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 2i2r_1_A DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMXX ANCPMXXXXX XXNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.001 0.000 1.274 3 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 3 A CB 0.000 19.006 19.000 0.010 0.000 0.831 4 G N 0.252 109.068 108.800 0.027 0.000 3.434 4 G HA2 0.489 4.448 3.960 -0.001 0.000 0.258 4 G HA3 0.489 4.448 3.960 -0.001 0.000 0.258 4 G C 1.025 176.033 174.900 0.179 0.000 1.128 4 G CA 1.313 46.449 45.100 0.060 0.000 0.792 4 G HN 1.305 nan 8.290 nan 0.000 0.539 5 V N 0.443 120.442 119.914 0.141 0.000 2.871 5 V HA 0.300 4.420 4.120 -0.001 0.000 0.256 5 V C 2.760 178.976 176.094 0.204 0.000 1.082 5 V CA 2.162 64.578 62.300 0.194 0.000 1.105 5 V CB -0.425 31.411 31.823 0.022 0.000 0.713 5 V HN 0.341 nan 8.190 nan 0.000 0.473 6 A N 0.657 123.537 122.820 0.100 0.000 1.948 6 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 6 A C 2.414 180.030 177.584 0.053 0.000 1.177 6 A CA 2.181 54.250 52.037 0.054 0.000 0.636 6 A CB -0.671 18.332 19.000 0.005 0.000 0.815 6 A HN 1.386 nan 8.150 nan 0.000 0.449 7 A N -2.665 120.192 122.820 0.062 0.000 2.239 7 A HA 0.102 4.422 4.320 -0.001 0.000 0.209 7 A C 1.529 179.060 177.584 -0.089 0.000 1.171 7 A CA 0.780 52.786 52.037 -0.052 0.000 0.768 7 A CB -0.677 18.259 19.000 -0.107 0.000 0.790 7 A HN 0.747 nan 8.150 nan 0.000 0.478 8 W N -1.791 119.508 121.300 -0.002 0.000 2.808 8 W HA 0.200 4.859 4.660 -0.002 0.000 0.266 8 W C 2.398 178.951 176.519 0.057 0.000 1.247 8 W CA 0.702 58.109 57.345 0.105 0.000 1.440 8 W CB -0.183 29.356 29.460 0.131 0.000 1.040 8 W HN 0.174 nan 8.180 nan 0.000 0.606 9 L N 1.459 122.805 121.223 0.205 0.000 2.089 9 L HA -0.136 4.203 4.340 -0.001 0.000 0.213 9 L C 0.227 177.094 176.870 -0.004 0.000 1.079 9 L CA 2.583 57.477 54.840 0.090 0.000 0.758 9 L CB -2.762 39.319 42.059 0.038 0.000 0.891 9 L HN -0.119 nan 8.230 nan 0.000 0.433 10 P HA -0.199 nan 4.420 nan 0.000 0.221 10 P C 1.555 178.730 177.300 -0.208 0.000 1.145 10 P CA 1.250 64.213 63.100 -0.228 0.000 0.795 10 P CB -0.333 31.148 31.700 -0.365 0.000 0.775 11 F N 0.411 120.378 119.950 0.029 0.000 2.234 11 F HA -0.053 4.473 4.527 -0.002 0.000 0.299 11 F C 2.631 178.458 175.800 0.045 0.000 1.087 11 F CA 0.768 58.794 58.000 0.042 0.000 1.340 11 F CB -0.814 38.236 39.000 0.084 0.000 1.031 11 F HN -0.051 nan 8.300 nan 0.000 0.500 12 A N 0.855 123.792 122.820 0.194 0.000 1.854 12 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 12 A C 2.391 179.991 177.584 0.026 0.000 1.192 12 A CA 1.855 53.954 52.037 0.104 0.000 0.611 12 A CB -1.311 17.736 19.000 0.078 0.000 0.832 12 A HN 0.263 nan 8.150 nan 0.000 0.442 13 R N -0.402 120.089 120.500 -0.014 0.000 2.170 13 R HA 0.008 4.347 4.340 -0.001 0.000 0.242 13 R C 2.419 178.681 176.300 -0.064 0.000 1.145 13 R CA 2.346 58.407 56.100 -0.065 0.000 0.984 13 R CB -1.815 28.440 30.300 -0.076 0.000 0.869 13 R HN 0.982 nan 8.270 nan 0.000 0.455 14 A N 0.505 123.315 122.820 -0.017 0.000 1.933 14 A HA 0.243 4.563 4.320 -0.001 0.000 0.218 14 A C 2.730 180.327 177.584 0.021 0.000 1.175 14 A CA 1.747 53.790 52.037 0.010 0.000 0.628 14 A CB -0.654 18.387 19.000 0.068 0.000 0.814 14 A HN 1.036 nan 8.150 nan 0.000 0.444 15 A N -0.846 121.998 122.820 0.039 0.000 2.206 15 A HA 0.442 4.761 4.320 -0.001 0.000 0.211 15 A C 2.206 179.796 177.584 0.010 0.000 1.158 15 A CA 1.303 53.396 52.037 0.094 0.000 0.761 15 A CB -0.572 18.514 19.000 0.142 0.000 0.801 15 A HN 0.825 nan 8.150 nan 0.000 0.473 16 A N 0.605 123.277 122.820 -0.245 0.000 1.854 16 A HA 0.305 4.624 4.320 -0.001 0.000 0.214 16 A C 1.605 178.813 177.584 -0.625 0.000 1.192 16 A CA 0.860 52.468 52.037 -0.714 0.000 0.611 16 A CB -1.463 17.205 19.000 -0.554 0.000 0.832 16 A HN 1.369 nan 8.150 nan 0.000 0.442 17 I N -0.129 120.296 120.570 -0.241 0.000 3.298 17 I HA 0.311 4.481 4.170 -0.001 0.000 0.327 17 I C 1.491 177.627 176.117 0.032 0.000 1.247 17 I CA 1.135 62.377 61.300 -0.097 0.000 1.416 17 I CB -1.731 36.253 38.000 -0.026 0.000 1.360 17 I HN 1.592 nan 8.210 nan 0.000 0.507 18 G N 3.372 112.216 108.800 0.073 0.000 2.318 18 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.172 18 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.172 18 G C -0.052 175.099 174.900 0.418 0.000 1.002 18 G CA 0.559 45.816 45.100 0.263 0.000 0.697 18 G HN 2.277 nan 8.290 nan 0.000 0.483 19 W N -2.550 118.752 121.300 0.004 0.000 3.273 19 W HA 0.740 5.399 4.660 -0.001 0.000 0.395 19 W C 0.264 176.785 176.519 0.003 0.000 1.503 19 W CA -0.062 57.285 57.345 0.003 0.000 1.456 19 W CB -0.772 28.690 29.460 0.004 0.000 1.402 19 W HN 0.660 nan 8.180 nan 0.000 0.646 24 N N -2.900 115.790 118.700 -0.017 0.000 5.010 24 N HA 0.552 5.291 4.740 -0.001 0.000 0.197 24 N C -0.115 175.377 175.510 -0.030 0.000 1.155 24 N CA 0.428 53.457 53.050 -0.034 0.000 0.848 24 N CB -0.111 38.341 38.487 -0.058 0.000 1.548 24 N HN 2.409 nan 8.380 nan 0.000 0.529 25 C N -0.763 118.517 119.300 -0.034 0.000 3.855 25 C HA 0.872 5.331 4.460 -0.001 0.000 0.293 25 C C -0.130 174.839 174.990 -0.034 0.000 2.137 25 C CA 1.254 60.254 59.018 -0.030 0.000 1.620 25 C CB -0.218 27.508 27.740 -0.023 0.000 3.244 25 C HN 1.494 nan 8.230 nan 0.000 0.501 26 P HA 0.713 nan 4.420 nan 0.000 0.208 26 P C 0.635 177.900 177.300 -0.059 0.000 1.837 26 P CA 1.055 64.126 63.100 -0.049 0.000 0.953 26 P CB -0.581 31.085 31.700 -0.058 0.000 1.870 36 K N -0.921 119.468 120.400 -0.018 0.000 4.085 36 K HA 0.967 5.287 4.320 -0.001 0.000 0.195 36 K C 1.296 177.890 176.600 -0.010 0.000 1.134 36 K CA 2.094 58.371 56.287 -0.017 0.000 1.809 36 K CB -1.044 31.442 32.500 -0.024 0.000 2.561 36 K HN 1.904 nan 8.250 nan 0.000 0.604 37 R N -0.362 120.134 120.500 -0.007 0.000 3.076 37 R HA 0.602 4.941 4.340 -0.001 0.000 0.239 37 R C 0.511 176.814 176.300 0.006 0.000 1.392 37 R CA 0.060 56.162 56.100 0.002 0.000 1.044 37 R CB -0.200 30.105 30.300 0.008 0.000 1.389 37 R HN 0.794 nan 8.270 nan 0.000 0.498 38 Q N -0.134 119.678 119.800 0.020 0.000 2.225 38 Q HA 0.286 4.625 4.340 -0.001 0.000 0.177 38 Q C -1.047 174.976 176.000 0.038 0.000 1.073 38 Q CA -0.281 55.541 55.803 0.032 0.000 1.134 38 Q CB 0.858 29.625 28.738 0.048 0.000 1.210 38 Q HN 0.684 nan 8.270 nan 0.000 0.599 39 D N -0.070 120.371 120.400 0.068 0.000 2.990 39 D HA 0.246 4.886 4.640 -0.001 0.000 0.227 39 D C -1.659 174.795 176.300 0.255 0.000 1.249 39 D CA -0.167 53.910 54.000 0.129 0.000 0.891 39 D CB 1.411 42.230 40.800 0.030 0.000 1.647 39 D HN 0.459 nan 8.370 nan 0.000 0.530 40 E N 1.416 121.797 120.200 0.303 0.000 2.299 40 E HA 0.522 4.871 4.350 -0.001 0.000 0.265 40 E C -0.592 176.197 176.600 0.315 0.000 0.911 40 E CA -0.914 55.661 56.400 0.291 0.000 0.789 40 E CB 1.921 31.728 29.700 0.179 0.000 1.246 40 E HN 0.199 nan 8.360 nan 0.000 0.427 41 L N 2.325 123.588 121.223 0.066 0.000 2.349 41 L HA 0.401 4.741 4.340 -0.001 0.000 0.275 41 L C 0.216 177.102 176.870 0.025 0.000 1.115 41 L CA -0.365 54.385 54.840 -0.150 0.000 0.820 41 L CB -0.199 41.597 42.059 -0.439 0.000 1.135 41 L HN 0.494 nan 8.230 nan 0.000 0.445 42 I N -0.124 120.494 120.570 0.080 0.000 2.676 42 I HA 0.750 4.920 4.170 -0.001 0.000 0.309 42 I C -0.688 175.539 176.117 0.182 0.000 0.990 42 I CA -1.022 60.391 61.300 0.188 0.000 1.168 42 I CB 2.027 40.191 38.000 0.273 0.000 1.343 42 I HN 0.235 nan 8.210 nan 0.000 0.482 43 V N 5.672 125.748 119.914 0.271 0.000 2.378 43 V HA 0.383 4.502 4.120 -0.001 0.000 0.288 43 V C -0.025 176.257 176.094 0.314 0.000 1.016 43 V CA -0.456 61.974 62.300 0.218 0.000 0.840 43 V CB 1.155 33.067 31.823 0.150 0.000 0.994 43 V HN 0.524 nan 8.190 nan 0.000 0.431 44 L N 4.595 125.987 121.223 0.282 0.000 2.283 44 L HA 0.472 4.812 4.340 -0.001 0.000 0.281 44 L C 0.447 177.435 176.870 0.197 0.000 1.033 44 L CA -0.222 54.804 54.840 0.309 0.000 0.848 44 L CB 0.749 42.978 42.059 0.284 0.000 1.226 44 L HN 0.572 nan 8.230 nan 0.000 0.429 45 N N 3.085 121.894 118.700 0.182 0.000 2.420 45 N HA 0.138 4.877 4.740 -0.001 0.000 0.262 45 N C -1.039 174.448 175.510 -0.039 0.000 1.144 45 N CA -0.048 53.072 53.050 0.117 0.000 0.952 45 N CB 1.387 40.012 38.487 0.230 0.000 1.081 45 N HN 0.268 nan 8.380 nan 0.000 0.480 46 V N 3.619 123.495 119.914 -0.063 0.000 2.289 46 V HA 0.105 4.224 4.120 -0.001 0.000 0.272 46 V C 0.870 176.881 176.094 -0.139 0.000 1.026 46 V CA -0.236 61.945 62.300 -0.198 0.000 0.807 46 V CB 0.387 32.008 31.823 -0.338 0.000 1.044 46 V HN 0.869 nan 8.190 nan 0.000 0.443 47 S N 2.625 118.154 115.700 -0.285 0.000 3.127 47 S HA -0.187 4.282 4.470 -0.001 0.000 0.281 47 S C 1.175 175.823 174.600 0.080 0.000 1.293 47 S CA 1.753 59.919 58.200 -0.056 0.000 1.156 47 S CB -1.376 61.816 63.200 -0.013 0.000 1.389 47 S HN 2.365 nan 8.310 nan 0.000 0.672 48 G N 1.309 110.160 108.800 0.085 0.000 3.736 48 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.196 48 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.196 48 G C -0.177 174.730 174.900 0.012 0.000 1.811 48 G CA -0.217 44.928 45.100 0.076 0.000 1.175 48 G HN 0.686 nan 8.290 nan 0.000 0.429 49 R N 1.863 122.343 120.500 -0.033 0.000 2.488 49 R HA 0.166 4.505 4.340 -0.001 0.000 0.317 49 R C 0.002 176.198 176.300 -0.174 0.000 0.941 49 R CA 0.139 56.141 56.100 -0.163 0.000 1.076 49 R CB 0.067 30.215 30.300 -0.253 0.000 0.917 49 R HN 0.373 nan 8.270 nan 0.000 0.407 50 R N 3.764 124.153 120.500 -0.185 0.000 2.296 50 R HA 0.149 4.489 4.340 -0.001 0.000 0.327 50 R C -0.273 175.927 176.300 -0.168 0.000 1.137 50 R CA -0.204 55.843 56.100 -0.089 0.000 1.020 50 R CB 0.210 30.482 30.300 -0.048 0.000 1.110 50 R HN 0.314 nan 8.270 nan 0.000 0.499 51 F N 1.445 121.350 119.950 -0.075 0.000 2.459 51 F HA 0.120 4.643 4.527 -0.007 0.000 0.346 51 F C 0.992 176.791 175.800 -0.002 0.000 1.128 51 F CA 0.379 58.356 58.000 -0.038 0.000 1.268 51 F CB 0.822 39.792 39.000 -0.050 0.000 1.161 51 F HN 0.216 nan 8.300 nan 0.000 0.583 52 Q N 1.270 121.170 119.800 0.168 0.000 2.347 52 Q HA 0.542 4.882 4.340 -0.001 0.000 0.271 52 Q C -0.821 175.190 176.000 0.018 0.000 1.064 52 Q CA -0.775 55.061 55.803 0.055 0.000 0.800 52 Q CB 2.687 31.396 28.738 -0.049 0.000 1.304 52 Q HN 0.693 nan 8.270 nan 0.000 0.438 53 T N 0.491 115.029 114.554 -0.026 0.000 2.853 53 T HA 0.455 4.805 4.350 -0.001 0.000 0.311 53 T C -1.717 172.945 174.700 -0.062 0.000 1.307 53 T CA -0.508 61.565 62.100 -0.045 0.000 1.019 53 T CB 0.699 69.607 68.868 0.066 0.000 1.264 53 T HN 0.473 nan 8.240 nan 0.000 0.497 54 W N 3.309 124.659 121.300 0.083 0.000 2.216 54 W HA 0.387 5.049 4.660 0.004 0.000 0.326 54 W C 1.931 178.492 176.519 0.070 0.000 1.319 54 W CA -0.459 56.931 57.345 0.075 0.000 1.213 54 W CB 0.552 30.052 29.460 0.067 0.000 1.171 54 W HN 0.744 nan 8.180 nan 0.000 0.557 55 R N 0.602 121.317 120.500 0.357 0.000 2.096 55 R HA -0.228 4.111 4.340 -0.001 0.000 0.240 55 R C 2.155 178.567 176.300 0.186 0.000 1.139 55 R CA 2.571 58.801 56.100 0.217 0.000 0.952 55 R CB -0.663 29.750 30.300 0.189 0.000 0.854 55 R HN 0.733 nan 8.270 nan 0.000 0.436 56 T N -1.576 113.093 114.554 0.191 0.000 2.685 56 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 56 T C 1.870 176.666 174.700 0.160 0.000 1.034 56 T CA 2.059 64.239 62.100 0.133 0.000 1.149 56 T CB -0.980 67.933 68.868 0.075 0.000 0.860 56 T HN 0.279 nan 8.240 nan 0.000 0.449 57 T N 2.433 117.119 114.554 0.220 0.000 2.737 57 T HA -0.004 4.345 4.350 -0.001 0.000 0.269 57 T C 1.884 176.758 174.700 0.289 0.000 1.040 57 T CA 1.318 63.559 62.100 0.235 0.000 1.142 57 T CB -0.482 68.538 68.868 0.255 0.000 0.861 57 T HN 0.337 nan 8.240 nan 0.000 0.456 58 L N 0.432 121.781 121.223 0.210 0.000 2.095 58 L HA 0.010 4.349 4.340 -0.001 0.000 0.204 58 L C 2.601 179.671 176.870 0.332 0.000 1.080 58 L CA 1.241 56.206 54.840 0.208 0.000 0.759 58 L CB -0.603 41.446 42.059 -0.016 0.000 0.914 58 L HN 0.310 nan 8.230 nan 0.000 0.439 59 E N 0.008 120.325 120.200 0.195 0.000 2.331 59 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 59 E C 2.121 178.786 176.600 0.109 0.000 1.008 59 E CA 0.464 56.946 56.400 0.136 0.000 0.843 59 E CB -0.085 29.666 29.700 0.084 0.000 0.761 59 E HN 0.298 nan 8.360 nan 0.000 0.507 60 R N 0.083 120.664 120.500 0.135 0.000 2.105 60 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 60 R C 0.053 176.174 176.300 -0.299 0.000 1.135 60 R CA 1.132 57.199 56.100 -0.056 0.000 0.967 60 R CB 0.143 30.446 30.300 0.005 0.000 0.861 60 R HN 0.132 nan 8.270 nan 0.000 0.442 61 Y N 0.672 120.949 120.300 -0.040 0.000 2.863 61 Y HA 0.367 4.918 4.550 0.001 0.000 0.348 61 Y C -2.149 173.765 175.900 0.024 0.000 1.028 61 Y CA -3.204 54.851 58.100 -0.075 0.000 1.213 61 Y CB 1.093 39.422 38.460 -0.218 0.000 1.120 61 Y HN 0.093 nan 8.280 nan 0.000 0.598 62 P HA 0.067 nan 4.420 nan 0.000 0.275 62 P C 0.341 177.701 177.300 0.100 0.000 1.266 62 P CA 0.245 63.410 63.100 0.108 0.000 0.793 62 P CB 0.976 32.710 31.700 0.056 0.000 1.074 63 D N -2.686 117.766 120.400 0.086 0.000 3.076 63 D HA -0.133 4.506 4.640 -0.001 0.000 0.218 63 D C -0.815 175.527 176.300 0.068 0.000 1.156 63 D CA 1.507 55.547 54.000 0.067 0.000 0.921 63 D CB -2.623 38.204 40.800 0.046 0.000 1.113 63 D HN 0.539 nan 8.370 nan 0.000 0.418 64 T N -3.048 111.568 114.554 0.104 0.000 2.841 64 T HA 0.589 4.939 4.350 -0.001 0.000 0.283 64 T C 1.675 176.445 174.700 0.116 0.000 1.000 64 T CA -0.271 61.884 62.100 0.091 0.000 0.977 64 T CB 1.972 70.898 68.868 0.097 0.000 0.979 64 T HN 0.105 nan 8.240 nan 0.000 0.446 65 L N 1.464 122.720 121.223 0.054 0.000 2.167 65 L HA -0.335 4.005 4.340 -0.001 0.000 0.241 65 L C 2.108 179.014 176.870 0.060 0.000 1.123 65 L CA 2.196 57.053 54.840 0.029 0.000 0.849 65 L CB -0.528 41.484 42.059 -0.078 0.000 0.947 65 L HN 0.788 nan 8.230 nan 0.000 0.449 66 L N -1.132 120.108 121.223 0.029 0.000 2.072 66 L HA -0.051 4.289 4.340 -0.001 0.000 0.205 66 L C 2.582 179.470 176.870 0.030 0.000 1.079 66 L CA 1.549 56.352 54.840 -0.062 0.000 0.752 66 L CB -1.200 40.667 42.059 -0.321 0.000 0.906 66 L HN 0.361 nan 8.230 nan 0.000 0.436 67 G N -0.635 108.297 108.800 0.220 0.000 2.470 67 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.220 67 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.220 67 G C 0.930 175.918 174.900 0.146 0.000 1.121 67 G CA 0.904 46.169 45.100 0.276 0.000 0.766 67 G HN 0.488 nan 8.290 nan 0.000 0.553 68 S N -1.514 114.256 115.700 0.116 0.000 2.623 68 S HA 0.425 4.895 4.470 -0.001 0.000 0.287 68 S C 1.307 175.952 174.600 0.075 0.000 1.123 68 S CA 0.451 58.704 58.200 0.090 0.000 1.016 68 S CB 0.909 64.163 63.200 0.090 0.000 1.233 68 S HN -0.024 nan 8.310 nan 0.000 0.512 69 T N -0.746 113.851 114.554 0.071 0.000 3.043 69 T HA 0.055 4.404 4.350 -0.001 0.000 0.263 69 T C 1.530 176.276 174.700 0.077 0.000 1.094 69 T CA 1.179 63.309 62.100 0.051 0.000 1.127 69 T CB -0.704 68.179 68.868 0.025 0.000 0.905 69 T HN 0.660 nan 8.240 nan 0.000 0.490 70 E N 1.396 121.686 120.200 0.151 0.000 2.086 70 E HA -0.275 4.074 4.350 -0.001 0.000 0.200 70 E C 2.026 178.879 176.600 0.422 0.000 1.012 70 E CA 1.786 58.366 56.400 0.300 0.000 0.812 70 E CB -0.177 29.684 29.700 0.269 0.000 0.743 70 E HN 0.713 nan 8.360 nan 0.000 0.453 71 K N 0.316 120.926 120.400 0.350 0.000 2.362 71 K HA -0.229 4.091 4.320 -0.001 0.000 0.202 71 K C 1.777 178.753 176.600 0.626 0.000 1.045 71 K CA 1.681 58.270 56.287 0.504 0.000 0.936 71 K CB -0.058 32.558 32.500 0.194 0.000 0.747 71 K HN -0.011 nan 8.250 nan 0.000 0.467 72 E N 0.728 121.125 120.200 0.328 0.000 2.209 72 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 72 E C 0.987 177.671 176.600 0.141 0.000 0.993 72 E CA 1.012 57.525 56.400 0.189 0.000 0.819 72 E CB -0.264 29.375 29.700 -0.101 0.000 0.745 72 E HN 0.470 nan 8.360 nan 0.000 0.477 73 F N -1.318 118.812 119.950 0.300 0.000 2.699 73 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 73 F C 0.922 176.645 175.800 -0.128 0.000 1.154 73 F CA 0.557 58.588 58.000 0.051 0.000 1.457 73 F CB -0.047 38.905 39.000 -0.079 0.000 1.106 73 F HN 0.021 nan 8.300 nan 0.000 0.585 74 F N -2.406 117.765 119.950 0.369 0.000 2.683 74 F HA 0.206 4.733 4.527 0.001 0.000 0.306 74 F C 0.389 176.284 175.800 0.157 0.000 1.102 74 F CA -0.902 57.218 58.000 0.201 0.000 1.244 74 F CB -0.379 38.611 39.000 -0.017 0.000 1.029 74 F HN -0.281 nan 8.300 nan 0.000 0.545 75 F N 1.801 121.834 119.950 0.139 0.000 2.412 75 F HA 0.320 4.846 4.527 -0.001 0.000 0.348 75 F C 0.359 176.090 175.800 -0.114 0.000 1.102 75 F CA -0.511 57.385 58.000 -0.173 0.000 1.196 75 F CB 0.452 39.249 39.000 -0.338 0.000 1.144 75 F HN -0.180 nan 8.300 nan 0.000 0.541 76 N N 4.746 122.966 118.700 -0.799 0.000 2.437 76 N HA 0.071 4.811 4.740 -0.001 0.000 0.259 76 N C 0.659 175.747 175.510 -0.704 0.000 0.983 76 N CA -0.097 52.625 53.050 -0.547 0.000 0.937 76 N CB 1.422 39.672 38.487 -0.395 0.000 1.122 76 N HN 0.787 nan 8.380 nan 0.000 0.499 77 E N 2.657 122.682 120.200 -0.292 0.000 2.049 77 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 77 E C 0.510 177.025 176.600 -0.142 0.000 1.007 77 E CA 1.929 58.260 56.400 -0.115 0.000 0.809 77 E CB 0.249 29.938 29.700 -0.017 0.000 0.749 77 E HN 0.640 nan 8.360 nan 0.000 0.450 78 D N -0.825 119.484 120.400 -0.153 0.000 2.083 78 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 78 D C 2.041 178.247 176.300 -0.156 0.000 0.980 78 D CA 2.180 56.105 54.000 -0.125 0.000 0.851 78 D CB -1.411 39.322 40.800 -0.112 0.000 0.997 78 D HN 0.395 nan 8.370 nan 0.000 0.449 79 T N -0.928 113.509 114.554 -0.196 0.000 2.969 79 T HA -0.238 4.111 4.350 -0.001 0.000 0.271 79 T C 1.083 175.653 174.700 -0.217 0.000 1.127 79 T CA 1.526 63.516 62.100 -0.184 0.000 1.102 79 T CB -0.313 68.446 68.868 -0.182 0.000 0.855 79 T HN 0.047 nan 8.240 nan 0.000 0.536 80 K N 1.529 121.729 120.400 -0.333 0.000 3.071 80 K HA -0.180 4.139 4.320 -0.001 0.000 0.265 80 K C -0.172 176.195 176.600 -0.387 0.000 1.060 80 K CA 1.363 57.451 56.287 -0.332 0.000 0.767 80 K CB -1.814 30.650 32.500 -0.061 0.000 1.241 80 K HN 0.974 nan 8.250 nan 0.000 0.486 81 E N -1.199 118.592 120.200 -0.682 0.000 2.412 81 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 81 E C -0.981 175.353 176.600 -0.444 0.000 0.984 81 E CA -1.132 55.057 56.400 -0.352 0.000 0.788 81 E CB 0.653 30.313 29.700 -0.066 0.000 1.277 81 E HN 0.057 nan 8.360 nan 0.000 0.455 82 Y N 1.147 121.512 120.300 0.107 0.000 2.402 82 Y HA 0.302 4.850 4.550 -0.003 0.000 0.333 82 Y C -0.329 175.555 175.900 -0.026 0.000 1.076 82 Y CA -0.148 58.010 58.100 0.096 0.000 1.299 82 Y CB 0.531 39.155 38.460 0.273 0.000 1.197 82 Y HN 0.417 nan 8.280 nan 0.000 0.517 83 F N 4.885 124.702 119.950 -0.223 0.000 2.507 83 F HA 0.650 5.179 4.527 0.004 0.000 0.325 83 F C -1.868 173.704 175.800 -0.381 0.000 1.116 83 F CA -1.521 56.363 58.000 -0.193 0.000 0.930 83 F CB 0.684 39.628 39.000 -0.092 0.000 1.146 83 F HN 0.246 nan 8.300 nan 0.000 0.447 84 F N 4.510 124.157 119.950 -0.505 0.000 2.493 84 F HA 0.252 4.777 4.527 -0.005 0.000 0.329 84 F C 0.306 175.685 175.800 -0.703 0.000 1.126 84 F CA -0.930 56.878 58.000 -0.319 0.000 0.937 84 F CB 1.345 40.296 39.000 -0.081 0.000 1.146 84 F HN 0.385 nan 8.300 nan 0.000 0.442 85 D N 2.802 123.104 120.400 -0.162 0.000 2.870 85 D HA 0.086 4.726 4.640 -0.001 0.000 0.241 85 D C 0.348 176.608 176.300 -0.066 0.000 1.234 85 D CA 0.081 54.036 54.000 -0.074 0.000 0.844 85 D CB -0.038 40.908 40.800 0.243 0.000 1.051 85 D HN 0.205 nan 8.370 nan 0.000 0.469 86 R N 0.018 120.454 120.500 -0.106 0.000 2.606 86 R HA 0.332 4.671 4.340 -0.001 0.000 0.249 86 R C -0.106 176.184 176.300 -0.017 0.000 1.127 86 R CA -0.843 55.190 56.100 -0.111 0.000 1.133 86 R CB -0.564 29.617 30.300 -0.198 0.000 1.243 86 R HN 0.115 nan 8.270 nan 0.000 0.558 87 D N 1.261 121.676 120.400 0.025 0.000 2.425 87 D HA 0.054 4.694 4.640 -0.001 0.000 0.247 87 D C -1.364 175.012 176.300 0.127 0.000 1.147 87 D CA -1.202 52.844 54.000 0.076 0.000 0.879 87 D CB 0.995 41.851 40.800 0.093 0.000 1.179 87 D HN 0.101 nan 8.370 nan 0.000 0.456 88 P HA -0.086 nan 4.420 nan 0.000 0.221 88 P C 1.003 178.477 177.300 0.289 0.000 1.155 88 P CA 0.529 63.755 63.100 0.210 0.000 0.812 88 P CB 0.346 32.161 31.700 0.192 0.000 0.801 89 E N 0.880 121.216 120.200 0.226 0.000 2.023 89 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 89 E C 2.062 178.798 176.600 0.228 0.000 1.003 89 E CA 1.260 57.802 56.400 0.238 0.000 0.809 89 E CB -1.423 28.404 29.700 0.211 0.000 0.755 89 E HN -0.108 nan 8.360 nan 0.000 0.449 90 V N 0.688 120.722 119.914 0.200 0.000 2.392 90 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 90 V C 2.207 178.346 176.094 0.075 0.000 1.059 90 V CA 1.840 64.248 62.300 0.179 0.000 1.051 90 V CB -0.650 31.300 31.823 0.211 0.000 0.658 90 V HN 0.341 nan 8.190 nan 0.000 0.455 91 F N 0.806 120.680 119.950 -0.126 0.000 2.225 91 F HA -0.280 4.241 4.527 -0.009 0.000 0.302 91 F C 2.516 178.042 175.800 -0.455 0.000 1.068 91 F CA 1.799 59.541 58.000 -0.429 0.000 1.327 91 F CB -0.150 38.528 39.000 -0.536 0.000 1.043 91 F HN 0.012 nan 8.300 nan 0.000 0.506 92 R N -0.751 119.775 120.500 0.044 0.000 2.103 92 R HA -0.244 4.095 4.340 -0.001 0.000 0.242 92 R C 2.238 178.542 176.300 0.006 0.000 1.142 92 R CA 1.998 58.161 56.100 0.105 0.000 0.960 92 R CB -0.925 29.515 30.300 0.233 0.000 0.858 92 R HN 0.394 nan 8.270 nan 0.000 0.439 93 C N -0.755 118.546 119.300 0.002 0.000 2.476 93 C HA -0.010 4.449 4.460 -0.001 0.000 0.278 93 C C 2.630 177.584 174.990 -0.061 0.000 1.274 93 C CA 0.109 59.152 59.018 0.042 0.000 1.713 93 C CB -0.659 27.167 27.740 0.143 0.000 2.039 93 C HN 0.293 nan 8.230 nan 0.000 0.484 94 V N 1.154 120.894 119.914 -0.289 0.000 2.282 94 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 94 V C 2.442 178.341 176.094 -0.325 0.000 1.057 94 V CA 2.068 64.095 62.300 -0.454 0.000 1.032 94 V CB -0.813 30.419 31.823 -0.985 0.000 0.645 94 V HN 0.468 nan 8.190 nan 0.000 0.447 95 L N 0.595 121.494 121.223 -0.541 0.000 2.017 95 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 95 L C 2.207 179.081 176.870 0.006 0.000 1.073 95 L CA 1.882 56.527 54.840 -0.325 0.000 0.745 95 L CB -1.177 40.728 42.059 -0.256 0.000 0.894 95 L HN 0.323 nan 8.230 nan 0.000 0.432 96 N N -1.008 117.717 118.700 0.041 0.000 2.348 96 N HA -0.244 4.496 4.740 -0.001 0.000 0.185 96 N C 1.861 177.454 175.510 0.138 0.000 1.019 96 N CA 1.465 54.585 53.050 0.116 0.000 0.880 96 N CB -0.225 38.344 38.487 0.137 0.000 0.965 96 N HN 0.455 nan 8.380 nan 0.000 0.437 97 F N 0.689 120.627 119.950 -0.020 0.000 2.186 97 F HA -0.145 4.380 4.527 -0.005 0.000 0.299 97 F C 1.701 177.419 175.800 -0.137 0.000 1.090 97 F CA 1.047 58.969 58.000 -0.129 0.000 1.307 97 F CB -0.294 38.545 39.000 -0.269 0.000 1.019 97 F HN -0.063 nan 8.300 nan 0.000 0.489 98 Y N 0.624 120.820 120.300 -0.172 0.000 2.421 98 Y HA -0.060 4.490 4.550 -0.001 0.000 0.292 98 Y C 2.400 178.265 175.900 -0.058 0.000 1.136 98 Y CA 1.150 59.169 58.100 -0.134 0.000 1.255 98 Y CB -0.506 37.950 38.460 -0.007 0.000 0.991 98 Y HN 0.008 nan 8.280 nan 0.000 0.552 99 R N -0.291 120.273 120.500 0.106 0.000 2.040 99 R HA 0.018 4.357 4.340 -0.001 0.000 0.219 99 R C 0.921 177.246 176.300 0.042 0.000 1.216 99 R CA 1.245 57.405 56.100 0.100 0.000 0.952 99 R CB -0.991 29.380 30.300 0.118 0.000 0.833 99 R HN 0.173 nan 8.270 nan 0.000 0.456 100 T N -1.364 113.206 114.554 0.027 0.000 2.899 100 T HA 0.184 4.533 4.350 -0.001 0.000 0.295 100 T C 1.428 176.053 174.700 -0.125 0.000 1.033 100 T CA -0.302 61.794 62.100 -0.006 0.000 1.084 100 T CB 1.530 70.431 68.868 0.054 0.000 0.979 100 T HN 0.373 nan 8.240 nan 0.000 0.532 101 G N 1.088 109.808 108.800 -0.133 0.000 2.462 101 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.220 101 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.220 101 G C 0.411 175.114 174.900 -0.329 0.000 1.121 101 G CA 0.294 45.253 45.100 -0.234 0.000 0.758 101 G HN 0.748 nan 8.290 nan 0.000 0.559 102 K N -0.035 120.257 120.400 -0.180 0.000 2.276 102 K HA 0.462 4.781 4.320 -0.001 0.000 0.283 102 K C -0.917 175.609 176.600 -0.123 0.000 1.044 102 K CA -0.741 55.429 56.287 -0.194 0.000 0.944 102 K CB 2.112 34.420 32.500 -0.320 0.000 1.012 102 K HN 0.081 nan 8.250 nan 0.000 0.472 103 L N 4.190 125.433 121.223 0.033 0.000 2.264 103 L HA 0.215 4.555 4.340 -0.001 0.000 0.289 103 L C -0.790 175.983 176.870 -0.161 0.000 1.044 103 L CA -0.014 54.847 54.840 0.035 0.000 0.807 103 L CB 0.296 42.300 42.059 -0.092 0.000 1.192 103 L HN 0.565 nan 8.230 nan 0.000 0.425 104 H N 3.970 123.106 119.070 0.109 0.000 2.479 104 H HA 0.193 4.748 4.556 -0.001 0.000 0.335 104 H C -1.379 174.003 175.328 0.091 0.000 1.142 104 H CA -0.379 55.717 56.048 0.081 0.000 1.234 104 H CB 1.582 31.370 29.762 0.043 0.000 1.503 104 H HN 0.621 nan 8.280 nan 0.000 0.510 105 Y N 5.036 125.354 120.300 0.030 0.000 2.425 105 Y HA 0.210 4.764 4.550 0.007 0.000 0.347 105 Y C -2.160 173.586 175.900 -0.257 0.000 0.976 105 Y CA -2.960 55.008 58.100 -0.220 0.000 1.190 105 Y CB 0.688 39.069 38.460 -0.132 0.000 1.136 105 Y HN 0.347 nan 8.280 nan 0.000 0.517 106 P HA 0.028 nan 4.420 nan 0.000 0.258 106 P C 0.254 176.767 177.300 -1.311 0.000 1.214 106 P CA 0.316 62.834 63.100 -0.971 0.000 0.872 106 P CB 0.051 31.079 31.700 -1.120 0.000 0.890 107 R N 2.655 122.716 120.500 -0.732 0.000 2.500 107 R HA -0.079 4.261 4.340 -0.001 0.000 0.212 107 R C 0.873 177.023 176.300 -0.250 0.000 1.330 107 R CA 1.207 57.013 56.100 -0.490 0.000 1.262 107 R CB -2.021 28.190 30.300 -0.147 0.000 0.998 107 R HN 0.761 nan 8.270 nan 0.000 0.484 108 Y N -4.002 116.108 120.300 -0.316 0.000 2.784 108 Y HA 0.413 4.968 4.550 0.009 0.000 0.267 108 Y C 0.500 176.324 175.900 -0.126 0.000 1.117 108 Y CA -1.045 56.958 58.100 -0.161 0.000 1.231 108 Y CB 0.103 38.493 38.460 -0.116 0.000 1.441 108 Y HN 0.065 nan 8.280 nan 0.000 0.469 109 E N 1.755 121.640 120.200 -0.525 0.000 2.418 109 E HA 0.005 4.355 4.350 -0.001 0.000 0.261 109 E C -0.272 176.307 176.600 -0.035 0.000 1.070 109 E CA 0.229 56.502 56.400 -0.210 0.000 0.931 109 E CB 1.365 30.850 29.700 -0.359 0.000 0.954 109 E HN 0.493 nan 8.360 nan 0.000 0.439 110 C N 4.782 124.126 119.300 0.074 0.000 2.593 110 C HA 0.109 4.568 4.460 -0.001 0.000 0.409 110 C C 2.280 177.378 174.990 0.179 0.000 1.304 110 C CA -0.877 58.209 59.018 0.115 0.000 2.007 110 C CB -0.853 26.942 27.740 0.092 0.000 2.614 110 C HN 0.683 nan 8.230 nan 0.000 0.585 111 I N 4.340 125.006 120.570 0.159 0.000 2.053 111 I HA -0.172 3.998 4.170 -0.001 0.000 0.236 111 I C 2.708 178.935 176.117 0.182 0.000 1.038 111 I CA 2.416 63.794 61.300 0.129 0.000 1.304 111 I CB -1.638 36.316 38.000 -0.077 0.000 1.023 111 I HN 0.970 nan 8.210 nan 0.000 0.395 112 S N 0.375 116.134 115.700 0.099 0.000 2.372 112 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 112 S C 2.195 176.868 174.600 0.121 0.000 1.044 112 S CA 1.903 60.155 58.200 0.087 0.000 1.050 112 S CB -0.350 62.881 63.200 0.051 0.000 0.901 112 S HN 0.522 nan 8.310 nan 0.000 0.447 113 A N -0.285 122.619 122.820 0.140 0.000 1.948 113 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 113 A C 2.036 179.740 177.584 0.199 0.000 1.177 113 A CA 1.904 54.029 52.037 0.145 0.000 0.636 113 A CB -0.869 18.216 19.000 0.141 0.000 0.815 113 A HN 0.944 nan 8.150 nan 0.000 0.449 114 Y N -0.841 119.513 120.300 0.090 0.000 2.462 114 Y HA 0.132 4.679 4.550 -0.005 0.000 0.253 114 Y C 1.256 177.208 175.900 0.088 0.000 1.095 114 Y CA 0.488 58.647 58.100 0.098 0.000 1.283 114 Y CB 0.412 38.953 38.460 0.134 0.000 1.138 114 Y HN 0.217 nan 8.280 nan 0.000 0.522 115 D N 0.952 121.410 120.400 0.096 0.000 2.103 115 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 115 D C 1.376 177.648 176.300 -0.047 0.000 0.978 115 D CA 1.609 55.593 54.000 -0.026 0.000 0.829 115 D CB -0.369 40.477 40.800 0.077 0.000 0.981 115 D HN 0.372 nan 8.370 nan 0.000 0.464 116 D N 0.884 121.290 120.400 0.010 0.000 2.157 116 D HA -0.165 4.474 4.640 -0.001 0.000 0.191 116 D C 1.968 178.263 176.300 -0.009 0.000 1.004 116 D CA 1.051 55.056 54.000 0.008 0.000 0.854 116 D CB -0.089 40.724 40.800 0.022 0.000 0.936 116 D HN 0.235 nan 8.370 nan 0.000 0.446 117 E N -0.060 120.130 120.200 -0.017 0.000 2.072 117 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 117 E C 2.545 179.168 176.600 0.039 0.000 0.985 117 E CA 0.261 56.664 56.400 0.004 0.000 0.801 117 E CB -0.270 29.481 29.700 0.085 0.000 0.750 117 E HN 0.365 nan 8.360 nan 0.000 0.452 118 L N 0.652 121.803 121.223 -0.120 0.000 2.083 118 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 118 L C 2.562 179.376 176.870 -0.093 0.000 1.083 118 L CA 1.093 55.829 54.840 -0.174 0.000 0.752 118 L CB -0.514 41.313 42.059 -0.386 0.000 0.899 118 L HN 0.068 nan 8.230 nan 0.000 0.433 119 A N -0.285 122.494 122.820 -0.068 0.000 1.933 119 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 119 A C 2.161 179.726 177.584 -0.032 0.000 1.175 119 A CA 1.375 53.385 52.037 -0.046 0.000 0.628 119 A CB -0.758 18.229 19.000 -0.022 0.000 0.814 119 A HN 0.394 nan 8.150 nan 0.000 0.444 120 F N -0.472 119.359 119.950 -0.199 0.000 2.075 120 F HA -0.196 4.333 4.527 0.004 0.000 0.297 120 F C 1.855 177.448 175.800 -0.346 0.000 1.113 120 F CA 1.795 59.610 58.000 -0.308 0.000 1.218 120 F CB -0.291 38.408 39.000 -0.502 0.000 0.984 120 F HN 0.298 nan 8.300 nan 0.000 0.472 121 Y N 0.429 120.727 120.300 -0.004 0.000 2.529 121 Y HA 0.247 4.796 4.550 -0.002 0.000 0.290 121 Y C 1.824 177.617 175.900 -0.177 0.000 1.177 121 Y CA 0.412 58.418 58.100 -0.156 0.000 1.305 121 Y CB -0.470 37.880 38.460 -0.185 0.000 1.047 121 Y HN 0.263 nan 8.280 nan 0.000 0.522 122 G N 0.451 109.213 108.800 -0.063 0.000 2.136 122 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 122 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 122 G C -0.269 174.561 174.900 -0.115 0.000 0.989 122 G CA -0.139 44.913 45.100 -0.080 0.000 0.682 122 G HN 0.217 nan 8.290 nan 0.000 0.522 123 I N 1.099 121.563 120.570 -0.176 0.000 2.359 123 I HA 0.407 4.576 4.170 -0.001 0.000 0.294 123 I C 0.721 176.669 176.117 -0.283 0.000 0.987 123 I CA -0.921 60.187 61.300 -0.320 0.000 1.225 123 I CB 1.424 39.107 38.000 -0.528 0.000 1.366 123 I HN -0.051 nan 8.210 nan 0.000 0.466 124 L N 9.245 130.308 121.223 -0.267 0.000 2.367 124 L HA 0.207 4.547 4.340 -0.001 0.000 0.275 124 L C -1.045 175.680 176.870 -0.241 0.000 1.129 124 L CA -1.186 53.535 54.840 -0.199 0.000 0.839 124 L CB 0.735 42.712 42.059 -0.138 0.000 1.133 124 L HN 0.410 nan 8.230 nan 0.000 0.453 125 P HA -0.241 nan 4.420 nan 0.000 0.222 125 P C 0.221 177.327 177.300 -0.324 0.000 1.147 125 P CA 1.578 64.550 63.100 -0.213 0.000 0.958 125 P CB 0.156 31.821 31.700 -0.059 0.000 0.788 126 E N -0.987 119.085 120.200 -0.212 0.000 3.351 126 E HA 0.291 4.641 4.350 -0.001 0.000 0.220 126 E C 0.487 176.997 176.600 -0.150 0.000 1.150 126 E CA -0.232 56.044 56.400 -0.207 0.000 1.359 126 E CB -0.674 28.960 29.700 -0.110 0.000 1.365 126 E HN 0.226 nan 8.360 nan 0.000 0.434 127 I N 1.092 121.550 120.570 -0.187 0.000 3.735 127 I HA 0.120 4.290 4.170 -0.001 0.000 0.310 127 I C 0.559 176.608 176.117 -0.113 0.000 1.270 127 I CA -0.300 60.926 61.300 -0.123 0.000 1.207 127 I CB -0.127 37.790 38.000 -0.138 0.000 1.013 127 I HN 0.422 nan 8.210 nan 0.000 0.452 128 I N 2.014 122.480 120.570 -0.173 0.000 2.683 128 I HA 0.033 4.202 4.170 -0.001 0.000 0.286 128 I C 1.429 177.494 176.117 -0.086 0.000 1.175 128 I CA 0.031 61.241 61.300 -0.150 0.000 1.429 128 I CB 0.285 38.154 38.000 -0.217 0.000 1.371 128 I HN 0.119 nan 8.210 nan 0.000 0.569 129 G N 3.915 112.664 108.800 -0.086 0.000 2.716 129 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.251 129 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.251 129 G C 0.375 175.269 174.900 -0.009 0.000 1.224 129 G CA -0.314 44.754 45.100 -0.053 0.000 0.891 129 G HN 0.722 nan 8.290 nan 0.000 0.561 130 D N -0.944 119.461 120.400 0.009 0.000 2.218 130 D HA -0.157 4.483 4.640 -0.001 0.000 0.204 130 D C 2.590 178.919 176.300 0.049 0.000 0.976 130 D CA 1.642 55.657 54.000 0.026 0.000 0.853 130 D CB -0.226 40.587 40.800 0.022 0.000 0.939 130 D HN 0.471 nan 8.370 nan 0.000 0.481 131 C N -0.871 118.470 119.300 0.068 0.000 2.425 131 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 131 C C 2.502 177.562 174.990 0.116 0.000 1.280 131 C CA 0.060 59.137 59.018 0.098 0.000 1.744 131 C CB -1.097 26.731 27.740 0.146 0.000 1.989 131 C HN 0.366 nan 8.230 nan 0.000 0.491 132 C N -1.288 118.088 119.300 0.126 0.000 2.964 132 C HA 0.279 4.738 4.460 -0.001 0.000 0.358 132 C C 3.165 178.248 174.990 0.156 0.000 1.289 132 C CA 0.540 59.660 59.018 0.171 0.000 1.856 132 C CB -1.573 26.298 27.740 0.219 0.000 2.488 132 C HN 0.701 nan 8.230 nan 0.000 0.604 133 Y N 0.974 121.327 120.300 0.088 0.000 2.569 133 Y HA -0.113 4.436 4.550 -0.001 0.000 0.293 133 Y C 2.156 178.122 175.900 0.111 0.000 1.144 133 Y CA 1.691 59.846 58.100 0.091 0.000 1.321 133 Y CB -0.655 37.823 38.460 0.031 0.000 0.982 133 Y HN 0.451 nan 8.280 nan 0.000 0.558 134 E N -0.338 119.919 120.200 0.095 0.000 2.028 134 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 134 E C 1.887 178.538 176.600 0.084 0.000 0.984 134 E CA 1.103 57.549 56.400 0.077 0.000 0.800 134 E CB -0.185 29.556 29.700 0.068 0.000 0.758 134 E HN 0.740 nan 8.360 nan 0.000 0.448 135 E N -0.148 120.128 120.200 0.127 0.000 2.285 135 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 135 E C 1.821 178.472 176.600 0.086 0.000 0.997 135 E CA 0.140 56.629 56.400 0.149 0.000 0.845 135 E CB -0.113 29.731 29.700 0.240 0.000 0.782 135 E HN 0.331 nan 8.360 nan 0.000 0.491 136 Y N 1.482 121.708 120.300 -0.124 0.000 2.293 136 Y HA -0.255 4.293 4.550 -0.003 0.000 0.291 136 Y C 2.403 178.178 175.900 -0.209 0.000 1.137 136 Y CA 2.349 60.230 58.100 -0.366 0.000 1.202 136 Y CB 0.056 38.345 38.460 -0.285 0.000 0.990 136 Y HN -0.006 nan 8.280 nan 0.000 0.537 137 K N 0.231 120.597 120.400 -0.056 0.000 1.967 137 K HA -0.179 4.140 4.320 -0.001 0.000 0.212 137 K C 1.646 178.175 176.600 -0.119 0.000 1.044 137 K CA 1.976 58.207 56.287 -0.093 0.000 0.942 137 K CB -1.414 31.081 32.500 -0.008 0.000 0.726 137 K HN 0.397 nan 8.250 nan 0.000 0.440 138 D N 0.095 120.461 120.400 -0.056 0.000 2.389 138 D HA -0.074 4.566 4.640 -0.001 0.000 0.221 138 D C 1.088 177.358 176.300 -0.050 0.000 0.974 138 D CA 1.110 55.087 54.000 -0.038 0.000 0.923 138 D CB 0.023 40.822 40.800 -0.002 0.000 0.892 138 D HN 0.664 nan 8.370 nan 0.000 0.518 139 R N -2.569 117.873 120.500 -0.097 0.000 2.661 139 R HA 0.500 4.839 4.340 -0.001 0.000 0.429 139 R C 0.139 176.325 176.300 -0.189 0.000 1.044 139 R CA -0.527 55.516 56.100 -0.095 0.000 1.065 139 R CB 0.195 30.485 30.300 -0.016 0.000 1.377 139 R HN -0.065 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.246 120.400 -0.256 0.000 2.780 140 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 140 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 140 K CB 0.000 32.151 32.500 -0.581 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543