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 3pu2_1_B DATA FIRST_RESID 15 DATA SEQUENCE DEIQIGPGSA TRLEFRRHFA ATPEQLWAAL TSPALLPAWL FARGWPXTEC DATA SEQUENCE VFEPHKGGLI RQVWTGPEGR TRGLTGRVIL AEPPHRLIHS ELYDEDXXGG DATA SEQUENCE ETLVTLQLLP VEGGTELAXA VDYATPEARD AVAASAXATE XEEAYRHLDV DATA SEQUENCE XLAAL 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.256 176.300 -0.073 0.000 2.045 15 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 15 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 16 E N -0.289 119.874 120.200 -0.063 0.000 2.392 16 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 16 E C -1.132 175.452 176.600 -0.026 0.000 0.924 16 E CA -0.771 55.606 56.400 -0.038 0.000 0.784 16 E CB 1.771 31.460 29.700 -0.017 0.000 1.292 16 E HN 0.434 nan 8.360 nan 0.000 0.447 17 I N 2.441 123.023 120.570 0.020 0.000 2.352 17 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 17 I C -0.717 175.465 176.117 0.107 0.000 1.036 17 I CA -0.207 61.140 61.300 0.079 0.000 1.336 17 I CB 0.487 38.577 38.000 0.150 0.000 1.407 17 I HN 0.473 nan 8.210 nan 0.000 0.497 18 Q N 8.116 127.982 119.800 0.109 0.000 2.406 18 Q HA 0.336 4.675 4.340 -0.000 0.000 0.242 18 Q C -0.674 175.399 176.000 0.122 0.000 1.036 18 Q CA -0.779 55.079 55.803 0.092 0.000 0.904 18 Q CB 1.105 29.873 28.738 0.049 0.000 1.244 18 Q HN 0.534 nan 8.270 nan 0.000 0.478 19 I N 2.384 123.020 120.570 0.111 0.000 2.668 19 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 19 I C 1.068 177.150 176.117 -0.059 0.000 1.168 19 I CA 0.518 61.832 61.300 0.023 0.000 1.424 19 I CB -0.253 37.762 38.000 0.025 0.000 1.377 19 I HN 0.566 nan 8.210 nan 0.000 0.560 20 G N 7.488 116.197 108.800 -0.151 0.000 2.502 20 G HA2 0.536 4.496 3.960 -0.000 0.000 0.305 20 G HA3 0.536 4.496 3.960 -0.000 0.000 0.305 20 G C -1.153 173.678 174.900 -0.114 0.000 1.190 20 G CA -0.754 44.283 45.100 -0.105 0.000 0.933 20 G HN 0.502 nan 8.290 nan 0.000 0.503 21 P HA -0.027 nan 4.420 nan 0.000 0.214 21 P C 1.467 178.724 177.300 -0.072 0.000 1.163 21 P CA 1.792 64.855 63.100 -0.061 0.000 0.883 21 P CB -0.096 31.581 31.700 -0.039 0.000 0.788 22 G N 0.339 109.099 108.800 -0.066 0.000 2.543 22 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.286 22 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.286 22 G C 0.060 174.942 174.900 -0.031 0.000 1.153 22 G CA 1.268 46.334 45.100 -0.057 0.000 0.968 22 G HN 0.968 nan 8.290 nan 0.000 0.544 23 S N -2.810 112.875 115.700 -0.026 0.000 2.654 23 S HA 0.778 5.248 4.470 -0.000 0.000 0.267 23 S C 1.119 175.709 174.600 -0.016 0.000 1.151 23 S CA 0.817 59.008 58.200 -0.015 0.000 0.873 23 S CB 0.628 63.828 63.200 0.000 0.000 1.181 23 S HN 2.421 nan 8.310 nan 0.000 0.489 24 A N 0.780 123.594 122.820 -0.010 0.000 2.070 24 A HA 0.216 4.535 4.320 -0.000 0.000 0.220 24 A C 1.602 179.181 177.584 -0.008 0.000 1.159 24 A CA 2.028 54.056 52.037 -0.016 0.000 0.656 24 A CB -1.127 17.867 19.000 -0.009 0.000 0.800 24 A HN 1.797 nan 8.150 nan 0.000 0.453 25 T N -3.889 110.680 114.554 0.026 0.000 3.516 25 T HA 0.494 4.844 4.350 -0.000 0.000 0.300 25 T C -0.150 174.642 174.700 0.154 0.000 0.995 25 T CA -0.422 61.726 62.100 0.081 0.000 0.982 25 T CB -0.185 68.735 68.868 0.087 0.000 1.199 25 T HN 0.361 nan 8.240 nan 0.000 0.481 26 R N 1.063 121.632 120.500 0.114 0.000 2.542 26 R HA 0.510 4.850 4.340 -0.000 0.000 0.284 26 R C -1.806 174.533 176.300 0.065 0.000 1.167 26 R CA -0.620 55.559 56.100 0.133 0.000 1.000 26 R CB 1.121 31.461 30.300 0.068 0.000 1.229 26 R HN 0.298 nan 8.270 nan 0.000 0.416 27 L N 3.233 124.524 121.223 0.114 0.000 2.343 27 L HA 0.547 4.886 4.340 -0.000 0.000 0.275 27 L C -0.086 176.668 176.870 -0.194 0.000 1.056 27 L CA -0.636 54.153 54.840 -0.085 0.000 0.804 27 L CB 1.892 43.947 42.059 -0.006 0.000 1.203 27 L HN 0.625 nan 8.230 nan 0.000 0.440 28 E N 1.651 121.581 120.200 -0.449 0.000 2.312 28 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 28 E C -1.690 174.532 176.600 -0.631 0.000 0.894 28 E CA -0.547 55.662 56.400 -0.319 0.000 0.773 28 E CB 2.604 32.220 29.700 -0.139 0.000 1.241 28 E HN 0.215 nan 8.360 nan 0.000 0.432 29 F N 0.164 120.168 119.950 0.090 0.000 2.631 29 F HA 0.545 5.072 4.527 -0.000 0.000 0.308 29 F C -0.374 175.478 175.800 0.087 0.000 1.097 29 F CA -0.883 57.176 58.000 0.098 0.000 0.952 29 F CB 1.956 41.045 39.000 0.149 0.000 1.307 29 F HN 0.110 nan 8.300 nan 0.000 0.450 30 R N 1.171 121.822 120.500 0.251 0.000 2.651 30 R HA 0.793 5.133 4.340 -0.000 0.000 0.278 30 R C -1.500 174.846 176.300 0.078 0.000 1.010 30 R CA -1.274 54.910 56.100 0.139 0.000 0.896 30 R CB 3.166 33.518 30.300 0.087 0.000 1.211 30 R HN 0.640 nan 8.270 nan 0.000 0.456 31 R N 1.019 121.515 120.500 -0.007 0.000 2.584 31 R HA 0.233 4.572 4.340 -0.000 0.000 0.276 31 R C -1.663 174.494 176.300 -0.237 0.000 1.046 31 R CA -0.744 55.244 56.100 -0.187 0.000 0.906 31 R CB 0.944 30.992 30.300 -0.419 0.000 1.215 31 R HN 0.676 nan 8.270 nan 0.000 0.449 32 H N 2.855 121.708 119.070 -0.361 0.000 2.562 32 H HA 0.527 5.082 4.556 -0.000 0.000 0.352 32 H C -1.255 173.735 175.328 -0.562 0.000 1.125 32 H CA 0.297 56.175 56.048 -0.283 0.000 1.379 32 H CB 0.476 30.129 29.762 -0.181 0.000 1.464 32 H HN 0.432 nan 8.280 nan 0.000 0.563 33 F N 1.789 121.333 119.950 -0.677 0.000 2.574 33 F HA 0.426 4.952 4.527 -0.000 0.000 0.313 33 F C -0.266 175.204 175.800 -0.550 0.000 1.130 33 F CA -0.869 56.841 58.000 -0.483 0.000 0.936 33 F CB 1.806 40.594 39.000 -0.352 0.000 1.219 33 F HN 0.738 nan 8.300 nan 0.000 0.445 34 A N 3.124 125.862 122.820 -0.136 0.000 2.990 34 A HA 0.727 5.047 4.320 -0.000 0.000 0.282 34 A C -0.106 177.460 177.584 -0.031 0.000 1.688 34 A CA 0.577 52.564 52.037 -0.082 0.000 1.391 34 A CB -0.949 18.046 19.000 -0.009 0.000 1.112 34 A HN 1.070 nan 8.150 nan 0.000 0.588 35 A N 0.908 123.702 122.820 -0.044 0.000 2.583 35 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 35 A C 0.002 177.575 177.584 -0.017 0.000 1.045 35 A CA -0.035 51.986 52.037 -0.027 0.000 0.672 35 A CB -0.096 18.875 19.000 -0.049 0.000 1.283 35 A HN 1.353 nan 8.150 nan 0.000 0.419 36 T N 0.061 114.613 114.554 -0.004 0.000 2.918 36 T HA 0.461 4.811 4.350 -0.000 0.000 0.302 36 T C -1.377 173.335 174.700 0.019 0.000 1.045 36 T CA -0.634 61.474 62.100 0.013 0.000 1.114 36 T CB 0.782 69.660 68.868 0.016 0.000 0.965 36 T HN 0.383 nan 8.240 nan 0.000 0.540 37 P HA -0.076 nan 4.420 nan 0.000 0.221 37 P C 0.930 178.281 177.300 0.086 0.000 1.145 37 P CA 0.958 64.100 63.100 0.070 0.000 0.795 37 P CB 0.212 31.970 31.700 0.096 0.000 0.775 38 E N 0.417 120.648 120.200 0.052 0.000 2.047 38 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 38 E C 2.381 179.035 176.600 0.091 0.000 0.987 38 E CA 1.325 57.756 56.400 0.053 0.000 0.799 38 E CB -0.848 28.862 29.700 0.017 0.000 0.752 38 E HN 0.401 nan 8.360 nan 0.000 0.449 39 Q N -0.185 119.641 119.800 0.044 0.000 2.079 39 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 39 Q C 2.163 178.154 176.000 -0.016 0.000 0.974 39 Q CA 0.941 56.755 55.803 0.017 0.000 0.840 39 Q CB -0.197 28.535 28.738 -0.011 0.000 0.898 39 Q HN 0.169 nan 8.270 nan 0.000 0.430 40 L N 0.557 121.752 121.223 -0.046 0.000 2.131 40 L HA -0.149 4.190 4.340 -0.000 0.000 0.210 40 L C 1.847 178.667 176.870 -0.083 0.000 1.092 40 L CA 1.554 56.298 54.840 -0.160 0.000 0.759 40 L CB -0.551 41.393 42.059 -0.192 0.000 0.903 40 L HN 0.456 nan 8.230 nan 0.000 0.435 41 W N 0.080 121.315 121.300 -0.109 0.000 2.402 41 W HA -0.144 4.516 4.660 0.000 0.000 0.286 41 W C 2.074 178.559 176.519 -0.057 0.000 1.221 41 W CA 1.631 58.934 57.345 -0.070 0.000 1.257 41 W CB -0.206 29.222 29.460 -0.053 0.000 1.120 41 W HN 0.331 nan 8.180 nan 0.000 0.551 42 A N 0.956 123.852 122.820 0.127 0.000 1.930 42 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 42 A C 2.172 179.723 177.584 -0.054 0.000 1.175 42 A CA 2.253 54.325 52.037 0.059 0.000 0.627 42 A CB -1.188 17.863 19.000 0.084 0.000 0.815 42 A HN 0.242 nan 8.150 nan 0.000 0.443 43 A N -0.664 122.114 122.820 -0.070 0.000 2.014 43 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 43 A C 1.966 179.588 177.584 0.064 0.000 1.163 43 A CA 1.154 53.188 52.037 -0.005 0.000 0.652 43 A CB -0.394 18.505 19.000 -0.169 0.000 0.808 43 A HN 0.453 nan 8.150 nan 0.000 0.449 44 L N -0.709 120.413 121.223 -0.169 0.000 2.509 44 L HA 0.023 4.363 4.340 -0.000 0.000 0.222 44 L C 2.013 178.507 176.870 -0.626 0.000 1.123 44 L CA 1.391 56.093 54.840 -0.230 0.000 0.856 44 L CB 0.140 42.014 42.059 -0.308 0.000 0.985 44 L HN 0.592 nan 8.230 nan 0.000 0.456 45 T N -6.620 107.545 114.554 -0.648 0.000 3.087 45 T HA 0.109 4.459 4.350 -0.000 0.000 0.283 45 T C 0.548 175.029 174.700 -0.365 0.000 0.956 45 T CA -0.238 61.413 62.100 -0.749 0.000 0.894 45 T CB 0.398 68.952 68.868 -0.523 0.000 1.160 45 T HN -0.040 nan 8.240 nan 0.000 0.532 46 S N 2.592 118.145 115.700 -0.246 0.000 2.422 46 S HA 0.464 4.934 4.470 -0.000 0.000 0.308 46 S C -1.921 172.611 174.600 -0.113 0.000 1.097 46 S CA -1.628 56.514 58.200 -0.097 0.000 1.099 46 S CB 1.317 64.502 63.200 -0.026 0.000 0.976 46 S HN -0.001 nan 8.310 nan 0.000 0.471 47 P HA -0.064 nan 4.420 nan 0.000 0.220 47 P C 0.867 178.122 177.300 -0.074 0.000 1.144 47 P CA 0.906 63.959 63.100 -0.079 0.000 0.800 47 P CB 0.163 31.843 31.700 -0.033 0.000 0.772 48 A N -2.078 120.716 122.820 -0.044 0.000 2.123 48 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 48 A C 1.693 179.268 177.584 -0.014 0.000 1.152 48 A CA 1.024 53.044 52.037 -0.029 0.000 0.728 48 A CB -0.785 18.209 19.000 -0.010 0.000 0.814 48 A HN 0.104 nan 8.150 nan 0.000 0.464 49 L N -1.441 119.779 121.223 -0.006 0.000 2.609 49 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 49 L C 1.997 178.905 176.870 0.064 0.000 1.064 49 L CA 0.604 55.484 54.840 0.065 0.000 0.873 49 L CB -0.445 41.676 42.059 0.103 0.000 1.139 49 L HN 0.246 nan 8.230 nan 0.000 0.490 50 L N 0.341 121.508 121.223 -0.092 0.000 2.079 50 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 50 L C -0.389 176.232 176.870 -0.415 0.000 1.081 50 L CA 1.479 56.108 54.840 -0.352 0.000 0.752 50 L CB -1.299 40.533 42.059 -0.379 0.000 0.896 50 L HN 0.244 nan 8.230 nan 0.000 0.433 51 P HA -0.106 nan 4.420 nan 0.000 0.221 51 P C 1.281 178.557 177.300 -0.040 0.000 1.150 51 P CA 1.302 64.319 63.100 -0.140 0.000 0.800 51 P CB 0.026 31.639 31.700 -0.145 0.000 0.787 52 A N -0.965 121.868 122.820 0.022 0.000 2.172 52 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 52 A C 1.626 179.472 177.584 0.437 0.000 1.154 52 A CA 1.133 53.268 52.037 0.162 0.000 0.701 52 A CB -1.270 17.836 19.000 0.177 0.000 0.789 52 A HN 0.461 nan 8.150 nan 0.000 0.465 53 W N -3.668 117.845 121.300 0.355 0.000 3.900 53 W HA 0.307 4.967 4.660 -0.000 0.000 0.186 53 W C -0.165 176.493 176.519 0.231 0.000 1.082 53 W CA -0.248 57.287 57.345 0.318 0.000 1.537 53 W CB -0.423 29.158 29.460 0.202 0.000 0.639 53 W HN 0.088 nan 8.180 nan 0.000 0.912 54 L N 4.501 125.259 121.223 -0.776 0.000 2.415 54 L HA 0.322 4.661 4.340 -0.000 0.000 0.269 54 L C -0.882 176.049 176.870 0.100 0.000 1.244 54 L CA -0.152 54.252 54.840 -0.726 0.000 1.113 54 L CB -1.488 39.748 42.059 -1.372 0.000 1.352 54 L HN 0.076 nan 8.230 nan 0.000 0.433 55 F N 1.859 121.866 119.950 0.095 0.000 2.741 55 F HA 0.868 5.395 4.527 -0.000 0.000 0.311 55 F C -0.706 175.158 175.800 0.106 0.000 1.149 55 F CA -0.816 57.276 58.000 0.152 0.000 0.930 55 F CB 0.225 39.370 39.000 0.242 0.000 1.312 55 F HN 0.219 nan 8.300 nan 0.000 0.450 56 A N 1.161 124.105 122.820 0.207 0.000 2.261 56 A HA 0.736 5.056 4.320 -0.000 0.000 0.323 56 A C -0.375 177.456 177.584 0.411 0.000 1.107 56 A CA -1.228 50.884 52.037 0.125 0.000 0.883 56 A CB 0.839 19.798 19.000 -0.069 0.000 1.251 56 A HN 0.941 nan 8.150 nan 0.000 0.502 57 R N -0.087 120.586 120.500 0.288 0.000 2.483 57 R HA 0.292 4.632 4.340 -0.000 0.000 0.329 57 R C 1.164 177.688 176.300 0.374 0.000 0.961 57 R CA 1.591 57.881 56.100 0.315 0.000 1.041 57 R CB -0.651 29.766 30.300 0.195 0.000 0.930 57 R HN 1.694 nan 8.270 nan 0.000 0.413 58 G N 3.452 112.430 108.800 0.296 0.000 2.159 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 58 G C -0.610 174.265 174.900 -0.042 0.000 0.977 58 G CA 0.179 45.348 45.100 0.114 0.000 0.652 58 G HN 0.687 nan 8.290 nan 0.000 0.531 59 W N 1.967 123.356 121.300 0.147 0.000 2.148 59 W HA 0.473 5.133 4.660 -0.000 0.000 0.288 59 W C -1.650 175.031 176.519 0.270 0.000 0.920 59 W CA -1.986 55.460 57.345 0.169 0.000 1.904 59 W CB 1.018 30.546 29.460 0.113 0.000 2.083 59 W HN 0.058 nan 8.180 nan 0.000 0.398 63 E N -0.227 119.826 120.200 -0.245 0.000 2.275 63 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 63 E C -1.915 174.521 176.600 -0.274 0.000 0.882 63 E CA -0.866 55.406 56.400 -0.213 0.000 0.758 63 E CB 2.459 32.055 29.700 -0.173 0.000 1.195 63 E HN 0.363 nan 8.360 nan 0.000 0.419 64 C N 5.458 124.638 119.300 -0.200 0.000 2.789 64 C HA 0.470 4.930 4.460 -0.000 0.000 0.324 64 C C -1.279 173.650 174.990 -0.102 0.000 1.042 64 C CA -0.285 58.620 59.018 -0.188 0.000 1.396 64 C CB -0.162 27.458 27.740 -0.200 0.000 1.870 64 C HN 0.472 nan 8.230 nan 0.000 0.470 65 V N 5.788 125.652 119.914 -0.084 0.000 2.398 65 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 65 V C -0.534 175.567 176.094 0.011 0.000 1.026 65 V CA -0.317 61.955 62.300 -0.047 0.000 0.868 65 V CB 1.563 33.339 31.823 -0.079 0.000 0.982 65 V HN 0.732 nan 8.190 nan 0.000 0.443 66 F N 3.385 123.240 119.950 -0.158 0.000 2.689 66 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 66 F C -0.272 175.420 175.800 -0.180 0.000 1.209 66 F CA -0.323 57.565 58.000 -0.187 0.000 1.028 66 F CB 1.717 40.603 39.000 -0.191 0.000 1.291 66 F HN 0.536 nan 8.300 nan 0.000 0.500 67 E N 7.407 127.433 120.200 -0.289 0.000 2.149 67 E HA 0.268 4.617 4.350 -0.000 0.000 0.255 67 E C -2.474 173.802 176.600 -0.540 0.000 0.888 67 E CA -1.978 54.189 56.400 -0.389 0.000 0.742 67 E CB 1.442 30.860 29.700 -0.470 0.000 1.164 67 E HN 0.230 nan 8.360 nan 0.000 0.422 68 P HA 0.037 nan 4.420 nan 0.000 0.218 68 P C -1.355 175.996 177.300 0.086 0.000 1.793 68 P CA -0.058 63.057 63.100 0.024 0.000 0.941 68 P CB -0.383 31.517 31.700 0.334 0.000 1.919 69 H N -2.031 117.100 119.070 0.102 0.000 3.012 69 H HA 0.433 4.989 4.556 -0.000 0.000 0.367 69 H C -0.400 174.953 175.328 0.041 0.000 1.211 69 H CA -1.533 54.564 56.048 0.082 0.000 1.139 69 H CB 0.656 30.455 29.762 0.062 0.000 1.838 69 H HN -0.186 nan 8.280 nan 0.000 0.550 70 K N 0.720 121.265 120.400 0.242 0.000 2.543 70 K HA 0.152 4.472 4.320 -0.000 0.000 0.279 70 K C 1.039 177.744 176.600 0.176 0.000 1.001 70 K CA 1.865 58.244 56.287 0.154 0.000 1.088 70 K CB -0.446 32.111 32.500 0.095 0.000 0.863 70 K HN 1.137 nan 8.250 nan 0.000 0.488 71 G N 2.392 111.253 108.800 0.102 0.000 2.205 71 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.261 71 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.261 71 G C 0.470 175.418 174.900 0.079 0.000 0.980 71 G CA 0.079 45.225 45.100 0.077 0.000 0.632 71 G HN 1.016 nan 8.290 nan 0.000 0.533 72 G N -0.421 108.431 108.800 0.087 0.000 2.559 72 G HA2 0.506 4.465 3.960 -0.000 0.000 0.235 72 G HA3 0.506 4.465 3.960 -0.000 0.000 0.235 72 G C 0.009 174.806 174.900 -0.173 0.000 1.266 72 G CA 0.464 45.507 45.100 -0.096 0.000 0.847 72 G HN 1.139 nan 8.290 nan 0.000 0.583 73 L N 1.104 122.213 121.223 -0.189 0.000 2.334 73 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 73 L C -0.375 176.301 176.870 -0.323 0.000 1.036 73 L CA -0.813 53.906 54.840 -0.202 0.000 0.807 73 L CB 1.471 43.460 42.059 -0.116 0.000 1.231 73 L HN 0.432 nan 8.230 nan 0.000 0.438 74 I N 4.336 124.709 120.570 -0.328 0.000 2.468 74 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 74 I C -0.987 174.992 176.117 -0.230 0.000 1.039 74 I CA -0.690 60.379 61.300 -0.385 0.000 1.074 74 I CB 1.713 39.346 38.000 -0.611 0.000 1.228 74 I HN 0.534 nan 8.210 nan 0.000 0.436 75 R N 5.683 126.077 120.500 -0.178 0.000 2.514 75 R HA 0.513 4.853 4.340 -0.000 0.000 0.296 75 R C -1.722 174.457 176.300 -0.202 0.000 1.012 75 R CA -0.542 55.461 56.100 -0.161 0.000 0.897 75 R CB 1.393 31.617 30.300 -0.128 0.000 1.184 75 R HN 0.569 nan 8.270 nan 0.000 0.440 76 Q N 2.846 122.484 119.800 -0.271 0.000 2.323 76 Q HA 0.608 4.948 4.340 -0.000 0.000 0.271 76 Q C -1.170 174.474 176.000 -0.592 0.000 1.048 76 Q CA -1.212 54.287 55.803 -0.507 0.000 0.792 76 Q CB 3.132 31.488 28.738 -0.636 0.000 1.280 76 Q HN 0.332 nan 8.270 nan 0.000 0.441 77 V N 2.089 121.614 119.914 -0.648 0.000 2.531 77 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 77 V C -0.931 174.915 176.094 -0.414 0.000 1.034 77 V CA -0.793 61.282 62.300 -0.375 0.000 0.865 77 V CB 1.567 33.296 31.823 -0.156 0.000 0.995 77 V HN 0.688 nan 8.190 nan 0.000 0.424 78 W N 1.904 123.278 121.300 0.123 0.000 2.573 78 W HA 0.591 5.251 4.660 -0.000 0.000 0.326 78 W C -0.243 176.436 176.519 0.267 0.000 1.049 78 W CA -0.546 56.924 57.345 0.209 0.000 1.220 78 W CB 2.352 32.008 29.460 0.327 0.000 1.373 78 W HN 0.365 nan 8.180 nan 0.000 0.507 79 T N 1.854 116.600 114.554 0.319 0.000 2.792 79 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 79 T C 0.424 174.946 174.700 -0.298 0.000 0.990 79 T CA -0.313 61.824 62.100 0.061 0.000 0.960 79 T CB 2.013 70.865 68.868 -0.028 0.000 0.939 79 T HN 0.543 nan 8.240 nan 0.000 0.439 80 G N 2.906 111.148 108.800 -0.930 0.000 3.008 80 G HA2 0.743 4.702 3.960 -0.000 0.000 0.181 80 G HA3 0.743 4.702 3.960 -0.000 0.000 0.181 80 G C -2.574 171.797 174.900 -0.882 0.000 1.309 80 G CA -1.442 42.629 45.100 -1.716 0.000 1.009 80 G HN 0.528 nan 8.290 nan 0.000 0.584 81 P HA 0.267 nan 4.420 nan 0.000 0.267 81 P C 0.286 177.458 177.300 -0.215 0.000 1.200 81 P CA 1.661 64.568 63.100 -0.321 0.000 0.772 81 P CB 0.685 32.282 31.700 -0.173 0.000 0.855 82 E N 0.637 120.760 120.200 -0.129 0.000 3.801 82 E HA -0.226 4.124 4.350 -0.000 0.000 0.319 82 E C 1.169 177.723 176.600 -0.076 0.000 0.784 82 E CA 2.051 58.406 56.400 -0.075 0.000 1.183 82 E CB -2.660 27.020 29.700 -0.033 0.000 1.601 82 E HN 1.177 nan 8.360 nan 0.000 0.441 83 G N -0.972 107.754 108.800 -0.123 0.000 2.189 83 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 83 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 83 G C 0.438 175.302 174.900 -0.060 0.000 0.975 83 G CA 1.434 46.477 45.100 -0.096 0.000 0.644 83 G HN 1.542 nan 8.290 nan 0.000 0.537 84 R N 0.960 121.429 120.500 -0.050 0.000 2.582 84 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 84 R C 0.844 177.223 176.300 0.131 0.000 1.078 84 R CA 0.643 56.774 56.100 0.052 0.000 1.127 84 R CB 0.412 30.779 30.300 0.112 0.000 1.038 84 R HN 0.401 nan 8.270 nan 0.000 0.500 85 T N 0.281 114.958 114.554 0.205 0.000 2.922 85 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 85 T C -0.447 174.489 174.700 0.392 0.000 1.005 85 T CA -0.964 61.317 62.100 0.303 0.000 0.982 85 T CB 1.376 70.352 68.868 0.180 0.000 1.158 85 T HN 0.747 nan 8.240 nan 0.000 0.566 86 R N -0.189 120.559 120.500 0.413 0.000 2.572 86 R HA 0.567 4.907 4.340 -0.000 0.000 0.273 86 R C -0.839 175.729 176.300 0.446 0.000 1.168 86 R CA -0.404 55.924 56.100 0.380 0.000 1.021 86 R CB 1.107 31.590 30.300 0.306 0.000 1.249 86 R HN 1.151 nan 8.270 nan 0.000 0.423 87 G N 2.541 111.529 108.800 0.313 0.000 2.798 87 G HA2 0.740 4.699 3.960 -0.000 0.000 0.286 87 G HA3 0.740 4.699 3.960 -0.000 0.000 0.286 87 G C -1.636 173.320 174.900 0.094 0.000 1.389 87 G CA -0.701 44.517 45.100 0.197 0.000 0.894 87 G HN 0.642 nan 8.290 nan 0.000 0.488 88 L N -2.785 118.403 121.223 -0.058 0.000 2.582 88 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 88 L C -0.475 176.312 176.870 -0.140 0.000 0.974 88 L CA -0.705 54.027 54.840 -0.180 0.000 0.851 88 L CB 1.629 43.390 42.059 -0.496 0.000 1.424 88 L HN 0.603 nan 8.230 nan 0.000 0.412 89 T N -0.321 114.166 114.554 -0.111 0.000 2.916 89 T HA 1.005 5.355 4.350 -0.000 0.000 0.292 89 T C -0.173 174.467 174.700 -0.100 0.000 1.055 89 T CA -0.368 61.670 62.100 -0.103 0.000 1.009 89 T CB 1.826 70.655 68.868 -0.066 0.000 1.118 89 T HN 1.238 nan 8.240 nan 0.000 0.497 90 G N 0.167 108.891 108.800 -0.127 0.000 2.559 90 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 90 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 90 G C -2.123 172.692 174.900 -0.141 0.000 1.424 90 G CA -0.880 44.155 45.100 -0.109 0.000 0.786 90 G HN 0.611 nan 8.290 nan 0.000 0.485 91 R N -0.565 119.882 120.500 -0.088 0.000 2.621 91 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 91 R C -0.814 175.456 176.300 -0.049 0.000 0.998 91 R CA -0.612 55.436 56.100 -0.086 0.000 0.895 91 R CB 1.969 32.247 30.300 -0.036 0.000 1.195 91 R HN 0.462 nan 8.270 nan 0.000 0.450 92 V N 6.794 126.650 119.914 -0.097 0.000 2.415 92 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 92 V C 1.127 177.236 176.094 0.026 0.000 1.042 92 V CA -0.124 62.153 62.300 -0.038 0.000 1.000 92 V CB 0.810 32.561 31.823 -0.120 0.000 1.015 92 V HN 0.695 nan 8.190 nan 0.000 0.478 93 I N 5.579 126.183 120.570 0.056 0.000 2.480 93 I HA 0.131 4.300 4.170 -0.000 0.000 0.251 93 I C 0.363 176.520 176.117 0.067 0.000 1.124 93 I CA 1.284 62.615 61.300 0.053 0.000 1.444 93 I CB -0.512 37.516 38.000 0.045 0.000 1.098 93 I HN 0.613 nan 8.210 nan 0.000 0.428 94 L N -1.686 119.591 121.223 0.089 0.000 2.545 94 L HA 0.870 5.210 4.340 -0.000 0.000 0.258 94 L C -1.298 175.663 176.870 0.152 0.000 0.942 94 L CA -1.028 53.874 54.840 0.104 0.000 0.855 94 L CB 1.919 44.030 42.059 0.087 0.000 1.374 94 L HN -0.090 nan 8.230 nan 0.000 0.411 95 A N 2.158 125.077 122.820 0.165 0.000 2.414 95 A HA 0.800 5.119 4.320 -0.000 0.000 0.286 95 A C -0.954 176.703 177.584 0.123 0.000 1.073 95 A CA -0.333 51.850 52.037 0.243 0.000 0.727 95 A CB 1.060 20.249 19.000 0.315 0.000 1.215 95 A HN 0.791 nan 8.150 nan 0.000 0.430 96 E N 3.998 124.226 120.200 0.048 0.000 2.683 96 E HA 0.253 4.603 4.350 -0.000 0.000 0.224 96 E C -2.689 173.557 176.600 -0.590 0.000 1.046 96 E CA -1.876 54.440 56.400 -0.141 0.000 0.811 96 E CB 1.560 31.268 29.700 0.014 0.000 1.296 96 E HN 0.522 nan 8.360 nan 0.000 0.421 97 P HA -0.005 nan 4.420 nan 0.000 0.264 97 P C -2.176 174.421 177.300 -1.171 0.000 1.193 97 P CA -0.804 61.314 63.100 -1.637 0.000 0.763 97 P CB 0.994 31.951 31.700 -1.239 0.000 0.810 98 P HA 0.111 nan 4.420 nan 0.000 0.280 98 P C 0.756 177.789 177.300 -0.444 0.000 1.431 98 P CA 0.296 62.703 63.100 -1.155 0.000 1.058 98 P CB 0.059 31.443 31.700 -0.527 0.000 1.521 99 H N -0.876 118.131 119.070 -0.106 0.000 2.465 99 H HA 0.296 4.852 4.556 0.000 0.000 0.289 99 H C 0.746 176.201 175.328 0.211 0.000 1.022 99 H CA 0.167 56.270 56.048 0.092 0.000 1.340 99 H CB 0.532 30.312 29.762 0.031 0.000 1.437 99 H HN 0.065 nan 8.280 nan 0.000 0.539 100 R N 0.316 120.985 120.500 0.281 0.000 2.744 100 R HA 0.534 4.874 4.340 -0.000 0.000 0.279 100 R C -1.917 174.643 176.300 0.435 0.000 0.977 100 R CA -0.864 55.433 56.100 0.328 0.000 0.906 100 R CB 2.384 32.820 30.300 0.226 0.000 1.197 100 R HN 0.099 nan 8.270 nan 0.000 0.463 101 L N 4.050 125.479 121.223 0.343 0.000 2.513 101 L HA 0.610 4.950 4.340 -0.000 0.000 0.261 101 L C -1.845 175.124 176.870 0.165 0.000 0.945 101 L CA -0.280 54.740 54.840 0.301 0.000 0.848 101 L CB 2.145 44.357 42.059 0.255 0.000 1.334 101 L HN 0.613 nan 8.230 nan 0.000 0.407 102 I N 4.872 125.521 120.570 0.132 0.000 2.607 102 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 102 I C -1.138 175.013 176.117 0.057 0.000 1.129 102 I CA -0.519 60.801 61.300 0.034 0.000 1.042 102 I CB 1.871 39.896 38.000 0.042 0.000 1.242 102 I HN 0.725 nan 8.210 nan 0.000 0.421 103 H N 2.470 121.547 119.070 0.012 0.000 2.990 103 H HA 0.583 5.139 4.556 -0.000 0.000 0.336 103 H C -1.485 173.826 175.328 -0.028 0.000 1.306 103 H CA -0.954 55.074 56.048 -0.033 0.000 1.118 103 H CB 1.576 31.279 29.762 -0.097 0.000 1.856 103 H HN 0.485 nan 8.280 nan 0.000 0.538 104 S N 0.551 116.356 115.700 0.175 0.000 2.616 104 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 104 S C -0.225 174.491 174.600 0.194 0.000 1.234 104 S CA -0.873 57.390 58.200 0.104 0.000 1.028 104 S CB 2.208 65.435 63.200 0.045 0.000 0.988 104 S HN 0.658 nan 8.310 nan 0.000 0.522 105 E N 0.257 120.523 120.200 0.111 0.000 2.275 105 E HA 0.513 4.863 4.350 -0.000 0.000 0.270 105 E C -1.983 174.653 176.600 0.060 0.000 0.882 105 E CA -0.681 55.773 56.400 0.090 0.000 0.758 105 E CB 2.002 31.778 29.700 0.127 0.000 1.195 105 E HN 0.529 nan 8.360 nan 0.000 0.419 106 L N 4.298 125.535 121.223 0.024 0.000 2.518 106 L HA 0.359 4.699 4.340 -0.000 0.000 0.262 106 L C -1.695 175.217 176.870 0.071 0.000 0.982 106 L CA -0.391 54.495 54.840 0.078 0.000 0.873 106 L CB 0.425 42.514 42.059 0.050 0.000 1.198 106 L HN 0.410 nan 8.230 nan 0.000 0.427 107 Y N 2.293 122.629 120.300 0.060 0.000 2.511 107 Y HA 0.102 4.652 4.550 -0.000 0.000 0.347 107 Y C 1.262 177.195 175.900 0.057 0.000 1.257 107 Y CA 0.335 58.478 58.100 0.071 0.000 1.469 107 Y CB 0.545 39.039 38.460 0.058 0.000 1.353 107 Y HN 0.574 nan 8.280 nan 0.000 0.617 108 D N 0.627 121.156 120.400 0.215 0.000 2.336 108 D HA -0.020 4.620 4.640 -0.000 0.000 0.229 108 D C 0.727 177.100 176.300 0.121 0.000 1.061 108 D CA 0.779 54.859 54.000 0.134 0.000 0.875 108 D CB 0.299 41.162 40.800 0.106 0.000 0.904 108 D HN 0.700 nan 8.370 nan 0.000 0.525 109 E N -0.273 120.010 120.200 0.138 0.000 3.454 109 E HA 0.087 4.437 4.350 -0.000 0.000 0.208 109 E C -0.433 176.208 176.600 0.069 0.000 1.153 109 E CA 0.134 56.585 56.400 0.085 0.000 1.553 109 E CB 1.166 30.907 29.700 0.068 0.000 1.423 109 E HN 0.180 nan 8.360 nan 0.000 0.662 114 G N -1.065 107.798 108.800 0.105 0.000 2.860 114 G HA2 0.149 4.109 3.960 -0.000 0.000 0.553 114 G HA3 0.149 4.109 3.960 -0.000 0.000 0.553 114 G C -0.002 174.958 174.900 0.099 0.000 1.439 114 G CA 0.407 45.565 45.100 0.096 0.000 0.879 114 G HN 1.052 nan 8.290 nan 0.000 0.545 115 E N -0.082 120.161 120.200 0.071 0.000 2.392 115 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 115 E C 1.062 177.669 176.600 0.012 0.000 1.024 115 E CA 0.524 56.955 56.400 0.051 0.000 0.903 115 E CB 0.372 30.095 29.700 0.037 0.000 0.963 115 E HN 0.858 nan 8.360 nan 0.000 0.432 116 T N 1.253 115.792 114.554 -0.025 0.000 2.930 116 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 116 T C -0.809 173.836 174.700 -0.092 0.000 1.052 116 T CA -1.009 61.010 62.100 -0.136 0.000 1.017 116 T CB 1.215 69.899 68.868 -0.307 0.000 1.137 116 T HN 0.294 nan 8.240 nan 0.000 0.511 117 L N 1.901 123.051 121.223 -0.122 0.000 2.313 117 L HA 0.727 5.067 4.340 -0.000 0.000 0.283 117 L C -1.121 175.663 176.870 -0.142 0.000 1.013 117 L CA -0.612 54.170 54.840 -0.096 0.000 0.816 117 L CB 1.578 43.603 42.059 -0.056 0.000 1.236 117 L HN 0.693 nan 8.230 nan 0.000 0.419 118 V N 3.670 123.445 119.914 -0.232 0.000 2.417 118 V HA 0.592 4.711 4.120 -0.000 0.000 0.291 118 V C -0.148 175.803 176.094 -0.239 0.000 1.024 118 V CA -0.449 61.693 62.300 -0.263 0.000 0.861 118 V CB 1.804 33.374 31.823 -0.421 0.000 0.985 118 V HN 0.828 nan 8.190 nan 0.000 0.436 119 T N 6.576 121.084 114.554 -0.077 0.000 2.792 119 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 119 T C -0.561 174.172 174.700 0.055 0.000 0.990 119 T CA -0.363 61.733 62.100 -0.007 0.000 0.960 119 T CB 1.017 69.900 68.868 0.025 0.000 0.939 119 T HN 0.364 nan 8.240 nan 0.000 0.439 120 L N 3.017 124.293 121.223 0.088 0.000 2.356 120 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 120 L C -0.322 176.648 176.870 0.166 0.000 0.996 120 L CA -0.895 54.023 54.840 0.129 0.000 0.822 120 L CB 2.089 44.222 42.059 0.124 0.000 1.256 120 L HN 0.483 nan 8.230 nan 0.000 0.413 121 Q N 2.563 122.458 119.800 0.158 0.000 2.353 121 Q HA 0.687 5.027 4.340 -0.000 0.000 0.268 121 Q C -1.672 174.431 176.000 0.171 0.000 1.045 121 Q CA -0.510 55.396 55.803 0.171 0.000 0.811 121 Q CB 2.283 31.099 28.738 0.130 0.000 1.305 121 Q HN 0.447 nan 8.270 nan 0.000 0.447 122 L N 4.776 126.121 121.223 0.205 0.000 2.377 122 L HA 0.474 4.813 4.340 -0.000 0.000 0.270 122 L C -1.361 175.606 176.870 0.161 0.000 0.991 122 L CA -0.268 54.680 54.840 0.180 0.000 0.851 122 L CB 1.272 43.461 42.059 0.215 0.000 1.218 122 L HN 0.560 nan 8.230 nan 0.000 0.420 123 L N 1.683 122.978 121.223 0.119 0.000 2.333 123 L HA 0.816 5.156 4.340 -0.000 0.000 0.280 123 L C -2.545 174.375 176.870 0.083 0.000 1.004 123 L CA -2.006 52.888 54.840 0.090 0.000 0.820 123 L CB 1.252 43.352 42.059 0.068 0.000 1.247 123 L HN 0.237 nan 8.230 nan 0.000 0.416 124 P HA 0.181 nan 4.420 nan 0.000 0.264 124 P C -0.540 176.802 177.300 0.070 0.000 1.193 124 P CA 0.039 63.180 63.100 0.068 0.000 0.763 124 P CB 1.284 33.016 31.700 0.052 0.000 0.810 125 V N 1.901 121.872 119.914 0.096 0.000 3.156 125 V HA 0.297 4.417 4.120 -0.000 0.000 0.311 125 V C 0.107 176.265 176.094 0.106 0.000 1.208 125 V CA -0.914 61.446 62.300 0.099 0.000 1.063 125 V CB 2.084 33.991 31.823 0.141 0.000 1.098 125 V HN 0.440 nan 8.190 nan 0.000 0.452 126 E N 0.264 120.504 120.200 0.068 0.000 2.257 126 E HA 0.426 4.776 4.350 -0.000 0.000 0.278 126 E C 0.815 177.474 176.600 0.099 0.000 1.049 126 E CA 1.044 57.477 56.400 0.056 0.000 0.876 126 E CB 0.699 30.406 29.700 0.012 0.000 1.035 126 E HN 0.976 nan 8.360 nan 0.000 0.419 127 G N 2.721 111.604 108.800 0.138 0.000 2.391 127 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.204 127 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.204 127 G C 0.525 175.558 174.900 0.221 0.000 1.012 127 G CA -0.091 45.143 45.100 0.223 0.000 0.651 127 G HN 1.059 nan 8.290 nan 0.000 0.494 128 G N -1.596 107.315 108.800 0.186 0.000 2.419 128 G HA2 0.516 4.476 3.960 -0.000 0.000 0.061 128 G HA3 0.516 4.476 3.960 -0.000 0.000 0.061 128 G C -0.731 174.180 174.900 0.019 0.000 0.907 128 G CA 0.992 46.101 45.100 0.015 0.000 1.174 128 G HN 1.219 nan 8.290 nan 0.000 0.468 129 T N 0.913 115.418 114.554 -0.083 0.000 2.912 129 T HA 0.620 4.970 4.350 -0.000 0.000 0.299 129 T C -1.280 173.441 174.700 0.035 0.000 1.052 129 T CA -0.425 61.684 62.100 0.014 0.000 0.996 129 T CB 2.521 71.404 68.868 0.024 0.000 1.070 129 T HN 0.511 nan 8.240 nan 0.000 0.465 130 E N 2.200 122.465 120.200 0.108 0.000 2.151 130 E HA 0.472 4.821 4.350 -0.000 0.000 0.275 130 E C -1.300 175.372 176.600 0.120 0.000 0.936 130 E CA -0.837 55.638 56.400 0.126 0.000 0.777 130 E CB 0.998 30.775 29.700 0.129 0.000 1.108 130 E HN 0.350 nan 8.360 nan 0.000 0.401 131 L N 4.342 125.645 121.223 0.134 0.000 2.257 131 L HA 0.577 4.917 4.340 -0.000 0.000 0.290 131 L C -0.749 176.192 176.870 0.118 0.000 1.044 131 L CA 0.008 54.921 54.840 0.120 0.000 0.810 131 L CB 0.839 42.965 42.059 0.112 0.000 1.193 131 L HN 0.606 nan 8.230 nan 0.000 0.425 135 V N 3.245 123.222 119.914 0.106 0.000 2.326 135 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 135 V C -0.799 175.273 176.094 -0.038 0.000 1.015 135 V CA -0.611 61.691 62.300 0.002 0.000 0.823 135 V CB 1.400 33.266 31.823 0.070 0.000 1.009 135 V HN 0.806 nan 8.190 nan 0.000 0.436 136 D N 4.289 124.635 120.400 -0.089 0.000 2.339 136 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 136 D C -0.304 175.944 176.300 -0.085 0.000 1.183 136 D CA 0.228 54.220 54.000 -0.013 0.000 0.859 136 D CB 1.033 41.831 40.800 -0.003 0.000 1.067 136 D HN 0.424 nan 8.370 nan 0.000 0.484 137 Y N 0.514 120.833 120.300 0.031 0.000 2.392 137 Y HA 0.351 4.900 4.550 -0.000 0.000 0.323 137 Y C 1.573 177.488 175.900 0.026 0.000 1.291 137 Y CA -0.915 57.205 58.100 0.033 0.000 1.345 137 Y CB 0.822 39.300 38.460 0.029 0.000 1.320 137 Y HN 0.382 nan 8.280 nan 0.000 0.518 138 A N 0.371 123.313 122.820 0.203 0.000 1.821 138 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 138 A C 1.140 178.783 177.584 0.098 0.000 1.216 138 A CA 1.842 53.949 52.037 0.117 0.000 0.615 138 A CB -1.260 17.801 19.000 0.102 0.000 0.862 138 A HN 0.739 nan 8.150 nan 0.000 0.450 139 T N -4.652 109.956 114.554 0.090 0.000 2.923 139 T HA 0.548 4.897 4.350 -0.000 0.000 0.281 139 T C -2.414 172.308 174.700 0.037 0.000 0.995 139 T CA -1.359 60.772 62.100 0.052 0.000 0.985 139 T CB 1.354 70.242 68.868 0.034 0.000 1.114 139 T HN 0.016 nan 8.240 nan 0.000 0.548 140 P HA 0.060 nan 4.420 nan 0.000 0.231 140 P C 1.319 178.592 177.300 -0.045 0.000 1.168 140 P CA 0.316 63.407 63.100 -0.015 0.000 0.779 140 P CB 0.119 31.812 31.700 -0.012 0.000 0.844 141 E N -0.393 119.788 120.200 -0.031 0.000 2.385 141 E HA 0.063 4.412 4.350 -0.000 0.000 0.194 141 E C 1.545 178.109 176.600 -0.060 0.000 1.013 141 E CA 0.643 57.017 56.400 -0.043 0.000 0.866 141 E CB -0.698 28.988 29.700 -0.023 0.000 0.832 141 E HN 0.099 nan 8.360 nan 0.000 0.500 142 A N 1.782 124.576 122.820 -0.044 0.000 2.021 142 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 142 A C 2.241 179.678 177.584 -0.243 0.000 1.163 142 A CA 0.554 52.571 52.037 -0.034 0.000 0.676 142 A CB -0.262 18.800 19.000 0.103 0.000 0.818 142 A HN -0.023 nan 8.150 nan 0.000 0.453 143 R N 0.136 120.433 120.500 -0.338 0.000 2.307 143 R HA -0.033 4.306 4.340 -0.000 0.000 0.199 143 R C 0.327 176.402 176.300 -0.375 0.000 1.000 143 R CA 0.864 56.577 56.100 -0.645 0.000 1.023 143 R CB -0.419 29.663 30.300 -0.363 0.000 0.908 143 R HN 0.471 nan 8.270 nan 0.000 0.473 144 D N -0.071 120.195 120.400 -0.223 0.000 2.214 144 D HA 0.028 4.667 4.640 -0.000 0.000 0.217 144 D C 1.662 177.883 176.300 -0.132 0.000 0.973 144 D CA 1.524 55.438 54.000 -0.144 0.000 0.880 144 D CB -0.367 40.377 40.800 -0.092 0.000 1.031 144 D HN 0.126 nan 8.370 nan 0.000 0.468 145 A N 0.694 123.443 122.820 -0.117 0.000 2.032 145 A HA -0.155 4.165 4.320 -0.000 0.000 0.221 145 A C 2.328 179.849 177.584 -0.105 0.000 1.165 145 A CA 1.482 53.464 52.037 -0.092 0.000 0.645 145 A CB -0.513 18.445 19.000 -0.070 0.000 0.807 145 A HN 0.185 nan 8.150 nan 0.000 0.453 146 V N -1.115 118.707 119.914 -0.153 0.000 2.825 146 V HA 0.013 4.133 4.120 -0.000 0.000 0.246 146 V C 2.831 178.864 176.094 -0.102 0.000 1.068 146 V CA 0.944 63.169 62.300 -0.126 0.000 1.088 146 V CB -1.087 30.650 31.823 -0.143 0.000 0.733 146 V HN 0.605 nan 8.190 nan 0.000 0.468 147 A N 1.019 123.749 122.820 -0.149 0.000 1.883 147 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 147 A C 1.669 179.232 177.584 -0.035 0.000 1.339 147 A CA 2.460 54.441 52.037 -0.094 0.000 0.692 147 A CB -0.823 18.114 19.000 -0.105 0.000 0.845 147 A HN 0.875 nan 8.150 nan 0.000 0.467 148 A N -1.164 121.630 122.820 -0.044 0.000 2.937 148 A HA 0.592 4.912 4.320 -0.000 0.000 0.338 148 A C 0.328 177.889 177.584 -0.039 0.000 1.273 148 A CA 0.289 52.309 52.037 -0.029 0.000 0.937 148 A CB 0.257 19.239 19.000 -0.030 0.000 1.133 148 A HN 0.367 nan 8.150 nan 0.000 0.491 149 S N 0.700 116.377 115.700 -0.039 0.000 2.941 149 S HA 0.570 5.040 4.470 -0.000 0.000 0.251 149 S C 0.579 175.136 174.600 -0.072 0.000 1.029 149 S CA 0.310 58.473 58.200 -0.061 0.000 1.062 149 S CB -0.125 63.029 63.200 -0.077 0.000 0.977 149 S HN 2.151 nan 8.310 nan 0.000 0.552 153 T N 1.053 115.550 114.554 -0.095 0.000 2.668 153 T HA 0.013 4.363 4.350 -0.000 0.000 0.262 153 T C 1.020 175.628 174.700 -0.153 0.000 1.045 153 T CA 1.482 63.523 62.100 -0.099 0.000 1.152 153 T CB -0.198 68.624 68.868 -0.077 0.000 0.864 153 T HN 0.615 nan 8.240 nan 0.000 0.419 157 E N 0.472 120.518 120.200 -0.257 0.000 2.106 157 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 157 E C 1.722 177.953 176.600 -0.615 0.000 0.984 157 E CA 1.270 57.457 56.400 -0.355 0.000 0.806 157 E CB -0.022 29.492 29.700 -0.310 0.000 0.750 157 E HN 0.292 nan 8.360 nan 0.000 0.458 158 A N 0.203 122.740 122.820 -0.471 0.000 1.897 158 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 158 A C 1.777 179.404 177.584 0.073 0.000 1.181 158 A CA 1.001 52.878 52.037 -0.267 0.000 0.620 158 A CB -0.715 18.228 19.000 -0.095 0.000 0.821 158 A HN 0.363 nan 8.150 nan 0.000 0.443 159 Y N -0.233 120.100 120.300 0.054 0.000 2.333 159 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 159 Y C 2.460 178.389 175.900 0.048 0.000 1.144 159 Y CA 0.902 59.062 58.100 0.100 0.000 1.228 159 Y CB -0.456 38.070 38.460 0.110 0.000 0.985 159 Y HN 0.250 nan 8.280 nan 0.000 0.542 160 R N -0.221 120.329 120.500 0.083 0.000 2.092 160 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 160 R C 1.730 178.097 176.300 0.112 0.000 1.119 160 R CA 1.472 57.589 56.100 0.027 0.000 0.970 160 R CB -0.441 29.812 30.300 -0.078 0.000 0.864 160 R HN 0.535 nan 8.270 nan 0.000 0.440 161 H N -0.486 118.653 119.070 0.115 0.000 2.389 161 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 161 H C 1.910 177.347 175.328 0.181 0.000 1.081 161 H CA 1.047 57.186 56.048 0.152 0.000 1.345 161 H CB 0.164 30.009 29.762 0.139 0.000 1.393 161 H HN 0.055 nan 8.280 nan 0.000 0.520 162 L N 1.133 122.501 121.223 0.241 0.000 2.093 162 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 162 L C 1.464 178.342 176.870 0.013 0.000 1.085 162 L CA 1.568 56.343 54.840 -0.110 0.000 0.755 162 L CB -0.485 41.191 42.059 -0.639 0.000 0.904 162 L HN 0.170 nan 8.230 nan 0.000 0.435 163 D N -0.444 120.044 120.400 0.147 0.000 2.092 163 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 163 D C 1.252 177.604 176.300 0.087 0.000 0.994 163 D CA 1.079 55.154 54.000 0.126 0.000 0.828 163 D CB -0.263 40.589 40.800 0.086 0.000 0.963 163 D HN 0.180 nan 8.370 nan 0.000 0.450 167 A N 0.871 123.707 122.820 0.027 0.000 1.845 167 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 167 A C 2.188 179.790 177.584 0.029 0.000 1.195 167 A CA 2.046 54.101 52.037 0.030 0.000 0.616 167 A CB -0.762 18.260 19.000 0.037 0.000 0.832 167 A HN 0.369 nan 8.150 nan 0.000 0.443 168 A N -1.050 121.792 122.820 0.037 0.000 2.245 168 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 168 A C 1.167 178.768 177.584 0.028 0.000 1.171 168 A CA 0.744 52.802 52.037 0.035 0.000 0.688 168 A CB -0.579 18.447 19.000 0.043 0.000 0.781 168 A HN 0.464 nan 8.150 nan 0.000 0.479 169 L N 0.000 121.238 121.223 0.024 0.000 2.949 169 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 169 L CA 0.000 54.851 54.840 0.019 0.000 0.813 169 L CB 0.000 42.068 42.059 0.014 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502