 8.380 nan 0.000 0.557 187 D N -0.481 119.981 120.400 0.103 0.000 2.239 187 D HA -0.210 4.422 4.640 -0.014 0.000 0.202 187 D C 1.409 177.864 176.300 0.258 0.000 0.993 187 D CA 1.005 55.092 54.000 0.146 0.000 0.874 187 D CB -0.051 40.853 40.800 0.173 0.000 0.922 187 D HN 0.500 nan 8.370 nan 0.000 0.464 188 R N 0.791 121.438 120.500 0.244 0.000 2.159 188 R HA -0.125 4.207 4.340 -0.014 0.000 0.237 188 R C 0.744 177.248 176.300 0.340 0.000 1.131 188 R CA 1.005 57.303 56.100 0.329 0.000 0.982 188 R CB 0.019 30.425 30.300 0.176 0.000 0.868 188 R HN 0.200 nan 8.270 nan 0.000 0.453 189 D N -0.065 120.460 120.400 0.209 0.000 2.363 189 D HA -0.063 4.569 4.640 -0.014 0.000 0.220 189 D C 1.232 177.602 176.300 0.116 0.000 0.994 189 D CA 0.547 54.653 54.000 0.177 0.000 0.890 189 D CB 0.229 41.112 40.800 0.138 0.000 0.906 189 D HN 0.176 nan 8.370 nan 0.000 0.530 190 K N -0.145 120.264 120.400 0.013 0.000 2.361 190 K HA 0.008 4.320 4.320 -0.014 0.000 0.196 190 K C 1.119 177.539 176.600 -0.299 0.000 1.039 190 K CA 0.464 56.646 56.287 -0.173 0.000 1.001 190 K CB 0.338 32.652 32.500 -0.310 0.000 0.795 190 K HN 0.330 nan 8.250 nan 0.000 0.495 191 H N -1.996 117.135 119.070 0.102 0.000 2.430 191 H HA 0.113 4.662 4.556 -0.011 0.000 0.297 191 H C -0.167 175.116 175.328 -0.075 0.000 1.016 191 H CA 0.193 56.249 56.048 0.013 0.000 1.294 191 H CB 0.225 29.983 29.762 -0.007 0.000 1.465 191 H HN -0.069 nan 8.280 nan 0.000 0.547 192 Y N 1.547 121.957 120.300 0.183 0.000 2.341 192 Y HA 0.076 4.624 4.550 -0.005 0.000 0.340 192 Y C -0.068 175.895 175.900 0.106 0.000 0.997 192 Y CA -0.836 57.302 58.100 0.064 0.000 1.149 192 Y CB 0.582 39.059 38.460 0.028 0.000 1.171 192 Y HN 0.290 nan 8.280 nan 0.000 0.494 193 Y N 0.815 121.273 120.300 0.264 0.000 2.444 193 Y HA 0.466 5.011 4.550 -0.009 0.000 0.249 193 Y C -0.820 175.288 175.900 0.348 0.000 1.134 193 Y CA -1.194 57.041 58.100 0.224 0.000 1.261 193 Y CB 0.538 39.069 38.460 0.118 0.000 1.143 193 Y HN 0.323 nan 8.280 nan 0.000 0.523 194 F N 1.439 121.333 119.950 -0.093 0.000 2.651 194 F HA 0.381 4.903 4.527 -0.008 0.000 0.327 194 F C 0.350 176.211 175.800 0.102 0.000 1.133 194 F CA -1.765 56.265 58.000 0.050 0.000 1.076 194 F CB 0.882 39.925 39.000 0.073 0.000 1.315 194 F HN -0.000 nan 8.300 nan 0.000 0.499 195 K N 1.553 121.578 120.400 -0.626 0.000 1.783 195 K HA -0.294 4.018 4.320 -0.014 0.000 0.115 195 K C 0.056 176.573 176.600 -0.138 0.000 1.071 195 K CA 2.434 58.426 56.287 -0.491 0.000 0.377 195 K CB -0.652 31.406 32.500 -0.736 0.000 0.613 195 K HN 0.844 nan 8.250 nan 0.000 0.922 196 D N 0.470 120.838 120.400 -0.053 0.000 3.071 196 D HA 0.106 4.737 4.640 -0.014 0.000 0.259 196 D C -0.845 175.408 176.300 -0.079 0.000 1.331 196 D CA 0.131 54.125 54.000 -0.010 0.000 0.861 196 D CB -0.482 40.247 40.800 -0.119 0.000 1.059 196 D HN 0.263 nan 8.370 nan 0.000 0.486 197 Y N 0.169 120.461 120.300 -0.014 0.000 2.326 197 Y HA 0.448 4.988 4.550 -0.016 0.000 0.331 197 Y C 0.865 176.478 175.900 -0.477 0.000 0.962 197 Y CA -0.881 57.078 58.100 -0.234 0.000 1.167 197 Y CB 1.521 39.755 38.460 -0.377 0.000 1.148 197 Y HN 0.067 nan 8.280 nan 0.000 0.463 198 K N 1.488 121.694 120.400 -0.323 0.000 2.174 198 K HA 0.443 4.754 4.320 -0.014 0.000 0.275 198 K C 0.724 177.298 176.600 -0.044 0.000 1.015 198 K CA -0.317 55.689 56.287 -0.468 0.000 0.933 198 K CB 0.799 33.023 32.500 -0.461 0.000 1.025 198 K HN 0.663 nan 8.250 nan 0.000 0.463 199 V N 0.875 120.826 119.914 0.062 0.000 2.568 199 V HA -0.147 3.964 4.120 -0.014 0.000 0.253 199 V C 1.073 177.247 176.094 0.133 0.000 1.072 199 V CA 1.929 64.372 62.300 0.238 0.000 1.084 199 V CB -0.375 31.536 31.823 0.146 0.000 0.676 199 V HN 0.908 nan 8.190 nan 0.000 0.469 200 E N 0.302 120.538 120.200 0.059 0.000 2.167 200 E HA 0.317 4.658 4.350 -0.014 0.000 0.247 200 E C 0.103 176.723 176.600 0.033 0.000 0.961 200 E CA -0.096 56.330 56.400 0.043 0.000 0.797 200 E CB 0.614 30.331 29.700 0.029 0.000 1.182 200 E HN 0.556 nan 8.360 nan 0.000 0.437 201 S N 0.000 115.737 115.700 0.061 0.000 2.498 201 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 201 S CA 0.000 58.234 58.200 0.057 0.000 1.107 201 S CB 0.000 63.264 63.200 0.107 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517