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 2r6u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTGRIVHFEI PFDDGDRARA FYRDAFGWAI AEIXXMDYSM VTTGPVGESG DATA SEQUENCE MPDEPGYING GMMQRGEVTT PVVTVDVESI ESALERIESL GGKTVTGRTP DATA SEQUENCE VGNMGFAAYF TDSEGNVVGL WETAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N 1.017 115.593 114.554 0.037 0.000 2.905 2 T HA 0.276 4.626 4.350 0.000 0.000 0.299 2 T C 1.304 176.024 174.700 0.034 0.000 1.024 2 T CA 1.888 64.010 62.100 0.036 0.000 1.151 2 T CB 0.763 69.643 68.868 0.020 0.000 0.987 2 T HN 0.759 nan 8.240 nan 0.000 0.535 3 G N 3.183 112.009 108.800 0.042 0.000 2.205 3 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 3 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 3 G C 0.260 175.192 174.900 0.053 0.000 0.980 3 G CA -0.082 45.044 45.100 0.043 0.000 0.632 3 G HN 0.737 nan 8.290 nan 0.000 0.533 4 R N 0.054 120.586 120.500 0.053 0.000 2.490 4 R HA 0.512 4.852 4.340 0.000 0.000 0.278 4 R C 0.443 176.782 176.300 0.066 0.000 1.069 4 R CA -0.771 55.358 56.100 0.048 0.000 1.080 4 R CB 0.816 31.135 30.300 0.032 0.000 1.030 4 R HN 0.119 nan 8.270 nan 0.000 0.491 5 I N 4.028 124.635 120.570 0.063 0.000 2.363 5 I HA -0.031 4.139 4.170 0.000 0.000 0.292 5 I C 1.254 177.410 176.117 0.065 0.000 1.075 5 I CA 0.501 61.848 61.300 0.079 0.000 1.333 5 I CB 1.004 39.049 38.000 0.075 0.000 1.415 5 I HN 0.577 nan 8.210 nan 0.000 0.502 6 V N 3.305 123.265 119.914 0.078 0.000 3.477 6 V HA 0.382 4.502 4.120 0.000 0.000 0.297 6 V C 0.437 176.581 176.094 0.083 0.000 1.433 6 V CA 0.149 62.475 62.300 0.045 0.000 1.052 6 V CB -0.198 31.632 31.823 0.011 0.000 0.895 6 V HN 0.803 nan 8.190 nan 0.000 0.438 7 H N 0.336 119.398 119.070 -0.014 0.000 3.037 7 H HA 0.539 5.095 4.556 0.000 0.000 0.336 7 H C -2.124 173.241 175.328 0.062 0.000 1.323 7 H CA -0.073 55.931 56.048 -0.073 0.000 1.159 7 H CB 2.675 32.322 29.762 -0.192 0.000 1.882 7 H HN 0.280 nan 8.280 nan 0.000 0.535 8 F N 0.315 120.032 119.950 -0.388 0.000 2.613 8 F HA 0.689 5.216 4.527 0.000 0.000 0.314 8 F C -1.485 174.146 175.800 -0.281 0.000 1.075 8 F CA -0.844 57.028 58.000 -0.214 0.000 0.945 8 F CB 1.740 40.639 39.000 -0.170 0.000 1.310 8 F HN 0.360 nan 8.300 nan 0.000 0.467 9 E N 2.344 122.572 120.200 0.046 0.000 2.272 9 E HA 0.576 4.926 4.350 0.000 0.000 0.269 9 E C -1.415 175.256 176.600 0.117 0.000 0.877 9 E CA -0.755 55.627 56.400 -0.029 0.000 0.755 9 E CB 3.190 32.907 29.700 0.028 0.000 1.192 9 E HN 0.599 nan 8.360 nan 0.000 0.422 10 I N 4.198 124.818 120.570 0.084 0.000 2.382 10 I HA 0.321 4.491 4.170 0.000 0.000 0.286 10 I C -2.282 173.844 176.117 0.016 0.000 1.002 10 I CA -2.276 59.081 61.300 0.095 0.000 1.135 10 I CB 1.563 39.641 38.000 0.130 0.000 1.288 10 I HN 0.209 nan 8.210 nan 0.000 0.448 11 P HA 0.337 nan 4.420 nan 0.000 0.281 11 P C -1.201 176.084 177.300 -0.025 0.000 1.249 11 P CA -0.148 62.859 63.100 -0.154 0.000 0.810 11 P CB 0.920 32.535 31.700 -0.142 0.000 1.008 12 F N -0.874 119.076 119.950 0.000 0.000 2.603 12 F HA 0.562 5.089 4.527 0.000 0.000 0.317 12 F C 0.493 176.294 175.800 0.001 0.000 1.066 12 F CA -1.058 56.948 58.000 0.010 0.000 0.941 12 F CB 0.400 39.418 39.000 0.030 0.000 1.291 12 F HN 0.055 nan 8.300 nan 0.000 0.472 13 D N -0.671 119.912 120.400 0.306 0.000 2.262 13 D HA -0.004 4.636 4.640 0.000 0.000 0.212 13 D C -0.442 176.013 176.300 0.258 0.000 0.964 13 D CA 1.337 55.463 54.000 0.209 0.000 0.875 13 D CB 0.236 41.095 40.800 0.098 0.000 0.996 13 D HN 0.572 nan 8.370 nan 0.000 0.497 14 D N -0.109 120.410 120.400 0.199 0.000 2.469 14 D HA 0.230 4.871 4.640 0.000 0.000 0.251 14 D C 1.245 177.418 176.300 -0.211 0.000 1.173 14 D CA -0.573 53.455 54.000 0.046 0.000 0.882 14 D CB 1.437 42.243 40.800 0.010 0.000 1.129 14 D HN 0.005 nan 8.370 nan 0.000 0.549 15 G N 3.266 111.760 108.800 -0.511 0.000 2.446 15 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 15 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 15 G C 1.116 175.659 174.900 -0.595 0.000 1.168 15 G CA 0.615 44.932 45.100 -1.305 0.000 0.771 15 G HN 0.465 nan 8.290 nan 0.000 0.551 16 D N -0.183 120.049 120.400 -0.281 0.000 2.117 16 D HA -0.078 4.563 4.640 0.000 0.000 0.197 16 D C 2.399 178.638 176.300 -0.102 0.000 0.987 16 D CA 0.730 54.643 54.000 -0.145 0.000 0.829 16 D CB -0.240 40.514 40.800 -0.078 0.000 0.961 16 D HN 0.329 nan 8.370 nan 0.000 0.460 17 R N 0.499 120.943 120.500 -0.094 0.000 2.073 17 R HA -0.092 4.248 4.340 0.000 0.000 0.234 17 R C 2.101 178.407 176.300 0.010 0.000 1.134 17 R CA 1.511 57.592 56.100 -0.032 0.000 0.952 17 R CB -0.156 30.130 30.300 -0.023 0.000 0.850 17 R HN 0.112 nan 8.270 nan 0.000 0.433 18 A N 1.031 123.827 122.820 -0.040 0.000 1.877 18 A HA -0.144 4.176 4.320 0.000 0.000 0.216 18 A C 2.198 179.911 177.584 0.215 0.000 1.186 18 A CA 1.374 53.469 52.037 0.097 0.000 0.620 18 A CB -0.448 18.589 19.000 0.062 0.000 0.822 18 A HN 0.348 nan 8.150 nan 0.000 0.443 19 R N -0.609 119.918 120.500 0.045 0.000 2.081 19 R HA -0.077 4.264 4.340 0.000 0.000 0.235 19 R C 2.485 178.864 176.300 0.133 0.000 1.131 19 R CA 1.168 57.338 56.100 0.117 0.000 0.960 19 R CB -0.462 29.847 30.300 0.016 0.000 0.856 19 R HN 0.519 nan 8.270 nan 0.000 0.436 20 A N 0.823 123.682 122.820 0.065 0.000 1.902 20 A HA -0.208 4.113 4.320 0.000 0.000 0.217 20 A C 1.956 179.542 177.584 0.003 0.000 1.181 20 A CA 1.158 53.211 52.037 0.027 0.000 0.623 20 A CB -0.669 18.331 19.000 0.000 0.000 0.818 20 A HN 0.378 nan 8.150 nan 0.000 0.443 21 F N -0.726 119.161 119.950 -0.105 0.000 2.069 21 F HA -0.249 4.279 4.527 0.000 0.000 0.298 21 F C 2.148 177.721 175.800 -0.378 0.000 1.113 21 F CA 2.153 60.001 58.000 -0.255 0.000 1.214 21 F CB -0.351 38.472 39.000 -0.296 0.000 0.978 21 F HN 0.306 nan 8.300 nan 0.000 0.474 22 Y N 0.044 120.367 120.300 0.038 0.000 2.263 22 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 22 Y C 2.549 178.316 175.900 -0.222 0.000 1.130 22 Y CA 1.316 59.297 58.100 -0.200 0.000 1.179 22 Y CB -0.523 37.819 38.460 -0.197 0.000 0.998 22 Y HN -0.073 nan 8.280 nan 0.000 0.532 23 R N 0.070 120.616 120.500 0.076 0.000 2.083 23 R HA -0.168 4.173 4.340 0.000 0.000 0.237 23 R C 1.489 177.730 176.300 -0.099 0.000 1.137 23 R CA 1.830 57.963 56.100 0.055 0.000 0.951 23 R CB -0.295 30.045 30.300 0.066 0.000 0.851 23 R HN 0.296 nan 8.270 nan 0.000 0.434 24 D N -0.046 120.221 120.400 -0.220 0.000 2.162 24 D HA -0.033 4.607 4.640 0.000 0.000 0.203 24 D C 1.661 177.684 176.300 -0.462 0.000 0.967 24 D CA 1.305 55.131 54.000 -0.290 0.000 0.840 24 D CB -0.101 40.525 40.800 -0.291 0.000 0.972 24 D HN 0.250 nan 8.370 nan 0.000 0.482 25 A N -0.590 121.758 122.820 -0.786 0.000 1.935 25 A HA 0.025 4.345 4.320 0.000 0.000 0.214 25 A C 1.194 178.121 177.584 -1.094 0.000 1.178 25 A CA 0.789 52.117 52.037 -1.182 0.000 0.640 25 A CB -0.183 17.634 19.000 -1.973 0.000 0.825 25 A HN 0.175 nan 8.150 nan 0.000 0.447 26 F N -1.901 117.841 119.950 -0.346 0.000 2.798 26 F HA 0.395 4.922 4.527 0.000 0.000 0.328 26 F C 1.580 177.366 175.800 -0.022 0.000 1.098 26 F CA -0.181 57.690 58.000 -0.216 0.000 1.172 26 F CB 0.131 38.892 39.000 -0.399 0.000 1.072 26 F HN 0.285 nan 8.300 nan 0.000 0.555 27 G N -0.096 108.764 108.800 0.100 0.000 2.179 27 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 27 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 27 G C -0.025 175.079 174.900 0.341 0.000 1.010 27 G CA -0.367 44.834 45.100 0.168 0.000 0.736 27 G HN 0.139 nan 8.290 nan 0.000 0.513 28 W N 0.166 121.568 121.300 0.170 0.000 2.193 28 W HA 0.557 5.217 4.660 0.000 0.000 0.338 28 W C 0.687 177.271 176.519 0.108 0.000 1.310 28 W CA -0.571 56.869 57.345 0.158 0.000 1.243 28 W CB 0.289 29.885 29.460 0.226 0.000 1.165 28 W HN 0.697 nan 8.180 nan 0.000 0.566 29 A N 5.628 128.609 122.820 0.269 0.000 2.269 29 A HA 0.651 4.972 4.320 0.000 0.000 0.302 29 A C -0.546 177.133 177.584 0.158 0.000 1.266 29 A CA -0.478 51.659 52.037 0.166 0.000 0.894 29 A CB -0.247 18.810 19.000 0.096 0.000 1.147 29 A HN 0.520 nan 8.150 nan 0.000 0.537 30 I N 2.361 123.029 120.570 0.163 0.000 2.418 30 I HA 0.527 4.697 4.170 0.000 0.000 0.287 30 I C 0.280 176.462 176.117 0.108 0.000 1.008 30 I CA -0.403 60.987 61.300 0.149 0.000 1.104 30 I CB 2.031 40.149 38.000 0.197 0.000 1.264 30 I HN 0.642 nan 8.210 nan 0.000 0.438 31 A N 5.893 128.773 122.820 0.099 0.000 2.291 31 A HA 0.512 4.832 4.320 0.000 0.000 0.311 31 A C -0.274 177.377 177.584 0.112 0.000 1.224 31 A CA -0.597 51.494 52.037 0.090 0.000 0.821 31 A CB 0.484 19.529 19.000 0.075 0.000 1.172 31 A HN 0.747 nan 8.150 nan 0.000 0.494 32 E N 2.583 122.842 120.200 0.099 0.000 2.360 32 E HA 0.175 4.525 4.350 0.000 0.000 0.269 32 E C 0.230 176.895 176.600 0.109 0.000 1.022 32 E CA -0.423 56.046 56.400 0.115 0.000 0.887 32 E CB 0.736 30.488 29.700 0.087 0.000 0.990 32 E HN 0.524 nan 8.360 nan 0.000 0.426 37 D N 1.520 122.011 120.400 0.151 0.000 2.686 37 D HA -0.222 4.418 4.640 0.000 0.000 0.235 37 D C -0.870 175.570 176.300 0.234 0.000 1.160 37 D CA 1.456 55.554 54.000 0.164 0.000 0.645 37 D CB -0.979 39.891 40.800 0.117 0.000 1.039 37 D HN 0.561 nan 8.370 nan 0.000 0.423 38 Y N -0.655 119.700 120.300 0.092 0.000 2.519 38 Y HA 0.306 4.857 4.550 0.000 0.000 0.336 38 Y C -1.211 174.755 175.900 0.110 0.000 1.089 38 Y CA -0.616 57.539 58.100 0.092 0.000 1.025 38 Y CB 1.711 40.205 38.460 0.057 0.000 1.318 38 Y HN -0.163 nan 8.280 nan 0.000 0.452 39 S N 6.908 122.606 115.700 -0.004 0.000 2.530 39 S HA 0.404 4.875 4.470 0.000 0.000 0.322 39 S C -0.592 174.015 174.600 0.013 0.000 1.085 39 S CA -0.737 57.522 58.200 0.099 0.000 1.096 39 S CB 1.060 64.325 63.200 0.107 0.000 0.988 39 S HN 0.758 nan 8.310 nan 0.000 0.466 40 M N 4.645 124.405 119.600 0.267 0.000 2.219 40 M HA 0.335 4.815 4.480 0.000 0.000 0.353 40 M C -1.374 174.960 176.300 0.057 0.000 1.304 40 M CA 0.114 55.564 55.300 0.250 0.000 1.115 40 M CB 0.273 32.998 32.600 0.208 0.000 1.664 40 M HN 0.349 nan 8.290 nan 0.000 0.459 41 V N 4.624 124.493 119.914 -0.074 0.000 2.487 41 V HA 0.429 4.549 4.120 0.000 0.000 0.298 41 V C -0.369 175.599 176.094 -0.210 0.000 1.028 41 V CA -0.615 61.598 62.300 -0.144 0.000 0.860 41 V CB 2.045 33.691 31.823 -0.296 0.000 0.991 41 V HN 0.901 nan 8.190 nan 0.000 0.427 42 T N 2.538 117.011 114.554 -0.136 0.000 2.770 42 T HA 0.324 4.674 4.350 0.000 0.000 0.283 42 T C 0.883 175.466 174.700 -0.195 0.000 0.988 42 T CA 0.027 62.059 62.100 -0.114 0.000 0.957 42 T CB 1.317 70.173 68.868 -0.019 0.000 0.930 42 T HN 0.925 nan 8.240 nan 0.000 0.443 43 T N 0.033 114.437 114.554 -0.249 0.000 3.023 43 T HA 0.491 4.841 4.350 0.000 0.000 0.253 43 T C 0.867 175.443 174.700 -0.207 0.000 1.038 43 T CA 0.104 62.004 62.100 -0.333 0.000 0.962 43 T CB 0.342 68.924 68.868 -0.477 0.000 1.018 43 T HN 0.709 nan 8.240 nan 0.000 0.521 44 G N 1.162 109.831 108.800 -0.219 0.000 2.663 44 G HA2 0.618 4.578 3.960 0.000 0.000 0.299 44 G HA3 0.618 4.578 3.960 0.000 0.000 0.299 44 G C -3.336 171.475 174.900 -0.147 0.000 1.372 44 G CA -1.442 43.356 45.100 -0.504 0.000 0.781 44 G HN -0.032 nan 8.290 nan 0.000 0.491 45 P HA 0.361 nan 4.420 nan 0.000 0.268 45 P C -0.078 177.332 177.300 0.183 0.000 1.205 45 P CA -0.162 62.976 63.100 0.065 0.000 0.771 45 P CB 1.215 32.952 31.700 0.062 0.000 0.858 46 V N 0.138 120.115 119.914 0.103 0.000 2.914 46 V HA 0.916 5.036 4.120 0.000 0.000 0.314 46 V C 0.348 176.472 176.094 0.049 0.000 1.084 46 V CA -0.772 61.577 62.300 0.082 0.000 0.963 46 V CB 1.630 33.486 31.823 0.055 0.000 1.025 46 V HN 0.633 nan 8.190 nan 0.000 0.432 47 G N 0.742 109.562 108.800 0.033 0.000 2.510 47 G HA2 0.410 4.370 3.960 0.000 0.000 0.280 47 G HA3 0.410 4.370 3.960 0.000 0.000 0.280 47 G C 0.274 175.182 174.900 0.014 0.000 1.386 47 G CA -0.107 45.006 45.100 0.021 0.000 1.047 47 G HN 0.868 nan 8.290 nan 0.000 0.527 48 E N -0.533 119.672 120.200 0.009 0.000 2.208 48 E HA -0.137 4.213 4.350 0.000 0.000 0.193 48 E C 2.717 179.318 176.600 0.001 0.000 0.988 48 E CA 1.225 57.629 56.400 0.006 0.000 0.828 48 E CB -0.011 29.692 29.700 0.005 0.000 0.763 48 E HN 0.458 nan 8.360 nan 0.000 0.478 49 S N -0.197 115.502 115.700 -0.002 0.000 2.447 49 S HA -0.038 4.432 4.470 0.000 0.000 0.233 49 S C 1.765 176.358 174.600 -0.013 0.000 1.006 49 S CA 0.860 59.055 58.200 -0.008 0.000 0.957 49 S CB -0.103 63.091 63.200 -0.010 0.000 0.773 49 S HN 0.390 nan 8.310 nan 0.000 0.507 50 G N 0.486 109.282 108.800 -0.007 0.000 2.157 50 G HA2 -0.195 3.766 3.960 0.000 0.000 0.248 50 G HA3 -0.195 3.766 3.960 0.000 0.000 0.248 50 G C 0.017 174.909 174.900 -0.013 0.000 0.979 50 G CA 0.440 45.536 45.100 -0.007 0.000 0.650 50 G HN 0.429 nan 8.290 nan 0.000 0.529 51 M N 0.085 119.675 119.600 -0.018 0.000 2.528 51 M HA 0.455 4.935 4.480 0.000 0.000 0.318 51 M C -2.397 173.892 176.300 -0.019 0.000 1.195 51 M CA -3.130 52.150 55.300 -0.033 0.000 1.000 51 M CB 0.191 32.761 32.600 -0.050 0.000 1.615 51 M HN -0.185 nan 8.290 nan 0.000 0.469 52 P HA -0.011 nan 4.420 nan 0.000 0.262 52 P C -0.188 177.079 177.300 -0.055 0.000 1.182 52 P CA 0.455 63.509 63.100 -0.078 0.000 0.761 52 P CB 0.208 31.650 31.700 -0.431 0.000 0.795 53 D N 1.279 121.707 120.400 0.047 0.000 2.398 53 D HA 0.032 4.672 4.640 0.000 0.000 0.210 53 D C -0.085 176.250 176.300 0.059 0.000 1.094 53 D CA 0.297 54.318 54.000 0.036 0.000 0.839 53 D CB 0.180 41.007 40.800 0.045 0.000 0.963 53 D HN 0.345 nan 8.370 nan 0.000 0.506 54 E N 1.010 121.278 120.200 0.115 0.000 2.288 54 E HA 0.407 4.757 4.350 0.000 0.000 0.268 54 E C -2.571 174.040 176.600 0.018 0.000 0.885 54 E CA -2.220 54.264 56.400 0.139 0.000 0.767 54 E CB 2.328 32.188 29.700 0.266 0.000 1.220 54 E HN 0.016 nan 8.360 nan 0.000 0.427 55 P HA 0.120 nan 4.420 nan 0.000 0.274 55 P C 0.437 177.750 177.300 0.021 0.000 1.231 55 P CA 0.153 63.224 63.100 -0.050 0.000 0.790 55 P CB 0.786 32.483 31.700 -0.005 0.000 0.951 56 G N 0.383 109.154 108.800 -0.049 0.000 2.163 56 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 56 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 56 G C -0.364 174.614 174.900 0.129 0.000 0.991 56 G CA 0.196 45.331 45.100 0.058 0.000 0.653 56 G HN 0.776 nan 8.290 nan 0.000 0.518 57 Y N -0.908 119.388 120.300 -0.007 0.000 2.625 57 Y HA 0.795 5.345 4.550 0.000 0.000 0.338 57 Y C -0.354 175.542 175.900 -0.007 0.000 1.123 57 Y CA -1.734 56.358 58.100 -0.015 0.000 1.046 57 Y CB 0.967 39.414 38.460 -0.023 0.000 1.299 57 Y HN 0.575 nan 8.280 nan 0.000 0.464 58 I N -0.227 120.410 120.570 0.112 0.000 2.892 58 I HA 0.679 4.849 4.170 0.000 0.000 0.306 58 I C -1.205 175.018 176.117 0.177 0.000 1.078 58 I CA -1.101 60.241 61.300 0.069 0.000 1.032 58 I CB 2.451 40.504 38.000 0.089 0.000 1.229 58 I HN 0.788 nan 8.210 nan 0.000 0.435 59 N N 0.854 119.580 118.700 0.044 0.000 2.491 59 N HA 0.853 5.594 4.740 0.000 0.000 0.279 59 N C -0.190 174.977 175.510 -0.572 0.000 1.236 59 N CA -0.569 52.419 53.050 -0.103 0.000 0.982 59 N CB 1.636 40.067 38.487 -0.093 0.000 1.194 59 N HN 0.932 nan 8.380 nan 0.000 0.582 60 G N -1.955 106.221 108.800 -1.040 0.000 2.664 60 G HA2 0.660 4.621 3.960 0.000 0.000 0.303 60 G HA3 0.660 4.621 3.960 0.000 0.000 0.303 60 G C -1.561 172.697 174.900 -1.071 0.000 1.243 60 G CA -0.496 43.383 45.100 -2.035 0.000 0.826 60 G HN 0.687 nan 8.290 nan 0.000 0.498 61 G N -1.115 107.082 108.800 -1.005 0.000 2.690 61 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 61 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 61 G C -1.201 173.421 174.900 -0.463 0.000 1.403 61 G CA -0.736 43.992 45.100 -0.620 0.000 0.864 61 G HN 0.518 nan 8.290 nan 0.000 0.480 62 M N 1.096 120.481 119.600 -0.359 0.000 2.393 62 M HA 0.617 5.098 4.480 0.000 0.000 0.316 62 M C -0.401 175.803 176.300 -0.160 0.000 1.087 62 M CA -0.321 54.935 55.300 -0.073 0.000 0.937 62 M CB 2.463 35.204 32.600 0.236 0.000 1.668 62 M HN 0.291 nan 8.290 nan 0.000 0.438 63 M N 1.038 120.407 119.600 -0.385 0.000 2.593 63 M HA 0.391 4.871 4.480 0.000 0.000 0.290 63 M C -0.846 174.657 176.300 -1.328 0.000 1.244 63 M CA -1.037 53.899 55.300 -0.607 0.000 0.857 63 M CB 2.365 34.775 32.600 -0.316 0.000 1.738 63 M HN 0.532 nan 8.290 nan 0.000 0.461 64 Q N 2.040 121.199 119.800 -1.068 0.000 2.300 64 Q HA 0.133 4.473 4.340 0.000 0.000 0.280 64 Q C -0.378 175.342 176.000 -0.468 0.000 1.033 64 Q CA 0.600 55.900 55.803 -0.838 0.000 0.903 64 Q CB 0.590 29.183 28.738 -0.241 0.000 1.195 64 Q HN 0.448 nan 8.270 nan 0.000 0.386 65 R N 2.306 122.595 120.500 -0.350 0.000 2.570 65 R HA 0.301 4.641 4.340 0.000 0.000 0.277 65 R C 0.187 176.401 176.300 -0.143 0.000 1.039 65 R CA 1.166 57.142 56.100 -0.206 0.000 1.065 65 R CB -0.000 30.230 30.300 -0.116 0.000 0.964 65 R HN 0.934 nan 8.270 nan 0.000 0.428 66 G N 2.313 111.033 108.800 -0.135 0.000 2.440 66 G HA2 -0.189 3.771 3.960 0.000 0.000 0.114 66 G HA3 -0.189 3.771 3.960 0.000 0.000 0.114 66 G C 0.496 175.326 174.900 -0.117 0.000 0.940 66 G CA 0.169 45.209 45.100 -0.101 0.000 1.305 66 G HN 0.607 nan 8.290 nan 0.000 0.525 67 E N 0.062 120.184 120.200 -0.130 0.000 2.086 67 E HA -0.082 4.268 4.350 0.000 0.000 0.200 67 E C 0.388 176.812 176.600 -0.293 0.000 1.012 67 E CA 1.509 57.800 56.400 -0.182 0.000 0.812 67 E CB -0.114 29.484 29.700 -0.170 0.000 0.743 67 E HN 0.178 nan 8.360 nan 0.000 0.453 68 V N 1.141 120.873 119.914 -0.303 0.000 2.370 68 V HA 0.089 4.209 4.120 0.000 0.000 0.279 68 V C 0.977 176.961 176.094 -0.183 0.000 1.029 68 V CA 0.381 62.504 62.300 -0.296 0.000 0.870 68 V CB 1.431 33.087 31.823 -0.280 0.000 0.984 68 V HN 0.407 nan 8.190 nan 0.000 0.451 69 T N -0.393 114.078 114.554 -0.138 0.000 2.971 69 T HA 0.180 4.530 4.350 0.000 0.000 0.252 69 T C 0.609 175.271 174.700 -0.064 0.000 1.022 69 T CA 0.584 62.629 62.100 -0.093 0.000 0.980 69 T CB 0.401 69.226 68.868 -0.073 0.000 1.044 69 T HN 0.738 nan 8.240 nan 0.000 0.501 70 T N -0.796 113.723 114.554 -0.059 0.000 2.864 70 T HA 0.658 5.008 4.350 0.000 0.000 0.299 70 T C -3.408 171.283 174.700 -0.015 0.000 1.166 70 T CA -2.024 60.059 62.100 -0.028 0.000 1.007 70 T CB 1.364 70.219 68.868 -0.021 0.000 1.219 70 T HN -0.215 nan 8.240 nan 0.000 0.506 71 P HA 0.355 nan 4.420 nan 0.000 0.265 71 P C -0.998 176.330 177.300 0.046 0.000 1.187 71 P CA -0.297 62.832 63.100 0.048 0.000 0.766 71 P CB 0.397 32.135 31.700 0.062 0.000 0.820 72 V N 3.279 123.245 119.914 0.087 0.000 2.789 72 V HA 0.423 4.543 4.120 0.000 0.000 0.311 72 V C 0.185 176.368 176.094 0.148 0.000 1.073 72 V CA -0.789 61.571 62.300 0.100 0.000 0.921 72 V CB 2.330 34.233 31.823 0.134 0.000 1.009 72 V HN 0.399 nan 8.190 nan 0.000 0.426 73 V N 1.024 121.009 119.914 0.119 0.000 2.732 73 V HA 0.845 4.966 4.120 0.000 0.000 0.310 73 V C -0.156 176.024 176.094 0.142 0.000 1.053 73 V CA -0.317 62.068 62.300 0.142 0.000 0.957 73 V CB 1.775 33.662 31.823 0.106 0.000 1.018 73 V HN 0.837 nan 8.190 nan 0.000 0.452 74 T N 2.582 117.237 114.554 0.167 0.000 2.812 74 T HA 0.584 4.934 4.350 0.000 0.000 0.282 74 T C -0.439 174.363 174.700 0.169 0.000 0.990 74 T CA -0.366 61.839 62.100 0.175 0.000 0.960 74 T CB 1.505 70.496 68.868 0.204 0.000 0.948 74 T HN 0.695 nan 8.240 nan 0.000 0.438 75 V N 3.136 123.162 119.914 0.187 0.000 2.432 75 V HA 0.261 4.381 4.120 0.000 0.000 0.275 75 V C 0.380 176.580 176.094 0.175 0.000 1.043 75 V CA -0.817 61.585 62.300 0.170 0.000 0.925 75 V CB 1.258 33.194 31.823 0.188 0.000 0.985 75 V HN 0.886 nan 8.190 nan 0.000 0.466 76 D N 3.962 124.458 120.400 0.159 0.000 2.390 76 D HA 0.421 5.061 4.640 0.000 0.000 0.249 76 D C -0.278 176.087 176.300 0.109 0.000 1.144 76 D CA 0.002 54.112 54.000 0.183 0.000 0.880 76 D CB 1.119 42.018 40.800 0.165 0.000 1.182 76 D HN 0.524 nan 8.370 nan 0.000 0.451 77 V N 1.199 121.160 119.914 0.078 0.000 3.040 77 V HA 0.469 4.590 4.120 0.000 0.000 0.312 77 V C 0.837 176.925 176.094 -0.010 0.000 1.115 77 V CA -0.859 61.452 62.300 0.018 0.000 0.998 77 V CB 1.718 33.533 31.823 -0.014 0.000 1.042 77 V HN 0.536 nan 8.190 nan 0.000 0.433 78 E N 1.774 121.960 120.200 -0.023 0.000 2.106 78 E HA 0.017 4.367 4.350 0.000 0.000 0.192 78 E C 0.907 177.465 176.600 -0.071 0.000 0.984 78 E CA 1.669 58.047 56.400 -0.037 0.000 0.806 78 E CB 0.148 29.829 29.700 -0.032 0.000 0.750 78 E HN 0.949 nan 8.360 nan 0.000 0.458 79 S N -0.968 114.682 115.700 -0.084 0.000 2.776 79 S HA 0.311 4.781 4.470 0.000 0.000 0.284 79 S C 0.654 175.181 174.600 -0.121 0.000 1.160 79 S CA -0.701 57.428 58.200 -0.118 0.000 1.051 79 S CB 0.172 63.308 63.200 -0.107 0.000 1.037 79 S HN 0.249 nan 8.310 nan 0.000 0.485 80 I N 3.430 123.911 120.570 -0.148 0.000 2.208 80 I HA -0.147 4.023 4.170 0.000 0.000 0.245 80 I C 2.270 178.314 176.117 -0.122 0.000 1.097 80 I CA 1.155 62.378 61.300 -0.129 0.000 1.363 80 I CB -0.028 37.889 38.000 -0.138 0.000 1.051 80 I HN 0.660 nan 8.210 nan 0.000 0.413 81 E N 0.467 120.583 120.200 -0.139 0.000 2.077 81 E HA -0.171 4.180 4.350 0.000 0.000 0.193 81 E C 2.365 178.906 176.600 -0.098 0.000 0.989 81 E CA 1.455 57.787 56.400 -0.114 0.000 0.800 81 E CB -0.311 29.315 29.700 -0.123 0.000 0.746 81 E HN 0.417 nan 8.360 nan 0.000 0.452 82 S N 0.980 116.621 115.700 -0.099 0.000 2.368 82 S HA -0.083 4.387 4.470 0.000 0.000 0.224 82 S C 2.126 176.667 174.600 -0.097 0.000 1.029 82 S CA 1.004 59.152 58.200 -0.087 0.000 0.988 82 S CB -0.171 62.982 63.200 -0.079 0.000 0.838 82 S HN 0.404 nan 8.310 nan 0.000 0.462 83 A N 1.446 124.199 122.820 -0.112 0.000 1.902 83 A HA -0.004 4.316 4.320 0.000 0.000 0.217 83 A C 2.122 179.594 177.584 -0.187 0.000 1.181 83 A CA 1.150 53.099 52.037 -0.147 0.000 0.623 83 A CB -0.723 18.187 19.000 -0.149 0.000 0.818 83 A HN 0.442 nan 8.150 nan 0.000 0.443 84 L N -0.866 120.266 121.223 -0.151 0.000 2.056 84 L HA -0.180 4.161 4.340 0.000 0.000 0.207 84 L C 2.682 179.489 176.870 -0.105 0.000 1.078 84 L CA 1.682 56.441 54.840 -0.135 0.000 0.749 84 L CB -0.459 41.558 42.059 -0.070 0.000 0.901 84 L HN 0.616 nan 8.230 nan 0.000 0.433 85 E N 0.579 120.728 120.200 -0.086 0.000 2.085 85 E HA -0.298 4.052 4.350 0.000 0.000 0.194 85 E C 2.353 178.909 176.600 -0.073 0.000 0.994 85 E CA 1.354 57.714 56.400 -0.067 0.000 0.801 85 E CB 0.030 29.695 29.700 -0.059 0.000 0.743 85 E HN 0.304 nan 8.360 nan 0.000 0.453 86 R N 0.317 120.762 120.500 -0.092 0.000 2.073 86 R HA -0.119 4.221 4.340 0.000 0.000 0.234 86 R C 2.540 178.778 176.300 -0.103 0.000 1.134 86 R CA 1.505 57.552 56.100 -0.089 0.000 0.952 86 R CB -0.302 29.941 30.300 -0.096 0.000 0.850 86 R HN 0.241 nan 8.270 nan 0.000 0.433 87 I N 1.103 121.576 120.570 -0.163 0.000 2.194 87 I HA -0.308 3.862 4.170 0.000 0.000 0.246 87 I C 2.171 178.239 176.117 -0.082 0.000 1.093 87 I CA 1.649 62.838 61.300 -0.186 0.000 1.355 87 I CB -0.268 37.491 38.000 -0.402 0.000 1.046 87 I HN 0.328 nan 8.210 nan 0.000 0.413 88 E N 0.316 120.479 120.200 -0.062 0.000 2.110 88 E HA -0.210 4.140 4.350 0.000 0.000 0.193 88 E C 2.294 178.883 176.600 -0.017 0.000 0.988 88 E CA 1.711 58.099 56.400 -0.020 0.000 0.804 88 E CB -0.178 29.513 29.700 -0.015 0.000 0.745 88 E HN 0.572 nan 8.360 nan 0.000 0.458 89 S N 0.901 116.583 115.700 -0.029 0.000 2.419 89 S HA -0.084 4.387 4.470 0.000 0.000 0.233 89 S C 1.859 176.450 174.600 -0.016 0.000 1.016 89 S CA 0.684 58.871 58.200 -0.022 0.000 0.974 89 S CB -0.272 62.911 63.200 -0.028 0.000 0.786 89 S HN 0.177 nan 8.310 nan 0.000 0.492 90 L N 0.880 122.091 121.223 -0.019 0.000 2.611 90 L HA 0.396 4.736 4.340 0.000 0.000 0.229 90 L C 1.705 178.581 176.870 0.009 0.000 1.137 90 L CA 0.295 55.130 54.840 -0.008 0.000 0.901 90 L CB -0.282 41.767 42.059 -0.017 0.000 1.098 90 L HN 0.604 nan 8.230 nan 0.000 0.456 91 G N -0.443 108.365 108.800 0.013 0.000 2.159 91 G HA2 -0.192 3.768 3.960 0.000 0.000 0.227 91 G HA3 -0.192 3.768 3.960 0.000 0.000 0.227 91 G C 0.460 175.389 174.900 0.049 0.000 0.986 91 G CA -0.283 44.834 45.100 0.028 0.000 0.651 91 G HN 0.491 nan 8.290 nan 0.000 0.523 92 G N -0.628 108.208 108.800 0.059 0.000 2.537 92 G HA2 0.673 4.633 3.960 0.000 0.000 0.297 92 G HA3 0.673 4.633 3.960 0.000 0.000 0.297 92 G C -0.320 174.639 174.900 0.099 0.000 1.310 92 G CA -0.477 44.692 45.100 0.115 0.000 1.027 92 G HN 0.407 nan 8.290 nan 0.000 0.505 93 K N -0.516 119.974 120.400 0.151 0.000 2.498 93 K HA 0.352 4.672 4.320 0.000 0.000 0.254 93 K C -1.063 175.637 176.600 0.167 0.000 0.933 93 K CA -0.641 55.717 56.287 0.118 0.000 0.806 93 K CB 2.253 34.807 32.500 0.090 0.000 1.301 93 K HN 0.415 nan 8.250 nan 0.000 0.432 94 T N 1.557 116.184 114.554 0.123 0.000 2.870 94 T HA 0.057 4.408 4.350 0.000 0.000 0.300 94 T C 1.241 176.021 174.700 0.133 0.000 0.989 94 T CA -0.241 61.945 62.100 0.143 0.000 1.139 94 T CB 0.987 69.907 68.868 0.087 0.000 0.920 94 T HN 0.274 nan 8.240 nan 0.000 0.537 95 V N 2.778 122.793 119.914 0.168 0.000 2.521 95 V HA 0.134 4.254 4.120 0.000 0.000 0.239 95 V C 1.043 177.217 176.094 0.134 0.000 1.053 95 V CA 0.876 63.254 62.300 0.131 0.000 1.073 95 V CB 0.311 32.212 31.823 0.130 0.000 0.746 95 V HN 0.883 nan 8.190 nan 0.000 0.476 96 T N 0.112 114.784 114.554 0.196 0.000 2.921 96 T HA 0.618 4.968 4.350 0.000 0.000 0.297 96 T C 0.100 174.887 174.700 0.144 0.000 1.013 96 T CA -0.072 62.133 62.100 0.176 0.000 0.990 96 T CB 1.676 70.703 68.868 0.266 0.000 1.023 96 T HN 0.401 nan 8.240 nan 0.000 0.447 97 G N 0.985 109.839 108.800 0.090 0.000 2.588 97 G HA2 0.422 4.382 3.960 0.000 0.000 0.278 97 G HA3 0.422 4.382 3.960 0.000 0.000 0.278 97 G C -0.069 174.853 174.900 0.036 0.000 1.307 97 G CA -0.766 44.363 45.100 0.049 0.000 1.016 97 G HN 0.788 nan 8.290 nan 0.000 0.503 98 R N -0.556 119.937 120.500 -0.011 0.000 2.504 98 R HA 0.169 4.509 4.340 0.000 0.000 0.291 98 R C -0.768 175.555 176.300 0.038 0.000 0.974 98 R CA 0.702 56.783 56.100 -0.032 0.000 1.077 98 R CB -0.241 29.971 30.300 -0.146 0.000 0.926 98 R HN 0.360 nan 8.270 nan 0.000 0.407 99 T N 7.793 122.412 114.554 0.110 0.000 2.928 99 T HA 0.319 4.669 4.350 0.000 0.000 0.296 99 T C -2.642 172.165 174.700 0.177 0.000 1.000 99 T CA -1.394 60.789 62.100 0.139 0.000 0.989 99 T CB 1.979 70.913 68.868 0.110 0.000 1.005 99 T HN 0.470 nan 8.240 nan 0.000 0.442 100 P HA 0.290 nan 4.420 nan 0.000 0.268 100 P C -0.936 176.305 177.300 -0.098 0.000 1.204 100 P CA -0.262 62.774 63.100 -0.106 0.000 0.768 100 P CB 0.517 32.152 31.700 -0.108 0.000 0.842 101 V N 3.195 123.008 119.914 -0.167 0.000 2.638 101 V HA 0.638 4.759 4.120 0.000 0.000 0.306 101 V C 0.864 176.918 176.094 -0.067 0.000 1.052 101 V CA 0.390 62.667 62.300 -0.039 0.000 0.885 101 V CB 1.041 32.933 31.823 0.116 0.000 0.999 101 V HN 1.012 nan 8.190 nan 0.000 0.424 102 G N 5.089 113.835 108.800 -0.089 0.000 2.574 102 G HA2 -0.286 3.674 3.960 0.000 0.000 0.282 102 G HA3 -0.286 3.674 3.960 0.000 0.000 0.282 102 G C 0.481 175.316 174.900 -0.109 0.000 1.257 102 G CA 0.732 45.769 45.100 -0.105 0.000 0.956 102 G HN 0.696 nan 8.290 nan 0.000 0.560 103 N N -0.524 118.120 118.700 -0.093 0.000 2.322 103 N HA 0.176 4.916 4.740 0.000 0.000 0.181 103 N C 1.994 177.436 175.510 -0.114 0.000 1.088 103 N CA 0.775 53.766 53.050 -0.099 0.000 0.885 103 N CB 0.209 38.657 38.487 -0.065 0.000 1.013 103 N HN 0.378 nan 8.380 nan 0.000 0.472 104 M N -0.853 118.705 119.600 -0.070 0.000 2.367 104 M HA 0.355 4.836 4.480 0.000 0.000 0.256 104 M C 0.811 177.058 176.300 -0.089 0.000 1.091 104 M CA 0.061 55.350 55.300 -0.018 0.000 1.049 104 M CB 0.761 33.413 32.600 0.087 0.000 1.406 104 M HN -0.022 nan 8.290 nan 0.000 0.498 105 G N -0.298 108.294 108.800 -0.347 0.000 2.494 105 G HA2 0.559 4.519 3.960 0.000 0.000 0.308 105 G HA3 0.559 4.519 3.960 0.000 0.000 0.308 105 G C -1.931 172.166 174.900 -1.339 0.000 1.263 105 G CA -0.632 43.926 45.100 -0.905 0.000 0.840 105 G HN 0.077 nan 8.290 nan 0.000 0.479 106 F N 0.025 119.323 119.950 -1.087 0.000 2.576 106 F HA 0.822 5.350 4.527 0.000 0.000 0.313 106 F C 0.494 175.916 175.800 -0.631 0.000 1.078 106 F CA -0.527 57.096 58.000 -0.628 0.000 0.921 106 F CB 2.591 41.348 39.000 -0.406 0.000 1.232 106 F HN 0.749 nan 8.300 nan 0.000 0.459 107 A N 1.150 123.925 122.820 -0.076 0.000 2.386 107 A HA 1.025 5.345 4.320 0.000 0.000 0.308 107 A C -1.276 176.267 177.584 -0.069 0.000 1.128 107 A CA -0.367 51.653 52.037 -0.029 0.000 0.789 107 A CB 1.643 20.686 19.000 0.072 0.000 1.325 107 A HN 1.325 nan 8.150 nan 0.000 0.437 108 A N -0.428 122.275 122.820 -0.195 0.000 2.599 108 A HA 0.795 5.115 4.320 0.000 0.000 0.290 108 A C -2.021 175.331 177.584 -0.387 0.000 1.101 108 A CA -0.444 51.506 52.037 -0.145 0.000 0.674 108 A CB 0.816 19.811 19.000 -0.007 0.000 1.277 108 A HN 1.045 nan 8.150 nan 0.000 0.419 109 Y N -0.753 119.642 120.300 0.159 0.000 2.492 109 Y HA 0.675 5.225 4.550 0.000 0.000 0.346 109 Y C -0.416 175.604 175.900 0.200 0.000 0.997 109 Y CA -0.625 57.554 58.100 0.130 0.000 1.025 109 Y CB 2.145 40.633 38.460 0.047 0.000 1.263 109 Y HN 0.842 nan 8.280 nan 0.000 0.454 110 F N -1.350 118.710 119.950 0.183 0.000 2.643 110 F HA 0.895 5.422 4.527 0.000 0.000 0.314 110 F C -0.793 175.067 175.800 0.101 0.000 1.096 110 F CA -1.248 56.818 58.000 0.110 0.000 0.953 110 F CB 1.407 40.446 39.000 0.066 0.000 1.345 110 F HN 0.374 nan 8.300 nan 0.000 0.468 111 T N -0.444 114.212 114.554 0.170 0.000 2.824 111 T HA 0.486 4.836 4.350 0.000 0.000 0.280 111 T C -0.598 174.257 174.700 0.257 0.000 0.995 111 T CA -0.682 61.454 62.100 0.061 0.000 1.009 111 T CB 1.404 70.307 68.868 0.058 0.000 0.955 111 T HN 0.795 nan 8.240 nan 0.000 0.452 112 D N 1.460 121.957 120.400 0.162 0.000 2.398 112 D HA 0.108 4.748 4.640 0.000 0.000 0.264 112 D C 1.608 177.993 176.300 0.142 0.000 1.263 112 D CA -0.223 53.923 54.000 0.243 0.000 1.037 112 D CB -0.009 40.909 40.800 0.197 0.000 1.101 112 D HN 0.502 nan 8.370 nan 0.000 0.551 113 S N -1.375 114.394 115.700 0.115 0.000 2.469 113 S HA -0.148 4.322 4.470 0.000 0.000 0.238 113 S C 0.915 175.548 174.600 0.055 0.000 0.998 113 S CA 0.606 58.850 58.200 0.074 0.000 0.957 113 S CB -0.377 62.859 63.200 0.060 0.000 0.764 113 S HN 0.518 nan 8.310 nan 0.000 0.514 114 E N 0.566 120.798 120.200 0.053 0.000 2.498 114 E HA 0.286 4.636 4.350 0.000 0.000 0.203 114 E C 1.297 177.914 176.600 0.028 0.000 1.013 114 E CA 0.449 56.870 56.400 0.036 0.000 0.927 114 E CB 0.034 29.753 29.700 0.032 0.000 1.012 114 E HN 0.628 nan 8.360 nan 0.000 0.482 115 G N 1.902 110.723 108.800 0.034 0.000 2.159 115 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 115 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 115 G C -0.025 174.876 174.900 0.002 0.000 0.977 115 G CA 0.164 45.277 45.100 0.022 0.000 0.652 115 G HN 0.357 nan 8.290 nan 0.000 0.531 116 N N -0.299 118.398 118.700 -0.006 0.000 2.530 116 N HA 0.454 5.194 4.740 0.000 0.000 0.273 116 N C 0.227 175.681 175.510 -0.094 0.000 1.173 116 N CA -0.417 52.611 53.050 -0.037 0.000 0.967 116 N CB 1.802 40.271 38.487 -0.030 0.000 1.109 116 N HN 0.088 nan 8.380 nan 0.000 0.453 117 V N 2.513 122.367 119.914 -0.102 0.000 2.530 117 V HA 0.256 4.376 4.120 0.000 0.000 0.282 117 V C 0.181 176.153 176.094 -0.204 0.000 1.048 117 V CA -0.261 61.949 62.300 -0.151 0.000 0.997 117 V CB 0.849 32.616 31.823 -0.093 0.000 0.987 117 V HN 0.347 nan 8.190 nan 0.000 0.477 118 V N 3.415 123.062 119.914 -0.445 0.000 2.876 118 V HA 0.776 4.896 4.120 0.000 0.000 0.312 118 V C 0.532 176.444 176.094 -0.303 0.000 1.085 118 V CA -0.429 61.594 62.300 -0.463 0.000 0.945 118 V CB 2.111 33.448 31.823 -0.810 0.000 1.017 118 V HN 0.945 nan 8.190 nan 0.000 0.428 119 G N 2.236 111.039 108.800 0.006 0.000 2.477 119 G HA2 0.746 4.706 3.960 0.000 0.000 0.304 119 G HA3 0.746 4.706 3.960 0.000 0.000 0.304 119 G C -1.151 173.828 174.900 0.131 0.000 1.175 119 G CA -0.564 44.536 45.100 -0.000 0.000 0.907 119 G HN 0.558 nan 8.290 nan 0.000 0.509 120 L N 0.108 121.362 121.223 0.051 0.000 2.370 120 L HA 0.572 4.913 4.340 0.000 0.000 0.266 120 L C -0.964 175.985 176.870 0.132 0.000 1.002 120 L CA -0.943 53.974 54.840 0.130 0.000 0.818 120 L CB 2.849 44.969 42.059 0.101 0.000 1.325 120 L HN 0.601 nan 8.230 nan 0.000 0.418 121 W N 3.296 124.580 121.300 -0.026 0.000 2.839 121 W HA 0.441 5.102 4.660 0.000 0.000 0.334 121 W C -1.485 175.034 176.519 -0.000 0.000 1.064 121 W CA -0.440 56.883 57.345 -0.038 0.000 1.236 121 W CB 2.160 31.578 29.460 -0.070 0.000 1.405 121 W HN 0.607 nan 8.180 nan 0.000 0.478 122 E N 4.101 123.859 120.200 -0.737 0.000 2.185 122 E HA 0.291 4.641 4.350 0.000 0.000 0.261 122 E C -0.880 175.288 176.600 -0.719 0.000 0.879 122 E CA -0.273 55.836 56.400 -0.485 0.000 0.756 122 E CB 1.648 31.199 29.700 -0.249 0.000 1.152 122 E HN 0.190 nan 8.360 nan 0.000 0.416 123 T N 2.489 116.851 114.554 -0.320 0.000 2.901 123 T HA 0.278 4.628 4.350 0.000 0.000 0.301 123 T C 0.087 174.766 174.700 -0.034 0.000 1.012 123 T CA -0.118 61.937 62.100 -0.075 0.000 1.135 123 T CB 1.038 70.002 68.868 0.160 0.000 0.936 123 T HN 0.553 nan 8.240 nan 0.000 0.539 124 A N 4.817 127.628 122.820 -0.016 0.000 2.454 124 A HA 0.520 4.840 4.320 0.000 0.000 0.260 124 A C 0.580 178.194 177.584 0.051 0.000 1.106 124 A CA -0.025 52.065 52.037 0.087 0.000 0.780 124 A CB 0.149 19.159 19.000 0.016 0.000 1.044 124 A HN 0.872 nan 8.150 nan 0.000 0.498 125 R N 0.000 120.530 120.500 0.050 0.000 2.786 125 R HA 0.000 4.340 4.340 0.000 0.000 0.208 125 R CA 0.000 56.113 56.100 0.021 0.000 0.921 125 R CB 0.000 30.305 30.300 0.008 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535