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 3bcp_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.805 122.012 120.200 0.012 0.000 2.452 2 E HA 0.033 4.383 4.350 0.000 0.000 0.261 2 E C -0.102 176.512 176.600 0.023 0.000 0.987 2 E CA 0.238 56.648 56.400 0.017 0.000 0.926 2 E CB 0.647 30.357 29.700 0.016 0.000 0.934 2 E HN 0.467 nan 8.360 nan 0.000 0.452 3 S N 3.395 119.111 115.700 0.027 0.000 2.576 3 S HA 0.251 4.721 4.470 0.000 0.000 0.276 3 S C 1.123 175.751 174.600 0.046 0.000 1.339 3 S CA -0.052 58.167 58.200 0.031 0.000 1.039 3 S CB 1.578 64.795 63.200 0.028 0.000 0.902 3 S HN 0.649 nan 8.310 nan 0.000 0.516 4 A N 3.954 126.801 122.820 0.046 0.000 1.940 4 A HA 0.072 4.393 4.320 0.000 0.000 0.219 4 A C 2.421 180.066 177.584 0.101 0.000 1.176 4 A CA 2.067 54.144 52.037 0.067 0.000 0.631 4 A CB -1.659 17.371 19.000 0.050 0.000 0.814 4 A HN 1.400 nan 8.150 nan 0.000 0.446 5 A N -0.112 122.751 122.820 0.072 0.000 1.858 5 A HA 0.154 4.474 4.320 0.000 0.000 0.216 5 A C 2.552 180.226 177.584 0.149 0.000 1.190 5 A CA 2.235 54.322 52.037 0.083 0.000 0.617 5 A CB -1.220 17.798 19.000 0.030 0.000 0.827 5 A HN 1.178 nan 8.150 nan 0.000 0.443 6 A N -0.353 122.527 122.820 0.099 0.000 1.978 6 A HA -0.211 4.109 4.320 0.000 0.000 0.220 6 A C 2.135 179.778 177.584 0.097 0.000 1.170 6 A CA 2.101 54.192 52.037 0.090 0.000 0.636 6 A CB -0.486 18.545 19.000 0.053 0.000 0.810 6 A HN 0.579 nan 8.150 nan 0.000 0.448 7 K N -1.495 118.967 120.400 0.103 0.000 2.097 7 K HA -0.159 4.161 4.320 0.000 0.000 0.206 7 K C 1.788 178.451 176.600 0.106 0.000 1.049 7 K CA 1.560 57.894 56.287 0.078 0.000 0.933 7 K CB -0.311 32.238 32.500 0.080 0.000 0.717 7 K HN 0.446 nan 8.250 nan 0.000 0.442 8 F N 2.283 122.270 119.950 0.061 0.000 2.134 8 F HA -0.140 4.388 4.527 0.000 0.000 0.299 8 F C 1.839 177.702 175.800 0.106 0.000 1.097 8 F CA 1.586 59.672 58.000 0.144 0.000 1.264 8 F CB 0.072 39.147 39.000 0.125 0.000 1.001 8 F HN 0.119 nan 8.300 nan 0.000 0.479 9 E N 0.072 120.406 120.200 0.224 0.000 2.028 9 E HA -0.259 4.091 4.350 0.000 0.000 0.191 9 E C 2.331 178.905 176.600 -0.044 0.000 0.988 9 E CA 1.201 57.662 56.400 0.102 0.000 0.799 9 E CB -0.406 29.372 29.700 0.129 0.000 0.755 9 E HN 0.377 nan 8.360 nan 0.000 0.447 10 R N 1.108 121.583 120.500 -0.040 0.000 2.103 10 R HA -0.219 4.121 4.340 0.000 0.000 0.242 10 R C 2.112 178.305 176.300 -0.179 0.000 1.142 10 R CA 1.819 57.870 56.100 -0.082 0.000 0.960 10 R CB 0.008 30.274 30.300 -0.057 0.000 0.858 10 R HN 0.220 nan 8.270 nan 0.000 0.439 11 Q N -1.760 117.859 119.800 -0.302 0.000 2.269 11 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 11 Q C 0.843 176.338 176.000 -0.841 0.000 0.946 11 Q CA 0.753 56.212 55.803 -0.574 0.000 0.877 11 Q CB 0.520 28.814 28.738 -0.741 0.000 0.963 11 Q HN 0.584 nan 8.270 nan 0.000 0.472 12 H N -2.032 116.800 119.070 -0.397 0.000 3.233 12 H HA 0.260 4.816 4.556 0.000 0.000 0.263 12 H C -0.012 175.138 175.328 -0.297 0.000 1.168 12 H CA -0.003 55.772 56.048 -0.456 0.000 1.159 12 H CB 0.940 30.153 29.762 -0.916 0.000 1.593 12 H HN 0.091 nan 8.280 nan 0.000 0.580 13 M N 1.177 120.708 119.600 -0.116 0.000 2.336 13 M HA 0.263 4.743 4.480 0.000 0.000 0.342 13 M C -0.571 175.718 176.300 -0.018 0.000 1.128 13 M CA -0.182 55.107 55.300 -0.019 0.000 1.016 13 M CB 1.866 34.494 32.600 0.046 0.000 1.665 13 M HN -0.002 nan 8.290 nan 0.000 0.445 14 D N 0.683 121.084 120.400 0.001 0.000 3.117 14 D HA 0.185 4.825 4.640 0.000 0.000 0.241 14 D C -0.051 176.255 176.300 0.010 0.000 1.385 14 D CA 0.005 54.004 54.000 -0.002 0.000 0.855 14 D CB 0.495 41.287 40.800 -0.014 0.000 1.498 14 D HN 0.455 nan 8.370 nan 0.000 0.584 15 S N -0.335 115.376 115.700 0.018 0.000 2.547 15 S HA 0.068 4.538 4.470 0.000 0.000 0.235 15 S C 1.843 176.452 174.600 0.016 0.000 0.980 15 S CA 0.363 58.576 58.200 0.022 0.000 0.941 15 S CB 0.155 63.372 63.200 0.028 0.000 0.763 15 S HN 0.504 nan 8.310 nan 0.000 0.532 16 G N 3.300 112.106 108.800 0.011 0.000 3.324 16 G HA2 0.064 4.024 3.960 0.000 0.000 0.232 16 G HA3 0.064 4.024 3.960 0.000 0.000 0.232 16 G C 0.257 175.162 174.900 0.009 0.000 1.213 16 G CA -0.370 44.735 45.100 0.009 0.000 1.637 16 G HN 0.792 nan 8.290 nan 0.000 0.572 17 N N -0.459 118.248 118.700 0.012 0.000 2.722 17 N HA -0.260 4.480 4.740 0.000 0.000 0.274 17 N C 0.414 175.929 175.510 0.008 0.000 0.987 17 N CA 0.429 53.486 53.050 0.012 0.000 0.817 17 N CB -1.330 37.166 38.487 0.016 0.000 0.921 17 N HN 0.318 nan 8.380 nan 0.000 0.565 18 S N 0.891 116.593 115.700 0.004 0.000 2.575 18 S HA 0.316 4.786 4.470 0.000 0.000 0.295 18 S C 1.272 175.871 174.600 -0.002 0.000 1.267 18 S CA 0.375 58.574 58.200 -0.002 0.000 1.074 18 S CB 0.591 63.786 63.200 -0.007 0.000 0.829 18 S HN 1.654 nan 8.310 nan 0.000 0.497 19 A N 3.058 125.875 122.820 -0.005 0.000 2.742 19 A HA -0.043 4.277 4.320 0.000 0.000 0.213 19 A C 1.650 179.233 177.584 -0.001 0.000 2.708 19 A CA 0.813 52.846 52.037 -0.008 0.000 1.630 19 A CB -2.257 16.744 19.000 0.001 0.000 0.208 19 A HN 1.861 nan 8.150 nan 0.000 0.546 20 S N 0.778 116.481 115.700 0.004 0.000 2.402 20 S HA -0.216 4.255 4.470 0.000 0.000 0.233 20 S C 2.065 176.669 174.600 0.007 0.000 1.030 20 S CA 2.406 60.612 58.200 0.010 0.000 1.003 20 S CB -0.702 62.503 63.200 0.008 0.000 0.813 20 S HN 1.773 nan 8.310 nan 0.000 0.477 21 S N 2.099 117.796 115.700 -0.004 0.000 2.390 21 S HA -0.208 4.262 4.470 0.000 0.000 0.234 21 S C 1.737 176.335 174.600 -0.003 0.000 1.063 21 S CA 2.262 60.456 58.200 -0.010 0.000 1.108 21 S CB -0.959 62.225 63.200 -0.026 0.000 0.975 21 S HN 1.016 nan 8.310 nan 0.000 0.442 22 S N 0.143 115.839 115.700 -0.007 0.000 2.552 22 S HA 0.328 4.798 4.470 0.000 0.000 0.246 22 S C 1.251 175.892 174.600 0.068 0.000 1.019 22 S CA 0.562 58.771 58.200 0.016 0.000 1.045 22 S CB 0.340 63.502 63.200 -0.064 0.000 0.784 22 S HN 0.486 nan 8.310 nan 0.000 0.453 23 S N 2.259 117.992 115.700 0.056 0.000 2.442 23 S HA -0.036 4.435 4.470 0.000 0.000 0.236 23 S C 1.096 175.751 174.600 0.092 0.000 1.007 23 S CA 0.956 59.199 58.200 0.071 0.000 0.965 23 S CB -0.402 62.828 63.200 0.049 0.000 0.773 23 S HN 0.610 nan 8.310 nan 0.000 0.504 24 N N 0.160 118.911 118.700 0.084 0.000 2.238 24 N HA 0.179 4.919 4.740 0.000 0.000 0.222 24 N C 0.477 176.025 175.510 0.064 0.000 1.133 24 N CA -0.063 53.027 53.050 0.066 0.000 0.854 24 N CB -0.019 38.489 38.487 0.036 0.000 1.041 24 N HN 0.586 nan 8.380 nan 0.000 0.510 25 Y N 0.670 120.956 120.300 -0.023 0.000 2.133 25 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 25 Y C 2.152 178.011 175.900 -0.068 0.000 1.134 25 Y CA 1.582 59.646 58.100 -0.061 0.000 1.133 25 Y CB -0.379 38.042 38.460 -0.066 0.000 0.987 25 Y HN 0.051 nan 8.280 nan 0.000 0.502 26 c N 1.123 119.737 118.600 0.024 0.000 2.429 26 c HA -0.198 4.372 4.570 0.000 0.000 0.277 26 c C 2.507 176.472 174.090 -0.209 0.000 1.262 26 c CA 1.628 57.911 56.329 -0.075 0.000 1.733 26 c CB -1.673 40.936 42.510 0.165 0.000 2.010 26 c HN 0.678 nan 8.230 nan 0.000 0.483 27 N N -0.090 118.569 118.700 -0.069 0.000 2.069 27 N HA -0.234 4.506 4.740 0.000 0.000 0.191 27 N C 1.997 177.423 175.510 -0.141 0.000 1.031 27 N CA 1.198 54.213 53.050 -0.058 0.000 0.852 27 N CB -0.261 38.245 38.487 0.030 0.000 1.018 27 N HN 0.591 nan 8.380 nan 0.000 0.423 28 Q N 0.664 120.365 119.800 -0.166 0.000 2.020 28 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 28 Q C 1.980 177.819 176.000 -0.267 0.000 0.974 28 Q CA 1.097 56.790 55.803 -0.184 0.000 0.829 28 Q CB 0.039 28.679 28.738 -0.163 0.000 0.894 28 Q HN 0.349 nan 8.270 nan 0.000 0.433 29 M N -0.034 119.293 119.600 -0.455 0.000 2.279 29 M HA -0.060 4.420 4.480 0.000 0.000 0.264 29 M C 1.185 177.330 176.300 -0.258 0.000 1.062 29 M CA 0.698 55.686 55.300 -0.519 0.000 1.099 29 M CB -0.512 31.403 32.600 -1.142 0.000 1.394 29 M HN 0.173 nan 8.290 nan 0.000 0.426 34 K N 1.105 121.509 120.400 0.006 0.000 4.166 34 K HA -0.202 4.118 4.320 0.000 0.000 0.276 34 K C 0.369 176.979 176.600 0.016 0.000 0.808 34 K CA 0.954 57.249 56.287 0.014 0.000 0.717 34 K CB -0.775 31.735 32.500 0.016 0.000 1.774 34 K HN 0.378 nan 8.250 nan 0.000 0.427 35 M N 0.164 119.772 119.600 0.014 0.000 2.511 35 M HA -0.016 4.464 4.480 0.000 0.000 0.387 35 M C 0.587 176.921 176.300 0.056 0.000 1.112 35 M CA 0.171 55.482 55.300 0.018 0.000 0.921 35 M CB 0.941 33.533 32.600 -0.013 0.000 1.501 35 M HN 0.394 nan 8.290 nan 0.000 0.538 36 T N -3.422 111.180 114.554 0.080 0.000 3.111 36 T HA 0.272 4.623 4.350 0.000 0.000 0.284 36 T C 0.322 175.158 174.700 0.227 0.000 0.983 36 T CA -0.436 61.764 62.100 0.167 0.000 0.900 36 T CB 0.271 69.232 68.868 0.155 0.000 1.132 36 T HN 0.131 nan 8.240 nan 0.000 0.531 37 Q N 1.426 121.307 119.800 0.135 0.000 2.296 37 Q HA 0.465 4.805 4.340 0.000 0.000 0.262 37 Q C 1.387 177.411 176.000 0.040 0.000 0.981 37 Q CA 0.826 56.711 55.803 0.137 0.000 0.905 37 Q CB 1.180 29.961 28.738 0.073 0.000 1.186 37 Q HN 0.548 nan 8.270 nan 0.000 0.399 38 G N 2.992 111.809 108.800 0.028 0.000 4.039 38 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 38 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 38 G C 0.117 174.317 174.900 -1.166 0.000 1.391 38 G CA 0.809 45.694 45.100 -0.359 0.000 0.920 38 G HN 0.623 nan 8.290 nan 0.000 0.599 39 K N 0.229 120.259 120.400 -0.617 0.000 2.466 39 K HA 0.692 5.012 4.320 0.000 0.000 0.260 39 K C -0.969 175.600 176.600 -0.052 0.000 1.011 39 K CA -0.440 55.548 56.287 -0.497 0.000 0.871 39 K CB 1.136 33.476 32.500 -0.266 0.000 1.404 39 K HN 0.553 nan 8.250 nan 0.000 0.450 40 c N 1.513 120.160 118.600 0.080 0.000 2.246 40 c HA 0.364 4.934 4.570 0.000 0.000 0.329 40 c C 0.428 174.608 174.090 0.151 0.000 1.221 40 c CA -0.750 55.702 56.329 0.205 0.000 1.697 40 c CB -0.749 41.877 42.510 0.194 0.000 2.312 40 c HN 0.715 nan 8.230 nan 0.000 0.509 41 K N 5.273 125.789 120.400 0.194 0.000 2.402 41 K HA 0.028 4.348 4.320 0.000 0.000 0.279 41 K C -0.909 175.796 176.600 0.175 0.000 1.082 41 K CA -0.730 55.641 56.287 0.140 0.000 1.080 41 K CB 0.808 33.375 32.500 0.110 0.000 0.899 41 K HN 0.475 nan 8.250 nan 0.000 0.469 42 P HA -0.175 nan 4.420 nan 0.000 0.217 42 P C 0.006 177.322 177.300 0.026 0.000 1.151 42 P CA 1.044 64.137 63.100 -0.011 0.000 0.849 42 P CB 0.248 31.942 31.700 -0.010 0.000 0.787 43 V N -0.803 119.156 119.914 0.075 0.000 2.925 43 V HA 0.557 4.677 4.120 0.000 0.000 0.311 43 V C -0.696 175.428 176.094 0.049 0.000 1.104 43 V CA -0.602 61.743 62.300 0.076 0.000 0.954 43 V CB 2.060 33.912 31.823 0.049 0.000 1.022 43 V HN 0.055 nan 8.190 nan 0.000 0.427 44 N N 0.458 119.160 118.700 0.003 0.000 2.710 44 N HA 0.511 5.251 4.740 0.000 0.000 0.257 44 N C -1.353 173.986 175.510 -0.285 0.000 1.140 44 N CA -0.267 52.676 53.050 -0.179 0.000 0.953 44 N CB 2.274 40.623 38.487 -0.230 0.000 1.664 44 N HN 0.647 nan 8.380 nan 0.000 0.497 45 T N 2.087 116.304 114.554 -0.560 0.000 2.885 45 T HA 0.598 4.949 4.350 0.000 0.000 0.285 45 T C -1.240 172.996 174.700 -0.773 0.000 1.019 45 T CA -0.168 61.584 62.100 -0.579 0.000 1.010 45 T CB 0.470 68.915 68.868 -0.705 0.000 1.022 45 T HN 0.261 nan 8.240 nan 0.000 0.466 46 F N 1.443 121.223 119.950 -0.284 0.000 2.493 46 F HA 0.528 5.055 4.527 0.000 0.000 0.329 46 F C -0.176 175.336 175.800 -0.479 0.000 1.126 46 F CA -0.981 56.849 58.000 -0.284 0.000 0.937 46 F CB 1.631 40.603 39.000 -0.047 0.000 1.146 46 F HN 0.174 nan 8.300 nan 0.000 0.442 47 V N 4.312 124.111 119.914 -0.192 0.000 2.350 47 V HA 0.167 4.287 4.120 0.000 0.000 0.276 47 V C 0.353 176.313 176.094 -0.224 0.000 1.028 47 V CA -0.653 61.516 62.300 -0.218 0.000 0.860 47 V CB 0.655 32.459 31.823 -0.033 0.000 0.990 47 V HN 0.682 nan 8.190 nan 0.000 0.453 48 H N 2.368 121.477 119.070 0.064 0.000 2.610 48 H HA 0.332 4.888 4.556 0.000 0.000 0.302 48 H C 0.508 175.849 175.328 0.022 0.000 1.063 48 H CA -0.205 55.862 56.048 0.031 0.000 1.159 48 H CB 0.276 30.029 29.762 -0.015 0.000 1.427 48 H HN 0.556 nan 8.280 nan 0.000 0.553 49 E N 1.174 121.420 120.200 0.076 0.000 2.292 49 E HA 0.118 4.468 4.350 0.000 0.000 0.258 49 E C 0.379 177.011 176.600 0.053 0.000 1.115 49 E CA -0.480 55.955 56.400 0.058 0.000 0.929 49 E CB 1.457 31.180 29.700 0.039 0.000 1.161 49 E HN 0.262 nan 8.360 nan 0.000 0.453 50 S N 0.676 116.399 115.700 0.040 0.000 2.533 50 S HA -0.041 4.429 4.470 0.000 0.000 0.282 50 S C 1.263 175.882 174.600 0.033 0.000 1.304 50 S CA -0.454 57.766 58.200 0.034 0.000 1.063 50 S CB 0.372 63.586 63.200 0.024 0.000 0.881 50 S HN 0.540 nan 8.310 nan 0.000 0.493 51 L N 4.385 125.628 121.223 0.033 0.000 2.129 51 L HA -0.042 4.298 4.340 0.000 0.000 0.212 51 L C 2.483 179.367 176.870 0.023 0.000 1.087 51 L CA 2.481 57.340 54.840 0.031 0.000 0.757 51 L CB -1.255 40.822 42.059 0.030 0.000 0.896 51 L HN 0.955 nan 8.230 nan 0.000 0.434 52 A N -0.537 122.294 122.820 0.018 0.000 1.845 52 A HA -0.242 4.078 4.320 0.000 0.000 0.215 52 A C 2.032 179.622 177.584 0.010 0.000 1.195 52 A CA 1.952 53.996 52.037 0.011 0.000 0.616 52 A CB -0.970 18.036 19.000 0.009 0.000 0.832 52 A HN 0.555 nan 8.150 nan 0.000 0.443 53 D N -0.168 120.241 120.400 0.015 0.000 2.116 53 D HA -0.135 4.505 4.640 0.000 0.000 0.193 53 D C 2.121 178.432 176.300 0.018 0.000 0.998 53 D CA 1.680 55.690 54.000 0.016 0.000 0.836 53 D CB -0.605 40.206 40.800 0.020 0.000 0.951 53 D HN 0.218 nan 8.370 nan 0.000 0.449 54 V N 1.218 121.148 119.914 0.026 0.000 2.287 54 V HA -0.260 3.860 4.120 0.000 0.000 0.248 54 V C 2.420 178.525 176.094 0.018 0.000 1.053 54 V CA 1.657 63.977 62.300 0.035 0.000 1.027 54 V CB -0.407 31.445 31.823 0.049 0.000 0.646 54 V HN 0.170 nan 8.190 nan 0.000 0.447 55 K N 0.217 120.622 120.400 0.009 0.000 2.063 55 K HA -0.152 4.169 4.320 0.000 0.000 0.208 55 K C 2.236 178.815 176.600 -0.034 0.000 1.048 55 K CA 1.509 57.790 56.287 -0.010 0.000 0.928 55 K CB -0.463 32.033 32.500 -0.006 0.000 0.713 55 K HN 0.480 nan 8.250 nan 0.000 0.442 56 A N 0.983 123.788 122.820 -0.024 0.000 2.125 56 A HA -0.107 4.213 4.320 0.000 0.000 0.219 56 A C 2.213 179.768 177.584 -0.048 0.000 1.156 56 A CA 1.128 53.144 52.037 -0.034 0.000 0.671 56 A CB -0.544 18.448 19.000 -0.014 0.000 0.794 56 A HN 0.081 nan 8.150 nan 0.000 0.459 57 V N -0.778 119.116 119.914 -0.033 0.000 2.392 57 V HA -0.360 3.761 4.120 0.000 0.000 0.249 57 V C 2.511 178.529 176.094 -0.126 0.000 1.059 57 V CA 2.029 64.315 62.300 -0.023 0.000 1.051 57 V CB -1.232 30.603 31.823 0.019 0.000 0.658 57 V HN 0.726 nan 8.190 nan 0.000 0.455 58 c N 0.101 118.565 118.600 -0.228 0.000 2.397 58 c HA -0.138 4.432 4.570 0.000 0.000 0.286 58 c C 2.760 176.379 174.090 -0.785 0.000 1.308 58 c CA 1.580 57.571 56.329 -0.564 0.000 1.805 58 c CB -1.344 40.956 42.510 -0.349 0.000 1.952 58 c HN 0.667 nan 8.230 nan 0.000 0.518 59 S N -1.340 114.149 115.700 -0.351 0.000 2.575 59 S HA 0.201 4.671 4.470 0.000 0.000 0.237 59 S C 0.441 175.010 174.600 -0.052 0.000 0.975 59 S CA -0.214 57.865 58.200 -0.201 0.000 0.960 59 S CB 0.042 63.178 63.200 -0.106 0.000 0.822 59 S HN 0.677 nan 8.310 nan 0.000 0.472 60 Q N 1.176 120.978 119.800 0.003 0.000 2.582 60 Q HA 0.461 4.801 4.340 0.000 0.000 0.173 60 Q C -0.601 175.538 176.000 0.231 0.000 1.068 60 Q CA -0.503 55.367 55.803 0.113 0.000 0.917 60 Q CB 0.331 29.133 28.738 0.105 0.000 2.945 60 Q HN 0.159 nan 8.270 nan 0.000 0.448 61 K N 1.287 121.785 120.400 0.164 0.000 2.382 61 K HA 0.039 4.360 4.320 0.000 0.000 0.286 61 K C -0.929 175.703 176.600 0.053 0.000 1.062 61 K CA 0.317 56.664 56.287 0.100 0.000 1.000 61 K CB 0.225 32.742 32.500 0.028 0.000 0.954 61 K HN 0.148 nan 8.250 nan 0.000 0.470 62 K N 2.729 123.101 120.400 -0.046 0.000 2.412 62 K HA 0.156 4.476 4.320 0.000 0.000 0.281 62 K C -0.580 175.846 176.600 -0.289 0.000 1.027 62 K CA -0.245 55.795 56.287 -0.411 0.000 0.989 62 K CB 0.395 32.723 32.500 -0.287 0.000 0.935 62 K HN 0.426 nan 8.250 nan 0.000 0.475 63 V N -0.289 119.414 119.914 -0.351 0.000 3.216 63 V HA 0.402 4.522 4.120 0.000 0.000 0.302 63 V C -0.373 175.611 176.094 -0.183 0.000 1.286 63 V CA -1.064 61.115 62.300 -0.201 0.000 1.048 63 V CB 1.764 33.505 31.823 -0.137 0.000 1.081 63 V HN 0.664 nan 8.190 nan 0.000 0.442 64 T N 1.642 116.124 114.554 -0.120 0.000 2.926 64 T HA 0.353 4.704 4.350 0.000 0.000 0.307 64 T C 0.123 174.779 174.700 -0.075 0.000 1.059 64 T CA 0.237 62.283 62.100 -0.090 0.000 1.122 64 T CB 0.243 69.073 68.868 -0.064 0.000 0.972 64 T HN 0.980 nan 8.240 nan 0.000 0.545 65 c N 2.966 121.534 118.600 -0.052 0.000 2.443 65 c HA 0.276 4.846 4.570 0.000 0.000 0.369 65 c C 1.515 175.596 174.090 -0.015 0.000 1.241 65 c CA -0.970 55.346 56.329 -0.022 0.000 2.413 65 c CB 0.533 43.053 42.510 0.016 0.000 2.451 65 c HN 0.928 nan 8.230 nan 0.000 0.595 66 K N 0.665 121.064 120.400 -0.002 0.000 2.773 66 K HA 0.013 4.333 4.320 0.000 0.000 0.222 66 K C 0.256 176.859 176.600 0.005 0.000 0.985 66 K CA 0.887 57.173 56.287 -0.001 0.000 1.126 66 K CB -0.233 32.270 32.500 0.006 0.000 0.919 66 K HN 0.542 nan 8.250 nan 0.000 0.487 67 D N -0.285 120.115 120.400 0.000 0.000 2.855 67 D HA 0.221 4.861 4.640 0.000 0.000 0.257 67 D C 1.141 177.432 176.300 -0.014 0.000 1.542 67 D CA 1.244 55.240 54.000 -0.006 0.000 1.164 67 D CB 0.514 41.306 40.800 -0.013 0.000 1.004 67 D HN 0.250 nan 8.370 nan 0.000 0.293 68 G N -0.340 108.449 108.800 -0.020 0.000 4.491 68 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 68 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 68 G C -0.309 174.576 174.900 -0.025 0.000 0.705 68 G CA -0.274 44.813 45.100 -0.022 0.000 0.832 68 G HN 0.149 nan 8.290 nan 0.000 0.602 69 Q N 2.147 121.930 119.800 -0.028 0.000 2.357 69 Q HA 0.367 4.707 4.340 0.000 0.000 0.266 69 Q C -0.598 175.380 176.000 -0.035 0.000 1.021 69 Q CA -0.214 55.572 55.803 -0.030 0.000 0.784 69 Q CB 1.748 30.469 28.738 -0.028 0.000 1.243 69 Q HN 0.207 nan 8.270 nan 0.000 0.465 70 T N 2.558 117.087 114.554 -0.043 0.000 2.891 70 T HA -0.007 4.343 4.350 0.000 0.000 0.296 70 T C 0.843 175.509 174.700 -0.058 0.000 1.025 70 T CA 0.626 62.688 62.100 -0.064 0.000 1.149 70 T CB 0.086 68.912 68.868 -0.069 0.000 1.007 70 T HN 0.669 nan 8.240 nan 0.000 0.528 71 N N 0.187 118.836 118.700 -0.085 0.000 2.180 71 N HA 0.018 4.758 4.740 0.000 0.000 0.221 71 N C -0.954 174.531 175.510 -0.042 0.000 1.456 71 N CA -0.268 52.760 53.050 -0.038 0.000 1.302 71 N CB -0.222 38.278 38.487 0.021 0.000 1.068 71 N HN 0.613 nan 8.380 nan 0.000 0.681 72 c N 0.811 119.312 118.600 -0.166 0.000 2.358 72 c HA 0.662 5.232 4.570 0.000 0.000 0.354 72 c C -0.659 173.201 174.090 -0.383 0.000 1.183 72 c CA -0.144 56.108 56.329 -0.128 0.000 2.150 72 c CB -0.077 42.386 42.510 -0.079 0.000 2.361 72 c HN 0.295 nan 8.230 nan 0.000 0.535 73 Y N 0.594 120.874 120.300 -0.034 0.000 2.457 73 Y HA 0.488 5.039 4.550 0.000 0.000 0.343 73 Y C -0.050 175.824 175.900 -0.044 0.000 0.994 73 Y CA -0.447 57.635 58.100 -0.031 0.000 1.031 73 Y CB 1.283 39.733 38.460 -0.015 0.000 1.246 73 Y HN 0.636 nan 8.280 nan 0.000 0.449 74 Q N 2.030 121.894 119.800 0.107 0.000 2.282 74 Q HA 0.556 4.896 4.340 0.000 0.000 0.260 74 Q C -0.735 175.325 176.000 0.101 0.000 0.964 74 Q CA -0.855 54.982 55.803 0.058 0.000 0.880 74 Q CB 1.267 30.000 28.738 -0.007 0.000 1.286 74 Q HN 0.778 nan 8.270 nan 0.000 0.445 75 S N 2.623 118.399 115.700 0.126 0.000 2.568 75 S HA 0.029 4.499 4.470 0.000 0.000 0.282 75 S C 0.725 175.453 174.600 0.213 0.000 1.338 75 S CA -0.302 57.990 58.200 0.153 0.000 1.045 75 S CB 1.378 64.663 63.200 0.142 0.000 0.873 75 S HN 0.892 nan 8.310 nan 0.000 0.516 76 K N 1.637 122.127 120.400 0.150 0.000 2.001 76 K HA -0.086 4.234 4.320 0.000 0.000 0.208 76 K C 0.886 177.632 176.600 0.243 0.000 1.048 76 K CA 1.353 57.724 56.287 0.139 0.000 0.932 76 K CB -0.219 32.331 32.500 0.084 0.000 0.715 76 K HN 0.811 nan 8.250 nan 0.000 0.437 77 S N 0.024 115.821 115.700 0.162 0.000 2.578 77 S HA 0.279 4.749 4.470 0.000 0.000 0.301 77 S C -0.123 174.372 174.600 -0.176 0.000 1.091 77 S CA -0.660 57.577 58.200 0.061 0.000 1.032 77 S CB 1.438 64.651 63.200 0.022 0.000 1.064 77 S HN 0.359 nan 8.310 nan 0.000 0.508 78 T N 0.348 114.609 114.554 -0.489 0.000 2.802 78 T HA 0.511 4.861 4.350 0.000 0.000 0.305 78 T C 0.094 174.689 174.700 -0.175 0.000 1.053 78 T CA -0.569 61.237 62.100 -0.491 0.000 1.058 78 T CB -0.150 68.446 68.868 -0.453 0.000 0.988 78 T HN 0.744 nan 8.240 nan 0.000 0.539 79 M N 0.708 120.246 119.600 -0.104 0.000 2.457 79 M HA 0.451 4.931 4.480 0.000 0.000 0.300 79 M C -0.359 175.939 176.300 -0.003 0.000 1.141 79 M CA -1.012 54.270 55.300 -0.030 0.000 0.901 79 M CB 2.480 35.080 32.600 0.000 0.000 1.687 79 M HN 0.516 nan 8.290 nan 0.000 0.449 80 R N 2.222 122.737 120.500 0.025 0.000 2.538 80 R HA 0.385 4.726 4.340 0.000 0.000 0.282 80 R C -0.564 175.778 176.300 0.071 0.000 1.009 80 R CA 0.492 56.633 56.100 0.069 0.000 1.063 80 R CB -0.148 30.216 30.300 0.107 0.000 0.945 80 R HN 0.678 nan 8.270 nan 0.000 0.414 81 I N -2.526 118.085 120.570 0.069 0.000 3.102 81 I HA 0.523 4.693 4.170 0.000 0.000 0.310 81 I C -0.799 175.357 176.117 0.065 0.000 1.246 81 I CA -0.648 60.624 61.300 -0.046 0.000 0.979 81 I CB 2.832 40.824 38.000 -0.013 0.000 1.267 81 I HN 0.249 nan 8.210 nan 0.000 0.451 82 T N 1.801 116.395 114.554 0.068 0.000 2.841 82 T HA 0.423 4.774 4.350 0.000 0.000 0.283 82 T C -1.368 173.443 174.700 0.185 0.000 1.000 82 T CA -0.114 62.121 62.100 0.224 0.000 0.977 82 T CB 1.247 70.357 68.868 0.404 0.000 0.979 82 T HN 0.758 nan 8.240 nan 0.000 0.446 83 D N 1.158 121.654 120.400 0.161 0.000 2.233 83 D HA 0.501 5.141 4.640 0.000 0.000 0.240 83 D C -0.903 175.505 176.300 0.181 0.000 1.074 83 D CA -0.257 53.819 54.000 0.127 0.000 0.838 83 D CB 0.622 41.482 40.800 0.100 0.000 1.124 83 D HN 0.472 nan 8.370 nan 0.000 0.475 84 c N 4.050 122.757 118.600 0.178 0.000 2.319 84 c HA 0.632 5.202 4.570 0.000 0.000 0.323 84 c C -0.013 174.232 174.090 0.257 0.000 1.277 84 c CA -0.760 55.730 56.329 0.268 0.000 1.517 84 c CB 0.364 43.049 42.510 0.291 0.000 2.206 84 c HN 0.586 nan 8.230 nan 0.000 0.486 85 R N 1.558 122.191 120.500 0.222 0.000 2.575 85 R HA 0.352 4.693 4.340 0.000 0.000 0.293 85 R C -0.483 175.763 176.300 -0.090 0.000 0.983 85 R CA -0.411 55.736 56.100 0.077 0.000 0.887 85 R CB 1.362 31.692 30.300 0.049 0.000 1.184 85 R HN 0.871 nan 8.270 nan 0.000 0.445 86 E N 1.947 121.962 120.200 -0.310 0.000 2.465 86 E HA -0.040 4.310 4.350 0.000 0.000 0.260 86 E C -0.066 176.392 176.600 -0.237 0.000 0.980 86 E CA 0.122 56.200 56.400 -0.538 0.000 0.927 86 E CB 0.744 30.178 29.700 -0.444 0.000 0.934 86 E HN 0.583 nan 8.360 nan 0.000 0.459 87 T N 1.212 115.649 114.554 -0.195 0.000 2.770 87 T HA 0.312 4.662 4.350 0.000 0.000 0.281 87 T C 1.295 175.955 174.700 -0.066 0.000 0.981 87 T CA -0.198 61.852 62.100 -0.082 0.000 0.955 87 T CB 1.208 70.053 68.868 -0.038 0.000 1.060 87 T HN 0.495 nan 8.240 nan 0.000 0.531 88 G N 0.552 109.331 108.800 -0.034 0.000 2.484 88 G HA2 -0.195 3.766 3.960 0.000 0.000 0.215 88 G HA3 -0.195 3.766 3.960 0.000 0.000 0.215 88 G C 1.860 176.747 174.900 -0.021 0.000 1.219 88 G CA 1.163 46.249 45.100 -0.024 0.000 0.791 88 G HN 1.112 nan 8.290 nan 0.000 0.550 89 S N 0.035 115.726 115.700 -0.014 0.000 2.547 89 S HA 0.091 4.561 4.470 0.000 0.000 0.235 89 S C 1.368 175.962 174.600 -0.011 0.000 0.980 89 S CA 0.866 59.061 58.200 -0.009 0.000 0.941 89 S CB -0.462 62.736 63.200 -0.002 0.000 0.763 89 S HN 0.363 nan 8.310 nan 0.000 0.532 90 S N 1.762 117.447 115.700 -0.026 0.000 2.558 90 S HA 0.175 4.645 4.470 0.000 0.000 0.293 90 S C -0.378 174.221 174.600 -0.002 0.000 1.292 90 S CA 0.053 58.236 58.200 -0.027 0.000 1.063 90 S CB 0.005 63.151 63.200 -0.090 0.000 0.831 90 S HN 0.551 nan 8.310 nan 0.000 0.499 91 K N 3.636 124.048 120.400 0.021 0.000 2.588 91 K HA 0.103 4.423 4.320 0.000 0.000 0.250 91 K C -1.515 175.125 176.600 0.067 0.000 0.972 91 K CA -0.604 55.711 56.287 0.046 0.000 0.821 91 K CB 1.204 33.718 32.500 0.025 0.000 1.249 91 K HN 0.771 nan 8.250 nan 0.000 0.442 92 Y N 4.998 125.304 120.300 0.009 0.000 2.578 92 Y HA 0.049 4.599 4.550 0.000 0.000 0.339 92 Y C -1.385 174.525 175.900 0.017 0.000 1.231 92 Y CA -0.568 57.544 58.100 0.020 0.000 1.461 92 Y CB 0.766 39.238 38.460 0.020 0.000 1.323 92 Y HN 0.458 nan 8.280 nan 0.000 0.590 93 P HA 0.084 nan 4.420 nan 0.000 0.256 93 P C -1.100 175.930 177.300 -0.451 0.000 1.384 93 P CA 0.464 62.743 63.100 -1.368 0.000 0.879 93 P CB 0.089 30.999 31.700 -1.317 0.000 1.403 94 N N 0.429 119.004 118.700 -0.207 0.000 3.194 94 N HA 0.138 4.878 4.740 0.000 0.000 0.271 94 N C -0.263 175.254 175.510 0.012 0.000 1.308 94 N CA -0.324 52.681 53.050 -0.074 0.000 1.042 94 N CB 0.439 38.893 38.487 -0.056 0.000 1.310 94 N HN 0.107 nan 8.380 nan 0.000 0.502 95 c N 1.043 119.692 118.600 0.081 0.000 2.705 95 c HA 0.596 5.166 4.570 0.000 0.000 0.382 95 c C 1.051 175.243 174.090 0.170 0.000 1.322 95 c CA -0.486 55.943 56.329 0.167 0.000 2.290 95 c CB 0.021 42.758 42.510 0.379 0.000 2.650 95 c HN 0.630 nan 8.230 nan 0.000 0.695 96 A N 1.138 124.025 122.820 0.112 0.000 2.429 96 A HA 0.713 5.033 4.320 0.000 0.000 0.289 96 A C -1.532 176.069 177.584 0.028 0.000 1.043 96 A CA -0.352 51.761 52.037 0.127 0.000 0.722 96 A CB 0.564 19.588 19.000 0.041 0.000 1.243 96 A HN 0.728 nan 8.150 nan 0.000 0.415 97 Y N 0.593 120.915 120.300 0.037 0.000 2.524 97 Y HA 0.672 5.222 4.550 0.000 0.000 0.344 97 Y C 0.311 176.244 175.900 0.054 0.000 1.012 97 Y CA -0.876 57.253 58.100 0.048 0.000 1.068 97 Y CB 2.162 40.657 38.460 0.059 0.000 1.249 97 Y HN 0.700 nan 8.280 nan 0.000 0.468 98 K N 0.419 120.932 120.400 0.189 0.000 2.159 98 K HA 0.536 4.856 4.320 0.000 0.000 0.266 98 K C -1.032 175.674 176.600 0.176 0.000 0.975 98 K CA -0.297 56.074 56.287 0.139 0.000 0.865 98 K CB 0.934 33.484 32.500 0.084 0.000 1.087 98 K HN 0.665 nan 8.250 nan 0.000 0.446 99 T N 3.210 117.858 114.554 0.156 0.000 2.758 99 T HA 0.339 4.689 4.350 0.000 0.000 0.285 99 T C -1.112 173.661 174.700 0.122 0.000 0.981 99 T CA -0.585 61.619 62.100 0.174 0.000 0.965 99 T CB 1.083 70.066 68.868 0.190 0.000 0.927 99 T HN 0.654 nan 8.240 nan 0.000 0.448 100 T N 3.533 118.161 114.554 0.124 0.000 2.847 100 T HA 0.403 4.753 4.350 0.000 0.000 0.291 100 T C -0.384 174.364 174.700 0.081 0.000 0.998 100 T CA -0.882 61.270 62.100 0.086 0.000 0.967 100 T CB 1.380 70.296 68.868 0.080 0.000 0.954 100 T HN 0.432 nan 8.240 nan 0.000 0.441 101 Q N 2.345 122.175 119.800 0.049 0.000 2.322 101 Q HA 0.599 4.940 4.340 0.000 0.000 0.256 101 Q C 0.212 176.236 176.000 0.041 0.000 0.960 101 Q CA -0.632 55.195 55.803 0.039 0.000 0.934 101 Q CB 1.207 29.940 28.738 -0.008 0.000 1.200 101 Q HN 0.729 nan 8.270 nan 0.000 0.435 102 V N -0.549 119.397 119.914 0.053 0.000 3.119 102 V HA 0.635 4.755 4.120 0.000 0.000 0.309 102 V C -0.860 175.257 176.094 0.037 0.000 1.304 102 V CA -0.926 61.399 62.300 0.043 0.000 1.057 102 V CB 2.378 34.230 31.823 0.049 0.000 1.150 102 V HN 0.696 nan 8.190 nan 0.000 0.474 103 E N 0.145 120.360 120.200 0.024 0.000 2.528 103 E HA 0.511 4.861 4.350 0.000 0.000 0.277 103 E C -1.382 175.208 176.600 -0.017 0.000 0.980 103 E CA -0.473 55.928 56.400 0.002 0.000 0.796 103 E CB 1.579 31.274 29.700 -0.009 0.000 1.427 103 E HN 0.773 nan 8.360 nan 0.000 0.394 104 K N 0.947 121.337 120.400 -0.017 0.000 2.372 104 K HA 0.513 4.833 4.320 0.000 0.000 0.251 104 K C -0.454 176.101 176.600 -0.076 0.000 1.055 104 K CA -1.069 55.208 56.287 -0.017 0.000 0.879 104 K CB 1.424 33.963 32.500 0.064 0.000 1.384 104 K HN 0.303 nan 8.250 nan 0.000 0.465 105 H N 0.647 119.734 119.070 0.027 0.000 2.547 105 H HA 0.319 4.875 4.556 0.000 0.000 0.362 105 H C -0.051 175.283 175.328 0.010 0.000 1.181 105 H CA -0.159 55.900 56.048 0.018 0.000 1.376 105 H CB 0.940 30.705 29.762 0.006 0.000 1.488 105 H HN 0.473 nan 8.280 nan 0.000 0.583 106 I N -0.454 120.181 120.570 0.108 0.000 2.740 106 I HA 0.511 4.681 4.170 0.000 0.000 0.303 106 I C -0.731 175.337 176.117 -0.083 0.000 1.044 106 I CA -1.019 60.278 61.300 -0.005 0.000 1.064 106 I CB 1.930 39.967 38.000 0.063 0.000 1.249 106 I HN 0.274 nan 8.210 nan 0.000 0.433 107 I N 5.462 125.869 120.570 -0.271 0.000 2.439 107 I HA 0.528 4.698 4.170 0.000 0.000 0.285 107 I C -0.402 175.513 176.117 -0.337 0.000 1.021 107 I CA -0.744 60.424 61.300 -0.219 0.000 1.091 107 I CB 1.941 39.828 38.000 -0.189 0.000 1.242 107 I HN 0.570 nan 8.210 nan 0.000 0.439 108 V N 2.655 122.486 119.914 -0.138 0.000 3.001 108 V HA 0.963 5.083 4.120 0.000 0.000 0.314 108 V C -0.230 175.911 176.094 0.078 0.000 1.099 108 V CA -0.863 61.383 62.300 -0.090 0.000 0.989 108 V CB 1.807 33.623 31.823 -0.011 0.000 1.040 108 V HN 0.705 nan 8.190 nan 0.000 0.434 109 A N 1.294 124.190 122.820 0.127 0.000 2.292 109 A HA 0.773 5.094 4.320 0.000 0.000 0.319 109 A C -0.083 177.603 177.584 0.170 0.000 1.206 109 A CA -0.347 51.805 52.037 0.193 0.000 0.835 109 A CB 0.464 19.603 19.000 0.231 0.000 1.164 109 A HN 1.112 nan 8.150 nan 0.000 0.505 110 c N 1.016 119.725 118.600 0.182 0.000 2.401 110 c HA 1.013 5.583 4.570 0.000 0.000 0.356 110 c C 0.889 175.028 174.090 0.083 0.000 1.192 110 c CA 0.241 56.628 56.329 0.095 0.000 2.028 110 c CB 1.390 43.903 42.510 0.004 0.000 2.344 110 c HN 1.246 nan 8.230 nan 0.000 0.525 111 G N -0.581 108.247 108.800 0.046 0.000 2.601 111 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 111 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 111 G C -0.551 174.362 174.900 0.021 0.000 1.456 111 G CA 0.603 45.725 45.100 0.038 0.000 0.804 111 G HN 1.879 nan 8.290 nan 0.000 0.499 112 G N -0.492 108.319 108.800 0.018 0.000 2.760 112 G HA2 0.270 4.230 3.960 0.000 0.000 0.246 112 G HA3 0.270 4.230 3.960 0.000 0.000 0.246 112 G C -0.334 174.570 174.900 0.005 0.000 1.359 112 G CA 0.250 45.357 45.100 0.012 0.000 0.861 112 G HN 1.294 nan 8.290 nan 0.000 0.541 113 K N 0.773 121.175 120.400 0.003 0.000 2.507 113 K HA 0.602 4.922 4.320 0.000 0.000 0.252 113 K C -1.619 174.980 176.600 -0.001 0.000 0.943 113 K CA -1.320 54.967 56.287 -0.001 0.000 0.808 113 K CB 1.472 33.972 32.500 0.001 0.000 1.142 113 K HN 0.680 nan 8.250 nan 0.000 0.426 114 P HA 0.105 nan 4.420 nan 0.000 0.277 114 P C -0.562 176.729 177.300 -0.015 0.000 1.276 114 P CA -0.602 62.491 63.100 -0.012 0.000 0.788 114 P CB 0.790 32.481 31.700 -0.015 0.000 1.114 115 S N -0.795 114.887 115.700 -0.030 0.000 2.548 115 S HA 0.406 4.876 4.470 0.000 0.000 0.277 115 S C -0.035 174.542 174.600 -0.038 0.000 1.315 115 S CA -0.560 57.617 58.200 -0.038 0.000 1.050 115 S CB -0.389 62.765 63.200 -0.077 0.000 0.918 115 S HN 0.403 nan 8.310 nan 0.000 0.497 116 V N 2.909 122.813 119.914 -0.017 0.000 3.049 116 V HA 0.696 4.817 4.120 0.000 0.000 0.309 116 V C -3.036 173.068 176.094 0.017 0.000 1.148 116 V CA -2.948 59.349 62.300 -0.005 0.000 0.990 116 V CB 1.314 33.141 31.823 0.007 0.000 1.039 116 V HN 0.559 nan 8.190 nan 0.000 0.430 117 P HA 0.240 nan 4.420 nan 0.000 0.264 117 P C 0.525 177.870 177.300 0.075 0.000 1.193 117 P CA 0.306 63.442 63.100 0.059 0.000 0.763 117 P CB 0.858 32.599 31.700 0.068 0.000 0.810 118 V N -0.484 119.492 119.914 0.105 0.000 3.451 118 V HA 0.360 4.480 4.120 0.000 0.000 0.288 118 V C 0.054 176.262 176.094 0.190 0.000 1.502 118 V CA 0.173 62.541 62.300 0.114 0.000 1.026 118 V CB -0.784 31.093 31.823 0.090 0.000 0.840 118 V HN 0.586 nan 8.190 nan 0.000 0.437 119 H N -0.090 119.021 119.070 0.069 0.000 3.086 119 H HA 0.559 5.115 4.556 0.000 0.000 0.353 119 H C -2.051 173.344 175.328 0.110 0.000 1.134 119 H CA -0.972 55.124 56.048 0.081 0.000 1.248 119 H CB 1.867 31.657 29.762 0.048 0.000 1.878 119 H HN 0.114 nan 8.280 nan 0.000 0.527 120 F N 4.625 124.252 119.950 -0.538 0.000 2.391 120 F HA 0.238 4.765 4.527 0.000 0.000 0.359 120 F C 0.487 175.884 175.800 -0.672 0.000 1.122 120 F CA -0.205 57.536 58.000 -0.432 0.000 1.120 120 F CB 0.940 39.786 39.000 -0.256 0.000 1.142 120 F HN 0.749 nan 8.300 nan 0.000 0.483 121 D N 3.602 123.509 120.400 -0.823 0.000 2.197 121 D HA 0.357 4.997 4.640 0.000 0.000 0.212 121 D C 0.129 176.214 176.300 -0.358 0.000 0.963 121 D CA 1.431 55.146 54.000 -0.476 0.000 0.864 121 D CB 0.457 41.109 40.800 -0.246 0.000 1.009 121 D HN 0.654 nan 8.370 nan 0.000 0.479 122 A N -1.529 120.947 122.820 -0.574 0.000 2.375 122 A HA 0.568 4.888 4.320 0.000 0.000 0.299 122 A C -1.248 176.178 177.584 -0.263 0.000 1.044 122 A CA -0.043 51.838 52.037 -0.260 0.000 0.585 122 A CB 0.180 19.116 19.000 -0.106 0.000 1.438 122 A HN 0.253 nan 8.150 nan 0.000 0.574 123 S N -1.567 114.112 115.700 -0.034 0.000 2.720 123 S HA 0.982 5.452 4.470 0.000 0.000 0.287 123 S C -0.598 174.030 174.600 0.046 0.000 1.168 123 S CA -0.076 58.141 58.200 0.029 0.000 0.832 123 S CB 1.002 64.286 63.200 0.140 0.000 1.166 123 S HN 2.610 nan 8.310 nan 0.000 0.493 124 V N 0.000 119.963 119.914 0.081 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556