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 1gct_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.005 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 6.416 126.334 119.914 0.007 0.000 2.432 17 V HA 0.359 4.481 4.120 0.003 0.000 0.275 17 V C 0.547 176.644 176.094 0.006 0.000 1.043 17 V CA -0.149 62.162 62.300 0.017 0.000 0.925 17 V CB 1.144 32.986 31.823 0.031 0.000 0.985 17 V HN 0.942 nan 8.190 nan 0.000 0.466 18 N N 2.902 121.606 118.700 0.007 0.000 2.776 18 N HA -0.138 4.604 4.740 0.003 0.000 0.249 18 N C 0.358 175.867 175.510 -0.002 0.000 1.111 18 N CA 1.126 54.179 53.050 0.005 0.000 0.711 18 N CB -1.009 37.483 38.487 0.007 0.000 1.065 18 N HN 0.931 nan 8.380 nan 0.000 0.556 19 G N -0.154 108.640 108.800 -0.010 0.000 2.695 19 G HA2 0.628 4.589 3.960 0.003 0.000 0.213 19 G HA3 0.628 4.589 3.960 0.003 0.000 0.213 19 G C -0.137 174.760 174.900 -0.005 0.000 1.406 19 G CA 0.099 45.189 45.100 -0.017 0.000 1.049 19 G HN 0.380 nan 8.290 nan 0.000 0.573 20 E N -1.343 118.856 120.200 -0.001 0.000 2.412 20 E HA 0.356 4.708 4.350 0.003 0.000 0.279 20 E C -1.130 175.488 176.600 0.031 0.000 0.984 20 E CA -0.780 55.631 56.400 0.019 0.000 0.788 20 E CB 1.713 31.431 29.700 0.030 0.000 1.277 20 E HN 0.405 nan 8.360 nan 0.000 0.455 21 E N 0.888 121.119 120.200 0.052 0.000 2.392 21 E HA 0.321 4.673 4.350 0.003 0.000 0.264 21 E C -0.689 175.998 176.600 0.145 0.000 1.024 21 E CA -0.084 56.376 56.400 0.100 0.000 0.903 21 E CB 0.817 30.597 29.700 0.134 0.000 0.963 21 E HN 0.548 nan 8.360 nan 0.000 0.432 22 A N 3.445 126.398 122.820 0.221 0.000 2.271 22 A HA 0.338 4.659 4.320 0.003 0.000 0.288 22 A C -0.451 177.182 177.584 0.082 0.000 1.094 22 A CA -0.693 51.475 52.037 0.219 0.000 0.828 22 A CB 0.990 20.199 19.000 0.348 0.000 1.091 22 A HN 0.490 nan 8.150 nan 0.000 0.493 23 V N 2.756 122.613 119.914 -0.095 0.000 2.572 23 V HA 0.181 4.303 4.120 0.003 0.000 0.291 23 V C -1.980 173.866 176.094 -0.413 0.000 1.039 23 V CA -0.890 61.252 62.300 -0.263 0.000 1.055 23 V CB 0.604 32.271 31.823 -0.261 0.000 0.969 23 V HN 0.743 nan 8.190 nan 0.000 0.482 24 P HA 0.160 nan 4.420 nan 0.000 0.264 24 P C 0.958 178.028 177.300 -0.382 0.000 1.193 24 P CA 1.221 63.832 63.100 -0.815 0.000 0.763 24 P CB 0.522 31.646 31.700 -0.960 0.000 0.810 25 G N 2.673 111.342 108.800 -0.217 0.000 2.184 25 G HA2 -0.325 3.637 3.960 0.003 0.000 0.264 25 G HA3 -0.325 3.637 3.960 0.003 0.000 0.264 25 G C 1.042 175.761 174.900 -0.301 0.000 0.975 25 G CA 0.619 45.607 45.100 -0.187 0.000 0.642 25 G HN 0.616 nan 8.290 nan 0.000 0.536 26 S N -1.839 113.607 115.700 -0.422 0.000 2.561 26 S HA 0.192 4.664 4.470 0.003 0.000 0.225 26 S C 0.606 174.608 174.600 -0.997 0.000 0.977 26 S CA 0.563 58.344 58.200 -0.698 0.000 0.926 26 S CB -0.224 62.474 63.200 -0.836 0.000 0.769 26 S HN 0.634 nan 8.310 nan 0.000 0.533 27 W N 2.163 123.158 121.300 -0.510 0.000 2.148 27 W HA 0.413 5.075 4.660 0.003 0.000 0.288 27 W C -2.183 173.744 176.519 -0.987 0.000 0.920 27 W CA -2.082 54.712 57.345 -0.920 0.000 1.904 27 W CB 1.336 30.439 29.460 -0.594 0.000 2.083 27 W HN 0.072 nan 8.180 nan 0.000 0.398 28 P HA -0.177 nan 4.420 nan 0.000 0.225 28 P C 0.872 178.030 177.300 -0.237 0.000 1.148 28 P CA 1.409 64.265 63.100 -0.406 0.000 0.779 28 P CB 0.023 31.544 31.700 -0.298 0.000 0.780 29 W N -0.120 121.204 121.300 0.040 0.000 2.905 29 W HA 0.292 4.954 4.660 0.002 0.000 0.251 29 W C 0.748 177.313 176.519 0.077 0.000 1.305 29 W CA -0.476 56.886 57.345 0.028 0.000 1.465 29 W CB -1.517 27.959 29.460 0.027 0.000 1.122 29 W HN -0.110 nan 8.180 nan 0.000 0.659 30 Q N 2.916 122.710 119.800 -0.011 0.000 2.286 30 Q HA 0.312 4.654 4.340 0.003 0.000 0.267 30 Q C -0.226 175.900 176.000 0.209 0.000 1.028 30 Q CA -0.273 55.600 55.803 0.116 0.000 0.901 30 Q CB 1.030 29.745 28.738 -0.037 0.000 1.183 30 Q HN 0.230 nan 8.270 nan 0.000 0.392 31 V N 1.084 121.146 119.914 0.246 0.000 2.919 31 V HA 0.822 4.943 4.120 0.003 0.000 0.316 31 V C -0.552 175.702 176.094 0.268 0.000 1.077 31 V CA -0.799 61.639 62.300 0.229 0.000 0.977 31 V CB 1.980 33.891 31.823 0.146 0.000 1.039 31 V HN 0.717 nan 8.190 nan 0.000 0.441 32 S N 2.759 118.529 115.700 0.118 0.000 2.454 32 S HA 0.705 5.176 4.470 0.003 0.000 0.306 32 S C -0.695 173.814 174.600 -0.153 0.000 1.100 32 S CA -0.737 57.466 58.200 0.004 0.000 1.087 32 S CB 0.644 63.670 63.200 -0.290 0.000 1.019 32 S HN 0.766 nan 8.310 nan 0.000 0.480 33 L N 5.036 126.038 121.223 -0.369 0.000 2.255 33 L HA 0.476 4.818 4.340 0.003 0.000 0.289 33 L C 0.091 176.488 176.870 -0.788 0.000 1.046 33 L CA -0.363 54.124 54.840 -0.587 0.000 0.816 33 L CB 1.063 42.624 42.059 -0.830 0.000 1.197 33 L HN 0.640 nan 8.230 nan 0.000 0.427 34 Q N 1.670 121.295 119.800 -0.291 0.000 2.345 34 Q HA 0.329 4.670 4.340 0.003 0.000 0.268 34 Q C -0.965 175.210 176.000 0.290 0.000 1.054 34 Q CA -1.030 54.759 55.803 -0.023 0.000 0.835 34 Q CB 2.660 31.380 28.738 -0.029 0.000 1.339 34 Q HN 0.612 nan 8.270 nan 0.000 0.447 35 D N 0.006 120.662 120.400 0.426 0.000 2.478 35 D HA 0.021 4.663 4.640 0.003 0.000 0.269 35 D C 0.705 177.097 176.300 0.153 0.000 1.232 35 D CA -0.543 53.632 54.000 0.291 0.000 1.059 35 D CB 0.583 41.484 40.800 0.168 0.000 1.104 35 D HN 0.549 nan 8.370 nan 0.000 0.566 36 K N -1.546 118.905 120.400 0.086 0.000 2.281 36 K HA -0.181 4.140 4.320 0.003 0.000 0.203 36 K C 1.470 178.101 176.600 0.052 0.000 1.046 36 K CA 1.686 58.005 56.287 0.053 0.000 0.938 36 K CB -0.789 31.726 32.500 0.025 0.000 0.737 36 K HN 0.529 nan 8.250 nan 0.000 0.458 37 T N -3.095 111.500 114.554 0.068 0.000 3.113 37 T HA 0.198 4.550 4.350 0.003 0.000 0.256 37 T C 1.379 176.134 174.700 0.091 0.000 1.131 37 T CA 0.337 62.475 62.100 0.062 0.000 1.074 37 T CB -0.038 68.857 68.868 0.044 0.000 0.944 37 T HN 0.526 nan 8.240 nan 0.000 0.516 38 G N 0.933 109.802 108.800 0.115 0.000 2.132 38 G HA2 -0.202 3.759 3.960 0.003 0.000 0.234 38 G HA3 -0.202 3.759 3.960 0.003 0.000 0.234 38 G C -0.246 174.741 174.900 0.146 0.000 0.989 38 G CA -0.093 45.064 45.100 0.094 0.000 0.676 38 G HN 0.695 nan 8.290 nan 0.000 0.522 39 F N 2.237 122.218 119.950 0.051 0.000 2.420 39 F HA 0.644 5.173 4.527 0.002 0.000 0.352 39 F C 0.706 176.573 175.800 0.112 0.000 1.108 39 F CA -1.415 56.630 58.000 0.076 0.000 1.162 39 F CB 0.620 39.670 39.000 0.083 0.000 1.118 39 F HN 0.292 nan 8.300 nan 0.000 0.510 40 H N 6.982 125.726 119.070 -0.544 0.000 2.955 40 H HA 0.177 4.734 4.556 0.002 0.000 0.290 40 H C 0.043 174.932 175.328 -0.732 0.000 1.047 40 H CA 0.258 55.968 56.048 -0.563 0.000 1.484 40 H CB 0.281 29.723 29.762 -0.534 0.000 1.501 40 H HN 0.621 nan 8.280 nan 0.000 0.521 41 F N 1.269 120.640 119.950 -0.966 0.000 2.740 41 F HA 0.433 4.962 4.527 0.003 0.000 0.304 41 F C -0.259 175.252 175.800 -0.482 0.000 1.098 41 F CA -0.691 56.966 58.000 -0.571 0.000 1.258 41 F CB 0.064 39.015 39.000 -0.082 0.000 1.061 41 F HN 0.439 nan 8.300 nan 0.000 0.598 42 c N 0.400 118.349 118.600 -1.086 0.000 3.312 42 c HA 0.753 5.325 4.570 0.003 0.000 0.332 42 c C 0.528 174.372 174.090 -0.410 0.000 1.340 42 c CA -0.558 55.459 56.329 -0.519 0.000 1.265 42 c CB 1.188 43.464 42.510 -0.391 0.000 1.563 42 c HN 0.694 nan 8.230 nan 0.000 0.471 43 G N -0.132 108.633 108.800 -0.057 0.000 2.601 43 G HA2 0.838 4.800 3.960 0.003 0.000 0.317 43 G HA3 0.838 4.800 3.960 0.003 0.000 0.317 43 G C -0.374 174.535 174.900 0.015 0.000 1.246 43 G CA 0.149 45.309 45.100 0.100 0.000 1.012 43 G HN 1.402 nan 8.290 nan 0.000 0.494 44 G N -1.761 107.086 108.800 0.078 0.000 2.608 44 G HA2 0.542 4.503 3.960 0.003 0.000 0.291 44 G HA3 0.542 4.503 3.960 0.003 0.000 0.291 44 G C -1.415 173.570 174.900 0.141 0.000 1.425 44 G CA -0.298 44.847 45.100 0.075 0.000 0.787 44 G HN 0.855 nan 8.290 nan 0.000 0.484 45 S N -0.489 115.299 115.700 0.146 0.000 2.557 45 S HA 0.526 4.998 4.470 0.003 0.000 0.291 45 S C -0.345 174.381 174.600 0.211 0.000 1.116 45 S CA -0.495 57.837 58.200 0.219 0.000 0.992 45 S CB 1.504 64.799 63.200 0.159 0.000 1.028 45 S HN 0.556 nan 8.310 nan 0.000 0.484 46 L N 3.681 125.070 121.223 0.277 0.000 2.410 46 L HA 0.342 4.683 4.340 0.003 0.000 0.273 46 L C 1.216 178.233 176.870 0.245 0.000 1.152 46 L CA 0.017 55.029 54.840 0.286 0.000 0.855 46 L CB 0.401 42.665 42.059 0.341 0.000 1.129 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N -0.127 120.586 120.570 0.239 0.000 4.181 47 I HA 0.281 4.452 4.170 0.003 0.000 0.331 47 I C 0.394 176.648 176.117 0.229 0.000 1.312 47 I CA -0.194 61.202 61.300 0.161 0.000 1.146 47 I CB 0.021 38.066 38.000 0.075 0.000 1.074 47 I HN 0.778 nan 8.210 nan 0.000 0.402 48 N N 0.478 119.390 118.700 0.354 0.000 3.373 48 N HA 0.088 4.830 4.740 0.003 0.000 0.275 48 N C -0.655 175.031 175.510 0.293 0.000 1.489 48 N CA -0.522 52.745 53.050 0.361 0.000 0.872 48 N CB 0.949 39.567 38.487 0.218 0.000 1.555 48 N HN -0.166 nan 8.380 nan 0.000 0.500 49 E N -0.268 119.858 120.200 -0.122 0.000 2.347 49 E HA 0.097 4.449 4.350 0.003 0.000 0.196 49 E C 0.377 176.933 176.600 -0.073 0.000 1.008 49 E CA 0.894 57.082 56.400 -0.352 0.000 0.852 49 E CB -0.062 29.348 29.700 -0.482 0.000 0.783 49 E HN 0.364 nan 8.360 nan 0.000 0.505 50 N N -1.068 117.656 118.700 0.041 0.000 2.177 50 N HA 0.077 4.818 4.740 0.003 0.000 0.218 50 N C -1.056 174.306 175.510 -0.247 0.000 1.182 50 N CA 0.107 53.099 53.050 -0.096 0.000 0.882 50 N CB 0.641 39.053 38.487 -0.124 0.000 1.052 50 N HN 0.052 nan 8.380 nan 0.000 0.519 51 W N 0.340 121.674 121.300 0.057 0.000 3.129 51 W HA 0.496 5.158 4.660 0.003 0.000 0.333 51 W C -0.718 175.853 176.519 0.087 0.000 1.141 51 W CA -0.539 56.844 57.345 0.062 0.000 1.224 51 W CB 1.124 30.600 29.460 0.027 0.000 1.393 51 W HN -0.431 nan 8.180 nan 0.000 0.499 52 V N 3.631 123.735 119.914 0.318 0.000 2.680 52 V HA 0.657 4.779 4.120 0.003 0.000 0.309 52 V C -0.366 175.852 176.094 0.206 0.000 1.052 52 V CA -1.181 61.253 62.300 0.223 0.000 0.908 52 V CB 1.687 33.599 31.823 0.149 0.000 1.001 52 V HN 0.370 nan 8.190 nan 0.000 0.431 53 V N 1.479 121.478 119.914 0.142 0.000 2.513 53 V HA 0.959 5.081 4.120 0.003 0.000 0.299 53 V C -0.315 175.816 176.094 0.062 0.000 1.035 53 V CA -0.027 62.330 62.300 0.095 0.000 0.889 53 V CB 1.441 33.292 31.823 0.048 0.000 0.988 53 V HN 0.939 nan 8.190 nan 0.000 0.440 54 T N 2.341 116.916 114.554 0.035 0.000 2.647 54 T HA 0.783 5.135 4.350 0.003 0.000 0.295 54 T C -0.479 174.194 174.700 -0.044 0.000 1.126 54 T CA 0.060 62.156 62.100 -0.007 0.000 1.040 54 T CB 1.716 70.571 68.868 -0.022 0.000 1.472 54 T HN 1.610 nan 8.240 nan 0.000 0.500 55 A N 0.523 123.280 122.820 -0.106 0.000 2.327 55 A HA 0.731 5.053 4.320 0.003 0.000 0.283 55 A C 1.457 178.894 177.584 -0.245 0.000 1.127 55 A CA 0.246 52.184 52.037 -0.165 0.000 0.810 55 A CB 0.326 19.171 19.000 -0.258 0.000 1.066 55 A HN 1.177 nan 8.150 nan 0.000 0.492 56 A N 1.136 123.767 122.820 -0.315 0.000 1.933 56 A HA -0.152 4.169 4.320 0.003 0.000 0.218 56 A C 1.776 179.094 177.584 -0.443 0.000 1.175 56 A CA 1.751 53.475 52.037 -0.521 0.000 0.628 56 A CB -1.002 17.307 19.000 -1.153 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.444 57 H N -1.740 117.153 119.070 -0.296 0.000 2.561 57 H HA -0.046 4.512 4.556 0.003 0.000 0.278 57 H C 1.679 177.023 175.328 0.026 0.000 1.014 57 H CA 1.178 57.200 56.048 -0.045 0.000 1.211 57 H CB -0.794 29.033 29.762 0.108 0.000 1.365 57 H HN 0.407 nan 8.280 nan 0.000 0.594 58 c N 1.062 119.453 118.600 -0.349 0.000 2.419 58 c HA 0.071 4.643 4.570 0.003 0.000 0.283 58 c C 2.059 176.185 174.090 0.061 0.000 1.373 58 c CA 1.086 57.364 56.329 -0.085 0.000 1.781 58 c CB -1.256 41.234 42.510 -0.032 0.000 1.886 58 c HN 0.934 nan 8.230 nan 0.000 0.520 59 G N 0.700 109.502 108.800 0.004 0.000 2.273 59 G HA2 -0.220 3.741 3.960 0.003 0.000 0.280 59 G HA3 -0.220 3.741 3.960 0.003 0.000 0.280 59 G C 0.075 174.976 174.900 0.001 0.000 1.047 59 G CA 0.320 45.419 45.100 -0.002 0.000 0.869 59 G HN 0.430 nan 8.290 nan 0.000 0.502 60 V N 0.899 120.860 119.914 0.077 0.000 2.788 60 V HA 0.482 4.604 4.120 0.003 0.000 0.307 60 V C 1.270 177.390 176.094 0.044 0.000 1.069 60 V CA 0.947 63.325 62.300 0.129 0.000 1.173 60 V CB 1.009 32.921 31.823 0.148 0.000 0.925 60 V HN 0.963 nan 8.190 nan 0.000 0.492 61 T N -0.340 114.238 114.554 0.040 0.000 2.926 61 T HA 0.343 4.695 4.350 0.003 0.000 0.289 61 T C 0.916 175.623 174.700 0.012 0.000 1.054 61 T CA 0.073 62.175 62.100 0.003 0.000 1.015 61 T CB 1.605 70.460 68.868 -0.021 0.000 1.167 61 T HN 0.767 nan 8.240 nan 0.000 0.526 62 T N -1.746 112.802 114.554 -0.012 0.000 3.163 62 T HA 0.001 4.353 4.350 0.003 0.000 0.260 62 T C 1.804 176.502 174.700 -0.002 0.000 1.156 62 T CA 0.834 62.926 62.100 -0.014 0.000 1.072 62 T CB -0.574 68.273 68.868 -0.035 0.000 0.937 62 T HN 0.753 nan 8.240 nan 0.000 0.528 63 S N 0.299 116.002 115.700 0.004 0.000 2.558 63 S HA 0.096 4.568 4.470 0.003 0.000 0.217 63 S C 0.236 174.857 174.600 0.035 0.000 0.975 63 S CA -0.548 57.658 58.200 0.009 0.000 0.912 63 S CB -0.214 62.983 63.200 -0.004 0.000 0.776 63 S HN 0.427 nan 8.310 nan 0.000 0.526 64 D N 1.219 121.659 120.400 0.066 0.000 2.348 64 D HA 0.397 5.039 4.640 0.003 0.000 0.249 64 D C -0.529 175.821 176.300 0.082 0.000 1.110 64 D CA -0.196 53.882 54.000 0.130 0.000 0.967 64 D CB 1.791 42.743 40.800 0.254 0.000 1.139 64 D HN 0.151 nan 8.370 nan 0.000 0.466 65 V N 0.652 120.611 119.914 0.074 0.000 2.769 65 V HA 0.377 4.499 4.120 0.003 0.000 0.312 65 V C -0.894 175.193 176.094 -0.011 0.000 1.061 65 V CA -0.575 61.740 62.300 0.024 0.000 0.931 65 V CB 2.076 33.909 31.823 0.017 0.000 1.010 65 V HN 0.240 nan 8.190 nan 0.000 0.433 66 V N 6.661 126.570 119.914 -0.009 0.000 2.407 66 V HA 0.446 4.568 4.120 0.003 0.000 0.278 66 V C -0.208 175.883 176.094 -0.004 0.000 1.037 66 V CA -0.349 61.943 62.300 -0.013 0.000 0.900 66 V CB 1.627 33.459 31.823 0.016 0.000 0.983 66 V HN 0.674 nan 8.190 nan 0.000 0.459 67 V N 4.992 124.895 119.914 -0.019 0.000 2.357 67 V HA 0.751 4.873 4.120 0.003 0.000 0.284 67 V C 0.380 176.495 176.094 0.035 0.000 1.018 67 V CA -0.423 61.868 62.300 -0.015 0.000 0.841 67 V CB 1.378 33.155 31.823 -0.076 0.000 0.991 67 V HN 0.957 nan 8.190 nan 0.000 0.437 68 A N 3.380 126.238 122.820 0.064 0.000 2.325 68 A HA 0.813 5.135 4.320 0.003 0.000 0.333 68 A C 1.074 178.717 177.584 0.097 0.000 1.155 68 A CA 0.122 52.222 52.037 0.105 0.000 0.814 68 A CB 1.244 20.321 19.000 0.127 0.000 1.206 68 A HN 1.955 nan 8.150 nan 0.000 0.482 69 G N 0.283 109.152 108.800 0.113 0.000 2.176 69 G HA2 -0.202 3.759 3.960 0.003 0.000 0.253 69 G HA3 -0.202 3.759 3.960 0.003 0.000 0.253 69 G C 0.120 175.102 174.900 0.137 0.000 0.979 69 G CA 0.575 45.736 45.100 0.101 0.000 0.641 69 G HN 1.069 nan 8.290 nan 0.000 0.530 70 E N -0.843 119.468 120.200 0.184 0.000 2.266 70 E HA 0.692 5.044 4.350 0.003 0.000 0.277 70 E C 0.692 177.559 176.600 0.445 0.000 1.018 70 E CA -0.863 55.665 56.400 0.214 0.000 0.840 70 E CB 0.503 30.234 29.700 0.051 0.000 1.082 70 E HN 0.260 nan 8.360 nan 0.000 0.395 71 F N 2.726 122.815 119.950 0.233 0.000 2.532 71 F HA 0.293 4.822 4.527 0.002 0.000 0.276 71 F C -0.072 175.930 175.800 0.337 0.000 0.911 71 F CA -0.076 58.085 58.000 0.267 0.000 1.196 71 F CB 0.649 39.712 39.000 0.105 0.000 1.087 71 F HN 0.417 nan 8.300 nan 0.000 0.775 72 D N 1.201 121.586 120.400 -0.026 0.000 2.441 72 D HA 0.188 4.829 4.640 0.003 0.000 0.231 72 D C 0.247 176.503 176.300 -0.074 0.000 1.073 72 D CA -0.065 53.841 54.000 -0.156 0.000 0.850 72 D CB 1.611 42.390 40.800 -0.035 0.000 1.062 72 D HN 0.429 nan 8.370 nan 0.000 0.524 73 Q N 1.845 121.551 119.800 -0.158 0.000 2.436 73 Q HA 0.044 4.385 4.340 0.003 0.000 0.209 73 Q C 1.572 177.496 176.000 -0.126 0.000 0.965 73 Q CA 0.585 56.254 55.803 -0.223 0.000 0.910 73 Q CB 0.426 28.907 28.738 -0.428 0.000 0.980 73 Q HN 0.523 nan 8.270 nan 0.000 0.491 74 G N 0.418 109.168 108.800 -0.083 0.000 2.985 74 G HA2 -0.030 3.932 3.960 0.003 0.000 0.209 74 G HA3 -0.030 3.932 3.960 0.003 0.000 0.209 74 G C 0.245 175.133 174.900 -0.019 0.000 1.165 74 G CA -0.146 44.927 45.100 -0.045 0.000 0.776 74 G HN 0.143 nan 8.290 nan 0.000 0.541 75 S N 0.038 115.731 115.700 -0.011 0.000 2.489 75 S HA 0.421 4.892 4.470 0.003 0.000 0.291 75 S C 1.334 175.939 174.600 0.009 0.000 1.151 75 S CA 0.133 58.341 58.200 0.014 0.000 1.082 75 S CB 1.444 64.671 63.200 0.046 0.000 1.019 75 S HN 0.258 nan 8.310 nan 0.000 0.492 76 S N 2.363 118.070 115.700 0.011 0.000 2.540 76 S HA 0.086 4.557 4.470 0.003 0.000 0.218 76 S C 0.988 175.597 174.600 0.015 0.000 0.977 76 S CA 0.251 58.456 58.200 0.008 0.000 0.918 76 S CB -0.078 63.125 63.200 0.006 0.000 0.806 76 S HN 0.780 nan 8.310 nan 0.000 0.496 77 S N 0.149 115.863 115.700 0.023 0.000 2.593 77 S HA 0.320 4.792 4.470 0.003 0.000 0.236 77 S C -0.064 174.555 174.600 0.032 0.000 0.991 77 S CA -0.655 57.560 58.200 0.024 0.000 0.963 77 S CB -0.156 63.058 63.200 0.024 0.000 0.865 77 S HN 0.486 nan 8.310 nan 0.000 0.488 78 E N 1.689 121.913 120.200 0.039 0.000 2.301 78 E HA 0.263 4.615 4.350 0.003 0.000 0.275 78 E C -0.610 176.012 176.600 0.037 0.000 1.030 78 E CA -0.390 56.039 56.400 0.050 0.000 0.852 78 E CB 0.841 30.587 29.700 0.076 0.000 1.060 78 E HN 0.191 nan 8.360 nan 0.000 0.401 79 K N 4.017 124.439 120.400 0.036 0.000 2.180 79 K HA 0.186 4.508 4.320 0.003 0.000 0.250 79 K C 0.073 176.696 176.600 0.038 0.000 1.135 79 K CA -0.147 56.158 56.287 0.031 0.000 1.037 79 K CB -0.283 32.233 32.500 0.027 0.000 1.624 79 K HN 0.442 nan 8.250 nan 0.000 0.382 80 I N -1.018 119.574 120.570 0.035 0.000 2.834 80 I HA 0.242 4.414 4.170 0.003 0.000 0.305 80 I C -0.500 175.638 176.117 0.035 0.000 1.008 80 I CA -0.860 60.463 61.300 0.038 0.000 1.273 80 I CB 1.027 39.041 38.000 0.023 0.000 1.432 80 I HN 0.284 nan 8.210 nan 0.000 0.557 81 Q N 3.230 123.056 119.800 0.042 0.000 2.341 81 Q HA 0.436 4.777 4.340 0.003 0.000 0.268 81 Q C -1.339 174.679 176.000 0.030 0.000 1.013 81 Q CA -0.724 55.104 55.803 0.041 0.000 0.798 81 Q CB 2.386 31.161 28.738 0.062 0.000 1.253 81 Q HN 0.503 nan 8.270 nan 0.000 0.457 82 K N 3.322 123.732 120.400 0.018 0.000 2.281 82 K HA 0.439 4.761 4.320 0.003 0.000 0.272 82 K C -0.895 175.711 176.600 0.010 0.000 1.048 82 K CA -0.189 56.103 56.287 0.008 0.000 0.898 82 K CB 0.834 33.335 32.500 0.002 0.000 1.128 82 K HN 0.397 nan 8.250 nan 0.000 0.460 83 L N 3.334 124.564 121.223 0.011 0.000 2.329 83 L HA 0.431 4.773 4.340 0.003 0.000 0.279 83 L C 0.053 176.922 176.870 -0.002 0.000 1.014 83 L CA -0.989 53.855 54.840 0.006 0.000 0.814 83 L CB 1.539 43.607 42.059 0.016 0.000 1.257 83 L HN 0.358 nan 8.230 nan 0.000 0.424 84 K N 2.973 123.367 120.400 -0.010 0.000 2.144 84 K HA 0.521 4.843 4.320 0.003 0.000 0.270 84 K C -0.686 175.898 176.600 -0.028 0.000 1.005 84 K CA -0.524 55.755 56.287 -0.014 0.000 0.932 84 K CB 1.730 34.220 32.500 -0.018 0.000 1.021 84 K HN 0.433 nan 8.250 nan 0.000 0.462 85 I N 2.002 122.558 120.570 -0.024 0.000 2.331 85 I HA 0.062 4.234 4.170 0.003 0.000 0.292 85 I C 1.020 177.104 176.117 -0.056 0.000 0.998 85 I CA -0.067 61.210 61.300 -0.039 0.000 1.267 85 I CB 1.673 39.663 38.000 -0.015 0.000 1.386 85 I HN 0.772 nan 8.210 nan 0.000 0.476 86 A N 6.105 128.874 122.820 -0.084 0.000 1.911 86 A HA 0.129 4.451 4.320 0.003 0.000 0.212 86 A C 0.896 178.419 177.584 -0.101 0.000 1.189 86 A CA 0.971 52.957 52.037 -0.086 0.000 0.639 86 A CB 0.233 19.174 19.000 -0.099 0.000 0.839 86 A HN 0.696 nan 8.150 nan 0.000 0.449 87 K N -0.902 119.425 120.400 -0.121 0.000 2.542 87 K HA 0.526 4.848 4.320 0.003 0.000 0.259 87 K C -2.066 174.417 176.600 -0.195 0.000 0.932 87 K CA -0.520 55.637 56.287 -0.217 0.000 0.820 87 K CB 2.317 34.624 32.500 -0.321 0.000 1.345 87 K HN -0.036 nan 8.250 nan 0.000 0.432 88 V N 4.199 123.958 119.914 -0.258 0.000 2.370 88 V HA 0.488 4.610 4.120 0.003 0.000 0.283 88 V C -1.020 174.961 176.094 -0.188 0.000 1.023 88 V CA -0.563 61.676 62.300 -0.101 0.000 0.857 88 V CB 0.823 32.611 31.823 -0.058 0.000 0.985 88 V HN 0.557 nan 8.190 nan 0.000 0.443 89 F N 3.807 123.815 119.950 0.097 0.000 2.359 89 F HA 0.461 4.989 4.527 0.002 0.000 0.369 89 F C 0.365 176.207 175.800 0.070 0.000 1.084 89 F CA -0.617 57.447 58.000 0.107 0.000 1.096 89 F CB 1.263 40.367 39.000 0.175 0.000 1.335 89 F HN 0.344 nan 8.300 nan 0.000 0.457 90 K N 2.665 123.165 120.400 0.166 0.000 2.234 90 K HA 0.152 4.474 4.320 0.003 0.000 0.282 90 K C 0.243 176.927 176.600 0.140 0.000 1.039 90 K CA -0.620 55.728 56.287 0.102 0.000 0.928 90 K CB 0.590 33.124 32.500 0.057 0.000 1.039 90 K HN 0.463 nan 8.250 nan 0.000 0.470 91 N N 2.112 120.883 118.700 0.119 0.000 2.447 91 N HA -0.090 4.651 4.740 0.003 0.000 0.263 91 N C 0.606 176.208 175.510 0.153 0.000 1.226 91 N CA 0.438 53.565 53.050 0.127 0.000 0.906 91 N CB 1.007 39.561 38.487 0.111 0.000 1.060 91 N HN 0.702 nan 8.380 nan 0.000 0.468 92 S N 3.398 119.174 115.700 0.126 0.000 2.507 92 S HA -0.023 4.449 4.470 0.003 0.000 0.235 92 S C 1.048 175.712 174.600 0.106 0.000 0.988 92 S CA 0.669 58.938 58.200 0.115 0.000 0.944 92 S CB -0.027 63.228 63.200 0.091 0.000 0.762 92 S HN 0.628 nan 8.310 nan 0.000 0.526 93 K N 0.133 120.599 120.400 0.110 0.000 2.426 93 K HA 0.092 4.414 4.320 0.003 0.000 0.193 93 K C 0.027 176.702 176.600 0.124 0.000 1.028 93 K CA -0.236 56.105 56.287 0.090 0.000 1.047 93 K CB -0.159 32.383 32.500 0.071 0.000 0.821 93 K HN 0.534 nan 8.250 nan 0.000 0.513 94 Y N 3.065 123.391 120.300 0.043 0.000 2.717 94 Y HA -0.085 4.467 4.550 0.003 0.000 0.330 94 Y C -0.027 175.897 175.900 0.040 0.000 1.217 94 Y CA -0.280 57.849 58.100 0.047 0.000 1.506 94 Y CB 0.138 38.634 38.460 0.060 0.000 1.268 94 Y HN -0.052 nan 8.280 nan 0.000 0.561 95 N N 3.692 122.032 118.700 -0.600 0.000 2.524 95 N HA 0.065 4.807 4.740 0.003 0.000 0.261 95 N C 0.390 175.414 175.510 -0.810 0.000 0.998 95 N CA 0.314 53.042 53.050 -0.536 0.000 0.915 95 N CB 1.297 39.648 38.487 -0.226 0.000 1.187 95 N HN 0.750 nan 8.380 nan 0.000 0.507 96 S N 3.411 118.614 115.700 -0.830 0.000 2.442 96 S HA -0.114 4.357 4.470 0.003 0.000 0.236 96 S C 1.551 176.025 174.600 -0.210 0.000 1.007 96 S CA 0.701 58.592 58.200 -0.515 0.000 0.965 96 S CB -0.073 63.006 63.200 -0.202 0.000 0.773 96 S HN 0.452 nan 8.310 nan 0.000 0.504 97 L N 1.976 123.092 121.223 -0.179 0.000 2.131 97 L HA 0.092 4.434 4.340 0.003 0.000 0.206 97 L C 2.813 179.632 176.870 -0.085 0.000 1.087 97 L CA 1.867 56.648 54.840 -0.098 0.000 0.767 97 L CB -0.960 41.055 42.059 -0.074 0.000 0.917 97 L HN 0.666 nan 8.230 nan 0.000 0.441 98 T N -4.640 109.850 114.554 -0.107 0.000 3.023 98 T HA 0.266 4.618 4.350 0.003 0.000 0.253 98 T C 0.952 175.626 174.700 -0.044 0.000 1.038 98 T CA 0.014 62.075 62.100 -0.065 0.000 0.962 98 T CB -0.017 68.816 68.868 -0.058 0.000 1.018 98 T HN 0.092 nan 8.240 nan 0.000 0.521 99 I N 1.013 121.543 120.570 -0.066 0.000 5.998 99 I HA -0.226 3.946 4.170 0.003 0.000 0.126 99 I C 0.197 176.389 176.117 0.124 0.000 1.819 99 I CA 0.221 61.566 61.300 0.074 0.000 2.045 99 I CB -2.423 35.619 38.000 0.071 0.000 3.421 99 I HN 0.486 nan 8.210 nan 0.000 0.171 100 N N 2.339 121.059 118.700 0.034 0.000 2.524 100 N HA 0.222 4.963 4.740 0.003 0.000 0.283 100 N C 0.326 175.935 175.510 0.166 0.000 1.142 100 N CA -0.275 52.820 53.050 0.075 0.000 0.984 100 N CB 0.490 38.988 38.487 0.017 0.000 1.155 100 N HN 0.337 nan 8.380 nan 0.000 0.467 101 N N 1.811 120.610 118.700 0.165 0.000 2.756 101 N HA -0.188 4.554 4.740 0.003 0.000 0.248 101 N C -1.299 174.385 175.510 0.290 0.000 1.062 101 N CA 0.573 53.734 53.050 0.185 0.000 0.696 101 N CB -1.062 37.521 38.487 0.159 0.000 0.946 101 N HN 0.661 nan 8.380 nan 0.000 0.548 102 D N 1.296 121.845 120.400 0.249 0.000 2.608 102 D HA 0.384 5.026 4.640 0.003 0.000 0.224 102 D C 0.015 176.325 176.300 0.016 0.000 1.123 102 D CA 0.033 54.137 54.000 0.173 0.000 1.030 102 D CB -0.239 40.719 40.800 0.263 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 0.695 121.247 120.570 -0.029 0.000 2.722 103 I HA 0.390 4.562 4.170 0.003 0.000 0.295 103 I C -1.192 174.901 176.117 -0.039 0.000 1.161 103 I CA -0.334 60.950 61.300 -0.027 0.000 1.032 103 I CB 2.218 40.226 38.000 0.014 0.000 1.244 103 I HN -0.081 nan 8.210 nan 0.000 0.421 104 T N 7.062 121.608 114.554 -0.014 0.000 2.912 104 T HA 0.549 4.900 4.350 0.003 0.000 0.299 104 T C -0.921 173.846 174.700 0.113 0.000 1.052 104 T CA -0.437 61.689 62.100 0.044 0.000 0.996 104 T CB 1.705 70.575 68.868 0.004 0.000 1.070 104 T HN 0.343 nan 8.240 nan 0.000 0.465 105 L N 3.386 124.741 121.223 0.220 0.000 2.325 105 L HA 0.650 4.992 4.340 0.003 0.000 0.278 105 L C -0.880 176.253 176.870 0.438 0.000 1.023 105 L CA -0.933 54.098 54.840 0.319 0.000 0.811 105 L CB 1.288 43.543 42.059 0.327 0.000 1.249 105 L HN 0.392 nan 8.230 nan 0.000 0.431 106 L N 3.140 124.582 121.223 0.366 0.000 2.333 106 L HA 0.487 4.829 4.340 0.003 0.000 0.280 106 L C -0.440 176.481 176.870 0.085 0.000 1.004 106 L CA -0.714 54.261 54.840 0.225 0.000 0.820 106 L CB 1.736 43.858 42.059 0.105 0.000 1.247 106 L HN 0.410 nan 8.230 nan 0.000 0.416 107 K N 3.906 124.222 120.400 -0.140 0.000 2.234 107 K HA 0.529 4.851 4.320 0.003 0.000 0.277 107 K C -0.821 175.561 176.600 -0.364 0.000 1.038 107 K CA -0.261 55.597 56.287 -0.714 0.000 0.888 107 K CB 0.713 32.705 32.500 -0.847 0.000 1.091 107 K HN 0.497 nan 8.250 nan 0.000 0.467 108 L N 3.739 124.745 121.223 -0.361 0.000 2.417 108 L HA 0.141 4.483 4.340 0.003 0.000 0.268 108 L C 1.175 177.946 176.870 -0.165 0.000 1.158 108 L CA -0.351 54.376 54.840 -0.188 0.000 0.819 108 L CB 1.415 43.398 42.059 -0.127 0.000 1.112 108 L HN 0.894 nan 8.230 nan 0.000 0.458 109 S N -0.659 114.980 115.700 -0.101 0.000 2.425 109 S HA -0.026 4.445 4.470 0.003 0.000 0.225 109 S C 0.751 175.311 174.600 -0.067 0.000 1.024 109 S CA 0.350 58.502 58.200 -0.080 0.000 0.951 109 S CB -0.298 62.869 63.200 -0.055 0.000 0.796 109 S HN 0.803 nan 8.310 nan 0.000 0.498 110 T N 0.513 115.032 114.554 -0.059 0.000 2.812 110 T HA 0.794 5.146 4.350 0.003 0.000 0.282 110 T C -0.292 174.377 174.700 -0.052 0.000 0.990 110 T CA -0.735 61.337 62.100 -0.046 0.000 0.960 110 T CB 1.662 70.514 68.868 -0.027 0.000 0.948 110 T HN 0.316 nan 8.240 nan 0.000 0.438 111 A N 2.691 125.474 122.820 -0.061 0.000 2.498 111 A HA 0.637 4.958 4.320 0.003 0.000 0.239 111 A C 0.972 178.526 177.584 -0.050 0.000 1.068 111 A CA -0.296 51.696 52.037 -0.076 0.000 0.766 111 A CB -0.551 18.389 19.000 -0.099 0.000 1.003 111 A HN 1.473 nan 8.150 nan 0.000 0.497 112 A N 1.845 124.646 122.820 -0.032 0.000 2.425 112 A HA 0.492 4.814 4.320 0.003 0.000 0.242 112 A C 0.766 178.350 177.584 0.001 0.000 1.077 112 A CA 0.549 52.619 52.037 0.056 0.000 0.781 112 A CB 0.079 19.211 19.000 0.219 0.000 1.020 112 A HN 1.677 nan 8.150 nan 0.000 0.494 113 S N 1.861 117.623 115.700 0.103 0.000 2.461 113 S HA 0.567 5.038 4.470 0.003 0.000 0.322 113 S C -0.613 174.158 174.600 0.284 0.000 1.063 113 S CA -0.653 57.606 58.200 0.097 0.000 1.120 113 S CB -0.456 62.781 63.200 0.062 0.000 0.968 113 S HN 0.365 nan 8.310 nan 0.000 0.467 114 F N 3.745 123.723 119.950 0.045 0.000 2.518 114 F HA 0.491 5.019 4.527 0.002 0.000 0.359 114 F C 1.364 177.186 175.800 0.037 0.000 1.118 114 F CA -0.621 57.410 58.000 0.051 0.000 1.287 114 F CB 0.827 39.864 39.000 0.062 0.000 1.132 114 F HN 0.789 nan 8.300 nan 0.000 0.587 115 S N 1.801 117.611 115.700 0.183 0.000 2.800 115 S HA 0.230 4.702 4.470 0.003 0.000 0.293 115 S C 0.431 175.040 174.600 0.016 0.000 1.209 115 S CA -0.686 57.565 58.200 0.085 0.000 0.884 115 S CB 1.432 64.677 63.200 0.074 0.000 1.244 115 S HN 0.522 nan 8.310 nan 0.000 0.540 116 Q N 0.183 119.980 119.800 -0.005 0.000 2.170 116 Q HA -0.058 4.284 4.340 0.003 0.000 0.203 116 Q C 1.599 177.553 176.000 -0.076 0.000 0.976 116 Q CA 2.137 57.915 55.803 -0.042 0.000 0.858 116 Q CB -0.373 28.340 28.738 -0.042 0.000 0.907 116 Q HN 0.909 nan 8.270 nan 0.000 0.433 117 T N -3.930 110.590 114.554 -0.057 0.000 3.040 117 T HA 0.263 4.615 4.350 0.003 0.000 0.250 117 T C 0.104 174.761 174.700 -0.073 0.000 1.058 117 T CA -0.311 61.744 62.100 -0.075 0.000 0.988 117 T CB 0.750 69.595 68.868 -0.037 0.000 0.993 117 T HN -0.052 nan 8.240 nan 0.000 0.519 118 V N 2.704 122.578 119.914 -0.067 0.000 2.419 118 V HA 0.737 4.859 4.120 0.003 0.000 0.287 118 V C -0.431 175.431 176.094 -0.385 0.000 1.017 118 V CA -0.451 61.799 62.300 -0.083 0.000 0.844 118 V CB 1.059 32.937 31.823 0.090 0.000 1.011 118 V HN 0.707 nan 8.190 nan 0.000 0.429 119 S N 3.479 118.823 115.700 -0.594 0.000 2.672 119 S HA 0.938 5.409 4.470 0.003 0.000 0.271 119 S C -0.602 173.702 174.600 -0.495 0.000 1.171 119 S CA -0.319 57.241 58.200 -1.068 0.000 0.817 119 S CB 1.908 64.824 63.200 -0.473 0.000 1.150 119 S HN 1.319 nan 8.310 nan 0.000 0.478 120 A N 0.308 122.963 122.820 -0.275 0.000 2.306 120 A HA 0.820 5.142 4.320 0.003 0.000 0.330 120 A C -0.080 177.554 177.584 0.082 0.000 1.146 120 A CA -0.751 51.337 52.037 0.085 0.000 0.827 120 A CB 1.135 20.256 19.000 0.203 0.000 1.178 120 A HN 1.452 nan 8.150 nan 0.000 0.490 121 V N 1.305 121.136 119.914 -0.139 0.000 2.785 121 V HA 0.375 4.497 4.120 0.003 0.000 0.300 121 V C 0.244 176.127 176.094 -0.352 0.000 1.062 121 V CA -0.582 61.280 62.300 -0.730 0.000 1.029 121 V CB 0.945 32.015 31.823 -1.254 0.000 1.024 121 V HN 1.031 nan 8.190 nan 0.000 0.477 122 C N 5.675 124.767 119.300 -0.347 0.000 2.534 122 C HA 0.497 4.958 4.460 0.003 0.000 0.385 122 C C 0.226 175.120 174.990 -0.161 0.000 1.264 122 C CA -0.754 58.160 59.018 -0.174 0.000 2.342 122 C CB 0.073 27.745 27.740 -0.113 0.000 2.564 122 C HN 0.753 nan 8.230 nan 0.000 0.603 123 L N 3.422 124.589 121.223 -0.093 0.000 2.334 123 L HA 0.472 4.814 4.340 0.003 0.000 0.275 123 L C -1.582 175.275 176.870 -0.022 0.000 1.036 123 L CA -1.124 53.672 54.840 -0.073 0.000 0.807 123 L CB 0.874 42.894 42.059 -0.065 0.000 1.231 123 L HN 0.584 nan 8.230 nan 0.000 0.438 124 P HA 0.258 nan 4.420 nan 0.000 0.277 124 P C -0.767 176.563 177.300 0.051 0.000 1.271 124 P CA -0.550 62.608 63.100 0.096 0.000 0.795 124 P CB 0.854 32.689 31.700 0.225 0.000 1.101 125 S N -0.790 114.940 115.700 0.050 0.000 2.610 125 S HA 0.367 4.838 4.470 0.003 0.000 0.273 125 S C 1.481 176.096 174.600 0.025 0.000 1.274 125 S CA -0.001 58.208 58.200 0.016 0.000 1.023 125 S CB 1.015 64.212 63.200 -0.005 0.000 0.962 125 S HN 0.574 nan 8.310 nan 0.000 0.523 126 A N 2.217 125.042 122.820 0.009 0.000 1.986 126 A HA -0.113 4.208 4.320 0.003 0.000 0.220 126 A C 2.108 179.700 177.584 0.012 0.000 1.171 126 A CA 2.052 54.097 52.037 0.013 0.000 0.640 126 A CB -0.850 18.151 19.000 0.001 0.000 0.811 126 A HN 0.878 nan 8.150 nan 0.000 0.451 127 S N -0.349 115.349 115.700 -0.004 0.000 2.603 127 S HA 0.035 4.507 4.470 0.003 0.000 0.220 127 S C -0.073 174.501 174.600 -0.044 0.000 0.967 127 S CA -0.097 58.091 58.200 -0.020 0.000 0.920 127 S CB -0.365 62.818 63.200 -0.028 0.000 0.773 127 S HN 0.416 nan 8.310 nan 0.000 0.529 128 D N 2.740 123.116 120.400 -0.040 0.000 2.414 128 D HA 0.309 4.951 4.640 0.003 0.000 0.242 128 D C -0.762 175.418 176.300 -0.200 0.000 1.129 128 D CA 0.384 54.296 54.000 -0.146 0.000 0.885 128 D CB 0.730 41.451 40.800 -0.131 0.000 1.198 128 D HN 0.222 nan 8.370 nan 0.000 0.437 129 D N 1.153 121.308 120.400 -0.408 0.000 2.349 129 D HA 0.282 4.924 4.640 0.003 0.000 0.232 129 D C -1.167 174.760 176.300 -0.622 0.000 1.071 129 D CA -0.453 53.340 54.000 -0.345 0.000 0.832 129 D CB 0.221 40.898 40.800 -0.206 0.000 1.086 129 D HN 0.108 nan 8.370 nan 0.000 0.504 130 F N 2.346 122.290 119.950 -0.011 0.000 2.430 130 F HA 0.525 5.053 4.527 0.003 0.000 0.362 130 F C 0.662 176.457 175.800 -0.007 0.000 1.103 130 F CA -1.002 56.992 58.000 -0.010 0.000 1.045 130 F CB 1.472 40.465 39.000 -0.013 0.000 1.276 130 F HN 0.306 nan 8.300 nan 0.000 0.444 131 A N 2.294 125.174 122.820 0.100 0.000 2.386 131 A HA 0.684 5.006 4.320 0.003 0.000 0.248 131 A C 0.327 177.953 177.584 0.069 0.000 1.082 131 A CA -0.267 51.808 52.037 0.062 0.000 0.789 131 A CB 0.194 19.209 19.000 0.026 0.000 1.025 131 A HN 0.865 nan 8.150 nan 0.000 0.490 132 A N 0.496 123.344 122.820 0.047 0.000 2.498 132 A HA 0.487 4.809 4.320 0.003 0.000 0.239 132 A C 1.582 179.186 177.584 0.033 0.000 1.068 132 A CA 0.853 52.912 52.037 0.038 0.000 0.766 132 A CB -0.585 18.430 19.000 0.026 0.000 1.003 132 A HN 2.731 nan 8.150 nan 0.000 0.497 133 G N 1.401 110.219 108.800 0.031 0.000 2.254 133 G HA2 -0.206 3.756 3.960 0.003 0.000 0.225 133 G HA3 -0.206 3.756 3.960 0.003 0.000 0.225 133 G C 0.523 175.443 174.900 0.033 0.000 1.003 133 G CA 0.328 45.444 45.100 0.027 0.000 0.622 133 G HN 1.254 nan 8.290 nan 0.000 0.507 134 T N 2.554 117.137 114.554 0.048 0.000 2.928 134 T HA 0.452 4.804 4.350 0.003 0.000 0.305 134 T C 0.429 175.157 174.700 0.047 0.000 1.035 134 T CA 1.023 63.159 62.100 0.060 0.000 1.145 134 T CB 1.203 70.132 68.868 0.103 0.000 0.963 134 T HN 0.245 nan 8.240 nan 0.000 0.545 135 T N 3.849 118.429 114.554 0.044 0.000 2.728 135 T HA 0.401 4.753 4.350 0.003 0.000 0.296 135 T C 0.229 174.949 174.700 0.034 0.000 0.940 135 T CA -0.544 61.576 62.100 0.033 0.000 1.013 135 T CB -0.068 68.820 68.868 0.033 0.000 0.912 135 T HN 0.690 nan 8.240 nan 0.000 0.484 136 C N 2.821 122.127 119.300 0.010 0.000 2.803 136 C HA 0.867 5.329 4.460 0.003 0.000 0.389 136 C C 0.045 175.019 174.990 -0.028 0.000 1.433 136 C CA -0.647 58.365 59.018 -0.011 0.000 1.714 136 C CB 1.597 29.304 27.740 -0.054 0.000 2.106 136 C HN 0.592 nan 8.230 nan 0.000 0.480 137 V N 0.368 120.240 119.914 -0.071 0.000 2.735 137 V HA 0.719 4.841 4.120 0.003 0.000 0.310 137 V C -0.247 175.709 176.094 -0.229 0.000 1.061 137 V CA -0.156 62.057 62.300 -0.145 0.000 0.913 137 V CB 2.001 33.716 31.823 -0.181 0.000 1.005 137 V HN 0.956 nan 8.190 nan 0.000 0.428 138 T N 2.400 116.807 114.554 -0.246 0.000 2.876 138 T HA 0.764 5.116 4.350 0.003 0.000 0.289 138 T C -0.494 174.002 174.700 -0.340 0.000 1.014 138 T CA -0.115 61.836 62.100 -0.249 0.000 0.986 138 T CB 1.507 70.286 68.868 -0.148 0.000 1.021 138 T HN 1.035 nan 8.240 nan 0.000 0.458 139 T N 0.655 114.983 114.554 -0.377 0.000 2.916 139 T HA 0.948 5.300 4.350 0.003 0.000 0.292 139 T C 0.082 174.586 174.700 -0.326 0.000 1.055 139 T CA -0.386 61.445 62.100 -0.448 0.000 1.009 139 T CB 1.722 70.162 68.868 -0.713 0.000 1.118 139 T HN 1.193 nan 8.240 nan 0.000 0.497 140 G N -0.535 108.018 108.800 -0.413 0.000 2.320 140 G HA2 0.349 4.311 3.960 0.003 0.000 0.297 140 G HA3 0.349 4.311 3.960 0.003 0.000 0.297 140 G C -1.422 173.218 174.900 -0.434 0.000 1.344 140 G CA -0.870 44.023 45.100 -0.345 0.000 0.851 140 G HN 0.691 nan 8.290 nan 0.000 0.567 141 W N 1.313 122.473 121.300 -0.234 0.000 3.015 141 W HA 0.423 5.085 4.660 0.002 0.000 0.429 141 W C 1.011 177.386 176.519 -0.241 0.000 0.976 141 W CA -0.201 56.928 57.345 -0.359 0.000 2.086 141 W CB 0.927 29.942 29.460 -0.743 0.000 1.125 141 W HN 0.818 nan 8.180 nan 0.000 0.721 142 G N 0.753 109.604 108.800 0.085 0.000 2.651 142 G HA2 0.352 4.314 3.960 0.003 0.000 0.260 142 G HA3 0.352 4.314 3.960 0.003 0.000 0.260 142 G C 0.075 175.022 174.900 0.078 0.000 1.216 142 G CA -0.728 44.440 45.100 0.113 0.000 0.913 142 G HN -0.007 nan 8.290 nan 0.000 0.535 143 L N -0.031 121.253 121.223 0.102 0.000 2.593 143 L HA 0.010 4.352 4.340 0.003 0.000 0.287 143 L C 2.050 178.962 176.870 0.069 0.000 1.243 143 L CA 0.558 55.455 54.840 0.096 0.000 0.890 143 L CB 0.485 42.630 42.059 0.144 0.000 1.134 143 L HN 0.812 nan 8.230 nan 0.000 0.502 144 T N -0.364 114.221 114.554 0.053 0.000 3.044 144 T HA 0.177 4.528 4.350 0.003 0.000 0.250 144 T C 0.769 175.498 174.700 0.048 0.000 1.081 144 T CA -0.020 62.101 62.100 0.035 0.000 1.040 144 T CB 0.310 69.187 68.868 0.016 0.000 0.962 144 T HN 0.583 nan 8.240 nan 0.000 0.506 145 R N -0.498 120.042 120.500 0.068 0.000 2.604 145 R HA 0.502 4.843 4.340 0.003 0.000 0.270 145 R C -2.087 174.285 176.300 0.120 0.000 1.052 145 R CA -0.796 55.351 56.100 0.079 0.000 0.902 145 R CB 2.026 32.348 30.300 0.036 0.000 1.233 145 R HN 0.291 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758