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 1fqv_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMXXXXX XDPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDXXX XXXXXXXXXX XXXIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 S N -0.156 115.554 115.700 0.017 0.000 2.566 3 S HA 0.826 5.296 4.470 0.000 0.000 0.298 3 S C -1.399 173.218 174.600 0.029 0.000 1.083 3 S CA -0.425 57.790 58.200 0.025 0.000 0.978 3 S CB 0.883 64.098 63.200 0.026 0.000 1.073 3 S HN 0.347 nan 8.310 nan 0.000 0.491 4 I N 2.737 123.330 120.570 0.039 0.000 2.752 4 I HA 0.396 4.566 4.170 0.000 0.000 0.295 4 I C -0.817 175.337 176.117 0.061 0.000 1.219 4 I CA -0.656 60.669 61.300 0.043 0.000 1.030 4 I CB 2.380 40.403 38.000 0.038 0.000 1.259 4 I HN 0.695 nan 8.210 nan 0.000 0.423 5 K N 5.672 126.109 120.400 0.062 0.000 2.213 5 K HA 0.694 5.015 4.320 0.000 0.000 0.270 5 K C -0.961 175.698 176.600 0.099 0.000 1.002 5 K CA -0.589 55.748 56.287 0.082 0.000 0.868 5 K CB 2.018 34.554 32.500 0.061 0.000 1.093 5 K HN 0.384 nan 8.250 nan 0.000 0.454 6 L N 2.303 123.617 121.223 0.151 0.000 2.331 6 L HA 0.382 4.722 4.340 0.000 0.000 0.275 6 L C -0.202 176.796 176.870 0.214 0.000 1.022 6 L CA -0.742 54.198 54.840 0.166 0.000 0.812 6 L CB 1.652 43.812 42.059 0.167 0.000 1.257 6 L HN 0.553 nan 8.230 nan 0.000 0.435 7 Q N 1.995 121.899 119.800 0.173 0.000 2.339 7 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 7 Q C -0.605 175.503 176.000 0.181 0.000 1.027 7 Q CA -0.592 55.311 55.803 0.166 0.000 0.759 7 Q CB 1.799 30.599 28.738 0.103 0.000 1.244 7 Q HN 0.788 nan 8.270 nan 0.000 0.464 8 S N 1.602 117.446 115.700 0.241 0.000 2.576 8 S HA -0.002 4.469 4.470 0.000 0.000 0.272 8 S C 1.171 175.850 174.600 0.132 0.000 1.352 8 S CA 0.097 58.423 58.200 0.211 0.000 1.021 8 S CB 1.228 64.605 63.200 0.295 0.000 0.887 8 S HN 0.775 nan 8.310 nan 0.000 0.542 9 S N -0.202 115.558 115.700 0.101 0.000 2.584 9 S HA -0.109 4.361 4.470 0.000 0.000 0.240 9 S C 0.455 175.086 174.600 0.052 0.000 0.975 9 S CA 0.770 59.006 58.200 0.060 0.000 0.949 9 S CB -0.765 62.450 63.200 0.025 0.000 0.761 9 S HN 0.912 nan 8.310 nan 0.000 0.536 10 D N -1.744 118.698 120.400 0.070 0.000 2.673 10 D HA 0.416 5.056 4.640 0.000 0.000 0.278 10 D C 1.081 177.411 176.300 0.051 0.000 1.393 10 D CA 0.090 54.122 54.000 0.054 0.000 0.805 10 D CB 0.012 40.843 40.800 0.051 0.000 1.110 10 D HN 0.392 nan 8.370 nan 0.000 0.476 11 G N 0.439 109.273 108.800 0.055 0.000 2.493 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.206 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.206 11 G C 0.070 174.981 174.900 0.018 0.000 1.109 11 G CA -0.362 44.758 45.100 0.033 0.000 0.689 11 G HN 0.337 nan 8.290 nan 0.000 0.516 12 E N 0.854 121.064 120.200 0.017 0.000 2.442 12 E HA 0.364 4.714 4.350 0.000 0.000 0.262 12 E C -0.136 176.405 176.600 -0.098 0.000 1.004 12 E CA 0.548 56.880 56.400 -0.113 0.000 0.928 12 E CB 0.807 30.375 29.700 -0.219 0.000 0.937 12 E HN 0.452 nan 8.360 nan 0.000 0.446 13 I N 3.765 124.182 120.570 -0.256 0.000 2.410 13 I HA 0.248 4.418 4.170 0.000 0.000 0.286 13 I C -0.841 175.135 176.117 -0.235 0.000 1.009 13 I CA -0.591 60.648 61.300 -0.101 0.000 1.111 13 I CB 0.596 38.567 38.000 -0.048 0.000 1.262 13 I HN 0.275 nan 8.210 nan 0.000 0.443 14 F N 3.872 123.849 119.950 0.044 0.000 2.458 14 F HA 0.401 4.928 4.527 0.000 0.000 0.336 14 F C 0.531 176.356 175.800 0.041 0.000 1.114 14 F CA -0.807 57.221 58.000 0.047 0.000 0.987 14 F CB 1.271 40.307 39.000 0.059 0.000 1.130 14 F HN 0.353 nan 8.300 nan 0.000 0.458 15 E N 3.216 123.532 120.200 0.193 0.000 2.046 15 E HA 0.408 4.758 4.350 0.000 0.000 0.279 15 E C -0.633 176.042 176.600 0.125 0.000 0.989 15 E CA -0.583 55.893 56.400 0.126 0.000 0.798 15 E CB 1.442 31.186 29.700 0.075 0.000 1.086 15 E HN 0.502 nan 8.360 nan 0.000 0.399 16 V N -0.022 119.959 119.914 0.112 0.000 2.975 16 V HA 0.387 4.507 4.120 0.000 0.000 0.318 16 V C 0.211 176.338 176.094 0.054 0.000 1.077 16 V CA -1.090 61.260 62.300 0.084 0.000 1.000 16 V CB 1.935 33.804 31.823 0.077 0.000 1.066 16 V HN 0.498 nan 8.190 nan 0.000 0.452 17 D N 1.152 121.575 120.400 0.038 0.000 2.389 17 D HA 0.071 4.711 4.640 0.000 0.000 0.247 17 D C 1.370 177.683 176.300 0.021 0.000 1.128 17 D CA 0.490 54.504 54.000 0.023 0.000 0.884 17 D CB 2.068 42.873 40.800 0.009 0.000 1.194 17 D HN 0.806 nan 8.370 nan 0.000 0.441 18 V N 2.304 122.228 119.914 0.017 0.000 2.380 18 V HA -0.230 3.890 4.120 0.000 0.000 0.251 18 V C 1.961 178.061 176.094 0.010 0.000 1.063 18 V CA 1.995 64.304 62.300 0.015 0.000 1.055 18 V CB -0.687 31.142 31.823 0.011 0.000 0.657 18 V HN 0.523 nan 8.190 nan 0.000 0.455 19 E N 0.641 120.844 120.200 0.004 0.000 2.152 19 E HA -0.015 4.335 4.350 0.000 0.000 0.192 19 E C 1.884 178.485 176.600 0.003 0.000 0.983 19 E CA 1.632 58.032 56.400 -0.001 0.000 0.818 19 E CB -0.367 29.328 29.700 -0.009 0.000 0.758 19 E HN 0.761 nan 8.360 nan 0.000 0.467 20 I N -0.251 120.323 120.570 0.007 0.000 2.406 20 I HA -0.098 4.072 4.170 0.000 0.000 0.249 20 I C 2.219 178.355 176.117 0.031 0.000 1.122 20 I CA 0.794 62.103 61.300 0.016 0.000 1.431 20 I CB -0.272 37.736 38.000 0.014 0.000 1.087 20 I HN 0.123 nan 8.210 nan 0.000 0.424 21 A N 0.813 123.649 122.820 0.027 0.000 1.969 21 A HA -0.204 4.116 4.320 0.000 0.000 0.218 21 A C 2.341 179.935 177.584 0.016 0.000 1.169 21 A CA 1.298 53.351 52.037 0.026 0.000 0.635 21 A CB -0.398 18.618 19.000 0.027 0.000 0.810 21 A HN 0.209 nan 8.150 nan 0.000 0.445 22 K N 0.419 120.827 120.400 0.013 0.000 2.360 22 K HA -0.141 4.179 4.320 0.000 0.000 0.201 22 K C 1.639 178.245 176.600 0.010 0.000 1.046 22 K CA 1.425 57.716 56.287 0.006 0.000 0.945 22 K CB -0.344 32.159 32.500 0.004 0.000 0.750 22 K HN 0.674 nan 8.250 nan 0.000 0.464 23 Q N 0.236 120.050 119.800 0.024 0.000 2.364 23 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 23 Q C 0.382 176.401 176.000 0.031 0.000 0.977 23 Q CA 0.533 56.362 55.803 0.042 0.000 0.885 23 Q CB 0.038 28.826 28.738 0.083 0.000 0.941 23 Q HN 0.068 nan 8.270 nan 0.000 0.464 24 S N -0.136 115.569 115.700 0.007 0.000 2.410 24 S HA 0.174 4.644 4.470 0.000 0.000 0.304 24 S C 1.086 175.659 174.600 -0.045 0.000 1.095 24 S CA -0.605 57.578 58.200 -0.028 0.000 1.089 24 S CB 1.162 64.333 63.200 -0.048 0.000 0.968 24 S HN 0.048 nan 8.310 nan 0.000 0.480 25 V N 5.415 125.299 119.914 -0.049 0.000 2.324 25 V HA -0.167 3.954 4.120 0.000 0.000 0.250 25 V C 2.557 178.610 176.094 -0.068 0.000 1.060 25 V CA 2.556 64.828 62.300 -0.048 0.000 1.042 25 V CB -1.253 30.543 31.823 -0.044 0.000 0.650 25 V HN 0.875 nan 8.190 nan 0.000 0.450 26 T N 0.330 114.816 114.554 -0.113 0.000 2.614 26 T HA -0.124 4.226 4.350 0.000 0.000 0.263 26 T C 1.805 176.436 174.700 -0.115 0.000 1.055 26 T CA 1.908 63.916 62.100 -0.153 0.000 1.162 26 T CB -0.320 68.358 68.868 -0.316 0.000 0.863 26 T HN 0.352 nan 8.240 nan 0.000 0.414 27 I N 0.984 121.487 120.570 -0.112 0.000 2.567 27 I HA -0.163 4.008 4.170 0.000 0.000 0.257 27 I C 2.552 178.649 176.117 -0.032 0.000 1.184 27 I CA 1.152 62.416 61.300 -0.061 0.000 1.451 27 I CB -0.330 37.644 38.000 -0.042 0.000 1.089 27 I HN 0.244 nan 8.210 nan 0.000 0.441 28 K N 0.601 120.981 120.400 -0.034 0.000 2.031 28 K HA -0.182 4.139 4.320 0.000 0.000 0.205 28 K C 2.255 178.845 176.600 -0.016 0.000 1.049 28 K CA 1.788 58.063 56.287 -0.019 0.000 0.939 28 K CB -0.163 32.327 32.500 -0.018 0.000 0.717 28 K HN 0.106 nan 8.250 nan 0.000 0.438 29 T N 0.668 115.208 114.554 -0.023 0.000 2.759 29 T HA -0.147 4.203 4.350 0.000 0.000 0.269 29 T C 1.872 176.566 174.700 -0.010 0.000 1.042 29 T CA 1.608 63.698 62.100 -0.016 0.000 1.140 29 T CB -0.095 68.761 68.868 -0.020 0.000 0.864 29 T HN 0.223 nan 8.240 nan 0.000 0.455 30 M N 0.231 119.824 119.600 -0.012 0.000 2.077 30 M HA 0.061 4.542 4.480 0.000 0.000 0.261 30 M C 2.267 178.569 176.300 0.004 0.000 1.070 30 M CA 1.498 56.797 55.300 -0.001 0.000 1.125 30 M CB -0.528 32.073 32.600 0.001 0.000 1.339 30 M HN 0.213 nan 8.290 nan 0.000 0.409 31 L N -0.145 121.080 121.223 0.003 0.000 2.551 31 L HA -0.191 4.149 4.340 0.000 0.000 0.230 31 L C 1.694 178.568 176.870 0.005 0.000 1.163 31 L CA 0.868 55.712 54.840 0.007 0.000 0.826 31 L CB -0.528 41.535 42.059 0.007 0.000 0.943 31 L HN 0.420 nan 8.230 nan 0.000 0.452 32 E N -0.528 119.674 120.200 0.003 0.000 2.329 32 E HA -0.036 4.314 4.350 0.000 0.000 0.189 32 E C 0.769 177.371 176.600 0.003 0.000 0.997 32 E CA 0.082 56.483 56.400 0.002 0.000 1.062 32 E CB 0.023 29.723 29.700 -0.000 0.000 1.260 32 E HN 0.240 nan 8.360 nan 0.000 0.490 33 D N 0.485 120.886 120.400 0.002 0.000 2.400 33 D HA -0.033 4.607 4.640 0.000 0.000 0.242 33 D C 0.851 177.155 176.300 0.006 0.000 1.077 33 D CA 0.843 54.845 54.000 0.004 0.000 0.943 33 D CB 0.154 40.956 40.800 0.003 0.000 0.882 33 D HN 0.099 nan 8.370 nan 0.000 0.529 34 L N -2.901 118.327 121.223 0.008 0.000 3.481 34 L HA 0.186 4.526 4.340 0.000 0.000 0.338 34 L C 1.092 177.969 176.870 0.011 0.000 1.039 34 L CA 0.038 54.884 54.840 0.011 0.000 1.313 34 L CB 0.217 42.284 42.059 0.013 0.000 2.046 34 L HN 0.009 nan 8.230 nan 0.000 0.609 35 G N 2.511 111.317 108.800 0.010 0.000 2.372 35 G HA2 -0.279 3.681 3.960 0.000 0.000 0.290 35 G HA3 -0.279 3.681 3.960 0.000 0.000 0.290 35 G C -0.080 174.828 174.900 0.014 0.000 0.965 35 G CA 0.740 45.847 45.100 0.011 0.000 1.263 35 G HN 0.222 nan 8.290 nan 0.000 0.498 44 P HA 0.193 nan 4.420 nan 0.000 0.256 44 P C -0.740 176.592 177.300 0.053 0.000 1.688 44 P CA 0.084 63.212 63.100 0.047 0.000 1.162 44 P CB 0.308 32.032 31.700 0.040 0.000 1.870 45 V N 5.489 125.437 119.914 0.057 0.000 2.506 45 V HA -0.051 4.069 4.120 0.000 0.000 0.296 45 V C -1.787 174.351 176.094 0.073 0.000 1.004 45 V CA -0.714 61.620 62.300 0.056 0.000 1.150 45 V CB -0.536 31.318 31.823 0.051 0.000 0.911 45 V HN 0.382 nan 8.190 nan 0.000 0.476 46 P HA 0.262 nan 4.420 nan 0.000 0.275 46 P C -0.354 177.016 177.300 0.118 0.000 1.276 46 P CA 0.076 63.226 63.100 0.084 0.000 0.782 46 P CB 0.291 32.032 31.700 0.069 0.000 0.851 47 L N 6.790 128.097 121.223 0.140 0.000 2.599 47 L HA 0.279 4.620 4.340 0.000 0.000 0.241 47 L C -1.291 175.681 176.870 0.170 0.000 1.207 47 L CA -1.525 53.444 54.840 0.215 0.000 0.987 47 L CB 1.439 43.621 42.059 0.205 0.000 1.318 47 L HN 0.254 nan 8.230 nan 0.000 0.458 48 P HA -0.119 nan 4.420 nan 0.000 0.225 48 P C 0.440 177.683 177.300 -0.095 0.000 1.148 48 P CA 1.067 64.178 63.100 0.018 0.000 0.779 48 P CB 0.364 32.072 31.700 0.013 0.000 0.780 49 N N -0.382 118.159 118.700 -0.265 0.000 2.230 49 N HA 0.109 4.850 4.740 0.000 0.000 0.202 49 N C -0.220 175.128 175.510 -0.269 0.000 1.119 49 N CA 0.209 52.925 53.050 -0.556 0.000 0.851 49 N CB 1.222 38.753 38.487 -1.594 0.000 0.990 49 N HN 0.073 nan 8.380 nan 0.000 0.497 50 V N 2.296 122.204 119.914 -0.010 0.000 2.525 50 V HA 0.194 4.314 4.120 0.000 0.000 0.299 50 V C 0.116 176.253 176.094 0.073 0.000 1.034 50 V CA -1.316 61.029 62.300 0.075 0.000 0.863 50 V CB 2.044 33.972 31.823 0.174 0.000 0.999 50 V HN 0.222 nan 8.190 nan 0.000 0.423 51 N N 4.235 122.971 118.700 0.059 0.000 2.364 51 N HA 0.311 5.051 4.740 0.000 0.000 0.264 51 N C 1.209 176.788 175.510 0.116 0.000 1.263 51 N CA 0.171 53.269 53.050 0.080 0.000 0.959 51 N CB 1.829 40.352 38.487 0.061 0.000 1.204 51 N HN 0.569 nan 8.380 nan 0.000 0.550 52 A N 0.133 123.057 122.820 0.174 0.000 1.972 52 A HA 0.015 4.336 4.320 0.000 0.000 0.219 52 A C 2.254 179.976 177.584 0.231 0.000 1.169 52 A CA 2.016 54.240 52.037 0.311 0.000 0.635 52 A CB -1.152 18.041 19.000 0.322 0.000 0.810 52 A HN 0.866 nan 8.150 nan 0.000 0.446 53 A N 0.178 123.079 122.820 0.134 0.000 1.855 53 A HA -0.007 4.313 4.320 0.000 0.000 0.215 53 A C 1.996 179.608 177.584 0.047 0.000 1.191 53 A CA 1.546 53.638 52.037 0.093 0.000 0.613 53 A CB -0.475 18.562 19.000 0.062 0.000 0.829 53 A HN 0.375 nan 8.150 nan 0.000 0.442 54 I N -0.073 120.517 120.570 0.034 0.000 2.179 54 I HA -0.197 3.973 4.170 0.000 0.000 0.242 54 I C 2.509 178.623 176.117 -0.005 0.000 1.088 54 I CA 1.064 62.376 61.300 0.020 0.000 1.357 54 I CB -1.353 36.665 38.000 0.031 0.000 1.051 54 I HN 0.338 nan 8.210 nan 0.000 0.409 55 L N 0.731 121.918 121.223 -0.061 0.000 2.042 55 L HA -0.259 4.081 4.340 0.000 0.000 0.210 55 L C 2.670 179.344 176.870 -0.326 0.000 1.076 55 L CA 1.580 56.309 54.840 -0.185 0.000 0.749 55 L CB -0.295 41.600 42.059 -0.273 0.000 0.893 55 L HN 0.252 nan 8.230 nan 0.000 0.432 56 K N -0.381 119.794 120.400 -0.374 0.000 2.103 56 K HA -0.207 4.113 4.320 0.000 0.000 0.207 56 K C 2.097 178.713 176.600 0.027 0.000 1.048 56 K CA 1.138 57.275 56.287 -0.251 0.000 0.930 56 K CB 0.173 32.696 32.500 0.039 0.000 0.716 56 K HN 0.181 nan 8.250 nan 0.000 0.444 57 K N 0.369 120.827 120.400 0.097 0.000 2.001 57 K HA -0.073 4.247 4.320 0.000 0.000 0.208 57 K C 2.171 179.024 176.600 0.422 0.000 1.048 57 K CA 1.064 57.529 56.287 0.297 0.000 0.932 57 K CB -0.552 32.045 32.500 0.163 0.000 0.715 57 K HN 0.024 nan 8.250 nan 0.000 0.437 58 V N 2.327 122.382 119.914 0.236 0.000 2.282 58 V HA -0.258 3.862 4.120 0.000 0.000 0.249 58 V C 2.419 178.658 176.094 0.241 0.000 1.057 58 V CA 1.736 64.172 62.300 0.226 0.000 1.032 58 V CB -0.506 31.370 31.823 0.088 0.000 0.645 58 V HN 0.216 nan 8.190 nan 0.000 0.447 59 I N -0.446 120.194 120.570 0.117 0.000 2.286 59 I HA -0.291 3.879 4.170 0.000 0.000 0.248 59 I C 2.643 178.853 176.117 0.155 0.000 1.115 59 I CA 1.810 63.166 61.300 0.094 0.000 1.392 59 I CB -0.407 37.587 38.000 -0.009 0.000 1.065 59 I HN 0.409 nan 8.210 nan 0.000 0.418 60 Q N 0.388 120.322 119.800 0.223 0.000 2.046 60 Q HA -0.272 4.068 4.340 0.000 0.000 0.200 60 Q C 2.231 178.369 176.000 0.230 0.000 0.975 60 Q CA 2.019 57.979 55.803 0.262 0.000 0.836 60 Q CB -0.273 28.706 28.738 0.400 0.000 0.896 60 Q HN 0.556 nan 8.270 nan 0.000 0.428 61 W N 0.409 121.735 121.300 0.043 0.000 2.358 61 W HA -0.233 4.427 4.660 0.000 0.000 0.303 61 W C 2.191 178.781 176.519 0.118 0.000 1.208 61 W CA 1.492 58.786 57.345 -0.085 0.000 1.274 61 W CB -0.473 28.889 29.460 -0.163 0.000 1.138 61 W HN 0.252 nan 8.180 nan 0.000 0.515 62 C N -0.250 119.253 119.300 0.337 0.000 2.435 62 C HA -0.146 4.314 4.460 0.000 0.000 0.279 62 C C 2.598 177.558 174.990 -0.050 0.000 1.321 62 C CA 1.739 60.859 59.018 0.170 0.000 1.752 62 C CB -1.406 26.474 27.740 0.234 0.000 1.959 62 C HN 0.378 nan 8.230 nan 0.000 0.500 63 T N -0.637 113.891 114.554 -0.043 0.000 2.708 63 T HA -0.213 4.137 4.350 0.000 0.000 0.266 63 T C 1.642 176.171 174.700 -0.285 0.000 1.037 63 T CA 1.983 64.016 62.100 -0.111 0.000 1.146 63 T CB -0.517 68.325 68.868 -0.042 0.000 0.865 63 T HN 0.684 nan 8.240 nan 0.000 0.435 64 H N 0.868 119.606 119.070 -0.553 0.000 2.390 64 H HA -0.095 4.461 4.556 0.000 0.000 0.298 64 H C 0.904 175.602 175.328 -1.050 0.000 1.106 64 H CA 1.600 57.037 56.048 -1.018 0.000 1.297 64 H CB -0.118 28.526 29.762 -1.862 0.000 1.375 64 H HN 0.500 nan 8.280 nan 0.000 0.509 65 H N -0.383 118.258 119.070 -0.715 0.000 2.472 65 H HA 0.147 4.703 4.556 0.000 0.000 0.287 65 H C 1.488 176.582 175.328 -0.390 0.000 1.112 65 H CA -0.045 55.622 56.048 -0.634 0.000 1.021 65 H CB 0.338 29.596 29.762 -0.839 0.000 1.635 65 H HN 0.472 nan 8.280 nan 0.000 0.559 66 K N -0.288 119.959 120.400 -0.255 0.000 2.211 66 K HA -0.146 4.174 4.320 0.000 0.000 0.204 66 K C 0.216 176.742 176.600 -0.123 0.000 1.047 66 K CA 1.783 57.981 56.287 -0.149 0.000 0.935 66 K CB 0.229 32.643 32.500 -0.142 0.000 0.728 66 K HN 0.145 nan 8.250 nan 0.000 0.452 67 D N 0.857 121.160 120.400 -0.162 0.000 2.355 67 D HA 0.040 4.680 4.640 0.000 0.000 0.206 67 D C -0.114 176.128 176.300 -0.096 0.000 1.010 67 D CA 0.316 54.242 54.000 -0.123 0.000 0.875 67 D CB -0.019 40.694 40.800 -0.147 0.000 0.966 67 D HN 0.269 nan 8.370 nan 0.000 0.512 86 P HA 0.047 nan 4.420 nan 0.000 0.270 86 P C 0.866 178.291 177.300 0.209 0.000 1.221 86 P CA -0.294 62.937 63.100 0.218 0.000 0.788 86 P CB 0.865 32.748 31.700 0.304 0.000 0.904 87 V N 0.082 120.109 119.914 0.188 0.000 2.453 87 V HA -0.178 3.942 4.120 0.000 0.000 0.247 87 V C 1.801 177.996 176.094 0.169 0.000 1.048 87 V CA 1.428 63.819 62.300 0.150 0.000 1.049 87 V CB -1.177 30.720 31.823 0.124 0.000 0.672 87 V HN 0.709 nan 8.190 nan 0.000 0.457 88 W N 1.552 122.879 121.300 0.043 0.000 2.355 88 W HA -0.180 4.480 4.660 0.000 0.000 0.309 88 W C 2.077 178.615 176.519 0.032 0.000 1.206 88 W CA 2.000 59.322 57.345 -0.039 0.000 1.284 88 W CB -0.191 29.132 29.460 -0.228 0.000 1.145 88 W HN 0.306 nan 8.180 nan 0.000 0.502 89 D N -0.220 120.408 120.400 0.381 0.000 2.097 89 D HA -0.245 4.395 4.640 0.000 0.000 0.195 89 D C 2.134 178.562 176.300 0.214 0.000 0.989 89 D CA 1.910 56.145 54.000 0.393 0.000 0.827 89 D CB -0.846 40.280 40.800 0.544 0.000 0.966 89 D HN 0.385 nan 8.370 nan 0.000 0.456 90 Q N 0.056 119.945 119.800 0.148 0.000 2.061 90 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 90 Q C 2.150 178.150 176.000 -0.001 0.000 0.984 90 Q CA 1.689 57.539 55.803 0.079 0.000 0.846 90 Q CB -0.246 28.535 28.738 0.071 0.000 0.902 90 Q HN 0.444 nan 8.270 nan 0.000 0.421 91 E N 0.665 120.828 120.200 -0.061 0.000 2.110 91 E HA -0.212 4.138 4.350 0.000 0.000 0.193 91 E C 1.645 178.130 176.600 -0.192 0.000 0.988 91 E CA 1.131 57.453 56.400 -0.130 0.000 0.804 91 E CB -0.789 28.812 29.700 -0.166 0.000 0.745 91 E HN 0.337 nan 8.360 nan 0.000 0.458 92 F N 1.582 121.246 119.950 -0.475 0.000 2.069 92 F HA 0.006 4.533 4.527 0.000 0.000 0.298 92 F C 1.581 177.259 175.800 -0.204 0.000 1.113 92 F CA 1.427 59.127 58.000 -0.500 0.000 1.214 92 F CB -0.088 38.493 39.000 -0.699 0.000 0.978 92 F HN 0.005 nan 8.300 nan 0.000 0.474 93 L N 0.914 122.047 121.223 -0.149 0.000 2.672 93 L HA 0.063 4.403 4.340 0.000 0.000 0.236 93 L C 0.609 177.397 176.870 -0.137 0.000 1.186 93 L CA 0.078 54.804 54.840 -0.191 0.000 0.977 93 L CB -0.685 41.370 42.059 -0.008 0.000 1.203 93 L HN -0.104 nan 8.230 nan 0.000 0.448 94 K N 2.253 122.563 120.400 -0.150 0.000 2.502 94 K HA 0.234 4.554 4.320 0.000 0.000 0.244 94 K C -0.524 176.008 176.600 -0.114 0.000 1.249 94 K CA -0.037 56.191 56.287 -0.100 0.000 1.193 94 K CB -0.231 32.218 32.500 -0.086 0.000 1.674 94 K HN 0.119 nan 8.250 nan 0.000 0.302 95 V N -1.256 118.591 119.914 -0.112 0.000 3.155 95 V HA 0.534 4.654 4.120 0.000 0.000 0.313 95 V C -0.302 175.760 176.094 -0.053 0.000 1.162 95 V CA -1.340 60.900 62.300 -0.099 0.000 1.048 95 V CB 1.547 33.285 31.823 -0.142 0.000 1.092 95 V HN 0.391 nan 8.190 nan 0.000 0.447 96 D N 0.406 120.783 120.400 -0.039 0.000 2.368 96 D HA 0.096 4.737 4.640 0.000 0.000 0.240 96 D C 0.934 177.243 176.300 0.015 0.000 1.169 96 D CA -0.021 53.970 54.000 -0.015 0.000 0.906 96 D CB 0.727 41.516 40.800 -0.018 0.000 1.187 96 D HN 0.691 nan 8.370 nan 0.000 0.435 97 Q N 0.967 120.793 119.800 0.042 0.000 2.173 97 Q HA -0.164 4.177 4.340 0.000 0.000 0.208 97 Q C 2.084 178.156 176.000 0.120 0.000 0.989 97 Q CA 1.828 57.699 55.803 0.114 0.000 0.872 97 Q CB -0.464 28.358 28.738 0.141 0.000 0.909 97 Q HN 0.799 nan 8.270 nan 0.000 0.420 98 G N 0.461 109.292 108.800 0.052 0.000 2.459 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 98 G C 1.399 176.346 174.900 0.079 0.000 1.183 98 G CA 1.422 46.541 45.100 0.031 0.000 0.776 98 G HN 0.288 nan 8.290 nan 0.000 0.552 99 T N 1.026 115.601 114.554 0.035 0.000 2.746 99 T HA -0.127 4.224 4.350 0.000 0.000 0.267 99 T C 2.248 176.960 174.700 0.020 0.000 1.039 99 T CA 1.222 63.329 62.100 0.012 0.000 1.142 99 T CB -0.238 68.603 68.868 -0.045 0.000 0.866 99 T HN 0.117 nan 8.240 nan 0.000 0.444 100 L N 0.623 121.865 121.223 0.031 0.000 2.046 100 L HA 0.072 4.412 4.340 0.000 0.000 0.208 100 L C 1.981 178.883 176.870 0.054 0.000 1.077 100 L CA 1.554 56.405 54.840 0.019 0.000 0.747 100 L CB -0.841 41.244 42.059 0.044 0.000 0.896 100 L HN 0.244 nan 8.230 nan 0.000 0.432 101 F N 0.231 120.162 119.950 -0.031 0.000 2.171 101 F HA -0.148 4.379 4.527 0.000 0.000 0.300 101 F C 2.302 178.077 175.800 -0.042 0.000 1.090 101 F CA 1.532 59.508 58.000 -0.039 0.000 1.293 101 F CB -0.127 38.859 39.000 -0.023 0.000 1.013 101 F HN 0.165 nan 8.300 nan 0.000 0.486 102 E N 0.484 120.843 120.200 0.265 0.000 2.107 102 E HA -0.136 4.214 4.350 0.000 0.000 0.191 102 E C 2.489 179.107 176.600 0.030 0.000 0.982 102 E CA 1.033 57.528 56.400 0.160 0.000 0.809 102 E CB -0.601 29.168 29.700 0.115 0.000 0.756 102 E HN 0.454 nan 8.360 nan 0.000 0.459 103 L N 0.584 121.801 121.223 -0.010 0.000 2.027 103 L HA -0.111 4.229 4.340 0.000 0.000 0.206 103 L C 2.543 179.357 176.870 -0.092 0.000 1.074 103 L CA 0.795 55.606 54.840 -0.047 0.000 0.745 103 L CB -0.351 41.666 42.059 -0.070 0.000 0.898 103 L HN 0.082 nan 8.230 nan 0.000 0.433 104 I N -0.276 120.210 120.570 -0.139 0.000 2.264 104 I HA -0.338 3.833 4.170 0.000 0.000 0.248 104 I C 2.409 178.419 176.117 -0.178 0.000 1.111 104 I CA 1.415 62.602 61.300 -0.188 0.000 1.382 104 I CB -0.247 37.595 38.000 -0.264 0.000 1.060 104 I HN 0.267 nan 8.210 nan 0.000 0.418 105 L N 0.371 121.483 121.223 -0.185 0.000 2.005 105 L HA -0.156 4.184 4.340 0.000 0.000 0.207 105 L C 2.937 179.808 176.870 0.002 0.000 1.072 105 L CA 1.273 56.044 54.840 -0.116 0.000 0.744 105 L CB -0.785 41.215 42.059 -0.098 0.000 0.895 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 A N 0.394 123.227 122.820 0.022 0.000 1.859 106 A HA -0.280 4.040 4.320 0.000 0.000 0.217 106 A C 2.537 180.152 177.584 0.051 0.000 1.198 106 A CA 2.227 54.320 52.037 0.093 0.000 0.629 106 A CB -1.000 18.035 19.000 0.057 0.000 0.830 106 A HN 0.420 nan 8.150 nan 0.000 0.446 107 A N -0.073 122.726 122.820 -0.036 0.000 1.917 107 A HA -0.280 4.040 4.320 0.000 0.000 0.219 107 A C 1.988 179.529 177.584 -0.073 0.000 1.182 107 A CA 2.475 54.457 52.037 -0.091 0.000 0.633 107 A CB -0.855 18.044 19.000 -0.167 0.000 0.819 107 A HN 0.684 nan 8.150 nan 0.000 0.448 108 N N -1.562 117.108 118.700 -0.051 0.000 2.080 108 N HA -0.203 4.537 4.740 0.000 0.000 0.189 108 N C 1.689 177.208 175.510 0.015 0.000 1.036 108 N CA 1.926 54.955 53.050 -0.035 0.000 0.846 108 N CB -0.515 37.945 38.487 -0.044 0.000 1.015 108 N HN 0.487 nan 8.380 nan 0.000 0.423 109 Y N 0.999 121.265 120.300 -0.057 0.000 2.114 109 Y HA -0.080 4.470 4.550 0.000 0.000 0.282 109 Y C 1.604 177.488 175.900 -0.026 0.000 1.165 109 Y CA 1.606 59.684 58.100 -0.036 0.000 1.148 109 Y CB -0.495 37.949 38.460 -0.027 0.000 0.972 109 Y HN 0.164 nan 8.280 nan 0.000 0.504 110 L N 0.525 121.562 121.223 -0.310 0.000 2.599 110 L HA -0.000 4.340 4.340 0.000 0.000 0.230 110 L C 0.277 177.027 176.870 -0.201 0.000 1.141 110 L CA 0.922 55.541 54.840 -0.367 0.000 0.877 110 L CB -0.772 41.174 42.059 -0.189 0.000 1.009 110 L HN 0.197 nan 8.230 nan 0.000 0.447 111 D N 1.612 121.928 120.400 -0.140 0.000 3.003 111 D HA -0.244 4.396 4.640 0.000 0.000 0.223 111 D C -0.359 175.897 176.300 -0.074 0.000 1.204 111 D CA 0.559 54.504 54.000 -0.092 0.000 0.828 111 D CB -0.774 39.976 40.800 -0.084 0.000 0.918 111 D HN 0.290 nan 8.370 nan 0.000 0.401 112 I N 2.312 122.836 120.570 -0.076 0.000 2.557 112 I HA 0.123 4.293 4.170 0.000 0.000 0.277 112 I C 1.383 177.451 176.117 -0.081 0.000 1.106 112 I CA -0.937 60.329 61.300 -0.056 0.000 1.180 112 I CB 1.145 39.109 38.000 -0.060 0.000 1.392 112 I HN 0.043 nan 8.210 nan 0.000 0.506 113 K N 4.013 124.386 120.400 -0.046 0.000 2.144 113 K HA -0.186 4.134 4.320 0.000 0.000 0.209 113 K C 1.800 178.370 176.600 -0.051 0.000 1.047 113 K CA 2.241 58.501 56.287 -0.045 0.000 0.927 113 K CB -0.392 32.099 32.500 -0.015 0.000 0.716 113 K HN 0.624 nan 8.250 nan 0.000 0.454 114 G N 0.926 109.729 108.800 0.007 0.000 2.511 114 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 114 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 114 G C 1.348 176.107 174.900 -0.236 0.000 1.218 114 G CA 0.867 46.031 45.100 0.107 0.000 0.788 114 G HN 0.349 nan 8.290 nan 0.000 0.560 115 L N 0.472 121.186 121.223 -0.847 0.000 2.291 115 L HA 0.256 4.596 4.340 0.000 0.000 0.214 115 L C 2.416 178.929 176.870 -0.594 0.000 1.120 115 L CA 0.973 54.974 54.840 -1.399 0.000 0.799 115 L CB -0.438 40.676 42.059 -1.575 0.000 0.925 115 L HN 0.267 nan 8.230 nan 0.000 0.446 116 L N -0.205 120.812 121.223 -0.343 0.000 2.217 116 L HA -0.199 4.141 4.340 0.000 0.000 0.211 116 L C 2.013 178.788 176.870 -0.159 0.000 1.107 116 L CA 1.436 56.149 54.840 -0.211 0.000 0.783 116 L CB 0.004 41.976 42.059 -0.145 0.000 0.919 116 L HN 0.302 nan 8.230 nan 0.000 0.442 117 D N -0.642 119.676 120.400 -0.137 0.000 2.103 117 D HA -0.175 4.465 4.640 0.000 0.000 0.199 117 D C 2.127 178.399 176.300 -0.046 0.000 0.978 117 D CA 1.783 55.743 54.000 -0.066 0.000 0.829 117 D CB 0.147 40.934 40.800 -0.022 0.000 0.981 117 D HN 0.216 nan 8.370 nan 0.000 0.464 118 V N -0.642 119.241 119.914 -0.051 0.000 2.358 118 V HA -0.170 3.950 4.120 0.000 0.000 0.246 118 V C 2.499 178.587 176.094 -0.011 0.000 1.047 118 V CA 2.138 64.449 62.300 0.018 0.000 1.035 118 V CB -1.929 29.965 31.823 0.120 0.000 0.658 118 V HN 0.383 nan 8.190 nan 0.000 0.452 119 T N -2.042 112.459 114.554 -0.088 0.000 2.746 119 T HA -0.222 4.128 4.350 0.000 0.000 0.267 119 T C 1.927 176.588 174.700 -0.064 0.000 1.039 119 T CA 1.853 63.905 62.100 -0.079 0.000 1.142 119 T CB -1.263 67.525 68.868 -0.134 0.000 0.866 119 T HN 0.536 nan 8.240 nan 0.000 0.444 120 C N 1.585 120.839 119.300 -0.077 0.000 2.440 120 C HA 0.117 4.577 4.460 0.000 0.000 0.278 120 C C 2.895 177.866 174.990 -0.031 0.000 1.295 120 C CA 0.445 59.421 59.018 -0.070 0.000 1.738 120 C CB -0.833 26.862 27.740 -0.076 0.000 1.987 120 C HN 0.603 nan 8.230 nan 0.000 0.492 121 K N 0.275 120.670 120.400 -0.009 0.000 2.211 121 K HA -0.094 4.226 4.320 0.000 0.000 0.203 121 K C 1.944 178.565 176.600 0.034 0.000 1.050 121 K CA 1.400 57.697 56.287 0.017 0.000 0.945 121 K CB -0.294 32.225 32.500 0.031 0.000 0.732 121 K HN 0.472 nan 8.250 nan 0.000 0.451 122 T N 0.893 115.467 114.554 0.034 0.000 2.777 122 T HA -0.089 4.261 4.350 0.000 0.000 0.266 122 T C 1.952 176.695 174.700 0.072 0.000 1.040 122 T CA 1.059 63.190 62.100 0.052 0.000 1.141 122 T CB -0.060 68.835 68.868 0.045 0.000 0.868 122 T HN -0.053 nan 8.240 nan 0.000 0.444 123 V N 1.566 121.513 119.914 0.055 0.000 2.515 123 V HA -0.074 4.047 4.120 0.000 0.000 0.250 123 V C 2.792 178.954 176.094 0.113 0.000 1.058 123 V CA 1.385 63.742 62.300 0.096 0.000 1.064 123 V CB -1.074 30.712 31.823 -0.062 0.000 0.675 123 V HN 0.499 nan 8.190 nan 0.000 0.461 124 A N 0.445 123.298 122.820 0.055 0.000 1.898 124 A HA -0.234 4.087 4.320 0.000 0.000 0.216 124 A C 2.038 179.667 177.584 0.075 0.000 1.181 124 A CA 2.091 54.161 52.037 0.054 0.000 0.620 124 A CB -0.757 18.261 19.000 0.029 0.000 0.819 124 A HN 0.664 nan 8.150 nan 0.000 0.442 125 N N -0.789 117.954 118.700 0.071 0.000 2.309 125 N HA -0.061 4.679 4.740 0.000 0.000 0.182 125 N C 1.775 177.329 175.510 0.073 0.000 1.018 125 N CA 1.230 54.318 53.050 0.063 0.000 0.876 125 N CB -0.210 38.311 38.487 0.056 0.000 0.972 125 N HN 0.485 nan 8.380 nan 0.000 0.434 126 M N 0.237 119.906 119.600 0.115 0.000 2.200 126 M HA -0.058 4.422 4.480 0.000 0.000 0.265 126 M C 1.843 178.204 176.300 0.101 0.000 1.066 126 M CA 1.199 56.565 55.300 0.110 0.000 1.127 126 M CB -0.128 32.594 32.600 0.205 0.000 1.379 126 M HN 0.151 nan 8.290 nan 0.000 0.420 127 I N -0.064 120.615 120.570 0.183 0.000 2.315 127 I HA -0.176 3.994 4.170 0.000 0.000 0.248 127 I C 0.709 176.873 176.117 0.079 0.000 1.117 127 I CA 0.732 62.132 61.300 0.166 0.000 1.404 127 I CB -0.259 37.854 38.000 0.188 0.000 1.071 127 I HN 0.185 nan 8.210 nan 0.000 0.419 128 K N 1.330 121.767 120.400 0.063 0.000 2.484 128 K HA 0.118 4.439 4.320 0.000 0.000 0.280 128 K C 1.035 177.648 176.600 0.021 0.000 1.013 128 K CA 0.782 57.090 56.287 0.036 0.000 1.029 128 K CB 0.323 32.843 32.500 0.032 0.000 0.902 128 K HN 0.430 nan 8.250 nan 0.000 0.481 129 G N 2.899 111.705 108.800 0.011 0.000 2.812 129 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 129 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 129 G C -0.139 174.759 174.900 -0.003 0.000 1.275 129 G CA -0.173 44.928 45.100 0.001 0.000 0.769 129 G HN 0.550 nan 8.290 nan 0.000 0.527 130 K N 2.336 122.734 120.400 -0.003 0.000 2.414 130 K HA 0.439 4.759 4.320 0.000 0.000 0.272 130 K C 1.066 177.666 176.600 0.001 0.000 0.993 130 K CA 0.665 56.945 56.287 -0.011 0.000 0.964 130 K CB 0.522 33.007 32.500 -0.026 0.000 0.925 130 K HN 0.602 nan 8.250 nan 0.000 0.487 131 T N -0.889 113.663 114.554 -0.003 0.000 2.847 131 T HA 0.174 4.524 4.350 0.000 0.000 0.279 131 T C -1.937 172.774 174.700 0.018 0.000 0.984 131 T CA -1.942 60.160 62.100 0.003 0.000 0.988 131 T CB 1.151 70.016 68.868 -0.004 0.000 1.040 131 T HN 0.218 nan 8.240 nan 0.000 0.528 132 P HA -0.131 nan 4.420 nan 0.000 0.216 132 P C 1.468 178.800 177.300 0.054 0.000 1.150 132 P CA 1.130 64.263 63.100 0.054 0.000 0.843 132 P CB 0.108 31.839 31.700 0.051 0.000 0.787 133 E N 0.488 120.708 120.200 0.033 0.000 2.028 133 E HA -0.204 4.146 4.350 0.000 0.000 0.191 133 E C 1.826 178.431 176.600 0.009 0.000 0.988 133 E CA 1.570 57.986 56.400 0.025 0.000 0.799 133 E CB -0.857 28.851 29.700 0.013 0.000 0.755 133 E HN 0.249 nan 8.360 nan 0.000 0.447 134 E N -0.051 120.144 120.200 -0.007 0.000 2.209 134 E HA -0.176 4.175 4.350 0.000 0.000 0.196 134 E C 2.172 178.738 176.600 -0.057 0.000 0.993 134 E CA 1.133 57.512 56.400 -0.035 0.000 0.819 134 E CB -0.190 29.488 29.700 -0.038 0.000 0.745 134 E HN 0.420 nan 8.360 nan 0.000 0.477 135 I N 0.649 121.211 120.570 -0.013 0.000 2.333 135 I HA -0.197 3.974 4.170 0.000 0.000 0.246 135 I C 2.431 178.575 176.117 0.046 0.000 1.106 135 I CA 0.770 62.076 61.300 0.009 0.000 1.411 135 I CB -0.202 37.871 38.000 0.121 0.000 1.082 135 I HN 0.025 nan 8.210 nan 0.000 0.420 136 R N 1.248 121.786 120.500 0.063 0.000 2.091 136 R HA -0.167 4.173 4.340 0.000 0.000 0.238 136 R C 2.233 178.551 176.300 0.031 0.000 1.136 136 R CA 1.289 57.433 56.100 0.073 0.000 0.959 136 R CB -0.368 29.969 30.300 0.062 0.000 0.856 136 R HN 0.403 nan 8.270 nan 0.000 0.437 137 K N 0.300 120.693 120.400 -0.011 0.000 1.971 137 K HA -0.176 4.145 4.320 0.000 0.000 0.221 137 K C 2.417 178.974 176.600 -0.073 0.000 1.050 137 K CA 2.281 58.545 56.287 -0.038 0.000 0.967 137 K CB -0.852 31.616 32.500 -0.052 0.000 0.733 137 K HN 0.324 nan 8.250 nan 0.000 0.445 138 T N 0.606 115.060 114.554 -0.166 0.000 2.505 138 T HA -0.250 4.101 4.350 0.000 0.000 0.259 138 T C 1.823 176.392 174.700 -0.219 0.000 1.158 138 T CA 1.833 63.753 62.100 -0.300 0.000 1.190 138 T CB -1.112 67.384 68.868 -0.620 0.000 0.864 138 T HN 0.244 nan 8.240 nan 0.000 0.413 139 F N 2.316 122.275 119.950 0.015 0.000 2.771 139 F HA 0.243 4.770 4.527 0.000 0.000 0.299 139 F C 1.061 176.867 175.800 0.010 0.000 1.177 139 F CA 0.053 58.068 58.000 0.024 0.000 1.450 139 F CB -0.991 38.034 39.000 0.042 0.000 1.114 139 F HN 0.253 nan 8.300 nan 0.000 0.587 140 N N 1.922 120.693 118.700 0.120 0.000 2.527 140 N HA -0.195 4.545 4.740 0.000 0.000 0.293 140 N C -1.386 174.173 175.510 0.081 0.000 1.283 140 N CA 0.226 53.316 53.050 0.066 0.000 0.702 140 N CB -0.702 37.805 38.487 0.032 0.000 0.937 140 N HN 0.064 nan 8.380 nan 0.000 0.536 141 I N 1.613 122.230 120.570 0.079 0.000 2.465 141 I HA 0.252 4.422 4.170 0.000 0.000 0.291 141 I C 0.789 176.925 176.117 0.033 0.000 1.014 141 I CA -0.728 60.611 61.300 0.063 0.000 1.093 141 I CB 1.561 39.615 38.000 0.090 0.000 1.267 141 I HN 0.413 nan 8.210 nan 0.000 0.431 142 K N 4.833 125.237 120.400 0.008 0.000 2.350 142 K HA 0.052 4.373 4.320 0.000 0.000 0.279 142 K C 0.293 176.881 176.600 -0.021 0.000 1.027 142 K CA -0.204 56.079 56.287 -0.007 0.000 0.969 142 K CB 0.618 33.105 32.500 -0.022 0.000 0.954 142 K HN 0.521 nan 8.250 nan 0.000 0.474 143 N N 4.396 123.095 118.700 -0.002 0.000 2.448 143 N HA -0.018 4.722 4.740 0.000 0.000 0.250 143 N C -0.471 175.009 175.510 -0.050 0.000 1.136 143 N CA -0.043 53.013 53.050 0.010 0.000 0.953 143 N CB 0.641 39.174 38.487 0.076 0.000 1.251 143 N HN 0.571 nan 8.380 nan 0.000 0.502 144 D N 2.491 122.768 120.400 -0.205 0.000 2.371 144 D HA -0.058 4.582 4.640 0.000 0.000 0.221 144 D C 0.257 176.431 176.300 -0.209 0.000 0.986 144 D CA 0.576 54.429 54.000 -0.245 0.000 0.899 144 D CB 0.210 40.790 40.800 -0.367 0.000 0.902 144 D HN 0.466 nan 8.370 nan 0.000 0.530 145 F N 0.884 120.842 119.950 0.013 0.000 2.406 145 F HA 0.124 4.651 4.527 0.000 0.000 0.327 145 F C 1.405 177.211 175.800 0.010 0.000 1.153 145 F CA -0.175 57.832 58.000 0.012 0.000 1.218 145 F CB 0.820 39.828 39.000 0.013 0.000 1.215 145 F HN -0.393 nan 8.300 nan 0.000 0.570 146 T N 1.010 115.731 114.554 0.278 0.000 2.859 146 T HA 0.129 4.479 4.350 0.000 0.000 0.281 146 T C 0.824 175.583 174.700 0.097 0.000 1.005 146 T CA -0.646 61.536 62.100 0.138 0.000 1.025 146 T CB 1.490 70.421 68.868 0.105 0.000 0.977 146 T HN 0.583 nan 8.240 nan 0.000 0.458 147 E N 0.936 121.171 120.200 0.057 0.000 2.331 147 E HA -0.190 4.160 4.350 0.000 0.000 0.199 147 E C 1.695 178.297 176.600 0.002 0.000 1.008 147 E CA 0.837 57.251 56.400 0.023 0.000 0.843 147 E CB 0.227 29.938 29.700 0.018 0.000 0.761 147 E HN 0.681 nan 8.360 nan 0.000 0.507 148 E N 0.643 120.853 120.200 0.016 0.000 2.250 148 E HA -0.113 4.237 4.350 0.000 0.000 0.192 148 E C 1.491 178.087 176.600 -0.007 0.000 0.986 148 E CA 0.314 56.717 56.400 0.005 0.000 0.849 148 E CB 0.302 30.012 29.700 0.017 0.000 0.797 148 E HN 0.261 nan 8.360 nan 0.000 0.482 149 E N 0.590 120.796 120.200 0.010 0.000 2.076 149 E HA -0.130 4.220 4.350 0.000 0.000 0.190 149 E C 1.758 178.236 176.600 -0.202 0.000 0.979 149 E CA 0.789 57.183 56.400 -0.010 0.000 0.807 149 E CB 0.076 29.880 29.700 0.174 0.000 0.761 149 E HN 0.289 nan 8.360 nan 0.000 0.454 150 E N 0.684 120.727 120.200 -0.262 0.000 2.268 150 E HA -0.122 4.228 4.350 0.000 0.000 0.195 150 E C 1.926 178.408 176.600 -0.198 0.000 0.995 150 E CA 0.593 56.774 56.400 -0.366 0.000 0.836 150 E CB 0.004 29.557 29.700 -0.245 0.000 0.763 150 E HN 0.197 nan 8.360 nan 0.000 0.491 151 A N 1.144 123.894 122.820 -0.117 0.000 1.897 151 A HA -0.213 4.108 4.320 0.000 0.000 0.215 151 A C 2.100 179.646 177.584 -0.063 0.000 1.181 151 A CA 1.245 53.239 52.037 -0.070 0.000 0.620 151 A CB -0.262 18.715 19.000 -0.039 0.000 0.821 151 A HN 0.172 nan 8.150 nan 0.000 0.443 152 Q N -0.308 119.453 119.800 -0.065 0.000 2.096 152 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 152 Q C 1.929 177.898 176.000 -0.051 0.000 0.964 152 Q CA 1.455 57.235 55.803 -0.038 0.000 0.838 152 Q CB -0.118 28.610 28.738 -0.016 0.000 0.906 152 Q HN 0.364 nan 8.270 nan 0.000 0.444 153 V N 1.460 121.304 119.914 -0.116 0.000 2.324 153 V HA -0.332 3.789 4.120 0.000 0.000 0.250 153 V C 2.499 178.541 176.094 -0.086 0.000 1.060 153 V CA 2.367 64.591 62.300 -0.127 0.000 1.042 153 V CB -0.774 30.864 31.823 -0.308 0.000 0.650 153 V HN 0.404 nan 8.190 nan 0.000 0.450 154 R N 0.372 120.810 120.500 -0.104 0.000 2.070 154 R HA -0.207 4.133 4.340 0.000 0.000 0.233 154 R C 2.482 178.760 176.300 -0.037 0.000 1.137 154 R CA 2.115 58.169 56.100 -0.076 0.000 0.945 154 R CB -0.335 29.918 30.300 -0.078 0.000 0.845 154 R HN 0.468 nan 8.270 nan 0.000 0.430 155 K N 0.625 121.014 120.400 -0.018 0.000 2.103 155 K HA -0.171 4.149 4.320 0.000 0.000 0.207 155 K C 1.513 178.155 176.600 0.068 0.000 1.048 155 K CA 1.946 58.243 56.287 0.017 0.000 0.930 155 K CB 0.025 32.534 32.500 0.014 0.000 0.716 155 K HN 0.344 nan 8.250 nan 0.000 0.444 156 E N -0.069 120.174 120.200 0.072 0.000 2.472 156 E HA -0.083 4.268 4.350 0.000 0.000 0.200 156 E C 0.351 177.107 176.600 0.260 0.000 1.046 156 E CA 0.367 56.855 56.400 0.146 0.000 0.871 156 E CB 0.145 29.906 29.700 0.101 0.000 0.806 156 E HN 0.301 nan 8.360 nan 0.000 0.533 157 N N 0.042 118.806 118.700 0.106 0.000 2.238 157 N HA 0.064 4.804 4.740 0.000 0.000 0.235 157 N C 0.668 176.015 175.510 -0.272 0.000 1.209 157 N CA 0.059 53.063 53.050 -0.076 0.000 0.879 157 N CB 0.729 39.155 38.487 -0.101 0.000 1.136 157 N HN 0.181 nan 8.380 nan 0.000 0.517 158 Q N 0.110 119.860 119.800 -0.084 0.000 2.016 158 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 158 Q C 1.757 177.663 176.000 -0.157 0.000 0.978 158 Q CA 1.149 56.897 55.803 -0.092 0.000 0.833 158 Q CB -0.231 28.517 28.738 0.016 0.000 0.895 158 Q HN 0.575 nan 8.270 nan 0.000 0.427 159 W N 0.940 122.236 121.300 -0.007 0.000 2.316 159 W HA -0.198 4.462 4.660 0.000 0.000 0.279 159 W C 1.026 177.543 176.519 -0.003 0.000 1.208 159 W CA 0.102 57.444 57.345 -0.005 0.000 1.182 159 W CB -1.199 28.259 29.460 -0.004 0.000 1.134 159 W HN 0.166 nan 8.180 nan 0.000 0.560 160 C N 0.000 118.582 119.300 -1.197 0.000 2.653 160 C HA 0.000 4.460 4.460 0.000 0.000 0.325 160 C CA 0.000 58.337 59.018 -1.135 0.000 1.963 160 C CB 0.000 26.884 27.740 -1.427 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568