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 1wpv_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.781 174.700 0.136 0.000 1.109 2 T CA 0.000 62.204 62.100 0.174 0.000 1.349 2 T CB 0.000 68.909 68.868 0.069 0.000 0.612 3 L N 2.971 124.144 121.223 -0.082 0.000 2.485 3 L HA 0.253 4.592 4.340 -0.002 0.000 0.275 3 L C 0.919 177.747 176.870 -0.070 0.000 1.207 3 L CA -0.270 54.378 54.840 -0.319 0.000 0.855 3 L CB 0.251 42.095 42.059 -0.359 0.000 1.114 3 L HN 0.679 nan 8.230 nan 0.000 0.485 4 H N 2.259 121.239 119.070 -0.150 0.000 2.652 4 H HA 0.120 4.675 4.556 -0.002 0.000 0.298 4 H C 1.014 176.316 175.328 -0.043 0.000 1.076 4 H CA -0.076 55.942 56.048 -0.051 0.000 1.360 4 H CB 1.154 30.913 29.762 -0.006 0.000 1.421 4 H HN 0.747 nan 8.280 nan 0.000 0.464 5 K N 3.797 124.324 120.400 0.211 0.000 2.127 5 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 5 K C 1.322 177.910 176.600 -0.020 0.000 1.047 5 K CA 1.876 58.203 56.287 0.066 0.000 0.927 5 K CB -0.232 32.312 32.500 0.074 0.000 0.716 5 K HN 0.712 nan 8.250 nan 0.000 0.450 6 E N -0.464 119.657 120.200 -0.130 0.000 2.489 6 E HA 0.043 4.392 4.350 -0.002 0.000 0.193 6 E C 0.562 177.065 176.600 -0.162 0.000 1.057 6 E CA 0.272 56.553 56.400 -0.199 0.000 0.866 6 E CB 0.454 29.991 29.700 -0.272 0.000 0.916 6 E HN 0.660 nan 8.360 nan 0.000 0.500 7 R N 0.285 120.716 120.500 -0.114 0.000 2.642 7 R HA 0.255 4.594 4.340 -0.002 0.000 0.435 7 R C -0.020 176.357 176.300 0.129 0.000 1.046 7 R CA -0.282 55.919 56.100 0.167 0.000 1.103 7 R CB 0.726 31.133 30.300 0.178 0.000 1.425 7 R HN -0.177 nan 8.270 nan 0.000 0.586 8 R N 1.575 122.053 120.500 -0.036 0.000 2.459 8 R HA 0.080 4.418 4.340 -0.002 0.000 0.301 8 R C 1.394 177.593 176.300 -0.168 0.000 1.286 8 R CA -0.024 56.015 56.100 -0.101 0.000 1.046 8 R CB 0.117 30.356 30.300 -0.101 0.000 1.071 8 R HN 0.274 nan 8.270 nan 0.000 0.512 9 I N 2.155 122.632 120.570 -0.155 0.000 2.236 9 I HA -0.280 3.888 4.170 -0.002 0.000 0.249 9 I C 1.864 177.858 176.117 -0.205 0.000 1.102 9 I CA 1.957 63.089 61.300 -0.280 0.000 1.365 9 I CB -0.014 37.983 38.000 -0.006 0.000 1.051 9 I HN 0.733 nan 8.210 nan 0.000 0.420 10 G N 0.228 108.964 108.800 -0.108 0.000 2.414 10 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.215 10 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.215 10 G C 1.721 176.584 174.900 -0.061 0.000 1.188 10 G CA 0.772 45.838 45.100 -0.056 0.000 0.783 10 G HN 0.386 nan 8.290 nan 0.000 0.537 11 R N 0.030 120.484 120.500 -0.077 0.000 2.103 11 R HA -0.008 4.331 4.340 -0.002 0.000 0.242 11 R C 2.546 178.781 176.300 -0.109 0.000 1.142 11 R CA 1.320 57.377 56.100 -0.072 0.000 0.960 11 R CB -0.393 29.859 30.300 -0.079 0.000 0.858 11 R HN 0.396 nan 8.270 nan 0.000 0.439 12 L N 0.514 121.621 121.223 -0.192 0.000 2.056 12 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 12 L C 2.704 179.447 176.870 -0.211 0.000 1.078 12 L CA 1.568 56.256 54.840 -0.254 0.000 0.749 12 L CB -0.546 41.231 42.059 -0.470 0.000 0.901 12 L HN 0.388 nan 8.230 nan 0.000 0.433 13 S N -0.745 114.838 115.700 -0.195 0.000 2.399 13 S HA -0.121 4.348 4.470 -0.002 0.000 0.231 13 S C 1.858 176.432 174.600 -0.043 0.000 1.022 13 S CA 1.148 59.278 58.200 -0.117 0.000 0.983 13 S CB -0.696 62.453 63.200 -0.085 0.000 0.803 13 S HN 0.183 nan 8.310 nan 0.000 0.480 14 V N 1.907 121.816 119.914 -0.008 0.000 2.407 14 V HA 0.035 4.154 4.120 -0.002 0.000 0.245 14 V C 2.515 178.612 176.094 0.005 0.000 1.041 14 V CA 1.287 63.630 62.300 0.072 0.000 1.040 14 V CB -0.800 31.133 31.823 0.183 0.000 0.671 14 V HN 0.436 nan 8.190 nan 0.000 0.455 15 L N -0.497 120.700 121.223 -0.043 0.000 2.131 15 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 15 L C 2.422 179.255 176.870 -0.061 0.000 1.092 15 L CA 1.189 55.990 54.840 -0.065 0.000 0.759 15 L CB -0.472 41.540 42.059 -0.077 0.000 0.903 15 L HN 0.361 nan 8.230 nan 0.000 0.435 16 L N -0.396 120.790 121.223 -0.062 0.000 2.072 16 L HA -0.160 4.178 4.340 -0.002 0.000 0.205 16 L C 2.232 179.083 176.870 -0.032 0.000 1.079 16 L CA 1.475 56.283 54.840 -0.054 0.000 0.752 16 L CB -0.415 41.603 42.059 -0.067 0.000 0.906 16 L HN 0.096 nan 8.230 nan 0.000 0.436 17 L N -0.712 120.504 121.223 -0.012 0.000 2.093 17 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 17 L C 1.998 178.875 176.870 0.011 0.000 1.085 17 L CA 1.779 56.633 54.840 0.023 0.000 0.755 17 L CB -0.454 41.652 42.059 0.078 0.000 0.904 17 L HN 0.290 nan 8.230 nan 0.000 0.435 18 L N -0.601 120.591 121.223 -0.052 0.000 2.591 18 L HA 0.059 4.397 4.340 -0.002 0.000 0.228 18 L C 0.682 177.497 176.870 -0.091 0.000 1.133 18 L CA -0.145 54.610 54.840 -0.141 0.000 0.880 18 L CB -0.609 41.315 42.059 -0.225 0.000 1.033 18 L HN 0.276 nan 8.230 nan 0.000 0.450 19 N N 1.567 120.233 118.700 -0.055 0.000 2.458 19 N HA 0.030 4.769 4.740 -0.002 0.000 0.270 19 N C -0.139 175.356 175.510 -0.025 0.000 1.102 19 N CA 0.228 53.252 53.050 -0.043 0.000 0.967 19 N CB 1.082 39.545 38.487 -0.040 0.000 1.078 19 N HN 0.211 nan 8.380 nan 0.000 0.471 20 E N 1.382 121.570 120.200 -0.020 0.000 2.736 20 E HA 0.247 4.595 4.350 -0.002 0.000 0.208 20 E C -0.332 176.262 176.600 -0.010 0.000 0.996 20 E CA -0.496 55.900 56.400 -0.008 0.000 1.104 20 E CB 0.754 30.456 29.700 0.004 0.000 1.111 20 E HN 0.560 nan 8.360 nan 0.000 0.455 21 A N 0.888 123.699 122.820 -0.015 0.000 2.304 21 A HA 0.504 4.823 4.320 -0.002 0.000 0.271 21 A C 1.100 178.677 177.584 -0.012 0.000 1.091 21 A CA 0.404 52.433 52.037 -0.013 0.000 0.812 21 A CB 0.452 19.443 19.000 -0.016 0.000 1.056 21 A HN 0.339 nan 8.150 nan 0.000 0.489 22 E N 0.068 120.262 120.200 -0.010 0.000 2.083 22 E HA 0.319 4.667 4.350 -0.002 0.000 0.193 22 E C 1.125 177.720 176.600 -0.008 0.000 0.950 22 E CA 0.878 57.273 56.400 -0.009 0.000 0.849 22 E CB -1.256 28.440 29.700 -0.007 0.000 0.827 22 E HN 1.348 nan 8.360 nan 0.000 0.465 23 E N 0.481 120.677 120.200 -0.007 0.000 2.037 23 E HA 0.478 4.827 4.350 -0.002 0.000 0.253 23 E C 0.190 176.786 176.600 -0.007 0.000 1.265 23 E CA 0.335 56.731 56.400 -0.006 0.000 0.972 23 E CB -1.230 28.466 29.700 -0.005 0.000 1.054 23 E HN 0.941 nan 8.360 nan 0.000 0.432 24 S N 1.640 117.335 115.700 -0.007 0.000 2.328 24 S HA 0.432 4.901 4.470 -0.002 0.000 0.204 24 S C 1.192 175.789 174.600 -0.006 0.000 1.475 24 S CA 0.032 58.227 58.200 -0.009 0.000 1.148 24 S CB -0.148 63.045 63.200 -0.013 0.000 1.077 24 S HN 0.697 nan 8.310 nan 0.000 0.479 25 T N -2.146 112.405 114.554 -0.004 0.000 3.160 25 T HA 0.168 4.517 4.350 -0.002 0.000 0.257 25 T C 1.889 176.590 174.700 0.002 0.000 1.147 25 T CA 1.089 63.190 62.100 0.001 0.000 1.064 25 T CB -0.312 68.558 68.868 0.003 0.000 0.949 25 T HN 0.679 nan 8.240 nan 0.000 0.526 26 Q N 1.399 121.195 119.800 -0.006 0.000 2.061 26 Q HA -0.039 4.299 4.340 -0.002 0.000 0.204 26 Q C 2.633 178.631 176.000 -0.003 0.000 0.984 26 Q CA 2.079 57.874 55.803 -0.012 0.000 0.846 26 Q CB -1.463 27.258 28.738 -0.027 0.000 0.902 26 Q HN 0.595 nan 8.270 nan 0.000 0.421 27 V N 1.015 120.928 119.914 -0.000 0.000 2.295 27 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 27 V C 2.920 179.035 176.094 0.034 0.000 1.049 27 V CA 2.584 64.892 62.300 0.013 0.000 1.024 27 V CB -1.221 30.608 31.823 0.010 0.000 0.648 27 V HN 0.880 nan 8.190 nan 0.000 0.447 28 E N 0.094 120.310 120.200 0.028 0.000 2.077 28 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 28 E C 2.175 178.804 176.600 0.048 0.000 0.989 28 E CA 2.150 58.571 56.400 0.035 0.000 0.800 28 E CB -1.024 28.690 29.700 0.024 0.000 0.746 28 E HN 0.813 nan 8.360 nan 0.000 0.452 29 E N 0.638 120.863 120.200 0.041 0.000 2.051 29 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 29 E C 2.254 178.913 176.600 0.098 0.000 0.991 29 E CA 1.269 57.700 56.400 0.053 0.000 0.799 29 E CB -0.751 28.968 29.700 0.032 0.000 0.748 29 E HN 0.577 nan 8.360 nan 0.000 0.449 30 L N 0.144 121.429 121.223 0.103 0.000 2.017 30 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 30 L C 2.859 179.909 176.870 0.299 0.000 1.073 30 L CA 1.985 56.951 54.840 0.209 0.000 0.745 30 L CB -0.439 41.662 42.059 0.070 0.000 0.894 30 L HN 0.417 nan 8.230 nan 0.000 0.432 31 E N -0.025 120.281 120.200 0.177 0.000 2.110 31 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 31 E C 2.554 179.216 176.600 0.102 0.000 0.988 31 E CA 1.301 57.786 56.400 0.142 0.000 0.804 31 E CB -0.208 29.548 29.700 0.093 0.000 0.745 31 E HN 0.515 nan 8.360 nan 0.000 0.458 32 R N 1.579 122.133 120.500 0.090 0.000 2.148 32 R HA -0.116 4.223 4.340 -0.002 0.000 0.227 32 R C 1.502 177.834 176.300 0.055 0.000 1.103 32 R CA 1.674 57.810 56.100 0.060 0.000 0.983 32 R CB -0.830 29.501 30.300 0.051 0.000 0.874 32 R HN 0.106 nan 8.270 nan 0.000 0.451 33 D N -1.275 119.184 120.400 0.098 0.000 2.340 33 D HA 0.142 4.781 4.640 -0.002 0.000 0.220 33 D C 0.953 177.195 176.300 -0.096 0.000 1.039 33 D CA 1.027 55.062 54.000 0.059 0.000 0.866 33 D CB 0.648 41.563 40.800 0.193 0.000 0.913 33 D HN 0.607 nan 8.370 nan 0.000 0.523 34 G N 0.609 109.370 108.800 -0.065 0.000 2.179 34 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 34 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 34 G C -0.161 174.625 174.900 -0.190 0.000 0.990 34 G CA -0.473 44.530 45.100 -0.163 0.000 0.646 34 G HN 0.157 nan 8.290 nan 0.000 0.517 35 W N 1.398 122.715 121.300 0.028 0.000 2.251 35 W HA 0.691 5.349 4.660 -0.002 0.000 0.329 35 W C 0.517 177.057 176.519 0.036 0.000 1.234 35 W CA -0.627 56.739 57.345 0.035 0.000 1.228 35 W CB 0.722 30.199 29.460 0.028 0.000 1.135 35 W HN -0.222 nan 8.180 nan 0.000 0.576 36 K N 2.406 122.988 120.400 0.304 0.000 2.240 36 K HA 0.495 4.814 4.320 -0.002 0.000 0.271 36 K C -0.832 175.882 176.600 0.191 0.000 1.018 36 K CA -0.734 55.667 56.287 0.190 0.000 0.874 36 K CB 1.257 33.845 32.500 0.146 0.000 1.098 36 K HN 0.254 nan 8.250 nan 0.000 0.458 37 V N 1.831 121.829 119.914 0.140 0.000 2.680 37 V HA 0.463 4.581 4.120 -0.002 0.000 0.309 37 V C -0.401 175.744 176.094 0.086 0.000 1.052 37 V CA -0.990 61.373 62.300 0.104 0.000 0.908 37 V CB 2.115 33.984 31.823 0.076 0.000 1.001 37 V HN 0.901 nan 8.190 nan 0.000 0.431 38 C N 5.789 125.142 119.300 0.088 0.000 2.686 38 C HA 0.813 5.272 4.460 -0.002 0.000 0.318 38 C C -1.181 173.856 174.990 0.080 0.000 1.160 38 C CA -0.369 58.711 59.018 0.103 0.000 1.396 38 C CB 0.315 28.149 27.740 0.157 0.000 1.924 38 C HN 0.921 nan 8.230 nan 0.000 0.471 39 L N 5.353 126.572 121.223 -0.007 0.000 2.401 39 L HA 0.892 5.231 4.340 -0.002 0.000 0.266 39 L C 0.425 177.048 176.870 -0.412 0.000 0.991 39 L CA -0.022 54.711 54.840 -0.179 0.000 0.818 39 L CB 2.244 44.225 42.059 -0.130 0.000 1.321 39 L HN 0.971 nan 8.230 nan 0.000 0.413 40 G N 0.576 108.764 108.800 -1.021 0.000 2.606 40 G HA2 0.758 4.717 3.960 -0.002 0.000 0.300 40 G HA3 0.758 4.717 3.960 -0.002 0.000 0.300 40 G C -1.917 172.327 174.900 -1.093 0.000 1.360 40 G CA -0.067 44.349 45.100 -1.139 0.000 0.783 40 G HN 0.607 nan 8.290 nan 0.000 0.484 41 K N -1.638 118.468 120.400 -0.491 0.000 2.502 41 K HA 0.977 5.296 4.320 -0.002 0.000 0.257 41 K C -1.363 175.279 176.600 0.070 0.000 0.938 41 K CA -0.400 55.787 56.287 -0.168 0.000 0.819 41 K CB 2.074 34.507 32.500 -0.112 0.000 1.333 41 K HN 2.111 nan 8.250 nan 0.000 0.434 42 V N 0.405 120.387 119.914 0.115 0.000 2.882 42 V HA 0.832 4.951 4.120 -0.002 0.000 0.295 42 V C -0.581 175.536 176.094 0.038 0.000 1.273 42 V CA 0.257 62.621 62.300 0.107 0.000 0.949 42 V CB 1.741 33.665 31.823 0.169 0.000 1.071 42 V HN 1.572 nan 8.190 nan 0.000 0.432 43 G N 3.279 112.083 108.800 0.006 0.000 2.544 43 G HA2 0.746 4.705 3.960 -0.002 0.000 0.313 43 G HA3 0.746 4.705 3.960 -0.002 0.000 0.313 43 G C -0.826 174.054 174.900 -0.034 0.000 1.316 43 G CA 0.060 45.148 45.100 -0.021 0.000 0.944 43 G HN 1.344 nan 8.290 nan 0.000 0.489 44 S N 1.191 116.860 115.700 -0.052 0.000 2.611 44 S HA 0.385 4.854 4.470 -0.002 0.000 0.270 44 S C 0.229 174.782 174.600 -0.079 0.000 1.131 44 S CA -0.613 57.544 58.200 -0.071 0.000 0.826 44 S CB 1.157 64.297 63.200 -0.100 0.000 1.095 44 S HN 0.454 nan 8.310 nan 0.000 0.461 45 M N 1.509 121.060 119.600 -0.082 0.000 2.333 45 M HA 0.299 4.777 4.480 -0.002 0.000 0.257 45 M C -0.851 175.394 176.300 -0.091 0.000 1.078 45 M CA 0.115 55.372 55.300 -0.071 0.000 1.005 45 M CB 0.196 32.766 32.600 -0.049 0.000 1.444 45 M HN 0.382 nan 8.290 nan 0.000 0.496 46 D N 0.599 120.906 120.400 -0.155 0.000 2.425 46 D HA 0.351 4.990 4.640 -0.002 0.000 0.240 46 D C 0.574 176.708 176.300 -0.277 0.000 1.080 46 D CA -0.051 53.798 54.000 -0.252 0.000 0.836 46 D CB 1.963 42.459 40.800 -0.508 0.000 1.125 46 D HN 0.060 nan 8.370 nan 0.000 0.525 47 A N 2.686 125.412 122.820 -0.157 0.000 1.972 47 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 47 A C 1.689 179.206 177.584 -0.111 0.000 1.169 47 A CA 1.648 53.614 52.037 -0.119 0.000 0.635 47 A CB -0.868 18.090 19.000 -0.070 0.000 0.810 47 A HN 0.776 nan 8.150 nan 0.000 0.446 48 H N -0.877 118.171 119.070 -0.036 0.000 2.456 48 H HA 0.035 4.590 4.556 -0.002 0.000 0.296 48 H C 1.657 176.969 175.328 -0.028 0.000 1.079 48 H CA 1.696 57.731 56.048 -0.022 0.000 1.322 48 H CB -0.254 29.505 29.762 -0.005 0.000 1.388 48 H HN 0.442 nan 8.280 nan 0.000 0.538 49 K N 0.428 120.574 120.400 -0.423 0.000 2.155 49 K HA -0.015 4.303 4.320 -0.002 0.000 0.203 49 K C 2.107 178.637 176.600 -0.118 0.000 1.052 49 K CA 1.052 57.211 56.287 -0.213 0.000 0.948 49 K CB 0.167 32.498 32.500 -0.282 0.000 0.728 49 K HN 0.189 nan 8.250 nan 0.000 0.448 50 V N 1.724 121.553 119.914 -0.142 0.000 2.307 50 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 50 V C 2.142 178.132 176.094 -0.173 0.000 1.045 50 V CA 1.543 63.763 62.300 -0.132 0.000 1.024 50 V CB -0.366 31.380 31.823 -0.128 0.000 0.651 50 V HN 0.239 nan 8.190 nan 0.000 0.449 51 I N 0.661 121.150 120.570 -0.136 0.000 2.226 51 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 51 I C 2.685 178.745 176.117 -0.094 0.000 1.100 51 I CA 1.519 62.739 61.300 -0.133 0.000 1.374 51 I CB -0.621 37.341 38.000 -0.064 0.000 1.057 51 I HN 0.273 nan 8.210 nan 0.000 0.413 52 A N 0.789 123.591 122.820 -0.030 0.000 1.902 52 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 52 A C 2.559 180.119 177.584 -0.039 0.000 1.181 52 A CA 1.947 53.984 52.037 0.000 0.000 0.623 52 A CB -0.907 18.127 19.000 0.056 0.000 0.818 52 A HN 0.430 nan 8.150 nan 0.000 0.443 53 A N 0.006 122.785 122.820 -0.068 0.000 1.877 53 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 53 A C 2.134 179.614 177.584 -0.173 0.000 1.186 53 A CA 1.603 53.613 52.037 -0.045 0.000 0.620 53 A CB -0.649 18.365 19.000 0.023 0.000 0.822 53 A HN 0.505 nan 8.150 nan 0.000 0.443 54 I N -0.541 119.736 120.570 -0.489 0.000 2.226 54 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 54 I C 2.591 178.548 176.117 -0.267 0.000 1.100 54 I CA 1.816 62.675 61.300 -0.735 0.000 1.374 54 I CB -0.364 37.178 38.000 -0.763 0.000 1.057 54 I HN 0.612 nan 8.210 nan 0.000 0.413 55 E N 0.901 121.008 120.200 -0.155 0.000 2.031 55 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 55 E C 2.064 178.658 176.600 -0.010 0.000 0.994 55 E CA 2.102 58.469 56.400 -0.054 0.000 0.800 55 E CB -0.021 29.671 29.700 -0.013 0.000 0.752 55 E HN 0.351 nan 8.360 nan 0.000 0.447 56 T N 0.919 115.474 114.554 0.001 0.000 2.652 56 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 56 T C 1.938 176.673 174.700 0.058 0.000 1.039 56 T CA 1.671 63.791 62.100 0.033 0.000 1.153 56 T CB -0.513 68.379 68.868 0.040 0.000 0.863 56 T HN 0.399 nan 8.240 nan 0.000 0.428 57 A N 1.264 124.139 122.820 0.093 0.000 1.908 57 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 57 A C 2.626 180.286 177.584 0.126 0.000 1.181 57 A CA 2.113 54.244 52.037 0.158 0.000 0.627 57 A CB -0.920 18.294 19.000 0.357 0.000 0.818 57 A HN 0.445 nan 8.150 nan 0.000 0.445 58 S N -0.533 115.222 115.700 0.092 0.000 2.383 58 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 58 S C 1.945 176.582 174.600 0.060 0.000 1.026 58 S CA 1.558 59.804 58.200 0.076 0.000 0.981 58 S CB -0.178 63.046 63.200 0.040 0.000 0.818 58 S HN 0.637 nan 8.310 nan 0.000 0.472 59 K N 1.170 121.600 120.400 0.049 0.000 2.103 59 K HA -0.002 4.317 4.320 -0.002 0.000 0.204 59 K C 2.605 179.232 176.600 0.045 0.000 1.052 59 K CA 1.290 57.603 56.287 0.043 0.000 0.945 59 K CB -0.210 32.312 32.500 0.037 0.000 0.722 59 K HN 0.333 nan 8.250 nan 0.000 0.443 60 K N 1.055 121.486 120.400 0.051 0.000 2.217 60 K HA -0.061 4.257 4.320 -0.002 0.000 0.202 60 K C 1.818 178.448 176.600 0.049 0.000 1.051 60 K CA 1.729 58.045 56.287 0.048 0.000 0.952 60 K CB -0.597 31.933 32.500 0.051 0.000 0.736 60 K HN 0.333 nan 8.250 nan 0.000 0.453 61 S N -1.950 113.785 115.700 0.059 0.000 2.548 61 S HA 0.367 4.836 4.470 -0.002 0.000 0.215 61 S C 1.679 176.313 174.600 0.056 0.000 0.976 61 S CA 0.793 59.028 58.200 0.059 0.000 0.908 61 S CB -0.012 63.231 63.200 0.072 0.000 0.781 61 S HN 1.573 nan 8.310 nan 0.000 0.519 62 G N 0.748 109.580 108.800 0.053 0.000 2.147 62 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 62 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 62 G C 0.604 175.538 174.900 0.057 0.000 1.005 62 G CA 0.242 45.372 45.100 0.050 0.000 0.713 62 G HN 0.591 nan 8.290 nan 0.000 0.515 63 V N 0.121 120.075 119.914 0.066 0.000 2.548 63 V HA 0.175 4.294 4.120 -0.002 0.000 0.249 63 V C 1.536 177.668 176.094 0.064 0.000 1.055 63 V CA 2.171 64.517 62.300 0.077 0.000 1.065 63 V CB -0.487 31.389 31.823 0.087 0.000 0.681 63 V HN 0.878 nan 8.190 nan 0.000 0.462 64 I N -3.512 117.088 120.570 0.050 0.000 2.969 64 I HA 0.510 4.678 4.170 -0.002 0.000 0.307 64 I C -0.626 175.510 176.117 0.033 0.000 1.149 64 I CA -1.065 60.257 61.300 0.036 0.000 1.008 64 I CB 1.888 39.904 38.000 0.026 0.000 1.232 64 I HN -0.134 nan 8.210 nan 0.000 0.435 65 Q N 2.026 121.843 119.800 0.028 0.000 2.337 65 Q HA 0.200 4.539 4.340 -0.002 0.000 0.270 65 Q C 0.566 176.585 176.000 0.032 0.000 1.002 65 Q CA -0.182 55.638 55.803 0.028 0.000 0.888 65 Q CB 1.241 29.995 28.738 0.025 0.000 1.222 65 Q HN 0.752 nan 8.270 nan 0.000 0.400 66 S N 1.079 116.798 115.700 0.032 0.000 2.489 66 S HA -0.030 4.439 4.470 -0.002 0.000 0.228 66 S C 0.671 175.293 174.600 0.037 0.000 0.995 66 S CA 0.784 59.005 58.200 0.034 0.000 0.934 66 S CB 0.119 63.338 63.200 0.030 0.000 0.771 66 S HN 0.717 nan 8.310 nan 0.000 0.522 67 E N 0.580 120.802 120.200 0.036 0.000 2.222 67 E HA 0.620 4.968 4.350 -0.002 0.000 0.267 67 E C 0.321 176.951 176.600 0.049 0.000 0.963 67 E CA -0.593 55.829 56.400 0.038 0.000 0.837 67 E CB 0.374 30.091 29.700 0.028 0.000 1.183 67 E HN 0.632 nan 8.360 nan 0.000 0.403 68 G N -1.000 107.836 108.800 0.060 0.000 2.795 68 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.664 68 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.664 68 G C 0.142 175.133 174.900 0.153 0.000 1.381 68 G CA 0.491 45.641 45.100 0.084 0.000 0.853 68 G HN 1.712 nan 8.290 nan 0.000 0.545 69 Y N 0.295 120.596 120.300 0.001 0.000 2.607 69 Y HA 0.276 4.825 4.550 -0.002 0.000 0.276 69 Y C 2.804 178.727 175.900 0.040 0.000 1.117 69 Y CA 1.467 59.574 58.100 0.011 0.000 1.273 69 Y CB -0.265 38.190 38.460 -0.009 0.000 1.282 69 Y HN 0.721 nan 8.280 nan 0.000 0.514 70 R N 0.955 121.426 120.500 -0.047 0.000 2.159 70 R HA -0.251 4.088 4.340 -0.002 0.000 0.249 70 R C 1.768 177.996 176.300 -0.121 0.000 1.136 70 R CA 2.681 58.705 56.100 -0.127 0.000 0.951 70 R CB -0.219 30.053 30.300 -0.045 0.000 0.876 70 R HN 0.494 nan 8.270 nan 0.000 0.440 71 E N -0.683 119.477 120.200 -0.066 0.000 2.158 71 E HA -0.070 4.279 4.350 -0.002 0.000 0.191 71 E C 2.072 178.638 176.600 -0.058 0.000 0.982 71 E CA 1.009 57.378 56.400 -0.051 0.000 0.823 71 E CB 0.091 29.782 29.700 -0.016 0.000 0.766 71 E HN 0.312 nan 8.360 nan 0.000 0.468 72 S N 0.099 115.763 115.700 -0.060 0.000 2.383 72 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 72 S C 1.786 176.322 174.600 -0.106 0.000 1.026 72 S CA 0.717 58.895 58.200 -0.036 0.000 0.981 72 S CB -0.282 62.947 63.200 0.049 0.000 0.818 72 S HN 0.396 nan 8.310 nan 0.000 0.472 73 H N 1.429 120.243 119.070 -0.427 0.000 2.321 73 H HA -0.041 4.514 4.556 -0.002 0.000 0.300 73 H C 2.287 177.550 175.328 -0.108 0.000 1.087 73 H CA 1.566 57.353 56.048 -0.436 0.000 1.319 73 H CB -0.313 28.986 29.762 -0.772 0.000 1.379 73 H HN 0.391 nan 8.280 nan 0.000 0.501 74 A N 1.288 124.051 122.820 -0.095 0.000 1.883 74 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 74 A C 2.544 180.071 177.584 -0.095 0.000 1.186 74 A CA 1.598 53.558 52.037 -0.129 0.000 0.624 74 A CB -0.936 17.972 19.000 -0.154 0.000 0.822 74 A HN 0.434 nan 8.150 nan 0.000 0.444 75 L N -1.771 119.411 121.223 -0.067 0.000 2.046 75 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 75 L C 2.303 179.129 176.870 -0.073 0.000 1.077 75 L CA 2.338 57.148 54.840 -0.051 0.000 0.747 75 L CB -0.883 41.158 42.059 -0.030 0.000 0.896 75 L HN 0.519 nan 8.230 nan 0.000 0.432 76 Y N -0.575 119.599 120.300 -0.211 0.000 2.128 76 Y HA -0.306 4.243 4.550 -0.002 0.000 0.284 76 Y C 2.700 178.402 175.900 -0.329 0.000 1.154 76 Y CA 2.268 60.200 58.100 -0.279 0.000 1.149 76 Y CB -0.306 37.942 38.460 -0.352 0.000 0.976 76 Y HN 0.353 nan 8.280 nan 0.000 0.505 77 H N -0.823 118.154 119.070 -0.155 0.000 2.462 77 H HA 0.013 4.567 4.556 -0.002 0.000 0.292 77 H C 2.255 177.489 175.328 -0.157 0.000 1.049 77 H CA 1.036 56.976 56.048 -0.179 0.000 1.334 77 H CB -0.357 29.301 29.762 -0.173 0.000 1.404 77 H HN 0.518 nan 8.280 nan 0.000 0.544 78 A N 0.294 123.088 122.820 -0.044 0.000 1.929 78 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 78 A C 2.578 180.103 177.584 -0.097 0.000 1.176 78 A CA 1.705 53.723 52.037 -0.032 0.000 0.628 78 A CB -0.662 18.328 19.000 -0.017 0.000 0.816 78 A HN 0.317 nan 8.150 nan 0.000 0.444 79 T N 0.226 114.667 114.554 -0.188 0.000 2.708 79 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 79 T C 2.012 176.546 174.700 -0.276 0.000 1.037 79 T CA 1.599 63.552 62.100 -0.245 0.000 1.146 79 T CB -0.264 68.414 68.868 -0.318 0.000 0.865 79 T HN 0.273 nan 8.240 nan 0.000 0.435 80 M N 1.386 120.764 119.600 -0.371 0.000 2.080 80 M HA -0.084 4.394 4.480 -0.002 0.000 0.260 80 M C 2.251 178.462 176.300 -0.148 0.000 1.068 80 M CA 1.599 56.698 55.300 -0.335 0.000 1.109 80 M CB -1.094 31.302 32.600 -0.340 0.000 1.342 80 M HN 0.390 nan 8.290 nan 0.000 0.405 81 E N 0.084 120.281 120.200 -0.005 0.000 2.110 81 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 81 E C 2.065 178.707 176.600 0.070 0.000 0.988 81 E CA 1.264 57.751 56.400 0.144 0.000 0.804 81 E CB -0.144 29.622 29.700 0.110 0.000 0.745 81 E HN 0.511 nan 8.360 nan 0.000 0.458 82 A N 1.376 124.177 122.820 -0.033 0.000 1.930 82 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 82 A C 2.182 179.718 177.584 -0.080 0.000 1.175 82 A CA 0.849 52.842 52.037 -0.074 0.000 0.627 82 A CB -0.546 18.385 19.000 -0.115 0.000 0.815 82 A HN 0.136 nan 8.150 nan 0.000 0.443 83 L N -1.528 119.624 121.223 -0.119 0.000 2.362 83 L HA -0.174 4.164 4.340 -0.002 0.000 0.219 83 L C 2.343 179.149 176.870 -0.107 0.000 1.134 83 L CA 1.097 55.852 54.840 -0.141 0.000 0.807 83 L CB -0.546 41.385 42.059 -0.214 0.000 0.927 83 L HN 0.529 nan 8.230 nan 0.000 0.447 84 H N -0.832 118.212 119.070 -0.044 0.000 2.357 84 H HA -0.098 4.457 4.556 -0.002 0.000 0.301 84 H C 2.260 177.591 175.328 0.004 0.000 1.082 84 H CA 1.270 57.310 56.048 -0.014 0.000 1.342 84 H CB -0.030 29.730 29.762 -0.004 0.000 1.389 84 H HN 0.318 nan 8.280 nan 0.000 0.511 85 G N -0.422 108.457 108.800 0.131 0.000 2.443 85 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 85 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 85 G C 1.658 176.615 174.900 0.095 0.000 1.131 85 G CA 0.968 46.132 45.100 0.107 0.000 0.775 85 G HN 0.239 nan 8.290 nan 0.000 0.547 86 V N 1.294 121.234 119.914 0.044 0.000 2.346 86 V HA -0.093 4.025 4.120 -0.002 0.000 0.244 86 V C 3.188 179.304 176.094 0.037 0.000 1.037 86 V CA 2.319 64.640 62.300 0.035 0.000 1.029 86 V CB -0.425 31.387 31.823 -0.019 0.000 0.663 86 V HN 0.603 nan 8.190 nan 0.000 0.454 87 T N -2.736 111.827 114.554 0.016 0.000 3.054 87 T HA 0.026 4.375 4.350 -0.002 0.000 0.259 87 T C 0.967 175.698 174.700 0.051 0.000 1.092 87 T CA -0.057 62.051 62.100 0.014 0.000 1.121 87 T CB -0.198 68.652 68.868 -0.030 0.000 0.912 87 T HN 0.380 nan 8.240 nan 0.000 0.489 88 R N 1.176 121.727 120.500 0.085 0.000 3.127 88 R HA -0.120 4.219 4.340 -0.002 0.000 0.247 88 R C 1.151 177.505 176.300 0.091 0.000 0.896 88 R CA 0.336 56.496 56.100 0.100 0.000 0.624 88 R CB -1.831 28.522 30.300 0.088 0.000 1.154 88 R HN 0.841 nan 8.270 nan 0.000 0.474 89 G N -0.953 107.919 108.800 0.121 0.000 2.799 89 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.200 89 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.200 89 G C -0.574 174.374 174.900 0.080 0.000 1.206 89 G CA -0.129 45.029 45.100 0.097 0.000 0.827 89 G HN 0.262 nan 8.290 nan 0.000 0.511 90 E N 0.548 120.778 120.200 0.049 0.000 2.182 90 E HA 0.455 4.804 4.350 -0.002 0.000 0.258 90 E C -0.354 176.242 176.600 -0.006 0.000 0.879 90 E CA -0.654 55.760 56.400 0.024 0.000 0.754 90 E CB 1.467 31.179 29.700 0.020 0.000 1.162 90 E HN 0.402 nan 8.360 nan 0.000 0.419 91 M N 4.684 124.262 119.600 -0.038 0.000 3.709 91 M HA 0.173 4.652 4.480 -0.002 0.000 0.197 91 M C -1.209 175.060 176.300 -0.052 0.000 1.511 91 M CA 0.321 55.571 55.300 -0.083 0.000 1.688 91 M CB -0.484 32.025 32.600 -0.151 0.000 1.109 91 M HN 0.299 nan 8.290 nan 0.000 0.561 92 L N 0.762 121.965 121.223 -0.033 0.000 2.401 92 L HA 0.483 4.822 4.340 -0.002 0.000 0.266 92 L C -0.284 176.569 176.870 -0.028 0.000 0.991 92 L CA -0.659 54.167 54.840 -0.023 0.000 0.818 92 L CB 2.203 44.257 42.059 -0.009 0.000 1.321 92 L HN 0.424 nan 8.230 nan 0.000 0.413 93 L N 0.871 122.075 121.223 -0.032 0.000 3.468 93 L HA 0.379 4.718 4.340 -0.002 0.000 0.181 93 L C 2.161 179.012 176.870 -0.031 0.000 1.344 93 L CA 0.670 55.486 54.840 -0.039 0.000 1.236 93 L CB -0.708 41.317 42.059 -0.056 0.000 1.635 93 L HN 0.801 nan 8.230 nan 0.000 0.759 94 G N 0.444 109.224 108.800 -0.032 0.000 2.505 94 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.220 94 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.220 94 G C 1.696 176.589 174.900 -0.012 0.000 1.145 94 G CA 1.468 46.554 45.100 -0.023 0.000 0.761 94 G HN 0.494 nan 8.290 nan 0.000 0.571 95 S N -0.162 115.534 115.700 -0.006 0.000 2.500 95 S HA 0.125 4.594 4.470 -0.002 0.000 0.239 95 S C 1.684 176.283 174.600 -0.002 0.000 0.989 95 S CA 0.672 58.872 58.200 0.000 0.000 0.951 95 S CB -0.135 63.068 63.200 0.006 0.000 0.759 95 S HN 0.272 nan 8.310 nan 0.000 0.523 96 L N 0.912 122.131 121.223 -0.007 0.000 2.965 96 L HA 0.435 4.774 4.340 -0.002 0.000 0.254 96 L C 0.127 176.991 176.870 -0.011 0.000 1.220 96 L CA -0.414 54.422 54.840 -0.006 0.000 1.023 96 L CB 0.181 42.238 42.059 -0.004 0.000 1.355 96 L HN 0.224 nan 8.230 nan 0.000 0.545 97 L N 1.699 122.914 121.223 -0.013 0.000 3.634 97 L HA -0.248 4.091 4.340 -0.002 0.000 0.423 97 L C 0.369 177.224 176.870 -0.026 0.000 1.253 97 L CA 1.167 55.997 54.840 -0.017 0.000 0.885 97 L CB -1.003 41.048 42.059 -0.012 0.000 1.789 97 L HN 0.648 nan 8.230 nan 0.000 0.904 98 R N -1.915 118.565 120.500 -0.033 0.000 2.808 98 R HA 0.892 5.231 4.340 -0.002 0.000 0.272 98 R C -0.560 175.709 176.300 -0.052 0.000 0.995 98 R CA -0.321 55.750 56.100 -0.047 0.000 0.917 98 R CB 2.134 32.402 30.300 -0.053 0.000 1.217 98 R HN 0.087 nan 8.270 nan 0.000 0.471 99 T N 0.297 114.813 114.554 -0.064 0.000 2.883 99 T HA 0.608 4.956 4.350 -0.002 0.000 0.296 99 T C -1.167 173.488 174.700 -0.075 0.000 1.117 99 T CA -0.500 61.562 62.100 -0.064 0.000 1.006 99 T CB 1.796 70.631 68.868 -0.056 0.000 1.191 99 T HN 0.656 nan 8.240 nan 0.000 0.508 100 V N -0.146 119.726 119.914 -0.071 0.000 2.914 100 V HA 1.021 5.140 4.120 -0.002 0.000 0.314 100 V C 0.021 176.076 176.094 -0.065 0.000 1.084 100 V CA -0.754 61.501 62.300 -0.075 0.000 0.963 100 V CB 1.716 33.497 31.823 -0.069 0.000 1.025 100 V HN 1.154 nan 8.190 nan 0.000 0.432 101 G N 3.304 112.059 108.800 -0.075 0.000 2.814 101 G HA2 0.661 4.620 3.960 -0.002 0.000 0.300 101 G HA3 0.661 4.620 3.960 -0.002 0.000 0.300 101 G C -1.106 173.747 174.900 -0.079 0.000 1.406 101 G CA -0.517 44.543 45.100 -0.066 0.000 1.041 101 G HN 0.757 nan 8.290 nan 0.000 0.532 102 L N 1.501 122.703 121.223 -0.035 0.000 2.333 102 L HA 0.690 5.029 4.340 -0.002 0.000 0.269 102 L C 0.123 177.007 176.870 0.024 0.000 1.010 102 L CA -1.183 53.649 54.840 -0.014 0.000 0.818 102 L CB 2.533 44.615 42.059 0.037 0.000 1.306 102 L HN 0.318 nan 8.230 nan 0.000 0.430 103 R N 1.689 122.206 120.500 0.029 0.000 2.589 103 R HA 0.693 5.032 4.340 -0.002 0.000 0.293 103 R C -1.429 174.922 176.300 0.085 0.000 0.963 103 R CA -0.628 55.466 56.100 -0.010 0.000 0.905 103 R CB 2.193 32.520 30.300 0.046 0.000 1.144 103 R HN 0.475 nan 8.270 nan 0.000 0.459 104 F N -0.798 119.158 119.950 0.011 0.000 2.588 104 F HA 0.846 5.371 4.527 -0.002 0.000 0.310 104 F C -1.391 174.407 175.800 -0.004 0.000 1.082 104 F CA -1.397 56.599 58.000 -0.007 0.000 0.929 104 F CB 1.742 40.724 39.000 -0.029 0.000 1.254 104 F HN 0.541 nan 8.300 nan 0.000 0.455 105 A N 2.278 125.249 122.820 0.252 0.000 2.374 105 A HA 0.798 5.116 4.320 -0.002 0.000 0.305 105 A C -1.852 175.828 177.584 0.161 0.000 1.053 105 A CA -0.860 51.268 52.037 0.151 0.000 0.726 105 A CB 1.610 20.638 19.000 0.047 0.000 1.229 105 A HN 0.865 nan 8.150 nan 0.000 0.431 106 V N 3.105 123.114 119.914 0.159 0.000 2.407 106 V HA 0.515 4.633 4.120 -0.002 0.000 0.291 106 V C -0.871 175.278 176.094 0.093 0.000 1.018 106 V CA -0.421 61.946 62.300 0.113 0.000 0.842 106 V CB 1.156 33.051 31.823 0.120 0.000 0.996 106 V HN 0.792 nan 8.190 nan 0.000 0.426 107 L N 5.616 126.885 121.223 0.076 0.000 2.356 107 L HA 0.695 5.033 4.340 -0.002 0.000 0.277 107 L C -0.338 176.658 176.870 0.210 0.000 0.996 107 L CA -0.291 54.605 54.840 0.094 0.000 0.822 107 L CB 1.576 43.595 42.059 -0.067 0.000 1.256 107 L HN 0.717 nan 8.230 nan 0.000 0.413 108 R N 3.638 124.330 120.500 0.320 0.000 2.480 108 R HA 0.850 5.189 4.340 -0.002 0.000 0.306 108 R C -0.785 175.799 176.300 0.474 0.000 0.958 108 R CA -0.089 56.221 56.100 0.349 0.000 0.861 108 R CB 1.588 32.013 30.300 0.209 0.000 1.171 108 R HN 0.893 nan 8.270 nan 0.000 0.445 109 G N 1.907 110.972 108.800 0.441 0.000 2.315 109 G HA2 0.006 3.965 3.960 -0.002 0.000 0.294 109 G HA3 0.006 3.965 3.960 -0.002 0.000 0.294 109 G C -1.920 173.083 174.900 0.172 0.000 1.300 109 G CA -0.855 44.289 45.100 0.074 0.000 0.843 109 G HN 0.493 nan 8.290 nan 0.000 0.527 110 N N 1.296 119.950 118.700 -0.078 0.000 2.462 110 N HA 0.428 5.167 4.740 -0.002 0.000 0.242 110 N C -1.450 174.138 175.510 0.130 0.000 1.010 110 N CA -2.113 51.030 53.050 0.155 0.000 0.939 110 N CB 1.988 40.541 38.487 0.111 0.000 1.127 110 N HN 0.206 nan 8.380 nan 0.000 0.509 111 P HA 0.064 nan 4.420 nan 0.000 0.255 111 P C -0.614 176.579 177.300 -0.178 0.000 1.248 111 P CA 0.324 63.466 63.100 0.071 0.000 0.807 111 P CB 0.151 31.791 31.700 -0.100 0.000 1.150 112 Y N 0.102 120.413 120.300 0.019 0.000 2.568 112 Y HA 0.278 4.827 4.550 -0.002 0.000 0.327 112 Y C 2.015 177.947 175.900 0.055 0.000 1.163 112 Y CA -0.719 57.389 58.100 0.013 0.000 1.219 112 Y CB 0.706 39.140 38.460 -0.043 0.000 1.308 112 Y HN -0.245 nan 8.280 nan 0.000 0.503 113 E N -0.186 120.110 120.200 0.161 0.000 2.208 113 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 113 E C 0.240 176.872 176.600 0.053 0.000 0.988 113 E CA 0.689 57.096 56.400 0.013 0.000 0.828 113 E CB 0.166 29.809 29.700 -0.094 0.000 0.763 113 E HN 0.294 nan 8.360 nan 0.000 0.478 114 S N -0.074 115.684 115.700 0.097 0.000 2.513 114 S HA 0.222 4.691 4.470 -0.002 0.000 0.276 114 S C 0.894 175.542 174.600 0.081 0.000 1.254 114 S CA 0.313 58.551 58.200 0.063 0.000 1.053 114 S CB 1.249 64.472 63.200 0.039 0.000 0.958 114 S HN 0.303 nan 8.310 nan 0.000 0.491 115 E N 3.391 123.624 120.200 0.055 0.000 2.358 115 E HA 0.140 4.489 4.350 -0.002 0.000 0.195 115 E C 1.881 178.514 176.600 0.056 0.000 1.010 115 E CA 1.108 57.542 56.400 0.057 0.000 0.856 115 E CB -0.720 29.000 29.700 0.033 0.000 0.795 115 E HN 0.952 nan 8.360 nan 0.000 0.504 116 A N 0.784 123.629 122.820 0.041 0.000 2.168 116 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 116 A C 1.871 179.482 177.584 0.044 0.000 1.152 116 A CA 1.124 53.178 52.037 0.030 0.000 0.716 116 A CB 0.005 19.012 19.000 0.011 0.000 0.794 116 A HN 0.343 nan 8.150 nan 0.000 0.465 117 E N -0.355 119.891 120.200 0.077 0.000 2.358 117 E HA 0.181 4.530 4.350 -0.002 0.000 0.195 117 E C 1.438 178.200 176.600 0.270 0.000 1.010 117 E CA 0.630 57.118 56.400 0.147 0.000 0.856 117 E CB -0.574 29.162 29.700 0.060 0.000 0.795 117 E HN 0.659 nan 8.360 nan 0.000 0.504 118 G N 1.737 110.648 108.800 0.186 0.000 2.641 118 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.254 118 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.254 118 G C -0.559 174.504 174.900 0.272 0.000 1.315 118 G CA -0.020 45.173 45.100 0.156 0.000 0.907 118 G HN 0.196 nan 8.290 nan 0.000 0.572 119 D N -0.249 120.252 120.400 0.168 0.000 2.302 119 D HA 0.592 5.231 4.640 -0.002 0.000 0.248 119 D C -0.139 176.288 176.300 0.212 0.000 1.094 119 D CA 0.392 54.524 54.000 0.219 0.000 0.897 119 D CB 0.586 41.453 40.800 0.112 0.000 1.200 119 D HN 0.447 nan 8.370 nan 0.000 0.429 120 W N 1.308 122.715 121.300 0.179 0.000 2.882 120 W HA 0.605 5.264 4.660 -0.002 0.000 0.345 120 W C -0.509 176.116 176.519 0.177 0.000 1.125 120 W CA -0.850 56.613 57.345 0.196 0.000 1.167 120 W CB 1.140 30.759 29.460 0.265 0.000 1.431 120 W HN 0.115 nan 8.180 nan 0.000 0.543 121 I N 1.883 122.662 120.570 0.347 0.000 2.608 121 I HA 0.794 4.963 4.170 -0.002 0.000 0.295 121 I C -1.012 175.226 176.117 0.202 0.000 1.049 121 I CA -0.833 60.605 61.300 0.229 0.000 1.063 121 I CB 1.397 39.466 38.000 0.115 0.000 1.248 121 I HN 0.482 nan 8.210 nan 0.000 0.424 122 A N 6.831 129.738 122.820 0.146 0.000 2.343 122 A HA 0.759 5.078 4.320 -0.002 0.000 0.316 122 A C -1.522 176.087 177.584 0.042 0.000 1.104 122 A CA -0.486 51.603 52.037 0.088 0.000 0.768 122 A CB 1.634 20.667 19.000 0.054 0.000 1.213 122 A HN 0.438 nan 8.150 nan 0.000 0.456 123 V N 2.355 122.274 119.914 0.010 0.000 2.378 123 V HA 0.515 4.634 4.120 -0.002 0.000 0.288 123 V C 0.008 176.069 176.094 -0.054 0.000 1.016 123 V CA -0.293 61.995 62.300 -0.019 0.000 0.840 123 V CB 1.397 33.184 31.823 -0.060 0.000 0.994 123 V HN 0.871 nan 8.190 nan 0.000 0.431 124 S N 6.149 121.827 115.700 -0.037 0.000 2.482 124 S HA 0.804 5.273 4.470 -0.002 0.000 0.303 124 S C -0.622 173.941 174.600 -0.061 0.000 1.091 124 S CA -0.559 57.573 58.200 -0.114 0.000 1.057 124 S CB 1.377 64.528 63.200 -0.081 0.000 1.031 124 S HN 0.519 nan 8.310 nan 0.000 0.485 125 L N 3.345 124.460 121.223 -0.179 0.000 2.386 125 L HA 0.673 5.012 4.340 -0.002 0.000 0.271 125 L C -1.299 175.572 176.870 0.002 0.000 0.993 125 L CA -0.932 53.879 54.840 -0.047 0.000 0.819 125 L CB 1.517 43.533 42.059 -0.073 0.000 1.294 125 L HN 0.702 nan 8.230 nan 0.000 0.414 126 Y N 1.538 121.852 120.300 0.024 0.000 2.482 126 Y HA 0.783 5.331 4.550 -0.002 0.000 0.334 126 Y C -0.280 175.676 175.900 0.093 0.000 1.091 126 Y CA -0.171 58.008 58.100 0.132 0.000 1.027 126 Y CB 2.173 40.762 38.460 0.216 0.000 1.306 126 Y HN 0.701 nan 8.280 nan 0.000 0.446 127 G N 1.993 110.254 108.800 -0.898 0.000 2.512 127 G HA2 0.431 4.390 3.960 -0.002 0.000 0.181 127 G HA3 0.431 4.390 3.960 -0.002 0.000 0.181 127 G C -1.094 173.519 174.900 -0.478 0.000 1.173 127 G CA -0.157 44.524 45.100 -0.699 0.000 0.988 127 G HN 1.090 nan 8.290 nan 0.000 0.485 128 T N -1.788 112.618 114.554 -0.247 0.000 2.916 128 T HA 0.790 5.139 4.350 -0.002 0.000 0.292 128 T C -0.847 173.771 174.700 -0.138 0.000 1.055 128 T CA -0.592 61.413 62.100 -0.158 0.000 1.009 128 T CB 2.218 71.010 68.868 -0.126 0.000 1.118 128 T HN 1.251 nan 8.240 nan 0.000 0.497 129 I N 0.442 120.907 120.570 -0.176 0.000 2.619 129 I HA 0.717 4.886 4.170 -0.002 0.000 0.292 129 I C -0.121 175.827 176.117 -0.282 0.000 1.100 129 I CA -0.136 61.049 61.300 -0.190 0.000 1.043 129 I CB 1.525 39.431 38.000 -0.157 0.000 1.239 129 I HN 1.201 nan 8.210 nan 0.000 0.420 130 G N 4.162 112.849 108.800 -0.190 0.000 2.348 130 G HA2 0.579 4.538 3.960 -0.002 0.000 0.296 130 G HA3 0.579 4.538 3.960 -0.002 0.000 0.296 130 G C -1.443 173.398 174.900 -0.099 0.000 1.258 130 G CA -0.140 44.857 45.100 -0.172 0.000 0.868 130 G HN 0.879 nan 8.290 nan 0.000 0.488 131 A N -0.122 122.654 122.820 -0.073 0.000 2.366 131 A HA 0.633 4.952 4.320 -0.002 0.000 0.250 131 A C -1.148 176.409 177.584 -0.045 0.000 1.099 131 A CA -0.278 51.730 52.037 -0.048 0.000 0.794 131 A CB 0.012 18.992 19.000 -0.034 0.000 1.056 131 A HN 0.325 nan 8.150 nan 0.000 0.499 132 P HA 0.036 nan 4.420 nan 0.000 0.234 132 P C -0.240 177.043 177.300 -0.028 0.000 1.167 132 P CA 0.809 63.890 63.100 -0.031 0.000 0.763 132 P CB -0.023 31.662 31.700 -0.025 0.000 0.835 133 I N 0.122 120.677 120.570 -0.026 0.000 2.342 133 I HA 0.110 4.278 4.170 -0.002 0.000 0.291 133 I C 1.024 177.127 176.117 -0.025 0.000 1.010 133 I CA -1.036 60.251 61.300 -0.022 0.000 1.308 133 I CB 0.790 38.780 38.000 -0.017 0.000 1.400 133 I HN -0.188 nan 8.210 nan 0.000 0.488 134 K N 4.414 124.801 120.400 -0.022 0.000 2.524 134 K HA 0.053 4.372 4.320 -0.002 0.000 0.279 134 K C 1.000 177.589 176.600 -0.018 0.000 0.993 134 K CA 1.314 57.588 56.287 -0.022 0.000 1.030 134 K CB 0.421 32.910 32.500 -0.017 0.000 0.891 134 K HN 0.972 nan 8.250 nan 0.000 0.488 135 G N 3.252 112.040 108.800 -0.019 0.000 2.420 135 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.221 135 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.221 135 G C 0.194 175.087 174.900 -0.013 0.000 1.117 135 G CA 0.017 45.110 45.100 -0.012 0.000 0.657 135 G HN 0.548 nan 8.290 nan 0.000 0.512 136 L N 2.971 124.183 121.223 -0.019 0.000 2.395 136 L HA 0.509 4.847 4.340 -0.002 0.000 0.268 136 L C 0.628 177.471 176.870 -0.045 0.000 1.223 136 L CA 0.320 55.147 54.840 -0.021 0.000 1.093 136 L CB -0.332 41.715 42.059 -0.020 0.000 1.349 136 L HN 0.657 nan 8.230 nan 0.000 0.427 137 E N 1.115 121.289 120.200 -0.043 0.000 2.422 137 E HA 0.431 4.780 4.350 -0.002 0.000 0.280 137 E C -1.573 175.008 176.600 -0.032 0.000 1.091 137 E CA -0.904 55.432 56.400 -0.107 0.000 0.849 137 E CB 1.671 31.304 29.700 -0.111 0.000 1.353 137 E HN 0.388 nan 8.360 nan 0.000 0.449 138 H N -1.398 117.666 119.070 -0.009 0.000 2.941 138 H HA 0.559 5.114 4.556 -0.001 0.000 0.344 138 H C -0.835 174.488 175.328 -0.009 0.000 1.235 138 H CA -0.966 55.082 56.048 -0.000 0.000 1.149 138 H CB 0.583 30.352 29.762 0.011 0.000 1.885 138 H HN 0.504 nan 8.280 nan 0.000 0.558 139 E N -0.309 120.067 120.200 0.293 0.000 2.392 139 E HA 0.382 4.731 4.350 -0.002 0.000 0.256 139 E C -0.490 176.276 176.600 0.278 0.000 1.145 139 E CA -0.137 56.374 56.400 0.184 0.000 0.929 139 E CB 0.837 30.671 29.700 0.223 0.000 0.998 139 E HN 0.562 nan 8.360 nan 0.000 0.442 140 T N 0.991 115.636 114.554 0.151 0.000 2.916 140 T HA 0.550 4.899 4.350 -0.002 0.000 0.305 140 T C -2.018 172.864 174.700 0.304 0.000 1.119 140 T CA -0.590 61.629 62.100 0.198 0.000 1.008 140 T CB 0.557 69.477 68.868 0.087 0.000 1.129 140 T HN 0.351 nan 8.240 nan 0.000 0.480 141 F N 1.537 121.564 119.950 0.128 0.000 2.613 141 F HA 0.770 5.296 4.527 -0.001 0.000 0.310 141 F C -0.440 175.420 175.800 0.099 0.000 1.085 141 F CA -0.079 58.013 58.000 0.153 0.000 0.945 141 F CB 2.272 41.371 39.000 0.165 0.000 1.298 141 F HN 0.837 nan 8.300 nan 0.000 0.455 142 G N 2.773 111.168 108.800 -0.676 0.000 2.750 142 G HA2 0.553 4.512 3.960 -0.002 0.000 0.298 142 G HA3 0.553 4.512 3.960 -0.002 0.000 0.298 142 G C -2.693 171.898 174.900 -0.515 0.000 1.412 142 G CA -0.652 44.210 45.100 -0.397 0.000 1.078 142 G HN 0.669 nan 8.290 nan 0.000 0.573 143 V N 0.946 120.691 119.914 -0.281 0.000 2.525 143 V HA 0.855 4.974 4.120 -0.002 0.000 0.299 143 V C 0.488 176.555 176.094 -0.045 0.000 1.034 143 V CA -0.250 61.948 62.300 -0.171 0.000 0.863 143 V CB 1.830 33.599 31.823 -0.090 0.000 0.999 143 V HN 1.181 nan 8.190 nan 0.000 0.423 144 G N 4.742 113.525 108.800 -0.029 0.000 2.530 144 G HA2 0.806 4.765 3.960 -0.002 0.000 0.316 144 G HA3 0.806 4.765 3.960 -0.002 0.000 0.316 144 G C -1.124 173.811 174.900 0.059 0.000 1.298 144 G CA -0.489 44.623 45.100 0.021 0.000 0.948 144 G HN 0.583 nan 8.290 nan 0.000 0.486 145 I N 1.889 122.529 120.570 0.116 0.000 2.509 145 I HA 0.441 4.609 4.170 -0.002 0.000 0.293 145 I C -0.761 175.522 176.117 0.275 0.000 1.020 145 I CA -0.946 60.476 61.300 0.203 0.000 1.088 145 I CB 2.611 40.743 38.000 0.221 0.000 1.267 145 I HN 0.380 nan 8.210 nan 0.000 0.430 146 N N 3.086 121.965 118.700 0.299 0.000 2.610 146 N HA 0.326 5.065 4.740 -0.002 0.000 0.264 146 N C -1.140 174.350 175.510 -0.034 0.000 1.348 146 N CA -0.645 52.492 53.050 0.146 0.000 0.819 146 N CB 1.599 40.057 38.487 -0.048 0.000 1.521 146 N HN 0.543 nan 8.380 nan 0.000 0.497 147 H N 1.046 119.767 119.070 -0.581 0.000 2.551 147 H HA 0.611 5.165 4.556 -0.002 0.000 0.358 147 H C -0.252 174.802 175.328 -0.457 0.000 1.151 147 H CA -0.226 55.145 56.048 -1.127 0.000 1.374 147 H CB 1.456 30.379 29.762 -1.399 0.000 1.473 147 H HN 0.560 nan 8.280 nan 0.000 0.574 148 I N 0.000 120.368 120.570 -0.336 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 148 I CA 0.000 61.191 61.300 -0.181 0.000 1.566 148 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494