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 1c6v_1_C DATA FIRST_RESID 55 DATA SEQUENCE NSDLGTWQMD CTHLEGKIVI VAVHVASGFI EAEVIPQETG RQTALFLLKL DATA SEQUENCE AGRWPITHLH TDNGANFASQ EVKMVAWWAG IEHTFGXXXX XXXXXXVEAM DATA SEQUENCE NHHLKNQIDR IREQANSVET IVLMAVHCMN HKRRGGIGDM TPAERLINMI DATA SEQUENCE TTE 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.484 175.510 -0.044 0.000 1.280 55 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 55 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 56 S N -0.488 115.173 115.700 -0.065 0.000 2.550 56 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 56 S C -1.398 173.192 174.600 -0.017 0.000 1.145 56 S CA -0.211 57.979 58.200 -0.017 0.000 0.852 56 S CB 1.811 65.021 63.200 0.016 0.000 1.119 56 S HN 0.932 nan 8.310 nan 0.000 0.465 57 D N 0.094 120.507 120.400 0.020 0.000 2.704 57 D HA 0.164 4.804 4.640 -0.000 0.000 0.291 57 D C -0.015 176.316 176.300 0.052 0.000 1.610 57 D CA -0.079 53.929 54.000 0.013 0.000 0.807 57 D CB -0.201 40.594 40.800 -0.009 0.000 1.233 57 D HN 0.300 nan 8.370 nan 0.000 0.445 58 L N -0.399 120.898 121.223 0.123 0.000 2.966 58 L HA 0.374 4.714 4.340 -0.000 0.000 0.262 58 L C 2.043 179.103 176.870 0.316 0.000 1.068 58 L CA 0.803 55.759 54.840 0.194 0.000 1.004 58 L CB 0.496 42.625 42.059 0.116 0.000 1.629 58 L HN 0.173 nan 8.230 nan 0.000 0.542 59 G N -1.183 107.766 108.800 0.249 0.000 3.192 59 G HA2 0.109 4.069 3.960 -0.000 0.000 0.239 59 G HA3 0.109 4.069 3.960 -0.000 0.000 0.239 59 G C 0.256 175.406 174.900 0.417 0.000 1.084 59 G CA 0.126 45.389 45.100 0.272 0.000 0.784 59 G HN 0.076 nan 8.290 nan 0.000 0.540 60 T N 1.464 116.239 114.554 0.369 0.000 2.779 60 T HA 0.297 4.646 4.350 -0.000 0.000 0.296 60 T C -0.903 174.089 174.700 0.487 0.000 0.938 60 T CA 0.169 62.513 62.100 0.406 0.000 1.119 60 T CB 0.673 69.676 68.868 0.224 0.000 0.891 60 T HN 0.233 nan 8.240 nan 0.000 0.526 61 W N 1.857 123.294 121.300 0.228 0.000 2.736 61 W HA 0.579 5.238 4.660 -0.001 0.000 0.355 61 W C 0.133 176.746 176.519 0.156 0.000 1.102 61 W CA -0.812 56.647 57.345 0.190 0.000 1.164 61 W CB 1.343 30.869 29.460 0.110 0.000 1.422 61 W HN 0.418 nan 8.180 nan 0.000 0.572 62 Q N 2.024 122.033 119.800 0.350 0.000 2.323 62 Q HA 0.571 4.910 4.340 -0.000 0.000 0.271 62 Q C -0.866 175.257 176.000 0.205 0.000 1.048 62 Q CA -0.461 55.470 55.803 0.213 0.000 0.792 62 Q CB 1.705 30.500 28.738 0.096 0.000 1.280 62 Q HN 0.430 nan 8.270 nan 0.000 0.441 63 M N 2.055 121.745 119.600 0.150 0.000 2.664 63 M HA 0.569 5.049 4.480 -0.000 0.000 0.314 63 M C -1.189 175.147 176.300 0.061 0.000 1.200 63 M CA -0.540 54.847 55.300 0.146 0.000 0.916 63 M CB 2.104 34.809 32.600 0.175 0.000 1.717 63 M HN 0.800 nan 8.290 nan 0.000 0.470 64 D N -0.375 120.053 120.400 0.047 0.000 2.769 64 D HA 0.474 5.113 4.640 -0.000 0.000 0.309 64 D C -2.129 174.153 176.300 -0.030 0.000 1.315 64 D CA -0.289 53.712 54.000 0.001 0.000 0.780 64 D CB 1.662 42.461 40.800 -0.001 0.000 1.312 64 D HN 0.686 nan 8.370 nan 0.000 0.437 65 C N 0.620 119.884 119.300 -0.060 0.000 2.783 65 C HA 0.911 5.370 4.460 -0.000 0.000 0.312 65 C C -0.472 174.430 174.990 -0.147 0.000 1.182 65 C CA -0.157 58.788 59.018 -0.122 0.000 1.432 65 C CB 0.955 28.605 27.740 -0.151 0.000 1.933 65 C HN 0.629 nan 8.230 nan 0.000 0.473 66 T N -0.208 114.234 114.554 -0.187 0.000 2.883 66 T HA 0.681 5.030 4.350 -0.000 0.000 0.284 66 T C -1.174 173.351 174.700 -0.293 0.000 1.041 66 T CA -0.573 61.432 62.100 -0.159 0.000 1.007 66 T CB 1.262 70.095 68.868 -0.059 0.000 1.220 66 T HN 0.718 nan 8.240 nan 0.000 0.552 67 H N -0.353 118.707 119.070 -0.018 0.000 2.529 67 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 67 H C -1.110 174.210 175.328 -0.012 0.000 1.079 67 H CA -0.904 55.135 56.048 -0.016 0.000 1.198 67 H CB 1.583 31.338 29.762 -0.012 0.000 1.521 67 H HN 0.323 nan 8.280 nan 0.000 0.514 68 L N 3.012 124.289 121.223 0.090 0.000 2.441 68 L HA 0.233 4.573 4.340 -0.000 0.000 0.270 68 L C -0.132 176.763 176.870 0.041 0.000 0.973 68 L CA -0.187 54.682 54.840 0.048 0.000 0.842 68 L CB 0.935 43.004 42.059 0.017 0.000 1.239 68 L HN 0.965 nan 8.230 nan 0.000 0.406 69 E N 3.246 123.467 120.200 0.035 0.000 2.389 69 E HA -0.224 4.126 4.350 -0.000 0.000 0.243 69 E C 0.828 177.444 176.600 0.027 0.000 1.154 69 E CA 0.813 57.227 56.400 0.024 0.000 0.723 69 E CB -0.882 28.828 29.700 0.017 0.000 1.261 69 E HN 1.145 nan 8.360 nan 0.000 0.390 70 G N 0.271 109.093 108.800 0.037 0.000 2.333 70 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.296 70 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.296 70 G C -0.127 174.807 174.900 0.056 0.000 1.059 70 G CA 1.211 46.333 45.100 0.036 0.000 1.050 70 G HN 0.228 nan 8.290 nan 0.000 0.508 71 K N -1.038 119.415 120.400 0.088 0.000 2.548 71 K HA 0.726 5.045 4.320 -0.000 0.000 0.282 71 K C -0.022 176.625 176.600 0.078 0.000 1.006 71 K CA -0.953 55.375 56.287 0.068 0.000 0.892 71 K CB 1.396 33.910 32.500 0.024 0.000 1.499 71 K HN 0.145 nan 8.250 nan 0.000 0.433 72 I N 1.260 121.826 120.570 -0.007 0.000 2.441 72 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 72 I C -0.617 175.409 176.117 -0.151 0.000 0.994 72 I CA -1.071 60.136 61.300 -0.154 0.000 1.144 72 I CB 1.406 39.293 38.000 -0.189 0.000 1.314 72 I HN 0.166 nan 8.210 nan 0.000 0.445 73 V N 6.705 126.507 119.914 -0.188 0.000 2.540 73 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 73 V C -0.278 175.683 176.094 -0.222 0.000 1.035 73 V CA -0.626 61.570 62.300 -0.173 0.000 0.873 73 V CB 2.870 34.626 31.823 -0.113 0.000 0.992 73 V HN 0.624 nan 8.190 nan 0.000 0.428 74 I N 6.357 126.738 120.570 -0.316 0.000 2.412 74 I HA 0.713 4.882 4.170 -0.000 0.000 0.296 74 I C -0.771 175.127 176.117 -0.364 0.000 0.987 74 I CA -0.511 60.554 61.300 -0.393 0.000 1.180 74 I CB 1.616 39.227 38.000 -0.648 0.000 1.340 74 I HN 0.518 nan 8.210 nan 0.000 0.455 75 V N 4.114 123.949 119.914 -0.133 0.000 2.735 75 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 75 V C -0.455 175.771 176.094 0.221 0.000 1.061 75 V CA -0.640 61.679 62.300 0.032 0.000 0.913 75 V CB 1.346 33.176 31.823 0.013 0.000 1.005 75 V HN 0.819 nan 8.190 nan 0.000 0.428 76 A N 3.193 126.231 122.820 0.364 0.000 2.375 76 A HA 0.789 5.108 4.320 -0.000 0.000 0.291 76 A C -0.912 176.900 177.584 0.380 0.000 1.160 76 A CA -0.622 51.697 52.037 0.470 0.000 0.747 76 A CB 1.601 20.958 19.000 0.596 0.000 1.170 76 A HN 1.713 nan 8.150 nan 0.000 0.458 77 V N 4.243 124.284 119.914 0.212 0.000 2.384 77 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 77 V C 0.034 176.005 176.094 -0.205 0.000 1.020 77 V CA -0.558 61.722 62.300 -0.032 0.000 0.850 77 V CB 1.109 32.910 31.823 -0.037 0.000 0.987 77 V HN 0.932 nan 8.190 nan 0.000 0.436 78 H N 6.385 124.946 119.070 -0.849 0.000 3.232 78 H HA 0.157 4.712 4.556 -0.001 0.000 0.254 78 H C 0.963 175.985 175.328 -0.510 0.000 1.213 78 H CA 0.046 55.399 56.048 -1.158 0.000 1.503 78 H CB 1.169 29.934 29.762 -1.662 0.000 1.563 78 H HN 0.694 nan 8.280 nan 0.000 0.490 79 V N 5.131 124.863 119.914 -0.303 0.000 2.238 79 V HA -0.424 3.696 4.120 -0.000 0.000 0.253 79 V C 2.467 178.335 176.094 -0.376 0.000 1.050 79 V CA 2.542 64.687 62.300 -0.258 0.000 1.045 79 V CB -1.179 30.569 31.823 -0.125 0.000 0.670 79 V HN 0.933 nan 8.190 nan 0.000 0.469 80 A N -1.602 120.939 122.820 -0.464 0.000 2.277 80 A HA -0.038 4.282 4.320 -0.000 0.000 0.208 80 A C 2.134 179.437 177.584 -0.467 0.000 1.202 80 A CA 1.784 53.583 52.037 -0.397 0.000 0.762 80 A CB -0.337 18.490 19.000 -0.287 0.000 0.770 80 A HN 0.602 nan 8.150 nan 0.000 0.487 81 S N -2.560 112.777 115.700 -0.606 0.000 2.733 81 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 81 S C 1.195 175.642 174.600 -0.256 0.000 1.062 81 S CA 1.233 59.184 58.200 -0.415 0.000 1.256 81 S CB -0.279 62.652 63.200 -0.447 0.000 1.187 81 S HN 1.798 nan 8.310 nan 0.000 0.666 82 G N 1.778 110.423 108.800 -0.259 0.000 2.296 82 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.282 82 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.282 82 G C -0.071 174.779 174.900 -0.084 0.000 1.014 82 G CA 0.617 45.627 45.100 -0.149 0.000 0.812 82 G HN 0.724 nan 8.290 nan 0.000 0.508 83 F N -0.196 119.570 119.950 -0.307 0.000 2.438 83 F HA 0.632 5.160 4.527 0.001 0.000 0.356 83 F C 0.642 176.309 175.800 -0.222 0.000 1.099 83 F CA -1.375 56.457 58.000 -0.280 0.000 1.185 83 F CB 0.421 39.190 39.000 -0.386 0.000 1.115 83 F HN 0.052 nan 8.300 nan 0.000 0.526 84 I N 4.755 124.990 120.570 -0.559 0.000 2.677 84 I HA 0.366 4.536 4.170 -0.000 0.000 0.305 84 I C -1.063 174.756 176.117 -0.495 0.000 0.988 84 I CA -0.188 60.882 61.300 -0.384 0.000 1.260 84 I CB 1.633 39.516 38.000 -0.196 0.000 1.410 84 I HN 0.693 nan 8.210 nan 0.000 0.523 85 E N 3.973 124.118 120.200 -0.091 0.000 2.428 85 E HA 0.732 5.081 4.350 -0.000 0.000 0.307 85 E C -1.955 174.804 176.600 0.264 0.000 0.902 85 E CA -0.359 56.103 56.400 0.103 0.000 0.799 85 E CB 1.219 31.087 29.700 0.280 0.000 1.351 85 E HN 0.731 nan 8.360 nan 0.000 0.392 86 A N 3.672 126.588 122.820 0.161 0.000 2.539 86 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 86 A C -0.981 176.595 177.584 -0.013 0.000 1.073 86 A CA -0.571 51.485 52.037 0.032 0.000 0.700 86 A CB 1.591 20.580 19.000 -0.019 0.000 1.296 86 A HN 0.533 nan 8.150 nan 0.000 0.405 87 E N -0.387 119.702 120.200 -0.186 0.000 2.416 87 E HA 0.450 4.800 4.350 -0.000 0.000 0.280 87 E C -1.666 174.821 176.600 -0.188 0.000 1.055 87 E CA -0.819 55.502 56.400 -0.132 0.000 0.825 87 E CB 2.325 31.993 29.700 -0.054 0.000 1.312 87 E HN 0.413 nan 8.360 nan 0.000 0.452 88 V N 2.925 122.777 119.914 -0.103 0.000 2.348 88 V HA 0.319 4.439 4.120 -0.000 0.000 0.270 88 V C 0.106 176.150 176.094 -0.084 0.000 1.037 88 V CA -0.448 61.797 62.300 -0.092 0.000 0.872 88 V CB -0.027 31.768 31.823 -0.046 0.000 1.002 88 V HN 0.442 nan 8.190 nan 0.000 0.464 89 I N 3.427 123.932 120.570 -0.108 0.000 2.321 89 I HA 0.487 4.656 4.170 -0.000 0.000 0.291 89 I C -1.928 174.161 176.117 -0.046 0.000 0.998 89 I CA -2.136 59.119 61.300 -0.076 0.000 1.227 89 I CB 1.502 39.441 38.000 -0.102 0.000 1.368 89 I HN 0.299 nan 8.210 nan 0.000 0.466 90 P HA -0.210 nan 4.420 nan 0.000 0.203 90 P C 0.230 177.529 177.300 -0.002 0.000 1.087 90 P CA 1.352 64.447 63.100 -0.008 0.000 0.952 90 P CB 0.094 31.792 31.700 -0.002 0.000 0.758 91 Q N -0.049 119.751 119.800 0.001 0.000 2.259 91 Q HA 0.045 4.385 4.340 -0.000 0.000 0.246 91 Q C 0.078 176.079 176.000 0.002 0.000 0.920 91 Q CA 0.073 55.881 55.803 0.009 0.000 0.895 91 Q CB 0.776 29.520 28.738 0.010 0.000 1.220 91 Q HN 0.202 nan 8.270 nan 0.000 0.439 92 E N 1.939 122.145 120.200 0.011 0.000 2.452 92 E HA 0.066 4.416 4.350 -0.000 0.000 0.293 92 E C -0.603 176.003 176.600 0.011 0.000 1.535 92 E CA -0.141 56.257 56.400 -0.004 0.000 1.816 92 E CB -0.092 29.610 29.700 0.004 0.000 1.494 92 E HN 0.528 nan 8.360 nan 0.000 0.464 93 T N -3.791 110.771 114.554 0.012 0.000 2.943 93 T HA 0.381 4.730 4.350 -0.000 0.000 0.284 93 T C 1.447 176.162 174.700 0.024 0.000 1.015 93 T CA -0.395 61.716 62.100 0.019 0.000 1.042 93 T CB 1.716 70.593 68.868 0.015 0.000 1.055 93 T HN 0.090 nan 8.240 nan 0.000 0.500 94 G N 0.430 109.247 108.800 0.028 0.000 2.562 94 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.223 94 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.223 94 G C 1.472 176.388 174.900 0.027 0.000 1.102 94 G CA 1.112 46.231 45.100 0.033 0.000 0.742 94 G HN 0.859 nan 8.290 nan 0.000 0.587 95 R N -0.697 119.813 120.500 0.017 0.000 2.119 95 R HA 0.041 4.380 4.340 -0.000 0.000 0.222 95 R C 2.480 178.794 176.300 0.023 0.000 1.088 95 R CA 0.873 56.980 56.100 0.011 0.000 0.984 95 R CB -0.107 30.194 30.300 0.001 0.000 0.884 95 R HN 0.239 nan 8.270 nan 0.000 0.447 96 Q N -0.374 119.444 119.800 0.029 0.000 2.187 96 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 96 Q C 1.864 177.915 176.000 0.086 0.000 0.957 96 Q CA 1.746 57.574 55.803 0.042 0.000 0.857 96 Q CB 0.058 28.804 28.738 0.014 0.000 0.929 96 Q HN 0.341 nan 8.270 nan 0.000 0.453 97 T N 1.332 115.935 114.554 0.081 0.000 2.821 97 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 97 T C 1.878 176.669 174.700 0.152 0.000 1.046 97 T CA 1.321 63.501 62.100 0.134 0.000 1.139 97 T CB -0.159 68.775 68.868 0.110 0.000 0.871 97 T HN 0.359 nan 8.240 nan 0.000 0.454 98 A N 1.461 124.332 122.820 0.086 0.000 1.855 98 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 98 A C 2.315 179.913 177.584 0.024 0.000 1.191 98 A CA 1.106 53.169 52.037 0.043 0.000 0.613 98 A CB -0.917 18.089 19.000 0.009 0.000 0.829 98 A HN 0.448 nan 8.150 nan 0.000 0.442 99 L N -1.968 119.274 121.223 0.031 0.000 2.131 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 99 L C 2.460 179.358 176.870 0.047 0.000 1.092 99 L CA 1.508 56.356 54.840 0.012 0.000 0.759 99 L CB -0.486 41.587 42.059 0.024 0.000 0.903 99 L HN 0.575 nan 8.230 nan 0.000 0.435 100 F N 0.469 120.405 119.950 -0.023 0.000 2.022 100 F HA -0.280 4.247 4.527 -0.000 0.000 0.293 100 F C 2.455 178.242 175.800 -0.022 0.000 1.142 100 F CA 1.475 59.467 58.000 -0.014 0.000 1.177 100 F CB -0.185 38.815 39.000 -0.000 0.000 0.982 100 F HN -0.159 nan 8.300 nan 0.000 0.473 101 L N 0.083 121.237 121.223 -0.114 0.000 2.085 101 L HA -0.305 4.034 4.340 -0.000 0.000 0.218 101 L C 2.329 179.067 176.870 -0.221 0.000 1.080 101 L CA 1.571 56.302 54.840 -0.180 0.000 0.776 101 L CB -0.511 41.545 42.059 -0.005 0.000 0.891 101 L HN 0.401 nan 8.230 nan 0.000 0.437 102 L N 0.215 121.348 121.223 -0.149 0.000 2.023 102 L HA -0.240 4.099 4.340 -0.000 0.000 0.205 102 L C 2.569 179.340 176.870 -0.165 0.000 1.073 102 L CA 2.116 56.873 54.840 -0.138 0.000 0.745 102 L CB -0.758 41.211 42.059 -0.149 0.000 0.900 102 L HN 0.217 nan 8.230 nan 0.000 0.435 103 K N -0.731 119.564 120.400 -0.174 0.000 2.218 103 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 103 K C 2.161 178.634 176.600 -0.211 0.000 1.046 103 K CA 1.919 58.111 56.287 -0.158 0.000 0.933 103 K CB -0.233 32.202 32.500 -0.110 0.000 0.728 103 K HN 0.470 nan 8.250 nan 0.000 0.454 104 L N -0.188 120.837 121.223 -0.331 0.000 2.084 104 L HA 0.019 4.358 4.340 -0.000 0.000 0.202 104 L C 2.276 178.986 176.870 -0.268 0.000 1.074 104 L CA 1.337 55.964 54.840 -0.355 0.000 0.757 104 L CB -0.411 41.277 42.059 -0.618 0.000 0.918 104 L HN 0.188 nan 8.230 nan 0.000 0.444 105 A N -0.101 122.570 122.820 -0.248 0.000 2.076 105 A HA -0.101 4.218 4.320 -0.000 0.000 0.220 105 A C 1.762 179.296 177.584 -0.082 0.000 1.160 105 A CA 1.305 53.246 52.037 -0.160 0.000 0.653 105 A CB -1.153 17.796 19.000 -0.086 0.000 0.801 105 A HN 0.548 nan 8.150 nan 0.000 0.455 106 G N -1.433 107.316 108.800 -0.085 0.000 3.639 106 G HA2 0.405 4.365 3.960 -0.000 0.000 0.279 106 G HA3 0.405 4.365 3.960 -0.000 0.000 0.279 106 G C 0.663 175.483 174.900 -0.132 0.000 1.312 106 G CA 0.385 45.451 45.100 -0.057 0.000 1.355 106 G HN 0.488 nan 8.290 nan 0.000 0.595 107 R N -1.365 119.022 120.500 -0.187 0.000 3.262 107 R HA 0.065 4.404 4.340 -0.000 0.000 0.076 107 R C -0.861 175.202 176.300 -0.395 0.000 0.789 107 R CA -0.231 55.645 56.100 -0.372 0.000 2.301 107 R CB 0.354 30.337 30.300 -0.528 0.000 1.525 107 R HN 0.273 nan 8.270 nan 0.000 0.473 108 W N 2.576 123.836 121.300 -0.067 0.000 2.606 108 W HA 0.495 5.154 4.660 -0.002 0.000 0.332 108 W C -2.229 174.241 176.519 -0.082 0.000 1.052 108 W CA -2.418 54.910 57.345 -0.028 0.000 1.223 108 W CB 1.481 30.973 29.460 0.052 0.000 1.383 108 W HN -0.027 nan 8.180 nan 0.000 0.524 109 P HA 0.007 nan 4.420 nan 0.000 0.238 109 P C -0.006 177.337 177.300 0.071 0.000 1.729 109 P CA 0.255 63.415 63.100 0.100 0.000 1.055 109 P CB -0.341 31.422 31.700 0.104 0.000 1.980 110 I N 0.682 121.230 120.570 -0.037 0.000 2.505 110 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 110 I C 0.814 176.933 176.117 0.003 0.000 1.104 110 I CA 0.484 61.709 61.300 -0.126 0.000 1.387 110 I CB 0.791 38.489 38.000 -0.503 0.000 1.404 110 I HN 0.144 nan 8.210 nan 0.000 0.528 111 T N 5.942 120.564 114.554 0.112 0.000 2.764 111 T HA -0.043 4.307 4.350 -0.000 0.000 0.243 111 T C 0.376 175.186 174.700 0.184 0.000 1.065 111 T CA 0.852 63.031 62.100 0.131 0.000 1.219 111 T CB -0.218 68.743 68.868 0.156 0.000 0.918 111 T HN 0.730 nan 8.240 nan 0.000 0.409 112 H N -0.703 118.450 119.070 0.138 0.000 2.615 112 H HA 0.727 5.282 4.556 -0.000 0.000 0.346 112 H C -1.044 174.412 175.328 0.213 0.000 1.200 112 H CA -0.963 55.179 56.048 0.158 0.000 1.264 112 H CB 1.073 30.922 29.762 0.144 0.000 1.699 112 H HN 0.161 nan 8.280 nan 0.000 0.567 113 L N 1.130 122.255 121.223 -0.163 0.000 2.409 113 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 113 L C -1.695 175.158 176.870 -0.028 0.000 1.027 113 L CA -0.466 54.406 54.840 0.053 0.000 0.834 113 L CB 2.126 44.238 42.059 0.088 0.000 1.426 113 L HN 0.926 nan 8.230 nan 0.000 0.411 114 H N 0.044 119.056 119.070 -0.097 0.000 2.996 114 H HA 0.720 5.276 4.556 -0.001 0.000 0.368 114 H C -1.369 173.650 175.328 -0.515 0.000 1.185 114 H CA 0.370 56.223 56.048 -0.324 0.000 1.160 114 H CB 1.981 31.775 29.762 0.053 0.000 1.820 114 H HN 0.874 nan 8.280 nan 0.000 0.547 115 T N 1.864 115.985 114.554 -0.722 0.000 2.663 115 T HA 0.148 4.498 4.350 -0.000 0.000 0.305 115 T C -1.272 173.203 174.700 -0.374 0.000 1.660 115 T CA -0.604 61.247 62.100 -0.415 0.000 0.976 115 T CB 1.028 69.606 68.868 -0.483 0.000 1.705 115 T HN 0.658 nan 8.240 nan 0.000 0.494 116 D N 0.231 120.528 120.400 -0.171 0.000 2.453 116 D HA 0.479 5.119 4.640 -0.000 0.000 0.282 116 D C -0.145 176.102 176.300 -0.088 0.000 1.222 116 D CA -0.077 53.883 54.000 -0.068 0.000 1.079 116 D CB 0.548 41.342 40.800 -0.011 0.000 1.128 116 D HN 0.680 nan 8.370 nan 0.000 0.568 117 N N -1.614 117.090 118.700 0.007 0.000 2.381 117 N HA 0.585 5.325 4.740 -0.000 0.000 0.294 117 N C 0.410 175.960 175.510 0.065 0.000 1.216 117 N CA -0.329 52.759 53.050 0.063 0.000 0.803 117 N CB 1.623 40.169 38.487 0.099 0.000 1.372 117 N HN 0.671 nan 8.380 nan 0.000 0.500 118 G N -0.652 108.202 108.800 0.090 0.000 3.532 118 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.196 118 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.196 118 G C 0.353 175.296 174.900 0.073 0.000 2.074 118 G CA 0.710 45.852 45.100 0.070 0.000 1.323 118 G HN 0.870 nan 8.290 nan 0.000 0.439 119 A N 0.412 123.276 122.820 0.074 0.000 2.026 119 A HA 0.450 4.769 4.320 -0.000 0.000 0.201 119 A C 1.703 179.353 177.584 0.110 0.000 1.318 119 A CA 1.651 53.730 52.037 0.071 0.000 0.857 119 A CB -0.149 18.879 19.000 0.046 0.000 0.939 119 A HN 0.431 nan 8.150 nan 0.000 0.476 120 N N -0.769 118.014 118.700 0.138 0.000 2.051 120 N HA -0.051 4.689 4.740 -0.000 0.000 0.192 120 N C 1.144 176.947 175.510 0.487 0.000 1.049 120 N CA 1.855 55.051 53.050 0.244 0.000 0.845 120 N CB -0.206 38.354 38.487 0.122 0.000 1.031 120 N HN 0.353 nan 8.380 nan 0.000 0.425 121 F N 0.201 120.157 119.950 0.010 0.000 2.505 121 F HA 0.423 4.950 4.527 -0.001 0.000 0.289 121 F C 2.145 177.963 175.800 0.030 0.000 1.101 121 F CA -0.285 57.730 58.000 0.024 0.000 1.446 121 F CB -0.862 38.161 39.000 0.039 0.000 1.123 121 F HN -0.021 nan 8.300 nan 0.000 0.564 122 A N -0.697 122.226 122.820 0.170 0.000 1.933 122 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 122 A C 1.614 179.218 177.584 0.034 0.000 1.175 122 A CA 1.067 53.154 52.037 0.083 0.000 0.628 122 A CB -1.114 17.930 19.000 0.073 0.000 0.814 122 A HN 0.154 nan 8.150 nan 0.000 0.444 123 S N 0.070 115.797 115.700 0.045 0.000 3.106 123 S HA -0.080 4.390 4.470 -0.000 0.000 0.363 123 S C 1.041 175.628 174.600 -0.021 0.000 1.191 123 S CA 0.596 58.807 58.200 0.019 0.000 1.191 123 S CB 0.029 63.253 63.200 0.040 0.000 0.884 123 S HN 0.600 nan 8.310 nan 0.000 0.526 124 Q N 3.622 123.405 119.800 -0.028 0.000 2.364 124 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 124 Q C 1.389 177.360 176.000 -0.047 0.000 0.970 124 Q CA 1.731 57.504 55.803 -0.050 0.000 0.888 124 Q CB 0.073 28.781 28.738 -0.049 0.000 0.951 124 Q HN 0.832 nan 8.270 nan 0.000 0.469 125 E N -0.620 119.562 120.200 -0.031 0.000 2.077 125 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 125 E C 1.868 178.453 176.600 -0.024 0.000 0.989 125 E CA 1.489 57.873 56.400 -0.027 0.000 0.800 125 E CB -0.124 29.566 29.700 -0.016 0.000 0.746 125 E HN 0.178 nan 8.360 nan 0.000 0.452 126 V N 0.906 120.806 119.914 -0.024 0.000 2.453 126 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 126 V C 2.233 178.283 176.094 -0.073 0.000 1.048 126 V CA 1.547 63.830 62.300 -0.030 0.000 1.049 126 V CB -0.383 31.436 31.823 -0.007 0.000 0.672 126 V HN 0.188 nan 8.190 nan 0.000 0.457 127 K N 0.122 120.458 120.400 -0.107 0.000 2.001 127 K HA -0.315 4.005 4.320 -0.000 0.000 0.214 127 K C 2.274 178.882 176.600 0.014 0.000 1.050 127 K CA 2.560 58.782 56.287 -0.108 0.000 0.934 127 K CB -0.288 32.148 32.500 -0.106 0.000 0.718 127 K HN 0.444 nan 8.250 nan 0.000 0.443 128 M N 0.316 119.926 119.600 0.017 0.000 2.067 128 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 128 M C 1.832 178.284 176.300 0.252 0.000 1.069 128 M CA 1.734 57.099 55.300 0.109 0.000 1.117 128 M CB -0.813 31.795 32.600 0.015 0.000 1.334 128 M HN 0.008 nan 8.290 nan 0.000 0.407 129 V N 0.607 120.587 119.914 0.109 0.000 3.078 129 V HA -0.021 4.098 4.120 -0.000 0.000 0.265 129 V C 2.177 178.361 176.094 0.149 0.000 1.122 129 V CA 1.710 64.063 62.300 0.089 0.000 1.141 129 V CB -1.004 30.799 31.823 -0.032 0.000 0.735 129 V HN 0.703 nan 8.190 nan 0.000 0.498 130 A N -1.613 121.284 122.820 0.129 0.000 2.063 130 A HA -0.017 4.303 4.320 -0.000 0.000 0.211 130 A C 1.774 179.448 177.584 0.151 0.000 1.177 130 A CA 0.694 52.787 52.037 0.094 0.000 0.759 130 A CB -0.623 18.369 19.000 -0.012 0.000 0.857 130 A HN 0.809 nan 8.150 nan 0.000 0.468 131 W N -0.656 120.668 121.300 0.040 0.000 2.407 131 W HA -0.098 4.563 4.660 0.001 0.000 0.305 131 W C 1.900 178.481 176.519 0.104 0.000 1.196 131 W CA 1.583 58.955 57.345 0.046 0.000 1.311 131 W CB -0.480 29.000 29.460 0.033 0.000 1.135 131 W HN 0.416 nan 8.180 nan 0.000 0.514 132 W N 1.450 122.782 121.300 0.054 0.000 2.315 132 W HA -0.269 4.391 4.660 -0.000 0.000 0.323 132 W C 2.326 178.661 176.519 -0.307 0.000 1.233 132 W CA 3.785 60.996 57.345 -0.224 0.000 1.267 132 W CB -0.741 28.781 29.460 0.103 0.000 1.160 132 W HN -0.028 nan 8.180 nan 0.000 0.474 133 A N -0.569 122.377 122.820 0.210 0.000 2.132 133 A HA 0.370 4.690 4.320 -0.000 0.000 0.213 133 A C 1.432 178.942 177.584 -0.123 0.000 1.154 133 A CA 1.035 53.077 52.037 0.008 0.000 0.753 133 A CB -0.894 18.252 19.000 0.244 0.000 0.826 133 A HN 1.004 nan 8.150 nan 0.000 0.469 134 G N -0.261 108.468 108.800 -0.118 0.000 2.414 134 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.256 134 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.256 134 G C 0.002 174.885 174.900 -0.027 0.000 1.128 134 G CA 0.072 45.106 45.100 -0.111 0.000 0.944 134 G HN 0.173 nan 8.290 nan 0.000 0.500 135 I N -0.800 119.774 120.570 0.006 0.000 3.579 135 I HA 0.774 4.944 4.170 -0.000 0.000 0.193 135 I C 0.946 177.086 176.117 0.038 0.000 1.486 135 I CA -0.568 60.748 61.300 0.028 0.000 0.696 135 I CB 0.342 38.367 38.000 0.040 0.000 1.866 135 I HN 0.390 nan 8.210 nan 0.000 0.928 136 E N -0.318 119.883 120.200 0.002 0.000 2.565 136 E HA 0.120 4.470 4.350 -0.000 0.000 0.289 136 E C -1.890 174.527 176.600 -0.305 0.000 1.182 136 E CA -0.498 55.903 56.400 0.002 0.000 0.932 136 E CB 0.853 30.656 29.700 0.173 0.000 1.145 136 E HN 0.650 nan 8.360 nan 0.000 0.440 137 H N 1.097 120.097 119.070 -0.116 0.000 3.108 137 H HA 0.611 5.166 4.556 -0.001 0.000 0.329 137 H C -1.218 174.168 175.328 0.096 0.000 0.978 137 H CA 0.287 56.227 56.048 -0.180 0.000 1.413 137 H CB 1.424 31.137 29.762 -0.080 0.000 1.670 137 H HN 0.471 nan 8.280 nan 0.000 0.512 138 T N 3.400 118.044 114.554 0.150 0.000 2.538 138 T HA 0.337 4.687 4.350 -0.000 0.000 0.237 138 T C -0.613 174.172 174.700 0.142 0.000 0.818 138 T CA -0.394 61.682 62.100 -0.040 0.000 1.193 138 T CB -0.159 68.756 68.868 0.078 0.000 1.497 138 T HN 0.406 nan 8.240 nan 0.000 0.503 139 F N 0.692 120.716 119.950 0.124 0.000 2.529 139 F HA 0.610 5.137 4.527 -0.000 0.000 0.365 139 F C 0.272 176.195 175.800 0.206 0.000 1.102 139 F CA 0.366 58.470 58.000 0.173 0.000 1.271 139 F CB -0.132 38.917 39.000 0.081 0.000 1.120 139 F HN 0.737 nan 8.300 nan 0.000 0.579 152 E N 3.870 124.049 120.200 -0.035 0.000 2.113 152 E HA 0.773 5.122 4.350 -0.000 0.000 0.273 152 E C 0.324 176.900 176.600 -0.039 0.000 0.924 152 E CA 0.397 56.777 56.400 -0.033 0.000 0.764 152 E CB 1.773 31.459 29.700 -0.023 0.000 1.104 152 E HN 0.994 nan 8.360 nan 0.000 0.406 153 A N 5.391 128.178 122.820 -0.054 0.000 2.419 153 A HA 0.085 4.405 4.320 -0.000 0.000 0.233 153 A C 1.362 178.858 177.584 -0.147 0.000 1.217 153 A CA -0.159 51.818 52.037 -0.101 0.000 0.944 153 A CB 0.227 19.143 19.000 -0.139 0.000 1.025 153 A HN 0.631 nan 8.150 nan 0.000 0.524 154 M N 0.972 120.538 119.600 -0.056 0.000 2.202 154 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 154 M C 1.430 177.722 176.300 -0.013 0.000 1.063 154 M CA 1.143 56.443 55.300 -0.000 0.000 1.097 154 M CB -1.779 30.831 32.600 0.017 0.000 1.382 154 M HN 0.586 nan 8.290 nan 0.000 0.413 155 N N -0.848 117.841 118.700 -0.019 0.000 2.084 155 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 155 N C 1.735 177.246 175.510 0.001 0.000 1.030 155 N CA 1.266 54.312 53.050 -0.007 0.000 0.849 155 N CB -0.433 38.052 38.487 -0.003 0.000 1.012 155 N HN 0.399 nan 8.380 nan 0.000 0.423 156 H N 1.105 120.101 119.070 -0.123 0.000 2.352 156 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 156 H C 1.819 177.100 175.328 -0.079 0.000 1.097 156 H CA 1.802 57.768 56.048 -0.136 0.000 1.311 156 H CB -0.225 29.406 29.762 -0.218 0.000 1.377 156 H HN 0.327 nan 8.280 nan 0.000 0.504 157 H N -0.216 118.731 119.070 -0.206 0.000 2.389 157 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 157 H C 2.602 177.837 175.328 -0.156 0.000 1.081 157 H CA 1.097 57.002 56.048 -0.239 0.000 1.345 157 H CB -0.437 29.252 29.762 -0.122 0.000 1.393 157 H HN 0.341 nan 8.280 nan 0.000 0.520 158 L N 0.982 122.216 121.223 0.020 0.000 2.056 158 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 158 L C 1.901 178.761 176.870 -0.017 0.000 1.078 158 L CA 1.526 56.367 54.840 0.000 0.000 0.749 158 L CB -0.197 41.860 42.059 -0.002 0.000 0.901 158 L HN 0.193 nan 8.230 nan 0.000 0.433 159 K N -0.159 120.225 120.400 -0.025 0.000 2.097 159 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 159 K C 1.717 178.300 176.600 -0.028 0.000 1.050 159 K CA 1.646 57.926 56.287 -0.011 0.000 0.938 159 K CB -0.166 32.348 32.500 0.024 0.000 0.718 159 K HN 0.537 nan 8.250 nan 0.000 0.442 160 N N 0.606 119.254 118.700 -0.087 0.000 2.006 160 N HA -0.190 4.549 4.740 -0.000 0.000 0.196 160 N C 1.906 177.391 175.510 -0.042 0.000 1.057 160 N CA 0.827 53.824 53.050 -0.088 0.000 0.853 160 N CB -0.058 38.326 38.487 -0.172 0.000 1.051 160 N HN 0.077 nan 8.380 nan 0.000 0.423 161 Q N 0.930 120.708 119.800 -0.038 0.000 2.156 161 Q HA -0.193 4.146 4.340 -0.000 0.000 0.211 161 Q C 2.162 178.154 176.000 -0.014 0.000 0.995 161 Q CA 1.331 57.121 55.803 -0.022 0.000 0.877 161 Q CB -0.524 28.205 28.738 -0.014 0.000 0.920 161 Q HN 0.531 nan 8.270 nan 0.000 0.416 162 I N 0.571 121.135 120.570 -0.011 0.000 2.113 162 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 162 I C 1.781 177.896 176.117 -0.003 0.000 1.070 162 I CA 1.321 62.618 61.300 -0.005 0.000 1.332 162 I CB -0.421 37.578 38.000 -0.002 0.000 1.044 162 I HN 0.142 nan 8.210 nan 0.000 0.402 163 D N 0.977 121.375 120.400 -0.003 0.000 2.177 163 D HA -0.230 4.410 4.640 -0.000 0.000 0.189 163 D C 2.244 178.544 176.300 -0.000 0.000 1.002 163 D CA 1.600 55.601 54.000 0.002 0.000 0.845 163 D CB -0.361 40.443 40.800 0.006 0.000 0.960 163 D HN 0.232 nan 8.370 nan 0.000 0.447 164 R N -0.208 120.289 120.500 -0.005 0.000 2.154 164 R HA -0.061 4.279 4.340 -0.000 0.000 0.248 164 R C 1.892 178.188 176.300 -0.006 0.000 1.155 164 R CA 0.764 56.860 56.100 -0.006 0.000 0.979 164 R CB -0.174 30.120 30.300 -0.010 0.000 0.869 164 R HN 0.291 nan 8.270 nan 0.000 0.452 165 I N 0.032 120.598 120.570 -0.007 0.000 3.936 165 I HA 0.068 4.237 4.170 -0.000 0.000 0.330 165 I C 1.491 177.605 176.117 -0.005 0.000 1.509 165 I CA -0.195 61.099 61.300 -0.009 0.000 1.126 165 I CB 0.141 38.133 38.000 -0.014 0.000 1.115 165 I HN -0.010 nan 8.210 nan 0.000 0.424 166 R N 0.669 121.167 120.500 -0.002 0.000 2.117 166 R HA -0.236 4.104 4.340 -0.000 0.000 0.243 166 R C 1.708 178.009 176.300 0.000 0.000 1.143 166 R CA 1.907 58.008 56.100 0.001 0.000 0.968 166 R CB 0.055 30.357 30.300 0.003 0.000 0.863 166 R HN 0.293 nan 8.270 nan 0.000 0.444 167 E N 0.200 120.399 120.200 -0.001 0.000 2.097 167 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 167 E C 1.983 178.582 176.600 -0.002 0.000 1.000 167 E CA 1.139 57.538 56.400 -0.001 0.000 0.804 167 E CB -0.125 29.575 29.700 -0.001 0.000 0.740 167 E HN 0.263 nan 8.360 nan 0.000 0.454 168 Q N -0.470 119.327 119.800 -0.004 0.000 2.118 168 Q HA -0.144 4.196 4.340 -0.000 0.000 0.211 168 Q C 0.229 176.228 176.000 -0.002 0.000 0.998 168 Q CA 1.598 57.398 55.803 -0.005 0.000 0.872 168 Q CB -0.170 28.562 28.738 -0.010 0.000 0.925 168 Q HN 0.252 nan 8.270 nan 0.000 0.414 169 A N -0.686 122.134 122.820 0.000 0.000 2.486 169 A HA 0.327 4.647 4.320 -0.000 0.000 0.300 169 A C 0.253 177.840 177.584 0.004 0.000 1.048 169 A CA -0.373 51.666 52.037 0.003 0.000 0.696 169 A CB 0.939 19.942 19.000 0.006 0.000 1.278 169 A HN 0.235 nan 8.150 nan 0.000 0.405 170 N N 1.048 119.751 118.700 0.005 0.000 2.022 170 N HA -0.121 4.619 4.740 -0.000 0.000 0.194 170 N C 0.942 176.456 175.510 0.006 0.000 1.057 170 N CA 1.360 54.413 53.050 0.005 0.000 0.849 170 N CB -0.131 38.359 38.487 0.005 0.000 1.044 170 N HN 0.825 nan 8.380 nan 0.000 0.424 171 S N 0.697 116.402 115.700 0.007 0.000 2.596 171 S HA -0.003 4.467 4.470 -0.000 0.000 0.298 171 S C 1.504 176.108 174.600 0.007 0.000 1.255 171 S CA -0.543 57.661 58.200 0.007 0.000 1.083 171 S CB 1.202 64.407 63.200 0.009 0.000 0.837 171 S HN 0.174 nan 8.310 nan 0.000 0.499 172 V N 3.093 123.011 119.914 0.006 0.000 2.332 172 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 172 V C 2.495 178.591 176.094 0.003 0.000 1.055 172 V CA 2.270 64.573 62.300 0.004 0.000 1.038 172 V CB -1.199 30.627 31.823 0.004 0.000 0.651 172 V HN 0.820 nan 8.190 nan 0.000 0.450 173 E N 0.263 120.464 120.200 0.002 0.000 2.097 173 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 173 E C 2.280 178.886 176.600 0.010 0.000 1.000 173 E CA 2.035 58.436 56.400 0.002 0.000 0.804 173 E CB -0.670 29.032 29.700 0.004 0.000 0.740 173 E HN 0.532 nan 8.360 nan 0.000 0.454 174 T N 0.053 114.615 114.554 0.014 0.000 2.995 174 T HA -0.025 4.324 4.350 -0.000 0.000 0.269 174 T C 1.506 176.218 174.700 0.020 0.000 1.091 174 T CA 0.411 62.523 62.100 0.020 0.000 1.128 174 T CB -0.062 68.817 68.868 0.018 0.000 0.891 174 T HN -0.005 nan 8.240 nan 0.000 0.492 175 I N 1.170 121.748 120.570 0.014 0.000 2.584 175 I HA 0.008 4.178 4.170 -0.000 0.000 0.255 175 I C 2.157 178.283 176.117 0.014 0.000 1.145 175 I CA 0.376 61.683 61.300 0.012 0.000 1.462 175 I CB -0.303 37.700 38.000 0.006 0.000 1.102 175 I HN 0.053 nan 8.210 nan 0.000 0.433 176 V N -0.410 119.510 119.914 0.010 0.000 2.626 176 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 176 V C 2.344 178.453 176.094 0.023 0.000 1.067 176 V CA 0.953 63.257 62.300 0.006 0.000 1.081 176 V CB -0.868 30.949 31.823 -0.011 0.000 0.686 176 V HN 0.231 nan 8.190 nan 0.000 0.468 177 L N -0.644 120.600 121.223 0.036 0.000 2.023 177 L HA -0.037 4.302 4.340 -0.000 0.000 0.205 177 L C 2.495 179.418 176.870 0.088 0.000 1.073 177 L CA 1.915 56.793 54.840 0.064 0.000 0.745 177 L CB -0.917 41.182 42.059 0.067 0.000 0.900 177 L HN 0.216 nan 8.230 nan 0.000 0.435 178 M N -1.065 118.574 119.600 0.064 0.000 2.082 178 M HA -0.272 4.208 4.480 -0.000 0.000 0.258 178 M C 2.337 178.671 176.300 0.056 0.000 1.069 178 M CA 2.144 57.474 55.300 0.050 0.000 1.102 178 M CB -0.839 31.765 32.600 0.007 0.000 1.336 178 M HN 0.333 nan 8.290 nan 0.000 0.404 179 A N -0.298 122.545 122.820 0.038 0.000 1.933 179 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 179 A C 2.293 179.906 177.584 0.048 0.000 1.175 179 A CA 1.568 53.623 52.037 0.030 0.000 0.628 179 A CB -0.920 18.087 19.000 0.012 0.000 0.814 179 A HN 0.322 nan 8.150 nan 0.000 0.444 180 V N -0.425 119.522 119.914 0.056 0.000 2.427 180 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 180 V C 2.526 178.668 176.094 0.081 0.000 1.051 180 V CA 2.174 64.495 62.300 0.033 0.000 1.048 180 V CB -0.787 31.050 31.823 0.024 0.000 0.666 180 V HN 0.827 nan 8.190 nan 0.000 0.456 181 H N 0.042 119.135 119.070 0.039 0.000 2.276 181 H HA -0.167 4.389 4.556 -0.000 0.000 0.301 181 H C 2.286 177.673 175.328 0.099 0.000 1.073 181 H CA 2.357 58.473 56.048 0.112 0.000 1.311 181 H CB -0.752 29.105 29.762 0.157 0.000 1.379 181 H HN 0.428 nan 8.280 nan 0.000 0.494 182 C N 0.825 120.306 119.300 0.302 0.000 2.400 182 C HA -0.124 4.336 4.460 -0.000 0.000 0.291 182 C C 3.010 178.070 174.990 0.118 0.000 1.372 182 C CA 1.101 60.217 59.018 0.164 0.000 1.800 182 C CB -1.225 26.534 27.740 0.032 0.000 1.869 182 C HN 0.553 nan 8.230 nan 0.000 0.533 183 M N -0.050 119.598 119.600 0.080 0.000 2.384 183 M HA 0.021 4.500 4.480 -0.000 0.000 0.258 183 M C 2.092 178.403 176.300 0.018 0.000 1.130 183 M CA 1.014 56.326 55.300 0.021 0.000 1.187 183 M CB -0.605 31.986 32.600 -0.014 0.000 1.307 183 M HN 0.209 nan 8.290 nan 0.000 0.468 184 N N 0.558 119.243 118.700 -0.025 0.000 2.011 184 N HA -0.166 4.574 4.740 -0.000 0.000 0.199 184 N C 1.048 176.522 175.510 -0.059 0.000 1.047 184 N CA 1.317 54.325 53.050 -0.070 0.000 0.863 184 N CB -0.830 37.518 38.487 -0.232 0.000 1.056 184 N HN 0.379 nan 8.380 nan 0.000 0.427 185 H N 0.040 119.189 119.070 0.131 0.000 2.930 185 H HA 0.208 4.763 4.556 -0.001 0.000 0.307 185 H C -0.032 175.366 175.328 0.116 0.000 1.247 185 H CA 0.280 56.396 56.048 0.114 0.000 1.181 185 H CB -0.219 29.600 29.762 0.096 0.000 1.390 185 H HN 0.006 nan 8.280 nan 0.000 0.549 186 K N 1.630 122.120 120.400 0.151 0.000 2.701 186 K HA 0.111 4.431 4.320 -0.000 0.000 0.212 186 K C -0.234 176.393 176.600 0.045 0.000 1.035 186 K CA -0.656 55.688 56.287 0.095 0.000 1.048 186 K CB 0.297 32.842 32.500 0.075 0.000 1.234 186 K HN 0.283 nan 8.250 nan 0.000 0.540 187 R N 2.737 123.264 120.500 0.045 0.000 2.723 187 R HA -0.022 4.318 4.340 -0.000 0.000 0.358 187 R C 0.341 176.642 176.300 0.001 0.000 0.966 187 R CA 0.382 56.494 56.100 0.020 0.000 1.022 187 R CB 0.104 30.418 30.300 0.023 0.000 0.945 187 R HN 0.458 nan 8.270 nan 0.000 0.420 188 R N 2.254 122.745 120.500 -0.015 0.000 2.307 188 R HA 0.107 4.447 4.340 -0.000 0.000 0.200 188 R C 0.692 176.977 176.300 -0.026 0.000 0.893 188 R CA 0.758 56.843 56.100 -0.026 0.000 1.042 188 R CB 0.488 30.760 30.300 -0.046 0.000 1.059 188 R HN 0.992 nan 8.270 nan 0.000 0.530 189 G N -0.407 108.378 108.800 -0.026 0.000 2.553 189 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.242 189 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.242 189 G C 0.102 174.982 174.900 -0.033 0.000 1.277 189 G CA -0.390 44.694 45.100 -0.026 0.000 0.910 189 G HN 0.835 nan 8.290 nan 0.000 0.576 190 G N -2.471 106.312 108.800 -0.029 0.000 2.409 190 G HA2 0.477 4.437 3.960 -0.000 0.000 0.231 190 G HA3 0.477 4.437 3.960 -0.000 0.000 0.231 190 G C 0.281 175.165 174.900 -0.027 0.000 3.185 190 G CA 0.156 45.239 45.100 -0.029 0.000 0.941 190 G HN 2.187 nan 8.290 nan 0.000 0.556 191 I N -1.829 118.728 120.570 -0.021 0.000 6.250 191 I HA -0.215 3.955 4.170 -0.000 0.000 0.126 191 I C 0.879 176.985 176.117 -0.019 0.000 1.820 191 I CA 1.384 62.672 61.300 -0.019 0.000 2.062 191 I CB -1.120 36.869 38.000 -0.019 0.000 3.453 191 I HN 1.371 nan 8.210 nan 0.000 0.177 192 G N 1.294 110.082 108.800 -0.020 0.000 2.715 192 G HA2 0.402 4.362 3.960 -0.000 0.000 0.297 192 G HA3 0.402 4.362 3.960 -0.000 0.000 0.297 192 G C 0.437 175.328 174.900 -0.016 0.000 1.386 192 G CA 0.041 45.129 45.100 -0.019 0.000 1.157 192 G HN 0.251 nan 8.290 nan 0.000 0.585 193 D N 2.370 122.763 120.400 -0.011 0.000 2.092 193 D HA -0.169 4.470 4.640 -0.000 0.000 0.193 193 D C 1.745 178.043 176.300 -0.003 0.000 0.994 193 D CA 0.965 54.961 54.000 -0.006 0.000 0.828 193 D CB -0.414 40.385 40.800 -0.001 0.000 0.963 193 D HN 0.666 nan 8.370 nan 0.000 0.450 194 M N 1.694 121.292 119.600 -0.004 0.000 2.199 194 M HA 0.008 4.488 4.480 -0.000 0.000 0.346 194 M C 0.478 176.778 176.300 0.000 0.000 1.120 194 M CA 0.500 55.800 55.300 -0.001 0.000 0.932 194 M CB -0.528 32.066 32.600 -0.011 0.000 1.724 194 M HN 0.018 nan 8.290 nan 0.000 0.465 195 T N -0.310 114.256 114.554 0.019 0.000 2.868 195 T HA 0.310 4.660 4.350 -0.000 0.000 0.292 195 T C -2.105 172.597 174.700 0.002 0.000 1.028 195 T CA -1.485 60.633 62.100 0.030 0.000 1.059 195 T CB 0.724 69.643 68.868 0.085 0.000 0.991 195 T HN 0.504 nan 8.240 nan 0.000 0.531 196 P HA -0.020 nan 4.420 nan 0.000 0.218 196 P C 1.630 178.892 177.300 -0.063 0.000 1.148 196 P CA 1.317 64.411 63.100 -0.010 0.000 0.822 196 P CB -0.290 31.437 31.700 0.045 0.000 0.784 197 A N -0.104 122.700 122.820 -0.027 0.000 2.024 197 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 197 A C 2.008 179.470 177.584 -0.203 0.000 1.164 197 A CA 1.702 53.609 52.037 -0.218 0.000 0.643 197 A CB -1.043 17.937 19.000 -0.033 0.000 0.806 197 A HN 0.235 nan 8.150 nan 0.000 0.451 198 E N -1.401 118.750 120.200 -0.081 0.000 2.318 198 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 198 E C 2.202 178.751 176.600 -0.084 0.000 0.998 198 E CA 0.018 56.384 56.400 -0.057 0.000 0.859 198 E CB -0.006 29.689 29.700 -0.008 0.000 0.812 198 E HN 0.508 nan 8.360 nan 0.000 0.492 199 R N 0.743 121.180 120.500 -0.105 0.000 2.073 199 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 199 R C 2.295 178.509 176.300 -0.143 0.000 1.120 199 R CA 0.624 56.660 56.100 -0.107 0.000 0.967 199 R CB -0.172 30.064 30.300 -0.106 0.000 0.862 199 R HN 0.126 nan 8.270 nan 0.000 0.436 200 L N 1.307 122.391 121.223 -0.231 0.000 1.933 200 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 200 L C 2.109 178.870 176.870 -0.182 0.000 1.078 200 L CA 1.791 56.462 54.840 -0.283 0.000 0.773 200 L CB -0.731 40.916 42.059 -0.687 0.000 0.890 200 L HN 0.118 nan 8.230 nan 0.000 0.434 201 I N 0.366 120.823 120.570 -0.188 0.000 2.236 201 I HA -0.355 3.814 4.170 -0.000 0.000 0.249 201 I C 2.284 178.382 176.117 -0.031 0.000 1.102 201 I CA 1.732 62.997 61.300 -0.059 0.000 1.365 201 I CB -0.864 37.126 38.000 -0.017 0.000 1.051 201 I HN 0.558 nan 8.210 nan 0.000 0.420 202 N N 0.440 119.112 118.700 -0.048 0.000 2.007 202 N HA -0.228 4.512 4.740 -0.000 0.000 0.197 202 N C 1.885 177.384 175.510 -0.019 0.000 1.050 202 N CA 2.558 55.590 53.050 -0.030 0.000 0.856 202 N CB -0.155 38.308 38.487 -0.039 0.000 1.050 202 N HN 0.325 nan 8.380 nan 0.000 0.423 203 M N -0.704 118.880 119.600 -0.026 0.000 2.091 203 M HA -0.078 4.401 4.480 -0.000 0.000 0.259 203 M C 1.914 178.226 176.300 0.020 0.000 1.076 203 M CA 1.371 56.669 55.300 -0.004 0.000 1.111 203 M CB -1.065 31.533 32.600 -0.003 0.000 1.291 203 M HN 0.052 nan 8.290 nan 0.000 0.417 204 I N 1.233 121.822 120.570 0.031 0.000 2.367 204 I HA -0.199 3.970 4.170 -0.000 0.000 0.256 204 I C 0.921 177.069 176.117 0.052 0.000 1.132 204 I CA 1.417 62.750 61.300 0.055 0.000 1.397 204 I CB -0.871 37.167 38.000 0.064 0.000 1.074 204 I HN 0.397 nan 8.210 nan 0.000 0.435 205 T N -1.487 113.087 114.554 0.035 0.000 3.438 205 T HA 0.180 4.530 4.350 -0.000 0.000 0.244 205 T C 1.013 175.724 174.700 0.018 0.000 1.269 205 T CA 0.037 62.156 62.100 0.031 0.000 1.371 205 T CB 0.359 69.248 68.868 0.034 0.000 1.002 205 T HN 0.110 nan 8.240 nan 0.000 0.637 206 T N 0.569 115.134 114.554 0.017 0.000 2.975 206 T HA 0.360 4.710 4.350 -0.000 0.000 0.261 206 T C -0.208 174.499 174.700 0.011 0.000 0.984 206 T CA 0.196 62.302 62.100 0.010 0.000 0.911 206 T CB 0.323 69.195 68.868 0.006 0.000 1.127 206 T HN 0.392 nan 8.240 nan 0.000 0.514 207 E N 0.000 120.210 120.200 0.016 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.409 56.400 0.015 0.000 0.976 207 E CB 0.000 29.707 29.700 0.011 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440