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 2vl3_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGCSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE CSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.530 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 P HA 0.217 nan 4.420 nan 0.000 0.262 2 P C 0.264 177.498 177.300 -0.110 0.000 1.182 2 P CA 0.093 63.134 63.100 -0.097 0.000 0.761 2 P CB 0.388 32.047 31.700 -0.069 0.000 0.795 3 I N 3.010 123.488 120.570 -0.153 0.000 2.813 3 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 3 I C 0.593 176.648 176.117 -0.103 0.000 1.196 3 I CA 0.369 61.578 61.300 -0.153 0.000 1.421 3 I CB 0.196 38.059 38.000 -0.228 0.000 1.365 3 I HN 0.434 nan 8.210 nan 0.000 0.591 4 K N 5.187 125.542 120.400 -0.075 0.000 2.536 4 K HA 0.451 4.771 4.320 -0.000 0.000 0.269 4 K C -1.342 175.241 176.600 -0.028 0.000 0.965 4 K CA -0.989 55.272 56.287 -0.044 0.000 0.860 4 K CB 1.418 33.896 32.500 -0.036 0.000 1.423 4 K HN 0.274 nan 8.250 nan 0.000 0.438 5 V N 1.751 121.660 119.914 -0.009 0.000 2.726 5 V HA 0.068 4.188 4.120 -0.000 0.000 0.304 5 V C 1.484 177.577 176.094 -0.003 0.000 1.115 5 V CA 2.167 64.469 62.300 0.003 0.000 1.264 5 V CB -0.082 31.749 31.823 0.013 0.000 0.867 5 V HN 1.152 nan 8.190 nan 0.000 0.498 6 G N 3.569 112.369 108.800 0.000 0.000 2.232 6 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 6 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 6 G C -0.052 174.841 174.900 -0.011 0.000 0.996 6 G CA 0.038 45.136 45.100 -0.003 0.000 0.626 6 G HN 0.675 nan 8.290 nan 0.000 0.509 7 D N 1.444 121.831 120.400 -0.023 0.000 2.362 7 D HA 0.601 5.241 4.640 -0.000 0.000 0.242 7 D C 0.919 177.200 176.300 -0.032 0.000 1.132 7 D CA 0.753 54.731 54.000 -0.037 0.000 0.907 7 D CB 1.246 42.010 40.800 -0.061 0.000 1.195 7 D HN 0.706 nan 8.370 nan 0.000 0.429 8 A N 1.497 124.296 122.820 -0.035 0.000 2.332 8 A HA 0.320 4.640 4.320 -0.000 0.000 0.258 8 A C 0.120 177.675 177.584 -0.048 0.000 1.087 8 A CA -0.359 51.660 52.037 -0.029 0.000 0.802 8 A CB 0.266 19.252 19.000 -0.023 0.000 1.042 8 A HN 0.475 nan 8.150 nan 0.000 0.489 9 I N 1.562 122.109 120.570 -0.038 0.000 2.519 9 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 9 I C -1.869 174.234 176.117 -0.023 0.000 1.047 9 I CA -1.862 59.421 61.300 -0.029 0.000 1.381 9 I CB 0.964 38.928 38.000 -0.059 0.000 1.417 9 I HN 0.401 nan 8.210 nan 0.000 0.540 10 P HA 0.160 nan 4.420 nan 0.000 0.268 10 P C -0.917 176.393 177.300 0.017 0.000 1.204 10 P CA -0.351 62.728 63.100 -0.034 0.000 0.768 10 P CB 0.549 32.194 31.700 -0.091 0.000 0.842 11 A N 3.590 126.408 122.820 -0.003 0.000 3.074 11 A HA 0.203 4.523 4.320 -0.000 0.000 0.251 11 A C 0.408 177.989 177.584 -0.005 0.000 1.695 11 A CA -0.227 51.810 52.037 0.001 0.000 1.343 11 A CB -0.994 18.002 19.000 -0.006 0.000 1.078 11 A HN 0.466 nan 8.150 nan 0.000 0.644 12 V N 0.464 120.386 119.914 0.014 0.000 2.686 12 V HA 0.212 4.332 4.120 -0.000 0.000 0.295 12 V C 0.154 176.220 176.094 -0.046 0.000 1.057 12 V CA -0.497 61.804 62.300 0.001 0.000 1.012 12 V CB 1.311 33.170 31.823 0.060 0.000 1.006 12 V HN 0.687 nan 8.190 nan 0.000 0.477 13 E N 4.166 124.309 120.200 -0.095 0.000 2.174 13 E HA 0.481 4.830 4.350 -0.000 0.000 0.282 13 E C -0.593 175.814 176.600 -0.322 0.000 0.992 13 E CA -0.230 56.056 56.400 -0.190 0.000 0.803 13 E CB 1.881 31.462 29.700 -0.198 0.000 1.090 13 E HN 0.674 nan 8.360 nan 0.000 0.396 14 V N 0.119 119.800 119.914 -0.389 0.000 3.139 14 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 14 V C -0.809 174.864 176.094 -0.702 0.000 1.260 14 V CA -0.852 61.174 62.300 -0.457 0.000 1.064 14 V CB 1.124 32.840 31.823 -0.179 0.000 1.160 14 V HN 0.433 nan 8.190 nan 0.000 0.470 15 F N -0.526 119.389 119.950 -0.060 0.000 2.593 15 F HA 0.794 5.321 4.527 -0.000 0.000 0.320 15 F C -0.079 175.677 175.800 -0.073 0.000 1.060 15 F CA -0.485 57.470 58.000 -0.075 0.000 0.940 15 F CB 1.956 40.891 39.000 -0.109 0.000 1.268 15 F HN 0.736 nan 8.300 nan 0.000 0.475 16 E N 0.204 120.479 120.200 0.125 0.000 2.265 16 E HA 0.473 4.823 4.350 -0.000 0.000 0.262 16 E C 0.478 177.099 176.600 0.036 0.000 0.889 16 E CA 0.168 56.598 56.400 0.051 0.000 0.789 16 E CB 1.458 31.166 29.700 0.013 0.000 1.221 16 E HN 0.819 nan 8.360 nan 0.000 0.414 17 G N 4.495 113.312 108.800 0.027 0.000 2.779 17 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.230 17 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.230 17 G C 0.028 174.924 174.900 -0.007 0.000 1.243 17 G CA 0.918 46.037 45.100 0.032 0.000 0.769 17 G HN 0.671 nan 8.290 nan 0.000 0.516 18 E N -0.585 119.568 120.200 -0.079 0.000 2.407 18 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 18 E C -2.662 173.766 176.600 -0.286 0.000 1.012 18 E CA -1.508 54.732 56.400 -0.268 0.000 0.800 18 E CB 1.522 31.202 29.700 -0.033 0.000 1.276 18 E HN 0.036 nan 8.360 nan 0.000 0.452 19 P HA -0.104 nan 4.420 nan 0.000 0.216 19 P C 1.397 178.675 177.300 -0.037 0.000 1.150 19 P CA 2.042 64.852 63.100 -0.484 0.000 0.837 19 P CB -0.043 31.295 31.700 -0.603 0.000 0.786 20 G N -0.610 108.176 108.800 -0.024 0.000 2.499 20 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.221 20 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.221 20 G C 0.745 175.697 174.900 0.087 0.000 1.109 20 G CA 0.544 45.676 45.100 0.052 0.000 0.749 20 G HN 0.285 nan 8.290 nan 0.000 0.568 21 N N 1.264 120.023 118.700 0.099 0.000 2.558 21 N HA 0.245 4.985 4.740 -0.000 0.000 0.233 21 N C -0.442 175.134 175.510 0.110 0.000 1.038 21 N CA 0.125 53.226 53.050 0.085 0.000 0.934 21 N CB 1.118 39.637 38.487 0.054 0.000 1.175 21 N HN 0.299 nan 8.380 nan 0.000 0.512 22 K N 0.857 121.283 120.400 0.042 0.000 2.172 22 K HA 0.504 4.824 4.320 -0.000 0.000 0.276 22 K C -0.453 176.091 176.600 -0.093 0.000 1.013 22 K CA -0.614 55.621 56.287 -0.087 0.000 0.913 22 K CB 1.868 34.306 32.500 -0.103 0.000 1.055 22 K HN 0.055 nan 8.250 nan 0.000 0.461 23 V N 2.799 122.622 119.914 -0.151 0.000 2.638 23 V HA 0.153 4.273 4.120 -0.000 0.000 0.306 23 V C -0.440 175.587 176.094 -0.112 0.000 1.052 23 V CA -1.073 61.169 62.300 -0.097 0.000 0.885 23 V CB 1.847 33.630 31.823 -0.067 0.000 0.999 23 V HN 0.757 nan 8.190 nan 0.000 0.424 24 N N 4.039 122.700 118.700 -0.065 0.000 2.444 24 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 24 N C 0.877 176.385 175.510 -0.004 0.000 1.069 24 N CA -0.303 52.719 53.050 -0.047 0.000 0.965 24 N CB 1.730 40.198 38.487 -0.031 0.000 1.092 24 N HN 0.752 nan 8.380 nan 0.000 0.476 25 L N 3.310 124.530 121.223 -0.005 0.000 2.083 25 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 25 L C 1.951 178.869 176.870 0.080 0.000 1.083 25 L CA 1.502 56.357 54.840 0.026 0.000 0.752 25 L CB -0.279 41.767 42.059 -0.022 0.000 0.899 25 L HN 0.680 nan 8.230 nan 0.000 0.433 26 A N -0.751 122.098 122.820 0.050 0.000 1.897 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 26 A C 2.093 179.736 177.584 0.098 0.000 1.181 26 A CA 1.370 53.445 52.037 0.064 0.000 0.620 26 A CB -0.404 18.614 19.000 0.030 0.000 0.821 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 E N -0.729 119.509 120.200 0.064 0.000 2.153 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 27 E C 1.853 178.491 176.600 0.062 0.000 0.988 27 E CA 1.158 57.587 56.400 0.048 0.000 0.811 27 E CB -0.139 29.572 29.700 0.019 0.000 0.746 27 E HN 0.515 nan 8.360 nan 0.000 0.466 28 L N -0.622 120.661 121.223 0.100 0.000 2.109 28 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 28 L C 1.451 178.337 176.870 0.027 0.000 1.086 28 L CA 1.613 56.493 54.840 0.067 0.000 0.760 28 L CB -0.142 41.979 42.059 0.103 0.000 0.910 28 L HN 0.095 nan 8.230 nan 0.000 0.437 29 F N -0.323 119.615 119.950 -0.019 0.000 2.765 29 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 29 F C 1.167 176.966 175.800 -0.001 0.000 1.111 29 F CA -0.196 57.799 58.000 -0.008 0.000 1.359 29 F CB -0.058 38.943 39.000 0.001 0.000 1.097 29 F HN -0.104 nan 8.300 nan 0.000 0.577 30 K N 0.696 121.179 120.400 0.138 0.000 2.436 30 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 30 K C 1.182 177.810 176.600 0.046 0.000 1.044 30 K CA 0.921 57.258 56.287 0.082 0.000 1.028 30 K CB 0.110 32.642 32.500 0.054 0.000 0.919 30 K HN 0.372 nan 8.250 nan 0.000 0.474 31 G N 3.187 112.015 108.800 0.047 0.000 2.155 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 31 G C -0.346 174.566 174.900 0.020 0.000 0.983 31 G CA 0.641 45.758 45.100 0.028 0.000 0.676 31 G HN 0.594 nan 8.290 nan 0.000 0.528 32 K N -0.648 119.769 120.400 0.029 0.000 2.350 32 K HA 0.597 4.917 4.320 -0.000 0.000 0.241 32 K C -0.154 176.469 176.600 0.037 0.000 0.994 32 K CA -0.979 55.310 56.287 0.005 0.000 0.839 32 K CB 1.819 34.282 32.500 -0.062 0.000 1.244 32 K HN 0.062 nan 8.250 nan 0.000 0.443 33 K N 0.605 121.017 120.400 0.020 0.000 2.227 33 K HA 0.406 4.726 4.320 -0.000 0.000 0.280 33 K C -0.661 175.955 176.600 0.028 0.000 1.041 33 K CA -0.335 55.980 56.287 0.048 0.000 0.905 33 K CB 1.080 33.602 32.500 0.037 0.000 1.068 33 K HN 0.784 nan 8.250 nan 0.000 0.470 34 G N 1.320 110.184 108.800 0.107 0.000 2.694 34 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 34 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 34 G C -1.657 173.397 174.900 0.256 0.000 1.386 34 G CA -0.554 44.596 45.100 0.084 0.000 0.872 34 G HN 0.428 nan 8.290 nan 0.000 0.475 35 V N 0.435 120.500 119.914 0.252 0.000 2.588 35 V HA 0.606 4.725 4.120 -0.000 0.000 0.304 35 V C -0.965 175.320 176.094 0.319 0.000 1.042 35 V CA -0.696 61.776 62.300 0.287 0.000 0.877 35 V CB 1.552 33.536 31.823 0.267 0.000 0.996 35 V HN 0.693 nan 8.190 nan 0.000 0.425 36 L N 6.930 128.309 121.223 0.261 0.000 2.356 36 L HA 0.817 5.157 4.340 -0.000 0.000 0.277 36 L C -0.840 176.012 176.870 -0.030 0.000 0.996 36 L CA -0.129 54.761 54.840 0.083 0.000 0.822 36 L CB 1.310 43.344 42.059 -0.041 0.000 1.256 36 L HN 0.594 nan 8.230 nan 0.000 0.413 37 F N 2.329 121.982 119.950 -0.494 0.000 2.611 37 F HA 1.019 5.546 4.527 -0.000 0.000 0.324 37 F C 0.014 175.248 175.800 -0.943 0.000 1.061 37 F CA -0.947 56.585 58.000 -0.779 0.000 0.954 37 F CB 1.560 40.039 39.000 -0.867 0.000 1.301 37 F HN 0.608 nan 8.300 nan 0.000 0.482 38 G N 0.472 108.584 108.800 -1.146 0.000 2.591 38 G HA2 0.648 4.608 3.960 -0.000 0.000 0.306 38 G HA3 0.648 4.608 3.960 -0.000 0.000 0.306 38 G C -1.776 172.998 174.900 -0.211 0.000 1.334 38 G CA -0.767 43.855 45.100 -0.797 0.000 0.981 38 G HN 1.419 nan 8.290 nan 0.000 0.491 39 V N 0.177 120.046 119.914 -0.076 0.000 2.962 39 V HA 0.724 4.844 4.120 -0.000 0.000 0.313 39 V C -2.234 173.832 176.094 -0.047 0.000 1.099 39 V CA -2.329 60.009 62.300 0.063 0.000 0.971 39 V CB 2.372 34.300 31.823 0.175 0.000 1.028 39 V HN 0.417 nan 8.190 nan 0.000 0.430 40 P HA 0.167 nan 4.420 nan 0.000 0.216 40 P C 0.622 177.648 177.300 -0.457 0.000 1.150 40 P CA 1.932 64.888 63.100 -0.241 0.000 0.837 40 P CB 0.040 31.639 31.700 -0.168 0.000 0.786 41 G N -2.336 106.245 108.800 -0.366 0.000 2.655 41 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 41 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 41 G C -1.466 173.056 174.900 -0.630 0.000 1.485 41 G CA -0.140 44.698 45.100 -0.436 0.000 0.869 41 G HN 0.142 nan 8.290 nan 0.000 0.540 42 A N 0.495 122.808 122.820 -0.846 0.000 2.445 42 A HA 0.650 4.970 4.320 -0.000 0.000 0.242 42 A C 0.773 177.748 177.584 -1.016 0.000 1.075 42 A CA 0.504 51.473 52.037 -1.780 0.000 0.777 42 A CB -0.380 17.905 19.000 -1.193 0.000 1.013 42 A HN 1.707 nan 8.150 nan 0.000 0.493 43 F N -0.921 118.303 119.950 -1.209 0.000 2.871 43 F HA -0.244 4.283 4.527 -0.000 0.000 0.326 43 F C 1.414 177.183 175.800 -0.051 0.000 0.675 43 F CA 1.388 59.242 58.000 -0.245 0.000 1.188 43 F CB -2.540 36.393 39.000 -0.112 0.000 1.567 43 F HN 0.864 nan 8.300 nan 0.000 0.325 44 T N -2.305 112.267 114.554 0.030 0.000 2.913 44 T HA 0.409 4.759 4.350 -0.000 0.000 0.297 44 T C -1.219 173.589 174.700 0.179 0.000 1.029 44 T CA -1.310 60.872 62.100 0.138 0.000 1.104 44 T CB 1.933 70.888 68.868 0.145 0.000 0.964 44 T HN -0.206 nan 8.240 nan 0.000 0.532 45 P HA -0.028 nan 4.420 nan 0.000 0.216 45 P C 1.805 179.201 177.300 0.160 0.000 1.153 45 P CA 1.389 64.587 63.100 0.163 0.000 0.858 45 P CB -0.353 31.420 31.700 0.121 0.000 0.789 46 G N -0.895 107.993 108.800 0.148 0.000 2.404 46 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 46 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 46 G C 1.477 176.489 174.900 0.187 0.000 1.174 46 G CA 1.004 46.187 45.100 0.138 0.000 0.780 46 G HN 0.261 nan 8.290 nan 0.000 0.537 47 C N 1.089 120.529 119.300 0.232 0.000 2.464 47 C HA 0.148 4.608 4.460 -0.000 0.000 0.278 47 C C 3.078 178.332 174.990 0.440 0.000 1.375 47 C CA 1.086 60.316 59.018 0.353 0.000 1.761 47 C CB -0.481 27.428 27.740 0.283 0.000 1.944 47 C HN 0.531 nan 8.230 nan 0.000 0.509 48 S N -0.505 115.439 115.700 0.407 0.000 2.540 48 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 48 S C 1.230 175.934 174.600 0.174 0.000 1.008 48 S CA -0.139 58.263 58.200 0.337 0.000 0.939 48 S CB -0.268 63.469 63.200 0.895 0.000 0.865 48 S HN 0.608 nan 8.310 nan 0.000 0.499 49 K N 0.885 121.401 120.400 0.193 0.000 2.354 49 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 49 K C 0.609 177.265 176.600 0.093 0.000 1.038 49 K CA 0.865 57.245 56.287 0.154 0.000 1.052 49 K CB 0.542 33.134 32.500 0.153 0.000 0.861 49 K HN 0.427 nan 8.250 nan 0.000 0.535 50 T N -1.493 113.115 114.554 0.090 0.000 3.467 50 T HA 0.016 4.366 4.350 -0.000 0.000 0.258 50 T C 1.460 176.210 174.700 0.082 0.000 0.999 50 T CA -0.209 61.928 62.100 0.063 0.000 1.148 50 T CB -0.056 68.845 68.868 0.056 0.000 1.186 50 T HN 0.204 nan 8.240 nan 0.000 0.401 51 H N 0.835 119.914 119.070 0.015 0.000 2.253 51 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 51 H C 2.355 177.686 175.328 0.005 0.000 1.064 51 H CA 1.557 57.619 56.048 0.023 0.000 1.264 51 H CB -0.097 29.734 29.762 0.115 0.000 1.371 51 H HN 0.072 nan 8.280 nan 0.000 0.493 52 L N 1.310 122.552 121.223 0.032 0.000 1.989 52 L HA -0.092 4.247 4.340 -0.000 0.000 0.211 52 L C -1.021 175.732 176.870 -0.194 0.000 1.071 52 L CA 1.702 56.458 54.840 -0.141 0.000 0.749 52 L CB -1.299 40.453 42.059 -0.510 0.000 0.890 52 L HN 0.193 nan 8.230 nan 0.000 0.431 53 P HA -0.151 nan 4.420 nan 0.000 0.216 53 P C 1.634 178.869 177.300 -0.108 0.000 1.154 53 P CA 2.020 65.020 63.100 -0.167 0.000 0.865 53 P CB -0.507 31.128 31.700 -0.110 0.000 0.789 54 G N -1.801 106.928 108.800 -0.118 0.000 2.422 54 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 54 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 54 G C 1.210 175.938 174.900 -0.285 0.000 1.146 54 G CA 0.342 45.328 45.100 -0.191 0.000 0.769 54 G HN 0.188 nan 8.290 nan 0.000 0.547 55 F N 0.192 119.966 119.950 -0.295 0.000 2.367 55 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 55 F C 2.698 178.406 175.800 -0.153 0.000 1.094 55 F CA 0.329 58.151 58.000 -0.298 0.000 1.409 55 F CB 0.026 38.689 39.000 -0.562 0.000 1.064 55 F HN -0.031 nan 8.300 nan 0.000 0.528 56 V N -0.298 119.626 119.914 0.016 0.000 2.307 56 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 56 V C 2.103 178.179 176.094 -0.030 0.000 1.045 56 V CA 1.900 64.195 62.300 -0.009 0.000 1.024 56 V CB -0.480 31.320 31.823 -0.039 0.000 0.651 56 V HN 0.255 nan 8.190 nan 0.000 0.449 57 E N -0.271 119.894 120.200 -0.058 0.000 2.077 57 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 57 E C 1.957 178.514 176.600 -0.072 0.000 0.989 57 E CA 0.976 57.339 56.400 -0.062 0.000 0.800 57 E CB -0.075 29.582 29.700 -0.072 0.000 0.746 57 E HN 0.498 nan 8.360 nan 0.000 0.452 58 Q N -0.358 119.376 119.800 -0.111 0.000 2.329 58 Q HA 0.138 4.478 4.340 -0.000 0.000 0.208 58 Q C 1.460 177.425 176.000 -0.057 0.000 0.934 58 Q CA 0.297 56.031 55.803 -0.115 0.000 0.951 58 Q CB 0.514 29.122 28.738 -0.218 0.000 1.017 58 Q HN 0.225 nan 8.270 nan 0.000 0.490 59 A N 0.947 123.753 122.820 -0.024 0.000 1.865 59 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 59 A C 2.101 179.683 177.584 -0.004 0.000 1.191 59 A CA 1.794 53.835 52.037 0.006 0.000 0.623 59 A CB -0.243 18.761 19.000 0.006 0.000 0.826 59 A HN 0.284 nan 8.150 nan 0.000 0.444 60 E N -0.171 120.020 120.200 -0.015 0.000 2.106 60 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 60 E C 2.026 178.617 176.600 -0.016 0.000 0.984 60 E CA 1.326 57.718 56.400 -0.014 0.000 0.806 60 E CB -0.384 29.306 29.700 -0.017 0.000 0.750 60 E HN 0.499 nan 8.360 nan 0.000 0.458 61 A N 0.300 123.106 122.820 -0.024 0.000 1.898 61 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 61 A C 2.220 179.794 177.584 -0.016 0.000 1.181 61 A CA 1.227 53.248 52.037 -0.026 0.000 0.620 61 A CB -0.697 18.277 19.000 -0.043 0.000 0.819 61 A HN 0.307 nan 8.150 nan 0.000 0.442 62 L N -0.665 120.553 121.223 -0.009 0.000 2.042 62 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 62 L C 2.643 179.521 176.870 0.014 0.000 1.076 62 L CA 2.068 56.916 54.840 0.015 0.000 0.749 62 L CB -0.483 41.605 42.059 0.048 0.000 0.893 62 L HN 0.451 nan 8.230 nan 0.000 0.432 63 K N 0.389 120.792 120.400 0.006 0.000 2.097 63 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 63 K C 2.092 178.691 176.600 -0.002 0.000 1.049 63 K CA 1.175 57.462 56.287 0.000 0.000 0.933 63 K CB -0.081 32.416 32.500 -0.005 0.000 0.717 63 K HN 0.267 nan 8.250 nan 0.000 0.442 64 A N 0.931 123.749 122.820 -0.004 0.000 2.125 64 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 64 A C 1.397 178.981 177.584 -0.000 0.000 1.156 64 A CA 1.228 53.263 52.037 -0.004 0.000 0.671 64 A CB -0.127 18.869 19.000 -0.007 0.000 0.794 64 A HN 0.140 nan 8.150 nan 0.000 0.459 65 K N -1.209 119.193 120.400 0.004 0.000 2.417 65 K HA 0.203 4.522 4.320 -0.000 0.000 0.196 65 K C 1.031 177.639 176.600 0.013 0.000 1.023 65 K CA 0.660 56.952 56.287 0.009 0.000 1.122 65 K CB -0.007 32.501 32.500 0.013 0.000 0.850 65 K HN 0.730 nan 8.250 nan 0.000 0.521 66 G N 1.094 109.899 108.800 0.008 0.000 2.141 66 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.242 66 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.242 66 G C 0.179 175.083 174.900 0.007 0.000 0.982 66 G CA 0.074 45.178 45.100 0.006 0.000 0.662 66 G HN 0.115 nan 8.290 nan 0.000 0.527 67 V N 0.683 120.605 119.914 0.012 0.000 2.529 67 V HA 0.205 4.325 4.120 -0.000 0.000 0.292 67 V C 1.343 177.427 176.094 -0.017 0.000 1.028 67 V CA 1.317 63.623 62.300 0.011 0.000 1.074 67 V CB 1.387 33.231 31.823 0.035 0.000 0.958 67 V HN 0.545 nan 8.190 nan 0.000 0.481 68 Q N 3.262 123.034 119.800 -0.046 0.000 2.317 68 Q HA 0.347 4.687 4.340 -0.000 0.000 0.220 68 Q C -0.094 175.832 176.000 -0.124 0.000 0.873 68 Q CA 0.173 55.934 55.803 -0.071 0.000 0.936 68 Q CB 1.714 30.411 28.738 -0.068 0.000 1.105 68 Q HN 0.581 nan 8.270 nan 0.000 0.520 69 V N 0.211 120.019 119.914 -0.177 0.000 2.817 69 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 69 V C -1.812 174.146 176.094 -0.227 0.000 1.151 69 V CA -0.754 61.383 62.300 -0.273 0.000 0.929 69 V CB 2.179 33.690 31.823 -0.520 0.000 1.030 69 V HN -0.186 nan 8.190 nan 0.000 0.427 70 V N 6.009 125.844 119.914 -0.131 0.000 2.487 70 V HA 0.989 5.108 4.120 -0.000 0.000 0.298 70 V C 0.245 176.299 176.094 -0.067 0.000 1.028 70 V CA 0.202 62.488 62.300 -0.023 0.000 0.860 70 V CB 1.393 33.262 31.823 0.076 0.000 0.991 70 V HN 1.329 nan 8.190 nan 0.000 0.427 71 A N 3.198 125.973 122.820 -0.074 0.000 2.498 71 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 71 A C -1.029 176.167 177.584 -0.648 0.000 1.075 71 A CA -0.529 51.384 52.037 -0.208 0.000 0.714 71 A CB 1.977 20.963 19.000 -0.024 0.000 1.299 71 A HN 1.010 nan 8.150 nan 0.000 0.407 72 C N 2.381 121.223 119.300 -0.762 0.000 2.441 72 C HA 0.791 5.251 4.460 -0.000 0.000 0.318 72 C C -1.428 173.191 174.990 -0.618 0.000 1.222 72 C CA -0.566 57.719 59.018 -1.221 0.000 1.474 72 C CB 0.429 27.407 27.740 -1.271 0.000 2.125 72 C HN 0.890 nan 8.230 nan 0.000 0.479 73 L N 5.374 126.242 121.223 -0.591 0.000 2.329 73 L HA 0.845 5.185 4.340 -0.000 0.000 0.279 73 L C 0.073 176.804 176.870 -0.230 0.000 1.014 73 L CA 0.643 55.273 54.840 -0.350 0.000 0.814 73 L CB 1.942 43.764 42.059 -0.395 0.000 1.257 73 L HN 0.977 nan 8.230 nan 0.000 0.424 74 S N 2.351 117.972 115.700 -0.132 0.000 2.556 74 S HA 0.583 5.053 4.470 -0.000 0.000 0.271 74 S C -0.950 173.606 174.600 -0.075 0.000 1.135 74 S CA -0.834 57.300 58.200 -0.110 0.000 0.858 74 S CB 1.512 64.622 63.200 -0.150 0.000 1.114 74 S HN 0.204 nan 8.310 nan 0.000 0.468 75 V N 3.094 122.959 119.914 -0.082 0.000 2.287 75 V HA 0.366 4.486 4.120 -0.000 0.000 0.246 75 V C -0.220 175.832 176.094 -0.070 0.000 1.165 75 V CA 0.113 62.382 62.300 -0.053 0.000 1.088 75 V CB -1.575 30.220 31.823 -0.048 0.000 1.242 75 V HN 0.851 nan 8.190 nan 0.000 0.497 76 N N 1.717 120.394 118.700 -0.038 0.000 2.825 76 N HA 0.455 5.195 4.740 -0.000 0.000 0.253 76 N C -1.254 174.254 175.510 -0.002 0.000 1.426 76 N CA -0.970 52.064 53.050 -0.026 0.000 0.851 76 N CB 1.793 40.254 38.487 -0.044 0.000 1.470 76 N HN 0.625 nan 8.380 nan 0.000 0.517 77 D N -0.474 119.925 120.400 -0.002 0.000 2.354 77 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 77 D C 0.624 176.878 176.300 -0.077 0.000 1.138 77 D CA -0.760 53.202 54.000 -0.064 0.000 0.958 77 D CB 0.848 41.622 40.800 -0.044 0.000 1.144 77 D HN 0.514 nan 8.370 nan 0.000 0.458 78 A N 0.321 122.990 122.820 -0.251 0.000 2.015 78 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 78 A C 1.727 179.232 177.584 -0.131 0.000 1.163 78 A CA 0.767 52.680 52.037 -0.207 0.000 0.646 78 A CB -0.971 17.839 19.000 -0.317 0.000 0.806 78 A HN 0.570 nan 8.150 nan 0.000 0.448 79 F N -0.162 119.790 119.950 0.003 0.000 2.102 79 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 79 F C 2.453 178.309 175.800 0.093 0.000 1.105 79 F CA 1.327 59.349 58.000 0.036 0.000 1.239 79 F CB -0.988 38.019 39.000 0.012 0.000 0.991 79 F HN 0.030 nan 8.300 nan 0.000 0.474 80 V N 0.026 120.113 119.914 0.287 0.000 2.358 80 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 80 V C 2.540 178.808 176.094 0.289 0.000 1.047 80 V CA 2.279 64.754 62.300 0.292 0.000 1.035 80 V CB -1.372 30.584 31.823 0.221 0.000 0.658 80 V HN 0.550 nan 8.190 nan 0.000 0.452 81 T N -1.319 113.348 114.554 0.189 0.000 2.788 81 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 81 T C 1.963 176.791 174.700 0.214 0.000 1.044 81 T CA 1.538 63.764 62.100 0.211 0.000 1.139 81 T CB -0.785 68.164 68.868 0.134 0.000 0.867 81 T HN 0.464 nan 8.240 nan 0.000 0.454 82 G N 1.296 110.199 108.800 0.172 0.000 2.404 82 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 82 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 82 G C 1.685 176.688 174.900 0.172 0.000 1.174 82 G CA 0.481 45.666 45.100 0.142 0.000 0.780 82 G HN 0.459 nan 8.290 nan 0.000 0.537 83 E N -0.256 120.094 120.200 0.250 0.000 2.110 83 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 83 E C 2.055 178.853 176.600 0.330 0.000 0.988 83 E CA 0.789 57.369 56.400 0.299 0.000 0.804 83 E CB -0.281 29.648 29.700 0.380 0.000 0.745 83 E HN 0.630 nan 8.360 nan 0.000 0.458 84 W N 1.766 123.068 121.300 0.004 0.000 2.388 84 W HA -0.051 4.609 4.660 -0.000 0.000 0.294 84 W C 2.259 178.719 176.519 -0.099 0.000 1.212 84 W CA 1.939 59.054 57.345 -0.383 0.000 1.271 84 W CB -0.741 28.343 29.460 -0.627 0.000 1.126 84 W HN 0.042 nan 8.180 nan 0.000 0.535 85 G N 0.196 108.962 108.800 -0.056 0.000 2.421 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G C 1.667 176.520 174.900 -0.079 0.000 1.171 85 G CA 1.022 46.033 45.100 -0.150 0.000 0.775 85 G HN 0.234 nan 8.290 nan 0.000 0.543 86 R N 0.380 120.876 120.500 -0.007 0.000 2.103 86 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 86 R C 2.970 179.254 176.300 -0.026 0.000 1.142 86 R CA 1.426 57.530 56.100 0.006 0.000 0.960 86 R CB -0.382 29.949 30.300 0.052 0.000 0.858 86 R HN 0.350 nan 8.270 nan 0.000 0.439 87 A N -0.124 122.672 122.820 -0.040 0.000 2.024 87 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 87 A C 1.132 178.498 177.584 -0.364 0.000 1.164 87 A CA 1.341 53.291 52.037 -0.145 0.000 0.643 87 A CB -0.288 18.671 19.000 -0.068 0.000 0.806 87 A HN 0.373 nan 8.150 nan 0.000 0.451 88 H N -0.889 118.097 119.070 -0.141 0.000 2.592 88 H HA 0.159 4.715 4.556 -0.000 0.000 0.279 88 H C -0.387 174.866 175.328 -0.125 0.000 1.089 88 H CA 0.350 56.297 56.048 -0.167 0.000 1.150 88 H CB 0.136 29.701 29.762 -0.328 0.000 1.575 88 H HN 0.583 nan 8.280 nan 0.000 0.547 89 K N 0.139 120.525 120.400 -0.024 0.000 3.148 89 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 89 K C 0.868 177.453 176.600 -0.024 0.000 0.996 89 K CA 0.475 56.750 56.287 -0.019 0.000 0.737 89 K CB -1.678 30.816 32.500 -0.010 0.000 1.308 89 K HN 0.320 nan 8.250 nan 0.000 0.470 90 A N 0.486 123.280 122.820 -0.044 0.000 2.123 90 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 90 A C 0.870 178.429 177.584 -0.041 0.000 1.152 90 A CA 0.156 52.159 52.037 -0.057 0.000 0.728 90 A CB 0.140 19.075 19.000 -0.109 0.000 0.814 90 A HN 0.413 nan 8.150 nan 0.000 0.464 91 E N 0.289 120.470 120.200 -0.031 0.000 2.652 91 E HA 0.117 4.467 4.350 -0.000 0.000 0.255 91 E C 1.246 177.833 176.600 -0.022 0.000 0.952 91 E CA 1.155 57.541 56.400 -0.023 0.000 0.947 91 E CB -0.065 29.627 29.700 -0.014 0.000 0.912 91 E HN 0.790 nan 8.360 nan 0.000 0.489 92 G N 4.334 113.119 108.800 -0.025 0.000 2.155 92 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 92 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 92 G C 0.826 175.711 174.900 -0.024 0.000 0.983 92 G CA 1.025 46.111 45.100 -0.024 0.000 0.676 92 G HN 0.589 nan 8.290 nan 0.000 0.528 93 K N -1.876 118.509 120.400 -0.024 0.000 2.606 93 K HA 0.439 4.759 4.320 -0.000 0.000 0.199 93 K C 0.208 176.807 176.600 -0.002 0.000 1.403 93 K CA 0.617 56.897 56.287 -0.012 0.000 1.011 93 K CB 1.227 33.722 32.500 -0.009 0.000 1.623 93 K HN 0.208 nan 8.250 nan 0.000 0.512 94 V N 3.464 123.368 119.914 -0.017 0.000 2.531 94 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 94 V C -0.829 175.221 176.094 -0.073 0.000 1.034 94 V CA -1.049 61.239 62.300 -0.020 0.000 0.865 94 V CB 1.723 33.557 31.823 0.018 0.000 0.995 94 V HN 0.186 nan 8.190 nan 0.000 0.424 95 R N 4.551 124.994 120.500 -0.094 0.000 2.298 95 R HA 0.428 4.768 4.340 -0.000 0.000 0.310 95 R C -0.943 175.275 176.300 -0.136 0.000 1.068 95 R CA -0.556 55.484 56.100 -0.100 0.000 0.957 95 R CB 0.931 31.173 30.300 -0.096 0.000 1.003 95 R HN 0.412 nan 8.270 nan 0.000 0.454 96 L N 5.734 126.896 121.223 -0.103 0.000 2.260 96 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 96 L C 0.102 176.938 176.870 -0.057 0.000 1.057 96 L CA -0.227 54.558 54.840 -0.092 0.000 0.811 96 L CB 0.640 42.680 42.059 -0.031 0.000 1.184 96 L HN 0.400 nan 8.230 nan 0.000 0.429 97 L N 3.233 124.403 121.223 -0.088 0.000 2.341 97 L HA 0.651 4.990 4.340 -0.000 0.000 0.278 97 L C 0.233 177.083 176.870 -0.033 0.000 1.005 97 L CA -0.581 54.222 54.840 -0.062 0.000 0.818 97 L CB 2.010 44.004 42.059 -0.109 0.000 1.259 97 L HN 0.627 nan 8.230 nan 0.000 0.418 98 A N 1.426 124.270 122.820 0.041 0.000 2.274 98 A HA 0.479 4.799 4.320 -0.000 0.000 0.309 98 A C -0.650 177.010 177.584 0.127 0.000 1.226 98 A CA -0.303 51.783 52.037 0.082 0.000 0.853 98 A CB 0.653 19.718 19.000 0.109 0.000 1.146 98 A HN 0.699 nan 8.150 nan 0.000 0.518 99 D N 3.469 123.912 120.400 0.071 0.000 2.517 99 D HA 0.359 4.999 4.640 -0.000 0.000 0.301 99 D C -1.861 174.493 176.300 0.090 0.000 1.202 99 D CA -1.773 52.276 54.000 0.082 0.000 0.910 99 D CB 1.031 41.856 40.800 0.041 0.000 1.021 99 D HN 0.176 nan 8.370 nan 0.000 0.499 100 P HA -0.099 nan 4.420 nan 0.000 0.220 100 P C 1.208 178.547 177.300 0.064 0.000 1.148 100 P CA 1.159 64.304 63.100 0.074 0.000 0.803 100 P CB -0.031 31.704 31.700 0.059 0.000 0.782 101 T N -5.457 109.146 114.554 0.083 0.000 3.107 101 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 101 T C 1.438 176.168 174.700 0.051 0.000 1.096 101 T CA 0.438 62.575 62.100 0.062 0.000 1.012 101 T CB -1.097 67.811 68.868 0.065 0.000 0.977 101 T HN 0.233 nan 8.240 nan 0.000 0.527 102 G N 0.961 109.796 108.800 0.059 0.000 2.198 102 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 102 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 102 G C 1.011 175.950 174.900 0.066 0.000 1.025 102 G CA 0.104 45.241 45.100 0.063 0.000 0.769 102 G HN 1.045 nan 8.290 nan 0.000 0.507 103 A N -0.749 122.112 122.820 0.069 0.000 2.019 103 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 103 A C 1.891 179.508 177.584 0.054 0.000 1.164 103 A CA 2.000 54.064 52.037 0.046 0.000 0.644 103 A CB -0.300 18.722 19.000 0.036 0.000 0.805 103 A HN 1.198 nan 8.150 nan 0.000 0.449 104 F N 0.866 120.795 119.950 -0.035 0.000 2.084 104 F HA 0.051 4.578 4.527 -0.000 0.000 0.296 104 F C 2.356 178.119 175.800 -0.061 0.000 1.111 104 F CA 1.552 59.522 58.000 -0.050 0.000 1.224 104 F CB -0.649 38.329 39.000 -0.036 0.000 0.991 104 F HN 0.225 nan 8.300 nan 0.000 0.471 105 G N 0.411 109.284 108.800 0.122 0.000 2.476 105 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 105 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 105 G C 1.708 176.547 174.900 -0.103 0.000 1.164 105 G CA 1.089 46.190 45.100 0.001 0.000 0.768 105 G HN 0.351 nan 8.290 nan 0.000 0.560 106 K N -0.025 120.336 120.400 -0.066 0.000 2.147 106 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 106 K C 2.350 178.877 176.600 -0.121 0.000 1.049 106 K CA 1.281 57.525 56.287 -0.072 0.000 0.936 106 K CB -0.045 32.431 32.500 -0.039 0.000 0.722 106 K HN 0.393 nan 8.250 nan 0.000 0.446 107 E N -0.124 119.966 120.200 -0.183 0.000 2.230 107 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 107 E C 1.323 177.754 176.600 -0.282 0.000 0.987 107 E CA 1.196 57.468 56.400 -0.213 0.000 0.841 107 E CB 0.438 30.000 29.700 -0.231 0.000 0.783 107 E HN 0.332 nan 8.360 nan 0.000 0.481 108 T N -2.674 111.642 114.554 -0.396 0.000 3.054 108 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 108 T C 0.366 174.901 174.700 -0.274 0.000 1.035 108 T CA 0.363 62.213 62.100 -0.417 0.000 0.941 108 T CB 0.193 68.628 68.868 -0.722 0.000 1.026 108 T HN 0.080 nan 8.240 nan 0.000 0.533 109 D N 0.153 120.433 120.400 -0.200 0.000 2.772 109 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 109 D C 0.310 176.541 176.300 -0.115 0.000 1.143 109 D CA 0.429 54.353 54.000 -0.127 0.000 0.700 109 D CB -1.690 39.048 40.800 -0.102 0.000 1.076 109 D HN 0.559 nan 8.370 nan 0.000 0.430 110 L N -0.441 120.702 121.223 -0.133 0.000 2.640 110 L HA 0.266 4.606 4.340 -0.000 0.000 0.230 110 L C 0.914 177.801 176.870 0.028 0.000 1.123 110 L CA -0.330 54.460 54.840 -0.083 0.000 0.900 110 L CB 0.113 42.056 42.059 -0.193 0.000 1.146 110 L HN 0.132 nan 8.230 nan 0.000 0.484 111 L N 0.802 122.034 121.223 0.015 0.000 2.397 111 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 111 L C 0.216 177.110 176.870 0.041 0.000 1.148 111 L CA -0.371 54.492 54.840 0.040 0.000 0.825 111 L CB 0.758 42.832 42.059 0.025 0.000 1.117 111 L HN 0.035 nan 8.230 nan 0.000 0.456 112 L N 1.485 122.741 121.223 0.056 0.000 2.474 112 L HA 0.009 4.349 4.340 -0.000 0.000 0.259 112 L C 0.635 177.536 176.870 0.051 0.000 1.232 112 L CA -0.323 54.553 54.840 0.061 0.000 0.821 112 L CB 0.160 42.269 42.059 0.083 0.000 1.108 112 L HN 0.691 nan 8.230 nan 0.000 0.495 113 D N -0.314 120.116 120.400 0.049 0.000 2.315 113 D HA -0.069 4.571 4.640 -0.000 0.000 0.275 113 D C 0.506 176.837 176.300 0.052 0.000 1.218 113 D CA 0.011 54.035 54.000 0.041 0.000 1.040 113 D CB -0.015 40.805 40.800 0.033 0.000 1.123 113 D HN 0.643 nan 8.370 nan 0.000 0.541 114 D N -1.762 118.664 120.400 0.043 0.000 2.339 114 D HA -0.076 4.564 4.640 -0.000 0.000 0.217 114 D C 1.387 177.718 176.300 0.051 0.000 1.050 114 D CA 0.541 54.569 54.000 0.047 0.000 0.856 114 D CB -0.510 40.310 40.800 0.033 0.000 0.922 114 D HN 0.282 nan 8.370 nan 0.000 0.518 115 S N 0.216 115.947 115.700 0.051 0.000 2.447 115 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 115 S C 1.804 176.430 174.600 0.043 0.000 1.006 115 S CA 0.305 58.529 58.200 0.041 0.000 0.957 115 S CB -0.524 62.699 63.200 0.037 0.000 0.773 115 S HN 0.326 nan 8.310 nan 0.000 0.507 116 L N 0.956 122.228 121.223 0.081 0.000 2.728 116 L HA 0.289 4.629 4.340 -0.000 0.000 0.238 116 L C 1.704 178.634 176.870 0.100 0.000 1.143 116 L CA -0.087 54.803 54.840 0.083 0.000 0.937 116 L CB 0.022 42.204 42.059 0.205 0.000 1.225 116 L HN 0.151 nan 8.230 nan 0.000 0.507 117 V N 0.324 120.296 119.914 0.097 0.000 2.392 117 V HA -0.305 3.814 4.120 -0.000 0.000 0.249 117 V C 2.670 178.794 176.094 0.050 0.000 1.059 117 V CA 2.315 64.672 62.300 0.095 0.000 1.051 117 V CB -0.480 31.384 31.823 0.068 0.000 0.658 117 V HN 0.699 nan 8.190 nan 0.000 0.455 118 S N 0.867 116.571 115.700 0.008 0.000 2.419 118 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 118 S C 1.885 176.452 174.600 -0.056 0.000 1.016 118 S CA 1.786 59.975 58.200 -0.018 0.000 0.974 118 S CB -0.619 62.566 63.200 -0.025 0.000 0.786 118 S HN 0.796 nan 8.310 nan 0.000 0.492 119 I N -4.451 116.044 120.570 -0.126 0.000 3.081 119 I HA 0.389 4.559 4.170 -0.000 0.000 0.274 119 I C 1.571 177.550 176.117 -0.230 0.000 1.178 119 I CA 0.297 61.450 61.300 -0.245 0.000 1.460 119 I CB -0.158 37.593 38.000 -0.416 0.000 1.137 119 I HN 0.067 nan 8.210 nan 0.000 0.443 120 F N 1.938 121.892 119.950 0.007 0.000 2.656 120 F HA 0.474 5.001 4.527 -0.000 0.000 0.291 120 F C 2.102 177.906 175.800 0.006 0.000 1.122 120 F CA 0.521 58.524 58.000 0.006 0.000 1.427 120 F CB 0.349 39.353 39.000 0.008 0.000 1.125 120 F HN 0.315 nan 8.300 nan 0.000 0.583 121 G N 0.355 109.258 108.800 0.171 0.000 2.258 121 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 121 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 121 G C 0.098 175.055 174.900 0.096 0.000 1.006 121 G CA 0.321 45.484 45.100 0.106 0.000 0.620 121 G HN 0.542 nan 8.290 nan 0.000 0.511 122 N N -1.373 117.403 118.700 0.126 0.000 3.277 122 N HA 0.558 5.298 4.740 -0.000 0.000 0.278 122 N C -0.824 174.743 175.510 0.095 0.000 1.544 122 N CA -1.083 52.018 53.050 0.086 0.000 0.869 122 N CB 0.315 38.836 38.487 0.057 0.000 1.584 122 N HN 0.271 nan 8.380 nan 0.000 0.564 123 R N 0.298 120.834 120.500 0.060 0.000 2.210 123 R HA 0.417 4.757 4.340 -0.000 0.000 0.338 123 R C -0.117 176.192 176.300 0.015 0.000 1.062 123 R CA -0.724 55.408 56.100 0.053 0.000 0.902 123 R CB 0.600 30.926 30.300 0.044 0.000 1.050 123 R HN 0.304 nan 8.270 nan 0.000 0.461 124 R N 2.100 122.586 120.500 -0.023 0.000 2.546 124 R HA 0.302 4.642 4.340 -0.000 0.000 0.266 124 R C 0.403 176.689 176.300 -0.023 0.000 1.086 124 R CA -0.857 55.176 56.100 -0.112 0.000 1.160 124 R CB 0.439 30.516 30.300 -0.371 0.000 1.138 124 R HN 0.448 nan 8.270 nan 0.000 0.567 125 L N 2.037 123.260 121.223 -0.001 0.000 2.456 125 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 125 L C 0.939 177.883 176.870 0.123 0.000 1.189 125 L CA 0.224 55.130 54.840 0.110 0.000 0.846 125 L CB 0.251 42.426 42.059 0.192 0.000 1.111 125 L HN 0.237 nan 8.230 nan 0.000 0.475 126 K N 2.581 123.089 120.400 0.180 0.000 2.380 126 K HA 0.104 4.424 4.320 -0.000 0.000 0.267 126 K C 0.055 176.830 176.600 0.293 0.000 0.990 126 K CA -0.342 56.063 56.287 0.197 0.000 0.946 126 K CB 0.389 32.998 32.500 0.180 0.000 0.937 126 K HN 0.451 nan 8.250 nan 0.000 0.491 127 R N 2.521 123.152 120.500 0.217 0.000 2.401 127 R HA 0.156 4.496 4.340 -0.000 0.000 0.299 127 R C -0.918 175.565 176.300 0.304 0.000 1.064 127 R CA 0.028 56.253 56.100 0.208 0.000 1.000 127 R CB 0.082 30.447 30.300 0.108 0.000 0.973 127 R HN 0.545 nan 8.270 nan 0.000 0.438 128 F N 0.437 120.526 119.950 0.232 0.000 2.713 128 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 128 F C -1.563 174.404 175.800 0.278 0.000 1.141 128 F CA -0.958 57.165 58.000 0.205 0.000 0.939 128 F CB 1.343 40.437 39.000 0.155 0.000 1.325 128 F HN 0.452 nan 8.300 nan 0.000 0.453 129 S N 2.466 118.421 115.700 0.426 0.000 2.588 129 S HA 0.902 5.372 4.470 -0.000 0.000 0.275 129 S C -1.067 173.783 174.600 0.416 0.000 1.130 129 S CA -0.715 57.700 58.200 0.357 0.000 0.855 129 S CB 2.080 65.499 63.200 0.366 0.000 1.116 129 S HN 1.418 nan 8.310 nan 0.000 0.472 130 M N 0.430 120.238 119.600 0.348 0.000 2.465 130 M HA 0.678 5.158 4.480 -0.000 0.000 0.284 130 M C -1.970 174.465 176.300 0.225 0.000 1.212 130 M CA -0.973 54.488 55.300 0.269 0.000 0.910 130 M CB 1.792 34.547 32.600 0.259 0.000 1.725 130 M HN 0.359 nan 8.290 nan 0.000 0.477 131 V N 2.899 122.921 119.914 0.180 0.000 2.432 131 V HA 0.591 4.711 4.120 -0.000 0.000 0.275 131 V C -0.218 175.966 176.094 0.150 0.000 1.043 131 V CA -0.485 61.915 62.300 0.167 0.000 0.925 131 V CB 1.416 33.317 31.823 0.130 0.000 0.985 131 V HN 0.707 nan 8.190 nan 0.000 0.466 132 V N 4.442 124.468 119.914 0.188 0.000 2.769 132 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 132 V C -0.549 175.650 176.094 0.176 0.000 1.061 132 V CA -0.702 61.702 62.300 0.174 0.000 0.931 132 V CB 1.998 33.940 31.823 0.198 0.000 1.010 132 V HN 0.910 nan 8.190 nan 0.000 0.433 133 Q N 2.229 122.105 119.800 0.127 0.000 2.292 133 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 133 Q C -0.124 175.931 176.000 0.092 0.000 1.024 133 Q CA -0.232 55.633 55.803 0.104 0.000 0.768 133 Q CB 1.259 30.040 28.738 0.071 0.000 1.250 133 Q HN 0.734 nan 8.270 nan 0.000 0.447 134 D N 3.484 123.942 120.400 0.097 0.000 2.782 134 D HA -0.261 4.379 4.640 -0.000 0.000 0.230 134 D C 0.624 176.977 176.300 0.089 0.000 1.165 134 D CA 2.477 56.529 54.000 0.087 0.000 0.664 134 D CB -0.969 39.864 40.800 0.054 0.000 1.056 134 D HN 1.061 nan 8.370 nan 0.000 0.423 135 G N -1.893 106.975 108.800 0.113 0.000 2.253 135 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 135 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 135 G C 0.270 175.187 174.900 0.030 0.000 0.997 135 G CA 0.061 45.202 45.100 0.067 0.000 0.640 135 G HN 0.409 nan 8.290 nan 0.000 0.496 136 I N 2.427 123.021 120.570 0.041 0.000 2.365 136 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 136 I C 1.114 177.252 176.117 0.034 0.000 1.004 136 I CA -0.815 60.500 61.300 0.026 0.000 1.311 136 I CB 1.327 39.343 38.000 0.026 0.000 1.401 136 I HN -0.096 nan 8.210 nan 0.000 0.491 137 V N 8.380 128.306 119.914 0.019 0.000 2.485 137 V HA 0.019 4.139 4.120 -0.000 0.000 0.287 137 V C 1.430 177.548 176.094 0.039 0.000 1.022 137 V CA 0.132 62.451 62.300 0.032 0.000 1.067 137 V CB 0.152 31.983 31.823 0.014 0.000 0.967 137 V HN 0.702 nan 8.190 nan 0.000 0.479 138 K N 3.370 123.804 120.400 0.058 0.000 2.313 138 K HA 0.442 4.762 4.320 -0.000 0.000 0.197 138 K C 0.453 177.086 176.600 0.056 0.000 1.061 138 K CA 0.770 57.089 56.287 0.053 0.000 0.980 138 K CB 0.972 33.508 32.500 0.061 0.000 0.888 138 K HN 0.701 nan 8.250 nan 0.000 0.502 139 A N 1.197 124.061 122.820 0.073 0.000 2.520 139 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 139 A C -1.850 175.793 177.584 0.099 0.000 1.051 139 A CA -0.671 51.413 52.037 0.077 0.000 0.690 139 A CB 1.443 20.493 19.000 0.083 0.000 1.281 139 A HN 0.078 nan 8.150 nan 0.000 0.402 140 L N 2.298 123.575 121.223 0.090 0.000 2.406 140 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 140 L C -1.511 175.430 176.870 0.118 0.000 0.980 140 L CA -0.375 54.530 54.840 0.108 0.000 0.831 140 L CB 1.774 43.868 42.059 0.059 0.000 1.253 140 L HN 0.658 nan 8.230 nan 0.000 0.406 141 N N 4.932 123.737 118.700 0.176 0.000 2.442 141 N HA 0.508 5.248 4.740 -0.000 0.000 0.274 141 N C -1.423 174.219 175.510 0.220 0.000 1.002 141 N CA -0.340 52.810 53.050 0.168 0.000 0.910 141 N CB 2.642 41.230 38.487 0.168 0.000 1.244 141 N HN 0.318 nan 8.380 nan 0.000 0.492 142 V N 1.791 121.802 119.914 0.162 0.000 2.444 142 V HA 0.168 4.288 4.120 -0.000 0.000 0.294 142 V C 0.269 176.438 176.094 0.124 0.000 1.022 142 V CA -0.903 61.504 62.300 0.177 0.000 0.850 142 V CB 1.919 33.812 31.823 0.116 0.000 0.992 142 V HN 0.447 nan 8.190 nan 0.000 0.426 143 E N 5.786 126.061 120.200 0.126 0.000 2.558 143 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 143 E C -1.535 175.104 176.600 0.064 0.000 0.968 143 E CA -1.100 55.345 56.400 0.075 0.000 0.939 143 E CB 0.866 30.602 29.700 0.060 0.000 0.921 143 E HN 0.407 nan 8.360 nan 0.000 0.477 144 P HA -0.185 nan 4.420 nan 0.000 0.216 144 P C 0.676 177.998 177.300 0.037 0.000 1.153 144 P CA 1.503 64.625 63.100 0.038 0.000 0.858 144 P CB 0.228 31.945 31.700 0.028 0.000 0.789 145 D N -2.822 117.601 120.400 0.038 0.000 2.363 145 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 145 D C 1.397 177.728 176.300 0.051 0.000 1.093 145 D CA 0.342 54.366 54.000 0.039 0.000 0.837 145 D CB -0.508 40.312 40.800 0.033 0.000 0.948 145 D HN 0.236 nan 8.370 nan 0.000 0.507 146 G N 0.262 109.099 108.800 0.062 0.000 2.284 146 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.247 146 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.247 146 G C 1.148 176.101 174.900 0.088 0.000 1.012 146 G CA 1.104 46.252 45.100 0.079 0.000 0.618 146 G HN 0.716 nan 8.290 nan 0.000 0.521 147 T N -2.247 112.350 114.554 0.073 0.000 2.992 147 T HA 0.540 4.889 4.350 -0.000 0.000 0.255 147 T C 1.543 176.271 174.700 0.046 0.000 0.938 147 T CA 1.154 63.300 62.100 0.076 0.000 0.895 147 T CB 0.507 69.431 68.868 0.094 0.000 1.221 147 T HN 1.460 nan 8.240 nan 0.000 0.512 148 G N 1.436 110.253 108.800 0.028 0.000 2.611 148 G HA2 0.569 4.529 3.960 -0.000 0.000 0.273 148 G HA3 0.569 4.529 3.960 -0.000 0.000 0.273 148 G C -0.695 174.182 174.900 -0.039 0.000 1.305 148 G CA -0.777 44.326 45.100 0.005 0.000 1.010 148 G HN 0.453 nan 8.290 nan 0.000 0.509 149 L N 1.228 122.421 121.223 -0.049 0.000 2.408 149 L HA 0.375 4.715 4.340 -0.000 0.000 0.257 149 L C 0.899 177.726 176.870 -0.071 0.000 1.053 149 L CA -0.343 54.438 54.840 -0.098 0.000 0.922 149 L CB 1.184 43.196 42.059 -0.078 0.000 1.261 149 L HN 0.894 nan 8.230 nan 0.000 0.458 150 T N -3.884 110.630 114.554 -0.067 0.000 3.025 150 T HA -0.038 4.312 4.350 -0.000 0.000 0.142 150 T C 1.532 176.217 174.700 -0.025 0.000 0.865 150 T CA 0.602 62.680 62.100 -0.036 0.000 0.837 150 T CB -0.205 68.656 68.868 -0.013 0.000 1.934 150 T HN 0.422 nan 8.240 nan 0.000 0.331 151 C N 3.102 122.404 119.300 0.004 0.000 2.449 151 C HA 0.300 4.760 4.460 -0.000 0.000 0.283 151 C C 2.736 177.765 174.990 0.066 0.000 1.453 151 C CA 0.604 59.642 59.018 0.032 0.000 1.779 151 C CB -2.033 25.735 27.740 0.048 0.000 1.779 151 C HN 0.769 nan 8.230 nan 0.000 0.546 152 S N 0.219 115.954 115.700 0.058 0.000 2.548 152 S HA 0.308 4.778 4.470 -0.000 0.000 0.215 152 S C 0.439 175.189 174.600 0.250 0.000 0.976 152 S CA -0.241 58.054 58.200 0.158 0.000 0.908 152 S CB -0.522 62.754 63.200 0.126 0.000 0.781 152 S HN 0.700 nan 8.310 nan 0.000 0.519 153 L N 1.374 122.628 121.223 0.052 0.000 2.417 153 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 153 L C 1.913 178.630 176.870 -0.255 0.000 1.158 153 L CA -0.243 54.586 54.840 -0.019 0.000 0.819 153 L CB 0.217 42.217 42.059 -0.098 0.000 1.112 153 L HN 0.222 nan 8.230 nan 0.000 0.458 154 A N 3.867 126.188 122.820 -0.830 0.000 1.915 154 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 154 A C -0.317 177.006 177.584 -0.435 0.000 1.198 154 A CA 1.961 53.336 52.037 -1.103 0.000 0.647 154 A CB -1.725 16.407 19.000 -1.447 0.000 0.825 154 A HN 0.742 nan 8.150 nan 0.000 0.456 155 P HA -0.180 nan 4.420 nan 0.000 0.216 155 P C 1.363 178.601 177.300 -0.104 0.000 1.153 155 P CA 1.593 64.593 63.100 -0.167 0.000 0.858 155 P CB -0.171 31.451 31.700 -0.130 0.000 0.789 156 N N -0.223 118.427 118.700 -0.082 0.000 2.120 156 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 156 N C 1.630 177.137 175.510 -0.005 0.000 1.024 156 N CA 1.184 54.217 53.050 -0.029 0.000 0.852 156 N CB -1.025 37.461 38.487 -0.003 0.000 1.003 156 N HN 0.032 nan 8.380 nan 0.000 0.424 157 I N -0.354 120.217 120.570 0.001 0.000 2.614 157 I HA -0.172 3.998 4.170 -0.000 0.000 0.258 157 I C 1.404 177.538 176.117 0.028 0.000 1.189 157 I CA 0.386 61.718 61.300 0.053 0.000 1.462 157 I CB 0.005 38.086 38.000 0.135 0.000 1.092 157 I HN 0.146 nan 8.210 nan 0.000 0.442 158 I N 0.581 121.140 120.570 -0.018 0.000 2.127 158 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 158 I C 2.700 178.816 176.117 -0.001 0.000 1.075 158 I CA 1.925 63.215 61.300 -0.016 0.000 1.334 158 I CB -0.546 37.427 38.000 -0.045 0.000 1.040 158 I HN 0.299 nan 8.210 nan 0.000 0.405 159 S N -0.373 115.324 115.700 -0.006 0.000 2.528 159 S HA -0.240 4.230 4.470 -0.000 0.000 0.244 159 S C 1.671 176.281 174.600 0.016 0.000 0.982 159 S CA 1.209 59.410 58.200 0.002 0.000 0.953 159 S CB -0.540 62.659 63.200 -0.001 0.000 0.754 159 S HN 0.611 nan 8.310 nan 0.000 0.529 160 Q N -0.191 119.625 119.800 0.027 0.000 2.247 160 Q HA 0.467 4.807 4.340 -0.000 0.000 0.211 160 Q C 0.086 176.112 176.000 0.043 0.000 0.861 160 Q CA -0.203 55.623 55.803 0.039 0.000 0.949 160 Q CB 0.450 29.221 28.738 0.056 0.000 1.115 160 Q HN 0.526 nan 8.270 nan 0.000 0.507 161 L N 0.000 121.245 121.223 0.037 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.864 54.840 0.040 0.000 0.813 161 L CB 0.000 42.083 42.059 0.039 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502