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 3ota_1_W DATA FIRST_RESID 2 DATA SEQUENCE IVGLGTDIAE IERVEKALAR SGENFARRIL TDSELEQFHA SKQQGRFLAK DATA SEQUENCE RFAAKEAASK ALGTGIAQGV TFHDFTISHD KLGKPLLILS GQAAELASQL DATA SEQUENCE QVENIHLSIS DERHYAXATV ILER 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.016 0.000 1.063 2 I CA 0.000 61.312 61.300 0.020 0.000 1.566 2 I CB 0.000 38.008 38.000 0.014 0.000 1.214 3 V N 3.848 123.774 119.914 0.020 0.000 2.878 3 V HA 0.333 4.453 4.120 -0.000 0.000 0.250 3 V C 0.965 177.066 176.094 0.012 0.000 1.075 3 V CA 1.476 63.785 62.300 0.014 0.000 1.096 3 V CB 0.394 32.226 31.823 0.014 0.000 0.724 3 V HN 0.888 nan 8.190 nan 0.000 0.467 4 G N -0.457 108.352 108.800 0.015 0.000 2.616 4 G HA2 0.541 4.500 3.960 -0.000 0.000 0.294 4 G HA3 0.541 4.500 3.960 -0.000 0.000 0.294 4 G C -2.345 172.561 174.900 0.011 0.000 1.489 4 G CA -0.430 44.676 45.100 0.010 0.000 0.836 4 G HN 0.033 nan 8.290 nan 0.000 0.527 5 L N 0.649 121.873 121.223 0.001 0.000 2.431 5 L HA 0.955 5.295 4.340 -0.000 0.000 0.266 5 L C -0.031 176.829 176.870 -0.016 0.000 0.978 5 L CA -0.079 54.759 54.840 -0.003 0.000 0.822 5 L CB 2.144 44.200 42.059 -0.004 0.000 1.310 5 L HN 1.230 nan 8.230 nan 0.000 0.409 6 G N 1.177 109.963 108.800 -0.024 0.000 2.667 6 G HA2 0.640 4.600 3.960 -0.000 0.000 0.298 6 G HA3 0.640 4.600 3.960 -0.000 0.000 0.298 6 G C -1.613 173.263 174.900 -0.040 0.000 1.377 6 G CA -0.383 44.692 45.100 -0.042 0.000 0.964 6 G HN 0.687 nan 8.290 nan 0.000 0.493 7 T N -0.559 113.970 114.554 -0.041 0.000 2.894 7 T HA 0.642 4.992 4.350 -0.000 0.000 0.309 7 T C -2.090 172.593 174.700 -0.029 0.000 1.208 7 T CA -0.453 61.629 62.100 -0.030 0.000 1.016 7 T CB 2.317 71.174 68.868 -0.018 0.000 1.192 7 T HN 0.692 nan 8.240 nan 0.000 0.491 8 D N 1.328 121.721 120.400 -0.013 0.000 2.717 8 D HA 0.578 5.217 4.640 -0.000 0.000 0.223 8 D C -1.603 174.728 176.300 0.051 0.000 1.240 8 D CA -0.475 53.532 54.000 0.012 0.000 0.801 8 D CB 1.684 42.476 40.800 -0.014 0.000 1.556 8 D HN 0.599 nan 8.370 nan 0.000 0.462 9 I N 1.868 122.489 120.570 0.084 0.000 2.545 9 I HA 0.835 5.005 4.170 -0.000 0.000 0.292 9 I C -1.584 174.655 176.117 0.203 0.000 1.040 9 I CA -0.593 60.778 61.300 0.119 0.000 1.068 9 I CB 1.520 39.550 38.000 0.051 0.000 1.251 9 I HN 0.532 nan 8.210 nan 0.000 0.424 10 A N 5.904 128.879 122.820 0.259 0.000 2.371 10 A HA 0.463 4.782 4.320 -0.000 0.000 0.311 10 A C -0.890 176.853 177.584 0.265 0.000 1.068 10 A CA -0.588 51.610 52.037 0.268 0.000 0.744 10 A CB 1.295 20.471 19.000 0.293 0.000 1.239 10 A HN 0.771 nan 8.150 nan 0.000 0.435 11 E N 2.679 122.994 120.200 0.191 0.000 2.129 11 E HA 0.273 4.623 4.350 -0.000 0.000 0.283 11 E C 0.381 176.954 176.600 -0.046 0.000 1.080 11 E CA -0.317 56.102 56.400 0.032 0.000 0.867 11 E CB 0.319 30.044 29.700 0.043 0.000 1.056 11 E HN 0.627 nan 8.360 nan 0.000 0.404 12 I N 3.918 124.434 120.570 -0.089 0.000 2.264 12 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 12 I C 2.287 178.382 176.117 -0.037 0.000 1.111 12 I CA 1.128 62.406 61.300 -0.037 0.000 1.382 12 I CB -0.217 37.761 38.000 -0.036 0.000 1.060 12 I HN 0.692 nan 8.210 nan 0.000 0.418 13 E N 1.316 121.482 120.200 -0.057 0.000 2.118 13 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 13 E C 2.338 178.905 176.600 -0.055 0.000 0.992 13 E CA 1.121 57.496 56.400 -0.040 0.000 0.804 13 E CB 0.098 29.777 29.700 -0.036 0.000 0.741 13 E HN 0.428 nan 8.360 nan 0.000 0.458 14 R N -0.150 120.308 120.500 -0.070 0.000 2.092 14 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 14 R C 2.442 178.658 176.300 -0.140 0.000 1.119 14 R CA 1.244 57.285 56.100 -0.099 0.000 0.970 14 R CB -0.189 30.056 30.300 -0.092 0.000 0.864 14 R HN 0.118 nan 8.270 nan 0.000 0.440 15 V N 1.485 121.342 119.914 -0.095 0.000 2.358 15 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 15 V C 2.027 178.114 176.094 -0.011 0.000 1.047 15 V CA 1.773 64.049 62.300 -0.041 0.000 1.035 15 V CB -0.441 31.412 31.823 0.049 0.000 0.658 15 V HN 0.330 nan 8.190 nan 0.000 0.452 16 E N 0.091 120.290 120.200 -0.001 0.000 2.077 16 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 16 E C 2.310 178.891 176.600 -0.031 0.000 0.989 16 E CA 1.302 57.709 56.400 0.012 0.000 0.800 16 E CB -0.162 29.543 29.700 0.009 0.000 0.746 16 E HN 0.570 nan 8.360 nan 0.000 0.452 17 K N 0.445 120.802 120.400 -0.072 0.000 2.057 17 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 17 K C 2.204 178.716 176.600 -0.147 0.000 1.049 17 K CA 1.055 57.287 56.287 -0.092 0.000 0.931 17 K CB -0.137 32.306 32.500 -0.093 0.000 0.714 17 K HN 0.051 nan 8.250 nan 0.000 0.440 18 A N 1.400 124.061 122.820 -0.266 0.000 1.933 18 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 18 A C 2.107 179.519 177.584 -0.287 0.000 1.175 18 A CA 1.283 53.034 52.037 -0.477 0.000 0.628 18 A CB -0.596 17.726 19.000 -1.131 0.000 0.814 18 A HN 0.163 nan 8.150 nan 0.000 0.444 19 L N -0.971 120.203 121.223 -0.082 0.000 2.093 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 19 L C 3.036 179.939 176.870 0.054 0.000 1.085 19 L CA 0.925 55.830 54.840 0.108 0.000 0.755 19 L CB -0.449 41.735 42.059 0.209 0.000 0.904 19 L HN 0.432 nan 8.230 nan 0.000 0.435 20 A N -0.003 122.821 122.820 0.006 0.000 2.015 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 20 A C 2.358 179.936 177.584 -0.010 0.000 1.163 20 A CA 1.291 53.328 52.037 -0.000 0.000 0.646 20 A CB -0.316 18.676 19.000 -0.013 0.000 0.806 20 A HN 0.355 nan 8.150 nan 0.000 0.448 21 R N -1.324 119.154 120.500 -0.035 0.000 2.075 21 R HA 0.115 4.455 4.340 -0.000 0.000 0.220 21 R C 1.552 177.846 176.300 -0.009 0.000 1.118 21 R CA 1.448 57.527 56.100 -0.035 0.000 0.986 21 R CB -0.115 30.144 30.300 -0.070 0.000 0.884 21 R HN 0.398 nan 8.270 nan 0.000 0.439 22 S N -0.746 114.954 115.700 -0.000 0.000 2.578 22 S HA 0.225 4.694 4.470 -0.000 0.000 0.228 22 S C 0.821 175.492 174.600 0.118 0.000 1.022 22 S CA 0.200 58.431 58.200 0.051 0.000 0.967 22 S CB 1.271 64.499 63.200 0.048 0.000 0.914 22 S HN 0.615 nan 8.310 nan 0.000 0.515 23 G N 2.778 111.660 108.800 0.136 0.000 2.685 23 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.329 23 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.329 23 G C 0.808 175.843 174.900 0.225 0.000 1.271 23 G CA 1.233 46.443 45.100 0.183 0.000 1.003 23 G HN 0.456 nan 8.290 nan 0.000 0.549 24 E N 0.754 121.068 120.200 0.190 0.000 2.118 24 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 24 E C 2.395 179.068 176.600 0.123 0.000 0.992 24 E CA 1.952 58.462 56.400 0.184 0.000 0.804 24 E CB -0.318 29.483 29.700 0.169 0.000 0.741 24 E HN 0.465 nan 8.360 nan 0.000 0.458 25 N N -0.326 118.448 118.700 0.124 0.000 2.166 25 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 25 N C 1.575 177.162 175.510 0.129 0.000 1.019 25 N CA 1.175 54.290 53.050 0.109 0.000 0.856 25 N CB -0.484 38.065 38.487 0.102 0.000 0.993 25 N HN 0.250 nan 8.380 nan 0.000 0.426 26 F N 1.695 121.645 119.950 0.001 0.000 2.113 26 F HA 0.040 4.567 4.527 0.001 0.000 0.297 26 F C 2.235 177.986 175.800 -0.081 0.000 1.103 26 F CA 1.158 59.137 58.000 -0.034 0.000 1.248 26 F CB -0.608 38.371 39.000 -0.036 0.000 0.999 26 F HN 0.013 nan 8.300 nan 0.000 0.475 27 A N 0.744 123.439 122.820 -0.208 0.000 1.902 27 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 27 A C 2.326 179.673 177.584 -0.394 0.000 1.181 27 A CA 1.675 53.413 52.037 -0.499 0.000 0.623 27 A CB -0.742 17.927 19.000 -0.552 0.000 0.818 27 A HN 0.464 nan 8.150 nan 0.000 0.443 28 R N -1.379 119.019 120.500 -0.170 0.000 2.237 28 R HA -0.015 4.325 4.340 -0.000 0.000 0.219 28 R C 2.215 178.558 176.300 0.071 0.000 1.080 28 R CA 1.014 57.090 56.100 -0.041 0.000 0.995 28 R CB -0.159 30.162 30.300 0.035 0.000 0.875 28 R HN 0.372 nan 8.270 nan 0.000 0.462 29 R N 0.358 120.810 120.500 -0.080 0.000 2.115 29 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 29 R C 1.722 177.919 176.300 -0.171 0.000 1.111 29 R CA 1.080 57.120 56.100 -0.101 0.000 0.976 29 R CB 0.109 30.335 30.300 -0.123 0.000 0.870 29 R HN 0.104 nan 8.270 nan 0.000 0.445 30 I N -0.473 119.899 120.570 -0.329 0.000 2.810 30 I HA 0.076 4.246 4.170 -0.000 0.000 0.262 30 I C 0.550 176.641 176.117 -0.043 0.000 1.131 30 I CA 0.533 61.560 61.300 -0.455 0.000 1.453 30 I CB -0.457 37.153 38.000 -0.650 0.000 1.161 30 I HN -0.003 nan 8.210 nan 0.000 0.444 31 L N 1.424 122.601 121.223 -0.076 0.000 2.322 31 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 31 L C 0.754 177.523 176.870 -0.167 0.000 1.036 31 L CA -0.514 54.279 54.840 -0.078 0.000 0.807 31 L CB 1.486 43.420 42.059 -0.208 0.000 1.226 31 L HN 0.170 nan 8.230 nan 0.000 0.433 32 T N -3.034 111.397 114.554 -0.205 0.000 2.788 32 T HA 0.062 4.412 4.350 -0.000 0.000 0.287 32 T C 0.717 175.280 174.700 -0.228 0.000 1.007 32 T CA -0.663 61.214 62.100 -0.372 0.000 1.005 32 T CB 1.002 69.749 68.868 -0.202 0.000 1.012 32 T HN 0.503 nan 8.240 nan 0.000 0.530 33 D N 0.360 120.638 120.400 -0.203 0.000 2.149 33 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 33 D C 2.211 178.473 176.300 -0.063 0.000 0.990 33 D CA 1.459 55.397 54.000 -0.104 0.000 0.839 33 D CB -0.504 40.256 40.800 -0.067 0.000 0.948 33 D HN 0.603 nan 8.370 nan 0.000 0.460 34 S N -0.085 115.583 115.700 -0.054 0.000 2.383 34 S HA -0.140 4.329 4.470 -0.000 0.000 0.227 34 S C 1.695 176.299 174.600 0.007 0.000 1.026 34 S CA 1.002 59.193 58.200 -0.015 0.000 0.981 34 S CB -0.026 63.170 63.200 -0.007 0.000 0.818 34 S HN 0.229 nan 8.310 nan 0.000 0.472 35 E N 0.404 120.606 120.200 0.004 0.000 2.204 35 E HA -0.013 4.336 4.350 -0.000 0.000 0.194 35 E C 1.947 178.565 176.600 0.029 0.000 0.989 35 E CA 0.731 57.171 56.400 0.067 0.000 0.824 35 E CB -0.158 29.586 29.700 0.074 0.000 0.756 35 E HN 0.476 nan 8.360 nan 0.000 0.477 36 L N 0.774 121.945 121.223 -0.086 0.000 2.191 36 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 36 L C 2.369 179.069 176.870 -0.283 0.000 1.103 36 L CA 0.776 55.472 54.840 -0.241 0.000 0.769 36 L CB -0.085 41.809 42.059 -0.275 0.000 0.908 36 L HN 0.078 nan 8.230 nan 0.000 0.438 37 E N 0.220 120.368 120.200 -0.087 0.000 2.051 37 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 37 E C 2.210 178.793 176.600 -0.028 0.000 0.991 37 E CA 1.439 57.832 56.400 -0.011 0.000 0.799 37 E CB 0.012 29.728 29.700 0.028 0.000 0.748 37 E HN 0.454 nan 8.360 nan 0.000 0.449 38 Q N -0.918 118.880 119.800 -0.003 0.000 2.079 38 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 38 Q C 2.063 177.861 176.000 -0.337 0.000 0.974 38 Q CA 1.314 57.113 55.803 -0.007 0.000 0.840 38 Q CB -0.326 28.560 28.738 0.246 0.000 0.898 38 Q HN 0.315 nan 8.270 nan 0.000 0.430 39 F N 1.436 120.956 119.950 -0.717 0.000 2.069 39 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 39 F C 2.138 177.617 175.800 -0.536 0.000 1.113 39 F CA 1.748 59.074 58.000 -1.125 0.000 1.214 39 F CB -0.291 38.272 39.000 -0.729 0.000 0.978 39 F HN 0.112 nan 8.300 nan 0.000 0.474 40 H N 0.044 118.910 119.070 -0.341 0.000 2.422 40 H HA -0.020 4.535 4.556 -0.001 0.000 0.298 40 H C 2.272 177.411 175.328 -0.316 0.000 1.098 40 H CA 1.096 56.942 56.048 -0.338 0.000 1.315 40 H CB -1.017 28.680 29.762 -0.109 0.000 1.382 40 H HN 0.409 nan 8.280 nan 0.000 0.523 41 A N 0.209 122.943 122.820 -0.144 0.000 2.167 41 A HA 0.007 4.326 4.320 -0.000 0.000 0.214 41 A C 1.634 179.123 177.584 -0.159 0.000 1.151 41 A CA 0.374 52.341 52.037 -0.116 0.000 0.735 41 A CB -0.128 18.835 19.000 -0.061 0.000 0.802 41 A HN 0.261 nan 8.150 nan 0.000 0.467 42 S N -0.477 115.055 115.700 -0.280 0.000 2.576 42 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 42 S C 0.736 175.226 174.600 -0.184 0.000 1.339 42 S CA -0.257 57.814 58.200 -0.215 0.000 1.039 42 S CB 0.586 63.607 63.200 -0.299 0.000 0.902 42 S HN 0.420 nan 8.310 nan 0.000 0.516 43 K N 1.537 121.881 120.400 -0.093 0.000 2.358 43 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 43 K C 0.078 176.648 176.600 -0.049 0.000 1.025 43 K CA 0.047 56.288 56.287 -0.076 0.000 1.104 43 K CB 0.296 32.768 32.500 -0.047 0.000 0.855 43 K HN 0.724 nan 8.250 nan 0.000 0.531 44 Q N -0.231 119.554 119.800 -0.026 0.000 3.048 44 Q HA 0.206 4.545 4.340 -0.000 0.000 0.337 44 Q C 0.055 176.093 176.000 0.063 0.000 0.845 44 Q CA -0.246 55.569 55.803 0.019 0.000 0.942 44 Q CB 0.765 29.530 28.738 0.045 0.000 1.454 44 Q HN 0.013 nan 8.270 nan 0.000 0.392 45 Q N 0.820 120.604 119.800 -0.027 0.000 2.124 45 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 45 Q C 1.860 178.044 176.000 0.307 0.000 0.977 45 Q CA 1.864 57.655 55.803 -0.019 0.000 0.850 45 Q CB 0.015 28.495 28.738 -0.429 0.000 0.901 45 Q HN 0.782 nan 8.270 nan 0.000 0.429 46 G N 1.289 110.210 108.800 0.203 0.000 2.446 46 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 46 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 46 G C 1.355 176.376 174.900 0.202 0.000 1.168 46 G CA 0.671 45.894 45.100 0.205 0.000 0.771 46 G HN 0.225 nan 8.290 nan 0.000 0.551 47 R N -0.691 119.907 120.500 0.165 0.000 2.081 47 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 47 R C 2.354 178.774 176.300 0.200 0.000 1.131 47 R CA 1.195 57.379 56.100 0.140 0.000 0.960 47 R CB -0.710 29.647 30.300 0.095 0.000 0.856 47 R HN 0.421 nan 8.270 nan 0.000 0.436 48 F N 1.620 121.643 119.950 0.121 0.000 2.065 48 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 48 F C 2.113 178.021 175.800 0.180 0.000 1.112 48 F CA 1.447 59.543 58.000 0.160 0.000 1.212 48 F CB -0.161 38.962 39.000 0.205 0.000 0.975 48 F HN -0.036 nan 8.300 nan 0.000 0.476 49 L N 0.498 122.054 121.223 0.555 0.000 2.156 49 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 49 L C 2.397 179.377 176.870 0.183 0.000 1.095 49 L CA 1.783 56.822 54.840 0.332 0.000 0.770 49 L CB -1.273 40.927 42.059 0.235 0.000 0.914 49 L HN 0.169 nan 8.230 nan 0.000 0.439 50 A N -0.461 122.463 122.820 0.174 0.000 1.908 50 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 50 A C 2.349 180.029 177.584 0.159 0.000 1.181 50 A CA 2.004 54.129 52.037 0.147 0.000 0.627 50 A CB -0.480 18.586 19.000 0.109 0.000 0.818 50 A HN 0.488 nan 8.150 nan 0.000 0.445 51 K N -0.948 119.504 120.400 0.087 0.000 2.057 51 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 51 K C 2.300 178.908 176.600 0.014 0.000 1.050 51 K CA 1.117 57.424 56.287 0.035 0.000 0.935 51 K CB -0.141 32.338 32.500 -0.034 0.000 0.715 51 K HN 0.241 nan 8.250 nan 0.000 0.439 52 R N 0.230 120.721 120.500 -0.015 0.000 2.075 52 R HA -0.100 4.239 4.340 -0.000 0.000 0.232 52 R C 2.159 178.488 176.300 0.048 0.000 1.126 52 R CA 1.126 57.216 56.100 -0.017 0.000 0.963 52 R CB -0.818 29.470 30.300 -0.020 0.000 0.858 52 R HN 0.234 nan 8.270 nan 0.000 0.435 53 F N 1.653 121.572 119.950 -0.051 0.000 2.095 53 F HA -0.206 4.321 4.527 0.000 0.000 0.298 53 F C 2.307 178.125 175.800 0.030 0.000 1.104 53 F CA 1.653 59.633 58.000 -0.033 0.000 1.232 53 F CB -0.343 38.634 39.000 -0.038 0.000 0.987 53 F HN 0.054 nan 8.300 nan 0.000 0.475 54 A N 0.315 123.243 122.820 0.181 0.000 1.902 54 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 54 A C 2.390 179.937 177.584 -0.062 0.000 1.181 54 A CA 1.854 53.931 52.037 0.067 0.000 0.623 54 A CB -1.581 17.492 19.000 0.121 0.000 0.818 54 A HN 0.526 nan 8.150 nan 0.000 0.443 55 A N -0.117 122.668 122.820 -0.057 0.000 1.902 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 55 A C 2.123 179.583 177.584 -0.206 0.000 1.181 55 A CA 1.753 53.728 52.037 -0.102 0.000 0.623 55 A CB -0.407 18.547 19.000 -0.077 0.000 0.818 55 A HN 0.547 nan 8.150 nan 0.000 0.443 56 K N -0.301 119.963 120.400 -0.227 0.000 2.097 56 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 56 K C 1.914 178.159 176.600 -0.592 0.000 1.050 56 K CA 1.270 57.295 56.287 -0.436 0.000 0.938 56 K CB -0.171 32.265 32.500 -0.107 0.000 0.718 56 K HN 0.565 nan 8.250 nan 0.000 0.442 57 E N 0.967 120.916 120.200 -0.420 0.000 2.051 57 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 57 E C 2.184 178.596 176.600 -0.313 0.000 0.991 57 E CA 1.124 57.286 56.400 -0.396 0.000 0.799 57 E CB -0.152 29.322 29.700 -0.377 0.000 0.748 57 E HN 0.300 nan 8.360 nan 0.000 0.449 58 A N 1.787 124.462 122.820 -0.242 0.000 1.908 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 58 A C 2.445 179.902 177.584 -0.212 0.000 1.181 58 A CA 2.022 53.955 52.037 -0.173 0.000 0.627 58 A CB -0.638 18.293 19.000 -0.114 0.000 0.818 58 A HN 0.295 nan 8.150 nan 0.000 0.445 59 A N 0.203 122.824 122.820 -0.333 0.000 1.902 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 59 A C 2.518 179.913 177.584 -0.314 0.000 1.181 59 A CA 2.361 54.197 52.037 -0.334 0.000 0.623 59 A CB -0.985 17.729 19.000 -0.477 0.000 0.818 59 A HN 1.067 nan 8.150 nan 0.000 0.443 60 S N -0.139 115.237 115.700 -0.540 0.000 2.402 60 S HA -0.141 4.328 4.470 -0.000 0.000 0.229 60 S C 1.778 176.316 174.600 -0.104 0.000 1.021 60 S CA 1.450 59.517 58.200 -0.222 0.000 0.974 60 S CB -0.312 62.709 63.200 -0.298 0.000 0.800 60 S HN 0.610 nan 8.310 nan 0.000 0.484 61 K N 1.338 121.657 120.400 -0.135 0.000 2.167 61 K HA 0.239 4.558 4.320 -0.000 0.000 0.203 61 K C 2.493 179.066 176.600 -0.045 0.000 1.052 61 K CA 0.888 57.128 56.287 -0.078 0.000 0.956 61 K CB -0.414 32.039 32.500 -0.078 0.000 0.735 61 K HN 0.480 nan 8.250 nan 0.000 0.451 62 A N 1.172 123.964 122.820 -0.046 0.000 1.969 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 62 A C 1.999 179.588 177.584 0.007 0.000 1.169 62 A CA 1.069 53.097 52.037 -0.015 0.000 0.635 62 A CB -0.352 18.642 19.000 -0.010 0.000 0.810 62 A HN 0.173 nan 8.150 nan 0.000 0.445 63 L N -1.210 120.028 121.223 0.025 0.000 2.217 63 L HA 0.153 4.493 4.340 -0.000 0.000 0.211 63 L C 1.725 178.606 176.870 0.018 0.000 1.107 63 L CA 1.784 56.650 54.840 0.043 0.000 0.783 63 L CB -0.318 41.801 42.059 0.101 0.000 0.919 63 L HN 0.731 nan 8.230 nan 0.000 0.442 64 G N -2.423 106.379 108.800 0.003 0.000 2.159 64 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.227 64 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.227 64 G C 0.920 175.814 174.900 -0.010 0.000 0.986 64 G CA 0.835 45.932 45.100 -0.006 0.000 0.651 64 G HN 0.439 nan 8.290 nan 0.000 0.523 65 T N -2.165 112.384 114.554 -0.008 0.000 2.978 65 T HA 0.532 4.882 4.350 -0.000 0.000 0.248 65 T C 2.104 176.783 174.700 -0.035 0.000 1.018 65 T CA 1.474 63.564 62.100 -0.016 0.000 1.026 65 T CB 0.821 69.684 68.868 -0.007 0.000 1.032 65 T HN 2.275 nan 8.240 nan 0.000 0.485 66 G N 2.270 111.039 108.800 -0.051 0.000 2.697 66 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.240 66 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.240 66 G C -0.330 174.498 174.900 -0.119 0.000 1.346 66 G CA -0.337 44.706 45.100 -0.096 0.000 0.887 66 G HN 0.501 nan 8.290 nan 0.000 0.569 67 I N 2.243 122.694 120.570 -0.199 0.000 2.227 67 I HA 0.546 4.715 4.170 -0.000 0.000 0.297 67 I C 1.064 177.090 176.117 -0.153 0.000 1.173 67 I CA 1.107 62.245 61.300 -0.270 0.000 1.356 67 I CB -1.231 36.431 38.000 -0.562 0.000 1.485 67 I HN 1.368 nan 8.210 nan 0.000 0.604 68 A N 4.838 127.601 122.820 -0.096 0.000 2.515 68 A HA 0.542 4.862 4.320 -0.000 0.000 0.292 68 A C -0.205 177.353 177.584 -0.044 0.000 1.065 68 A CA -0.457 51.545 52.037 -0.058 0.000 0.641 68 A CB 0.928 19.902 19.000 -0.044 0.000 1.306 68 A HN 0.332 nan 8.150 nan 0.000 0.441 69 Q N -1.108 118.673 119.800 -0.032 0.000 2.461 69 Q HA -0.236 4.104 4.340 -0.000 0.000 0.273 69 Q C 1.125 177.106 176.000 -0.033 0.000 1.163 69 Q CA 2.441 58.227 55.803 -0.027 0.000 0.929 69 Q CB -2.316 26.408 28.738 -0.023 0.000 1.334 69 Q HN 2.839 nan 8.270 nan 0.000 0.499 70 G N -2.242 106.535 108.800 -0.038 0.000 2.179 70 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 70 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 70 G C 0.176 175.042 174.900 -0.058 0.000 0.977 70 G CA 0.107 45.181 45.100 -0.042 0.000 0.641 70 G HN 0.446 nan 8.290 nan 0.000 0.533 71 V N 2.880 122.758 119.914 -0.059 0.000 2.387 71 V HA 0.540 4.659 4.120 -0.000 0.000 0.260 71 V C 1.092 177.142 176.094 -0.074 0.000 1.054 71 V CA 0.525 62.785 62.300 -0.066 0.000 0.967 71 V CB 0.584 32.398 31.823 -0.016 0.000 1.036 71 V HN 0.717 nan 8.190 nan 0.000 0.481 72 T N 1.247 115.747 114.554 -0.089 0.000 2.948 72 T HA 0.483 4.833 4.350 -0.000 0.000 0.285 72 T C 0.846 175.550 174.700 0.006 0.000 1.019 72 T CA -0.482 61.561 62.100 -0.095 0.000 1.013 72 T CB 1.037 69.861 68.868 -0.074 0.000 1.117 72 T HN 0.162 nan 8.240 nan 0.000 0.533 73 F N 0.183 120.177 119.950 0.073 0.000 2.202 73 F HA -0.005 4.522 4.527 -0.001 0.000 0.301 73 F C 2.504 178.467 175.800 0.273 0.000 1.082 73 F CA 1.518 59.624 58.000 0.175 0.000 1.313 73 F CB -0.835 38.194 39.000 0.048 0.000 1.024 73 F HN 0.765 nan 8.300 nan 0.000 0.495 74 H N -1.266 117.933 119.070 0.214 0.000 2.559 74 H HA -0.071 4.484 4.556 -0.000 0.000 0.273 74 H C 0.870 176.189 175.328 -0.014 0.000 1.000 74 H CA 0.286 56.390 56.048 0.094 0.000 1.195 74 H CB -0.035 29.758 29.762 0.051 0.000 1.368 74 H HN 0.172 nan 8.280 nan 0.000 0.592 75 D N 0.168 120.552 120.400 -0.027 0.000 2.349 75 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 75 D C -0.434 175.511 176.300 -0.591 0.000 1.029 75 D CA 0.585 54.365 54.000 -0.366 0.000 0.879 75 D CB 0.100 40.539 40.800 -0.602 0.000 0.906 75 D HN 0.210 nan 8.370 nan 0.000 0.528 76 F N -0.091 119.884 119.950 0.041 0.000 2.507 76 F HA 0.387 4.914 4.527 -0.001 0.000 0.325 76 F C 0.437 176.251 175.800 0.023 0.000 1.116 76 F CA -0.772 57.239 58.000 0.017 0.000 0.930 76 F CB 2.020 41.027 39.000 0.012 0.000 1.146 76 F HN -0.486 nan 8.300 nan 0.000 0.447 77 T N 4.728 119.372 114.554 0.150 0.000 2.812 77 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 77 T C -0.582 174.146 174.700 0.047 0.000 0.990 77 T CA -0.490 61.658 62.100 0.081 0.000 0.960 77 T CB 1.130 70.017 68.868 0.031 0.000 0.948 77 T HN 0.173 nan 8.240 nan 0.000 0.438 78 I N 4.005 124.588 120.570 0.020 0.000 2.336 78 I HA 0.487 4.656 4.170 -0.000 0.000 0.292 78 I C 0.857 176.924 176.117 -0.083 0.000 0.991 78 I CA -0.452 60.810 61.300 -0.063 0.000 1.227 78 I CB 0.863 38.808 38.000 -0.091 0.000 1.366 78 I HN 0.769 nan 8.210 nan 0.000 0.466 79 S N 5.840 121.440 115.700 -0.166 0.000 2.841 79 S HA 0.780 5.250 4.470 -0.000 0.000 0.318 79 S C -0.844 173.531 174.600 -0.375 0.000 1.127 79 S CA -0.714 57.421 58.200 -0.110 0.000 0.883 79 S CB 2.318 65.511 63.200 -0.011 0.000 1.271 79 S HN 0.620 nan 8.310 nan 0.000 0.567 80 H N -0.100 118.981 119.070 0.018 0.000 2.961 80 H HA 0.581 5.136 4.556 -0.001 0.000 0.371 80 H C -1.135 174.203 175.328 0.015 0.000 1.190 80 H CA -0.555 55.501 56.048 0.014 0.000 1.138 80 H CB 1.186 30.957 29.762 0.015 0.000 1.816 80 H HN 0.817 nan 8.280 nan 0.000 0.551 81 D N 0.036 120.515 120.400 0.131 0.000 2.478 81 D HA 0.122 4.761 4.640 -0.000 0.000 0.269 81 D C 0.586 176.935 176.300 0.083 0.000 1.232 81 D CA -0.689 53.360 54.000 0.082 0.000 1.059 81 D CB 0.877 41.708 40.800 0.051 0.000 1.104 81 D HN 0.474 nan 8.370 nan 0.000 0.566 82 K N -0.957 119.475 120.400 0.054 0.000 2.280 82 K HA 0.040 4.359 4.320 -0.000 0.000 0.202 82 K C 1.611 178.233 176.600 0.036 0.000 1.047 82 K CA 0.758 57.069 56.287 0.041 0.000 0.942 82 K CB -0.193 32.325 32.500 0.030 0.000 0.739 82 K HN 0.356 nan 8.250 nan 0.000 0.457 83 L N -0.804 120.444 121.223 0.041 0.000 2.567 83 L HA 0.128 4.467 4.340 -0.000 0.000 0.225 83 L C 1.154 178.048 176.870 0.040 0.000 1.119 83 L CA 0.377 55.237 54.840 0.034 0.000 0.871 83 L CB 0.200 42.278 42.059 0.032 0.000 1.036 83 L HN 0.442 nan 8.230 nan 0.000 0.459 84 G N 0.265 109.103 108.800 0.063 0.000 2.179 84 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 84 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 84 G C 0.366 175.366 174.900 0.168 0.000 0.990 84 G CA -0.281 44.863 45.100 0.075 0.000 0.646 84 G HN 0.241 nan 8.290 nan 0.000 0.517 85 K N 1.983 122.460 120.400 0.128 0.000 2.412 85 K HA 0.299 4.619 4.320 -0.000 0.000 0.281 85 K C -2.079 174.582 176.600 0.102 0.000 1.027 85 K CA -1.133 55.219 56.287 0.108 0.000 0.989 85 K CB 0.903 33.441 32.500 0.063 0.000 0.935 85 K HN 0.178 nan 8.250 nan 0.000 0.475 86 P HA 0.169 nan 4.420 nan 0.000 0.279 86 P C -0.863 176.339 177.300 -0.164 0.000 1.239 86 P CA -0.123 62.842 63.100 -0.226 0.000 0.789 86 P CB 0.802 32.404 31.700 -0.162 0.000 0.933 87 L N 2.556 123.643 121.223 -0.227 0.000 2.381 87 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 87 L C -0.226 176.579 176.870 -0.108 0.000 0.997 87 L CA -1.197 53.570 54.840 -0.122 0.000 0.818 87 L CB 2.055 44.062 42.059 -0.087 0.000 1.310 87 L HN 0.229 nan 8.230 nan 0.000 0.416 88 L N 3.868 125.053 121.223 -0.063 0.000 2.325 88 L HA 0.620 4.959 4.340 -0.000 0.000 0.281 88 L C -1.004 175.863 176.870 -0.005 0.000 1.004 88 L CA -0.100 54.729 54.840 -0.019 0.000 0.823 88 L CB 1.294 43.356 42.059 0.005 0.000 1.236 88 L HN 0.321 nan 8.230 nan 0.000 0.415 89 I N 6.147 126.724 120.570 0.012 0.000 2.433 89 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 89 I C -0.351 175.764 176.117 -0.004 0.000 1.001 89 I CA -0.482 60.815 61.300 -0.004 0.000 1.119 89 I CB 1.778 39.770 38.000 -0.014 0.000 1.289 89 I HN 0.567 nan 8.210 nan 0.000 0.438 90 L N 5.255 126.454 121.223 -0.039 0.000 2.360 90 L HA 0.643 4.982 4.340 -0.000 0.000 0.271 90 L C 0.462 177.254 176.870 -0.130 0.000 1.057 90 L CA -0.276 54.494 54.840 -0.118 0.000 0.803 90 L CB 1.750 43.738 42.059 -0.119 0.000 1.207 90 L HN 0.760 nan 8.230 nan 0.000 0.445 91 S N -0.177 115.407 115.700 -0.193 0.000 2.720 91 S HA 0.875 5.344 4.470 -0.000 0.000 0.287 91 S C 0.090 174.589 174.600 -0.169 0.000 1.168 91 S CA -0.237 57.879 58.200 -0.140 0.000 0.832 91 S CB 1.364 64.507 63.200 -0.095 0.000 1.166 91 S HN 1.138 nan 8.310 nan 0.000 0.493 92 G N 1.351 110.084 108.800 -0.112 0.000 2.594 92 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.297 92 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.297 92 G C 0.710 175.540 174.900 -0.116 0.000 1.273 92 G CA 1.243 46.282 45.100 -0.102 0.000 0.974 92 G HN 1.157 nan 8.290 nan 0.000 0.552 93 Q N 0.294 120.023 119.800 -0.120 0.000 2.170 93 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 93 Q C 2.929 178.848 176.000 -0.136 0.000 0.976 93 Q CA 3.031 58.770 55.803 -0.106 0.000 0.858 93 Q CB -0.748 27.937 28.738 -0.088 0.000 0.907 93 Q HN 1.305 nan 8.270 nan 0.000 0.433 94 A N 0.181 122.862 122.820 -0.233 0.000 1.902 94 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 94 A C 2.284 179.763 177.584 -0.175 0.000 1.181 94 A CA 1.744 53.618 52.037 -0.271 0.000 0.623 94 A CB -1.138 17.454 19.000 -0.679 0.000 0.818 94 A HN 0.513 nan 8.150 nan 0.000 0.443 95 A N -0.383 122.334 122.820 -0.172 0.000 1.930 95 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 95 A C 1.969 179.509 177.584 -0.074 0.000 1.175 95 A CA 2.113 54.085 52.037 -0.108 0.000 0.627 95 A CB -0.422 18.519 19.000 -0.099 0.000 0.815 95 A HN 0.543 nan 8.150 nan 0.000 0.443 96 E N 0.366 120.522 120.200 -0.073 0.000 2.047 96 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 96 E C 1.856 178.430 176.600 -0.043 0.000 0.987 96 E CA 1.260 57.629 56.400 -0.052 0.000 0.799 96 E CB -0.423 29.247 29.700 -0.050 0.000 0.752 96 E HN 0.574 nan 8.360 nan 0.000 0.449 97 L N -0.033 121.162 121.223 -0.047 0.000 2.017 97 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 97 L C 2.549 179.404 176.870 -0.024 0.000 1.073 97 L CA 1.208 56.029 54.840 -0.032 0.000 0.745 97 L CB -0.714 41.328 42.059 -0.029 0.000 0.894 97 L HN 0.234 nan 8.230 nan 0.000 0.432 98 A N -0.866 121.937 122.820 -0.028 0.000 1.940 98 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 98 A C 2.549 180.121 177.584 -0.019 0.000 1.176 98 A CA 2.108 54.134 52.037 -0.018 0.000 0.631 98 A CB -0.665 18.322 19.000 -0.021 0.000 0.814 98 A HN 0.390 nan 8.150 nan 0.000 0.446 99 S N -1.184 114.500 115.700 -0.026 0.000 2.368 99 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 99 S C 2.180 176.770 174.600 -0.017 0.000 1.030 99 S CA 1.845 60.032 58.200 -0.022 0.000 0.999 99 S CB -0.327 62.857 63.200 -0.026 0.000 0.844 99 S HN 0.598 nan 8.310 nan 0.000 0.459 100 Q N 0.619 120.409 119.800 -0.017 0.000 2.096 100 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 100 Q C 1.917 177.911 176.000 -0.010 0.000 0.982 100 Q CA 1.618 57.413 55.803 -0.014 0.000 0.850 100 Q CB -0.304 28.425 28.738 -0.014 0.000 0.901 100 Q HN 0.556 nan 8.270 nan 0.000 0.422 101 L N 0.078 121.296 121.223 -0.009 0.000 2.599 101 L HA 0.001 4.340 4.340 -0.000 0.000 0.230 101 L C 0.104 176.972 176.870 -0.004 0.000 1.141 101 L CA 0.217 55.054 54.840 -0.005 0.000 0.877 101 L CB -0.180 41.877 42.059 -0.002 0.000 1.009 101 L HN 0.324 nan 8.230 nan 0.000 0.447 102 Q N -0.851 118.945 119.800 -0.007 0.000 2.494 102 Q HA -0.166 4.173 4.340 -0.000 0.000 0.272 102 Q C -0.138 175.859 176.000 -0.005 0.000 1.145 102 Q CA -0.026 55.774 55.803 -0.006 0.000 0.943 102 Q CB -2.073 26.662 28.738 -0.004 0.000 1.338 102 Q HN 0.254 nan 8.270 nan 0.000 0.492 103 V N 0.881 120.791 119.914 -0.006 0.000 2.599 103 V HA -0.064 4.055 4.120 -0.000 0.000 0.300 103 V C 1.306 177.392 176.094 -0.013 0.000 1.034 103 V CA 1.593 63.889 62.300 -0.006 0.000 1.115 103 V CB 1.272 33.091 31.823 -0.007 0.000 0.934 103 V HN 0.342 nan 8.190 nan 0.000 0.485 104 E N 3.640 123.832 120.200 -0.013 0.000 2.453 104 E HA 0.200 4.550 4.350 -0.000 0.000 0.211 104 E C 0.076 176.653 176.600 -0.038 0.000 0.897 104 E CA 0.120 56.509 56.400 -0.019 0.000 1.063 104 E CB 0.522 30.218 29.700 -0.007 0.000 1.080 104 E HN 0.819 nan 8.360 nan 0.000 0.512 105 N N -0.374 118.297 118.700 -0.049 0.000 2.260 105 N HA 0.468 5.208 4.740 -0.000 0.000 0.293 105 N C -1.557 173.829 175.510 -0.207 0.000 1.058 105 N CA -0.424 52.548 53.050 -0.130 0.000 0.824 105 N CB 1.966 40.421 38.487 -0.054 0.000 1.551 105 N HN -0.081 nan 8.380 nan 0.000 0.475 106 I N 1.988 122.344 120.570 -0.357 0.000 2.498 106 I HA 0.361 4.530 4.170 -0.000 0.000 0.290 106 I C -0.847 174.994 176.117 -0.461 0.000 1.032 106 I CA -0.730 60.404 61.300 -0.277 0.000 1.073 106 I CB 1.493 39.418 38.000 -0.125 0.000 1.251 106 I HN 0.359 nan 8.210 nan 0.000 0.426 107 H N 6.144 125.211 119.070 -0.005 0.000 2.589 107 H HA 0.599 5.155 4.556 -0.001 0.000 0.351 107 H C -1.340 173.978 175.328 -0.017 0.000 1.074 107 H CA -0.779 55.263 56.048 -0.010 0.000 1.203 107 H CB 3.042 32.799 29.762 -0.008 0.000 1.558 107 H HN 0.331 nan 8.280 nan 0.000 0.522 108 L N 1.800 123.070 121.223 0.080 0.000 2.431 108 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 108 L C -0.838 176.046 176.870 0.024 0.000 0.978 108 L CA -0.242 54.613 54.840 0.025 0.000 0.822 108 L CB 2.254 44.301 42.059 -0.020 0.000 1.310 108 L HN 0.508 nan 8.230 nan 0.000 0.409 109 S N 4.753 120.462 115.700 0.015 0.000 2.536 109 S HA 0.851 5.320 4.470 -0.000 0.000 0.287 109 S C -1.044 173.561 174.600 0.008 0.000 1.101 109 S CA -0.561 57.648 58.200 0.015 0.000 0.950 109 S CB 0.976 64.187 63.200 0.018 0.000 1.056 109 S HN 0.576 nan 8.310 nan 0.000 0.481 110 I N 2.345 122.925 120.570 0.016 0.000 2.608 110 I HA 0.598 4.768 4.170 -0.000 0.000 0.295 110 I C -0.355 175.779 176.117 0.028 0.000 1.049 110 I CA -0.578 60.733 61.300 0.018 0.000 1.063 110 I CB 2.316 40.325 38.000 0.015 0.000 1.248 110 I HN 0.566 nan 8.210 nan 0.000 0.424 111 S N 3.395 119.115 115.700 0.034 0.000 2.556 111 S HA 0.658 5.127 4.470 -0.000 0.000 0.271 111 S C -2.137 172.495 174.600 0.053 0.000 1.135 111 S CA -0.608 57.615 58.200 0.039 0.000 0.858 111 S CB 1.689 64.911 63.200 0.037 0.000 1.114 111 S HN 0.770 nan 8.310 nan 0.000 0.468 112 D N 1.547 121.978 120.400 0.051 0.000 2.661 112 D HA 0.585 5.225 4.640 -0.000 0.000 0.228 112 D C -0.525 175.809 176.300 0.057 0.000 1.210 112 D CA -0.513 53.527 54.000 0.066 0.000 0.826 112 D CB 1.220 42.054 40.800 0.057 0.000 1.542 112 D HN 0.384 nan 8.370 nan 0.000 0.447 113 E N 0.080 120.323 120.200 0.072 0.000 2.573 113 E HA 0.378 4.728 4.350 -0.000 0.000 0.218 113 E C 1.294 177.884 176.600 -0.017 0.000 0.777 113 E CA -0.756 55.669 56.400 0.042 0.000 0.970 113 E CB 1.049 30.795 29.700 0.077 0.000 1.666 113 E HN 0.386 nan 8.360 nan 0.000 0.384 114 R N -0.014 120.435 120.500 -0.086 0.000 2.096 114 R HA -0.169 4.170 4.340 -0.000 0.000 0.240 114 R C 1.706 177.756 176.300 -0.416 0.000 1.139 114 R CA 1.823 57.747 56.100 -0.293 0.000 0.952 114 R CB -0.238 29.781 30.300 -0.469 0.000 0.854 114 R HN 0.440 nan 8.270 nan 0.000 0.436 115 H N -3.407 115.602 119.070 -0.101 0.000 2.885 115 H HA 0.191 4.747 4.556 -0.000 0.000 0.260 115 H C -0.566 174.390 175.328 -0.620 0.000 0.985 115 H CA -0.048 55.782 56.048 -0.364 0.000 1.210 115 H CB 0.680 30.149 29.762 -0.489 0.000 1.466 115 H HN 0.024 nan 8.280 nan 0.000 0.493 116 Y N -0.011 120.361 120.300 0.119 0.000 2.477 116 Y HA 0.654 5.203 4.550 -0.001 0.000 0.347 116 Y C -0.171 175.768 175.900 0.066 0.000 0.981 116 Y CA -1.255 56.899 58.100 0.091 0.000 1.033 116 Y CB 1.698 40.209 38.460 0.084 0.000 1.245 116 Y HN 0.050 nan 8.280 nan 0.000 0.455 120 T N 0.781 115.328 114.554 -0.011 0.000 2.893 120 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 120 T C -1.053 173.641 174.700 -0.010 0.000 1.027 120 T CA -0.435 61.657 62.100 -0.013 0.000 0.988 120 T CB 1.650 70.515 68.868 -0.006 0.000 1.043 120 T HN 1.025 nan 8.240 nan 0.000 0.461 121 V N 3.870 123.775 119.914 -0.014 0.000 2.656 121 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 121 V C -0.704 175.403 176.094 0.022 0.000 1.051 121 V CA -0.784 61.517 62.300 0.001 0.000 0.893 121 V CB 1.866 33.670 31.823 -0.030 0.000 0.999 121 V HN 0.775 nan 8.190 nan 0.000 0.426 122 I N 5.177 125.787 120.570 0.066 0.000 2.465 122 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 122 I C -0.897 175.284 176.117 0.107 0.000 1.014 122 I CA -0.538 60.810 61.300 0.080 0.000 1.093 122 I CB 1.988 40.039 38.000 0.085 0.000 1.267 122 I HN 0.323 nan 8.210 nan 0.000 0.431 123 L N 6.396 127.661 121.223 0.069 0.000 2.322 123 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 123 L C -0.286 176.621 176.870 0.062 0.000 1.014 123 L CA -0.526 54.347 54.840 0.054 0.000 0.815 123 L CB 1.566 43.644 42.059 0.031 0.000 1.247 123 L HN 0.646 nan 8.230 nan 0.000 0.421 124 E N 3.277 123.515 120.200 0.064 0.000 2.343 124 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 124 E C -1.247 175.373 176.600 0.033 0.000 0.895 124 E CA -1.143 55.293 56.400 0.060 0.000 0.767 124 E CB 2.450 32.209 29.700 0.099 0.000 1.248 124 E HN 0.617 nan 8.360 nan 0.000 0.440 125 R N 0.000 120.515 120.500 0.026 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.109 56.100 0.015 0.000 0.921 125 R CB 0.000 30.306 30.300 0.009 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535