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 1tid_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNEXHLQFSA RSENESFARV TVAAFVAQLD PTXDELTEIK TVVSEAVTNA DATA SEQUENCE IIHGYNNDPN GIVSISVIIE DGVVHLTVRD EGVGIPDIEE ARQPLFTTKP DATA SEQUENCE ELERSGXGFT IXENFXDEVI VESEVNKGTT VYLKK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.347 176.300 0.078 0.000 0.893 2 R CA 0.000 56.142 56.100 0.070 0.000 0.921 2 R CB 0.000 30.353 30.300 0.088 0.000 0.687 3 N N -0.361 118.409 118.700 0.116 0.000 2.308 3 N HA 0.449 5.189 4.740 0.000 0.000 0.283 3 N C -1.820 173.870 175.510 0.301 0.000 1.105 3 N CA -0.453 52.708 53.050 0.184 0.000 0.840 3 N CB 2.136 40.701 38.487 0.130 0.000 1.633 3 N HN 0.756 nan 8.380 nan 0.000 0.476 7 L N 2.380 123.689 121.223 0.143 0.000 2.464 7 L HA 0.489 4.829 4.340 0.000 0.000 0.266 7 L C -1.226 175.802 176.870 0.263 0.000 0.965 7 L CA -0.263 54.682 54.840 0.177 0.000 0.833 7 L CB 2.113 44.253 42.059 0.134 0.000 1.296 7 L HN 0.567 nan 8.230 nan 0.000 0.405 8 Q N 4.114 124.073 119.800 0.265 0.000 2.413 8 Q HA 0.883 5.223 4.340 0.000 0.000 0.276 8 Q C -1.579 174.612 176.000 0.318 0.000 1.099 8 Q CA -0.221 55.681 55.803 0.164 0.000 0.814 8 Q CB 2.564 31.332 28.738 0.049 0.000 1.379 8 Q HN 0.547 nan 8.270 nan 0.000 0.436 9 F N -2.721 117.252 119.950 0.038 0.000 2.744 9 F HA 0.600 5.127 4.527 0.000 0.000 0.311 9 F C -0.706 175.080 175.800 -0.024 0.000 1.144 9 F CA -1.396 56.621 58.000 0.028 0.000 0.938 9 F CB 0.604 39.658 39.000 0.091 0.000 1.292 9 F HN 0.414 nan 8.300 nan 0.000 0.444 10 S N 0.738 116.484 115.700 0.076 0.000 2.549 10 S HA 0.480 4.950 4.470 0.000 0.000 0.286 10 S C 0.439 175.012 174.600 -0.045 0.000 1.314 10 S CA -0.254 57.910 58.200 -0.060 0.000 1.062 10 S CB 1.121 64.307 63.200 -0.024 0.000 0.865 10 S HN 1.460 nan 8.310 nan 0.000 0.498 11 A N 3.842 126.528 122.820 -0.223 0.000 3.076 11 A HA 0.231 4.551 4.320 0.000 0.000 0.269 11 A C 0.622 178.194 177.584 -0.020 0.000 1.916 11 A CA -0.265 51.676 52.037 -0.160 0.000 1.492 11 A CB -0.713 18.066 19.000 -0.369 0.000 1.000 11 A HN 0.774 nan 8.150 nan 0.000 0.615 12 R N 0.069 120.611 120.500 0.071 0.000 2.637 12 R HA 0.333 4.673 4.340 0.000 0.000 0.291 12 R C 1.359 177.714 176.300 0.092 0.000 0.963 12 R CA 0.231 56.368 56.100 0.061 0.000 0.901 12 R CB 1.518 31.845 30.300 0.045 0.000 1.160 12 R HN 0.576 nan 8.270 nan 0.000 0.457 13 S N 0.843 116.578 115.700 0.058 0.000 2.474 13 S HA -0.098 4.372 4.470 0.000 0.000 0.235 13 S C 0.819 175.446 174.600 0.045 0.000 0.997 13 S CA 0.903 59.136 58.200 0.054 0.000 0.949 13 S CB 0.029 63.246 63.200 0.030 0.000 0.766 13 S HN 0.596 nan 8.310 nan 0.000 0.517 14 E N 1.688 121.909 120.200 0.035 0.000 2.427 14 E HA 0.136 4.486 4.350 0.000 0.000 0.196 14 E C 1.266 177.877 176.600 0.019 0.000 1.028 14 E CA 0.402 56.812 56.400 0.018 0.000 0.864 14 E CB -0.163 29.536 29.700 -0.002 0.000 0.813 14 E HN 0.532 nan 8.360 nan 0.000 0.514 15 N N 0.280 119.007 118.700 0.045 0.000 2.392 15 N HA -0.009 4.731 4.740 0.000 0.000 0.177 15 N C 1.033 176.525 175.510 -0.029 0.000 1.066 15 N CA 0.285 53.347 53.050 0.020 0.000 0.895 15 N CB 0.204 38.734 38.487 0.073 0.000 0.988 15 N HN 0.244 nan 8.380 nan 0.000 0.457 16 E N 0.623 120.839 120.200 0.027 0.000 2.049 16 E HA -0.203 4.148 4.350 0.000 0.000 0.198 16 E C 1.660 178.244 176.600 -0.027 0.000 1.007 16 E CA 1.393 57.799 56.400 0.011 0.000 0.809 16 E CB -0.139 29.592 29.700 0.052 0.000 0.749 16 E HN 0.185 nan 8.360 nan 0.000 0.450 17 S N 0.268 115.972 115.700 0.007 0.000 2.359 17 S HA -0.237 4.234 4.470 0.000 0.000 0.222 17 S C 1.803 176.395 174.600 -0.014 0.000 1.038 17 S CA 1.476 59.678 58.200 0.003 0.000 1.051 17 S CB -0.478 62.737 63.200 0.026 0.000 0.944 17 S HN 0.352 nan 8.310 nan 0.000 0.433 18 F N 2.548 122.419 119.950 -0.132 0.000 2.063 18 F HA -0.205 4.323 4.527 0.000 0.000 0.298 18 F C 2.309 177.983 175.800 -0.210 0.000 1.105 18 F CA 1.709 59.612 58.000 -0.161 0.000 1.215 18 F CB -1.182 37.705 39.000 -0.190 0.000 0.972 18 F HN 0.281 nan 8.300 nan 0.000 0.483 19 A N 1.269 123.807 122.820 -0.470 0.000 1.877 19 A HA -0.228 4.093 4.320 0.000 0.000 0.216 19 A C 2.328 179.706 177.584 -0.343 0.000 1.186 19 A CA 2.171 53.861 52.037 -0.579 0.000 0.620 19 A CB -0.919 17.700 19.000 -0.635 0.000 0.822 19 A HN 0.625 nan 8.150 nan 0.000 0.443 20 R N -0.777 119.604 120.500 -0.200 0.000 2.115 20 R HA -0.003 4.337 4.340 0.000 0.000 0.230 20 R C 1.667 177.890 176.300 -0.129 0.000 1.111 20 R CA 1.472 57.505 56.100 -0.113 0.000 0.976 20 R CB -0.892 29.378 30.300 -0.051 0.000 0.870 20 R HN 0.225 nan 8.270 nan 0.000 0.445 21 V N 1.638 121.449 119.914 -0.171 0.000 2.358 21 V HA -0.199 3.921 4.120 0.000 0.000 0.246 21 V C 2.162 178.140 176.094 -0.193 0.000 1.047 21 V CA 2.317 64.528 62.300 -0.149 0.000 1.035 21 V CB -0.439 31.307 31.823 -0.127 0.000 0.658 21 V HN 0.469 nan 8.190 nan 0.000 0.452 22 T N 0.007 114.348 114.554 -0.355 0.000 2.708 22 T HA -0.171 4.179 4.350 0.000 0.000 0.266 22 T C 1.948 176.554 174.700 -0.158 0.000 1.037 22 T CA 1.749 63.641 62.100 -0.347 0.000 1.146 22 T CB -0.220 68.275 68.868 -0.623 0.000 0.865 22 T HN 0.276 nan 8.240 nan 0.000 0.435 23 V N 1.808 121.638 119.914 -0.140 0.000 2.295 23 V HA -0.182 3.938 4.120 0.000 0.000 0.246 23 V C 2.912 179.018 176.094 0.020 0.000 1.049 23 V CA 1.745 64.025 62.300 -0.034 0.000 1.024 23 V CB -1.281 30.525 31.823 -0.029 0.000 0.648 23 V HN 0.533 nan 8.190 nan 0.000 0.447 24 A N -0.048 122.758 122.820 -0.023 0.000 1.978 24 A HA -0.174 4.146 4.320 0.000 0.000 0.220 24 A C 2.409 179.990 177.584 -0.005 0.000 1.170 24 A CA 2.268 54.295 52.037 -0.015 0.000 0.636 24 A CB -0.750 18.230 19.000 -0.034 0.000 0.810 24 A HN 0.599 nan 8.150 nan 0.000 0.448 25 A N -1.205 121.612 122.820 -0.004 0.000 1.877 25 A HA -0.025 4.295 4.320 0.000 0.000 0.216 25 A C 2.043 179.658 177.584 0.052 0.000 1.186 25 A CA 1.611 53.654 52.037 0.010 0.000 0.620 25 A CB -0.739 18.262 19.000 0.001 0.000 0.822 25 A HN 0.613 nan 8.150 nan 0.000 0.443 26 F N 0.769 120.679 119.950 -0.066 0.000 2.102 26 F HA -0.151 4.376 4.527 0.000 0.000 0.298 26 F C 2.304 178.076 175.800 -0.047 0.000 1.105 26 F CA 1.889 59.857 58.000 -0.054 0.000 1.239 26 F CB -0.350 38.614 39.000 -0.059 0.000 0.991 26 F HN 0.021 nan 8.300 nan 0.000 0.474 27 V N 0.432 120.365 119.914 0.032 0.000 2.594 27 V HA -0.296 3.825 4.120 0.000 0.000 0.253 27 V C 2.675 178.699 176.094 -0.116 0.000 1.069 27 V CA 1.451 63.714 62.300 -0.061 0.000 1.082 27 V CB -1.622 30.201 31.823 -0.000 0.000 0.680 27 V HN 0.473 nan 8.190 nan 0.000 0.469 28 A N 0.834 123.600 122.820 -0.091 0.000 2.084 28 A HA -0.322 3.998 4.320 0.000 0.000 0.221 28 A C 2.225 179.740 177.584 -0.116 0.000 1.161 28 A CA 2.002 53.987 52.037 -0.087 0.000 0.653 28 A CB -0.555 18.408 19.000 -0.062 0.000 0.802 28 A HN 0.818 nan 8.150 nan 0.000 0.457 29 Q N -0.359 119.331 119.800 -0.183 0.000 2.364 29 Q HA -0.027 4.313 4.340 0.000 0.000 0.209 29 Q C 1.089 177.001 176.000 -0.146 0.000 0.977 29 Q CA 1.262 56.951 55.803 -0.190 0.000 0.885 29 Q CB -0.464 28.089 28.738 -0.308 0.000 0.941 29 Q HN 0.627 nan 8.270 nan 0.000 0.464 30 L N 1.337 122.480 121.223 -0.133 0.000 2.728 30 L HA 0.132 4.472 4.340 0.000 0.000 0.235 30 L C -0.474 176.351 176.870 -0.075 0.000 1.197 30 L CA -0.412 54.369 54.840 -0.098 0.000 0.992 30 L CB -0.153 41.850 42.059 -0.094 0.000 1.263 30 L HN 0.125 nan 8.230 nan 0.000 0.484 31 D N 1.233 121.589 120.400 -0.073 0.000 2.755 31 D HA -0.138 4.502 4.640 0.000 0.000 0.227 31 D C -1.683 174.585 176.300 -0.054 0.000 1.211 31 D CA 0.361 54.326 54.000 -0.058 0.000 0.663 31 D CB -0.414 40.357 40.800 -0.049 0.000 0.983 31 D HN 0.324 nan 8.370 nan 0.000 0.407 32 P HA 0.129 nan 4.420 nan 0.000 0.286 32 P C 0.435 177.705 177.300 -0.051 0.000 1.293 32 P CA -0.263 62.804 63.100 -0.055 0.000 0.770 32 P CB 0.634 32.298 31.700 -0.059 0.000 1.206 36 E N 1.271 121.400 120.200 -0.117 0.000 2.085 36 E HA -0.079 4.271 4.350 0.000 0.000 0.194 36 E C 2.165 178.706 176.600 -0.099 0.000 0.994 36 E CA 0.827 57.159 56.400 -0.112 0.000 0.801 36 E CB 0.151 29.801 29.700 -0.082 0.000 0.743 36 E HN 0.240 nan 8.360 nan 0.000 0.453 37 L N 0.563 121.738 121.223 -0.079 0.000 2.056 37 L HA -0.158 4.182 4.340 0.000 0.000 0.207 37 L C 2.600 179.436 176.870 -0.058 0.000 1.078 37 L CA 1.172 55.977 54.840 -0.059 0.000 0.749 37 L CB -0.390 41.640 42.059 -0.050 0.000 0.901 37 L HN 0.154 nan 8.230 nan 0.000 0.433 38 T N -0.642 113.866 114.554 -0.077 0.000 2.759 38 T HA -0.203 4.147 4.350 0.000 0.000 0.269 38 T C 1.668 176.324 174.700 -0.073 0.000 1.042 38 T CA 1.429 63.488 62.100 -0.069 0.000 1.140 38 T CB -0.153 68.664 68.868 -0.086 0.000 0.864 38 T HN 0.423 nan 8.240 nan 0.000 0.455 39 E N 0.396 120.485 120.200 -0.184 0.000 2.106 39 E HA -0.011 4.339 4.350 0.000 0.000 0.192 39 E C 2.183 178.835 176.600 0.086 0.000 0.984 39 E CA 0.777 57.037 56.400 -0.233 0.000 0.806 39 E CB -0.176 29.218 29.700 -0.510 0.000 0.750 39 E HN 0.480 nan 8.360 nan 0.000 0.458 40 I N 1.307 121.886 120.570 0.015 0.000 2.202 40 I HA -0.251 3.919 4.170 0.000 0.000 0.242 40 I C 2.293 178.440 176.117 0.050 0.000 1.091 40 I CA 1.121 62.444 61.300 0.039 0.000 1.368 40 I CB -0.185 37.816 38.000 0.002 0.000 1.058 40 I HN 0.018 nan 8.210 nan 0.000 0.410 41 K N 0.234 120.652 120.400 0.030 0.000 2.097 41 K HA -0.124 4.196 4.320 0.000 0.000 0.206 41 K C 2.065 178.698 176.600 0.054 0.000 1.049 41 K CA 1.743 58.044 56.287 0.024 0.000 0.933 41 K CB -0.279 32.224 32.500 0.005 0.000 0.717 41 K HN 0.341 nan 8.250 nan 0.000 0.442 42 T N 1.102 115.721 114.554 0.109 0.000 2.777 42 T HA -0.089 4.262 4.350 0.000 0.000 0.266 42 T C 2.085 176.850 174.700 0.109 0.000 1.040 42 T CA 0.958 63.147 62.100 0.148 0.000 1.141 42 T CB -0.171 68.900 68.868 0.338 0.000 0.868 42 T HN -0.063 nan 8.240 nan 0.000 0.444 43 V N 1.339 121.342 119.914 0.149 0.000 2.261 43 V HA -0.163 3.957 4.120 0.000 0.000 0.246 43 V C 2.693 178.812 176.094 0.043 0.000 1.047 43 V CA 1.367 63.717 62.300 0.083 0.000 1.015 43 V CB -0.688 31.203 31.823 0.114 0.000 0.642 43 V HN 0.304 nan 8.190 nan 0.000 0.446 44 V N -0.416 119.527 119.914 0.048 0.000 2.252 44 V HA -0.311 3.809 4.120 0.000 0.000 0.249 44 V C 2.670 178.788 176.094 0.041 0.000 1.056 44 V CA 2.565 64.891 62.300 0.043 0.000 1.022 44 V CB -0.914 30.927 31.823 0.030 0.000 0.641 44 V HN 0.619 nan 8.190 nan 0.000 0.445 45 S N -1.047 114.671 115.700 0.030 0.000 2.383 45 S HA -0.231 4.239 4.470 0.000 0.000 0.229 45 S C 2.021 176.622 174.600 0.001 0.000 1.030 45 S CA 1.623 59.836 58.200 0.021 0.000 1.002 45 S CB -0.303 62.907 63.200 0.016 0.000 0.829 45 S HN 0.627 nan 8.310 nan 0.000 0.467 46 E N 1.092 121.281 120.200 -0.018 0.000 2.051 46 E HA -0.052 4.298 4.350 0.000 0.000 0.192 46 E C 2.382 178.933 176.600 -0.082 0.000 0.991 46 E CA 1.278 57.636 56.400 -0.069 0.000 0.799 46 E CB -0.729 28.912 29.700 -0.099 0.000 0.748 46 E HN 0.600 nan 8.360 nan 0.000 0.449 47 A N 0.766 123.565 122.820 -0.036 0.000 1.897 47 A HA -0.076 4.244 4.320 0.000 0.000 0.215 47 A C 2.591 180.189 177.584 0.024 0.000 1.181 47 A CA 1.089 53.120 52.037 -0.010 0.000 0.620 47 A CB -0.532 18.489 19.000 0.036 0.000 0.821 47 A HN 0.126 nan 8.150 nan 0.000 0.443 48 V N -0.076 119.874 119.914 0.060 0.000 2.427 48 V HA -0.195 3.925 4.120 0.000 0.000 0.248 48 V C 2.693 178.830 176.094 0.072 0.000 1.051 48 V CA 2.410 64.779 62.300 0.115 0.000 1.048 48 V CB -1.002 30.942 31.823 0.201 0.000 0.666 48 V HN 0.607 nan 8.190 nan 0.000 0.456 49 T N -0.069 114.493 114.554 0.014 0.000 2.904 49 T HA -0.122 4.228 4.350 0.000 0.000 0.267 49 T C 1.835 176.460 174.700 -0.125 0.000 1.059 49 T CA 1.243 63.319 62.100 -0.041 0.000 1.137 49 T CB -0.319 68.510 68.868 -0.065 0.000 0.879 49 T HN 0.395 nan 8.240 nan 0.000 0.467 50 N N 1.707 120.336 118.700 -0.118 0.000 2.043 50 N HA -0.028 4.712 4.740 0.000 0.000 0.193 50 N C 2.173 177.640 175.510 -0.071 0.000 1.037 50 N CA 1.500 54.471 53.050 -0.133 0.000 0.851 50 N CB -0.756 37.690 38.487 -0.068 0.000 1.027 50 N HN 0.413 nan 8.380 nan 0.000 0.422 51 A N 1.205 124.024 122.820 -0.000 0.000 1.892 51 A HA -0.121 4.199 4.320 0.000 0.000 0.218 51 A C 2.323 179.957 177.584 0.084 0.000 1.188 51 A CA 1.232 53.289 52.037 0.033 0.000 0.631 51 A CB -0.768 18.285 19.000 0.089 0.000 0.822 51 A HN 0.284 nan 8.150 nan 0.000 0.447 52 I N -0.910 119.720 120.570 0.099 0.000 2.439 52 I HA -0.172 3.998 4.170 0.000 0.000 0.251 52 I C 2.079 178.223 176.117 0.045 0.000 1.139 52 I CA 1.188 62.573 61.300 0.141 0.000 1.438 52 I CB -0.222 37.832 38.000 0.090 0.000 1.085 52 I HN 0.299 nan 8.210 nan 0.000 0.427 53 I N -0.527 119.970 120.570 -0.123 0.000 3.081 53 I HA -0.110 4.060 4.170 0.000 0.000 0.274 53 I C 1.729 177.765 176.117 -0.135 0.000 1.178 53 I CA 0.619 61.797 61.300 -0.204 0.000 1.460 53 I CB -0.099 37.652 38.000 -0.415 0.000 1.137 53 I HN 0.236 nan 8.210 nan 0.000 0.443 54 H N -0.275 118.794 119.070 -0.002 0.000 2.652 54 H HA 0.352 4.908 4.556 0.000 0.000 0.274 54 H C 1.589 176.881 175.328 -0.060 0.000 1.021 54 H CA 0.509 56.546 56.048 -0.017 0.000 1.187 54 H CB 0.512 30.274 29.762 -0.001 0.000 1.505 54 H HN 0.258 nan 8.280 nan 0.000 0.530 55 G N -0.521 108.252 108.800 -0.044 0.000 2.850 55 G HA2 0.055 4.015 3.960 0.000 0.000 0.207 55 G HA3 0.055 4.015 3.960 0.000 0.000 0.207 55 G C -0.417 174.285 174.900 -0.329 0.000 1.174 55 G CA -0.146 44.785 45.100 -0.280 0.000 0.844 55 G HN 0.134 nan 8.290 nan 0.000 0.635 56 Y N 1.624 121.933 120.300 0.014 0.000 2.341 56 Y HA 0.378 4.928 4.550 0.000 0.000 0.340 56 Y C 0.349 176.255 175.900 0.010 0.000 0.997 56 Y CA -0.881 57.222 58.100 0.006 0.000 1.149 56 Y CB 0.867 39.321 38.460 -0.011 0.000 1.171 56 Y HN 0.043 nan 8.280 nan 0.000 0.494 57 N N 5.323 124.099 118.700 0.126 0.000 2.819 57 N HA -0.058 4.682 4.740 0.000 0.000 0.284 57 N C -0.259 175.298 175.510 0.078 0.000 1.196 57 N CA 0.184 53.287 53.050 0.087 0.000 1.114 57 N CB -0.017 38.510 38.487 0.066 0.000 1.437 57 N HN 0.772 nan 8.380 nan 0.000 0.518 58 N N 0.124 118.871 118.700 0.078 0.000 2.929 58 N HA -0.198 4.542 4.740 0.000 0.000 0.234 58 N C -0.379 175.162 175.510 0.052 0.000 0.908 58 N CA 1.091 54.173 53.050 0.053 0.000 0.993 58 N CB -0.874 37.633 38.487 0.033 0.000 1.075 58 N HN 0.558 nan 8.380 nan 0.000 0.603 59 D N 1.228 121.674 120.400 0.076 0.000 2.417 59 D HA 0.097 4.737 4.640 0.000 0.000 0.250 59 D C -0.946 175.345 176.300 -0.015 0.000 1.166 59 D CA -1.368 52.659 54.000 0.045 0.000 0.881 59 D CB 0.979 41.823 40.800 0.073 0.000 1.164 59 D HN 0.185 nan 8.370 nan 0.000 0.467 60 P HA -0.079 nan 4.420 nan 0.000 0.225 60 P C 0.603 177.810 177.300 -0.155 0.000 1.156 60 P CA 0.424 63.469 63.100 -0.092 0.000 0.787 60 P CB 0.483 32.156 31.700 -0.045 0.000 0.802 61 N N 0.402 119.025 118.700 -0.128 0.000 2.573 61 N HA -0.042 4.698 4.740 0.000 0.000 0.187 61 N C 1.342 176.699 175.510 -0.255 0.000 1.107 61 N CA 0.646 53.616 53.050 -0.133 0.000 0.918 61 N CB -0.355 38.095 38.487 -0.062 0.000 0.966 61 N HN 0.214 nan 8.380 nan 0.000 0.448 62 G N 0.498 108.983 108.800 -0.525 0.000 2.572 62 G HA2 0.437 4.397 3.960 0.000 0.000 0.261 62 G HA3 0.437 4.397 3.960 0.000 0.000 0.261 62 G C -0.266 174.104 174.900 -0.883 0.000 1.197 62 G CA -0.264 44.117 45.100 -1.199 0.000 0.870 62 G HN 0.003 nan 8.290 nan 0.000 0.548 63 I N 0.615 120.773 120.570 -0.686 0.000 2.466 63 I HA 0.259 4.429 4.170 0.000 0.000 0.289 63 I C -0.324 175.635 176.117 -0.263 0.000 1.026 63 I CA -0.725 60.346 61.300 -0.381 0.000 1.078 63 I CB 1.653 39.540 38.000 -0.189 0.000 1.249 63 I HN 0.072 nan 8.210 nan 0.000 0.429 64 V N 4.642 124.256 119.914 -0.500 0.000 2.394 64 V HA 0.410 4.530 4.120 0.000 0.000 0.282 64 V C 0.345 176.222 176.094 -0.362 0.000 1.031 64 V CA -0.484 61.559 62.300 -0.429 0.000 0.881 64 V CB 1.659 33.051 31.823 -0.718 0.000 0.982 64 V HN 0.827 nan 8.190 nan 0.000 0.451 65 S N 6.330 121.974 115.700 -0.094 0.000 2.530 65 S HA 0.694 5.164 4.470 0.000 0.000 0.322 65 S C -0.761 173.896 174.600 0.093 0.000 1.085 65 S CA -0.555 57.651 58.200 0.010 0.000 1.096 65 S CB 0.362 63.574 63.200 0.020 0.000 0.988 65 S HN 0.525 nan 8.310 nan 0.000 0.466 66 I N 3.865 124.529 120.570 0.156 0.000 2.377 66 I HA 0.415 4.585 4.170 0.000 0.000 0.293 66 I C 0.020 176.232 176.117 0.159 0.000 0.987 66 I CA -0.396 61.000 61.300 0.159 0.000 1.185 66 I CB 2.104 40.208 38.000 0.175 0.000 1.341 66 I HN 0.485 nan 8.210 nan 0.000 0.455 67 S N 4.709 120.508 115.700 0.164 0.000 2.500 67 S HA 0.616 5.086 4.470 0.000 0.000 0.301 67 S C -0.583 174.046 174.600 0.050 0.000 1.092 67 S CA -0.607 57.697 58.200 0.174 0.000 1.030 67 S CB 2.153 65.572 63.200 0.366 0.000 1.031 67 S HN 0.304 nan 8.310 nan 0.000 0.483 68 V N 4.234 124.078 119.914 -0.116 0.000 2.398 68 V HA 0.408 4.529 4.120 0.000 0.000 0.282 68 V C -1.194 174.917 176.094 0.029 0.000 1.014 68 V CA -0.473 61.825 62.300 -0.004 0.000 0.838 68 V CB 0.881 32.709 31.823 0.008 0.000 1.018 68 V HN 0.732 nan 8.190 nan 0.000 0.432 69 I N 5.939 126.598 120.570 0.148 0.000 2.306 69 I HA 0.427 4.597 4.170 0.000 0.000 0.288 69 I C 0.059 176.336 176.117 0.267 0.000 1.036 69 I CA -0.004 61.411 61.300 0.193 0.000 1.221 69 I CB 1.159 39.279 38.000 0.199 0.000 1.385 69 I HN 0.399 nan 8.210 nan 0.000 0.472 70 I N 6.012 126.721 120.570 0.233 0.000 2.353 70 I HA 0.461 4.631 4.170 0.000 0.000 0.293 70 I C -0.019 176.180 176.117 0.137 0.000 0.992 70 I CA -0.401 60.987 61.300 0.146 0.000 1.268 70 I CB 1.307 39.342 38.000 0.057 0.000 1.387 70 I HN 0.568 nan 8.210 nan 0.000 0.478 71 E N 5.641 125.917 120.200 0.128 0.000 2.347 71 E HA 0.132 4.482 4.350 0.000 0.000 0.285 71 E C -1.433 175.221 176.600 0.089 0.000 0.925 71 E CA -0.574 55.899 56.400 0.122 0.000 0.779 71 E CB 1.112 30.918 29.700 0.177 0.000 1.233 71 E HN 0.604 nan 8.360 nan 0.000 0.414 72 D N 3.508 123.940 120.400 0.053 0.000 2.697 72 D HA -0.216 4.424 4.640 0.000 0.000 0.235 72 D C 0.747 177.057 176.300 0.016 0.000 1.167 72 D CA 1.728 55.749 54.000 0.036 0.000 0.656 72 D CB -1.272 39.560 40.800 0.052 0.000 1.025 72 D HN 1.033 nan 8.370 nan 0.000 0.419 73 G N -1.906 106.890 108.800 -0.007 0.000 2.196 73 G HA2 -0.337 3.623 3.960 0.000 0.000 0.268 73 G HA3 -0.337 3.623 3.960 0.000 0.000 0.268 73 G C 0.439 175.306 174.900 -0.055 0.000 0.975 73 G CA 0.570 45.652 45.100 -0.030 0.000 0.648 73 G HN 0.653 nan 8.290 nan 0.000 0.538 74 V N 0.300 120.173 119.914 -0.069 0.000 2.483 74 V HA 0.644 4.764 4.120 0.000 0.000 0.295 74 V C 0.533 176.444 176.094 -0.304 0.000 1.035 74 V CA -0.970 61.214 62.300 -0.194 0.000 0.896 74 V CB 2.069 33.754 31.823 -0.231 0.000 0.986 74 V HN 0.179 nan 8.190 nan 0.000 0.447 75 V N 4.565 124.297 119.914 -0.304 0.000 2.333 75 V HA 0.329 4.449 4.120 0.000 0.000 0.274 75 V C -0.249 175.686 176.094 -0.265 0.000 1.028 75 V CA -0.479 61.700 62.300 -0.200 0.000 0.851 75 V CB 0.453 32.222 31.823 -0.089 0.000 1.000 75 V HN 0.817 nan 8.190 nan 0.000 0.456 76 H N 5.519 124.658 119.070 0.115 0.000 2.724 76 H HA 0.365 4.921 4.556 0.000 0.000 0.278 76 H C -0.390 175.040 175.328 0.170 0.000 1.159 76 H CA -0.548 55.621 56.048 0.202 0.000 1.254 76 H CB 1.657 31.607 29.762 0.313 0.000 1.412 76 H HN 0.432 nan 8.280 nan 0.000 0.488 77 L N 3.112 124.405 121.223 0.117 0.000 2.307 77 L HA 0.407 4.747 4.340 0.000 0.000 0.282 77 L C -0.147 176.805 176.870 0.137 0.000 1.051 77 L CA 0.043 54.939 54.840 0.094 0.000 0.804 77 L CB 1.588 43.657 42.059 0.017 0.000 1.197 77 L HN 0.398 nan 8.230 nan 0.000 0.431 78 T N 3.493 118.153 114.554 0.178 0.000 2.909 78 T HA 0.709 5.060 4.350 0.000 0.000 0.299 78 T C -1.196 173.593 174.700 0.149 0.000 1.073 78 T CA -0.503 61.718 62.100 0.201 0.000 0.999 78 T CB 1.885 70.902 68.868 0.248 0.000 1.098 78 T HN 0.363 nan 8.240 nan 0.000 0.477 79 V N 2.597 122.592 119.914 0.134 0.000 2.823 79 V HA 0.691 4.811 4.120 0.000 0.000 0.312 79 V C -0.441 175.710 176.094 0.095 0.000 1.072 79 V CA -1.093 61.274 62.300 0.111 0.000 0.937 79 V CB 2.178 34.063 31.823 0.103 0.000 1.013 79 V HN 0.740 nan 8.190 nan 0.000 0.430 80 R N 1.779 122.323 120.500 0.073 0.000 3.006 80 R HA 0.714 5.054 4.340 0.000 0.000 0.235 80 R C -1.265 175.069 176.300 0.057 0.000 1.362 80 R CA -0.819 55.316 56.100 0.059 0.000 1.067 80 R CB 1.138 31.467 30.300 0.047 0.000 1.396 80 R HN 0.787 nan 8.270 nan 0.000 0.504 81 D N 0.942 121.371 120.400 0.048 0.000 2.329 81 D HA -0.029 4.611 4.640 0.000 0.000 0.217 81 D C -0.953 175.328 176.300 -0.032 0.000 1.317 81 D CA -0.139 53.866 54.000 0.008 0.000 0.928 81 D CB 0.423 41.178 40.800 -0.074 0.000 1.544 81 D HN 0.600 nan 8.370 nan 0.000 0.499 82 E N 1.459 121.711 120.200 0.087 0.000 2.303 82 E HA 0.473 4.823 4.350 0.000 0.000 0.211 82 E C 0.760 177.349 176.600 -0.018 0.000 1.223 82 E CA -0.577 55.858 56.400 0.058 0.000 1.344 82 E CB 0.593 30.365 29.700 0.121 0.000 1.299 82 E HN 0.297 nan 8.360 nan 0.000 0.441 83 G N 0.050 108.659 108.800 -0.319 0.000 3.107 83 G HA2 0.481 4.441 3.960 0.000 0.000 0.232 83 G HA3 0.481 4.441 3.960 0.000 0.000 0.232 83 G C -0.189 174.572 174.900 -0.231 0.000 1.339 83 G CA -0.452 44.393 45.100 -0.425 0.000 1.033 83 G HN 0.368 nan 8.290 nan 0.000 0.567 84 V N -0.987 118.814 119.914 -0.187 0.000 2.872 84 V HA 0.637 4.758 4.120 0.000 0.000 0.307 84 V C 0.788 176.837 176.094 -0.076 0.000 1.072 84 V CA 0.365 62.613 62.300 -0.087 0.000 1.148 84 V CB 0.528 32.324 31.823 -0.045 0.000 0.954 84 V HN 1.101 nan 8.190 nan 0.000 0.490 85 G N 2.690 111.471 108.800 -0.032 0.000 3.107 85 G HA2 0.687 4.647 3.960 0.000 0.000 0.232 85 G HA3 0.687 4.647 3.960 0.000 0.000 0.232 85 G C -0.708 174.205 174.900 0.021 0.000 1.339 85 G CA -1.243 43.853 45.100 -0.007 0.000 1.033 85 G HN 0.853 nan 8.290 nan 0.000 0.567 86 I N 2.363 122.951 120.570 0.031 0.000 2.307 86 I HA 0.242 4.412 4.170 0.000 0.000 0.287 86 I C -1.153 174.966 176.117 0.005 0.000 1.054 86 I CA -1.632 59.690 61.300 0.037 0.000 1.218 86 I CB 2.111 40.140 38.000 0.049 0.000 1.398 86 I HN 0.346 nan 8.210 nan 0.000 0.475 87 P HA -0.145 nan 4.420 nan 0.000 0.218 87 P C 0.333 177.611 177.300 -0.036 0.000 1.149 87 P CA 1.389 64.482 63.100 -0.011 0.000 0.817 87 P CB 0.446 32.147 31.700 0.001 0.000 0.785 88 D N -0.925 119.439 120.400 -0.060 0.000 2.513 88 D HA 0.219 4.859 4.640 0.000 0.000 0.295 88 D C 1.367 177.571 176.300 -0.160 0.000 1.202 88 D CA -0.551 53.381 54.000 -0.113 0.000 0.849 88 D CB -0.082 40.630 40.800 -0.147 0.000 1.116 88 D HN -0.101 nan 8.370 nan 0.000 0.502 89 I N 0.479 120.976 120.570 -0.121 0.000 2.113 89 I HA -0.277 3.893 4.170 0.000 0.000 0.242 89 I C 2.332 178.315 176.117 -0.224 0.000 1.064 89 I CA 1.105 62.316 61.300 -0.148 0.000 1.320 89 I CB 0.105 38.039 38.000 -0.109 0.000 1.028 89 I HN 0.335 nan 8.210 nan 0.000 0.406 90 E N 0.262 120.349 120.200 -0.189 0.000 2.171 90 E HA -0.299 4.051 4.350 0.000 0.000 0.197 90 E C 2.044 178.497 176.600 -0.245 0.000 0.997 90 E CA 1.435 57.720 56.400 -0.192 0.000 0.810 90 E CB -0.074 29.543 29.700 -0.138 0.000 0.738 90 E HN 0.513 nan 8.360 nan 0.000 0.467 91 E N -0.319 119.695 120.200 -0.309 0.000 2.152 91 E HA -0.095 4.255 4.350 0.000 0.000 0.192 91 E C 1.847 178.029 176.600 -0.697 0.000 0.983 91 E CA 0.661 56.788 56.400 -0.456 0.000 0.818 91 E CB 0.055 29.450 29.700 -0.509 0.000 0.758 91 E HN 0.195 nan 8.360 nan 0.000 0.467 92 A N 0.685 123.153 122.820 -0.586 0.000 2.014 92 A HA -0.076 4.244 4.320 0.000 0.000 0.218 92 A C 2.042 179.494 177.584 -0.220 0.000 1.163 92 A CA 0.811 52.656 52.037 -0.320 0.000 0.652 92 A CB -0.208 18.753 19.000 -0.064 0.000 0.808 92 A HN 0.005 nan 8.150 nan 0.000 0.449 93 R N 0.736 121.017 120.500 -0.364 0.000 2.339 93 R HA -0.033 4.307 4.340 0.000 0.000 0.199 93 R C 0.912 177.136 176.300 -0.125 0.000 1.018 93 R CA 0.620 56.526 56.100 -0.323 0.000 1.036 93 R CB -0.479 29.651 30.300 -0.283 0.000 0.899 93 R HN 0.829 nan 8.270 nan 0.000 0.473 94 Q N 1.125 120.868 119.800 -0.096 0.000 2.295 94 Q HA 0.269 4.609 4.340 0.000 0.000 0.259 94 Q C -2.193 173.866 176.000 0.098 0.000 0.976 94 Q CA -2.314 53.478 55.803 -0.017 0.000 0.923 94 Q CB 0.871 29.573 28.738 -0.060 0.000 1.185 94 Q HN -0.087 nan 8.270 nan 0.000 0.410 95 P HA -0.158 nan 4.420 nan 0.000 0.261 95 P C 0.418 177.792 177.300 0.124 0.000 1.165 95 P CA 0.570 63.731 63.100 0.101 0.000 0.759 95 P CB 0.374 32.110 31.700 0.060 0.000 0.772 96 L N -1.117 120.181 121.223 0.125 0.000 5.174 96 L HA -0.267 4.073 4.340 0.000 0.000 0.420 96 L C 0.816 177.754 176.870 0.112 0.000 0.973 96 L CA 0.353 55.251 54.840 0.097 0.000 1.381 96 L CB -1.919 40.179 42.059 0.065 0.000 1.819 96 L HN 0.343 nan 8.230 nan 0.000 0.645 97 F N 2.303 122.279 119.950 0.042 0.000 2.578 97 F HA 0.401 4.928 4.527 0.000 0.000 0.376 97 F C 0.677 176.495 175.800 0.029 0.000 1.085 97 F CA 1.371 59.390 58.000 0.031 0.000 1.260 97 F CB 0.996 40.013 39.000 0.029 0.000 1.095 97 F HN -0.055 nan 8.300 nan 0.000 0.573 98 T N 3.812 117.755 114.554 -1.018 0.000 2.932 98 T HA 0.312 4.662 4.350 0.000 0.000 0.318 98 T C 0.478 174.689 174.700 -0.816 0.000 1.265 98 T CA -0.027 61.589 62.100 -0.806 0.000 1.036 98 T CB 1.433 70.105 68.868 -0.326 0.000 1.209 98 T HN 0.701 nan 8.240 nan 0.000 0.484 99 T N 1.711 115.890 114.554 -0.625 0.000 3.009 99 T HA 0.217 4.567 4.350 0.000 0.000 0.258 99 T C 0.589 175.158 174.700 -0.218 0.000 1.063 99 T CA 0.393 62.269 62.100 -0.372 0.000 1.139 99 T CB 0.103 68.798 68.868 -0.289 0.000 0.890 99 T HN 0.310 nan 8.240 nan 0.000 0.471 100 K N 2.863 123.153 120.400 -0.184 0.000 2.244 100 K HA 0.232 4.552 4.320 0.000 0.000 0.263 100 K C -2.094 174.479 176.600 -0.046 0.000 1.103 100 K CA -1.808 54.449 56.287 -0.050 0.000 0.966 100 K CB 1.541 34.094 32.500 0.088 0.000 1.429 100 K HN 0.217 nan 8.250 nan 0.000 0.434 101 P HA 0.038 nan 4.420 nan 0.000 0.244 101 P C 0.209 177.496 177.300 -0.022 0.000 1.191 101 P CA 0.376 63.450 63.100 -0.043 0.000 0.829 101 P CB 0.588 32.255 31.700 -0.054 0.000 1.008 102 E N 0.583 120.774 120.200 -0.016 0.000 2.274 102 E HA -0.006 4.344 4.350 0.000 0.000 0.194 102 E C 1.589 178.188 176.600 -0.001 0.000 0.996 102 E CA 0.766 57.163 56.400 -0.007 0.000 0.840 102 E CB -0.710 28.988 29.700 -0.003 0.000 0.772 102 E HN 0.252 nan 8.360 nan 0.000 0.491 103 L N 0.839 122.064 121.223 0.004 0.000 2.741 103 L HA 0.207 4.547 4.340 0.000 0.000 0.237 103 L C -0.255 176.618 176.870 0.005 0.000 1.178 103 L CA -0.115 54.731 54.840 0.010 0.000 0.973 103 L CB -0.438 41.637 42.059 0.026 0.000 1.255 103 L HN 0.072 nan 8.230 nan 0.000 0.498 104 E N 0.644 120.842 120.200 -0.003 0.000 2.328 104 E HA -0.197 4.153 4.350 0.000 0.000 0.233 104 E C -0.273 176.323 176.600 -0.007 0.000 1.219 104 E CA 0.160 56.555 56.400 -0.007 0.000 0.717 104 E CB -0.794 28.903 29.700 -0.006 0.000 1.210 104 E HN 0.345 nan 8.360 nan 0.000 0.381 105 R N 0.178 120.676 120.500 -0.004 0.000 2.357 105 R HA 0.170 4.511 4.340 0.000 0.000 0.296 105 R C 1.329 177.616 176.300 -0.022 0.000 1.052 105 R CA 0.137 56.238 56.100 0.002 0.000 0.988 105 R CB 0.989 31.320 30.300 0.052 0.000 1.025 105 R HN 0.241 nan 8.270 nan 0.000 0.469 106 S N 0.148 115.837 115.700 -0.018 0.000 2.535 106 S HA 0.167 4.637 4.470 0.000 0.000 0.214 106 S C 0.975 175.566 174.600 -0.015 0.000 0.980 106 S CA 0.117 58.305 58.200 -0.020 0.000 0.907 106 S CB -0.035 63.157 63.200 -0.013 0.000 0.790 106 S HN 0.984 nan 8.310 nan 0.000 0.510 110 F N 2.271 122.220 119.950 -0.000 0.000 2.146 110 F HA 0.054 4.581 4.527 0.000 0.000 0.298 110 F C 3.043 178.816 175.800 -0.045 0.000 1.096 110 F CA 1.854 59.848 58.000 -0.010 0.000 1.275 110 F CB -0.517 38.495 39.000 0.021 0.000 1.008 110 F HN 0.141 nan 8.300 nan 0.000 0.480 111 T N 1.179 115.812 114.554 0.131 0.000 2.759 111 T HA -0.126 4.224 4.350 0.000 0.000 0.269 111 T C 1.181 175.831 174.700 -0.084 0.000 1.042 111 T CA 0.852 62.972 62.100 0.033 0.000 1.140 111 T CB -0.457 68.424 68.868 0.021 0.000 0.864 111 T HN 0.007 nan 8.240 nan 0.000 0.455 115 N N 0.140 118.858 118.700 0.030 0.000 2.409 115 N HA 0.160 4.900 4.740 0.000 0.000 0.179 115 N C 0.208 175.934 175.510 0.361 0.000 1.032 115 N CA 0.523 53.650 53.050 0.128 0.000 0.898 115 N CB 0.249 38.787 38.487 0.085 0.000 0.971 115 N HN 0.047 nan 8.380 nan 0.000 0.441 119 E N 0.695 120.908 120.200 0.021 0.000 2.375 119 E HA 0.495 4.846 4.350 0.000 0.000 0.280 119 E C -1.924 174.676 176.600 -0.000 0.000 0.972 119 E CA -0.590 55.833 56.400 0.038 0.000 0.782 119 E CB 2.556 32.311 29.700 0.092 0.000 1.229 119 E HN -0.215 nan 8.360 nan 0.000 0.439 120 V N 4.867 124.808 119.914 0.044 0.000 2.577 120 V HA 0.402 4.522 4.120 0.000 0.000 0.294 120 V C -0.643 175.508 176.094 0.095 0.000 1.052 120 V CA -0.508 61.821 62.300 0.049 0.000 0.891 120 V CB 1.315 33.176 31.823 0.063 0.000 1.017 120 V HN 0.610 nan 8.190 nan 0.000 0.436 121 I N 4.933 125.599 120.570 0.160 0.000 2.354 121 I HA 0.476 4.646 4.170 0.000 0.000 0.286 121 I C -0.527 175.676 176.117 0.143 0.000 1.007 121 I CA -0.833 60.565 61.300 0.164 0.000 1.167 121 I CB 2.024 40.171 38.000 0.245 0.000 1.320 121 I HN 0.297 nan 8.210 nan 0.000 0.458 122 V N 6.303 126.262 119.914 0.075 0.000 2.328 122 V HA 0.326 4.446 4.120 0.000 0.000 0.278 122 V C 0.170 176.287 176.094 0.038 0.000 1.021 122 V CA -0.570 61.772 62.300 0.070 0.000 0.838 122 V CB 1.170 33.004 31.823 0.019 0.000 0.999 122 V HN 0.674 nan 8.190 nan 0.000 0.447 123 E N 2.239 122.473 120.200 0.056 0.000 2.222 123 E HA 0.766 5.116 4.350 0.000 0.000 0.272 123 E C -0.613 176.004 176.600 0.029 0.000 0.982 123 E CA -0.252 56.167 56.400 0.031 0.000 0.842 123 E CB 2.022 31.741 29.700 0.032 0.000 1.144 123 E HN 0.672 nan 8.360 nan 0.000 0.397 124 S N 0.473 116.180 115.700 0.012 0.000 2.608 124 S HA 0.453 4.923 4.470 0.000 0.000 0.285 124 S C -1.828 172.771 174.600 -0.001 0.000 1.108 124 S CA -0.266 57.940 58.200 0.010 0.000 0.858 124 S CB 1.224 64.435 63.200 0.019 0.000 1.077 124 S HN 0.538 nan 8.310 nan 0.000 0.450 125 E N 1.778 121.977 120.200 -0.002 0.000 2.272 125 E HA 0.699 5.049 4.350 0.000 0.000 0.269 125 E C -0.444 176.152 176.600 -0.007 0.000 0.877 125 E CA -0.555 55.841 56.400 -0.006 0.000 0.755 125 E CB 1.521 31.217 29.700 -0.006 0.000 1.192 125 E HN 0.974 nan 8.360 nan 0.000 0.422 126 V N 2.429 122.339 119.914 -0.008 0.000 2.999 126 V HA 0.032 4.152 4.120 0.000 0.000 0.307 126 V C 1.561 177.649 176.094 -0.010 0.000 1.084 126 V CA 1.095 63.390 62.300 -0.008 0.000 1.155 126 V CB 0.254 32.073 31.823 -0.006 0.000 0.975 126 V HN 1.132 nan 8.190 nan 0.000 0.490 127 N N 0.071 118.763 118.700 -0.013 0.000 2.805 127 N HA -0.348 4.392 4.740 0.000 0.000 0.241 127 N C 1.373 176.875 175.510 -0.014 0.000 1.007 127 N CA 1.373 54.415 53.050 -0.014 0.000 0.961 127 N CB -0.509 37.974 38.487 -0.007 0.000 1.121 127 N HN 0.858 nan 8.380 nan 0.000 0.600 128 K N 0.692 121.084 120.400 -0.014 0.000 2.102 128 K HA 0.521 4.841 4.320 0.000 0.000 0.206 128 K C 0.962 177.552 176.600 -0.017 0.000 1.031 128 K CA 1.688 57.969 56.287 -0.010 0.000 0.962 128 K CB -0.290 32.206 32.500 -0.006 0.000 0.811 128 K HN 0.500 nan 8.250 nan 0.000 0.453 129 G N -2.043 106.745 108.800 -0.021 0.000 2.317 129 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 129 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 129 G C -1.280 173.612 174.900 -0.012 0.000 1.287 129 G CA 0.113 45.194 45.100 -0.031 0.000 0.850 129 G HN 0.650 nan 8.290 nan 0.000 0.515 130 T N 0.060 114.612 114.554 -0.003 0.000 2.916 130 T HA 0.705 5.056 4.350 0.000 0.000 0.298 130 T C -0.946 173.786 174.700 0.053 0.000 1.031 130 T CA -0.528 61.590 62.100 0.031 0.000 0.993 130 T CB 2.010 70.907 68.868 0.047 0.000 1.045 130 T HN 0.621 nan 8.240 nan 0.000 0.454 131 T N 2.329 116.925 114.554 0.070 0.000 2.906 131 T HA 0.457 4.807 4.350 0.000 0.000 0.302 131 T C -0.333 174.442 174.700 0.125 0.000 1.002 131 T CA -0.531 61.624 62.100 0.091 0.000 0.988 131 T CB 0.885 69.799 68.868 0.077 0.000 0.972 131 T HN 0.472 nan 8.240 nan 0.000 0.447 132 V N 4.570 124.570 119.914 0.144 0.000 2.333 132 V HA 0.360 4.480 4.120 0.000 0.000 0.274 132 V C -0.619 175.587 176.094 0.187 0.000 1.028 132 V CA -0.971 61.429 62.300 0.166 0.000 0.851 132 V CB 0.239 32.160 31.823 0.163 0.000 1.000 132 V HN 0.810 nan 8.190 nan 0.000 0.456 133 Y N 6.787 127.140 120.300 0.088 0.000 2.341 133 Y HA 0.725 5.275 4.550 0.000 0.000 0.340 133 Y C -0.889 175.070 175.900 0.098 0.000 0.997 133 Y CA -1.002 57.153 58.100 0.091 0.000 1.149 133 Y CB 1.148 39.655 38.460 0.078 0.000 1.171 133 Y HN 0.540 nan 8.280 nan 0.000 0.494 134 L N 6.535 127.340 121.223 -0.696 0.000 2.346 134 L HA 0.570 4.910 4.340 0.000 0.000 0.276 134 L C -0.655 175.790 176.870 -0.708 0.000 1.006 134 L CA -0.702 53.801 54.840 -0.562 0.000 0.817 134 L CB 1.973 43.914 42.059 -0.195 0.000 1.272 134 L HN 0.572 nan 8.230 nan 0.000 0.421 135 K N 2.942 123.080 120.400 -0.437 0.000 2.371 135 K HA 0.769 5.089 4.320 0.000 0.000 0.251 135 K C -1.298 175.237 176.600 -0.108 0.000 0.934 135 K CA -0.705 55.450 56.287 -0.220 0.000 0.798 135 K CB 2.153 34.646 32.500 -0.011 0.000 1.204 135 K HN 0.649 nan 8.250 nan 0.000 0.427 136 K N 0.000 120.330 120.400 -0.116 0.000 2.780 136 K HA 0.000 4.320 4.320 0.000 0.000 0.191 136 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 136 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543