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 2cwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIFSKcELAR KLKSMGMDGF HGYSLANWVc MAEYESNFNT QAFNGRNSNG DATA SEQUENCE SSDYGIFQLN SKWWcKSNSH SSANAcNIMc SKFLDDNIDD DIAcAKRVVK DATA SEQUENCE DPNGMSAWVA WVKHcKGKDL SKYLAScNL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 1 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 2 I N 5.044 125.623 120.570 0.014 0.000 2.307 2 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 2 I C -0.192 175.962 176.117 0.062 0.000 1.021 2 I CA -0.750 60.610 61.300 0.101 0.000 1.224 2 I CB 0.233 38.287 38.000 0.091 0.000 1.376 2 I HN 0.417 nan 8.210 nan 0.000 0.470 3 F N 3.784 123.742 119.950 0.014 0.000 2.450 3 F HA 0.115 4.642 4.527 -0.000 0.000 0.339 3 F C 1.335 176.998 175.800 -0.228 0.000 1.146 3 F CA 0.112 58.055 58.000 -0.096 0.000 1.267 3 F CB 0.897 39.829 39.000 -0.114 0.000 1.178 3 F HN 0.481 nan 8.300 nan 0.000 0.585 4 S N 1.707 117.338 115.700 -0.115 0.000 2.616 4 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 4 S C 1.043 175.298 174.600 -0.574 0.000 1.234 4 S CA -0.868 57.145 58.200 -0.312 0.000 1.028 4 S CB 1.550 64.652 63.200 -0.163 0.000 0.988 4 S HN 0.767 nan 8.310 nan 0.000 0.522 5 K N 0.790 120.691 120.400 -0.831 0.000 2.030 5 K HA -0.237 4.083 4.320 -0.000 0.000 0.222 5 K C 1.838 178.266 176.600 -0.285 0.000 1.056 5 K CA 2.566 58.462 56.287 -0.651 0.000 0.957 5 K CB -0.919 31.369 32.500 -0.353 0.000 0.727 5 K HN 0.813 nan 8.250 nan 0.000 0.452 6 c N 0.915 119.400 118.600 -0.190 0.000 2.435 6 c HA -0.036 4.534 4.570 -0.000 0.000 0.279 6 c C 2.627 176.687 174.090 -0.050 0.000 1.321 6 c CA 0.917 57.189 56.329 -0.095 0.000 1.752 6 c CB -0.920 41.544 42.510 -0.077 0.000 1.959 6 c HN 0.711 nan 8.230 nan 0.000 0.500 7 E N 0.944 121.119 120.200 -0.042 0.000 2.106 7 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 7 E C 2.064 178.748 176.600 0.141 0.000 0.984 7 E CA 0.982 57.414 56.400 0.053 0.000 0.806 7 E CB -0.236 29.491 29.700 0.045 0.000 0.750 7 E HN 0.513 nan 8.360 nan 0.000 0.458 8 L N 1.277 122.538 121.223 0.064 0.000 2.056 8 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 8 L C 2.440 179.282 176.870 -0.047 0.000 1.078 8 L CA 2.132 56.918 54.840 -0.090 0.000 0.749 8 L CB -0.775 41.139 42.059 -0.241 0.000 0.901 8 L HN 0.203 nan 8.230 nan 0.000 0.433 9 A N -0.418 122.396 122.820 -0.011 0.000 1.948 9 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 9 A C 2.444 180.043 177.584 0.024 0.000 1.177 9 A CA 1.982 54.038 52.037 0.030 0.000 0.636 9 A CB -0.566 18.456 19.000 0.035 0.000 0.815 9 A HN 0.522 nan 8.150 nan 0.000 0.449 10 R N -0.862 119.651 120.500 0.021 0.000 2.066 10 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 10 R C 2.350 178.663 176.300 0.022 0.000 1.131 10 R CA 1.559 57.674 56.100 0.025 0.000 0.955 10 R CB -0.249 30.067 30.300 0.027 0.000 0.851 10 R HN 0.469 nan 8.270 nan 0.000 0.432 11 K N 1.403 121.823 120.400 0.033 0.000 2.032 11 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 11 K C 1.880 178.458 176.600 -0.035 0.000 1.048 11 K CA 1.543 57.843 56.287 0.022 0.000 0.927 11 K CB -0.450 32.086 32.500 0.060 0.000 0.712 11 K HN 0.104 nan 8.250 nan 0.000 0.441 12 L N 0.404 121.590 121.223 -0.062 0.000 2.056 12 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 12 L C 2.675 179.496 176.870 -0.082 0.000 1.078 12 L CA 1.615 56.392 54.840 -0.105 0.000 0.749 12 L CB -0.559 41.436 42.059 -0.108 0.000 0.901 12 L HN 0.275 nan 8.230 nan 0.000 0.433 13 K N 0.526 120.912 120.400 -0.023 0.000 2.074 13 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 13 K C 2.311 178.905 176.600 -0.009 0.000 1.048 13 K CA 1.896 58.183 56.287 0.001 0.000 0.926 13 K CB -0.082 32.432 32.500 0.023 0.000 0.713 13 K HN 0.345 nan 8.250 nan 0.000 0.444 14 S N -0.449 115.244 115.700 -0.012 0.000 2.474 14 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 14 S C 1.419 176.005 174.600 -0.023 0.000 0.997 14 S CA 0.686 58.881 58.200 -0.008 0.000 0.949 14 S CB 0.088 63.288 63.200 0.001 0.000 0.766 14 S HN 0.221 nan 8.310 nan 0.000 0.517 15 M N 0.908 120.475 119.600 -0.054 0.000 2.576 15 M HA 0.359 4.839 4.480 -0.000 0.000 0.322 15 M C 1.225 177.455 176.300 -0.118 0.000 1.184 15 M CA 0.258 55.506 55.300 -0.086 0.000 0.967 15 M CB -0.426 32.101 32.600 -0.121 0.000 1.372 15 M HN 0.553 nan 8.290 nan 0.000 0.509 16 G N 1.094 109.856 108.800 -0.064 0.000 2.176 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 16 G C 0.749 175.640 174.900 -0.014 0.000 1.024 16 G CA 0.300 45.394 45.100 -0.009 0.000 0.755 16 G HN 0.361 nan 8.290 nan 0.000 0.507 17 M N -0.006 119.518 119.600 -0.127 0.000 2.476 17 M HA 0.139 4.619 4.480 -0.000 0.000 0.262 17 M C 0.937 177.271 176.300 0.057 0.000 1.111 17 M CA 0.215 55.364 55.300 -0.252 0.000 1.127 17 M CB -0.547 31.685 32.600 -0.612 0.000 1.376 17 M HN 0.283 nan 8.290 nan 0.000 0.465 18 D N 1.259 121.727 120.400 0.113 0.000 2.363 18 D HA 0.289 4.929 4.640 -0.000 0.000 0.263 18 D C 1.211 177.651 176.300 0.234 0.000 1.258 18 D CA 1.405 55.526 54.000 0.203 0.000 0.907 18 D CB 0.189 41.071 40.800 0.137 0.000 1.107 18 D HN 0.571 nan 8.370 nan 0.000 0.495 19 G N 3.794 112.784 108.800 0.317 0.000 2.176 19 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 19 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 19 G C 0.383 175.466 174.900 0.304 0.000 0.979 19 G CA -0.027 45.221 45.100 0.247 0.000 0.641 19 G HN 0.552 nan 8.290 nan 0.000 0.530 20 F N 1.634 121.780 119.950 0.327 0.000 2.571 20 F HA 0.449 4.976 4.527 -0.000 0.000 0.384 20 F C 1.335 177.431 175.800 0.493 0.000 1.058 20 F CA 0.755 58.927 58.000 0.285 0.000 1.200 20 F CB 0.109 39.161 39.000 0.087 0.000 1.077 20 F HN 0.460 nan 8.300 nan 0.000 0.558 21 H N 4.035 122.894 119.070 -0.352 0.000 2.820 21 H HA -0.187 4.369 4.556 -0.000 0.000 0.295 21 H C 1.141 176.416 175.328 -0.088 0.000 1.187 21 H CA 0.781 56.711 56.048 -0.197 0.000 1.144 21 H CB -1.049 28.700 29.762 -0.022 0.000 1.354 21 H HN 1.231 nan 8.280 nan 0.000 0.395 22 G N -1.805 106.939 108.800 -0.094 0.000 2.179 22 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 22 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 22 G C -0.074 174.666 174.900 -0.267 0.000 0.977 22 G CA 0.314 45.278 45.100 -0.227 0.000 0.641 22 G HN 0.530 nan 8.290 nan 0.000 0.533 23 Y N 2.292 122.656 120.300 0.106 0.000 2.327 23 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 23 Y C 1.197 177.167 175.900 0.117 0.000 1.035 23 Y CA -0.379 57.701 58.100 -0.034 0.000 1.165 23 Y CB 1.317 39.522 38.460 -0.425 0.000 1.181 23 Y HN 0.366 nan 8.280 nan 0.000 0.494 24 S N 2.720 118.529 115.700 0.181 0.000 2.593 24 S HA 0.061 4.531 4.470 -0.000 0.000 0.269 24 S C 1.128 175.913 174.600 0.309 0.000 1.334 24 S CA -0.793 57.536 58.200 0.216 0.000 1.015 24 S CB 0.843 64.129 63.200 0.144 0.000 0.912 24 S HN 0.768 nan 8.310 nan 0.000 0.541 25 L N 2.143 123.566 121.223 0.332 0.000 2.051 25 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 25 L C 2.619 179.682 176.870 0.322 0.000 1.076 25 L CA 2.557 57.611 54.840 0.356 0.000 0.758 25 L CB -1.509 40.687 42.059 0.227 0.000 0.890 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.873 122.103 122.820 0.261 0.000 1.933 26 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 26 A C 2.169 179.849 177.584 0.161 0.000 1.175 26 A CA 1.872 54.082 52.037 0.288 0.000 0.628 26 A CB -0.771 18.392 19.000 0.271 0.000 0.814 26 A HN 0.658 nan 8.150 nan 0.000 0.444 27 N N -1.117 117.646 118.700 0.106 0.000 2.120 27 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 27 N C 1.660 177.111 175.510 -0.099 0.000 1.024 27 N CA 1.589 54.659 53.050 0.034 0.000 0.852 27 N CB -0.304 38.193 38.487 0.017 0.000 1.003 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.039 122.321 121.300 -0.030 0.000 2.388 28 W HA -0.046 4.614 4.660 -0.000 0.000 0.294 28 W C 2.309 178.793 176.519 -0.059 0.000 1.212 28 W CA 0.084 57.314 57.345 -0.193 0.000 1.271 28 W CB -0.520 28.821 29.460 -0.198 0.000 1.126 28 W HN -0.179 nan 8.180 nan 0.000 0.535 29 V N -0.656 119.466 119.914 0.347 0.000 2.379 29 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 29 V C 2.123 178.489 176.094 0.453 0.000 1.044 29 V CA 1.601 64.160 62.300 0.433 0.000 1.036 29 V CB -1.136 30.978 31.823 0.484 0.000 0.664 29 V HN 0.397 nan 8.190 nan 0.000 0.453 30 c N 0.087 118.842 118.600 0.258 0.000 2.413 30 c HA -0.199 4.371 4.570 -0.000 0.000 0.276 30 c C 2.826 177.048 174.090 0.219 0.000 1.248 30 c CA 1.674 58.058 56.329 0.091 0.000 1.742 30 c CB -0.758 41.586 42.510 -0.277 0.000 2.017 30 c HN 0.601 nan 8.230 nan 0.000 0.481 31 M N 1.116 120.811 119.600 0.158 0.000 2.117 31 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 31 M C 2.289 178.599 176.300 0.017 0.000 1.065 31 M CA 2.434 57.777 55.300 0.072 0.000 1.114 31 M CB -1.018 31.392 32.600 -0.317 0.000 1.361 31 M HN 0.462 nan 8.290 nan 0.000 0.408 32 A N 0.091 122.947 122.820 0.061 0.000 1.898 32 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 32 A C 2.004 179.412 177.584 -0.294 0.000 1.181 32 A CA 1.920 53.991 52.037 0.056 0.000 0.620 32 A CB -0.875 18.285 19.000 0.267 0.000 0.819 32 A HN 0.723 nan 8.150 nan 0.000 0.442 33 E N -1.278 118.589 120.200 -0.556 0.000 2.049 33 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 33 E C 1.699 177.870 176.600 -0.715 0.000 1.007 33 E CA 1.899 57.612 56.400 -1.144 0.000 0.809 33 E CB -0.299 28.937 29.700 -0.773 0.000 0.749 33 E HN 0.736 nan 8.360 nan 0.000 0.450 34 Y N 0.293 120.480 120.300 -0.190 0.000 2.420 34 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 34 Y C 2.340 178.222 175.900 -0.030 0.000 1.119 34 Y CA 0.636 58.679 58.100 -0.095 0.000 1.229 34 Y CB 0.287 38.754 38.460 0.012 0.000 1.026 34 Y HN 0.051 nan 8.280 nan 0.000 0.554 35 E N -0.360 119.893 120.200 0.088 0.000 2.072 35 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 35 E C 1.775 178.398 176.600 0.039 0.000 0.982 35 E CA 1.694 58.156 56.400 0.104 0.000 0.803 35 E CB -0.149 29.629 29.700 0.130 0.000 0.755 35 E HN 0.454 nan 8.360 nan 0.000 0.453 36 S N -1.135 114.536 115.700 -0.049 0.000 2.817 36 S HA 0.057 4.527 4.470 -0.000 0.000 0.262 36 S C 0.434 174.975 174.600 -0.099 0.000 1.051 36 S CA 0.107 58.282 58.200 -0.042 0.000 1.185 36 S CB -0.133 63.054 63.200 -0.022 0.000 1.152 36 S HN 0.291 nan 8.310 nan 0.000 0.653 37 N N 1.140 119.691 118.700 -0.247 0.000 2.740 37 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 37 N C -0.544 174.865 175.510 -0.169 0.000 1.062 37 N CA 0.713 53.572 53.050 -0.319 0.000 0.704 37 N CB -1.621 36.773 38.487 -0.154 0.000 0.968 37 N HN 0.650 nan 8.380 nan 0.000 0.547 38 F N -3.666 116.281 119.950 -0.006 0.000 3.006 38 F HA -0.300 4.227 4.527 -0.000 0.000 0.289 38 F C 0.696 176.539 175.800 0.071 0.000 0.772 38 F CA 0.666 58.681 58.000 0.026 0.000 1.162 38 F CB -1.755 37.289 39.000 0.074 0.000 1.382 38 F HN 0.327 nan 8.300 nan 0.000 0.406 39 N N 1.104 119.891 118.700 0.145 0.000 2.426 39 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 39 N C 1.014 176.586 175.510 0.103 0.000 1.002 39 N CA 0.420 53.548 53.050 0.129 0.000 0.942 39 N CB 1.353 39.892 38.487 0.087 0.000 1.112 39 N HN 0.170 nan 8.380 nan 0.000 0.499 40 T N 0.863 115.495 114.554 0.131 0.000 3.035 40 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 40 T C 1.010 175.788 174.700 0.129 0.000 1.109 40 T CA 1.093 63.258 62.100 0.110 0.000 1.119 40 T CB 0.012 68.966 68.868 0.143 0.000 0.900 40 T HN 0.441 nan 8.240 nan 0.000 0.503 41 Q N 1.007 120.883 119.800 0.126 0.000 2.320 41 Q HA 0.563 4.903 4.340 -0.000 0.000 0.201 41 Q C 0.799 176.905 176.000 0.177 0.000 0.910 41 Q CA 0.007 55.900 55.803 0.150 0.000 0.946 41 Q CB 0.031 28.835 28.738 0.111 0.000 1.062 41 Q HN 0.727 nan 8.270 nan 0.000 0.503 42 A N 0.753 123.663 122.820 0.149 0.000 2.498 42 A HA 0.331 4.651 4.320 -0.000 0.000 0.239 42 A C -0.601 177.103 177.584 0.200 0.000 1.068 42 A CA 0.292 52.414 52.037 0.141 0.000 0.766 42 A CB 0.007 19.057 19.000 0.084 0.000 1.003 42 A HN 0.366 nan 8.150 nan 0.000 0.497 43 F N 1.993 121.944 119.950 0.002 0.000 2.630 43 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 43 F C -0.770 174.984 175.800 -0.076 0.000 1.184 43 F CA -0.519 57.434 58.000 -0.079 0.000 1.011 43 F CB 1.502 40.457 39.000 -0.075 0.000 1.268 43 F HN 0.671 nan 8.300 nan 0.000 0.480 44 N N 4.386 122.658 118.700 -0.715 0.000 2.491 44 N HA 0.536 5.276 4.740 -0.000 0.000 0.274 44 N C -0.280 174.895 175.510 -0.559 0.000 1.023 44 N CA -0.513 52.311 53.050 -0.377 0.000 0.902 44 N CB 1.424 39.808 38.487 -0.172 0.000 1.267 44 N HN 0.862 nan 8.380 nan 0.000 0.503 45 G N 1.338 109.956 108.800 -0.302 0.000 2.580 45 G HA2 0.143 4.103 3.960 -0.000 0.000 0.278 45 G HA3 0.143 4.103 3.960 -0.000 0.000 0.278 45 G C 0.175 175.004 174.900 -0.118 0.000 1.212 45 G CA -0.575 44.418 45.100 -0.179 0.000 0.939 45 G HN 0.675 nan 8.290 nan 0.000 0.513 46 R N 0.856 121.289 120.500 -0.111 0.000 2.018 46 R HA -0.256 4.084 4.340 -0.000 0.000 0.154 46 R C 0.689 176.966 176.300 -0.039 0.000 0.358 46 R CA 1.458 57.511 56.100 -0.078 0.000 0.400 46 R CB -1.086 29.177 30.300 -0.062 0.000 1.667 46 R HN 0.858 nan 8.270 nan 0.000 0.560 47 N N -2.260 116.423 118.700 -0.029 0.000 2.512 47 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 47 N C 0.204 175.712 175.510 -0.003 0.000 1.442 47 N CA 0.718 53.750 53.050 -0.030 0.000 2.626 47 N CB -1.327 37.124 38.487 -0.060 0.000 1.731 47 N HN 0.050 nan 8.380 nan 0.000 0.772 48 S N -1.227 114.475 115.700 0.004 0.000 2.589 48 S HA 0.398 4.868 4.470 -0.000 0.000 0.235 48 S C 0.244 174.845 174.600 0.002 0.000 1.051 48 S CA 0.603 58.810 58.200 0.013 0.000 0.978 48 S CB -0.135 63.085 63.200 0.033 0.000 0.929 48 S HN 0.508 nan 8.310 nan 0.000 0.523 49 N N 0.491 119.182 118.700 -0.014 0.000 2.742 49 N HA 0.376 5.116 4.740 -0.000 0.000 0.233 49 N C 1.369 176.853 175.510 -0.044 0.000 1.033 49 N CA 1.070 54.105 53.050 -0.025 0.000 0.993 49 N CB -0.159 38.309 38.487 -0.032 0.000 1.544 49 N HN 0.457 nan 8.380 nan 0.000 0.459 50 G N 0.668 109.421 108.800 -0.078 0.000 4.220 50 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.197 50 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.197 50 G C 0.183 174.920 174.900 -0.270 0.000 1.518 50 G CA 0.328 45.358 45.100 -0.116 0.000 0.955 50 G HN 0.626 nan 8.290 nan 0.000 0.353 51 S N 0.499 116.076 115.700 -0.205 0.000 2.614 51 S HA 0.597 5.067 4.470 -0.000 0.000 0.251 51 S C 0.252 174.713 174.600 -0.231 0.000 1.388 51 S CA 1.324 59.409 58.200 -0.191 0.000 0.973 51 S CB 1.211 64.401 63.200 -0.017 0.000 0.926 51 S HN 1.300 nan 8.310 nan 0.000 0.580 52 S N 0.159 115.834 115.700 -0.042 0.000 2.579 52 S HA 0.490 4.960 4.470 -0.000 0.000 0.272 52 S C -1.971 172.551 174.600 -0.130 0.000 1.141 52 S CA -0.921 57.138 58.200 -0.236 0.000 0.843 52 S CB 1.566 64.461 63.200 -0.508 0.000 1.122 52 S HN 0.766 nan 8.310 nan 0.000 0.468 53 D N 1.358 121.557 120.400 -0.336 0.000 2.233 53 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 53 D C -1.216 174.941 176.300 -0.239 0.000 1.074 53 D CA 0.094 54.038 54.000 -0.095 0.000 0.838 53 D CB 0.813 41.600 40.800 -0.021 0.000 1.124 53 D HN 0.360 nan 8.370 nan 0.000 0.475 54 Y N 0.478 120.851 120.300 0.122 0.000 2.429 54 Y HA 0.520 5.070 4.550 -0.000 0.000 0.342 54 Y C 1.223 177.233 175.900 0.183 0.000 1.004 54 Y CA -0.268 57.961 58.100 0.214 0.000 1.075 54 Y CB 2.123 40.820 38.460 0.395 0.000 1.214 54 Y HN 0.642 nan 8.280 nan 0.000 0.455 55 G N 1.874 110.861 108.800 0.312 0.000 2.693 55 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 55 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 55 G C 0.599 175.505 174.900 0.010 0.000 1.354 55 G CA -0.047 45.154 45.100 0.169 0.000 0.873 55 G HN 0.883 nan 8.290 nan 0.000 0.562 56 I N -0.987 119.475 120.570 -0.180 0.000 2.454 56 I HA 0.037 4.207 4.170 -0.000 0.000 0.254 56 I C 1.692 177.621 176.117 -0.312 0.000 1.156 56 I CA 1.626 62.727 61.300 -0.332 0.000 1.433 56 I CB -0.147 37.522 38.000 -0.552 0.000 1.082 56 I HN 0.358 nan 8.210 nan 0.000 0.432 57 F N 0.858 120.764 119.950 -0.074 0.000 2.639 57 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 57 F C 0.680 176.570 175.800 0.150 0.000 1.097 57 F CA -0.822 57.126 58.000 -0.087 0.000 1.294 57 F CB -0.528 38.379 39.000 -0.155 0.000 1.027 57 F HN -0.001 nan 8.300 nan 0.000 0.550 58 Q N 1.279 121.224 119.800 0.243 0.000 2.443 58 Q HA -0.205 4.135 4.340 -0.000 0.000 0.337 58 Q C -0.448 175.730 176.000 0.296 0.000 1.401 58 Q CA 0.539 56.485 55.803 0.239 0.000 0.943 58 Q CB -1.770 27.095 28.738 0.211 0.000 1.177 58 Q HN 0.463 nan 8.270 nan 0.000 0.394 59 L N 0.905 122.288 121.223 0.266 0.000 2.319 59 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 59 L C 1.236 178.396 176.870 0.483 0.000 1.099 59 L CA -0.061 54.943 54.840 0.273 0.000 0.828 59 L CB 0.517 42.576 42.059 0.000 0.000 1.150 59 L HN 0.189 nan 8.230 nan 0.000 0.442 60 N N 1.173 120.214 118.700 0.569 0.000 2.529 60 N HA 0.029 4.769 4.740 -0.000 0.000 0.278 60 N C 0.693 176.502 175.510 0.498 0.000 1.146 60 N CA -0.091 53.264 53.050 0.510 0.000 0.980 60 N CB 1.452 40.237 38.487 0.498 0.000 1.124 60 N HN 0.688 nan 8.380 nan 0.000 0.458 61 S N 2.221 118.163 115.700 0.403 0.000 2.605 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 61 S C 1.297 175.945 174.600 0.081 0.000 0.958 61 S CA 0.000 58.386 58.200 0.310 0.000 0.919 61 S CB 0.169 63.668 63.200 0.498 0.000 0.780 61 S HN 0.675 nan 8.310 nan 0.000 0.507 62 K N 0.026 120.364 120.400 -0.104 0.000 2.242 62 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 62 K C 0.969 177.124 176.600 -0.742 0.000 1.050 62 K CA 0.581 56.580 56.287 -0.481 0.000 0.981 62 K CB -0.004 32.049 32.500 -0.746 0.000 0.795 62 K HN 0.561 nan 8.250 nan 0.000 0.477 63 W N -1.075 120.082 121.300 -0.239 0.000 2.728 63 W HA 0.130 4.790 4.660 0.000 0.000 0.270 63 W C 1.475 177.585 176.519 -0.681 0.000 1.150 63 W CA -0.358 56.596 57.345 -0.652 0.000 1.518 63 W CB -0.206 28.525 29.460 -1.215 0.000 1.069 63 W HN 0.026 nan 8.180 nan 0.000 0.590 64 W N -0.410 121.079 121.300 0.314 0.000 2.808 64 W HA 0.238 4.898 4.660 -0.000 0.000 0.266 64 W C 0.696 177.357 176.519 0.238 0.000 1.247 64 W CA 0.023 57.526 57.345 0.263 0.000 1.440 64 W CB -0.088 29.530 29.460 0.264 0.000 1.040 64 W HN -0.289 nan 8.180 nan 0.000 0.606 65 c N -1.369 117.445 118.600 0.357 0.000 3.323 65 c HA 0.679 5.249 4.570 -0.000 0.000 0.324 65 c C -0.700 173.418 174.090 0.047 0.000 1.428 65 c CA -1.636 54.811 56.329 0.196 0.000 1.368 65 c CB 1.364 44.003 42.510 0.216 0.000 1.731 65 c HN 0.037 nan 8.230 nan 0.000 0.455 66 K N 1.207 121.576 120.400 -0.051 0.000 2.206 66 K HA 0.683 5.003 4.320 -0.000 0.000 0.264 66 K C -0.341 176.165 176.600 -0.156 0.000 0.967 66 K CA 0.226 56.460 56.287 -0.088 0.000 0.844 66 K CB 1.560 34.011 32.500 -0.083 0.000 1.099 66 K HN 0.881 nan 8.250 nan 0.000 0.441 67 S N 2.010 117.600 115.700 -0.183 0.000 2.806 67 S HA 0.243 4.713 4.470 -0.000 0.000 0.315 67 S C 0.584 175.003 174.600 -0.301 0.000 1.127 67 S CA -0.691 57.334 58.200 -0.293 0.000 0.918 67 S CB 1.393 64.299 63.200 -0.489 0.000 1.240 67 S HN 0.782 nan 8.310 nan 0.000 0.552 68 N N 0.950 119.463 118.700 -0.310 0.000 2.051 68 N HA -0.048 4.692 4.740 -0.000 0.000 0.192 68 N C 1.720 177.165 175.510 -0.108 0.000 1.049 68 N CA 1.920 54.883 53.050 -0.144 0.000 0.845 68 N CB -0.158 38.298 38.487 -0.050 0.000 1.031 68 N HN 0.428 nan 8.380 nan 0.000 0.425 69 S N -0.521 115.135 115.700 -0.073 0.000 2.503 69 S HA 0.008 4.478 4.470 -0.000 0.000 0.215 69 S C -0.452 174.240 174.600 0.153 0.000 1.003 69 S CA -0.387 57.873 58.200 0.100 0.000 0.910 69 S CB -0.253 63.076 63.200 0.215 0.000 0.790 69 S HN 0.389 nan 8.310 nan 0.000 0.514 70 H N 2.417 121.506 119.070 0.033 0.000 2.724 70 H HA 0.523 5.079 4.556 -0.000 0.000 0.278 70 H C 0.424 175.738 175.328 -0.022 0.000 1.159 70 H CA -0.528 55.524 56.048 0.007 0.000 1.254 70 H CB -0.155 29.626 29.762 0.031 0.000 1.412 70 H HN 0.295 nan 8.280 nan 0.000 0.488 71 S N 2.819 118.522 115.700 0.005 0.000 2.563 71 S HA 0.183 4.653 4.470 -0.000 0.000 0.269 71 S C 0.387 174.937 174.600 -0.084 0.000 1.364 71 S CA -0.099 58.072 58.200 -0.049 0.000 1.010 71 S CB 0.865 64.035 63.200 -0.051 0.000 0.877 71 S HN 0.653 nan 8.310 nan 0.000 0.549 72 S N -0.088 115.551 115.700 -0.102 0.000 2.533 72 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 72 S C 0.682 175.203 174.600 -0.132 0.000 1.143 72 S CA -0.151 57.964 58.200 -0.141 0.000 0.891 72 S CB 1.005 64.150 63.200 -0.092 0.000 1.105 72 S HN 1.411 nan 8.310 nan 0.000 0.468 73 A N 3.323 126.034 122.820 -0.183 0.000 1.986 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 73 A C 1.187 178.744 177.584 -0.046 0.000 1.171 73 A CA 2.127 54.100 52.037 -0.106 0.000 0.640 73 A CB -1.022 17.924 19.000 -0.090 0.000 0.811 73 A HN 1.490 nan 8.150 nan 0.000 0.451 74 N N -2.507 116.174 118.700 -0.032 0.000 2.721 74 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 74 N C 0.662 176.229 175.510 0.095 0.000 1.072 74 N CA 1.409 54.483 53.050 0.040 0.000 0.710 74 N CB -1.496 36.998 38.487 0.013 0.000 0.993 74 N HN 0.698 nan 8.380 nan 0.000 0.547 75 A N -1.119 121.766 122.820 0.108 0.000 2.084 75 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 75 A C 2.283 180.047 177.584 0.301 0.000 1.161 75 A CA 1.599 53.750 52.037 0.191 0.000 0.653 75 A CB -0.499 18.605 19.000 0.174 0.000 0.802 75 A HN 0.655 nan 8.150 nan 0.000 0.457 76 c N -0.446 118.368 118.600 0.356 0.000 2.791 76 c HA 0.207 4.777 4.570 -0.000 0.000 0.270 76 c C 0.444 174.650 174.090 0.193 0.000 1.257 76 c CA -0.363 56.156 56.329 0.317 0.000 1.699 76 c CB -1.328 41.451 42.510 0.449 0.000 1.904 76 c HN 0.714 nan 8.230 nan 0.000 0.603 77 N N 1.229 120.011 118.700 0.137 0.000 2.671 77 N HA -0.188 4.552 4.740 -0.000 0.000 0.261 77 N C -0.651 174.871 175.510 0.020 0.000 1.053 77 N CA 1.047 54.135 53.050 0.064 0.000 0.732 77 N CB -0.933 37.587 38.487 0.056 0.000 0.887 77 N HN 0.667 nan 8.380 nan 0.000 0.546 78 I N -0.402 120.159 120.570 -0.015 0.000 2.882 78 I HA 0.213 4.383 4.170 -0.000 0.000 0.298 78 I C -0.932 175.071 176.117 -0.189 0.000 1.462 78 I CA -0.776 60.455 61.300 -0.114 0.000 1.000 78 I CB 1.629 39.533 38.000 -0.160 0.000 1.340 78 I HN -0.127 nan 8.210 nan 0.000 0.462 79 M N 5.087 124.541 119.600 -0.243 0.000 2.146 79 M HA 0.168 4.648 4.480 -0.000 0.000 0.352 79 M C 1.096 177.126 176.300 -0.450 0.000 1.343 79 M CA -0.041 55.099 55.300 -0.266 0.000 1.115 79 M CB 0.301 32.780 32.600 -0.203 0.000 1.657 79 M HN 0.800 nan 8.290 nan 0.000 0.471 80 c N 1.361 119.678 118.600 -0.471 0.000 2.391 80 c HA -0.233 4.337 4.570 -0.000 0.000 0.276 80 c C 2.889 176.590 174.090 -0.648 0.000 1.191 80 c CA 1.774 57.680 56.329 -0.706 0.000 1.808 80 c CB -1.178 40.675 42.510 -1.095 0.000 2.095 80 c HN 1.019 nan 8.230 nan 0.000 0.478 81 S N 0.401 115.847 115.700 -0.422 0.000 2.407 81 S HA -0.257 4.213 4.470 -0.000 0.000 0.235 81 S C 1.804 176.318 174.600 -0.143 0.000 1.036 81 S CA 1.749 59.841 58.200 -0.179 0.000 1.013 81 S CB -0.412 62.718 63.200 -0.118 0.000 0.820 81 S HN 0.685 nan 8.310 nan 0.000 0.476 82 K N -0.435 119.788 120.400 -0.295 0.000 2.288 82 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 82 K C 1.096 177.676 176.600 -0.034 0.000 1.048 82 K CA 0.701 56.865 56.287 -0.205 0.000 0.956 82 K CB -0.294 32.037 32.500 -0.280 0.000 0.746 82 K HN 0.501 nan 8.250 nan 0.000 0.461 83 F N 0.490 120.463 119.950 0.039 0.000 2.780 83 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 83 F C 1.621 177.495 175.800 0.123 0.000 1.146 83 F CA 0.363 58.413 58.000 0.082 0.000 1.428 83 F CB -0.277 38.800 39.000 0.130 0.000 1.115 83 F HN -0.109 nan 8.300 nan 0.000 0.583 84 L N -0.886 120.509 121.223 0.286 0.000 2.628 84 L HA 0.125 4.465 4.340 -0.000 0.000 0.229 84 L C 0.004 176.965 176.870 0.151 0.000 1.137 84 L CA -0.080 54.905 54.840 0.242 0.000 0.909 84 L CB -0.334 41.884 42.059 0.265 0.000 1.137 84 L HN -0.171 nan 8.230 nan 0.000 0.470 85 D N -0.061 120.417 120.400 0.130 0.000 2.354 85 D HA 0.040 4.680 4.640 -0.000 0.000 0.247 85 D C 0.831 177.189 176.300 0.098 0.000 1.138 85 D CA -0.233 53.821 54.000 0.089 0.000 0.958 85 D CB 1.068 41.910 40.800 0.070 0.000 1.144 85 D HN -0.033 nan 8.370 nan 0.000 0.458 86 D N -0.364 120.078 120.400 0.071 0.000 2.149 86 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 86 D C 0.633 176.997 176.300 0.106 0.000 0.972 86 D CA 0.641 54.681 54.000 0.067 0.000 0.835 86 D CB 0.160 40.967 40.800 0.012 0.000 0.966 86 D HN 0.317 nan 8.370 nan 0.000 0.476 87 N N 1.491 120.244 118.700 0.088 0.000 2.497 87 N HA 0.022 4.762 4.740 -0.000 0.000 0.268 87 N C 0.813 176.393 175.510 0.116 0.000 1.171 87 N CA -0.060 53.053 53.050 0.104 0.000 0.948 87 N CB 1.116 39.644 38.487 0.069 0.000 1.069 87 N HN 0.098 nan 8.380 nan 0.000 0.460 88 I N 0.115 120.754 120.570 0.115 0.000 3.891 88 I HA 0.233 4.403 4.170 -0.000 0.000 0.331 88 I C 0.232 176.367 176.117 0.031 0.000 1.406 88 I CA -0.398 60.922 61.300 0.033 0.000 1.139 88 I CB 0.198 38.124 38.000 -0.123 0.000 1.056 88 I HN 0.174 nan 8.210 nan 0.000 0.399 89 D N 2.279 122.710 120.400 0.052 0.000 2.149 89 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 89 D C 1.545 177.886 176.300 0.068 0.000 0.990 89 D CA 1.472 55.494 54.000 0.037 0.000 0.839 89 D CB -0.056 40.762 40.800 0.030 0.000 0.948 89 D HN 0.442 nan 8.370 nan 0.000 0.460 90 D N 0.516 120.994 120.400 0.130 0.000 2.097 90 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 90 D C 1.513 178.003 176.300 0.317 0.000 0.984 90 D CA 0.850 54.985 54.000 0.226 0.000 0.826 90 D CB -0.391 40.583 40.800 0.290 0.000 0.973 90 D HN 0.225 nan 8.370 nan 0.000 0.460 91 D N 0.623 121.185 120.400 0.270 0.000 2.116 91 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 91 D C 2.165 178.549 176.300 0.140 0.000 0.998 91 D CA 0.728 54.745 54.000 0.028 0.000 0.836 91 D CB -0.225 40.488 40.800 -0.144 0.000 0.951 91 D HN 0.236 nan 8.370 nan 0.000 0.449 92 I N 0.917 121.567 120.570 0.132 0.000 2.163 92 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 92 I C 2.473 178.471 176.117 -0.197 0.000 1.085 92 I CA 1.103 62.378 61.300 -0.042 0.000 1.347 92 I CB -0.382 37.550 38.000 -0.113 0.000 1.044 92 I HN -0.000 nan 8.210 nan 0.000 0.408 93 A N -0.270 122.495 122.820 -0.092 0.000 1.908 93 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 93 A C 2.533 180.085 177.584 -0.053 0.000 1.181 93 A CA 2.106 54.095 52.037 -0.080 0.000 0.627 93 A CB -1.319 17.687 19.000 0.010 0.000 0.818 93 A HN 0.639 nan 8.150 nan 0.000 0.445 94 c N -1.013 117.595 118.600 0.013 0.000 2.466 94 c HA 0.221 4.791 4.570 -0.000 0.000 0.278 94 c C 3.173 177.165 174.090 -0.163 0.000 1.288 94 c CA 1.000 57.332 56.329 0.005 0.000 1.722 94 c CB -1.289 41.300 42.510 0.132 0.000 2.017 94 c HN 0.686 nan 8.230 nan 0.000 0.488 95 A N 0.455 123.166 122.820 -0.182 0.000 1.940 95 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 95 A C 2.181 179.653 177.584 -0.187 0.000 1.176 95 A CA 1.915 53.849 52.037 -0.172 0.000 0.631 95 A CB -0.633 18.042 19.000 -0.540 0.000 0.814 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.992 119.180 120.400 -0.381 0.000 2.103 96 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 96 K C 2.304 178.903 176.600 -0.001 0.000 1.048 96 K CA 1.743 57.802 56.287 -0.379 0.000 0.930 96 K CB -0.120 31.951 32.500 -0.715 0.000 0.716 96 K HN 0.446 nan 8.250 nan 0.000 0.444 97 R N 0.853 121.311 120.500 -0.071 0.000 2.100 97 R HA -0.033 4.307 4.340 -0.000 0.000 0.220 97 R C 1.872 178.094 176.300 -0.129 0.000 1.091 97 R CA 0.911 57.003 56.100 -0.013 0.000 0.986 97 R CB -0.410 29.930 30.300 0.066 0.000 0.888 97 R HN -0.090 nan 8.270 nan 0.000 0.444 98 V N 0.169 119.819 119.914 -0.440 0.000 2.287 98 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 98 V C 2.205 178.072 176.094 -0.378 0.000 1.053 98 V CA 1.907 63.723 62.300 -0.808 0.000 1.027 98 V CB -0.570 30.540 31.823 -1.187 0.000 0.646 98 V HN 0.322 nan 8.190 nan 0.000 0.447 99 V N -0.173 119.643 119.914 -0.163 0.000 2.913 99 V HA -0.199 3.921 4.120 -0.000 0.000 0.260 99 V C 2.327 178.312 176.094 -0.183 0.000 1.098 99 V CA 1.788 64.046 62.300 -0.070 0.000 1.121 99 V CB -0.554 31.417 31.823 0.246 0.000 0.714 99 V HN 0.579 nan 8.190 nan 0.000 0.487 100 K N -0.175 120.081 120.400 -0.239 0.000 2.362 100 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 100 K C 0.513 177.107 176.600 -0.009 0.000 1.046 100 K CA 0.352 56.501 56.287 -0.230 0.000 0.952 100 K CB -0.149 32.292 32.500 -0.099 0.000 0.753 100 K HN 0.497 nan 8.250 nan 0.000 0.466 101 D N 0.575 120.980 120.400 0.009 0.000 2.361 101 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 101 D C -1.561 174.758 176.300 0.031 0.000 1.200 101 D CA -1.690 52.330 54.000 0.034 0.000 0.915 101 D CB 0.523 41.349 40.800 0.044 0.000 1.170 101 D HN -0.191 nan 8.370 nan 0.000 0.444 102 P HA -0.057 nan 4.420 nan 0.000 0.218 102 P C 0.420 177.734 177.300 0.025 0.000 1.149 102 P CA 1.026 64.142 63.100 0.026 0.000 0.817 102 P CB 0.231 31.931 31.700 -0.000 0.000 0.785 103 N N -1.270 117.425 118.700 -0.009 0.000 2.515 103 N HA 0.097 4.837 4.740 -0.000 0.000 0.185 103 N C 1.150 176.659 175.510 -0.003 0.000 1.109 103 N CA 0.835 53.878 53.050 -0.012 0.000 0.903 103 N CB -0.269 38.179 38.487 -0.065 0.000 0.969 103 N HN 0.053 nan 8.380 nan 0.000 0.450 104 G N 0.993 109.798 108.800 0.009 0.000 2.566 104 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.280 104 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.280 104 G C 0.784 175.538 174.900 -0.244 0.000 1.225 104 G CA 0.298 45.424 45.100 0.043 0.000 0.966 104 G HN 0.199 nan 8.290 nan 0.000 0.560 105 M N 0.693 119.916 119.600 -0.627 0.000 2.629 105 M HA -0.022 4.458 4.480 -0.000 0.000 0.257 105 M C 2.482 178.556 176.300 -0.375 0.000 1.071 105 M CA 1.492 56.237 55.300 -0.925 0.000 1.077 105 M CB -0.242 30.902 32.600 -2.426 0.000 1.423 105 M HN 0.393 nan 8.290 nan 0.000 0.508 106 S N 0.708 116.365 115.700 -0.071 0.000 2.547 106 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 106 S C 1.939 176.553 174.600 0.023 0.000 0.980 106 S CA 0.778 59.090 58.200 0.186 0.000 0.941 106 S CB -0.209 63.106 63.200 0.192 0.000 0.763 106 S HN 0.579 nan 8.310 nan 0.000 0.532 107 A N 0.661 123.369 122.820 -0.187 0.000 2.019 107 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 107 A C 0.597 177.950 177.584 -0.385 0.000 1.164 107 A CA 0.532 52.344 52.037 -0.375 0.000 0.644 107 A CB -0.178 18.395 19.000 -0.711 0.000 0.805 107 A HN 0.595 nan 8.150 nan 0.000 0.449 108 W N 0.384 121.658 121.300 -0.043 0.000 2.311 108 W HA 0.383 5.043 4.660 -0.000 0.000 0.317 108 W C 0.640 177.225 176.519 0.110 0.000 1.065 108 W CA -0.902 56.457 57.345 0.024 0.000 1.364 108 W CB 0.872 30.324 29.460 -0.013 0.000 1.233 108 W HN -0.005 nan 8.180 nan 0.000 0.409 109 V N 3.665 123.717 119.914 0.231 0.000 2.392 109 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 109 V C 2.236 178.421 176.094 0.151 0.000 1.059 109 V CA 2.580 64.974 62.300 0.157 0.000 1.051 109 V CB -0.925 30.953 31.823 0.092 0.000 0.658 109 V HN 0.663 nan 8.190 nan 0.000 0.455 110 A N -1.327 121.631 122.820 0.231 0.000 2.066 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 110 A C 1.880 179.565 177.584 0.169 0.000 1.157 110 A CA 1.251 53.419 52.037 0.218 0.000 0.670 110 A CB -0.687 18.502 19.000 0.313 0.000 0.804 110 A HN 0.750 nan 8.150 nan 0.000 0.453 111 W N 0.628 121.962 121.300 0.056 0.000 2.379 111 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 111 W C 1.827 178.290 176.519 -0.092 0.000 1.200 111 W CA 2.093 59.418 57.345 -0.034 0.000 1.297 111 W CB -0.398 29.035 29.460 -0.044 0.000 1.140 111 W HN 0.072 nan 8.180 nan 0.000 0.507 112 V N 1.664 121.555 119.914 -0.038 0.000 2.324 112 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 112 V C 2.322 178.184 176.094 -0.387 0.000 1.060 112 V CA 2.523 64.664 62.300 -0.265 0.000 1.042 112 V CB -0.958 30.858 31.823 -0.011 0.000 0.650 112 V HN 0.196 nan 8.190 nan 0.000 0.450 113 K N -1.429 118.754 120.400 -0.362 0.000 2.116 113 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 113 K C 1.837 177.962 176.600 -0.791 0.000 1.052 113 K CA 1.071 57.013 56.287 -0.575 0.000 0.952 113 K CB -0.056 32.048 32.500 -0.660 0.000 0.729 113 K HN 0.552 nan 8.250 nan 0.000 0.446 114 H N -2.285 116.502 119.070 -0.471 0.000 3.058 114 H HA 0.208 4.764 4.556 -0.000 0.000 0.266 114 H C 1.098 176.000 175.328 -0.709 0.000 1.135 114 H CA 0.019 55.613 56.048 -0.757 0.000 1.174 114 H CB 0.707 29.631 29.762 -1.398 0.000 1.581 114 H HN 0.149 nan 8.280 nan 0.000 0.553 115 c N -0.831 117.427 118.600 -0.570 0.000 3.123 115 c HA 0.080 4.650 4.570 -0.000 0.000 0.536 115 c C 2.596 176.250 174.090 -0.728 0.000 1.281 115 c CA -0.106 55.870 56.329 -0.588 0.000 2.595 115 c CB 0.667 42.853 42.510 -0.540 0.000 3.423 115 c HN 0.359 nan 8.230 nan 0.000 0.496 116 K N 1.694 121.403 120.400 -1.153 0.000 2.097 116 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 116 K C 1.690 177.988 176.600 -0.503 0.000 1.049 116 K CA 2.020 57.650 56.287 -1.095 0.000 0.933 116 K CB -0.476 31.213 32.500 -1.352 0.000 0.717 116 K HN 0.501 nan 8.250 nan 0.000 0.442 117 G N 0.988 109.536 108.800 -0.421 0.000 2.920 117 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 117 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 117 G C -0.085 174.701 174.900 -0.189 0.000 1.159 117 G CA -0.126 44.820 45.100 -0.257 0.000 0.784 117 G HN 0.144 nan 8.290 nan 0.000 0.535 118 K N 0.752 121.029 120.400 -0.205 0.000 2.156 118 K HA 0.203 4.523 4.320 -0.000 0.000 0.250 118 K C -1.315 175.232 176.600 -0.088 0.000 0.955 118 K CA -0.808 55.396 56.287 -0.138 0.000 0.855 118 K CB 1.769 34.173 32.500 -0.159 0.000 1.101 118 K HN -0.111 nan 8.250 nan 0.000 0.434 119 D N 3.138 123.511 120.400 -0.045 0.000 2.344 119 D HA 0.055 4.695 4.640 -0.000 0.000 0.253 119 D C 0.227 176.536 176.300 0.016 0.000 1.255 119 D CA 0.022 54.016 54.000 -0.010 0.000 0.894 119 D CB 0.384 41.186 40.800 0.003 0.000 1.067 119 D HN 0.384 nan 8.370 nan 0.000 0.492 120 L N 3.020 124.256 121.223 0.021 0.000 2.741 120 L HA 0.014 4.354 4.340 -0.000 0.000 0.237 120 L C 2.162 179.108 176.870 0.128 0.000 1.178 120 L CA -0.104 54.777 54.840 0.067 0.000 0.973 120 L CB -0.084 41.978 42.059 0.005 0.000 1.255 120 L HN 0.325 nan 8.230 nan 0.000 0.498 121 S N -0.424 115.332 115.700 0.092 0.000 2.442 121 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 121 S C 1.632 176.296 174.600 0.106 0.000 1.007 121 S CA 0.828 59.081 58.200 0.088 0.000 0.965 121 S CB -0.015 63.220 63.200 0.058 0.000 0.773 121 S HN 0.263 nan 8.310 nan 0.000 0.504 122 K N -0.308 120.168 120.400 0.125 0.000 2.374 122 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 122 K C 0.941 177.627 176.600 0.145 0.000 1.040 122 K CA -0.104 56.250 56.287 0.111 0.000 1.085 122 K CB -0.532 32.019 32.500 0.084 0.000 0.873 122 K HN 0.529 nan 8.250 nan 0.000 0.539 123 Y N 1.357 121.697 120.300 0.065 0.000 2.181 123 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 123 Y C 1.213 177.161 175.900 0.079 0.000 1.146 123 Y CA 1.586 59.736 58.100 0.083 0.000 1.164 123 Y CB 0.070 38.593 38.460 0.105 0.000 0.982 123 Y HN -0.080 nan 8.280 nan 0.000 0.515 124 L N -0.109 121.159 121.223 0.075 0.000 2.685 124 L HA 0.264 4.604 4.340 -0.000 0.000 0.233 124 L C 2.167 179.038 176.870 0.002 0.000 1.173 124 L CA 0.336 55.173 54.840 -0.005 0.000 0.961 124 L CB -0.476 41.633 42.059 0.083 0.000 1.217 124 L HN 0.228 nan 8.230 nan 0.000 0.478 125 A N 0.612 123.439 122.820 0.012 0.000 1.969 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 125 A C 2.499 180.079 177.584 -0.007 0.000 1.169 125 A CA 1.866 53.911 52.037 0.014 0.000 0.635 125 A CB -0.364 18.651 19.000 0.025 0.000 0.810 125 A HN 0.502 nan 8.150 nan 0.000 0.445 126 S N -1.255 114.428 115.700 -0.029 0.000 2.474 126 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 126 S C 0.731 175.311 174.600 -0.033 0.000 0.997 126 S CA 0.457 58.638 58.200 -0.032 0.000 0.949 126 S CB -1.257 61.915 63.200 -0.046 0.000 0.766 126 S HN 0.468 nan 8.310 nan 0.000 0.517 127 c N 3.628 122.207 118.600 -0.035 0.000 2.593 127 c HA 0.380 4.950 4.570 -0.000 0.000 0.409 127 c C 0.513 174.597 174.090 -0.011 0.000 1.304 127 c CA -1.147 55.165 56.329 -0.028 0.000 2.007 127 c CB -0.650 41.844 42.510 -0.027 0.000 2.614 127 c HN 0.496 nan 8.230 nan 0.000 0.585 128 N N 3.120 121.813 118.700 -0.011 0.000 2.415 128 N HA 0.456 5.196 4.740 -0.000 0.000 0.246 128 N C -0.520 174.991 175.510 0.002 0.000 1.078 128 N CA -0.186 52.862 53.050 -0.003 0.000 0.942 128 N CB 0.938 39.422 38.487 -0.006 0.000 1.140 128 N HN 0.441 nan 8.380 nan 0.000 0.501 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502