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 1xwv_1_B DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFMKcPL VKGQQYDAKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL VGDNGVLAcA IATHAKIRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 54.024 54.000 0.041 0.000 0.868 1 D CB 0.000 40.873 40.800 0.122 0.000 0.688 2 Q N 0.801 120.569 119.800 -0.054 0.000 2.364 2 Q HA 0.470 4.810 4.340 0.000 0.000 0.267 2 Q C -0.520 175.417 176.000 -0.105 0.000 0.999 2 Q CA -0.282 55.483 55.803 -0.064 0.000 0.886 2 Q CB 0.868 29.564 28.738 -0.071 0.000 1.243 2 Q HN 0.405 nan 8.270 nan 0.000 0.415 3 V N 0.135 120.022 119.914 -0.046 0.000 2.960 3 V HA 0.528 4.648 4.120 0.000 0.000 0.315 3 V C -0.901 175.193 176.094 0.001 0.000 1.087 3 V CA -1.175 61.108 62.300 -0.027 0.000 0.982 3 V CB 2.065 33.913 31.823 0.040 0.000 1.039 3 V HN 0.709 nan 8.190 nan 0.000 0.437 4 D N 2.193 122.610 120.400 0.028 0.000 2.264 4 D HA 0.618 5.258 4.640 0.000 0.000 0.250 4 D C 0.056 176.426 176.300 0.116 0.000 1.113 4 D CA 0.159 54.197 54.000 0.063 0.000 0.871 4 D CB 1.792 42.633 40.800 0.069 0.000 1.167 4 D HN 0.961 nan 8.370 nan 0.000 0.447 5 V N -1.108 118.844 119.914 0.063 0.000 3.130 5 V HA 0.629 4.749 4.120 0.000 0.000 0.310 5 V C -0.958 175.146 176.094 0.016 0.000 1.158 5 V CA -1.079 61.243 62.300 0.037 0.000 1.029 5 V CB 2.715 34.550 31.823 0.020 0.000 1.057 5 V HN 0.166 nan 8.190 nan 0.000 0.436 6 K N 1.864 122.260 120.400 -0.008 0.000 2.265 6 K HA 0.427 4.747 4.320 0.000 0.000 0.267 6 K C -0.752 175.835 176.600 -0.022 0.000 0.994 6 K CA -0.241 56.038 56.287 -0.014 0.000 0.860 6 K CB 1.664 34.148 32.500 -0.026 0.000 1.099 6 K HN 0.979 nan 8.250 nan 0.000 0.448 7 D N 2.250 122.641 120.400 -0.015 0.000 2.389 7 D HA 0.023 4.663 4.640 0.000 0.000 0.247 7 D C -0.057 176.227 176.300 -0.027 0.000 1.128 7 D CA -0.184 53.804 54.000 -0.021 0.000 0.884 7 D CB 0.810 41.604 40.800 -0.010 0.000 1.194 7 D HN 0.619 nan 8.370 nan 0.000 0.441 8 c N 2.844 121.422 118.600 -0.037 0.000 2.638 8 c HA 0.820 5.390 4.570 0.000 0.000 0.282 8 c C 0.657 174.724 174.090 -0.037 0.000 1.473 8 c CA -0.208 56.098 56.329 -0.039 0.000 1.781 8 c CB -1.102 41.379 42.510 -0.048 0.000 2.780 8 c HN 0.601 nan 8.230 nan 0.000 0.531 9 A N 1.379 124.181 122.820 -0.030 0.000 1.790 9 A HA 0.297 4.617 4.320 0.000 0.000 0.156 9 A C 1.089 178.665 177.584 -0.015 0.000 1.550 9 A CA 0.219 52.240 52.037 -0.026 0.000 2.855 9 A CB -0.576 18.401 19.000 -0.037 0.000 3.052 9 A HN 0.144 nan 8.150 nan 0.000 1.297 10 N N 0.392 119.085 118.700 -0.011 0.000 2.006 10 N HA -0.106 4.634 4.740 0.000 0.000 0.196 10 N C 0.168 175.686 175.510 0.013 0.000 1.057 10 N CA 1.948 55.001 53.050 0.005 0.000 0.853 10 N CB -0.522 37.974 38.487 0.015 0.000 1.051 10 N HN 0.664 nan 8.380 nan 0.000 0.423 11 N N -1.386 117.324 118.700 0.016 0.000 3.127 11 N HA -0.144 4.596 4.740 0.000 0.000 0.243 11 N C 0.147 175.686 175.510 0.048 0.000 1.090 11 N CA 0.597 53.661 53.050 0.024 0.000 0.841 11 N CB -0.983 37.516 38.487 0.020 0.000 1.115 11 N HN 0.384 nan 8.380 nan 0.000 0.542 12 E N 0.380 120.615 120.200 0.059 0.000 2.204 12 E HA -0.039 4.311 4.350 0.000 0.000 0.194 12 E C 0.358 177.064 176.600 0.176 0.000 0.989 12 E CA 0.630 57.102 56.400 0.121 0.000 0.824 12 E CB 0.328 30.101 29.700 0.122 0.000 0.756 12 E HN 0.262 nan 8.360 nan 0.000 0.477 13 I N 2.133 122.767 120.570 0.108 0.000 2.471 13 I HA 0.001 4.171 4.170 0.000 0.000 0.286 13 I C 0.917 177.092 176.117 0.096 0.000 1.079 13 I CA 0.381 61.752 61.300 0.119 0.000 1.398 13 I CB 1.326 39.349 38.000 0.039 0.000 1.403 13 I HN 0.093 nan 8.210 nan 0.000 0.530 14 K N 4.570 125.037 120.400 0.111 0.000 2.370 14 K HA 0.216 4.536 4.320 0.000 0.000 0.194 14 K C 0.358 176.989 176.600 0.052 0.000 1.070 14 K CA 0.301 56.629 56.287 0.069 0.000 0.998 14 K CB 0.874 33.410 32.500 0.060 0.000 0.911 14 K HN 0.513 nan 8.250 nan 0.000 0.533 15 K N 0.234 120.673 120.400 0.064 0.000 2.589 15 K HA 0.284 4.604 4.320 0.000 0.000 0.265 15 K C -1.854 174.778 176.600 0.052 0.000 0.935 15 K CA -0.392 55.921 56.287 0.044 0.000 0.850 15 K CB 1.884 34.404 32.500 0.033 0.000 1.372 15 K HN -0.243 nan 8.250 nan 0.000 0.420 16 V N 4.637 124.572 119.914 0.035 0.000 2.638 16 V HA 0.574 4.694 4.120 0.000 0.000 0.306 16 V C -0.619 175.488 176.094 0.021 0.000 1.052 16 V CA -0.681 61.641 62.300 0.036 0.000 0.885 16 V CB 1.788 33.632 31.823 0.034 0.000 0.999 16 V HN 0.784 nan 8.190 nan 0.000 0.424 17 M N 4.300 123.911 119.600 0.018 0.000 2.530 17 M HA 0.748 5.228 4.480 0.000 0.000 0.307 17 M C -1.438 174.847 176.300 -0.025 0.000 1.161 17 M CA -0.864 54.437 55.300 0.001 0.000 0.903 17 M CB 2.656 35.258 32.600 0.004 0.000 1.711 17 M HN 0.346 nan 8.290 nan 0.000 0.451 18 V N 1.250 121.141 119.914 -0.038 0.000 2.525 18 V HA 0.250 4.370 4.120 0.000 0.000 0.299 18 V C -1.061 174.981 176.094 -0.085 0.000 1.034 18 V CA -0.980 61.247 62.300 -0.122 0.000 0.863 18 V CB 2.028 33.806 31.823 -0.075 0.000 0.999 18 V HN 0.729 nan 8.190 nan 0.000 0.423 19 D N 3.811 124.136 120.400 -0.125 0.000 2.451 19 D HA 0.406 5.046 4.640 0.000 0.000 0.254 19 D C 1.205 177.501 176.300 -0.007 0.000 1.204 19 D CA 2.029 55.998 54.000 -0.052 0.000 0.896 19 D CB 0.874 41.641 40.800 -0.056 0.000 1.136 19 D HN 1.061 nan 8.370 nan 0.000 0.499 20 G N 1.371 110.191 108.800 0.034 0.000 2.175 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 20 G C 0.377 175.330 174.900 0.089 0.000 0.982 20 G CA 0.151 45.292 45.100 0.068 0.000 0.641 20 G HN 0.630 nan 8.290 nan 0.000 0.527 21 c N -0.913 117.739 118.600 0.086 0.000 2.595 21 c HA 0.935 5.505 4.570 0.000 0.000 0.338 21 c C -0.042 174.137 174.090 0.148 0.000 1.219 21 c CA -0.415 55.981 56.329 0.112 0.000 1.811 21 c CB 1.786 44.364 42.510 0.113 0.000 2.313 21 c HN 0.668 nan 8.230 nan 0.000 0.499 22 H N -0.899 118.180 119.070 0.016 0.000 3.099 22 H HA 0.502 5.059 4.556 0.002 0.000 0.342 22 H C 0.456 175.768 175.328 -0.026 0.000 1.054 22 H CA 0.950 56.998 56.048 -0.001 0.000 1.328 22 H CB 0.897 30.658 29.762 -0.002 0.000 1.876 22 H HN 1.089 nan 8.280 nan 0.000 0.495 23 G N 2.496 111.053 108.800 -0.405 0.000 2.685 23 G HA2 -0.430 3.530 3.960 0.000 0.000 0.329 23 G HA3 -0.430 3.530 3.960 0.000 0.000 0.329 23 G C 1.112 175.913 174.900 -0.164 0.000 1.271 23 G CA 0.892 45.830 45.100 -0.271 0.000 1.003 23 G HN 0.988 nan 8.290 nan 0.000 0.549 24 S N 0.993 116.572 115.700 -0.201 0.000 2.557 24 S HA 0.286 4.756 4.470 0.000 0.000 0.223 24 S C 0.368 174.651 174.600 -0.528 0.000 0.969 24 S CA 0.804 58.692 58.200 -0.520 0.000 0.927 24 S CB -0.286 62.717 63.200 -0.329 0.000 0.806 24 S HN 0.504 nan 8.310 nan 0.000 0.489 25 D N 3.379 123.667 120.400 -0.186 0.000 2.382 25 D HA 0.254 4.894 4.640 0.000 0.000 0.240 25 D C -2.452 173.819 176.300 -0.047 0.000 1.146 25 D CA -1.337 52.621 54.000 -0.069 0.000 0.897 25 D CB 0.286 41.110 40.800 0.041 0.000 1.197 25 D HN 0.177 nan 8.370 nan 0.000 0.432 26 P HA -0.003 nan 4.420 nan 0.000 0.264 26 P C -0.438 176.908 177.300 0.076 0.000 1.193 26 P CA -0.158 62.984 63.100 0.070 0.000 0.763 26 P CB 0.396 32.129 31.700 0.053 0.000 0.810 27 c N 7.102 125.768 118.600 0.110 0.000 2.203 27 c HA 0.361 4.931 4.570 0.000 0.000 0.325 27 c C -0.064 174.078 174.090 0.086 0.000 1.156 27 c CA -0.874 55.528 56.329 0.121 0.000 1.597 27 c CB -1.641 40.975 42.510 0.176 0.000 2.148 27 c HN 0.385 nan 8.230 nan 0.000 0.472 28 I N 7.532 128.119 120.570 0.029 0.000 2.452 28 I HA 0.238 4.408 4.170 0.000 0.000 0.287 28 I C 0.448 176.466 176.117 -0.165 0.000 1.079 28 I CA -0.012 61.218 61.300 -0.117 0.000 1.387 28 I CB 0.355 38.217 38.000 -0.230 0.000 1.404 28 I HN 0.544 nan 8.210 nan 0.000 0.522 29 I N 6.567 127.054 120.570 -0.139 0.000 2.328 29 I HA 0.182 4.352 4.170 0.000 0.000 0.287 29 I C 0.166 176.194 176.117 -0.149 0.000 1.012 29 I CA -0.531 60.747 61.300 -0.036 0.000 1.195 29 I CB 0.502 38.511 38.000 0.015 0.000 1.350 29 I HN 0.392 nan 8.210 nan 0.000 0.464 30 H N 7.054 126.164 119.070 0.067 0.000 2.723 30 H HA 0.227 4.783 4.556 -0.000 0.000 0.294 30 H C 0.040 175.349 175.328 -0.033 0.000 1.079 30 H CA -0.556 55.504 56.048 0.020 0.000 1.411 30 H CB 0.701 30.477 29.762 0.024 0.000 1.439 30 H HN 0.563 nan 8.280 nan 0.000 0.474 31 R N 1.066 121.594 120.500 0.047 0.000 2.537 31 R HA 0.322 4.662 4.340 0.000 0.000 0.280 31 R C 0.696 176.976 176.300 -0.032 0.000 1.058 31 R CA 0.282 56.358 56.100 -0.040 0.000 1.057 31 R CB 0.347 30.627 30.300 -0.034 0.000 0.973 31 R HN 0.814 nan 8.270 nan 0.000 0.438 32 G N 1.248 109.993 108.800 -0.091 0.000 2.213 32 G HA2 -0.211 3.750 3.960 0.000 0.000 0.236 32 G HA3 -0.211 3.750 3.960 0.000 0.000 0.236 32 G C -0.258 174.603 174.900 -0.065 0.000 0.991 32 G CA -0.052 45.005 45.100 -0.071 0.000 0.629 32 G HN 0.551 nan 8.290 nan 0.000 0.517 33 K N 0.979 121.349 120.400 -0.051 0.000 2.221 33 K HA 0.581 4.901 4.320 0.000 0.000 0.243 33 K C -2.687 173.894 176.600 -0.032 0.000 0.968 33 K CA -1.919 54.357 56.287 -0.018 0.000 0.846 33 K CB 2.527 35.054 32.500 0.044 0.000 1.141 33 K HN 0.119 nan 8.250 nan 0.000 0.434 34 P HA 0.194 nan 4.420 nan 0.000 0.278 34 P C -0.964 176.431 177.300 0.158 0.000 1.238 34 P CA -0.280 62.843 63.100 0.038 0.000 0.794 34 P CB 0.469 32.188 31.700 0.032 0.000 0.955 35 F N 1.860 121.844 119.950 0.056 0.000 2.449 35 F HA 0.436 4.963 4.527 -0.000 0.000 0.342 35 F C -0.754 175.151 175.800 0.174 0.000 1.127 35 F CA -0.123 57.974 58.000 0.162 0.000 0.975 35 F CB 1.465 40.663 39.000 0.330 0.000 1.146 35 F HN 0.098 nan 8.300 nan 0.000 0.444 36 T N 7.782 122.106 114.554 -0.384 0.000 2.792 36 T HA 0.531 4.882 4.350 0.000 0.000 0.280 36 T C -1.112 173.330 174.700 -0.429 0.000 0.990 36 T CA -0.489 61.452 62.100 -0.264 0.000 0.960 36 T CB 1.274 70.081 68.868 -0.103 0.000 0.939 36 T HN 0.674 nan 8.240 nan 0.000 0.439 37 L N 2.685 123.794 121.223 -0.189 0.000 2.370 37 L HA 0.721 5.061 4.340 0.000 0.000 0.266 37 L C -0.761 176.131 176.870 0.036 0.000 1.002 37 L CA -0.621 54.160 54.840 -0.097 0.000 0.818 37 L CB 2.083 44.169 42.059 0.046 0.000 1.325 37 L HN 0.610 nan 8.230 nan 0.000 0.418 38 E N 3.192 123.412 120.200 0.032 0.000 2.256 38 E HA 0.727 5.077 4.350 0.000 0.000 0.268 38 E C -1.794 174.855 176.600 0.082 0.000 0.877 38 E CA -0.780 55.664 56.400 0.073 0.000 0.757 38 E CB 2.103 31.837 29.700 0.056 0.000 1.183 38 E HN 0.713 nan 8.360 nan 0.000 0.418 39 A N 4.107 127.002 122.820 0.126 0.000 2.374 39 A HA 0.547 4.867 4.320 0.000 0.000 0.305 39 A C -1.670 176.050 177.584 0.227 0.000 1.053 39 A CA -0.698 51.429 52.037 0.150 0.000 0.726 39 A CB 1.165 20.240 19.000 0.125 0.000 1.229 39 A HN 0.508 nan 8.150 nan 0.000 0.431 40 L N 3.805 125.137 121.223 0.182 0.000 2.272 40 L HA 0.877 5.217 4.340 0.000 0.000 0.289 40 L C -0.937 176.077 176.870 0.240 0.000 1.032 40 L CA -0.257 54.673 54.840 0.150 0.000 0.810 40 L CB 0.300 42.402 42.059 0.072 0.000 1.205 40 L HN 0.710 nan 8.230 nan 0.000 0.422 41 F N 1.925 121.916 119.950 0.067 0.000 2.678 41 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 41 F C -1.338 174.517 175.800 0.092 0.000 1.118 41 F CA -1.069 56.967 58.000 0.061 0.000 0.959 41 F CB 0.980 40.008 39.000 0.047 0.000 1.305 41 F HN 0.296 nan 8.300 nan 0.000 0.443 42 D N 2.291 122.769 120.400 0.130 0.000 2.210 42 D HA 0.536 5.176 4.640 0.000 0.000 0.249 42 D C -0.464 175.969 176.300 0.222 0.000 1.078 42 D CA -0.040 53.986 54.000 0.043 0.000 0.875 42 D CB 1.961 42.798 40.800 0.062 0.000 1.175 42 D HN 0.904 nan 8.370 nan 0.000 0.440 43 A N 2.036 124.945 122.820 0.149 0.000 2.289 43 A HA 0.216 4.536 4.320 0.000 0.000 0.298 43 A C 1.023 178.705 177.584 0.163 0.000 1.208 43 A CA -0.653 51.539 52.037 0.260 0.000 0.845 43 A CB 0.207 19.354 19.000 0.246 0.000 1.125 43 A HN 0.561 nan 8.150 nan 0.000 0.517 44 N N 1.590 120.381 118.700 0.151 0.000 2.467 44 N HA -0.046 4.694 4.740 0.000 0.000 0.184 44 N C 0.247 175.797 175.510 0.067 0.000 1.106 44 N CA 0.840 53.944 53.050 0.088 0.000 0.892 44 N CB 0.020 38.548 38.487 0.068 0.000 0.969 44 N HN 0.824 nan 8.380 nan 0.000 0.454 45 Q N -1.126 118.720 119.800 0.076 0.000 2.522 45 Q HA 0.352 4.692 4.340 0.000 0.000 0.285 45 Q C -1.938 174.092 176.000 0.051 0.000 0.982 45 Q CA -0.862 54.972 55.803 0.051 0.000 0.805 45 Q CB 0.540 29.297 28.738 0.033 0.000 1.457 45 Q HN -0.051 nan 8.270 nan 0.000 0.394 46 N N 0.781 119.504 118.700 0.038 0.000 2.472 46 N HA 0.505 5.245 4.740 0.000 0.000 0.277 46 N C -1.211 174.312 175.510 0.020 0.000 1.081 46 N CA 0.280 53.351 53.050 0.035 0.000 0.973 46 N CB 1.768 40.274 38.487 0.031 0.000 1.105 46 N HN 0.593 nan 8.380 nan 0.000 0.470 47 T N 0.056 114.617 114.554 0.012 0.000 2.932 47 T HA 0.265 4.615 4.350 0.000 0.000 0.318 47 T C 0.086 174.785 174.700 -0.003 0.000 1.265 47 T CA -0.668 61.433 62.100 0.001 0.000 1.036 47 T CB 1.090 69.954 68.868 -0.007 0.000 1.209 47 T HN 0.404 nan 8.240 nan 0.000 0.484 48 K N 1.023 121.423 120.400 -0.000 0.000 2.314 48 K HA 0.173 4.493 4.320 0.000 0.000 0.198 48 K C 0.960 177.559 176.600 -0.002 0.000 1.045 48 K CA 0.726 57.014 56.287 0.003 0.000 0.988 48 K CB 0.283 32.787 32.500 0.006 0.000 0.783 48 K HN 0.790 nan 8.250 nan 0.000 0.484 49 T N -3.046 111.502 114.554 -0.011 0.000 2.883 49 T HA 0.762 5.112 4.350 0.000 0.000 0.284 49 T C -0.964 173.719 174.700 -0.028 0.000 1.041 49 T CA -1.019 61.070 62.100 -0.018 0.000 1.007 49 T CB 2.190 71.045 68.868 -0.023 0.000 1.220 49 T HN -0.087 nan 8.240 nan 0.000 0.552 50 A N 1.558 124.356 122.820 -0.037 0.000 2.333 50 A HA 0.521 4.842 4.320 0.000 0.000 0.298 50 A C -0.362 177.183 177.584 -0.065 0.000 1.239 50 A CA -0.907 51.097 52.037 -0.054 0.000 0.896 50 A CB -0.118 18.853 19.000 -0.049 0.000 1.421 50 A HN 1.147 nan 8.150 nan 0.000 0.433 51 K N 1.064 121.420 120.400 -0.074 0.000 2.098 51 K HA 0.823 5.143 4.320 0.000 0.000 0.244 51 K C -0.622 175.906 176.600 -0.120 0.000 1.014 51 K CA -0.552 55.686 56.287 -0.083 0.000 0.917 51 K CB 1.098 33.556 32.500 -0.071 0.000 1.072 51 K HN 0.369 nan 8.250 nan 0.000 0.477 52 I N 1.562 122.051 120.570 -0.134 0.000 2.371 52 I HA 0.135 4.305 4.170 0.000 0.000 0.282 52 I C -0.475 175.538 176.117 -0.173 0.000 1.031 52 I CA -0.452 60.732 61.300 -0.193 0.000 1.180 52 I CB 1.379 39.209 38.000 -0.283 0.000 1.336 52 I HN 0.729 nan 8.210 nan 0.000 0.467 53 E N 7.585 127.689 120.200 -0.161 0.000 2.052 53 E HA 0.425 4.775 4.350 0.000 0.000 0.283 53 E C -0.943 175.561 176.600 -0.159 0.000 1.071 53 E CA -0.325 55.992 56.400 -0.138 0.000 0.851 53 E CB 0.740 30.370 29.700 -0.116 0.000 1.066 53 E HN 0.517 nan 8.360 nan 0.000 0.396 54 I N 4.876 125.348 120.570 -0.164 0.000 2.436 54 I HA 0.303 4.474 4.170 0.000 0.000 0.289 54 I C -0.318 175.711 176.117 -0.147 0.000 1.010 54 I CA -0.793 60.398 61.300 -0.183 0.000 1.098 54 I CB 1.729 39.579 38.000 -0.251 0.000 1.266 54 I HN 0.247 nan 8.210 nan 0.000 0.434 55 K N 5.774 126.093 120.400 -0.135 0.000 2.394 55 K HA 0.753 5.073 4.320 0.000 0.000 0.260 55 K C -0.979 175.553 176.600 -0.114 0.000 0.967 55 K CA -0.582 55.640 56.287 -0.108 0.000 0.855 55 K CB 2.381 34.828 32.500 -0.088 0.000 1.101 55 K HN 0.657 nan 8.250 nan 0.000 0.433 56 A N 1.782 124.538 122.820 -0.108 0.000 2.318 56 A HA 0.437 4.757 4.320 0.000 0.000 0.317 56 A C -0.617 176.923 177.584 -0.072 0.000 1.159 56 A CA -0.606 51.369 52.037 -0.104 0.000 0.799 56 A CB 1.483 20.408 19.000 -0.125 0.000 1.194 56 A HN 0.495 nan 8.150 nan 0.000 0.479 57 S N 3.006 118.667 115.700 -0.065 0.000 2.474 57 S HA 0.616 5.086 4.470 0.000 0.000 0.321 57 S C -0.813 173.762 174.600 -0.041 0.000 1.080 57 S CA -0.513 57.658 58.200 -0.048 0.000 1.106 57 S CB -0.140 63.032 63.200 -0.047 0.000 0.984 57 S HN 0.573 nan 8.310 nan 0.000 0.464 58 L N 4.621 125.826 121.223 -0.029 0.000 2.276 58 L HA 0.472 4.812 4.340 0.000 0.000 0.286 58 L C -0.169 176.691 176.870 -0.016 0.000 1.024 58 L CA -0.634 54.194 54.840 -0.021 0.000 0.826 58 L CB 0.954 43.006 42.059 -0.011 0.000 1.211 58 L HN 0.735 nan 8.230 nan 0.000 0.422 59 D N 3.596 123.986 120.400 -0.016 0.000 2.708 59 D HA -0.206 4.434 4.640 0.000 0.000 0.236 59 D C 1.140 177.431 176.300 -0.015 0.000 1.146 59 D CA 1.173 55.165 54.000 -0.013 0.000 0.662 59 D CB -0.630 40.166 40.800 -0.008 0.000 1.059 59 D HN 1.142 nan 8.370 nan 0.000 0.428 60 G N -1.009 107.779 108.800 -0.020 0.000 2.225 60 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 60 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 60 G C 0.304 175.192 174.900 -0.020 0.000 0.988 60 G CA 0.384 45.472 45.100 -0.020 0.000 0.625 60 G HN 0.461 nan 8.290 nan 0.000 0.527 61 L N 1.422 122.634 121.223 -0.019 0.000 2.296 61 L HA 0.426 4.766 4.340 0.000 0.000 0.286 61 L C 0.364 177.220 176.870 -0.023 0.000 1.023 61 L CA -0.775 54.054 54.840 -0.018 0.000 0.812 61 L CB 1.383 43.435 42.059 -0.013 0.000 1.223 61 L HN 0.141 nan 8.230 nan 0.000 0.421 62 E N 4.224 124.409 120.200 -0.026 0.000 2.324 62 E HA 0.254 4.604 4.350 0.000 0.000 0.271 62 E C -0.623 175.961 176.600 -0.027 0.000 1.028 62 E CA -0.091 56.289 56.400 -0.032 0.000 0.890 62 E CB 1.349 31.029 29.700 -0.034 0.000 1.004 62 E HN 0.273 nan 8.360 nan 0.000 0.431 63 I N 2.327 122.877 120.570 -0.032 0.000 2.693 63 I HA 0.230 4.400 4.170 0.000 0.000 0.303 63 I C 0.106 176.204 176.117 -0.031 0.000 1.025 63 I CA -0.891 60.396 61.300 -0.023 0.000 1.086 63 I CB 1.676 39.669 38.000 -0.013 0.000 1.268 63 I HN 0.325 nan 8.210 nan 0.000 0.440 64 D N 2.964 123.354 120.400 -0.015 0.000 2.302 64 D HA 0.266 4.906 4.640 0.000 0.000 0.248 64 D C -0.098 176.198 176.300 -0.008 0.000 1.094 64 D CA -0.099 53.891 54.000 -0.017 0.000 0.897 64 D CB 1.601 42.402 40.800 0.001 0.000 1.200 64 D HN 0.274 nan 8.370 nan 0.000 0.429 65 V N 0.912 120.804 119.914 -0.037 0.000 2.408 65 V HA 0.398 4.518 4.120 0.000 0.000 0.267 65 V C -2.169 173.984 176.094 0.100 0.000 1.047 65 V CA -1.526 60.755 62.300 -0.032 0.000 0.937 65 V CB 0.543 32.226 31.823 -0.233 0.000 0.999 65 V HN 0.371 nan 8.190 nan 0.000 0.472 66 P HA 0.344 nan 4.420 nan 0.000 0.279 66 P C 0.883 178.431 177.300 0.413 0.000 1.239 66 P CA 0.916 64.168 63.100 0.252 0.000 0.789 66 P CB 1.436 33.248 31.700 0.187 0.000 0.933 67 G N 2.480 111.447 108.800 0.279 0.000 2.187 67 G HA2 -0.254 3.707 3.960 0.000 0.000 0.261 67 G HA3 -0.254 3.707 3.960 0.000 0.000 0.261 67 G C 0.086 175.280 174.900 0.489 0.000 1.000 67 G CA 0.040 45.308 45.100 0.281 0.000 0.718 67 G HN 0.651 nan 8.290 nan 0.000 0.519 68 I N 0.181 121.039 120.570 0.480 0.000 2.498 68 I HA 0.452 4.622 4.170 0.000 0.000 0.301 68 I C -0.910 175.369 176.117 0.270 0.000 0.984 68 I CA -0.768 60.771 61.300 0.397 0.000 1.204 68 I CB 1.503 39.505 38.000 0.003 0.000 1.362 68 I HN 0.041 nan 8.210 nan 0.000 0.471 69 D N 4.582 125.184 120.400 0.336 0.000 2.427 69 D HA 0.095 4.735 4.640 0.000 0.000 0.226 69 D C 0.470 176.920 176.300 0.249 0.000 1.076 69 D CA -0.154 54.035 54.000 0.316 0.000 0.849 69 D CB 1.511 42.601 40.800 0.483 0.000 1.052 69 D HN 0.564 nan 8.370 nan 0.000 0.515 70 T N 2.863 117.481 114.554 0.106 0.000 3.215 70 T HA -0.049 4.301 4.350 0.000 0.000 0.254 70 T C 0.469 175.170 174.700 0.002 0.000 1.149 70 T CA -0.044 62.063 62.100 0.012 0.000 1.042 70 T CB -0.447 68.402 68.868 -0.031 0.000 0.966 70 T HN 0.186 nan 8.240 nan 0.000 0.534 71 N N 1.051 119.777 118.700 0.044 0.000 2.558 71 N HA 0.438 5.178 4.740 0.000 0.000 0.233 71 N C 0.981 176.588 175.510 0.162 0.000 1.038 71 N CA -0.016 53.004 53.050 -0.050 0.000 0.934 71 N CB 1.037 39.262 38.487 -0.436 0.000 1.175 71 N HN 0.225 nan 8.380 nan 0.000 0.512 72 A N 2.533 125.424 122.820 0.118 0.000 1.972 72 A HA -0.141 4.179 4.320 0.000 0.000 0.219 72 A C 2.140 179.913 177.584 0.315 0.000 1.169 72 A CA 1.025 53.190 52.037 0.213 0.000 0.635 72 A CB -0.576 18.443 19.000 0.032 0.000 0.810 72 A HN 0.776 nan 8.150 nan 0.000 0.446 73 c N -1.023 117.678 118.600 0.169 0.000 2.430 73 c HA -0.065 4.505 4.570 0.000 0.000 0.288 73 c C 1.991 176.233 174.090 0.253 0.000 1.448 73 c CA 0.742 57.166 56.329 0.158 0.000 1.784 73 c CB -2.118 40.437 42.510 0.075 0.000 1.776 73 c HN 0.673 nan 8.230 nan 0.000 0.547 74 H N -2.058 117.125 119.070 0.187 0.000 2.539 74 H HA 0.055 4.611 4.556 -0.000 0.000 0.267 74 H C 0.984 176.104 175.328 -0.348 0.000 0.982 74 H CA 0.568 56.585 56.048 -0.052 0.000 1.146 74 H CB 0.245 29.962 29.762 -0.076 0.000 1.382 74 H HN 0.507 nan 8.280 nan 0.000 0.577 75 F N -0.990 119.098 119.950 0.230 0.000 2.817 75 F HA 0.323 4.850 4.527 0.000 0.000 0.333 75 F C 0.208 176.101 175.800 0.155 0.000 1.085 75 F CA 0.089 58.201 58.000 0.187 0.000 1.170 75 F CB 0.787 39.952 39.000 0.273 0.000 1.066 75 F HN -0.065 nan 8.300 nan 0.000 0.564 76 M N -0.362 119.404 119.600 0.277 0.000 2.716 76 M HA 0.304 4.784 4.480 0.000 0.000 0.278 76 M C -0.930 175.455 176.300 0.141 0.000 1.281 76 M CA -0.901 54.520 55.300 0.202 0.000 0.814 76 M CB 3.059 35.774 32.600 0.192 0.000 1.719 76 M HN -0.275 nan 8.290 nan 0.000 0.457 77 K N 1.115 121.593 120.400 0.130 0.000 2.267 77 K HA 0.459 4.779 4.320 0.000 0.000 0.282 77 K C -1.529 175.119 176.600 0.080 0.000 1.078 77 K CA -0.348 56.001 56.287 0.103 0.000 0.903 77 K CB 0.541 33.106 32.500 0.108 0.000 1.111 77 K HN 0.670 nan 8.250 nan 0.000 0.475 78 c N 4.926 123.560 118.600 0.057 0.000 2.325 78 c HA 0.385 4.955 4.570 0.000 0.000 0.370 78 c C -0.985 173.127 174.090 0.037 0.000 1.217 78 c CA -1.486 54.857 56.329 0.024 0.000 2.254 78 c CB 0.845 43.367 42.510 0.021 0.000 2.282 78 c HN 0.833 nan 8.230 nan 0.000 0.564 79 P HA 0.039 nan 4.420 nan 0.000 0.216 79 P C -0.917 176.363 177.300 -0.034 0.000 0.997 79 P CA 0.800 63.904 63.100 0.008 0.000 0.967 79 P CB 0.100 31.813 31.700 0.021 0.000 0.588 80 L N -3.885 117.325 121.223 -0.022 0.000 3.733 80 L HA 0.134 4.474 4.340 0.000 0.000 0.246 80 L C -1.602 175.302 176.870 0.055 0.000 1.003 80 L CA -0.723 54.063 54.840 -0.091 0.000 1.051 80 L CB 1.354 43.297 42.059 -0.194 0.000 1.704 80 L HN -0.232 nan 8.230 nan 0.000 0.456 81 V N 2.324 122.351 119.914 0.189 0.000 2.357 81 V HA 0.230 4.350 4.120 0.000 0.000 0.284 81 V C 0.516 176.705 176.094 0.158 0.000 1.018 81 V CA -0.751 61.643 62.300 0.157 0.000 0.841 81 V CB 1.665 33.575 31.823 0.144 0.000 0.991 81 V HN 0.643 nan 8.190 nan 0.000 0.437 82 K N 3.612 124.072 120.400 0.100 0.000 1.895 82 K HA 0.127 4.447 4.320 0.000 0.000 0.229 82 K C 1.086 177.728 176.600 0.070 0.000 1.161 82 K CA 1.090 57.427 56.287 0.085 0.000 1.288 82 K CB -0.771 31.763 32.500 0.057 0.000 0.962 82 K HN 1.137 nan 8.250 nan 0.000 0.326 83 G N 2.017 110.864 108.800 0.079 0.000 2.738 83 G HA2 -0.193 3.767 3.960 0.000 0.000 0.195 83 G HA3 -0.193 3.767 3.960 0.000 0.000 0.195 83 G C -0.187 174.715 174.900 0.004 0.000 1.001 83 G CA -0.535 44.588 45.100 0.038 0.000 0.759 83 G HN 0.531 nan 8.290 nan 0.000 0.494 84 Q N 1.161 120.972 119.800 0.018 0.000 2.340 84 Q HA 0.591 4.932 4.340 0.000 0.000 0.249 84 Q C 0.150 176.015 176.000 -0.224 0.000 0.957 84 Q CA 0.092 55.812 55.803 -0.139 0.000 0.882 84 Q CB 0.718 29.332 28.738 -0.207 0.000 1.235 84 Q HN 0.419 nan 8.270 nan 0.000 0.439 85 Q N 2.572 122.143 119.800 -0.381 0.000 2.314 85 Q HA 0.302 4.642 4.340 0.000 0.000 0.259 85 Q C -1.471 174.195 176.000 -0.557 0.000 0.951 85 Q CA -0.498 55.093 55.803 -0.354 0.000 0.909 85 Q CB 0.631 29.240 28.738 -0.215 0.000 1.236 85 Q HN 0.651 nan 8.270 nan 0.000 0.444 86 Y N 1.468 121.487 120.300 -0.468 0.000 2.409 86 Y HA 0.244 4.794 4.550 -0.000 0.000 0.339 86 Y C -0.074 175.700 175.900 -0.209 0.000 1.033 86 Y CA -0.955 56.949 58.100 -0.327 0.000 1.094 86 Y CB 1.550 39.791 38.460 -0.364 0.000 1.210 86 Y HN 0.532 nan 8.280 nan 0.000 0.456 87 D N 2.503 122.935 120.400 0.055 0.000 2.479 87 D HA 0.399 5.039 4.640 0.000 0.000 0.247 87 D C -0.843 175.547 176.300 0.149 0.000 1.119 87 D CA -0.215 53.834 54.000 0.082 0.000 0.922 87 D CB 0.425 41.246 40.800 0.036 0.000 1.014 87 D HN 0.662 nan 8.370 nan 0.000 0.510 88 A N 3.733 126.682 122.820 0.215 0.000 2.409 88 A HA 0.317 4.637 4.320 0.000 0.000 0.267 88 A C 0.283 177.986 177.584 0.200 0.000 1.127 88 A CA -0.152 52.029 52.037 0.240 0.000 0.795 88 A CB 0.423 19.601 19.000 0.297 0.000 1.061 88 A HN 0.404 nan 8.150 nan 0.000 0.502 89 K N 1.804 122.333 120.400 0.216 0.000 2.265 89 K HA 0.415 4.735 4.320 0.000 0.000 0.267 89 K C -1.728 175.046 176.600 0.289 0.000 0.994 89 K CA -0.225 56.181 56.287 0.200 0.000 0.860 89 K CB 1.557 34.155 32.500 0.163 0.000 1.099 89 K HN 0.730 nan 8.250 nan 0.000 0.448 90 Y N 1.017 121.348 120.300 0.051 0.000 2.462 90 Y HA 0.336 4.886 4.550 -0.000 0.000 0.346 90 Y C -1.026 174.873 175.900 -0.002 0.000 0.976 90 Y CA -0.431 57.605 58.100 -0.108 0.000 1.044 90 Y CB 2.101 40.383 38.460 -0.296 0.000 1.230 90 Y HN 0.419 nan 8.280 nan 0.000 0.455 91 T N 5.621 119.854 114.554 -0.535 0.000 2.841 91 T HA 0.213 4.563 4.350 0.000 0.000 0.285 91 T C -2.038 172.534 174.700 -0.214 0.000 0.991 91 T CA -0.345 61.663 62.100 -0.154 0.000 0.966 91 T CB 0.635 69.541 68.868 0.064 0.000 0.962 91 T HN 0.596 nan 8.240 nan 0.000 0.438 92 W N 4.370 125.639 121.300 -0.051 0.000 2.471 92 W HA 0.572 5.232 4.660 -0.000 0.000 0.318 92 W C -0.767 175.828 176.519 0.126 0.000 1.034 92 W CA -1.196 56.190 57.345 0.068 0.000 1.224 92 W CB 0.774 30.402 29.460 0.280 0.000 1.335 92 W HN 0.479 nan 8.180 nan 0.000 0.452 93 N N 5.162 123.763 118.700 -0.165 0.000 2.482 93 N HA 0.165 4.905 4.740 0.000 0.000 0.242 93 N C -0.986 174.114 175.510 -0.684 0.000 1.100 93 N CA -0.166 52.714 53.050 -0.285 0.000 0.946 93 N CB 0.604 39.022 38.487 -0.116 0.000 1.227 93 N HN 0.199 nan 8.380 nan 0.000 0.508 94 V N 5.521 124.884 119.914 -0.917 0.000 2.458 94 V HA 0.114 4.234 4.120 0.000 0.000 0.287 94 V C -1.754 174.032 176.094 -0.513 0.000 1.009 94 V CA -1.046 60.565 62.300 -1.149 0.000 1.091 94 V CB 0.039 31.317 31.823 -0.909 0.000 0.960 94 V HN 0.612 nan 8.190 nan 0.000 0.476 95 P HA 0.115 nan 4.420 nan 0.000 0.269 95 P C 0.639 177.875 177.300 -0.107 0.000 1.209 95 P CA -0.136 62.874 63.100 -0.150 0.000 0.776 95 P CB 0.554 32.222 31.700 -0.053 0.000 0.876 96 K N 1.940 122.301 120.400 -0.065 0.000 2.362 96 K HA -0.076 4.244 4.320 0.000 0.000 0.200 96 K C 1.181 177.770 176.600 -0.019 0.000 1.046 96 K CA 1.217 57.480 56.287 -0.039 0.000 0.952 96 K CB -0.437 32.047 32.500 -0.026 0.000 0.753 96 K HN 0.480 nan 8.250 nan 0.000 0.466 97 I N -2.359 118.204 120.570 -0.013 0.000 3.855 97 I HA 0.207 4.377 4.170 0.000 0.000 0.327 97 I C 0.291 176.417 176.117 0.016 0.000 1.359 97 I CA -0.714 60.588 61.300 0.004 0.000 1.142 97 I CB -0.123 37.882 38.000 0.009 0.000 1.041 97 I HN -0.230 nan 8.210 nan 0.000 0.403 98 A N 2.221 125.049 122.820 0.013 0.000 2.488 98 A HA 0.548 4.868 4.320 0.000 0.000 0.249 98 A C -2.233 175.370 177.584 0.032 0.000 1.083 98 A CA -0.930 51.133 52.037 0.044 0.000 0.768 98 A CB -0.693 18.339 19.000 0.055 0.000 1.017 98 A HN 0.213 nan 8.150 nan 0.000 0.496 99 P HA 0.089 nan 4.420 nan 0.000 0.265 99 P C -0.355 176.957 177.300 0.020 0.000 1.193 99 P CA 0.163 63.277 63.100 0.023 0.000 0.765 99 P CB 0.450 32.161 31.700 0.020 0.000 0.823 100 K N 1.608 122.017 120.400 0.015 0.000 2.237 100 K HA 0.508 4.828 4.320 0.000 0.000 0.270 100 K C 0.129 176.734 176.600 0.009 0.000 1.015 100 K CA 0.018 56.312 56.287 0.012 0.000 0.949 100 K CB 0.659 33.167 32.500 0.013 0.000 0.976 100 K HN 0.376 nan 8.250 nan 0.000 0.472 101 S N 0.947 116.651 115.700 0.006 0.000 2.556 101 S HA 0.134 4.604 4.470 0.000 0.000 0.280 101 S C -0.723 173.879 174.600 0.002 0.000 1.141 101 S CA -0.667 57.535 58.200 0.003 0.000 0.883 101 S CB 1.156 64.356 63.200 0.000 0.000 1.103 101 S HN 0.590 nan 8.310 nan 0.000 0.453 102 E N 2.001 122.203 120.200 0.004 0.000 2.501 102 E HA 0.261 4.611 4.350 0.000 0.000 0.201 102 E C -0.604 175.999 176.600 0.006 0.000 1.016 102 E CA 0.034 56.439 56.400 0.008 0.000 0.920 102 E CB 0.239 29.945 29.700 0.011 0.000 1.023 102 E HN 0.512 nan 8.360 nan 0.000 0.474 103 N N 0.841 119.539 118.700 -0.003 0.000 2.690 103 N HA 0.193 4.933 4.740 0.000 0.000 0.255 103 N C -1.022 174.475 175.510 -0.021 0.000 1.195 103 N CA -0.036 53.008 53.050 -0.011 0.000 0.790 103 N CB 2.306 40.787 38.487 -0.010 0.000 1.216 103 N HN -0.204 nan 8.380 nan 0.000 0.528 104 V N 1.242 121.139 119.914 -0.028 0.000 2.604 104 V HA 0.551 4.671 4.120 0.000 0.000 0.305 104 V C -0.013 176.044 176.094 -0.062 0.000 1.043 104 V CA -0.745 61.530 62.300 -0.041 0.000 0.888 104 V CB 2.481 34.282 31.823 -0.036 0.000 0.995 104 V HN 0.141 nan 8.190 nan 0.000 0.429 105 V N 4.865 124.737 119.914 -0.070 0.000 2.525 105 V HA 0.536 4.656 4.120 0.000 0.000 0.299 105 V C -0.571 175.468 176.094 -0.090 0.000 1.034 105 V CA -0.517 61.733 62.300 -0.084 0.000 0.863 105 V CB 2.028 33.805 31.823 -0.077 0.000 0.999 105 V HN 0.620 nan 8.190 nan 0.000 0.423 106 V N 3.432 123.285 119.914 -0.101 0.000 2.540 106 V HA 0.564 4.684 4.120 0.000 0.000 0.302 106 V C 0.074 176.099 176.094 -0.114 0.000 1.035 106 V CA -0.384 61.843 62.300 -0.120 0.000 0.873 106 V CB 2.190 33.924 31.823 -0.149 0.000 0.992 106 V HN 0.875 nan 8.190 nan 0.000 0.428 107 T N 4.280 118.764 114.554 -0.117 0.000 2.770 107 T HA 0.611 4.962 4.350 0.000 0.000 0.283 107 T C -0.428 174.192 174.700 -0.133 0.000 0.988 107 T CA -0.374 61.660 62.100 -0.110 0.000 0.957 107 T CB 1.415 70.226 68.868 -0.094 0.000 0.930 107 T HN 0.384 nan 8.240 nan 0.000 0.443 108 V N 5.206 125.036 119.914 -0.139 0.000 2.444 108 V HA 0.552 4.672 4.120 0.000 0.000 0.294 108 V C -0.263 175.732 176.094 -0.166 0.000 1.022 108 V CA -1.027 61.171 62.300 -0.170 0.000 0.850 108 V CB 1.509 33.215 31.823 -0.195 0.000 0.992 108 V HN 0.850 nan 8.190 nan 0.000 0.426 109 K N 4.334 124.631 120.400 -0.171 0.000 2.375 109 K HA 0.805 5.125 4.320 0.000 0.000 0.249 109 K C -1.560 174.924 176.600 -0.193 0.000 0.942 109 K CA -1.001 55.185 56.287 -0.169 0.000 0.806 109 K CB 2.733 35.154 32.500 -0.132 0.000 1.227 109 K HN 0.371 nan 8.250 nan 0.000 0.430 110 L N 2.281 123.370 121.223 -0.223 0.000 2.295 110 L HA 0.406 4.746 4.340 0.000 0.000 0.285 110 L C -1.225 175.541 176.870 -0.173 0.000 1.035 110 L CA -0.582 54.118 54.840 -0.234 0.000 0.806 110 L CB 1.739 43.586 42.059 -0.354 0.000 1.214 110 L HN 0.577 nan 8.230 nan 0.000 0.426 111 V N 4.891 124.726 119.914 -0.133 0.000 2.531 111 V HA 0.812 4.932 4.120 0.000 0.000 0.301 111 V C 0.523 176.572 176.094 -0.075 0.000 1.034 111 V CA -0.363 61.880 62.300 -0.095 0.000 0.865 111 V CB 1.104 32.879 31.823 -0.081 0.000 0.995 111 V HN 0.885 nan 8.190 nan 0.000 0.424 112 G N 1.650 110.417 108.800 -0.056 0.000 2.702 112 G HA2 0.356 4.316 3.960 0.000 0.000 0.254 112 G HA3 0.356 4.316 3.960 0.000 0.000 0.254 112 G C 0.243 175.126 174.900 -0.029 0.000 1.380 112 G CA -0.203 44.874 45.100 -0.038 0.000 1.042 112 G HN 0.582 nan 8.290 nan 0.000 0.557 113 D N 0.176 120.565 120.400 -0.018 0.000 2.144 113 D HA -0.087 4.553 4.640 0.000 0.000 0.200 113 D C 1.064 177.356 176.300 -0.013 0.000 0.978 113 D CA 0.921 54.913 54.000 -0.014 0.000 0.833 113 D CB 0.112 40.908 40.800 -0.007 0.000 0.961 113 D HN 0.310 nan 8.370 nan 0.000 0.470 114 N N 0.355 119.049 118.700 -0.010 0.000 2.321 114 N HA 0.311 5.051 4.740 0.000 0.000 0.242 114 N C 0.904 176.406 175.510 -0.012 0.000 1.141 114 N CA 0.221 53.266 53.050 -0.008 0.000 0.864 114 N CB 1.793 40.279 38.487 -0.000 0.000 1.100 114 N HN 0.142 nan 8.380 nan 0.000 0.510 115 G N -0.353 108.434 108.800 -0.021 0.000 2.362 115 G HA2 -0.184 3.776 3.960 0.000 0.000 0.517 115 G HA3 -0.184 3.776 3.960 0.000 0.000 0.517 115 G C -1.040 173.836 174.900 -0.039 0.000 1.256 115 G CA -0.935 44.149 45.100 -0.027 0.000 1.027 115 G HN -0.025 nan 8.290 nan 0.000 0.491 116 V N 1.839 121.727 119.914 -0.044 0.000 2.446 116 V HA 0.171 4.291 4.120 0.000 0.000 0.276 116 V C 1.684 177.741 176.094 -0.062 0.000 1.030 116 V CA -0.124 62.138 62.300 -0.063 0.000 1.033 116 V CB 0.962 32.748 31.823 -0.062 0.000 0.993 116 V HN 0.674 nan 8.190 nan 0.000 0.477 117 L N 4.969 126.135 121.223 -0.096 0.000 2.049 117 L HA 0.348 4.688 4.340 0.000 0.000 0.203 117 L C 0.976 177.746 176.870 -0.166 0.000 1.074 117 L CA 1.853 56.624 54.840 -0.113 0.000 0.749 117 L CB -0.583 41.359 42.059 -0.194 0.000 0.907 117 L HN 0.834 nan 8.230 nan 0.000 0.439 118 A N -2.837 119.843 122.820 -0.232 0.000 2.608 118 A HA 0.549 4.869 4.320 0.000 0.000 0.292 118 A C -1.655 175.820 177.584 -0.182 0.000 1.066 118 A CA -0.491 51.415 52.037 -0.218 0.000 0.676 118 A CB 1.035 19.812 19.000 -0.372 0.000 1.277 118 A HN 0.079 nan 8.150 nan 0.000 0.413 119 c N 1.068 119.590 118.600 -0.130 0.000 2.551 119 c HA 0.900 5.470 4.570 0.000 0.000 0.332 119 c C -0.231 173.805 174.090 -0.090 0.000 1.139 119 c CA 0.628 56.890 56.329 -0.112 0.000 1.328 119 c CB 0.280 42.738 42.510 -0.086 0.000 1.903 119 c HN 2.000 nan 8.230 nan 0.000 0.459 120 A N 5.930 128.694 122.820 -0.094 0.000 2.486 120 A HA 0.877 5.197 4.320 0.000 0.000 0.300 120 A C -1.341 176.199 177.584 -0.073 0.000 1.048 120 A CA -0.451 51.544 52.037 -0.070 0.000 0.696 120 A CB 1.012 19.975 19.000 -0.061 0.000 1.278 120 A HN 0.825 nan 8.150 nan 0.000 0.405 121 I N 1.527 122.061 120.570 -0.061 0.000 2.433 121 I HA 0.598 4.768 4.170 0.000 0.000 0.292 121 I C 0.357 176.435 176.117 -0.064 0.000 1.001 121 I CA -0.476 60.782 61.300 -0.069 0.000 1.119 121 I CB 2.034 39.993 38.000 -0.068 0.000 1.289 121 I HN 0.746 nan 8.210 nan 0.000 0.438 122 A N 3.207 125.983 122.820 -0.073 0.000 2.331 122 A HA 0.631 4.951 4.320 0.000 0.000 0.320 122 A C 0.378 177.887 177.584 -0.124 0.000 1.138 122 A CA -0.384 51.613 52.037 -0.066 0.000 0.790 122 A CB 0.855 19.844 19.000 -0.017 0.000 1.206 122 A HN 0.810 nan 8.150 nan 0.000 0.470 123 T N -1.830 112.576 114.554 -0.246 0.000 3.040 123 T HA 0.181 4.531 4.350 0.000 0.000 0.266 123 T C 0.410 174.892 174.700 -0.362 0.000 1.005 123 T CA 0.300 62.210 62.100 -0.317 0.000 0.906 123 T CB -0.224 68.419 68.868 -0.375 0.000 1.082 123 T HN 0.665 nan 8.240 nan 0.000 0.531 124 H N 1.101 120.176 119.070 0.009 0.000 2.549 124 H HA 0.623 5.180 4.556 0.001 0.000 0.279 124 H C 1.055 176.397 175.328 0.023 0.000 1.018 124 H CA -0.238 55.821 56.048 0.019 0.000 1.175 124 H CB 0.140 29.920 29.762 0.029 0.000 1.485 124 H HN 0.540 nan 8.280 nan 0.000 0.543 125 A N 1.795 124.663 122.820 0.079 0.000 2.371 125 A HA 0.397 4.717 4.320 0.000 0.000 0.257 125 A C 0.188 177.789 177.584 0.030 0.000 1.089 125 A CA -0.174 51.898 52.037 0.058 0.000 0.794 125 A CB 0.637 19.643 19.000 0.010 0.000 1.029 125 A HN 0.069 nan 8.150 nan 0.000 0.488 126 K N 2.099 122.511 120.400 0.020 0.000 2.482 126 K HA 0.487 4.807 4.320 0.000 0.000 0.251 126 K C -1.371 175.216 176.600 -0.022 0.000 0.936 126 K CA -0.155 56.133 56.287 0.002 0.000 0.791 126 K CB 1.938 34.441 32.500 0.005 0.000 1.213 126 K HN 0.620 nan 8.250 nan 0.000 0.428 127 I N 3.675 124.236 120.570 -0.015 0.000 2.321 127 I HA 0.400 4.570 4.170 0.000 0.000 0.291 127 I C 0.204 176.312 176.117 -0.016 0.000 0.998 127 I CA -0.500 60.790 61.300 -0.017 0.000 1.227 127 I CB 0.941 38.947 38.000 0.010 0.000 1.368 127 I HN 0.335 nan 8.210 nan 0.000 0.466 128 R N 3.536 124.019 120.500 -0.029 0.000 2.846 128 R HA 0.436 4.776 4.340 0.000 0.000 0.263 128 R C -1.105 175.234 176.300 0.065 0.000 1.080 128 R CA -1.091 55.017 56.100 0.013 0.000 0.961 128 R CB 1.259 31.568 30.300 0.014 0.000 1.231 128 R HN 0.415 nan 8.270 nan 0.000 0.465 129 D N 0.000 120.456 120.400 0.093 0.000 6.856 129 D HA 0.000 4.640 4.640 0.000 0.000 0.175 129 D CA 0.000 54.069 54.000 0.115 0.000 0.868 129 D CB 0.000 40.840 40.800 0.066 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683