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 3hup_1_A DATA FIRST_RESID 79 DATA SEQUENCE DSHVSScSED WVGYQRKcYF ISTVKRSWTS AQNAcSEHGA TLAVIDSEKD DATA SEQUENCE MNFLKRYAGR EEHWVGLKKE PGHPWKWSNG KEFNNWFNVT GSDKcVFLKN DATA SEQUENCE TEVSSMEcEK NLYWIcNKPY K 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 79 D HA 0.000 nan 4.640 nan 0.000 0.175 79 D C 0.000 176.333 176.300 0.054 0.000 2.045 79 D CA 0.000 54.023 54.000 0.039 0.000 0.868 79 D CB 0.000 40.822 40.800 0.036 0.000 0.688 80 S N 2.321 118.057 115.700 0.059 0.000 2.605 80 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 80 S C 0.871 175.502 174.600 0.052 0.000 0.958 80 S CA -0.395 57.831 58.200 0.043 0.000 0.919 80 S CB -0.303 62.912 63.200 0.025 0.000 0.780 80 S HN 0.599 nan 8.310 nan 0.000 0.507 81 H N 1.751 120.822 119.070 0.003 0.000 2.929 81 H HA 0.328 4.884 4.556 -0.000 0.000 0.317 81 H C -1.064 174.269 175.328 0.009 0.000 1.031 81 H CA 0.403 56.454 56.048 0.005 0.000 1.466 81 H CB 0.729 30.495 29.762 0.006 0.000 1.482 81 H HN 0.093 nan 8.280 nan 0.000 0.561 82 V N 4.883 124.481 119.914 -0.526 0.000 2.409 82 V HA 0.050 4.170 4.120 -0.000 0.000 0.291 82 V C 0.492 176.298 176.094 -0.480 0.000 1.020 82 V CA -0.858 61.241 62.300 -0.335 0.000 0.848 82 V CB 1.401 33.125 31.823 -0.164 0.000 0.990 82 V HN 0.787 nan 8.190 nan 0.000 0.430 83 S N 3.848 119.505 115.700 -0.071 0.000 2.465 83 S HA 0.498 4.968 4.470 -0.000 0.000 0.280 83 S C -0.026 174.592 174.600 0.029 0.000 1.232 83 S CA 0.291 58.599 58.200 0.179 0.000 1.066 83 S CB 0.163 63.591 63.200 0.380 0.000 0.929 83 S HN 1.180 nan 8.310 nan 0.000 0.494 84 S N 4.117 119.731 115.700 -0.143 0.000 2.558 84 S HA 0.391 4.860 4.470 -0.000 0.000 0.277 84 S C -0.434 173.922 174.600 -0.408 0.000 1.143 84 S CA -0.815 57.199 58.200 -0.310 0.000 0.865 84 S CB 0.117 63.219 63.200 -0.163 0.000 1.102 84 S HN 0.817 nan 8.310 nan 0.000 0.454 85 c N 2.716 121.041 118.600 -0.459 0.000 2.705 85 c HA 0.612 5.182 4.570 -0.000 0.000 0.382 85 c C 1.479 175.503 174.090 -0.111 0.000 1.322 85 c CA -0.388 55.770 56.329 -0.285 0.000 2.290 85 c CB 0.271 42.712 42.510 -0.114 0.000 2.650 85 c HN 0.900 nan 8.230 nan 0.000 0.695 86 S N 0.148 115.795 115.700 -0.089 0.000 2.634 86 S HA 0.200 4.670 4.470 -0.000 0.000 0.261 86 S C -0.068 174.622 174.600 0.151 0.000 1.271 86 S CA -0.405 57.788 58.200 -0.011 0.000 0.985 86 S CB 0.374 63.523 63.200 -0.085 0.000 0.968 86 S HN 0.812 nan 8.310 nan 0.000 0.568 87 E N 1.102 121.383 120.200 0.136 0.000 2.765 87 E HA -0.114 4.236 4.350 -0.000 0.000 0.256 87 E C -0.213 176.563 176.600 0.294 0.000 0.935 87 E CA 0.766 57.266 56.400 0.165 0.000 0.954 87 E CB -0.246 29.522 29.700 0.114 0.000 0.908 87 E HN 0.537 nan 8.360 nan 0.000 0.500 88 D N 1.792 122.331 120.400 0.232 0.000 3.028 88 D HA -0.205 4.435 4.640 -0.000 0.000 0.207 88 D C -1.063 175.365 176.300 0.214 0.000 1.100 88 D CA 1.154 55.277 54.000 0.206 0.000 0.995 88 D CB -1.420 39.501 40.800 0.202 0.000 1.108 88 D HN 0.426 nan 8.370 nan 0.000 0.421 89 W N -0.082 121.315 121.300 0.162 0.000 2.647 89 W HA 0.619 5.278 4.660 -0.001 0.000 0.353 89 W C 0.137 176.726 176.519 0.116 0.000 1.080 89 W CA -0.656 56.803 57.345 0.191 0.000 1.208 89 W CB 1.176 30.725 29.460 0.149 0.000 1.396 89 W HN -0.309 nan 8.180 nan 0.000 0.573 90 V N 2.114 122.242 119.914 0.356 0.000 2.448 90 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 90 V C 0.263 176.496 176.094 0.232 0.000 1.025 90 V CA -0.947 61.465 62.300 0.186 0.000 0.859 90 V CB 1.129 32.950 31.823 -0.003 0.000 0.988 90 V HN 0.660 nan 8.190 nan 0.000 0.431 91 G N 3.226 112.102 108.800 0.126 0.000 2.322 91 G HA2 0.564 4.524 3.960 -0.000 0.000 0.309 91 G HA3 0.564 4.524 3.960 -0.000 0.000 0.309 91 G C -1.574 173.419 174.900 0.155 0.000 1.121 91 G CA -0.240 44.944 45.100 0.141 0.000 0.886 91 G HN 0.630 nan 8.290 nan 0.000 0.447 92 Y N 1.561 121.865 120.300 0.007 0.000 2.390 92 Y HA 0.266 4.816 4.550 -0.001 0.000 0.324 92 Y C 0.197 176.067 175.900 -0.049 0.000 1.151 92 Y CA -0.747 57.227 58.100 -0.211 0.000 1.053 92 Y CB 1.589 39.501 38.460 -0.913 0.000 1.277 92 Y HN 0.633 nan 8.280 nan 0.000 0.432 93 Q N 6.008 125.445 119.800 -0.605 0.000 2.451 93 Q HA -0.284 4.056 4.340 -0.000 0.000 0.305 93 Q C 0.219 176.077 176.000 -0.237 0.000 1.345 93 Q CA 1.448 56.956 55.803 -0.492 0.000 0.854 93 Q CB -0.925 27.443 28.738 -0.616 0.000 1.162 93 Q HN 1.011 nan 8.270 nan 0.000 0.440 94 R N -2.162 118.215 120.500 -0.205 0.000 3.953 94 R HA -0.198 4.142 4.340 -0.000 0.000 0.340 94 R C -0.156 175.977 176.300 -0.277 0.000 1.195 94 R CA 1.640 57.444 56.100 -0.492 0.000 0.929 94 R CB -0.972 29.059 30.300 -0.449 0.000 1.402 94 R HN 0.329 nan 8.270 nan 0.000 0.540 95 K N 0.057 120.505 120.400 0.079 0.000 2.328 95 K HA 0.542 4.862 4.320 -0.000 0.000 0.246 95 K C -0.492 176.290 176.600 0.304 0.000 0.955 95 K CA -0.722 55.641 56.287 0.127 0.000 0.817 95 K CB 2.418 34.847 32.500 -0.119 0.000 1.208 95 K HN -0.014 nan 8.250 nan 0.000 0.432 96 c N 1.901 120.618 118.600 0.196 0.000 2.351 96 c HA 0.520 5.090 4.570 -0.000 0.000 0.326 96 c C -0.821 173.507 174.090 0.397 0.000 1.272 96 c CA -0.893 55.620 56.329 0.308 0.000 1.650 96 c CB -0.628 41.986 42.510 0.172 0.000 2.257 96 c HN 0.633 nan 8.230 nan 0.000 0.505 97 Y N 1.254 121.872 120.300 0.529 0.000 2.468 97 Y HA 0.673 5.223 4.550 -0.000 0.000 0.342 97 Y C -0.289 175.759 175.900 0.246 0.000 1.021 97 Y CA -0.830 57.530 58.100 0.434 0.000 1.079 97 Y CB 1.350 39.934 38.460 0.207 0.000 1.226 97 Y HN 0.666 nan 8.280 nan 0.000 0.460 98 F N 3.970 123.882 119.950 -0.063 0.000 2.561 98 F HA 0.630 5.156 4.527 -0.000 0.000 0.313 98 F C -1.594 174.112 175.800 -0.157 0.000 1.126 98 F CA -1.133 56.534 58.000 -0.554 0.000 0.918 98 F CB 1.012 39.036 39.000 -1.627 0.000 1.199 98 F HN 0.454 nan 8.300 nan 0.000 0.444 99 I N 5.644 125.626 120.570 -0.980 0.000 2.404 99 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 99 I C -0.217 175.182 176.117 -1.198 0.000 0.992 99 I CA -0.420 60.365 61.300 -0.857 0.000 1.149 99 I CB 1.417 38.858 38.000 -0.932 0.000 1.315 99 I HN 0.772 nan 8.210 nan 0.000 0.446 100 S N 3.385 118.530 115.700 -0.925 0.000 2.593 100 S HA 0.159 4.629 4.470 -0.000 0.000 0.269 100 S C 0.827 175.072 174.600 -0.592 0.000 1.334 100 S CA 0.192 57.822 58.200 -0.950 0.000 1.015 100 S CB 1.325 63.294 63.200 -2.053 0.000 0.912 100 S HN 0.763 nan 8.310 nan 0.000 0.541 101 T N -1.887 112.454 114.554 -0.355 0.000 3.054 101 T HA 0.377 4.727 4.350 -0.000 0.000 0.255 101 T C 0.407 175.154 174.700 0.078 0.000 1.035 101 T CA 0.223 62.215 62.100 -0.181 0.000 0.941 101 T CB -0.818 67.974 68.868 -0.126 0.000 1.026 101 T HN 1.198 nan 8.240 nan 0.000 0.533 102 V N -2.233 117.728 119.914 0.079 0.000 3.078 102 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 102 V C -1.315 174.812 176.094 0.054 0.000 1.138 102 V CA -1.672 60.705 62.300 0.129 0.000 1.007 102 V CB 2.150 34.066 31.823 0.155 0.000 1.045 102 V HN 0.074 nan 8.190 nan 0.000 0.432 103 K N 2.648 122.971 120.400 -0.128 0.000 2.183 103 K HA 0.749 5.069 4.320 -0.000 0.000 0.274 103 K C -0.713 175.996 176.600 0.182 0.000 1.009 103 K CA -0.742 55.462 56.287 -0.138 0.000 0.888 103 K CB 1.295 33.520 32.500 -0.459 0.000 1.078 103 K HN 0.610 nan 8.250 nan 0.000 0.459 104 R N 0.315 121.037 120.500 0.370 0.000 2.781 104 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 104 R C -0.405 176.101 176.300 0.343 0.000 1.025 104 R CA -0.851 55.406 56.100 0.261 0.000 0.914 104 R CB 1.378 31.757 30.300 0.131 0.000 1.236 104 R HN 0.878 nan 8.270 nan 0.000 0.465 105 S N -0.755 115.064 115.700 0.198 0.000 2.580 105 S HA -0.005 4.465 4.470 -0.000 0.000 0.266 105 S C 1.021 175.594 174.600 -0.045 0.000 1.354 105 S CA -0.415 57.908 58.200 0.205 0.000 1.008 105 S CB 0.596 63.842 63.200 0.077 0.000 0.898 105 S HN 0.746 nan 8.310 nan 0.000 0.555 106 W N 1.801 122.698 121.300 -0.671 0.000 2.338 106 W HA -0.116 4.544 4.660 -0.000 0.000 0.304 106 W C 2.442 178.636 176.519 -0.542 0.000 1.212 106 W CA 2.091 58.754 57.345 -1.138 0.000 1.264 106 W CB -0.905 27.727 29.460 -1.379 0.000 1.142 106 W HN 0.776 nan 8.180 nan 0.000 0.512 107 T N -0.299 114.236 114.554 -0.031 0.000 2.777 107 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 107 T C 1.887 176.454 174.700 -0.222 0.000 1.040 107 T CA 1.920 63.991 62.100 -0.048 0.000 1.141 107 T CB -0.620 68.267 68.868 0.032 0.000 0.868 107 T HN 0.074 nan 8.240 nan 0.000 0.444 108 S N 1.359 116.929 115.700 -0.217 0.000 2.368 108 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 108 S C 2.558 176.859 174.600 -0.499 0.000 1.030 108 S CA 0.980 59.026 58.200 -0.257 0.000 0.999 108 S CB -0.549 62.550 63.200 -0.169 0.000 0.844 108 S HN 0.586 nan 8.310 nan 0.000 0.459 109 A N 1.304 123.674 122.820 -0.750 0.000 1.877 109 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 109 A C 2.125 179.161 177.584 -0.914 0.000 1.186 109 A CA 1.993 53.218 52.037 -1.352 0.000 0.620 109 A CB -0.861 17.425 19.000 -1.190 0.000 0.822 109 A HN 0.457 nan 8.150 nan 0.000 0.443 110 Q N 0.321 119.667 119.800 -0.758 0.000 2.096 110 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 110 Q C 1.764 177.579 176.000 -0.308 0.000 0.982 110 Q CA 2.252 57.719 55.803 -0.560 0.000 0.850 110 Q CB -0.337 28.002 28.738 -0.664 0.000 0.901 110 Q HN 0.662 nan 8.270 nan 0.000 0.422 111 N N -0.060 118.473 118.700 -0.279 0.000 2.120 111 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 111 N C 1.480 176.915 175.510 -0.125 0.000 1.024 111 N CA 1.530 54.481 53.050 -0.165 0.000 0.852 111 N CB -0.684 37.720 38.487 -0.138 0.000 1.003 111 N HN 0.419 nan 8.380 nan 0.000 0.424 112 A N 0.460 123.181 122.820 -0.165 0.000 1.902 112 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 112 A C 2.613 180.286 177.584 0.149 0.000 1.181 112 A CA 1.329 53.372 52.037 0.010 0.000 0.623 112 A CB -1.001 18.036 19.000 0.062 0.000 0.818 112 A HN 0.444 nan 8.150 nan 0.000 0.443 113 c N 0.004 118.659 118.600 0.091 0.000 2.446 113 c HA -0.079 4.491 4.570 -0.000 0.000 0.277 113 c C 3.398 177.584 174.090 0.161 0.000 1.275 113 c CA 1.340 57.806 56.329 0.229 0.000 1.727 113 c CB -1.253 41.369 42.510 0.186 0.000 2.010 113 c HN 0.803 nan 8.230 nan 0.000 0.486 114 S N 1.309 117.030 115.700 0.036 0.000 2.399 114 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 114 S C 1.459 176.036 174.600 -0.039 0.000 1.022 114 S CA 1.484 59.686 58.200 0.005 0.000 0.983 114 S CB -0.696 62.486 63.200 -0.029 0.000 0.803 114 S HN 0.724 nan 8.310 nan 0.000 0.480 115 E N 0.487 120.625 120.200 -0.103 0.000 2.265 115 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 115 E C 0.703 177.031 176.600 -0.454 0.000 0.996 115 E CA 1.027 57.256 56.400 -0.285 0.000 0.832 115 E CB -0.105 29.371 29.700 -0.374 0.000 0.756 115 E HN 0.721 nan 8.360 nan 0.000 0.491 116 H N -1.206 117.900 119.070 0.061 0.000 2.475 116 H HA 0.231 4.787 4.556 -0.000 0.000 0.276 116 H C 0.881 176.207 175.328 -0.003 0.000 1.126 116 H CA 0.455 56.540 56.048 0.062 0.000 1.023 116 H CB 0.956 30.838 29.762 0.200 0.000 1.669 116 H HN 0.243 nan 8.280 nan 0.000 0.573 117 G N 1.074 109.901 108.800 0.045 0.000 2.179 117 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 117 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 117 G C 0.334 175.249 174.900 0.025 0.000 1.010 117 G CA 0.461 45.562 45.100 0.002 0.000 0.736 117 G HN 0.733 nan 8.290 nan 0.000 0.513 118 A N -1.329 121.561 122.820 0.116 0.000 2.389 118 A HA 1.063 5.383 4.320 -0.000 0.000 0.293 118 A C 0.335 178.010 177.584 0.152 0.000 1.186 118 A CA 0.552 52.693 52.037 0.172 0.000 0.828 118 A CB 1.399 20.635 19.000 0.393 0.000 1.369 118 A HN 1.776 nan 8.150 nan 0.000 0.446 119 T N -1.930 112.724 114.554 0.166 0.000 2.907 119 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 119 T C -0.202 174.597 174.700 0.167 0.000 1.066 119 T CA -0.704 61.470 62.100 0.123 0.000 1.012 119 T CB 0.394 69.336 68.868 0.123 0.000 1.184 119 T HN 0.568 nan 8.240 nan 0.000 0.522 120 L N 1.510 122.779 121.223 0.078 0.000 2.543 120 L HA 0.353 4.693 4.340 -0.000 0.000 0.285 120 L C 1.319 178.362 176.870 0.288 0.000 1.236 120 L CA -0.472 54.459 54.840 0.151 0.000 0.871 120 L CB 0.033 42.054 42.059 -0.063 0.000 1.121 120 L HN 1.023 nan 8.230 nan 0.000 0.501 121 A N 3.700 126.741 122.820 0.368 0.000 2.546 121 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 121 A C -0.093 177.721 177.584 0.384 0.000 1.063 121 A CA -0.291 51.965 52.037 0.364 0.000 0.757 121 A CB -0.076 19.201 19.000 0.462 0.000 0.991 121 A HN 0.571 nan 8.150 nan 0.000 0.503 122 V N 1.562 121.610 119.914 0.222 0.000 2.532 122 V HA 0.744 4.864 4.120 -0.000 0.000 0.295 122 V C -0.162 175.806 176.094 -0.210 0.000 1.041 122 V CA -0.793 61.501 62.300 -0.010 0.000 0.926 122 V CB 1.312 33.099 31.823 -0.060 0.000 0.992 122 V HN 0.601 nan 8.190 nan 0.000 0.457 123 I N 3.275 123.418 120.570 -0.712 0.000 2.382 123 I HA 0.438 4.608 4.170 -0.000 0.000 0.285 123 I C -0.112 175.936 176.117 -0.116 0.000 1.007 123 I CA -0.297 60.909 61.300 -0.157 0.000 1.142 123 I CB 1.596 39.735 38.000 0.233 0.000 1.289 123 I HN 0.646 nan 8.210 nan 0.000 0.453 124 D N 3.343 123.732 120.400 -0.018 0.000 2.367 124 D HA 0.062 4.702 4.640 -0.000 0.000 0.207 124 D C 0.586 176.843 176.300 -0.072 0.000 1.034 124 D CA 0.631 54.600 54.000 -0.051 0.000 0.861 124 D CB 0.783 41.531 40.800 -0.087 0.000 0.943 124 D HN 0.614 nan 8.370 nan 0.000 0.515 125 S N -0.914 114.794 115.700 0.012 0.000 2.615 125 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 125 S C 0.562 175.199 174.600 0.061 0.000 1.161 125 S CA -0.696 57.434 58.200 -0.116 0.000 0.817 125 S CB 2.616 65.778 63.200 -0.062 0.000 1.131 125 S HN -0.221 nan 8.310 nan 0.000 0.467 126 E N 1.193 121.395 120.200 0.005 0.000 2.110 126 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 126 E C 1.572 178.288 176.600 0.194 0.000 0.988 126 E CA 1.836 58.343 56.400 0.179 0.000 0.804 126 E CB -0.224 29.551 29.700 0.125 0.000 0.745 126 E HN 0.624 nan 8.360 nan 0.000 0.458 127 K N 0.070 120.564 120.400 0.156 0.000 2.032 127 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 127 K C 1.820 178.630 176.600 0.349 0.000 1.048 127 K CA 1.554 57.979 56.287 0.231 0.000 0.927 127 K CB -0.187 32.419 32.500 0.177 0.000 0.712 127 K HN 0.176 nan 8.250 nan 0.000 0.441 128 D N 0.592 121.179 120.400 0.313 0.000 2.104 128 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 128 D C 1.785 178.305 176.300 0.366 0.000 0.994 128 D CA 1.244 55.477 54.000 0.388 0.000 0.830 128 D CB -0.141 40.852 40.800 0.322 0.000 0.959 128 D HN 0.064 nan 8.370 nan 0.000 0.452 129 M N 0.979 120.773 119.600 0.323 0.000 2.086 129 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 129 M C 1.304 177.686 176.300 0.136 0.000 1.067 129 M CA 1.459 56.896 55.300 0.229 0.000 1.116 129 M CB -0.328 32.431 32.600 0.265 0.000 1.348 129 M HN -0.137 nan 8.290 nan 0.000 0.407 130 N N -0.280 118.511 118.700 0.152 0.000 2.120 130 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 130 N C 1.662 177.184 175.510 0.020 0.000 1.024 130 N CA 1.676 54.773 53.050 0.078 0.000 0.852 130 N CB -0.832 37.712 38.487 0.094 0.000 1.003 130 N HN 0.546 nan 8.380 nan 0.000 0.424 131 F N 1.550 121.448 119.950 -0.088 0.000 2.102 131 F HA -0.017 4.510 4.527 -0.001 0.000 0.298 131 F C 2.109 177.784 175.800 -0.209 0.000 1.105 131 F CA 0.978 58.810 58.000 -0.279 0.000 1.239 131 F CB -0.409 38.277 39.000 -0.524 0.000 0.991 131 F HN -0.069 nan 8.300 nan 0.000 0.474 132 L N 0.357 121.490 121.223 -0.151 0.000 2.012 132 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 132 L C 2.529 179.281 176.870 -0.195 0.000 1.073 132 L CA 1.805 56.555 54.840 -0.150 0.000 0.748 132 L CB -0.596 41.551 42.059 0.148 0.000 0.891 132 L HN 0.134 nan 8.230 nan 0.000 0.431 133 K N -0.500 119.820 120.400 -0.133 0.000 2.063 133 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 133 K C 2.186 178.672 176.600 -0.191 0.000 1.048 133 K CA 1.439 57.649 56.287 -0.129 0.000 0.928 133 K CB -0.141 32.308 32.500 -0.085 0.000 0.713 133 K HN 0.292 nan 8.250 nan 0.000 0.442 134 R N -0.475 119.879 120.500 -0.244 0.000 2.066 134 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 134 R C 2.335 178.442 176.300 -0.322 0.000 1.131 134 R CA 1.418 57.364 56.100 -0.258 0.000 0.955 134 R CB -0.508 29.639 30.300 -0.254 0.000 0.851 134 R HN 0.233 nan 8.270 nan 0.000 0.432 135 Y N 1.674 121.564 120.300 -0.683 0.000 2.207 135 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 135 Y C 2.247 177.815 175.900 -0.554 0.000 1.156 135 Y CA 0.968 58.643 58.100 -0.709 0.000 1.182 135 Y CB -0.472 37.337 38.460 -1.084 0.000 0.979 135 Y HN 0.067 nan 8.280 nan 0.000 0.521 136 A N -0.153 122.351 122.820 -0.527 0.000 1.933 136 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 136 A C 1.928 179.200 177.584 -0.519 0.000 1.175 136 A CA 1.679 53.287 52.037 -0.715 0.000 0.628 136 A CB -1.482 17.285 19.000 -0.388 0.000 0.814 136 A HN 0.908 nan 8.150 nan 0.000 0.444 137 G N -1.457 107.155 108.800 -0.313 0.000 2.562 137 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.250 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.250 137 G C 0.557 175.396 174.900 -0.101 0.000 1.269 137 G CA 0.339 45.319 45.100 -0.201 0.000 0.919 137 G HN 0.525 nan 8.290 nan 0.000 0.574 138 R N 0.984 121.442 120.500 -0.071 0.000 2.275 138 R HA 0.161 4.501 4.340 -0.000 0.000 0.199 138 R C 0.850 177.154 176.300 0.006 0.000 0.989 138 R CA 0.928 57.010 56.100 -0.030 0.000 1.016 138 R CB 0.084 30.360 30.300 -0.040 0.000 0.918 138 R HN 0.626 nan 8.270 nan 0.000 0.473 139 E N 0.855 121.083 120.200 0.046 0.000 2.248 139 E HA 0.103 4.453 4.350 -0.000 0.000 0.272 139 E C -0.811 175.861 176.600 0.121 0.000 1.008 139 E CA -0.629 55.806 56.400 0.057 0.000 0.856 139 E CB 1.215 30.959 29.700 0.074 0.000 1.120 139 E HN -0.041 nan 8.360 nan 0.000 0.397 140 E N 1.454 121.614 120.200 -0.068 0.000 2.415 140 E HA 0.092 4.442 4.350 -0.000 0.000 0.263 140 E C -1.120 175.368 176.600 -0.187 0.000 0.995 140 E CA 0.619 56.934 56.400 -0.140 0.000 0.915 140 E CB 0.227 29.511 29.700 -0.694 0.000 0.951 140 E HN 0.268 nan 8.360 nan 0.000 0.449 141 H N 1.346 120.449 119.070 0.054 0.000 2.658 141 H HA 0.260 4.816 4.556 0.000 0.000 0.337 141 H C -0.859 174.657 175.328 0.313 0.000 1.009 141 H CA -0.763 55.363 56.048 0.130 0.000 1.231 141 H CB 0.518 30.351 29.762 0.119 0.000 1.508 141 H HN 0.529 nan 8.280 nan 0.000 0.517 142 W N 3.866 125.437 121.300 0.452 0.000 2.231 142 W HA 0.286 4.946 4.660 -0.000 0.000 0.341 142 W C 0.310 177.094 176.519 0.443 0.000 1.298 142 W CA -0.262 57.369 57.345 0.477 0.000 1.266 142 W CB 0.393 30.075 29.460 0.371 0.000 1.172 142 W HN 0.388 nan 8.180 nan 0.000 0.568 143 V N 0.230 120.591 119.914 0.745 0.000 3.156 143 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 143 V C 0.274 176.736 176.094 0.614 0.000 1.208 143 V CA -1.055 61.592 62.300 0.579 0.000 1.063 143 V CB 1.335 33.462 31.823 0.507 0.000 1.098 143 V HN 0.655 nan 8.190 nan 0.000 0.452 144 G N 0.810 109.954 108.800 0.574 0.000 3.541 144 G HA2 0.510 4.469 3.960 -0.000 0.000 0.253 144 G HA3 0.510 4.469 3.960 -0.000 0.000 0.253 144 G C -0.779 174.486 174.900 0.608 0.000 1.017 144 G CA 0.137 45.588 45.100 0.586 0.000 1.832 144 G HN 0.751 nan 8.290 nan 0.000 0.649 145 L N 0.132 121.640 121.223 0.476 0.000 2.438 145 L HA 0.750 5.090 4.340 -0.000 0.000 0.270 145 L C -0.759 176.204 176.870 0.156 0.000 0.972 145 L CA -0.943 53.930 54.840 0.056 0.000 0.831 145 L CB 2.105 43.875 42.059 -0.481 0.000 1.273 145 L HN 0.134 nan 8.230 nan 0.000 0.405 146 K N 3.128 123.582 120.400 0.090 0.000 2.527 146 K HA 0.611 4.931 4.320 -0.000 0.000 0.260 146 K C -1.702 174.704 176.600 -0.325 0.000 0.937 146 K CA -0.903 55.267 56.287 -0.195 0.000 0.826 146 K CB 1.986 34.116 32.500 -0.615 0.000 1.359 146 K HN 0.453 nan 8.250 nan 0.000 0.434 147 K N 2.352 122.288 120.400 -0.774 0.000 2.358 147 K HA 0.277 4.597 4.320 -0.000 0.000 0.260 147 K C -1.210 175.038 176.600 -0.587 0.000 0.956 147 K CA -0.417 55.246 56.287 -1.041 0.000 0.834 147 K CB 1.384 32.586 32.500 -2.163 0.000 1.102 147 K HN 0.395 nan 8.250 nan 0.000 0.431 148 E N 4.533 124.512 120.200 -0.368 0.000 2.204 148 E HA 0.354 4.704 4.350 -0.000 0.000 0.276 148 E C -2.386 174.148 176.600 -0.111 0.000 0.974 148 E CA -2.494 53.794 56.400 -0.187 0.000 0.815 148 E CB 1.127 30.775 29.700 -0.086 0.000 1.119 148 E HN 0.472 nan 8.360 nan 0.000 0.393 149 P HA 0.023 nan 4.420 nan 0.000 0.264 149 P C 0.736 177.962 177.300 -0.123 0.000 1.183 149 P CA 0.840 63.875 63.100 -0.110 0.000 0.763 149 P CB 0.402 32.048 31.700 -0.089 0.000 0.807 150 G N 1.140 109.825 108.800 -0.192 0.000 2.179 150 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 150 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 150 G C -0.074 174.532 174.900 -0.491 0.000 0.977 150 G CA 0.081 44.989 45.100 -0.320 0.000 0.641 150 G HN 0.701 nan 8.290 nan 0.000 0.533 151 H N 0.462 119.467 119.070 -0.109 0.000 2.797 151 H HA 0.596 5.152 4.556 -0.000 0.000 0.372 151 H C -2.239 173.018 175.328 -0.118 0.000 1.168 151 H CA -1.433 54.559 56.048 -0.092 0.000 1.163 151 H CB 2.322 32.029 29.762 -0.091 0.000 1.778 151 H HN 0.154 nan 8.280 nan 0.000 0.551 152 P HA -0.043 nan 4.420 nan 0.000 0.274 152 P C -0.548 176.766 177.300 0.023 0.000 1.256 152 P CA -0.531 62.599 63.100 0.049 0.000 0.795 152 P CB 0.825 32.590 31.700 0.108 0.000 1.038 153 W N 1.062 122.369 121.300 0.011 0.000 2.314 153 W HA 0.086 4.746 4.660 0.000 0.000 0.339 153 W C 0.907 177.411 176.519 -0.025 0.000 1.293 153 W CA 0.577 57.906 57.345 -0.027 0.000 1.288 153 W CB 0.085 29.567 29.460 0.037 0.000 1.186 153 W HN 0.136 nan 8.180 nan 0.000 0.566 154 K N 2.867 123.357 120.400 0.149 0.000 2.468 154 K HA 0.260 4.580 4.320 -0.000 0.000 0.252 154 K C -1.046 175.594 176.600 0.066 0.000 0.932 154 K CA -1.006 55.351 56.287 0.116 0.000 0.794 154 K CB 1.648 34.217 32.500 0.115 0.000 1.241 154 K HN 0.353 nan 8.250 nan 0.000 0.428 155 W N 0.757 122.203 121.300 0.243 0.000 2.126 155 W HA 0.027 4.687 4.660 0.000 0.000 0.346 155 W C 1.270 177.913 176.519 0.207 0.000 1.279 155 W CA -0.101 57.380 57.345 0.227 0.000 1.259 155 W CB 0.657 30.256 29.460 0.233 0.000 1.133 155 W HN 0.591 nan 8.180 nan 0.000 0.592 156 S N 1.164 117.180 115.700 0.526 0.000 2.547 156 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 156 S C 1.267 176.023 174.600 0.261 0.000 0.980 156 S CA 1.043 59.452 58.200 0.347 0.000 0.941 156 S CB -0.459 62.924 63.200 0.305 0.000 0.763 156 S HN 0.554 nan 8.310 nan 0.000 0.532 157 N N 0.539 119.412 118.700 0.287 0.000 2.280 157 N HA 0.202 4.942 4.740 -0.000 0.000 0.192 157 N C 1.008 176.625 175.510 0.179 0.000 1.109 157 N CA 0.709 53.871 53.050 0.187 0.000 0.855 157 N CB -0.119 38.450 38.487 0.137 0.000 0.974 157 N HN 0.302 nan 8.380 nan 0.000 0.482 158 G N -0.067 108.866 108.800 0.223 0.000 2.213 158 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.236 158 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.236 158 G C -0.113 174.920 174.900 0.221 0.000 0.991 158 G CA 0.145 45.355 45.100 0.183 0.000 0.629 158 G HN 0.606 nan 8.290 nan 0.000 0.517 159 K N 1.407 121.990 120.400 0.305 0.000 2.322 159 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 159 K C 0.331 177.209 176.600 0.464 0.000 1.042 159 K CA -0.347 56.152 56.287 0.353 0.000 0.958 159 K CB 0.442 33.155 32.500 0.355 0.000 0.984 159 K HN 0.357 nan 8.250 nan 0.000 0.473 160 E N 3.440 123.846 120.200 0.344 0.000 2.373 160 E HA -0.021 4.329 4.350 -0.000 0.000 0.267 160 E C -0.930 175.931 176.600 0.436 0.000 1.032 160 E CA -0.439 56.148 56.400 0.313 0.000 0.889 160 E CB 0.470 30.294 29.700 0.206 0.000 0.984 160 E HN 0.362 nan 8.360 nan 0.000 0.425 161 F N 4.602 124.633 119.950 0.134 0.000 2.438 161 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 161 F C 0.571 176.439 175.800 0.113 0.000 1.099 161 F CA -0.536 57.508 58.000 0.074 0.000 1.185 161 F CB 0.517 39.292 39.000 -0.374 0.000 1.115 161 F HN 0.435 nan 8.300 nan 0.000 0.526 162 N N 4.990 123.573 118.700 -0.195 0.000 2.322 162 N HA -0.020 4.720 4.740 -0.000 0.000 0.216 162 N C -0.458 174.679 175.510 -0.621 0.000 1.144 162 N CA 0.154 53.052 53.050 -0.254 0.000 0.830 162 N CB -0.481 38.021 38.487 0.025 0.000 1.034 162 N HN 0.725 nan 8.380 nan 0.000 0.484 163 N N 0.481 118.131 118.700 -1.750 0.000 2.740 163 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 163 N C 0.672 175.740 175.510 -0.737 0.000 1.062 163 N CA 0.527 52.685 53.050 -1.487 0.000 0.704 163 N CB -1.227 36.868 38.487 -0.652 0.000 0.968 163 N HN 0.601 nan 8.380 nan 0.000 0.547 164 W N -0.398 120.514 121.300 -0.647 0.000 3.180 164 W HA 0.209 4.869 4.660 -0.000 0.000 0.254 164 W C -0.082 176.506 176.519 0.115 0.000 1.318 164 W CA -0.260 57.007 57.345 -0.130 0.000 1.608 164 W CB -0.753 28.731 29.460 0.040 0.000 1.124 164 W HN 0.136 nan 8.180 nan 0.000 0.694 165 F N 0.336 120.161 119.950 -0.209 0.000 2.643 165 F HA 0.585 5.112 4.527 0.000 0.000 0.314 165 F C -0.792 174.945 175.800 -0.105 0.000 1.096 165 F CA -2.552 55.363 58.000 -0.141 0.000 0.953 165 F CB 0.378 39.195 39.000 -0.306 0.000 1.345 165 F HN -0.294 nan 8.300 nan 0.000 0.468 166 N N 0.403 119.209 118.700 0.176 0.000 2.499 166 N HA 0.519 5.259 4.740 -0.000 0.000 0.281 166 N C -1.589 173.963 175.510 0.071 0.000 1.098 166 N CA -0.346 52.728 53.050 0.040 0.000 0.979 166 N CB 1.534 40.040 38.487 0.032 0.000 1.121 166 N HN 0.599 nan 8.380 nan 0.000 0.466 167 V N 3.062 122.921 119.914 -0.092 0.000 2.350 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.285 167 V C 0.615 176.652 176.094 -0.095 0.000 1.014 167 V CA -0.772 61.436 62.300 -0.153 0.000 0.831 167 V CB 0.626 32.192 31.823 -0.428 0.000 1.000 167 V HN 0.892 nan 8.190 nan 0.000 0.433 168 T N 1.883 116.396 114.554 -0.068 0.000 2.814 168 T HA 0.838 5.188 4.350 -0.000 0.000 0.284 168 T C 0.648 175.357 174.700 0.015 0.000 0.998 168 T CA 0.343 62.433 62.100 -0.017 0.000 0.935 168 T CB 1.538 70.400 68.868 -0.011 0.000 1.167 168 T HN 1.815 nan 8.240 nan 0.000 0.545 169 G N 0.313 109.142 108.800 0.049 0.000 2.545 169 G HA2 0.060 4.020 3.960 -0.000 0.000 0.216 169 G HA3 0.060 4.020 3.960 -0.000 0.000 0.216 169 G C 0.232 175.188 174.900 0.093 0.000 1.314 169 G CA 0.518 45.668 45.100 0.083 0.000 0.906 169 G HN 2.119 nan 8.290 nan 0.000 0.563 170 S N -0.701 115.065 115.700 0.110 0.000 3.093 170 S HA 0.495 4.965 4.470 -0.000 0.000 0.251 170 S C -0.559 174.100 174.600 0.098 0.000 0.905 170 S CA 0.481 58.737 58.200 0.095 0.000 1.124 170 S CB 0.697 63.938 63.200 0.068 0.000 1.124 170 S HN 0.755 nan 8.310 nan 0.000 0.574 171 D N 1.125 121.607 120.400 0.137 0.000 2.533 171 D HA 0.404 5.044 4.640 -0.000 0.000 0.247 171 D C 0.261 176.631 176.300 0.116 0.000 1.056 171 D CA -0.633 53.437 54.000 0.118 0.000 1.054 171 D CB 1.800 42.694 40.800 0.157 0.000 1.400 171 D HN -0.001 nan 8.370 nan 0.000 0.533 172 K N -0.388 120.008 120.400 -0.007 0.000 2.243 172 K HA 0.152 4.471 4.320 -0.000 0.000 0.201 172 K C 0.355 176.862 176.600 -0.155 0.000 1.051 172 K CA 0.482 56.665 56.287 -0.172 0.000 0.970 172 K CB 0.271 32.600 32.500 -0.284 0.000 0.755 172 K HN 0.241 nan 8.250 nan 0.000 0.465 173 c N 1.402 119.950 118.600 -0.088 0.000 2.382 173 c HA 0.457 5.027 4.570 -0.000 0.000 0.327 173 c C 0.146 174.426 174.090 0.316 0.000 1.250 173 c CA -1.083 55.119 56.329 -0.212 0.000 1.707 173 c CB 1.224 43.319 42.510 -0.692 0.000 2.272 173 c HN 0.003 nan 8.230 nan 0.000 0.506 174 V N 4.064 124.198 119.914 0.366 0.000 2.472 174 V HA 0.618 4.737 4.120 -0.000 0.000 0.290 174 V C -0.201 176.285 176.094 0.653 0.000 1.037 174 V CA -0.218 62.297 62.300 0.358 0.000 0.908 174 V CB 1.010 32.895 31.823 0.102 0.000 0.985 174 V HN 0.799 nan 8.190 nan 0.000 0.454 175 F N 4.906 125.083 119.950 0.380 0.000 2.631 175 F HA 0.986 5.513 4.527 -0.000 0.000 0.328 175 F C -1.063 174.826 175.800 0.148 0.000 1.067 175 F CA -1.421 56.747 58.000 0.280 0.000 0.969 175 F CB 1.501 40.514 39.000 0.022 0.000 1.332 175 F HN 0.360 nan 8.300 nan 0.000 0.490 176 L N 0.293 121.725 121.223 0.349 0.000 2.403 176 L HA 0.866 5.206 4.340 -0.000 0.000 0.253 176 L C -1.150 175.898 176.870 0.296 0.000 1.045 176 L CA -1.242 53.699 54.840 0.168 0.000 0.845 176 L CB 1.844 43.917 42.059 0.023 0.000 1.447 176 L HN 0.975 nan 8.230 nan 0.000 0.411 177 K N -1.080 119.419 120.400 0.165 0.000 2.367 177 K HA 0.485 4.805 4.320 -0.000 0.000 0.272 177 K C -0.333 176.274 176.600 0.012 0.000 1.046 177 K CA -0.378 55.972 56.287 0.106 0.000 0.895 177 K CB 0.784 33.372 32.500 0.146 0.000 1.512 177 K HN 0.538 nan 8.250 nan 0.000 0.433 178 N N -0.532 118.153 118.700 -0.025 0.000 2.520 178 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 178 N C 0.656 176.146 175.510 -0.034 0.000 1.068 178 N CA 1.616 54.634 53.050 -0.055 0.000 0.911 178 N CB -0.392 38.046 38.487 -0.081 0.000 0.961 178 N HN 0.749 nan 8.380 nan 0.000 0.446 179 T N -4.749 109.799 114.554 -0.009 0.000 3.170 179 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 179 T C -0.168 174.532 174.700 0.000 0.000 0.992 179 T CA -0.673 61.424 62.100 -0.005 0.000 0.909 179 T CB 0.180 69.049 68.868 0.002 0.000 1.133 179 T HN 0.285 nan 8.240 nan 0.000 0.530 180 E N 0.423 120.620 120.200 -0.004 0.000 2.378 180 E HA 0.511 4.861 4.350 -0.000 0.000 0.283 180 E C -2.147 174.388 176.600 -0.108 0.000 0.979 180 E CA -0.774 55.611 56.400 -0.024 0.000 0.795 180 E CB 2.435 32.166 29.700 0.053 0.000 1.221 180 E HN 0.080 nan 8.360 nan 0.000 0.428 181 V N 2.565 122.363 119.914 -0.193 0.000 2.483 181 V HA 0.670 4.789 4.120 -0.000 0.000 0.297 181 V C -0.275 175.589 176.094 -0.383 0.000 1.027 181 V CA -0.362 61.747 62.300 -0.318 0.000 0.855 181 V CB 1.319 32.953 31.823 -0.315 0.000 0.995 181 V HN 0.645 nan 8.190 nan 0.000 0.424 182 S N 2.871 118.126 115.700 -0.742 0.000 2.843 182 S HA 0.848 5.318 4.470 -0.000 0.000 0.301 182 S C -0.781 173.459 174.600 -0.601 0.000 1.206 182 S CA 0.103 57.935 58.200 -0.612 0.000 0.875 182 S CB 2.162 65.084 63.200 -0.464 0.000 1.248 182 S HN 1.113 nan 8.310 nan 0.000 0.555 183 S N 0.735 116.358 115.700 -0.127 0.000 2.570 183 S HA 0.842 5.312 4.470 -0.000 0.000 0.286 183 S C -0.782 174.088 174.600 0.450 0.000 1.099 183 S CA -0.680 57.643 58.200 0.204 0.000 0.913 183 S CB 1.595 64.921 63.200 0.210 0.000 1.085 183 S HN 0.887 nan 8.310 nan 0.000 0.480 184 M N 1.042 120.974 119.600 0.553 0.000 2.569 184 M HA 0.438 4.918 4.480 -0.000 0.000 0.279 184 M C -1.418 175.140 176.300 0.429 0.000 1.253 184 M CA -0.353 55.218 55.300 0.452 0.000 0.867 184 M CB 2.057 34.867 32.600 0.350 0.000 1.727 184 M HN 0.838 nan 8.290 nan 0.000 0.467 185 E N 1.267 121.636 120.200 0.282 0.000 2.558 185 E HA -0.025 4.325 4.350 -0.000 0.000 0.255 185 E C 0.670 177.445 176.600 0.292 0.000 0.968 185 E CA 0.064 56.588 56.400 0.207 0.000 0.939 185 E CB 0.580 30.361 29.700 0.135 0.000 0.921 185 E HN 0.786 nan 8.360 nan 0.000 0.477 186 c N 3.248 121.900 118.600 0.087 0.000 2.410 186 c HA -0.102 4.468 4.570 -0.000 0.000 0.281 186 c C 1.928 176.050 174.090 0.053 0.000 1.318 186 c CA 0.233 56.507 56.329 -0.091 0.000 1.776 186 c CB -0.554 41.809 42.510 -0.245 0.000 1.942 186 c HN 0.693 nan 8.230 nan 0.000 0.508 187 E N 0.890 121.158 120.200 0.113 0.000 2.435 187 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 187 E C 0.854 177.575 176.600 0.202 0.000 1.029 187 E CA 0.261 56.734 56.400 0.122 0.000 0.865 187 E CB -0.133 29.608 29.700 0.068 0.000 0.833 187 E HN 0.649 nan 8.360 nan 0.000 0.510 188 K N 1.692 122.276 120.400 0.306 0.000 2.355 188 K HA 0.028 4.348 4.320 -0.000 0.000 0.270 188 K C -0.021 176.789 176.600 0.350 0.000 1.003 188 K CA -0.211 56.234 56.287 0.263 0.000 0.957 188 K CB 0.465 33.079 32.500 0.190 0.000 0.939 188 K HN -0.191 nan 8.250 nan 0.000 0.482 189 N N 4.416 123.205 118.700 0.148 0.000 2.408 189 N HA 0.210 4.950 4.740 -0.000 0.000 0.257 189 N C -0.812 174.643 175.510 -0.091 0.000 1.064 189 N CA 0.004 53.122 53.050 0.113 0.000 0.952 189 N CB 0.517 39.017 38.487 0.021 0.000 1.093 189 N HN 0.402 nan 8.380 nan 0.000 0.490 190 L N 1.892 123.048 121.223 -0.112 0.000 2.350 190 L HA 0.446 4.786 4.340 -0.000 0.000 0.260 190 L C -0.214 176.504 176.870 -0.253 0.000 1.015 190 L CA -1.070 53.467 54.840 -0.505 0.000 0.821 190 L CB 1.136 42.494 42.059 -1.168 0.000 1.370 190 L HN 0.341 nan 8.230 nan 0.000 0.416 191 Y N 0.053 120.173 120.300 -0.302 0.000 2.394 191 Y HA 0.091 4.641 4.550 0.000 0.000 0.351 191 Y C 0.052 175.975 175.900 0.038 0.000 1.272 191 Y CA 0.289 58.207 58.100 -0.302 0.000 1.508 191 Y CB 0.262 38.208 38.460 -0.857 0.000 1.369 191 Y HN 0.570 nan 8.280 nan 0.000 0.639 192 W N -0.729 120.729 121.300 0.264 0.000 3.047 192 W HA 0.806 5.466 4.660 0.000 0.000 0.341 192 W C -2.422 174.319 176.519 0.369 0.000 1.225 192 W CA -1.394 56.172 57.345 0.368 0.000 1.150 192 W CB 0.636 30.314 29.460 0.364 0.000 1.470 192 W HN 0.209 nan 8.180 nan 0.000 0.578 193 I N 2.590 123.507 120.570 0.578 0.000 2.498 193 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 193 I C -0.581 175.869 176.117 0.555 0.000 1.032 193 I CA -0.654 60.907 61.300 0.436 0.000 1.073 193 I CB 1.499 39.727 38.000 0.380 0.000 1.251 193 I HN 0.505 nan 8.210 nan 0.000 0.426 194 c N 4.519 123.443 118.600 0.540 0.000 2.358 194 c HA 0.727 5.297 4.570 -0.000 0.000 0.354 194 c C 0.033 174.384 174.090 0.435 0.000 1.183 194 c CA -0.441 56.185 56.329 0.495 0.000 2.150 194 c CB 0.821 43.658 42.510 0.545 0.000 2.361 194 c HN 0.895 nan 8.230 nan 0.000 0.535 195 N N 0.473 119.362 118.700 0.315 0.000 2.732 195 N HA 0.714 5.454 4.740 -0.000 0.000 0.259 195 N C -1.781 173.803 175.510 0.124 0.000 1.402 195 N CA -0.870 52.251 53.050 0.118 0.000 0.829 195 N CB 1.199 39.393 38.487 -0.488 0.000 1.495 195 N HN 0.840 nan 8.380 nan 0.000 0.511 196 K N -2.107 118.311 120.400 0.029 0.000 2.578 196 K HA 0.531 4.851 4.320 -0.000 0.000 0.269 196 K C -3.330 173.265 176.600 -0.010 0.000 0.941 196 K CA -1.495 54.798 56.287 0.010 0.000 0.847 196 K CB 2.295 34.786 32.500 -0.015 0.000 1.397 196 K HN 0.342 nan 8.250 nan 0.000 0.422 197 P HA 0.085 nan 4.420 nan 0.000 0.274 197 P C -1.351 175.977 177.300 0.047 0.000 1.231 197 P CA -0.057 63.027 63.100 -0.027 0.000 0.790 197 P CB 0.099 31.765 31.700 -0.058 0.000 0.951 198 Y N -0.938 119.325 120.300 -0.062 0.000 2.545 198 Y HA 0.740 5.290 4.550 -0.000 0.000 0.348 198 Y C -0.541 175.336 175.900 -0.038 0.000 1.002 198 Y CA -1.160 56.909 58.100 -0.053 0.000 1.039 198 Y CB 1.808 40.242 38.460 -0.042 0.000 1.271 198 Y HN 0.206 nan 8.280 nan 0.000 0.467 199 K N 0.000 120.454 120.400 0.090 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 199 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 199 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543