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 3bsz_1_B DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.600 176.600 0.000 0.000 1.382 7 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 7 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 8 S N -0.981 114.716 115.700 -0.004 0.000 4.116 8 S HA -0.158 4.312 4.470 -0.000 0.000 0.623 8 S C -0.711 173.883 174.600 -0.009 0.000 1.933 8 S CA 1.379 59.577 58.200 -0.003 0.000 4.224 8 S CB -1.331 61.875 63.200 0.009 0.000 0.208 8 S HN 0.470 nan 8.310 nan 0.000 0.527 9 K N 1.100 121.501 120.400 0.002 0.000 2.328 9 K HA 0.560 4.880 4.320 -0.000 0.000 0.246 9 K C -0.652 175.956 176.600 0.013 0.000 0.955 9 K CA -0.617 55.668 56.287 -0.002 0.000 0.817 9 K CB 1.396 33.895 32.500 -0.000 0.000 1.208 9 K HN 0.793 nan 8.250 nan 0.000 0.432 10 C N 3.281 122.583 119.300 0.003 0.000 2.555 10 C HA 0.174 4.634 4.460 -0.000 0.000 0.385 10 C C -0.254 174.753 174.990 0.028 0.000 1.296 10 C CA -1.220 57.803 59.018 0.009 0.000 1.757 10 C CB -0.419 27.322 27.740 0.001 0.000 2.445 10 C HN 0.629 nan 8.230 nan 0.000 0.571 11 P HA -0.117 nan 4.420 nan 0.000 0.213 11 P C 0.288 177.654 177.300 0.110 0.000 1.170 11 P CA 1.265 64.456 63.100 0.151 0.000 0.898 11 P CB 0.239 32.114 31.700 0.291 0.000 0.787 12 L N 0.510 121.634 121.223 -0.165 0.000 2.329 12 L HA 0.567 4.906 4.340 -0.000 0.000 0.279 12 L C -0.411 176.379 176.870 -0.133 0.000 1.014 12 L CA -1.013 53.709 54.840 -0.197 0.000 0.814 12 L CB 1.295 42.928 42.059 -0.710 0.000 1.257 12 L HN 0.019 nan 8.230 nan 0.000 0.424 13 M N 3.908 123.475 119.600 -0.055 0.000 2.520 13 M HA 0.784 5.264 4.480 -0.000 0.000 0.283 13 M C -1.751 174.518 176.300 -0.052 0.000 1.237 13 M CA -0.868 54.401 55.300 -0.052 0.000 0.885 13 M CB 2.038 34.624 32.600 -0.024 0.000 1.727 13 M HN 0.248 nan 8.290 nan 0.000 0.468 14 V N 1.125 120.998 119.914 -0.068 0.000 2.864 14 V HA 0.708 4.827 4.120 -0.000 0.000 0.314 14 V C -0.720 175.320 176.094 -0.091 0.000 1.073 14 V CA -0.643 61.608 62.300 -0.082 0.000 0.956 14 V CB 2.165 33.926 31.823 -0.104 0.000 1.023 14 V HN 0.862 nan 8.190 nan 0.000 0.435 15 K N 1.916 122.259 120.400 -0.096 0.000 2.513 15 K HA 0.756 5.075 4.320 -0.000 0.000 0.251 15 K C -2.133 174.392 176.600 -0.126 0.000 0.939 15 K CA -0.430 55.797 56.287 -0.100 0.000 0.793 15 K CB 2.368 34.825 32.500 -0.072 0.000 1.241 15 K HN 0.475 nan 8.250 nan 0.000 0.431 16 V N 5.283 125.100 119.914 -0.161 0.000 2.531 16 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 16 V C -0.833 175.138 176.094 -0.205 0.000 1.034 16 V CA -0.963 61.211 62.300 -0.211 0.000 0.865 16 V CB 1.609 33.250 31.823 -0.303 0.000 0.995 16 V HN 0.611 nan 8.190 nan 0.000 0.424 17 L N 3.507 124.629 121.223 -0.168 0.000 2.346 17 L HA 0.538 4.878 4.340 -0.000 0.000 0.274 17 L C 0.048 176.845 176.870 -0.121 0.000 1.007 17 L CA -0.171 54.596 54.840 -0.122 0.000 0.818 17 L CB 1.869 43.896 42.059 -0.053 0.000 1.284 17 L HN 0.672 nan 8.230 nan 0.000 0.424 18 D N 2.330 122.686 120.400 -0.073 0.000 2.453 18 D HA 0.203 4.843 4.640 -0.000 0.000 0.223 18 D C 0.946 177.335 176.300 0.148 0.000 1.183 18 D CA -0.082 53.939 54.000 0.034 0.000 0.933 18 D CB 1.440 42.328 40.800 0.147 0.000 1.038 18 D HN 0.648 nan 8.370 nan 0.000 0.513 19 A N 3.600 126.524 122.820 0.173 0.000 1.948 19 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 19 A C 2.270 179.972 177.584 0.197 0.000 1.177 19 A CA 1.173 53.312 52.037 0.170 0.000 0.636 19 A CB -0.407 18.701 19.000 0.181 0.000 0.815 19 A HN 0.501 nan 8.150 nan 0.000 0.449 20 V N -0.334 119.764 119.914 0.307 0.000 2.261 20 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 20 V C 2.454 178.651 176.094 0.171 0.000 1.047 20 V CA 2.409 64.851 62.300 0.237 0.000 1.015 20 V CB -0.544 31.443 31.823 0.273 0.000 0.642 20 V HN 0.601 nan 8.190 nan 0.000 0.446 21 R N -0.460 120.157 120.500 0.195 0.000 2.334 21 R HA 0.266 4.606 4.340 -0.000 0.000 0.216 21 R C 1.250 177.608 176.300 0.097 0.000 0.905 21 R CA 0.598 56.778 56.100 0.133 0.000 1.064 21 R CB 0.243 30.630 30.300 0.145 0.000 1.046 21 R HN 0.564 nan 8.270 nan 0.000 0.508 22 G N 1.901 110.757 108.800 0.094 0.000 2.350 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.298 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.298 22 G C -0.292 174.640 174.900 0.053 0.000 1.037 22 G CA 0.623 45.761 45.100 0.063 0.000 1.074 22 G HN 0.405 nan 8.290 nan 0.000 0.511 23 S N -1.687 114.048 115.700 0.058 0.000 2.588 23 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 23 S C -3.209 171.408 174.600 0.028 0.000 1.157 23 S CA -1.492 56.735 58.200 0.045 0.000 0.824 23 S CB 2.763 66.000 63.200 0.062 0.000 1.126 23 S HN 0.125 nan 8.310 nan 0.000 0.464 24 P HA 0.496 nan 4.420 nan 0.000 0.274 24 P C -1.120 176.150 177.300 -0.050 0.000 1.237 24 P CA -0.352 62.723 63.100 -0.041 0.000 0.793 24 P CB 0.378 32.051 31.700 -0.045 0.000 0.977 25 A N 3.126 125.840 122.820 -0.177 0.000 2.269 25 A HA 0.548 4.868 4.320 -0.000 0.000 0.302 25 A C 0.225 177.669 177.584 -0.233 0.000 1.266 25 A CA -0.587 51.256 52.037 -0.324 0.000 0.894 25 A CB -0.722 17.689 19.000 -0.982 0.000 1.147 25 A HN 0.655 nan 8.150 nan 0.000 0.537 26 I N 0.408 120.956 120.570 -0.036 0.000 2.676 26 I HA 0.639 4.809 4.170 -0.000 0.000 0.309 26 I C 0.397 176.506 176.117 -0.012 0.000 0.990 26 I CA -0.624 60.652 61.300 -0.040 0.000 1.168 26 I CB 1.389 39.387 38.000 -0.002 0.000 1.343 26 I HN 0.699 nan 8.210 nan 0.000 0.482 27 N N 2.553 121.222 118.700 -0.052 0.000 2.740 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 27 N C -1.291 174.187 175.510 -0.054 0.000 1.062 27 N CA 0.788 53.812 53.050 -0.043 0.000 0.704 27 N CB -0.971 37.515 38.487 -0.003 0.000 0.968 27 N HN 0.496 nan 8.380 nan 0.000 0.547 28 V N 0.569 120.403 119.914 -0.133 0.000 2.407 28 V HA 0.714 4.834 4.120 -0.000 0.000 0.278 28 V C 1.107 177.089 176.094 -0.187 0.000 1.037 28 V CA -0.464 61.727 62.300 -0.181 0.000 0.900 28 V CB 1.127 32.737 31.823 -0.355 0.000 0.983 28 V HN 0.462 nan 8.190 nan 0.000 0.459 29 A N 5.383 128.105 122.820 -0.163 0.000 2.445 29 A HA 0.602 4.922 4.320 -0.000 0.000 0.242 29 A C -0.253 177.150 177.584 -0.301 0.000 1.075 29 A CA -0.073 51.828 52.037 -0.226 0.000 0.777 29 A CB 0.329 19.228 19.000 -0.168 0.000 1.013 29 A HN 0.817 nan 8.150 nan 0.000 0.493 30 V N 3.100 122.752 119.914 -0.438 0.000 2.841 30 V HA 0.491 4.610 4.120 -0.000 0.000 0.310 30 V C -0.826 174.921 176.094 -0.579 0.000 1.090 30 V CA -0.718 61.347 62.300 -0.391 0.000 0.930 30 V CB 1.936 33.599 31.823 -0.267 0.000 1.014 30 V HN 0.946 nan 8.190 nan 0.000 0.425 31 H N 2.031 120.974 119.070 -0.211 0.000 2.782 31 H HA 0.638 5.194 4.556 -0.000 0.000 0.347 31 H C -1.212 173.806 175.328 -0.516 0.000 1.038 31 H CA -0.377 55.509 56.048 -0.270 0.000 1.255 31 H CB 2.328 31.948 29.762 -0.236 0.000 1.623 31 H HN 0.478 nan 8.280 nan 0.000 0.525 32 V N 5.018 124.856 119.914 -0.127 0.000 2.459 32 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 32 V C -0.132 176.106 176.094 0.240 0.000 1.029 32 V CA -0.615 61.641 62.300 -0.073 0.000 0.874 32 V CB 1.243 33.178 31.823 0.188 0.000 0.985 32 V HN 0.533 nan 8.190 nan 0.000 0.438 33 F N 2.269 122.298 119.950 0.132 0.000 2.631 33 F HA 0.720 5.247 4.527 -0.000 0.000 0.328 33 F C 0.165 175.938 175.800 -0.044 0.000 1.067 33 F CA -1.303 56.775 58.000 0.130 0.000 0.969 33 F CB 2.405 41.468 39.000 0.105 0.000 1.332 33 F HN 0.330 nan 8.300 nan 0.000 0.490 34 R N 1.880 122.441 120.500 0.102 0.000 2.476 34 R HA 0.254 4.594 4.340 -0.000 0.000 0.305 34 R C -1.023 175.196 176.300 -0.136 0.000 0.965 34 R CA -0.827 55.034 56.100 -0.399 0.000 0.867 34 R CB 1.776 31.725 30.300 -0.585 0.000 1.176 34 R HN 0.700 nan 8.270 nan 0.000 0.447 35 K N 3.254 123.572 120.400 -0.137 0.000 2.430 35 K HA 0.095 4.414 4.320 -0.000 0.000 0.280 35 K C -0.623 175.930 176.600 -0.078 0.000 1.063 35 K CA 0.176 56.490 56.287 0.044 0.000 1.071 35 K CB 0.591 33.116 32.500 0.042 0.000 0.899 35 K HN 0.628 nan 8.250 nan 0.000 0.473 36 A N 3.780 126.569 122.820 -0.053 0.000 2.264 36 A HA 0.495 4.814 4.320 -0.000 0.000 0.304 36 A C 1.188 178.731 177.584 -0.067 0.000 1.100 36 A CA 0.131 52.128 52.037 -0.066 0.000 0.839 36 A CB 0.810 19.776 19.000 -0.057 0.000 1.121 36 A HN 0.931 nan 8.150 nan 0.000 0.496 37 A N 0.085 122.871 122.820 -0.055 0.000 1.997 37 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 37 A C 1.487 179.039 177.584 -0.054 0.000 1.172 37 A CA 2.373 54.382 52.037 -0.048 0.000 0.645 37 A CB -0.664 18.315 19.000 -0.036 0.000 0.813 37 A HN 0.838 nan 8.150 nan 0.000 0.454 38 D N -1.878 118.483 120.400 -0.066 0.000 2.191 38 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 38 D C 0.857 177.101 176.300 -0.094 0.000 1.006 38 D CA 1.630 55.585 54.000 -0.076 0.000 0.910 38 D CB -0.090 40.660 40.800 -0.083 0.000 1.031 38 D HN 0.543 nan 8.370 nan 0.000 0.447 39 D N -1.596 118.724 120.400 -0.134 0.000 3.691 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.377 39 D C -1.056 175.053 176.300 -0.318 0.000 0.761 39 D CA 0.206 54.101 54.000 -0.175 0.000 0.869 39 D CB 0.001 40.714 40.800 -0.145 0.000 1.713 39 D HN 0.203 nan 8.370 nan 0.000 0.229 40 T N -2.424 111.928 114.554 -0.336 0.000 2.924 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.291 40 T C -0.434 174.023 174.700 -0.404 0.000 1.045 40 T CA -0.808 60.968 62.100 -0.539 0.000 1.015 40 T CB 0.967 69.604 68.868 -0.385 0.000 1.103 40 T HN 0.070 nan 8.240 nan 0.000 0.496 41 W N 3.063 124.317 121.300 -0.076 0.000 2.510 41 W HA 0.254 4.914 4.660 -0.000 0.000 0.388 41 W C 0.388 176.778 176.519 -0.215 0.000 1.092 41 W CA -0.946 56.354 57.345 -0.075 0.000 1.562 41 W CB -0.991 28.534 29.460 0.109 0.000 1.603 41 W HN 0.833 nan 8.180 nan 0.000 0.396 42 E N 2.915 123.123 120.200 0.014 0.000 2.324 42 E HA 0.204 4.553 4.350 -0.000 0.000 0.271 42 E C -2.256 174.351 176.600 0.011 0.000 1.028 42 E CA -2.024 54.350 56.400 -0.044 0.000 0.890 42 E CB 0.163 29.859 29.700 -0.007 0.000 1.004 42 E HN 0.027 nan 8.360 nan 0.000 0.431 43 P HA -0.158 nan 4.420 nan 0.000 0.261 43 P C -1.027 176.447 177.300 0.290 0.000 1.165 43 P CA 0.582 63.706 63.100 0.040 0.000 0.759 43 P CB 0.174 31.837 31.700 -0.062 0.000 0.772 44 F N 3.266 123.382 119.950 0.276 0.000 2.699 44 F HA 0.574 5.100 4.527 -0.000 0.000 0.295 44 F C 0.208 176.119 175.800 0.186 0.000 1.052 44 F CA 0.609 58.745 58.000 0.228 0.000 1.239 44 F CB 0.587 39.767 39.000 0.301 0.000 1.018 44 F HN 0.399 nan 8.300 nan 0.000 0.627 45 A N -0.303 122.656 122.820 0.232 0.000 2.569 45 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 45 A C -1.033 176.662 177.584 0.186 0.000 1.032 45 A CA 0.031 52.109 52.037 0.069 0.000 0.669 45 A CB 0.291 19.249 19.000 -0.070 0.000 1.290 45 A HN 0.521 nan 8.150 nan 0.000 0.422 46 S N -0.406 115.353 115.700 0.097 0.000 2.671 46 S HA 1.019 5.489 4.470 -0.000 0.000 0.277 46 S C -0.064 174.481 174.600 -0.090 0.000 1.165 46 S CA 0.379 58.610 58.200 0.051 0.000 0.822 46 S CB 1.263 64.626 63.200 0.273 0.000 1.150 46 S HN 2.842 nan 8.310 nan 0.000 0.479 47 G N 0.206 108.886 108.800 -0.200 0.000 2.317 47 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 47 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 47 G C -2.377 172.405 174.900 -0.197 0.000 1.287 47 G CA -0.897 44.104 45.100 -0.165 0.000 0.850 47 G HN 0.759 nan 8.290 nan 0.000 0.515 48 K N 0.044 120.345 120.400 -0.165 0.000 2.426 48 K HA 0.607 4.926 4.320 -0.000 0.000 0.251 48 K C -0.328 176.174 176.600 -0.162 0.000 0.941 48 K CA -0.707 55.486 56.287 -0.156 0.000 0.808 48 K CB 2.209 34.641 32.500 -0.113 0.000 1.265 48 K HN 0.801 nan 8.250 nan 0.000 0.432 49 T N -0.801 113.657 114.554 -0.160 0.000 2.799 49 T HA 0.058 4.408 4.350 -0.000 0.000 0.296 49 T C 0.578 175.201 174.700 -0.129 0.000 0.947 49 T CA -0.461 61.544 62.100 -0.159 0.000 1.141 49 T CB 0.892 69.650 68.868 -0.183 0.000 0.891 49 T HN 0.463 nan 8.240 nan 0.000 0.533 50 S N 2.182 117.803 115.700 -0.132 0.000 2.596 50 S HA 0.080 4.549 4.470 -0.000 0.000 0.260 50 S C 1.348 175.908 174.600 -0.068 0.000 1.336 50 S CA -0.354 57.785 58.200 -0.102 0.000 0.993 50 S CB 0.320 63.454 63.200 -0.109 0.000 0.923 50 S HN 0.813 nan 8.310 nan 0.000 0.567 51 E N 1.396 121.570 120.200 -0.043 0.000 2.273 51 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 51 E C 1.936 178.520 176.600 -0.026 0.000 1.002 51 E CA 1.505 57.889 56.400 -0.027 0.000 0.828 51 E CB -0.215 29.477 29.700 -0.013 0.000 0.747 51 E HN 0.543 nan 8.360 nan 0.000 0.491 52 S N -1.023 114.661 115.700 -0.027 0.000 2.555 52 S HA 0.080 4.550 4.470 -0.000 0.000 0.230 52 S C 1.480 176.055 174.600 -0.041 0.000 0.978 52 S CA 0.618 58.805 58.200 -0.021 0.000 0.934 52 S CB 0.105 63.303 63.200 -0.003 0.000 0.766 52 S HN 0.503 nan 8.310 nan 0.000 0.533 53 G N 2.108 110.870 108.800 -0.063 0.000 2.143 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 53 G C -0.146 174.690 174.900 -0.106 0.000 0.991 53 G CA 0.528 45.571 45.100 -0.095 0.000 0.689 53 G HN 0.655 nan 8.290 nan 0.000 0.522 54 E N -1.315 118.831 120.200 -0.091 0.000 2.428 54 E HA 0.817 5.167 4.350 -0.000 0.000 0.259 54 E C -0.718 175.810 176.600 -0.120 0.000 0.930 54 E CA -1.397 54.949 56.400 -0.089 0.000 0.823 54 E CB 1.835 31.508 29.700 -0.044 0.000 1.403 54 E HN 0.400 nan 8.360 nan 0.000 0.415 55 L N 2.404 123.558 121.223 -0.115 0.000 2.514 55 L HA 0.282 4.622 4.340 -0.000 0.000 0.257 55 L C -1.128 175.676 176.870 -0.109 0.000 1.101 55 L CA -0.715 54.026 54.840 -0.164 0.000 0.911 55 L CB 0.600 42.563 42.059 -0.160 0.000 1.162 55 L HN 0.694 nan 8.230 nan 0.000 0.477 56 H N 1.750 120.778 119.070 -0.070 0.000 2.547 56 H HA 0.610 5.166 4.556 -0.000 0.000 0.362 56 H C 0.824 176.114 175.328 -0.065 0.000 1.181 56 H CA -0.256 55.754 56.048 -0.062 0.000 1.376 56 H CB 1.232 30.964 29.762 -0.049 0.000 1.488 56 H HN 0.584 nan 8.280 nan 0.000 0.583 57 G N 1.440 110.360 108.800 0.200 0.000 2.256 57 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.272 57 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.272 57 G C 0.484 175.381 174.900 -0.006 0.000 1.076 57 G CA 0.416 45.583 45.100 0.113 0.000 0.882 57 G HN 0.657 nan 8.290 nan 0.000 0.497 58 L N -0.947 120.242 121.223 -0.056 0.000 1.913 58 L HA 0.122 4.462 4.340 -0.000 0.000 0.217 58 L C 2.048 178.844 176.870 -0.123 0.000 1.086 58 L CA 2.316 57.093 54.840 -0.104 0.000 0.772 58 L CB -0.456 41.518 42.059 -0.141 0.000 0.887 58 L HN 0.493 nan 8.230 nan 0.000 0.432 59 T N -2.045 112.417 114.554 -0.154 0.000 2.927 59 T HA 0.361 4.711 4.350 -0.000 0.000 0.286 59 T C -0.111 174.562 174.700 -0.045 0.000 1.040 59 T CA -0.293 61.729 62.100 -0.129 0.000 1.010 59 T CB 1.383 70.202 68.868 -0.081 0.000 1.177 59 T HN 0.435 nan 8.240 nan 0.000 0.546 60 T N -0.393 114.173 114.554 0.019 0.000 2.788 60 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 60 T C 0.953 175.731 174.700 0.131 0.000 0.984 60 T CA -0.371 61.764 62.100 0.057 0.000 0.972 60 T CB 0.469 69.368 68.868 0.052 0.000 1.039 60 T HN 0.754 nan 8.240 nan 0.000 0.530 61 E N 0.085 120.356 120.200 0.119 0.000 2.382 61 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 61 E C 0.865 177.563 176.600 0.164 0.000 1.125 61 E CA 0.275 56.768 56.400 0.155 0.000 0.929 61 E CB -0.346 29.417 29.700 0.104 0.000 1.053 61 E HN 0.912 nan 8.360 nan 0.000 0.475 62 E N 0.115 120.424 120.200 0.182 0.000 2.629 62 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 62 E C 1.210 177.929 176.600 0.198 0.000 0.977 62 E CA -0.096 56.400 56.400 0.159 0.000 1.663 62 E CB -0.519 29.244 29.700 0.106 0.000 2.258 62 E HN 0.194 nan 8.360 nan 0.000 1.079 63 E N 1.013 121.353 120.200 0.233 0.000 2.150 63 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 63 E C 0.439 177.343 176.600 0.508 0.000 0.985 63 E CA 0.591 57.162 56.400 0.285 0.000 0.814 63 E CB -0.172 29.649 29.700 0.201 0.000 0.752 63 E HN 0.087 nan 8.360 nan 0.000 0.466 64 F N 3.663 123.818 119.950 0.341 0.000 2.626 64 F HA 0.020 4.547 4.527 -0.000 0.000 0.368 64 F C 0.791 176.671 175.800 0.133 0.000 1.227 64 F CA -1.201 56.977 58.000 0.297 0.000 1.302 64 F CB -0.965 38.114 39.000 0.132 0.000 1.733 64 F HN -0.263 nan 8.300 nan 0.000 0.672 65 V N 1.302 121.340 119.914 0.207 0.000 4.057 65 V HA -0.006 4.114 4.120 -0.000 0.000 0.274 65 V C 0.506 176.555 176.094 -0.075 0.000 0.953 65 V CA -0.320 62.018 62.300 0.064 0.000 0.963 65 V CB 0.003 31.886 31.823 0.100 0.000 1.208 65 V HN 0.556 nan 8.190 nan 0.000 0.436 66 E N 0.084 120.264 120.200 -0.033 0.000 2.134 66 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 66 E C -0.196 176.385 176.600 -0.032 0.000 0.959 66 E CA 0.205 56.574 56.400 -0.051 0.000 0.783 66 E CB 0.778 30.459 29.700 -0.031 0.000 1.095 66 E HN 1.317 nan 8.360 nan 0.000 0.399 67 G N 3.406 112.199 108.800 -0.011 0.000 2.324 67 G HA2 0.137 4.097 3.960 -0.000 0.000 0.293 67 G HA3 0.137 4.097 3.960 -0.000 0.000 0.293 67 G C -1.305 173.482 174.900 -0.188 0.000 1.297 67 G CA -0.905 44.119 45.100 -0.128 0.000 0.853 67 G HN 0.398 nan 8.290 nan 0.000 0.535 68 I N 0.547 120.927 120.570 -0.318 0.000 2.474 68 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 68 I C -0.431 175.288 176.117 -0.664 0.000 1.048 68 I CA -0.494 60.620 61.300 -0.310 0.000 1.383 68 I CB 0.236 38.134 38.000 -0.169 0.000 1.412 68 I HN 0.412 nan 8.210 nan 0.000 0.531 69 Y N 4.157 124.112 120.300 -0.575 0.000 2.545 69 Y HA 0.512 5.062 4.550 -0.000 0.000 0.348 69 Y C 0.166 175.595 175.900 -0.786 0.000 1.002 69 Y CA -0.938 56.750 58.100 -0.686 0.000 1.039 69 Y CB 2.016 39.987 38.460 -0.814 0.000 1.271 69 Y HN 0.388 nan 8.280 nan 0.000 0.467 70 K N 1.926 122.071 120.400 -0.425 0.000 2.541 70 K HA 0.672 4.992 4.320 -0.000 0.000 0.250 70 K C -2.178 174.172 176.600 -0.418 0.000 0.950 70 K CA -0.554 55.447 56.287 -0.477 0.000 0.805 70 K CB 1.467 33.529 32.500 -0.731 0.000 1.166 70 K HN 0.532 nan 8.250 nan 0.000 0.430 71 V N 3.556 123.324 119.914 -0.244 0.000 2.370 71 V HA 0.268 4.387 4.120 -0.000 0.000 0.283 71 V C -0.311 175.634 176.094 -0.248 0.000 1.023 71 V CA -0.710 61.467 62.300 -0.205 0.000 0.857 71 V CB 1.177 32.992 31.823 -0.012 0.000 0.985 71 V HN 0.802 nan 8.190 nan 0.000 0.443 72 E N 4.454 124.450 120.200 -0.340 0.000 2.063 72 E HA 0.475 4.825 4.350 -0.000 0.000 0.265 72 E C -1.114 175.377 176.600 -0.182 0.000 0.919 72 E CA -0.682 55.564 56.400 -0.257 0.000 0.756 72 E CB 0.851 30.322 29.700 -0.381 0.000 1.120 72 E HN 0.595 nan 8.360 nan 0.000 0.414 73 I N 4.059 124.530 120.570 -0.166 0.000 2.312 73 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 73 I C 0.439 176.474 176.117 -0.137 0.000 1.031 73 I CA -0.261 60.919 61.300 -0.200 0.000 1.293 73 I CB 1.131 38.962 38.000 -0.281 0.000 1.403 73 I HN 0.454 nan 8.210 nan 0.000 0.484 74 D N 4.810 125.143 120.400 -0.112 0.000 2.745 74 D HA -0.054 4.586 4.640 -0.000 0.000 0.229 74 D C 1.597 177.860 176.300 -0.062 0.000 1.088 74 D CA 0.195 54.176 54.000 -0.032 0.000 1.054 74 D CB 0.237 41.034 40.800 -0.006 0.000 1.132 74 D HN 0.709 nan 8.370 nan 0.000 0.464 75 T N -1.293 113.193 114.554 -0.113 0.000 2.897 75 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 75 T C 1.717 176.420 174.700 0.004 0.000 1.084 75 T CA 0.956 62.951 62.100 -0.175 0.000 1.123 75 T CB 0.088 68.820 68.868 -0.226 0.000 0.865 75 T HN 0.223 nan 8.240 nan 0.000 0.496 76 K N 1.363 121.815 120.400 0.086 0.000 1.965 76 K HA -0.155 4.164 4.320 -0.000 0.000 0.220 76 K C 2.823 179.524 176.600 0.167 0.000 1.046 76 K CA 1.937 58.315 56.287 0.152 0.000 0.974 76 K CB -0.556 32.021 32.500 0.128 0.000 0.738 76 K HN 0.555 nan 8.250 nan 0.000 0.444 77 S N 0.098 115.872 115.700 0.123 0.000 2.392 77 S HA -0.268 4.202 4.470 -0.000 0.000 0.232 77 S C 1.992 176.672 174.600 0.133 0.000 1.041 77 S CA 1.566 59.833 58.200 0.112 0.000 1.026 77 S CB -0.953 62.297 63.200 0.083 0.000 0.845 77 S HN 0.480 nan 8.310 nan 0.000 0.465 78 Y N 1.397 121.691 120.300 -0.010 0.000 2.006 78 Y HA -0.212 4.337 4.550 -0.000 0.000 0.266 78 Y C 2.244 178.212 175.900 0.114 0.000 1.133 78 Y CA 1.505 59.572 58.100 -0.055 0.000 1.098 78 Y CB -1.094 37.205 38.460 -0.268 0.000 0.969 78 Y HN 0.289 nan 8.280 nan 0.000 0.482 79 W N 0.752 122.062 121.300 0.018 0.000 2.302 79 W HA -0.336 4.324 4.660 -0.000 0.000 0.320 79 W C 2.766 179.233 176.519 -0.087 0.000 1.241 79 W CA 1.386 58.687 57.345 -0.073 0.000 1.264 79 W CB -0.417 29.088 29.460 0.076 0.000 1.154 79 W HN 0.078 nan 8.180 nan 0.000 0.483 80 K N 0.359 120.916 120.400 0.262 0.000 2.059 80 K HA -0.284 4.035 4.320 -0.000 0.000 0.212 80 K C 2.102 178.744 176.600 0.070 0.000 1.050 80 K CA 1.993 58.360 56.287 0.134 0.000 0.927 80 K CB -0.540 32.029 32.500 0.116 0.000 0.714 80 K HN 0.125 nan 8.250 nan 0.000 0.447 81 A N 1.167 124.010 122.820 0.038 0.000 1.927 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 81 A C 1.596 179.167 177.584 -0.023 0.000 1.185 81 A CA 1.650 53.681 52.037 -0.009 0.000 0.639 81 A CB -0.726 18.243 19.000 -0.052 0.000 0.820 81 A HN 0.387 nan 8.150 nan 0.000 0.451 82 L N -0.989 120.214 121.223 -0.033 0.000 2.862 82 L HA 0.349 4.689 4.340 -0.000 0.000 0.240 82 L C 1.336 178.205 176.870 -0.001 0.000 1.283 82 L CA 0.156 54.984 54.840 -0.020 0.000 1.117 82 L CB -1.399 40.653 42.059 -0.012 0.000 1.444 82 L HN 0.483 nan 8.230 nan 0.000 0.456 83 G N 1.159 109.964 108.800 0.008 0.000 2.269 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.277 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.277 83 G C 0.200 175.103 174.900 0.004 0.000 1.008 83 G CA 0.426 45.532 45.100 0.009 0.000 0.774 83 G HN 0.510 nan 8.290 nan 0.000 0.511 84 I N 0.796 121.370 120.570 0.005 0.000 2.406 84 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 84 I C 0.163 176.294 176.117 0.023 0.000 0.999 84 I CA -0.642 60.640 61.300 -0.030 0.000 1.124 84 I CB 2.007 39.901 38.000 -0.176 0.000 1.289 84 I HN -0.007 nan 8.210 nan 0.000 0.441 85 S N 8.175 123.903 115.700 0.047 0.000 2.422 85 S HA 0.293 4.763 4.470 -0.000 0.000 0.283 85 S C -2.050 172.596 174.600 0.076 0.000 1.163 85 S CA -0.926 57.325 58.200 0.085 0.000 1.054 85 S CB 0.288 63.549 63.200 0.102 0.000 0.967 85 S HN 0.446 nan 8.310 nan 0.000 0.499 86 P HA 0.301 nan 4.420 nan 0.000 0.280 86 P C 0.479 177.712 177.300 -0.112 0.000 1.272 86 P CA -0.715 62.368 63.100 -0.028 0.000 0.819 86 P CB 0.779 32.687 31.700 0.346 0.000 1.122 87 F N 0.940 120.609 119.950 -0.469 0.000 2.092 87 F HA 0.041 4.567 4.527 -0.000 0.000 0.286 87 F C 0.882 176.600 175.800 -0.137 0.000 1.116 87 F CA 0.924 58.683 58.000 -0.402 0.000 1.185 87 F CB -1.278 37.332 39.000 -0.650 0.000 1.034 87 F HN 0.257 nan 8.300 nan 0.000 0.479 88 H N 1.700 120.715 119.070 -0.092 0.000 2.964 88 H HA 0.087 4.642 4.556 -0.000 0.000 0.328 88 H C 1.155 176.412 175.328 -0.118 0.000 1.030 88 H CA 0.222 56.179 56.048 -0.151 0.000 1.445 88 H CB 0.079 29.916 29.762 0.125 0.000 1.449 88 H HN 0.244 nan 8.280 nan 0.000 0.581 89 E N 2.834 122.984 120.200 -0.083 0.000 2.472 89 E HA -0.073 4.277 4.350 -0.000 0.000 0.200 89 E C 0.268 176.954 176.600 0.144 0.000 1.046 89 E CA 0.798 57.206 56.400 0.014 0.000 0.871 89 E CB -0.150 29.561 29.700 0.018 0.000 0.806 89 E HN 0.892 nan 8.360 nan 0.000 0.533 90 H N -3.830 115.278 119.070 0.064 0.000 2.885 90 H HA 0.346 4.902 4.556 -0.000 0.000 0.243 90 H C -1.786 173.504 175.328 -0.064 0.000 1.369 90 H CA -0.503 55.535 56.048 -0.018 0.000 1.353 90 H CB 0.020 29.773 29.762 -0.015 0.000 1.815 90 H HN -0.087 nan 8.280 nan 0.000 0.444 91 A N 1.937 124.700 122.820 -0.095 0.000 2.330 91 A HA 0.553 4.872 4.320 -0.000 0.000 0.313 91 A C -0.215 177.300 177.584 -0.116 0.000 1.124 91 A CA -0.483 51.352 52.037 -0.336 0.000 0.774 91 A CB 1.476 19.798 19.000 -1.130 0.000 1.198 91 A HN 0.685 nan 8.150 nan 0.000 0.465 92 E N 1.306 121.514 120.200 0.013 0.000 2.299 92 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 92 E C -1.331 175.286 176.600 0.027 0.000 0.911 92 E CA -0.893 55.499 56.400 -0.013 0.000 0.789 92 E CB 1.651 31.332 29.700 -0.032 0.000 1.246 92 E HN 0.646 nan 8.360 nan 0.000 0.427 93 V N -0.420 119.508 119.914 0.023 0.000 2.482 93 V HA 0.494 4.613 4.120 -0.000 0.000 0.295 93 V C -0.314 175.868 176.094 0.147 0.000 1.026 93 V CA -1.021 61.370 62.300 0.151 0.000 0.856 93 V CB 1.262 33.220 31.823 0.225 0.000 1.001 93 V HN 0.501 nan 8.190 nan 0.000 0.424 94 V N 6.475 126.455 119.914 0.111 0.000 2.417 94 V HA 0.800 4.919 4.120 -0.000 0.000 0.291 94 V C -0.316 175.851 176.094 0.122 0.000 1.024 94 V CA -0.267 62.002 62.300 -0.052 0.000 0.861 94 V CB 0.994 32.764 31.823 -0.087 0.000 0.985 94 V HN 0.921 nan 8.190 nan 0.000 0.436 95 F N 1.193 121.160 119.950 0.029 0.000 2.789 95 F HA 0.835 5.362 4.527 -0.000 0.000 0.319 95 F C -0.377 175.455 175.800 0.053 0.000 1.168 95 F CA -1.057 56.974 58.000 0.051 0.000 0.934 95 F CB 1.511 40.553 39.000 0.070 0.000 1.375 95 F HN 0.203 nan 8.300 nan 0.000 0.480 96 T N 1.333 116.056 114.554 0.281 0.000 2.779 96 T HA 0.811 5.161 4.350 -0.000 0.000 0.280 96 T C -0.325 174.508 174.700 0.220 0.000 0.987 96 T CA -0.356 61.838 62.100 0.157 0.000 0.966 96 T CB 1.249 70.183 68.868 0.111 0.000 0.933 96 T HN 0.965 nan 8.240 nan 0.000 0.442 97 A N 2.475 125.328 122.820 0.055 0.000 2.344 97 A HA 0.720 5.040 4.320 -0.000 0.000 0.307 97 A C 0.537 178.048 177.584 -0.122 0.000 1.151 97 A CA -1.139 50.776 52.037 -0.204 0.000 0.842 97 A CB 0.266 18.693 19.000 -0.956 0.000 1.350 97 A HN 0.948 nan 8.150 nan 0.000 0.459 98 N N 0.188 118.849 118.700 -0.064 0.000 2.666 98 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 98 N C 0.404 175.912 175.510 -0.003 0.000 1.063 98 N CA 0.705 53.734 53.050 -0.034 0.000 0.750 98 N CB -0.500 37.870 38.487 -0.194 0.000 0.992 98 N HN 0.794 nan 8.380 nan 0.000 0.542 99 D N -0.671 119.753 120.400 0.039 0.000 2.103 99 D HA -0.071 4.568 4.640 -0.000 0.000 0.199 99 D C 0.186 176.505 176.300 0.032 0.000 0.978 99 D CA 1.035 55.055 54.000 0.033 0.000 0.829 99 D CB -0.092 40.739 40.800 0.051 0.000 0.981 99 D HN 0.064 nan 8.370 nan 0.000 0.464 100 S N 0.139 115.866 115.700 0.045 0.000 2.566 100 S HA 0.574 5.044 4.470 -0.000 0.000 0.324 100 S C 0.440 175.060 174.600 0.033 0.000 1.081 100 S CA -0.287 57.933 58.200 0.033 0.000 1.105 100 S CB 1.285 64.503 63.200 0.030 0.000 0.981 100 S HN 0.706 nan 8.310 nan 0.000 0.464 101 G N 5.085 113.900 108.800 0.026 0.000 2.622 101 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.272 101 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.272 101 G C -3.122 171.801 174.900 0.039 0.000 1.308 101 G CA -0.637 44.478 45.100 0.026 0.000 0.919 101 G HN 0.514 nan 8.290 nan 0.000 0.565 102 P HA 0.583 nan 4.420 nan 0.000 0.306 102 P C -0.761 176.573 177.300 0.056 0.000 1.415 102 P CA -0.639 62.502 63.100 0.068 0.000 0.959 102 P CB 1.594 33.333 31.700 0.064 0.000 1.003 103 R N 1.684 122.238 120.500 0.089 0.000 2.732 103 R HA 0.537 4.876 4.340 -0.000 0.000 0.278 103 R C 0.334 176.575 176.300 -0.098 0.000 0.976 103 R CA -0.907 55.128 56.100 -0.108 0.000 0.963 103 R CB 2.112 32.194 30.300 -0.362 0.000 1.150 103 R HN 0.357 nan 8.270 nan 0.000 0.478 104 R N 2.515 122.899 120.500 -0.193 0.000 2.287 104 R HA 0.169 4.509 4.340 -0.000 0.000 0.327 104 R C -1.069 175.120 176.300 -0.186 0.000 1.109 104 R CA -0.250 55.807 56.100 -0.070 0.000 1.013 104 R CB 0.223 30.492 30.300 -0.052 0.000 1.126 104 R HN 0.543 nan 8.270 nan 0.000 0.503 105 Y N 2.107 122.422 120.300 0.026 0.000 2.359 105 Y HA 0.170 4.720 4.550 -0.000 0.000 0.334 105 Y C 0.377 176.224 175.900 -0.088 0.000 1.058 105 Y CA 0.001 58.069 58.100 -0.053 0.000 1.244 105 Y CB 1.814 40.266 38.460 -0.014 0.000 1.187 105 Y HN 0.360 nan 8.280 nan 0.000 0.510 106 T N 5.272 119.816 114.554 -0.016 0.000 3.009 106 T HA 0.363 4.713 4.350 -0.000 0.000 0.346 106 T C -0.609 174.049 174.700 -0.070 0.000 1.092 106 T CA -0.529 61.546 62.100 -0.041 0.000 1.080 106 T CB 0.046 68.883 68.868 -0.052 0.000 1.037 106 T HN 0.198 nan 8.240 nan 0.000 0.487 107 I N 3.436 123.963 120.570 -0.073 0.000 2.325 107 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 107 I C 0.560 176.635 176.117 -0.069 0.000 1.019 107 I CA -0.338 60.914 61.300 -0.081 0.000 1.302 107 I CB 0.742 38.704 38.000 -0.063 0.000 1.401 107 I HN 0.709 nan 8.210 nan 0.000 0.485 108 A N 5.321 128.105 122.820 -0.061 0.000 2.337 108 A HA 0.984 5.304 4.320 -0.000 0.000 0.331 108 A C -0.734 176.818 177.584 -0.054 0.000 1.137 108 A CA -0.486 51.515 52.037 -0.060 0.000 0.807 108 A CB 1.362 20.334 19.000 -0.047 0.000 1.250 108 A HN 0.822 nan 8.150 nan 0.000 0.468 109 A N 0.894 123.669 122.820 -0.075 0.000 2.459 109 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 109 A C -1.566 175.979 177.584 -0.066 0.000 1.039 109 A CA -0.331 51.663 52.037 -0.072 0.000 0.698 109 A CB 1.131 20.035 19.000 -0.159 0.000 1.261 109 A HN 1.324 nan 8.150 nan 0.000 0.405 110 L N 3.266 124.490 121.223 0.001 0.000 2.305 110 L HA 0.780 5.120 4.340 -0.000 0.000 0.284 110 L C -0.925 175.984 176.870 0.064 0.000 1.013 110 L CA -0.279 54.572 54.840 0.019 0.000 0.819 110 L CB 1.118 43.205 42.059 0.048 0.000 1.227 110 L HN 0.633 nan 8.230 nan 0.000 0.417 111 L N 2.346 123.589 121.223 0.033 0.000 2.362 111 L HA 0.855 5.195 4.340 -0.000 0.000 0.271 111 L C -0.245 176.850 176.870 0.376 0.000 1.002 111 L CA -0.566 54.340 54.840 0.108 0.000 0.818 111 L CB 1.894 43.857 42.059 -0.159 0.000 1.298 111 L HN 0.462 nan 8.230 nan 0.000 0.420 112 S N 0.626 116.672 115.700 0.578 0.000 2.627 112 S HA 0.510 4.980 4.470 -0.000 0.000 0.283 112 S C -2.217 172.856 174.600 0.788 0.000 1.127 112 S CA -0.965 57.665 58.200 0.717 0.000 0.863 112 S CB 2.480 65.896 63.200 0.359 0.000 1.121 112 S HN 0.429 nan 8.310 nan 0.000 0.479 113 P HA -0.058 nan 4.420 nan 0.000 0.217 113 P C -0.093 177.210 177.300 0.005 0.000 1.148 113 P CA 1.447 64.360 63.100 -0.313 0.000 0.828 113 P CB 0.060 31.523 31.700 -0.394 0.000 0.783 114 Y N -2.243 118.181 120.300 0.206 0.000 2.719 114 Y HA 0.485 5.035 4.550 -0.000 0.000 0.251 114 Y C 0.642 176.725 175.900 0.306 0.000 1.159 114 Y CA -0.171 58.067 58.100 0.230 0.000 1.166 114 Y CB 0.615 39.078 38.460 0.005 0.000 1.219 114 Y HN -0.185 nan 8.280 nan 0.000 0.551 115 S N -0.052 115.924 115.700 0.459 0.000 2.611 115 S HA 0.725 5.195 4.470 -0.000 0.000 0.268 115 S C -2.112 172.654 174.600 0.277 0.000 1.156 115 S CA -0.439 57.957 58.200 0.327 0.000 0.817 115 S CB 1.327 64.642 63.200 0.191 0.000 1.122 115 S HN 0.218 nan 8.310 nan 0.000 0.466 116 Y N -0.651 119.677 120.300 0.047 0.000 2.765 116 Y HA 0.692 5.242 4.550 -0.000 0.000 0.350 116 Y C -1.375 174.517 175.900 -0.013 0.000 1.196 116 Y CA -0.403 57.675 58.100 -0.037 0.000 1.119 116 Y CB 0.426 38.765 38.460 -0.202 0.000 1.368 116 Y HN 1.088 nan 8.280 nan 0.000 0.463 117 S N 1.100 117.044 115.700 0.407 0.000 2.533 117 S HA 0.676 5.145 4.470 -0.000 0.000 0.271 117 S C -1.317 173.441 174.600 0.262 0.000 1.143 117 S CA -0.021 58.319 58.200 0.232 0.000 0.891 117 S CB 1.733 64.982 63.200 0.080 0.000 1.105 117 S HN 1.450 nan 8.310 nan 0.000 0.468 118 T N 1.138 115.819 114.554 0.212 0.000 2.940 118 T HA 0.825 5.175 4.350 -0.000 0.000 0.288 118 T C -0.877 173.856 174.700 0.055 0.000 1.033 118 T CA -0.160 62.009 62.100 0.115 0.000 1.033 118 T CB 1.589 70.532 68.868 0.125 0.000 1.079 118 T HN 0.876 nan 8.240 nan 0.000 0.496 119 T N 2.042 116.603 114.554 0.013 0.000 3.041 119 T HA 0.714 5.063 4.350 -0.000 0.000 0.321 119 T C -1.216 173.459 174.700 -0.041 0.000 1.184 119 T CA -0.650 61.445 62.100 -0.008 0.000 1.050 119 T CB 1.446 70.308 68.868 -0.010 0.000 1.159 119 T HN 0.962 nan 8.240 nan 0.000 0.469 120 A N 2.179 124.964 122.820 -0.057 0.000 2.355 120 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 120 A C -0.906 176.620 177.584 -0.098 0.000 1.094 120 A CA -0.690 51.289 52.037 -0.097 0.000 0.764 120 A CB 1.185 20.099 19.000 -0.143 0.000 1.230 120 A HN 0.690 nan 8.150 nan 0.000 0.448 121 V N 2.508 122.355 119.914 -0.112 0.000 2.531 121 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 121 V C -0.218 175.768 176.094 -0.179 0.000 1.034 121 V CA -0.619 61.610 62.300 -0.119 0.000 0.865 121 V CB 1.441 33.212 31.823 -0.086 0.000 0.995 121 V HN 1.017 nan 8.190 nan 0.000 0.424 122 V N 1.554 121.338 119.914 -0.218 0.000 2.628 122 V HA 0.953 5.072 4.120 -0.000 0.000 0.306 122 V C -0.021 175.950 176.094 -0.205 0.000 1.045 122 V CA -0.207 61.901 62.300 -0.320 0.000 0.905 122 V CB 1.452 32.997 31.823 -0.463 0.000 0.997 122 V HN 0.889 nan 8.190 nan 0.000 0.436 123 T N 1.252 115.697 114.554 -0.182 0.000 2.633 123 T HA 0.555 4.905 4.350 -0.000 0.000 0.262 123 T C 0.194 174.836 174.700 -0.096 0.000 0.920 123 T CA -0.479 61.555 62.100 -0.111 0.000 1.062 123 T CB 2.008 70.831 68.868 -0.076 0.000 1.390 123 T HN 0.624 nan 8.240 nan 0.000 0.549 124 N N -0.026 118.640 118.700 -0.057 0.000 3.225 124 N HA 0.283 5.023 4.740 -0.000 0.000 0.250 124 N C -1.953 173.547 175.510 -0.017 0.000 0.980 124 N CA 0.054 53.081 53.050 -0.037 0.000 1.117 124 N CB -0.302 38.165 38.487 -0.033 0.000 1.488 124 N HN 0.596 nan 8.380 nan 0.000 0.833 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.695 31.700 -0.008 0.000 0.726