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 2gtl_1_L DATA FIRST_RESID 8 DATA SEQUENCE EcLVTESLKV KLQWASAFGH AHERVAFGLE LWRDIIDDHP EIKAPFSRVR DATA SEQUENCE GDNIYSPEFG AHSQRVLSGL DITISMLDTP DMLAAQLAHL KVQHVERNLK DATA SEQUENCE PEFFDIFLKH LLHVLGDRLG THFDFGAWHD cVDQIIDGIK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.583 176.600 -0.028 0.000 1.382 8 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 8 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 9 c N 7.315 125.888 118.600 -0.045 0.000 2.206 9 c HA 0.452 5.022 4.570 0.000 0.000 0.324 9 c C 0.684 174.742 174.090 -0.054 0.000 1.120 9 c CA -0.673 55.620 56.329 -0.059 0.000 1.546 9 c CB -1.942 40.515 42.510 -0.087 0.000 2.023 9 c HN 0.596 nan 8.230 nan 0.000 0.448 10 L N 6.009 127.206 121.223 -0.043 0.000 2.718 10 L HA 0.436 4.776 4.340 0.000 0.000 0.152 10 L C 1.579 178.423 176.870 -0.043 0.000 1.375 10 L CA 0.446 55.264 54.840 -0.037 0.000 2.008 10 L CB -1.301 40.743 42.059 -0.025 0.000 2.549 10 L HN 0.280 nan 8.230 nan 0.000 0.557 11 V N -0.794 119.099 119.914 -0.034 0.000 2.426 11 V HA -0.119 4.001 4.120 0.000 0.000 0.242 11 V C 2.685 178.757 176.094 -0.037 0.000 1.036 11 V CA 1.840 64.120 62.300 -0.034 0.000 1.044 11 V CB -0.999 30.809 31.823 -0.024 0.000 0.688 11 V HN 1.031 nan 8.190 nan 0.000 0.462 12 T N -1.139 113.397 114.554 -0.030 0.000 2.770 12 T HA -0.179 4.171 4.350 0.000 0.000 0.263 12 T C 1.632 176.305 174.700 -0.045 0.000 1.039 12 T CA 1.459 63.542 62.100 -0.028 0.000 1.142 12 T CB -0.558 68.301 68.868 -0.015 0.000 0.868 12 T HN 0.514 nan 8.240 nan 0.000 0.435 13 E N 1.562 121.731 120.200 -0.050 0.000 2.333 13 E HA -0.147 4.203 4.350 0.000 0.000 0.200 13 E C 2.410 178.930 176.600 -0.133 0.000 1.010 13 E CA 1.337 57.692 56.400 -0.075 0.000 0.841 13 E CB -0.198 29.465 29.700 -0.062 0.000 0.757 13 E HN 0.837 nan 8.360 nan 0.000 0.508 14 S N 0.710 116.338 115.700 -0.119 0.000 2.370 14 S HA -0.080 4.390 4.470 0.000 0.000 0.214 14 S C 1.994 176.509 174.600 -0.141 0.000 1.033 14 S CA 0.186 58.293 58.200 -0.155 0.000 0.941 14 S CB -0.500 62.631 63.200 -0.115 0.000 0.886 14 S HN 0.196 nan 8.310 nan 0.000 0.521 15 L N 2.200 123.375 121.223 -0.081 0.000 2.103 15 L HA -0.134 4.206 4.340 0.000 0.000 0.215 15 L C 2.361 179.209 176.870 -0.036 0.000 1.080 15 L CA 2.339 57.152 54.840 -0.044 0.000 0.764 15 L CB -1.061 40.985 42.059 -0.022 0.000 0.890 15 L HN 0.400 nan 8.230 nan 0.000 0.435 16 K N -0.884 119.485 120.400 -0.051 0.000 2.032 16 K HA -0.114 4.206 4.320 0.000 0.000 0.209 16 K C 1.857 178.433 176.600 -0.041 0.000 1.048 16 K CA 2.138 58.414 56.287 -0.017 0.000 0.927 16 K CB -0.595 31.892 32.500 -0.022 0.000 0.712 16 K HN 0.302 nan 8.250 nan 0.000 0.441 17 V N 1.224 120.981 119.914 -0.261 0.000 2.307 17 V HA -0.219 3.901 4.120 0.000 0.000 0.245 17 V C 2.070 178.039 176.094 -0.208 0.000 1.045 17 V CA 1.996 63.945 62.300 -0.585 0.000 1.024 17 V CB -0.471 30.698 31.823 -1.091 0.000 0.651 17 V HN 0.334 nan 8.190 nan 0.000 0.449 18 K N -0.239 120.080 120.400 -0.136 0.000 2.074 18 K HA -0.229 4.091 4.320 0.000 0.000 0.209 18 K C 2.070 178.760 176.600 0.149 0.000 1.048 18 K CA 1.454 57.750 56.287 0.015 0.000 0.926 18 K CB -0.399 32.096 32.500 -0.008 0.000 0.713 18 K HN 0.204 nan 8.250 nan 0.000 0.444 19 L N 1.612 122.907 121.223 0.120 0.000 2.007 19 L HA -0.152 4.188 4.340 0.000 0.000 0.205 19 L C 2.378 179.394 176.870 0.243 0.000 1.073 19 L CA 1.683 56.616 54.840 0.155 0.000 0.744 19 L CB -0.624 41.501 42.059 0.110 0.000 0.898 19 L HN 0.173 nan 8.230 nan 0.000 0.435 20 Q N -1.557 118.443 119.800 0.334 0.000 2.135 20 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 20 Q C 2.099 178.448 176.000 0.581 0.000 0.981 20 Q CA 1.823 57.914 55.803 0.480 0.000 0.856 20 Q CB -0.459 28.713 28.738 0.723 0.000 0.902 20 Q HN 0.666 nan 8.270 nan 0.000 0.425 21 W N 1.085 122.670 121.300 0.476 0.000 2.338 21 W HA -0.280 4.380 4.660 0.000 0.000 0.304 21 W C 2.004 178.674 176.519 0.252 0.000 1.212 21 W CA 1.350 58.943 57.345 0.414 0.000 1.264 21 W CB -0.094 29.529 29.460 0.272 0.000 1.142 21 W HN 0.178 nan 8.180 nan 0.000 0.512 22 A N 0.915 123.855 122.820 0.201 0.000 1.849 22 A HA -0.286 4.034 4.320 0.000 0.000 0.217 22 A C 2.070 179.663 177.584 0.014 0.000 1.202 22 A CA 2.850 54.922 52.037 0.060 0.000 0.629 22 A CB -1.404 17.678 19.000 0.137 0.000 0.834 22 A HN 0.338 nan 8.150 nan 0.000 0.447 23 S N -0.181 115.566 115.700 0.079 0.000 2.359 23 S HA -0.089 4.381 4.470 0.000 0.000 0.224 23 S C 2.302 176.913 174.600 0.017 0.000 1.035 23 S CA 1.463 59.699 58.200 0.059 0.000 1.018 23 S CB -0.630 62.628 63.200 0.096 0.000 0.876 23 S HN 0.844 nan 8.310 nan 0.000 0.448 24 A N 1.548 124.380 122.820 0.020 0.000 1.835 24 A HA -0.044 4.276 4.320 0.000 0.000 0.215 24 A C 1.897 179.391 177.584 -0.149 0.000 1.199 24 A CA 1.451 53.486 52.037 -0.003 0.000 0.615 24 A CB -1.068 17.972 19.000 0.067 0.000 0.838 24 A HN 0.418 nan 8.150 nan 0.000 0.444 25 F N 0.470 119.924 119.950 -0.827 0.000 2.025 25 F HA 0.186 4.713 4.527 0.000 0.000 0.297 25 F C 1.639 177.107 175.800 -0.554 0.000 1.132 25 F CA 1.863 59.152 58.000 -1.184 0.000 1.191 25 F CB -0.965 36.916 39.000 -1.864 0.000 0.963 25 F HN 0.725 nan 8.300 nan 0.000 0.481 26 G N -1.252 107.306 108.800 -0.403 0.000 2.508 26 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 26 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 26 G C -1.328 173.367 174.900 -0.341 0.000 1.287 26 G CA -0.110 44.863 45.100 -0.211 0.000 0.916 26 G HN 0.744 nan 8.290 nan 0.000 0.574 27 H N -0.732 118.141 119.070 -0.328 0.000 2.895 27 H HA 0.779 5.335 4.556 0.000 0.000 0.373 27 H C 0.920 176.122 175.328 -0.210 0.000 1.174 27 H CA 1.216 57.102 56.048 -0.271 0.000 1.144 27 H CB 1.207 30.878 29.762 -0.151 0.000 1.793 27 H HN 2.244 nan 8.280 nan 0.000 0.551 28 A N 0.702 123.469 122.820 -0.090 0.000 5.481 28 A HA -0.390 3.930 4.320 0.000 0.000 0.318 28 A C 2.001 179.551 177.584 -0.056 0.000 1.837 28 A CA 1.692 53.700 52.037 -0.049 0.000 0.717 28 A CB -1.708 17.307 19.000 0.026 0.000 1.349 28 A HN 0.979 nan 8.150 nan 0.000 0.388 29 H N 1.059 120.088 119.070 -0.067 0.000 2.357 29 H HA -0.153 4.403 4.556 0.000 0.000 0.296 29 H C 2.039 177.327 175.328 -0.066 0.000 1.108 29 H CA 2.557 58.574 56.048 -0.051 0.000 1.273 29 H CB -0.389 29.358 29.762 -0.026 0.000 1.367 29 H HN 0.732 nan 8.280 nan 0.000 0.498 30 E N -0.019 120.250 120.200 0.116 0.000 2.208 30 E HA -0.243 4.107 4.350 0.000 0.000 0.202 30 E C 2.501 179.071 176.600 -0.051 0.000 1.014 30 E CA 1.146 57.572 56.400 0.043 0.000 0.819 30 E CB -0.032 29.653 29.700 -0.025 0.000 0.735 30 E HN 0.518 nan 8.360 nan 0.000 0.469 31 R N 0.180 120.551 120.500 -0.216 0.000 2.052 31 R HA -0.055 4.285 4.340 0.000 0.000 0.226 31 R C 2.549 178.818 176.300 -0.052 0.000 1.145 31 R CA 1.138 57.041 56.100 -0.330 0.000 0.952 31 R CB -0.455 29.432 30.300 -0.687 0.000 0.847 31 R HN 0.020 nan 8.270 nan 0.000 0.431 32 V N 1.712 121.551 119.914 -0.124 0.000 2.317 32 V HA -0.330 3.790 4.120 0.000 0.000 0.251 32 V C 2.500 178.572 176.094 -0.036 0.000 1.065 32 V CA 2.114 64.349 62.300 -0.109 0.000 1.049 32 V CB -0.965 30.681 31.823 -0.296 0.000 0.651 32 V HN 0.453 nan 8.190 nan 0.000 0.450 33 A N -0.437 122.366 122.820 -0.028 0.000 1.883 33 A HA -0.244 4.076 4.320 0.000 0.000 0.217 33 A C 2.097 179.732 177.584 0.086 0.000 1.186 33 A CA 2.158 54.227 52.037 0.054 0.000 0.624 33 A CB -0.699 18.378 19.000 0.128 0.000 0.822 33 A HN 0.521 nan 8.150 nan 0.000 0.444 34 F N 1.007 120.946 119.950 -0.017 0.000 2.031 34 F HA -0.019 4.508 4.527 0.000 0.000 0.295 34 F C 2.419 178.236 175.800 0.028 0.000 1.133 34 F CA 1.708 59.712 58.000 0.006 0.000 1.188 34 F CB -0.995 38.033 39.000 0.047 0.000 0.974 34 F HN 0.214 nan 8.300 nan 0.000 0.473 35 G N 0.894 109.999 108.800 0.508 0.000 2.553 35 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 35 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 35 G C 1.668 176.708 174.900 0.234 0.000 1.195 35 G CA 1.303 46.632 45.100 0.381 0.000 0.779 35 G HN 0.471 nan 8.290 nan 0.000 0.577 36 L N 0.612 121.924 121.223 0.149 0.000 1.956 36 L HA -0.118 4.222 4.340 0.000 0.000 0.216 36 L C 2.736 179.612 176.870 0.010 0.000 1.073 36 L CA 2.953 57.836 54.840 0.073 0.000 0.762 36 L CB -0.802 41.208 42.059 -0.082 0.000 0.889 36 L HN 0.482 nan 8.230 nan 0.000 0.433 37 E N -0.923 119.239 120.200 -0.064 0.000 2.114 37 E HA -0.312 4.038 4.350 0.000 0.000 0.199 37 E C 2.180 178.690 176.600 -0.149 0.000 1.008 37 E CA 1.916 58.246 56.400 -0.116 0.000 0.810 37 E CB -0.315 29.273 29.700 -0.187 0.000 0.739 37 E HN 0.453 nan 8.360 nan 0.000 0.456 38 L N 0.028 121.106 121.223 -0.242 0.000 1.955 38 L HA -0.158 4.182 4.340 0.000 0.000 0.213 38 L C 2.008 178.714 176.870 -0.275 0.000 1.072 38 L CA 2.135 56.767 54.840 -0.346 0.000 0.755 38 L CB -1.040 40.736 42.059 -0.471 0.000 0.888 38 L HN 0.302 nan 8.230 nan 0.000 0.432 39 W N 0.091 121.406 121.300 0.025 0.000 2.350 39 W HA -0.205 4.455 4.660 -0.000 0.000 0.289 39 W C 2.917 179.441 176.519 0.009 0.000 1.215 39 W CA 1.580 58.981 57.345 0.094 0.000 1.236 39 W CB -0.285 29.358 29.460 0.306 0.000 1.130 39 W HN 0.196 nan 8.180 nan 0.000 0.541 40 R N 0.803 121.404 120.500 0.169 0.000 2.070 40 R HA -0.190 4.150 4.340 0.000 0.000 0.232 40 R C 1.619 177.935 176.300 0.026 0.000 1.138 40 R CA 2.408 58.556 56.100 0.079 0.000 0.936 40 R CB -0.633 29.690 30.300 0.039 0.000 0.839 40 R HN 0.021 nan 8.270 nan 0.000 0.429 41 D N 0.171 120.557 120.400 -0.022 0.000 2.158 41 D HA -0.175 4.465 4.640 0.000 0.000 0.197 41 D C 1.802 177.936 176.300 -0.278 0.000 0.995 41 D CA 1.426 55.400 54.000 -0.043 0.000 0.846 41 D CB -0.040 40.811 40.800 0.085 0.000 0.941 41 D HN 0.315 nan 8.370 nan 0.000 0.456 42 I N 0.152 120.458 120.570 -0.439 0.000 2.163 42 I HA -0.207 3.963 4.170 0.000 0.000 0.240 42 I C 2.175 178.252 176.117 -0.068 0.000 1.081 42 I CA 0.833 61.828 61.300 -0.508 0.000 1.353 42 I CB -0.108 37.771 38.000 -0.202 0.000 1.054 42 I HN 0.014 nan 8.210 nan 0.000 0.407 43 I N 0.561 121.180 120.570 0.082 0.000 2.394 43 I HA -0.278 3.892 4.170 0.000 0.000 0.251 43 I C 1.779 177.923 176.117 0.045 0.000 1.136 43 I CA 1.171 62.532 61.300 0.101 0.000 1.425 43 I CB -0.420 37.645 38.000 0.107 0.000 1.079 43 I HN 0.237 nan 8.210 nan 0.000 0.425 44 D N 0.438 120.848 120.400 0.016 0.000 2.183 44 D HA -0.180 4.460 4.640 0.000 0.000 0.203 44 D C 1.736 178.022 176.300 -0.023 0.000 0.969 44 D CA 1.151 55.155 54.000 0.007 0.000 0.842 44 D CB -0.181 40.628 40.800 0.014 0.000 0.957 44 D HN 0.283 nan 8.370 nan 0.000 0.484 45 D N -0.973 119.399 120.400 -0.047 0.000 2.137 45 D HA -0.085 4.555 4.640 0.000 0.000 0.202 45 D C 0.107 176.177 176.300 -0.383 0.000 0.970 45 D CA 0.934 54.833 54.000 -0.169 0.000 0.837 45 D CB 0.328 41.102 40.800 -0.043 0.000 0.981 45 D HN 0.166 nan 8.370 nan 0.000 0.475 46 H N -0.835 118.288 119.070 0.089 0.000 2.488 46 H HA 0.186 4.742 4.556 -0.000 0.000 0.237 46 H C -1.879 173.494 175.328 0.075 0.000 1.395 46 H CA -1.280 54.834 56.048 0.111 0.000 1.491 46 H CB 1.519 31.388 29.762 0.178 0.000 1.567 46 H HN 0.181 nan 8.280 nan 0.000 0.508 47 P HA -0.147 nan 4.420 nan 0.000 0.229 47 P C 0.610 177.955 177.300 0.075 0.000 1.150 47 P CA 0.848 63.995 63.100 0.079 0.000 0.765 47 P CB 0.421 32.152 31.700 0.053 0.000 0.783 48 E N 0.053 120.333 120.200 0.135 0.000 2.265 48 E HA -0.101 4.249 4.350 0.000 0.000 0.196 48 E C 2.012 178.628 176.600 0.026 0.000 0.996 48 E CA 0.791 57.274 56.400 0.137 0.000 0.832 48 E CB -0.732 29.131 29.700 0.271 0.000 0.756 48 E HN 0.365 nan 8.360 nan 0.000 0.491 49 I N 0.992 121.496 120.570 -0.109 0.000 2.546 49 I HA -0.189 3.981 4.170 0.000 0.000 0.255 49 I C 1.780 177.717 176.117 -0.300 0.000 1.163 49 I CA 0.786 61.841 61.300 -0.410 0.000 1.457 49 I CB -0.235 37.500 38.000 -0.443 0.000 1.092 49 I HN 0.013 nan 8.210 nan 0.000 0.434 50 K N 1.310 121.653 120.400 -0.095 0.000 2.442 50 K HA -0.161 4.159 4.320 0.000 0.000 0.200 50 K C 2.116 178.682 176.600 -0.057 0.000 1.045 50 K CA 1.073 57.338 56.287 -0.036 0.000 0.937 50 K CB -0.165 32.323 32.500 -0.021 0.000 0.757 50 K HN 0.373 nan 8.250 nan 0.000 0.474 51 A N 2.534 125.295 122.820 -0.098 0.000 1.825 51 A HA -0.094 4.226 4.320 0.000 0.000 0.214 51 A C -0.387 177.139 177.584 -0.097 0.000 1.206 51 A CA 0.999 52.994 52.037 -0.070 0.000 0.609 51 A CB -1.493 17.487 19.000 -0.033 0.000 0.851 51 A HN 0.170 nan 8.150 nan 0.000 0.445 52 P HA -0.110 nan 4.420 nan 0.000 0.222 52 P C 0.751 177.990 177.300 -0.102 0.000 1.147 52 P CA 0.826 63.817 63.100 -0.183 0.000 0.790 52 P CB -0.244 31.290 31.700 -0.276 0.000 0.780 53 F N -0.001 119.858 119.950 -0.151 0.000 2.725 53 F HA 0.080 4.607 4.527 0.000 0.000 0.303 53 F C 2.435 178.149 175.800 -0.144 0.000 1.167 53 F CA -0.396 57.487 58.000 -0.194 0.000 1.403 53 F CB -0.128 38.765 39.000 -0.177 0.000 1.077 53 F HN -0.003 nan 8.300 nan 0.000 0.537 54 S N 0.553 116.282 115.700 0.048 0.000 2.402 54 S HA -0.166 4.304 4.470 0.000 0.000 0.229 54 S C 2.456 177.055 174.600 -0.003 0.000 1.021 54 S CA 0.961 59.167 58.200 0.010 0.000 0.974 54 S CB -0.120 63.077 63.200 -0.006 0.000 0.800 54 S HN 0.295 nan 8.310 nan 0.000 0.484 55 R N 1.034 121.525 120.500 -0.015 0.000 2.092 55 R HA -0.016 4.324 4.340 0.000 0.000 0.231 55 R C 1.152 177.424 176.300 -0.047 0.000 1.119 55 R CA 1.520 57.600 56.100 -0.033 0.000 0.970 55 R CB -0.565 29.707 30.300 -0.047 0.000 0.864 55 R HN 0.489 nan 8.270 nan 0.000 0.440 56 V N -0.830 119.039 119.914 -0.075 0.000 2.615 56 V HA 0.369 4.489 4.120 0.000 0.000 0.308 56 V C -0.166 175.954 176.094 0.042 0.000 1.257 56 V CA -0.670 61.585 62.300 -0.076 0.000 1.454 56 V CB -0.445 31.204 31.823 -0.291 0.000 1.537 56 V HN 0.147 nan 8.190 nan 0.000 0.566 57 R N 1.391 121.903 120.500 0.021 0.000 2.670 57 R HA -0.199 4.141 4.340 0.000 0.000 0.240 57 R C 1.495 177.764 176.300 -0.051 0.000 0.829 57 R CA 0.633 56.738 56.100 0.008 0.000 0.606 57 R CB -1.116 29.199 30.300 0.026 0.000 1.372 57 R HN 0.882 nan 8.270 nan 0.000 0.525 58 G N 1.062 109.811 108.800 -0.084 0.000 2.650 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 58 G C 1.112 175.835 174.900 -0.296 0.000 1.136 58 G CA 0.565 45.494 45.100 -0.285 0.000 0.789 58 G HN 0.671 nan 8.290 nan 0.000 0.536 59 D N 0.493 120.803 120.400 -0.151 0.000 2.144 59 D HA -0.115 4.525 4.640 0.000 0.000 0.200 59 D C 0.671 176.905 176.300 -0.111 0.000 0.978 59 D CA 0.462 54.400 54.000 -0.104 0.000 0.833 59 D CB -0.217 40.552 40.800 -0.052 0.000 0.961 59 D HN 0.219 nan 8.370 nan 0.000 0.470 60 N N 0.903 119.536 118.700 -0.113 0.000 2.707 60 N HA 0.103 4.843 4.740 0.000 0.000 0.235 60 N C 1.269 176.728 175.510 -0.085 0.000 1.028 60 N CA -0.414 52.615 53.050 -0.036 0.000 0.906 60 N CB 0.798 39.295 38.487 0.016 0.000 1.131 60 N HN 0.228 nan 8.380 nan 0.000 0.509 61 I N -0.160 120.297 120.570 -0.189 0.000 2.756 61 I HA -0.115 4.055 4.170 0.000 0.000 0.262 61 I C 0.463 176.629 176.117 0.083 0.000 1.225 61 I CA 0.853 61.946 61.300 -0.344 0.000 1.472 61 I CB -0.362 37.393 38.000 -0.409 0.000 1.094 61 I HN 0.193 nan 8.210 nan 0.000 0.454 62 Y N 2.433 122.761 120.300 0.047 0.000 2.544 62 Y HA 0.093 4.643 4.550 -0.000 0.000 0.286 62 Y C 2.087 178.036 175.900 0.081 0.000 1.141 62 Y CA 0.120 58.267 58.100 0.079 0.000 1.299 62 Y CB -0.553 37.933 38.460 0.044 0.000 1.030 62 Y HN 0.277 nan 8.280 nan 0.000 0.543 63 S N 1.731 117.559 115.700 0.213 0.000 2.584 63 S HA 0.036 4.506 4.470 0.000 0.000 0.270 63 S C -1.379 173.299 174.600 0.130 0.000 1.346 63 S CA -1.022 57.265 58.200 0.145 0.000 1.018 63 S CB 1.127 64.393 63.200 0.110 0.000 0.899 63 S HN 0.067 nan 8.310 nan 0.000 0.542 64 P HA -0.059 nan 4.420 nan 0.000 0.217 64 P C 0.970 178.296 177.300 0.044 0.000 1.151 64 P CA 1.082 64.215 63.100 0.054 0.000 0.828 64 P CB 0.036 31.759 31.700 0.039 0.000 0.788 65 E N -0.342 119.891 120.200 0.054 0.000 2.049 65 E HA -0.184 4.166 4.350 0.000 0.000 0.198 65 E C 1.868 178.494 176.600 0.044 0.000 1.007 65 E CA 1.279 57.703 56.400 0.039 0.000 0.809 65 E CB -1.250 28.475 29.700 0.042 0.000 0.749 65 E HN 0.212 nan 8.360 nan 0.000 0.450 66 F N 0.507 120.419 119.950 -0.064 0.000 2.146 66 F HA 0.012 4.539 4.527 0.000 0.000 0.298 66 F C 2.162 177.919 175.800 -0.071 0.000 1.096 66 F CA 1.655 59.590 58.000 -0.107 0.000 1.275 66 F CB -0.714 38.206 39.000 -0.134 0.000 1.008 66 F HN 0.070 nan 8.300 nan 0.000 0.480 67 G N 0.057 108.857 108.800 0.001 0.000 2.513 67 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 67 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 67 G C 1.859 176.670 174.900 -0.147 0.000 1.160 67 G CA 1.167 46.222 45.100 -0.075 0.000 0.767 67 G HN 0.625 nan 8.290 nan 0.000 0.571 68 A N 0.693 123.453 122.820 -0.100 0.000 1.841 68 A HA -0.190 4.130 4.320 0.000 0.000 0.216 68 A C 2.088 179.586 177.584 -0.143 0.000 1.199 68 A CA 2.325 54.310 52.037 -0.086 0.000 0.621 68 A CB -1.166 17.807 19.000 -0.045 0.000 0.835 68 A HN 0.573 nan 8.150 nan 0.000 0.445 69 H N 0.391 119.268 119.070 -0.321 0.000 2.255 69 H HA -0.199 4.357 4.556 0.000 0.000 0.290 69 H C 2.395 177.455 175.328 -0.447 0.000 1.087 69 H CA 2.701 58.489 56.048 -0.433 0.000 1.213 69 H CB -0.709 28.645 29.762 -0.681 0.000 1.349 69 H HN 0.425 nan 8.280 nan 0.000 0.487 70 S N -0.887 114.332 115.700 -0.802 0.000 2.390 70 S HA -0.362 4.108 4.470 0.000 0.000 0.234 70 S C 2.247 176.756 174.600 -0.152 0.000 1.063 70 S CA 2.216 60.113 58.200 -0.506 0.000 1.108 70 S CB -0.470 62.551 63.200 -0.298 0.000 0.975 70 S HN 0.596 nan 8.310 nan 0.000 0.442 71 Q N 0.828 120.558 119.800 -0.116 0.000 2.020 71 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 71 Q C 2.448 178.447 176.000 -0.002 0.000 0.982 71 Q CA 1.720 57.526 55.803 0.003 0.000 0.838 71 Q CB -0.417 28.313 28.738 -0.014 0.000 0.899 71 Q HN 0.590 nan 8.270 nan 0.000 0.423 72 R N -0.705 119.746 120.500 -0.083 0.000 2.119 72 R HA -0.172 4.168 4.340 0.000 0.000 0.246 72 R C 2.197 178.464 176.300 -0.055 0.000 1.146 72 R CA 1.677 57.742 56.100 -0.058 0.000 0.962 72 R CB -0.789 29.466 30.300 -0.074 0.000 0.863 72 R HN 0.168 nan 8.270 nan 0.000 0.442 73 V N 1.560 121.388 119.914 -0.143 0.000 2.214 73 V HA -0.275 3.845 4.120 0.000 0.000 0.245 73 V C 2.491 178.608 176.094 0.040 0.000 1.047 73 V CA 1.679 63.944 62.300 -0.058 0.000 0.998 73 V CB -0.634 31.171 31.823 -0.031 0.000 0.633 73 V HN 0.267 nan 8.190 nan 0.000 0.446 74 L N 0.336 121.626 121.223 0.111 0.000 2.064 74 L HA -0.261 4.079 4.340 0.000 0.000 0.216 74 L C 2.744 179.620 176.870 0.010 0.000 1.077 74 L CA 2.584 57.478 54.840 0.090 0.000 0.766 74 L CB -1.691 40.499 42.059 0.218 0.000 0.890 74 L HN 0.539 nan 8.230 nan 0.000 0.435 75 S N -0.146 115.609 115.700 0.092 0.000 2.359 75 S HA -0.170 4.300 4.470 0.000 0.000 0.223 75 S C 2.044 176.662 174.600 0.030 0.000 1.039 75 S CA 1.601 59.860 58.200 0.097 0.000 1.042 75 S CB -0.437 62.822 63.200 0.098 0.000 0.915 75 S HN 0.550 nan 8.310 nan 0.000 0.439 76 G N 1.582 110.388 108.800 0.011 0.000 2.440 76 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 76 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 76 G C 1.396 176.256 174.900 -0.066 0.000 1.154 76 G CA 1.180 46.275 45.100 -0.008 0.000 0.767 76 G HN 0.521 nan 8.290 nan 0.000 0.552 77 L N 1.017 122.175 121.223 -0.108 0.000 2.079 77 L HA -0.079 4.261 4.340 0.000 0.000 0.210 77 L C 2.233 178.894 176.870 -0.349 0.000 1.081 77 L CA 2.527 57.229 54.840 -0.229 0.000 0.752 77 L CB -0.572 41.335 42.059 -0.253 0.000 0.896 77 L HN 0.284 nan 8.230 nan 0.000 0.433 78 D N -0.358 119.904 120.400 -0.231 0.000 2.092 78 D HA -0.237 4.403 4.640 0.000 0.000 0.193 78 D C 2.181 178.430 176.300 -0.084 0.000 0.994 78 D CA 2.066 56.010 54.000 -0.095 0.000 0.828 78 D CB -0.033 40.871 40.800 0.175 0.000 0.963 78 D HN 0.505 nan 8.370 nan 0.000 0.450 79 I N 0.987 121.532 120.570 -0.042 0.000 2.069 79 I HA -0.353 3.817 4.170 0.000 0.000 0.237 79 I C 2.824 178.900 176.117 -0.067 0.000 1.053 79 I CA 2.050 63.334 61.300 -0.027 0.000 1.311 79 I CB -1.143 36.856 38.000 -0.002 0.000 1.030 79 I HN 0.192 nan 8.210 nan 0.000 0.398 80 T N 0.545 115.043 114.554 -0.093 0.000 2.592 80 T HA -0.268 4.082 4.350 0.000 0.000 0.267 80 T C 1.814 176.424 174.700 -0.149 0.000 1.060 80 T CA 1.947 63.981 62.100 -0.109 0.000 1.167 80 T CB -1.122 67.672 68.868 -0.123 0.000 0.863 80 T HN 0.329 nan 8.240 nan 0.000 0.431 81 I N 2.527 122.955 120.570 -0.236 0.000 2.248 81 I HA -0.170 4.000 4.170 0.000 0.000 0.248 81 I C 2.815 178.832 176.117 -0.166 0.000 1.107 81 I CA 1.738 62.869 61.300 -0.282 0.000 1.373 81 I CB -0.643 37.056 38.000 -0.502 0.000 1.055 81 I HN 0.503 nan 8.210 nan 0.000 0.418 82 S N -0.209 115.430 115.700 -0.100 0.000 2.607 82 S HA 0.089 4.559 4.470 0.000 0.000 0.224 82 S C 1.424 175.999 174.600 -0.041 0.000 0.969 82 S CA 0.279 58.457 58.200 -0.037 0.000 0.927 82 S CB -0.160 63.047 63.200 0.011 0.000 0.772 82 S HN 0.449 nan 8.310 nan 0.000 0.533 83 M N -0.104 119.458 119.600 -0.063 0.000 2.306 83 M HA 0.331 4.811 4.480 0.000 0.000 0.292 83 M C 0.434 176.696 176.300 -0.063 0.000 1.018 83 M CA -0.118 55.151 55.300 -0.051 0.000 1.007 83 M CB 0.202 32.776 32.600 -0.044 0.000 1.510 83 M HN 0.191 nan 8.290 nan 0.000 0.537 84 L N 1.655 122.826 121.223 -0.087 0.000 2.187 84 L HA -0.230 4.110 4.340 0.000 0.000 0.213 84 L C 2.296 179.123 176.870 -0.072 0.000 1.100 84 L CA 1.835 56.618 54.840 -0.094 0.000 0.765 84 L CB -0.896 41.083 42.059 -0.134 0.000 0.904 84 L HN 0.436 nan 8.230 nan 0.000 0.437 85 D N -1.858 118.507 120.400 -0.059 0.000 2.213 85 D HA -0.067 4.573 4.640 0.000 0.000 0.205 85 D C 0.793 177.071 176.300 -0.035 0.000 0.961 85 D CA 0.916 54.890 54.000 -0.044 0.000 0.853 85 D CB -0.457 40.322 40.800 -0.035 0.000 0.967 85 D HN 0.378 nan 8.370 nan 0.000 0.496 86 T N -0.263 114.271 114.554 -0.034 0.000 2.832 86 T HA 0.308 4.658 4.350 0.000 0.000 0.313 86 T C -1.656 173.026 174.700 -0.030 0.000 1.035 86 T CA -1.664 60.420 62.100 -0.027 0.000 0.950 86 T CB 2.230 71.085 68.868 -0.022 0.000 0.984 86 T HN -0.167 nan 8.240 nan 0.000 0.486 87 P HA -0.162 nan 4.420 nan 0.000 0.215 87 P C 1.271 178.556 177.300 -0.024 0.000 1.157 87 P CA 1.340 64.423 63.100 -0.029 0.000 0.863 87 P CB 0.216 31.900 31.700 -0.027 0.000 0.787 88 D N -0.031 120.357 120.400 -0.021 0.000 2.149 88 D HA -0.184 4.456 4.640 0.000 0.000 0.198 88 D C 1.958 178.247 176.300 -0.018 0.000 0.990 88 D CA 1.299 55.288 54.000 -0.018 0.000 0.839 88 D CB -0.984 39.806 40.800 -0.016 0.000 0.948 88 D HN 0.249 nan 8.370 nan 0.000 0.460 89 M N -0.530 119.058 119.600 -0.020 0.000 2.193 89 M HA -0.005 4.475 4.480 0.000 0.000 0.265 89 M C 2.307 178.596 176.300 -0.018 0.000 1.071 89 M CA 0.488 55.777 55.300 -0.019 0.000 1.140 89 M CB -0.107 32.482 32.600 -0.019 0.000 1.369 89 M HN 0.015 nan 8.290 nan 0.000 0.423 90 L N 1.150 122.358 121.223 -0.024 0.000 1.976 90 L HA -0.073 4.267 4.340 0.000 0.000 0.209 90 L C 2.592 179.450 176.870 -0.021 0.000 1.071 90 L CA 2.313 57.136 54.840 -0.029 0.000 0.746 90 L CB -1.053 40.981 42.059 -0.041 0.000 0.890 90 L HN 0.219 nan 8.230 nan 0.000 0.432 91 A N -0.425 122.382 122.820 -0.021 0.000 1.927 91 A HA -0.241 4.079 4.320 0.000 0.000 0.220 91 A C 2.425 180.006 177.584 -0.005 0.000 1.185 91 A CA 2.490 54.516 52.037 -0.017 0.000 0.639 91 A CB -1.314 17.675 19.000 -0.018 0.000 0.820 91 A HN 0.669 nan 8.150 nan 0.000 0.451 92 A N -1.224 121.594 122.820 -0.003 0.000 1.854 92 A HA -0.114 4.206 4.320 0.000 0.000 0.214 92 A C 2.163 179.768 177.584 0.035 0.000 1.192 92 A CA 2.037 54.079 52.037 0.007 0.000 0.611 92 A CB -0.604 18.391 19.000 -0.009 0.000 0.832 92 A HN 0.537 nan 8.150 nan 0.000 0.442 93 Q N 0.249 120.067 119.800 0.029 0.000 2.061 93 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 93 Q C 1.852 177.897 176.000 0.075 0.000 0.984 93 Q CA 2.031 57.873 55.803 0.065 0.000 0.846 93 Q CB -0.648 28.107 28.738 0.029 0.000 0.902 93 Q HN 0.637 nan 8.270 nan 0.000 0.421 94 L N -0.203 121.033 121.223 0.022 0.000 1.989 94 L HA -0.207 4.133 4.340 0.000 0.000 0.211 94 L C 2.468 179.344 176.870 0.011 0.000 1.071 94 L CA 1.258 56.096 54.840 -0.002 0.000 0.749 94 L CB -0.952 41.092 42.059 -0.025 0.000 0.890 94 L HN 0.364 nan 8.230 nan 0.000 0.431 95 A N -0.518 122.317 122.820 0.026 0.000 1.917 95 A HA -0.334 3.986 4.320 0.000 0.000 0.219 95 A C 2.126 179.755 177.584 0.075 0.000 1.182 95 A CA 2.245 54.302 52.037 0.033 0.000 0.633 95 A CB -0.941 18.079 19.000 0.033 0.000 0.819 95 A HN 0.577 nan 8.150 nan 0.000 0.448 96 H N -0.219 118.852 119.070 0.002 0.000 2.387 96 H HA 0.003 4.559 4.556 0.000 0.000 0.299 96 H C 1.688 177.039 175.328 0.039 0.000 1.090 96 H CA 1.923 57.982 56.048 0.018 0.000 1.332 96 H CB -0.292 29.479 29.762 0.014 0.000 1.386 96 H HN 0.385 nan 8.280 nan 0.000 0.516 97 L N -0.018 121.165 121.223 -0.065 0.000 2.093 97 L HA -0.123 4.217 4.340 0.000 0.000 0.208 97 L C 2.674 179.526 176.870 -0.030 0.000 1.085 97 L CA 1.459 56.241 54.840 -0.096 0.000 0.755 97 L CB -0.387 41.627 42.059 -0.075 0.000 0.904 97 L HN 0.262 nan 8.230 nan 0.000 0.435 98 K N 0.118 120.496 120.400 -0.037 0.000 2.074 98 K HA -0.195 4.125 4.320 0.000 0.000 0.209 98 K C 1.960 178.588 176.600 0.046 0.000 1.048 98 K CA 1.665 57.941 56.287 -0.018 0.000 0.926 98 K CB -0.026 32.452 32.500 -0.036 0.000 0.713 98 K HN 0.086 nan 8.250 nan 0.000 0.444 99 V N 1.552 121.480 119.914 0.023 0.000 2.295 99 V HA -0.269 3.851 4.120 0.000 0.000 0.246 99 V C 2.156 178.277 176.094 0.045 0.000 1.049 99 V CA 1.908 64.226 62.300 0.029 0.000 1.024 99 V CB -0.583 31.253 31.823 0.023 0.000 0.648 99 V HN 0.439 nan 8.190 nan 0.000 0.447 100 Q N -1.094 118.723 119.800 0.028 0.000 2.515 100 Q HA -0.204 4.136 4.340 0.000 0.000 0.215 100 Q C 1.858 177.893 176.000 0.059 0.000 0.983 100 Q CA 1.410 57.232 55.803 0.033 0.000 0.905 100 Q CB -0.108 28.628 28.738 -0.002 0.000 0.961 100 Q HN 0.767 nan 8.270 nan 0.000 0.503 101 H N -1.409 117.680 119.070 0.031 0.000 2.393 101 H HA 0.025 4.581 4.556 -0.000 0.000 0.301 101 H C 1.880 177.253 175.328 0.075 0.000 1.019 101 H CA 0.468 56.573 56.048 0.094 0.000 1.311 101 H CB -0.375 29.503 29.762 0.193 0.000 1.475 101 H HN -0.014 nan 8.280 nan 0.000 0.572 102 V N 1.697 121.714 119.914 0.171 0.000 2.357 102 V HA -0.279 3.841 4.120 0.000 0.000 0.257 102 V C 1.304 177.434 176.094 0.059 0.000 1.082 102 V CA 2.085 64.436 62.300 0.085 0.000 1.078 102 V CB -0.199 31.649 31.823 0.040 0.000 0.663 102 V HN 0.465 nan 8.190 nan 0.000 0.455 103 E N 0.429 120.658 120.200 0.049 0.000 2.533 103 E HA -0.066 4.284 4.350 0.000 0.000 0.203 103 E C 0.683 177.297 176.600 0.023 0.000 1.101 103 E CA 0.472 56.888 56.400 0.026 0.000 0.894 103 E CB -0.258 29.451 29.700 0.014 0.000 0.843 103 E HN 0.707 nan 8.360 nan 0.000 0.552 104 R N 0.094 120.618 120.500 0.039 0.000 2.771 104 R HA 0.310 4.650 4.340 0.000 0.000 0.274 104 R C -0.212 176.125 176.300 0.061 0.000 0.987 104 R CA -0.829 55.293 56.100 0.036 0.000 0.908 104 R CB 0.879 31.191 30.300 0.020 0.000 1.213 104 R HN -0.155 nan 8.270 nan 0.000 0.468 105 N N 2.399 121.131 118.700 0.053 0.000 2.394 105 N HA 0.034 4.774 4.740 0.000 0.000 0.288 105 N C -0.907 174.677 175.510 0.124 0.000 1.272 105 N CA 0.593 53.680 53.050 0.061 0.000 1.004 105 N CB 0.223 38.738 38.487 0.046 0.000 1.393 105 N HN 0.332 nan 8.380 nan 0.000 0.488 106 L N 2.736 124.041 121.223 0.137 0.000 2.353 106 L HA 0.293 4.633 4.340 0.000 0.000 0.270 106 L C 0.047 176.962 176.870 0.076 0.000 1.003 106 L CA -0.991 54.005 54.840 0.261 0.000 0.862 106 L CB 1.086 43.382 42.059 0.394 0.000 1.221 106 L HN -0.037 nan 8.230 nan 0.000 0.430 107 K N 5.087 125.344 120.400 -0.239 0.000 2.430 107 K HA 0.038 4.358 4.320 0.000 0.000 0.280 107 K C -1.250 175.217 176.600 -0.222 0.000 1.063 107 K CA -1.210 54.830 56.287 -0.412 0.000 1.071 107 K CB 0.246 32.248 32.500 -0.831 0.000 0.899 107 K HN 0.261 nan 8.250 nan 0.000 0.473 108 P HA -0.274 nan 4.420 nan 0.000 0.221 108 P C 0.208 177.520 177.300 0.021 0.000 1.141 108 P CA 1.386 64.426 63.100 -0.100 0.000 0.794 108 P CB 0.249 31.868 31.700 -0.135 0.000 0.764 109 E N -0.918 119.257 120.200 -0.043 0.000 2.274 109 E HA -0.112 4.238 4.350 0.000 0.000 0.194 109 E C 1.962 178.677 176.600 0.192 0.000 0.996 109 E CA 0.314 56.727 56.400 0.021 0.000 0.840 109 E CB -1.104 28.546 29.700 -0.083 0.000 0.772 109 E HN 0.258 nan 8.360 nan 0.000 0.491 110 F N 0.575 120.649 119.950 0.207 0.000 2.126 110 F HA -0.200 4.327 4.527 0.000 0.000 0.299 110 F C 1.910 177.885 175.800 0.292 0.000 1.096 110 F CA 0.579 58.706 58.000 0.212 0.000 1.255 110 F CB -0.177 38.954 39.000 0.218 0.000 0.997 110 F HN -0.021 nan 8.300 nan 0.000 0.479 111 F N 0.414 120.554 119.950 0.317 0.000 2.134 111 F HA -0.199 4.328 4.527 0.000 0.000 0.299 111 F C 2.119 178.074 175.800 0.258 0.000 1.097 111 F CA 1.081 59.230 58.000 0.248 0.000 1.264 111 F CB -1.120 37.950 39.000 0.117 0.000 1.001 111 F HN -0.082 nan 8.300 nan 0.000 0.479 112 D N 0.250 120.884 120.400 0.391 0.000 2.221 112 D HA -0.141 4.499 4.640 0.000 0.000 0.204 112 D C 2.376 178.842 176.300 0.276 0.000 0.982 112 D CA 1.093 55.254 54.000 0.269 0.000 0.857 112 D CB -0.284 40.627 40.800 0.184 0.000 0.934 112 D HN 0.261 nan 8.370 nan 0.000 0.475 113 I N -0.286 120.475 120.570 0.317 0.000 2.206 113 I HA -0.184 3.986 4.170 0.000 0.000 0.239 113 I C 2.199 178.541 176.117 0.376 0.000 1.078 113 I CA 0.408 61.916 61.300 0.346 0.000 1.367 113 I CB -0.327 37.886 38.000 0.354 0.000 1.078 113 I HN -0.113 nan 8.210 nan 0.000 0.413 114 F N 1.837 121.898 119.950 0.186 0.000 2.063 114 F HA -0.339 4.188 4.527 -0.000 0.000 0.298 114 F C 2.302 178.155 175.800 0.087 0.000 1.109 114 F CA 1.981 60.017 58.000 0.060 0.000 1.212 114 F CB -0.369 38.608 39.000 -0.039 0.000 0.973 114 F HN -0.025 nan 8.300 nan 0.000 0.480 115 L N 1.143 122.545 121.223 0.298 0.000 2.012 115 L HA -0.231 4.109 4.340 0.000 0.000 0.210 115 L C 2.504 179.417 176.870 0.072 0.000 1.073 115 L CA 2.213 57.160 54.840 0.177 0.000 0.748 115 L CB -1.209 40.993 42.059 0.239 0.000 0.891 115 L HN 0.250 nan 8.230 nan 0.000 0.431 116 K N -1.292 119.177 120.400 0.115 0.000 2.034 116 K HA -0.292 4.028 4.320 0.000 0.000 0.214 116 K C 2.108 178.656 176.600 -0.087 0.000 1.051 116 K CA 2.409 58.716 56.287 0.034 0.000 0.931 116 K CB -0.299 32.208 32.500 0.012 0.000 0.715 116 K HN 0.538 nan 8.250 nan 0.000 0.446 117 H N 0.007 119.027 119.070 -0.084 0.000 2.333 117 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 117 H C 1.781 176.974 175.328 -0.225 0.000 1.075 117 H CA 1.393 57.359 56.048 -0.137 0.000 1.348 117 H CB -0.233 29.401 29.762 -0.212 0.000 1.393 117 H HN 0.126 nan 8.280 nan 0.000 0.509 118 L N 0.580 121.635 121.223 -0.280 0.000 2.089 118 L HA -0.203 4.137 4.340 0.000 0.000 0.213 118 L C 1.731 178.482 176.870 -0.198 0.000 1.079 118 L CA 1.583 56.241 54.840 -0.303 0.000 0.758 118 L CB -0.593 41.244 42.059 -0.370 0.000 0.891 118 L HN 0.295 nan 8.230 nan 0.000 0.433 119 L N -1.921 119.226 121.223 -0.126 0.000 2.095 119 L HA -0.176 4.164 4.340 0.000 0.000 0.204 119 L C 2.567 179.338 176.870 -0.164 0.000 1.080 119 L CA 1.185 55.962 54.840 -0.106 0.000 0.759 119 L CB -0.800 41.260 42.059 0.001 0.000 0.914 119 L HN 0.394 nan 8.230 nan 0.000 0.439 120 H N 0.101 119.068 119.070 -0.172 0.000 2.290 120 H HA -0.169 4.387 4.556 0.000 0.000 0.298 120 H C 2.084 177.257 175.328 -0.260 0.000 1.087 120 H CA 2.179 58.125 56.048 -0.171 0.000 1.291 120 H CB -0.198 29.455 29.762 -0.181 0.000 1.369 120 H HN -0.028 nan 8.280 nan 0.000 0.492 121 V N 0.689 120.394 119.914 -0.347 0.000 2.261 121 V HA -0.259 3.861 4.120 0.000 0.000 0.246 121 V C 2.802 178.592 176.094 -0.505 0.000 1.047 121 V CA 1.948 63.960 62.300 -0.480 0.000 1.015 121 V CB -0.747 30.739 31.823 -0.562 0.000 0.642 121 V HN 0.413 nan 8.190 nan 0.000 0.446 122 L N 0.421 121.334 121.223 -0.516 0.000 2.129 122 L HA -0.153 4.187 4.340 0.000 0.000 0.212 122 L C 2.627 178.910 176.870 -0.980 0.000 1.087 122 L CA 1.645 56.084 54.840 -0.668 0.000 0.757 122 L CB -1.268 40.200 42.059 -0.985 0.000 0.896 122 L HN 0.509 nan 8.230 nan 0.000 0.434 123 G N -0.073 108.098 108.800 -1.048 0.000 2.446 123 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 123 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 123 G C 1.122 175.772 174.900 -0.417 0.000 1.168 123 G CA 1.088 45.744 45.100 -0.739 0.000 0.771 123 G HN 0.301 nan 8.290 nan 0.000 0.551 124 D N 0.175 120.329 120.400 -0.411 0.000 2.078 124 D HA -0.055 4.585 4.640 0.000 0.000 0.193 124 D C 2.733 178.910 176.300 -0.205 0.000 0.990 124 D CA 0.558 54.387 54.000 -0.286 0.000 0.827 124 D CB -0.225 40.388 40.800 -0.312 0.000 0.975 124 D HN 0.011 nan 8.370 nan 0.000 0.451 125 R N 0.266 120.637 120.500 -0.214 0.000 2.094 125 R HA -0.090 4.250 4.340 0.000 0.000 0.239 125 R C 2.523 178.786 176.300 -0.061 0.000 1.137 125 R CA 0.806 56.842 56.100 -0.108 0.000 0.943 125 R CB -0.974 29.298 30.300 -0.046 0.000 0.850 125 R HN 0.317 nan 8.270 nan 0.000 0.433 126 L N -0.903 120.262 121.223 -0.097 0.000 2.270 126 L HA 0.080 4.420 4.340 0.000 0.000 0.210 126 L C 1.513 178.428 176.870 0.074 0.000 1.104 126 L CA 0.660 55.522 54.840 0.038 0.000 0.804 126 L CB -0.443 41.679 42.059 0.105 0.000 0.937 126 L HN 0.445 nan 8.230 nan 0.000 0.450 127 G N 0.512 109.300 108.800 -0.019 0.000 2.488 127 G HA2 -0.384 3.576 3.960 0.000 0.000 0.237 127 G HA3 -0.384 3.576 3.960 0.000 0.000 0.237 127 G C 0.671 175.569 174.900 -0.004 0.000 1.209 127 G CA 0.303 45.382 45.100 -0.035 0.000 0.929 127 G HN 0.213 nan 8.290 nan 0.000 0.578 128 T N -2.019 112.459 114.554 -0.126 0.000 3.067 128 T HA 0.053 4.403 4.350 0.000 0.000 0.261 128 T C 1.824 176.511 174.700 -0.021 0.000 1.110 128 T CA 1.878 63.925 62.100 -0.090 0.000 1.113 128 T CB -0.358 68.410 68.868 -0.167 0.000 0.917 128 T HN 0.646 nan 8.240 nan 0.000 0.499 129 H N 0.165 119.324 119.070 0.148 0.000 2.462 129 H HA 0.137 4.693 4.556 0.000 0.000 0.292 129 H C 0.620 176.089 175.328 0.234 0.000 1.049 129 H CA 0.033 56.176 56.048 0.158 0.000 1.334 129 H CB -0.753 29.094 29.762 0.141 0.000 1.404 129 H HN 0.456 nan 8.280 nan 0.000 0.544 130 F N 3.855 123.920 119.950 0.192 0.000 2.473 130 F HA -0.125 4.402 4.527 -0.000 0.000 0.405 130 F C 0.519 176.463 175.800 0.239 0.000 0.988 130 F CA -0.616 57.491 58.000 0.178 0.000 1.096 130 F CB 0.063 39.106 39.000 0.072 0.000 0.944 130 F HN -0.091 nan 8.300 nan 0.000 0.530 131 D N 7.013 127.395 120.400 -0.030 0.000 2.551 131 D HA -0.045 4.595 4.640 0.000 0.000 0.223 131 D C 1.205 177.332 176.300 -0.289 0.000 1.144 131 D CA -0.071 53.889 54.000 -0.066 0.000 1.025 131 D CB -0.603 40.252 40.800 0.092 0.000 1.085 131 D HN 0.529 nan 8.370 nan 0.000 0.506 132 F N 2.632 122.164 119.950 -0.697 0.000 2.045 132 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 132 F C 2.137 177.858 175.800 -0.130 0.000 1.114 132 F CA 2.416 60.082 58.000 -0.556 0.000 1.207 132 F CB -0.519 38.329 39.000 -0.253 0.000 0.964 132 F HN 0.353 nan 8.300 nan 0.000 0.486 133 G N -0.353 108.615 108.800 0.280 0.000 2.631 133 G HA2 -0.378 3.582 3.960 0.000 0.000 0.219 133 G HA3 -0.378 3.582 3.960 0.000 0.000 0.219 133 G C 1.839 176.813 174.900 0.123 0.000 1.214 133 G CA 1.726 46.961 45.100 0.225 0.000 0.785 133 G HN 0.729 nan 8.290 nan 0.000 0.596 134 A N -0.090 122.762 122.820 0.054 0.000 1.892 134 A HA -0.124 4.196 4.320 0.000 0.000 0.218 134 A C 2.221 179.762 177.584 -0.072 0.000 1.188 134 A CA 1.905 53.925 52.037 -0.028 0.000 0.631 134 A CB -0.782 18.175 19.000 -0.071 0.000 0.822 134 A HN 0.555 nan 8.150 nan 0.000 0.447 135 W N -1.402 119.818 121.300 -0.133 0.000 2.353 135 W HA -0.098 4.562 4.660 -0.000 0.000 0.319 135 W C 2.404 178.869 176.519 -0.089 0.000 1.207 135 W CA 1.679 58.961 57.345 -0.104 0.000 1.291 135 W CB -0.955 28.443 29.460 -0.102 0.000 1.159 135 W HN 0.606 nan 8.180 nan 0.000 0.478 136 H N 0.441 119.488 119.070 -0.038 0.000 2.265 136 H HA -0.207 4.349 4.556 -0.000 0.000 0.293 136 H C 1.737 177.063 175.328 -0.003 0.000 1.089 136 H CA 2.547 58.549 56.048 -0.076 0.000 1.244 136 H CB -0.570 29.126 29.762 -0.110 0.000 1.355 136 H HN -0.080 nan 8.280 nan 0.000 0.485 137 D N -1.093 119.340 120.400 0.055 0.000 2.149 137 D HA -0.170 4.470 4.640 0.000 0.000 0.198 137 D C 2.443 178.699 176.300 -0.074 0.000 0.990 137 D CA 1.289 55.275 54.000 -0.022 0.000 0.839 137 D CB -0.706 40.101 40.800 0.012 0.000 0.948 137 D HN 0.374 nan 8.370 nan 0.000 0.460 138 c N -0.565 117.983 118.600 -0.086 0.000 2.538 138 c HA 0.041 4.611 4.570 0.000 0.000 0.281 138 c C 2.768 176.788 174.090 -0.118 0.000 1.320 138 c CA 0.047 56.296 56.329 -0.133 0.000 1.714 138 c CB -0.628 41.744 42.510 -0.230 0.000 2.095 138 c HN 0.116 nan 8.230 nan 0.000 0.497 139 V N 0.851 120.727 119.914 -0.063 0.000 2.515 139 V HA -0.165 3.955 4.120 0.000 0.000 0.250 139 V C 2.280 178.365 176.094 -0.014 0.000 1.058 139 V CA 2.218 64.515 62.300 -0.005 0.000 1.064 139 V CB -0.700 31.216 31.823 0.155 0.000 0.675 139 V HN 0.570 nan 8.190 nan 0.000 0.461 140 D N -0.028 120.333 120.400 -0.066 0.000 2.103 140 D HA -0.279 4.361 4.640 0.000 0.000 0.190 140 D C 2.230 178.493 176.300 -0.063 0.000 0.997 140 D CA 2.081 56.023 54.000 -0.096 0.000 0.833 140 D CB -0.107 40.562 40.800 -0.220 0.000 0.961 140 D HN 0.558 nan 8.370 nan 0.000 0.447 141 Q N 0.085 119.840 119.800 -0.076 0.000 2.217 141 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 141 Q C 2.420 178.386 176.000 -0.057 0.000 0.988 141 Q CA 1.337 57.100 55.803 -0.065 0.000 0.878 141 Q CB -0.149 28.547 28.738 -0.070 0.000 0.909 141 Q HN 0.425 nan 8.270 nan 0.000 0.424 142 I N -0.099 120.439 120.570 -0.054 0.000 2.439 142 I HA -0.226 3.944 4.170 0.000 0.000 0.251 142 I C 2.120 178.224 176.117 -0.022 0.000 1.139 142 I CA 0.594 61.864 61.300 -0.050 0.000 1.438 142 I CB -0.149 37.812 38.000 -0.064 0.000 1.085 142 I HN 0.263 nan 8.210 nan 0.000 0.427 143 I N 0.778 121.357 120.570 0.015 0.000 2.193 143 I HA -0.263 3.907 4.170 0.000 0.000 0.240 143 I C 2.076 178.180 176.117 -0.022 0.000 1.084 143 I CA 1.319 62.664 61.300 0.075 0.000 1.365 143 I CB -0.497 37.595 38.000 0.154 0.000 1.064 143 I HN 0.218 nan 8.210 nan 0.000 0.410 144 D N 1.139 121.511 120.400 -0.047 0.000 2.190 144 D HA -0.173 4.467 4.640 0.000 0.000 0.200 144 D C 2.019 178.258 176.300 -0.103 0.000 0.992 144 D CA 1.631 55.579 54.000 -0.086 0.000 0.854 144 D CB -0.488 40.273 40.800 -0.066 0.000 0.936 144 D HN 0.447 nan 8.370 nan 0.000 0.462 145 G N -0.203 108.549 108.800 -0.079 0.000 2.776 145 G HA2 -0.001 3.959 3.960 0.000 0.000 0.209 145 G HA3 -0.001 3.959 3.960 0.000 0.000 0.209 145 G C 1.518 176.360 174.900 -0.097 0.000 1.145 145 G CA 0.093 45.148 45.100 -0.076 0.000 0.791 145 G HN 0.305 nan 8.290 nan 0.000 0.530 146 I N -1.632 118.854 120.570 -0.141 0.000 4.530 146 I HA 0.204 4.374 4.170 0.000 0.000 0.318 146 I C 1.322 177.184 176.117 -0.426 0.000 1.257 146 I CA -0.423 60.764 61.300 -0.189 0.000 1.301 146 I CB 0.176 38.119 38.000 -0.095 0.000 1.297 146 I HN -0.078 nan 8.210 nan 0.000 0.451 147 K N 0.000 120.034 120.400 -0.609 0.000 2.780 147 K HA 0.000 4.320 4.320 0.000 0.000 0.191 147 K CA 0.000 55.736 56.287 -0.918 0.000 0.838 147 K CB 0.000 32.204 32.500 -0.494 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543