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 1ov8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANAPGGSNVV NETPAQTVEV RAAPDALAFA QTSLSLPANT VVRLDFVNQN DATA SEQUENCE NLGVQHNWVL VNGGDDVAAA VNTAAQNNAD ALFVPPPDTP NALAWTAMLN DATA SEQUENCE AGESGSVTFR TPAPGTYLYI CTFPGHYLAG MKGTLTVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 N N 1.770 120.513 118.700 0.073 0.000 2.421 3 N HA 0.565 5.305 4.740 0.000 0.000 0.260 3 N C -0.394 175.202 175.510 0.143 0.000 1.173 3 N CA 1.154 54.270 53.050 0.110 0.000 0.960 3 N CB 0.234 38.777 38.487 0.092 0.000 1.273 3 N HN 0.828 nan 8.380 nan 0.000 0.497 4 A N 4.058 127.003 122.820 0.208 0.000 2.606 4 A HA 0.676 4.996 4.320 0.000 0.000 0.293 4 A C -2.843 174.892 177.584 0.253 0.000 1.082 4 A CA -1.206 50.942 52.037 0.185 0.000 0.685 4 A CB 1.310 20.383 19.000 0.121 0.000 1.284 4 A HN 0.485 nan 8.150 nan 0.000 0.408 5 P HA 0.500 nan 4.420 nan 0.000 0.272 5 P C 0.314 177.317 177.300 -0.495 0.000 1.240 5 P CA 0.546 63.574 63.100 -0.121 0.000 0.791 5 P CB 1.211 32.869 31.700 -0.069 0.000 0.978 6 G N -1.867 106.132 108.800 -1.334 0.000 2.428 6 G HA2 0.612 4.572 3.960 0.000 0.000 0.305 6 G HA3 0.612 4.572 3.960 0.000 0.000 0.305 6 G C -0.874 172.964 174.900 -1.770 0.000 1.260 6 G CA 0.019 44.249 45.100 -1.451 0.000 0.853 6 G HN 0.813 nan 8.290 nan 0.000 0.480 7 G N -1.829 106.154 108.800 -1.362 0.000 2.402 7 G HA2 0.462 4.422 3.960 0.000 0.000 0.666 7 G HA3 0.462 4.422 3.960 0.000 0.000 0.666 7 G C 0.846 175.629 174.900 -0.195 0.000 1.402 7 G CA 0.620 45.385 45.100 -0.558 0.000 0.920 7 G HN 2.024 nan 8.290 nan 0.000 0.651 8 S N -0.143 115.541 115.700 -0.027 0.000 2.402 8 S HA -0.092 4.378 4.470 0.000 0.000 0.229 8 S C 1.483 176.082 174.600 -0.002 0.000 1.021 8 S CA 1.778 59.980 58.200 0.003 0.000 0.974 8 S CB -0.071 63.153 63.200 0.041 0.000 0.800 8 S HN 0.553 nan 8.310 nan 0.000 0.484 9 N N 0.940 119.642 118.700 0.004 0.000 2.270 9 N HA 0.281 5.021 4.740 0.000 0.000 0.198 9 N C -0.453 175.113 175.510 0.093 0.000 1.117 9 N CA -0.067 53.021 53.050 0.063 0.000 0.845 9 N CB 0.246 38.809 38.487 0.128 0.000 0.980 9 N HN 0.234 nan 8.380 nan 0.000 0.486 10 V N 1.425 121.347 119.914 0.013 0.000 2.763 10 V HA 0.152 4.272 4.120 0.000 0.000 0.306 10 V C 0.434 176.534 176.094 0.010 0.000 1.059 10 V CA -0.194 62.117 62.300 0.017 0.000 1.138 10 V CB 0.765 32.528 31.823 -0.100 0.000 0.940 10 V HN 0.091 nan 8.190 nan 0.000 0.489 11 V N 2.134 122.058 119.914 0.017 0.000 3.114 11 V HA 0.643 4.763 4.120 0.000 0.000 0.308 11 V C -0.514 175.571 176.094 -0.015 0.000 1.168 11 V CA -1.099 61.198 62.300 -0.005 0.000 1.015 11 V CB 2.555 34.372 31.823 -0.009 0.000 1.050 11 V HN 0.630 nan 8.190 nan 0.000 0.433 12 N N 2.431 121.120 118.700 -0.018 0.000 3.234 12 N HA 0.464 5.204 4.740 0.000 0.000 0.272 12 N C -0.559 174.937 175.510 -0.023 0.000 1.254 12 N CA -0.043 52.995 53.050 -0.020 0.000 1.087 12 N CB 0.328 38.805 38.487 -0.017 0.000 1.356 12 N HN 0.878 nan 8.380 nan 0.000 0.511 13 E N -0.626 119.555 120.200 -0.031 0.000 2.393 13 E HA 0.341 4.691 4.350 0.000 0.000 0.273 13 E C -0.614 175.960 176.600 -0.044 0.000 0.918 13 E CA -0.824 55.554 56.400 -0.036 0.000 0.773 13 E CB 1.375 31.051 29.700 -0.040 0.000 1.275 13 E HN 0.028 nan 8.360 nan 0.000 0.451 14 T N 3.449 117.978 114.554 -0.042 0.000 2.902 14 T HA 0.138 4.488 4.350 0.000 0.000 0.301 14 T C -2.231 172.431 174.700 -0.063 0.000 1.012 14 T CA -0.915 61.157 62.100 -0.046 0.000 1.151 14 T CB -0.081 68.764 68.868 -0.039 0.000 0.946 14 T HN 0.166 nan 8.240 nan 0.000 0.542 15 P HA 0.305 nan 4.420 nan 0.000 0.276 15 P C 0.190 177.437 177.300 -0.088 0.000 1.230 15 P CA -0.407 62.634 63.100 -0.099 0.000 0.776 15 P CB 0.660 32.298 31.700 -0.103 0.000 0.888 16 A N 3.068 125.828 122.820 -0.099 0.000 2.021 16 A HA -0.026 4.294 4.320 0.000 0.000 0.216 16 A C 0.791 178.325 177.584 -0.084 0.000 1.163 16 A CA 1.248 53.236 52.037 -0.082 0.000 0.676 16 A CB -0.237 18.713 19.000 -0.082 0.000 0.818 16 A HN 0.652 nan 8.150 nan 0.000 0.453 17 Q N -1.179 118.556 119.800 -0.108 0.000 2.418 17 Q HA 0.482 4.822 4.340 0.000 0.000 0.282 17 Q C -1.301 174.627 176.000 -0.120 0.000 1.044 17 Q CA -0.405 55.336 55.803 -0.103 0.000 0.813 17 Q CB 2.325 30.999 28.738 -0.107 0.000 1.428 17 Q HN 0.356 nan 8.270 nan 0.000 0.402 18 T N -2.150 112.343 114.554 -0.102 0.000 2.893 18 T HA 0.784 5.134 4.350 0.000 0.000 0.291 18 T C -1.102 173.534 174.700 -0.107 0.000 1.028 18 T CA -0.780 61.255 62.100 -0.108 0.000 0.995 18 T CB 1.771 70.590 68.868 -0.083 0.000 1.051 18 T HN 0.372 nan 8.240 nan 0.000 0.470 19 V N 1.061 120.896 119.914 -0.132 0.000 2.808 19 V HA 0.640 4.760 4.120 0.000 0.000 0.308 19 V C -1.154 174.850 176.094 -0.150 0.000 1.099 19 V CA -0.726 61.494 62.300 -0.132 0.000 0.920 19 V CB 1.901 33.634 31.823 -0.151 0.000 1.014 19 V HN 1.173 nan 8.190 nan 0.000 0.425 20 E N 3.816 123.953 120.200 -0.105 0.000 2.191 20 E HA 0.713 5.063 4.350 0.000 0.000 0.278 20 E C -1.651 174.904 176.600 -0.075 0.000 0.972 20 E CA -0.547 55.804 56.400 -0.080 0.000 0.804 20 E CB 2.070 31.751 29.700 -0.032 0.000 1.110 20 E HN 0.610 nan 8.360 nan 0.000 0.394 21 V N 4.594 124.484 119.914 -0.040 0.000 2.656 21 V HA 0.524 4.644 4.120 0.000 0.000 0.307 21 V C -0.253 176.023 176.094 0.305 0.000 1.051 21 V CA -0.695 61.632 62.300 0.045 0.000 0.893 21 V CB 1.929 33.631 31.823 -0.201 0.000 0.999 21 V HN 0.712 nan 8.190 nan 0.000 0.426 22 R N 1.773 122.468 120.500 0.325 0.000 2.854 22 R HA 0.842 5.183 4.340 0.000 0.000 0.271 22 R C -0.513 176.049 176.300 0.438 0.000 0.994 22 R CA -0.643 55.644 56.100 0.311 0.000 0.945 22 R CB 2.239 32.628 30.300 0.148 0.000 1.194 22 R HN 0.816 nan 8.270 nan 0.000 0.476 23 A N 1.118 124.120 122.820 0.304 0.000 2.302 23 A HA 0.633 4.953 4.320 0.000 0.000 0.285 23 A C -0.124 177.526 177.584 0.110 0.000 1.105 23 A CA -0.425 51.738 52.037 0.211 0.000 0.816 23 A CB 0.707 19.766 19.000 0.099 0.000 1.067 23 A HN 0.776 nan 8.150 nan 0.000 0.489 24 A N 2.562 125.410 122.820 0.046 0.000 2.477 24 A HA 0.488 4.808 4.320 0.000 0.000 0.246 24 A C -1.081 176.528 177.584 0.042 0.000 1.078 24 A CA -0.776 51.287 52.037 0.044 0.000 0.770 24 A CB -0.148 18.863 19.000 0.018 0.000 1.011 24 A HN 0.654 nan 8.150 nan 0.000 0.494 25 P HA -0.045 nan 4.420 nan 0.000 0.220 25 P C 0.024 177.340 177.300 0.027 0.000 1.152 25 P CA 1.176 64.296 63.100 0.034 0.000 0.812 25 P CB 0.282 31.997 31.700 0.025 0.000 0.792 26 D N -0.738 119.673 120.400 0.019 0.000 2.571 26 D HA 0.443 5.083 4.640 0.000 0.000 0.239 26 D C 0.282 176.582 176.300 0.000 0.000 1.267 26 D CA 0.040 54.045 54.000 0.009 0.000 0.823 26 D CB 1.311 42.114 40.800 0.006 0.000 1.056 26 D HN 0.117 nan 8.370 nan 0.000 0.494 27 A N 0.178 122.999 122.820 0.001 0.000 2.609 27 A HA 0.554 4.874 4.320 0.000 0.000 0.291 27 A C -1.028 176.530 177.584 -0.044 0.000 1.096 27 A CA -0.638 51.384 52.037 -0.024 0.000 0.684 27 A CB 0.823 19.809 19.000 -0.023 0.000 1.282 27 A HN 0.091 nan 8.150 nan 0.000 0.412 28 L N 1.311 122.477 121.223 -0.096 0.000 2.423 28 L HA 0.509 4.849 4.340 0.000 0.000 0.249 28 L C 0.458 177.209 176.870 -0.199 0.000 1.276 28 L CA 0.282 55.018 54.840 -0.173 0.000 1.199 28 L CB -0.744 41.131 42.059 -0.305 0.000 1.407 28 L HN 0.836 nan 8.230 nan 0.000 0.410 29 A N 0.732 123.406 122.820 -0.243 0.000 2.602 29 A HA 0.763 5.083 4.320 0.000 0.000 0.290 29 A C -1.267 176.138 177.584 -0.299 0.000 1.114 29 A CA -0.546 51.355 52.037 -0.227 0.000 0.683 29 A CB 1.000 19.965 19.000 -0.057 0.000 1.281 29 A HN 0.138 nan 8.150 nan 0.000 0.416 30 F N 0.518 120.502 119.950 0.057 0.000 2.375 30 F HA 0.520 5.047 4.527 0.000 0.000 0.333 30 F C 1.597 177.471 175.800 0.123 0.000 1.104 30 F CA 0.562 58.641 58.000 0.132 0.000 1.149 30 F CB 1.668 40.817 39.000 0.249 0.000 1.190 30 F HN 0.730 nan 8.300 nan 0.000 0.533 31 A N 1.712 124.729 122.820 0.328 0.000 1.969 31 A HA -0.089 4.231 4.320 0.000 0.000 0.218 31 A C 0.614 178.326 177.584 0.213 0.000 1.169 31 A CA 1.004 53.167 52.037 0.211 0.000 0.635 31 A CB -0.497 18.603 19.000 0.167 0.000 0.810 31 A HN 0.719 nan 8.150 nan 0.000 0.445 32 Q N -0.340 119.622 119.800 0.271 0.000 2.372 32 Q HA 0.403 4.743 4.340 0.000 0.000 0.259 32 Q C 0.565 176.756 176.000 0.319 0.000 0.993 32 Q CA 0.418 56.356 55.803 0.225 0.000 0.854 32 Q CB 1.398 30.226 28.738 0.150 0.000 1.231 32 Q HN 0.392 nan 8.270 nan 0.000 0.462 33 T N -2.476 112.228 114.554 0.250 0.000 3.107 33 T HA 0.157 4.507 4.350 0.000 0.000 0.249 33 T C 0.494 175.310 174.700 0.194 0.000 1.096 33 T CA 0.087 62.317 62.100 0.216 0.000 1.012 33 T CB 0.099 69.044 68.868 0.129 0.000 0.977 33 T HN 0.437 nan 8.240 nan 0.000 0.527 34 S N 0.561 116.407 115.700 0.243 0.000 2.548 34 S HA 0.766 5.236 4.470 0.000 0.000 0.276 34 S C -1.136 173.607 174.600 0.238 0.000 1.129 34 S CA -1.043 57.296 58.200 0.232 0.000 0.931 34 S CB 1.788 65.068 63.200 0.133 0.000 1.068 34 S HN 0.285 nan 8.310 nan 0.000 0.480 35 L N 1.532 122.918 121.223 0.273 0.000 2.333 35 L HA 0.833 5.173 4.340 0.000 0.000 0.263 35 L C -0.356 176.600 176.870 0.142 0.000 1.014 35 L CA -0.767 54.167 54.840 0.157 0.000 0.820 35 L CB 2.388 44.499 42.059 0.088 0.000 1.352 35 L HN 0.801 nan 8.230 nan 0.000 0.421 36 S N 1.862 117.614 115.700 0.087 0.000 2.672 36 S HA 0.811 5.281 4.470 0.000 0.000 0.291 36 S C -1.233 173.394 174.600 0.044 0.000 1.145 36 S CA -0.412 57.833 58.200 0.075 0.000 1.013 36 S CB 0.708 63.943 63.200 0.058 0.000 1.017 36 S HN 0.467 nan 8.310 nan 0.000 0.487 37 L N 5.140 126.391 121.223 0.047 0.000 2.424 37 L HA 0.651 4.991 4.340 0.000 0.000 0.258 37 L C -2.419 174.457 176.870 0.010 0.000 0.995 37 L CA -2.433 52.413 54.840 0.010 0.000 0.821 37 L CB 2.804 44.860 42.059 -0.005 0.000 1.383 37 L HN 0.450 nan 8.230 nan 0.000 0.410 38 P HA 0.161 nan 4.420 nan 0.000 0.275 38 P C -0.729 176.561 177.300 -0.016 0.000 1.228 38 P CA -0.270 62.825 63.100 -0.010 0.000 0.786 38 P CB 1.171 32.856 31.700 -0.024 0.000 0.927 39 A N 2.781 125.602 122.820 0.002 0.000 2.406 39 A HA 0.118 4.438 4.320 0.000 0.000 0.243 39 A C 0.914 178.487 177.584 -0.018 0.000 1.082 39 A CA 0.090 52.127 52.037 0.002 0.000 0.786 39 A CB -1.066 17.952 19.000 0.029 0.000 1.029 39 A HN 0.720 nan 8.150 nan 0.000 0.495 40 N N -0.750 117.937 118.700 -0.021 0.000 2.698 40 N HA -0.155 4.585 4.740 0.000 0.000 0.258 40 N C -0.527 174.953 175.510 -0.050 0.000 0.978 40 N CA 1.469 54.502 53.050 -0.027 0.000 0.777 40 N CB -0.880 37.602 38.487 -0.010 0.000 0.907 40 N HN 0.715 nan 8.380 nan 0.000 0.543 41 T N 0.009 114.512 114.554 -0.085 0.000 2.861 41 T HA 0.446 4.796 4.350 0.000 0.000 0.287 41 T C -0.122 174.467 174.700 -0.184 0.000 1.003 41 T CA -0.644 61.388 62.100 -0.114 0.000 0.977 41 T CB 1.783 70.586 68.868 -0.108 0.000 0.996 41 T HN 0.015 nan 8.240 nan 0.000 0.448 42 V N 3.772 123.585 119.914 -0.169 0.000 2.470 42 V HA 0.376 4.496 4.120 0.000 0.000 0.276 42 V C -0.005 175.923 176.094 -0.277 0.000 1.040 42 V CA -0.195 61.976 62.300 -0.215 0.000 1.008 42 V CB 0.705 32.445 31.823 -0.139 0.000 0.990 42 V HN 0.667 nan 8.190 nan 0.000 0.477 43 V N 5.716 125.356 119.914 -0.458 0.000 2.876 43 V HA 0.551 4.671 4.120 0.000 0.000 0.312 43 V C -0.104 175.757 176.094 -0.388 0.000 1.085 43 V CA -0.965 61.069 62.300 -0.443 0.000 0.945 43 V CB 2.368 33.847 31.823 -0.573 0.000 1.017 43 V HN 0.837 nan 8.190 nan 0.000 0.428 44 R N 2.949 123.316 120.500 -0.222 0.000 2.310 44 R HA 0.619 4.959 4.340 0.000 0.000 0.324 44 R C -1.354 174.866 176.300 -0.133 0.000 0.955 44 R CA -0.630 55.394 56.100 -0.128 0.000 0.830 44 R CB 1.324 31.572 30.300 -0.087 0.000 1.154 44 R HN 0.673 nan 8.270 nan 0.000 0.458 45 L N 4.577 125.736 121.223 -0.107 0.000 2.264 45 L HA 0.360 4.700 4.340 0.000 0.000 0.289 45 L C -1.168 175.587 176.870 -0.191 0.000 1.044 45 L CA -0.236 54.450 54.840 -0.257 0.000 0.807 45 L CB 1.259 42.979 42.059 -0.565 0.000 1.192 45 L HN 0.553 nan 8.230 nan 0.000 0.425 46 D N 5.614 125.918 120.400 -0.159 0.000 2.392 46 D HA 0.182 4.822 4.640 0.000 0.000 0.228 46 D C -0.976 175.335 176.300 0.018 0.000 1.074 46 D CA 0.081 54.050 54.000 -0.052 0.000 0.838 46 D CB 1.286 42.062 40.800 -0.041 0.000 1.067 46 D HN 0.251 nan 8.370 nan 0.000 0.511 47 F N 3.328 123.218 119.950 -0.100 0.000 2.371 47 F HA 0.276 4.803 4.527 -0.000 0.000 0.363 47 F C -0.707 175.119 175.800 0.044 0.000 1.122 47 F CA -1.235 56.751 58.000 -0.023 0.000 1.129 47 F CB 0.772 39.819 39.000 0.079 0.000 1.173 47 F HN -0.033 nan 8.300 nan 0.000 0.489 48 V N 6.477 126.309 119.914 -0.136 0.000 2.333 48 V HA 0.189 4.309 4.120 0.000 0.000 0.274 48 V C -0.079 175.749 176.094 -0.443 0.000 1.028 48 V CA -0.750 61.407 62.300 -0.238 0.000 0.851 48 V CB 1.003 32.780 31.823 -0.077 0.000 1.000 48 V HN 0.659 nan 8.190 nan 0.000 0.456 49 N N 4.962 123.363 118.700 -0.497 0.000 2.949 49 N HA 0.173 4.913 4.740 0.000 0.000 0.243 49 N C -0.419 175.008 175.510 -0.138 0.000 1.113 49 N CA -0.210 52.615 53.050 -0.375 0.000 0.980 49 N CB 0.467 38.740 38.487 -0.357 0.000 1.256 49 N HN 0.574 nan 8.380 nan 0.000 0.508 50 Q N 1.779 121.532 119.800 -0.078 0.000 2.325 50 Q HA 0.347 4.687 4.340 0.000 0.000 0.262 50 Q C -0.757 175.244 176.000 0.002 0.000 0.968 50 Q CA -0.504 55.279 55.803 -0.033 0.000 0.877 50 Q CB 1.420 30.143 28.738 -0.026 0.000 1.253 50 Q HN 0.777 nan 8.270 nan 0.000 0.448 51 N N 0.006 118.710 118.700 0.005 0.000 2.708 51 N HA 0.265 5.005 4.740 0.000 0.000 0.257 51 N C -0.466 175.046 175.510 0.003 0.000 1.373 51 N CA -0.639 52.424 53.050 0.022 0.000 0.843 51 N CB 0.700 39.227 38.487 0.066 0.000 1.503 51 N HN 0.067 nan 8.380 nan 0.000 0.504 52 N N 0.121 118.825 118.700 0.006 0.000 2.270 52 N HA 0.205 4.945 4.740 0.000 0.000 0.198 52 N C 0.258 175.762 175.510 -0.010 0.000 1.117 52 N CA 0.236 53.284 53.050 -0.003 0.000 0.845 52 N CB 0.190 38.677 38.487 0.000 0.000 0.980 52 N HN 0.574 nan 8.380 nan 0.000 0.486 53 L N -1.040 120.174 121.223 -0.016 0.000 2.590 53 L HA 0.273 4.613 4.340 0.000 0.000 0.227 53 L C 1.167 178.010 176.870 -0.045 0.000 1.099 53 L CA 0.076 54.900 54.840 -0.028 0.000 0.872 53 L CB 0.049 42.089 42.059 -0.033 0.000 1.088 53 L HN 0.081 nan 8.230 nan 0.000 0.479 54 G N 1.192 109.961 108.800 -0.051 0.000 2.160 54 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 54 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 54 G C 0.017 174.849 174.900 -0.113 0.000 1.008 54 G CA 0.422 45.484 45.100 -0.064 0.000 0.724 54 G HN 0.166 nan 8.290 nan 0.000 0.514 55 V N -0.204 119.609 119.914 -0.168 0.000 2.612 55 V HA 0.610 4.730 4.120 0.000 0.000 0.301 55 V C 0.691 176.505 176.094 -0.467 0.000 1.046 55 V CA -0.623 61.489 62.300 -0.313 0.000 0.946 55 V CB 1.629 33.269 31.823 -0.306 0.000 1.003 55 V HN 0.468 nan 8.190 nan 0.000 0.459 56 Q N 4.310 123.720 119.800 -0.650 0.000 2.306 56 Q HA 0.484 4.824 4.340 0.000 0.000 0.241 56 Q C -1.129 174.507 176.000 -0.607 0.000 0.948 56 Q CA -0.183 55.279 55.803 -0.568 0.000 0.886 56 Q CB 0.866 29.257 28.738 -0.578 0.000 1.227 56 Q HN 0.711 nan 8.270 nan 0.000 0.457 57 H N 0.662 119.763 119.070 0.051 0.000 3.037 57 H HA 0.368 4.924 4.556 -0.000 0.000 0.355 57 H C -0.947 174.709 175.328 0.547 0.000 1.263 57 H CA -0.826 55.407 56.048 0.309 0.000 1.129 57 H CB 1.720 31.757 29.762 0.458 0.000 1.861 57 H HN 0.799 nan 8.280 nan 0.000 0.546 58 N N 0.041 119.174 118.700 0.723 0.000 3.102 58 N HA 0.232 4.972 4.740 0.000 0.000 0.299 58 N C -1.605 174.150 175.510 0.408 0.000 1.482 58 N CA -0.833 52.613 53.050 0.659 0.000 0.785 58 N CB 1.973 40.733 38.487 0.455 0.000 1.680 58 N HN 0.618 nan 8.380 nan 0.000 0.594 59 W N 0.659 122.006 121.300 0.078 0.000 2.715 59 W HA 0.675 5.335 4.660 -0.000 0.000 0.331 59 W C -1.979 174.563 176.519 0.038 0.000 1.031 59 W CA -0.507 56.767 57.345 -0.119 0.000 1.237 59 W CB 1.208 30.394 29.460 -0.458 0.000 1.378 59 W HN 0.326 nan 8.180 nan 0.000 0.454 60 V N 7.978 127.621 119.914 -0.451 0.000 2.482 60 V HA 0.341 4.461 4.120 0.000 0.000 0.295 60 V C -0.792 174.847 176.094 -0.758 0.000 1.026 60 V CA -0.944 61.128 62.300 -0.380 0.000 0.856 60 V CB 1.297 33.024 31.823 -0.159 0.000 1.001 60 V HN 0.452 nan 8.190 nan 0.000 0.424 61 L N 7.547 128.270 121.223 -0.834 0.000 2.276 61 L HA 0.736 5.076 4.340 0.000 0.000 0.286 61 L C -0.081 176.628 176.870 -0.270 0.000 1.061 61 L CA 0.172 54.616 54.840 -0.660 0.000 0.807 61 L CB 1.511 43.166 42.059 -0.675 0.000 1.177 61 L HN 0.613 nan 8.230 nan 0.000 0.429 62 V N 2.151 121.973 119.914 -0.153 0.000 2.667 62 V HA 0.468 4.588 4.120 0.000 0.000 0.308 62 V C 0.245 176.402 176.094 0.105 0.000 1.048 62 V CA -0.790 61.480 62.300 -0.050 0.000 0.928 62 V CB 1.590 33.352 31.823 -0.102 0.000 1.004 62 V HN 0.893 nan 8.190 nan 0.000 0.444 63 N N 2.552 121.322 118.700 0.118 0.000 3.193 63 N HA 0.479 5.219 4.740 0.000 0.000 0.312 63 N C 0.338 175.911 175.510 0.104 0.000 1.261 63 N CA 0.681 53.869 53.050 0.229 0.000 1.208 63 N CB -0.349 38.231 38.487 0.155 0.000 1.471 63 N HN 1.242 nan 8.380 nan 0.000 0.548 64 G N -0.410 108.415 108.800 0.041 0.000 2.403 64 G HA2 0.205 4.165 3.960 0.000 0.000 0.223 64 G HA3 0.205 4.165 3.960 0.000 0.000 0.223 64 G C -0.584 174.262 174.900 -0.090 0.000 1.287 64 G CA -0.330 44.716 45.100 -0.091 0.000 0.982 64 G HN 0.442 nan 8.290 nan 0.000 0.471 65 G N -1.603 107.151 108.800 -0.076 0.000 3.119 65 G HA2 0.508 4.468 3.960 0.000 0.000 0.206 65 G HA3 0.508 4.468 3.960 0.000 0.000 0.206 65 G C 0.422 175.302 174.900 -0.033 0.000 1.313 65 G CA 0.894 45.960 45.100 -0.057 0.000 1.010 65 G HN 0.430 nan 8.290 nan 0.000 0.578 66 D N 0.025 120.430 120.400 0.009 0.000 2.170 66 D HA -0.158 4.482 4.640 0.000 0.000 0.193 66 D C 1.725 178.061 176.300 0.059 0.000 1.004 66 D CA 1.450 55.499 54.000 0.082 0.000 0.860 66 D CB 0.072 40.931 40.800 0.097 0.000 0.931 66 D HN 0.247 nan 8.370 nan 0.000 0.448 67 D N -0.099 120.313 120.400 0.019 0.000 2.117 67 D HA -0.086 4.554 4.640 0.000 0.000 0.198 67 D C 2.319 178.610 176.300 -0.014 0.000 0.982 67 D CA 0.347 54.352 54.000 0.010 0.000 0.828 67 D CB -0.112 40.687 40.800 -0.001 0.000 0.967 67 D HN 0.086 nan 8.370 nan 0.000 0.464 68 V N 1.336 121.230 119.914 -0.034 0.000 2.427 68 V HA -0.173 3.947 4.120 0.000 0.000 0.248 68 V C 2.517 178.555 176.094 -0.094 0.000 1.051 68 V CA 1.530 63.800 62.300 -0.050 0.000 1.048 68 V CB -0.729 31.069 31.823 -0.043 0.000 0.666 68 V HN 0.149 nan 8.190 nan 0.000 0.456 69 A N 0.244 122.983 122.820 -0.135 0.000 1.940 69 A HA -0.135 4.185 4.320 0.000 0.000 0.219 69 A C 2.422 179.819 177.584 -0.312 0.000 1.176 69 A CA 2.100 53.951 52.037 -0.309 0.000 0.631 69 A CB -0.683 18.042 19.000 -0.457 0.000 0.814 69 A HN 0.565 nan 8.150 nan 0.000 0.446 70 A N -0.245 122.515 122.820 -0.099 0.000 1.898 70 A HA 0.209 4.529 4.320 0.000 0.000 0.216 70 A C 2.494 180.058 177.584 -0.034 0.000 1.181 70 A CA 1.929 53.976 52.037 0.017 0.000 0.620 70 A CB -0.948 18.112 19.000 0.099 0.000 0.819 70 A HN 1.008 nan 8.150 nan 0.000 0.442 71 A N -0.498 122.293 122.820 -0.049 0.000 1.877 71 A HA -0.002 4.318 4.320 0.000 0.000 0.216 71 A C 2.238 179.776 177.584 -0.077 0.000 1.186 71 A CA 1.799 53.806 52.037 -0.049 0.000 0.620 71 A CB -0.985 17.992 19.000 -0.039 0.000 0.822 71 A HN 0.371 nan 8.150 nan 0.000 0.443 72 V N 0.794 120.641 119.914 -0.112 0.000 2.295 72 V HA -0.278 3.842 4.120 0.000 0.000 0.246 72 V C 2.449 178.447 176.094 -0.159 0.000 1.049 72 V CA 2.416 64.628 62.300 -0.146 0.000 1.024 72 V CB -1.118 30.601 31.823 -0.173 0.000 0.648 72 V HN 0.762 nan 8.190 nan 0.000 0.447 73 N N -0.076 118.522 118.700 -0.169 0.000 2.149 73 N HA -0.173 4.567 4.740 0.000 0.000 0.188 73 N C 1.757 177.224 175.510 -0.071 0.000 1.019 73 N CA 2.084 55.056 53.050 -0.129 0.000 0.857 73 N CB -0.247 38.173 38.487 -0.112 0.000 0.997 73 N HN 0.452 nan 8.380 nan 0.000 0.426 74 T N -0.500 114.023 114.554 -0.052 0.000 2.777 74 T HA -0.007 4.343 4.350 0.000 0.000 0.266 74 T C 1.803 176.476 174.700 -0.045 0.000 1.040 74 T CA 1.200 63.279 62.100 -0.035 0.000 1.141 74 T CB -0.532 68.323 68.868 -0.022 0.000 0.868 74 T HN 0.427 nan 8.240 nan 0.000 0.444 75 A N 1.299 124.080 122.820 -0.066 0.000 1.933 75 A HA 0.154 4.474 4.320 0.000 0.000 0.218 75 A C 2.578 180.112 177.584 -0.082 0.000 1.175 75 A CA 1.793 53.786 52.037 -0.073 0.000 0.628 75 A CB -0.932 18.012 19.000 -0.094 0.000 0.814 75 A HN 0.503 nan 8.150 nan 0.000 0.444 76 A N -1.056 121.703 122.820 -0.102 0.000 1.897 76 A HA -0.174 4.146 4.320 0.000 0.000 0.215 76 A C 2.147 179.752 177.584 0.036 0.000 1.181 76 A CA 1.560 53.547 52.037 -0.083 0.000 0.620 76 A CB -0.568 18.359 19.000 -0.121 0.000 0.821 76 A HN 0.610 nan 8.150 nan 0.000 0.443 77 Q N 0.008 119.813 119.800 0.009 0.000 2.248 77 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 77 Q C 0.276 176.349 176.000 0.122 0.000 0.984 77 Q CA 1.384 57.209 55.803 0.037 0.000 0.875 77 Q CB -0.126 28.586 28.738 -0.043 0.000 0.910 77 Q HN 0.621 nan 8.270 nan 0.000 0.433 78 N N 0.978 119.706 118.700 0.047 0.000 2.378 78 N HA 0.007 4.747 4.740 0.000 0.000 0.243 78 N C -0.596 174.902 175.510 -0.020 0.000 1.137 78 N CA 0.157 53.219 53.050 0.021 0.000 0.862 78 N CB 0.302 38.785 38.487 -0.007 0.000 1.116 78 N HN 0.118 nan 8.380 nan 0.000 0.499 79 N N 0.171 118.849 118.700 -0.036 0.000 2.646 79 N HA 0.252 4.992 4.740 0.000 0.000 0.303 79 N C 0.664 175.925 175.510 -0.416 0.000 1.921 79 N CA -0.307 52.650 53.050 -0.154 0.000 0.872 79 N CB 0.325 38.740 38.487 -0.120 0.000 1.327 79 N HN 0.030 nan 8.380 nan 0.000 0.492 80 A N -0.204 122.278 122.820 -0.564 0.000 2.019 80 A HA -0.116 4.204 4.320 0.000 0.000 0.219 80 A C 1.557 178.762 177.584 -0.631 0.000 1.164 80 A CA 1.333 52.711 52.037 -1.099 0.000 0.644 80 A CB -0.150 18.497 19.000 -0.589 0.000 0.805 80 A HN 0.421 nan 8.150 nan 0.000 0.449 81 D N -0.196 120.002 120.400 -0.337 0.000 2.310 81 D HA 0.029 4.669 4.640 0.000 0.000 0.212 81 D C 1.335 177.534 176.300 -0.168 0.000 0.965 81 D CA 1.260 55.140 54.000 -0.200 0.000 0.879 81 D CB -0.000 40.727 40.800 -0.121 0.000 0.921 81 D HN 0.464 nan 8.370 nan 0.000 0.510 82 A N -0.012 122.684 122.820 -0.207 0.000 2.594 82 A HA 0.322 4.642 4.320 0.000 0.000 0.287 82 A C 0.892 178.407 177.584 -0.115 0.000 1.227 82 A CA -0.326 51.644 52.037 -0.111 0.000 0.952 82 A CB -0.149 18.817 19.000 -0.057 0.000 1.161 82 A HN 0.199 nan 8.150 nan 0.000 0.524 83 L N -1.445 119.629 121.223 -0.248 0.000 3.717 83 L HA -0.280 4.060 4.340 0.000 0.000 0.411 83 L C -0.043 176.861 176.870 0.057 0.000 1.233 83 L CA 0.398 55.170 54.840 -0.114 0.000 0.917 83 L CB -2.083 40.039 42.059 0.106 0.000 1.902 83 L HN 0.597 nan 8.230 nan 0.000 0.894 84 F N -3.114 116.810 119.950 -0.044 0.000 3.057 84 F HA -0.215 4.313 4.527 0.000 0.000 0.287 84 F C 1.017 176.752 175.800 -0.107 0.000 0.834 84 F CA 0.880 58.812 58.000 -0.113 0.000 1.147 84 F CB -2.098 36.765 39.000 -0.229 0.000 1.245 84 F HN 0.182 nan 8.300 nan 0.000 0.509 85 V N -2.725 117.186 119.914 -0.005 0.000 3.083 85 V HA 0.633 4.753 4.120 0.000 0.000 0.306 85 V C -1.874 173.980 176.094 -0.399 0.000 1.077 85 V CA -2.424 59.769 62.300 -0.179 0.000 1.073 85 V CB 0.744 32.512 31.823 -0.091 0.000 1.081 85 V HN -0.120 nan 8.190 nan 0.000 0.474 86 P HA 0.237 nan 4.420 nan 0.000 0.264 86 P C -2.602 174.297 177.300 -0.669 0.000 1.193 86 P CA -0.549 62.030 63.100 -0.869 0.000 0.763 86 P CB -0.334 30.517 31.700 -1.415 0.000 0.810 87 P HA 0.104 nan 4.420 nan 0.000 0.269 87 P C -2.357 174.966 177.300 0.039 0.000 1.215 87 P CA -1.012 62.032 63.100 -0.095 0.000 0.780 87 P CB -0.804 30.858 31.700 -0.063 0.000 0.898 88 P HA -0.020 nan 4.420 nan 0.000 0.268 88 P C -0.162 177.257 177.300 0.198 0.000 1.205 88 P CA 0.819 64.103 63.100 0.306 0.000 0.771 88 P CB 0.075 31.890 31.700 0.192 0.000 0.858 89 D N -0.824 119.713 120.400 0.227 0.000 3.041 89 D HA -0.122 4.518 4.640 0.000 0.000 0.220 89 D C -0.538 175.824 176.300 0.103 0.000 1.157 89 D CA 1.061 55.142 54.000 0.136 0.000 0.876 89 D CB -1.889 38.961 40.800 0.083 0.000 1.107 89 D HN 0.336 nan 8.370 nan 0.000 0.422 90 T N 2.118 116.741 114.554 0.114 0.000 2.829 90 T HA 0.244 4.594 4.350 0.000 0.000 0.293 90 T C -2.107 172.627 174.700 0.056 0.000 0.970 90 T CA -0.541 61.578 62.100 0.033 0.000 1.168 90 T CB 0.997 69.816 68.868 -0.081 0.000 0.911 90 T HN -0.040 nan 8.240 nan 0.000 0.535 91 P HA 0.144 nan 4.420 nan 0.000 0.264 91 P C 0.346 177.660 177.300 0.023 0.000 1.193 91 P CA 0.062 63.179 63.100 0.028 0.000 0.763 91 P CB 0.133 31.841 31.700 0.012 0.000 0.810 92 N N -0.252 118.471 118.700 0.039 0.000 2.800 92 N HA -0.205 4.535 4.740 0.000 0.000 0.250 92 N C -0.408 175.126 175.510 0.040 0.000 1.078 92 N CA 0.499 53.572 53.050 0.039 0.000 0.804 92 N CB -1.268 37.230 38.487 0.019 0.000 1.135 92 N HN 0.516 nan 8.380 nan 0.000 0.565 93 A N 0.547 123.411 122.820 0.074 0.000 2.366 93 A HA 0.519 4.839 4.320 0.000 0.000 0.322 93 A C 1.093 178.778 177.584 0.168 0.000 1.397 93 A CA -0.524 51.589 52.037 0.127 0.000 0.984 93 A CB 0.292 19.406 19.000 0.190 0.000 1.149 93 A HN 0.283 nan 8.150 nan 0.000 0.540 94 L N 1.659 122.910 121.223 0.047 0.000 2.044 94 L HA 0.173 4.513 4.340 0.000 0.000 0.205 94 L C 1.249 178.045 176.870 -0.123 0.000 1.075 94 L CA 1.415 56.235 54.840 -0.034 0.000 0.747 94 L CB -0.234 41.761 42.059 -0.107 0.000 0.903 94 L HN 0.749 nan 8.230 nan 0.000 0.435 95 A N -1.158 121.557 122.820 -0.175 0.000 2.589 95 A HA 0.550 4.870 4.320 0.000 0.000 0.296 95 A C -2.292 175.305 177.584 0.021 0.000 1.062 95 A CA -0.433 51.440 52.037 -0.274 0.000 0.686 95 A CB 0.828 19.399 19.000 -0.715 0.000 1.282 95 A HN 0.258 nan 8.150 nan 0.000 0.404 96 W N 0.406 121.696 121.300 -0.017 0.000 3.217 96 W HA 0.688 5.348 4.660 0.000 0.000 0.323 96 W C -0.055 176.565 176.519 0.167 0.000 1.216 96 W CA -0.234 57.159 57.345 0.079 0.000 1.194 96 W CB 0.343 29.819 29.460 0.026 0.000 1.397 96 W HN 0.996 nan 8.180 nan 0.000 0.537 97 T N 0.183 115.032 114.554 0.492 0.000 2.816 97 T HA 0.679 5.029 4.350 0.000 0.000 0.282 97 T C 0.581 175.572 174.700 0.484 0.000 0.993 97 T CA -0.082 62.257 62.100 0.400 0.000 0.994 97 T CB 0.887 70.027 68.868 0.454 0.000 1.025 97 T HN 1.116 nan 8.240 nan 0.000 0.529 98 A N 1.378 124.414 122.820 0.359 0.000 2.366 98 A HA 0.531 4.851 4.320 0.000 0.000 0.250 98 A C 0.379 178.166 177.584 0.338 0.000 1.099 98 A CA -0.672 51.563 52.037 0.331 0.000 0.794 98 A CB -0.326 18.806 19.000 0.220 0.000 1.056 98 A HN 0.916 nan 8.150 nan 0.000 0.499 99 M N 0.994 120.765 119.600 0.285 0.000 2.146 99 M HA 0.431 4.911 4.480 0.000 0.000 0.352 99 M C -1.099 175.329 176.300 0.214 0.000 1.343 99 M CA 0.198 55.669 55.300 0.285 0.000 1.115 99 M CB -0.476 32.294 32.600 0.285 0.000 1.657 99 M HN 0.423 nan 8.290 nan 0.000 0.471 100 L N 5.182 126.530 121.223 0.208 0.000 2.317 100 L HA 0.518 4.858 4.340 0.000 0.000 0.281 100 L C 0.165 177.050 176.870 0.024 0.000 1.024 100 L CA -1.018 53.884 54.840 0.104 0.000 0.810 100 L CB 1.345 43.445 42.059 0.068 0.000 1.240 100 L HN 0.625 nan 8.230 nan 0.000 0.427 101 N N 1.300 120.000 118.700 -0.001 0.000 2.444 101 N HA 0.253 4.993 4.740 0.000 0.000 0.255 101 N C 0.051 175.525 175.510 -0.060 0.000 1.255 101 N CA -0.277 52.748 53.050 -0.043 0.000 0.933 101 N CB 1.005 39.479 38.487 -0.022 0.000 1.143 101 N HN 0.729 nan 8.380 nan 0.000 0.453 102 A N 0.050 122.822 122.820 -0.080 0.000 2.567 102 A HA 0.390 4.710 4.320 0.000 0.000 0.240 102 A C 1.380 178.935 177.584 -0.048 0.000 1.053 102 A CA 0.785 52.783 52.037 -0.065 0.000 0.755 102 A CB -0.849 18.113 19.000 -0.063 0.000 0.978 102 A HN 0.962 nan 8.150 nan 0.000 0.507 103 G N 1.652 110.422 108.800 -0.050 0.000 2.194 103 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 103 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 103 G C 0.064 174.936 174.900 -0.046 0.000 0.987 103 G CA 0.442 45.517 45.100 -0.041 0.000 0.635 103 G HN 0.849 nan 8.290 nan 0.000 0.520 104 E N 0.162 120.328 120.200 -0.056 0.000 2.250 104 E HA 0.699 5.049 4.350 0.000 0.000 0.265 104 E C -0.571 175.977 176.600 -0.085 0.000 1.033 104 E CA -0.314 56.057 56.400 -0.048 0.000 0.888 104 E CB 1.563 31.250 29.700 -0.021 0.000 1.151 104 E HN 0.138 nan 8.360 nan 0.000 0.412 105 S N -0.365 115.304 115.700 -0.052 0.000 2.541 105 S HA 0.742 5.212 4.470 0.000 0.000 0.280 105 S C -0.706 173.899 174.600 0.009 0.000 1.112 105 S CA -0.813 57.354 58.200 -0.056 0.000 0.925 105 S CB 1.994 65.168 63.200 -0.042 0.000 1.067 105 S HN 0.631 nan 8.310 nan 0.000 0.479 106 G N 0.885 109.718 108.800 0.056 0.000 2.704 106 G HA2 0.670 4.630 3.960 0.000 0.000 0.293 106 G HA3 0.670 4.630 3.960 0.000 0.000 0.293 106 G C -1.308 173.667 174.900 0.126 0.000 1.421 106 G CA -0.511 44.651 45.100 0.103 0.000 0.870 106 G HN 0.623 nan 8.290 nan 0.000 0.492 107 S N -1.561 114.194 115.700 0.092 0.000 2.671 107 S HA 0.836 5.306 4.470 0.000 0.000 0.299 107 S C -1.112 173.533 174.600 0.075 0.000 1.116 107 S CA -0.779 57.460 58.200 0.065 0.000 0.912 107 S CB 2.030 65.243 63.200 0.022 0.000 1.130 107 S HN 1.235 nan 8.310 nan 0.000 0.501 108 V N 1.255 121.211 119.914 0.070 0.000 2.808 108 V HA 0.664 4.784 4.120 0.000 0.000 0.308 108 V C -1.338 174.857 176.094 0.169 0.000 1.099 108 V CA -0.121 62.236 62.300 0.095 0.000 0.920 108 V CB 2.179 34.061 31.823 0.099 0.000 1.014 108 V HN 0.915 nan 8.190 nan 0.000 0.425 109 T N 7.989 122.624 114.554 0.134 0.000 2.786 109 T HA 0.791 5.141 4.350 0.000 0.000 0.283 109 T C -0.948 173.856 174.700 0.173 0.000 0.992 109 T CA -0.093 62.062 62.100 0.093 0.000 0.954 109 T CB 0.646 69.516 68.868 0.003 0.000 0.934 109 T HN 0.802 nan 8.240 nan 0.000 0.440 110 F N 0.261 120.178 119.950 -0.054 0.000 2.668 110 F HA 0.678 5.205 4.527 -0.000 0.000 0.309 110 F C -0.747 175.027 175.800 -0.044 0.000 1.117 110 F CA -1.717 56.255 58.000 -0.047 0.000 0.951 110 F CB 1.382 40.365 39.000 -0.028 0.000 1.323 110 F HN 0.368 nan 8.300 nan 0.000 0.451 111 R N 2.005 122.511 120.500 0.010 0.000 2.265 111 R HA 0.417 4.757 4.340 0.000 0.000 0.314 111 R C -0.285 176.032 176.300 0.027 0.000 1.053 111 R CA -0.079 55.973 56.100 -0.080 0.000 0.931 111 R CB 0.832 31.119 30.300 -0.022 0.000 1.024 111 R HN 0.987 nan 8.270 nan 0.000 0.457 112 T N 3.444 117.932 114.554 -0.110 0.000 2.903 112 T HA 0.188 4.538 4.350 0.000 0.000 0.314 112 T C -1.945 172.756 174.700 0.000 0.000 1.078 112 T CA -1.169 60.941 62.100 0.017 0.000 1.114 112 T CB 0.810 69.642 68.868 -0.060 0.000 0.987 112 T HN 0.478 nan 8.240 nan 0.000 0.548 113 P HA 0.384 nan 4.420 nan 0.000 0.289 113 P C -0.077 177.223 177.300 0.000 0.000 1.299 113 P CA -0.630 62.430 63.100 -0.066 0.000 0.766 113 P CB 0.427 31.977 31.700 -0.249 0.000 1.226 114 A N 0.404 123.275 122.820 0.085 0.000 2.475 114 A HA 0.268 4.588 4.320 0.000 0.000 0.239 114 A C -1.980 175.708 177.584 0.174 0.000 1.087 114 A CA -0.677 51.427 52.037 0.112 0.000 0.779 114 A CB -2.017 17.053 19.000 0.116 0.000 1.036 114 A HN 0.422 nan 8.150 nan 0.000 0.506 115 P HA 0.425 nan 4.420 nan 0.000 0.267 115 P C 0.469 177.898 177.300 0.216 0.000 1.200 115 P CA 1.224 64.419 63.100 0.159 0.000 0.772 115 P CB 0.697 32.452 31.700 0.093 0.000 0.855 116 G N 0.519 109.473 108.800 0.256 0.000 2.343 116 G HA2 0.300 4.260 3.960 0.000 0.000 0.289 116 G HA3 0.300 4.260 3.960 0.000 0.000 0.289 116 G C -1.606 173.365 174.900 0.118 0.000 1.295 116 G CA -0.547 44.625 45.100 0.119 0.000 0.869 116 G HN 0.411 nan 8.290 nan 0.000 0.522 117 T N 0.541 114.972 114.554 -0.205 0.000 2.807 117 T HA 0.718 5.068 4.350 0.000 0.000 0.279 117 T C -1.510 172.990 174.700 -0.333 0.000 0.993 117 T CA -0.012 62.034 62.100 -0.091 0.000 0.970 117 T CB 1.036 69.865 68.868 -0.064 0.000 0.950 117 T HN 0.438 nan 8.240 nan 0.000 0.441 118 Y N 1.185 121.505 120.300 0.033 0.000 2.492 118 Y HA 0.535 5.085 4.550 -0.000 0.000 0.346 118 Y C -0.276 175.614 175.900 -0.017 0.000 0.997 118 Y CA -1.201 56.906 58.100 0.011 0.000 1.025 118 Y CB 1.291 39.772 38.460 0.034 0.000 1.263 118 Y HN 0.416 nan 8.280 nan 0.000 0.454 119 L N 3.772 125.025 121.223 0.051 0.000 2.334 119 L HA 0.404 4.744 4.340 0.000 0.000 0.277 119 L C -0.939 175.849 176.870 -0.137 0.000 1.075 119 L CA -0.943 53.840 54.840 -0.095 0.000 0.804 119 L CB 0.714 42.699 42.059 -0.123 0.000 1.174 119 L HN 0.678 nan 8.230 nan 0.000 0.438 120 Y N 2.337 122.499 120.300 -0.230 0.000 2.429 120 Y HA 0.825 5.375 4.550 -0.000 0.000 0.342 120 Y C -0.392 175.305 175.900 -0.339 0.000 1.004 120 Y CA -1.395 56.385 58.100 -0.534 0.000 1.075 120 Y CB 0.931 38.839 38.460 -0.920 0.000 1.214 120 Y HN 0.451 nan 8.280 nan 0.000 0.455 121 I N 0.195 120.649 120.570 -0.194 0.000 3.264 121 I HA 0.778 4.948 4.170 0.000 0.000 0.315 121 I C -1.371 174.872 176.117 0.210 0.000 1.154 121 I CA -1.190 60.150 61.300 0.067 0.000 0.962 121 I CB 2.262 40.160 38.000 -0.170 0.000 1.265 121 I HN 0.846 nan 8.210 nan 0.000 0.463 122 C N 2.091 121.565 119.300 0.290 0.000 2.303 122 C HA 0.593 5.053 4.460 0.000 0.000 0.326 122 C C 1.485 176.583 174.990 0.181 0.000 1.285 122 C CA 0.447 59.625 59.018 0.266 0.000 1.675 122 C CB 0.605 28.502 27.740 0.262 0.000 2.289 122 C HN 0.945 nan 8.230 nan 0.000 0.512 123 T N 2.183 116.806 114.554 0.115 0.000 3.144 123 T HA 0.163 4.513 4.350 0.000 0.000 0.249 123 T C 0.238 174.940 174.700 0.002 0.000 1.089 123 T CA -0.189 61.928 62.100 0.029 0.000 0.989 123 T CB -0.374 68.461 68.868 -0.056 0.000 0.992 123 T HN 0.636 nan 8.240 nan 0.000 0.540 124 F N 3.920 123.801 119.950 -0.115 0.000 2.572 124 F HA 0.325 4.852 4.527 -0.000 0.000 0.370 124 F C -2.246 173.255 175.800 -0.498 0.000 1.103 124 F CA -2.500 55.292 58.000 -0.345 0.000 1.286 124 F CB 0.408 39.079 39.000 -0.550 0.000 1.105 124 F HN -0.025 nan 8.300 nan 0.000 0.583 125 P HA 0.085 nan 4.420 nan 0.000 0.259 125 P C 0.472 177.609 177.300 -0.271 0.000 1.163 125 P CA 1.687 64.334 63.100 -0.754 0.000 0.760 125 P CB 0.133 31.163 31.700 -1.117 0.000 0.762 126 G N 2.105 110.860 108.800 -0.074 0.000 2.234 126 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 126 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 126 G C 1.093 176.145 174.900 0.253 0.000 0.987 126 G CA 0.424 45.575 45.100 0.086 0.000 0.625 126 G HN 0.678 nan 8.290 nan 0.000 0.532 127 H N -1.767 117.364 119.070 0.101 0.000 2.363 127 H HA -0.032 4.524 4.556 0.000 0.000 0.301 127 H C 2.238 177.632 175.328 0.108 0.000 1.074 127 H CA 1.258 57.380 56.048 0.124 0.000 1.354 127 H CB -0.003 29.883 29.762 0.207 0.000 1.397 127 H HN 0.471 nan 8.280 nan 0.000 0.516 128 Y N 2.082 122.467 120.300 0.142 0.000 2.097 128 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 128 Y C 2.305 178.224 175.900 0.032 0.000 1.152 128 Y CA 1.173 59.311 58.100 0.062 0.000 1.136 128 Y CB -0.777 37.699 38.460 0.027 0.000 0.975 128 Y HN 0.060 nan 8.280 nan 0.000 0.498 129 L N -0.062 121.030 121.223 -0.217 0.000 2.127 129 L HA -0.238 4.102 4.340 0.000 0.000 0.211 129 L C 2.565 179.317 176.870 -0.197 0.000 1.089 129 L CA 1.415 56.075 54.840 -0.300 0.000 0.757 129 L CB -1.169 40.809 42.059 -0.135 0.000 0.899 129 L HN 0.407 nan 8.230 nan 0.000 0.434 130 A N -0.646 122.120 122.820 -0.091 0.000 2.168 130 A HA 0.162 4.482 4.320 0.000 0.000 0.215 130 A C 1.719 179.257 177.584 -0.077 0.000 1.152 130 A CA 1.056 53.055 52.037 -0.065 0.000 0.716 130 A CB -0.349 18.630 19.000 -0.035 0.000 0.794 130 A HN 0.578 nan 8.150 nan 0.000 0.465 131 G N -2.043 106.699 108.800 -0.097 0.000 2.148 131 G HA2 -0.210 3.750 3.960 0.000 0.000 0.203 131 G HA3 -0.210 3.750 3.960 0.000 0.000 0.203 131 G C 0.188 175.093 174.900 0.008 0.000 0.993 131 G CA 0.138 45.198 45.100 -0.066 0.000 0.661 131 G HN 0.523 nan 8.290 nan 0.000 0.518 132 M N 1.516 121.139 119.600 0.038 0.000 2.557 132 M HA 0.470 4.950 4.480 0.000 0.000 0.328 132 M C 0.453 176.885 176.300 0.221 0.000 1.423 132 M CA 0.253 55.561 55.300 0.013 0.000 1.418 132 M CB -0.316 32.218 32.600 -0.109 0.000 1.381 132 M HN 0.424 nan 8.290 nan 0.000 0.467 133 K N 2.593 123.160 120.400 0.279 0.000 2.617 133 K HA 0.924 5.244 4.320 0.000 0.000 0.293 133 K C -1.221 175.365 176.600 -0.023 0.000 1.034 133 K CA -1.207 55.208 56.287 0.212 0.000 0.884 133 K CB 1.334 33.932 32.500 0.164 0.000 1.541 133 K HN 0.485 nan 8.250 nan 0.000 0.409 134 G N -0.075 108.343 108.800 -0.638 0.000 2.608 134 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 134 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 134 G C -1.686 172.617 174.900 -0.994 0.000 1.425 134 G CA -0.641 43.952 45.100 -0.845 0.000 0.787 134 G HN 0.431 nan 8.290 nan 0.000 0.484 135 T N 0.666 114.990 114.554 -0.383 0.000 2.792 135 T HA 0.489 4.839 4.350 0.000 0.000 0.280 135 T C -0.788 174.050 174.700 0.230 0.000 0.990 135 T CA -0.271 61.780 62.100 -0.082 0.000 0.960 135 T CB 1.441 70.305 68.868 -0.007 0.000 0.939 135 T HN 0.530 nan 8.240 nan 0.000 0.439 136 L N 4.128 125.547 121.223 0.326 0.000 2.257 136 L HA 0.524 4.864 4.340 0.000 0.000 0.290 136 L C -0.109 176.933 176.870 0.287 0.000 1.044 136 L CA 0.166 55.224 54.840 0.364 0.000 0.810 136 L CB 0.923 43.219 42.059 0.394 0.000 1.193 136 L HN 0.541 nan 8.230 nan 0.000 0.425 137 T N 5.107 119.790 114.554 0.215 0.000 2.743 137 T HA 0.440 4.790 4.350 0.000 0.000 0.292 137 T C -0.351 174.450 174.700 0.169 0.000 0.972 137 T CA -0.323 61.888 62.100 0.185 0.000 0.967 137 T CB 0.847 69.789 68.868 0.123 0.000 0.926 137 T HN 0.357 nan 8.240 nan 0.000 0.459 138 V N 5.319 125.359 119.914 0.210 0.000 2.364 138 V HA 0.371 4.491 4.120 0.000 0.000 0.272 138 V C 1.074 177.240 176.094 0.119 0.000 1.036 138 V CA -0.866 61.522 62.300 0.147 0.000 0.880 138 V CB 0.725 32.629 31.823 0.136 0.000 0.991 138 V HN 1.052 nan 8.190 nan 0.000 0.460 139 T N 4.487 119.086 114.554 0.075 0.000 2.824 139 T HA 0.570 4.920 4.350 0.000 0.000 0.277 139 T C -2.372 172.355 174.700 0.045 0.000 0.975 139 T CA -1.845 60.289 62.100 0.057 0.000 0.966 139 T CB 1.476 70.369 68.868 0.040 0.000 1.054 139 T HN 0.406 nan 8.240 nan 0.000 0.533 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.116 63.100 0.027 0.000 0.800 140 P CB 0.000 31.713 31.700 0.023 0.000 0.726