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_J 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 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 S N -0.246 115.464 115.700 0.016 0.000 2.566 3 S HA 0.821 5.290 4.470 -0.000 0.000 0.298 3 S C -1.350 173.267 174.600 0.028 0.000 1.083 3 S CA -0.417 57.797 58.200 0.024 0.000 0.978 3 S CB 0.833 64.048 63.200 0.025 0.000 1.073 3 S HN 0.361 nan 8.310 nan 0.000 0.491 4 I N 2.631 123.224 120.570 0.038 0.000 2.752 4 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 4 I C -0.808 175.345 176.117 0.061 0.000 1.219 4 I CA -0.663 60.663 61.300 0.042 0.000 1.030 4 I CB 2.367 40.390 38.000 0.038 0.000 1.259 4 I HN 0.684 nan 8.210 nan 0.000 0.423 5 K N 5.372 125.809 120.400 0.062 0.000 2.159 5 K HA 0.729 5.049 4.320 -0.000 0.000 0.266 5 K C -1.019 175.641 176.600 0.100 0.000 0.975 5 K CA -0.638 55.699 56.287 0.083 0.000 0.865 5 K CB 2.246 34.783 32.500 0.061 0.000 1.087 5 K HN 0.379 nan 8.250 nan 0.000 0.446 6 L N 2.126 123.441 121.223 0.153 0.000 2.331 6 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 6 L C -0.294 176.705 176.870 0.215 0.000 1.022 6 L CA -0.751 54.189 54.840 0.168 0.000 0.812 6 L CB 1.770 43.932 42.059 0.172 0.000 1.257 6 L HN 0.552 nan 8.230 nan 0.000 0.435 7 Q N 1.952 121.856 119.800 0.175 0.000 2.339 7 Q HA 0.321 4.660 4.340 -0.000 0.000 0.268 7 Q C -0.653 175.457 176.000 0.183 0.000 1.027 7 Q CA -0.615 55.289 55.803 0.168 0.000 0.759 7 Q CB 1.833 30.634 28.738 0.104 0.000 1.244 7 Q HN 0.779 nan 8.270 nan 0.000 0.464 8 S N 1.683 117.528 115.700 0.242 0.000 2.573 8 S HA -0.008 4.462 4.470 -0.000 0.000 0.277 8 S C 1.208 175.887 174.600 0.131 0.000 1.346 8 S CA 0.113 58.441 58.200 0.212 0.000 1.034 8 S CB 1.239 64.616 63.200 0.296 0.000 0.879 8 S HN 0.790 nan 8.310 nan 0.000 0.528 9 S N 0.028 115.788 115.700 0.100 0.000 2.528 9 S HA -0.144 4.326 4.470 -0.000 0.000 0.244 9 S C 0.506 175.137 174.600 0.052 0.000 0.982 9 S CA 0.902 59.138 58.200 0.059 0.000 0.953 9 S CB -0.762 62.452 63.200 0.024 0.000 0.754 9 S HN 0.921 nan 8.310 nan 0.000 0.529 10 D N -1.522 118.919 120.400 0.069 0.000 2.650 10 D HA 0.440 5.079 4.640 -0.000 0.000 0.265 10 D C 1.089 177.420 176.300 0.051 0.000 1.339 10 D CA 0.072 54.104 54.000 0.053 0.000 0.816 10 D CB 0.014 40.843 40.800 0.050 0.000 1.091 10 D HN 0.403 nan 8.370 nan 0.000 0.483 11 G N 0.465 109.298 108.800 0.055 0.000 2.604 11 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.205 11 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.205 11 G C 0.083 174.995 174.900 0.020 0.000 1.186 11 G CA -0.364 44.756 45.100 0.034 0.000 0.753 11 G HN 0.339 nan 8.290 nan 0.000 0.526 12 E N 0.891 121.102 120.200 0.018 0.000 2.481 12 E HA 0.318 4.668 4.350 -0.000 0.000 0.263 12 E C -0.135 176.410 176.600 -0.091 0.000 0.992 12 E CA 0.677 57.013 56.400 -0.107 0.000 0.938 12 E CB 0.729 30.310 29.700 -0.199 0.000 0.933 12 E HN 0.463 nan 8.360 nan 0.000 0.453 13 I N 3.637 124.055 120.570 -0.252 0.000 2.418 13 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 13 I C -0.803 175.161 176.117 -0.255 0.000 1.008 13 I CA -0.580 60.657 61.300 -0.104 0.000 1.104 13 I CB 0.663 38.633 38.000 -0.050 0.000 1.264 13 I HN 0.274 nan 8.210 nan 0.000 0.438 14 F N 3.741 123.718 119.950 0.044 0.000 2.480 14 F HA 0.431 4.958 4.527 -0.000 0.000 0.329 14 F C 0.431 176.255 175.800 0.041 0.000 1.091 14 F CA -0.792 57.236 58.000 0.047 0.000 0.972 14 F CB 1.436 40.471 39.000 0.059 0.000 1.150 14 F HN 0.337 nan 8.300 nan 0.000 0.467 15 E N 2.847 123.163 120.200 0.194 0.000 2.055 15 E HA 0.454 4.804 4.350 -0.000 0.000 0.274 15 E C -0.804 175.872 176.600 0.126 0.000 0.949 15 E CA -0.614 55.861 56.400 0.126 0.000 0.775 15 E CB 1.710 31.454 29.700 0.074 0.000 1.097 15 E HN 0.493 nan 8.360 nan 0.000 0.404 16 V N -0.146 119.835 119.914 0.112 0.000 2.994 16 V HA 0.424 4.544 4.120 -0.000 0.000 0.318 16 V C 0.144 176.270 176.094 0.054 0.000 1.085 16 V CA -1.088 61.262 62.300 0.084 0.000 0.998 16 V CB 1.981 33.850 31.823 0.077 0.000 1.063 16 V HN 0.508 nan 8.190 nan 0.000 0.447 17 D N 0.894 121.316 120.400 0.037 0.000 2.382 17 D HA 0.103 4.742 4.640 -0.000 0.000 0.245 17 D C 1.361 177.674 176.300 0.021 0.000 1.120 17 D CA 0.456 54.470 54.000 0.022 0.000 0.890 17 D CB 2.096 42.900 40.800 0.008 0.000 1.201 17 D HN 0.803 nan 8.370 nan 0.000 0.433 18 V N 2.289 122.213 119.914 0.017 0.000 2.380 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 18 V C 1.912 178.012 176.094 0.010 0.000 1.063 18 V CA 1.998 64.306 62.300 0.015 0.000 1.055 18 V CB -0.673 31.157 31.823 0.011 0.000 0.657 18 V HN 0.523 nan 8.190 nan 0.000 0.455 19 E N 0.459 120.661 120.200 0.004 0.000 2.274 19 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 19 E C 1.838 178.439 176.600 0.002 0.000 0.996 19 E CA 1.422 57.822 56.400 -0.001 0.000 0.840 19 E CB -0.333 29.361 29.700 -0.010 0.000 0.772 19 E HN 0.772 nan 8.360 nan 0.000 0.491 20 I N -0.491 120.082 120.570 0.006 0.000 2.585 20 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 20 I C 2.133 178.268 176.117 0.030 0.000 1.129 20 I CA 0.733 62.042 61.300 0.014 0.000 1.455 20 I CB -0.187 37.820 38.000 0.012 0.000 1.111 20 I HN 0.117 nan 8.210 nan 0.000 0.433 21 A N 0.705 123.541 122.820 0.027 0.000 1.968 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 21 A C 2.303 179.896 177.584 0.016 0.000 1.169 21 A CA 1.172 53.224 52.037 0.026 0.000 0.638 21 A CB -0.334 18.682 19.000 0.028 0.000 0.812 21 A HN 0.179 nan 8.150 nan 0.000 0.446 22 K N 0.438 120.846 120.400 0.013 0.000 2.442 22 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 22 K C 1.550 178.156 176.600 0.011 0.000 1.042 22 K CA 1.150 57.441 56.287 0.007 0.000 0.958 22 K CB -0.309 32.194 32.500 0.005 0.000 0.766 22 K HN 0.664 nan 8.250 nan 0.000 0.474 23 Q N 0.136 119.952 119.800 0.026 0.000 2.364 23 Q HA -0.041 4.298 4.340 -0.000 0.000 0.209 23 Q C 0.326 176.346 176.000 0.034 0.000 0.977 23 Q CA 0.494 56.323 55.803 0.044 0.000 0.885 23 Q CB 0.102 28.890 28.738 0.083 0.000 0.941 23 Q HN 0.057 nan 8.270 nan 0.000 0.464 24 S N 0.007 115.714 115.700 0.010 0.000 2.404 24 S HA 0.159 4.629 4.470 -0.000 0.000 0.309 24 S C 1.116 175.691 174.600 -0.042 0.000 1.076 24 S CA -0.572 57.613 58.200 -0.025 0.000 1.095 24 S CB 1.006 64.179 63.200 -0.044 0.000 0.972 24 S HN 0.062 nan 8.310 nan 0.000 0.484 25 V N 5.388 125.275 119.914 -0.045 0.000 2.380 25 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 25 V C 2.548 178.604 176.094 -0.065 0.000 1.063 25 V CA 2.600 64.873 62.300 -0.045 0.000 1.055 25 V CB -1.288 30.509 31.823 -0.042 0.000 0.657 25 V HN 0.857 nan 8.190 nan 0.000 0.455 26 T N 0.234 114.723 114.554 -0.108 0.000 2.614 26 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 26 T C 1.809 176.444 174.700 -0.108 0.000 1.055 26 T CA 1.889 63.902 62.100 -0.146 0.000 1.162 26 T CB -0.320 68.369 68.868 -0.299 0.000 0.863 26 T HN 0.354 nan 8.240 nan 0.000 0.414 27 I N 1.008 121.515 120.570 -0.105 0.000 2.530 27 I HA -0.181 3.988 4.170 -0.000 0.000 0.257 27 I C 2.553 178.652 176.117 -0.030 0.000 1.179 27 I CA 1.180 62.446 61.300 -0.056 0.000 1.440 27 I CB -0.320 37.657 38.000 -0.038 0.000 1.087 27 I HN 0.247 nan 8.210 nan 0.000 0.440 28 K N 0.585 120.967 120.400 -0.032 0.000 1.991 28 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 28 K C 2.256 178.847 176.600 -0.016 0.000 1.045 28 K CA 1.895 58.172 56.287 -0.018 0.000 0.937 28 K CB -0.243 32.247 32.500 -0.017 0.000 0.720 28 K HN 0.088 nan 8.250 nan 0.000 0.438 29 T N 0.697 115.237 114.554 -0.023 0.000 2.737 29 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 29 T C 1.847 176.541 174.700 -0.010 0.000 1.040 29 T CA 1.760 63.850 62.100 -0.016 0.000 1.142 29 T CB -0.109 68.747 68.868 -0.021 0.000 0.861 29 T HN 0.241 nan 8.240 nan 0.000 0.456 30 M N 0.068 119.661 119.600 -0.012 0.000 2.132 30 M HA 0.097 4.577 4.480 -0.000 0.000 0.263 30 M C 2.189 178.492 176.300 0.004 0.000 1.065 30 M CA 1.332 56.631 55.300 -0.001 0.000 1.122 30 M CB -0.401 32.200 32.600 0.001 0.000 1.365 30 M HN 0.207 nan 8.290 nan 0.000 0.411 31 L N -0.135 121.089 121.223 0.003 0.000 2.642 31 L HA -0.164 4.176 4.340 -0.000 0.000 0.236 31 L C 1.648 178.522 176.870 0.005 0.000 1.169 31 L CA 0.806 55.650 54.840 0.007 0.000 0.851 31 L CB -0.458 41.605 42.059 0.007 0.000 0.968 31 L HN 0.408 nan 8.230 nan 0.000 0.453 32 E N -0.547 119.654 120.200 0.003 0.000 2.592 32 E HA -0.037 4.313 4.350 -0.000 0.000 0.184 32 E C 0.791 177.393 176.600 0.003 0.000 1.056 32 E CA 0.076 56.477 56.400 0.002 0.000 1.151 32 E CB 0.039 29.739 29.700 -0.000 0.000 1.435 32 E HN 0.230 nan 8.360 nan 0.000 0.496 33 D N 0.495 120.897 120.400 0.002 0.000 2.400 33 D HA -0.039 4.600 4.640 -0.000 0.000 0.242 33 D C 0.944 177.248 176.300 0.006 0.000 1.077 33 D CA 0.871 54.874 54.000 0.004 0.000 0.943 33 D CB 0.183 40.984 40.800 0.002 0.000 0.882 33 D HN 0.099 nan 8.370 nan 0.000 0.529 34 L N -2.828 118.399 121.223 0.007 0.000 3.337 34 L HA 0.198 4.538 4.340 -0.000 0.000 0.313 34 L C 1.133 178.010 176.870 0.011 0.000 1.071 34 L CA 0.059 54.905 54.840 0.010 0.000 1.192 34 L CB 0.253 42.319 42.059 0.013 0.000 1.895 34 L HN 0.005 nan 8.230 nan 0.000 0.596 35 G N 2.495 111.301 108.800 0.010 0.000 2.386 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 35 G C -0.021 174.888 174.900 0.014 0.000 0.979 35 G CA 0.714 45.821 45.100 0.011 0.000 1.193 35 G HN 0.225 nan 8.290 nan 0.000 0.508 44 P HA 0.196 nan 4.420 nan 0.000 0.249 44 P C -0.754 176.578 177.300 0.054 0.000 1.737 44 P CA 0.075 63.203 63.100 0.047 0.000 1.128 44 P CB 0.301 32.024 31.700 0.040 0.000 1.942 45 V N 5.235 125.184 119.914 0.057 0.000 2.539 45 V HA -0.067 4.053 4.120 -0.000 0.000 0.294 45 V C -1.784 174.354 176.094 0.073 0.000 0.994 45 V CA -0.642 61.692 62.300 0.057 0.000 1.169 45 V CB -0.645 31.209 31.823 0.052 0.000 0.898 45 V HN 0.379 nan 8.190 nan 0.000 0.471 46 P HA 0.257 nan 4.420 nan 0.000 0.270 46 P C -0.346 177.024 177.300 0.116 0.000 1.242 46 P CA 0.088 63.238 63.100 0.084 0.000 0.768 46 P CB 0.315 32.056 31.700 0.068 0.000 0.820 47 L N 6.752 128.058 121.223 0.138 0.000 2.581 47 L HA 0.279 4.619 4.340 -0.000 0.000 0.241 47 L C -1.330 175.640 176.870 0.167 0.000 1.265 47 L CA -1.521 53.445 54.840 0.211 0.000 0.954 47 L CB 1.553 43.733 42.059 0.202 0.000 1.269 47 L HN 0.257 nan 8.230 nan 0.000 0.475 48 P HA -0.120 nan 4.420 nan 0.000 0.228 48 P C 0.440 177.682 177.300 -0.097 0.000 1.151 48 P CA 1.084 64.195 63.100 0.018 0.000 0.770 48 P CB 0.383 32.092 31.700 0.016 0.000 0.786 49 N N -0.470 118.073 118.700 -0.262 0.000 2.236 49 N HA 0.102 4.842 4.740 -0.000 0.000 0.196 49 N C -0.194 175.151 175.510 -0.276 0.000 1.114 49 N CA 0.219 52.935 53.050 -0.558 0.000 0.859 49 N CB 1.278 38.788 38.487 -1.629 0.000 0.982 49 N HN 0.067 nan 8.380 nan 0.000 0.493 50 V N 2.617 122.522 119.914 -0.015 0.000 2.482 50 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 50 V C 0.167 176.304 176.094 0.071 0.000 1.026 50 V CA -1.320 61.023 62.300 0.072 0.000 0.856 50 V CB 1.846 33.773 31.823 0.172 0.000 1.001 50 V HN 0.218 nan 8.190 nan 0.000 0.424 51 N N 4.367 123.102 118.700 0.057 0.000 2.347 51 N HA 0.275 5.014 4.740 -0.000 0.000 0.253 51 N C 1.232 176.811 175.510 0.115 0.000 1.274 51 N CA 0.200 53.297 53.050 0.079 0.000 0.941 51 N CB 1.790 40.313 38.487 0.060 0.000 1.200 51 N HN 0.560 nan 8.380 nan 0.000 0.514 52 A N 0.223 123.149 122.820 0.175 0.000 1.972 52 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 52 A C 2.244 179.972 177.584 0.240 0.000 1.169 52 A CA 1.996 54.223 52.037 0.317 0.000 0.635 52 A CB -1.114 18.081 19.000 0.324 0.000 0.810 52 A HN 0.870 nan 8.150 nan 0.000 0.446 53 A N 0.091 122.994 122.820 0.137 0.000 1.854 53 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 53 A C 1.997 179.611 177.584 0.049 0.000 1.192 53 A CA 1.489 53.584 52.037 0.096 0.000 0.611 53 A CB -0.438 18.600 19.000 0.064 0.000 0.832 53 A HN 0.371 nan 8.150 nan 0.000 0.442 54 I N -0.049 120.541 120.570 0.033 0.000 2.179 54 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 54 I C 2.512 178.626 176.117 -0.004 0.000 1.088 54 I CA 1.062 62.374 61.300 0.020 0.000 1.357 54 I CB -1.368 36.650 38.000 0.029 0.000 1.051 54 I HN 0.333 nan 8.210 nan 0.000 0.409 55 L N 0.773 121.959 121.223 -0.063 0.000 2.079 55 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 55 L C 2.658 179.331 176.870 -0.328 0.000 1.081 55 L CA 1.637 56.362 54.840 -0.191 0.000 0.752 55 L CB -0.313 41.567 42.059 -0.297 0.000 0.896 55 L HN 0.272 nan 8.230 nan 0.000 0.433 56 K N -0.412 119.772 120.400 -0.360 0.000 2.147 56 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 56 K C 2.070 178.695 176.600 0.043 0.000 1.049 56 K CA 1.098 57.248 56.287 -0.227 0.000 0.936 56 K CB 0.177 32.713 32.500 0.059 0.000 0.722 56 K HN 0.192 nan 8.250 nan 0.000 0.446 57 K N 0.338 120.805 120.400 0.112 0.000 2.007 57 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 57 K C 2.143 179.009 176.600 0.443 0.000 1.047 57 K CA 1.017 57.504 56.287 0.334 0.000 0.937 57 K CB -0.491 32.122 32.500 0.189 0.000 0.718 57 K HN 0.019 nan 8.250 nan 0.000 0.438 58 V N 2.187 122.247 119.914 0.243 0.000 2.380 58 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 58 V C 2.348 178.578 176.094 0.227 0.000 1.063 58 V CA 1.606 64.040 62.300 0.223 0.000 1.055 58 V CB -0.481 31.395 31.823 0.089 0.000 0.657 58 V HN 0.212 nan 8.190 nan 0.000 0.455 59 I N -0.631 120.010 120.570 0.119 0.000 2.353 59 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 59 I C 2.605 178.810 176.117 0.148 0.000 1.119 59 I CA 1.419 62.774 61.300 0.092 0.000 1.417 59 I CB -0.361 37.637 38.000 -0.003 0.000 1.078 59 I HN 0.359 nan 8.210 nan 0.000 0.421 60 Q N 0.437 120.365 119.800 0.215 0.000 2.050 60 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 60 Q C 2.211 178.339 176.000 0.213 0.000 0.980 60 Q CA 2.045 57.999 55.803 0.253 0.000 0.840 60 Q CB -0.221 28.755 28.738 0.396 0.000 0.898 60 Q HN 0.549 nan 8.270 nan 0.000 0.424 61 W N 0.478 121.789 121.300 0.019 0.000 2.355 61 W HA -0.241 4.419 4.660 -0.000 0.000 0.309 61 W C 2.280 178.877 176.519 0.130 0.000 1.206 61 W CA 1.573 58.877 57.345 -0.069 0.000 1.284 61 W CB -0.595 28.739 29.460 -0.211 0.000 1.145 61 W HN 0.240 nan 8.180 nan 0.000 0.502 62 C N -0.143 119.331 119.300 0.289 0.000 2.425 62 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 62 C C 2.607 177.556 174.990 -0.068 0.000 1.280 62 C CA 1.769 60.866 59.018 0.133 0.000 1.744 62 C CB -1.470 26.398 27.740 0.213 0.000 1.989 62 C HN 0.400 nan 8.230 nan 0.000 0.491 63 T N -0.664 113.858 114.554 -0.054 0.000 2.674 63 T HA -0.232 4.118 4.350 -0.000 0.000 0.265 63 T C 1.626 176.154 174.700 -0.286 0.000 1.039 63 T CA 2.069 64.100 62.100 -0.116 0.000 1.150 63 T CB -0.546 68.293 68.868 -0.049 0.000 0.864 63 T HN 0.727 nan 8.240 nan 0.000 0.427 64 H N 0.603 119.350 119.070 -0.538 0.000 2.422 64 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 64 H C 0.970 175.681 175.328 -1.029 0.000 1.098 64 H CA 1.602 57.069 56.048 -0.968 0.000 1.315 64 H CB -0.074 28.651 29.762 -1.727 0.000 1.382 64 H HN 0.496 nan 8.280 nan 0.000 0.523 65 H N -0.413 118.266 119.070 -0.652 0.000 2.472 65 H HA 0.137 4.693 4.556 -0.000 0.000 0.287 65 H C 1.516 176.620 175.328 -0.372 0.000 1.112 65 H CA -0.039 55.658 56.048 -0.585 0.000 1.021 65 H CB 0.361 29.631 29.762 -0.820 0.000 1.635 65 H HN 0.474 nan 8.280 nan 0.000 0.559 66 K N -0.213 120.036 120.400 -0.251 0.000 2.152 66 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 66 K C 0.274 176.800 176.600 -0.122 0.000 1.048 66 K CA 1.812 58.010 56.287 -0.149 0.000 0.933 66 K CB 0.214 32.629 32.500 -0.143 0.000 0.721 66 K HN 0.139 nan 8.250 nan 0.000 0.447 67 D N 0.991 121.296 120.400 -0.158 0.000 2.327 67 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 67 D C -0.067 176.182 176.300 -0.086 0.000 0.989 67 D CA 0.396 54.325 54.000 -0.117 0.000 0.873 67 D CB -0.099 40.617 40.800 -0.140 0.000 0.955 67 D HN 0.284 nan 8.370 nan 0.000 0.515 86 P HA 0.046 nan 4.420 nan 0.000 0.267 86 P C 0.919 178.340 177.300 0.201 0.000 1.201 86 P CA -0.272 62.953 63.100 0.209 0.000 0.775 86 P CB 0.863 32.739 31.700 0.292 0.000 0.854 87 V N 0.738 120.760 119.914 0.180 0.000 2.427 87 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 87 V C 1.791 177.990 176.094 0.174 0.000 1.051 87 V CA 1.567 63.957 62.300 0.150 0.000 1.048 87 V CB -1.169 30.728 31.823 0.124 0.000 0.666 87 V HN 0.727 nan 8.190 nan 0.000 0.456 88 W N 1.579 122.902 121.300 0.037 0.000 2.355 88 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 88 W C 2.070 178.611 176.519 0.037 0.000 1.206 88 W CA 1.945 59.272 57.345 -0.030 0.000 1.284 88 W CB -0.249 29.078 29.460 -0.222 0.000 1.145 88 W HN 0.310 nan 8.180 nan 0.000 0.502 89 D N -0.252 120.358 120.400 0.350 0.000 2.182 89 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 89 D C 2.083 178.499 176.300 0.192 0.000 0.986 89 D CA 1.647 55.857 54.000 0.350 0.000 0.847 89 D CB -0.595 40.511 40.800 0.511 0.000 0.942 89 D HN 0.428 nan 8.370 nan 0.000 0.467 90 Q N -0.100 119.772 119.800 0.121 0.000 2.049 90 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 90 Q C 2.122 178.112 176.000 -0.016 0.000 0.971 90 Q CA 1.364 57.204 55.803 0.062 0.000 0.833 90 Q CB -0.107 28.669 28.738 0.063 0.000 0.896 90 Q HN 0.410 nan 8.270 nan 0.000 0.434 91 E N 0.674 120.832 120.200 -0.071 0.000 2.110 91 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 91 E C 1.638 178.115 176.600 -0.205 0.000 0.988 91 E CA 1.069 57.389 56.400 -0.133 0.000 0.804 91 E CB -0.794 28.814 29.700 -0.153 0.000 0.745 91 E HN 0.298 nan 8.360 nan 0.000 0.458 92 F N 1.528 121.170 119.950 -0.512 0.000 2.095 92 F HA 0.001 4.527 4.527 -0.000 0.000 0.298 92 F C 1.529 177.188 175.800 -0.235 0.000 1.104 92 F CA 1.414 59.089 58.000 -0.542 0.000 1.232 92 F CB -0.039 38.486 39.000 -0.792 0.000 0.987 92 F HN 0.002 nan 8.300 nan 0.000 0.475 93 L N 0.853 121.976 121.223 -0.166 0.000 2.688 93 L HA 0.092 4.432 4.340 -0.000 0.000 0.234 93 L C 0.544 177.327 176.870 -0.146 0.000 1.192 93 L CA 0.012 54.731 54.840 -0.201 0.000 0.984 93 L CB -0.598 41.450 42.059 -0.019 0.000 1.232 93 L HN -0.132 nan 8.230 nan 0.000 0.465 94 K N 2.262 122.565 120.400 -0.161 0.000 2.518 94 K HA 0.248 4.568 4.320 -0.000 0.000 0.244 94 K C -0.532 175.994 176.600 -0.123 0.000 1.232 94 K CA -0.038 56.184 56.287 -0.108 0.000 1.189 94 K CB -0.160 32.285 32.500 -0.092 0.000 1.737 94 K HN 0.126 nan 8.250 nan 0.000 0.333 95 V N -1.238 118.604 119.914 -0.120 0.000 3.158 95 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 95 V C -0.423 175.636 176.094 -0.058 0.000 1.181 95 V CA -1.272 60.964 62.300 -0.107 0.000 1.054 95 V CB 1.607 33.339 31.823 -0.152 0.000 1.085 95 V HN 0.398 nan 8.190 nan 0.000 0.446 96 D N 0.455 120.829 120.400 -0.043 0.000 2.357 96 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 96 D C 0.947 177.255 176.300 0.014 0.000 1.153 96 D CA 0.004 53.994 54.000 -0.017 0.000 0.918 96 D CB 0.770 41.559 40.800 -0.018 0.000 1.181 96 D HN 0.699 nan 8.370 nan 0.000 0.435 97 Q N 0.980 120.805 119.800 0.041 0.000 2.133 97 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 97 Q C 2.109 178.179 176.000 0.115 0.000 0.991 97 Q CA 1.956 57.825 55.803 0.111 0.000 0.867 97 Q CB -0.530 28.289 28.738 0.136 0.000 0.911 97 Q HN 0.805 nan 8.270 nan 0.000 0.417 98 G N 0.343 109.174 108.800 0.052 0.000 2.446 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 98 G C 1.393 176.344 174.900 0.084 0.000 1.168 98 G CA 1.433 46.556 45.100 0.037 0.000 0.771 98 G HN 0.294 nan 8.290 nan 0.000 0.551 99 T N 1.051 115.627 114.554 0.036 0.000 2.746 99 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 99 T C 2.240 176.950 174.700 0.017 0.000 1.039 99 T CA 1.239 63.345 62.100 0.010 0.000 1.142 99 T CB -0.252 68.588 68.868 -0.046 0.000 0.866 99 T HN 0.130 nan 8.240 nan 0.000 0.444 100 L N 0.597 121.835 121.223 0.025 0.000 2.131 100 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 100 L C 1.952 178.848 176.870 0.043 0.000 1.092 100 L CA 1.491 56.337 54.840 0.010 0.000 0.759 100 L CB -0.773 41.304 42.059 0.031 0.000 0.903 100 L HN 0.246 nan 8.230 nan 0.000 0.435 101 F N 0.009 119.935 119.950 -0.040 0.000 2.234 101 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 101 F C 2.269 178.041 175.800 -0.048 0.000 1.087 101 F CA 1.345 59.316 58.000 -0.049 0.000 1.340 101 F CB -0.065 38.914 39.000 -0.035 0.000 1.031 101 F HN 0.141 nan 8.300 nan 0.000 0.500 102 E N 0.570 120.914 120.200 0.239 0.000 2.072 102 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 102 E C 2.483 179.090 176.600 0.011 0.000 0.982 102 E CA 1.070 57.555 56.400 0.141 0.000 0.803 102 E CB -0.677 29.088 29.700 0.108 0.000 0.755 102 E HN 0.447 nan 8.360 nan 0.000 0.453 103 L N 0.680 121.890 121.223 -0.020 0.000 2.046 103 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 103 L C 2.524 179.333 176.870 -0.101 0.000 1.077 103 L CA 0.888 55.696 54.840 -0.054 0.000 0.747 103 L CB -0.354 41.663 42.059 -0.070 0.000 0.896 103 L HN 0.092 nan 8.230 nan 0.000 0.432 104 I N -0.528 119.950 120.570 -0.153 0.000 2.361 104 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 104 I C 2.358 178.359 176.117 -0.194 0.000 1.133 104 I CA 1.186 62.366 61.300 -0.200 0.000 1.413 104 I CB -0.173 37.665 38.000 -0.270 0.000 1.073 104 I HN 0.262 nan 8.210 nan 0.000 0.424 105 L N 0.419 121.519 121.223 -0.206 0.000 2.023 105 L HA -0.140 4.199 4.340 -0.000 0.000 0.205 105 L C 2.924 179.787 176.870 -0.012 0.000 1.073 105 L CA 1.248 56.004 54.840 -0.139 0.000 0.745 105 L CB -0.718 41.265 42.059 -0.126 0.000 0.900 105 L HN 0.206 nan 8.230 nan 0.000 0.435 106 A N 0.362 123.189 122.820 0.011 0.000 1.859 106 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 106 A C 2.543 180.155 177.584 0.047 0.000 1.198 106 A CA 2.178 54.268 52.037 0.088 0.000 0.629 106 A CB -1.064 17.968 19.000 0.053 0.000 0.830 106 A HN 0.411 nan 8.150 nan 0.000 0.446 107 A N 0.073 122.869 122.820 -0.040 0.000 1.903 107 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 107 A C 1.998 179.537 177.584 -0.075 0.000 1.191 107 A CA 2.704 54.685 52.037 -0.094 0.000 0.638 107 A CB -0.960 17.940 19.000 -0.166 0.000 0.823 107 A HN 0.693 nan 8.150 nan 0.000 0.451 108 N N -1.786 116.880 118.700 -0.056 0.000 2.106 108 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 108 N C 1.678 177.196 175.510 0.012 0.000 1.029 108 N CA 1.924 54.951 53.050 -0.039 0.000 0.848 108 N CB -0.484 37.972 38.487 -0.052 0.000 1.007 108 N HN 0.519 nan 8.380 nan 0.000 0.423 109 Y N 0.996 121.260 120.300 -0.060 0.000 2.128 109 Y HA -0.050 4.500 4.550 -0.000 0.000 0.284 109 Y C 1.639 177.522 175.900 -0.028 0.000 1.154 109 Y CA 1.581 59.658 58.100 -0.038 0.000 1.149 109 Y CB -0.524 37.918 38.460 -0.030 0.000 0.976 109 Y HN 0.140 nan 8.280 nan 0.000 0.505 110 L N 0.575 121.615 121.223 -0.305 0.000 2.552 110 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 110 L C 0.302 177.053 176.870 -0.200 0.000 1.146 110 L CA 1.034 55.659 54.840 -0.359 0.000 0.858 110 L CB -0.783 41.166 42.059 -0.183 0.000 0.969 110 L HN 0.221 nan 8.230 nan 0.000 0.451 111 D N 1.491 121.809 120.400 -0.137 0.000 3.038 111 D HA -0.243 4.397 4.640 -0.000 0.000 0.229 111 D C -0.376 175.881 176.300 -0.072 0.000 1.182 111 D CA 0.547 54.492 54.000 -0.091 0.000 0.852 111 D CB -0.857 39.893 40.800 -0.083 0.000 0.932 111 D HN 0.293 nan 8.370 nan 0.000 0.406 112 I N 2.193 122.718 120.570 -0.075 0.000 2.503 112 I HA 0.125 4.295 4.170 -0.000 0.000 0.277 112 I C 1.417 177.486 176.117 -0.080 0.000 1.078 112 I CA -0.938 60.330 61.300 -0.053 0.000 1.184 112 I CB 1.160 39.127 38.000 -0.054 0.000 1.353 112 I HN 0.027 nan 8.210 nan 0.000 0.490 113 K N 4.094 124.467 120.400 -0.045 0.000 2.144 113 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 113 K C 1.815 178.384 176.600 -0.052 0.000 1.047 113 K CA 2.284 58.544 56.287 -0.044 0.000 0.927 113 K CB -0.364 32.127 32.500 -0.014 0.000 0.716 113 K HN 0.635 nan 8.250 nan 0.000 0.454 114 G N 0.537 109.338 108.800 0.001 0.000 2.421 114 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 114 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 114 G C 1.328 176.051 174.900 -0.294 0.000 1.171 114 G CA 0.747 45.893 45.100 0.076 0.000 0.775 114 G HN 0.342 nan 8.290 nan 0.000 0.543 115 L N 0.338 121.087 121.223 -0.789 0.000 2.418 115 L HA 0.334 4.674 4.340 -0.000 0.000 0.218 115 L C 2.347 178.865 176.870 -0.587 0.000 1.125 115 L CA 0.733 54.780 54.840 -1.322 0.000 0.835 115 L CB -0.351 40.845 42.059 -1.439 0.000 0.953 115 L HN 0.230 nan 8.230 nan 0.000 0.454 116 L N -0.075 120.943 121.223 -0.342 0.000 2.072 116 L HA -0.218 4.122 4.340 -0.000 0.000 0.205 116 L C 2.108 178.875 176.870 -0.172 0.000 1.079 116 L CA 1.681 56.391 54.840 -0.215 0.000 0.752 116 L CB -0.020 41.950 42.059 -0.147 0.000 0.906 116 L HN 0.294 nan 8.230 nan 0.000 0.436 117 D N -0.538 119.774 120.400 -0.146 0.000 2.084 117 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 117 D C 2.067 178.327 176.300 -0.067 0.000 0.990 117 D CA 2.006 55.958 54.000 -0.080 0.000 0.826 117 D CB 0.078 40.857 40.800 -0.035 0.000 0.971 117 D HN 0.228 nan 8.370 nan 0.000 0.453 118 V N -0.817 119.046 119.914 -0.085 0.000 2.515 118 V HA -0.160 3.959 4.120 -0.000 0.000 0.250 118 V C 2.418 178.490 176.094 -0.036 0.000 1.058 118 V CA 2.035 64.325 62.300 -0.016 0.000 1.064 118 V CB -1.800 30.062 31.823 0.066 0.000 0.675 118 V HN 0.392 nan 8.190 nan 0.000 0.461 119 T N -2.082 112.406 114.554 -0.109 0.000 2.812 119 T HA -0.179 4.170 4.350 -0.000 0.000 0.264 119 T C 1.944 176.600 174.700 -0.072 0.000 1.042 119 T CA 1.626 63.672 62.100 -0.091 0.000 1.140 119 T CB -1.177 67.607 68.868 -0.140 0.000 0.870 119 T HN 0.529 nan 8.240 nan 0.000 0.445 120 C N 1.800 121.048 119.300 -0.087 0.000 2.425 120 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 120 C C 2.814 177.783 174.990 -0.035 0.000 1.280 120 C CA 0.573 59.546 59.018 -0.075 0.000 1.744 120 C CB -0.926 26.768 27.740 -0.078 0.000 1.989 120 C HN 0.588 nan 8.230 nan 0.000 0.491 121 K N 0.097 120.487 120.400 -0.016 0.000 2.366 121 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 121 K C 1.884 178.501 176.600 0.029 0.000 1.044 121 K CA 1.078 57.372 56.287 0.012 0.000 0.973 121 K CB -0.183 32.331 32.500 0.024 0.000 0.767 121 K HN 0.476 nan 8.250 nan 0.000 0.475 122 T N 0.537 115.106 114.554 0.025 0.000 2.896 122 T HA -0.051 4.298 4.350 -0.000 0.000 0.263 122 T C 1.906 176.646 174.700 0.067 0.000 1.050 122 T CA 0.766 62.892 62.100 0.043 0.000 1.140 122 T CB 0.087 68.975 68.868 0.033 0.000 0.877 122 T HN -0.069 nan 8.240 nan 0.000 0.457 123 V N 1.717 121.663 119.914 0.053 0.000 2.453 123 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 123 V C 2.841 179.009 176.094 0.123 0.000 1.048 123 V CA 1.465 63.825 62.300 0.101 0.000 1.049 123 V CB -1.085 30.708 31.823 -0.050 0.000 0.672 123 V HN 0.483 nan 8.190 nan 0.000 0.457 124 A N 0.641 123.496 122.820 0.058 0.000 1.877 124 A HA -0.270 4.049 4.320 -0.000 0.000 0.216 124 A C 1.997 179.625 177.584 0.074 0.000 1.186 124 A CA 2.266 54.337 52.037 0.057 0.000 0.620 124 A CB -0.876 18.142 19.000 0.030 0.000 0.822 124 A HN 0.683 nan 8.150 nan 0.000 0.443 125 N N -0.878 117.862 118.700 0.066 0.000 2.453 125 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 125 N C 1.664 177.212 175.510 0.064 0.000 1.041 125 N CA 1.030 54.115 53.050 0.057 0.000 0.900 125 N CB -0.185 38.331 38.487 0.049 0.000 0.961 125 N HN 0.520 nan 8.380 nan 0.000 0.443 126 M N 0.056 119.719 119.600 0.105 0.000 2.287 126 M HA 0.019 4.498 4.480 -0.000 0.000 0.266 126 M C 1.858 178.205 176.300 0.078 0.000 1.079 126 M CA 0.955 56.309 55.300 0.091 0.000 1.146 126 M CB 0.004 32.709 32.600 0.175 0.000 1.374 126 M HN 0.122 nan 8.290 nan 0.000 0.435 127 I N 0.236 120.902 120.570 0.160 0.000 2.226 127 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 127 I C 0.697 176.854 176.117 0.066 0.000 1.100 127 I CA 0.894 62.280 61.300 0.143 0.000 1.374 127 I CB -0.373 37.729 38.000 0.171 0.000 1.057 127 I HN 0.204 nan 8.210 nan 0.000 0.413 128 K N 1.403 121.835 120.400 0.053 0.000 2.511 128 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 128 K C 1.019 177.628 176.600 0.014 0.000 1.008 128 K CA 0.770 57.075 56.287 0.029 0.000 1.050 128 K CB 0.216 32.732 32.500 0.027 0.000 0.889 128 K HN 0.484 nan 8.250 nan 0.000 0.484 129 G N 2.955 111.759 108.800 0.005 0.000 2.812 129 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 129 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 129 G C -0.174 174.721 174.900 -0.009 0.000 1.275 129 G CA -0.206 44.892 45.100 -0.004 0.000 0.769 129 G HN 0.549 nan 8.290 nan 0.000 0.527 130 K N 2.415 122.809 120.400 -0.011 0.000 2.414 130 K HA 0.434 4.754 4.320 -0.000 0.000 0.272 130 K C 1.121 177.717 176.600 -0.006 0.000 0.993 130 K CA 0.636 56.911 56.287 -0.019 0.000 0.964 130 K CB 0.572 33.049 32.500 -0.038 0.000 0.925 130 K HN 0.608 nan 8.250 nan 0.000 0.487 131 T N -0.840 113.709 114.554 -0.009 0.000 2.824 131 T HA 0.160 4.510 4.350 -0.000 0.000 0.277 131 T C -1.901 172.808 174.700 0.014 0.000 0.975 131 T CA -1.814 60.286 62.100 -0.001 0.000 0.966 131 T CB 0.930 69.794 68.868 -0.006 0.000 1.054 131 T HN 0.225 nan 8.240 nan 0.000 0.533 132 P HA -0.079 nan 4.420 nan 0.000 0.218 132 P C 1.428 178.759 177.300 0.052 0.000 1.148 132 P CA 0.953 64.084 63.100 0.053 0.000 0.822 132 P CB 0.102 31.836 31.700 0.056 0.000 0.784 133 E N 0.605 120.823 120.200 0.030 0.000 2.028 133 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 133 E C 1.758 178.360 176.600 0.004 0.000 0.984 133 E CA 1.481 57.895 56.400 0.022 0.000 0.800 133 E CB -0.798 28.909 29.700 0.012 0.000 0.758 133 E HN 0.242 nan 8.360 nan 0.000 0.448 134 E N -0.043 120.149 120.200 -0.012 0.000 2.265 134 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 134 E C 2.105 178.663 176.600 -0.070 0.000 0.996 134 E CA 0.930 57.305 56.400 -0.042 0.000 0.832 134 E CB -0.111 29.562 29.700 -0.045 0.000 0.756 134 E HN 0.400 nan 8.360 nan 0.000 0.491 135 I N 0.688 121.241 120.570 -0.028 0.000 2.333 135 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 135 I C 2.397 178.532 176.117 0.030 0.000 1.106 135 I CA 0.735 62.026 61.300 -0.014 0.000 1.411 135 I CB -0.136 37.923 38.000 0.098 0.000 1.082 135 I HN 0.031 nan 8.210 nan 0.000 0.420 136 R N 1.180 121.711 120.500 0.052 0.000 2.073 136 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 136 R C 2.229 178.543 176.300 0.023 0.000 1.134 136 R CA 1.244 57.383 56.100 0.064 0.000 0.952 136 R CB -0.355 29.977 30.300 0.055 0.000 0.850 136 R HN 0.367 nan 8.270 nan 0.000 0.433 137 K N 0.357 120.747 120.400 -0.016 0.000 1.980 137 K HA -0.202 4.118 4.320 -0.000 0.000 0.223 137 K C 2.414 178.970 176.600 -0.074 0.000 1.052 137 K CA 2.367 58.629 56.287 -0.041 0.000 0.974 137 K CB -0.907 31.560 32.500 -0.055 0.000 0.734 137 K HN 0.345 nan 8.250 nan 0.000 0.447 138 T N 0.507 114.963 114.554 -0.164 0.000 2.505 138 T HA -0.250 4.100 4.350 -0.000 0.000 0.259 138 T C 1.836 176.421 174.700 -0.191 0.000 1.158 138 T CA 1.868 63.799 62.100 -0.282 0.000 1.190 138 T CB -1.131 67.380 68.868 -0.594 0.000 0.864 138 T HN 0.261 nan 8.240 nan 0.000 0.413 139 F N 2.319 122.273 119.950 0.007 0.000 2.771 139 F HA 0.214 4.741 4.527 -0.000 0.000 0.299 139 F C 1.093 176.891 175.800 -0.002 0.000 1.177 139 F CA 0.139 58.147 58.000 0.014 0.000 1.450 139 F CB -0.983 38.036 39.000 0.033 0.000 1.114 139 F HN 0.275 nan 8.300 nan 0.000 0.587 140 N N 1.840 120.611 118.700 0.119 0.000 2.537 140 N HA -0.192 4.548 4.740 -0.000 0.000 0.286 140 N C -1.406 174.146 175.510 0.071 0.000 1.245 140 N CA 0.209 53.295 53.050 0.061 0.000 0.704 140 N CB -0.732 37.771 38.487 0.027 0.000 0.910 140 N HN 0.059 nan 8.380 nan 0.000 0.542 141 I N 1.522 122.134 120.570 0.070 0.000 2.465 141 I HA 0.254 4.423 4.170 -0.000 0.000 0.291 141 I C 0.788 176.919 176.117 0.023 0.000 1.014 141 I CA -0.725 60.606 61.300 0.052 0.000 1.093 141 I CB 1.554 39.601 38.000 0.078 0.000 1.267 141 I HN 0.398 nan 8.210 nan 0.000 0.431 142 K N 4.809 125.208 120.400 -0.002 0.000 2.350 142 K HA 0.051 4.371 4.320 -0.000 0.000 0.279 142 K C 0.282 176.863 176.600 -0.030 0.000 1.027 142 K CA -0.208 56.070 56.287 -0.015 0.000 0.969 142 K CB 0.615 33.098 32.500 -0.027 0.000 0.954 142 K HN 0.523 nan 8.250 nan 0.000 0.474 143 N N 4.289 122.983 118.700 -0.011 0.000 2.415 143 N HA -0.019 4.721 4.740 -0.000 0.000 0.250 143 N C -0.452 175.024 175.510 -0.055 0.000 1.127 143 N CA -0.030 53.018 53.050 -0.003 0.000 0.945 143 N CB 0.704 39.229 38.487 0.063 0.000 1.196 143 N HN 0.570 nan 8.380 nan 0.000 0.499 144 D N 2.635 122.913 120.400 -0.204 0.000 2.347 144 D HA -0.046 4.594 4.640 -0.000 0.000 0.215 144 D C 0.252 176.450 176.300 -0.172 0.000 0.976 144 D CA 0.530 54.392 54.000 -0.230 0.000 0.884 144 D CB 0.224 40.812 40.800 -0.353 0.000 0.915 144 D HN 0.469 nan 8.370 nan 0.000 0.526 145 F N 1.047 121.004 119.950 0.012 0.000 2.410 145 F HA 0.108 4.635 4.527 -0.000 0.000 0.334 145 F C 1.412 177.217 175.800 0.009 0.000 1.134 145 F CA -0.171 57.836 58.000 0.011 0.000 1.227 145 F CB 0.817 39.824 39.000 0.012 0.000 1.194 145 F HN -0.389 nan 8.300 nan 0.000 0.571 146 T N 1.497 116.215 114.554 0.273 0.000 2.902 146 T HA 0.109 4.459 4.350 -0.000 0.000 0.283 146 T C 0.921 175.675 174.700 0.091 0.000 1.009 146 T CA -0.626 61.553 62.100 0.133 0.000 1.051 146 T CB 1.435 70.362 68.868 0.099 0.000 0.999 146 T HN 0.595 nan 8.240 nan 0.000 0.474 147 E N 0.941 121.173 120.200 0.054 0.000 2.331 147 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 147 E C 1.717 178.315 176.600 -0.004 0.000 1.008 147 E CA 0.861 57.273 56.400 0.020 0.000 0.843 147 E CB 0.208 29.918 29.700 0.016 0.000 0.761 147 E HN 0.679 nan 8.360 nan 0.000 0.507 148 E N 0.573 120.778 120.200 0.008 0.000 2.250 148 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 148 E C 1.498 178.086 176.600 -0.019 0.000 0.986 148 E CA 0.348 56.747 56.400 -0.003 0.000 0.849 148 E CB 0.302 30.009 29.700 0.012 0.000 0.797 148 E HN 0.261 nan 8.360 nan 0.000 0.482 149 E N 0.514 120.708 120.200 -0.011 0.000 2.076 149 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 149 E C 1.731 178.184 176.600 -0.244 0.000 0.979 149 E CA 0.707 57.078 56.400 -0.048 0.000 0.807 149 E CB 0.092 29.860 29.700 0.114 0.000 0.761 149 E HN 0.279 nan 8.360 nan 0.000 0.454 150 E N 0.725 120.751 120.200 -0.291 0.000 2.338 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 150 E C 1.910 178.384 176.600 -0.210 0.000 1.007 150 E CA 0.575 56.745 56.400 -0.383 0.000 0.849 150 E CB 0.010 29.564 29.700 -0.242 0.000 0.774 150 E HN 0.194 nan 8.360 nan 0.000 0.506 151 A N 1.227 123.969 122.820 -0.129 0.000 1.872 151 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 151 A C 2.122 179.662 177.584 -0.074 0.000 1.187 151 A CA 1.291 53.281 52.037 -0.079 0.000 0.614 151 A CB -0.337 18.636 19.000 -0.045 0.000 0.826 151 A HN 0.174 nan 8.150 nan 0.000 0.442 152 Q N -0.209 119.546 119.800 -0.076 0.000 2.049 152 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 152 Q C 1.978 177.942 176.000 -0.061 0.000 0.971 152 Q CA 1.737 57.511 55.803 -0.049 0.000 0.833 152 Q CB -0.188 28.532 28.738 -0.029 0.000 0.896 152 Q HN 0.378 nan 8.270 nan 0.000 0.434 153 V N 1.369 121.206 119.914 -0.129 0.000 2.282 153 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 153 V C 2.523 178.565 176.094 -0.087 0.000 1.057 153 V CA 2.392 64.612 62.300 -0.132 0.000 1.032 153 V CB -0.819 30.822 31.823 -0.304 0.000 0.645 153 V HN 0.426 nan 8.190 nan 0.000 0.447 154 R N 0.248 120.684 120.500 -0.108 0.000 2.081 154 R HA -0.219 4.120 4.340 -0.000 0.000 0.235 154 R C 2.438 178.716 176.300 -0.037 0.000 1.131 154 R CA 2.094 58.148 56.100 -0.077 0.000 0.960 154 R CB -0.258 29.995 30.300 -0.079 0.000 0.856 154 R HN 0.522 nan 8.270 nan 0.000 0.436 155 K N 0.690 121.079 120.400 -0.019 0.000 2.025 155 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 155 K C 1.615 178.255 176.600 0.066 0.000 1.049 155 K CA 1.802 58.099 56.287 0.016 0.000 0.933 155 K CB 0.018 32.525 32.500 0.013 0.000 0.714 155 K HN 0.281 nan 8.250 nan 0.000 0.438 156 E N 0.126 120.367 120.200 0.069 0.000 2.333 156 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 156 E C 0.500 177.256 176.600 0.259 0.000 1.007 156 E CA 0.633 57.119 56.400 0.143 0.000 0.845 156 E CB 0.074 29.834 29.700 0.099 0.000 0.766 156 E HN 0.331 nan 8.360 nan 0.000 0.507 157 N N -0.003 118.758 118.700 0.102 0.000 2.235 157 N HA 0.053 4.793 4.740 -0.000 0.000 0.231 157 N C 0.724 176.060 175.510 -0.291 0.000 1.177 157 N CA 0.059 53.058 53.050 -0.085 0.000 0.874 157 N CB 0.673 39.091 38.487 -0.116 0.000 1.097 157 N HN 0.204 nan 8.380 nan 0.000 0.518 158 Q N 0.243 119.993 119.800 -0.083 0.000 2.046 158 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 158 Q C 1.802 177.722 176.000 -0.133 0.000 0.975 158 Q CA 1.234 56.985 55.803 -0.086 0.000 0.836 158 Q CB -0.251 28.498 28.738 0.019 0.000 0.896 158 Q HN 0.573 nan 8.270 nan 0.000 0.428 159 W N 0.943 122.239 121.300 -0.007 0.000 2.296 159 W HA -0.234 4.425 4.660 -0.000 0.000 0.296 159 W C 1.238 177.755 176.519 -0.003 0.000 1.220 159 W CA 0.233 57.575 57.345 -0.005 0.000 1.223 159 W CB -1.413 28.045 29.460 -0.004 0.000 1.139 159 W HN 0.174 nan 8.180 nan 0.000 0.534 160 C N 0.000 118.661 119.300 -1.066 0.000 2.653 160 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 160 C CA 0.000 58.421 59.018 -0.995 0.000 1.963 160 C CB 0.000 26.925 27.740 -1.359 0.000 2.134 160 C HN 0.000 nan 8.230 nan 0.000 0.568