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 3cip_1_G DATA FIRST_RESID -2 DATA SEQUENCE AGHMVVEHPE FLKAGKEPGL QIWRVEKFDL VPVPTNLYGD FFTGDAYVIL DATA SEQUENCE KTVQLRNGNL QYDLHYWLGN ECSQDESGAA AIFTVQLDDY LNGRAVQHRE DATA SEQUENCE VQGFESATFL GYFKSGLKYK KGGVASGF 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 0.000 177.609 177.584 0.042 0.000 1.274 -2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 -2 A CB 0.000 19.015 19.000 0.024 0.000 0.831 -1 G N 0.353 109.180 108.800 0.046 0.000 2.634 -1 G HA2 -0.347 3.610 3.960 -0.004 0.000 0.318 -1 G HA3 -0.347 3.610 3.960 -0.004 0.000 0.318 -1 G C 0.733 175.754 174.900 0.201 0.000 1.207 -1 G CA 1.264 46.404 45.100 0.068 0.000 0.987 -1 G HN 1.537 nan 8.290 nan 0.000 0.547 0 H N 0.597 119.669 119.070 0.004 0.000 2.539 0 H HA 0.384 4.938 4.556 -0.004 0.000 0.269 0 H C 1.082 176.413 175.328 0.005 0.000 0.980 0 H CA 0.022 56.072 56.048 0.004 0.000 1.152 0 H CB 0.114 29.876 29.762 0.001 0.000 1.407 0 H HN 0.254 nan 8.280 nan 0.000 0.564 1 M N 1.370 121.044 119.600 0.124 0.000 2.528 1 M HA 0.366 4.844 4.480 -0.004 0.000 0.321 1 M C -0.642 175.692 176.300 0.057 0.000 1.153 1 M CA -1.050 54.292 55.300 0.070 0.000 0.951 1 M CB 3.073 35.700 32.600 0.044 0.000 1.705 1 M HN -0.130 nan 8.290 nan 0.000 0.451 2 V N -0.304 119.638 119.914 0.048 0.000 3.001 2 V HA 0.642 4.759 4.120 -0.004 0.000 0.314 2 V C -0.343 175.781 176.094 0.050 0.000 1.099 2 V CA -1.055 61.280 62.300 0.059 0.000 0.989 2 V CB 1.710 33.572 31.823 0.064 0.000 1.040 2 V HN 0.604 nan 8.190 nan 0.000 0.434 3 V N 2.619 122.585 119.914 0.087 0.000 2.493 3 V HA 0.160 4.277 4.120 -0.004 0.000 0.292 3 V C 1.015 177.124 176.094 0.025 0.000 1.016 3 V CA 0.766 63.093 62.300 0.044 0.000 1.097 3 V CB 0.153 32.071 31.823 0.158 0.000 0.947 3 V HN 1.118 nan 8.190 nan 0.000 0.479 4 E N 1.691 121.861 120.200 -0.049 0.000 2.541 4 E HA 0.085 4.432 4.350 -0.004 0.000 0.219 4 E C 0.528 177.086 176.600 -0.069 0.000 0.922 4 E CA -0.360 56.019 56.400 -0.035 0.000 1.095 4 E CB 0.388 30.067 29.700 -0.034 0.000 1.112 4 E HN 0.762 nan 8.360 nan 0.000 0.516 5 H N 2.778 121.703 119.070 -0.242 0.000 3.107 5 H HA -0.008 4.545 4.556 -0.004 0.000 0.301 5 H C -1.822 173.437 175.328 -0.116 0.000 0.981 5 H CA -1.051 54.849 56.048 -0.247 0.000 1.443 5 H CB 1.074 30.530 29.762 -0.509 0.000 1.479 5 H HN -0.074 nan 8.280 nan 0.000 0.564 6 P HA -0.150 nan 4.420 nan 0.000 0.217 6 P C 1.176 178.578 177.300 0.170 0.000 1.148 6 P CA 1.080 64.181 63.100 0.002 0.000 0.828 6 P CB 0.461 32.117 31.700 -0.073 0.000 0.783 7 E N -1.719 118.710 120.200 0.382 0.000 2.158 7 E HA -0.060 4.287 4.350 -0.004 0.000 0.191 7 E C 1.844 178.533 176.600 0.148 0.000 0.982 7 E CA 0.782 57.376 56.400 0.322 0.000 0.823 7 E CB -0.728 29.112 29.700 0.232 0.000 0.766 7 E HN 0.284 nan 8.360 nan 0.000 0.468 8 F N 1.181 120.988 119.950 -0.238 0.000 2.134 8 F HA -0.099 4.425 4.527 -0.004 0.000 0.299 8 F C 2.326 177.866 175.800 -0.434 0.000 1.097 8 F CA 0.739 58.399 58.000 -0.567 0.000 1.264 8 F CB -0.758 37.741 39.000 -0.835 0.000 1.001 8 F HN -0.030 nan 8.300 nan 0.000 0.479 9 L N -0.446 120.788 121.223 0.018 0.000 2.187 9 L HA -0.231 4.107 4.340 -0.004 0.000 0.213 9 L C 2.057 179.033 176.870 0.176 0.000 1.100 9 L CA 1.412 56.331 54.840 0.133 0.000 0.765 9 L CB -0.630 41.503 42.059 0.123 0.000 0.904 9 L HN 0.140 nan 8.230 nan 0.000 0.437 10 K N 0.090 120.596 120.400 0.175 0.000 2.361 10 K HA 0.170 4.488 4.320 -0.004 0.000 0.196 10 K C 0.878 177.624 176.600 0.245 0.000 1.039 10 K CA 0.101 56.513 56.287 0.209 0.000 1.001 10 K CB 0.203 32.849 32.500 0.244 0.000 0.795 10 K HN 0.164 nan 8.250 nan 0.000 0.495 11 A N 1.162 124.120 122.820 0.229 0.000 2.454 11 A HA 0.415 4.733 4.320 -0.004 0.000 0.260 11 A C 0.975 178.677 177.584 0.198 0.000 1.106 11 A CA 0.533 52.719 52.037 0.248 0.000 0.780 11 A CB -0.377 18.617 19.000 -0.010 0.000 1.044 11 A HN 0.468 nan 8.150 nan 0.000 0.498 12 G N 2.324 111.257 108.800 0.222 0.000 2.221 12 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.265 12 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.265 12 G C 0.682 175.777 174.900 0.325 0.000 1.041 12 G CA 0.788 46.063 45.100 0.292 0.000 0.807 12 G HN 0.845 nan 8.290 nan 0.000 0.502 13 K N -0.176 120.359 120.400 0.225 0.000 2.243 13 K HA 0.112 4.429 4.320 -0.004 0.000 0.201 13 K C 1.170 177.853 176.600 0.138 0.000 1.051 13 K CA 1.411 57.804 56.287 0.176 0.000 0.970 13 K CB 0.212 32.798 32.500 0.143 0.000 0.755 13 K HN 0.857 nan 8.250 nan 0.000 0.465 14 E N 0.256 120.533 120.200 0.127 0.000 2.433 14 E HA 0.326 4.673 4.350 -0.004 0.000 0.278 14 E C -3.049 173.590 176.600 0.065 0.000 0.976 14 E CA -2.597 53.849 56.400 0.077 0.000 0.793 14 E CB 1.544 31.274 29.700 0.051 0.000 1.311 14 E HN -0.300 nan 8.360 nan 0.000 0.460 15 P HA 0.295 nan 4.420 nan 0.000 0.265 15 P C -0.172 177.123 177.300 -0.008 0.000 1.193 15 P CA 0.882 63.983 63.100 0.001 0.000 0.765 15 P CB 0.709 32.398 31.700 -0.017 0.000 0.823 16 G N 1.192 109.975 108.800 -0.029 0.000 2.350 16 G HA2 0.282 4.240 3.960 -0.004 0.000 0.282 16 G HA3 0.282 4.240 3.960 -0.004 0.000 0.282 16 G C -2.428 172.416 174.900 -0.093 0.000 1.314 16 G CA -0.749 44.316 45.100 -0.058 0.000 0.915 16 G HN 0.582 nan 8.290 nan 0.000 0.499 17 L N 0.281 121.445 121.223 -0.099 0.000 2.341 17 L HA 0.802 5.139 4.340 -0.004 0.000 0.278 17 L C -0.176 176.665 176.870 -0.049 0.000 1.005 17 L CA -0.364 54.386 54.840 -0.151 0.000 0.818 17 L CB 1.822 43.745 42.059 -0.226 0.000 1.259 17 L HN 0.677 nan 8.230 nan 0.000 0.418 18 Q N 5.138 124.831 119.800 -0.178 0.000 2.356 18 Q HA 0.691 5.028 4.340 -0.004 0.000 0.270 18 Q C -1.441 174.172 176.000 -0.644 0.000 1.058 18 Q CA -0.481 55.078 55.803 -0.406 0.000 0.802 18 Q CB 2.972 31.376 28.738 -0.556 0.000 1.303 18 Q HN 0.556 nan 8.270 nan 0.000 0.444 19 I N 1.474 121.539 120.570 -0.842 0.000 2.533 19 I HA 0.490 4.658 4.170 -0.004 0.000 0.290 19 I C -0.944 174.902 176.117 -0.452 0.000 1.056 19 I CA -0.725 60.243 61.300 -0.552 0.000 1.057 19 I CB 1.518 39.086 38.000 -0.719 0.000 1.240 19 I HN 0.405 nan 8.210 nan 0.000 0.423 20 W N 4.434 125.828 121.300 0.156 0.000 2.781 20 W HA 0.576 5.233 4.660 -0.004 0.000 0.345 20 W C -0.253 176.380 176.519 0.190 0.000 1.085 20 W CA -0.799 56.627 57.345 0.136 0.000 1.198 20 W CB 2.286 31.765 29.460 0.031 0.000 1.423 20 W HN 0.344 nan 8.180 nan 0.000 0.532 21 R N 0.936 121.605 120.500 0.281 0.000 2.589 21 R HA 0.514 4.852 4.340 -0.004 0.000 0.293 21 R C -0.948 175.357 176.300 0.009 0.000 0.963 21 R CA -0.525 55.541 56.100 -0.056 0.000 0.905 21 R CB 1.778 31.929 30.300 -0.249 0.000 1.144 21 R HN 0.270 nan 8.270 nan 0.000 0.459 22 V N 4.338 124.243 119.914 -0.016 0.000 2.479 22 V HA 0.101 4.218 4.120 -0.004 0.000 0.281 22 V C -0.221 175.855 176.094 -0.030 0.000 1.031 22 V CA 0.464 62.795 62.300 0.051 0.000 1.038 22 V CB 0.888 32.770 31.823 0.098 0.000 0.981 22 V HN 0.800 nan 8.190 nan 0.000 0.478 23 E N 4.668 124.868 120.200 0.000 0.000 2.255 23 E HA 0.378 4.725 4.350 -0.004 0.000 0.256 23 E C -0.645 175.933 176.600 -0.038 0.000 0.887 23 E CA -0.908 55.468 56.400 -0.040 0.000 0.782 23 E CB 1.384 31.079 29.700 -0.008 0.000 1.214 23 E HN 0.567 nan 8.360 nan 0.000 0.417 24 K N 2.372 122.676 120.400 -0.160 0.000 3.730 24 K HA -0.245 4.072 4.320 -0.004 0.000 0.276 24 K C -0.673 175.915 176.600 -0.020 0.000 0.904 24 K CA 0.632 56.789 56.287 -0.217 0.000 0.741 24 K CB -1.579 30.893 32.500 -0.047 0.000 1.542 24 K HN 0.768 nan 8.250 nan 0.000 0.446 25 F N -3.161 116.814 119.950 0.043 0.000 2.953 25 F HA -0.308 4.216 4.527 -0.004 0.000 0.292 25 F C 0.613 176.575 175.800 0.270 0.000 0.747 25 F CA 1.063 59.115 58.000 0.087 0.000 1.222 25 F CB -0.957 38.049 39.000 0.011 0.000 1.457 25 F HN 0.456 nan 8.300 nan 0.000 0.383 26 D N 0.184 120.805 120.400 0.368 0.000 2.477 26 D HA 0.619 5.256 4.640 -0.004 0.000 0.234 26 D C -1.184 175.149 176.300 0.055 0.000 1.048 26 D CA -0.597 53.577 54.000 0.290 0.000 0.959 26 D CB 1.661 42.582 40.800 0.202 0.000 1.408 26 D HN -0.051 nan 8.370 nan 0.000 0.496 27 L N 2.471 123.517 121.223 -0.295 0.000 2.276 27 L HA 0.478 4.816 4.340 -0.004 0.000 0.286 27 L C -1.258 175.600 176.870 -0.020 0.000 1.024 27 L CA -0.509 54.065 54.840 -0.445 0.000 0.826 27 L CB 1.040 42.417 42.059 -1.136 0.000 1.211 27 L HN 0.187 nan 8.230 nan 0.000 0.422 28 V N 7.413 127.418 119.914 0.152 0.000 2.448 28 V HA 0.523 4.640 4.120 -0.004 0.000 0.295 28 V C -2.084 174.223 176.094 0.356 0.000 1.025 28 V CA -1.620 60.824 62.300 0.239 0.000 0.859 28 V CB 1.737 33.644 31.823 0.140 0.000 0.988 28 V HN 0.642 nan 8.190 nan 0.000 0.431 29 P HA 0.117 nan 4.420 nan 0.000 0.268 29 P C -0.427 176.951 177.300 0.130 0.000 1.205 29 P CA 0.087 63.294 63.100 0.178 0.000 0.771 29 P CB 0.913 32.685 31.700 0.120 0.000 0.858 30 V N 5.681 125.659 119.914 0.106 0.000 2.530 30 V HA 0.160 4.277 4.120 -0.004 0.000 0.282 30 V C -1.835 174.367 176.094 0.179 0.000 1.048 30 V CA -1.580 60.826 62.300 0.177 0.000 0.997 30 V CB 0.308 32.248 31.823 0.196 0.000 0.987 30 V HN 0.544 nan 8.190 nan 0.000 0.477 31 P HA 0.035 nan 4.420 nan 0.000 0.262 31 P C 1.162 178.408 177.300 -0.089 0.000 1.182 31 P CA 0.227 63.330 63.100 0.005 0.000 0.761 31 P CB 0.431 32.132 31.700 0.002 0.000 0.795 32 T N -0.584 113.782 114.554 -0.313 0.000 2.881 32 T HA -0.203 4.145 4.350 -0.004 0.000 0.270 32 T C 1.301 175.693 174.700 -0.513 0.000 1.068 32 T CA 1.330 62.944 62.100 -0.811 0.000 1.131 32 T CB -0.807 67.635 68.868 -0.710 0.000 0.871 32 T HN 0.457 nan 8.240 nan 0.000 0.479 33 N N 1.639 120.188 118.700 -0.253 0.000 2.550 33 N HA -0.019 4.719 4.740 -0.004 0.000 0.186 33 N C 1.349 176.793 175.510 -0.110 0.000 1.110 33 N CA 0.495 53.449 53.050 -0.161 0.000 0.912 33 N CB -0.540 37.879 38.487 -0.114 0.000 0.968 33 N HN 0.479 nan 8.380 nan 0.000 0.448 34 L N -0.487 120.692 121.223 -0.074 0.000 2.693 34 L HA 0.250 4.587 4.340 -0.004 0.000 0.235 34 L C -0.196 176.640 176.870 -0.057 0.000 1.127 34 L CA -0.483 54.315 54.840 -0.069 0.000 0.914 34 L CB -0.179 41.850 42.059 -0.050 0.000 1.193 34 L HN -0.109 nan 8.230 nan 0.000 0.502 35 Y N 1.192 121.361 120.300 -0.218 0.000 2.717 35 Y HA 0.231 4.779 4.550 -0.004 0.000 0.330 35 Y C 1.529 177.246 175.900 -0.305 0.000 1.217 35 Y CA 0.685 58.644 58.100 -0.235 0.000 1.506 35 Y CB 0.197 38.604 38.460 -0.089 0.000 1.268 35 Y HN 0.255 nan 8.280 nan 0.000 0.561 36 G N 2.496 110.953 108.800 -0.572 0.000 2.213 36 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.236 36 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.236 36 G C -0.281 174.096 174.900 -0.871 0.000 0.991 36 G CA -0.073 44.510 45.100 -0.862 0.000 0.629 36 G HN 0.535 nan 8.290 nan 0.000 0.517 37 D N 0.844 120.753 120.400 -0.817 0.000 2.456 37 D HA 0.547 5.185 4.640 -0.004 0.000 0.219 37 D C -0.319 175.478 176.300 -0.839 0.000 1.126 37 D CA -0.061 53.560 54.000 -0.631 0.000 0.890 37 D CB 0.106 40.644 40.800 -0.438 0.000 1.025 37 D HN 0.181 nan 8.370 nan 0.000 0.511 38 F N 1.432 121.044 119.950 -0.562 0.000 2.415 38 F HA 0.342 4.866 4.527 -0.004 0.000 0.348 38 F C 0.719 176.400 175.800 -0.199 0.000 1.119 38 F CA -0.971 56.613 58.000 -0.693 0.000 1.069 38 F CB 0.794 38.989 39.000 -1.343 0.000 1.124 38 F HN 0.150 nan 8.300 nan 0.000 0.472 39 F N 1.872 122.034 119.950 0.352 0.000 2.541 39 F HA 0.042 4.566 4.527 -0.004 0.000 0.378 39 F C 1.858 177.957 175.800 0.498 0.000 1.068 39 F CA -0.134 58.092 58.000 0.377 0.000 1.199 39 F CB 0.961 40.163 39.000 0.337 0.000 1.091 39 F HN 0.606 nan 8.300 nan 0.000 0.555 40 T N -0.828 114.059 114.554 0.557 0.000 3.051 40 T HA -0.054 4.293 4.350 -0.004 0.000 0.269 40 T C 1.831 176.708 174.700 0.295 0.000 1.127 40 T CA 0.800 63.145 62.100 0.409 0.000 1.107 40 T CB -0.279 68.711 68.868 0.203 0.000 0.898 40 T HN 0.713 nan 8.240 nan 0.000 0.517 41 G N 0.374 109.358 108.800 0.306 0.000 3.088 41 G HA2 0.260 4.217 3.960 -0.004 0.000 0.212 41 G HA3 0.260 4.217 3.960 -0.004 0.000 0.212 41 G C -0.276 174.722 174.900 0.163 0.000 1.173 41 G CA -0.281 44.920 45.100 0.170 0.000 0.779 41 G HN 0.420 nan 8.290 nan 0.000 0.540 42 D N -0.863 119.729 120.400 0.320 0.000 2.533 42 D HA 0.693 5.330 4.640 -0.004 0.000 0.247 42 D C -0.460 176.060 176.300 0.366 0.000 1.056 42 D CA -0.289 53.858 54.000 0.244 0.000 1.054 42 D CB 1.993 42.894 40.800 0.168 0.000 1.400 42 D HN 0.076 nan 8.370 nan 0.000 0.533 43 A N 0.346 123.284 122.820 0.197 0.000 2.374 43 A HA 0.742 5.060 4.320 -0.004 0.000 0.317 43 A C -1.651 176.092 177.584 0.266 0.000 1.094 43 A CA -0.468 51.775 52.037 0.344 0.000 0.765 43 A CB 0.933 20.055 19.000 0.203 0.000 1.268 43 A HN 0.459 nan 8.150 nan 0.000 0.438 44 Y N -0.335 120.261 120.300 0.494 0.000 2.576 44 Y HA 0.594 5.141 4.550 -0.004 0.000 0.346 44 Y C -0.232 175.958 175.900 0.484 0.000 1.018 44 Y CA -0.873 57.521 58.100 0.490 0.000 1.050 44 Y CB 2.444 41.258 38.460 0.589 0.000 1.280 44 Y HN 0.433 nan 8.280 nan 0.000 0.474 45 V N 3.642 123.945 119.914 0.648 0.000 2.487 45 V HA 0.494 4.611 4.120 -0.004 0.000 0.298 45 V C -0.964 175.532 176.094 0.670 0.000 1.028 45 V CA -0.664 61.992 62.300 0.594 0.000 0.860 45 V CB 1.539 33.617 31.823 0.425 0.000 0.991 45 V HN 0.467 nan 8.190 nan 0.000 0.427 46 I N 5.710 126.654 120.570 0.624 0.000 2.436 46 I HA 0.510 4.677 4.170 -0.004 0.000 0.289 46 I C -0.729 175.691 176.117 0.504 0.000 1.010 46 I CA -0.403 61.213 61.300 0.527 0.000 1.098 46 I CB 1.783 40.178 38.000 0.657 0.000 1.266 46 I HN 0.442 nan 8.210 nan 0.000 0.434 47 L N 6.967 128.408 121.223 0.364 0.000 2.319 47 L HA 0.619 4.957 4.340 -0.004 0.000 0.281 47 L C -0.592 176.355 176.870 0.130 0.000 1.005 47 L CA -0.620 54.416 54.840 0.326 0.000 0.828 47 L CB 0.946 43.241 42.059 0.394 0.000 1.227 47 L HN 0.439 nan 8.230 nan 0.000 0.415 48 K N 3.024 123.487 120.400 0.106 0.000 2.240 48 K HA 0.593 4.911 4.320 -0.004 0.000 0.271 48 K C -1.005 175.643 176.600 0.080 0.000 1.018 48 K CA -0.092 56.117 56.287 -0.130 0.000 0.874 48 K CB 1.044 33.262 32.500 -0.470 0.000 1.098 48 K HN 0.676 nan 8.250 nan 0.000 0.458 49 T N 3.539 118.129 114.554 0.060 0.000 2.779 49 T HA 0.507 4.855 4.350 -0.004 0.000 0.280 49 T C -0.989 173.700 174.700 -0.018 0.000 0.987 49 T CA -0.655 61.506 62.100 0.101 0.000 0.966 49 T CB 1.170 70.161 68.868 0.205 0.000 0.933 49 T HN 0.278 nan 8.240 nan 0.000 0.442 50 V N 3.349 123.225 119.914 -0.064 0.000 2.656 50 V HA 0.418 4.535 4.120 -0.004 0.000 0.307 50 V C -0.087 175.957 176.094 -0.084 0.000 1.051 50 V CA -1.007 61.258 62.300 -0.058 0.000 0.893 50 V CB 2.031 33.836 31.823 -0.030 0.000 0.999 50 V HN 0.826 nan 8.190 nan 0.000 0.426 51 Q N 3.209 122.974 119.800 -0.058 0.000 2.288 51 Q HA 0.537 4.875 4.340 -0.004 0.000 0.258 51 Q C -0.953 175.019 176.000 -0.048 0.000 0.957 51 Q CA -0.244 55.525 55.803 -0.056 0.000 0.919 51 Q CB 0.956 29.673 28.738 -0.035 0.000 1.185 51 Q HN 0.636 nan 8.270 nan 0.000 0.408 52 L N 3.016 124.207 121.223 -0.054 0.000 2.454 52 L HA 0.343 4.681 4.340 -0.004 0.000 0.256 52 L C 1.596 178.451 176.870 -0.026 0.000 1.136 52 L CA -0.549 54.268 54.840 -0.038 0.000 0.804 52 L CB 0.462 42.494 42.059 -0.044 0.000 1.181 52 L HN 0.745 nan 8.230 nan 0.000 0.469 53 R N 1.000 121.489 120.500 -0.018 0.000 2.096 53 R HA -0.199 4.139 4.340 -0.004 0.000 0.240 53 R C 1.653 177.946 176.300 -0.012 0.000 1.139 53 R CA 2.132 58.224 56.100 -0.012 0.000 0.952 53 R CB -0.149 30.146 30.300 -0.008 0.000 0.854 53 R HN 0.819 nan 8.270 nan 0.000 0.436 54 N N -0.956 117.736 118.700 -0.013 0.000 2.398 54 N HA 0.044 4.782 4.740 -0.004 0.000 0.188 54 N C 0.824 176.327 175.510 -0.012 0.000 1.122 54 N CA 1.048 54.092 53.050 -0.010 0.000 0.866 54 N CB 0.762 39.245 38.487 -0.008 0.000 0.970 54 N HN 0.393 nan 8.380 nan 0.000 0.462 55 G N 0.070 108.860 108.800 -0.017 0.000 2.194 55 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.236 55 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.236 55 G C -0.055 174.830 174.900 -0.026 0.000 0.987 55 G CA 0.103 45.192 45.100 -0.018 0.000 0.635 55 G HN 0.781 nan 8.290 nan 0.000 0.520 56 N N 0.399 119.079 118.700 -0.033 0.000 2.317 56 N HA 0.568 5.306 4.740 -0.004 0.000 0.245 56 N C 0.059 175.508 175.510 -0.101 0.000 1.294 56 N CA -0.349 52.671 53.050 -0.050 0.000 0.924 56 N CB 0.508 38.972 38.487 -0.039 0.000 1.186 56 N HN 0.369 nan 8.380 nan 0.000 0.495 57 L N -0.715 120.400 121.223 -0.180 0.000 2.329 57 L HA 0.377 4.714 4.340 -0.004 0.000 0.279 57 L C 0.255 176.788 176.870 -0.563 0.000 1.014 57 L CA -0.857 53.772 54.840 -0.353 0.000 0.814 57 L CB 1.574 43.390 42.059 -0.405 0.000 1.257 57 L HN 0.617 nan 8.230 nan 0.000 0.424 58 Q N 2.620 122.155 119.800 -0.441 0.000 2.256 58 Q HA 0.417 4.755 4.340 -0.004 0.000 0.257 58 Q C -1.905 173.884 176.000 -0.352 0.000 0.936 58 Q CA -0.497 55.118 55.803 -0.314 0.000 0.903 58 Q CB 1.329 30.004 28.738 -0.105 0.000 1.263 58 Q HN 0.536 nan 8.270 nan 0.000 0.440 59 Y N 1.728 122.081 120.300 0.087 0.000 2.409 59 Y HA 0.405 4.952 4.550 -0.004 0.000 0.343 59 Y C -0.521 175.473 175.900 0.157 0.000 0.973 59 Y CA -1.017 57.150 58.100 0.113 0.000 1.064 59 Y CB 2.116 40.637 38.460 0.103 0.000 1.207 59 Y HN 0.540 nan 8.280 nan 0.000 0.452 60 D N 4.150 124.783 120.400 0.388 0.000 2.593 60 D HA 0.382 5.019 4.640 -0.004 0.000 0.251 60 D C -1.147 175.408 176.300 0.425 0.000 1.140 60 D CA -0.364 53.879 54.000 0.405 0.000 0.855 60 D CB 2.601 43.704 40.800 0.505 0.000 1.267 60 D HN 0.415 nan 8.370 nan 0.000 0.532 61 L N 3.290 124.706 121.223 0.322 0.000 2.296 61 L HA 0.324 4.661 4.340 -0.004 0.000 0.286 61 L C -0.163 176.897 176.870 0.317 0.000 1.023 61 L CA -0.551 54.495 54.840 0.343 0.000 0.812 61 L CB 1.218 43.416 42.059 0.231 0.000 1.223 61 L HN 0.279 nan 8.230 nan 0.000 0.421 62 H N 3.668 123.023 119.070 0.476 0.000 2.529 62 H HA 0.305 4.858 4.556 -0.004 0.000 0.348 62 H C -1.320 174.245 175.328 0.394 0.000 1.079 62 H CA -0.595 55.683 56.048 0.383 0.000 1.198 62 H CB 1.853 31.832 29.762 0.361 0.000 1.521 62 H HN 0.498 nan 8.280 nan 0.000 0.514 63 Y N 0.237 120.695 120.300 0.263 0.000 2.328 63 Y HA 0.317 4.865 4.550 -0.004 0.000 0.337 63 Y C -0.869 175.132 175.900 0.168 0.000 0.966 63 Y CA -1.374 56.873 58.100 0.246 0.000 1.136 63 Y CB 0.970 39.540 38.460 0.182 0.000 1.170 63 Y HN 0.532 nan 8.280 nan 0.000 0.470 64 W N 6.975 128.322 121.300 0.078 0.000 2.429 64 W HA 0.699 5.356 4.660 -0.004 0.000 0.314 64 W C -1.967 174.575 176.519 0.038 0.000 1.062 64 W CA -1.201 56.055 57.345 -0.149 0.000 1.211 64 W CB 1.236 30.494 29.460 -0.337 0.000 1.305 64 W HN 0.591 nan 8.180 nan 0.000 0.476 65 L N 7.445 128.298 121.223 -0.617 0.000 2.316 65 L HA 0.508 4.845 4.340 -0.004 0.000 0.280 65 L C 0.907 177.212 176.870 -0.941 0.000 1.006 65 L CA -1.046 53.522 54.840 -0.454 0.000 0.836 65 L CB 1.036 42.935 42.059 -0.267 0.000 1.221 65 L HN 0.644 nan 8.230 nan 0.000 0.418 66 G N 0.906 109.325 108.800 -0.635 0.000 2.544 66 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.242 66 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.242 66 G C 0.726 175.461 174.900 -0.274 0.000 1.247 66 G CA -0.215 44.593 45.100 -0.487 0.000 0.840 66 G HN 0.783 nan 8.290 nan 0.000 0.578 67 N N 0.399 118.962 118.700 -0.228 0.000 2.192 67 N HA -0.135 4.602 4.740 -0.004 0.000 0.188 67 N C 1.643 177.120 175.510 -0.054 0.000 1.013 67 N CA 1.790 54.764 53.050 -0.126 0.000 0.863 67 N CB 0.126 38.561 38.487 -0.087 0.000 0.990 67 N HN 0.607 nan 8.380 nan 0.000 0.430 68 E N -0.777 119.414 120.200 -0.014 0.000 2.538 68 E HA 0.165 4.513 4.350 -0.004 0.000 0.207 68 E C -0.057 176.555 176.600 0.019 0.000 1.002 68 E CA -0.282 56.127 56.400 0.014 0.000 0.952 68 E CB 0.035 29.759 29.700 0.040 0.000 1.031 68 E HN 0.469 nan 8.360 nan 0.000 0.476 69 C N 0.904 120.212 119.300 0.013 0.000 2.676 69 C HA 0.528 4.986 4.460 -0.004 0.000 0.416 69 C C 1.125 176.111 174.990 -0.007 0.000 1.299 69 C CA -1.178 57.850 59.018 0.016 0.000 2.048 69 C CB 0.222 27.983 27.740 0.035 0.000 2.713 69 C HN 0.343 nan 8.230 nan 0.000 0.624 70 S N 1.833 117.517 115.700 -0.027 0.000 2.632 70 S HA 0.192 4.660 4.470 -0.004 0.000 0.267 70 S C 0.814 175.390 174.600 -0.040 0.000 1.276 70 S CA -0.068 58.117 58.200 -0.025 0.000 0.998 70 S CB 0.945 64.119 63.200 -0.044 0.000 0.953 70 S HN 0.984 nan 8.310 nan 0.000 0.547 71 Q N 0.862 120.676 119.800 0.023 0.000 2.135 71 Q HA -0.223 4.114 4.340 -0.004 0.000 0.204 71 Q C 1.560 177.516 176.000 -0.074 0.000 0.981 71 Q CA 2.082 57.914 55.803 0.049 0.000 0.856 71 Q CB -0.373 28.485 28.738 0.199 0.000 0.902 71 Q HN 0.920 nan 8.270 nan 0.000 0.425 72 D N -0.268 119.910 120.400 -0.370 0.000 2.178 72 D HA -0.225 4.412 4.640 -0.004 0.000 0.201 72 D C 1.211 177.293 176.300 -0.363 0.000 0.980 72 D CA 1.376 55.000 54.000 -0.627 0.000 0.842 72 D CB -0.250 39.740 40.800 -1.349 0.000 0.948 72 D HN 0.489 nan 8.370 nan 0.000 0.472 73 E N 0.630 120.664 120.200 -0.277 0.000 2.051 73 E HA -0.103 4.244 4.350 -0.004 0.000 0.189 73 E C 2.474 179.050 176.600 -0.040 0.000 0.979 73 E CA 1.356 57.664 56.400 -0.153 0.000 0.803 73 E CB 0.039 29.671 29.700 -0.113 0.000 0.761 73 E HN 0.403 nan 8.360 nan 0.000 0.451 74 S N 0.496 116.182 115.700 -0.022 0.000 2.383 74 S HA -0.076 4.391 4.470 -0.004 0.000 0.227 74 S C 2.223 176.830 174.600 0.011 0.000 1.026 74 S CA 0.924 59.144 58.200 0.033 0.000 0.981 74 S CB -0.722 62.495 63.200 0.028 0.000 0.818 74 S HN 0.307 nan 8.310 nan 0.000 0.472 75 G N 1.744 110.528 108.800 -0.026 0.000 2.421 75 G HA2 0.044 4.001 3.960 -0.004 0.000 0.216 75 G HA3 0.044 4.001 3.960 -0.004 0.000 0.216 75 G C 1.692 176.527 174.900 -0.107 0.000 1.171 75 G CA 0.883 45.955 45.100 -0.047 0.000 0.775 75 G HN 0.767 nan 8.290 nan 0.000 0.543 76 A N 1.166 123.916 122.820 -0.116 0.000 1.902 76 A HA 0.262 4.580 4.320 -0.004 0.000 0.217 76 A C 2.821 180.323 177.584 -0.137 0.000 1.181 76 A CA 2.262 54.161 52.037 -0.230 0.000 0.623 76 A CB -0.796 18.127 19.000 -0.128 0.000 0.818 76 A HN 0.802 nan 8.150 nan 0.000 0.443 77 A N -0.084 122.766 122.820 0.048 0.000 1.902 77 A HA 0.128 4.446 4.320 -0.004 0.000 0.217 77 A C 2.513 180.047 177.584 -0.083 0.000 1.181 77 A CA 2.195 54.327 52.037 0.159 0.000 0.623 77 A CB -1.033 18.115 19.000 0.247 0.000 0.818 77 A HN 1.059 nan 8.150 nan 0.000 0.443 78 A N -0.129 122.525 122.820 -0.275 0.000 1.877 78 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 78 A C 2.137 179.507 177.584 -0.356 0.000 1.186 78 A CA 1.596 53.271 52.037 -0.603 0.000 0.620 78 A CB -0.593 18.169 19.000 -0.398 0.000 0.822 78 A HN 0.500 nan 8.150 nan 0.000 0.443 79 I N -1.852 118.566 120.570 -0.254 0.000 2.252 79 I HA -0.204 3.964 4.170 -0.004 0.000 0.245 79 I C 2.268 178.306 176.117 -0.131 0.000 1.102 79 I CA 1.172 62.339 61.300 -0.222 0.000 1.385 79 I CB -0.401 37.426 38.000 -0.289 0.000 1.064 79 I HN 0.339 nan 8.210 nan 0.000 0.414 80 F N 0.816 120.726 119.950 -0.068 0.000 2.161 80 F HA -0.247 4.277 4.527 -0.004 0.000 0.300 80 F C 2.695 178.440 175.800 -0.092 0.000 1.089 80 F CA 1.328 59.307 58.000 -0.035 0.000 1.282 80 F CB -0.631 38.336 39.000 -0.055 0.000 1.010 80 F HN 0.027 nan 8.300 nan 0.000 0.485 81 T N -0.141 114.446 114.554 0.056 0.000 2.708 81 T HA -0.172 4.175 4.350 -0.004 0.000 0.266 81 T C 2.125 176.812 174.700 -0.022 0.000 1.037 81 T CA 1.471 63.562 62.100 -0.014 0.000 1.146 81 T CB -0.574 68.232 68.868 -0.103 0.000 0.865 81 T HN 0.018 nan 8.240 nan 0.000 0.435 82 V N 1.613 121.499 119.914 -0.046 0.000 2.287 82 V HA -0.243 3.874 4.120 -0.004 0.000 0.248 82 V C 2.624 178.744 176.094 0.043 0.000 1.053 82 V CA 1.732 64.023 62.300 -0.014 0.000 1.027 82 V CB -0.744 31.056 31.823 -0.038 0.000 0.646 82 V HN 0.528 nan 8.190 nan 0.000 0.447 83 Q N -0.545 119.315 119.800 0.100 0.000 2.084 83 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 83 Q C 2.332 178.481 176.000 0.250 0.000 0.978 83 Q CA 1.562 57.505 55.803 0.234 0.000 0.844 83 Q CB -0.253 28.706 28.738 0.370 0.000 0.898 83 Q HN 0.542 nan 8.270 nan 0.000 0.426 84 L N 0.579 121.784 121.223 -0.030 0.000 2.056 84 L HA -0.206 4.132 4.340 -0.004 0.000 0.207 84 L C 2.243 179.058 176.870 -0.091 0.000 1.078 84 L CA 1.052 55.681 54.840 -0.352 0.000 0.749 84 L CB -0.361 41.360 42.059 -0.563 0.000 0.901 84 L HN 0.234 nan 8.230 nan 0.000 0.433 85 D N 0.127 120.507 120.400 -0.034 0.000 2.104 85 D HA -0.223 4.415 4.640 -0.004 0.000 0.194 85 D C 1.729 178.050 176.300 0.036 0.000 0.994 85 D CA 1.426 55.427 54.000 0.001 0.000 0.830 85 D CB -0.006 40.805 40.800 0.020 0.000 0.959 85 D HN 0.198 nan 8.370 nan 0.000 0.452 86 D N -0.887 119.556 120.400 0.072 0.000 2.104 86 D HA -0.211 4.427 4.640 -0.004 0.000 0.194 86 D C 1.913 178.281 176.300 0.113 0.000 0.994 86 D CA 0.883 54.937 54.000 0.089 0.000 0.830 86 D CB -0.758 40.108 40.800 0.110 0.000 0.959 86 D HN 0.369 nan 8.370 nan 0.000 0.452 87 Y N 1.105 121.438 120.300 0.054 0.000 2.207 87 Y HA -0.123 4.424 4.550 -0.004 0.000 0.287 87 Y C 1.617 177.519 175.900 0.003 0.000 1.156 87 Y CA 1.243 59.384 58.100 0.068 0.000 1.182 87 Y CB -0.239 38.312 38.460 0.151 0.000 0.979 87 Y HN -0.066 nan 8.280 nan 0.000 0.521 88 L N 1.346 122.523 121.223 -0.077 0.000 2.715 88 L HA 0.077 4.415 4.340 -0.004 0.000 0.238 88 L C -0.011 176.838 176.870 -0.035 0.000 1.212 88 L CA 0.460 55.208 54.840 -0.153 0.000 1.017 88 L CB -1.167 40.719 42.059 -0.287 0.000 1.269 88 L HN 0.344 nan 8.230 nan 0.000 0.452 89 N N -0.013 118.660 118.700 -0.046 0.000 2.725 89 N HA -0.226 4.512 4.740 -0.004 0.000 0.249 89 N C 1.012 176.542 175.510 0.033 0.000 1.103 89 N CA 0.521 53.569 53.050 -0.003 0.000 0.707 89 N CB -1.212 37.275 38.487 -0.001 0.000 1.043 89 N HN 0.618 nan 8.380 nan 0.000 0.553 90 G N -0.596 108.228 108.800 0.039 0.000 2.179 90 G HA2 -0.408 3.549 3.960 -0.004 0.000 0.257 90 G HA3 -0.408 3.549 3.960 -0.004 0.000 0.257 90 G C 0.755 175.700 174.900 0.075 0.000 1.010 90 G CA 0.672 45.801 45.100 0.048 0.000 0.736 90 G HN 0.586 nan 8.290 nan 0.000 0.513 91 R N -0.145 120.428 120.500 0.121 0.000 2.310 91 R HA 0.444 4.782 4.340 -0.004 0.000 0.202 91 R C 1.406 177.843 176.300 0.227 0.000 0.933 91 R CA 0.686 56.893 56.100 0.178 0.000 1.054 91 R CB 0.344 30.803 30.300 0.265 0.000 0.985 91 R HN 0.552 nan 8.270 nan 0.000 0.489 92 A N 0.944 123.878 122.820 0.190 0.000 2.301 92 A HA 0.446 4.764 4.320 -0.004 0.000 0.312 92 A C -0.100 177.550 177.584 0.110 0.000 1.182 92 A CA -0.512 51.645 52.037 0.200 0.000 0.826 92 A CB 1.093 20.183 19.000 0.151 0.000 1.134 92 A HN -0.018 nan 8.150 nan 0.000 0.501 93 V N 3.245 123.222 119.914 0.105 0.000 2.498 93 V HA 0.183 4.301 4.120 -0.004 0.000 0.279 93 V C 0.276 176.287 176.094 -0.138 0.000 1.048 93 V CA -0.154 62.127 62.300 -0.031 0.000 0.967 93 V CB 0.958 32.764 31.823 -0.029 0.000 0.988 93 V HN 0.973 nan 8.190 nan 0.000 0.473 94 Q N 4.159 123.836 119.800 -0.205 0.000 2.230 94 Q HA 0.503 4.840 4.340 -0.004 0.000 0.253 94 Q C -0.958 174.830 176.000 -0.353 0.000 0.919 94 Q CA -0.477 55.261 55.803 -0.108 0.000 0.908 94 Q CB 1.508 30.280 28.738 0.056 0.000 1.245 94 Q HN 0.718 nan 8.270 nan 0.000 0.437 95 H N 1.488 120.530 119.070 -0.046 0.000 2.782 95 H HA 0.279 4.833 4.556 -0.004 0.000 0.347 95 H C -0.962 174.128 175.328 -0.398 0.000 1.038 95 H CA -0.635 55.305 56.048 -0.180 0.000 1.255 95 H CB 1.804 31.373 29.762 -0.322 0.000 1.623 95 H HN 0.448 nan 8.280 nan 0.000 0.525 96 R N 2.533 122.776 120.500 -0.428 0.000 2.234 96 R HA 0.118 4.455 4.340 -0.004 0.000 0.324 96 R C -0.740 175.270 176.300 -0.484 0.000 1.054 96 R CA -0.379 55.169 56.100 -0.920 0.000 0.912 96 R CB 0.572 30.531 30.300 -0.568 0.000 1.030 96 R HN 0.549 nan 8.270 nan 0.000 0.455 97 E N 4.464 124.347 120.200 -0.528 0.000 2.145 97 E HA 0.190 4.537 4.350 -0.004 0.000 0.262 97 E C -0.872 175.414 176.600 -0.523 0.000 0.883 97 E CA -0.641 55.505 56.400 -0.424 0.000 0.748 97 E CB 2.085 31.429 29.700 -0.594 0.000 1.140 97 E HN 0.300 nan 8.360 nan 0.000 0.417 98 V N 2.914 122.608 119.914 -0.367 0.000 2.481 98 V HA 0.109 4.227 4.120 -0.004 0.000 0.286 98 V C 0.672 176.528 176.094 -0.396 0.000 1.042 98 V CA -0.699 61.360 62.300 -0.401 0.000 0.928 98 V CB 1.596 33.318 31.823 -0.168 0.000 0.986 98 V HN 0.624 nan 8.190 nan 0.000 0.462 99 Q N 2.830 122.202 119.800 -0.713 0.000 2.308 99 Q HA 0.165 4.503 4.340 -0.004 0.000 0.313 99 Q C 1.212 177.090 176.000 -0.203 0.000 1.075 99 Q CA 1.249 56.739 55.803 -0.521 0.000 0.995 99 Q CB 0.146 28.468 28.738 -0.693 0.000 1.107 99 Q HN 1.224 nan 8.270 nan 0.000 0.380 100 G N 3.567 112.315 108.800 -0.087 0.000 2.179 100 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.260 100 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.260 100 G C 0.084 174.488 174.900 -0.826 0.000 0.977 100 G CA 0.304 45.185 45.100 -0.365 0.000 0.641 100 G HN 0.664 nan 8.290 nan 0.000 0.533 101 F N 1.077 121.032 119.950 0.009 0.000 2.837 101 F HA 0.410 4.935 4.527 -0.004 0.000 0.328 101 F C 0.582 176.373 175.800 -0.014 0.000 1.173 101 F CA -0.709 57.282 58.000 -0.014 0.000 1.160 101 F CB 0.648 39.613 39.000 -0.059 0.000 1.115 101 F HN 0.017 nan 8.300 nan 0.000 0.512 102 E N 0.947 121.219 120.200 0.119 0.000 2.398 102 E HA 0.226 4.573 4.350 -0.004 0.000 0.263 102 E C 0.537 177.212 176.600 0.125 0.000 1.046 102 E CA -0.188 56.281 56.400 0.115 0.000 0.908 102 E CB 0.485 30.346 29.700 0.269 0.000 0.963 102 E HN 0.217 nan 8.360 nan 0.000 0.431 103 S N 1.226 116.991 115.700 0.110 0.000 2.573 103 S HA 0.197 4.665 4.470 -0.004 0.000 0.277 103 S C 1.185 175.828 174.600 0.072 0.000 1.346 103 S CA -0.264 57.991 58.200 0.092 0.000 1.034 103 S CB 1.307 64.561 63.200 0.090 0.000 0.879 103 S HN 0.618 nan 8.310 nan 0.000 0.528 104 A N 2.595 125.435 122.820 0.034 0.000 1.940 104 A HA -0.059 4.259 4.320 -0.004 0.000 0.219 104 A C 2.296 179.832 177.584 -0.079 0.000 1.176 104 A CA 2.162 54.196 52.037 -0.005 0.000 0.631 104 A CB -1.926 17.074 19.000 0.001 0.000 0.814 104 A HN 0.916 nan 8.150 nan 0.000 0.446 105 T N -0.823 113.671 114.554 -0.100 0.000 2.652 105 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 105 T C 1.624 175.921 174.700 -0.672 0.000 1.039 105 T CA 1.725 63.674 62.100 -0.251 0.000 1.153 105 T CB -0.436 68.351 68.868 -0.134 0.000 0.863 105 T HN 0.489 nan 8.240 nan 0.000 0.428 106 F N 1.610 121.145 119.950 -0.692 0.000 2.102 106 F HA -0.020 4.505 4.527 -0.004 0.000 0.298 106 F C 1.984 177.518 175.800 -0.443 0.000 1.105 106 F CA 1.115 58.585 58.000 -0.883 0.000 1.239 106 F CB -0.512 38.261 39.000 -0.378 0.000 0.991 106 F HN 0.042 nan 8.300 nan 0.000 0.474 107 L N -0.159 121.002 121.223 -0.104 0.000 2.127 107 L HA -0.169 4.168 4.340 -0.004 0.000 0.211 107 L C 2.679 179.503 176.870 -0.076 0.000 1.089 107 L CA 1.258 56.094 54.840 -0.008 0.000 0.757 107 L CB -1.482 40.602 42.059 0.041 0.000 0.899 107 L HN 0.343 nan 8.230 nan 0.000 0.434 108 G N -1.401 107.269 108.800 -0.217 0.000 2.509 108 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.218 108 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.218 108 G C 1.151 175.952 174.900 -0.165 0.000 1.124 108 G CA 0.106 45.107 45.100 -0.166 0.000 0.776 108 G HN 0.277 nan 8.290 nan 0.000 0.547 109 Y N -0.120 119.916 120.300 -0.439 0.000 2.497 109 Y HA 0.193 4.741 4.550 -0.004 0.000 0.292 109 Y C 0.457 175.814 175.900 -0.905 0.000 1.137 109 Y CA -0.897 56.734 58.100 -0.781 0.000 1.285 109 Y CB -0.438 37.268 38.460 -1.257 0.000 0.991 109 Y HN 0.135 nan 8.280 nan 0.000 0.556 110 F N 0.416 120.315 119.950 -0.085 0.000 2.311 110 F HA 0.332 4.857 4.527 -0.004 0.000 0.371 110 F C 1.329 177.080 175.800 -0.083 0.000 1.083 110 F CA -1.137 56.803 58.000 -0.100 0.000 1.113 110 F CB 0.845 39.756 39.000 -0.148 0.000 1.349 110 F HN -0.247 nan 8.300 nan 0.000 0.470 111 K N 1.146 121.559 120.400 0.022 0.000 2.089 111 K HA -0.219 4.098 4.320 -0.004 0.000 0.210 111 K C 1.745 178.349 176.600 0.007 0.000 1.048 111 K CA 2.104 58.390 56.287 -0.001 0.000 0.926 111 K CB 0.031 32.519 32.500 -0.020 0.000 0.714 111 K HN 0.620 nan 8.250 nan 0.000 0.448 112 S N -0.809 114.901 115.700 0.017 0.000 2.577 112 S HA 0.255 4.723 4.470 -0.004 0.000 0.219 112 S C 0.333 174.921 174.600 -0.019 0.000 0.962 112 S CA -0.016 58.179 58.200 -0.008 0.000 0.921 112 S CB 0.449 63.636 63.200 -0.021 0.000 0.789 112 S HN 0.570 nan 8.310 nan 0.000 0.497 113 G N 1.548 110.353 108.800 0.008 0.000 3.039 113 G HA2 0.062 4.019 3.960 -0.004 0.000 0.686 113 G HA3 0.062 4.019 3.960 -0.004 0.000 0.686 113 G C -0.638 174.200 174.900 -0.103 0.000 1.066 113 G CA -0.612 44.466 45.100 -0.036 0.000 0.774 113 G HN 1.041 nan 8.290 nan 0.000 0.591 114 L N -0.448 120.660 121.223 -0.191 0.000 2.472 114 L HA 0.898 5.235 4.340 -0.004 0.000 0.260 114 L C 0.470 177.125 176.870 -0.358 0.000 1.209 114 L CA -0.497 54.110 54.840 -0.388 0.000 0.817 114 L CB 0.398 42.094 42.059 -0.604 0.000 1.106 114 L HN 0.677 nan 8.230 nan 0.000 0.479 115 K N 1.116 121.312 120.400 -0.340 0.000 2.375 115 K HA 0.531 4.849 4.320 -0.004 0.000 0.249 115 K C -1.538 174.967 176.600 -0.158 0.000 0.942 115 K CA -0.525 55.577 56.287 -0.309 0.000 0.806 115 K CB 1.938 34.305 32.500 -0.221 0.000 1.227 115 K HN 0.584 nan 8.250 nan 0.000 0.430 116 Y N 1.464 121.737 120.300 -0.045 0.000 2.387 116 Y HA 0.369 4.917 4.550 -0.004 0.000 0.336 116 Y C 0.049 175.943 175.900 -0.009 0.000 1.067 116 Y CA -1.087 57.024 58.100 0.019 0.000 1.114 116 Y CB 1.861 40.386 38.460 0.108 0.000 1.208 116 Y HN 0.408 nan 8.280 nan 0.000 0.458 117 K N 1.696 122.202 120.400 0.176 0.000 2.464 117 K HA 0.487 4.805 4.320 -0.004 0.000 0.253 117 K C -1.391 175.363 176.600 0.256 0.000 0.933 117 K CA -1.327 55.029 56.287 0.114 0.000 0.801 117 K CB 2.150 34.604 32.500 -0.076 0.000 1.271 117 K HN 0.299 nan 8.250 nan 0.000 0.430 118 K N 1.148 121.695 120.400 0.245 0.000 2.295 118 K HA 0.404 4.722 4.320 -0.004 0.000 0.270 118 K C 0.575 177.395 176.600 0.367 0.000 1.011 118 K CA 1.175 57.618 56.287 0.261 0.000 0.953 118 K CB 1.027 33.627 32.500 0.167 0.000 0.956 118 K HN 0.983 nan 8.250 nan 0.000 0.477 119 G N -0.137 108.827 108.800 0.273 0.000 2.447 119 G HA2 0.244 4.202 3.960 -0.004 0.000 0.220 119 G HA3 0.244 4.202 3.960 -0.004 0.000 0.220 119 G C -0.176 174.683 174.900 -0.069 0.000 1.261 119 G CA -0.085 45.079 45.100 0.106 0.000 1.000 119 G HN 1.033 nan 8.290 nan 0.000 0.515 120 G N -2.722 105.765 108.800 -0.522 0.000 2.357 120 G HA2 0.544 4.502 3.960 -0.004 0.000 0.289 120 G HA3 0.544 4.502 3.960 -0.004 0.000 0.289 120 G C -0.419 174.227 174.900 -0.423 0.000 1.302 120 G CA 0.623 45.298 45.100 -0.708 0.000 0.936 120 G HN 2.163 nan 8.290 nan 0.000 0.513 121 V N 0.737 120.474 119.914 -0.296 0.000 2.775 121 V HA 0.642 4.760 4.120 -0.004 0.000 0.299 121 V C 1.206 177.219 176.094 -0.136 0.000 1.062 121 V CA 0.606 62.794 62.300 -0.185 0.000 1.063 121 V CB 0.887 32.628 31.823 -0.138 0.000 0.994 121 V HN 2.290 nan 8.190 nan 0.000 0.483 122 A N 4.903 127.659 122.820 -0.106 0.000 2.445 122 A HA 0.404 4.721 4.320 -0.004 0.000 0.242 122 A C 0.707 178.227 177.584 -0.107 0.000 1.075 122 A CA 0.697 52.685 52.037 -0.082 0.000 0.777 122 A CB 0.136 19.105 19.000 -0.052 0.000 1.013 122 A HN 1.398 nan 8.150 nan 0.000 0.493 123 S N 0.944 116.585 115.700 -0.099 0.000 2.558 123 S HA 0.210 4.677 4.470 -0.004 0.000 0.291 123 S C 1.494 175.991 174.600 -0.172 0.000 1.306 123 S CA 0.258 58.364 58.200 -0.156 0.000 1.056 123 S CB 0.352 63.514 63.200 -0.064 0.000 0.836 123 S HN 1.260 nan 8.310 nan 0.000 0.504 124 G N 3.962 112.523 108.800 -0.398 0.000 2.744 124 G HA2 0.105 4.063 3.960 -0.004 0.000 0.211 124 G HA3 0.105 4.063 3.960 -0.004 0.000 0.211 124 G C 0.349 175.318 174.900 0.116 0.000 1.143 124 G CA -0.047 44.857 45.100 -0.327 0.000 0.788 124 G HN 0.542 nan 8.290 nan 0.000 0.534 125 F N 0.000 119.974 119.950 0.041 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 125 F CA 0.000 58.075 58.000 0.126 0.000 1.383 125 F CB 0.000 39.050 39.000 0.083 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574