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 1u69_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKNTICLWYD SAALEAATFY AETFPDSAVL AVHRAPXXXX XXXXXDVLTV DATA SEQUENCE EFRVXGIPCL GLNGGPAFRH SEAFSFQVAT DDQAETDRLW NAIVDNGGEE DATA SEQUENCE SACGWCRDKW GISWQITPRV LSEAIASPDR AAARRAFEAX XTXGRIDIAT DATA SEQUENCE IEKAFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.591 174.600 -0.015 0.000 1.055 3 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 4 K N 1.699 122.091 120.400 -0.013 0.000 2.097 4 K HA 0.075 4.395 4.320 0.000 0.000 0.206 4 K C 0.333 176.923 176.600 -0.017 0.000 1.049 4 K CA 1.602 57.881 56.287 -0.014 0.000 0.933 4 K CB 0.052 32.545 32.500 -0.011 0.000 0.717 4 K HN 0.479 nan 8.250 nan 0.000 0.442 5 N N -0.343 118.345 118.700 -0.019 0.000 2.410 5 N HA 0.245 4.985 4.740 0.000 0.000 0.287 5 N C -1.898 173.593 175.510 -0.030 0.000 1.044 5 N CA -0.373 52.663 53.050 -0.024 0.000 0.881 5 N CB 1.891 40.367 38.487 -0.019 0.000 1.405 5 N HN -0.065 nan 8.380 nan 0.000 0.490 6 T N 3.653 118.183 114.554 -0.041 0.000 2.841 6 T HA 0.436 4.786 4.350 0.000 0.000 0.283 6 T C 0.118 174.775 174.700 -0.071 0.000 1.000 6 T CA -0.559 61.507 62.100 -0.057 0.000 0.977 6 T CB 0.840 69.674 68.868 -0.057 0.000 0.979 6 T HN 0.286 nan 8.240 nan 0.000 0.446 7 I N 2.370 122.890 120.570 -0.084 0.000 2.436 7 I HA 0.148 4.319 4.170 0.000 0.000 0.289 7 I C 0.575 176.616 176.117 -0.128 0.000 1.083 7 I CA -0.504 60.727 61.300 -0.115 0.000 1.372 7 I CB 0.160 38.119 38.000 -0.067 0.000 1.408 7 I HN 0.702 nan 8.210 nan 0.000 0.516 8 C N 8.669 127.894 119.300 -0.126 0.000 2.281 8 C HA 0.622 5.082 4.460 0.000 0.000 0.325 8 C C -0.072 174.893 174.990 -0.042 0.000 1.282 8 C CA -0.557 58.430 59.018 -0.053 0.000 1.640 8 C CB -0.517 27.205 27.740 -0.030 0.000 2.288 8 C HN 0.647 nan 8.230 nan 0.000 0.507 9 L N 6.114 127.388 121.223 0.085 0.000 2.341 9 L HA 0.494 4.834 4.340 0.000 0.000 0.278 9 L C -0.253 176.731 176.870 0.190 0.000 1.005 9 L CA -0.482 54.434 54.840 0.126 0.000 0.818 9 L CB 1.260 43.426 42.059 0.179 0.000 1.259 9 L HN 0.679 nan 8.230 nan 0.000 0.418 10 W N 3.596 124.876 121.300 -0.033 0.000 2.287 10 W HA 0.322 4.982 4.660 -0.000 0.000 0.313 10 W C -1.330 175.086 176.519 -0.171 0.000 1.267 10 W CA -0.132 57.193 57.345 -0.034 0.000 1.201 10 W CB 0.944 30.354 29.460 -0.083 0.000 1.196 10 W HN 0.374 nan 8.180 nan 0.000 0.536 11 Y N 2.703 123.095 120.300 0.154 0.000 2.536 11 Y HA 0.115 4.665 4.550 -0.000 0.000 0.347 11 Y C 0.023 176.023 175.900 0.167 0.000 1.000 11 Y CA -0.878 57.357 58.100 0.225 0.000 1.051 11 Y CB 1.353 39.862 38.460 0.083 0.000 1.259 11 Y HN 0.214 nan 8.280 nan 0.000 0.468 12 D N 1.313 121.961 120.400 0.415 0.000 2.485 12 D HA 0.178 4.818 4.640 0.000 0.000 0.221 12 D C 0.118 176.559 176.300 0.234 0.000 1.112 12 D CA 0.402 54.579 54.000 0.296 0.000 0.911 12 D CB 0.000 40.970 40.800 0.283 0.000 1.019 12 D HN 0.657 nan 8.370 nan 0.000 0.516 13 S N 2.129 117.920 115.700 0.152 0.000 3.641 13 S HA -0.223 4.247 4.470 0.000 0.000 0.346 13 S C 0.428 175.077 174.600 0.081 0.000 1.074 13 S CA 0.841 59.096 58.200 0.091 0.000 1.026 13 S CB -1.969 61.284 63.200 0.087 0.000 0.908 13 S HN 0.931 nan 8.310 nan 0.000 0.479 14 A N -1.467 121.386 122.820 0.055 0.000 2.554 14 A HA 0.835 5.155 4.320 0.000 0.000 0.266 14 A C 1.601 178.874 177.584 -0.518 0.000 0.938 14 A CA 0.714 52.708 52.037 -0.072 0.000 1.045 14 A CB -0.563 18.565 19.000 0.214 0.000 1.198 14 A HN 1.735 nan 8.150 nan 0.000 0.528 15 A N 0.114 122.616 122.820 -0.529 0.000 1.908 15 A HA -0.068 4.253 4.320 0.000 0.000 0.218 15 A C 1.943 179.055 177.584 -0.786 0.000 1.181 15 A CA 1.972 53.462 52.037 -0.912 0.000 0.627 15 A CB -0.431 18.349 19.000 -0.367 0.000 0.818 15 A HN 1.015 nan 8.150 nan 0.000 0.445 16 L N -0.051 120.893 121.223 -0.465 0.000 2.056 16 L HA -0.088 4.252 4.340 0.000 0.000 0.207 16 L C 2.259 178.872 176.870 -0.428 0.000 1.078 16 L CA 2.574 57.186 54.840 -0.381 0.000 0.749 16 L CB -0.699 41.229 42.059 -0.218 0.000 0.901 16 L HN 0.613 nan 8.230 nan 0.000 0.433 17 E N -0.558 119.408 120.200 -0.389 0.000 2.058 17 E HA -0.255 4.095 4.350 0.000 0.000 0.194 17 E C 2.067 178.313 176.600 -0.591 0.000 0.997 17 E CA 1.287 57.506 56.400 -0.302 0.000 0.801 17 E CB -0.148 29.508 29.700 -0.074 0.000 0.746 17 E HN 0.599 nan 8.360 nan 0.000 0.450 18 A N 1.218 123.299 122.820 -1.232 0.000 1.877 18 A HA -0.094 4.226 4.320 0.000 0.000 0.216 18 A C 2.426 179.043 177.584 -1.612 0.000 1.186 18 A CA 1.889 52.691 52.037 -2.058 0.000 0.620 18 A CB -0.877 16.675 19.000 -2.414 0.000 0.822 18 A HN 0.423 nan 8.150 nan 0.000 0.443 19 A N -1.101 120.939 122.820 -1.301 0.000 1.933 19 A HA -0.097 4.223 4.320 0.000 0.000 0.218 19 A C 2.298 179.569 177.584 -0.522 0.000 1.175 19 A CA 2.351 53.728 52.037 -1.099 0.000 0.628 19 A CB -1.236 17.101 19.000 -1.104 0.000 0.814 19 A HN 0.439 nan 8.150 nan 0.000 0.444 20 T N -0.938 113.366 114.554 -0.417 0.000 2.737 20 T HA -0.100 4.250 4.350 0.000 0.000 0.265 20 T C 1.605 176.238 174.700 -0.113 0.000 1.038 20 T CA 1.473 63.455 62.100 -0.197 0.000 1.144 20 T CB -0.384 68.394 68.868 -0.150 0.000 0.866 20 T HN 0.487 nan 8.240 nan 0.000 0.434 21 F N 1.398 121.178 119.950 -0.283 0.000 2.095 21 F HA -0.177 4.350 4.527 0.001 0.000 0.298 21 F C 1.927 177.707 175.800 -0.034 0.000 1.104 21 F CA 1.156 59.073 58.000 -0.139 0.000 1.232 21 F CB -0.557 38.433 39.000 -0.017 0.000 0.987 21 F HN 0.153 nan 8.300 nan 0.000 0.475 22 Y N 0.489 120.753 120.300 -0.059 0.000 2.181 22 Y HA -0.081 4.469 4.550 0.001 0.000 0.288 22 Y C 2.681 178.573 175.900 -0.013 0.000 1.146 22 Y CA 0.576 58.697 58.100 0.035 0.000 1.164 22 Y CB -1.826 36.809 38.460 0.291 0.000 0.982 22 Y HN 0.169 nan 8.280 nan 0.000 0.515 23 A N 0.639 123.517 122.820 0.096 0.000 1.972 23 A HA -0.187 4.133 4.320 0.000 0.000 0.219 23 A C 2.066 179.624 177.584 -0.043 0.000 1.169 23 A CA 1.757 53.825 52.037 0.052 0.000 0.635 23 A CB -0.649 18.365 19.000 0.023 0.000 0.810 23 A HN 0.640 nan 8.150 nan 0.000 0.446 24 E N -1.562 118.555 120.200 -0.138 0.000 2.478 24 E HA -0.002 4.348 4.350 0.000 0.000 0.194 24 E C 1.177 177.597 176.600 -0.299 0.000 1.045 24 E CA 1.126 57.422 56.400 -0.173 0.000 0.868 24 E CB -0.229 29.390 29.700 -0.135 0.000 0.885 24 E HN 0.404 nan 8.360 nan 0.000 0.505 25 T N 0.015 114.274 114.554 -0.493 0.000 3.046 25 T HA 0.167 4.517 4.350 0.000 0.000 0.242 25 T C -0.125 174.155 174.700 -0.700 0.000 1.018 25 T CA 0.300 61.924 62.100 -0.792 0.000 1.131 25 T CB 0.050 68.036 68.868 -1.471 0.000 0.904 25 T HN 0.012 nan 8.240 nan 0.000 0.459 26 F N 1.984 121.827 119.950 -0.178 0.000 2.507 26 F HA 0.523 5.050 4.527 0.000 0.000 0.327 26 F C -2.213 173.545 175.800 -0.071 0.000 1.068 26 F CA -2.923 55.004 58.000 -0.121 0.000 0.965 26 F CB 0.700 39.629 39.000 -0.118 0.000 1.192 26 F HN -0.175 nan 8.300 nan 0.000 0.476 27 P HA 0.058 nan 4.420 nan 0.000 0.274 27 P C -0.380 176.962 177.300 0.071 0.000 1.246 27 P CA -0.057 63.086 63.100 0.072 0.000 0.795 27 P CB 0.637 32.368 31.700 0.052 0.000 1.006 28 D N -0.788 119.638 120.400 0.044 0.000 2.686 28 D HA -0.143 4.498 4.640 0.000 0.000 0.235 28 D C -1.034 175.298 176.300 0.052 0.000 1.160 28 D CA 0.988 55.010 54.000 0.036 0.000 0.645 28 D CB -1.442 39.370 40.800 0.020 0.000 1.039 28 D HN 0.280 nan 8.370 nan 0.000 0.423 29 S N -0.620 115.126 115.700 0.076 0.000 2.536 29 S HA 0.972 5.442 4.470 0.000 0.000 0.287 29 S C -0.561 174.101 174.600 0.104 0.000 1.101 29 S CA -0.175 58.095 58.200 0.117 0.000 0.950 29 S CB 2.292 65.604 63.200 0.186 0.000 1.056 29 S HN 0.725 nan 8.310 nan 0.000 0.481 30 A N 1.462 124.361 122.820 0.132 0.000 2.594 30 A HA 0.662 4.982 4.320 0.000 0.000 0.296 30 A C -1.425 176.240 177.584 0.136 0.000 1.056 30 A CA -0.617 51.478 52.037 0.097 0.000 0.693 30 A CB 0.776 19.814 19.000 0.064 0.000 1.278 30 A HN 0.603 nan 8.150 nan 0.000 0.408 31 V N 3.043 123.004 119.914 0.079 0.000 2.461 31 V HA 0.260 4.380 4.120 0.000 0.000 0.275 31 V C 0.902 177.030 176.094 0.057 0.000 1.047 31 V CA 0.097 62.442 62.300 0.076 0.000 0.955 31 V CB 0.804 32.620 31.823 -0.012 0.000 0.988 31 V HN 0.812 nan 8.190 nan 0.000 0.471 32 L N 3.736 125.005 121.223 0.077 0.000 2.362 32 L HA 0.605 4.945 4.340 0.000 0.000 0.204 32 L C 0.836 177.704 176.870 -0.004 0.000 1.060 32 L CA 0.746 55.611 54.840 0.042 0.000 0.827 32 L CB 0.126 42.220 42.059 0.059 0.000 1.027 32 L HN 0.732 nan 8.230 nan 0.000 0.474 33 A N -0.390 122.408 122.820 -0.037 0.000 2.594 33 A HA 0.657 4.977 4.320 0.000 0.000 0.296 33 A C -1.484 175.928 177.584 -0.286 0.000 1.061 33 A CA -0.390 51.544 52.037 -0.173 0.000 0.689 33 A CB 1.572 20.458 19.000 -0.191 0.000 1.280 33 A HN -0.198 nan 8.150 nan 0.000 0.406 34 V N 3.202 122.884 119.914 -0.386 0.000 2.540 34 V HA 0.589 4.709 4.120 0.000 0.000 0.302 34 V C -0.870 174.956 176.094 -0.446 0.000 1.035 34 V CA -0.612 61.496 62.300 -0.321 0.000 0.873 34 V CB 1.734 33.462 31.823 -0.159 0.000 0.992 34 V HN 0.906 nan 8.190 nan 0.000 0.428 35 H N 3.406 122.472 119.070 -0.006 0.000 2.600 35 H HA 0.656 5.212 4.556 0.000 0.000 0.357 35 H C -0.494 174.826 175.328 -0.014 0.000 1.106 35 H CA -0.802 55.241 56.048 -0.008 0.000 1.193 35 H CB 2.263 32.022 29.762 -0.005 0.000 1.594 35 H HN 0.486 nan 8.280 nan 0.000 0.526 36 R N 0.491 121.056 120.500 0.108 0.000 2.596 36 R HA 0.547 4.887 4.340 0.000 0.000 0.267 36 R C -0.017 176.311 176.300 0.047 0.000 1.026 36 R CA -0.696 55.435 56.100 0.053 0.000 1.087 36 R CB 0.869 31.187 30.300 0.031 0.000 1.132 36 R HN 0.747 nan 8.270 nan 0.000 0.531 37 A N 2.890 125.725 122.820 0.024 0.000 2.531 37 A HA 0.287 4.608 4.320 0.000 0.000 0.236 37 A C -1.506 176.086 177.584 0.013 0.000 1.062 37 A CA -0.827 51.218 52.037 0.014 0.000 0.760 37 A CB -0.887 18.119 19.000 0.008 0.000 0.995 37 A HN 0.556 nan 8.150 nan 0.000 0.501 49 V N 3.452 123.357 119.914 -0.016 0.000 2.458 49 V HA -0.035 4.086 4.120 0.000 0.000 0.287 49 V C 1.507 177.593 176.094 -0.014 0.000 1.009 49 V CA 0.448 62.736 62.300 -0.020 0.000 1.091 49 V CB 1.214 33.009 31.823 -0.047 0.000 0.960 49 V HN 0.128 nan 8.190 nan 0.000 0.476 50 L N 5.543 126.770 121.223 0.006 0.000 2.200 50 L HA 0.251 4.591 4.340 0.000 0.000 0.200 50 L C 1.188 178.057 176.870 -0.002 0.000 1.072 50 L CA 1.780 56.617 54.840 -0.004 0.000 0.787 50 L CB 0.179 42.241 42.059 0.006 0.000 0.957 50 L HN 0.878 nan 8.230 nan 0.000 0.459 51 T N -2.786 111.802 114.554 0.057 0.000 2.896 51 T HA 0.687 5.037 4.350 0.000 0.000 0.297 51 T C -0.925 173.843 174.700 0.112 0.000 1.108 51 T CA -0.687 61.467 62.100 0.089 0.000 1.004 51 T CB 1.773 70.714 68.868 0.122 0.000 1.159 51 T HN -0.147 nan 8.240 nan 0.000 0.499 52 V N 1.580 121.572 119.914 0.131 0.000 2.577 52 V HA 0.448 4.568 4.120 0.000 0.000 0.303 52 V C -0.312 175.950 176.094 0.280 0.000 1.042 52 V CA -0.856 61.522 62.300 0.128 0.000 0.872 52 V CB 1.623 33.466 31.823 0.033 0.000 0.998 52 V HN 0.988 nan 8.190 nan 0.000 0.423 53 E N 4.782 125.103 120.200 0.203 0.000 2.227 53 E HA 0.664 5.014 4.350 0.000 0.000 0.282 53 E C -1.054 175.704 176.600 0.263 0.000 1.015 53 E CA -0.198 56.311 56.400 0.180 0.000 0.823 53 E CB 1.531 31.309 29.700 0.130 0.000 1.081 53 E HN 0.605 nan 8.360 nan 0.000 0.396 54 F N -0.240 119.741 119.950 0.052 0.000 2.686 54 F HA 0.584 5.111 4.527 0.001 0.000 0.311 54 F C -1.192 174.651 175.800 0.071 0.000 1.128 54 F CA -1.380 56.654 58.000 0.056 0.000 0.946 54 F CB 1.407 40.448 39.000 0.067 0.000 1.336 54 F HN 0.184 nan 8.300 nan 0.000 0.457 55 R N 2.093 122.725 120.500 0.220 0.000 2.599 55 R HA 0.854 5.195 4.340 0.000 0.000 0.295 55 R C -1.941 174.464 176.300 0.174 0.000 0.963 55 R CA -0.654 55.498 56.100 0.087 0.000 0.883 55 R CB 2.186 32.520 30.300 0.058 0.000 1.171 55 R HN 0.755 nan 8.270 nan 0.000 0.450 59 I N 3.761 124.305 120.570 -0.043 0.000 2.452 59 I HA 0.279 4.449 4.170 0.000 0.000 0.287 59 I C -2.085 173.997 176.117 -0.059 0.000 1.079 59 I CA -2.593 58.688 61.300 -0.030 0.000 1.387 59 I CB 0.673 38.674 38.000 0.002 0.000 1.404 59 I HN -0.001 nan 8.210 nan 0.000 0.522 60 P HA 0.240 nan 4.420 nan 0.000 0.282 60 P C -0.876 176.319 177.300 -0.175 0.000 1.262 60 P CA -0.182 62.857 63.100 -0.103 0.000 0.773 60 P CB 0.939 32.603 31.700 -0.060 0.000 0.879 61 C N 3.673 122.755 119.300 -0.363 0.000 2.779 61 C HA 0.696 5.157 4.460 0.000 0.000 0.314 61 C C -0.326 174.354 174.990 -0.517 0.000 1.231 61 C CA -0.465 58.216 59.018 -0.562 0.000 1.652 61 C CB 1.618 28.669 27.740 -1.148 0.000 2.198 61 C HN 0.524 nan 8.230 nan 0.000 0.483 62 L N 1.727 122.784 121.223 -0.277 0.000 2.406 62 L HA 0.753 5.093 4.340 0.000 0.000 0.272 62 L C -0.014 176.973 176.870 0.195 0.000 0.980 62 L CA 0.226 55.056 54.840 -0.015 0.000 0.831 62 L CB 1.312 43.373 42.059 0.004 0.000 1.253 62 L HN 0.882 nan 8.230 nan 0.000 0.406 63 G N 4.406 113.473 108.800 0.445 0.000 2.343 63 G HA2 0.537 4.497 3.960 0.000 0.000 0.319 63 G HA3 0.537 4.497 3.960 0.000 0.000 0.319 63 G C -1.670 173.372 174.900 0.237 0.000 1.126 63 G CA -0.446 44.966 45.100 0.520 0.000 0.889 63 G HN 0.596 nan 8.290 nan 0.000 0.457 64 L N 2.157 123.467 121.223 0.145 0.000 2.313 64 L HA 0.497 4.837 4.340 0.000 0.000 0.283 64 L C -0.647 176.091 176.870 -0.220 0.000 1.013 64 L CA -1.040 53.726 54.840 -0.124 0.000 0.816 64 L CB 1.505 43.355 42.059 -0.348 0.000 1.236 64 L HN 0.320 nan 8.230 nan 0.000 0.419 65 N N 4.213 122.810 118.700 -0.171 0.000 2.482 65 N HA 0.359 5.099 4.740 0.000 0.000 0.242 65 N C 0.535 175.895 175.510 -0.249 0.000 1.100 65 N CA 0.281 53.244 53.050 -0.144 0.000 0.946 65 N CB 1.368 39.822 38.487 -0.054 0.000 1.227 65 N HN 0.878 nan 8.380 nan 0.000 0.508 66 G N 0.103 108.642 108.800 -0.435 0.000 3.735 66 G HA2 0.441 4.402 3.960 0.000 0.000 0.283 66 G HA3 0.441 4.402 3.960 0.000 0.000 0.283 66 G C 0.700 175.759 174.900 0.265 0.000 1.007 66 G CA 0.118 45.045 45.100 -0.289 0.000 0.821 66 G HN 0.758 nan 8.290 nan 0.000 0.505 67 G N 0.813 109.748 108.800 0.225 0.000 2.782 67 G HA2 -0.141 3.819 3.960 0.000 0.000 0.228 67 G HA3 -0.141 3.819 3.960 0.000 0.000 0.228 67 G C -1.514 173.618 174.900 0.388 0.000 1.372 67 G CA -0.162 45.099 45.100 0.268 0.000 0.862 67 G HN 0.081 nan 8.290 nan 0.000 0.547 68 P HA 0.215 nan 4.420 nan 0.000 0.245 68 P C 1.687 178.968 177.300 -0.032 0.000 1.212 68 P CA 1.442 64.618 63.100 0.127 0.000 0.774 68 P CB -0.090 31.651 31.700 0.069 0.000 0.999 69 A N -0.558 122.185 122.820 -0.129 0.000 1.948 69 A HA -0.125 4.195 4.320 0.000 0.000 0.220 69 A C 0.692 177.711 177.584 -0.941 0.000 1.177 69 A CA 1.337 53.035 52.037 -0.565 0.000 0.636 69 A CB -1.057 17.499 19.000 -0.741 0.000 0.815 69 A HN 0.151 nan 8.150 nan 0.000 0.449 70 F N -1.505 118.103 119.950 -0.569 0.000 2.508 70 F HA 0.597 5.124 4.527 0.001 0.000 0.325 70 F C 0.423 175.981 175.800 -0.404 0.000 1.090 70 F CA -0.887 56.734 58.000 -0.632 0.000 0.945 70 F CB 1.487 39.832 39.000 -1.092 0.000 1.156 70 F HN 0.027 nan 8.300 nan 0.000 0.463 71 R N 2.320 122.757 120.500 -0.105 0.000 2.562 71 R HA 0.341 4.681 4.340 0.000 0.000 0.298 71 R C -0.678 175.558 176.300 -0.106 0.000 0.961 71 R CA -0.718 55.338 56.100 -0.073 0.000 0.881 71 R CB 0.861 31.155 30.300 -0.010 0.000 1.159 71 R HN 0.672 nan 8.270 nan 0.000 0.450 72 H N 0.878 120.001 119.070 0.090 0.000 2.771 72 H HA 0.128 4.684 4.556 0.000 0.000 0.364 72 H C 0.149 175.535 175.328 0.097 0.000 1.133 72 H CA 0.605 56.711 56.048 0.097 0.000 1.423 72 H CB 1.451 31.295 29.762 0.137 0.000 1.425 72 H HN 0.699 nan 8.280 nan 0.000 0.606 73 S N 0.580 116.423 115.700 0.239 0.000 2.651 73 S HA 0.187 4.657 4.470 0.000 0.000 0.279 73 S C 0.506 175.223 174.600 0.195 0.000 1.148 73 S CA -0.930 57.373 58.200 0.171 0.000 0.837 73 S CB 1.703 64.966 63.200 0.104 0.000 1.138 73 S HN 0.483 nan 8.310 nan 0.000 0.478 74 E N 0.763 121.064 120.200 0.168 0.000 2.463 74 E HA 0.077 4.427 4.350 0.000 0.000 0.201 74 E C 1.954 178.688 176.600 0.223 0.000 1.045 74 E CA 1.018 57.562 56.400 0.240 0.000 0.872 74 E CB -0.539 29.206 29.700 0.077 0.000 0.797 74 E HN 0.701 nan 8.360 nan 0.000 0.538 75 A N 0.538 123.449 122.820 0.152 0.000 1.986 75 A HA -0.152 4.168 4.320 0.000 0.000 0.220 75 A C 0.821 178.503 177.584 0.163 0.000 1.171 75 A CA 0.891 53.007 52.037 0.133 0.000 0.640 75 A CB -0.317 18.741 19.000 0.097 0.000 0.811 75 A HN 0.329 nan 8.150 nan 0.000 0.451 76 F N 0.301 120.262 119.950 0.019 0.000 2.495 76 F HA 0.579 5.106 4.527 0.000 0.000 0.327 76 F C -0.122 175.587 175.800 -0.152 0.000 1.103 76 F CA -0.439 57.505 58.000 -0.093 0.000 0.949 76 F CB 1.872 40.782 39.000 -0.150 0.000 1.142 76 F HN 0.095 nan 8.300 nan 0.000 0.457 77 S N 3.924 118.759 115.700 -1.441 0.000 2.550 77 S HA 0.637 5.108 4.470 0.000 0.000 0.270 77 S C -1.570 172.094 174.600 -1.560 0.000 1.145 77 S CA -0.795 56.541 58.200 -1.441 0.000 0.852 77 S CB 1.178 63.866 63.200 -0.853 0.000 1.119 77 S HN 0.447 nan 8.310 nan 0.000 0.465 78 F N 1.762 120.996 119.950 -1.193 0.000 2.411 78 F HA 0.488 5.015 4.527 0.000 0.000 0.355 78 F C 0.762 176.253 175.800 -0.514 0.000 1.117 78 F CA -0.246 57.264 58.000 -0.816 0.000 1.139 78 F CB 1.473 39.836 39.000 -1.063 0.000 1.120 78 F HN 0.722 nan 8.300 nan 0.000 0.493 79 Q N 3.619 123.314 119.800 -0.175 0.000 2.340 79 Q HA 0.532 4.872 4.340 0.000 0.000 0.259 79 Q C -1.572 174.402 176.000 -0.044 0.000 0.964 79 Q CA -0.518 55.196 55.803 -0.148 0.000 0.900 79 Q CB 1.227 29.860 28.738 -0.176 0.000 1.228 79 Q HN 0.512 nan 8.270 nan 0.000 0.449 80 V N 3.203 123.124 119.914 0.011 0.000 2.370 80 V HA 0.530 4.651 4.120 0.000 0.000 0.279 80 V C -0.048 176.063 176.094 0.029 0.000 1.029 80 V CA -0.760 61.557 62.300 0.028 0.000 0.870 80 V CB 1.171 33.044 31.823 0.084 0.000 0.984 80 V HN 0.871 nan 8.190 nan 0.000 0.451 81 A N 4.254 127.082 122.820 0.013 0.000 2.354 81 A HA 0.657 4.977 4.320 0.000 0.000 0.281 81 A C 0.574 178.173 177.584 0.024 0.000 1.174 81 A CA -0.171 51.873 52.037 0.012 0.000 0.828 81 A CB 0.111 19.111 19.000 0.000 0.000 1.099 81 A HN 0.943 nan 8.150 nan 0.000 0.516 82 T N -0.625 113.946 114.554 0.028 0.000 2.918 82 T HA 0.537 4.887 4.350 0.000 0.000 0.286 82 T C -0.240 174.469 174.700 0.014 0.000 1.026 82 T CA -0.618 61.502 62.100 0.032 0.000 1.031 82 T CB 1.640 70.537 68.868 0.049 0.000 1.046 82 T HN 0.386 nan 8.240 nan 0.000 0.479 83 D N 0.747 121.155 120.400 0.013 0.000 2.355 83 D HA 0.187 4.827 4.640 0.000 0.000 0.206 83 D C 0.111 176.410 176.300 -0.001 0.000 1.010 83 D CA 0.660 54.661 54.000 0.003 0.000 0.875 83 D CB 0.285 41.087 40.800 0.005 0.000 0.966 83 D HN 0.870 nan 8.370 nan 0.000 0.512 84 D N -1.964 118.438 120.400 0.002 0.000 2.692 84 D HA 0.065 4.705 4.640 0.000 0.000 0.290 84 D C 0.590 176.889 176.300 -0.002 0.000 1.281 84 D CA -0.599 53.399 54.000 -0.002 0.000 0.804 84 D CB 0.822 41.621 40.800 -0.002 0.000 1.331 84 D HN -0.358 nan 8.370 nan 0.000 0.432 85 Q N 0.056 119.852 119.800 -0.008 0.000 2.167 85 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 85 Q C 1.898 177.896 176.000 -0.003 0.000 0.970 85 Q CA 2.461 58.256 55.803 -0.013 0.000 0.855 85 Q CB -0.580 28.147 28.738 -0.019 0.000 0.911 85 Q HN 0.589 nan 8.270 nan 0.000 0.438 86 A N 0.307 123.128 122.820 0.001 0.000 1.902 86 A HA -0.239 4.081 4.320 0.000 0.000 0.217 86 A C 2.025 179.618 177.584 0.015 0.000 1.181 86 A CA 1.753 53.794 52.037 0.007 0.000 0.623 86 A CB -0.682 18.320 19.000 0.004 0.000 0.818 86 A HN 0.590 nan 8.150 nan 0.000 0.443 87 E N -0.900 119.311 120.200 0.018 0.000 2.072 87 E HA -0.122 4.228 4.350 0.000 0.000 0.190 87 E C 1.950 178.582 176.600 0.053 0.000 0.982 87 E CA 1.407 57.825 56.400 0.030 0.000 0.803 87 E CB -0.130 29.588 29.700 0.031 0.000 0.755 87 E HN 0.536 nan 8.360 nan 0.000 0.453 88 T N 1.396 115.979 114.554 0.047 0.000 2.652 88 T HA -0.166 4.184 4.350 0.000 0.000 0.267 88 T C 1.214 175.974 174.700 0.100 0.000 1.039 88 T CA 1.630 63.770 62.100 0.066 0.000 1.153 88 T CB -0.385 68.491 68.868 0.012 0.000 0.863 88 T HN 0.215 nan 8.240 nan 0.000 0.428 89 D N 0.408 120.843 120.400 0.057 0.000 2.117 89 D HA -0.042 4.598 4.640 0.000 0.000 0.198 89 D C 2.216 178.593 176.300 0.128 0.000 0.982 89 D CA 0.783 54.833 54.000 0.083 0.000 0.828 89 D CB -0.319 40.502 40.800 0.035 0.000 0.967 89 D HN 0.295 nan 8.370 nan 0.000 0.464 90 R N 0.388 120.933 120.500 0.075 0.000 2.073 90 R HA -0.067 4.274 4.340 0.000 0.000 0.234 90 R C 2.318 178.638 176.300 0.034 0.000 1.134 90 R CA 0.895 57.020 56.100 0.040 0.000 0.952 90 R CB -0.220 30.081 30.300 0.002 0.000 0.850 90 R HN 0.180 nan 8.270 nan 0.000 0.433 91 L N -0.631 120.630 121.223 0.064 0.000 2.072 91 L HA -0.174 4.166 4.340 0.000 0.000 0.205 91 L C 2.546 179.487 176.870 0.118 0.000 1.079 91 L CA 0.978 55.844 54.840 0.044 0.000 0.752 91 L CB -0.833 41.310 42.059 0.140 0.000 0.906 91 L HN 0.460 nan 8.230 nan 0.000 0.436 92 W N 2.097 123.409 121.300 0.020 0.000 2.317 92 W HA -0.268 4.392 4.660 0.001 0.000 0.318 92 W C 2.197 178.732 176.519 0.028 0.000 1.227 92 W CA 2.005 59.374 57.345 0.040 0.000 1.269 92 W CB -0.341 29.148 29.460 0.048 0.000 1.155 92 W HN 0.275 nan 8.180 nan 0.000 0.484 93 N N 0.715 119.569 118.700 0.257 0.000 2.166 93 N HA -0.146 4.594 4.740 0.000 0.000 0.186 93 N C 1.898 177.419 175.510 0.018 0.000 1.019 93 N CA 2.241 55.370 53.050 0.132 0.000 0.856 93 N CB -1.120 37.451 38.487 0.140 0.000 0.993 93 N HN 0.202 nan 8.380 nan 0.000 0.426 94 A N 0.983 123.806 122.820 0.005 0.000 1.877 94 A HA -0.083 4.238 4.320 0.000 0.000 0.216 94 A C 2.328 179.972 177.584 0.101 0.000 1.186 94 A CA 1.054 53.100 52.037 0.015 0.000 0.620 94 A CB -0.643 18.279 19.000 -0.129 0.000 0.822 94 A HN 0.221 nan 8.150 nan 0.000 0.443 95 I N -0.868 119.695 120.570 -0.011 0.000 2.233 95 I HA -0.161 4.009 4.170 0.000 0.000 0.243 95 I C 2.352 178.389 176.117 -0.132 0.000 1.093 95 I CA 0.935 62.219 61.300 -0.026 0.000 1.380 95 I CB -0.256 37.646 38.000 -0.163 0.000 1.067 95 I HN 0.144 nan 8.210 nan 0.000 0.413 96 V N 0.781 120.545 119.914 -0.249 0.000 2.307 96 V HA -0.259 3.861 4.120 0.000 0.000 0.245 96 V C 1.831 177.832 176.094 -0.155 0.000 1.045 96 V CA 1.912 64.049 62.300 -0.272 0.000 1.024 96 V CB -0.634 30.924 31.823 -0.441 0.000 0.651 96 V HN 0.394 nan 8.190 nan 0.000 0.449 97 D N -0.104 120.235 120.400 -0.102 0.000 2.312 97 D HA -0.073 4.567 4.640 0.000 0.000 0.211 97 D C 1.279 177.519 176.300 -0.101 0.000 0.964 97 D CA 0.657 54.617 54.000 -0.068 0.000 0.877 97 D CB -0.444 40.344 40.800 -0.021 0.000 0.924 97 D HN 0.411 nan 8.370 nan 0.000 0.515 98 N N 0.148 118.760 118.700 -0.147 0.000 3.250 98 N HA 0.228 4.968 4.740 0.000 0.000 0.307 98 N C 0.729 176.021 175.510 -0.362 0.000 1.355 98 N CA 0.307 53.196 53.050 -0.268 0.000 1.192 98 N CB -0.367 37.860 38.487 -0.434 0.000 1.478 98 N HN 0.078 nan 8.380 nan 0.000 0.543 99 G N -0.417 108.229 108.800 -0.256 0.000 2.153 99 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 99 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 99 G C 0.538 175.296 174.900 -0.237 0.000 0.994 99 G CA 0.182 45.128 45.100 -0.258 0.000 0.698 99 G HN 0.745 nan 8.290 nan 0.000 0.521 100 G N -1.403 107.276 108.800 -0.201 0.000 2.606 100 G HA2 0.667 4.627 3.960 0.000 0.000 0.262 100 G HA3 0.667 4.627 3.960 0.000 0.000 0.262 100 G C -0.565 174.271 174.900 -0.108 0.000 1.394 100 G CA -0.251 44.764 45.100 -0.143 0.000 1.044 100 G HN 0.267 nan 8.290 nan 0.000 0.553 101 E N -0.255 119.887 120.200 -0.096 0.000 2.343 101 E HA 0.228 4.578 4.350 0.000 0.000 0.278 101 E C -0.927 175.604 176.600 -0.115 0.000 0.910 101 E CA -0.457 55.903 56.400 -0.067 0.000 0.757 101 E CB 2.381 32.076 29.700 -0.009 0.000 1.218 101 E HN 0.575 nan 8.360 nan 0.000 0.435 102 E N 0.805 120.966 120.200 -0.065 0.000 2.366 102 E HA 0.376 4.727 4.350 0.000 0.000 0.266 102 E C -0.174 176.510 176.600 0.140 0.000 1.051 102 E CA 0.001 56.410 56.400 0.016 0.000 0.884 102 E CB 1.569 31.433 29.700 0.273 0.000 1.006 102 E HN 0.243 nan 8.360 nan 0.000 0.417 103 S N 0.184 116.045 115.700 0.268 0.000 2.971 103 S HA 0.723 5.193 4.470 0.000 0.000 0.320 103 S C -1.343 173.459 174.600 0.337 0.000 1.111 103 S CA -0.374 57.982 58.200 0.259 0.000 0.870 103 S CB 1.161 64.504 63.200 0.238 0.000 1.331 103 S HN 0.550 nan 8.310 nan 0.000 0.635 104 A N -0.182 122.769 122.820 0.218 0.000 2.295 104 A HA 0.579 4.899 4.320 0.000 0.000 0.318 104 A C 0.548 178.281 177.584 0.249 0.000 1.134 104 A CA 0.040 52.172 52.037 0.158 0.000 0.827 104 A CB -0.579 18.432 19.000 0.017 0.000 1.136 104 A HN 1.590 nan 8.150 nan 0.000 0.493 105 C N 0.490 119.905 119.300 0.190 0.000 4.350 105 C HA -0.052 4.408 4.460 0.000 0.000 0.302 105 C C 1.665 176.877 174.990 0.369 0.000 1.390 105 C CA 0.888 60.037 59.018 0.218 0.000 2.016 105 C CB -2.512 25.341 27.740 0.187 0.000 1.271 105 C HN 2.811 nan 8.230 nan 0.000 0.760 106 G N -2.459 106.533 108.800 0.319 0.000 2.179 106 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 106 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 106 G C -0.192 175.059 174.900 0.584 0.000 0.977 106 G CA 0.346 45.653 45.100 0.345 0.000 0.641 106 G HN 0.812 nan 8.290 nan 0.000 0.533 107 W N 0.840 122.361 121.300 0.369 0.000 2.316 107 W HA 0.647 5.307 4.660 -0.000 0.000 0.321 107 W C 1.026 177.708 176.519 0.272 0.000 1.203 107 W CA -0.285 57.235 57.345 0.290 0.000 1.214 107 W CB 0.706 30.265 29.460 0.166 0.000 1.169 107 W HN 0.759 nan 8.180 nan 0.000 0.561 108 C N 1.101 120.590 119.300 0.314 0.000 3.340 108 C HA 0.865 5.325 4.460 0.000 0.000 0.333 108 C C -0.768 174.332 174.990 0.182 0.000 1.464 108 C CA -1.638 57.394 59.018 0.023 0.000 1.337 108 C CB 2.052 29.457 27.740 -0.558 0.000 1.740 108 C HN 0.712 nan 8.230 nan 0.000 0.450 109 R N 0.843 121.413 120.500 0.118 0.000 2.686 109 R HA 0.571 4.911 4.340 0.000 0.000 0.283 109 R C -1.193 175.227 176.300 0.201 0.000 0.978 109 R CA -0.235 56.004 56.100 0.231 0.000 0.897 109 R CB 2.051 32.456 30.300 0.175 0.000 1.192 109 R HN 0.967 nan 8.270 nan 0.000 0.457 110 D N 0.894 121.522 120.400 0.380 0.000 2.451 110 D HA 0.016 4.656 4.640 0.000 0.000 0.259 110 D C 0.799 177.122 176.300 0.038 0.000 1.201 110 D CA -0.607 53.558 54.000 0.275 0.000 1.028 110 D CB 0.719 41.929 40.800 0.684 0.000 1.095 110 D HN 0.421 nan 8.370 nan 0.000 0.539 111 K N -0.518 119.655 120.400 -0.379 0.000 2.211 111 K HA -0.108 4.212 4.320 0.000 0.000 0.204 111 K C 0.656 176.928 176.600 -0.547 0.000 1.047 111 K CA 0.970 56.831 56.287 -0.710 0.000 0.935 111 K CB -0.071 31.582 32.500 -1.413 0.000 0.728 111 K HN 0.577 nan 8.250 nan 0.000 0.452 112 W N 0.181 121.621 121.300 0.232 0.000 3.316 112 W HA 0.265 4.925 4.660 -0.000 0.000 0.327 112 W C 0.908 177.610 176.519 0.304 0.000 1.232 112 W CA 0.456 57.988 57.345 0.312 0.000 1.805 112 W CB 0.263 30.031 29.460 0.514 0.000 1.090 112 W HN 0.481 nan 8.180 nan 0.000 0.654 113 G N 1.295 110.312 108.800 0.363 0.000 2.176 113 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 113 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 113 G C 0.072 175.155 174.900 0.304 0.000 0.979 113 G CA -0.334 44.951 45.100 0.308 0.000 0.641 113 G HN 0.168 nan 8.290 nan 0.000 0.530 114 I N 1.961 122.713 120.570 0.302 0.000 2.529 114 I HA 0.315 4.485 4.170 0.000 0.000 0.284 114 I C 0.813 177.044 176.117 0.190 0.000 1.082 114 I CA -0.079 61.292 61.300 0.119 0.000 1.406 114 I CB 1.337 39.401 38.000 0.108 0.000 1.405 114 I HN 0.070 nan 8.210 nan 0.000 0.548 115 S N 4.834 120.542 115.700 0.014 0.000 2.513 115 S HA 0.361 4.831 4.470 0.000 0.000 0.276 115 S C -1.103 173.330 174.600 -0.277 0.000 1.254 115 S CA -0.417 57.806 58.200 0.038 0.000 1.053 115 S CB 0.401 63.677 63.200 0.127 0.000 0.958 115 S HN 0.335 nan 8.310 nan 0.000 0.491 116 W N 1.418 122.699 121.300 -0.032 0.000 2.819 116 W HA 0.477 5.137 4.660 -0.000 0.000 0.337 116 W C -0.270 176.127 176.519 -0.203 0.000 1.077 116 W CA -0.750 56.541 57.345 -0.090 0.000 1.226 116 W CB 1.053 30.544 29.460 0.052 0.000 1.419 116 W HN 0.425 nan 8.180 nan 0.000 0.502 117 Q N 2.985 122.716 119.800 -0.114 0.000 2.333 117 Q HA 0.436 4.777 4.340 0.000 0.000 0.265 117 Q C -0.636 175.405 176.000 0.068 0.000 0.989 117 Q CA -0.841 54.842 55.803 -0.200 0.000 0.842 117 Q CB 2.014 30.405 28.738 -0.578 0.000 1.262 117 Q HN 0.225 nan 8.270 nan 0.000 0.451 118 I N 3.169 123.867 120.570 0.214 0.000 2.310 118 I HA 0.213 4.383 4.170 0.000 0.000 0.287 118 I C -0.280 175.919 176.117 0.137 0.000 1.073 118 I CA -0.161 61.275 61.300 0.226 0.000 1.216 118 I CB 0.554 38.777 38.000 0.371 0.000 1.415 118 I HN 0.484 nan 8.210 nan 0.000 0.480 119 T N 7.683 122.281 114.554 0.072 0.000 2.842 119 T HA 0.339 4.690 4.350 0.000 0.000 0.308 119 T C -2.460 172.255 174.700 0.026 0.000 1.041 119 T CA -1.413 60.711 62.100 0.039 0.000 0.964 119 T CB 1.431 70.305 68.868 0.010 0.000 0.972 119 T HN 0.195 nan 8.240 nan 0.000 0.460 120 P HA 0.142 nan 4.420 nan 0.000 0.264 120 P C 0.894 178.188 177.300 -0.010 0.000 1.183 120 P CA -0.166 62.934 63.100 0.001 0.000 0.763 120 P CB 0.718 32.412 31.700 -0.011 0.000 0.807 121 R N 1.996 122.487 120.500 -0.015 0.000 2.105 121 R HA -0.118 4.222 4.340 0.000 0.000 0.239 121 R C 1.786 178.056 176.300 -0.050 0.000 1.135 121 R CA 1.227 57.311 56.100 -0.026 0.000 0.967 121 R CB -0.943 29.342 30.300 -0.024 0.000 0.861 121 R HN 0.312 nan 8.270 nan 0.000 0.442 122 V N 1.405 121.283 119.914 -0.060 0.000 2.392 122 V HA -0.247 3.873 4.120 0.000 0.000 0.249 122 V C 2.164 178.186 176.094 -0.121 0.000 1.059 122 V CA 1.632 63.870 62.300 -0.103 0.000 1.051 122 V CB -0.437 31.333 31.823 -0.089 0.000 0.658 122 V HN 0.256 nan 8.190 nan 0.000 0.455 123 L N -0.074 121.112 121.223 -0.062 0.000 2.027 123 L HA -0.087 4.254 4.340 0.000 0.000 0.206 123 L C 2.532 179.390 176.870 -0.021 0.000 1.074 123 L CA 2.204 57.026 54.840 -0.030 0.000 0.745 123 L CB -0.813 41.253 42.059 0.012 0.000 0.898 123 L HN 0.255 nan 8.230 nan 0.000 0.433 124 S N -0.253 115.438 115.700 -0.016 0.000 2.370 124 S HA -0.232 4.238 4.470 0.000 0.000 0.226 124 S C 1.787 176.366 174.600 -0.036 0.000 1.033 124 S CA 1.715 59.910 58.200 -0.008 0.000 1.011 124 S CB -0.392 62.803 63.200 -0.009 0.000 0.852 124 S HN 0.558 nan 8.310 nan 0.000 0.457 125 E N 1.071 121.225 120.200 -0.075 0.000 2.077 125 E HA -0.104 4.246 4.350 0.000 0.000 0.193 125 E C 2.386 178.893 176.600 -0.155 0.000 0.989 125 E CA 1.015 57.351 56.400 -0.107 0.000 0.800 125 E CB -0.263 29.356 29.700 -0.136 0.000 0.746 125 E HN 0.516 nan 8.360 nan 0.000 0.452 126 A N 1.360 124.030 122.820 -0.251 0.000 1.877 126 A HA -0.174 4.146 4.320 0.000 0.000 0.216 126 A C 2.103 179.712 177.584 0.042 0.000 1.186 126 A CA 1.108 52.944 52.037 -0.335 0.000 0.620 126 A CB -0.406 18.367 19.000 -0.380 0.000 0.822 126 A HN 0.124 nan 8.150 nan 0.000 0.443 127 I N -0.185 120.409 120.570 0.040 0.000 2.493 127 I HA -0.161 4.010 4.170 0.000 0.000 0.254 127 I C 2.479 178.593 176.117 -0.005 0.000 1.160 127 I CA 1.342 62.671 61.300 0.048 0.000 1.445 127 I CB -1.443 36.598 38.000 0.067 0.000 1.086 127 I HN 0.354 nan 8.210 nan 0.000 0.433 128 A N -0.273 122.548 122.820 0.002 0.000 2.275 128 A HA 0.080 4.400 4.320 0.000 0.000 0.212 128 A C 1.344 178.941 177.584 0.022 0.000 1.201 128 A CA 0.030 52.064 52.037 -0.006 0.000 0.843 128 A CB -0.258 18.735 19.000 -0.010 0.000 0.873 128 A HN 0.290 nan 8.150 nan 0.000 0.492 129 S N 1.143 116.888 115.700 0.074 0.000 2.549 129 S HA 0.242 4.712 4.470 0.000 0.000 0.283 129 S C -0.855 173.799 174.600 0.089 0.000 1.320 129 S CA -0.890 57.387 58.200 0.128 0.000 1.058 129 S CB 0.697 64.098 63.200 0.335 0.000 0.882 129 S HN 0.313 nan 8.310 nan 0.000 0.498 130 P HA -0.034 nan 4.420 nan 0.000 0.226 130 P C 0.028 177.344 177.300 0.028 0.000 1.153 130 P CA 0.464 63.585 63.100 0.035 0.000 0.777 130 P CB -0.135 31.583 31.700 0.029 0.000 0.794 131 D N 0.702 121.129 120.400 0.045 0.000 2.416 131 D HA -0.011 4.630 4.640 0.000 0.000 0.240 131 D C 1.415 177.703 176.300 -0.019 0.000 1.250 131 D CA -0.100 53.894 54.000 -0.009 0.000 0.967 131 D CB 0.406 41.172 40.800 -0.057 0.000 1.059 131 D HN -0.248 nan 8.370 nan 0.000 0.512 132 R N 3.935 124.423 120.500 -0.021 0.000 2.081 132 R HA -0.112 4.229 4.340 0.000 0.000 0.235 132 R C 1.753 178.037 176.300 -0.028 0.000 1.131 132 R CA 2.049 58.138 56.100 -0.018 0.000 0.960 132 R CB -0.694 29.595 30.300 -0.019 0.000 0.856 132 R HN 0.386 nan 8.270 nan 0.000 0.436 133 A N 0.201 122.989 122.820 -0.053 0.000 1.877 133 A HA -0.032 4.288 4.320 0.000 0.000 0.216 133 A C 2.396 179.921 177.584 -0.099 0.000 1.186 133 A CA 1.930 53.930 52.037 -0.061 0.000 0.620 133 A CB -1.117 17.840 19.000 -0.072 0.000 0.822 133 A HN 0.495 nan 8.150 nan 0.000 0.443 134 A N -0.220 122.468 122.820 -0.219 0.000 1.898 134 A HA 0.200 4.520 4.320 0.000 0.000 0.216 134 A C 2.520 180.040 177.584 -0.107 0.000 1.181 134 A CA 2.021 53.781 52.037 -0.461 0.000 0.620 134 A CB -1.063 17.221 19.000 -1.193 0.000 0.819 134 A HN 1.079 nan 8.150 nan 0.000 0.442 135 A N -0.413 122.455 122.820 0.080 0.000 1.908 135 A HA -0.200 4.120 4.320 0.000 0.000 0.218 135 A C 2.277 179.964 177.584 0.172 0.000 1.181 135 A CA 1.803 53.977 52.037 0.228 0.000 0.627 135 A CB -0.488 18.585 19.000 0.122 0.000 0.818 135 A HN 0.533 nan 8.150 nan 0.000 0.445 136 R N -0.717 119.846 120.500 0.105 0.000 2.115 136 R HA -0.036 4.304 4.340 0.000 0.000 0.226 136 R C 2.381 178.791 176.300 0.183 0.000 1.100 136 R CA 1.044 57.238 56.100 0.156 0.000 0.980 136 R CB -0.188 30.169 30.300 0.097 0.000 0.875 136 R HN 0.516 nan 8.270 nan 0.000 0.445 137 R N -0.266 120.304 120.500 0.116 0.000 2.081 137 R HA -0.075 4.265 4.340 0.000 0.000 0.235 137 R C 2.240 178.632 176.300 0.154 0.000 1.131 137 R CA 1.398 57.560 56.100 0.102 0.000 0.960 137 R CB -0.233 30.094 30.300 0.045 0.000 0.856 137 R HN 0.209 nan 8.270 nan 0.000 0.436 138 A N 0.555 123.513 122.820 0.230 0.000 1.930 138 A HA -0.166 4.154 4.320 0.000 0.000 0.217 138 A C 1.892 179.620 177.584 0.240 0.000 1.175 138 A CA 0.885 53.067 52.037 0.242 0.000 0.627 138 A CB -0.530 18.658 19.000 0.313 0.000 0.815 138 A HN 0.303 nan 8.150 nan 0.000 0.443 139 F N 1.012 121.014 119.950 0.088 0.000 2.134 139 F HA -0.118 4.410 4.527 0.000 0.000 0.299 139 F C 2.192 178.023 175.800 0.051 0.000 1.097 139 F CA 1.979 60.018 58.000 0.066 0.000 1.264 139 F CB -0.355 38.682 39.000 0.062 0.000 1.001 139 F HN 0.371 nan 8.300 nan 0.000 0.479 140 E N 0.376 120.632 120.200 0.093 0.000 2.072 140 E HA -0.050 4.300 4.350 0.000 0.000 0.191 140 E C 1.395 177.977 176.600 -0.030 0.000 0.985 140 E CA 0.569 56.956 56.400 -0.023 0.000 0.801 140 E CB -0.395 29.326 29.700 0.035 0.000 0.750 140 E HN 0.377 nan 8.360 nan 0.000 0.452 147 R N 1.232 121.316 120.500 -0.692 0.000 2.585 147 R HA 0.172 4.513 4.340 0.000 0.000 0.275 147 R C -0.248 175.739 176.300 -0.522 0.000 1.018 147 R CA -0.182 55.181 56.100 -1.229 0.000 1.072 147 R CB -0.020 29.443 30.300 -1.395 0.000 0.953 147 R HN 0.208 nan 8.270 nan 0.000 0.419 148 I N 3.837 124.179 120.570 -0.381 0.000 2.471 148 I HA -0.011 4.159 4.170 0.000 0.000 0.286 148 I C 0.213 176.236 176.117 -0.157 0.000 1.079 148 I CA -0.075 61.119 61.300 -0.176 0.000 1.398 148 I CB 0.637 38.587 38.000 -0.084 0.000 1.403 148 I HN 0.595 nan 8.210 nan 0.000 0.530 149 D N 5.988 126.324 120.400 -0.108 0.000 2.412 149 D HA 0.342 4.982 4.640 0.000 0.000 0.224 149 D C 1.217 177.491 176.300 -0.044 0.000 1.093 149 D CA -0.359 53.595 54.000 -0.078 0.000 0.850 149 D CB 0.778 41.539 40.800 -0.066 0.000 1.046 149 D HN 0.404 nan 8.370 nan 0.000 0.507 150 I N 2.999 123.546 120.570 -0.039 0.000 2.226 150 I HA -0.226 3.944 4.170 0.000 0.000 0.245 150 I C 2.303 178.413 176.117 -0.012 0.000 1.100 150 I CA 1.000 62.285 61.300 -0.025 0.000 1.374 150 I CB -0.121 37.864 38.000 -0.025 0.000 1.057 150 I HN 0.524 nan 8.210 nan 0.000 0.413 151 A N 0.277 123.091 122.820 -0.011 0.000 1.908 151 A HA -0.215 4.106 4.320 0.000 0.000 0.218 151 A C 2.378 179.968 177.584 0.011 0.000 1.181 151 A CA 2.503 54.540 52.037 0.001 0.000 0.627 151 A CB -1.070 17.928 19.000 -0.003 0.000 0.818 151 A HN 0.393 nan 8.150 nan 0.000 0.445 152 T N 0.289 114.846 114.554 0.004 0.000 2.821 152 T HA -0.050 4.300 4.350 0.000 0.000 0.267 152 T C 1.765 176.484 174.700 0.032 0.000 1.046 152 T CA 1.189 63.297 62.100 0.013 0.000 1.139 152 T CB -0.228 68.639 68.868 -0.000 0.000 0.871 152 T HN 0.301 nan 8.240 nan 0.000 0.454 153 I N 1.598 122.185 120.570 0.028 0.000 2.226 153 I HA -0.093 4.078 4.170 0.000 0.000 0.245 153 I C 2.369 178.538 176.117 0.086 0.000 1.100 153 I CA 1.446 62.777 61.300 0.052 0.000 1.374 153 I CB -1.046 36.968 38.000 0.023 0.000 1.057 153 I HN 0.393 nan 8.210 nan 0.000 0.413 154 E N 0.494 120.729 120.200 0.059 0.000 2.107 154 E HA -0.224 4.126 4.350 0.000 0.000 0.191 154 E C 2.196 178.872 176.600 0.126 0.000 0.982 154 E CA 0.882 57.334 56.400 0.086 0.000 0.809 154 E CB -0.030 29.695 29.700 0.041 0.000 0.756 154 E HN 0.368 nan 8.360 nan 0.000 0.459 155 K N 0.861 121.311 120.400 0.082 0.000 2.026 155 K HA -0.146 4.174 4.320 0.000 0.000 0.208 155 K C 2.145 178.793 176.600 0.081 0.000 1.048 155 K CA 1.200 57.528 56.287 0.069 0.000 0.929 155 K CB -0.101 32.424 32.500 0.042 0.000 0.713 155 K HN 0.069 nan 8.250 nan 0.000 0.439 156 A N 0.719 123.595 122.820 0.093 0.000 1.877 156 A HA -0.174 4.146 4.320 0.000 0.000 0.216 156 A C 2.014 179.672 177.584 0.123 0.000 1.186 156 A CA 1.401 53.494 52.037 0.094 0.000 0.620 156 A CB -0.848 18.210 19.000 0.098 0.000 0.822 156 A HN 0.510 nan 8.150 nan 0.000 0.443 157 F N 0.492 120.456 119.950 0.023 0.000 2.134 157 F HA 0.013 4.540 4.527 0.000 0.000 0.299 157 F C 1.309 177.120 175.800 0.017 0.000 1.097 157 F CA 1.607 59.621 58.000 0.024 0.000 1.264 157 F CB -0.145 38.869 39.000 0.023 0.000 1.001 157 F HN 0.120 nan 8.300 nan 0.000 0.479 158 K N 0.000 120.476 120.400 0.127 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.308 56.287 0.035 0.000 0.838 158 K CB 0.000 32.551 32.500 0.085 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543