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 2wdk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.590 123.803 121.223 -0.016 0.000 3.162 2 L HA -0.211 4.129 4.340 -0.000 0.000 0.673 2 L C 1.352 178.209 176.870 -0.021 0.000 1.045 2 L CA 0.648 55.476 54.840 -0.021 0.000 1.297 2 L CB -1.012 41.031 42.059 -0.027 0.000 1.732 2 L HN 0.774 nan 8.230 nan 0.000 0.855 3 T N -2.259 112.283 114.554 -0.020 0.000 2.701 3 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 3 T C 0.715 175.402 174.700 -0.022 0.000 1.040 3 T CA 1.433 63.521 62.100 -0.020 0.000 1.147 3 T CB 0.249 69.106 68.868 -0.019 0.000 0.865 3 T HN 0.607 nan 8.240 nan 0.000 0.426 4 D N 1.584 121.972 120.400 -0.021 0.000 2.421 4 D HA 0.342 4.982 4.640 -0.000 0.000 0.254 4 D C -2.328 173.963 176.300 -0.016 0.000 1.238 4 D CA -2.270 51.719 54.000 -0.018 0.000 0.919 4 D CB 2.071 42.860 40.800 -0.017 0.000 1.152 4 D HN -0.040 nan 8.370 nan 0.000 0.552 5 P HA -0.102 nan 4.420 nan 0.000 0.215 5 P C 1.590 178.883 177.300 -0.011 0.000 1.157 5 P CA 0.589 63.678 63.100 -0.018 0.000 0.868 5 P CB 0.520 32.211 31.700 -0.015 0.000 0.788 6 I N 0.293 120.878 120.570 0.025 0.000 2.058 6 I HA -0.249 3.921 4.170 -0.000 0.000 0.235 6 I C 2.430 178.539 176.117 -0.015 0.000 1.053 6 I CA 1.902 63.221 61.300 0.031 0.000 1.313 6 I CB -1.698 36.375 38.000 0.121 0.000 1.039 6 I HN -0.140 nan 8.210 nan 0.000 0.396 7 A N -0.142 122.671 122.820 -0.012 0.000 1.997 7 A HA -0.359 3.961 4.320 -0.000 0.000 0.221 7 A C 2.003 179.560 177.584 -0.045 0.000 1.172 7 A CA 2.520 54.537 52.037 -0.034 0.000 0.645 7 A CB -1.168 17.815 19.000 -0.028 0.000 0.813 7 A HN 0.601 nan 8.150 nan 0.000 0.454 8 D N -1.035 119.342 120.400 -0.039 0.000 2.075 8 D HA -0.212 4.427 4.640 -0.000 0.000 0.196 8 D C 1.988 178.255 176.300 -0.056 0.000 0.985 8 D CA 1.768 55.742 54.000 -0.043 0.000 0.834 8 D CB -0.332 40.445 40.800 -0.038 0.000 0.987 8 D HN 0.392 nan 8.370 nan 0.000 0.452 9 M N -0.013 119.549 119.600 -0.063 0.000 2.103 9 M HA -0.243 4.237 4.480 -0.000 0.000 0.255 9 M C 1.997 178.241 176.300 -0.093 0.000 1.074 9 M CA 1.688 56.940 55.300 -0.081 0.000 1.090 9 M CB -0.255 32.287 32.600 -0.096 0.000 1.325 9 M HN 0.208 nan 8.290 nan 0.000 0.403 10 L N -1.032 120.132 121.223 -0.098 0.000 2.017 10 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 10 L C 2.346 179.147 176.870 -0.115 0.000 1.073 10 L CA 1.891 56.658 54.840 -0.122 0.000 0.745 10 L CB -1.559 40.424 42.059 -0.127 0.000 0.894 10 L HN 0.352 nan 8.230 nan 0.000 0.432 11 T N -0.810 113.690 114.554 -0.091 0.000 2.867 11 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 11 T C 2.013 176.671 174.700 -0.069 0.000 1.057 11 T CA 1.129 63.181 62.100 -0.080 0.000 1.136 11 T CB -0.195 68.636 68.868 -0.061 0.000 0.874 11 T HN 0.265 nan 8.240 nan 0.000 0.466 12 R N 0.615 121.078 120.500 -0.062 0.000 2.081 12 R HA -0.005 4.334 4.340 -0.000 0.000 0.235 12 R C 2.247 178.515 176.300 -0.053 0.000 1.131 12 R CA 1.245 57.317 56.100 -0.047 0.000 0.960 12 R CB -0.351 29.925 30.300 -0.040 0.000 0.856 12 R HN 0.376 nan 8.270 nan 0.000 0.436 13 I N 0.098 120.623 120.570 -0.075 0.000 2.133 13 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 13 I C 2.710 178.771 176.117 -0.093 0.000 1.074 13 I CA 1.100 62.349 61.300 -0.084 0.000 1.342 13 I CB -0.425 37.505 38.000 -0.115 0.000 1.053 13 I HN 0.214 nan 8.210 nan 0.000 0.404 14 R N 1.088 121.518 120.500 -0.117 0.000 2.204 14 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 14 R C 1.930 178.173 176.300 -0.096 0.000 1.172 14 R CA 1.739 57.763 56.100 -0.126 0.000 0.994 14 R CB -0.217 30.004 30.300 -0.131 0.000 0.874 14 R HN 0.473 nan 8.270 nan 0.000 0.462 15 N N 0.032 118.688 118.700 -0.073 0.000 2.148 15 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 15 N C 1.698 177.178 175.510 -0.049 0.000 1.031 15 N CA 1.268 54.282 53.050 -0.059 0.000 0.848 15 N CB -0.510 37.951 38.487 -0.044 0.000 1.005 15 N HN 0.228 nan 8.380 nan 0.000 0.427 16 A N 1.274 124.080 122.820 -0.024 0.000 1.869 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 16 A C 2.448 180.066 177.584 0.057 0.000 1.203 16 A CA 3.128 55.178 52.037 0.022 0.000 0.638 16 A CB -1.606 17.420 19.000 0.044 0.000 0.831 16 A HN 0.549 nan 8.150 nan 0.000 0.450 17 T N -2.517 112.059 114.554 0.037 0.000 2.737 17 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 17 T C 1.918 176.587 174.700 -0.051 0.000 1.040 17 T CA 1.877 64.019 62.100 0.071 0.000 1.142 17 T CB -0.347 68.449 68.868 -0.121 0.000 0.861 17 T HN 0.335 nan 8.240 nan 0.000 0.456 18 R N 0.969 121.368 120.500 -0.169 0.000 2.148 18 R HA 0.100 4.440 4.340 -0.000 0.000 0.227 18 R C 2.528 178.521 176.300 -0.512 0.000 1.103 18 R CA 1.204 57.117 56.100 -0.312 0.000 0.983 18 R CB -0.739 29.460 30.300 -0.169 0.000 0.874 18 R HN 0.651 nan 8.270 nan 0.000 0.451 19 V N -4.043 115.676 119.914 -0.325 0.000 3.647 19 V HA 0.184 4.304 4.120 -0.000 0.000 0.279 19 V C -0.562 175.440 176.094 -0.153 0.000 1.314 19 V CA -0.496 61.662 62.300 -0.236 0.000 1.125 19 V CB -0.716 31.062 31.823 -0.075 0.000 0.907 19 V HN 0.356 nan 8.190 nan 0.000 0.434 20 Y N -0.479 119.878 120.300 0.094 0.000 3.059 20 Y HA -0.159 4.391 4.550 -0.000 0.000 0.171 20 Y C 0.579 176.401 175.900 -0.131 0.000 1.717 20 Y CA 0.969 59.029 58.100 -0.067 0.000 1.069 20 Y CB -2.011 36.330 38.460 -0.198 0.000 1.470 20 Y HN 0.644 nan 8.280 nan 0.000 0.414 21 K N 0.161 120.647 120.400 0.143 0.000 2.210 21 K HA 0.461 4.781 4.320 -0.000 0.000 0.236 21 K C 1.234 177.926 176.600 0.153 0.000 1.016 21 K CA -0.105 56.244 56.287 0.103 0.000 0.913 21 K CB 1.275 33.831 32.500 0.095 0.000 1.141 21 K HN 0.167 nan 8.250 nan 0.000 0.462 22 E N 0.326 120.601 120.200 0.125 0.000 2.001 22 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 22 E C -0.529 176.217 176.600 0.245 0.000 0.994 22 E CA 1.518 58.024 56.400 0.178 0.000 0.815 22 E CB 0.076 29.865 29.700 0.148 0.000 0.770 22 E HN 0.529 nan 8.360 nan 0.000 0.453 23 S N -1.719 114.080 115.700 0.165 0.000 2.550 23 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 23 S C -0.672 173.942 174.600 0.023 0.000 1.145 23 S CA -0.733 57.515 58.200 0.080 0.000 0.852 23 S CB 1.824 64.999 63.200 -0.041 0.000 1.119 23 S HN 0.108 nan 8.310 nan 0.000 0.465 24 T N 1.611 116.158 114.554 -0.011 0.000 2.949 24 T HA 0.783 5.133 4.350 -0.000 0.000 0.287 24 T C -1.347 173.339 174.700 -0.023 0.000 1.034 24 T CA -0.622 61.474 62.100 -0.007 0.000 1.018 24 T CB 1.139 70.003 68.868 -0.006 0.000 1.135 24 T HN 0.734 nan 8.240 nan 0.000 0.532 25 D N -0.397 120.021 120.400 0.030 0.000 2.523 25 D HA 0.697 5.337 4.640 -0.000 0.000 0.236 25 D C -1.296 175.102 176.300 0.164 0.000 1.094 25 D CA -0.449 53.615 54.000 0.107 0.000 0.942 25 D CB 2.115 43.010 40.800 0.158 0.000 1.447 25 D HN 0.443 nan 8.370 nan 0.000 0.479 26 V N 0.163 120.156 119.914 0.131 0.000 3.048 26 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 26 V C -2.895 172.921 176.094 -0.462 0.000 1.214 26 V CA -2.393 59.842 62.300 -0.109 0.000 0.984 26 V CB 2.556 34.308 31.823 -0.118 0.000 1.054 26 V HN 0.315 nan 8.190 nan 0.000 0.430 27 P HA 0.215 nan 4.420 nan 0.000 0.262 27 P C -0.272 176.813 177.300 -0.358 0.000 1.199 27 P CA 0.602 63.252 63.100 -0.751 0.000 0.763 27 P CB 0.430 31.837 31.700 -0.489 0.000 0.790 28 A N 3.608 126.266 122.820 -0.270 0.000 2.561 28 A HA 0.330 4.650 4.320 -0.000 0.000 0.234 28 A C 0.552 178.082 177.584 -0.090 0.000 1.055 28 A CA 0.886 52.850 52.037 -0.122 0.000 0.756 28 A CB -0.334 18.639 19.000 -0.047 0.000 0.986 28 A HN 0.461 nan 8.150 nan 0.000 0.505 29 S N 1.237 116.902 115.700 -0.059 0.000 2.616 29 S HA 0.333 4.803 4.470 -0.000 0.000 0.276 29 S C 0.719 175.327 174.600 0.012 0.000 1.159 29 S CA -0.487 57.706 58.200 -0.013 0.000 1.000 29 S CB 0.811 64.013 63.200 0.003 0.000 1.117 29 S HN 0.836 nan 8.310 nan 0.000 0.464 30 R N 2.127 122.652 120.500 0.041 0.000 2.133 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.245 30 R C 1.734 178.079 176.300 0.075 0.000 1.137 30 R CA 2.578 58.712 56.100 0.056 0.000 0.947 30 R CB -0.456 29.887 30.300 0.070 0.000 0.865 30 R HN 0.723 nan 8.270 nan 0.000 0.437 31 F N 1.345 121.275 119.950 -0.033 0.000 2.216 31 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 31 F C 1.853 177.620 175.800 -0.054 0.000 1.085 31 F CA 1.500 59.480 58.000 -0.034 0.000 1.326 31 F CB 0.056 39.037 39.000 -0.031 0.000 1.027 31 F HN -0.064 nan 8.300 nan 0.000 0.497 32 K N 0.180 120.527 120.400 -0.087 0.000 2.031 32 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 32 K C 1.955 178.387 176.600 -0.281 0.000 1.049 32 K CA 1.708 57.868 56.287 -0.211 0.000 0.939 32 K CB -0.300 32.122 32.500 -0.130 0.000 0.717 32 K HN 0.336 nan 8.250 nan 0.000 0.438 33 E N 0.965 121.034 120.200 -0.218 0.000 2.097 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 33 E C 1.946 178.432 176.600 -0.190 0.000 1.000 33 E CA 0.897 57.147 56.400 -0.249 0.000 0.804 33 E CB 0.007 29.667 29.700 -0.067 0.000 0.740 33 E HN 0.218 nan 8.360 nan 0.000 0.454 34 E N 0.470 120.565 120.200 -0.175 0.000 2.219 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 34 E C 2.013 178.485 176.600 -0.214 0.000 0.998 34 E CA 0.871 57.171 56.400 -0.166 0.000 0.818 34 E CB -0.042 29.535 29.700 -0.206 0.000 0.741 34 E HN 0.386 nan 8.360 nan 0.000 0.477 35 I N 0.106 120.488 120.570 -0.315 0.000 2.206 35 I HA -0.235 3.935 4.170 -0.000 0.000 0.239 35 I C 2.425 178.440 176.117 -0.170 0.000 1.078 35 I CA 0.520 61.660 61.300 -0.268 0.000 1.367 35 I CB -0.331 37.475 38.000 -0.324 0.000 1.078 35 I HN 0.015 nan 8.210 nan 0.000 0.413 36 L N 0.517 121.601 121.223 -0.231 0.000 2.043 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 36 L C 2.756 179.627 176.870 0.002 0.000 1.075 36 L CA 1.418 56.132 54.840 -0.208 0.000 0.752 36 L CB -0.735 40.981 42.059 -0.572 0.000 0.891 36 L HN 0.230 nan 8.230 nan 0.000 0.432 37 R N 0.667 121.198 120.500 0.052 0.000 2.133 37 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 37 R C 2.108 178.479 176.300 0.118 0.000 1.151 37 R CA 1.768 57.995 56.100 0.210 0.000 0.971 37 R CB -0.271 30.109 30.300 0.133 0.000 0.866 37 R HN 0.415 nan 8.270 nan 0.000 0.447 38 I N 0.290 120.893 120.570 0.055 0.000 3.226 38 I HA -0.150 4.020 4.170 -0.000 0.000 0.277 38 I C 1.645 177.829 176.117 0.112 0.000 1.243 38 I CA -0.011 61.326 61.300 0.062 0.000 1.459 38 I CB 0.052 38.069 38.000 0.028 0.000 1.093 38 I HN 0.155 nan 8.210 nan 0.000 0.453 39 L N 0.765 122.054 121.223 0.109 0.000 2.217 39 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 39 L C 2.623 179.623 176.870 0.216 0.000 1.107 39 L CA 1.585 56.542 54.840 0.196 0.000 0.783 39 L CB -1.260 40.848 42.059 0.082 0.000 0.919 39 L HN 0.223 nan 8.230 nan 0.000 0.442 40 A N -0.328 122.586 122.820 0.156 0.000 1.862 40 A HA -0.136 4.184 4.320 -0.000 0.000 0.211 40 A C 2.315 179.938 177.584 0.066 0.000 1.220 40 A CA 0.578 52.690 52.037 0.123 0.000 0.616 40 A CB -0.486 18.607 19.000 0.154 0.000 0.878 40 A HN 0.264 nan 8.150 nan 0.000 0.453 41 R N -0.294 120.247 120.500 0.068 0.000 2.417 41 R HA -0.119 4.220 4.340 -0.000 0.000 0.220 41 R C 0.189 176.496 176.300 0.012 0.000 1.128 41 R CA 1.331 57.453 56.100 0.037 0.000 1.048 41 R CB 0.027 30.354 30.300 0.045 0.000 0.835 41 R HN 0.389 nan 8.270 nan 0.000 0.483 42 E N -1.066 119.137 120.200 0.005 0.000 2.676 42 E HA 0.108 4.458 4.350 -0.000 0.000 0.222 42 E C 0.164 176.578 176.600 -0.310 0.000 0.968 42 E CA 0.524 56.872 56.400 -0.087 0.000 1.090 42 E CB 1.340 31.063 29.700 0.038 0.000 1.066 42 E HN 0.423 nan 8.360 nan 0.000 0.496 43 G N 1.684 110.370 108.800 -0.190 0.000 2.324 43 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G C 0.136 174.828 174.900 -0.347 0.000 1.079 43 G CA 0.193 45.156 45.100 -0.229 0.000 1.026 43 G HN 0.219 nan 8.290 nan 0.000 0.506 44 F N -0.448 119.493 119.950 -0.015 0.000 2.746 44 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 44 F C 1.212 176.977 175.800 -0.059 0.000 1.097 44 F CA 0.042 58.009 58.000 -0.055 0.000 1.195 44 F CB 0.464 39.423 39.000 -0.068 0.000 1.056 44 F HN 0.474 nan 8.300 nan 0.000 0.562 45 I N -4.147 116.506 120.570 0.138 0.000 2.842 45 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 45 I C 0.181 176.373 176.117 0.125 0.000 1.538 45 I CA -1.030 60.340 61.300 0.117 0.000 0.994 45 I CB 1.783 39.859 38.000 0.128 0.000 1.372 45 I HN -0.278 nan 8.210 nan 0.000 0.478 46 K N 2.591 123.081 120.400 0.150 0.000 2.585 46 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 46 K C 0.876 177.570 176.600 0.157 0.000 1.037 46 K CA 0.829 57.192 56.287 0.128 0.000 0.964 46 K CB -0.307 32.265 32.500 0.119 0.000 0.787 46 K HN 0.998 nan 8.250 nan 0.000 0.488 47 G N 0.472 109.401 108.800 0.215 0.000 2.384 47 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.200 47 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.200 47 G C -1.063 174.067 174.900 0.384 0.000 1.205 47 G CA -0.355 44.889 45.100 0.240 0.000 1.116 47 G HN 0.267 nan 8.290 nan 0.000 0.547 48 Y N -1.118 119.293 120.300 0.185 0.000 2.965 48 Y HA 0.732 5.282 4.550 -0.000 0.000 0.341 48 Y C -1.182 174.796 175.900 0.131 0.000 1.443 48 Y CA -0.090 58.063 58.100 0.087 0.000 1.101 48 Y CB 0.604 39.050 38.460 -0.022 0.000 1.969 48 Y HN 1.544 nan 8.280 nan 0.000 0.419 49 E N 0.180 120.555 120.200 0.292 0.000 2.552 49 E HA 0.393 4.743 4.350 -0.000 0.000 0.297 49 E C -1.908 174.832 176.600 0.233 0.000 1.038 49 E CA -1.238 55.255 56.400 0.154 0.000 0.856 49 E CB 1.213 30.996 29.700 0.138 0.000 1.222 49 E HN 0.737 nan 8.360 nan 0.000 0.422 50 R N 0.826 121.442 120.500 0.194 0.000 2.698 50 R HA 0.448 4.787 4.340 -0.000 0.000 0.266 50 R C 0.471 176.843 176.300 0.121 0.000 1.026 50 R CA 0.305 56.498 56.100 0.156 0.000 1.102 50 R CB 0.510 30.881 30.300 0.120 0.000 0.978 50 R HN 0.545 nan 8.270 nan 0.000 0.436 51 V N -2.353 117.633 119.914 0.120 0.000 3.130 51 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 51 V C -1.440 174.718 176.094 0.108 0.000 1.413 51 V CA -0.984 61.375 62.300 0.099 0.000 1.053 51 V CB 2.641 34.514 31.823 0.083 0.000 1.075 51 V HN 0.665 nan 8.190 nan 0.000 0.465 52 D N -0.994 119.447 120.400 0.069 0.000 2.732 52 D HA 0.807 5.447 4.640 -0.000 0.000 0.229 52 D C -1.371 174.923 176.300 -0.011 0.000 1.152 52 D CA -0.141 53.897 54.000 0.064 0.000 0.854 52 D CB 2.405 43.235 40.800 0.050 0.000 1.590 52 D HN 0.748 nan 8.370 nan 0.000 0.468 53 V N 2.605 122.505 119.914 -0.023 0.000 2.629 53 V HA 0.290 4.410 4.120 -0.000 0.000 0.263 53 V C -0.868 175.204 176.094 -0.037 0.000 0.959 53 V CA -0.787 61.440 62.300 -0.121 0.000 0.869 53 V CB 1.223 32.798 31.823 -0.412 0.000 1.060 53 V HN 0.776 nan 8.190 nan 0.000 0.474 54 D N 3.165 123.556 120.400 -0.015 0.000 2.798 54 D HA -0.147 4.493 4.640 -0.000 0.000 0.237 54 D C 1.229 177.546 176.300 0.027 0.000 1.092 54 D CA 1.287 55.291 54.000 0.005 0.000 0.727 54 D CB -0.972 39.830 40.800 0.005 0.000 1.087 54 D HN 1.410 nan 8.370 nan 0.000 0.437 55 G N 0.464 109.282 108.800 0.030 0.000 2.203 55 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 55 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 55 G C 0.096 175.031 174.900 0.058 0.000 1.012 55 G CA 0.986 46.109 45.100 0.038 0.000 0.749 55 G HN 0.455 nan 8.290 nan 0.000 0.512 56 K N 1.167 121.620 120.400 0.088 0.000 2.535 56 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 56 K C -2.562 174.173 176.600 0.225 0.000 0.953 56 K CA -2.074 54.295 56.287 0.137 0.000 0.863 56 K CB 2.781 35.383 32.500 0.170 0.000 1.111 56 K HN 0.038 nan 8.250 nan 0.000 0.431 57 P HA -0.089 nan 4.420 nan 0.000 0.262 57 P C -1.103 176.298 177.300 0.169 0.000 1.182 57 P CA 0.509 63.696 63.100 0.145 0.000 0.761 57 P CB 0.396 32.131 31.700 0.057 0.000 0.795 58 Y N 1.878 122.180 120.300 0.004 0.000 2.965 58 Y HA 0.601 5.151 4.550 -0.000 0.000 0.310 58 Y C 0.103 175.998 175.900 -0.009 0.000 1.480 58 Y CA -0.861 57.233 58.100 -0.010 0.000 1.094 58 Y CB 1.312 39.763 38.460 -0.014 0.000 1.377 58 Y HN 0.086 nan 8.280 nan 0.000 0.514 59 L N 2.318 123.633 121.223 0.154 0.000 2.617 59 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 59 L C -0.956 175.924 176.870 0.017 0.000 0.995 59 L CA -0.629 54.245 54.840 0.057 0.000 0.899 59 L CB 1.263 43.271 42.059 -0.086 0.000 1.181 59 L HN 0.406 nan 8.230 nan 0.000 0.437 60 R N 2.043 122.539 120.500 -0.007 0.000 2.421 60 R HA 0.266 4.606 4.340 -0.000 0.000 0.305 60 R C -0.609 175.487 176.300 -0.341 0.000 1.039 60 R CA -0.182 55.792 56.100 -0.211 0.000 1.003 60 R CB 1.306 31.419 30.300 -0.313 0.000 0.959 60 R HN 0.223 nan 8.270 nan 0.000 0.427 61 V N 6.290 126.013 119.914 -0.319 0.000 2.313 61 V HA 0.166 4.286 4.120 -0.000 0.000 0.278 61 V C -0.704 175.261 176.094 -0.215 0.000 1.017 61 V CA -0.806 61.370 62.300 -0.208 0.000 0.823 61 V CB 0.640 32.399 31.823 -0.108 0.000 1.010 61 V HN 0.517 nan 8.190 nan 0.000 0.443 62 Y N 5.078 125.451 120.300 0.122 0.000 2.436 62 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 62 Y C 0.388 176.352 175.900 0.107 0.000 1.008 62 Y CA -0.837 57.331 58.100 0.112 0.000 1.241 62 Y CB 0.302 38.822 38.460 0.100 0.000 1.153 62 Y HN 0.325 nan 8.280 nan 0.000 0.521 63 L N 3.619 124.994 121.223 0.252 0.000 2.439 63 L HA 0.397 4.737 4.340 -0.000 0.000 0.261 63 L C 0.158 177.133 176.870 0.176 0.000 1.153 63 L CA -0.733 54.179 54.840 0.120 0.000 0.808 63 L CB 0.871 42.934 42.059 0.007 0.000 1.126 63 L HN 0.585 nan 8.230 nan 0.000 0.460 64 K N 0.346 120.722 120.400 -0.040 0.000 2.316 64 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 64 K C -1.091 175.441 176.600 -0.114 0.000 0.934 64 K CA -0.388 55.945 56.287 0.077 0.000 0.802 64 K CB 1.711 34.246 32.500 0.058 0.000 1.171 64 K HN 0.319 nan 8.250 nan 0.000 0.426 65 Y N 0.659 121.007 120.300 0.080 0.000 2.518 65 Y HA 0.565 5.115 4.550 -0.000 0.000 0.150 65 Y C 0.996 176.932 175.900 0.059 0.000 1.318 65 Y CA -0.024 58.127 58.100 0.085 0.000 1.605 65 Y CB 0.184 38.695 38.460 0.086 0.000 1.099 65 Y HN 0.715 nan 8.280 nan 0.000 0.380 66 G N -0.620 108.325 108.800 0.241 0.000 2.815 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 66 G C -2.918 172.018 174.900 0.060 0.000 1.277 66 G CA -1.111 44.064 45.100 0.124 0.000 0.795 66 G HN 0.161 nan 8.290 nan 0.000 0.528 67 P HA 0.371 nan 4.420 nan 0.000 0.297 67 P C -0.380 176.911 177.300 -0.015 0.000 1.319 67 P CA -0.580 62.526 63.100 0.010 0.000 0.810 67 P CB 1.851 33.562 31.700 0.018 0.000 0.947 68 R N 3.100 123.576 120.500 -0.040 0.000 2.538 68 R HA -0.016 4.324 4.340 -0.000 0.000 0.273 68 R C 0.102 176.382 176.300 -0.033 0.000 0.967 68 R CA 0.531 56.595 56.100 -0.059 0.000 1.101 68 R CB 0.340 30.606 30.300 -0.057 0.000 0.908 68 R HN 0.495 nan 8.270 nan 0.000 0.411 69 R N 1.903 122.384 120.500 -0.032 0.000 2.691 69 R HA 0.243 4.583 4.340 -0.000 0.000 0.259 69 R C -0.357 175.938 176.300 -0.009 0.000 1.048 69 R CA -0.875 55.218 56.100 -0.011 0.000 1.086 69 R CB 1.092 31.392 30.300 0.000 0.000 1.166 69 R HN 0.555 nan 8.270 nan 0.000 0.526 70 Q N 0.253 120.052 119.800 -0.001 0.000 2.199 70 Q HA 0.422 4.761 4.340 -0.000 0.000 0.232 70 Q C 0.549 176.551 176.000 0.004 0.000 0.969 70 Q CA -0.044 55.759 55.803 0.000 0.000 0.925 70 Q CB 1.417 30.156 28.738 0.002 0.000 1.198 70 Q HN 0.828 nan 8.270 nan 0.000 0.494 71 G N 0.943 109.745 108.800 0.003 0.000 2.750 71 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.228 71 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.228 71 G C -2.488 172.417 174.900 0.007 0.000 1.367 71 G CA -0.992 44.112 45.100 0.006 0.000 0.871 71 G HN 0.490 nan 8.290 nan 0.000 0.560 72 P HA 0.356 nan 4.420 nan 0.000 0.267 72 P C 0.086 177.396 177.300 0.017 0.000 1.200 72 P CA 1.266 64.374 63.100 0.012 0.000 0.772 72 P CB 0.376 32.084 31.700 0.014 0.000 0.855 73 D N 1.787 122.199 120.400 0.020 0.000 3.357 73 D HA -0.104 4.535 4.640 -0.000 0.000 0.238 73 D C -1.883 174.428 176.300 0.019 0.000 1.126 73 D CA -0.054 53.963 54.000 0.029 0.000 0.984 73 D CB -0.529 40.295 40.800 0.040 0.000 0.925 73 D HN 0.251 nan 8.370 nan 0.000 0.414 74 P HA 0.146 nan 4.420 nan 0.000 0.214 74 P C -0.384 176.884 177.300 -0.053 0.000 1.807 74 P CA -0.141 62.948 63.100 -0.018 0.000 0.921 74 P CB -0.197 31.491 31.700 -0.021 0.000 1.835 75 R N 2.563 123.037 120.500 -0.044 0.000 2.229 75 R HA 0.332 4.672 4.340 -0.000 0.000 0.332 75 R C -2.089 174.103 176.300 -0.180 0.000 0.989 75 R CA -2.216 53.796 56.100 -0.146 0.000 0.842 75 R CB 0.674 31.003 30.300 0.048 0.000 1.119 75 R HN 0.218 nan 8.270 nan 0.000 0.456 76 P HA -0.147 nan 4.420 nan 0.000 0.260 76 P C -0.275 177.017 177.300 -0.014 0.000 1.185 76 P CA 0.401 63.398 63.100 -0.171 0.000 0.763 76 P CB 0.605 32.171 31.700 -0.223 0.000 0.776 77 E N 3.129 123.383 120.200 0.089 0.000 2.468 77 E HA -0.085 4.265 4.350 -0.000 0.000 0.263 77 E C -0.229 176.524 176.600 0.255 0.000 1.192 77 E CA 0.169 56.681 56.400 0.187 0.000 1.016 77 E CB 0.424 30.223 29.700 0.164 0.000 0.980 77 E HN 0.443 nan 8.360 nan 0.000 0.467 78 Q N 0.573 120.557 119.800 0.307 0.000 2.297 78 Q HA 0.233 4.573 4.340 -0.000 0.000 0.268 78 Q C 0.749 176.778 176.000 0.049 0.000 1.045 78 Q CA -0.796 55.127 55.803 0.200 0.000 0.861 78 Q CB 2.099 30.926 28.738 0.149 0.000 1.344 78 Q HN 0.450 nan 8.270 nan 0.000 0.452 79 V N 0.832 120.704 119.914 -0.069 0.000 2.488 79 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 79 V C 0.706 176.682 176.094 -0.198 0.000 1.046 79 V CA 1.254 63.522 62.300 -0.054 0.000 1.053 79 V CB 0.038 31.872 31.823 0.020 0.000 0.679 79 V HN 0.592 nan 8.190 nan 0.000 0.458 80 I N 1.129 121.505 120.570 -0.324 0.000 2.503 80 I HA 0.249 4.419 4.170 -0.000 0.000 0.277 80 I C 0.081 175.917 176.117 -0.469 0.000 1.078 80 I CA -0.401 60.614 61.300 -0.475 0.000 1.184 80 I CB 0.584 38.344 38.000 -0.400 0.000 1.353 80 I HN 0.369 nan 8.210 nan 0.000 0.490 81 H N 2.084 120.972 119.070 -0.304 0.000 2.550 81 H HA 0.419 4.974 4.556 -0.000 0.000 0.304 81 H C -0.393 174.573 175.328 -0.603 0.000 1.086 81 H CA -0.674 55.165 56.048 -0.348 0.000 1.089 81 H CB -0.368 29.262 29.762 -0.220 0.000 1.528 81 H HN 0.568 nan 8.280 nan 0.000 0.539 82 H N 0.208 118.838 119.070 -0.734 0.000 5.715 82 H HA 0.137 4.693 4.556 -0.000 0.000 0.835 82 H C -1.906 173.055 175.328 -0.613 0.000 1.989 82 H CA -0.746 54.839 56.048 -0.771 0.000 1.514 82 H CB -0.571 28.419 29.762 -1.287 0.000 4.190 82 H HN 0.482 nan 8.280 nan 0.000 0.607 83 I N 4.478 124.682 120.570 -0.610 0.000 2.405 83 I HA 0.508 4.678 4.170 -0.000 0.000 0.280 83 I C -0.890 174.958 176.117 -0.447 0.000 1.027 83 I CA -0.583 60.422 61.300 -0.491 0.000 1.161 83 I CB 0.175 37.949 38.000 -0.376 0.000 1.300 83 I HN 0.460 nan 8.210 nan 0.000 0.463 84 R N 5.670 125.910 120.500 -0.434 0.000 2.589 84 R HA 0.476 4.816 4.340 -0.000 0.000 0.293 84 R C -0.502 175.709 176.300 -0.148 0.000 0.963 84 R CA -0.921 55.005 56.100 -0.290 0.000 0.905 84 R CB 1.466 31.590 30.300 -0.293 0.000 1.144 84 R HN 0.529 nan 8.270 nan 0.000 0.459 85 R N 4.275 124.714 120.500 -0.103 0.000 2.308 85 R HA 0.174 4.514 4.340 -0.000 0.000 0.305 85 R C 0.371 176.649 176.300 -0.036 0.000 1.053 85 R CA -0.026 56.037 56.100 -0.061 0.000 0.957 85 R CB 0.716 30.985 30.300 -0.052 0.000 1.022 85 R HN 0.634 nan 8.270 nan 0.000 0.461 86 I N 0.999 121.557 120.570 -0.020 0.000 3.341 86 I HA -0.001 4.168 4.170 -0.000 0.000 0.243 86 I C 0.943 177.045 176.117 -0.025 0.000 1.094 86 I CA 0.554 61.846 61.300 -0.014 0.000 1.507 86 I CB -1.089 36.912 38.000 0.001 0.000 1.441 86 I HN 0.443 nan 8.210 nan 0.000 0.465 87 S N 3.198 118.886 115.700 -0.019 0.000 3.517 87 S HA 0.093 4.563 4.470 -0.000 0.000 0.284 87 S C 0.280 174.856 174.600 -0.040 0.000 1.260 87 S CA -0.260 57.911 58.200 -0.048 0.000 0.975 87 S CB -0.879 62.306 63.200 -0.026 0.000 1.540 87 S HN 0.103 nan 8.310 nan 0.000 0.506 88 K N 3.935 124.305 120.400 -0.050 0.000 2.120 88 K HA 0.274 4.594 4.320 -0.000 0.000 0.245 88 K C -1.494 175.076 176.600 -0.049 0.000 1.024 88 K CA -1.954 54.309 56.287 -0.040 0.000 0.906 88 K CB 0.296 32.774 32.500 -0.037 0.000 1.051 88 K HN 0.261 nan 8.250 nan 0.000 0.491 89 P HA -0.032 nan 4.420 nan 0.000 0.245 89 P C 0.494 177.771 177.300 -0.038 0.000 1.212 89 P CA 0.772 63.849 63.100 -0.037 0.000 0.774 89 P CB 0.273 31.955 31.700 -0.030 0.000 0.999 90 G N -0.526 108.250 108.800 -0.040 0.000 2.986 90 G HA2 0.011 3.971 3.960 -0.000 0.000 0.213 90 G HA3 0.011 3.971 3.960 -0.000 0.000 0.213 90 G C 0.808 175.680 174.900 -0.048 0.000 1.156 90 G CA -0.108 44.970 45.100 -0.037 0.000 0.763 90 G HN 0.160 nan 8.290 nan 0.000 0.547 91 R N 0.590 121.050 120.500 -0.068 0.000 3.146 91 R HA 0.077 4.417 4.340 -0.000 0.000 0.235 91 R C -0.671 175.539 176.300 -0.150 0.000 1.624 91 R CA -0.591 55.453 56.100 -0.093 0.000 0.995 91 R CB 0.205 30.461 30.300 -0.073 0.000 1.490 91 R HN 0.039 nan 8.270 nan 0.000 0.434 92 R N 0.884 121.255 120.500 -0.215 0.000 2.758 92 R HA 0.104 4.444 4.340 -0.000 0.000 0.263 92 R C 0.016 176.006 176.300 -0.516 0.000 1.010 92 R CA 0.023 55.883 56.100 -0.399 0.000 1.114 92 R CB 0.298 30.245 30.300 -0.589 0.000 0.985 92 R HN 0.218 nan 8.270 nan 0.000 0.439 93 V N 4.218 123.815 119.914 -0.529 0.000 2.340 93 V HA 0.255 4.375 4.120 -0.000 0.000 0.277 93 V C -1.038 174.903 176.094 -0.255 0.000 1.017 93 V CA -0.788 61.310 62.300 -0.337 0.000 0.820 93 V CB 0.335 32.078 31.823 -0.134 0.000 1.028 93 V HN 0.471 nan 8.190 nan 0.000 0.436 94 Y N 3.295 123.600 120.300 0.008 0.000 2.457 94 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 94 Y C 0.201 176.108 175.900 0.011 0.000 1.119 94 Y CA -1.622 56.484 58.100 0.010 0.000 1.143 94 Y CB 2.117 40.581 38.460 0.005 0.000 1.230 94 Y HN 0.464 nan 8.280 nan 0.000 0.469 95 V N -0.952 119.072 119.914 0.183 0.000 2.777 95 V HA 0.893 5.013 4.120 -0.000 0.000 0.306 95 V C -0.016 176.124 176.094 0.077 0.000 1.112 95 V CA -1.146 61.215 62.300 0.102 0.000 0.917 95 V CB 1.265 33.132 31.823 0.073 0.000 1.018 95 V HN 0.987 nan 8.190 nan 0.000 0.426 96 G N 1.511 110.345 108.800 0.057 0.000 2.491 96 G HA2 0.376 4.336 3.960 -0.000 0.000 0.242 96 G HA3 0.376 4.336 3.960 -0.000 0.000 0.242 96 G C 0.905 175.825 174.900 0.035 0.000 1.266 96 G CA 0.268 45.391 45.100 0.039 0.000 0.844 96 G HN 1.457 nan 8.290 nan 0.000 0.571 97 V N 1.819 121.749 119.914 0.028 0.000 2.313 97 V HA -0.262 3.857 4.120 -0.000 0.000 0.253 97 V C 2.699 178.808 176.094 0.024 0.000 1.070 97 V CA 2.809 65.124 62.300 0.026 0.000 1.057 97 V CB -0.400 31.435 31.823 0.020 0.000 0.653 97 V HN 0.849 nan 8.190 nan 0.000 0.450 98 K N -0.411 120.002 120.400 0.021 0.000 2.283 98 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 98 K C 1.407 178.019 176.600 0.020 0.000 1.048 98 K CA 1.471 57.769 56.287 0.018 0.000 0.948 98 K CB -0.112 32.397 32.500 0.015 0.000 0.742 98 K HN 0.653 nan 8.250 nan 0.000 0.458 99 E N 0.787 121.002 120.200 0.025 0.000 2.394 99 E HA 0.140 4.489 4.350 -0.000 0.000 0.191 99 E C -0.267 176.351 176.600 0.030 0.000 1.044 99 E CA -0.148 56.267 56.400 0.026 0.000 0.939 99 E CB 0.166 29.884 29.700 0.029 0.000 1.089 99 E HN 0.206 nan 8.360 nan 0.000 0.456 100 I N 2.183 122.770 120.570 0.030 0.000 2.519 100 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 100 I C -1.988 174.146 176.117 0.029 0.000 1.047 100 I CA -2.255 59.066 61.300 0.033 0.000 1.381 100 I CB 0.537 38.558 38.000 0.035 0.000 1.417 100 I HN -0.159 nan 8.210 nan 0.000 0.540 101 P HA 0.254 nan 4.420 nan 0.000 0.274 101 P C -1.119 176.197 177.300 0.026 0.000 1.231 101 P CA -0.433 62.684 63.100 0.028 0.000 0.790 101 P CB 0.518 32.239 31.700 0.035 0.000 0.951 102 R N 1.350 121.859 120.500 0.016 0.000 2.287 102 R HA 0.329 4.669 4.340 -0.000 0.000 0.316 102 R C -0.963 175.336 176.300 -0.001 0.000 1.050 102 R CA -0.573 55.533 56.100 0.010 0.000 0.983 102 R CB 0.514 30.814 30.300 -0.000 0.000 1.140 102 R HN 0.215 nan 8.270 nan 0.000 0.528 103 V N 3.968 123.891 119.914 0.015 0.000 2.446 103 V HA 0.035 4.154 4.120 -0.000 0.000 0.276 103 V C 1.048 177.101 176.094 -0.068 0.000 1.030 103 V CA -0.143 62.158 62.300 0.002 0.000 1.033 103 V CB 0.585 32.453 31.823 0.076 0.000 0.993 103 V HN 0.756 nan 8.190 nan 0.000 0.477 104 R N 3.741 124.134 120.500 -0.179 0.000 3.516 104 R HA -0.194 4.146 4.340 -0.000 0.000 0.271 104 R C 0.709 176.919 176.300 -0.150 0.000 1.098 104 R CA 0.741 56.672 56.100 -0.282 0.000 0.732 104 R CB -1.580 28.446 30.300 -0.458 0.000 1.152 104 R HN 0.782 nan 8.270 nan 0.000 0.455 105 R N -1.765 118.680 120.500 -0.093 0.000 3.267 105 R HA -0.229 4.111 4.340 -0.000 0.000 0.254 105 R C 1.111 177.392 176.300 -0.031 0.000 0.993 105 R CA 1.484 57.550 56.100 -0.056 0.000 0.670 105 R CB -1.841 28.422 30.300 -0.062 0.000 1.125 105 R HN 1.117 nan 8.270 nan 0.000 0.434 106 G N -0.498 108.294 108.800 -0.014 0.000 2.458 106 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.237 106 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.237 106 G C 1.007 175.924 174.900 0.030 0.000 1.113 106 G CA 0.389 45.495 45.100 0.011 0.000 0.655 106 G HN 0.341 nan 8.290 nan 0.000 0.513 107 L N 1.501 122.735 121.223 0.018 0.000 2.189 107 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 107 L C 2.180 179.130 176.870 0.134 0.000 1.097 107 L CA 1.264 56.138 54.840 0.057 0.000 0.764 107 L CB -0.735 41.343 42.059 0.031 0.000 0.900 107 L HN 0.561 nan 8.230 nan 0.000 0.436 108 G N -1.068 107.804 108.800 0.120 0.000 2.557 108 G HA2 0.555 4.515 3.960 -0.000 0.000 0.302 108 G HA3 0.555 4.515 3.960 -0.000 0.000 0.302 108 G C -1.031 174.002 174.900 0.222 0.000 1.311 108 G CA -0.460 44.786 45.100 0.243 0.000 1.030 108 G HN -0.016 nan 8.290 nan 0.000 0.509 109 I N -1.341 119.392 120.570 0.272 0.000 3.002 109 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 109 I C -0.781 175.422 176.117 0.144 0.000 1.087 109 I CA -1.376 60.048 61.300 0.207 0.000 1.017 109 I CB 2.341 40.514 38.000 0.289 0.000 1.226 109 I HN 0.614 nan 8.210 nan 0.000 0.443 110 A N 7.604 130.485 122.820 0.101 0.000 2.768 110 A HA 0.508 4.827 4.320 -0.000 0.000 0.299 110 A C -0.712 176.905 177.584 0.055 0.000 1.171 110 A CA -0.450 51.630 52.037 0.072 0.000 0.759 110 A CB 0.069 19.110 19.000 0.069 0.000 1.267 110 A HN 0.566 nan 8.150 nan 0.000 0.421 111 I N 2.003 122.595 120.570 0.036 0.000 2.836 111 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 111 I C -0.053 176.087 176.117 0.038 0.000 1.174 111 I CA -0.067 61.246 61.300 0.023 0.000 1.405 111 I CB 0.868 38.858 38.000 -0.017 0.000 1.385 111 I HN 0.667 nan 8.210 nan 0.000 0.594 112 L N 2.194 123.447 121.223 0.049 0.000 2.731 112 L HA 0.458 4.798 4.340 -0.000 0.000 0.256 112 L C -0.748 176.184 176.870 0.102 0.000 0.947 112 L CA -0.500 54.391 54.840 0.085 0.000 0.914 112 L CB 1.570 43.678 42.059 0.082 0.000 1.470 112 L HN 0.408 nan 8.230 nan 0.000 0.421 113 S N 0.518 116.311 115.700 0.156 0.000 2.537 113 S HA 0.883 5.353 4.470 -0.000 0.000 0.275 113 S C 0.013 174.672 174.600 0.099 0.000 1.272 113 S CA 0.527 58.827 58.200 0.167 0.000 1.050 113 S CB 0.408 63.766 63.200 0.265 0.000 0.961 113 S HN 1.168 nan 8.310 nan 0.000 0.496 114 T N 1.064 115.661 114.554 0.071 0.000 2.831 114 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 114 T C 1.150 175.861 174.700 0.018 0.000 1.070 114 T CA -0.628 61.493 62.100 0.034 0.000 1.010 114 T CB 0.777 69.664 68.868 0.031 0.000 1.264 114 T HN 0.344 nan 8.240 nan 0.000 0.532 115 S N 0.212 115.912 115.700 -0.001 0.000 2.420 115 S HA -0.045 4.425 4.470 -0.000 0.000 0.237 115 S C 0.623 175.227 174.600 0.006 0.000 1.023 115 S CA 1.160 59.356 58.200 -0.008 0.000 0.991 115 S CB -0.429 62.764 63.200 -0.013 0.000 0.792 115 S HN 0.579 nan 8.310 nan 0.000 0.488 116 K N 1.183 121.592 120.400 0.015 0.000 2.579 116 K HA 0.474 4.794 4.320 -0.000 0.000 0.225 116 K C 0.310 176.928 176.600 0.031 0.000 0.992 116 K CA -0.125 56.174 56.287 0.020 0.000 1.018 116 K CB 1.277 33.787 32.500 0.016 0.000 1.249 116 K HN 0.258 nan 8.250 nan 0.000 0.489 117 G N 0.647 109.471 108.800 0.041 0.000 2.907 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 117 G C -0.450 174.485 174.900 0.059 0.000 1.448 117 G CA -0.854 44.277 45.100 0.051 0.000 0.911 117 G HN 0.313 nan 8.290 nan 0.000 0.553 118 V N 1.677 121.621 119.914 0.051 0.000 2.407 118 V HA 0.683 4.803 4.120 -0.000 0.000 0.278 118 V C 1.012 177.118 176.094 0.020 0.000 1.037 118 V CA 0.329 62.652 62.300 0.039 0.000 0.900 118 V CB 0.494 32.307 31.823 -0.017 0.000 0.983 118 V HN 0.900 nan 8.190 nan 0.000 0.459 119 L N 2.762 124.003 121.223 0.029 0.000 2.205 119 L HA 0.918 5.258 4.340 -0.000 0.000 0.242 119 L C 0.076 176.967 176.870 0.035 0.000 1.115 119 L CA -0.878 53.980 54.840 0.029 0.000 0.987 119 L CB 1.868 43.946 42.059 0.031 0.000 1.568 119 L HN 0.557 nan 8.230 nan 0.000 0.450 120 T N -3.843 110.735 114.554 0.040 0.000 2.949 120 T HA 0.233 4.583 4.350 -0.000 0.000 0.287 120 T C 0.573 175.302 174.700 0.048 0.000 1.034 120 T CA 0.011 62.141 62.100 0.050 0.000 1.018 120 T CB 1.415 70.320 68.868 0.062 0.000 1.135 120 T HN 0.780 nan 8.240 nan 0.000 0.532 121 D N 0.708 121.140 120.400 0.054 0.000 2.190 121 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 121 D C 1.677 178.001 176.300 0.040 0.000 0.992 121 D CA 1.228 55.257 54.000 0.048 0.000 0.854 121 D CB -0.065 40.766 40.800 0.052 0.000 0.936 121 D HN 0.601 nan 8.370 nan 0.000 0.462 122 R N 0.415 120.939 120.500 0.040 0.000 2.055 122 R HA 0.058 4.398 4.340 -0.000 0.000 0.221 122 R C 2.613 178.930 176.300 0.028 0.000 1.154 122 R CA 0.783 56.902 56.100 0.032 0.000 0.975 122 R CB -0.073 30.246 30.300 0.031 0.000 0.869 122 R HN 0.223 nan 8.270 nan 0.000 0.437 123 E N 1.146 121.365 120.200 0.030 0.000 2.048 123 E HA -0.263 4.086 4.350 -0.000 0.000 0.202 123 E C 2.074 178.689 176.600 0.026 0.000 1.021 123 E CA 1.575 57.991 56.400 0.027 0.000 0.825 123 E CB -0.272 29.446 29.700 0.029 0.000 0.756 123 E HN 0.344 nan 8.360 nan 0.000 0.454 124 A N 1.619 124.456 122.820 0.030 0.000 1.883 124 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 124 A C 2.168 179.767 177.584 0.025 0.000 1.186 124 A CA 1.830 53.885 52.037 0.029 0.000 0.624 124 A CB -0.625 18.396 19.000 0.035 0.000 0.822 124 A HN 0.127 nan 8.150 nan 0.000 0.444 125 R N -0.170 120.346 120.500 0.026 0.000 2.127 125 R HA -0.183 4.156 4.340 -0.000 0.000 0.238 125 R C 2.262 178.573 176.300 0.018 0.000 1.134 125 R CA 1.916 58.030 56.100 0.022 0.000 0.975 125 R CB -0.231 30.083 30.300 0.023 0.000 0.865 125 R HN 0.616 nan 8.270 nan 0.000 0.447 126 K N 0.070 120.481 120.400 0.019 0.000 2.057 126 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 126 K C 1.677 178.285 176.600 0.014 0.000 1.050 126 K CA 0.855 57.151 56.287 0.015 0.000 0.935 126 K CB 0.109 32.619 32.500 0.016 0.000 0.715 126 K HN 0.167 nan 8.250 nan 0.000 0.439 127 L N 0.687 121.919 121.223 0.016 0.000 2.552 127 L HA 0.050 4.389 4.340 -0.000 0.000 0.227 127 L C 1.082 177.960 176.870 0.013 0.000 1.146 127 L CA 1.526 56.374 54.840 0.014 0.000 0.858 127 L CB -1.018 41.050 42.059 0.016 0.000 0.969 127 L HN 0.632 nan 8.230 nan 0.000 0.451 128 G N 1.040 109.848 108.800 0.014 0.000 2.221 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.265 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.265 128 G C 0.251 175.158 174.900 0.012 0.000 1.041 128 G CA 0.583 45.691 45.100 0.012 0.000 0.807 128 G HN 0.398 nan 8.290 nan 0.000 0.502 129 V N -3.286 116.637 119.914 0.015 0.000 3.102 129 V HA 1.083 5.203 4.120 -0.000 0.000 0.312 129 V C 0.502 176.608 176.094 0.020 0.000 1.135 129 V CA 0.035 62.344 62.300 0.014 0.000 1.022 129 V CB 2.020 33.850 31.823 0.011 0.000 1.056 129 V HN 1.399 nan 8.190 nan 0.000 0.436 130 G N -0.972 107.839 108.800 0.019 0.000 3.042 130 G HA2 0.977 4.937 3.960 -0.000 0.000 0.278 130 G HA3 0.977 4.937 3.960 -0.000 0.000 0.278 130 G C -0.245 174.671 174.900 0.028 0.000 1.371 130 G CA -0.368 44.750 45.100 0.030 0.000 1.009 130 G HN 1.856 nan 8.290 nan 0.000 0.523 131 G N -1.497 107.335 108.800 0.053 0.000 2.364 131 G HA2 0.385 4.345 3.960 -0.000 0.000 0.286 131 G HA3 0.385 4.345 3.960 -0.000 0.000 0.286 131 G C -1.345 173.652 174.900 0.162 0.000 1.241 131 G CA -0.526 44.606 45.100 0.053 0.000 0.887 131 G HN 0.649 nan 8.290 nan 0.000 0.484 132 E N 0.794 121.117 120.200 0.204 0.000 2.003 132 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 132 E C 0.246 176.967 176.600 0.201 0.000 1.132 132 E CA -0.451 56.166 56.400 0.362 0.000 0.888 132 E CB 0.294 30.213 29.700 0.365 0.000 1.056 132 E HN 0.427 nan 8.360 nan 0.000 0.399 133 L N 7.168 128.482 121.223 0.152 0.000 2.838 133 L HA -0.090 4.250 4.340 -0.000 0.000 0.287 133 L C 0.889 177.806 176.870 0.077 0.000 1.124 133 L CA -0.422 54.473 54.840 0.091 0.000 1.091 133 L CB 0.137 42.232 42.059 0.060 0.000 1.448 133 L HN 0.776 nan 8.230 nan 0.000 0.455 134 I N 3.705 124.332 120.570 0.095 0.000 2.361 134 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 134 I C 1.118 177.259 176.117 0.040 0.000 1.133 134 I CA 1.105 62.462 61.300 0.094 0.000 1.413 134 I CB -1.604 36.471 38.000 0.125 0.000 1.073 134 I HN 0.889 nan 8.210 nan 0.000 0.424 135 C N -0.263 119.051 119.300 0.023 0.000 2.935 135 C HA 0.404 4.864 4.460 -0.000 0.000 0.299 135 C C -1.134 173.859 174.990 0.006 0.000 1.294 135 C CA -1.180 57.836 59.018 -0.003 0.000 1.216 135 C CB 0.701 28.416 27.740 -0.041 0.000 1.330 135 C HN 0.543 nan 8.230 nan 0.000 0.437 136 E N 1.030 121.228 120.200 -0.004 0.000 2.312 136 E HA 0.898 5.248 4.350 -0.000 0.000 0.267 136 E C -1.220 175.377 176.600 -0.006 0.000 0.894 136 E CA -0.820 55.609 56.400 0.048 0.000 0.773 136 E CB 2.301 32.074 29.700 0.122 0.000 1.241 136 E HN 1.167 nan 8.360 nan 0.000 0.432 137 V N 1.795 121.737 119.914 0.046 0.000 3.178 137 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 137 V C -1.163 174.994 176.094 0.104 0.000 1.262 137 V CA -0.561 61.654 62.300 -0.142 0.000 1.030 137 V CB 1.714 33.276 31.823 -0.435 0.000 1.074 137 V HN 0.951 nan 8.190 nan 0.000 0.438 138 W N 0.000 121.170 121.300 -0.217 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.377 57.345 0.054 0.000 1.226 138 W CB 0.000 29.580 29.460 0.200 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535