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 1hqz_1_7 DATA FIRST_RESID 2 DATA SEQUENCE ALEPIDYTTH SREIDAEYLK IVRGSDPDTT WLIISPNAKK EYEPESTGSS DATA SEQUENCE FHDFLQLFDE TKVQYGLARV SPPGSDVEKI IIIGWCPDSA PLKTRASFAA DATA SEQUENCE NFAAVANNLF KGYHVQVTAR DEDDLDENEL LMKI 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 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 L N 0.547 121.786 121.223 0.027 0.000 2.042 3 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 3 L C 1.058 177.947 176.870 0.032 0.000 1.076 3 L CA 2.098 56.954 54.840 0.028 0.000 0.749 3 L CB -0.389 41.690 42.059 0.033 0.000 0.893 3 L HN 0.760 nan 8.230 nan 0.000 0.432 4 E N -0.861 119.367 120.200 0.046 0.000 2.873 4 E HA 0.251 4.601 4.350 -0.000 0.000 0.232 4 E C -2.327 174.304 176.600 0.052 0.000 1.123 4 E CA -1.850 54.583 56.400 0.055 0.000 0.809 4 E CB 0.798 30.547 29.700 0.082 0.000 1.366 4 E HN 0.049 nan 8.360 nan 0.000 0.400 5 P HA -0.033 nan 4.420 nan 0.000 0.262 5 P C 0.138 177.414 177.300 -0.040 0.000 1.199 5 P CA 0.129 63.213 63.100 -0.028 0.000 0.763 5 P CB 0.415 32.085 31.700 -0.051 0.000 0.790 6 I N 2.791 123.317 120.570 -0.073 0.000 2.775 6 I HA -0.069 4.101 4.170 -0.000 0.000 0.290 6 I C 0.251 176.230 176.117 -0.231 0.000 1.203 6 I CA 0.443 61.681 61.300 -0.102 0.000 1.433 6 I CB 0.372 38.229 38.000 -0.239 0.000 1.354 6 I HN 0.289 nan 8.210 nan 0.000 0.579 7 D N 6.902 127.267 120.400 -0.058 0.000 2.441 7 D HA 0.186 4.826 4.640 -0.000 0.000 0.231 7 D C -0.500 175.813 176.300 0.021 0.000 1.073 7 D CA -0.397 53.534 54.000 -0.114 0.000 0.850 7 D CB 0.531 41.344 40.800 0.022 0.000 1.062 7 D HN 0.409 nan 8.370 nan 0.000 0.524 8 Y N 1.148 121.470 120.300 0.037 0.000 2.660 8 Y HA 0.253 4.803 4.550 0.000 0.000 0.254 8 Y C 1.458 177.390 175.900 0.054 0.000 1.176 8 Y CA -0.082 58.044 58.100 0.044 0.000 1.195 8 Y CB -0.586 37.817 38.460 -0.095 0.000 1.190 8 Y HN 0.240 nan 8.280 nan 0.000 0.535 9 T N -4.694 109.959 114.554 0.164 0.000 3.033 9 T HA -0.027 4.323 4.350 -0.000 0.000 0.248 9 T C 1.593 176.368 174.700 0.126 0.000 1.040 9 T CA 1.188 63.378 62.100 0.150 0.000 1.133 9 T CB -0.745 68.152 68.868 0.047 0.000 0.895 9 T HN 0.195 nan 8.240 nan 0.000 0.465 10 T N 1.564 116.199 114.554 0.135 0.000 2.665 10 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 10 T C 0.849 175.579 174.700 0.050 0.000 1.035 10 T CA 1.820 63.990 62.100 0.115 0.000 1.151 10 T CB -0.426 68.571 68.868 0.216 0.000 0.862 10 T HN 0.615 nan 8.240 nan 0.000 0.438 11 H N 0.192 119.324 119.070 0.102 0.000 2.472 11 H HA 0.373 4.929 4.556 -0.000 0.000 0.287 11 H C 1.786 177.187 175.328 0.121 0.000 1.112 11 H CA -0.130 55.981 56.048 0.104 0.000 1.021 11 H CB -0.072 29.758 29.762 0.112 0.000 1.635 11 H HN 0.294 nan 8.280 nan 0.000 0.559 12 S N -0.182 115.631 115.700 0.188 0.000 2.383 12 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 12 S C 2.171 176.852 174.600 0.135 0.000 1.030 12 S CA 1.241 59.539 58.200 0.163 0.000 1.002 12 S CB 0.093 63.372 63.200 0.133 0.000 0.829 12 S HN 0.531 nan 8.310 nan 0.000 0.467 13 R N 1.544 122.106 120.500 0.103 0.000 2.082 13 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 13 R C 2.135 178.500 176.300 0.107 0.000 1.136 13 R CA 2.056 58.208 56.100 0.086 0.000 0.935 13 R CB -0.410 29.922 30.300 0.053 0.000 0.842 13 R HN 0.443 nan 8.270 nan 0.000 0.430 14 E N 0.538 120.814 120.200 0.127 0.000 2.077 14 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 14 E C 1.960 178.654 176.600 0.157 0.000 0.989 14 E CA 1.644 58.125 56.400 0.135 0.000 0.800 14 E CB -0.179 29.618 29.700 0.162 0.000 0.746 14 E HN 0.446 nan 8.360 nan 0.000 0.452 15 I N 1.183 121.871 120.570 0.196 0.000 2.113 15 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 15 I C 1.614 177.879 176.117 0.247 0.000 1.070 15 I CA 1.266 62.707 61.300 0.235 0.000 1.332 15 I CB -0.378 37.767 38.000 0.241 0.000 1.044 15 I HN 0.051 nan 8.210 nan 0.000 0.402 16 D N 1.343 121.868 120.400 0.208 0.000 2.123 16 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 16 D C 2.236 178.671 176.300 0.225 0.000 0.992 16 D CA 1.659 55.806 54.000 0.246 0.000 0.833 16 D CB -0.316 40.589 40.800 0.174 0.000 0.954 16 D HN 0.376 nan 8.370 nan 0.000 0.455 17 A N 1.330 124.237 122.820 0.145 0.000 1.883 17 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 17 A C 2.062 179.687 177.584 0.068 0.000 1.186 17 A CA 1.504 53.594 52.037 0.089 0.000 0.624 17 A CB -0.311 18.727 19.000 0.064 0.000 0.822 17 A HN 0.053 nan 8.150 nan 0.000 0.444 18 E N -1.273 118.983 120.200 0.093 0.000 2.107 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 18 E C 1.801 178.429 176.600 0.046 0.000 0.982 18 E CA 1.304 57.731 56.400 0.046 0.000 0.809 18 E CB -0.648 29.086 29.700 0.057 0.000 0.756 18 E HN 0.810 nan 8.360 nan 0.000 0.459 19 Y N 1.787 122.095 120.300 0.013 0.000 2.097 19 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 19 Y C 2.145 178.032 175.900 -0.022 0.000 1.152 19 Y CA 1.492 59.582 58.100 -0.016 0.000 1.136 19 Y CB -0.569 37.959 38.460 0.113 0.000 0.975 19 Y HN -0.074 nan 8.280 nan 0.000 0.498 20 L N 0.206 121.276 121.223 -0.254 0.000 2.083 20 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 20 L C 2.484 179.208 176.870 -0.243 0.000 1.083 20 L CA 1.809 56.447 54.840 -0.337 0.000 0.752 20 L CB -0.578 41.417 42.059 -0.105 0.000 0.899 20 L HN 0.196 nan 8.230 nan 0.000 0.433 21 K N 0.181 120.491 120.400 -0.149 0.000 2.063 21 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 21 K C 2.025 178.537 176.600 -0.148 0.000 1.048 21 K CA 1.358 57.572 56.287 -0.122 0.000 0.928 21 K CB -0.177 32.267 32.500 -0.095 0.000 0.713 21 K HN 0.287 nan 8.250 nan 0.000 0.442 22 I N 0.831 121.292 120.570 -0.183 0.000 2.193 22 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 22 I C 2.340 178.346 176.117 -0.184 0.000 1.084 22 I CA 1.048 62.245 61.300 -0.171 0.000 1.365 22 I CB -0.477 37.421 38.000 -0.169 0.000 1.064 22 I HN 0.001 nan 8.210 nan 0.000 0.410 23 V N -1.035 118.693 119.914 -0.309 0.000 2.759 23 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 23 V C 2.137 178.133 176.094 -0.163 0.000 1.080 23 V CA 1.410 63.555 62.300 -0.257 0.000 1.101 23 V CB -0.908 30.654 31.823 -0.434 0.000 0.698 23 V HN 0.356 nan 8.190 nan 0.000 0.477 24 R N 0.718 121.118 120.500 -0.166 0.000 2.308 24 R HA 0.362 4.702 4.340 -0.000 0.000 0.202 24 R C 1.606 177.860 176.300 -0.076 0.000 0.898 24 R CA 0.527 56.565 56.100 -0.104 0.000 1.046 24 R CB 0.261 30.500 30.300 -0.103 0.000 1.026 24 R HN 0.666 nan 8.270 nan 0.000 0.512 25 G N 1.769 110.520 108.800 -0.082 0.000 2.323 25 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.292 25 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.292 25 G C 0.606 175.472 174.900 -0.056 0.000 1.040 25 G CA 0.682 45.745 45.100 -0.062 0.000 0.942 25 G HN 0.456 nan 8.290 nan 0.000 0.506 26 S N -1.711 113.951 115.700 -0.064 0.000 2.593 26 S HA 0.368 4.838 4.470 -0.000 0.000 0.217 26 S C 0.398 174.968 174.600 -0.050 0.000 0.966 26 S CA 0.690 58.858 58.200 -0.053 0.000 0.914 26 S CB 0.719 63.886 63.200 -0.054 0.000 0.776 26 S HN 0.609 nan 8.310 nan 0.000 0.523 27 D N 1.104 121.469 120.400 -0.058 0.000 2.470 27 D HA 0.311 4.951 4.640 -0.000 0.000 0.233 27 D C -2.236 174.027 176.300 -0.061 0.000 1.372 27 D CA -1.723 52.242 54.000 -0.058 0.000 0.994 27 D CB 1.885 42.645 40.800 -0.067 0.000 1.377 27 D HN -0.121 nan 8.370 nan 0.000 0.586 28 P HA -0.065 nan 4.420 nan 0.000 0.226 28 P C 0.256 177.528 177.300 -0.048 0.000 1.146 28 P CA 0.677 63.753 63.100 -0.039 0.000 0.773 28 P CB 0.561 32.246 31.700 -0.025 0.000 0.772 29 D N -0.589 119.771 120.400 -0.066 0.000 2.348 29 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 29 D C 0.171 176.379 176.300 -0.153 0.000 0.998 29 D CA 0.887 54.835 54.000 -0.086 0.000 0.873 29 D CB 0.198 40.951 40.800 -0.077 0.000 0.925 29 D HN 0.157 nan 8.370 nan 0.000 0.524 30 T N -0.174 114.286 114.554 -0.158 0.000 3.009 30 T HA 0.225 4.575 4.350 -0.000 0.000 0.346 30 T C 0.925 175.513 174.700 -0.186 0.000 1.092 30 T CA -0.452 61.508 62.100 -0.234 0.000 1.080 30 T CB 1.455 70.204 68.868 -0.199 0.000 1.037 30 T HN -0.019 nan 8.240 nan 0.000 0.487 31 T N -1.550 112.888 114.554 -0.194 0.000 3.003 31 T HA 0.255 4.605 4.350 -0.000 0.000 0.261 31 T C 0.344 175.032 174.700 -0.020 0.000 1.003 31 T CA -0.560 61.498 62.100 -0.070 0.000 0.917 31 T CB 0.367 69.251 68.868 0.026 0.000 1.084 31 T HN 0.738 nan 8.240 nan 0.000 0.522 32 W N 0.536 121.720 121.300 -0.193 0.000 3.118 32 W HA 0.784 5.444 4.660 -0.000 0.000 0.328 32 W C -2.603 173.785 176.519 -0.219 0.000 1.239 32 W CA -1.689 55.437 57.345 -0.364 0.000 1.176 32 W CB 1.195 30.235 29.460 -0.701 0.000 1.433 32 W HN 0.088 nan 8.180 nan 0.000 0.562 33 L N 2.425 123.788 121.223 0.233 0.000 2.465 33 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 33 L C -1.877 175.286 176.870 0.488 0.000 0.988 33 L CA -0.949 54.046 54.840 0.258 0.000 0.827 33 L CB 2.310 44.409 42.059 0.067 0.000 1.397 33 L HN 0.500 nan 8.230 nan 0.000 0.410 34 I N 5.030 125.864 120.570 0.441 0.000 2.512 34 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 34 I C -0.651 175.669 176.117 0.339 0.000 1.069 34 I CA -0.620 60.902 61.300 0.370 0.000 1.056 34 I CB 1.923 39.963 38.000 0.067 0.000 1.229 34 I HN 0.647 nan 8.210 nan 0.000 0.429 35 I N 2.412 123.266 120.570 0.474 0.000 2.412 35 I HA 0.766 4.936 4.170 -0.000 0.000 0.296 35 I C -0.310 176.101 176.117 0.490 0.000 0.987 35 I CA -0.186 61.399 61.300 0.475 0.000 1.180 35 I CB 1.948 40.301 38.000 0.589 0.000 1.340 35 I HN 0.470 nan 8.210 nan 0.000 0.455 36 S N 5.456 121.304 115.700 0.247 0.000 2.595 36 S HA 0.680 5.150 4.470 -0.000 0.000 0.281 36 S C -2.892 171.425 174.600 -0.471 0.000 1.117 36 S CA -1.425 56.761 58.200 -0.023 0.000 0.873 36 S CB 2.283 65.477 63.200 -0.010 0.000 1.108 36 S HN 0.650 nan 8.310 nan 0.000 0.477 37 P HA 0.272 nan 4.420 nan 0.000 0.279 37 P C -1.050 176.061 177.300 -0.316 0.000 1.239 37 P CA -0.366 62.287 63.100 -0.745 0.000 0.789 37 P CB 0.445 31.738 31.700 -0.677 0.000 0.933 38 N N 1.852 120.409 118.700 -0.239 0.000 2.514 38 N HA 0.256 4.996 4.740 -0.000 0.000 0.299 38 N C 1.371 176.826 175.510 -0.092 0.000 1.292 38 N CA -0.498 52.466 53.050 -0.143 0.000 0.963 38 N CB -0.826 37.576 38.487 -0.142 0.000 1.124 38 N HN 0.287 nan 8.380 nan 0.000 0.580 39 A N -0.722 122.066 122.820 -0.053 0.000 2.024 39 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 39 A C 1.470 179.044 177.584 -0.017 0.000 1.164 39 A CA 1.281 53.301 52.037 -0.028 0.000 0.643 39 A CB -0.684 18.308 19.000 -0.013 0.000 0.806 39 A HN 0.682 nan 8.150 nan 0.000 0.451 40 K N -0.769 119.624 120.400 -0.012 0.000 2.476 40 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 40 K C -0.288 176.318 176.600 0.009 0.000 1.025 40 K CA 0.136 56.429 56.287 0.010 0.000 1.138 40 K CB 0.094 32.615 32.500 0.036 0.000 0.860 40 K HN 0.433 nan 8.250 nan 0.000 0.515 41 K N 0.984 121.372 120.400 -0.019 0.000 3.230 41 K HA -0.183 4.137 4.320 -0.000 0.000 0.285 41 K C -1.150 175.463 176.600 0.023 0.000 1.196 41 K CA 0.849 57.132 56.287 -0.008 0.000 0.838 41 K CB -1.381 31.141 32.500 0.036 0.000 1.262 41 K HN 0.376 nan 8.250 nan 0.000 0.492 42 E N 0.360 120.548 120.200 -0.020 0.000 2.166 42 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 42 E C -0.646 175.916 176.600 -0.062 0.000 0.941 42 E CA -0.830 55.592 56.400 0.037 0.000 0.784 42 E CB 0.744 30.480 29.700 0.061 0.000 1.115 42 E HN 0.030 nan 8.360 nan 0.000 0.399 43 Y N 2.306 122.625 120.300 0.031 0.000 2.336 43 Y HA 0.125 4.675 4.550 -0.000 0.000 0.331 43 Y C 0.794 176.695 175.900 0.003 0.000 1.211 43 Y CA 0.286 58.423 58.100 0.063 0.000 1.346 43 Y CB 0.833 39.392 38.460 0.166 0.000 1.271 43 Y HN 0.531 nan 8.280 nan 0.000 0.538 44 E N 2.005 122.268 120.200 0.105 0.000 2.429 44 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 44 E C -3.261 173.422 176.600 0.139 0.000 1.068 44 E CA -2.642 53.803 56.400 0.075 0.000 0.837 44 E CB 1.766 31.360 29.700 -0.177 0.000 1.357 44 E HN 0.132 nan 8.360 nan 0.000 0.455 45 P HA 0.036 nan 4.420 nan 0.000 0.268 45 P C -0.381 176.975 177.300 0.093 0.000 1.204 45 P CA 0.291 63.480 63.100 0.147 0.000 0.768 45 P CB 0.807 32.578 31.700 0.119 0.000 0.842 46 E N 1.501 121.761 120.200 0.100 0.000 2.367 46 E HA 0.087 4.437 4.350 -0.000 0.000 0.204 46 E C -0.344 176.289 176.600 0.056 0.000 0.840 46 E CA 0.144 56.578 56.400 0.056 0.000 1.051 46 E CB 0.546 30.268 29.700 0.037 0.000 1.051 46 E HN 0.509 nan 8.360 nan 0.000 0.509 47 S N -0.535 115.222 115.700 0.095 0.000 2.552 47 S HA 0.517 4.987 4.470 -0.000 0.000 0.272 47 S C -0.542 174.014 174.600 -0.072 0.000 1.150 47 S CA -0.517 57.728 58.200 0.076 0.000 0.849 47 S CB 1.664 64.998 63.200 0.224 0.000 1.113 47 S HN 0.136 nan 8.310 nan 0.000 0.458 48 T N -1.598 112.656 114.554 -0.500 0.000 2.843 48 T HA 0.966 5.316 4.350 -0.000 0.000 0.302 48 T C 0.055 173.861 174.700 -1.491 0.000 1.232 48 T CA -0.288 61.154 62.100 -1.098 0.000 1.009 48 T CB 1.194 69.746 68.868 -0.527 0.000 1.254 48 T HN 1.962 nan 8.240 nan 0.000 0.504 49 G N -0.276 107.331 108.800 -1.989 0.000 2.490 49 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 49 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 49 G C 0.018 174.471 174.900 -0.745 0.000 1.286 49 G CA -0.031 44.432 45.100 -1.062 0.000 0.825 49 G HN 1.473 nan 8.290 nan 0.000 0.479 50 S N -1.886 113.762 115.700 -0.086 0.000 2.604 50 S HA 0.403 4.873 4.470 -0.000 0.000 0.235 50 S C 0.819 175.613 174.600 0.322 0.000 1.043 50 S CA 0.880 59.128 58.200 0.080 0.000 0.997 50 S CB 0.591 63.803 63.200 0.021 0.000 0.956 50 S HN 1.088 nan 8.310 nan 0.000 0.535 51 S N 1.149 117.139 115.700 0.484 0.000 2.452 51 S HA 0.479 4.949 4.470 -0.000 0.000 0.284 51 S C 0.351 175.229 174.600 0.462 0.000 1.171 51 S CA -0.764 57.690 58.200 0.423 0.000 1.064 51 S CB 0.134 63.526 63.200 0.321 0.000 0.967 51 S HN 0.321 nan 8.310 nan 0.000 0.484 52 F N 5.565 125.643 119.950 0.214 0.000 2.171 52 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 52 F C 2.270 178.130 175.800 0.101 0.000 1.090 52 F CA 2.119 60.198 58.000 0.131 0.000 1.293 52 F CB -0.441 38.641 39.000 0.137 0.000 1.013 52 F HN 0.941 nan 8.300 nan 0.000 0.486 53 H N 0.101 119.201 119.070 0.049 0.000 2.319 53 H HA -0.153 4.403 4.556 0.000 0.000 0.299 53 H C 1.451 176.682 175.328 -0.162 0.000 1.092 53 H CA 2.146 58.147 56.048 -0.078 0.000 1.302 53 H CB -0.314 29.462 29.762 0.023 0.000 1.373 53 H HN 0.208 nan 8.280 nan 0.000 0.497 54 D N 0.074 120.512 120.400 0.065 0.000 2.178 54 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 54 D C 2.058 178.115 176.300 -0.405 0.000 0.974 54 D CA 0.435 54.417 54.000 -0.029 0.000 0.841 54 D CB -0.721 40.210 40.800 0.219 0.000 0.953 54 D HN 0.317 nan 8.370 nan 0.000 0.478 55 F N 1.748 121.123 119.950 -0.957 0.000 2.046 55 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 55 F C 1.901 177.171 175.800 -0.884 0.000 1.123 55 F CA 1.235 58.281 58.000 -1.591 0.000 1.199 55 F CB -0.615 37.451 39.000 -1.557 0.000 0.972 55 F HN -0.124 nan 8.300 nan 0.000 0.474 56 L N -0.138 120.570 121.223 -0.857 0.000 2.450 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.224 56 L C 1.645 178.206 176.870 -0.515 0.000 1.149 56 L CA 1.079 55.486 54.840 -0.723 0.000 0.816 56 L CB -0.717 40.948 42.059 -0.657 0.000 0.932 56 L HN 0.361 nan 8.230 nan 0.000 0.449 57 Q N -0.815 118.682 119.800 -0.506 0.000 2.247 57 Q HA 0.185 4.525 4.340 -0.000 0.000 0.211 57 Q C 1.378 177.162 176.000 -0.360 0.000 0.861 57 Q CA -0.082 55.498 55.803 -0.372 0.000 0.949 57 Q CB 0.672 29.228 28.738 -0.303 0.000 1.115 57 Q HN 0.493 nan 8.270 nan 0.000 0.507 58 L N 0.344 121.258 121.223 -0.516 0.000 2.628 58 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 58 L C -0.142 176.340 176.870 -0.647 0.000 1.137 58 L CA 0.081 54.624 54.840 -0.495 0.000 0.909 58 L CB -0.039 41.756 42.059 -0.440 0.000 1.137 58 L HN 0.139 nan 8.230 nan 0.000 0.470 59 F N 0.422 119.953 119.950 -0.698 0.000 2.389 59 F HA 0.162 4.689 4.527 -0.000 0.000 0.337 59 F C 0.966 176.385 175.800 -0.636 0.000 1.112 59 F CA -0.368 57.062 58.000 -0.950 0.000 1.192 59 F CB 0.661 38.447 39.000 -2.024 0.000 1.185 59 F HN -0.114 nan 8.300 nan 0.000 0.552 60 D N 2.448 122.735 120.400 -0.189 0.000 2.280 60 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 60 D C 0.671 177.199 176.300 0.379 0.000 1.129 60 D CA -0.038 53.997 54.000 0.058 0.000 0.848 60 D CB 1.047 41.875 40.800 0.047 0.000 1.107 60 D HN 0.669 nan 8.370 nan 0.000 0.471 61 E N 1.185 121.573 120.200 0.313 0.000 2.401 61 E HA -0.125 4.224 4.350 -0.000 0.000 0.199 61 E C 1.190 177.880 176.600 0.150 0.000 1.023 61 E CA 0.931 57.520 56.400 0.315 0.000 0.859 61 E CB 0.329 30.127 29.700 0.164 0.000 0.780 61 E HN 0.565 nan 8.360 nan 0.000 0.523 62 T N -2.546 112.086 114.554 0.130 0.000 3.054 62 T HA 0.197 4.546 4.350 -0.000 0.000 0.255 62 T C 0.334 175.069 174.700 0.058 0.000 1.035 62 T CA -0.386 61.747 62.100 0.056 0.000 0.941 62 T CB 0.328 69.216 68.868 0.034 0.000 1.026 62 T HN -0.151 nan 8.240 nan 0.000 0.533 63 K N 0.858 121.336 120.400 0.130 0.000 2.422 63 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 63 K C -1.339 175.366 176.600 0.174 0.000 0.933 63 K CA -0.937 55.420 56.287 0.118 0.000 0.798 63 K CB 3.061 35.618 32.500 0.096 0.000 1.238 63 K HN -0.109 nan 8.250 nan 0.000 0.428 64 V N 3.441 123.418 119.914 0.106 0.000 2.508 64 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 64 V C -0.119 176.075 176.094 0.167 0.000 1.041 64 V CA 0.202 62.534 62.300 0.054 0.000 1.016 64 V CB 0.710 32.586 31.823 0.089 0.000 0.984 64 V HN 0.710 nan 8.190 nan 0.000 0.478 65 Q N 3.581 123.435 119.800 0.089 0.000 2.605 65 Q HA 0.630 4.970 4.340 -0.000 0.000 0.296 65 Q C -1.923 173.899 176.000 -0.297 0.000 1.056 65 Q CA -0.843 55.042 55.803 0.137 0.000 0.778 65 Q CB 2.991 31.957 28.738 0.380 0.000 1.497 65 Q HN 0.671 nan 8.270 nan 0.000 0.443 66 Y N -0.885 119.732 120.300 0.528 0.000 2.373 66 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 66 Y C 0.180 176.496 175.900 0.693 0.000 0.979 66 Y CA -0.930 57.473 58.100 0.505 0.000 1.080 66 Y CB 2.351 41.011 38.460 0.333 0.000 1.190 66 Y HN 0.695 nan 8.280 nan 0.000 0.446 67 G N 2.432 111.756 108.800 0.873 0.000 2.416 67 G HA2 0.636 4.596 3.960 -0.000 0.000 0.329 67 G HA3 0.636 4.596 3.960 -0.000 0.000 0.329 67 G C -2.148 173.206 174.900 0.756 0.000 1.173 67 G CA -0.692 44.977 45.100 0.949 0.000 0.929 67 G HN 0.484 nan 8.290 nan 0.000 0.475 68 L N 1.565 123.007 121.223 0.364 0.000 2.381 68 L HA 0.882 5.222 4.340 -0.000 0.000 0.274 68 L C -0.287 176.491 176.870 -0.153 0.000 0.988 68 L CA -0.624 54.210 54.840 -0.010 0.000 0.824 68 L CB 1.840 43.517 42.059 -0.637 0.000 1.263 68 L HN 0.871 nan 8.230 nan 0.000 0.410 69 A N 4.916 127.683 122.820 -0.089 0.000 2.488 69 A HA 0.704 5.024 4.320 -0.000 0.000 0.298 69 A C -1.212 176.367 177.584 -0.008 0.000 1.044 69 A CA -0.730 51.213 52.037 -0.157 0.000 0.693 69 A CB 1.360 20.136 19.000 -0.373 0.000 1.272 69 A HN 0.711 nan 8.150 nan 0.000 0.402 70 R N 2.065 122.556 120.500 -0.016 0.000 2.265 70 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 70 R C -1.376 174.897 176.300 -0.045 0.000 1.006 70 R CA -0.108 55.985 56.100 -0.012 0.000 0.880 70 R CB 0.864 31.151 30.300 -0.022 0.000 1.077 70 R HN 0.530 nan 8.270 nan 0.000 0.454 71 V N 2.244 122.096 119.914 -0.104 0.000 3.040 71 V HA 0.300 4.420 4.120 -0.000 0.000 0.312 71 V C -0.391 175.615 176.094 -0.146 0.000 1.115 71 V CA -0.855 61.324 62.300 -0.202 0.000 0.998 71 V CB 2.474 33.992 31.823 -0.508 0.000 1.042 71 V HN 0.768 nan 8.190 nan 0.000 0.433 72 S N 4.083 119.706 115.700 -0.127 0.000 3.158 72 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 72 S C -1.937 172.608 174.600 -0.092 0.000 1.359 72 S CA -0.821 57.327 58.200 -0.087 0.000 0.974 72 S CB 0.062 63.232 63.200 -0.050 0.000 1.336 72 S HN 0.689 nan 8.310 nan 0.000 0.488 73 P HA 0.146 nan 4.420 nan 0.000 0.273 73 P C -2.586 174.684 177.300 -0.050 0.000 1.252 73 P CA -0.861 62.188 63.100 -0.086 0.000 0.809 73 P CB -0.658 30.991 31.700 -0.085 0.000 1.017 74 P HA 0.029 nan 4.420 nan 0.000 0.273 74 P C 1.066 178.355 177.300 -0.019 0.000 1.252 74 P CA 1.058 64.148 63.100 -0.016 0.000 0.809 74 P CB -0.448 31.249 31.700 -0.005 0.000 1.017 75 G N -0.568 108.225 108.800 -0.012 0.000 2.846 75 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.317 75 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.317 75 G C 0.043 174.933 174.900 -0.016 0.000 1.210 75 G CA 0.545 45.637 45.100 -0.013 0.000 0.972 75 G HN 0.923 nan 8.290 nan 0.000 0.567 76 S N 1.598 117.284 115.700 -0.022 0.000 2.565 76 S HA 0.510 4.980 4.470 -0.000 0.000 0.290 76 S C 0.406 174.988 174.600 -0.030 0.000 1.150 76 S CA 0.632 58.818 58.200 -0.024 0.000 1.058 76 S CB 1.915 65.100 63.200 -0.025 0.000 1.032 76 S HN 1.185 nan 8.310 nan 0.000 0.510 77 D N 1.074 121.458 120.400 -0.027 0.000 2.488 77 D HA 0.011 4.651 4.640 -0.000 0.000 0.260 77 D C 0.191 176.467 176.300 -0.039 0.000 1.273 77 D CA -0.263 53.719 54.000 -0.030 0.000 0.912 77 D CB -1.064 39.723 40.800 -0.022 0.000 0.982 77 D HN 0.256 nan 8.370 nan 0.000 0.492 78 V N 0.241 120.126 119.914 -0.049 0.000 2.924 78 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 78 V C 0.802 176.850 176.094 -0.077 0.000 1.073 78 V CA -0.257 62.006 62.300 -0.062 0.000 1.098 78 V CB 0.825 32.604 31.823 -0.074 0.000 1.000 78 V HN 0.165 nan 8.190 nan 0.000 0.484 79 E N 2.309 122.461 120.200 -0.080 0.000 2.151 79 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 79 E C -0.980 175.551 176.600 -0.115 0.000 0.936 79 E CA -0.771 55.580 56.400 -0.081 0.000 0.777 79 E CB 1.714 31.385 29.700 -0.048 0.000 1.108 79 E HN 0.426 nan 8.360 nan 0.000 0.401 80 K N 1.732 122.062 120.400 -0.116 0.000 2.281 80 K HA 0.515 4.835 4.320 -0.000 0.000 0.242 80 K C -0.814 175.864 176.600 0.130 0.000 0.971 80 K CA -0.689 55.526 56.287 -0.119 0.000 0.834 80 K CB 1.228 33.621 32.500 -0.178 0.000 1.181 80 K HN 0.345 nan 8.250 nan 0.000 0.435 81 I N 2.695 123.555 120.570 0.483 0.000 2.377 81 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 81 I C -0.247 176.054 176.117 0.306 0.000 0.987 81 I CA -0.660 60.821 61.300 0.303 0.000 1.185 81 I CB 1.120 39.254 38.000 0.223 0.000 1.341 81 I HN 0.587 nan 8.210 nan 0.000 0.455 82 I N 7.069 127.790 120.570 0.251 0.000 2.530 82 I HA 0.539 4.709 4.170 -0.000 0.000 0.297 82 I C -1.205 175.114 176.117 0.335 0.000 1.011 82 I CA -0.771 60.714 61.300 0.309 0.000 1.107 82 I CB 2.583 40.782 38.000 0.331 0.000 1.285 82 I HN 0.554 nan 8.210 nan 0.000 0.436 83 I N 7.969 128.734 120.570 0.326 0.000 2.509 83 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 83 I C -1.470 174.912 176.117 0.442 0.000 1.020 83 I CA -0.744 60.778 61.300 0.369 0.000 1.088 83 I CB 1.638 39.742 38.000 0.173 0.000 1.267 83 I HN 0.520 nan 8.210 nan 0.000 0.430 84 I N 6.554 127.430 120.570 0.510 0.000 2.436 84 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 84 I C 0.263 176.446 176.117 0.111 0.000 1.010 84 I CA -0.674 60.811 61.300 0.309 0.000 1.098 84 I CB 1.949 40.046 38.000 0.161 0.000 1.266 84 I HN 0.688 nan 8.210 nan 0.000 0.434 85 G N 6.350 114.941 108.800 -0.348 0.000 2.504 85 G HA2 0.174 4.134 3.960 -0.000 0.000 0.326 85 G HA3 0.174 4.134 3.960 -0.000 0.000 0.326 85 G C -1.070 173.654 174.900 -0.294 0.000 1.073 85 G CA -0.335 44.257 45.100 -0.847 0.000 1.030 85 G HN 0.687 nan 8.290 nan 0.000 0.448 86 W N 4.447 125.432 121.300 -0.524 0.000 2.311 86 W HA 0.461 5.121 4.660 0.000 0.000 0.317 86 W C -1.224 174.919 176.519 -0.627 0.000 1.065 86 W CA -1.269 55.717 57.345 -0.599 0.000 1.364 86 W CB 1.479 30.560 29.460 -0.632 0.000 1.233 86 W HN 0.355 nan 8.180 nan 0.000 0.409 87 C N 11.344 129.897 119.300 -1.245 0.000 2.816 87 C HA 0.382 4.842 4.460 -0.000 0.000 0.255 87 C C -1.792 172.553 174.990 -1.075 0.000 1.141 87 C CA -1.903 56.377 59.018 -1.230 0.000 1.554 87 C CB -0.257 26.374 27.740 -1.849 0.000 1.778 87 C HN 0.470 nan 8.230 nan 0.000 0.429 88 P HA 0.239 nan 4.420 nan 0.000 0.277 88 P C 0.279 177.311 177.300 -0.448 0.000 1.240 88 P CA 0.341 62.946 63.100 -0.825 0.000 0.798 88 P CB 1.114 32.416 31.700 -0.663 0.000 0.979 89 D N 0.645 120.843 120.400 -0.338 0.000 2.149 89 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 89 D C 1.658 177.867 176.300 -0.151 0.000 0.990 89 D CA 1.588 55.458 54.000 -0.217 0.000 0.839 89 D CB -0.506 40.192 40.800 -0.169 0.000 0.948 89 D HN 0.313 nan 8.370 nan 0.000 0.460 90 S N 0.127 115.750 115.700 -0.128 0.000 2.607 90 S HA 0.159 4.629 4.470 -0.000 0.000 0.224 90 S C 0.945 175.507 174.600 -0.063 0.000 0.969 90 S CA -0.029 58.127 58.200 -0.074 0.000 0.927 90 S CB 0.033 63.208 63.200 -0.042 0.000 0.772 90 S HN 0.329 nan 8.310 nan 0.000 0.533 91 A N 2.706 125.470 122.820 -0.094 0.000 2.425 91 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 91 A C -2.450 175.106 177.584 -0.046 0.000 1.077 91 A CA -1.305 50.694 52.037 -0.063 0.000 0.781 91 A CB -0.327 18.613 19.000 -0.099 0.000 1.020 91 A HN 0.100 nan 8.150 nan 0.000 0.494 92 P HA 0.026 nan 4.420 nan 0.000 0.266 92 P C 1.069 178.364 177.300 -0.008 0.000 1.195 92 P CA -0.295 62.800 63.100 -0.007 0.000 0.768 92 P CB 0.410 32.116 31.700 0.010 0.000 0.838 93 L N 5.066 126.283 121.223 -0.010 0.000 1.991 93 L HA -0.280 4.060 4.340 -0.000 0.000 0.221 93 L C 1.874 178.750 176.870 0.010 0.000 1.079 93 L CA 2.145 56.980 54.840 -0.007 0.000 0.778 93 L CB -0.872 41.184 42.059 -0.006 0.000 0.893 93 L HN 0.288 nan 8.230 nan 0.000 0.437 94 K N -1.146 119.266 120.400 0.021 0.000 2.097 94 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 94 K C 1.943 178.578 176.600 0.059 0.000 1.049 94 K CA 1.850 58.158 56.287 0.035 0.000 0.933 94 K CB -0.491 32.030 32.500 0.034 0.000 0.717 94 K HN 0.729 nan 8.250 nan 0.000 0.442 95 T N -0.988 113.605 114.554 0.065 0.000 2.904 95 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 95 T C 1.937 176.708 174.700 0.117 0.000 1.059 95 T CA 0.580 62.745 62.100 0.107 0.000 1.137 95 T CB -0.076 68.861 68.868 0.114 0.000 0.879 95 T HN 0.138 nan 8.240 nan 0.000 0.467 96 R N 1.102 121.635 120.500 0.054 0.000 2.092 96 R HA 0.218 4.558 4.340 -0.000 0.000 0.231 96 R C 2.850 179.208 176.300 0.097 0.000 1.119 96 R CA 1.134 57.252 56.100 0.030 0.000 0.970 96 R CB -0.546 29.719 30.300 -0.057 0.000 0.864 96 R HN 0.528 nan 8.270 nan 0.000 0.440 97 A N 0.123 122.987 122.820 0.074 0.000 2.119 97 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 97 A C 1.742 179.385 177.584 0.098 0.000 1.153 97 A CA 1.168 53.249 52.037 0.074 0.000 0.692 97 A CB 0.070 19.097 19.000 0.045 0.000 0.799 97 A HN 0.166 nan 8.150 nan 0.000 0.458 98 S N -1.586 114.190 115.700 0.126 0.000 2.524 98 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 98 S C 1.176 175.880 174.600 0.172 0.000 0.986 98 S CA -0.160 58.113 58.200 0.122 0.000 0.911 98 S CB -0.354 62.912 63.200 0.110 0.000 0.805 98 S HN 0.597 nan 8.310 nan 0.000 0.501 99 F N 3.725 123.722 119.950 0.078 0.000 2.065 99 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 99 F C 2.341 178.244 175.800 0.172 0.000 1.112 99 F CA 1.458 59.528 58.000 0.115 0.000 1.212 99 F CB -0.852 38.168 39.000 0.033 0.000 0.975 99 F HN 0.228 nan 8.300 nan 0.000 0.476 100 A N 0.395 123.187 122.820 -0.048 0.000 1.892 100 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 100 A C 2.444 179.958 177.584 -0.118 0.000 1.188 100 A CA 2.430 54.389 52.037 -0.130 0.000 0.631 100 A CB -1.689 17.324 19.000 0.022 0.000 0.822 100 A HN 0.592 nan 8.150 nan 0.000 0.447 101 A N -0.171 122.619 122.820 -0.051 0.000 1.898 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 101 A C 1.939 179.480 177.584 -0.072 0.000 1.181 101 A CA 1.717 53.724 52.037 -0.051 0.000 0.620 101 A CB -0.583 18.405 19.000 -0.020 0.000 0.819 101 A HN 0.547 nan 8.150 nan 0.000 0.442 102 N N -0.987 117.683 118.700 -0.051 0.000 2.188 102 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 102 N C 1.391 176.801 175.510 -0.167 0.000 1.018 102 N CA 1.136 54.138 53.050 -0.080 0.000 0.858 102 N CB -0.493 38.009 38.487 0.025 0.000 0.989 102 N HN 0.468 nan 8.380 nan 0.000 0.426 103 F N 2.030 121.765 119.950 -0.359 0.000 2.163 103 F HA 0.089 4.616 4.527 -0.000 0.000 0.297 103 F C 2.183 177.796 175.800 -0.313 0.000 1.094 103 F CA 0.648 58.421 58.000 -0.378 0.000 1.290 103 F CB -0.830 37.819 39.000 -0.584 0.000 1.017 103 F HN -0.008 nan 8.300 nan 0.000 0.483 104 A N 0.500 123.176 122.820 -0.239 0.000 1.908 104 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 104 A C 2.500 179.956 177.584 -0.214 0.000 1.181 104 A CA 2.197 54.073 52.037 -0.269 0.000 0.627 104 A CB -1.543 17.359 19.000 -0.164 0.000 0.818 104 A HN 0.450 nan 8.150 nan 0.000 0.445 105 A N -0.770 121.953 122.820 -0.162 0.000 1.902 105 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 105 A C 2.240 179.715 177.584 -0.182 0.000 1.181 105 A CA 1.821 53.794 52.037 -0.108 0.000 0.623 105 A CB -0.894 18.084 19.000 -0.037 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.443 106 V N -0.309 119.412 119.914 -0.321 0.000 2.358 106 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 106 V C 3.023 178.890 176.094 -0.379 0.000 1.047 106 V CA 1.814 63.794 62.300 -0.535 0.000 1.035 106 V CB -1.046 30.322 31.823 -0.758 0.000 0.658 106 V HN 0.612 nan 8.190 nan 0.000 0.452 107 A N 0.317 122.960 122.820 -0.295 0.000 1.930 107 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 107 A C 2.010 179.615 177.584 0.035 0.000 1.175 107 A CA 1.885 53.814 52.037 -0.179 0.000 0.627 107 A CB -0.446 18.283 19.000 -0.450 0.000 0.815 107 A HN 0.608 nan 8.150 nan 0.000 0.443 108 N N -0.164 118.491 118.700 -0.074 0.000 2.409 108 N HA -0.019 4.721 4.740 -0.000 0.000 0.174 108 N C 0.486 175.952 175.510 -0.073 0.000 1.037 108 N CA 0.865 53.890 53.050 -0.042 0.000 0.898 108 N CB -0.092 38.364 38.487 -0.053 0.000 1.010 108 N HN 0.513 nan 8.380 nan 0.000 0.445 109 N N -0.325 118.288 118.700 -0.145 0.000 2.166 109 N HA 0.098 4.838 4.740 -0.000 0.000 0.213 109 N C 0.994 176.286 175.510 -0.362 0.000 1.222 109 N CA -0.027 52.920 53.050 -0.172 0.000 0.900 109 N CB 1.155 39.604 38.487 -0.063 0.000 1.055 109 N HN 0.111 nan 8.380 nan 0.000 0.515 110 L N -0.906 120.008 121.223 -0.516 0.000 2.862 110 L HA 0.452 4.792 4.340 -0.000 0.000 0.169 110 L C -0.031 176.493 176.870 -0.577 0.000 1.164 110 L CA 0.641 55.038 54.840 -0.738 0.000 0.858 110 L CB -0.149 41.176 42.059 -1.223 0.000 1.329 110 L HN -0.123 nan 8.230 nan 0.000 0.514 111 F N 2.413 122.104 119.950 -0.431 0.000 2.833 111 F HA 0.213 4.740 4.527 0.000 0.000 0.327 111 F C 0.377 176.251 175.800 0.123 0.000 1.184 111 F CA -0.736 57.152 58.000 -0.187 0.000 1.328 111 F CB -0.324 38.706 39.000 0.050 0.000 1.440 111 F HN 0.000 nan 8.300 nan 0.000 0.569 112 K N 0.182 120.704 120.400 0.202 0.000 2.355 112 K HA 0.264 4.584 4.320 -0.000 0.000 0.270 112 K C 1.105 177.841 176.600 0.227 0.000 1.003 112 K CA 0.655 57.063 56.287 0.201 0.000 0.957 112 K CB 0.724 33.282 32.500 0.097 0.000 0.939 112 K HN 0.567 nan 8.250 nan 0.000 0.482 113 G N 1.416 110.206 108.800 -0.017 0.000 2.159 113 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.227 113 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.227 113 G C -0.187 174.538 174.900 -0.291 0.000 0.986 113 G CA 0.311 45.322 45.100 -0.149 0.000 0.651 113 G HN 0.686 nan 8.290 nan 0.000 0.523 114 Y N -0.696 119.541 120.300 -0.106 0.000 2.379 114 Y HA 0.655 5.205 4.550 -0.000 0.000 0.337 114 Y C 1.121 176.883 175.900 -0.229 0.000 1.238 114 Y CA 0.073 58.110 58.100 -0.104 0.000 1.405 114 Y CB 0.500 39.003 38.460 0.071 0.000 1.310 114 Y HN 0.142 nan 8.280 nan 0.000 0.569 115 H N 0.981 120.167 119.070 0.194 0.000 2.604 115 H HA 0.403 4.959 4.556 0.000 0.000 0.273 115 H C -0.604 174.848 175.328 0.208 0.000 0.971 115 H CA 0.475 56.584 56.048 0.101 0.000 1.249 115 H CB 0.707 30.507 29.762 0.063 0.000 1.449 115 H HN 0.436 nan 8.280 nan 0.000 0.512 116 V N 1.055 121.223 119.914 0.424 0.000 2.709 116 V HA 0.253 4.373 4.120 -0.000 0.000 0.308 116 V C -0.747 175.549 176.094 0.338 0.000 1.062 116 V CA -0.979 61.524 62.300 0.338 0.000 0.901 116 V CB 2.505 34.477 31.823 0.247 0.000 1.003 116 V HN 0.218 nan 8.190 nan 0.000 0.425 117 Q N 2.515 122.466 119.800 0.252 0.000 2.333 117 Q HA 0.786 5.126 4.340 -0.000 0.000 0.267 117 Q C -1.970 174.163 176.000 0.222 0.000 1.012 117 Q CA -0.446 55.443 55.803 0.144 0.000 0.824 117 Q CB 2.348 31.073 28.738 -0.021 0.000 1.290 117 Q HN 0.598 nan 8.270 nan 0.000 0.449 118 V N 2.771 122.865 119.914 0.299 0.000 2.638 118 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 118 V C -0.577 175.680 176.094 0.272 0.000 1.052 118 V CA -0.638 61.810 62.300 0.247 0.000 0.885 118 V CB 2.234 34.167 31.823 0.184 0.000 0.999 118 V HN 0.824 nan 8.190 nan 0.000 0.424 119 T N 4.560 119.253 114.554 0.232 0.000 2.749 119 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 119 T C -0.037 174.670 174.700 0.011 0.000 0.970 119 T CA -0.148 62.069 62.100 0.195 0.000 0.980 119 T CB 1.222 70.262 68.868 0.287 0.000 0.924 119 T HN 0.940 nan 8.240 nan 0.000 0.456 120 A N 3.130 125.872 122.820 -0.130 0.000 2.371 120 A HA 0.673 4.993 4.320 -0.000 0.000 0.311 120 A C 0.907 178.189 177.584 -0.503 0.000 1.068 120 A CA -0.820 51.090 52.037 -0.212 0.000 0.744 120 A CB 1.422 20.362 19.000 -0.100 0.000 1.239 120 A HN 0.844 nan 8.150 nan 0.000 0.435 121 R N 0.540 120.745 120.500 -0.491 0.000 2.191 121 R HA 0.149 4.489 4.340 -0.000 0.000 0.196 121 R C -0.576 175.243 176.300 -0.802 0.000 0.991 121 R CA 1.482 57.180 56.100 -0.671 0.000 1.075 121 R CB 0.276 30.333 30.300 -0.405 0.000 1.040 121 R HN 0.887 nan 8.270 nan 0.000 0.526 122 D N -1.826 118.318 120.400 -0.426 0.000 2.626 122 D HA 0.034 4.674 4.640 -0.000 0.000 0.278 122 D C 0.109 176.481 176.300 0.121 0.000 1.211 122 D CA -0.710 53.201 54.000 -0.149 0.000 0.903 122 D CB 0.796 41.529 40.800 -0.112 0.000 1.408 122 D HN -0.159 nan 8.370 nan 0.000 0.454 123 E N -0.461 119.846 120.200 0.178 0.000 2.219 123 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 123 E C 0.676 177.273 176.600 -0.004 0.000 0.998 123 E CA 1.698 58.135 56.400 0.062 0.000 0.818 123 E CB -0.220 29.482 29.700 0.003 0.000 0.741 123 E HN 0.444 nan 8.360 nan 0.000 0.477 124 D N 0.300 120.694 120.400 -0.010 0.000 2.263 124 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 124 D C 0.824 177.109 176.300 -0.025 0.000 0.971 124 D CA 0.926 54.912 54.000 -0.024 0.000 0.867 124 D CB -0.173 40.610 40.800 -0.028 0.000 0.929 124 D HN 0.312 nan 8.370 nan 0.000 0.492 125 D N -0.039 120.344 120.400 -0.028 0.000 2.355 125 D HA 0.018 4.658 4.640 -0.000 0.000 0.218 125 D C 0.855 177.137 176.300 -0.030 0.000 1.004 125 D CA 0.240 54.221 54.000 -0.031 0.000 0.880 125 D CB 0.468 41.232 40.800 -0.060 0.000 0.911 125 D HN 0.340 nan 8.370 nan 0.000 0.528 126 L N -1.037 120.154 121.223 -0.053 0.000 2.678 126 L HA 0.484 4.824 4.340 -0.000 0.000 0.250 126 L C -0.935 175.867 176.870 -0.114 0.000 1.455 126 L CA -0.724 54.055 54.840 -0.102 0.000 0.823 126 L CB 0.900 42.828 42.059 -0.219 0.000 1.107 126 L HN -0.406 nan 8.230 nan 0.000 0.514 127 D N 1.955 122.324 120.400 -0.051 0.000 2.316 127 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 127 D C 0.918 177.217 176.300 -0.002 0.000 1.171 127 D CA 0.097 54.073 54.000 -0.040 0.000 0.856 127 D CB 2.519 43.315 40.800 -0.008 0.000 1.090 127 D HN 0.567 nan 8.370 nan 0.000 0.476 128 E N 3.501 123.682 120.200 -0.031 0.000 2.068 128 E HA -0.335 4.015 4.350 -0.000 0.000 0.207 128 E C 1.623 178.322 176.600 0.165 0.000 1.032 128 E CA 1.803 58.245 56.400 0.071 0.000 0.839 128 E CB 0.149 29.887 29.700 0.063 0.000 0.758 128 E HN 0.498 nan 8.360 nan 0.000 0.457 129 N N 0.639 119.404 118.700 0.108 0.000 2.061 129 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 129 N C 1.607 177.175 175.510 0.096 0.000 1.030 129 N CA 2.122 55.231 53.050 0.099 0.000 0.856 129 N CB -0.729 37.799 38.487 0.067 0.000 1.023 129 N HN 0.387 nan 8.380 nan 0.000 0.424 130 E N 0.541 120.790 120.200 0.081 0.000 2.051 130 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 130 E C 2.301 178.965 176.600 0.107 0.000 0.991 130 E CA 0.985 57.431 56.400 0.076 0.000 0.799 130 E CB -0.067 29.665 29.700 0.054 0.000 0.748 130 E HN 0.357 nan 8.360 nan 0.000 0.449 131 L N 0.520 121.835 121.223 0.153 0.000 2.072 131 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 131 L C 2.475 179.472 176.870 0.210 0.000 1.079 131 L CA 0.755 55.727 54.840 0.220 0.000 0.752 131 L CB -0.430 41.833 42.059 0.339 0.000 0.906 131 L HN 0.183 nan 8.230 nan 0.000 0.436 132 L N -0.830 120.532 121.223 0.231 0.000 2.187 132 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 132 L C 2.612 179.519 176.870 0.062 0.000 1.100 132 L CA 0.951 55.856 54.840 0.108 0.000 0.765 132 L CB -0.298 41.839 42.059 0.130 0.000 0.904 132 L HN 0.339 nan 8.230 nan 0.000 0.437 133 M N 0.257 119.905 119.600 0.080 0.000 2.059 133 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 133 M C 2.189 178.521 176.300 0.053 0.000 1.072 133 M CA 1.948 57.282 55.300 0.057 0.000 1.117 133 M CB -0.171 32.464 32.600 0.059 0.000 1.320 133 M HN -0.068 nan 8.290 nan 0.000 0.408 134 K N 0.027 120.470 120.400 0.072 0.000 2.032 134 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 134 K C 0.942 177.581 176.600 0.065 0.000 1.048 134 K CA 1.149 57.481 56.287 0.076 0.000 0.927 134 K CB -0.770 31.791 32.500 0.102 0.000 0.712 134 K HN 0.362 nan 8.250 nan 0.000 0.441 135 I N 0.000 120.604 120.570 0.057 0.000 2.984 135 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 135 I CA 0.000 61.309 61.300 0.015 0.000 1.566 135 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 135 I HN 0.000 nan 8.210 nan 0.000 0.494