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 1b6z_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.862 176.870 -0.014 0.000 1.165 7 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 7 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 8 R N 0.211 120.701 120.500 -0.018 0.000 2.686 8 R HA 0.719 5.059 4.340 0.001 0.000 0.283 8 R C -0.770 175.517 176.300 -0.021 0.000 0.978 8 R CA -0.957 55.132 56.100 -0.018 0.000 0.897 8 R CB 2.310 32.599 30.300 -0.019 0.000 1.192 8 R HN 0.767 nan 8.270 nan 0.000 0.457 9 R N 1.809 122.298 120.500 -0.018 0.000 2.623 9 R HA 0.113 4.454 4.340 0.001 0.000 0.271 9 R C -0.031 176.253 176.300 -0.027 0.000 1.043 9 R CA 0.348 56.436 56.100 -0.020 0.000 1.083 9 R CB 0.522 30.813 30.300 -0.015 0.000 0.974 9 R HN 0.285 nan 8.270 nan 0.000 0.436 10 R N 0.840 121.320 120.500 -0.033 0.000 2.589 10 R HA 0.653 4.993 4.340 0.001 0.000 0.293 10 R C -0.805 175.473 176.300 -0.036 0.000 0.963 10 R CA -0.552 55.522 56.100 -0.044 0.000 0.905 10 R CB 2.114 32.376 30.300 -0.063 0.000 1.144 10 R HN 0.667 nan 8.270 nan 0.000 0.459 11 A N 2.260 125.062 122.820 -0.031 0.000 2.583 11 A HA 0.657 4.977 4.320 0.001 0.000 0.289 11 A C -1.154 176.423 177.584 -0.011 0.000 1.151 11 A CA -0.939 51.085 52.037 -0.023 0.000 0.695 11 A CB 1.598 20.591 19.000 -0.011 0.000 1.290 11 A HN 0.668 nan 8.150 nan 0.000 0.419 12 R N -0.219 120.270 120.500 -0.019 0.000 2.437 12 R HA 0.589 4.929 4.340 0.001 0.000 0.310 12 R C -1.592 174.722 176.300 0.024 0.000 0.955 12 R CA -0.593 55.502 56.100 -0.008 0.000 0.851 12 R CB 1.838 32.093 30.300 -0.076 0.000 1.161 12 R HN 0.511 nan 8.270 nan 0.000 0.446 13 L N 1.503 122.754 121.223 0.047 0.000 2.313 13 L HA 0.471 4.811 4.340 0.001 0.000 0.283 13 L C -0.947 175.962 176.870 0.065 0.000 1.013 13 L CA 0.081 54.951 54.840 0.050 0.000 0.816 13 L CB 2.035 44.123 42.059 0.047 0.000 1.236 13 L HN 0.523 nan 8.230 nan 0.000 0.419 14 S N 3.858 119.597 115.700 0.066 0.000 2.532 14 S HA 0.852 5.323 4.470 0.001 0.000 0.301 14 S C -0.994 173.648 174.600 0.070 0.000 1.083 14 S CA -0.706 57.541 58.200 0.078 0.000 1.025 14 S CB 1.881 65.134 63.200 0.088 0.000 1.056 14 S HN 0.619 nan 8.310 nan 0.000 0.494 15 R N 1.733 122.280 120.500 0.078 0.000 2.621 15 R HA 0.625 4.965 4.340 0.001 0.000 0.284 15 R C -1.880 174.471 176.300 0.085 0.000 0.998 15 R CA -0.533 55.611 56.100 0.072 0.000 0.895 15 R CB 0.890 31.232 30.300 0.070 0.000 1.195 15 R HN 0.685 nan 8.270 nan 0.000 0.450 16 L N 4.611 125.880 121.223 0.075 0.000 2.325 16 L HA 0.822 5.163 4.340 0.001 0.000 0.278 16 L C -1.158 175.762 176.870 0.083 0.000 1.023 16 L CA -0.916 53.975 54.840 0.084 0.000 0.811 16 L CB 1.745 43.838 42.059 0.056 0.000 1.249 16 L HN 0.588 nan 8.230 nan 0.000 0.431 17 V N 3.024 123.004 119.914 0.110 0.000 3.159 17 V HA 0.762 4.883 4.120 0.001 0.000 0.308 17 V C -0.979 175.203 176.094 0.148 0.000 1.190 17 V CA -0.058 62.316 62.300 0.123 0.000 1.037 17 V CB 2.915 34.823 31.823 0.142 0.000 1.060 17 V HN 0.963 nan 8.190 nan 0.000 0.437 18 S N 3.227 119.016 115.700 0.148 0.000 2.546 18 S HA 0.900 5.370 4.470 0.001 0.000 0.274 18 S C -1.092 173.628 174.600 0.200 0.000 1.121 18 S CA -0.617 57.655 58.200 0.119 0.000 0.887 18 S CB 1.836 65.049 63.200 0.022 0.000 1.094 18 S HN 1.501 nan 8.310 nan 0.000 0.474 19 F N -1.078 118.918 119.950 0.077 0.000 2.613 19 F HA 0.874 5.401 4.527 0.001 0.000 0.310 19 F C -0.845 174.973 175.800 0.031 0.000 1.085 19 F CA -0.931 57.088 58.000 0.031 0.000 0.945 19 F CB 1.405 40.413 39.000 0.014 0.000 1.298 19 F HN 0.495 nan 8.300 nan 0.000 0.455 20 S N 1.644 117.340 115.700 -0.006 0.000 2.437 20 S HA 0.899 5.370 4.470 0.001 0.000 0.305 20 S C -0.597 174.008 174.600 0.009 0.000 1.109 20 S CA -0.318 57.804 58.200 -0.130 0.000 1.099 20 S CB 1.088 64.075 63.200 -0.356 0.000 1.004 20 S HN 1.065 nan 8.310 nan 0.000 0.475 21 A N 2.397 125.286 122.820 0.116 0.000 2.606 21 A HA 0.843 5.163 4.320 0.001 0.000 0.293 21 A C -0.480 177.159 177.584 0.092 0.000 1.082 21 A CA -0.846 51.278 52.037 0.146 0.000 0.685 21 A CB 1.305 20.467 19.000 0.271 0.000 1.284 21 A HN 0.816 nan 8.150 nan 0.000 0.408 22 S N 0.024 115.743 115.700 0.031 0.000 2.648 22 S HA 0.972 5.442 4.470 0.001 0.000 0.305 22 S C -0.388 174.235 174.600 0.038 0.000 1.094 22 S CA 0.022 58.218 58.200 -0.007 0.000 0.983 22 S CB 1.201 64.381 63.200 -0.033 0.000 1.101 22 S HN 1.874 nan 8.310 nan 0.000 0.514 23 H N -0.986 117.921 119.070 -0.272 0.000 2.863 23 H HA 0.704 5.260 4.556 0.000 0.000 0.274 23 H C -1.238 173.901 175.328 -0.316 0.000 1.457 23 H CA -1.350 54.545 56.048 -0.255 0.000 1.151 23 H CB 1.209 30.830 29.762 -0.235 0.000 1.844 23 H HN 0.809 nan 8.280 nan 0.000 0.562 24 R N 1.452 121.704 120.500 -0.412 0.000 2.533 24 R HA 0.352 4.692 4.340 0.001 0.000 0.288 24 R C -1.644 174.446 176.300 -0.350 0.000 1.039 24 R CA -0.807 55.081 56.100 -0.354 0.000 0.909 24 R CB 1.799 32.017 30.300 -0.136 0.000 1.195 24 R HN 0.659 nan 8.270 nan 0.000 0.438 25 L N 5.383 126.368 121.223 -0.398 0.000 2.325 25 L HA 0.359 4.699 4.340 0.001 0.000 0.284 25 L C -0.117 176.467 176.870 -0.476 0.000 1.089 25 L CA -0.003 54.473 54.840 -0.606 0.000 0.836 25 L CB 0.403 41.908 42.059 -0.924 0.000 1.184 25 L HN 0.509 nan 8.230 nan 0.000 0.444 26 H N 2.380 121.233 119.070 -0.362 0.000 3.029 26 H HA 0.251 4.807 4.556 0.001 0.000 0.358 26 H C -1.690 173.696 175.328 0.097 0.000 1.129 26 H CA -0.318 55.722 56.048 -0.014 0.000 1.230 26 H CB 2.406 32.172 29.762 0.006 0.000 1.827 26 H HN 0.456 nan 8.280 nan 0.000 0.530 27 S N 4.616 120.154 115.700 -0.269 0.000 2.519 27 S HA 0.348 4.818 4.470 0.001 0.000 0.309 27 S C -2.107 172.352 174.600 -0.235 0.000 1.100 27 S CA -1.547 56.586 58.200 -0.112 0.000 1.059 27 S CB 1.626 64.861 63.200 0.057 0.000 1.008 27 S HN 0.541 nan 8.310 nan 0.000 0.478 28 P HA 0.057 nan 4.420 nan 0.000 0.230 28 P C 0.777 178.077 177.300 0.001 0.000 1.158 28 P CA 0.565 63.684 63.100 0.031 0.000 0.769 28 P CB 0.168 31.913 31.700 0.074 0.000 0.807 29 S N -1.075 114.616 115.700 -0.016 0.000 2.562 29 S HA 0.097 4.567 4.470 0.001 0.000 0.221 29 S C 0.747 175.329 174.600 -0.029 0.000 0.975 29 S CA 0.454 58.646 58.200 -0.014 0.000 0.918 29 S CB -0.377 62.818 63.200 -0.008 0.000 0.772 29 S HN 0.107 nan 8.310 nan 0.000 0.531 30 L N 1.416 122.606 121.223 -0.056 0.000 2.333 30 L HA 0.464 4.805 4.340 0.001 0.000 0.269 30 L C 0.526 177.368 176.870 -0.047 0.000 1.010 30 L CA -0.789 54.011 54.840 -0.065 0.000 0.818 30 L CB 1.776 43.773 42.059 -0.103 0.000 1.306 30 L HN 0.084 nan 8.230 nan 0.000 0.430 31 S N 0.786 116.473 115.700 -0.023 0.000 2.634 31 S HA 0.328 4.798 4.470 0.001 0.000 0.261 31 S C 1.178 175.800 174.600 0.036 0.000 1.271 31 S CA -0.038 58.169 58.200 0.011 0.000 0.985 31 S CB 1.344 64.548 63.200 0.006 0.000 0.968 31 S HN 0.720 nan 8.310 nan 0.000 0.568 32 A N 1.144 124.006 122.820 0.071 0.000 1.917 32 A HA -0.168 4.152 4.320 0.001 0.000 0.219 32 A C 2.290 179.914 177.584 0.067 0.000 1.182 32 A CA 1.729 53.828 52.037 0.103 0.000 0.633 32 A CB -1.033 18.016 19.000 0.081 0.000 0.819 32 A HN 0.961 nan 8.150 nan 0.000 0.448 33 E N 0.188 120.407 120.200 0.032 0.000 2.112 33 E HA -0.182 4.168 4.350 0.001 0.000 0.190 33 E C 1.607 178.201 176.600 -0.010 0.000 0.979 33 E CA 1.244 57.652 56.400 0.013 0.000 0.814 33 E CB -0.598 29.104 29.700 0.004 0.000 0.762 33 E HN 0.774 nan 8.360 nan 0.000 0.460 34 E N 1.102 121.285 120.200 -0.027 0.000 2.077 34 E HA -0.113 4.238 4.350 0.001 0.000 0.193 34 E C 2.093 178.627 176.600 -0.110 0.000 0.989 34 E CA 0.755 57.112 56.400 -0.072 0.000 0.800 34 E CB -0.119 29.534 29.700 -0.079 0.000 0.746 34 E HN 0.259 nan 8.360 nan 0.000 0.452 35 N N 1.044 119.707 118.700 -0.062 0.000 2.149 35 N HA -0.162 4.579 4.740 0.001 0.000 0.188 35 N C 1.908 177.454 175.510 0.061 0.000 1.019 35 N CA 0.758 53.803 53.050 -0.008 0.000 0.857 35 N CB -0.109 38.435 38.487 0.096 0.000 0.997 35 N HN 0.197 nan 8.380 nan 0.000 0.426 36 L N 1.324 122.579 121.223 0.052 0.000 2.072 36 L HA -0.106 4.234 4.340 0.001 0.000 0.205 36 L C 2.498 179.372 176.870 0.005 0.000 1.079 36 L CA 1.181 56.055 54.840 0.057 0.000 0.752 36 L CB -0.160 41.926 42.059 0.045 0.000 0.906 36 L HN 0.079 nan 8.230 nan 0.000 0.436 37 K N -0.558 119.816 120.400 -0.042 0.000 2.025 37 K HA -0.147 4.173 4.320 0.001 0.000 0.207 37 K C 1.853 178.385 176.600 -0.113 0.000 1.049 37 K CA 1.725 57.974 56.287 -0.064 0.000 0.933 37 K CB 0.037 32.495 32.500 -0.069 0.000 0.714 37 K HN 0.222 nan 8.250 nan 0.000 0.438 38 V N 0.663 120.436 119.914 -0.234 0.000 2.323 38 V HA -0.173 3.947 4.120 0.001 0.000 0.244 38 V C 1.797 177.670 176.094 -0.368 0.000 1.041 38 V CA 1.578 63.627 62.300 -0.419 0.000 1.025 38 V CB -0.409 30.938 31.823 -0.794 0.000 0.656 38 V HN 0.230 nan 8.190 nan 0.000 0.451 39 F N 0.032 119.985 119.950 0.005 0.000 2.746 39 F HA 0.514 5.042 4.527 0.001 0.000 0.297 39 F C 1.815 177.616 175.800 0.002 0.000 1.113 39 F CA 0.064 58.072 58.000 0.012 0.000 1.367 39 F CB -0.997 38.018 39.000 0.025 0.000 1.111 39 F HN 0.236 nan 8.300 nan 0.000 0.590 40 G N 1.468 110.352 108.800 0.138 0.000 2.652 40 G HA2 -0.440 3.520 3.960 0.001 0.000 0.318 40 G HA3 -0.440 3.520 3.960 0.001 0.000 0.318 40 G C 1.464 176.400 174.900 0.059 0.000 1.295 40 G CA 0.878 46.022 45.100 0.074 0.000 0.999 40 G HN 0.318 nan 8.290 nan 0.000 0.548 41 K N -0.654 119.751 120.400 0.008 0.000 2.160 41 K HA -0.095 4.225 4.320 0.001 0.000 0.206 41 K C 2.544 179.079 176.600 -0.109 0.000 1.047 41 K CA 1.577 57.834 56.287 -0.049 0.000 0.930 41 K CB -0.405 32.045 32.500 -0.084 0.000 0.720 41 K HN 0.452 nan 8.250 nan 0.000 0.450 42 C N 1.166 120.417 119.300 -0.081 0.000 2.466 42 C HA -0.027 4.433 4.460 0.001 0.000 0.283 42 C C 1.991 176.999 174.990 0.030 0.000 1.472 42 C CA 0.262 59.219 59.018 -0.102 0.000 1.765 42 C CB -1.460 26.290 27.740 0.018 0.000 1.724 42 C HN 0.509 nan 8.230 nan 0.000 0.560 43 N N 1.535 120.283 118.700 0.079 0.000 2.353 43 N HA -0.044 4.696 4.740 0.001 0.000 0.185 43 N C 0.262 175.817 175.510 0.075 0.000 1.098 43 N CA -0.075 53.050 53.050 0.125 0.000 0.872 43 N CB -0.242 38.385 38.487 0.233 0.000 0.970 43 N HN 0.485 nan 8.380 nan 0.000 0.467 44 N N 2.522 121.245 118.700 0.039 0.000 2.142 44 N HA -0.093 4.647 4.740 0.001 0.000 0.282 44 N C -1.400 174.121 175.510 0.019 0.000 1.342 44 N CA -0.693 52.371 53.050 0.024 0.000 0.831 44 N CB 0.892 39.387 38.487 0.013 0.000 1.083 44 N HN 0.190 nan 8.380 nan 0.000 0.492 45 P HA -0.204 nan 4.420 nan 0.000 0.217 45 P C 0.168 177.448 177.300 -0.033 0.000 1.148 45 P CA 1.372 64.452 63.100 -0.032 0.000 0.828 45 P CB 0.192 31.871 31.700 -0.036 0.000 0.783 46 N N -0.495 118.197 118.700 -0.014 0.000 2.461 46 N HA 0.091 4.831 4.740 0.001 0.000 0.188 46 N C 1.245 176.749 175.510 -0.009 0.000 1.134 46 N CA 1.159 54.201 53.050 -0.013 0.000 0.878 46 N CB 0.114 38.596 38.487 -0.007 0.000 0.972 46 N HN 0.222 nan 8.380 nan 0.000 0.456 47 G N 0.690 109.494 108.800 0.006 0.000 2.728 47 G HA2 -0.171 3.789 3.960 0.001 0.000 0.294 47 G HA3 -0.171 3.789 3.960 0.001 0.000 0.294 47 G C -0.811 174.136 174.900 0.079 0.000 1.342 47 G CA -0.123 44.976 45.100 -0.001 0.000 0.866 47 G HN 0.529 nan 8.290 nan 0.000 0.534 48 H N -1.734 117.283 119.070 -0.088 0.000 2.905 48 H HA 0.821 5.378 4.556 0.001 0.000 0.280 48 H C 0.171 175.426 175.328 -0.122 0.000 1.445 48 H CA -0.164 55.816 56.048 -0.113 0.000 1.165 48 H CB 1.250 30.926 29.762 -0.144 0.000 1.857 48 H HN 2.102 nan 8.280 nan 0.000 0.567 49 G N -0.735 107.920 108.800 -0.241 0.000 2.708 49 G HA2 0.538 4.499 3.960 0.001 0.000 0.289 49 G HA3 0.538 4.499 3.960 0.001 0.000 0.289 49 G C -1.799 172.708 174.900 -0.655 0.000 1.416 49 G CA -0.598 44.291 45.100 -0.352 0.000 0.829 49 G HN 0.740 nan 8.290 nan 0.000 0.480 50 H N -0.370 118.599 119.070 -0.168 0.000 3.037 50 H HA 0.353 4.909 4.556 0.000 0.000 0.355 50 H C -0.923 174.186 175.328 -0.364 0.000 1.263 50 H CA -0.799 55.029 56.048 -0.367 0.000 1.129 50 H CB 2.184 31.421 29.762 -0.874 0.000 1.861 50 H HN 0.351 nan 8.280 nan 0.000 0.546 51 N N 1.982 120.566 118.700 -0.194 0.000 2.589 51 N HA 0.127 4.867 4.740 0.001 0.000 0.232 51 N C -0.757 174.574 175.510 -0.299 0.000 1.015 51 N CA -0.176 52.755 53.050 -0.199 0.000 0.931 51 N CB 0.370 38.787 38.487 -0.117 0.000 1.150 51 N HN 0.318 nan 8.380 nan 0.000 0.512 52 Y N 0.975 120.967 120.300 -0.514 0.000 2.346 52 Y HA 0.163 4.713 4.550 0.001 0.000 0.330 52 Y C 1.117 176.800 175.900 -0.360 0.000 1.178 52 Y CA 0.220 57.988 58.100 -0.553 0.000 1.331 52 Y CB 1.107 38.885 38.460 -1.136 0.000 1.253 52 Y HN 0.004 nan 8.280 nan 0.000 0.529 53 K N 2.572 123.000 120.400 0.047 0.000 2.292 53 K HA 0.627 4.947 4.320 0.001 0.000 0.257 53 K C -1.572 175.193 176.600 0.274 0.000 0.940 53 K CA -0.796 55.556 56.287 0.109 0.000 0.811 53 K CB 2.302 34.800 32.500 -0.004 0.000 1.120 53 K HN 0.337 nan 8.250 nan 0.000 0.428 54 V N 2.970 123.037 119.914 0.254 0.000 2.531 54 V HA 0.327 4.448 4.120 0.001 0.000 0.301 54 V C -0.473 175.755 176.094 0.223 0.000 1.034 54 V CA -0.989 61.473 62.300 0.271 0.000 0.865 54 V CB 1.954 33.949 31.823 0.286 0.000 0.995 54 V HN 0.434 nan 8.190 nan 0.000 0.424 55 V N 5.498 125.549 119.914 0.228 0.000 2.357 55 V HA 0.450 4.571 4.120 0.001 0.000 0.284 55 V C -0.132 176.054 176.094 0.153 0.000 1.018 55 V CA -0.578 61.833 62.300 0.185 0.000 0.841 55 V CB 1.781 33.731 31.823 0.213 0.000 0.991 55 V HN 0.607 nan 8.190 nan 0.000 0.437 56 V N 4.387 124.376 119.914 0.124 0.000 2.427 56 V HA 0.506 4.626 4.120 0.001 0.000 0.286 56 V C 0.319 176.469 176.094 0.093 0.000 1.034 56 V CA -0.092 62.266 62.300 0.097 0.000 0.893 56 V CB 2.103 33.965 31.823 0.066 0.000 0.982 56 V HN 0.949 nan 8.190 nan 0.000 0.452 57 T N 6.594 121.208 114.554 0.101 0.000 2.807 57 T HA 0.650 5.001 4.350 0.001 0.000 0.279 57 T C -0.304 174.460 174.700 0.107 0.000 0.993 57 T CA -0.232 61.943 62.100 0.125 0.000 0.970 57 T CB 1.126 70.122 68.868 0.212 0.000 0.950 57 T HN 0.626 nan 8.240 nan 0.000 0.441 58 I N 1.183 121.810 120.570 0.094 0.000 2.797 58 I HA 0.779 4.949 4.170 0.001 0.000 0.307 58 I C -0.671 175.551 176.117 0.175 0.000 1.033 58 I CA -1.222 60.145 61.300 0.112 0.000 1.071 58 I CB 2.333 40.371 38.000 0.063 0.000 1.255 58 I HN 0.875 nan 8.210 nan 0.000 0.445 59 H N 1.385 120.459 119.070 0.007 0.000 2.895 59 H HA 0.941 5.497 4.556 0.000 0.000 0.373 59 H C -0.594 174.711 175.328 -0.038 0.000 1.174 59 H CA -0.983 55.033 56.048 -0.053 0.000 1.144 59 H CB 2.392 32.061 29.762 -0.156 0.000 1.793 59 H HN 1.115 nan 8.280 nan 0.000 0.551 60 G N 0.931 109.687 108.800 -0.073 0.000 2.321 60 G HA2 0.183 4.143 3.960 0.001 0.000 0.296 60 G HA3 0.183 4.143 3.960 0.001 0.000 0.296 60 G C -1.584 173.268 174.900 -0.079 0.000 1.287 60 G CA -1.109 43.911 45.100 -0.133 0.000 0.846 60 G HN 0.695 nan 8.290 nan 0.000 0.508 61 E N -0.511 119.648 120.200 -0.068 0.000 2.373 61 E HA 0.400 4.750 4.350 0.001 0.000 0.263 61 E C -0.150 176.435 176.600 -0.026 0.000 1.073 61 E CA -0.297 56.076 56.400 -0.045 0.000 0.894 61 E CB 1.807 31.482 29.700 -0.041 0.000 1.008 61 E HN 0.320 nan 8.360 nan 0.000 0.420 62 I N 2.230 122.788 120.570 -0.020 0.000 2.396 62 I HA -0.016 4.155 4.170 0.001 0.000 0.289 62 I C 0.703 176.814 176.117 -0.010 0.000 1.056 62 I CA -0.176 61.118 61.300 -0.010 0.000 1.365 62 I CB 0.357 38.352 38.000 -0.008 0.000 1.407 62 I HN 0.429 nan 8.210 nan 0.000 0.509 63 D N 9.637 130.034 120.400 -0.006 0.000 2.458 63 D HA 0.016 4.656 4.640 0.001 0.000 0.243 63 D C -1.399 174.899 176.300 -0.004 0.000 1.146 63 D CA -1.161 52.836 54.000 -0.005 0.000 0.877 63 D CB 1.571 42.370 40.800 -0.001 0.000 1.176 63 D HN 0.336 nan 8.370 nan 0.000 0.461 64 P HA -0.090 nan 4.420 nan 0.000 0.226 64 P C 1.290 178.588 177.300 -0.003 0.000 1.153 64 P CA 0.419 63.516 63.100 -0.004 0.000 0.777 64 P CB 0.604 32.300 31.700 -0.005 0.000 0.794 65 V N 0.487 120.400 119.914 -0.002 0.000 2.490 65 V HA -0.073 4.047 4.120 0.001 0.000 0.238 65 V C 2.820 178.914 176.094 -0.000 0.000 1.056 65 V CA 2.315 64.614 62.300 -0.001 0.000 1.075 65 V CB -1.441 30.381 31.823 -0.001 0.000 0.746 65 V HN 0.217 nan 8.190 nan 0.000 0.479 66 T N -1.890 112.665 114.554 0.001 0.000 3.043 66 T HA 0.169 4.520 4.350 0.001 0.000 0.263 66 T C 1.581 176.283 174.700 0.003 0.000 1.094 66 T CA 1.090 63.192 62.100 0.002 0.000 1.127 66 T CB 0.228 69.098 68.868 0.003 0.000 0.905 66 T HN 1.131 nan 8.240 nan 0.000 0.490 67 G N 1.516 110.317 108.800 0.002 0.000 2.147 67 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 67 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 67 G C -0.093 174.810 174.900 0.005 0.000 1.005 67 G CA 0.432 45.533 45.100 0.002 0.000 0.713 67 G HN 0.618 nan 8.290 nan 0.000 0.515 68 M N -0.711 118.892 119.600 0.006 0.000 2.528 68 M HA 0.478 4.959 4.480 0.001 0.000 0.321 68 M C 1.466 177.772 176.300 0.010 0.000 1.153 68 M CA -0.969 54.338 55.300 0.011 0.000 0.951 68 M CB 2.123 34.731 32.600 0.014 0.000 1.705 68 M HN -0.135 nan 8.290 nan 0.000 0.451 69 V N 1.381 121.303 119.914 0.014 0.000 2.407 69 V HA 0.059 4.180 4.120 0.001 0.000 0.245 69 V C 0.528 176.635 176.094 0.021 0.000 1.041 69 V CA 1.337 63.645 62.300 0.013 0.000 1.040 69 V CB 0.105 31.939 31.823 0.019 0.000 0.671 69 V HN 0.855 nan 8.190 nan 0.000 0.455 70 M N -0.366 119.254 119.600 0.033 0.000 2.413 70 M HA 0.380 4.860 4.480 0.001 0.000 0.287 70 M C -1.381 174.948 176.300 0.049 0.000 1.186 70 M CA -0.567 54.763 55.300 0.050 0.000 0.927 70 M CB 1.791 34.434 32.600 0.071 0.000 1.715 70 M HN 0.101 nan 8.290 nan 0.000 0.478 71 N N 3.912 122.640 118.700 0.047 0.000 2.452 71 N HA 0.069 4.809 4.740 0.001 0.000 0.266 71 N C 0.762 176.294 175.510 0.038 0.000 1.209 71 N CA -0.022 53.047 53.050 0.032 0.000 0.929 71 N CB 0.729 39.227 38.487 0.018 0.000 1.063 71 N HN 0.797 nan 8.380 nan 0.000 0.472 72 L N 3.254 124.496 121.223 0.033 0.000 2.129 72 L HA -0.194 4.146 4.340 0.001 0.000 0.212 72 L C 1.913 178.797 176.870 0.023 0.000 1.087 72 L CA 1.488 56.350 54.840 0.036 0.000 0.757 72 L CB -1.427 40.650 42.059 0.030 0.000 0.896 72 L HN 0.586 nan 8.230 nan 0.000 0.434 73 T N -0.478 114.079 114.554 0.005 0.000 2.684 73 T HA -0.174 4.176 4.350 0.001 0.000 0.267 73 T C 1.437 176.106 174.700 -0.051 0.000 1.036 73 T CA 1.605 63.694 62.100 -0.019 0.000 1.148 73 T CB -0.092 68.761 68.868 -0.024 0.000 0.863 73 T HN 0.333 nan 8.240 nan 0.000 0.436 74 D N 0.719 121.087 120.400 -0.052 0.000 2.149 74 D HA -0.001 4.639 4.640 0.001 0.000 0.201 74 D C 1.993 178.247 176.300 -0.077 0.000 0.972 74 D CA 0.379 54.289 54.000 -0.150 0.000 0.835 74 D CB -0.460 40.300 40.800 -0.066 0.000 0.966 74 D HN 0.174 nan 8.370 nan 0.000 0.476 75 L N 1.326 122.616 121.223 0.112 0.000 2.046 75 L HA -0.142 4.198 4.340 0.001 0.000 0.208 75 L C 1.851 178.794 176.870 0.123 0.000 1.077 75 L CA 1.777 56.741 54.840 0.207 0.000 0.747 75 L CB -0.365 41.774 42.059 0.132 0.000 0.896 75 L HN -0.150 nan 8.230 nan 0.000 0.432 76 K N -0.434 119.994 120.400 0.046 0.000 2.032 76 K HA -0.188 4.132 4.320 0.001 0.000 0.209 76 K C 1.951 178.550 176.600 -0.002 0.000 1.048 76 K CA 1.937 58.240 56.287 0.027 0.000 0.927 76 K CB -0.237 32.269 32.500 0.010 0.000 0.712 76 K HN 0.447 nan 8.250 nan 0.000 0.441 77 E N -0.129 120.025 120.200 -0.078 0.000 2.058 77 E HA -0.206 4.144 4.350 0.001 0.000 0.194 77 E C 1.987 178.524 176.600 -0.105 0.000 0.997 77 E CA 1.428 57.743 56.400 -0.141 0.000 0.801 77 E CB -0.201 29.338 29.700 -0.267 0.000 0.746 77 E HN 0.320 nan 8.360 nan 0.000 0.450 78 Y N 0.403 120.690 120.300 -0.022 0.000 2.181 78 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 78 Y C 2.340 178.217 175.900 -0.039 0.000 1.146 78 Y CA 1.166 59.243 58.100 -0.037 0.000 1.164 78 Y CB -0.374 38.059 38.460 -0.046 0.000 0.982 78 Y HN 0.035 nan 8.280 nan 0.000 0.515 79 M N -0.839 118.847 119.600 0.143 0.000 2.229 79 M HA -0.176 4.304 4.480 0.001 0.000 0.264 79 M C 2.083 178.409 176.300 0.044 0.000 1.063 79 M CA 1.316 56.662 55.300 0.077 0.000 1.114 79 M CB -0.231 32.418 32.600 0.081 0.000 1.387 79 M HN 0.144 nan 8.290 nan 0.000 0.420 80 E N 0.649 120.869 120.200 0.034 0.000 2.051 80 E HA -0.232 4.119 4.350 0.001 0.000 0.192 80 E C 1.810 178.414 176.600 0.007 0.000 0.991 80 E CA 1.622 58.033 56.400 0.018 0.000 0.799 80 E CB -0.143 29.560 29.700 0.005 0.000 0.748 80 E HN 0.498 nan 8.360 nan 0.000 0.449 81 E N 0.392 120.598 120.200 0.010 0.000 2.072 81 E HA -0.090 4.260 4.350 0.001 0.000 0.191 81 E C 1.700 178.295 176.600 -0.008 0.000 0.985 81 E CA 1.588 57.991 56.400 0.005 0.000 0.801 81 E CB -0.184 29.526 29.700 0.017 0.000 0.750 81 E HN 0.154 nan 8.360 nan 0.000 0.452 82 A N -0.593 122.221 122.820 -0.010 0.000 2.081 82 A HA 0.207 4.528 4.320 0.001 0.000 0.214 82 A C 1.949 179.494 177.584 -0.066 0.000 1.158 82 A CA 0.740 52.741 52.037 -0.060 0.000 0.724 82 A CB -0.053 18.897 19.000 -0.084 0.000 0.826 82 A HN 0.334 nan 8.150 nan 0.000 0.463 83 I N -2.053 118.487 120.570 -0.050 0.000 3.534 83 I HA 0.020 4.191 4.170 0.001 0.000 0.251 83 I C 2.192 178.206 176.117 -0.171 0.000 1.136 83 I CA 0.127 61.362 61.300 -0.109 0.000 1.475 83 I CB -0.269 37.700 38.000 -0.051 0.000 1.526 83 I HN 0.057 nan 8.210 nan 0.000 0.454 84 M N 1.506 121.065 119.600 -0.069 0.000 2.065 84 M HA -0.177 4.303 4.480 0.001 0.000 0.259 84 M C 2.211 178.490 176.300 -0.034 0.000 1.069 84 M CA 1.949 57.229 55.300 -0.033 0.000 1.110 84 M CB -1.315 31.306 32.600 0.034 0.000 1.328 84 M HN 0.132 nan 8.290 nan 0.000 0.405 85 K N -0.273 120.117 120.400 -0.017 0.000 2.009 85 K HA -0.137 4.183 4.320 0.001 0.000 0.210 85 K C -0.305 176.287 176.600 -0.012 0.000 1.049 85 K CA 1.562 57.847 56.287 -0.003 0.000 0.929 85 K CB -1.464 31.037 32.500 0.003 0.000 0.714 85 K HN 0.332 nan 8.250 nan 0.000 0.440 86 P HA -0.076 nan 4.420 nan 0.000 0.222 86 P C 1.138 178.393 177.300 -0.075 0.000 1.153 86 P CA 1.264 64.364 63.100 0.001 0.000 0.798 86 P CB 0.207 31.963 31.700 0.094 0.000 0.796 87 L N -1.503 119.597 121.223 -0.205 0.000 2.609 87 L HA 0.258 4.598 4.340 0.001 0.000 0.230 87 L C 0.840 177.557 176.870 -0.255 0.000 1.064 87 L CA -0.182 54.424 54.840 -0.390 0.000 0.873 87 L CB -0.389 41.108 42.059 -0.938 0.000 1.139 87 L HN -0.139 nan 8.230 nan 0.000 0.490 88 D N 0.299 120.623 120.400 -0.126 0.000 2.417 88 D HA 0.029 4.670 4.640 0.001 0.000 0.250 88 D C 0.101 176.486 176.300 0.142 0.000 1.166 88 D CA 0.422 54.478 54.000 0.093 0.000 0.881 88 D CB 0.168 41.062 40.800 0.157 0.000 1.164 88 D HN 0.154 nan 8.370 nan 0.000 0.467 89 H N 1.109 120.263 119.070 0.140 0.000 2.770 89 H HA -0.159 4.397 4.556 0.001 0.000 0.309 89 H C -0.449 174.912 175.328 0.056 0.000 1.206 89 H CA 0.973 57.074 56.048 0.088 0.000 1.147 89 H CB -0.517 29.282 29.762 0.063 0.000 1.422 89 H HN 0.192 nan 8.280 nan 0.000 0.420 90 K N 0.614 121.062 120.400 0.079 0.000 2.400 90 K HA 0.388 4.708 4.320 0.001 0.000 0.246 90 K C 0.059 176.670 176.600 0.019 0.000 0.995 90 K CA -1.007 55.305 56.287 0.042 0.000 0.840 90 K CB 1.448 33.949 32.500 0.001 0.000 1.293 90 K HN 0.183 nan 8.250 nan 0.000 0.445 91 N N 2.520 121.223 118.700 0.006 0.000 2.457 91 N HA 0.050 4.791 4.740 0.001 0.000 0.250 91 N C 0.681 176.168 175.510 -0.039 0.000 0.982 91 N CA -0.185 52.860 53.050 -0.009 0.000 0.941 91 N CB 0.729 39.216 38.487 0.000 0.000 1.120 91 N HN 0.285 nan 8.380 nan 0.000 0.505 92 L N 3.260 124.423 121.223 -0.100 0.000 1.990 92 L HA -0.196 4.145 4.340 0.001 0.000 0.213 92 L C 1.699 178.508 176.870 -0.102 0.000 1.072 92 L CA 1.759 56.460 54.840 -0.232 0.000 0.755 92 L CB -0.517 41.233 42.059 -0.515 0.000 0.889 92 L HN 0.610 nan 8.230 nan 0.000 0.432 93 D N -1.259 119.114 120.400 -0.045 0.000 2.224 93 D HA -0.093 4.547 4.640 0.001 0.000 0.205 93 D C 2.213 178.550 176.300 0.062 0.000 0.965 93 D CA 0.999 55.030 54.000 0.051 0.000 0.852 93 D CB 0.271 41.087 40.800 0.028 0.000 0.947 93 D HN 0.356 nan 8.370 nan 0.000 0.494 94 L N 0.145 121.388 121.223 0.032 0.000 2.575 94 L HA 0.098 4.438 4.340 0.001 0.000 0.228 94 L C 1.315 178.208 176.870 0.037 0.000 1.075 94 L CA 0.336 55.196 54.840 0.032 0.000 0.867 94 L CB 0.381 42.450 42.059 0.016 0.000 1.097 94 L HN -0.256 nan 8.230 nan 0.000 0.485 95 D N -0.207 120.213 120.400 0.033 0.000 2.366 95 D HA 0.057 4.698 4.640 0.001 0.000 0.205 95 D C 0.491 176.820 176.300 0.048 0.000 1.022 95 D CA 0.623 54.644 54.000 0.034 0.000 0.868 95 D CB 1.335 42.148 40.800 0.021 0.000 0.953 95 D HN 0.042 nan 8.370 nan 0.000 0.514 96 V N 0.976 120.936 119.914 0.077 0.000 2.326 96 V HA 0.274 4.394 4.120 0.001 0.000 0.281 96 V C -2.015 174.166 176.094 0.145 0.000 1.015 96 V CA -1.970 60.394 62.300 0.106 0.000 0.823 96 V CB 2.293 34.153 31.823 0.063 0.000 1.009 96 V HN -0.265 nan 8.190 nan 0.000 0.436 97 P HA -0.261 nan 4.420 nan 0.000 0.219 97 P C 1.245 178.589 177.300 0.073 0.000 1.158 97 P CA 2.187 65.340 63.100 0.088 0.000 0.895 97 P CB -0.046 31.704 31.700 0.084 0.000 0.792 98 Y N -1.033 119.228 120.300 -0.065 0.000 2.241 98 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 98 Y C 1.543 177.206 175.900 -0.396 0.000 1.166 98 Y CA 1.525 59.488 58.100 -0.228 0.000 1.203 98 Y CB -0.803 37.503 38.460 -0.257 0.000 0.977 98 Y HN -0.123 nan 8.280 nan 0.000 0.529 99 F N -0.691 119.305 119.950 0.076 0.000 2.692 99 F HA 0.261 4.788 4.527 0.000 0.000 0.303 99 F C 2.033 177.817 175.800 -0.026 0.000 1.114 99 F CA 0.300 58.304 58.000 0.007 0.000 1.361 99 F CB -0.670 38.335 39.000 0.008 0.000 1.063 99 F HN 0.116 nan 8.300 nan 0.000 0.550 100 A N 0.576 123.430 122.820 0.057 0.000 1.933 100 A HA -0.191 4.129 4.320 0.001 0.000 0.218 100 A C 1.231 178.826 177.584 0.018 0.000 1.175 100 A CA 2.089 54.149 52.037 0.039 0.000 0.628 100 A CB -0.536 18.470 19.000 0.008 0.000 0.814 100 A HN 0.410 nan 8.150 nan 0.000 0.444 101 D N -2.233 118.141 120.400 -0.043 0.000 2.740 101 D HA 0.390 5.030 4.640 0.001 0.000 0.301 101 D C -0.655 175.601 176.300 -0.072 0.000 1.408 101 D CA -0.277 53.697 54.000 -0.043 0.000 0.808 101 D CB 0.013 40.777 40.800 -0.061 0.000 1.128 101 D HN 0.020 nan 8.370 nan 0.000 0.465 102 V N 0.712 120.599 119.914 -0.045 0.000 2.569 102 V HA 0.273 4.393 4.120 0.001 0.000 0.301 102 V C 0.183 176.386 176.094 0.181 0.000 1.044 102 V CA -1.100 61.189 62.300 -0.018 0.000 0.874 102 V CB 2.170 33.852 31.823 -0.236 0.000 1.002 102 V HN 0.062 nan 8.190 nan 0.000 0.424 103 V N 4.348 124.352 119.914 0.150 0.000 2.617 103 V HA 0.019 4.140 4.120 0.001 0.000 0.304 103 V C 1.331 177.565 176.094 0.234 0.000 1.040 103 V CA 0.652 63.034 62.300 0.135 0.000 1.149 103 V CB 1.507 33.379 31.823 0.082 0.000 0.914 103 V HN 1.103 nan 8.190 nan 0.000 0.487 104 S N 2.316 118.114 115.700 0.164 0.000 3.227 104 S HA 0.066 4.537 4.470 0.001 0.000 0.249 104 S C 0.681 175.348 174.600 0.113 0.000 1.322 104 S CA -0.208 58.023 58.200 0.052 0.000 1.253 104 S CB -1.048 61.982 63.200 -0.283 0.000 1.076 104 S HN 0.972 nan 8.310 nan 0.000 0.471 105 T N -1.424 113.217 114.554 0.146 0.000 2.748 105 T HA 0.134 4.484 4.350 0.001 0.000 0.304 105 T C 1.408 176.186 174.700 0.129 0.000 1.041 105 T CA 0.008 62.195 62.100 0.145 0.000 1.033 105 T CB 0.068 69.017 68.868 0.135 0.000 0.995 105 T HN 0.260 nan 8.240 nan 0.000 0.536 106 T N 0.796 115.423 114.554 0.122 0.000 2.788 106 T HA -0.087 4.263 4.350 0.001 0.000 0.268 106 T C 1.843 176.598 174.700 0.091 0.000 1.044 106 T CA 1.679 63.847 62.100 0.113 0.000 1.139 106 T CB -0.416 68.500 68.868 0.079 0.000 0.867 106 T HN 0.730 nan 8.240 nan 0.000 0.454 107 E N 1.457 121.701 120.200 0.073 0.000 2.038 107 E HA -0.108 4.243 4.350 0.001 0.000 0.195 107 E C 2.275 178.893 176.600 0.030 0.000 1.000 107 E CA 1.075 57.494 56.400 0.032 0.000 0.803 107 E CB -0.197 29.518 29.700 0.024 0.000 0.750 107 E HN 0.304 nan 8.360 nan 0.000 0.448 108 N N -0.210 118.561 118.700 0.119 0.000 2.331 108 N HA -0.081 4.660 4.740 0.001 0.000 0.180 108 N C 1.648 177.350 175.510 0.321 0.000 1.019 108 N CA 0.541 53.724 53.050 0.221 0.000 0.881 108 N CB -0.007 38.689 38.487 0.349 0.000 0.972 108 N HN 0.023 nan 8.380 nan 0.000 0.435 109 V N 1.226 121.295 119.914 0.258 0.000 2.379 109 V HA -0.124 3.997 4.120 0.001 0.000 0.245 109 V C 2.368 178.584 176.094 0.203 0.000 1.044 109 V CA 1.624 64.064 62.300 0.233 0.000 1.036 109 V CB -0.814 31.007 31.823 -0.003 0.000 0.664 109 V HN 0.252 nan 8.190 nan 0.000 0.453 110 A N -0.112 122.791 122.820 0.138 0.000 1.877 110 A HA -0.161 4.160 4.320 0.001 0.000 0.216 110 A C 2.395 180.056 177.584 0.128 0.000 1.186 110 A CA 2.095 54.219 52.037 0.144 0.000 0.620 110 A CB -0.703 18.367 19.000 0.117 0.000 0.822 110 A HN 0.321 nan 8.150 nan 0.000 0.443 111 V N -1.299 118.573 119.914 -0.070 0.000 2.295 111 V HA -0.298 3.822 4.120 0.001 0.000 0.246 111 V C 2.368 178.458 176.094 -0.007 0.000 1.049 111 V CA 2.179 64.365 62.300 -0.190 0.000 1.024 111 V CB -1.070 30.559 31.823 -0.323 0.000 0.648 111 V HN 0.728 nan 8.190 nan 0.000 0.447 112 Y N 0.507 120.682 120.300 -0.208 0.000 2.128 112 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 112 Y C 2.261 178.035 175.900 -0.209 0.000 1.154 112 Y CA 1.934 59.748 58.100 -0.476 0.000 1.149 112 Y CB -0.214 37.909 38.460 -0.562 0.000 0.976 112 Y HN 0.181 nan 8.280 nan 0.000 0.505 113 I N -0.805 119.776 120.570 0.018 0.000 2.252 113 I HA -0.319 3.851 4.170 0.001 0.000 0.245 113 I C 2.501 178.602 176.117 -0.027 0.000 1.102 113 I CA 1.290 62.573 61.300 -0.029 0.000 1.385 113 I CB -0.673 37.397 38.000 0.116 0.000 1.064 113 I HN 0.528 nan 8.210 nan 0.000 0.414 114 W N 2.647 123.922 121.300 -0.042 0.000 2.317 114 W HA -0.247 4.413 4.660 0.001 0.000 0.318 114 W C 2.224 178.697 176.519 -0.078 0.000 1.227 114 W CA 1.982 59.332 57.345 0.008 0.000 1.269 114 W CB -0.327 29.267 29.460 0.223 0.000 1.155 114 W HN 0.224 nan 8.180 nan 0.000 0.484 115 E N 0.037 120.289 120.200 0.087 0.000 2.085 115 E HA -0.258 4.092 4.350 0.001 0.000 0.194 115 E C 1.779 178.241 176.600 -0.229 0.000 0.994 115 E CA 1.531 57.901 56.400 -0.050 0.000 0.801 115 E CB -0.510 29.151 29.700 -0.066 0.000 0.743 115 E HN 0.214 nan 8.360 nan 0.000 0.453 116 N N 0.905 119.388 118.700 -0.363 0.000 2.069 116 N HA -0.137 4.603 4.740 0.001 0.000 0.191 116 N C 1.896 177.255 175.510 -0.252 0.000 1.031 116 N CA 0.921 53.760 53.050 -0.350 0.000 0.852 116 N CB -0.301 37.913 38.487 -0.456 0.000 1.018 116 N HN 0.113 nan 8.380 nan 0.000 0.423 117 L N 0.672 121.730 121.223 -0.274 0.000 2.046 117 L HA -0.153 4.187 4.340 0.001 0.000 0.208 117 L C 2.343 179.004 176.870 -0.348 0.000 1.077 117 L CA 0.950 55.613 54.840 -0.294 0.000 0.747 117 L CB -0.362 41.495 42.059 -0.337 0.000 0.896 117 L HN 0.164 nan 8.230 nan 0.000 0.432 118 Q N -0.000 119.562 119.800 -0.397 0.000 2.096 118 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 118 Q C 2.302 178.177 176.000 -0.209 0.000 0.982 118 Q CA 1.523 57.126 55.803 -0.334 0.000 0.850 118 Q CB -0.333 28.243 28.738 -0.270 0.000 0.901 118 Q HN 0.443 nan 8.270 nan 0.000 0.422 119 R N -0.381 120.017 120.500 -0.170 0.000 2.152 119 R HA -0.121 4.219 4.340 0.001 0.000 0.232 119 R C 1.630 177.870 176.300 -0.100 0.000 1.117 119 R CA 0.769 56.802 56.100 -0.112 0.000 0.981 119 R CB 0.145 30.385 30.300 -0.100 0.000 0.870 119 R HN 0.125 nan 8.270 nan 0.000 0.451 120 L N -0.584 120.556 121.223 -0.137 0.000 2.362 120 L HA 0.125 4.465 4.340 0.001 0.000 0.204 120 L C 0.396 177.117 176.870 -0.249 0.000 1.060 120 L CA 0.623 55.405 54.840 -0.096 0.000 0.827 120 L CB -0.674 41.389 42.059 0.007 0.000 1.027 120 L HN -0.015 nan 8.230 nan 0.000 0.474 121 L N 0.257 121.214 121.223 -0.444 0.000 2.464 121 L HA 0.253 4.593 4.340 0.001 0.000 0.264 121 L C -1.754 174.947 176.870 -0.282 0.000 1.199 121 L CA -1.577 52.929 54.840 -0.557 0.000 0.818 121 L CB -0.991 40.749 42.059 -0.533 0.000 1.102 121 L HN -0.034 nan 8.230 nan 0.000 0.473 122 P HA 0.084 nan 4.420 nan 0.000 0.269 122 P C -0.744 176.497 177.300 -0.098 0.000 1.209 122 P CA -0.451 62.585 63.100 -0.107 0.000 0.776 122 P CB 0.424 32.081 31.700 -0.070 0.000 0.876 123 V N 2.987 122.863 119.914 -0.064 0.000 2.644 123 V HA 0.137 4.257 4.120 0.001 0.000 0.305 123 V C 1.706 177.784 176.094 -0.027 0.000 1.053 123 V CA 1.935 64.209 62.300 -0.044 0.000 1.186 123 V CB -0.506 31.303 31.823 -0.024 0.000 0.895 123 V HN 1.051 nan 8.190 nan 0.000 0.490 124 G N 3.726 112.526 108.800 -0.000 0.000 2.179 124 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 124 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 124 G C 0.967 175.925 174.900 0.098 0.000 0.977 124 G CA 0.613 45.746 45.100 0.055 0.000 0.641 124 G HN 1.329 nan 8.290 nan 0.000 0.533 125 A N -0.549 122.284 122.820 0.022 0.000 1.873 125 A HA 0.469 4.789 4.320 0.001 0.000 0.215 125 A C 1.391 179.045 177.584 0.117 0.000 1.186 125 A CA 1.589 53.653 52.037 0.045 0.000 0.616 125 A CB -0.123 18.831 19.000 -0.076 0.000 0.823 125 A HN 1.281 nan 8.150 nan 0.000 0.442 126 L N -0.776 120.409 121.223 -0.064 0.000 2.462 126 L HA 0.224 4.565 4.340 0.001 0.000 0.272 126 L C 0.557 177.388 176.870 -0.065 0.000 1.166 126 L CA 0.398 55.118 54.840 -0.201 0.000 0.880 126 L CB 0.532 42.217 42.059 -0.623 0.000 1.142 126 L HN 0.430 nan 8.230 nan 0.000 0.473 127 Y N 4.967 125.146 120.300 -0.203 0.000 2.609 127 Y HA 0.362 4.912 4.550 0.000 0.000 0.281 127 Y C 0.453 176.398 175.900 0.075 0.000 1.132 127 Y CA 0.243 58.187 58.100 -0.259 0.000 1.264 127 Y CB 0.433 38.521 38.460 -0.621 0.000 1.325 127 Y HN 0.605 nan 8.280 nan 0.000 0.514 128 K N 0.392 120.816 120.400 0.040 0.000 2.568 128 K HA 0.581 4.901 4.320 0.001 0.000 0.273 128 K C -2.324 174.389 176.600 0.188 0.000 0.951 128 K CA -0.761 55.557 56.287 0.052 0.000 0.854 128 K CB 2.263 34.694 32.500 -0.116 0.000 1.424 128 K HN -0.200 nan 8.250 nan 0.000 0.427 129 V N 3.398 123.455 119.914 0.240 0.000 2.443 129 V HA 0.396 4.517 4.120 0.001 0.000 0.293 129 V C -0.891 175.298 176.094 0.159 0.000 1.021 129 V CA -0.741 61.702 62.300 0.238 0.000 0.848 129 V CB 1.629 33.679 31.823 0.378 0.000 0.998 129 V HN 0.683 nan 8.190 nan 0.000 0.424 130 K N 4.062 124.536 120.400 0.124 0.000 2.323 130 K HA 0.787 5.107 4.320 0.001 0.000 0.259 130 K C -1.602 175.040 176.600 0.071 0.000 0.947 130 K CA -0.478 55.836 56.287 0.045 0.000 0.819 130 K CB 2.022 34.533 32.500 0.018 0.000 1.109 130 K HN 0.467 nan 8.250 nan 0.000 0.429 131 V N 5.153 125.071 119.914 0.007 0.000 2.444 131 V HA 0.305 4.426 4.120 0.001 0.000 0.294 131 V C -1.241 174.836 176.094 -0.027 0.000 1.022 131 V CA -0.845 61.512 62.300 0.095 0.000 0.850 131 V CB 1.001 32.918 31.823 0.157 0.000 0.992 131 V HN 0.651 nan 8.190 nan 0.000 0.426 132 Y N 2.635 122.969 120.300 0.057 0.000 2.454 132 Y HA 0.266 4.816 4.550 0.000 0.000 0.345 132 Y C 1.322 177.166 175.900 -0.094 0.000 0.970 132 Y CA -0.267 57.824 58.100 -0.015 0.000 1.204 132 Y CB 1.192 39.636 38.460 -0.028 0.000 1.122 132 Y HN 0.769 nan 8.280 nan 0.000 0.514 133 E N 1.824 121.982 120.200 -0.070 0.000 2.072 133 E HA -0.075 4.275 4.350 0.001 0.000 0.190 133 E C 0.343 176.649 176.600 -0.490 0.000 0.982 133 E CA 1.268 57.415 56.400 -0.422 0.000 0.803 133 E CB 0.461 29.913 29.700 -0.414 0.000 0.755 133 E HN 0.717 nan 8.360 nan 0.000 0.453 134 T N -3.060 111.368 114.554 -0.209 0.000 2.778 134 T HA 0.163 4.513 4.350 0.001 0.000 0.293 134 T C 0.157 174.870 174.700 0.022 0.000 1.144 134 T CA -0.572 61.463 62.100 -0.108 0.000 1.010 134 T CB 1.065 69.884 68.868 -0.082 0.000 1.325 134 T HN -0.213 nan 8.240 nan 0.000 0.515 135 D N 0.604 121.018 120.400 0.024 0.000 2.218 135 D HA -0.062 4.578 4.640 0.001 0.000 0.204 135 D C 1.251 177.614 176.300 0.105 0.000 0.976 135 D CA 1.089 55.130 54.000 0.069 0.000 0.853 135 D CB -0.072 40.737 40.800 0.015 0.000 0.939 135 D HN 0.507 nan 8.370 nan 0.000 0.481 136 N N 0.254 118.985 118.700 0.053 0.000 2.254 136 N HA 0.025 4.765 4.740 0.001 0.000 0.190 136 N C -0.447 175.073 175.510 0.017 0.000 1.107 136 N CA 0.025 53.098 53.050 0.038 0.000 0.869 136 N CB 0.399 38.897 38.487 0.020 0.000 0.983 136 N HN 0.233 nan 8.380 nan 0.000 0.487 137 N N 0.844 119.545 118.700 0.001 0.000 2.483 137 N HA 0.468 5.208 4.740 0.001 0.000 0.267 137 N C -1.118 174.354 175.510 -0.064 0.000 0.998 137 N CA -0.300 52.731 53.050 -0.031 0.000 0.918 137 N CB 1.827 40.285 38.487 -0.048 0.000 1.215 137 N HN -0.068 nan 8.380 nan 0.000 0.500 138 I N 1.564 122.073 120.570 -0.102 0.000 2.545 138 I HA 0.486 4.657 4.170 0.001 0.000 0.292 138 I C -0.720 175.310 176.117 -0.145 0.000 1.040 138 I CA -1.140 60.027 61.300 -0.222 0.000 1.068 138 I CB 2.225 39.999 38.000 -0.377 0.000 1.251 138 I HN 0.086 nan 8.210 nan 0.000 0.424 139 V N 6.116 125.952 119.914 -0.130 0.000 2.604 139 V HA 0.478 4.599 4.120 0.001 0.000 0.305 139 V C -0.410 175.656 176.094 -0.046 0.000 1.043 139 V CA -0.700 61.568 62.300 -0.054 0.000 0.888 139 V CB 2.521 34.345 31.823 0.002 0.000 0.995 139 V HN 0.415 nan 8.190 nan 0.000 0.429 140 V N 5.000 124.900 119.914 -0.024 0.000 2.459 140 V HA 0.494 4.614 4.120 0.001 0.000 0.295 140 V C -1.244 174.873 176.094 0.039 0.000 1.029 140 V CA -0.676 61.617 62.300 -0.012 0.000 0.874 140 V CB 1.712 33.504 31.823 -0.052 0.000 0.985 140 V HN 0.755 nan 8.190 nan 0.000 0.438 141 Y N 4.109 124.337 120.300 -0.119 0.000 2.391 141 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 141 Y C 0.402 176.062 175.900 -0.400 0.000 0.965 141 Y CA -1.321 56.636 58.100 -0.239 0.000 1.067 141 Y CB 2.126 40.468 38.460 -0.195 0.000 1.199 141 Y HN 0.606 nan 8.280 nan 0.000 0.450 142 K N 3.688 123.355 120.400 -1.222 0.000 2.646 142 K HA 0.348 4.668 4.320 0.001 0.000 0.206 142 K C 0.736 176.294 176.600 -1.737 0.000 1.069 142 K CA 0.348 55.906 56.287 -1.214 0.000 1.067 142 K CB 0.743 32.821 32.500 -0.703 0.000 0.807 142 K HN 0.990 nan 8.250 nan 0.000 0.482 143 G N 1.537 108.605 108.800 -2.887 0.000 2.148 143 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 143 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 143 G C -0.165 174.252 174.900 -0.805 0.000 0.981 143 G CA 0.348 44.305 45.100 -1.906 0.000 0.670 143 G HN 0.429 nan 8.290 nan 0.000 0.528 144 E N 0.000 119.769 120.200 -0.718 0.000 2.725 144 E HA 0.000 4.350 4.350 0.001 0.000 0.291 144 E CA 0.000 56.236 56.400 -0.274 0.000 0.976 144 E CB 0.000 29.556 29.700 -0.239 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440