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 2wdl_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 3.647 124.059 120.400 0.021 0.000 2.416 2 K HA 0.504 4.824 4.320 0.000 0.000 0.283 2 K C -0.929 175.678 176.600 0.011 0.000 1.037 2 K CA -0.219 56.078 56.287 0.016 0.000 0.995 2 K CB 0.243 32.750 32.500 0.011 0.000 0.938 2 K HN 0.475 nan 8.250 nan 0.000 0.475 3 V N 3.720 123.641 119.914 0.011 0.000 2.623 3 V HA 0.394 4.514 4.120 0.000 0.000 0.304 3 V C 0.121 176.213 176.094 -0.003 0.000 1.054 3 V CA -0.945 61.355 62.300 -0.001 0.000 0.882 3 V CB 1.747 33.566 31.823 -0.008 0.000 1.002 3 V HN 0.563 nan 8.190 nan 0.000 0.424 4 I N 4.950 125.514 120.570 -0.010 0.000 2.352 4 I HA 0.291 4.461 4.170 0.000 0.000 0.290 4 I C 0.346 176.453 176.117 -0.017 0.000 1.036 4 I CA -0.068 61.227 61.300 -0.009 0.000 1.336 4 I CB 1.040 39.034 38.000 -0.010 0.000 1.407 4 I HN 0.496 nan 8.210 nan 0.000 0.497 5 L N 6.587 127.803 121.223 -0.012 0.000 2.475 5 L HA 0.350 4.690 4.340 0.000 0.000 0.212 5 L C 0.554 177.411 176.870 -0.022 0.000 1.204 5 L CA 0.196 55.025 54.840 -0.017 0.000 0.843 5 L CB 0.461 42.518 42.059 -0.004 0.000 1.360 5 L HN 0.585 nan 8.230 nan 0.000 0.527 6 L N -1.707 119.502 121.223 -0.024 0.000 3.405 6 L HA 0.175 4.515 4.340 0.000 0.000 0.222 6 L C -0.754 176.105 176.870 -0.018 0.000 1.828 6 L CA -0.752 54.073 54.840 -0.024 0.000 1.858 6 L CB 0.067 42.103 42.059 -0.038 0.000 1.819 6 L HN 0.379 nan 8.230 nan 0.000 0.563 7 E N 4.707 124.893 120.200 -0.024 0.000 2.924 7 E HA -0.017 4.333 4.350 0.000 0.000 0.236 7 E C -2.242 174.358 176.600 -0.000 0.000 1.028 7 E CA -0.898 55.494 56.400 -0.013 0.000 0.952 7 E CB -0.268 29.419 29.700 -0.021 0.000 0.918 7 E HN 0.021 nan 8.360 nan 0.000 0.536 8 P HA -0.085 nan 4.420 nan 0.000 0.267 8 P C -0.535 176.785 177.300 0.033 0.000 1.195 8 P CA 0.586 63.697 63.100 0.019 0.000 0.773 8 P CB 0.533 32.243 31.700 0.016 0.000 0.837 9 L N -0.261 120.989 121.223 0.046 0.000 2.257 9 L HA 0.460 4.800 4.340 0.000 0.000 0.257 9 L C 0.675 177.581 176.870 0.060 0.000 1.033 9 L CA -1.318 53.562 54.840 0.068 0.000 0.835 9 L CB 1.060 43.183 42.059 0.106 0.000 1.398 9 L HN 0.304 nan 8.230 nan 0.000 0.429 10 E N 1.415 121.654 120.200 0.066 0.000 2.366 10 E HA -0.032 4.318 4.350 0.000 0.000 0.266 10 E C 0.190 176.818 176.600 0.047 0.000 1.015 10 E CA 0.595 57.024 56.400 0.048 0.000 0.906 10 E CB 0.522 30.247 29.700 0.042 0.000 0.979 10 E HN 0.714 nan 8.360 nan 0.000 0.443 11 N N 2.614 121.334 118.700 0.034 0.000 1.771 11 N HA -0.304 4.436 4.740 0.000 0.000 0.215 11 N C -0.199 175.334 175.510 0.037 0.000 0.901 11 N CA 2.319 55.387 53.050 0.030 0.000 4.070 11 N CB -1.575 36.927 38.487 0.025 0.000 0.698 11 N HN 0.511 nan 8.380 nan 0.000 0.274 12 L N -1.912 119.344 121.223 0.054 0.000 2.387 12 L HA 0.901 5.241 4.340 0.000 0.000 0.259 12 L C 0.619 177.524 176.870 0.057 0.000 1.050 12 L CA -0.256 54.620 54.840 0.059 0.000 0.922 12 L CB 1.308 43.419 42.059 0.086 0.000 1.280 12 L HN 0.323 nan 8.230 nan 0.000 0.449 13 G N 0.426 109.250 108.800 0.040 0.000 3.243 13 G HA2 0.503 4.463 3.960 0.000 0.000 0.248 13 G HA3 0.503 4.463 3.960 0.000 0.000 0.248 13 G C -1.210 173.703 174.900 0.022 0.000 1.267 13 G CA -0.665 44.455 45.100 0.033 0.000 0.906 13 G HN 0.479 nan 8.290 nan 0.000 0.592 14 D N -0.420 119.990 120.400 0.017 0.000 4.844 14 D HA -0.162 4.478 4.640 0.000 0.000 0.239 14 D C 0.634 176.938 176.300 0.007 0.000 1.115 14 D CA 0.821 54.827 54.000 0.011 0.000 1.241 14 D CB -0.828 39.978 40.800 0.010 0.000 0.748 14 D HN 0.748 nan 8.370 nan 0.000 0.368 15 V N 2.113 122.029 119.914 0.003 0.000 3.378 15 V HA 0.188 4.308 4.120 0.000 0.000 0.289 15 V C 1.942 178.035 176.094 -0.001 0.000 1.269 15 V CA 2.494 64.793 62.300 -0.002 0.000 1.372 15 V CB 0.735 32.555 31.823 -0.005 0.000 1.017 15 V HN 1.317 nan 8.190 nan 0.000 0.518 16 G N 2.500 111.297 108.800 -0.004 0.000 2.435 16 G HA2 -0.393 3.567 3.960 0.000 0.000 0.245 16 G HA3 -0.393 3.567 3.960 0.000 0.000 0.245 16 G C 0.546 175.446 174.900 -0.000 0.000 1.073 16 G CA 0.828 45.926 45.100 -0.003 0.000 0.638 16 G HN 1.475 nan 8.290 nan 0.000 0.521 17 Q N 0.863 120.665 119.800 0.003 0.000 2.255 17 Q HA 0.385 4.725 4.340 0.000 0.000 0.280 17 Q C 0.018 176.022 176.000 0.008 0.000 1.068 17 Q CA -0.090 55.717 55.803 0.007 0.000 0.911 17 Q CB 0.576 29.321 28.738 0.011 0.000 1.157 17 Q HN 0.288 nan 8.270 nan 0.000 0.380 18 V N 6.556 126.475 119.914 0.008 0.000 2.267 18 V HA 0.148 4.268 4.120 0.000 0.000 0.254 18 V C 0.009 176.112 176.094 0.015 0.000 1.144 18 V CA -0.215 62.090 62.300 0.009 0.000 0.992 18 V CB 0.747 32.573 31.823 0.006 0.000 1.199 18 V HN 0.580 nan 8.190 nan 0.000 0.493 19 V N 4.688 124.615 119.914 0.021 0.000 2.834 19 V HA 0.600 4.720 4.120 0.000 0.000 0.313 19 V C -0.612 175.505 176.094 0.037 0.000 1.060 19 V CA -0.634 61.685 62.300 0.031 0.000 0.989 19 V CB 2.376 34.224 31.823 0.042 0.000 1.041 19 V HN 0.944 nan 8.190 nan 0.000 0.459 20 D N 4.536 124.961 120.400 0.042 0.000 2.256 20 D HA 0.508 5.148 4.640 0.000 0.000 0.240 20 D C -0.271 176.071 176.300 0.070 0.000 1.062 20 D CA -0.319 53.709 54.000 0.046 0.000 0.832 20 D CB 1.579 42.399 40.800 0.034 0.000 1.135 20 D HN 0.592 nan 8.370 nan 0.000 0.484 21 V N -1.301 118.669 119.914 0.093 0.000 3.074 21 V HA 0.649 4.769 4.120 0.000 0.000 0.314 21 V C -0.082 176.091 176.094 0.132 0.000 1.117 21 V CA -1.403 60.987 62.300 0.150 0.000 1.014 21 V CB 1.555 33.550 31.823 0.288 0.000 1.057 21 V HN 0.281 nan 8.190 nan 0.000 0.438 22 K N 2.900 123.387 120.400 0.146 0.000 2.484 22 K HA 0.274 4.594 4.320 0.000 0.000 0.280 22 K C -1.902 174.776 176.600 0.129 0.000 1.013 22 K CA -1.089 55.264 56.287 0.109 0.000 1.029 22 K CB 0.743 33.292 32.500 0.082 0.000 0.902 22 K HN 0.549 nan 8.250 nan 0.000 0.481 23 P HA -0.226 nan 4.420 nan 0.000 0.217 23 P C 0.988 178.339 177.300 0.086 0.000 1.162 23 P CA 1.815 64.955 63.100 0.067 0.000 0.901 23 P CB 0.086 31.814 31.700 0.045 0.000 0.793 24 G N -1.681 107.174 108.800 0.092 0.000 2.469 24 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 24 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 24 G C 1.589 176.594 174.900 0.175 0.000 1.150 24 G CA 0.829 45.991 45.100 0.104 0.000 0.763 24 G HN 0.303 nan 8.290 nan 0.000 0.561 25 Y N 1.519 121.844 120.300 0.040 0.000 2.165 25 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 25 Y C 2.978 178.946 175.900 0.113 0.000 1.155 25 Y CA 1.131 59.272 58.100 0.069 0.000 1.164 25 Y CB 0.016 38.507 38.460 0.053 0.000 0.978 25 Y HN 0.309 nan 8.280 nan 0.000 0.513 26 A N 0.831 123.672 122.820 0.035 0.000 1.826 26 A HA -0.151 4.169 4.320 0.000 0.000 0.214 26 A C 2.086 179.651 177.584 -0.032 0.000 1.212 26 A CA 1.438 53.432 52.037 -0.071 0.000 0.605 26 A CB -0.779 18.206 19.000 -0.025 0.000 0.861 26 A HN 0.447 nan 8.150 nan 0.000 0.447 27 R N -0.000 120.506 120.500 0.010 0.000 2.226 27 R HA -0.139 4.202 4.340 0.000 0.000 0.246 27 R C 0.661 176.975 176.300 0.024 0.000 1.161 27 R CA 1.500 57.608 56.100 0.013 0.000 0.997 27 R CB -0.358 29.957 30.300 0.025 0.000 0.870 27 R HN 0.576 nan 8.270 nan 0.000 0.465 28 N N -1.884 116.850 118.700 0.057 0.000 2.166 28 N HA -0.014 4.727 4.740 0.000 0.000 0.213 28 N C 0.458 176.056 175.510 0.148 0.000 1.222 28 N CA 0.275 53.377 53.050 0.087 0.000 0.900 28 N CB 0.622 39.171 38.487 0.104 0.000 1.055 28 N HN 0.176 nan 8.380 nan 0.000 0.515 29 Y N 1.044 121.308 120.300 -0.060 0.000 2.921 29 Y HA 0.319 4.870 4.550 0.000 0.000 0.246 29 Y C 1.837 177.643 175.900 -0.157 0.000 1.030 29 Y CA 0.134 58.181 58.100 -0.087 0.000 1.338 29 Y CB -0.278 38.140 38.460 -0.069 0.000 1.493 29 Y HN -0.255 nan 8.280 nan 0.000 0.452 30 L N -0.315 120.694 121.223 -0.357 0.000 1.971 30 L HA -0.154 4.186 4.340 0.000 0.000 0.208 30 L C 2.165 178.882 176.870 -0.256 0.000 1.083 30 L CA 1.044 55.644 54.840 -0.401 0.000 0.753 30 L CB -1.088 40.768 42.059 -0.339 0.000 0.893 30 L HN 0.184 nan 8.230 nan 0.000 0.436 31 L N 0.055 121.178 121.223 -0.166 0.000 2.034 31 L HA -0.192 4.148 4.340 0.000 0.000 0.217 31 L C -0.045 176.762 176.870 -0.105 0.000 1.077 31 L CA 2.424 57.198 54.840 -0.110 0.000 0.769 31 L CB -2.231 39.786 42.059 -0.070 0.000 0.890 31 L HN 0.168 nan 8.230 nan 0.000 0.435 32 P HA -0.146 nan 4.420 nan 0.000 0.214 32 P C 1.120 178.353 177.300 -0.111 0.000 1.163 32 P CA 1.408 64.460 63.100 -0.080 0.000 0.883 32 P CB -0.035 31.636 31.700 -0.049 0.000 0.788 33 R N -0.719 119.667 120.500 -0.189 0.000 2.346 33 R HA 0.217 4.557 4.340 0.000 0.000 0.225 33 R C 0.659 176.845 176.300 -0.190 0.000 0.987 33 R CA 0.446 56.418 56.100 -0.214 0.000 1.106 33 R CB -0.868 29.206 30.300 -0.376 0.000 1.090 33 R HN 0.151 nan 8.270 nan 0.000 0.502 34 G N 1.770 110.478 108.800 -0.154 0.000 2.369 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.286 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.286 34 G C 0.306 175.124 174.900 -0.135 0.000 0.938 34 G CA 0.083 45.111 45.100 -0.121 0.000 1.271 34 G HN 0.391 nan 8.290 nan 0.000 0.488 35 L N -0.839 120.280 121.223 -0.173 0.000 3.069 35 L HA 0.632 4.972 4.340 0.000 0.000 0.271 35 L C 0.958 177.756 176.870 -0.120 0.000 1.201 35 L CA 0.502 55.248 54.840 -0.157 0.000 1.015 35 L CB -0.208 41.713 42.059 -0.231 0.000 1.371 35 L HN 0.940 nan 8.230 nan 0.000 0.574 36 A N -0.494 122.261 122.820 -0.109 0.000 2.402 36 A HA 0.693 5.013 4.320 0.000 0.000 0.295 36 A C -1.644 175.897 177.584 -0.071 0.000 1.001 36 A CA -0.458 51.531 52.037 -0.080 0.000 0.592 36 A CB 1.060 20.009 19.000 -0.085 0.000 1.404 36 A HN -0.213 nan 8.150 nan 0.000 0.493 37 V N -0.430 119.453 119.914 -0.051 0.000 3.188 37 V HA 0.492 4.612 4.120 0.000 0.000 0.305 37 V C -1.004 175.072 176.094 -0.030 0.000 1.232 37 V CA -0.852 61.424 62.300 -0.041 0.000 1.043 37 V CB 1.762 33.565 31.823 -0.033 0.000 1.068 37 V HN 0.938 nan 8.190 nan 0.000 0.439 38 L N 2.053 123.261 121.223 -0.024 0.000 2.628 38 L HA 0.239 4.579 4.340 0.000 0.000 0.274 38 L C 1.205 178.068 176.870 -0.011 0.000 1.209 38 L CA 0.784 55.614 54.840 -0.015 0.000 0.930 38 L CB -0.448 41.604 42.059 -0.012 0.000 1.183 38 L HN 0.831 nan 8.230 nan 0.000 0.492 39 A N 2.681 125.496 122.820 -0.007 0.000 3.004 39 A HA 0.326 4.646 4.320 0.000 0.000 0.252 39 A C 0.885 178.468 177.584 -0.002 0.000 1.802 39 A CA -0.084 51.950 52.037 -0.004 0.000 1.424 39 A CB -1.415 17.585 19.000 0.000 0.000 1.005 39 A HN 0.773 nan 8.150 nan 0.000 0.631 40 T N -3.284 111.267 114.554 -0.004 0.000 2.912 40 T HA 0.393 4.743 4.350 0.000 0.000 0.280 40 T C 0.808 175.505 174.700 -0.004 0.000 0.989 40 T CA -0.369 61.729 62.100 -0.003 0.000 0.995 40 T CB 0.994 69.859 68.868 -0.004 0.000 1.077 40 T HN 0.479 nan 8.240 nan 0.000 0.531 41 E N 0.522 120.720 120.200 -0.003 0.000 2.085 41 E HA -0.180 4.170 4.350 0.000 0.000 0.194 41 E C 2.244 178.842 176.600 -0.004 0.000 0.994 41 E CA 1.240 57.638 56.400 -0.003 0.000 0.801 41 E CB -0.327 29.372 29.700 -0.002 0.000 0.743 41 E HN 0.666 nan 8.360 nan 0.000 0.453 42 S N 0.991 116.688 115.700 -0.005 0.000 2.393 42 S HA -0.247 4.223 4.470 0.000 0.000 0.234 42 S C 1.652 176.248 174.600 -0.007 0.000 1.064 42 S CA 1.928 60.125 58.200 -0.005 0.000 1.088 42 S CB -0.236 62.961 63.200 -0.006 0.000 0.939 42 S HN 0.283 nan 8.310 nan 0.000 0.448 43 N N 0.267 118.962 118.700 -0.007 0.000 2.432 43 N HA 0.065 4.805 4.740 0.000 0.000 0.174 43 N C 1.649 177.154 175.510 -0.007 0.000 1.037 43 N CA 0.530 53.575 53.050 -0.009 0.000 0.892 43 N CB -0.511 37.970 38.487 -0.011 0.000 1.049 43 N HN 0.304 nan 8.380 nan 0.000 0.442 44 L N 2.918 124.138 121.223 -0.006 0.000 1.994 44 L HA -0.130 4.210 4.340 0.000 0.000 0.208 44 L C 2.358 179.225 176.870 -0.004 0.000 1.071 44 L CA 1.823 56.660 54.840 -0.005 0.000 0.745 44 L CB -0.577 41.480 42.059 -0.003 0.000 0.892 44 L HN 0.162 nan 8.230 nan 0.000 0.431 45 K N -0.831 119.567 120.400 -0.004 0.000 2.148 45 K HA -0.008 4.312 4.320 0.000 0.000 0.204 45 K C 1.515 178.112 176.600 -0.004 0.000 1.050 45 K CA 1.327 57.611 56.287 -0.004 0.000 0.942 45 K CB -0.515 31.983 32.500 -0.003 0.000 0.724 45 K HN 0.254 nan 8.250 nan 0.000 0.446 46 A N 1.046 123.863 122.820 -0.005 0.000 2.278 46 A HA 0.140 4.460 4.320 0.000 0.000 0.212 46 A C 1.741 179.322 177.584 -0.006 0.000 1.213 46 A CA -0.059 51.975 52.037 -0.006 0.000 0.840 46 A CB -0.223 18.773 19.000 -0.006 0.000 0.866 46 A HN 0.336 nan 8.150 nan 0.000 0.489 47 L N -0.888 120.331 121.223 -0.006 0.000 2.209 47 L HA 0.081 4.421 4.340 0.000 0.000 0.207 47 L C 1.793 178.659 176.870 -0.005 0.000 1.094 47 L CA 1.615 56.452 54.840 -0.006 0.000 0.790 47 L CB -0.251 41.805 42.059 -0.005 0.000 0.932 47 L HN 0.252 nan 8.230 nan 0.000 0.447 48 E N 0.490 120.687 120.200 -0.005 0.000 2.150 48 E HA -0.073 4.277 4.350 0.000 0.000 0.193 48 E C 2.044 178.641 176.600 -0.005 0.000 0.985 48 E CA 1.066 57.463 56.400 -0.005 0.000 0.814 48 E CB -0.524 29.174 29.700 -0.004 0.000 0.752 48 E HN 0.554 nan 8.360 nan 0.000 0.466 49 A N 0.705 123.522 122.820 -0.005 0.000 2.264 49 A HA -0.076 4.244 4.320 0.000 0.000 0.207 49 A C 1.742 179.323 177.584 -0.005 0.000 1.196 49 A CA 0.816 52.850 52.037 -0.005 0.000 0.778 49 A CB -0.220 18.777 19.000 -0.005 0.000 0.779 49 A HN 0.095 nan 8.150 nan 0.000 0.483 50 R N -1.956 118.540 120.500 -0.006 0.000 2.871 50 R HA 0.223 4.563 4.340 0.000 0.000 0.176 50 R C 1.311 177.607 176.300 -0.006 0.000 0.830 50 R CA -0.053 56.044 56.100 -0.006 0.000 1.160 50 R CB -0.039 30.257 30.300 -0.006 0.000 1.614 50 R HN 0.310 nan 8.270 nan 0.000 0.596 51 I N 2.687 123.253 120.570 -0.006 0.000 2.034 51 I HA -0.296 3.874 4.170 0.000 0.000 0.228 51 I C 2.566 178.679 176.117 -0.007 0.000 1.041 51 I CA 1.899 63.195 61.300 -0.006 0.000 1.321 51 I CB -1.108 36.889 38.000 -0.005 0.000 1.062 51 I HN 0.234 nan 8.210 nan 0.000 0.389 52 R N 1.580 122.076 120.500 -0.007 0.000 2.115 52 R HA -0.030 4.310 4.340 0.000 0.000 0.230 52 R C 2.188 178.483 176.300 -0.008 0.000 1.111 52 R CA 1.264 57.359 56.100 -0.007 0.000 0.976 52 R CB -0.761 29.535 30.300 -0.007 0.000 0.870 52 R HN 0.301 nan 8.270 nan 0.000 0.445 53 A N 2.135 124.951 122.820 -0.007 0.000 1.862 53 A HA -0.323 3.997 4.320 0.000 0.000 0.214 53 A C 2.230 179.810 177.584 -0.007 0.000 1.228 53 A CA 1.902 53.935 52.037 -0.006 0.000 0.665 53 A CB -1.107 17.890 19.000 -0.006 0.000 0.845 53 A HN 0.576 nan 8.150 nan 0.000 0.459 54 Q N -0.684 119.112 119.800 -0.007 0.000 2.291 54 Q HA -0.049 4.291 4.340 0.000 0.000 0.206 54 Q C 2.025 178.019 176.000 -0.011 0.000 0.976 54 Q CA 1.210 57.008 55.803 -0.007 0.000 0.875 54 Q CB -0.373 28.362 28.738 -0.005 0.000 0.927 54 Q HN 0.655 nan 8.270 nan 0.000 0.450 55 A N 2.361 125.175 122.820 -0.011 0.000 1.837 55 A HA -0.307 4.013 4.320 0.000 0.000 0.216 55 A C 1.999 179.572 177.584 -0.018 0.000 1.210 55 A CA 2.307 54.335 52.037 -0.015 0.000 0.632 55 A CB -0.770 18.222 19.000 -0.013 0.000 0.843 55 A HN 0.586 nan 8.150 nan 0.000 0.448 56 K N -0.848 119.542 120.400 -0.016 0.000 2.057 56 K HA -0.089 4.231 4.320 0.000 0.000 0.206 56 K C 2.023 178.614 176.600 -0.016 0.000 1.050 56 K CA 1.344 57.621 56.287 -0.017 0.000 0.935 56 K CB -0.312 32.180 32.500 -0.013 0.000 0.715 56 K HN 0.309 nan 8.250 nan 0.000 0.439 57 R N 0.774 121.266 120.500 -0.012 0.000 2.377 57 R HA -0.066 4.274 4.340 0.000 0.000 0.207 57 R C 1.649 177.943 176.300 -0.010 0.000 1.075 57 R CA 0.418 56.512 56.100 -0.009 0.000 1.035 57 R CB -0.127 30.169 30.300 -0.006 0.000 0.857 57 R HN 0.359 nan 8.270 nan 0.000 0.475 58 L N -0.772 120.441 121.223 -0.017 0.000 2.354 58 L HA 0.247 4.587 4.340 0.000 0.000 0.212 58 L C 1.770 178.620 176.870 -0.033 0.000 1.091 58 L CA 1.227 56.053 54.840 -0.022 0.000 0.828 58 L CB -0.146 41.894 42.059 -0.033 0.000 0.973 58 L HN 0.032 nan 8.230 nan 0.000 0.461 59 A N -0.404 122.396 122.820 -0.034 0.000 2.292 59 A HA -0.186 4.134 4.320 0.000 0.000 0.209 59 A C 1.938 179.509 177.584 -0.021 0.000 1.209 59 A CA 1.248 53.262 52.037 -0.037 0.000 0.746 59 A CB -0.774 18.209 19.000 -0.029 0.000 0.764 59 A HN 0.555 nan 8.150 nan 0.000 0.492 60 E N -0.045 120.149 120.200 -0.010 0.000 2.418 60 E HA -0.073 4.277 4.350 0.000 0.000 0.197 60 E C 1.437 178.051 176.600 0.022 0.000 1.026 60 E CA 0.959 57.361 56.400 0.003 0.000 0.862 60 E CB -0.012 29.692 29.700 0.007 0.000 0.799 60 E HN 0.511 nan 8.360 nan 0.000 0.518 61 R N -1.002 119.520 120.500 0.036 0.000 2.476 61 R HA 0.294 4.634 4.340 0.000 0.000 0.276 61 R C 1.099 177.467 176.300 0.113 0.000 0.941 61 R CA 0.075 56.252 56.100 0.128 0.000 1.088 61 R CB 0.574 31.071 30.300 0.327 0.000 1.216 61 R HN -0.171 nan 8.270 nan 0.000 0.533 62 K N -0.816 119.581 120.400 -0.005 0.000 2.438 62 K HA 0.405 4.725 4.320 0.000 0.000 0.206 62 K C 0.487 177.080 176.600 -0.012 0.000 1.081 62 K CA 0.468 56.738 56.287 -0.028 0.000 1.053 62 K CB 1.617 34.057 32.500 -0.100 0.000 0.908 62 K HN 0.118 nan 8.250 nan 0.000 0.556 63 A N -0.023 122.794 122.820 -0.006 0.000 2.140 63 A HA 0.155 4.475 4.320 0.000 0.000 0.199 63 A C 1.149 178.729 177.584 -0.007 0.000 1.416 63 A CA 0.044 52.076 52.037 -0.008 0.000 1.018 63 A CB 0.427 19.420 19.000 -0.012 0.000 1.117 63 A HN 0.001 nan 8.150 nan 0.000 0.480 64 E N -0.183 120.014 120.200 -0.005 0.000 2.489 64 E HA 0.301 4.651 4.350 0.000 0.000 0.204 64 E C 1.434 178.018 176.600 -0.027 0.000 1.006 64 E CA 0.815 57.207 56.400 -0.014 0.000 0.936 64 E CB 0.591 30.284 29.700 -0.011 0.000 1.002 64 E HN 0.508 nan 8.360 nan 0.000 0.488 65 A N 0.665 123.477 122.820 -0.012 0.000 2.197 65 A HA 0.060 4.380 4.320 0.000 0.000 0.210 65 A C 1.687 179.254 177.584 -0.028 0.000 1.180 65 A CA 0.183 52.199 52.037 -0.036 0.000 0.846 65 A CB 0.281 19.295 19.000 0.023 0.000 0.884 65 A HN -0.105 nan 8.150 nan 0.000 0.487 66 E N 0.190 120.386 120.200 -0.007 0.000 2.478 66 E HA 0.063 4.413 4.350 0.000 0.000 0.194 66 E C 0.935 177.528 176.600 -0.012 0.000 1.045 66 E CA 0.300 56.698 56.400 -0.004 0.000 0.868 66 E CB 0.084 29.785 29.700 0.002 0.000 0.885 66 E HN 0.545 nan 8.360 nan 0.000 0.505 67 R N 0.046 120.534 120.500 -0.020 0.000 2.507 67 R HA 0.188 4.528 4.340 0.000 0.000 0.298 67 R C 1.364 177.647 176.300 -0.029 0.000 0.999 67 R CA -0.056 56.032 56.100 -0.020 0.000 1.082 67 R CB 0.422 30.712 30.300 -0.018 0.000 1.246 67 R HN -0.045 nan 8.270 nan 0.000 0.553 68 L N -0.359 120.838 121.223 -0.044 0.000 2.749 68 L HA 0.236 4.576 4.340 0.000 0.000 0.242 68 L C 1.741 178.590 176.870 -0.035 0.000 1.103 68 L CA 0.967 55.769 54.840 -0.064 0.000 0.906 68 L CB 0.292 42.262 42.059 -0.149 0.000 1.228 68 L HN -0.126 nan 8.230 nan 0.000 0.517 69 K N -0.632 119.755 120.400 -0.021 0.000 2.128 69 K HA -0.013 4.307 4.320 0.000 0.000 0.202 69 K C 1.449 178.055 176.600 0.009 0.000 1.050 69 K CA 0.665 56.955 56.287 0.004 0.000 0.966 69 K CB 0.172 32.677 32.500 0.008 0.000 0.759 69 K HN 0.120 nan 8.250 nan 0.000 0.454 70 E N 1.047 121.248 120.200 0.001 0.000 2.331 70 E HA -0.174 4.176 4.350 0.000 0.000 0.199 70 E C 1.854 178.455 176.600 0.002 0.000 1.008 70 E CA 1.291 57.692 56.400 0.002 0.000 0.843 70 E CB -0.035 29.663 29.700 -0.003 0.000 0.761 70 E HN 0.643 nan 8.360 nan 0.000 0.507 71 I N -4.249 116.323 120.570 0.004 0.000 3.534 71 I HA 0.013 4.183 4.170 0.000 0.000 0.251 71 I C 1.669 177.801 176.117 0.026 0.000 1.136 71 I CA -0.326 60.977 61.300 0.006 0.000 1.475 71 I CB -0.260 37.739 38.000 -0.002 0.000 1.526 71 I HN -0.171 nan 8.210 nan 0.000 0.454 72 L N 1.987 123.234 121.223 0.040 0.000 2.549 72 L HA -0.026 4.314 4.340 0.000 0.000 0.230 72 L C 2.064 178.979 176.870 0.075 0.000 1.162 72 L CA 1.511 56.395 54.840 0.074 0.000 0.834 72 L CB -1.319 40.793 42.059 0.089 0.000 0.947 72 L HN 0.570 nan 8.230 nan 0.000 0.452 73 E N -0.351 119.881 120.200 0.054 0.000 2.494 73 E HA -0.097 4.253 4.350 0.000 0.000 0.193 73 E C 0.888 177.515 176.600 0.046 0.000 1.074 73 E CA 0.274 56.705 56.400 0.052 0.000 0.867 73 E CB 0.324 30.047 29.700 0.039 0.000 0.924 73 E HN 0.567 nan 8.360 nan 0.000 0.502 74 N N -1.247 117.481 118.700 0.047 0.000 2.372 74 N HA 0.081 4.821 4.740 0.000 0.000 0.242 74 N C -0.828 174.716 175.510 0.058 0.000 1.124 74 N CA -0.325 52.750 53.050 0.041 0.000 0.824 74 N CB 0.352 38.854 38.487 0.025 0.000 1.468 74 N HN -0.062 nan 8.380 nan 0.000 0.470 75 L N 2.985 124.255 121.223 0.078 0.000 2.774 75 L HA 0.013 4.353 4.340 0.000 0.000 0.279 75 L C 1.577 178.526 176.870 0.133 0.000 1.137 75 L CA 0.529 55.454 54.840 0.142 0.000 1.021 75 L CB -0.789 41.403 42.059 0.222 0.000 1.366 75 L HN 0.416 nan 8.230 nan 0.000 0.471 76 T N -0.416 114.199 114.554 0.103 0.000 2.881 76 T HA -0.114 4.236 4.350 0.000 0.000 0.270 76 T C 1.637 176.363 174.700 0.042 0.000 1.068 76 T CA 1.040 63.178 62.100 0.064 0.000 1.131 76 T CB -0.093 68.802 68.868 0.045 0.000 0.871 76 T HN 0.495 nan 8.240 nan 0.000 0.479 77 L N -0.988 120.265 121.223 0.050 0.000 3.461 77 L HA -0.311 4.029 4.340 0.000 0.000 0.094 77 L C 0.629 177.466 176.870 -0.054 0.000 4.424 77 L CA 1.807 56.606 54.840 -0.068 0.000 0.523 77 L CB -2.819 39.181 42.059 -0.099 0.000 3.542 77 L HN 0.578 nan 8.230 nan 0.000 0.792 78 T N 0.586 115.119 114.554 -0.035 0.000 0.548 78 T HA -0.096 4.254 4.350 0.000 0.000 0.773 78 T C -0.571 174.100 174.700 -0.047 0.000 0.992 78 T CA 0.513 62.592 62.100 -0.036 0.000 4.072 78 T CB -0.105 68.747 68.868 -0.027 0.000 2.300 78 T HN 0.328 nan 8.240 nan 0.000 0.397 79 I N 5.722 126.265 120.570 -0.045 0.000 2.436 79 I HA 0.350 4.520 4.170 0.000 0.000 0.289 79 I C -1.910 174.181 176.117 -0.042 0.000 1.010 79 I CA -2.591 58.683 61.300 -0.042 0.000 1.098 79 I CB 2.147 40.126 38.000 -0.036 0.000 1.266 79 I HN 0.358 nan 8.210 nan 0.000 0.434 80 P HA 0.086 nan 4.420 nan 0.000 0.263 80 P C 0.884 178.166 177.300 -0.030 0.000 1.601 80 P CA 0.096 63.177 63.100 -0.031 0.000 1.161 80 P CB 0.612 32.300 31.700 -0.020 0.000 1.730 81 V N 3.747 123.633 119.914 -0.046 0.000 2.259 81 V HA -0.121 3.999 4.120 0.000 0.000 0.229 81 V C 1.299 177.367 176.094 -0.043 0.000 1.012 81 V CA 1.377 63.645 62.300 -0.054 0.000 0.995 81 V CB -1.047 30.722 31.823 -0.091 0.000 0.645 81 V HN 0.714 nan 8.190 nan 0.000 0.468 82 R N -0.857 119.595 120.500 -0.080 0.000 3.580 82 R HA 0.311 4.651 4.340 0.000 0.000 0.283 82 R C -1.187 174.958 176.300 -0.259 0.000 0.759 82 R CA 0.509 56.585 56.100 -0.040 0.000 1.010 82 R CB -1.153 29.194 30.300 0.078 0.000 1.527 82 R HN 0.915 nan 8.270 nan 0.000 0.462 83 A N 1.478 124.122 122.820 -0.294 0.000 2.610 83 A HA 0.750 5.070 4.320 0.000 0.000 0.291 83 A C -0.396 177.091 177.584 -0.162 0.000 1.086 83 A CA -0.238 51.401 52.037 -0.664 0.000 0.677 83 A CB 1.657 20.268 19.000 -0.648 0.000 1.278 83 A HN 0.682 nan 8.150 nan 0.000 0.414 84 G N 0.187 108.976 108.800 -0.018 0.000 3.444 84 G HA2 0.503 4.463 3.960 0.000 0.000 0.315 84 G HA3 0.503 4.463 3.960 0.000 0.000 0.315 84 G C 0.252 175.164 174.900 0.019 0.000 1.079 84 G CA 1.004 46.158 45.100 0.090 0.000 1.500 84 G HN 1.548 nan 8.290 nan 0.000 0.518 85 E N 0.417 120.604 120.200 -0.022 0.000 3.819 85 E HA -0.304 4.046 4.350 0.000 0.000 0.185 85 E C 1.784 178.354 176.600 -0.050 0.000 1.099 85 E CA 3.207 59.590 56.400 -0.027 0.000 2.416 85 E CB -1.411 28.286 29.700 -0.005 0.000 1.717 85 E HN 0.707 nan 8.360 nan 0.000 0.459 86 T N -1.319 113.210 114.554 -0.042 0.000 3.608 86 T HA 0.318 4.668 4.350 0.000 0.000 0.213 86 T C 0.929 175.586 174.700 -0.073 0.000 0.897 86 T CA 0.616 62.687 62.100 -0.048 0.000 1.533 86 T CB -0.488 68.368 68.868 -0.020 0.000 1.504 86 T HN 0.399 nan 8.240 nan 0.000 0.446 87 K N 1.304 121.675 120.400 -0.048 0.000 2.524 87 K HA 0.209 4.529 4.320 0.000 0.000 0.279 87 K C -0.230 176.261 176.600 -0.181 0.000 0.993 87 K CA -0.043 56.210 56.287 -0.057 0.000 1.030 87 K CB -0.202 32.303 32.500 0.008 0.000 0.891 87 K HN 0.399 nan 8.250 nan 0.000 0.488 88 I N 3.613 124.064 120.570 -0.199 0.000 3.223 88 I HA 0.076 4.246 4.170 0.000 0.000 0.317 88 I C 0.228 176.195 176.117 -0.250 0.000 1.050 88 I CA -0.704 60.362 61.300 -0.391 0.000 1.069 88 I CB 0.687 38.562 38.000 -0.209 0.000 1.406 88 I HN 0.695 nan 8.210 nan 0.000 0.596 89 Y N 0.709 121.010 120.300 0.002 0.000 2.720 89 Y HA 0.524 5.074 4.550 0.000 0.000 0.277 89 Y C 0.745 176.647 175.900 0.002 0.000 1.144 89 Y CA -0.571 57.530 58.100 0.002 0.000 1.221 89 Y CB 0.511 38.971 38.460 -0.001 0.000 1.163 89 Y HN 0.649 nan 8.280 nan 0.000 0.537 90 G N -0.165 108.687 108.800 0.087 0.000 2.322 90 G HA2 0.282 4.242 3.960 0.000 0.000 0.295 90 G HA3 0.282 4.242 3.960 0.000 0.000 0.295 90 G C -0.844 174.071 174.900 0.025 0.000 1.369 90 G CA -0.391 44.743 45.100 0.056 0.000 0.821 90 G HN 0.095 nan 8.290 nan 0.000 0.536 91 S N -2.087 113.625 115.700 0.020 0.000 2.397 91 S HA 0.701 5.171 4.470 0.000 0.000 0.261 91 S C 0.401 175.007 174.600 0.010 0.000 1.187 91 S CA 0.313 58.521 58.200 0.013 0.000 1.023 91 S CB 1.311 64.516 63.200 0.007 0.000 1.103 91 S HN 2.044 nan 8.310 nan 0.000 0.474 92 V N 1.078 120.996 119.914 0.008 0.000 5.014 92 V HA 0.220 4.341 4.120 0.000 0.000 0.822 92 V C 0.371 176.464 176.094 -0.002 0.000 2.349 92 V CA 0.308 62.613 62.300 0.008 0.000 3.839 92 V CB -0.368 31.471 31.823 0.027 0.000 0.868 92 V HN 1.306 nan 8.190 nan 0.000 0.659 93 T N -1.048 113.500 114.554 -0.009 0.000 2.600 93 T HA 0.367 4.717 4.350 0.000 0.000 0.369 93 T C 1.664 176.348 174.700 -0.025 0.000 1.055 93 T CA 0.759 62.847 62.100 -0.021 0.000 1.051 93 T CB 0.667 69.524 68.868 -0.018 0.000 1.106 93 T HN 1.032 nan 8.240 nan 0.000 0.524 94 A N 0.638 123.436 122.820 -0.036 0.000 1.873 94 A HA -0.027 4.293 4.320 0.000 0.000 0.215 94 A C 2.328 179.899 177.584 -0.021 0.000 1.186 94 A CA 1.485 53.498 52.037 -0.040 0.000 0.616 94 A CB -0.921 18.046 19.000 -0.054 0.000 0.823 94 A HN 0.882 nan 8.150 nan 0.000 0.442 95 K N -0.084 120.307 120.400 -0.015 0.000 2.520 95 K HA -0.148 4.172 4.320 0.000 0.000 0.197 95 K C 0.644 177.240 176.600 -0.005 0.000 1.044 95 K CA 1.259 57.542 56.287 -0.006 0.000 0.938 95 K CB -0.150 32.347 32.500 -0.004 0.000 0.767 95 K HN 0.603 nan 8.250 nan 0.000 0.481 96 D N 0.376 120.771 120.400 -0.009 0.000 2.735 96 D HA 0.038 4.678 4.640 0.000 0.000 0.267 96 D C 2.062 178.355 176.300 -0.012 0.000 1.081 96 D CA 0.427 54.423 54.000 -0.008 0.000 0.980 96 D CB -0.123 40.674 40.800 -0.006 0.000 1.129 96 D HN 0.032 nan 8.370 nan 0.000 0.459 97 I N 2.299 122.860 120.570 -0.015 0.000 2.052 97 I HA -0.292 3.878 4.170 0.000 0.000 0.235 97 I C 2.801 178.910 176.117 -0.014 0.000 1.046 97 I CA 1.411 62.700 61.300 -0.018 0.000 1.308 97 I CB -0.569 37.417 38.000 -0.024 0.000 1.031 97 I HN -0.084 nan 8.210 nan 0.000 0.395 98 A N 0.459 123.275 122.820 -0.007 0.000 1.915 98 A HA -0.330 3.990 4.320 0.000 0.000 0.220 98 A C 2.366 179.956 177.584 0.009 0.000 1.198 98 A CA 2.419 54.464 52.037 0.012 0.000 0.647 98 A CB -0.899 18.110 19.000 0.016 0.000 0.825 98 A HN 0.621 nan 8.150 nan 0.000 0.456 99 E N 0.124 120.325 120.200 0.001 0.000 2.077 99 E HA -0.135 4.215 4.350 0.000 0.000 0.193 99 E C 1.944 178.539 176.600 -0.008 0.000 0.989 99 E CA 1.404 57.804 56.400 0.000 0.000 0.800 99 E CB -0.279 29.421 29.700 -0.001 0.000 0.746 99 E HN 0.515 nan 8.360 nan 0.000 0.452 100 A N 0.597 123.406 122.820 -0.019 0.000 2.178 100 A HA 0.032 4.352 4.320 0.000 0.000 0.211 100 A C 1.919 179.466 177.584 -0.062 0.000 1.157 100 A CA 0.344 52.360 52.037 -0.036 0.000 0.780 100 A CB -0.114 18.862 19.000 -0.040 0.000 0.828 100 A HN 0.321 nan 8.150 nan 0.000 0.476 101 L N -0.898 120.298 121.223 -0.044 0.000 2.249 101 L HA 0.180 4.520 4.340 0.000 0.000 0.207 101 L C 1.944 178.810 176.870 -0.006 0.000 1.090 101 L CA 2.176 56.985 54.840 -0.051 0.000 0.802 101 L CB -0.576 41.479 42.059 -0.006 0.000 0.947 101 L HN 0.160 nan 8.230 nan 0.000 0.453 102 S N -0.538 115.169 115.700 0.012 0.000 2.522 102 S HA 0.014 4.484 4.470 0.000 0.000 0.227 102 S C 1.799 176.414 174.600 0.025 0.000 0.986 102 S CA 0.594 58.812 58.200 0.029 0.000 0.929 102 S CB 0.010 63.226 63.200 0.027 0.000 0.769 102 S HN 0.366 nan 8.310 nan 0.000 0.529 103 R N 0.827 121.331 120.500 0.007 0.000 2.119 103 R HA 0.261 4.601 4.340 0.000 0.000 0.202 103 R C 2.241 178.545 176.300 0.008 0.000 1.114 103 R CA 0.481 56.586 56.100 0.008 0.000 1.089 103 R CB -0.640 29.659 30.300 -0.002 0.000 1.000 103 R HN 0.268 nan 8.270 nan 0.000 0.487 104 Q N -0.361 119.411 119.800 -0.046 0.000 2.234 104 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 104 Q C 0.624 176.656 176.000 0.054 0.000 0.980 104 Q CA 1.847 57.599 55.803 -0.084 0.000 0.869 104 Q CB 0.124 28.703 28.738 -0.266 0.000 0.912 104 Q HN 0.601 nan 8.270 nan 0.000 0.436 105 H N -3.588 115.490 119.070 0.013 0.000 3.436 105 H HA 0.263 4.820 4.556 0.000 0.000 0.244 105 H C 0.213 175.548 175.328 0.012 0.000 1.009 105 H CA -0.042 56.014 56.048 0.012 0.000 1.129 105 H CB 1.591 31.362 29.762 0.015 0.000 1.473 105 H HN 0.302 nan 8.280 nan 0.000 0.510 106 G N 1.849 110.727 108.800 0.130 0.000 2.520 106 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 106 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 106 G C -0.578 174.363 174.900 0.069 0.000 1.140 106 G CA 0.180 45.326 45.100 0.076 0.000 1.012 106 G HN 0.180 nan 8.290 nan 0.000 0.511 107 V N -0.214 119.743 119.914 0.073 0.000 2.919 107 V HA 0.766 4.886 4.120 0.000 0.000 0.316 107 V C 0.756 176.881 176.094 0.051 0.000 1.077 107 V CA -0.533 61.804 62.300 0.062 0.000 0.977 107 V CB 2.150 34.023 31.823 0.083 0.000 1.039 107 V HN 0.392 nan 8.190 nan 0.000 0.441 108 T N 4.146 118.725 114.554 0.041 0.000 2.728 108 T HA 0.626 4.976 4.350 0.000 0.000 0.296 108 T C -0.514 174.228 174.700 0.070 0.000 0.940 108 T CA 0.152 62.277 62.100 0.041 0.000 1.013 108 T CB -0.043 68.838 68.868 0.022 0.000 0.912 108 T HN 0.301 nan 8.240 nan 0.000 0.484 109 I N 3.028 123.653 120.570 0.091 0.000 2.465 109 I HA 0.286 4.456 4.170 0.000 0.000 0.291 109 I C 0.076 176.276 176.117 0.139 0.000 1.014 109 I CA -0.769 60.626 61.300 0.158 0.000 1.093 109 I CB 1.753 39.831 38.000 0.129 0.000 1.267 109 I HN 0.473 nan 8.210 nan 0.000 0.431 110 D N 8.048 128.584 120.400 0.226 0.000 2.313 110 D HA 0.207 4.847 4.640 0.000 0.000 0.239 110 D C -2.093 174.233 176.300 0.044 0.000 1.142 110 D CA -1.656 52.429 54.000 0.142 0.000 0.847 110 D CB 1.753 42.677 40.800 0.207 0.000 1.082 110 D HN 0.259 nan 8.370 nan 0.000 0.480 111 P HA 0.097 nan 4.420 nan 0.000 0.238 111 P C -0.273 177.006 177.300 -0.034 0.000 1.714 111 P CA 0.189 63.275 63.100 -0.023 0.000 0.908 111 P CB 0.215 31.910 31.700 -0.009 0.000 1.893 112 K N -0.309 120.060 120.400 -0.053 0.000 2.803 112 K HA 0.112 4.432 4.320 0.000 0.000 0.166 112 K C 1.575 178.129 176.600 -0.076 0.000 1.975 112 K CA -0.356 55.901 56.287 -0.050 0.000 1.390 112 K CB 0.099 32.589 32.500 -0.016 0.000 2.217 112 K HN -0.097 nan 8.250 nan 0.000 0.591 113 R N 1.804 122.258 120.500 -0.077 0.000 2.307 113 R HA 0.141 4.481 4.340 0.000 0.000 0.199 113 R C 1.778 177.875 176.300 -0.339 0.000 1.000 113 R CA 0.517 56.568 56.100 -0.081 0.000 1.023 113 R CB -0.301 30.121 30.300 0.204 0.000 0.908 113 R HN 0.245 nan 8.270 nan 0.000 0.473 114 L N 0.842 121.794 121.223 -0.452 0.000 2.187 114 L HA 0.002 4.342 4.340 0.000 0.000 0.213 114 L C 0.756 177.468 176.870 -0.263 0.000 1.100 114 L CA 0.906 55.451 54.840 -0.492 0.000 0.765 114 L CB -0.833 41.021 42.059 -0.342 0.000 0.904 114 L HN 0.156 nan 8.230 nan 0.000 0.437 115 A N 0.590 123.307 122.820 -0.172 0.000 2.089 115 A HA -0.056 4.264 4.320 0.000 0.000 0.260 115 A C -0.740 176.782 177.584 -0.103 0.000 1.378 115 A CA 0.152 52.123 52.037 -0.110 0.000 0.714 115 A CB -1.676 17.270 19.000 -0.088 0.000 1.180 115 A HN 0.298 nan 8.150 nan 0.000 0.304 116 L N 1.360 122.527 121.223 -0.093 0.000 2.751 116 L HA 0.487 4.827 4.340 0.000 0.000 0.261 116 L C 0.715 177.540 176.870 -0.075 0.000 0.927 116 L CA 0.262 55.046 54.840 -0.092 0.000 0.968 116 L CB 1.198 43.196 42.059 -0.101 0.000 1.432 116 L HN 0.851 nan 8.230 nan 0.000 0.439 117 E N 2.808 122.966 120.200 -0.071 0.000 2.408 117 E HA 0.048 4.398 4.350 0.000 0.000 0.289 117 E C -0.172 176.397 176.600 -0.051 0.000 0.770 117 E CA -0.328 56.039 56.400 -0.056 0.000 1.717 117 E CB -0.083 29.586 29.700 -0.051 0.000 1.271 117 E HN 0.210 nan 8.360 nan 0.000 0.567 118 K N 2.322 122.692 120.400 -0.049 0.000 2.489 118 K HA 0.038 4.358 4.320 0.000 0.000 0.278 118 K C -1.665 174.909 176.600 -0.043 0.000 1.000 118 K CA -1.251 55.012 56.287 -0.039 0.000 1.012 118 K CB 0.468 32.947 32.500 -0.035 0.000 0.903 118 K HN 0.272 nan 8.250 nan 0.000 0.485 119 P HA -0.009 nan 4.420 nan 0.000 0.269 119 P C -0.070 177.226 177.300 -0.007 0.000 1.461 119 P CA 0.105 63.193 63.100 -0.021 0.000 0.809 119 P CB -0.371 31.321 31.700 -0.013 0.000 1.503 120 I N -2.260 118.301 120.570 -0.013 0.000 9.267 120 I HA -0.312 3.858 4.170 0.000 0.000 0.126 120 I C 0.404 176.538 176.117 0.029 0.000 1.860 120 I CA 0.748 62.059 61.300 0.019 0.000 2.054 120 I CB -0.806 37.243 38.000 0.082 0.000 3.968 120 I HN 0.051 nan 8.210 nan 0.000 0.174 121 K N 1.649 122.077 120.400 0.046 0.000 3.258 121 K HA 0.335 4.655 4.320 0.000 0.000 0.166 121 K C -1.340 175.270 176.600 0.016 0.000 1.376 121 K CA -0.015 56.285 56.287 0.022 0.000 0.690 121 K CB 0.369 32.880 32.500 0.019 0.000 1.095 121 K HN 0.535 nan 8.250 nan 0.000 0.437 122 E N 0.978 121.194 120.200 0.027 0.000 2.745 122 E HA 0.147 4.497 4.350 0.000 0.000 0.306 122 E C -1.001 175.580 176.600 -0.032 0.000 1.090 122 E CA -0.398 56.002 56.400 -0.000 0.000 0.893 122 E CB 0.856 30.580 29.700 0.040 0.000 1.205 122 E HN 0.241 nan 8.360 nan 0.000 0.438 123 L N 1.474 122.628 121.223 -0.116 0.000 2.444 123 L HA 0.643 4.983 4.340 0.000 0.000 0.251 123 L C 1.255 177.915 176.870 -0.348 0.000 1.247 123 L CA 1.099 55.818 54.840 -0.202 0.000 0.825 123 L CB 0.145 42.105 42.059 -0.164 0.000 1.129 123 L HN 0.841 nan 8.230 nan 0.000 0.527 124 G N -0.323 108.215 108.800 -0.436 0.000 2.361 124 G HA2 0.026 3.986 3.960 0.000 0.000 0.331 124 G HA3 0.026 3.986 3.960 0.000 0.000 0.331 124 G C -1.624 172.915 174.900 -0.601 0.000 1.324 124 G CA -0.866 43.914 45.100 -0.533 0.000 0.984 124 G HN 0.342 nan 8.290 nan 0.000 0.586 125 E N 0.688 120.651 120.200 -0.394 0.000 2.046 125 E HA 0.379 4.729 4.350 0.000 0.000 0.279 125 E C -0.954 175.628 176.600 -0.030 0.000 0.989 125 E CA -0.043 56.242 56.400 -0.191 0.000 0.798 125 E CB 0.699 30.357 29.700 -0.069 0.000 1.086 125 E HN 0.460 nan 8.360 nan 0.000 0.399 126 Y N 1.466 121.756 120.300 -0.016 0.000 2.328 126 Y HA 0.304 4.854 4.550 0.000 0.000 0.337 126 Y C 0.544 176.436 175.900 -0.014 0.000 0.966 126 Y CA -1.151 56.939 58.100 -0.017 0.000 1.136 126 Y CB 1.541 39.986 38.460 -0.024 0.000 1.170 126 Y HN 0.122 nan 8.280 nan 0.000 0.470 127 V N 5.204 125.212 119.914 0.157 0.000 2.904 127 V HA 0.362 4.482 4.120 0.000 0.000 0.305 127 V C 0.226 176.343 176.094 0.037 0.000 1.067 127 V CA -0.407 61.939 62.300 0.077 0.000 1.044 127 V CB 1.586 33.442 31.823 0.054 0.000 1.050 127 V HN 0.689 nan 8.190 nan 0.000 0.475 128 L N 0.982 122.218 121.223 0.022 0.000 2.225 128 L HA 0.820 5.160 4.340 0.000 0.000 0.257 128 L C -0.330 176.537 176.870 -0.006 0.000 1.101 128 L CA -0.563 54.269 54.840 -0.012 0.000 1.073 128 L CB 2.239 44.282 42.059 -0.027 0.000 1.627 128 L HN 0.666 nan 8.230 nan 0.000 0.518 129 T N -1.122 113.416 114.554 -0.027 0.000 3.709 129 T HA 0.370 4.720 4.350 0.000 0.000 0.378 129 T C -1.716 172.979 174.700 -0.009 0.000 1.352 129 T CA -0.387 61.717 62.100 0.008 0.000 1.144 129 T CB 0.566 69.434 68.868 -0.000 0.000 1.289 129 T HN 0.306 nan 8.240 nan 0.000 0.476 130 Y N 2.863 123.155 120.300 -0.014 0.000 2.518 130 Y HA 0.789 5.339 4.550 0.000 0.000 0.332 130 Y C 0.556 176.430 175.900 -0.044 0.000 1.276 130 Y CA -0.611 57.474 58.100 -0.025 0.000 1.418 130 Y CB 0.898 39.347 38.460 -0.018 0.000 1.527 130 Y HN 0.478 nan 8.280 nan 0.000 0.549 131 K N 1.246 121.911 120.400 0.442 0.000 2.395 131 K HA 0.534 4.854 4.320 0.000 0.000 0.245 131 K C -2.746 173.816 176.600 -0.063 0.000 1.017 131 K CA -1.728 54.627 56.287 0.113 0.000 0.852 131 K CB 1.471 34.018 32.500 0.079 0.000 1.311 131 K HN 0.374 nan 8.250 nan 0.000 0.452 132 P HA 0.290 nan 4.420 nan 0.000 0.321 132 P C -0.563 176.341 177.300 -0.660 0.000 1.277 132 P CA -0.247 62.592 63.100 -0.436 0.000 0.839 132 P CB 1.051 32.475 31.700 -0.460 0.000 1.352 133 H N -3.358 115.728 119.070 0.026 0.000 1.452 133 H HA -0.214 4.342 4.556 0.000 0.000 0.090 133 H C -2.066 173.274 175.328 0.020 0.000 1.761 133 H CA 0.343 56.402 56.048 0.018 0.000 1.901 133 H CB -3.554 26.215 29.762 0.011 0.000 2.257 133 H HN 0.279 nan 8.280 nan 0.000 0.961 134 P HA 0.180 nan 4.420 nan 0.000 0.262 134 P C -0.334 177.075 177.300 0.180 0.000 1.182 134 P CA 1.172 64.405 63.100 0.221 0.000 0.761 134 P CB 0.666 32.457 31.700 0.151 0.000 0.795 135 E N 2.175 122.431 120.200 0.095 0.000 2.433 135 E HA 0.718 5.068 4.350 0.000 0.000 0.264 135 E C -1.470 175.170 176.600 0.067 0.000 0.960 135 E CA -1.228 55.214 56.400 0.070 0.000 0.866 135 E CB 0.761 30.503 29.700 0.071 0.000 1.615 135 E HN 0.103 nan 8.360 nan 0.000 0.442 136 V N 0.720 120.686 119.914 0.086 0.000 2.656 136 V HA 0.699 4.819 4.120 0.000 0.000 0.307 136 V C -2.627 173.536 176.094 0.114 0.000 1.051 136 V CA -2.384 59.966 62.300 0.083 0.000 0.893 136 V CB 2.484 34.344 31.823 0.061 0.000 0.999 136 V HN 0.723 nan 8.190 nan 0.000 0.426 137 P HA 0.451 nan 4.420 nan 0.000 0.298 137 P C -0.765 176.578 177.300 0.071 0.000 1.365 137 P CA -0.275 62.866 63.100 0.069 0.000 0.835 137 P CB 0.931 32.658 31.700 0.045 0.000 0.948 138 I N 2.610 123.231 120.570 0.084 0.000 2.396 138 I HA 0.278 4.448 4.170 0.000 0.000 0.292 138 I C 0.961 177.114 176.117 0.060 0.000 0.999 138 I CA -0.673 60.675 61.300 0.081 0.000 1.310 138 I CB 1.322 39.388 38.000 0.110 0.000 1.404 138 I HN 0.285 nan 8.210 nan 0.000 0.496 139 Q N 5.658 125.493 119.800 0.058 0.000 2.243 139 Q HA 0.518 4.858 4.340 0.000 0.000 0.252 139 Q C -1.657 174.372 176.000 0.049 0.000 0.909 139 Q CA -0.726 55.109 55.803 0.054 0.000 0.922 139 Q CB 1.792 30.558 28.738 0.048 0.000 1.215 139 Q HN 0.534 nan 8.270 nan 0.000 0.427 140 L N 3.521 124.776 121.223 0.054 0.000 2.409 140 L HA 0.501 4.841 4.340 0.000 0.000 0.272 140 L C -1.549 175.330 176.870 0.016 0.000 0.980 140 L CA -0.231 54.630 54.840 0.037 0.000 0.826 140 L CB 1.904 43.990 42.059 0.045 0.000 1.268 140 L HN 0.584 nan 8.230 nan 0.000 0.407 141 K N 3.678 124.067 120.400 -0.019 0.000 2.123 141 K HA 0.823 5.143 4.320 0.000 0.000 0.248 141 K C -1.142 175.411 176.600 -0.078 0.000 0.969 141 K CA -0.939 55.312 56.287 -0.061 0.000 0.882 141 K CB 2.302 34.774 32.500 -0.047 0.000 1.080 141 K HN 0.459 nan 8.250 nan 0.000 0.441 142 V N -1.192 118.649 119.914 -0.122 0.000 2.439 142 V HA 0.307 4.427 4.120 0.000 0.000 0.277 142 V C -0.112 175.917 176.094 -0.109 0.000 1.008 142 V CA -0.781 61.452 62.300 -0.112 0.000 0.846 142 V CB 0.977 32.720 31.823 -0.133 0.000 1.031 142 V HN 0.742 nan 8.190 nan 0.000 0.441 143 S N 3.381 119.034 115.700 -0.078 0.000 2.397 143 S HA 0.885 5.355 4.470 0.000 0.000 0.261 143 S C 0.432 174.993 174.600 -0.066 0.000 1.187 143 S CA 0.509 58.669 58.200 -0.068 0.000 1.023 143 S CB 1.647 64.819 63.200 -0.047 0.000 1.103 143 S HN 1.910 nan 8.310 nan 0.000 0.474 144 V N -3.285 116.600 119.914 -0.049 0.000 3.680 144 V HA 0.802 4.922 4.120 0.000 0.000 0.312 144 V C 0.010 176.093 176.094 -0.019 0.000 1.541 144 V CA -0.471 61.804 62.300 -0.041 0.000 0.938 144 V CB -0.126 31.668 31.823 -0.049 0.000 1.087 144 V HN 1.020 nan 8.190 nan 0.000 0.480 145 V N -1.321 118.589 119.914 -0.005 0.000 3.729 145 V HA 0.290 4.410 4.120 0.000 0.000 0.531 145 V C 0.091 176.191 176.094 0.010 0.000 0.682 145 V CA 1.026 63.329 62.300 0.005 0.000 2.092 145 V CB -1.580 30.243 31.823 -0.001 0.000 2.495 145 V HN 3.061 nan 8.190 nan 0.000 0.517 146 A N 0.000 122.827 122.820 0.012 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486