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 1j1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGcHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHcRGS TPRc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.580 175.510 0.116 0.000 1.280 1 N CA 0.000 53.067 53.050 0.028 0.000 0.885 1 N CB 0.000 38.498 38.487 0.018 0.000 1.341 2 L N -0.085 121.203 121.223 0.108 0.000 2.042 2 L HA -0.098 4.244 4.340 0.004 0.000 0.210 2 L C 1.992 178.997 176.870 0.225 0.000 1.076 2 L CA 1.450 56.411 54.840 0.202 0.000 0.749 2 L CB -0.490 41.635 42.059 0.109 0.000 0.893 2 L HN 0.495 nan 8.230 nan 0.000 0.432 3 V N 0.098 120.092 119.914 0.134 0.000 2.427 3 V HA -0.269 3.853 4.120 0.004 0.000 0.248 3 V C 1.981 178.171 176.094 0.160 0.000 1.051 3 V CA 2.195 64.566 62.300 0.120 0.000 1.048 3 V CB -0.827 31.033 31.823 0.061 0.000 0.666 3 V HN 0.525 nan 8.190 nan 0.000 0.456 4 N N -0.321 118.429 118.700 0.084 0.000 2.120 4 N HA -0.184 4.559 4.740 0.004 0.000 0.188 4 N C 1.796 177.489 175.510 0.306 0.000 1.024 4 N CA 1.370 54.474 53.050 0.090 0.000 0.852 4 N CB -0.255 37.912 38.487 -0.532 0.000 1.003 4 N HN 0.427 nan 8.380 nan 0.000 0.424 5 F N 1.806 121.844 119.950 0.147 0.000 2.113 5 F HA -0.122 4.408 4.527 0.004 0.000 0.297 5 F C 2.451 178.314 175.800 0.106 0.000 1.103 5 F CA 1.325 59.413 58.000 0.148 0.000 1.248 5 F CB -0.772 38.338 39.000 0.183 0.000 0.999 5 F HN 0.173 nan 8.300 nan 0.000 0.475 6 H N 0.805 119.905 119.070 0.051 0.000 2.319 6 H HA -0.118 4.440 4.556 0.004 0.000 0.299 6 H C 2.412 177.731 175.328 -0.016 0.000 1.092 6 H CA 2.048 58.053 56.048 -0.073 0.000 1.302 6 H CB -0.018 29.751 29.762 0.011 0.000 1.373 6 H HN 0.237 nan 8.280 nan 0.000 0.497 7 R N -0.293 120.344 120.500 0.229 0.000 2.081 7 R HA -0.126 4.216 4.340 0.004 0.000 0.235 7 R C 2.710 179.110 176.300 0.167 0.000 1.131 7 R CA 1.410 57.640 56.100 0.216 0.000 0.960 7 R CB -0.223 30.245 30.300 0.281 0.000 0.856 7 R HN 0.346 nan 8.270 nan 0.000 0.436 8 M N 0.659 120.338 119.600 0.132 0.000 2.086 8 M HA -0.181 4.301 4.480 0.004 0.000 0.261 8 M C 2.092 178.351 176.300 -0.069 0.000 1.067 8 M CA 1.755 57.044 55.300 -0.018 0.000 1.116 8 M CB -0.041 32.448 32.600 -0.185 0.000 1.348 8 M HN 0.125 nan 8.290 nan 0.000 0.407 9 I N 0.068 120.534 120.570 -0.173 0.000 2.163 9 I HA -0.355 3.818 4.170 0.004 0.000 0.243 9 I C 2.410 178.448 176.117 -0.132 0.000 1.085 9 I CA 1.509 62.677 61.300 -0.219 0.000 1.347 9 I CB -0.571 37.187 38.000 -0.402 0.000 1.044 9 I HN 0.353 nan 8.210 nan 0.000 0.408 10 K N 0.962 121.283 120.400 -0.131 0.000 2.103 10 K HA -0.182 4.140 4.320 0.004 0.000 0.207 10 K C 2.135 178.727 176.600 -0.014 0.000 1.048 10 K CA 1.185 57.430 56.287 -0.069 0.000 0.930 10 K CB 0.058 32.537 32.500 -0.034 0.000 0.716 10 K HN 0.172 nan 8.250 nan 0.000 0.444 11 L N 0.850 122.084 121.223 0.018 0.000 2.046 11 L HA -0.146 4.197 4.340 0.004 0.000 0.208 11 L C 2.521 179.402 176.870 0.018 0.000 1.077 11 L CA 2.414 57.281 54.840 0.046 0.000 0.747 11 L CB -1.439 40.688 42.059 0.113 0.000 0.896 11 L HN 0.533 nan 8.230 nan 0.000 0.432 12 T N -5.549 109.000 114.554 -0.008 0.000 3.051 12 T HA -0.050 4.302 4.350 0.004 0.000 0.255 12 T C 1.542 176.235 174.700 -0.012 0.000 1.085 12 T CA 1.033 63.125 62.100 -0.014 0.000 1.109 12 T CB -0.129 68.717 68.868 -0.036 0.000 0.921 12 T HN 0.375 nan 8.240 nan 0.000 0.488 13 T N -3.081 111.462 114.554 -0.018 0.000 2.959 13 T HA 0.498 4.851 4.350 0.004 0.000 0.254 13 T C 1.979 176.655 174.700 -0.040 0.000 1.003 13 T CA 0.828 62.918 62.100 -0.018 0.000 0.950 13 T CB -0.105 68.767 68.868 0.008 0.000 1.090 13 T HN 0.861 nan 8.240 nan 0.000 0.503 14 G N 1.838 110.617 108.800 -0.036 0.000 2.212 14 G HA2 -0.263 3.699 3.960 0.004 0.000 0.266 14 G HA3 -0.263 3.699 3.960 0.004 0.000 0.266 14 G C -0.037 174.828 174.900 -0.058 0.000 0.978 14 G CA 0.489 45.566 45.100 -0.038 0.000 0.632 14 G HN 0.734 nan 8.290 nan 0.000 0.537 15 K N 0.647 120.999 120.400 -0.081 0.000 2.098 15 K HA 0.530 4.853 4.320 0.004 0.000 0.258 15 K C -0.210 176.329 176.600 -0.102 0.000 0.973 15 K CA -0.800 55.421 56.287 -0.110 0.000 0.898 15 K CB 1.010 33.393 32.500 -0.196 0.000 1.057 15 K HN 0.015 nan 8.250 nan 0.000 0.447 16 E N 1.821 121.973 120.200 -0.080 0.000 2.104 16 E HA 0.022 4.374 4.350 0.004 0.000 0.278 16 E C 0.690 177.230 176.600 -0.099 0.000 1.127 16 E CA -0.035 56.329 56.400 -0.059 0.000 0.897 16 E CB 0.971 30.708 29.700 0.063 0.000 1.043 16 E HN 0.769 nan 8.360 nan 0.000 0.410 17 A N 4.559 127.179 122.820 -0.333 0.000 1.869 17 A HA -0.301 4.022 4.320 0.004 0.000 0.218 17 A C 2.171 179.776 177.584 0.036 0.000 1.203 17 A CA 2.414 54.339 52.037 -0.187 0.000 0.638 17 A CB -0.631 18.051 19.000 -0.529 0.000 0.831 17 A HN 0.673 nan 8.150 nan 0.000 0.450 18 A N -0.481 122.445 122.820 0.177 0.000 1.870 18 A HA -0.216 4.107 4.320 0.004 0.000 0.219 18 A C 2.197 179.888 177.584 0.179 0.000 1.224 18 A CA 2.072 54.239 52.037 0.216 0.000 0.650 18 A CB -0.845 18.323 19.000 0.280 0.000 0.836 18 A HN 0.557 nan 8.150 nan 0.000 0.454 19 L N -1.035 120.313 121.223 0.209 0.000 2.270 19 L HA -0.031 4.311 4.340 0.004 0.000 0.210 19 L C 2.662 179.578 176.870 0.076 0.000 1.104 19 L CA 0.977 55.974 54.840 0.262 0.000 0.804 19 L CB -0.264 41.967 42.059 0.287 0.000 0.937 19 L HN 0.322 nan 8.230 nan 0.000 0.450 20 S N -0.983 114.688 115.700 -0.048 0.000 2.387 20 S HA -0.083 4.390 4.470 0.004 0.000 0.226 20 S C 1.394 175.727 174.600 -0.446 0.000 1.026 20 S CA 1.211 59.237 58.200 -0.290 0.000 0.972 20 S CB -0.058 62.810 63.200 -0.553 0.000 0.814 20 S HN 0.416 nan 8.310 nan 0.000 0.477 21 Y N -0.147 120.114 120.300 -0.064 0.000 2.423 21 Y HA 0.328 4.880 4.550 0.004 0.000 0.257 21 Y C 2.332 178.194 175.900 -0.064 0.000 1.087 21 Y CA -0.268 57.769 58.100 -0.106 0.000 1.258 21 Y CB -0.562 37.690 38.460 -0.347 0.000 1.237 21 Y HN 0.243 nan 8.280 nan 0.000 0.517 22 G N 0.601 109.387 108.800 -0.024 0.000 2.503 22 G HA2 -0.279 3.684 3.960 0.004 0.000 0.221 22 G HA3 -0.279 3.684 3.960 0.004 0.000 0.221 22 G C 0.826 175.308 174.900 -0.698 0.000 1.131 22 G CA 1.415 46.270 45.100 -0.409 0.000 0.756 22 G HN 0.403 nan 8.290 nan 0.000 0.572 23 F N -2.003 118.009 119.950 0.104 0.000 2.775 23 F HA 0.391 4.920 4.527 0.003 0.000 0.313 23 F C 0.236 176.087 175.800 0.085 0.000 1.121 23 F CA -1.816 56.245 58.000 0.102 0.000 1.206 23 F CB -0.221 38.853 39.000 0.123 0.000 1.052 23 F HN 0.003 nan 8.300 nan 0.000 0.524 24 Y N 2.067 122.409 120.300 0.071 0.000 2.620 24 Y HA 0.375 4.927 4.550 0.004 0.000 0.330 24 Y C 1.365 177.280 175.900 0.025 0.000 1.186 24 Y CA 0.939 59.045 58.100 0.009 0.000 1.467 24 Y CB 0.029 38.454 38.460 -0.058 0.000 1.262 24 Y HN 0.414 nan 8.280 nan 0.000 0.550 25 G N 3.173 111.776 108.800 -0.328 0.000 2.596 25 G HA2 -0.362 3.601 3.960 0.004 0.000 0.295 25 G HA3 -0.362 3.601 3.960 0.004 0.000 0.295 25 G C 0.685 175.508 174.900 -0.129 0.000 1.240 25 G CA 0.260 45.155 45.100 -0.342 0.000 0.985 25 G HN 0.839 nan 8.290 nan 0.000 0.555 26 c N -0.529 118.002 118.600 -0.116 0.000 3.228 26 c HA 0.476 5.049 4.570 0.004 0.000 0.290 26 c C 1.523 175.409 174.090 -0.341 0.000 1.301 26 c CA 0.692 56.917 56.329 -0.173 0.000 1.703 26 c CB -0.749 41.610 42.510 -0.252 0.000 2.141 26 c HN 0.638 nan 8.230 nan 0.000 0.656 27 H N -1.724 117.382 119.070 0.059 0.000 3.241 27 H HA 0.183 4.741 4.556 0.004 0.000 0.260 27 H C 0.453 175.839 175.328 0.096 0.000 1.084 27 H CA 0.104 56.192 56.048 0.068 0.000 1.203 27 H CB 0.305 30.097 29.762 0.050 0.000 1.524 27 H HN 0.321 nan 8.280 nan 0.000 0.521 28 c N 2.360 121.100 118.600 0.233 0.000 2.585 28 c HA 0.546 5.119 4.570 0.004 0.000 0.406 28 c C 1.396 175.554 174.090 0.113 0.000 1.312 28 c CA 0.524 56.981 56.329 0.214 0.000 1.924 28 c CB -0.171 42.509 42.510 0.284 0.000 2.578 28 c HN 0.838 nan 8.230 nan 0.000 0.580 29 G N 2.439 111.283 108.800 0.074 0.000 2.566 29 G HA2 -0.004 3.958 3.960 0.004 0.000 0.599 29 G HA3 -0.004 3.958 3.960 0.004 0.000 0.599 29 G C -0.735 174.176 174.900 0.019 0.000 1.292 29 G CA -0.655 44.433 45.100 -0.020 0.000 0.922 29 G HN 0.883 nan 8.290 nan 0.000 0.514 30 V N 2.215 122.133 119.914 0.008 0.000 2.584 30 V HA 0.350 4.473 4.120 0.004 0.000 0.303 30 V C 2.001 178.123 176.094 0.046 0.000 1.035 30 V CA 2.258 64.583 62.300 0.040 0.000 1.172 30 V CB -0.050 31.805 31.823 0.053 0.000 0.896 30 V HN 2.830 nan 8.190 nan 0.000 0.486 31 G N 3.799 112.630 108.800 0.051 0.000 2.547 31 G HA2 0.302 4.264 3.960 0.004 0.000 0.271 31 G HA3 0.302 4.264 3.960 0.004 0.000 0.271 31 G C 0.351 175.279 174.900 0.046 0.000 1.209 31 G CA -0.399 44.730 45.100 0.048 0.000 0.959 31 G HN 2.517 nan 8.290 nan 0.000 0.563 32 G N -1.275 107.527 108.800 0.004 0.000 2.350 32 G HA2 0.679 4.642 3.960 0.004 0.000 0.274 32 G HA3 0.679 4.642 3.960 0.004 0.000 0.274 32 G C -0.754 174.048 174.900 -0.164 0.000 1.621 32 G CA 0.580 45.611 45.100 -0.115 0.000 0.935 32 G HN 1.907 nan 8.290 nan 0.000 0.694 33 R N 1.221 121.531 120.500 -0.317 0.000 2.799 33 R HA 0.928 5.270 4.340 0.004 0.000 0.270 33 R C 0.676 176.877 176.300 -0.166 0.000 1.010 33 R CA -0.271 55.743 56.100 -0.144 0.000 0.916 33 R CB 1.504 31.776 30.300 -0.046 0.000 1.228 33 R HN 2.519 nan 8.270 nan 0.000 0.469 34 G N 0.568 109.371 108.800 0.004 0.000 2.741 34 G HA2 -0.221 3.742 3.960 0.004 0.000 0.222 34 G HA3 -0.221 3.742 3.960 0.004 0.000 0.222 34 G C -0.884 174.101 174.900 0.142 0.000 1.364 34 G CA -0.301 44.826 45.100 0.045 0.000 0.866 34 G HN 0.654 nan 8.290 nan 0.000 0.555 35 S N 3.087 118.842 115.700 0.092 0.000 2.523 35 S HA 0.550 5.023 4.470 0.004 0.000 0.275 35 S C -1.613 173.039 174.600 0.087 0.000 1.281 35 S CA -0.281 57.973 58.200 0.091 0.000 1.050 35 S CB 1.426 64.642 63.200 0.027 0.000 0.937 35 S HN 0.720 nan 8.310 nan 0.000 0.492 36 P HA 0.115 nan 4.420 nan 0.000 0.268 36 P C 0.318 177.556 177.300 -0.103 0.000 1.205 36 P CA -0.346 62.803 63.100 0.081 0.000 0.771 36 P CB 0.672 32.370 31.700 -0.004 0.000 0.858 37 K N 1.393 121.627 120.400 -0.277 0.000 2.103 37 K HA -0.034 4.289 4.320 0.004 0.000 0.204 37 K C 0.855 177.221 176.600 -0.389 0.000 1.052 37 K CA 1.515 57.465 56.287 -0.562 0.000 0.945 37 K CB -0.177 31.533 32.500 -1.317 0.000 0.722 37 K HN 0.711 nan 8.250 nan 0.000 0.443 38 D N -3.301 116.983 120.400 -0.193 0.000 2.970 38 D HA 0.186 4.829 4.640 0.004 0.000 0.344 38 D C 0.641 176.961 176.300 0.033 0.000 1.365 38 D CA -0.001 53.981 54.000 -0.029 0.000 0.910 38 D CB -0.009 40.837 40.800 0.076 0.000 1.445 38 D HN -0.155 nan 8.370 nan 0.000 0.532 39 A N -0.055 122.804 122.820 0.064 0.000 1.865 39 A HA -0.121 4.201 4.320 0.004 0.000 0.217 39 A C 2.020 179.658 177.584 0.091 0.000 1.191 39 A CA 3.007 55.082 52.037 0.064 0.000 0.623 39 A CB -1.533 17.508 19.000 0.069 0.000 0.826 39 A HN 0.621 nan 8.150 nan 0.000 0.444 40 T N -0.223 114.395 114.554 0.107 0.000 2.699 40 T HA -0.182 4.170 4.350 0.004 0.000 0.268 40 T C 1.715 176.500 174.700 0.141 0.000 1.036 40 T CA 1.819 63.970 62.100 0.085 0.000 1.147 40 T CB -0.443 68.285 68.868 -0.233 0.000 0.862 40 T HN 0.574 nan 8.240 nan 0.000 0.446 41 D N 0.394 120.897 120.400 0.172 0.000 2.219 41 D HA -0.025 4.618 4.640 0.004 0.000 0.205 41 D C 2.290 178.660 176.300 0.117 0.000 0.970 41 D CA 0.793 54.915 54.000 0.203 0.000 0.851 41 D CB -0.115 40.763 40.800 0.130 0.000 0.943 41 D HN 0.229 nan 8.370 nan 0.000 0.488 42 R N -0.878 119.657 120.500 0.059 0.000 2.148 42 R HA -0.002 4.340 4.340 0.004 0.000 0.223 42 R C 2.315 178.614 176.300 -0.001 0.000 1.088 42 R CA 0.746 56.841 56.100 -0.009 0.000 0.985 42 R CB -0.158 30.134 30.300 -0.014 0.000 0.880 42 R HN 0.257 nan 8.270 nan 0.000 0.451 43 c N -0.729 117.905 118.600 0.056 0.000 2.425 43 c HA -0.126 4.446 4.570 0.004 0.000 0.277 43 c C 2.697 176.775 174.090 -0.019 0.000 1.280 43 c CA 0.272 56.598 56.329 -0.006 0.000 1.744 43 c CB -0.782 41.740 42.510 0.020 0.000 1.989 43 c HN 0.636 nan 8.230 nan 0.000 0.491 44 c N -0.111 118.555 118.600 0.110 0.000 2.457 44 c HA -0.032 4.540 4.570 0.004 0.000 0.278 44 c C 2.734 176.859 174.090 0.059 0.000 1.309 44 c CA 0.632 57.040 56.329 0.131 0.000 1.735 44 c CB -1.299 41.360 42.510 0.248 0.000 1.992 44 c HN 0.524 nan 8.230 nan 0.000 0.493 45 V N 1.138 121.027 119.914 -0.042 0.000 2.287 45 V HA -0.252 3.871 4.120 0.004 0.000 0.248 45 V C 2.542 178.581 176.094 -0.091 0.000 1.053 45 V CA 2.653 64.846 62.300 -0.179 0.000 1.027 45 V CB -1.179 30.433 31.823 -0.351 0.000 0.646 45 V HN 0.595 nan 8.190 nan 0.000 0.447 46 T N -1.576 112.937 114.554 -0.069 0.000 2.788 46 T HA -0.241 4.111 4.350 0.004 0.000 0.268 46 T C 1.841 176.523 174.700 -0.031 0.000 1.044 46 T CA 1.747 63.814 62.100 -0.055 0.000 1.139 46 T CB -0.418 68.413 68.868 -0.061 0.000 0.867 46 T HN 0.623 nan 8.240 nan 0.000 0.454 47 H N 0.817 119.788 119.070 -0.165 0.000 2.357 47 H HA -0.104 4.455 4.556 0.004 0.000 0.301 47 H C 1.798 176.981 175.328 -0.241 0.000 1.082 47 H CA 1.430 57.333 56.048 -0.242 0.000 1.342 47 H CB 0.077 29.647 29.762 -0.319 0.000 1.389 47 H HN 0.243 nan 8.280 nan 0.000 0.511 48 D N -0.092 120.222 120.400 -0.143 0.000 2.123 48 D HA -0.151 4.492 4.640 0.004 0.000 0.196 48 D C 2.429 178.686 176.300 -0.072 0.000 0.992 48 D CA 1.132 55.053 54.000 -0.131 0.000 0.833 48 D CB -0.611 40.179 40.800 -0.015 0.000 0.954 48 D HN 0.351 nan 8.370 nan 0.000 0.455 49 c N -0.250 118.316 118.600 -0.057 0.000 2.440 49 c HA -0.072 4.500 4.570 0.004 0.000 0.278 49 c C 2.991 177.061 174.090 -0.033 0.000 1.295 49 c CA -0.170 56.138 56.329 -0.036 0.000 1.738 49 c CB -0.919 41.567 42.510 -0.040 0.000 1.987 49 c HN 0.485 nan 8.230 nan 0.000 0.492 50 c N -0.180 118.388 118.600 -0.053 0.000 2.425 50 c HA -0.134 4.439 4.570 0.004 0.000 0.277 50 c C 2.567 176.673 174.090 0.027 0.000 1.280 50 c CA 1.012 57.320 56.329 -0.035 0.000 1.744 50 c CB -1.394 41.086 42.510 -0.050 0.000 1.989 50 c HN 0.663 nan 8.230 nan 0.000 0.491 51 Y N 1.468 121.600 120.300 -0.281 0.000 2.314 51 Y HA 0.020 4.572 4.550 0.003 0.000 0.293 51 Y C 2.599 178.412 175.900 -0.145 0.000 1.129 51 Y CA 1.654 59.604 58.100 -0.251 0.000 1.201 51 Y CB -1.023 37.260 38.460 -0.294 0.000 0.999 51 Y HN 0.434 nan 8.280 nan 0.000 0.541 52 K N 0.788 121.216 120.400 0.046 0.000 2.026 52 K HA -0.172 4.150 4.320 0.004 0.000 0.208 52 K C 2.163 178.751 176.600 -0.019 0.000 1.048 52 K CA 1.708 58.001 56.287 0.010 0.000 0.929 52 K CB -0.932 31.573 32.500 0.007 0.000 0.713 52 K HN 0.341 nan 8.250 nan 0.000 0.439 53 R N -0.579 119.904 120.500 -0.028 0.000 2.103 53 R HA -0.095 4.247 4.340 0.004 0.000 0.242 53 R C 2.374 178.637 176.300 -0.062 0.000 1.142 53 R CA 1.586 57.661 56.100 -0.042 0.000 0.960 53 R CB -0.585 29.688 30.300 -0.045 0.000 0.858 53 R HN 0.311 nan 8.270 nan 0.000 0.439 54 L N 1.006 122.173 121.223 -0.094 0.000 2.017 54 L HA -0.170 4.172 4.340 0.004 0.000 0.208 54 L C 2.092 178.899 176.870 -0.106 0.000 1.073 54 L CA 1.760 56.521 54.840 -0.131 0.000 0.745 54 L CB -0.658 41.257 42.059 -0.240 0.000 0.894 54 L HN 0.180 nan 8.230 nan 0.000 0.432 55 E N -0.424 119.720 120.200 -0.094 0.000 2.051 55 E HA -0.247 4.105 4.350 0.004 0.000 0.192 55 E C 2.268 178.846 176.600 -0.037 0.000 0.991 55 E CA 1.553 57.917 56.400 -0.060 0.000 0.799 55 E CB -0.218 29.460 29.700 -0.037 0.000 0.748 55 E HN 0.514 nan 8.360 nan 0.000 0.449 56 K N 1.532 121.913 120.400 -0.031 0.000 2.360 56 K HA -0.124 4.198 4.320 0.004 0.000 0.201 56 K C 1.814 178.398 176.600 -0.026 0.000 1.046 56 K CA 1.546 57.819 56.287 -0.022 0.000 0.940 56 K CB -0.621 31.867 32.500 -0.020 0.000 0.748 56 K HN 0.031 nan 8.250 nan 0.000 0.465 57 R N -1.417 119.062 120.500 -0.036 0.000 2.362 57 R HA 0.139 4.481 4.340 0.004 0.000 0.227 57 R C 1.060 177.340 176.300 -0.033 0.000 0.905 57 R CA 0.871 56.950 56.100 -0.035 0.000 1.067 57 R CB 0.126 30.399 30.300 -0.044 0.000 1.078 57 R HN 0.529 nan 8.270 nan 0.000 0.516 58 G N 0.476 109.257 108.800 -0.033 0.000 2.157 58 G HA2 -0.253 3.710 3.960 0.004 0.000 0.248 58 G HA3 -0.253 3.710 3.960 0.004 0.000 0.248 58 G C 0.059 174.939 174.900 -0.034 0.000 0.979 58 G CA 0.116 45.200 45.100 -0.027 0.000 0.650 58 G HN 0.341 nan 8.290 nan 0.000 0.529 59 c N 1.040 119.607 118.600 -0.055 0.000 2.466 59 c HA 0.717 5.289 4.570 0.004 0.000 0.379 59 c C 1.577 175.615 174.090 -0.086 0.000 1.251 59 c CA 0.166 56.453 56.329 -0.070 0.000 2.263 59 c CB 0.633 43.084 42.510 -0.099 0.000 2.511 59 c HN 0.806 nan 8.230 nan 0.000 0.573 60 G N 1.504 110.263 108.800 -0.068 0.000 2.599 60 G HA2 0.495 4.457 3.960 0.004 0.000 0.264 60 G HA3 0.495 4.457 3.960 0.004 0.000 0.264 60 G C 0.594 175.386 174.900 -0.180 0.000 1.200 60 G CA 0.550 45.614 45.100 -0.061 0.000 0.896 60 G HN 0.851 nan 8.290 nan 0.000 0.536 61 T N -1.876 112.541 114.554 -0.228 0.000 3.426 61 T HA 0.170 4.522 4.350 0.004 0.000 0.195 61 T C 1.821 176.327 174.700 -0.323 0.000 0.963 61 T CA 0.078 61.882 62.100 -0.493 0.000 1.154 61 T CB -0.039 68.359 68.868 -0.783 0.000 1.377 61 T HN 0.340 nan 8.240 nan 0.000 0.342 62 K N 1.005 121.207 120.400 -0.329 0.000 2.147 62 K HA 0.072 4.394 4.320 0.004 0.000 0.205 62 K C 1.038 177.304 176.600 -0.557 0.000 1.049 62 K CA 1.361 57.367 56.287 -0.470 0.000 0.936 62 K CB -0.341 31.630 32.500 -0.881 0.000 0.722 62 K HN 0.443 nan 8.250 nan 0.000 0.446 63 F N 0.640 120.612 119.950 0.036 0.000 2.684 63 F HA 0.218 4.747 4.527 0.003 0.000 0.298 63 F C 0.101 175.910 175.800 0.016 0.000 1.120 63 F CA -0.858 57.160 58.000 0.029 0.000 1.332 63 F CB 0.427 39.441 39.000 0.024 0.000 0.986 63 F HN -0.115 nan 8.300 nan 0.000 0.524 64 L N 1.444 122.732 121.223 0.107 0.000 2.294 64 L HA 0.482 4.825 4.340 0.004 0.000 0.283 64 L C 0.487 177.411 176.870 0.091 0.000 1.015 64 L CA -0.628 54.265 54.840 0.089 0.000 0.831 64 L CB 0.776 42.865 42.059 0.049 0.000 1.217 64 L HN 0.091 nan 8.230 nan 0.000 0.420 65 S N 4.103 119.838 115.700 0.058 0.000 2.584 65 S HA 0.497 4.970 4.470 0.004 0.000 0.270 65 S C -0.503 174.141 174.600 0.075 0.000 1.346 65 S CA 0.094 58.287 58.200 -0.011 0.000 1.018 65 S CB 0.591 63.783 63.200 -0.014 0.000 0.899 65 S HN 0.715 nan 8.310 nan 0.000 0.542 66 Y N -1.746 118.600 120.300 0.078 0.000 2.638 66 Y HA 0.747 5.299 4.550 0.004 0.000 0.335 66 Y C -1.212 174.770 175.900 0.136 0.000 1.155 66 Y CA -1.478 56.671 58.100 0.081 0.000 1.046 66 Y CB 0.851 39.347 38.460 0.060 0.000 1.303 66 Y HN 0.725 nan 8.280 nan 0.000 0.460 67 K N 2.074 122.686 120.400 0.353 0.000 2.208 67 K HA 0.790 5.112 4.320 0.004 0.000 0.247 67 K C -1.641 175.211 176.600 0.420 0.000 0.953 67 K CA -0.728 55.714 56.287 0.258 0.000 0.837 67 K CB 2.536 35.100 32.500 0.107 0.000 1.131 67 K HN 0.748 nan 8.250 nan 0.000 0.431 68 F N -1.905 118.132 119.950 0.144 0.000 2.678 68 F HA 0.520 5.049 4.527 0.004 0.000 0.308 68 F C -1.144 174.704 175.800 0.079 0.000 1.118 68 F CA -0.901 57.175 58.000 0.127 0.000 0.959 68 F CB 1.308 40.419 39.000 0.186 0.000 1.305 68 F HN 0.544 nan 8.300 nan 0.000 0.443 69 S N 1.741 117.507 115.700 0.110 0.000 2.648 69 S HA 0.837 5.310 4.470 0.004 0.000 0.305 69 S C -1.475 173.221 174.600 0.160 0.000 1.094 69 S CA -0.684 57.505 58.200 -0.018 0.000 0.983 69 S CB 2.101 65.308 63.200 0.011 0.000 1.101 69 S HN 1.157 nan 8.310 nan 0.000 0.514 70 N N -0.549 118.205 118.700 0.091 0.000 2.396 70 N HA 0.332 5.075 4.740 0.004 0.000 0.275 70 N C -1.856 173.698 175.510 0.074 0.000 1.218 70 N CA -0.798 52.341 53.050 0.148 0.000 0.812 70 N CB 1.694 40.320 38.487 0.231 0.000 1.592 70 N HN 0.521 nan 8.380 nan 0.000 0.480 71 S N 0.350 116.092 115.700 0.069 0.000 2.328 71 S HA 0.614 5.087 4.470 0.004 0.000 0.204 71 S C 0.963 175.590 174.600 0.044 0.000 1.475 71 S CA 0.013 58.239 58.200 0.044 0.000 1.148 71 S CB 0.086 63.307 63.200 0.035 0.000 1.077 71 S HN 1.182 nan 8.310 nan 0.000 0.479 72 G N 2.883 111.710 108.800 0.045 0.000 2.609 72 G HA2 -0.345 3.618 3.960 0.004 0.000 0.288 72 G HA3 -0.345 3.618 3.960 0.004 0.000 0.288 72 G C 1.082 176.015 174.900 0.054 0.000 1.211 72 G CA 0.420 45.545 45.100 0.041 0.000 0.963 72 G HN 0.710 nan 8.290 nan 0.000 0.541 73 S N 1.133 116.858 115.700 0.042 0.000 2.524 73 S HA 0.424 4.896 4.470 0.004 0.000 0.216 73 S C 1.517 176.141 174.600 0.040 0.000 0.987 73 S CA 1.657 59.880 58.200 0.039 0.000 0.909 73 S CB -0.359 62.854 63.200 0.021 0.000 0.781 73 S HN 1.518 nan 8.310 nan 0.000 0.521 74 R N 0.950 121.476 120.500 0.044 0.000 2.298 74 R HA 0.600 4.942 4.340 0.004 0.000 0.310 74 R C -0.733 175.611 176.300 0.074 0.000 1.068 74 R CA -0.091 56.034 56.100 0.041 0.000 0.957 74 R CB -0.646 29.674 30.300 0.034 0.000 1.003 74 R HN 0.326 nan 8.270 nan 0.000 0.454 75 I N 1.851 122.457 120.570 0.060 0.000 2.354 75 I HA 0.353 4.526 4.170 0.004 0.000 0.292 75 I C 0.026 176.197 176.117 0.090 0.000 0.989 75 I CA -0.225 61.136 61.300 0.102 0.000 1.188 75 I CB 2.475 40.468 38.000 -0.010 0.000 1.342 75 I HN 0.677 nan 8.210 nan 0.000 0.457 76 T N 5.122 119.774 114.554 0.165 0.000 2.809 76 T HA 0.269 4.622 4.350 0.004 0.000 0.296 76 T C -0.403 174.402 174.700 0.175 0.000 1.015 76 T CA -0.330 61.842 62.100 0.121 0.000 0.954 76 T CB 0.465 69.389 68.868 0.093 0.000 0.950 76 T HN 0.474 nan 8.240 nan 0.000 0.450 77 c N 3.956 122.623 118.600 0.113 0.000 2.629 77 c HA 0.600 5.172 4.570 0.004 0.000 0.410 77 c C 1.569 175.724 174.090 0.108 0.000 1.339 77 c CA -0.626 55.779 56.329 0.127 0.000 1.810 77 c CB -1.366 41.153 42.510 0.015 0.000 2.549 77 c HN 1.029 nan 8.230 nan 0.000 0.589 78 A N 3.816 126.721 122.820 0.143 0.000 2.386 78 A HA 0.544 4.867 4.320 0.004 0.000 0.246 78 A C 0.545 178.167 177.584 0.063 0.000 1.089 78 A CA -0.057 52.035 52.037 0.093 0.000 0.790 78 A CB 0.100 19.157 19.000 0.095 0.000 1.042 78 A HN 1.051 nan 8.150 nan 0.000 0.497 79 K N 0.985 121.411 120.400 0.043 0.000 2.379 79 K HA 0.508 4.830 4.320 0.004 0.000 0.284 79 K C 0.141 176.761 176.600 0.033 0.000 1.044 79 K CA 0.407 56.711 56.287 0.029 0.000 0.974 79 K CB -0.293 32.219 32.500 0.020 0.000 0.962 79 K HN 1.049 nan 8.250 nan 0.000 0.474 80 Q N -0.117 119.700 119.800 0.028 0.000 2.869 80 Q HA 0.296 4.639 4.340 0.004 0.000 0.322 80 Q C -1.374 174.637 176.000 0.019 0.000 0.832 80 Q CA -0.800 55.022 55.803 0.032 0.000 0.791 80 Q CB 0.436 29.209 28.738 0.057 0.000 1.412 80 Q HN 0.641 nan 8.270 nan 0.000 0.483 81 D N 0.672 121.084 120.400 0.020 0.000 2.443 81 D HA 0.008 4.651 4.640 0.004 0.000 0.239 81 D C 1.191 177.489 176.300 -0.003 0.000 1.136 81 D CA 0.830 54.835 54.000 0.008 0.000 0.879 81 D CB 1.301 42.107 40.800 0.011 0.000 1.195 81 D HN 0.705 nan 8.370 nan 0.000 0.443 82 S N 2.727 118.420 115.700 -0.012 0.000 2.407 82 S HA -0.405 4.068 4.470 0.004 0.000 0.244 82 S C 2.112 176.689 174.600 -0.038 0.000 1.077 82 S CA 1.537 59.722 58.200 -0.025 0.000 1.159 82 S CB -1.325 61.859 63.200 -0.025 0.000 1.045 82 S HN 0.738 nan 8.310 nan 0.000 0.438 83 c N 2.267 120.845 118.600 -0.035 0.000 2.413 83 c HA -0.022 4.550 4.570 0.004 0.000 0.277 83 c C 3.116 177.172 174.090 -0.056 0.000 1.228 83 c CA 1.278 57.575 56.329 -0.052 0.000 1.731 83 c CB -1.498 40.988 42.510 -0.040 0.000 2.042 83 c HN 0.653 nan 8.230 nan 0.000 0.468 84 R N 0.301 120.794 120.500 -0.012 0.000 2.120 84 R HA -0.124 4.218 4.340 0.004 0.000 0.234 84 R C 2.453 178.734 176.300 -0.032 0.000 1.123 84 R CA 1.512 57.631 56.100 0.031 0.000 0.975 84 R CB -0.485 29.871 30.300 0.094 0.000 0.866 84 R HN 0.545 nan 8.270 nan 0.000 0.446 85 S N 0.642 116.317 115.700 -0.042 0.000 2.345 85 S HA -0.180 4.292 4.470 0.004 0.000 0.220 85 S C 1.975 176.499 174.600 -0.127 0.000 1.031 85 S CA 1.112 59.273 58.200 -0.066 0.000 0.996 85 S CB 0.037 63.213 63.200 -0.039 0.000 0.882 85 S HN 0.306 nan 8.310 nan 0.000 0.445 86 Q N -0.181 119.548 119.800 -0.119 0.000 2.050 86 Q HA -0.119 4.224 4.340 0.004 0.000 0.202 86 Q C 2.226 178.104 176.000 -0.204 0.000 0.980 86 Q CA 1.635 57.355 55.803 -0.138 0.000 0.840 86 Q CB -0.299 28.370 28.738 -0.115 0.000 0.898 86 Q HN 0.518 nan 8.270 nan 0.000 0.424 87 L N 0.282 121.360 121.223 -0.242 0.000 1.989 87 L HA -0.228 4.114 4.340 0.004 0.000 0.211 87 L C 2.389 178.938 176.870 -0.536 0.000 1.071 87 L CA 1.953 56.591 54.840 -0.337 0.000 0.749 87 L CB -1.186 40.717 42.059 -0.261 0.000 0.890 87 L HN 0.392 nan 8.230 nan 0.000 0.431 88 c N -0.035 118.114 118.600 -0.753 0.000 2.401 88 c HA -0.177 4.395 4.570 0.004 0.000 0.276 88 c C 2.778 176.552 174.090 -0.526 0.000 1.233 88 c CA 1.270 56.975 56.329 -1.041 0.000 1.753 88 c CB -0.960 41.178 42.510 -0.620 0.000 2.029 88 c HN 0.637 nan 8.230 nan 0.000 0.478 89 E N -0.368 119.640 120.200 -0.320 0.000 2.106 89 E HA -0.138 4.214 4.350 0.004 0.000 0.192 89 E C 2.288 178.778 176.600 -0.183 0.000 0.984 89 E CA 1.322 57.598 56.400 -0.207 0.000 0.806 89 E CB -0.775 28.839 29.700 -0.144 0.000 0.750 89 E HN 0.744 nan 8.360 nan 0.000 0.458 90 c N 1.436 119.931 118.600 -0.175 0.000 2.388 90 c HA -0.176 4.397 4.570 0.004 0.000 0.277 90 c C 2.298 176.352 174.090 -0.060 0.000 1.210 90 c CA 1.106 57.391 56.329 -0.073 0.000 1.743 90 c CB -0.863 41.627 42.510 -0.033 0.000 2.047 90 c HN 0.428 nan 8.230 nan 0.000 0.458 91 D N 0.261 120.547 120.400 -0.190 0.000 2.123 91 D HA -0.147 4.495 4.640 0.004 0.000 0.196 91 D C 2.123 178.300 176.300 -0.205 0.000 0.992 91 D CA 1.183 54.957 54.000 -0.377 0.000 0.833 91 D CB -0.528 39.998 40.800 -0.456 0.000 0.954 91 D HN 0.561 nan 8.370 nan 0.000 0.455 92 K N 0.557 120.825 120.400 -0.221 0.000 2.097 92 K HA -0.092 4.230 4.320 0.004 0.000 0.206 92 K C 1.956 178.450 176.600 -0.178 0.000 1.049 92 K CA 1.238 57.411 56.287 -0.191 0.000 0.933 92 K CB -0.025 32.364 32.500 -0.184 0.000 0.717 92 K HN 0.056 nan 8.250 nan 0.000 0.442 93 A N 1.080 123.795 122.820 -0.174 0.000 1.873 93 A HA -0.066 4.256 4.320 0.004 0.000 0.215 93 A C 2.335 179.759 177.584 -0.266 0.000 1.186 93 A CA 1.775 53.710 52.037 -0.170 0.000 0.616 93 A CB -0.811 18.113 19.000 -0.127 0.000 0.823 93 A HN 0.473 nan 8.150 nan 0.000 0.442 94 A N -0.474 122.127 122.820 -0.365 0.000 2.015 94 A HA 0.258 4.581 4.320 0.004 0.000 0.219 94 A C 2.378 179.426 177.584 -0.893 0.000 1.163 94 A CA 1.791 53.401 52.037 -0.711 0.000 0.646 94 A CB -0.713 17.726 19.000 -0.934 0.000 0.806 94 A HN 0.950 nan 8.150 nan 0.000 0.448 95 A N -0.318 122.230 122.820 -0.453 0.000 1.930 95 A HA -0.012 4.311 4.320 0.004 0.000 0.215 95 A C 2.384 179.831 177.584 -0.228 0.000 1.176 95 A CA 2.139 53.976 52.037 -0.333 0.000 0.632 95 A CB -1.053 17.851 19.000 -0.160 0.000 0.819 95 A HN 0.683 nan 8.150 nan 0.000 0.445 96 T N -3.833 110.605 114.554 -0.194 0.000 3.014 96 T HA -0.129 4.224 4.350 0.004 0.000 0.263 96 T C 1.906 176.545 174.700 -0.102 0.000 1.078 96 T CA 1.177 63.208 62.100 -0.115 0.000 1.135 96 T CB -1.009 67.802 68.868 -0.094 0.000 0.895 96 T HN 0.410 nan 8.240 nan 0.000 0.480 97 c N 0.518 119.013 118.600 -0.174 0.000 2.446 97 c HA 0.090 4.663 4.570 0.004 0.000 0.277 97 c C 2.289 176.386 174.090 0.012 0.000 1.275 97 c CA 0.122 56.382 56.329 -0.116 0.000 1.727 97 c CB -1.927 40.465 42.510 -0.197 0.000 2.010 97 c HN 0.505 nan 8.230 nan 0.000 0.486 98 F N 1.971 121.818 119.950 -0.171 0.000 2.102 98 F HA 0.008 4.537 4.527 0.004 0.000 0.298 98 F C 2.661 178.410 175.800 -0.085 0.000 1.105 98 F CA 1.276 59.164 58.000 -0.186 0.000 1.239 98 F CB -1.632 37.100 39.000 -0.446 0.000 0.991 98 F HN 0.300 nan 8.300 nan 0.000 0.474 99 A N 0.820 123.705 122.820 0.109 0.000 1.883 99 A HA -0.235 4.087 4.320 0.004 0.000 0.217 99 A C 2.299 179.910 177.584 0.045 0.000 1.186 99 A CA 2.012 54.079 52.037 0.051 0.000 0.624 99 A CB -0.915 18.091 19.000 0.010 0.000 0.822 99 A HN 0.469 nan 8.150 nan 0.000 0.444 100 R N -1.081 119.439 120.500 0.034 0.000 2.280 100 R HA 0.039 4.381 4.340 0.004 0.000 0.207 100 R C 0.302 176.631 176.300 0.049 0.000 1.043 100 R CA 1.462 57.579 56.100 0.029 0.000 1.006 100 R CB -0.264 30.042 30.300 0.010 0.000 0.885 100 R HN 0.367 nan 8.270 nan 0.000 0.467 101 N N 0.677 119.425 118.700 0.079 0.000 2.200 101 N HA 0.031 4.774 4.740 0.004 0.000 0.224 101 N C 0.313 175.895 175.510 0.120 0.000 1.179 101 N CA -0.035 53.074 53.050 0.097 0.000 0.877 101 N CB 0.676 39.232 38.487 0.114 0.000 1.072 101 N HN 0.251 nan 8.380 nan 0.000 0.519 102 K N 1.062 121.521 120.400 0.099 0.000 2.280 102 K HA -0.075 4.248 4.320 0.004 0.000 0.202 102 K C 1.431 178.089 176.600 0.096 0.000 1.047 102 K CA 1.245 57.584 56.287 0.085 0.000 0.942 102 K CB 0.156 32.670 32.500 0.022 0.000 0.739 102 K HN 0.235 nan 8.250 nan 0.000 0.457 103 T N -2.425 112.178 114.554 0.082 0.000 2.995 103 T HA -0.070 4.283 4.350 0.004 0.000 0.269 103 T C 1.639 176.397 174.700 0.096 0.000 1.091 103 T CA 1.462 63.606 62.100 0.073 0.000 1.128 103 T CB -0.216 68.683 68.868 0.052 0.000 0.891 103 T HN 0.236 nan 8.240 nan 0.000 0.492 104 T N -2.459 112.168 114.554 0.122 0.000 3.054 104 T HA 0.230 4.582 4.350 0.004 0.000 0.255 104 T C 0.367 175.177 174.700 0.184 0.000 1.035 104 T CA -0.768 61.410 62.100 0.131 0.000 0.941 104 T CB -0.893 68.043 68.868 0.115 0.000 1.026 104 T HN 0.417 nan 8.240 nan 0.000 0.533 105 Y N 3.883 124.226 120.300 0.072 0.000 2.853 105 Y HA 0.157 4.709 4.550 0.004 0.000 0.365 105 Y C 0.210 176.195 175.900 0.141 0.000 1.310 105 Y CA -0.645 57.506 58.100 0.085 0.000 1.703 105 Y CB -0.363 38.067 38.460 -0.049 0.000 1.238 105 Y HN 0.125 nan 8.280 nan 0.000 0.510 106 N N 5.949 124.637 118.700 -0.018 0.000 2.420 106 N HA 0.023 4.766 4.740 0.004 0.000 0.249 106 N C 0.866 176.170 175.510 -0.343 0.000 1.033 106 N CA -0.069 52.883 53.050 -0.163 0.000 0.944 106 N CB 1.095 39.393 38.487 -0.314 0.000 1.113 106 N HN 0.793 nan 8.380 nan 0.000 0.502 107 K N 3.035 123.326 120.400 -0.182 0.000 2.286 107 K HA -0.177 4.146 4.320 0.004 0.000 0.203 107 K C 1.519 177.992 176.600 -0.213 0.000 1.045 107 K CA 1.238 57.451 56.287 -0.124 0.000 0.935 107 K CB 0.185 32.694 32.500 0.015 0.000 0.737 107 K HN 0.488 nan 8.250 nan 0.000 0.460 108 K N -0.396 119.791 120.400 -0.354 0.000 2.280 108 K HA -0.175 4.148 4.320 0.004 0.000 0.202 108 K C 0.909 177.315 176.600 -0.324 0.000 1.047 108 K CA 1.460 57.517 56.287 -0.383 0.000 0.942 108 K CB 0.020 32.169 32.500 -0.586 0.000 0.739 108 K HN 0.358 nan 8.250 nan 0.000 0.457 109 Y N -0.520 119.569 120.300 -0.352 0.000 2.458 109 Y HA 0.074 4.626 4.550 0.004 0.000 0.254 109 Y C 2.276 177.730 175.900 -0.744 0.000 1.120 109 Y CA -0.379 57.373 58.100 -0.581 0.000 1.282 109 Y CB 0.230 38.042 38.460 -1.081 0.000 1.109 109 Y HN 0.133 nan 8.280 nan 0.000 0.526 110 Q N 0.720 120.215 119.800 -0.508 0.000 2.096 110 Q HA -0.239 4.103 4.340 0.004 0.000 0.208 110 Q C 0.013 175.768 176.000 -0.407 0.000 0.993 110 Q CA 1.950 57.505 55.803 -0.414 0.000 0.862 110 Q CB -0.149 28.366 28.738 -0.372 0.000 0.915 110 Q HN 0.629 nan 8.270 nan 0.000 0.416 111 Y N -0.905 119.426 120.300 0.052 0.000 2.722 111 Y HA 0.188 4.741 4.550 0.004 0.000 0.314 111 Y C -1.073 174.874 175.900 0.077 0.000 1.008 111 Y CA -0.879 57.256 58.100 0.058 0.000 1.294 111 Y CB 0.263 38.696 38.460 -0.045 0.000 1.231 111 Y HN 0.097 nan 8.280 nan 0.000 0.558 112 Y N 1.643 121.983 120.300 0.066 0.000 2.587 112 Y HA 0.094 4.647 4.550 0.004 0.000 0.344 112 Y C 0.918 176.868 175.900 0.083 0.000 1.061 112 Y CA -0.220 57.926 58.100 0.077 0.000 1.370 112 Y CB 0.422 38.891 38.460 0.015 0.000 1.163 112 Y HN 0.170 nan 8.280 nan 0.000 0.527 113 S N 4.637 120.257 115.700 -0.132 0.000 2.533 113 S HA -0.021 4.451 4.470 0.004 0.000 0.282 113 S C 1.082 175.590 174.600 -0.154 0.000 1.304 113 S CA -0.604 57.493 58.200 -0.173 0.000 1.063 113 S CB 0.278 63.242 63.200 -0.394 0.000 0.881 113 S HN 0.847 nan 8.310 nan 0.000 0.493 114 N N 3.910 122.593 118.700 -0.028 0.000 2.519 114 N HA -0.051 4.691 4.740 0.004 0.000 0.186 114 N C 1.793 177.264 175.510 -0.064 0.000 1.062 114 N CA 1.218 54.275 53.050 0.012 0.000 0.910 114 N CB -0.380 38.118 38.487 0.018 0.000 0.958 114 N HN 0.803 nan 8.380 nan 0.000 0.445 115 K N -0.074 120.196 120.400 -0.217 0.000 2.504 115 K HA 0.001 4.324 4.320 0.004 0.000 0.195 115 K C 1.070 177.553 176.600 -0.194 0.000 1.036 115 K CA 0.949 57.097 56.287 -0.232 0.000 0.984 115 K CB -0.955 31.355 32.500 -0.316 0.000 0.788 115 K HN 0.588 nan 8.250 nan 0.000 0.488 116 H N -1.934 117.110 119.070 -0.043 0.000 2.594 116 H HA 0.259 4.818 4.556 0.005 0.000 0.279 116 H C -0.337 175.077 175.328 0.143 0.000 1.042 116 H CA -0.894 55.132 56.048 -0.036 0.000 1.177 116 H CB 0.426 30.019 29.762 -0.283 0.000 1.524 116 H HN 0.335 nan 8.280 nan 0.000 0.537 117 c N 3.253 121.994 118.600 0.235 0.000 2.347 117 c HA 0.464 5.037 4.570 0.004 0.000 0.353 117 c C 0.659 174.809 174.090 0.100 0.000 1.273 117 c CA -0.475 55.972 56.329 0.196 0.000 1.861 117 c CB -0.531 42.041 42.510 0.102 0.000 2.420 117 c HN 0.671 nan 8.230 nan 0.000 0.542 118 R N 2.640 123.192 120.500 0.087 0.000 2.810 118 R HA 0.843 5.185 4.340 0.004 0.000 0.266 118 R C -0.138 176.191 176.300 0.049 0.000 1.061 118 R CA -0.012 56.124 56.100 0.060 0.000 0.943 118 R CB 1.004 31.341 30.300 0.063 0.000 1.237 118 R HN 1.247 nan 8.270 nan 0.000 0.459 119 G N 0.307 109.131 108.800 0.041 0.000 2.498 119 G HA2 -0.093 3.869 3.960 0.004 0.000 0.651 119 G HA3 -0.093 3.869 3.960 0.004 0.000 0.651 119 G C -0.863 174.060 174.900 0.039 0.000 1.284 119 G CA -0.441 44.681 45.100 0.036 0.000 0.950 119 G HN 1.217 nan 8.290 nan 0.000 0.511 120 S N -0.577 115.144 115.700 0.034 0.000 2.516 120 S HA 0.513 4.986 4.470 0.004 0.000 0.282 120 S C 0.383 175.015 174.600 0.052 0.000 1.286 120 S CA 0.701 58.922 58.200 0.035 0.000 1.066 120 S CB 1.107 64.321 63.200 0.023 0.000 0.884 120 S HN 1.238 nan 8.310 nan 0.000 0.491 121 T N 6.226 120.815 114.554 0.059 0.000 2.728 121 T HA 0.389 4.742 4.350 0.004 0.000 0.296 121 T C -1.801 172.931 174.700 0.054 0.000 0.940 121 T CA -0.925 61.230 62.100 0.092 0.000 1.013 121 T CB 0.357 69.284 68.868 0.099 0.000 0.912 121 T HN 0.661 nan 8.240 nan 0.000 0.484 122 P HA 0.283 nan 4.420 nan 0.000 0.266 122 P C -0.089 177.204 177.300 -0.012 0.000 1.195 122 P CA -0.333 62.758 63.100 -0.015 0.000 0.768 122 P CB 0.467 32.126 31.700 -0.069 0.000 0.838 123 R N 1.665 122.157 120.500 -0.013 0.000 2.457 123 R HA 0.411 4.753 4.340 0.004 0.000 0.284 123 R C 0.512 176.799 176.300 -0.021 0.000 1.024 123 R CA -0.481 55.613 56.100 -0.010 0.000 1.025 123 R CB -0.365 29.932 30.300 -0.006 0.000 1.063 123 R HN 0.719 nan 8.270 nan 0.000 0.493 124 c N 0.000 118.589 118.600 -0.018 0.000 2.653 124 c HA 0.000 4.572 4.570 0.004 0.000 0.325 124 c CA 0.000 56.314 56.329 -0.025 0.000 1.963 124 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568