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 2ch9_1_A DATA FIRST_RESID 25 DATA SEQUENCE TCSQDLNSRV KPGFPKTIKT NDPGVLQAAR YSVEKFNNCT NDMFLFKESR DATA SEQUENCE ITRALVQIVK GLKYMLEVEI GRTTcKKNQH LRLDDcDFQT NHTLKQTLSc DATA SEQUENCE YSEVWVVPWL QHFEVPVLRc HHHHHH 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.694 174.700 -0.010 0.000 1.109 25 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 25 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 26 C N 2.337 121.632 119.300 -0.009 0.000 2.687 26 C HA 0.286 4.746 4.460 0.001 0.000 0.465 26 C C 1.532 176.515 174.990 -0.011 0.000 1.304 26 C CA -0.389 58.624 59.018 -0.009 0.000 1.620 26 C CB -1.902 25.834 27.740 -0.006 0.000 2.212 26 C HN 0.736 nan 8.230 nan 0.000 0.616 27 S N 2.024 117.715 115.700 -0.015 0.000 3.149 27 S HA 0.155 4.626 4.470 0.001 0.000 0.228 27 S C 0.353 174.939 174.600 -0.024 0.000 1.393 27 S CA 0.078 58.266 58.200 -0.019 0.000 1.224 27 S CB -0.373 62.813 63.200 -0.023 0.000 1.112 27 S HN 0.654 nan 8.310 nan 0.000 0.502 28 Q N 0.900 120.689 119.800 -0.019 0.000 2.359 28 Q HA 0.347 4.688 4.340 0.001 0.000 0.275 28 Q C -0.795 175.197 176.000 -0.015 0.000 1.082 28 Q CA -0.787 55.004 55.803 -0.020 0.000 0.849 28 Q CB 0.928 29.657 28.738 -0.014 0.000 1.377 28 Q HN 0.076 nan 8.270 nan 0.000 0.452 29 D N 1.544 121.936 120.400 -0.014 0.000 2.524 29 D HA 0.224 4.864 4.640 0.001 0.000 0.222 29 D C 0.208 176.509 176.300 0.001 0.000 1.142 29 D CA 0.014 54.011 54.000 -0.006 0.000 0.973 29 D CB -0.078 40.718 40.800 -0.006 0.000 1.025 29 D HN 0.377 nan 8.370 nan 0.000 0.519 30 L N 1.919 123.143 121.223 0.001 0.000 2.607 30 L HA 0.209 4.549 4.340 0.001 0.000 0.228 30 L C 0.916 177.790 176.870 0.006 0.000 1.123 30 L CA 0.089 54.931 54.840 0.004 0.000 0.890 30 L CB 0.128 42.188 42.059 0.002 0.000 1.103 30 L HN 0.114 nan 8.230 nan 0.000 0.468 31 N N -0.154 118.551 118.700 0.007 0.000 2.622 31 N HA 0.027 4.768 4.740 0.001 0.000 0.304 31 N C -0.341 175.176 175.510 0.012 0.000 1.844 31 N CA -0.006 53.050 53.050 0.009 0.000 0.886 31 N CB 0.587 39.078 38.487 0.007 0.000 1.366 31 N HN -0.137 nan 8.380 nan 0.000 0.491 32 S N 0.061 115.769 115.700 0.015 0.000 2.560 32 S HA 0.156 4.626 4.470 0.001 0.000 0.284 32 S C 1.487 176.100 174.600 0.021 0.000 1.327 32 S CA -0.127 58.085 58.200 0.020 0.000 1.055 32 S CB 0.579 63.792 63.200 0.023 0.000 0.868 32 S HN 0.308 nan 8.310 nan 0.000 0.506 33 R N 2.184 122.698 120.500 0.024 0.000 2.235 33 R HA 0.092 4.432 4.340 0.001 0.000 0.213 33 R C -0.023 176.290 176.300 0.023 0.000 1.059 33 R CA 0.498 56.611 56.100 0.021 0.000 0.997 33 R CB -0.173 30.140 30.300 0.022 0.000 0.884 33 R HN 0.441 nan 8.270 nan 0.000 0.462 34 V N 1.207 121.139 119.914 0.030 0.000 2.769 34 V HA 0.197 4.317 4.120 0.001 0.000 0.312 34 V C 0.128 176.243 176.094 0.034 0.000 1.061 34 V CA -1.170 61.150 62.300 0.032 0.000 0.931 34 V CB 2.515 34.363 31.823 0.042 0.000 1.010 34 V HN -0.029 nan 8.190 nan 0.000 0.433 35 K N 4.972 125.391 120.400 0.033 0.000 2.447 35 K HA 0.200 4.520 4.320 0.001 0.000 0.281 35 K C -2.102 174.528 176.600 0.049 0.000 1.031 35 K CA -0.962 55.347 56.287 0.036 0.000 1.019 35 K CB 0.598 33.117 32.500 0.032 0.000 0.918 35 K HN 0.463 nan 8.250 nan 0.000 0.476 36 P HA 0.071 nan 4.420 nan 0.000 0.271 36 P C -0.243 177.110 177.300 0.089 0.000 1.216 36 P CA -0.375 62.764 63.100 0.065 0.000 0.776 36 P CB 0.858 32.594 31.700 0.060 0.000 0.881 37 G N 1.542 110.396 108.800 0.090 0.000 2.467 37 G HA2 0.382 4.343 3.960 0.001 0.000 0.257 37 G HA3 0.382 4.343 3.960 0.001 0.000 0.257 37 G C -1.246 173.745 174.900 0.151 0.000 1.227 37 G CA -0.343 44.824 45.100 0.112 0.000 0.835 37 G HN 0.434 nan 8.290 nan 0.000 0.556 38 F N 2.413 122.377 119.950 0.022 0.000 2.425 38 F HA 0.575 5.103 4.527 0.001 0.000 0.331 38 F C -1.980 173.835 175.800 0.025 0.000 1.085 38 F CA -2.508 55.505 58.000 0.021 0.000 1.028 38 F CB 2.122 41.133 39.000 0.018 0.000 1.177 38 F HN 0.217 nan 8.300 nan 0.000 0.487 39 P HA 0.116 nan 4.420 nan 0.000 0.267 39 P C -1.477 175.783 177.300 -0.067 0.000 1.205 39 P CA 0.018 62.941 63.100 -0.294 0.000 0.765 39 P CB 0.453 31.919 31.700 -0.389 0.000 0.828 40 K N 1.217 121.630 120.400 0.022 0.000 2.318 40 K HA 0.383 4.704 4.320 0.001 0.000 0.249 40 K C 0.040 176.679 176.600 0.065 0.000 0.942 40 K CA -0.740 55.597 56.287 0.084 0.000 0.808 40 K CB 1.267 33.821 32.500 0.091 0.000 1.189 40 K HN 0.233 nan 8.250 nan 0.000 0.428 41 T N 1.846 116.445 114.554 0.075 0.000 2.946 41 T HA 0.201 4.551 4.350 0.001 0.000 0.312 41 T C 0.060 174.803 174.700 0.071 0.000 1.066 41 T CA 0.157 62.299 62.100 0.070 0.000 1.138 41 T CB -0.120 68.786 68.868 0.064 0.000 1.014 41 T HN 0.501 nan 8.240 nan 0.000 0.544 42 I N 3.467 124.084 120.570 0.079 0.000 2.769 42 I HA 0.448 4.619 4.170 0.001 0.000 0.298 42 I C -0.340 175.822 176.117 0.074 0.000 1.128 42 I CA -1.188 60.163 61.300 0.087 0.000 1.031 42 I CB 1.888 39.964 38.000 0.126 0.000 1.235 42 I HN 0.613 nan 8.210 nan 0.000 0.423 43 K N 3.401 123.838 120.400 0.061 0.000 2.485 43 K HA 0.078 4.398 4.320 0.001 0.000 0.277 43 K C 0.929 177.551 176.600 0.037 0.000 0.990 43 K CA 0.479 56.792 56.287 0.043 0.000 0.994 43 K CB 0.479 32.999 32.500 0.034 0.000 0.906 43 K HN 0.722 nan 8.250 nan 0.000 0.488 44 T N -1.795 112.774 114.554 0.024 0.000 3.118 44 T HA -0.074 4.277 4.350 0.001 0.000 0.260 44 T C 0.930 175.626 174.700 -0.008 0.000 1.139 44 T CA 0.585 62.692 62.100 0.011 0.000 1.085 44 T CB -0.234 68.639 68.868 0.009 0.000 0.934 44 T HN 0.619 nan 8.240 nan 0.000 0.518 45 N N 0.728 119.425 118.700 -0.004 0.000 2.214 45 N HA 0.079 4.819 4.740 0.001 0.000 0.214 45 N C -0.460 175.041 175.510 -0.015 0.000 1.132 45 N CA -0.470 52.571 53.050 -0.014 0.000 0.856 45 N CB -0.331 38.151 38.487 -0.009 0.000 1.020 45 N HN 0.496 nan 8.380 nan 0.000 0.509 46 D N 1.199 121.597 120.400 -0.003 0.000 2.458 46 D HA 0.085 4.725 4.640 0.001 0.000 0.243 46 D C -1.395 174.888 176.300 -0.029 0.000 1.146 46 D CA -1.319 52.685 54.000 0.007 0.000 0.877 46 D CB 1.402 42.230 40.800 0.048 0.000 1.176 46 D HN -0.028 nan 8.370 nan 0.000 0.461 47 P HA -0.093 nan 4.420 nan 0.000 0.216 47 P C 1.296 178.539 177.300 -0.095 0.000 1.150 47 P CA 1.286 64.354 63.100 -0.054 0.000 0.843 47 P CB 0.057 31.740 31.700 -0.027 0.000 0.787 48 G N -0.405 108.362 108.800 -0.056 0.000 2.418 48 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 48 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 48 G C 1.638 176.253 174.900 -0.474 0.000 1.158 48 G CA 0.652 45.682 45.100 -0.115 0.000 0.771 48 G HN 0.155 nan 8.290 nan 0.000 0.545 49 V N 1.034 120.735 119.914 -0.355 0.000 2.332 49 V HA -0.154 3.967 4.120 0.001 0.000 0.248 49 V C 2.931 178.825 176.094 -0.333 0.000 1.055 49 V CA 1.552 63.602 62.300 -0.416 0.000 1.038 49 V CB -0.435 31.312 31.823 -0.127 0.000 0.651 49 V HN 0.352 nan 8.190 nan 0.000 0.450 50 L N -0.478 120.607 121.223 -0.231 0.000 2.046 50 L HA -0.219 4.122 4.340 0.001 0.000 0.208 50 L C 2.623 179.326 176.870 -0.279 0.000 1.077 50 L CA 1.685 56.406 54.840 -0.199 0.000 0.747 50 L CB -0.596 41.378 42.059 -0.141 0.000 0.896 50 L HN 0.342 nan 8.230 nan 0.000 0.432 51 Q N 0.312 119.904 119.800 -0.347 0.000 2.119 51 Q HA -0.121 4.219 4.340 0.001 0.000 0.201 51 Q C 2.172 177.782 176.000 -0.650 0.000 0.972 51 Q CA 1.836 57.331 55.803 -0.513 0.000 0.847 51 Q CB -0.191 28.277 28.738 -0.451 0.000 0.903 51 Q HN 0.420 nan 8.270 nan 0.000 0.433 52 A N 0.193 122.725 122.820 -0.480 0.000 1.930 52 A HA -0.001 4.320 4.320 0.001 0.000 0.217 52 A C 2.270 179.746 177.584 -0.180 0.000 1.175 52 A CA 1.696 53.562 52.037 -0.286 0.000 0.627 52 A CB -1.073 17.608 19.000 -0.533 0.000 0.815 52 A HN 0.497 nan 8.150 nan 0.000 0.443 53 A N -0.244 122.446 122.820 -0.217 0.000 1.972 53 A HA -0.124 4.197 4.320 0.001 0.000 0.219 53 A C 2.158 179.672 177.584 -0.118 0.000 1.169 53 A CA 2.038 53.998 52.037 -0.128 0.000 0.635 53 A CB -0.406 18.526 19.000 -0.113 0.000 0.810 53 A HN 0.455 nan 8.150 nan 0.000 0.446 54 R N -0.929 119.437 120.500 -0.223 0.000 2.073 54 R HA -0.134 4.206 4.340 0.001 0.000 0.234 54 R C 1.715 177.918 176.300 -0.163 0.000 1.134 54 R CA 1.826 57.790 56.100 -0.227 0.000 0.952 54 R CB -1.061 29.026 30.300 -0.355 0.000 0.850 54 R HN 0.520 nan 8.270 nan 0.000 0.433 55 Y N 0.477 120.676 120.300 -0.168 0.000 2.165 55 Y HA -0.156 4.395 4.550 0.001 0.000 0.286 55 Y C 2.571 178.463 175.900 -0.013 0.000 1.155 55 Y CA 1.576 59.586 58.100 -0.149 0.000 1.164 55 Y CB -0.830 37.508 38.460 -0.205 0.000 0.978 55 Y HN 0.076 nan 8.280 nan 0.000 0.513 56 S N -0.719 115.066 115.700 0.142 0.000 2.356 56 S HA -0.178 4.293 4.470 0.001 0.000 0.223 56 S C 2.277 176.959 174.600 0.137 0.000 1.032 56 S CA 1.342 59.611 58.200 0.115 0.000 1.005 56 S CB -0.889 62.339 63.200 0.047 0.000 0.867 56 S HN 0.317 nan 8.310 nan 0.000 0.449 57 V N 1.837 121.813 119.914 0.105 0.000 2.667 57 V HA -0.110 4.011 4.120 0.001 0.000 0.252 57 V C 2.037 178.257 176.094 0.211 0.000 1.065 57 V CA 1.556 63.944 62.300 0.146 0.000 1.083 57 V CB -0.460 31.424 31.823 0.101 0.000 0.692 57 V HN 0.466 nan 8.190 nan 0.000 0.468 58 E N -0.228 120.070 120.200 0.163 0.000 2.106 58 E HA -0.258 4.093 4.350 0.001 0.000 0.192 58 E C 2.146 178.848 176.600 0.170 0.000 0.984 58 E CA 1.279 57.778 56.400 0.164 0.000 0.806 58 E CB -0.106 29.687 29.700 0.155 0.000 0.750 58 E HN 0.440 nan 8.360 nan 0.000 0.458 59 K N 0.992 121.500 120.400 0.181 0.000 2.057 59 K HA -0.182 4.138 4.320 0.001 0.000 0.207 59 K C 1.734 178.408 176.600 0.123 0.000 1.049 59 K CA 1.102 57.474 56.287 0.143 0.000 0.931 59 K CB -0.440 32.145 32.500 0.142 0.000 0.714 59 K HN 0.071 nan 8.250 nan 0.000 0.440 60 F N 1.509 121.474 119.950 0.025 0.000 2.075 60 F HA -0.226 4.301 4.527 0.001 0.000 0.297 60 F C 1.659 177.442 175.800 -0.027 0.000 1.113 60 F CA 1.872 59.858 58.000 -0.022 0.000 1.218 60 F CB -0.344 38.624 39.000 -0.053 0.000 0.984 60 F HN 0.156 nan 8.300 nan 0.000 0.472 61 N N 0.569 119.390 118.700 0.201 0.000 2.166 61 N HA -0.238 4.503 4.740 0.001 0.000 0.186 61 N C 1.550 177.054 175.510 -0.010 0.000 1.019 61 N CA 1.559 54.676 53.050 0.113 0.000 0.856 61 N CB -0.977 37.625 38.487 0.192 0.000 0.993 61 N HN 0.398 nan 8.380 nan 0.000 0.426 62 N N 0.215 118.918 118.700 0.006 0.000 2.309 62 N HA -0.055 4.686 4.740 0.001 0.000 0.182 62 N C 0.783 176.249 175.510 -0.074 0.000 1.018 62 N CA 0.909 53.949 53.050 -0.017 0.000 0.876 62 N CB 0.020 38.517 38.487 0.018 0.000 0.972 62 N HN 0.137 nan 8.380 nan 0.000 0.434 63 C N -0.223 118.991 119.300 -0.143 0.000 2.906 63 C HA 0.328 4.789 4.460 0.001 0.000 0.274 63 C C 0.604 175.431 174.990 -0.272 0.000 1.257 63 C CA -0.160 58.752 59.018 -0.177 0.000 1.695 63 C CB -1.553 26.097 27.740 -0.150 0.000 1.958 63 C HN 0.537 nan 8.230 nan 0.000 0.619 64 T N -2.489 111.860 114.554 -0.342 0.000 2.888 64 T HA 0.381 4.731 4.350 0.001 0.000 0.288 64 T C -0.408 174.177 174.700 -0.193 0.000 1.063 64 T CA -0.464 61.420 62.100 -0.359 0.000 1.010 64 T CB 1.195 69.649 68.868 -0.690 0.000 1.214 64 T HN 0.109 nan 8.240 nan 0.000 0.533 65 N N 1.014 119.634 118.700 -0.134 0.000 2.598 65 N HA 0.202 4.942 4.740 0.001 0.000 0.309 65 N C -1.055 174.441 175.510 -0.024 0.000 1.645 65 N CA -0.221 52.788 53.050 -0.069 0.000 0.936 65 N CB 0.811 39.262 38.487 -0.060 0.000 1.323 65 N HN 0.695 nan 8.380 nan 0.000 0.497 66 D N 0.918 121.334 120.400 0.025 0.000 2.360 66 D HA 0.043 4.683 4.640 0.001 0.000 0.242 66 D C 1.604 177.934 176.300 0.050 0.000 1.184 66 D CA -0.131 53.944 54.000 0.124 0.000 0.930 66 D CB 1.097 42.119 40.800 0.370 0.000 1.161 66 D HN 0.176 nan 8.370 nan 0.000 0.447 67 M N 0.457 120.049 119.600 -0.014 0.000 2.514 67 M HA 0.227 4.708 4.480 0.001 0.000 0.258 67 M C -0.850 175.209 176.300 -0.402 0.000 1.119 67 M CA 0.662 55.815 55.300 -0.244 0.000 1.111 67 M CB 0.304 32.684 32.600 -0.366 0.000 1.390 67 M HN 0.094 nan 8.290 nan 0.000 0.475 68 F N 1.207 121.208 119.950 0.085 0.000 2.507 68 F HA 0.582 5.110 4.527 0.001 0.000 0.327 68 F C -0.291 175.598 175.800 0.147 0.000 1.068 68 F CA -1.213 56.820 58.000 0.056 0.000 0.965 68 F CB 1.109 40.091 39.000 -0.030 0.000 1.192 68 F HN -0.164 nan 8.300 nan 0.000 0.476 69 L N 2.031 123.439 121.223 0.308 0.000 2.417 69 L HA 0.247 4.588 4.340 0.001 0.000 0.268 69 L C -0.615 176.424 176.870 0.281 0.000 1.158 69 L CA -0.178 54.838 54.840 0.293 0.000 0.819 69 L CB 0.348 42.505 42.059 0.163 0.000 1.112 69 L HN 0.399 nan 8.230 nan 0.000 0.458 70 F N 1.839 121.898 119.950 0.181 0.000 2.408 70 F HA 0.555 5.083 4.527 0.001 0.000 0.325 70 F C 0.294 176.150 175.800 0.092 0.000 1.082 70 F CA -0.538 57.549 58.000 0.145 0.000 1.032 70 F CB 1.365 40.434 39.000 0.114 0.000 1.259 70 F HN 0.296 nan 8.300 nan 0.000 0.503 71 K N 1.271 121.837 120.400 0.277 0.000 2.498 71 K HA 0.220 4.541 4.320 0.001 0.000 0.254 71 K C -1.018 175.760 176.600 0.298 0.000 0.933 71 K CA -0.813 55.577 56.287 0.172 0.000 0.806 71 K CB 1.506 33.936 32.500 -0.117 0.000 1.301 71 K HN 0.663 nan 8.250 nan 0.000 0.432 72 E N 2.686 122.986 120.200 0.167 0.000 2.465 72 E HA -0.028 4.322 4.350 0.001 0.000 0.260 72 E C -0.241 176.500 176.600 0.234 0.000 0.980 72 E CA 0.467 56.945 56.400 0.130 0.000 0.927 72 E CB 1.247 30.969 29.700 0.036 0.000 0.934 72 E HN 0.699 nan 8.360 nan 0.000 0.459 73 S N 3.100 118.863 115.700 0.105 0.000 2.539 73 S HA 0.158 4.629 4.470 0.001 0.000 0.226 73 S C 0.750 175.324 174.600 -0.044 0.000 1.054 73 S CA -0.219 57.969 58.200 -0.020 0.000 0.910 73 S CB 0.451 63.367 63.200 -0.473 0.000 0.818 73 S HN 0.588 nan 8.310 nan 0.000 0.490 74 R N -0.113 120.365 120.500 -0.036 0.000 2.579 74 R HA 0.555 4.896 4.340 0.001 0.000 0.260 74 R C -2.323 173.964 176.300 -0.022 0.000 1.103 74 R CA -0.544 55.536 56.100 -0.033 0.000 0.942 74 R CB 1.239 31.507 30.300 -0.053 0.000 1.251 74 R HN 0.304 nan 8.270 nan 0.000 0.450 75 I N 4.160 124.720 120.570 -0.017 0.000 2.354 75 I HA 0.227 4.397 4.170 0.001 0.000 0.286 75 I C 1.111 177.226 176.117 -0.003 0.000 1.007 75 I CA -0.472 60.821 61.300 -0.012 0.000 1.167 75 I CB 2.082 40.069 38.000 -0.021 0.000 1.320 75 I HN 0.820 nan 8.210 nan 0.000 0.458 76 T N 2.549 117.107 114.554 0.006 0.000 3.031 76 T HA 0.271 4.622 4.350 0.001 0.000 0.254 76 T C 0.928 175.642 174.700 0.023 0.000 1.060 76 T CA 0.285 62.391 62.100 0.010 0.000 1.135 76 T CB 0.199 69.072 68.868 0.007 0.000 0.896 76 T HN 0.435 nan 8.240 nan 0.000 0.472 77 R N 0.137 120.659 120.500 0.037 0.000 2.668 77 R HA 0.762 5.102 4.340 0.001 0.000 0.272 77 R C -1.873 174.467 176.300 0.067 0.000 1.019 77 R CA -0.751 55.381 56.100 0.053 0.000 0.894 77 R CB 2.446 32.784 30.300 0.064 0.000 1.228 77 R HN 0.313 nan 8.270 nan 0.000 0.460 78 A N 2.782 125.648 122.820 0.076 0.000 2.517 78 A HA 0.668 4.988 4.320 0.001 0.000 0.297 78 A C -1.540 176.108 177.584 0.106 0.000 1.050 78 A CA -0.591 51.504 52.037 0.097 0.000 0.694 78 A CB 1.300 20.356 19.000 0.093 0.000 1.277 78 A HN 0.512 nan 8.150 nan 0.000 0.400 79 L N 1.473 122.767 121.223 0.117 0.000 2.354 79 L HA 0.864 5.205 4.340 0.001 0.000 0.264 79 L C -0.683 176.234 176.870 0.078 0.000 1.008 79 L CA -1.180 53.709 54.840 0.082 0.000 0.819 79 L CB 2.168 44.254 42.059 0.044 0.000 1.339 79 L HN 0.565 nan 8.230 nan 0.000 0.420 80 V N 1.877 121.799 119.914 0.013 0.000 2.709 80 V HA 0.506 4.626 4.120 0.001 0.000 0.308 80 V C -1.244 174.791 176.094 -0.098 0.000 1.062 80 V CA -0.183 62.047 62.300 -0.116 0.000 0.901 80 V CB 2.160 33.886 31.823 -0.161 0.000 1.003 80 V HN 0.887 nan 8.190 nan 0.000 0.425 81 Q N 5.128 124.854 119.800 -0.123 0.000 2.356 81 Q HA 0.504 4.845 4.340 0.001 0.000 0.270 81 Q C -1.423 174.567 176.000 -0.016 0.000 1.058 81 Q CA -0.926 54.841 55.803 -0.059 0.000 0.802 81 Q CB 1.970 30.665 28.738 -0.072 0.000 1.303 81 Q HN 0.704 nan 8.270 nan 0.000 0.444 82 I N 4.215 124.805 120.570 0.033 0.000 2.436 82 I HA 0.149 4.320 4.170 0.001 0.000 0.289 82 I C -0.195 175.992 176.117 0.117 0.000 1.083 82 I CA 0.015 61.369 61.300 0.089 0.000 1.372 82 I CB 0.496 38.554 38.000 0.096 0.000 1.408 82 I HN 0.412 nan 8.210 nan 0.000 0.516 83 V N 8.134 128.162 119.914 0.189 0.000 2.595 83 V HA 0.278 4.399 4.120 0.001 0.000 0.269 83 V C 0.204 176.517 176.094 0.364 0.000 0.982 83 V CA -0.711 61.703 62.300 0.190 0.000 0.873 83 V CB 0.320 32.176 31.823 0.056 0.000 1.051 83 V HN 0.790 nan 8.190 nan 0.000 0.466 84 K N 3.781 124.379 120.400 0.331 0.000 3.177 84 K HA -0.190 4.130 4.320 0.001 0.000 0.266 84 K C 0.471 177.382 176.600 0.519 0.000 0.937 84 K CA 1.168 57.715 56.287 0.433 0.000 0.702 84 K CB -1.643 31.091 32.500 0.390 0.000 1.365 84 K HN 1.823 nan 8.250 nan 0.000 0.466 85 G N -1.060 108.032 108.800 0.486 0.000 2.325 85 G HA2 0.087 4.048 3.960 0.001 0.000 0.285 85 G HA3 0.087 4.048 3.960 0.001 0.000 0.285 85 G C -1.512 173.516 174.900 0.212 0.000 1.303 85 G CA -0.884 44.322 45.100 0.177 0.000 0.970 85 G HN 0.077 nan 8.290 nan 0.000 0.490 86 L N 0.900 122.141 121.223 0.029 0.000 2.325 86 L HA 0.566 4.907 4.340 0.001 0.000 0.281 86 L C 0.204 177.058 176.870 -0.027 0.000 1.004 86 L CA -0.743 54.065 54.840 -0.054 0.000 0.823 86 L CB 1.873 43.826 42.059 -0.177 0.000 1.236 86 L HN 0.546 nan 8.230 nan 0.000 0.415 87 K N 3.584 123.979 120.400 -0.008 0.000 2.263 87 K HA 0.379 4.699 4.320 0.001 0.000 0.272 87 K C -1.447 175.056 176.600 -0.161 0.000 1.033 87 K CA -0.537 55.793 56.287 0.071 0.000 0.884 87 K CB 0.856 33.424 32.500 0.114 0.000 1.107 87 K HN 0.318 nan 8.250 nan 0.000 0.460 88 Y N 3.671 124.036 120.300 0.109 0.000 2.313 88 Y HA 0.285 4.836 4.550 0.001 0.000 0.332 88 Y C 0.321 176.223 175.900 0.004 0.000 1.071 88 Y CA -0.522 57.609 58.100 0.052 0.000 1.169 88 Y CB 1.378 39.864 38.460 0.043 0.000 1.192 88 Y HN 0.326 nan 8.280 nan 0.000 0.487 89 M N 5.644 125.323 119.600 0.131 0.000 2.114 89 M HA 0.494 4.975 4.480 0.001 0.000 0.332 89 M C -1.375 174.944 176.300 0.031 0.000 1.014 89 M CA -0.150 55.173 55.300 0.040 0.000 0.956 89 M CB 1.051 33.749 32.600 0.165 0.000 1.551 89 M HN 0.417 nan 8.290 nan 0.000 0.427 90 L N 2.124 123.250 121.223 -0.162 0.000 2.381 90 L HA 0.572 4.913 4.340 0.001 0.000 0.268 90 L C -0.366 176.479 176.870 -0.041 0.000 0.997 90 L CA -0.661 54.143 54.840 -0.060 0.000 0.818 90 L CB 2.349 44.369 42.059 -0.064 0.000 1.310 90 L HN 0.657 nan 8.230 nan 0.000 0.416 91 E N 2.516 122.757 120.200 0.070 0.000 2.092 91 E HA 0.482 4.832 4.350 0.001 0.000 0.271 91 E C -1.714 174.908 176.600 0.038 0.000 0.919 91 E CA -0.381 56.078 56.400 0.100 0.000 0.760 91 E CB 2.101 31.873 29.700 0.120 0.000 1.106 91 E HN 0.360 nan 8.360 nan 0.000 0.408 92 V N 4.261 124.188 119.914 0.022 0.000 2.638 92 V HA 0.360 4.480 4.120 0.001 0.000 0.306 92 V C -1.127 174.963 176.094 -0.006 0.000 1.052 92 V CA -0.592 61.706 62.300 -0.003 0.000 0.885 92 V CB 2.031 33.841 31.823 -0.022 0.000 0.999 92 V HN 0.719 nan 8.190 nan 0.000 0.424 93 E N 5.814 126.003 120.200 -0.018 0.000 2.249 93 E HA 0.580 4.931 4.350 0.001 0.000 0.280 93 E C -0.533 176.047 176.600 -0.034 0.000 1.016 93 E CA -0.410 55.971 56.400 -0.032 0.000 0.830 93 E CB 1.924 31.593 29.700 -0.051 0.000 1.081 93 E HN 0.743 nan 8.360 nan 0.000 0.395 94 I N -1.439 119.109 120.570 -0.036 0.000 2.646 94 I HA 0.839 5.009 4.170 0.001 0.000 0.299 94 I C -0.104 176.076 176.117 0.105 0.000 1.036 94 I CA -0.864 60.452 61.300 0.026 0.000 1.074 94 I CB 2.229 40.183 38.000 -0.077 0.000 1.258 94 I HN 0.482 nan 8.210 nan 0.000 0.430 95 G N 3.291 112.214 108.800 0.205 0.000 2.620 95 G HA2 0.475 4.436 3.960 0.001 0.000 0.301 95 G HA3 0.475 4.436 3.960 0.001 0.000 0.301 95 G C -1.500 173.360 174.900 -0.068 0.000 1.347 95 G CA -1.099 44.039 45.100 0.063 0.000 0.971 95 G HN 0.854 nan 8.290 nan 0.000 0.488 96 R N 0.302 120.425 120.500 -0.628 0.000 2.489 96 R HA 0.378 4.719 4.340 0.001 0.000 0.287 96 R C 0.828 176.925 176.300 -0.339 0.000 1.053 96 R CA 0.227 55.700 56.100 -1.045 0.000 1.036 96 R CB 0.345 30.075 30.300 -0.950 0.000 0.966 96 R HN 0.651 nan 8.270 nan 0.000 0.432 97 T N -0.411 113.948 114.554 -0.325 0.000 2.884 97 T HA 0.154 4.504 4.350 0.001 0.000 0.277 97 T C 1.138 175.623 174.700 -0.357 0.000 0.976 97 T CA -0.248 61.689 62.100 -0.273 0.000 0.956 97 T CB 1.534 70.238 68.868 -0.272 0.000 1.113 97 T HN 0.640 nan 8.240 nan 0.000 0.554 98 T N -2.423 111.956 114.554 -0.290 0.000 3.144 98 T HA 0.217 4.567 4.350 0.001 0.000 0.249 98 T C 0.521 175.226 174.700 0.008 0.000 1.089 98 T CA -0.526 61.387 62.100 -0.312 0.000 0.989 98 T CB -1.114 67.636 68.868 -0.197 0.000 0.992 98 T HN 0.582 nan 8.240 nan 0.000 0.540 99 c N 2.938 121.589 118.600 0.084 0.000 2.347 99 c HA 0.454 5.024 4.570 0.001 0.000 0.353 99 c C 0.812 175.083 174.090 0.301 0.000 1.273 99 c CA -1.194 55.229 56.329 0.156 0.000 1.861 99 c CB -0.035 42.506 42.510 0.051 0.000 2.420 99 c HN 0.496 nan 8.230 nan 0.000 0.542 100 K N 2.452 122.976 120.400 0.207 0.000 2.326 100 K HA 0.136 4.457 4.320 0.001 0.000 0.275 100 K C 0.310 176.910 176.600 -0.000 0.000 1.018 100 K CA 0.014 56.312 56.287 0.017 0.000 0.962 100 K CB 0.720 33.164 32.500 -0.094 0.000 0.953 100 K HN 0.606 nan 8.250 nan 0.000 0.475 101 K N 1.538 121.914 120.400 -0.040 0.000 2.276 101 K HA -0.068 4.253 4.320 0.001 0.000 0.259 101 K C -0.214 176.335 176.600 -0.085 0.000 1.001 101 K CA 0.493 56.761 56.287 -0.032 0.000 0.927 101 K CB 0.190 32.678 32.500 -0.019 0.000 0.969 101 K HN 0.663 nan 8.250 nan 0.000 0.490 102 N N 1.030 119.657 118.700 -0.121 0.000 2.741 102 N HA -0.212 4.529 4.740 0.001 0.000 0.250 102 N C -0.548 174.817 175.510 -0.242 0.000 1.115 102 N CA 0.675 53.605 53.050 -0.200 0.000 0.724 102 N CB -0.570 37.838 38.487 -0.132 0.000 1.090 102 N HN 0.585 nan 8.380 nan 0.000 0.558 103 Q N -0.584 119.097 119.800 -0.197 0.000 2.139 103 Q HA 0.101 4.441 4.340 0.001 0.000 0.219 103 Q C -0.563 175.445 176.000 0.014 0.000 0.805 103 Q CA -0.336 55.420 55.803 -0.078 0.000 1.024 103 Q CB 0.486 29.220 28.738 -0.006 0.000 1.163 103 Q HN 0.458 nan 8.270 nan 0.000 0.485 104 H N -0.411 118.666 119.070 0.012 0.000 2.826 104 H HA -0.163 4.394 4.556 0.001 0.000 0.306 104 H C -0.564 174.771 175.328 0.012 0.000 1.235 104 H CA 0.565 56.621 56.048 0.013 0.000 1.150 104 H CB -2.195 27.573 29.762 0.010 0.000 1.409 104 H HN 0.285 nan 8.280 nan 0.000 0.420 105 L N 1.583 122.846 121.223 0.065 0.000 2.312 105 L HA 0.315 4.656 4.340 0.001 0.000 0.281 105 L C 1.317 178.206 176.870 0.032 0.000 1.070 105 L CA -0.554 54.314 54.840 0.046 0.000 0.805 105 L CB 1.116 43.193 42.059 0.030 0.000 1.174 105 L HN 0.168 nan 8.230 nan 0.000 0.434 106 R N 3.520 124.031 120.500 0.019 0.000 2.265 106 R HA 0.282 4.622 4.340 0.001 0.000 0.314 106 R C 0.459 176.745 176.300 -0.024 0.000 1.053 106 R CA -0.676 55.425 56.100 0.002 0.000 0.931 106 R CB 0.919 31.218 30.300 -0.002 0.000 1.024 106 R HN 0.654 nan 8.270 nan 0.000 0.457 107 L N 1.521 122.726 121.223 -0.031 0.000 2.131 107 L HA -0.197 4.143 4.340 0.001 0.000 0.210 107 L C 1.276 178.089 176.870 -0.095 0.000 1.092 107 L CA 1.221 56.023 54.840 -0.062 0.000 0.759 107 L CB -0.302 41.728 42.059 -0.048 0.000 0.903 107 L HN 0.715 nan 8.230 nan 0.000 0.435 108 D N 0.083 120.437 120.400 -0.078 0.000 2.228 108 D HA -0.183 4.458 4.640 0.001 0.000 0.203 108 D C 1.246 177.495 176.300 -0.084 0.000 0.988 108 D CA 1.220 55.171 54.000 -0.082 0.000 0.864 108 D CB -0.104 40.657 40.800 -0.065 0.000 0.928 108 D HN 0.354 nan 8.370 nan 0.000 0.469 109 D N -0.611 119.744 120.400 -0.075 0.000 2.363 109 D HA 0.054 4.694 4.640 0.001 0.000 0.214 109 D C -0.111 176.133 176.300 -0.093 0.000 1.093 109 D CA -0.055 53.902 54.000 -0.071 0.000 0.837 109 D CB 0.175 40.949 40.800 -0.045 0.000 0.948 109 D HN 0.114 nan 8.370 nan 0.000 0.507 110 c N 1.872 120.392 118.600 -0.134 0.000 2.330 110 c HA 0.357 4.927 4.570 0.001 0.000 0.344 110 c C 0.476 174.388 174.090 -0.296 0.000 1.273 110 c CA -0.979 55.242 56.329 -0.180 0.000 1.879 110 c CB 1.024 43.431 42.510 -0.172 0.000 2.376 110 c HN 0.161 nan 8.230 nan 0.000 0.534 111 D N 0.875 121.116 120.400 -0.266 0.000 2.268 111 D HA 0.449 5.090 4.640 0.001 0.000 0.249 111 D C -0.323 175.762 176.300 -0.358 0.000 1.008 111 D CA -0.189 53.627 54.000 -0.306 0.000 0.939 111 D CB 0.960 41.679 40.800 -0.136 0.000 1.170 111 D HN 0.288 nan 8.370 nan 0.000 0.468 112 F N 0.690 120.579 119.950 -0.102 0.000 2.450 112 F HA 0.057 4.584 4.527 0.001 0.000 0.339 112 F C 1.575 177.277 175.800 -0.162 0.000 1.146 112 F CA -0.325 57.590 58.000 -0.141 0.000 1.267 112 F CB 0.347 39.277 39.000 -0.116 0.000 1.178 112 F HN -0.104 nan 8.300 nan 0.000 0.585 113 Q N 1.268 121.057 119.800 -0.018 0.000 2.283 113 Q HA -0.018 4.323 4.340 0.001 0.000 0.301 113 Q C 0.883 176.855 176.000 -0.046 0.000 1.063 113 Q CA 0.598 56.326 55.803 -0.125 0.000 0.952 113 Q CB 0.701 29.309 28.738 -0.216 0.000 1.166 113 Q HN 0.793 nan 8.270 nan 0.000 0.381 114 T N 0.995 115.518 114.554 -0.051 0.000 2.925 114 T HA -0.043 4.307 4.350 0.001 0.000 0.245 114 T C 0.794 175.496 174.700 0.004 0.000 1.025 114 T CA -0.157 61.935 62.100 -0.012 0.000 1.149 114 T CB 0.015 68.876 68.868 -0.013 0.000 0.866 114 T HN 0.501 nan 8.240 nan 0.000 0.437 115 N N 2.283 120.973 118.700 -0.017 0.000 2.236 115 N HA -0.146 4.595 4.740 0.001 0.000 0.274 115 N C 0.923 176.454 175.510 0.035 0.000 1.339 115 N CA 0.444 53.499 53.050 0.007 0.000 0.845 115 N CB 0.031 38.501 38.487 -0.028 0.000 1.091 115 N HN 0.441 nan 8.380 nan 0.000 0.489 116 H N 2.574 121.640 119.070 -0.005 0.000 2.421 116 H HA -0.113 4.443 4.556 0.001 0.000 0.298 116 H C 1.087 176.434 175.328 0.031 0.000 1.087 116 H CA 1.621 57.677 56.048 0.014 0.000 1.330 116 H CB 0.418 30.194 29.762 0.023 0.000 1.388 116 H HN 0.539 nan 8.280 nan 0.000 0.526 117 T N 0.016 114.571 114.554 0.000 0.000 3.072 117 T HA 0.027 4.377 4.350 0.001 0.000 0.266 117 T C 1.876 176.543 174.700 -0.057 0.000 1.127 117 T CA 0.432 62.509 62.100 -0.037 0.000 1.107 117 T CB -0.025 68.856 68.868 0.022 0.000 0.910 117 T HN 0.293 nan 8.240 nan 0.000 0.513 118 L N -0.455 120.727 121.223 -0.069 0.000 2.701 118 L HA 0.351 4.691 4.340 0.001 0.000 0.238 118 L C 0.891 177.687 176.870 -0.123 0.000 1.106 118 L CA -0.149 54.639 54.840 -0.087 0.000 0.898 118 L CB 0.179 42.158 42.059 -0.132 0.000 1.188 118 L HN -0.119 nan 8.230 nan 0.000 0.508 119 K N 2.405 122.735 120.400 -0.118 0.000 2.436 119 K HA 0.045 4.366 4.320 0.001 0.000 0.282 119 K C -0.218 176.352 176.600 -0.049 0.000 1.044 119 K CA 0.581 56.808 56.287 -0.100 0.000 1.028 119 K CB 0.493 32.942 32.500 -0.084 0.000 0.919 119 K HN 0.082 nan 8.250 nan 0.000 0.474 120 Q N 2.310 122.089 119.800 -0.036 0.000 2.271 120 Q HA 0.248 4.589 4.340 0.001 0.000 0.268 120 Q C -1.590 174.486 176.000 0.127 0.000 1.021 120 Q CA -0.519 55.333 55.803 0.082 0.000 0.802 120 Q CB 1.984 30.775 28.738 0.089 0.000 1.282 120 Q HN 0.448 nan 8.270 nan 0.000 0.431 121 T N 3.594 118.261 114.554 0.188 0.000 2.863 121 T HA 0.661 5.012 4.350 0.001 0.000 0.285 121 T C -1.070 173.750 174.700 0.199 0.000 1.009 121 T CA -0.477 61.704 62.100 0.135 0.000 0.989 121 T CB 0.912 69.786 68.868 0.009 0.000 1.004 121 T HN 0.454 nan 8.240 nan 0.000 0.455 122 L N 1.623 122.908 121.223 0.104 0.000 2.354 122 L HA 0.582 4.922 4.340 0.001 0.000 0.269 122 L C 0.073 176.958 176.870 0.025 0.000 1.005 122 L CA -0.559 54.316 54.840 0.058 0.000 0.819 122 L CB 2.282 44.308 42.059 -0.056 0.000 1.311 122 L HN 0.557 nan 8.230 nan 0.000 0.423 123 S N 0.596 116.343 115.700 0.078 0.000 2.438 123 S HA 0.547 5.018 4.470 0.001 0.000 0.293 123 S C -0.687 173.975 174.600 0.103 0.000 1.141 123 S CA -0.564 57.686 58.200 0.084 0.000 1.080 123 S CB 0.520 63.792 63.200 0.120 0.000 0.978 123 S HN 0.560 nan 8.310 nan 0.000 0.479 124 c N 3.022 121.664 118.600 0.070 0.000 2.529 124 c HA 0.617 5.187 4.570 0.001 0.000 0.329 124 c C -0.475 173.701 174.090 0.144 0.000 1.194 124 c CA -1.003 55.383 56.329 0.095 0.000 1.779 124 c CB 0.512 43.042 42.510 0.033 0.000 2.322 124 c HN 0.881 nan 8.230 nan 0.000 0.500 125 Y N 1.962 122.292 120.300 0.051 0.000 2.352 125 Y HA 0.650 5.200 4.550 0.001 0.000 0.339 125 Y C 0.120 176.058 175.900 0.063 0.000 0.992 125 Y CA -0.057 58.071 58.100 0.048 0.000 1.100 125 Y CB 1.297 39.779 38.460 0.038 0.000 1.192 125 Y HN 0.830 nan 8.280 nan 0.000 0.458 126 S N 3.999 119.279 115.700 -0.700 0.000 2.570 126 S HA 0.667 5.138 4.470 0.001 0.000 0.286 126 S C -1.476 172.758 174.600 -0.610 0.000 1.099 126 S CA -1.036 56.878 58.200 -0.476 0.000 0.913 126 S CB 2.180 65.288 63.200 -0.153 0.000 1.085 126 S HN 0.729 nan 8.310 nan 0.000 0.480 127 E N 0.731 120.784 120.200 -0.244 0.000 2.210 127 E HA 0.649 4.999 4.350 0.001 0.000 0.266 127 E C -1.515 175.126 176.600 0.069 0.000 0.883 127 E CA -0.968 55.393 56.400 -0.064 0.000 0.761 127 E CB 2.205 31.915 29.700 0.017 0.000 1.156 127 E HN 0.476 nan 8.360 nan 0.000 0.412 128 V N 3.039 123.055 119.914 0.170 0.000 2.525 128 V HA 0.287 4.408 4.120 0.001 0.000 0.299 128 V C -1.345 174.972 176.094 0.371 0.000 1.034 128 V CA -0.910 61.544 62.300 0.257 0.000 0.863 128 V CB 1.253 33.240 31.823 0.273 0.000 0.999 128 V HN 0.682 nan 8.190 nan 0.000 0.423 129 W N 6.157 127.524 121.300 0.111 0.000 2.376 129 W HA 0.750 5.411 4.660 0.001 0.000 0.312 129 W C -1.074 175.500 176.519 0.091 0.000 1.060 129 W CA -0.863 56.532 57.345 0.083 0.000 1.221 129 W CB 1.524 31.014 29.460 0.051 0.000 1.281 129 W HN 0.358 nan 8.180 nan 0.000 0.456 130 V N 7.328 127.121 119.914 -0.201 0.000 2.487 130 V HA 0.408 4.529 4.120 0.001 0.000 0.298 130 V C -0.629 175.109 176.094 -0.594 0.000 1.028 130 V CA -1.105 61.038 62.300 -0.262 0.000 0.860 130 V CB 1.519 33.405 31.823 0.106 0.000 0.991 130 V HN 0.243 nan 8.190 nan 0.000 0.427 131 V N 6.872 126.346 119.914 -0.732 0.000 2.250 131 V HA 0.252 4.373 4.120 0.001 0.000 0.268 131 V C -1.804 173.837 176.094 -0.755 0.000 1.043 131 V CA -1.268 60.418 62.300 -1.023 0.000 0.814 131 V CB 1.189 32.295 31.823 -1.195 0.000 1.072 131 V HN 0.700 nan 8.190 nan 0.000 0.451 132 P HA -0.111 nan 4.420 nan 0.000 0.218 132 P C 1.383 178.668 177.300 -0.025 0.000 1.149 132 P CA 1.250 64.278 63.100 -0.120 0.000 0.817 132 P CB 0.080 31.827 31.700 0.077 0.000 0.785 133 W N -1.167 120.128 121.300 -0.008 0.000 2.699 133 W HA 0.156 4.817 4.660 0.001 0.000 0.249 133 W C 0.914 177.428 176.519 -0.008 0.000 1.280 133 W CA 0.335 57.679 57.345 -0.003 0.000 1.345 133 W CB -1.328 28.131 29.460 -0.002 0.000 1.128 133 W HN -0.193 nan 8.180 nan 0.000 0.642 134 L N 1.267 122.315 121.223 -0.293 0.000 2.857 134 L HA 0.235 4.576 4.340 0.001 0.000 0.249 134 L C 0.529 177.332 176.870 -0.112 0.000 1.172 134 L CA -0.319 54.413 54.840 -0.179 0.000 0.980 134 L CB -0.649 41.238 42.059 -0.287 0.000 1.299 134 L HN -0.077 nan 8.230 nan 0.000 0.535 135 Q N -0.187 119.562 119.800 -0.085 0.000 2.434 135 Q HA -0.262 4.078 4.340 0.001 0.000 0.299 135 Q C -0.113 175.878 176.000 -0.015 0.000 1.286 135 Q CA 0.885 56.676 55.803 -0.019 0.000 0.872 135 Q CB -1.719 27.030 28.738 0.018 0.000 1.193 135 Q HN 0.588 nan 8.270 nan 0.000 0.466 136 H N -0.541 118.394 119.070 -0.226 0.000 2.637 136 H HA 0.699 5.256 4.556 0.001 0.000 0.363 136 H C -0.792 174.363 175.328 -0.288 0.000 1.131 136 H CA -1.054 54.806 56.048 -0.314 0.000 1.183 136 H CB 0.878 30.398 29.762 -0.404 0.000 1.637 136 H HN 0.123 nan 8.280 nan 0.000 0.531 137 F N 0.809 120.193 119.950 -0.944 0.000 2.626 137 F HA 0.711 5.238 4.527 0.001 0.000 0.311 137 F C -1.438 173.865 175.800 -0.828 0.000 1.088 137 F CA -0.882 56.619 58.000 -0.832 0.000 0.949 137 F CB 1.765 40.165 39.000 -1.000 0.000 1.322 137 F HN 0.529 nan 8.300 nan 0.000 0.461 138 E N 0.713 120.754 120.200 -0.265 0.000 2.392 138 E HA 0.569 4.919 4.350 0.001 0.000 0.279 138 E C -1.837 174.828 176.600 0.107 0.000 0.964 138 E CA -1.095 55.247 56.400 -0.097 0.000 0.777 138 E CB 3.239 33.026 29.700 0.144 0.000 1.249 138 E HN 0.573 nan 8.360 nan 0.000 0.449 139 V N 3.616 123.589 119.914 0.098 0.000 2.260 139 V HA 0.183 4.304 4.120 0.001 0.000 0.263 139 V C -1.711 174.436 176.094 0.089 0.000 1.036 139 V CA -0.970 61.401 62.300 0.119 0.000 0.874 139 V CB 0.616 32.517 31.823 0.131 0.000 1.116 139 V HN 0.585 nan 8.190 nan 0.000 0.454 140 P HA 0.015 nan 4.420 nan 0.000 0.223 140 P C 0.321 177.656 177.300 0.060 0.000 1.151 140 P CA 0.839 63.977 63.100 0.063 0.000 0.787 140 P CB 0.774 32.502 31.700 0.046 0.000 0.788 141 V N 1.147 121.101 119.914 0.068 0.000 2.638 141 V HA 0.452 4.572 4.120 0.001 0.000 0.306 141 V C -0.693 175.443 176.094 0.070 0.000 1.052 141 V CA -0.731 61.619 62.300 0.083 0.000 0.885 141 V CB 2.312 34.211 31.823 0.127 0.000 0.999 141 V HN -0.137 nan 8.190 nan 0.000 0.424 142 L N 5.902 127.184 121.223 0.098 0.000 2.528 142 L HA 0.682 5.023 4.340 0.001 0.000 0.267 142 L C -0.818 176.140 176.870 0.146 0.000 0.961 142 L CA -0.174 54.731 54.840 0.109 0.000 0.866 142 L CB 1.824 43.953 42.059 0.116 0.000 1.248 142 L HN 0.674 nan 8.230 nan 0.000 0.404 143 R N 4.518 125.126 120.500 0.180 0.000 2.513 143 R HA 0.819 5.159 4.340 0.001 0.000 0.301 143 R C -1.427 174.985 176.300 0.188 0.000 0.968 143 R CA -0.601 55.609 56.100 0.183 0.000 0.872 143 R CB 1.808 32.223 30.300 0.192 0.000 1.177 143 R HN 0.598 nan 8.270 nan 0.000 0.444 144 c N 1.123 119.840 118.600 0.195 0.000 2.712 144 c HA 0.479 5.049 4.570 0.001 0.000 0.308 144 c C -0.823 173.411 174.090 0.241 0.000 1.201 144 c CA -0.889 55.558 56.329 0.196 0.000 1.554 144 c CB 1.404 44.034 42.510 0.200 0.000 2.117 144 c HN 0.899 nan 8.230 nan 0.000 0.480 145 H N 1.177 120.316 119.070 0.115 0.000 2.744 145 H HA 0.410 4.966 4.556 0.001 0.000 0.339 145 H C -0.815 174.616 175.328 0.171 0.000 1.004 145 H CA -0.132 55.992 56.048 0.126 0.000 1.257 145 H CB 0.774 30.585 29.762 0.082 0.000 1.552 145 H HN 0.835 nan 8.280 nan 0.000 0.522 146 H N 4.687 123.578 119.070 -0.300 0.000 2.556 146 H HA 0.133 4.689 4.556 0.001 0.000 0.310 146 H C -0.735 174.289 175.328 -0.508 0.000 1.057 146 H CA -0.758 55.136 56.048 -0.258 0.000 1.264 146 H CB 0.419 30.175 29.762 -0.009 0.000 1.404 146 H HN 0.803 nan 8.280 nan 0.000 0.462 147 H N 4.331 122.848 119.070 -0.922 0.000 2.803 147 H HA 0.052 4.609 4.556 0.001 0.000 0.330 147 H C -0.043 174.994 175.328 -0.484 0.000 1.057 147 H CA 0.140 55.787 56.048 -0.670 0.000 1.458 147 H CB 0.149 29.708 29.762 -0.338 0.000 1.470 147 H HN 0.702 nan 8.280 nan 0.000 0.560 148 H N 3.720 122.341 119.070 -0.750 0.000 2.972 148 H HA -0.055 4.502 4.556 0.001 0.000 0.343 148 H C 0.438 175.629 175.328 -0.228 0.000 1.054 148 H CA 0.133 55.952 56.048 -0.382 0.000 1.412 148 H CB 0.509 29.952 29.762 -0.533 0.000 1.385 148 H HN 0.763 nan 8.280 nan 0.000 0.600 149 H N 3.646 122.745 119.070 0.048 0.000 2.842 149 H HA 0.007 4.564 4.556 0.001 0.000 0.312 149 H C 0.405 175.831 175.328 0.163 0.000 1.137 149 H CA -0.142 55.961 56.048 0.091 0.000 1.176 149 H CB -0.421 29.412 29.762 0.118 0.000 1.361 149 H HN 0.642 nan 8.280 nan 0.000 0.557 150 H N 0.000 119.151 119.070 0.135 0.000 2.539 150 H HA 0.000 4.557 4.556 0.001 0.000 0.296 150 H CA 0.000 56.110 56.048 0.103 0.000 1.023 150 H CB 0.000 29.813 29.762 0.085 0.000 1.292 150 H HN 0.000 nan 8.280 nan 0.000 0.496