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 3eoi_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSRTVHHQQT AEITQQAADF IRYMNAINDY LYQHPERRAA GGQLTSAQLG DATA SEQUENCE LPATKNVSHL ISQQRVFVWA KEKPGLMGAL LEQSGDSALL ARVENGRLLD DATA SEQUENCE THGRRISITL PAVIPDQVII WMN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.878 176.870 0.013 0.000 1.165 2 L CA 0.000 54.848 54.840 0.014 0.000 0.813 2 L CB 0.000 42.068 42.059 0.015 0.000 0.961 3 S N 1.380 117.093 115.700 0.022 0.000 2.553 3 S HA 0.020 4.489 4.470 -0.000 0.000 0.293 3 S C 1.297 175.892 174.600 -0.008 0.000 1.296 3 S CA 0.400 58.608 58.200 0.014 0.000 1.046 3 S CB 0.437 63.665 63.200 0.046 0.000 0.810 3 S HN 0.639 nan 8.310 nan 0.000 0.505 4 R N 1.565 122.047 120.500 -0.030 0.000 2.299 4 R HA 0.046 4.386 4.340 -0.000 0.000 0.197 4 R C 0.562 176.804 176.300 -0.096 0.000 0.971 4 R CA 0.296 56.368 56.100 -0.048 0.000 1.030 4 R CB -0.277 29.999 30.300 -0.040 0.000 0.932 4 R HN 0.518 nan 8.270 nan 0.000 0.477 5 T N 1.321 115.787 114.554 -0.148 0.000 2.928 5 T HA 0.076 4.426 4.350 -0.000 0.000 0.305 5 T C 0.077 174.523 174.700 -0.423 0.000 1.035 5 T CA 0.067 61.988 62.100 -0.298 0.000 1.145 5 T CB 1.623 70.240 68.868 -0.418 0.000 0.963 5 T HN -0.180 nan 8.240 nan 0.000 0.545 6 V N 5.800 125.501 119.914 -0.355 0.000 2.348 6 V HA 0.228 4.348 4.120 -0.000 0.000 0.270 6 V C 0.465 176.354 176.094 -0.343 0.000 1.037 6 V CA -0.707 61.435 62.300 -0.263 0.000 0.872 6 V CB 0.202 31.953 31.823 -0.119 0.000 1.002 6 V HN 0.828 nan 8.190 nan 0.000 0.464 7 H N 4.013 122.968 119.070 -0.193 0.000 2.500 7 H HA 0.434 4.990 4.556 -0.000 0.000 0.351 7 H C 0.417 175.612 175.328 -0.222 0.000 1.281 7 H CA -0.245 55.598 56.048 -0.342 0.000 1.368 7 H CB 0.812 30.128 29.762 -0.744 0.000 1.616 7 H HN 0.749 nan 8.280 nan 0.000 0.591 8 H N -0.628 118.531 119.070 0.147 0.000 2.880 8 H HA -0.140 4.416 4.556 -0.000 0.000 0.304 8 H C -0.101 175.256 175.328 0.048 0.000 1.259 8 H CA 0.342 56.438 56.048 0.080 0.000 1.153 8 H CB -2.147 27.658 29.762 0.071 0.000 1.395 8 H HN 0.626 nan 8.280 nan 0.000 0.420 9 Q N 0.288 120.162 119.800 0.124 0.000 2.296 9 Q HA 0.078 4.418 4.340 -0.000 0.000 0.273 9 Q C 1.242 177.278 176.000 0.059 0.000 0.900 9 Q CA -0.194 55.651 55.803 0.070 0.000 0.993 9 Q CB 0.414 29.171 28.738 0.032 0.000 1.132 9 Q HN 0.345 nan 8.270 nan 0.000 0.439 10 Q N -0.388 119.455 119.800 0.072 0.000 2.124 10 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 10 Q C 1.813 177.833 176.000 0.034 0.000 0.977 10 Q CA 1.733 57.567 55.803 0.051 0.000 0.850 10 Q CB -0.005 28.763 28.738 0.049 0.000 0.901 10 Q HN 0.321 nan 8.270 nan 0.000 0.429 11 T N 0.185 114.757 114.554 0.031 0.000 2.777 11 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 11 T C 1.807 176.518 174.700 0.018 0.000 1.040 11 T CA 1.164 63.276 62.100 0.020 0.000 1.141 11 T CB -0.418 68.460 68.868 0.016 0.000 0.868 11 T HN 0.411 nan 8.240 nan 0.000 0.444 12 A N 1.590 124.422 122.820 0.021 0.000 1.908 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 12 A C 2.182 179.776 177.584 0.018 0.000 1.181 12 A CA 1.826 53.873 52.037 0.017 0.000 0.627 12 A CB -0.595 18.414 19.000 0.016 0.000 0.818 12 A HN 0.574 nan 8.150 nan 0.000 0.445 13 E N -0.235 119.979 120.200 0.022 0.000 2.038 13 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 13 E C 2.016 178.630 176.600 0.024 0.000 1.000 13 E CA 1.638 58.052 56.400 0.023 0.000 0.803 13 E CB -0.471 29.247 29.700 0.029 0.000 0.750 13 E HN 0.886 nan 8.360 nan 0.000 0.448 14 I N -0.778 119.805 120.570 0.021 0.000 2.361 14 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 14 I C 2.136 178.260 176.117 0.012 0.000 1.133 14 I CA 1.256 62.566 61.300 0.016 0.000 1.413 14 I CB -0.569 37.436 38.000 0.009 0.000 1.073 14 I HN -0.092 nan 8.210 nan 0.000 0.424 15 T N 0.582 115.142 114.554 0.011 0.000 2.684 15 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 15 T C 1.863 176.573 174.700 0.016 0.000 1.036 15 T CA 2.259 64.364 62.100 0.008 0.000 1.148 15 T CB -0.312 68.560 68.868 0.007 0.000 0.863 15 T HN 0.419 nan 8.240 nan 0.000 0.436 16 Q N 0.793 120.605 119.800 0.021 0.000 2.123 16 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 16 Q C 2.257 178.283 176.000 0.043 0.000 0.966 16 Q CA 1.485 57.305 55.803 0.028 0.000 0.845 16 Q CB -0.343 28.409 28.738 0.024 0.000 0.907 16 Q HN 0.488 nan 8.270 nan 0.000 0.439 17 Q N -0.296 119.530 119.800 0.043 0.000 2.084 17 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 17 Q C 1.794 177.852 176.000 0.096 0.000 0.978 17 Q CA 2.085 57.927 55.803 0.065 0.000 0.844 17 Q CB -0.660 28.112 28.738 0.057 0.000 0.898 17 Q HN 0.401 nan 8.270 nan 0.000 0.426 18 A N 0.520 123.371 122.820 0.051 0.000 1.877 18 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 18 A C 2.355 179.987 177.584 0.080 0.000 1.186 18 A CA 2.006 54.063 52.037 0.034 0.000 0.620 18 A CB -1.338 17.648 19.000 -0.023 0.000 0.822 18 A HN 0.577 nan 8.150 nan 0.000 0.443 19 A N -0.018 122.838 122.820 0.059 0.000 1.908 19 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 19 A C 1.785 179.427 177.584 0.098 0.000 1.181 19 A CA 2.024 54.095 52.037 0.057 0.000 0.627 19 A CB -0.615 18.406 19.000 0.036 0.000 0.818 19 A HN 0.472 nan 8.150 nan 0.000 0.445 20 D N -1.240 119.235 120.400 0.126 0.000 2.097 20 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 20 D C 1.611 178.053 176.300 0.236 0.000 0.984 20 D CA 1.042 55.151 54.000 0.181 0.000 0.826 20 D CB -0.496 40.372 40.800 0.112 0.000 0.973 20 D HN 0.408 nan 8.370 nan 0.000 0.460 21 F N 1.426 121.395 119.950 0.032 0.000 2.065 21 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 21 F C 2.220 178.000 175.800 -0.033 0.000 1.112 21 F CA 1.264 59.263 58.000 -0.001 0.000 1.212 21 F CB -0.346 38.642 39.000 -0.020 0.000 0.975 21 F HN -0.108 nan 8.300 nan 0.000 0.476 22 I N -0.412 120.327 120.570 0.281 0.000 2.315 22 I HA -0.266 3.903 4.170 -0.000 0.000 0.248 22 I C 2.628 178.737 176.117 -0.014 0.000 1.117 22 I CA 1.252 62.612 61.300 0.099 0.000 1.404 22 I CB -0.488 37.533 38.000 0.034 0.000 1.071 22 I HN 0.088 nan 8.210 nan 0.000 0.419 23 R N 0.155 120.661 120.500 0.010 0.000 2.075 23 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 23 R C 2.352 178.530 176.300 -0.205 0.000 1.126 23 R CA 1.727 57.769 56.100 -0.096 0.000 0.963 23 R CB -0.224 30.024 30.300 -0.087 0.000 0.858 23 R HN 0.239 nan 8.270 nan 0.000 0.435 24 Y N 0.114 120.318 120.300 -0.160 0.000 2.220 24 Y HA -0.158 4.391 4.550 -0.000 0.000 0.291 24 Y C 2.468 178.199 175.900 -0.281 0.000 1.129 24 Y CA 1.724 59.694 58.100 -0.216 0.000 1.161 24 Y CB -0.256 38.056 38.460 -0.247 0.000 0.997 24 Y HN 0.072 nan 8.280 nan 0.000 0.522 25 M N 0.140 119.598 119.600 -0.237 0.000 2.073 25 M HA -0.324 4.156 4.480 -0.000 0.000 0.258 25 M C 1.778 177.846 176.300 -0.386 0.000 1.070 25 M CA 2.041 57.050 55.300 -0.486 0.000 1.103 25 M CB -0.247 31.947 32.600 -0.675 0.000 1.321 25 M HN 0.211 nan 8.290 nan 0.000 0.405 26 N N 0.636 119.177 118.700 -0.264 0.000 2.120 26 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 26 N C 1.695 177.141 175.510 -0.106 0.000 1.024 26 N CA 1.771 54.719 53.050 -0.170 0.000 0.852 26 N CB -0.474 37.932 38.487 -0.135 0.000 1.003 26 N HN 0.532 nan 8.380 nan 0.000 0.424 27 A N 0.874 123.612 122.820 -0.136 0.000 1.930 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 27 A C 2.353 179.930 177.584 -0.013 0.000 1.175 27 A CA 0.769 52.748 52.037 -0.097 0.000 0.627 27 A CB -0.491 18.384 19.000 -0.208 0.000 0.815 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 I N -0.421 120.123 120.570 -0.045 0.000 2.202 28 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 28 I C 2.424 178.652 176.117 0.185 0.000 1.091 28 I CA 1.479 62.797 61.300 0.030 0.000 1.368 28 I CB -0.330 37.652 38.000 -0.030 0.000 1.058 28 I HN 0.362 nan 8.210 nan 0.000 0.410 29 N N 1.052 119.862 118.700 0.184 0.000 2.104 29 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 29 N C 1.446 177.087 175.510 0.218 0.000 1.024 29 N CA 1.710 54.934 53.050 0.291 0.000 0.853 29 N CB -0.118 38.514 38.487 0.242 0.000 1.008 29 N HN 0.193 nan 8.380 nan 0.000 0.424 30 D N -1.073 119.412 120.400 0.141 0.000 2.097 30 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 30 D C 1.621 178.040 176.300 0.198 0.000 0.984 30 D CA 0.766 54.844 54.000 0.131 0.000 0.826 30 D CB -0.536 40.306 40.800 0.070 0.000 0.973 30 D HN 0.355 nan 8.370 nan 0.000 0.460 31 Y N 1.155 121.528 120.300 0.122 0.000 2.128 31 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 31 Y C 2.122 178.151 175.900 0.214 0.000 1.154 31 Y CA 1.425 59.627 58.100 0.170 0.000 1.149 31 Y CB -0.235 38.291 38.460 0.110 0.000 0.976 31 Y HN -0.072 nan 8.280 nan 0.000 0.505 32 L N -1.445 119.951 121.223 0.289 0.000 2.313 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 32 L C 2.098 179.046 176.870 0.130 0.000 1.119 32 L CA 0.943 55.910 54.840 0.211 0.000 0.809 32 L CB -0.686 41.514 42.059 0.235 0.000 0.933 32 L HN 0.286 nan 8.230 nan 0.000 0.449 33 Y N 1.190 121.507 120.300 0.029 0.000 2.181 33 Y HA -0.280 4.269 4.550 -0.000 0.000 0.288 33 Y C 2.599 178.436 175.900 -0.105 0.000 1.146 33 Y CA 1.679 59.769 58.100 -0.017 0.000 1.164 33 Y CB -0.072 38.390 38.460 0.004 0.000 0.982 33 Y HN 0.186 nan 8.280 nan 0.000 0.515 34 Q N -1.397 118.344 119.800 -0.098 0.000 2.172 34 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 34 Q C 0.032 175.622 176.000 -0.683 0.000 0.964 34 Q CA 1.070 56.630 55.803 -0.405 0.000 0.855 34 Q CB 0.104 28.583 28.738 -0.431 0.000 0.918 34 Q HN 0.501 nan 8.270 nan 0.000 0.444 35 H N -1.249 117.650 119.070 -0.284 0.000 2.379 35 H HA 0.180 4.736 4.556 -0.000 0.000 0.229 35 H C -2.027 173.234 175.328 -0.111 0.000 1.423 35 H CA -1.745 54.163 56.048 -0.234 0.000 1.375 35 H CB 1.114 30.647 29.762 -0.380 0.000 1.592 35 H HN 0.103 nan 8.280 nan 0.000 0.507 36 P HA -0.193 nan 4.420 nan 0.000 0.219 36 P C 1.773 179.093 177.300 0.034 0.000 1.146 36 P CA 1.103 64.200 63.100 -0.006 0.000 0.808 36 P CB 0.393 32.056 31.700 -0.062 0.000 0.779 37 E N 0.521 120.744 120.200 0.038 0.000 2.265 37 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 37 E C 1.893 178.540 176.600 0.077 0.000 0.996 37 E CA 1.121 57.552 56.400 0.051 0.000 0.832 37 E CB -0.709 29.020 29.700 0.047 0.000 0.756 37 E HN 0.112 nan 8.360 nan 0.000 0.491 38 R N 1.628 122.197 120.500 0.116 0.000 2.189 38 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 38 R C 2.170 178.548 176.300 0.129 0.000 1.092 38 R CA 1.150 57.337 56.100 0.145 0.000 0.989 38 R CB -0.324 30.123 30.300 0.246 0.000 0.876 38 R HN 0.163 nan 8.270 nan 0.000 0.457 39 R N -0.376 120.192 120.500 0.112 0.000 2.105 39 R HA -0.093 4.246 4.340 -0.000 0.000 0.239 39 R C 2.152 178.503 176.300 0.085 0.000 1.135 39 R CA 1.563 57.723 56.100 0.100 0.000 0.967 39 R CB -0.508 29.836 30.300 0.074 0.000 0.861 39 R HN 0.278 nan 8.270 nan 0.000 0.442 40 A N 1.022 123.883 122.820 0.068 0.000 2.019 40 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 40 A C 2.240 179.859 177.584 0.058 0.000 1.164 40 A CA 1.562 53.632 52.037 0.056 0.000 0.644 40 A CB -0.409 18.617 19.000 0.043 0.000 0.805 40 A HN 0.398 nan 8.150 nan 0.000 0.449 41 A N -1.381 121.478 122.820 0.065 0.000 2.123 41 A HA 0.442 4.762 4.320 -0.000 0.000 0.214 41 A C 1.677 179.299 177.584 0.064 0.000 1.152 41 A CA 1.367 53.439 52.037 0.058 0.000 0.728 41 A CB -1.086 17.947 19.000 0.055 0.000 0.814 41 A HN 2.043 nan 8.150 nan 0.000 0.464 42 G N -1.900 106.950 108.800 0.083 0.000 2.645 42 G HA2 0.290 4.250 3.960 -0.000 0.000 0.239 42 G HA3 0.290 4.250 3.960 -0.000 0.000 0.239 42 G C 1.148 176.099 174.900 0.085 0.000 1.331 42 G CA 0.356 45.511 45.100 0.092 0.000 0.890 42 G HN 2.396 nan 8.290 nan 0.000 0.572 43 G N -1.775 107.067 108.800 0.071 0.000 2.509 43 G HA2 0.242 4.202 3.960 -0.000 0.000 0.259 43 G HA3 0.242 4.202 3.960 -0.000 0.000 0.259 43 G C -0.196 174.721 174.900 0.028 0.000 1.169 43 G CA 1.542 46.664 45.100 0.037 0.000 0.953 43 G HN 1.814 nan 8.290 nan 0.000 0.563 44 Q N -0.637 119.166 119.800 0.005 0.000 2.372 44 Q HA 0.739 5.079 4.340 -0.000 0.000 0.273 44 Q C 0.115 176.198 176.000 0.140 0.000 1.078 44 Q CA -0.633 55.161 55.803 -0.014 0.000 0.806 44 Q CB 1.887 30.507 28.738 -0.197 0.000 1.332 44 Q HN 0.666 nan 8.270 nan 0.000 0.435 45 L N 1.251 122.688 121.223 0.356 0.000 2.452 45 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 45 L C 0.739 177.638 176.870 0.049 0.000 1.188 45 L CA -0.437 54.443 54.840 0.068 0.000 0.821 45 L CB 0.434 42.438 42.059 -0.091 0.000 1.102 45 L HN 0.733 nan 8.230 nan 0.000 0.470 46 T N -1.790 112.723 114.554 -0.068 0.000 2.847 46 T HA 0.147 4.497 4.350 -0.000 0.000 0.279 46 T C 1.132 175.806 174.700 -0.043 0.000 0.984 46 T CA -0.633 61.444 62.100 -0.040 0.000 0.988 46 T CB 1.424 70.256 68.868 -0.060 0.000 1.040 46 T HN 0.533 nan 8.240 nan 0.000 0.528 47 S N 0.657 116.351 115.700 -0.011 0.000 2.383 47 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 47 S C 2.408 176.986 174.600 -0.038 0.000 1.030 47 S CA 1.205 59.402 58.200 -0.005 0.000 1.002 47 S CB -0.964 62.242 63.200 0.009 0.000 0.829 47 S HN 0.879 nan 8.310 nan 0.000 0.467 48 A N 1.092 123.885 122.820 -0.045 0.000 1.898 48 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 48 A C 2.075 179.618 177.584 -0.069 0.000 1.181 48 A CA 1.326 53.337 52.037 -0.044 0.000 0.620 48 A CB -0.609 18.372 19.000 -0.032 0.000 0.819 48 A HN 0.518 nan 8.150 nan 0.000 0.442 49 Q N -0.418 119.295 119.800 -0.144 0.000 2.124 49 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 49 Q C 1.903 177.793 176.000 -0.182 0.000 0.977 49 Q CA 1.430 57.072 55.803 -0.269 0.000 0.850 49 Q CB -0.277 28.043 28.738 -0.698 0.000 0.901 49 Q HN 0.674 nan 8.270 nan 0.000 0.429 50 L N -1.301 119.830 121.223 -0.153 0.000 2.341 50 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 50 L C 1.285 178.090 176.870 -0.108 0.000 1.115 50 L CA 0.494 55.259 54.840 -0.125 0.000 0.820 50 L CB -0.267 41.712 42.059 -0.134 0.000 0.944 50 L HN 0.451 nan 8.230 nan 0.000 0.452 51 G N 1.030 109.783 108.800 -0.079 0.000 2.160 51 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 51 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 51 G C -0.077 174.764 174.900 -0.100 0.000 1.008 51 G CA 0.135 45.193 45.100 -0.070 0.000 0.724 51 G HN 0.262 nan 8.290 nan 0.000 0.514 52 L N 0.564 121.722 121.223 -0.107 0.000 2.431 52 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 52 L C -1.854 175.025 176.870 0.015 0.000 0.978 52 L CA -2.414 52.353 54.840 -0.123 0.000 0.822 52 L CB 2.561 44.379 42.059 -0.402 0.000 1.310 52 L HN -0.077 nan 8.230 nan 0.000 0.409 53 P HA 0.095 nan 4.420 nan 0.000 0.271 53 P C -0.420 176.961 177.300 0.136 0.000 1.233 53 P CA -0.351 62.793 63.100 0.073 0.000 0.789 53 P CB 0.688 32.422 31.700 0.056 0.000 0.951 54 A N 0.803 123.666 122.820 0.071 0.000 2.475 54 A HA 0.402 4.722 4.320 -0.000 0.000 0.239 54 A C 0.539 178.123 177.584 0.002 0.000 1.087 54 A CA 0.709 52.768 52.037 0.037 0.000 0.779 54 A CB -0.565 18.434 19.000 -0.001 0.000 1.036 54 A HN 0.672 nan 8.150 nan 0.000 0.506 55 T N -0.981 113.501 114.554 -0.119 0.000 2.932 55 T HA 0.460 4.810 4.350 -0.000 0.000 0.318 55 T C 0.290 174.861 174.700 -0.216 0.000 1.265 55 T CA -0.170 61.814 62.100 -0.193 0.000 1.036 55 T CB 1.032 69.653 68.868 -0.412 0.000 1.209 55 T HN 0.771 nan 8.240 nan 0.000 0.484 56 K N 2.241 122.548 120.400 -0.155 0.000 2.358 56 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 56 K C 0.701 177.213 176.600 -0.146 0.000 1.025 56 K CA -0.076 56.129 56.287 -0.137 0.000 1.104 56 K CB 0.090 32.543 32.500 -0.078 0.000 0.855 56 K HN 0.282 nan 8.250 nan 0.000 0.531 57 N N 0.951 119.547 118.700 -0.173 0.000 2.457 57 N HA 0.012 4.752 4.740 -0.000 0.000 0.180 57 N C -0.614 174.789 175.510 -0.178 0.000 1.050 57 N CA 0.446 53.415 53.050 -0.135 0.000 0.906 57 N CB 0.478 38.904 38.487 -0.103 0.000 0.968 57 N HN 0.004 nan 8.380 nan 0.000 0.445 58 V N -0.983 118.732 119.914 -0.332 0.000 2.932 58 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 58 V C -0.681 175.079 176.094 -0.558 0.000 1.147 58 V CA -0.937 61.098 62.300 -0.442 0.000 0.951 58 V CB 2.107 33.608 31.823 -0.537 0.000 1.031 58 V HN -0.177 nan 8.190 nan 0.000 0.426 59 S N 1.257 116.487 115.700 -0.784 0.000 2.599 59 S HA 0.885 5.355 4.470 -0.000 0.000 0.287 59 S C -1.140 172.859 174.600 -1.002 0.000 1.105 59 S CA -0.718 56.921 58.200 -0.934 0.000 0.899 59 S CB 1.940 64.368 63.200 -1.286 0.000 1.100 59 S HN 1.183 nan 8.310 nan 0.000 0.482 60 H N -0.530 118.131 119.070 -0.682 0.000 3.016 60 H HA 0.862 5.418 4.556 -0.000 0.000 0.362 60 H C -1.528 173.841 175.328 0.068 0.000 1.233 60 H CA -1.121 54.785 56.048 -0.238 0.000 1.124 60 H CB 1.118 30.860 29.762 -0.032 0.000 1.850 60 H HN 0.528 nan 8.280 nan 0.000 0.549 61 L N 1.612 123.045 121.223 0.351 0.000 2.513 61 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 61 L C -1.966 175.159 176.870 0.425 0.000 0.945 61 L CA -0.605 54.395 54.840 0.267 0.000 0.848 61 L CB 2.014 44.259 42.059 0.310 0.000 1.334 61 L HN 0.813 nan 8.230 nan 0.000 0.407 62 I N 3.494 124.243 120.570 0.298 0.000 2.315 62 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 62 I C -0.044 176.217 176.117 0.239 0.000 1.006 62 I CA -0.120 61.355 61.300 0.293 0.000 1.265 62 I CB 1.549 39.684 38.000 0.224 0.000 1.387 62 I HN 0.643 nan 8.210 nan 0.000 0.475 63 S N 5.224 121.110 115.700 0.310 0.000 2.548 63 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 63 S C -0.402 174.332 174.600 0.223 0.000 1.129 63 S CA -0.557 57.772 58.200 0.215 0.000 0.931 63 S CB 1.131 64.409 63.200 0.131 0.000 1.068 63 S HN 0.610 nan 8.310 nan 0.000 0.480 64 Q N 3.363 123.241 119.800 0.129 0.000 2.395 64 Q HA -0.251 4.089 4.340 -0.000 0.000 0.326 64 Q C 0.181 176.236 176.000 0.092 0.000 1.302 64 Q CA 1.511 57.373 55.803 0.098 0.000 0.949 64 Q CB -2.178 26.616 28.738 0.094 0.000 1.204 64 Q HN 0.996 nan 8.270 nan 0.000 0.444 65 Q N -3.394 116.461 119.800 0.091 0.000 2.416 65 Q HA -0.243 4.097 4.340 -0.000 0.000 0.235 65 Q C -0.231 175.789 176.000 0.034 0.000 0.773 65 Q CA 1.680 57.522 55.803 0.064 0.000 1.286 65 Q CB -0.795 27.968 28.738 0.040 0.000 1.556 65 Q HN 0.560 nan 8.270 nan 0.000 0.650 66 R N 0.169 120.694 120.500 0.042 0.000 2.711 66 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 66 R C -0.698 175.564 176.300 -0.064 0.000 0.968 66 R CA -0.650 55.385 56.100 -0.109 0.000 0.924 66 R CB 2.518 32.648 30.300 -0.284 0.000 1.162 66 R HN -0.003 nan 8.270 nan 0.000 0.465 67 V N 3.433 123.243 119.914 -0.173 0.000 2.547 67 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 67 V C -1.362 174.658 176.094 -0.124 0.000 1.040 67 V CA -0.491 61.837 62.300 0.046 0.000 0.913 67 V CB 1.081 32.998 31.823 0.155 0.000 0.992 67 V HN 0.556 nan 8.190 nan 0.000 0.449 68 F N 4.730 124.844 119.950 0.273 0.000 2.507 68 F HA 0.690 5.217 4.527 0.000 0.000 0.325 68 F C -0.128 176.001 175.800 0.548 0.000 1.116 68 F CA -0.764 57.460 58.000 0.374 0.000 0.930 68 F CB 2.247 41.470 39.000 0.373 0.000 1.146 68 F HN 0.230 nan 8.300 nan 0.000 0.447 69 V N 2.795 123.129 119.914 0.700 0.000 2.540 69 V HA 0.519 4.638 4.120 -0.000 0.000 0.302 69 V C -1.168 175.197 176.094 0.452 0.000 1.035 69 V CA -0.873 61.641 62.300 0.357 0.000 0.873 69 V CB 1.496 33.371 31.823 0.087 0.000 0.992 69 V HN 0.817 nan 8.190 nan 0.000 0.428 70 W N 3.627 124.984 121.300 0.096 0.000 3.062 70 W HA 0.955 5.614 4.660 -0.000 0.000 0.336 70 W C -0.830 175.822 176.519 0.222 0.000 1.224 70 W CA -0.983 56.516 57.345 0.256 0.000 1.159 70 W CB 1.604 31.196 29.460 0.219 0.000 1.454 70 W HN 0.785 nan 8.180 nan 0.000 0.569 71 A N 2.022 125.178 122.820 0.559 0.000 2.594 71 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 71 A C -1.317 176.456 177.584 0.315 0.000 1.071 71 A CA -1.175 51.070 52.037 0.346 0.000 0.685 71 A CB 1.706 20.927 19.000 0.369 0.000 1.285 71 A HN 0.537 nan 8.150 nan 0.000 0.405 72 K N 1.364 121.896 120.400 0.220 0.000 2.451 72 K HA 0.155 4.475 4.320 -0.000 0.000 0.280 72 K C 0.313 176.988 176.600 0.124 0.000 1.020 72 K CA 0.424 56.810 56.287 0.166 0.000 1.008 72 K CB 0.231 32.803 32.500 0.120 0.000 0.917 72 K HN 0.729 nan 8.250 nan 0.000 0.478 73 E N 2.857 123.119 120.200 0.105 0.000 2.398 73 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 73 E C -0.546 176.084 176.600 0.049 0.000 1.046 73 E CA 0.141 56.582 56.400 0.069 0.000 0.908 73 E CB 0.502 30.236 29.700 0.058 0.000 0.963 73 E HN 0.263 nan 8.360 nan 0.000 0.431 74 K N 3.308 123.727 120.400 0.032 0.000 2.536 74 K HA 0.365 4.685 4.320 -0.000 0.000 0.269 74 K C -2.666 173.941 176.600 0.012 0.000 0.965 74 K CA -2.112 54.190 56.287 0.025 0.000 0.860 74 K CB 1.219 33.735 32.500 0.027 0.000 1.423 74 K HN 0.369 nan 8.250 nan 0.000 0.438 75 P HA 0.035 nan 4.420 nan 0.000 0.261 75 P C 0.742 178.040 177.300 -0.003 0.000 1.183 75 P CA 0.876 63.978 63.100 0.002 0.000 0.761 75 P CB 0.158 31.860 31.700 0.003 0.000 0.785 76 G N 2.290 111.084 108.800 -0.010 0.000 2.184 76 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 76 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 76 G C 0.673 175.559 174.900 -0.024 0.000 0.975 76 G CA 0.334 45.424 45.100 -0.016 0.000 0.642 76 G HN 0.569 nan 8.290 nan 0.000 0.536 77 L N 0.119 121.328 121.223 -0.023 0.000 2.046 77 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 77 L C 2.633 179.459 176.870 -0.074 0.000 1.077 77 L CA 3.271 58.087 54.840 -0.040 0.000 0.747 77 L CB -0.456 41.587 42.059 -0.026 0.000 0.896 77 L HN 0.433 nan 8.230 nan 0.000 0.432 78 M N -0.391 119.170 119.600 -0.065 0.000 2.117 78 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 78 M C 2.071 178.328 176.300 -0.073 0.000 1.065 78 M CA 2.066 57.318 55.300 -0.080 0.000 1.114 78 M CB -1.118 31.449 32.600 -0.055 0.000 1.361 78 M HN 0.245 nan 8.290 nan 0.000 0.408 79 G N -0.849 107.920 108.800 -0.053 0.000 2.422 79 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 79 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 79 G C 1.541 176.414 174.900 -0.046 0.000 1.146 79 G CA 0.963 46.037 45.100 -0.044 0.000 0.769 79 G HN 0.674 nan 8.290 nan 0.000 0.547 80 A N 0.530 123.321 122.820 -0.049 0.000 1.898 80 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 80 A C 2.434 179.979 177.584 -0.066 0.000 1.181 80 A CA 1.171 53.180 52.037 -0.046 0.000 0.620 80 A CB -0.395 18.581 19.000 -0.040 0.000 0.819 80 A HN 0.345 nan 8.150 nan 0.000 0.442 81 L N -0.621 120.539 121.223 -0.106 0.000 2.017 81 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 81 L C 2.597 179.409 176.870 -0.097 0.000 1.073 81 L CA 1.195 55.946 54.840 -0.147 0.000 0.745 81 L CB -0.578 41.319 42.059 -0.269 0.000 0.894 81 L HN 0.380 nan 8.230 nan 0.000 0.432 82 L N -0.400 120.778 121.223 -0.076 0.000 2.012 82 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 82 L C 2.674 179.523 176.870 -0.035 0.000 1.073 82 L CA 1.609 56.422 54.840 -0.046 0.000 0.748 82 L CB -0.567 41.470 42.059 -0.037 0.000 0.891 82 L HN 0.356 nan 8.230 nan 0.000 0.431 83 E N 0.142 120.321 120.200 -0.035 0.000 2.077 83 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 83 E C 2.094 178.679 176.600 -0.025 0.000 0.989 83 E CA 1.370 57.755 56.400 -0.025 0.000 0.800 83 E CB -0.004 29.682 29.700 -0.023 0.000 0.746 83 E HN 0.544 nan 8.360 nan 0.000 0.452 84 Q N -0.206 119.575 119.800 -0.031 0.000 2.435 84 Q HA -0.025 4.315 4.340 -0.000 0.000 0.207 84 Q C 1.466 177.448 176.000 -0.029 0.000 0.956 84 Q CA 1.060 56.847 55.803 -0.027 0.000 0.917 84 Q CB 0.375 29.098 28.738 -0.025 0.000 0.997 84 Q HN 0.234 nan 8.270 nan 0.000 0.497 85 S N -1.621 114.059 115.700 -0.033 0.000 2.602 85 S HA 0.308 4.778 4.470 -0.000 0.000 0.240 85 S C 1.053 175.641 174.600 -0.019 0.000 0.992 85 S CA 0.035 58.216 58.200 -0.031 0.000 0.971 85 S CB 0.683 63.860 63.200 -0.038 0.000 0.855 85 S HN 0.374 nan 8.310 nan 0.000 0.481 86 G N 2.154 110.944 108.800 -0.018 0.000 2.305 86 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 86 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 86 G C 0.088 174.984 174.900 -0.005 0.000 1.036 86 G CA 0.184 45.277 45.100 -0.011 0.000 0.887 86 G HN 0.561 nan 8.290 nan 0.000 0.505 87 D N -1.944 118.452 120.400 -0.007 0.000 3.012 87 D HA -0.230 4.409 4.640 -0.000 0.000 0.222 87 D C 1.610 177.918 176.300 0.013 0.000 1.167 87 D CA 1.985 55.985 54.000 -0.000 0.000 0.854 87 D CB -1.492 39.309 40.800 0.002 0.000 1.107 87 D HN 1.227 nan 8.370 nan 0.000 0.421 88 S N -1.711 113.997 115.700 0.014 0.000 2.497 88 S HA 0.380 4.850 4.470 -0.000 0.000 0.218 88 S C 1.118 175.755 174.600 0.063 0.000 1.023 88 S CA 0.356 58.576 58.200 0.033 0.000 0.913 88 S CB 0.567 63.781 63.200 0.023 0.000 0.800 88 S HN 0.478 nan 8.310 nan 0.000 0.505 89 A N 2.121 124.971 122.820 0.051 0.000 2.477 89 A HA 0.540 4.860 4.320 -0.000 0.000 0.246 89 A C -0.064 177.618 177.584 0.163 0.000 1.078 89 A CA -0.225 51.873 52.037 0.102 0.000 0.770 89 A CB -0.178 18.832 19.000 0.017 0.000 1.011 89 A HN 0.602 nan 8.150 nan 0.000 0.494 90 L N 3.859 125.259 121.223 0.295 0.000 2.272 90 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 90 L C -0.485 176.562 176.870 0.295 0.000 1.045 90 L CA 0.016 54.993 54.840 0.229 0.000 0.842 90 L CB 0.208 42.369 42.059 0.170 0.000 1.224 90 L HN 0.607 nan 8.230 nan 0.000 0.430 91 L N 2.505 123.847 121.223 0.199 0.000 2.303 91 L HA 0.952 5.292 4.340 -0.000 0.000 0.266 91 L C 0.079 177.032 176.870 0.137 0.000 1.011 91 L CA -0.471 54.490 54.840 0.201 0.000 0.818 91 L CB 2.005 44.128 42.059 0.107 0.000 1.326 91 L HN 0.659 nan 8.230 nan 0.000 0.435 92 A N 1.066 123.976 122.820 0.150 0.000 2.525 92 A HA 0.894 5.214 4.320 -0.000 0.000 0.291 92 A C -1.262 176.393 177.584 0.117 0.000 1.268 92 A CA -0.628 51.478 52.037 0.115 0.000 0.712 92 A CB 2.096 21.162 19.000 0.110 0.000 1.320 92 A HN 0.671 nan 8.150 nan 0.000 0.456 93 R N -1.329 119.228 120.500 0.095 0.000 2.808 93 R HA 0.697 5.037 4.340 -0.000 0.000 0.272 93 R C -2.056 174.286 176.300 0.070 0.000 0.995 93 R CA -0.510 55.640 56.100 0.084 0.000 0.917 93 R CB 2.469 32.803 30.300 0.056 0.000 1.217 93 R HN 0.537 nan 8.270 nan 0.000 0.471 94 V N 2.131 122.078 119.914 0.055 0.000 2.588 94 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 94 V C -0.834 175.268 176.094 0.013 0.000 1.042 94 V CA -0.659 61.654 62.300 0.022 0.000 0.877 94 V CB 1.856 33.671 31.823 -0.014 0.000 0.996 94 V HN 0.670 nan 8.190 nan 0.000 0.425 95 E N 3.661 123.865 120.200 0.006 0.000 2.278 95 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 95 E C -0.584 176.014 176.600 -0.004 0.000 0.890 95 E CA -0.568 55.835 56.400 0.005 0.000 0.770 95 E CB 1.770 31.477 29.700 0.012 0.000 1.212 95 E HN 0.746 nan 8.360 nan 0.000 0.415 96 N N 1.787 120.482 118.700 -0.008 0.000 2.721 96 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 96 N C 0.796 176.295 175.510 -0.020 0.000 1.072 96 N CA 1.348 54.391 53.050 -0.012 0.000 0.710 96 N CB -1.091 37.392 38.487 -0.006 0.000 0.993 96 N HN 0.992 nan 8.380 nan 0.000 0.547 97 G N -1.331 107.450 108.800 -0.031 0.000 2.179 97 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 97 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 97 G C 0.001 174.879 174.900 -0.037 0.000 0.977 97 G CA 0.590 45.663 45.100 -0.044 0.000 0.641 97 G HN 0.439 nan 8.290 nan 0.000 0.533 98 R N -0.529 119.959 120.500 -0.020 0.000 2.589 98 R HA 0.631 4.971 4.340 -0.000 0.000 0.293 98 R C -0.297 176.007 176.300 0.007 0.000 0.963 98 R CA -1.306 54.790 56.100 -0.006 0.000 0.905 98 R CB 1.513 31.814 30.300 0.001 0.000 1.144 98 R HN 0.260 nan 8.270 nan 0.000 0.459 99 L N 3.554 124.789 121.223 0.020 0.000 2.360 99 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 99 L C -0.794 176.101 176.870 0.043 0.000 1.121 99 L CA 0.319 55.185 54.840 0.043 0.000 0.845 99 L CB 0.257 42.356 42.059 0.065 0.000 1.143 99 L HN 0.450 nan 8.230 nan 0.000 0.452 100 L N 3.967 125.220 121.223 0.050 0.000 2.362 100 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 100 L C -0.379 176.529 176.870 0.063 0.000 1.002 100 L CA -1.190 53.681 54.840 0.050 0.000 0.818 100 L CB 1.859 43.945 42.059 0.044 0.000 1.298 100 L HN 0.632 nan 8.230 nan 0.000 0.420 101 D N -0.928 119.514 120.400 0.071 0.000 2.414 101 D HA 0.057 4.697 4.640 -0.000 0.000 0.259 101 D C 1.165 177.519 176.300 0.090 0.000 1.269 101 D CA -0.023 54.030 54.000 0.089 0.000 1.028 101 D CB 0.344 41.208 40.800 0.106 0.000 1.093 101 D HN 0.680 nan 8.370 nan 0.000 0.545 102 T N -4.087 110.520 114.554 0.089 0.000 2.915 102 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 102 T C 1.226 175.888 174.700 -0.063 0.000 1.071 102 T CA 0.906 63.004 62.100 -0.004 0.000 1.132 102 T CB -0.562 68.271 68.868 -0.058 0.000 0.878 102 T HN 0.458 nan 8.240 nan 0.000 0.479 103 H N 1.076 120.157 119.070 0.018 0.000 2.533 103 H HA 0.328 4.884 4.556 0.000 0.000 0.271 103 H C 1.931 177.267 175.328 0.014 0.000 1.000 103 H CA 0.224 56.281 56.048 0.014 0.000 1.149 103 H CB -0.094 29.676 29.762 0.013 0.000 1.375 103 H HN 0.627 nan 8.280 nan 0.000 0.582 104 G N 1.762 110.628 108.800 0.110 0.000 2.148 104 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 104 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 104 G C 0.214 175.152 174.900 0.064 0.000 0.981 104 G CA -0.175 44.967 45.100 0.069 0.000 0.670 104 G HN 0.346 nan 8.290 nan 0.000 0.528 105 R N -0.211 120.334 120.500 0.075 0.000 2.404 105 R HA 0.564 4.904 4.340 -0.000 0.000 0.291 105 R C 0.711 177.035 176.300 0.039 0.000 1.025 105 R CA -0.840 55.288 56.100 0.047 0.000 0.991 105 R CB 0.942 31.264 30.300 0.036 0.000 1.053 105 R HN 0.219 nan 8.270 nan 0.000 0.479 106 R N 1.685 122.202 120.500 0.028 0.000 2.623 106 R HA 0.114 4.454 4.340 -0.000 0.000 0.271 106 R C -0.177 176.137 176.300 0.024 0.000 1.043 106 R CA 0.424 56.539 56.100 0.025 0.000 1.083 106 R CB 0.403 30.714 30.300 0.017 0.000 0.974 106 R HN 0.483 nan 8.270 nan 0.000 0.436 107 I N 2.024 122.611 120.570 0.028 0.000 2.330 107 I HA 0.116 4.286 4.170 -0.000 0.000 0.289 107 I C -0.037 176.094 176.117 0.023 0.000 1.001 107 I CA -0.162 61.153 61.300 0.025 0.000 1.193 107 I CB 1.989 40.007 38.000 0.031 0.000 1.345 107 I HN 0.548 nan 8.210 nan 0.000 0.461 108 S N 7.554 123.265 115.700 0.017 0.000 4.183 108 S HA 0.309 4.779 4.470 -0.000 0.000 0.195 108 S C -0.081 174.530 174.600 0.018 0.000 1.421 108 S CA -0.390 57.819 58.200 0.015 0.000 0.920 108 S CB -1.039 62.167 63.200 0.010 0.000 1.525 108 S HN 0.478 nan 8.310 nan 0.000 0.447 109 I N -1.819 118.768 120.570 0.028 0.000 2.740 109 I HA 0.602 4.772 4.170 -0.000 0.000 0.303 109 I C -0.131 176.008 176.117 0.037 0.000 1.044 109 I CA -0.644 60.679 61.300 0.039 0.000 1.064 109 I CB 1.579 39.615 38.000 0.061 0.000 1.249 109 I HN -0.162 nan 8.210 nan 0.000 0.433 110 T N 5.945 120.518 114.554 0.031 0.000 2.749 110 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 110 T C 0.123 174.820 174.700 -0.004 0.000 0.936 110 T CA -0.242 61.861 62.100 0.005 0.000 1.060 110 T CB 0.215 69.082 68.868 -0.003 0.000 0.904 110 T HN 0.391 nan 8.240 nan 0.000 0.500 111 L N 5.220 126.412 121.223 -0.052 0.000 2.417 111 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 111 L C -1.719 175.008 176.870 -0.238 0.000 1.158 111 L CA -2.148 52.597 54.840 -0.157 0.000 0.819 111 L CB 0.055 42.007 42.059 -0.177 0.000 1.112 111 L HN 0.381 nan 8.230 nan 0.000 0.458 112 P HA -0.043 nan 4.420 nan 0.000 0.265 112 P C 0.097 177.215 177.300 -0.304 0.000 1.187 112 P CA 0.038 62.922 63.100 -0.360 0.000 0.766 112 P CB 0.741 32.117 31.700 -0.541 0.000 0.820 113 A N 2.960 125.659 122.820 -0.202 0.000 2.019 113 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 113 A C 2.021 179.493 177.584 -0.187 0.000 1.164 113 A CA 1.630 53.569 52.037 -0.163 0.000 0.644 113 A CB -1.244 17.692 19.000 -0.105 0.000 0.805 113 A HN 0.483 nan 8.150 nan 0.000 0.449 114 V N 0.709 120.497 119.914 -0.209 0.000 2.970 114 V HA -0.011 4.109 4.120 -0.000 0.000 0.260 114 V C 0.592 176.489 176.094 -0.330 0.000 1.100 114 V CA 0.420 62.611 62.300 -0.182 0.000 1.122 114 V CB -0.592 31.178 31.823 -0.089 0.000 0.721 114 V HN 0.410 nan 8.190 nan 0.000 0.483 115 I N 3.621 123.871 120.570 -0.534 0.000 2.664 115 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 115 I C -1.789 174.066 176.117 -0.436 0.000 1.154 115 I CA -1.378 59.455 61.300 -0.779 0.000 1.402 115 I CB -0.334 37.216 38.000 -0.750 0.000 1.395 115 I HN 0.242 nan 8.210 nan 0.000 0.545 116 P HA 0.271 nan 4.420 nan 0.000 0.278 116 P C -0.489 176.745 177.300 -0.111 0.000 1.266 116 P CA -0.528 62.480 63.100 -0.153 0.000 0.807 116 P CB 0.890 32.567 31.700 -0.038 0.000 1.094 117 D N -0.379 119.990 120.400 -0.052 0.000 2.358 117 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 117 D C 0.245 176.551 176.300 0.010 0.000 1.163 117 D CA 0.249 54.235 54.000 -0.024 0.000 0.945 117 D CB 0.007 40.798 40.800 -0.015 0.000 1.152 117 D HN 0.361 nan 8.370 nan 0.000 0.451 118 Q N -1.872 117.941 119.800 0.023 0.000 2.463 118 Q HA -0.157 4.183 4.340 -0.000 0.000 0.299 118 Q C -0.669 175.376 176.000 0.076 0.000 1.353 118 Q CA 0.183 56.012 55.803 0.043 0.000 0.828 118 Q CB -1.580 27.182 28.738 0.039 0.000 1.157 118 Q HN 0.322 nan 8.270 nan 0.000 0.436 119 V N -3.422 116.547 119.914 0.091 0.000 2.960 119 V HA 0.764 4.884 4.120 -0.000 0.000 0.315 119 V C 0.261 176.457 176.094 0.170 0.000 1.087 119 V CA -1.220 61.180 62.300 0.167 0.000 0.982 119 V CB 2.270 34.233 31.823 0.233 0.000 1.039 119 V HN 0.244 nan 8.190 nan 0.000 0.437 120 I N 2.962 123.659 120.570 0.213 0.000 2.428 120 I HA 0.564 4.734 4.170 -0.000 0.000 0.296 120 I C -0.357 175.987 176.117 0.377 0.000 0.985 120 I CA -0.382 61.036 61.300 0.197 0.000 1.260 120 I CB 1.690 39.730 38.000 0.066 0.000 1.389 120 I HN 0.657 nan 8.210 nan 0.000 0.484 121 I N 4.656 125.447 120.570 0.367 0.000 2.769 121 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 121 I C -1.897 174.557 176.117 0.562 0.000 1.128 121 I CA -0.545 61.074 61.300 0.533 0.000 1.031 121 I CB 2.467 40.720 38.000 0.421 0.000 1.235 121 I HN 0.677 nan 8.210 nan 0.000 0.423 122 W N 8.946 130.507 121.300 0.435 0.000 2.600 122 W HA 0.653 5.313 4.660 0.000 0.000 0.325 122 W C -1.660 174.954 176.519 0.158 0.000 1.034 122 W CA -0.860 56.657 57.345 0.286 0.000 1.226 122 W CB 1.502 31.183 29.460 0.369 0.000 1.379 122 W HN 0.350 nan 8.180 nan 0.000 0.466 123 M N 7.228 126.592 119.600 -0.394 0.000 2.197 123 M HA 0.366 4.846 4.480 -0.000 0.000 0.301 123 M C -1.647 174.094 176.300 -0.931 0.000 0.987 123 M CA -0.258 54.632 55.300 -0.683 0.000 0.921 123 M CB 1.271 33.523 32.600 -0.580 0.000 1.569 123 M HN 0.671 nan 8.290 nan 0.000 0.431 124 N N 0.000 118.074 118.700 -1.043 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 52.545 53.050 -0.841 0.000 0.885 124 N CB 0.000 37.684 38.487 -1.339 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667