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_9 DATA FIRST_RESID 2 DATA SEQUENCE ALEPIDYTTH SREIDAEYLK IVRGSDPDTT WLIISPNAKK EYEPESTGSS DATA SEQUENCE FHDFLQLFDE TKVQYGLARV SPPGSDVEKI IIIGWCPDSA PLKTRASFAA DATA SEQUENCE NFAAVANNLF KGYHVQVTAR DEDDLDENEL LMKISNA 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 0.000 177.596 177.584 0.020 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 L N 2.566 123.800 121.223 0.018 0.000 2.530 3 L HA 0.225 4.565 4.340 0.000 0.000 0.273 3 L C 0.401 177.284 176.870 0.023 0.000 1.141 3 L CA 1.026 55.880 54.840 0.022 0.000 0.905 3 L CB 0.138 42.205 42.059 0.013 0.000 1.202 3 L HN 0.523 nan 8.230 nan 0.000 0.473 4 E N 8.047 128.269 120.200 0.037 0.000 1.932 4 E HA 0.249 4.599 4.350 0.000 0.000 0.259 4 E C -2.032 174.594 176.600 0.044 0.000 1.099 4 E CA -1.778 54.647 56.400 0.042 0.000 0.970 4 E CB 0.426 30.162 29.700 0.060 0.000 1.143 4 E HN 0.441 nan 8.360 nan 0.000 0.441 5 P HA -0.131 nan 4.420 nan 0.000 0.263 5 P C 0.109 177.397 177.300 -0.019 0.000 1.175 5 P CA 0.352 63.441 63.100 -0.018 0.000 0.761 5 P CB 0.727 32.397 31.700 -0.050 0.000 0.794 6 I N 1.945 122.486 120.570 -0.047 0.000 2.634 6 I HA 0.049 4.219 4.170 0.000 0.000 0.284 6 I C 0.180 176.185 176.117 -0.187 0.000 1.124 6 I CA 0.046 61.312 61.300 -0.056 0.000 1.417 6 I CB 0.465 38.382 38.000 -0.138 0.000 1.396 6 I HN 0.231 nan 8.210 nan 0.000 0.571 7 D N 6.577 126.953 120.400 -0.041 0.000 2.472 7 D HA 0.152 4.792 4.640 0.000 0.000 0.234 7 D C -0.472 175.825 176.300 -0.004 0.000 1.088 7 D CA -0.320 53.608 54.000 -0.120 0.000 0.882 7 D CB 0.401 41.194 40.800 -0.012 0.000 1.037 7 D HN 0.423 nan 8.370 nan 0.000 0.520 8 Y N 1.042 121.325 120.300 -0.028 0.000 2.584 8 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 8 Y C 1.479 177.367 175.900 -0.020 0.000 1.177 8 Y CA -0.035 58.052 58.100 -0.021 0.000 1.216 8 Y CB -0.353 38.002 38.460 -0.176 0.000 1.172 8 Y HN 0.201 nan 8.280 nan 0.000 0.529 9 T N -5.234 109.311 114.554 -0.014 0.000 3.023 9 T HA -0.000 4.350 4.350 0.000 0.000 0.249 9 T C 1.548 176.224 174.700 -0.040 0.000 1.050 9 T CA 0.974 63.076 62.100 0.003 0.000 1.088 9 T CB -0.666 68.155 68.868 -0.080 0.000 0.946 9 T HN 0.179 nan 8.240 nan 0.000 0.480 10 T N 1.593 116.068 114.554 -0.131 0.000 2.737 10 T HA -0.107 4.243 4.350 0.000 0.000 0.269 10 T C 0.705 175.168 174.700 -0.396 0.000 1.040 10 T CA 1.292 63.211 62.100 -0.302 0.000 1.142 10 T CB -0.341 68.246 68.868 -0.468 0.000 0.861 10 T HN 0.550 nan 8.240 nan 0.000 0.456 11 H N -0.094 119.029 119.070 0.089 0.000 2.528 11 H HA 0.456 5.013 4.556 0.000 0.000 0.256 11 H C 1.565 176.960 175.328 0.111 0.000 1.204 11 H CA -0.425 55.680 56.048 0.095 0.000 0.955 11 H CB 0.182 30.008 29.762 0.107 0.000 1.817 11 H HN 0.170 nan 8.280 nan 0.000 0.579 12 S N 0.824 116.618 115.700 0.157 0.000 2.370 12 S HA -0.211 4.259 4.470 0.000 0.000 0.226 12 S C 2.294 176.981 174.600 0.145 0.000 1.033 12 S CA 1.482 59.769 58.200 0.145 0.000 1.011 12 S CB 0.228 63.489 63.200 0.101 0.000 0.852 12 S HN 0.541 nan 8.310 nan 0.000 0.457 13 R N 0.382 120.961 120.500 0.132 0.000 2.080 13 R HA -0.138 4.202 4.340 0.000 0.000 0.236 13 R C 2.057 178.431 176.300 0.123 0.000 1.137 13 R CA 2.093 58.262 56.100 0.115 0.000 0.943 13 R CB -0.322 30.036 30.300 0.097 0.000 0.846 13 R HN 0.382 nan 8.270 nan 0.000 0.431 14 E N 0.353 120.636 120.200 0.138 0.000 2.072 14 E HA -0.115 4.235 4.350 0.000 0.000 0.191 14 E C 1.924 178.614 176.600 0.151 0.000 0.985 14 E CA 1.375 57.847 56.400 0.120 0.000 0.801 14 E CB -0.106 29.653 29.700 0.099 0.000 0.750 14 E HN 0.425 nan 8.360 nan 0.000 0.452 15 I N 1.135 121.823 120.570 0.196 0.000 2.163 15 I HA -0.235 3.935 4.170 0.000 0.000 0.240 15 I C 1.489 177.769 176.117 0.271 0.000 1.081 15 I CA 1.160 62.608 61.300 0.246 0.000 1.353 15 I CB -0.276 37.877 38.000 0.255 0.000 1.054 15 I HN 0.044 nan 8.210 nan 0.000 0.407 16 D N 1.257 121.796 120.400 0.231 0.000 2.149 16 D HA -0.153 4.487 4.640 0.000 0.000 0.198 16 D C 2.218 178.666 176.300 0.247 0.000 0.990 16 D CA 1.513 55.677 54.000 0.274 0.000 0.839 16 D CB -0.209 40.710 40.800 0.197 0.000 0.948 16 D HN 0.348 nan 8.370 nan 0.000 0.460 17 A N 1.445 124.362 122.820 0.161 0.000 1.858 17 A HA -0.201 4.119 4.320 0.000 0.000 0.216 17 A C 2.072 179.705 177.584 0.082 0.000 1.190 17 A CA 1.426 53.523 52.037 0.100 0.000 0.617 17 A CB -0.354 18.690 19.000 0.072 0.000 0.827 17 A HN 0.034 nan 8.150 nan 0.000 0.443 18 E N -1.013 119.248 120.200 0.102 0.000 2.077 18 E HA -0.203 4.147 4.350 0.000 0.000 0.193 18 E C 1.831 178.471 176.600 0.068 0.000 0.989 18 E CA 1.554 57.991 56.400 0.061 0.000 0.800 18 E CB -0.746 29.000 29.700 0.077 0.000 0.746 18 E HN 0.804 nan 8.360 nan 0.000 0.452 19 Y N 1.525 121.854 120.300 0.048 0.000 2.165 19 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 19 Y C 2.149 178.054 175.900 0.009 0.000 1.155 19 Y CA 1.406 59.522 58.100 0.027 0.000 1.164 19 Y CB -0.426 38.129 38.460 0.157 0.000 0.978 19 Y HN -0.054 nan 8.280 nan 0.000 0.513 20 L N -0.038 121.066 121.223 -0.199 0.000 2.093 20 L HA -0.202 4.138 4.340 0.000 0.000 0.208 20 L C 2.493 179.232 176.870 -0.218 0.000 1.085 20 L CA 1.475 56.143 54.840 -0.287 0.000 0.755 20 L CB -0.509 41.504 42.059 -0.076 0.000 0.904 20 L HN 0.168 nan 8.230 nan 0.000 0.435 21 K N 0.313 120.635 120.400 -0.131 0.000 2.044 21 K HA -0.202 4.118 4.320 0.000 0.000 0.210 21 K C 2.018 178.536 176.600 -0.136 0.000 1.049 21 K CA 1.529 57.751 56.287 -0.109 0.000 0.927 21 K CB -0.226 32.224 32.500 -0.084 0.000 0.713 21 K HN 0.251 nan 8.250 nan 0.000 0.443 22 I N 0.755 121.225 120.570 -0.167 0.000 2.133 22 I HA -0.248 3.922 4.170 0.000 0.000 0.238 22 I C 2.385 178.397 176.117 -0.176 0.000 1.074 22 I CA 1.124 62.329 61.300 -0.159 0.000 1.342 22 I CB -0.483 37.426 38.000 -0.152 0.000 1.053 22 I HN 0.025 nan 8.210 nan 0.000 0.404 23 V N -0.975 118.761 119.914 -0.297 0.000 2.594 23 V HA -0.179 3.941 4.120 0.000 0.000 0.253 23 V C 2.256 178.254 176.094 -0.159 0.000 1.069 23 V CA 1.492 63.644 62.300 -0.247 0.000 1.082 23 V CB -0.920 30.654 31.823 -0.415 0.000 0.680 23 V HN 0.341 nan 8.190 nan 0.000 0.469 24 R N 0.904 121.304 120.500 -0.165 0.000 2.246 24 R HA 0.299 4.639 4.340 0.000 0.000 0.199 24 R C 1.655 177.910 176.300 -0.075 0.000 0.984 24 R CA 0.579 56.617 56.100 -0.102 0.000 1.015 24 R CB -0.150 30.092 30.300 -0.096 0.000 0.930 24 R HN 0.717 nan 8.270 nan 0.000 0.475 25 G N 1.585 110.336 108.800 -0.082 0.000 2.323 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 25 G C 0.571 175.438 174.900 -0.054 0.000 1.040 25 G CA 0.695 45.758 45.100 -0.061 0.000 0.942 25 G HN 0.468 nan 8.290 nan 0.000 0.506 26 S N -1.758 113.905 115.700 -0.060 0.000 2.575 26 S HA 0.372 4.842 4.470 0.000 0.000 0.215 26 S C 0.381 174.953 174.600 -0.047 0.000 0.966 26 S CA 0.653 58.824 58.200 -0.049 0.000 0.911 26 S CB 0.779 63.950 63.200 -0.049 0.000 0.780 26 S HN 0.571 nan 8.310 nan 0.000 0.514 27 D N 1.278 121.645 120.400 -0.055 0.000 2.365 27 D HA 0.320 4.960 4.640 0.000 0.000 0.235 27 D C -2.129 174.135 176.300 -0.060 0.000 1.368 27 D CA -1.797 52.169 54.000 -0.056 0.000 1.001 27 D CB 1.888 42.650 40.800 -0.063 0.000 1.364 27 D HN -0.118 nan 8.370 nan 0.000 0.577 28 P HA -0.117 nan 4.420 nan 0.000 0.222 28 P C 0.308 177.577 177.300 -0.051 0.000 1.142 28 P CA 0.826 63.901 63.100 -0.040 0.000 0.788 28 P CB 0.576 32.259 31.700 -0.028 0.000 0.767 29 D N -0.712 119.647 120.400 -0.069 0.000 2.323 29 D HA 0.008 4.648 4.640 0.000 0.000 0.209 29 D C 0.293 176.499 176.300 -0.157 0.000 0.973 29 D CA 0.968 54.913 54.000 -0.092 0.000 0.874 29 D CB -0.067 40.683 40.800 -0.083 0.000 0.930 29 D HN 0.163 nan 8.370 nan 0.000 0.521 30 T N -0.196 114.264 114.554 -0.156 0.000 2.977 30 T HA 0.260 4.610 4.350 0.000 0.000 0.346 30 T C 0.912 175.505 174.700 -0.179 0.000 1.140 30 T CA -0.436 61.531 62.100 -0.223 0.000 1.040 30 T CB 1.288 70.046 68.868 -0.183 0.000 1.046 30 T HN 0.002 nan 8.240 nan 0.000 0.494 31 T N -1.540 112.900 114.554 -0.189 0.000 3.040 31 T HA 0.251 4.601 4.350 0.000 0.000 0.266 31 T C 0.338 175.031 174.700 -0.011 0.000 1.005 31 T CA -0.616 61.442 62.100 -0.071 0.000 0.906 31 T CB 0.302 69.178 68.868 0.014 0.000 1.082 31 T HN 0.748 nan 8.240 nan 0.000 0.531 32 W N 0.427 121.620 121.300 -0.178 0.000 3.118 32 W HA 0.780 5.440 4.660 -0.000 0.000 0.328 32 W C -2.678 173.730 176.519 -0.185 0.000 1.239 32 W CA -1.695 55.451 57.345 -0.331 0.000 1.176 32 W CB 1.212 30.288 29.460 -0.639 0.000 1.433 32 W HN 0.065 nan 8.180 nan 0.000 0.562 33 L N 2.651 124.072 121.223 0.328 0.000 2.472 33 L HA 0.713 5.053 4.340 0.000 0.000 0.260 33 L C -1.842 175.339 176.870 0.518 0.000 0.963 33 L CA -0.875 54.166 54.840 0.334 0.000 0.829 33 L CB 2.156 44.286 42.059 0.120 0.000 1.348 33 L HN 0.495 nan 8.230 nan 0.000 0.408 34 I N 5.814 126.671 120.570 0.479 0.000 2.447 34 I HA 0.465 4.635 4.170 0.000 0.000 0.287 34 I C -0.463 175.870 176.117 0.360 0.000 1.023 34 I CA -0.677 60.848 61.300 0.374 0.000 1.083 34 I CB 1.809 39.834 38.000 0.042 0.000 1.245 34 I HN 0.635 nan 8.210 nan 0.000 0.434 35 I N 2.510 123.379 120.570 0.499 0.000 2.437 35 I HA 0.732 4.902 4.170 0.000 0.000 0.298 35 I C -0.264 176.160 176.117 0.513 0.000 0.984 35 I CA -0.165 61.438 61.300 0.504 0.000 1.214 35 I CB 1.939 40.309 38.000 0.618 0.000 1.365 35 I HN 0.441 nan 8.210 nan 0.000 0.469 36 S N 5.343 121.207 115.700 0.273 0.000 2.595 36 S HA 0.668 5.138 4.470 0.000 0.000 0.281 36 S C -2.857 171.479 174.600 -0.441 0.000 1.117 36 S CA -1.433 56.758 58.200 -0.014 0.000 0.873 36 S CB 2.233 65.444 63.200 0.017 0.000 1.108 36 S HN 0.646 nan 8.310 nan 0.000 0.477 37 P HA 0.262 nan 4.420 nan 0.000 0.280 37 P C -1.079 176.087 177.300 -0.223 0.000 1.244 37 P CA -0.386 62.317 63.100 -0.661 0.000 0.784 37 P CB 0.384 31.718 31.700 -0.611 0.000 0.913 38 N N 1.846 120.485 118.700 -0.103 0.000 2.418 38 N HA 0.250 4.990 4.740 0.000 0.000 0.283 38 N C 1.420 176.921 175.510 -0.014 0.000 1.267 38 N CA -0.492 52.537 53.050 -0.035 0.000 0.975 38 N CB -0.772 37.720 38.487 0.008 0.000 1.167 38 N HN 0.296 nan 8.380 nan 0.000 0.581 39 A N -0.378 122.444 122.820 0.002 0.000 1.948 39 A HA -0.208 4.112 4.320 0.000 0.000 0.220 39 A C 1.395 178.992 177.584 0.021 0.000 1.177 39 A CA 1.504 53.547 52.037 0.010 0.000 0.636 39 A CB -0.759 18.249 19.000 0.012 0.000 0.815 39 A HN 0.709 nan 8.150 nan 0.000 0.449 40 K N -0.600 119.822 120.400 0.037 0.000 2.551 40 K HA 0.153 4.473 4.320 0.000 0.000 0.204 40 K C -0.301 176.330 176.600 0.050 0.000 1.033 40 K CA 0.115 56.429 56.287 0.045 0.000 1.187 40 K CB 0.023 32.558 32.500 0.058 0.000 0.900 40 K HN 0.465 nan 8.250 nan 0.000 0.499 41 K N 0.842 121.266 120.400 0.040 0.000 3.088 41 K HA -0.209 4.111 4.320 0.000 0.000 0.273 41 K C -1.056 175.607 176.600 0.104 0.000 1.111 41 K CA 0.960 57.280 56.287 0.055 0.000 0.803 41 K CB -1.347 31.197 32.500 0.075 0.000 1.226 41 K HN 0.415 nan 8.250 nan 0.000 0.485 42 E N 0.466 120.729 120.200 0.105 0.000 2.156 42 E HA 0.222 4.572 4.350 0.000 0.000 0.279 42 E C -0.658 176.082 176.600 0.232 0.000 0.965 42 E CA -0.779 55.735 56.400 0.190 0.000 0.789 42 E CB 0.642 30.459 29.700 0.195 0.000 1.098 42 E HN 0.031 nan 8.360 nan 0.000 0.397 43 Y N 2.604 123.031 120.300 0.212 0.000 2.359 43 Y HA 0.078 4.628 4.550 0.000 0.000 0.330 43 Y C 0.797 176.865 175.900 0.280 0.000 1.143 43 Y CA 0.276 58.520 58.100 0.241 0.000 1.318 43 Y CB 0.692 39.302 38.460 0.249 0.000 1.234 43 Y HN 0.506 nan 8.280 nan 0.000 0.522 44 E N 2.947 123.323 120.200 0.294 0.000 2.445 44 E HA 0.492 4.842 4.350 0.000 0.000 0.279 44 E C -3.227 173.487 176.600 0.189 0.000 1.018 44 E CA -2.871 53.655 56.400 0.210 0.000 0.816 44 E CB 1.973 31.663 29.700 -0.017 0.000 1.356 44 E HN 0.134 nan 8.360 nan 0.000 0.462 45 P HA 0.015 nan 4.420 nan 0.000 0.266 45 P C -0.297 177.062 177.300 0.097 0.000 1.215 45 P CA 0.365 63.559 63.100 0.157 0.000 0.763 45 P CB 0.781 32.551 31.700 0.117 0.000 0.806 46 E N 2.511 122.780 120.200 0.115 0.000 2.127 46 E HA 0.023 4.373 4.350 0.000 0.000 0.191 46 E C -0.099 176.535 176.600 0.058 0.000 0.964 46 E CA 0.441 56.880 56.400 0.065 0.000 0.832 46 E CB 0.420 30.152 29.700 0.053 0.000 0.790 46 E HN 0.532 nan 8.360 nan 0.000 0.465 47 S N -0.767 114.994 115.700 0.102 0.000 2.565 47 S HA 0.485 4.955 4.470 0.000 0.000 0.269 47 S C -0.484 174.102 174.600 -0.023 0.000 1.153 47 S CA -0.590 57.653 58.200 0.072 0.000 0.835 47 S CB 1.730 65.037 63.200 0.178 0.000 1.122 47 S HN 0.152 nan 8.310 nan 0.000 0.462 48 T N -1.805 112.495 114.554 -0.423 0.000 2.883 48 T HA 0.973 5.323 4.350 0.000 0.000 0.296 48 T C 0.094 173.871 174.700 -1.538 0.000 1.117 48 T CA -0.314 61.223 62.100 -0.939 0.000 1.006 48 T CB 1.275 69.861 68.868 -0.470 0.000 1.191 48 T HN 1.877 nan 8.240 nan 0.000 0.508 49 G N -0.394 107.177 108.800 -2.049 0.000 2.489 49 G HA2 0.516 4.476 3.960 0.000 0.000 0.305 49 G HA3 0.516 4.476 3.960 0.000 0.000 0.305 49 G C 0.053 174.444 174.900 -0.849 0.000 1.311 49 G CA -0.037 44.277 45.100 -1.310 0.000 0.813 49 G HN 1.405 nan 8.290 nan 0.000 0.480 50 S N -1.956 113.635 115.700 -0.180 0.000 2.589 50 S HA 0.369 4.839 4.470 0.000 0.000 0.235 50 S C 0.920 175.693 174.600 0.288 0.000 1.051 50 S CA 0.924 59.144 58.200 0.032 0.000 0.978 50 S CB 0.538 63.740 63.200 0.004 0.000 0.929 50 S HN 1.226 nan 8.310 nan 0.000 0.523 51 S N 1.281 117.262 115.700 0.467 0.000 2.422 51 S HA 0.445 4.915 4.470 0.000 0.000 0.298 51 S C 0.408 175.300 174.600 0.487 0.000 1.118 51 S CA -0.805 57.659 58.200 0.439 0.000 1.083 51 S CB -0.010 63.390 63.200 0.334 0.000 0.971 51 S HN 0.312 nan 8.310 nan 0.000 0.478 52 F N 5.716 125.810 119.950 0.240 0.000 2.161 52 F HA -0.125 4.402 4.527 0.000 0.000 0.300 52 F C 2.280 178.148 175.800 0.113 0.000 1.089 52 F CA 2.315 60.402 58.000 0.146 0.000 1.282 52 F CB -0.456 38.628 39.000 0.140 0.000 1.010 52 F HN 0.953 nan 8.300 nan 0.000 0.485 53 H N 0.133 119.237 119.070 0.057 0.000 2.352 53 H HA -0.154 4.402 4.556 0.000 0.000 0.299 53 H C 1.550 176.783 175.328 -0.158 0.000 1.097 53 H CA 2.107 58.109 56.048 -0.077 0.000 1.311 53 H CB -0.343 29.437 29.762 0.030 0.000 1.377 53 H HN 0.273 nan 8.280 nan 0.000 0.504 54 D N 0.108 120.531 120.400 0.038 0.000 2.149 54 D HA -0.132 4.508 4.640 0.000 0.000 0.201 54 D C 2.108 178.158 176.300 -0.417 0.000 0.972 54 D CA 0.512 54.486 54.000 -0.043 0.000 0.835 54 D CB -0.661 40.279 40.800 0.234 0.000 0.966 54 D HN 0.313 nan 8.370 nan 0.000 0.476 55 F N 2.301 121.655 119.950 -0.994 0.000 2.043 55 F HA -0.212 4.315 4.527 0.000 0.000 0.297 55 F C 2.059 177.248 175.800 -1.019 0.000 1.118 55 F CA 1.337 58.259 58.000 -1.797 0.000 1.202 55 F CB -0.710 37.258 39.000 -1.719 0.000 0.965 55 F HN -0.137 nan 8.300 nan 0.000 0.482 56 L N -0.230 120.454 121.223 -0.898 0.000 2.447 56 L HA -0.197 4.143 4.340 0.000 0.000 0.225 56 L C 1.661 178.208 176.870 -0.538 0.000 1.148 56 L CA 1.186 55.579 54.840 -0.745 0.000 0.808 56 L CB -0.724 40.927 42.059 -0.679 0.000 0.928 56 L HN 0.371 nan 8.230 nan 0.000 0.448 57 Q N -0.857 118.621 119.800 -0.536 0.000 2.194 57 Q HA 0.187 4.527 4.340 0.000 0.000 0.214 57 Q C 1.389 177.160 176.000 -0.381 0.000 0.838 57 Q CA -0.122 55.449 55.803 -0.387 0.000 0.972 57 Q CB 0.702 29.257 28.738 -0.305 0.000 1.131 57 Q HN 0.475 nan 8.270 nan 0.000 0.498 58 L N 0.096 120.975 121.223 -0.574 0.000 2.607 58 L HA 0.259 4.599 4.340 0.000 0.000 0.228 58 L C -0.022 176.442 176.870 -0.677 0.000 1.123 58 L CA 0.162 54.678 54.840 -0.540 0.000 0.890 58 L CB 0.048 41.798 42.059 -0.516 0.000 1.103 58 L HN 0.181 nan 8.230 nan 0.000 0.468 59 F N 0.711 120.237 119.950 -0.707 0.000 2.429 59 F HA 0.092 4.619 4.527 0.000 0.000 0.348 59 F C 1.060 176.501 175.800 -0.598 0.000 1.109 59 F CA -0.196 57.238 58.000 -0.944 0.000 1.232 59 F CB 0.518 38.303 39.000 -2.025 0.000 1.157 59 F HN -0.105 nan 8.300 nan 0.000 0.564 60 D N 2.877 123.187 120.400 -0.151 0.000 2.280 60 D HA -0.000 4.640 4.640 0.000 0.000 0.243 60 D C 0.794 177.330 176.300 0.392 0.000 1.129 60 D CA -0.048 54.000 54.000 0.079 0.000 0.848 60 D CB 1.011 41.852 40.800 0.069 0.000 1.107 60 D HN 0.770 nan 8.370 nan 0.000 0.471 61 E N 1.829 122.220 120.200 0.319 0.000 2.463 61 E HA -0.135 4.215 4.350 0.000 0.000 0.201 61 E C 0.840 177.531 176.600 0.151 0.000 1.045 61 E CA 0.846 57.442 56.400 0.327 0.000 0.872 61 E CB 0.271 30.082 29.700 0.185 0.000 0.797 61 E HN 0.496 nan 8.360 nan 0.000 0.538 62 T N -2.808 111.827 114.554 0.135 0.000 3.084 62 T HA 0.263 4.613 4.350 0.000 0.000 0.270 62 T C 0.122 174.858 174.700 0.059 0.000 1.008 62 T CA -0.607 61.528 62.100 0.058 0.000 0.900 62 T CB 0.302 69.193 68.868 0.038 0.000 1.084 62 T HN -0.099 nan 8.240 nan 0.000 0.538 63 K N 0.771 121.246 120.400 0.125 0.000 2.498 63 K HA 0.622 4.942 4.320 0.000 0.000 0.254 63 K C -1.365 175.333 176.600 0.163 0.000 0.933 63 K CA -0.962 55.393 56.287 0.113 0.000 0.806 63 K CB 3.026 35.585 32.500 0.099 0.000 1.301 63 K HN -0.109 nan 8.250 nan 0.000 0.432 64 V N 3.247 123.227 119.914 0.109 0.000 2.508 64 V HA 0.080 4.200 4.120 0.000 0.000 0.281 64 V C -0.106 176.108 176.094 0.199 0.000 1.041 64 V CA 0.188 62.529 62.300 0.069 0.000 1.016 64 V CB 0.597 32.494 31.823 0.123 0.000 0.984 64 V HN 0.694 nan 8.190 nan 0.000 0.478 65 Q N 3.428 123.313 119.800 0.142 0.000 2.587 65 Q HA 0.648 4.988 4.340 0.000 0.000 0.293 65 Q C -1.883 173.981 176.000 -0.227 0.000 1.083 65 Q CA -0.835 55.085 55.803 0.194 0.000 0.792 65 Q CB 2.998 31.974 28.738 0.397 0.000 1.484 65 Q HN 0.676 nan 8.270 nan 0.000 0.446 66 Y N -0.965 119.670 120.300 0.560 0.000 2.421 66 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 66 Y C 0.165 176.482 175.900 0.695 0.000 0.996 66 Y CA -0.903 57.522 58.100 0.540 0.000 1.046 66 Y CB 2.438 41.145 38.460 0.413 0.000 1.226 66 Y HN 0.692 nan 8.280 nan 0.000 0.445 67 G N 2.153 111.465 108.800 0.853 0.000 2.482 67 G HA2 0.672 4.632 3.960 0.000 0.000 0.317 67 G HA3 0.672 4.632 3.960 0.000 0.000 0.317 67 G C -2.285 173.025 174.900 0.683 0.000 1.241 67 G CA -0.758 44.882 45.100 0.900 0.000 0.967 67 G HN 0.475 nan 8.290 nan 0.000 0.482 68 L N 1.204 122.617 121.223 0.317 0.000 2.438 68 L HA 0.867 5.207 4.340 0.000 0.000 0.270 68 L C -0.357 176.412 176.870 -0.168 0.000 0.972 68 L CA -0.560 54.262 54.840 -0.030 0.000 0.831 68 L CB 1.873 43.587 42.059 -0.576 0.000 1.273 68 L HN 0.921 nan 8.230 nan 0.000 0.405 69 A N 4.757 127.496 122.820 -0.136 0.000 2.455 69 A HA 0.731 5.051 4.320 0.000 0.000 0.300 69 A C -1.186 176.376 177.584 -0.036 0.000 1.040 69 A CA -0.733 51.188 52.037 -0.194 0.000 0.697 69 A CB 1.422 20.171 19.000 -0.418 0.000 1.265 69 A HN 0.701 nan 8.150 nan 0.000 0.407 70 R N 1.858 122.339 120.500 -0.032 0.000 2.207 70 R HA 0.599 4.939 4.340 0.000 0.000 0.334 70 R C -1.339 174.930 176.300 -0.052 0.000 1.013 70 R CA -0.134 55.953 56.100 -0.021 0.000 0.858 70 R CB 1.039 31.322 30.300 -0.027 0.000 1.094 70 R HN 0.703 nan 8.270 nan 0.000 0.457 71 V N 2.595 122.444 119.914 -0.110 0.000 3.007 71 V HA 0.507 4.627 4.120 0.000 0.000 0.311 71 V C -1.415 174.576 176.094 -0.171 0.000 1.120 71 V CA -0.498 61.673 62.300 -0.215 0.000 0.980 71 V CB 2.570 34.049 31.823 -0.574 0.000 1.033 71 V HN 0.805 nan 8.190 nan 0.000 0.429 72 S N 5.667 121.276 115.700 -0.153 0.000 2.498 72 S HA 0.703 5.173 4.470 0.000 0.000 0.317 72 S C -2.677 171.860 174.600 -0.106 0.000 1.090 72 S CA -1.283 56.854 58.200 -0.105 0.000 1.089 72 S CB 1.472 64.635 63.200 -0.061 0.000 0.997 72 S HN 0.720 nan 8.310 nan 0.000 0.470 73 P HA 0.126 nan 4.420 nan 0.000 0.267 73 P C -1.970 175.309 177.300 -0.034 0.000 1.201 73 P CA -0.871 62.190 63.100 -0.065 0.000 0.775 73 P CB 0.077 31.747 31.700 -0.050 0.000 0.854 74 P HA -0.131 nan 4.420 nan 0.000 0.217 74 P C 0.763 178.064 177.300 0.002 0.000 1.148 74 P CA 1.823 64.927 63.100 0.007 0.000 0.834 74 P CB -0.059 31.654 31.700 0.022 0.000 0.783 75 G N -1.488 107.309 108.800 -0.005 0.000 5.001 75 G HA2 0.448 4.408 3.960 0.000 0.000 0.304 75 G HA3 0.448 4.408 3.960 0.000 0.000 0.304 75 G C -0.586 174.306 174.900 -0.013 0.000 1.400 75 G CA -0.005 45.092 45.100 -0.005 0.000 1.029 75 G HN 0.273 nan 8.290 nan 0.000 0.584 76 S N -1.625 114.064 115.700 -0.019 0.000 2.611 76 S HA 0.451 4.921 4.470 0.000 0.000 0.268 76 S C -0.556 174.027 174.600 -0.028 0.000 1.156 76 S CA -0.544 57.641 58.200 -0.025 0.000 0.817 76 S CB 2.039 65.218 63.200 -0.034 0.000 1.122 76 S HN -0.013 nan 8.310 nan 0.000 0.466 77 D N -0.128 120.254 120.400 -0.030 0.000 2.398 77 D HA 0.274 4.914 4.640 0.000 0.000 0.210 77 D C 0.014 176.290 176.300 -0.039 0.000 1.094 77 D CA 0.138 54.120 54.000 -0.029 0.000 0.839 77 D CB 0.496 41.282 40.800 -0.023 0.000 0.963 77 D HN 0.479 nan 8.370 nan 0.000 0.506 78 V N 1.234 121.118 119.914 -0.050 0.000 2.649 78 V HA 0.286 4.406 4.120 0.000 0.000 0.292 78 V C 0.288 176.333 176.094 -0.081 0.000 1.055 78 V CA -0.209 62.051 62.300 -0.067 0.000 1.023 78 V CB 1.521 33.296 31.823 -0.080 0.000 0.992 78 V HN 0.049 nan 8.190 nan 0.000 0.480 79 E N 3.385 123.532 120.200 -0.090 0.000 2.176 79 E HA 0.494 4.844 4.350 0.000 0.000 0.267 79 E C -0.970 175.555 176.600 -0.126 0.000 0.893 79 E CA -0.921 55.425 56.400 -0.089 0.000 0.761 79 E CB 1.739 31.406 29.700 -0.055 0.000 1.133 79 E HN 0.462 nan 8.360 nan 0.000 0.409 80 K N 2.053 122.376 120.400 -0.128 0.000 2.238 80 K HA 0.534 4.854 4.320 0.000 0.000 0.239 80 K C -0.317 176.361 176.600 0.131 0.000 0.987 80 K CA -0.937 55.263 56.287 -0.145 0.000 0.857 80 K CB 1.435 33.820 32.500 -0.192 0.000 1.154 80 K HN 0.408 nan 8.250 nan 0.000 0.439 81 I N 2.289 123.165 120.570 0.510 0.000 2.354 81 I HA 0.395 4.565 4.170 0.000 0.000 0.292 81 I C 0.231 176.535 176.117 0.312 0.000 0.989 81 I CA -0.761 60.724 61.300 0.307 0.000 1.188 81 I CB 0.928 39.060 38.000 0.221 0.000 1.342 81 I HN 0.516 nan 8.210 nan 0.000 0.457 82 I N 7.374 128.088 120.570 0.240 0.000 2.441 82 I HA 0.513 4.683 4.170 0.000 0.000 0.295 82 I C -1.034 175.273 176.117 0.317 0.000 0.994 82 I CA -0.746 60.732 61.300 0.296 0.000 1.144 82 I CB 2.353 40.536 38.000 0.306 0.000 1.314 82 I HN 0.545 nan 8.210 nan 0.000 0.445 83 I N 8.222 128.979 120.570 0.312 0.000 2.465 83 I HA 0.504 4.674 4.170 0.000 0.000 0.291 83 I C -1.452 174.927 176.117 0.436 0.000 1.014 83 I CA -0.717 60.788 61.300 0.341 0.000 1.093 83 I CB 1.550 39.623 38.000 0.122 0.000 1.267 83 I HN 0.531 nan 8.210 nan 0.000 0.431 84 I N 6.724 127.593 120.570 0.498 0.000 2.436 84 I HA 0.387 4.557 4.170 0.000 0.000 0.289 84 I C 0.340 176.527 176.117 0.117 0.000 1.010 84 I CA -0.655 60.827 61.300 0.303 0.000 1.098 84 I CB 1.945 40.029 38.000 0.140 0.000 1.266 84 I HN 0.686 nan 8.210 nan 0.000 0.434 85 G N 6.441 115.009 108.800 -0.387 0.000 2.404 85 G HA2 0.151 4.111 3.960 0.000 0.000 0.316 85 G HA3 0.151 4.111 3.960 0.000 0.000 0.316 85 G C -1.030 173.654 174.900 -0.359 0.000 1.074 85 G CA -0.332 44.248 45.100 -0.866 0.000 0.989 85 G HN 0.684 nan 8.290 nan 0.000 0.430 86 W N 4.467 125.424 121.300 -0.571 0.000 2.308 86 W HA 0.461 5.121 4.660 0.000 0.000 0.311 86 W C -1.183 174.956 176.519 -0.633 0.000 1.088 86 W CA -1.285 55.687 57.345 -0.623 0.000 1.309 86 W CB 1.483 30.572 29.460 -0.618 0.000 1.229 86 W HN 0.374 nan 8.180 nan 0.000 0.427 87 C N 11.338 129.904 119.300 -1.223 0.000 2.647 87 C HA 0.404 4.864 4.460 0.000 0.000 0.273 87 C C -1.946 172.421 174.990 -1.038 0.000 1.088 87 C CA -1.941 56.379 59.018 -1.163 0.000 1.529 87 C CB -0.137 26.604 27.740 -1.665 0.000 1.810 87 C HN 0.471 nan 8.230 nan 0.000 0.422 88 P HA 0.267 nan 4.420 nan 0.000 0.277 88 P C 0.269 177.317 177.300 -0.421 0.000 1.240 88 P CA 0.287 62.922 63.100 -0.775 0.000 0.798 88 P CB 1.147 32.455 31.700 -0.654 0.000 0.979 89 D N 0.746 120.951 120.400 -0.325 0.000 2.158 89 D HA -0.120 4.520 4.640 0.000 0.000 0.197 89 D C 1.607 177.819 176.300 -0.146 0.000 0.995 89 D CA 1.706 55.581 54.000 -0.208 0.000 0.846 89 D CB -0.605 40.097 40.800 -0.163 0.000 0.941 89 D HN 0.305 nan 8.370 nan 0.000 0.456 90 S N -0.053 115.571 115.700 -0.127 0.000 2.607 90 S HA 0.193 4.663 4.470 0.000 0.000 0.224 90 S C 0.836 175.399 174.600 -0.061 0.000 0.969 90 S CA -0.008 58.148 58.200 -0.074 0.000 0.927 90 S CB 0.000 63.173 63.200 -0.045 0.000 0.772 90 S HN 0.335 nan 8.310 nan 0.000 0.533 91 A N 2.600 125.366 122.820 -0.090 0.000 2.351 91 A HA 0.508 4.828 4.320 0.000 0.000 0.257 91 A C -2.522 175.038 177.584 -0.041 0.000 1.087 91 A CA -1.621 50.382 52.037 -0.058 0.000 0.798 91 A CB -0.250 18.697 19.000 -0.089 0.000 1.033 91 A HN 0.080 nan 8.150 nan 0.000 0.488 92 P HA -0.031 nan 4.420 nan 0.000 0.261 92 P C 1.046 178.345 177.300 -0.002 0.000 1.173 92 P CA -0.096 63.004 63.100 -0.001 0.000 0.760 92 P CB 0.356 32.067 31.700 0.018 0.000 0.783 93 L N 5.595 126.814 121.223 -0.006 0.000 2.010 93 L HA -0.287 4.053 4.340 0.000 0.000 0.219 93 L C 1.957 178.835 176.870 0.013 0.000 1.077 93 L CA 2.128 56.965 54.840 -0.005 0.000 0.773 93 L CB -0.765 41.292 42.059 -0.004 0.000 0.892 93 L HN 0.301 nan 8.230 nan 0.000 0.436 94 K N -1.210 119.204 120.400 0.024 0.000 2.063 94 K HA -0.178 4.142 4.320 0.000 0.000 0.208 94 K C 1.978 178.617 176.600 0.064 0.000 1.048 94 K CA 2.006 58.317 56.287 0.040 0.000 0.928 94 K CB -0.530 31.993 32.500 0.039 0.000 0.713 94 K HN 0.726 nan 8.250 nan 0.000 0.442 95 T N -0.917 113.681 114.554 0.072 0.000 2.867 95 T HA -0.105 4.245 4.350 0.000 0.000 0.268 95 T C 1.916 176.692 174.700 0.127 0.000 1.057 95 T CA 0.791 62.961 62.100 0.117 0.000 1.136 95 T CB -0.097 68.846 68.868 0.124 0.000 0.874 95 T HN 0.168 nan 8.240 nan 0.000 0.466 96 R N 0.941 121.478 120.500 0.062 0.000 2.090 96 R HA 0.269 4.609 4.340 0.000 0.000 0.228 96 R C 2.941 179.299 176.300 0.098 0.000 1.110 96 R CA 1.057 57.179 56.100 0.037 0.000 0.973 96 R CB -0.544 29.723 30.300 -0.055 0.000 0.869 96 R HN 0.524 nan 8.270 nan 0.000 0.440 97 A N 0.289 123.154 122.820 0.075 0.000 2.067 97 A HA -0.061 4.259 4.320 0.000 0.000 0.219 97 A C 1.768 179.414 177.584 0.104 0.000 1.158 97 A CA 1.310 53.392 52.037 0.076 0.000 0.661 97 A CB 0.023 19.052 19.000 0.048 0.000 0.801 97 A HN 0.168 nan 8.150 nan 0.000 0.452 98 S N -1.516 114.261 115.700 0.128 0.000 2.540 98 S HA 0.147 4.617 4.470 0.000 0.000 0.218 98 S C 1.105 175.809 174.600 0.174 0.000 0.977 98 S CA -0.150 58.124 58.200 0.124 0.000 0.918 98 S CB -0.360 62.904 63.200 0.105 0.000 0.806 98 S HN 0.613 nan 8.310 nan 0.000 0.496 99 F N 3.634 123.634 119.950 0.084 0.000 2.069 99 F HA -0.182 4.345 4.527 0.000 0.000 0.298 99 F C 2.294 178.203 175.800 0.181 0.000 1.113 99 F CA 1.418 59.493 58.000 0.125 0.000 1.214 99 F CB -0.795 38.227 39.000 0.038 0.000 0.978 99 F HN 0.233 nan 8.300 nan 0.000 0.474 100 A N 0.625 123.411 122.820 -0.057 0.000 1.892 100 A HA -0.144 4.176 4.320 0.000 0.000 0.218 100 A C 2.460 179.965 177.584 -0.131 0.000 1.188 100 A CA 2.409 54.360 52.037 -0.144 0.000 0.631 100 A CB -1.695 17.326 19.000 0.034 0.000 0.822 100 A HN 0.604 nan 8.150 nan 0.000 0.447 101 A N 0.053 122.840 122.820 -0.055 0.000 1.855 101 A HA -0.180 4.140 4.320 0.000 0.000 0.215 101 A C 1.913 179.455 177.584 -0.071 0.000 1.191 101 A CA 1.713 53.720 52.037 -0.050 0.000 0.613 101 A CB -0.647 18.345 19.000 -0.015 0.000 0.829 101 A HN 0.552 nan 8.150 nan 0.000 0.442 102 N N -0.899 117.775 118.700 -0.044 0.000 2.223 102 N HA -0.117 4.623 4.740 0.000 0.000 0.185 102 N C 1.372 176.792 175.510 -0.150 0.000 1.016 102 N CA 1.194 54.208 53.050 -0.060 0.000 0.863 102 N CB -0.512 38.000 38.487 0.042 0.000 0.983 102 N HN 0.483 nan 8.380 nan 0.000 0.429 103 F N 1.954 121.682 119.950 -0.369 0.000 2.163 103 F HA 0.089 4.616 4.527 0.000 0.000 0.297 103 F C 2.206 177.813 175.800 -0.322 0.000 1.094 103 F CA 0.616 58.387 58.000 -0.382 0.000 1.290 103 F CB -0.800 37.807 39.000 -0.655 0.000 1.017 103 F HN -0.002 nan 8.300 nan 0.000 0.483 104 A N 0.406 123.062 122.820 -0.272 0.000 1.902 104 A HA -0.057 4.263 4.320 0.000 0.000 0.217 104 A C 2.495 179.939 177.584 -0.233 0.000 1.181 104 A CA 2.032 53.896 52.037 -0.289 0.000 0.623 104 A CB -1.500 17.393 19.000 -0.177 0.000 0.818 104 A HN 0.443 nan 8.150 nan 0.000 0.443 105 A N -0.506 122.207 122.820 -0.178 0.000 1.858 105 A HA -0.038 4.282 4.320 0.000 0.000 0.216 105 A C 2.232 179.648 177.584 -0.281 0.000 1.190 105 A CA 1.905 53.867 52.037 -0.125 0.000 0.617 105 A CB -1.085 17.920 19.000 0.008 0.000 0.827 105 A HN 0.445 nan 8.150 nan 0.000 0.443 106 V N -0.133 119.517 119.914 -0.441 0.000 2.332 106 V HA -0.265 3.855 4.120 0.000 0.000 0.248 106 V C 3.010 178.807 176.094 -0.496 0.000 1.055 106 V CA 2.054 63.928 62.300 -0.711 0.000 1.038 106 V CB -1.241 30.061 31.823 -0.869 0.000 0.651 106 V HN 0.629 nan 8.190 nan 0.000 0.450 107 A N 0.262 122.858 122.820 -0.375 0.000 1.929 107 A HA -0.146 4.174 4.320 0.000 0.000 0.216 107 A C 2.026 179.592 177.584 -0.030 0.000 1.176 107 A CA 1.710 53.590 52.037 -0.262 0.000 0.628 107 A CB -0.443 18.249 19.000 -0.514 0.000 0.816 107 A HN 0.608 nan 8.150 nan 0.000 0.444 108 N N 0.061 118.692 118.700 -0.116 0.000 2.395 108 N HA -0.032 4.708 4.740 0.000 0.000 0.175 108 N C 0.661 176.117 175.510 -0.090 0.000 1.029 108 N CA 0.985 53.998 53.050 -0.061 0.000 0.897 108 N CB -0.155 38.292 38.487 -0.067 0.000 0.991 108 N HN 0.515 nan 8.380 nan 0.000 0.441 109 N N -0.267 118.325 118.700 -0.178 0.000 2.317 109 N HA 0.157 4.897 4.740 0.000 0.000 0.199 109 N C 1.397 176.702 175.510 -0.342 0.000 1.145 109 N CA -0.058 52.882 53.050 -0.183 0.000 0.882 109 N CB 1.132 39.573 38.487 -0.076 0.000 1.113 109 N HN 0.141 nan 8.380 nan 0.000 0.486 110 L N -0.596 120.281 121.223 -0.576 0.000 2.471 110 L HA 0.346 4.686 4.340 0.000 0.000 0.186 110 L C 0.111 176.639 176.870 -0.570 0.000 1.191 110 L CA 0.314 54.703 54.840 -0.753 0.000 0.835 110 L CB 0.092 41.375 42.059 -1.294 0.000 1.092 110 L HN -0.074 nan 8.230 nan 0.000 0.495 111 F N 1.883 121.556 119.950 -0.463 0.000 2.733 111 F HA 0.156 4.683 4.527 0.000 0.000 0.344 111 F C 0.402 176.246 175.800 0.075 0.000 1.179 111 F CA -0.659 57.193 58.000 -0.247 0.000 1.316 111 F CB -0.126 38.861 39.000 -0.022 0.000 1.577 111 F HN 0.032 nan 8.300 nan 0.000 0.591 112 K N 0.149 120.660 120.400 0.185 0.000 2.295 112 K HA 0.364 4.684 4.320 0.000 0.000 0.270 112 K C 1.043 177.791 176.600 0.248 0.000 1.011 112 K CA 0.521 56.938 56.287 0.217 0.000 0.953 112 K CB 0.998 33.554 32.500 0.093 0.000 0.956 112 K HN 0.546 nan 8.250 nan 0.000 0.477 113 G N 1.418 110.230 108.800 0.020 0.000 2.179 113 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 113 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 113 G C -0.236 174.500 174.900 -0.273 0.000 0.990 113 G CA 0.209 45.240 45.100 -0.116 0.000 0.646 113 G HN 0.679 nan 8.290 nan 0.000 0.517 114 Y N -0.498 119.723 120.300 -0.132 0.000 2.326 114 Y HA 0.686 5.236 4.550 0.000 0.000 0.333 114 Y C 1.136 176.867 175.900 -0.281 0.000 1.240 114 Y CA 0.082 58.104 58.100 -0.130 0.000 1.365 114 Y CB 0.556 39.049 38.460 0.055 0.000 1.289 114 Y HN 0.122 nan 8.280 nan 0.000 0.548 115 H N 0.881 120.043 119.070 0.153 0.000 2.545 115 H HA 0.363 4.919 4.556 0.000 0.000 0.283 115 H C -0.542 174.898 175.328 0.185 0.000 0.997 115 H CA 0.442 56.523 56.048 0.055 0.000 1.269 115 H CB 0.546 30.332 29.762 0.041 0.000 1.451 115 H HN 0.433 nan 8.280 nan 0.000 0.508 116 V N 1.466 121.632 119.914 0.420 0.000 2.495 116 V HA 0.267 4.387 4.120 0.000 0.000 0.298 116 V C -0.526 175.794 176.094 0.377 0.000 1.031 116 V CA -0.892 61.615 62.300 0.346 0.000 0.871 116 V CB 2.158 34.132 31.823 0.252 0.000 0.988 116 V HN 0.266 nan 8.190 nan 0.000 0.432 117 Q N 2.978 122.958 119.800 0.300 0.000 2.333 117 Q HA 0.710 5.050 4.340 0.000 0.000 0.268 117 Q C -1.878 174.278 176.000 0.259 0.000 1.007 117 Q CA -0.390 55.532 55.803 0.200 0.000 0.810 117 Q CB 2.204 30.976 28.738 0.058 0.000 1.264 117 Q HN 0.619 nan 8.270 nan 0.000 0.452 118 V N 2.927 123.040 119.914 0.331 0.000 2.540 118 V HA 0.421 4.541 4.120 0.000 0.000 0.302 118 V C -0.353 175.913 176.094 0.288 0.000 1.035 118 V CA -0.627 61.835 62.300 0.269 0.000 0.873 118 V CB 2.159 34.099 31.823 0.195 0.000 0.992 118 V HN 0.788 nan 8.190 nan 0.000 0.428 119 T N 4.424 119.120 114.554 0.237 0.000 2.749 119 T HA 0.726 5.076 4.350 0.000 0.000 0.287 119 T C -0.059 174.632 174.700 -0.015 0.000 0.970 119 T CA -0.151 62.053 62.100 0.173 0.000 0.980 119 T CB 1.231 70.271 68.868 0.287 0.000 0.924 119 T HN 0.956 nan 8.240 nan 0.000 0.456 120 A N 3.061 125.780 122.820 -0.168 0.000 2.386 120 A HA 0.724 5.044 4.320 0.000 0.000 0.311 120 A C 0.886 178.157 177.584 -0.521 0.000 1.068 120 A CA -0.769 51.128 52.037 -0.233 0.000 0.743 120 A CB 1.508 20.442 19.000 -0.109 0.000 1.258 120 A HN 0.753 nan 8.150 nan 0.000 0.429 121 R N 0.417 120.613 120.500 -0.507 0.000 2.225 121 R HA 0.132 4.472 4.340 0.000 0.000 0.194 121 R C -0.760 175.078 176.300 -0.771 0.000 0.949 121 R CA 1.523 57.209 56.100 -0.689 0.000 1.088 121 R CB 0.349 30.392 30.300 -0.428 0.000 1.106 121 R HN 0.902 nan 8.270 nan 0.000 0.566 122 D N -1.921 118.232 120.400 -0.411 0.000 2.652 122 D HA 0.112 4.752 4.640 0.000 0.000 0.285 122 D C 0.171 176.526 176.300 0.093 0.000 1.173 122 D CA -0.699 53.203 54.000 -0.163 0.000 0.981 122 D CB 0.657 41.385 40.800 -0.119 0.000 1.440 122 D HN -0.112 nan 8.370 nan 0.000 0.485 123 E N -0.515 119.771 120.200 0.144 0.000 2.160 123 E HA -0.184 4.166 4.350 0.000 0.000 0.195 123 E C 0.700 177.300 176.600 -0.001 0.000 0.991 123 E CA 1.260 57.698 56.400 0.064 0.000 0.810 123 E CB -0.128 29.581 29.700 0.015 0.000 0.742 123 E HN 0.421 nan 8.360 nan 0.000 0.466 124 D N 1.168 121.562 120.400 -0.009 0.000 2.182 124 D HA -0.145 4.495 4.640 0.000 0.000 0.201 124 D C 1.296 177.583 176.300 -0.021 0.000 0.986 124 D CA 0.959 54.947 54.000 -0.020 0.000 0.847 124 D CB -0.191 40.594 40.800 -0.025 0.000 0.942 124 D HN 0.203 nan 8.370 nan 0.000 0.467 125 D N 0.136 120.520 120.400 -0.027 0.000 2.317 125 D HA -0.012 4.628 4.640 0.000 0.000 0.211 125 D C 1.659 177.943 176.300 -0.026 0.000 0.966 125 D CA 0.202 54.184 54.000 -0.029 0.000 0.876 125 D CB 0.266 41.030 40.800 -0.059 0.000 0.927 125 D HN 0.277 nan 8.370 nan 0.000 0.519 126 L N 0.922 122.119 121.223 -0.042 0.000 2.685 126 L HA 0.122 4.462 4.340 0.000 0.000 0.233 126 L C 0.255 177.070 176.870 -0.092 0.000 1.173 126 L CA -0.390 54.389 54.840 -0.102 0.000 0.961 126 L CB -0.107 41.838 42.059 -0.190 0.000 1.217 126 L HN -0.227 nan 8.230 nan 0.000 0.478 127 D N 1.083 121.460 120.400 -0.039 0.000 2.451 127 D HA -0.139 4.501 4.640 0.000 0.000 0.254 127 D C 1.417 177.722 176.300 0.008 0.000 1.204 127 D CA 0.360 54.348 54.000 -0.021 0.000 0.896 127 D CB 0.818 41.621 40.800 0.005 0.000 1.136 127 D HN 0.214 nan 8.370 nan 0.000 0.499 128 E N 3.313 123.508 120.200 -0.008 0.000 2.049 128 E HA -0.348 4.002 4.350 0.000 0.000 0.198 128 E C 1.155 177.854 176.600 0.164 0.000 1.007 128 E CA 1.318 57.760 56.400 0.071 0.000 0.809 128 E CB 0.105 29.839 29.700 0.056 0.000 0.749 128 E HN 0.556 nan 8.360 nan 0.000 0.450 129 N N 0.839 119.607 118.700 0.113 0.000 2.069 129 N HA -0.217 4.523 4.740 0.000 0.000 0.191 129 N C 1.828 177.397 175.510 0.099 0.000 1.031 129 N CA 1.827 54.940 53.050 0.105 0.000 0.852 129 N CB -0.406 38.125 38.487 0.074 0.000 1.018 129 N HN 0.529 nan 8.380 nan 0.000 0.423 130 E N 1.196 121.445 120.200 0.082 0.000 2.106 130 E HA -0.099 4.252 4.350 0.000 0.000 0.192 130 E C 2.135 178.797 176.600 0.103 0.000 0.984 130 E CA 0.670 57.116 56.400 0.076 0.000 0.806 130 E CB -0.551 29.183 29.700 0.056 0.000 0.750 130 E HN 0.268 nan 8.360 nan 0.000 0.458 131 L N 0.772 122.080 121.223 0.142 0.000 2.046 131 L HA -0.161 4.179 4.340 0.000 0.000 0.208 131 L C 2.720 179.704 176.870 0.190 0.000 1.077 131 L CA 1.029 55.989 54.840 0.200 0.000 0.747 131 L CB -0.456 41.788 42.059 0.308 0.000 0.896 131 L HN 0.215 nan 8.230 nan 0.000 0.432 132 L N -1.016 120.323 121.223 0.193 0.000 2.127 132 L HA -0.254 4.086 4.340 0.000 0.000 0.211 132 L C 2.651 179.556 176.870 0.058 0.000 1.089 132 L CA 1.227 56.124 54.840 0.095 0.000 0.757 132 L CB -0.343 41.780 42.059 0.107 0.000 0.899 132 L HN 0.351 nan 8.230 nan 0.000 0.434 133 M N -0.615 119.028 119.600 0.072 0.000 2.132 133 M HA -0.196 4.284 4.480 0.000 0.000 0.263 133 M C 2.243 178.575 176.300 0.053 0.000 1.065 133 M CA 1.732 57.064 55.300 0.053 0.000 1.122 133 M CB -0.244 32.388 32.600 0.053 0.000 1.365 133 M HN 0.105 nan 8.290 nan 0.000 0.411 134 K N 0.423 120.866 120.400 0.072 0.000 2.147 134 K HA -0.076 4.244 4.320 0.000 0.000 0.205 134 K C 1.694 178.336 176.600 0.070 0.000 1.049 134 K CA 1.115 57.449 56.287 0.079 0.000 0.936 134 K CB -0.215 32.348 32.500 0.106 0.000 0.722 134 K HN 0.355 nan 8.250 nan 0.000 0.446 135 I N 0.608 121.212 120.570 0.057 0.000 2.546 135 I HA -0.194 3.976 4.170 0.000 0.000 0.255 135 I C 1.978 178.091 176.117 -0.007 0.000 1.163 135 I CA 0.840 62.151 61.300 0.019 0.000 1.457 135 I CB -0.017 37.958 38.000 -0.041 0.000 1.092 135 I HN 0.031 nan 8.210 nan 0.000 0.434 136 S N 0.378 116.080 115.700 0.002 0.000 2.436 136 S HA -0.077 4.393 4.470 0.000 0.000 0.228 136 S C 1.584 176.185 174.600 0.000 0.000 1.014 136 S CA 0.810 59.006 58.200 -0.006 0.000 0.950 136 S CB -0.365 62.837 63.200 0.004 0.000 0.784 136 S HN 0.474 nan 8.310 nan 0.000 0.504 137 N N 1.199 119.908 118.700 0.016 0.000 2.000 137 N HA -0.061 4.679 4.740 0.000 0.000 0.198 137 N C 0.830 176.347 175.510 0.011 0.000 1.057 137 N CA 1.070 54.132 53.050 0.020 0.000 0.858 137 N CB -0.144 38.365 38.487 0.036 0.000 1.057 137 N HN 0.323 nan 8.380 nan 0.000 0.423 138 A N 0.000 122.830 122.820 0.017 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 52.040 52.037 0.004 0.000 0.836 138 A CB 0.000 19.027 19.000 0.045 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486