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 2vhn_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 2.202 122.635 120.400 0.056 0.000 2.322 2 K HA 0.268 4.588 4.320 0.000 0.000 0.283 2 K C 0.300 176.985 176.600 0.142 0.000 1.042 2 K CA 0.222 56.550 56.287 0.067 0.000 0.958 2 K CB 1.472 33.991 32.500 0.031 0.000 0.984 2 K HN 0.522 nan 8.250 nan 0.000 0.473 3 T N 2.401 117.046 114.554 0.152 0.000 5.430 3 T HA 0.213 4.563 4.350 0.000 0.000 0.400 3 T C 0.266 175.247 174.700 0.468 0.000 0.998 3 T CA 0.771 63.001 62.100 0.216 0.000 0.892 3 T CB -0.218 68.718 68.868 0.113 0.000 1.448 3 T HN 0.662 nan 8.240 nan 0.000 0.414 4 F N -1.605 118.355 119.950 0.016 0.000 2.183 4 F HA -0.056 4.471 4.527 0.000 0.000 0.318 4 F C -0.817 174.997 175.800 0.022 0.000 1.273 4 F CA -0.105 57.909 58.000 0.023 0.000 0.912 4 F CB -1.300 37.718 39.000 0.029 0.000 4.135 4 F HN 0.671 nan 8.300 nan 0.000 0.137 5 T N 3.169 117.155 114.554 -0.947 0.000 2.786 5 T HA 0.780 5.130 4.350 0.000 0.000 0.283 5 T C 0.036 173.889 174.700 -1.412 0.000 0.992 5 T CA 0.053 61.512 62.100 -1.069 0.000 0.954 5 T CB 0.580 69.204 68.868 -0.406 0.000 0.934 5 T HN 1.751 nan 8.240 nan 0.000 0.440 6 A N 4.543 126.552 122.820 -1.351 0.000 2.466 6 A HA 0.586 4.906 4.320 0.000 0.000 0.238 6 A C 0.379 177.879 177.584 -0.140 0.000 1.074 6 A CA -0.354 51.481 52.037 -0.337 0.000 0.774 6 A CB 0.187 19.234 19.000 0.077 0.000 1.015 6 A HN 0.819 nan 8.150 nan 0.000 0.498 7 K N 2.337 122.744 120.400 0.012 0.000 2.756 7 K HA 0.352 4.672 4.320 0.000 0.000 0.218 7 K C -2.883 173.687 176.600 -0.051 0.000 1.057 7 K CA -1.673 54.577 56.287 -0.062 0.000 1.056 7 K CB 0.411 32.862 32.500 -0.082 0.000 1.235 7 K HN 0.296 nan 8.250 nan 0.000 0.547 8 P HA -0.290 nan 4.420 nan 0.000 0.217 8 P C -0.019 177.266 177.300 -0.025 0.000 0.937 8 P CA 2.297 65.380 63.100 -0.029 0.000 1.028 8 P CB 0.165 31.829 31.700 -0.060 0.000 0.735 9 E N -2.807 117.356 120.200 -0.062 0.000 3.432 9 E HA 0.062 4.412 4.350 0.000 0.000 0.228 9 E C -0.356 176.191 176.600 -0.090 0.000 1.063 9 E CA 0.409 56.780 56.400 -0.048 0.000 1.389 9 E CB -1.460 28.229 29.700 -0.019 0.000 1.172 9 E HN 0.375 nan 8.360 nan 0.000 0.383 10 T N -2.323 112.132 114.554 -0.164 0.000 0.541 10 T HA -0.246 4.104 4.350 0.000 0.000 0.774 10 T C 0.671 175.270 174.700 -0.168 0.000 0.992 10 T CA 0.953 62.911 62.100 -0.237 0.000 4.077 10 T CB -1.044 67.681 68.868 -0.238 0.000 2.303 10 T HN 1.084 nan 8.240 nan 0.000 0.398 11 V N -1.084 118.723 119.914 -0.178 0.000 5.996 11 V HA 0.273 4.393 4.120 0.000 0.000 0.981 11 V C -0.597 175.405 176.094 -0.154 0.000 2.726 11 V CA 0.726 62.944 62.300 -0.135 0.000 4.930 11 V CB -0.128 31.630 31.823 -0.108 0.000 0.503 11 V HN 1.173 nan 8.190 nan 0.000 0.664 12 K N 1.391 121.674 120.400 -0.197 0.000 2.501 12 K HA 0.725 5.045 4.320 0.000 0.000 0.252 12 K C -0.863 175.597 176.600 -0.234 0.000 0.934 12 K CA -0.452 55.711 56.287 -0.206 0.000 0.797 12 K CB 2.668 35.060 32.500 -0.180 0.000 1.270 12 K HN 0.409 nan 8.250 nan 0.000 0.431 13 R N 1.484 121.811 120.500 -0.288 0.000 2.929 13 R HA 0.471 4.811 4.340 0.000 0.000 0.259 13 R C -0.882 175.138 176.300 -0.466 0.000 1.141 13 R CA -0.698 55.196 56.100 -0.344 0.000 0.991 13 R CB 1.267 31.300 30.300 -0.445 0.000 1.287 13 R HN 0.630 nan 8.270 nan 0.000 0.450 14 D N -1.819 118.284 120.400 -0.496 0.000 3.158 14 D HA 0.429 5.069 4.640 0.000 0.000 0.314 14 D C -0.982 175.213 176.300 -0.175 0.000 1.308 14 D CA -0.408 53.283 54.000 -0.516 0.000 1.001 14 D CB 0.924 41.731 40.800 0.012 0.000 1.389 14 D HN 0.610 nan 8.370 nan 0.000 0.595 15 W N -1.403 120.087 121.300 0.315 0.000 0.789 15 W HA 0.371 5.031 4.660 0.000 0.000 0.159 15 W C -1.281 175.424 176.519 0.310 0.000 0.670 15 W CA -0.735 56.762 57.345 0.254 0.000 0.759 15 W CB -1.825 27.700 29.460 0.108 0.000 0.748 15 W HN 0.120 nan 8.180 nan 0.000 0.369 16 Y N 1.681 122.263 120.300 0.469 0.000 2.379 16 Y HA 0.347 4.897 4.550 0.000 0.000 0.354 16 Y C 0.860 176.901 175.900 0.234 0.000 1.269 16 Y CA -0.678 57.600 58.100 0.297 0.000 1.532 16 Y CB -0.007 38.590 38.460 0.228 0.000 1.371 16 Y HN -0.230 nan 8.280 nan 0.000 0.666 17 V N 0.793 120.909 119.914 0.337 0.000 2.924 17 V HA 0.467 4.587 4.120 0.000 0.000 0.300 17 V C -1.322 174.890 176.094 0.197 0.000 1.227 17 V CA -0.910 61.545 62.300 0.259 0.000 0.954 17 V CB 2.304 34.263 31.823 0.227 0.000 1.055 17 V HN 0.454 nan 8.190 nan 0.000 0.429 18 V N 3.888 123.910 119.914 0.180 0.000 2.686 18 V HA 0.356 4.476 4.120 0.000 0.000 0.306 18 V C 0.468 176.632 176.094 0.117 0.000 1.065 18 V CA -0.351 62.030 62.300 0.135 0.000 0.894 18 V CB 2.189 34.088 31.823 0.127 0.000 1.004 18 V HN 1.064 nan 8.190 nan 0.000 0.424 19 D N 3.862 124.317 120.400 0.092 0.000 2.084 19 D HA -0.104 4.536 4.640 0.000 0.000 0.194 19 D C 1.266 177.609 176.300 0.073 0.000 0.990 19 D CA 1.972 56.020 54.000 0.080 0.000 0.826 19 D CB 0.179 41.013 40.800 0.057 0.000 0.971 19 D HN 1.177 nan 8.370 nan 0.000 0.453 20 A N -0.562 122.295 122.820 0.062 0.000 1.352 20 A HA -0.354 3.966 4.320 0.000 0.000 0.218 20 A C 2.137 179.745 177.584 0.040 0.000 0.487 20 A CA 3.776 55.844 52.037 0.052 0.000 1.103 20 A CB -2.760 16.273 19.000 0.055 0.000 1.465 20 A HN 0.906 nan 8.150 nan 0.000 0.721 21 T N 0.008 114.584 114.554 0.037 0.000 2.684 21 T HA -0.098 4.252 4.350 0.000 0.000 0.259 21 T C 1.955 176.669 174.700 0.024 0.000 1.086 21 T CA 2.639 64.755 62.100 0.026 0.000 1.155 21 T CB -1.876 67.005 68.868 0.022 0.000 0.848 21 T HN 2.537 nan 8.240 nan 0.000 0.464 22 G N 2.801 111.616 108.800 0.025 0.000 2.150 22 G HA2 0.271 4.231 3.960 0.000 0.000 0.250 22 G HA3 0.271 4.231 3.960 0.000 0.000 0.250 22 G C 0.048 174.962 174.900 0.023 0.000 1.179 22 G CA -0.219 44.895 45.100 0.023 0.000 0.934 22 G HN 0.958 nan 8.290 nan 0.000 0.453 23 K N 1.869 122.281 120.400 0.019 0.000 2.024 23 K HA 0.053 4.373 4.320 0.000 0.000 0.210 23 K C 1.147 177.759 176.600 0.021 0.000 1.181 23 K CA 0.760 57.058 56.287 0.020 0.000 1.234 23 K CB -0.618 31.892 32.500 0.016 0.000 1.179 23 K HN 0.387 nan 8.250 nan 0.000 0.230 24 T N -0.878 113.690 114.554 0.024 0.000 3.023 24 T HA 0.082 4.432 4.350 0.000 0.000 0.249 24 T C 0.278 174.993 174.700 0.024 0.000 1.050 24 T CA -0.283 61.831 62.100 0.024 0.000 1.088 24 T CB -0.446 68.438 68.868 0.027 0.000 0.946 24 T HN 0.491 nan 8.240 nan 0.000 0.480 25 L N 0.725 121.965 121.223 0.027 0.000 3.997 25 L HA -0.182 4.158 4.340 0.000 0.000 0.532 25 L C 1.148 178.034 176.870 0.027 0.000 1.004 25 L CA 0.808 55.666 54.840 0.030 0.000 0.791 25 L CB -2.339 39.738 42.059 0.029 0.000 0.365 25 L HN 0.725 nan 8.230 nan 0.000 0.983 26 G N 2.770 111.588 108.800 0.030 0.000 3.799 26 G HA2 -0.464 3.496 3.960 0.000 0.000 0.223 26 G HA3 -0.464 3.496 3.960 0.000 0.000 0.223 26 G C 1.334 176.246 174.900 0.020 0.000 1.534 26 G CA 1.025 46.139 45.100 0.025 0.000 1.480 26 G HN 0.884 nan 8.290 nan 0.000 0.698 27 R N 0.355 120.866 120.500 0.018 0.000 2.170 27 R HA 0.005 4.345 4.340 0.000 0.000 0.242 27 R C 2.587 178.899 176.300 0.019 0.000 1.145 27 R CA 1.386 57.496 56.100 0.015 0.000 0.984 27 R CB -0.574 29.735 30.300 0.015 0.000 0.869 27 R HN 0.601 nan 8.270 nan 0.000 0.455 28 L N 0.368 121.605 121.223 0.024 0.000 2.027 28 L HA -0.153 4.187 4.340 0.000 0.000 0.206 28 L C 2.302 179.188 176.870 0.027 0.000 1.074 28 L CA 1.572 56.429 54.840 0.029 0.000 0.745 28 L CB -0.621 41.459 42.059 0.034 0.000 0.898 28 L HN 0.149 nan 8.230 nan 0.000 0.433 29 A N 0.219 123.055 122.820 0.027 0.000 1.915 29 A HA -0.345 3.975 4.320 0.000 0.000 0.220 29 A C 2.282 179.876 177.584 0.018 0.000 1.198 29 A CA 3.066 55.118 52.037 0.026 0.000 0.647 29 A CB -1.374 17.640 19.000 0.023 0.000 0.825 29 A HN 0.695 nan 8.150 nan 0.000 0.456 30 T N -1.365 113.197 114.554 0.013 0.000 2.428 30 T HA -0.276 4.074 4.350 0.000 0.000 0.248 30 T C 1.457 176.160 174.700 0.006 0.000 1.284 30 T CA 1.919 64.023 62.100 0.007 0.000 1.217 30 T CB -0.750 68.122 68.868 0.006 0.000 0.864 30 T HN 0.459 nan 8.240 nan 0.000 0.402 31 E N 0.826 121.032 120.200 0.009 0.000 2.510 31 E HA 0.169 4.519 4.350 0.000 0.000 0.202 31 E C 1.717 178.320 176.600 0.005 0.000 1.072 31 E CA 0.028 56.432 56.400 0.006 0.000 0.883 31 E CB -0.428 29.280 29.700 0.014 0.000 0.818 31 E HN 0.538 nan 8.360 nan 0.000 0.548 32 L N -1.288 119.942 121.223 0.012 0.000 2.567 32 L HA 0.166 4.506 4.340 0.000 0.000 0.225 32 L C 1.488 178.365 176.870 0.011 0.000 1.119 32 L CA 0.433 55.283 54.840 0.016 0.000 0.871 32 L CB 0.168 42.245 42.059 0.029 0.000 1.036 32 L HN 0.200 nan 8.230 nan 0.000 0.459 33 A N -1.405 121.418 122.820 0.006 0.000 2.009 33 A HA 0.086 4.406 4.320 0.000 0.000 0.197 33 A C 2.080 179.655 177.584 -0.015 0.000 1.471 33 A CA -0.233 51.807 52.037 0.005 0.000 0.973 33 A CB -0.108 18.898 19.000 0.010 0.000 1.020 33 A HN 0.087 nan 8.150 nan 0.000 0.476 34 R N 0.547 121.036 120.500 -0.019 0.000 2.081 34 R HA -0.039 4.301 4.340 0.000 0.000 0.235 34 R C 1.877 178.149 176.300 -0.046 0.000 1.131 34 R CA 1.566 57.646 56.100 -0.033 0.000 0.960 34 R CB -0.556 29.732 30.300 -0.021 0.000 0.856 34 R HN 0.334 nan 8.270 nan 0.000 0.436 35 R N 0.394 120.870 120.500 -0.039 0.000 2.316 35 R HA 0.089 4.429 4.340 0.000 0.000 0.202 35 R C 1.757 178.017 176.300 -0.066 0.000 1.029 35 R CA 0.573 56.634 56.100 -0.065 0.000 1.018 35 R CB -0.444 29.805 30.300 -0.084 0.000 0.888 35 R HN 0.246 nan 8.270 nan 0.000 0.471 36 L N -1.248 119.951 121.223 -0.039 0.000 2.567 36 L HA 0.209 4.549 4.340 0.000 0.000 0.225 36 L C 2.000 178.853 176.870 -0.028 0.000 1.119 36 L CA 0.347 55.178 54.840 -0.014 0.000 0.871 36 L CB 0.053 42.116 42.059 0.008 0.000 1.036 36 L HN 0.115 nan 8.230 nan 0.000 0.459 37 R N -0.795 119.651 120.500 -0.090 0.000 2.086 37 R HA 0.327 4.667 4.340 0.000 0.000 0.194 37 R C -0.044 176.032 176.300 -0.374 0.000 1.312 37 R CA 0.696 56.670 56.100 -0.209 0.000 1.145 37 R CB 0.897 31.103 30.300 -0.157 0.000 1.050 37 R HN 0.103 nan 8.270 nan 0.000 0.479 38 G N 1.245 109.911 108.800 -0.222 0.000 1.882 38 G HA2 0.080 4.040 3.960 0.000 0.000 0.256 38 G HA3 0.080 4.040 3.960 0.000 0.000 0.256 38 G C -1.068 173.795 174.900 -0.061 0.000 2.065 38 G CA -0.638 44.366 45.100 -0.160 0.000 0.882 38 G HN 0.033 nan 8.290 nan 0.000 0.574 39 K N 0.802 121.201 120.400 -0.002 0.000 2.028 39 K HA 0.182 4.502 4.320 0.000 0.000 0.211 39 K C 1.942 178.611 176.600 0.115 0.000 1.034 39 K CA 0.809 57.122 56.287 0.044 0.000 0.999 39 K CB -0.694 31.833 32.500 0.045 0.000 1.060 39 K HN 0.613 nan 8.250 nan 0.000 0.451 40 H N 0.871 119.954 119.070 0.022 0.000 2.362 40 H HA -0.210 4.346 4.556 0.000 0.000 0.294 40 H C -0.158 175.189 175.328 0.032 0.000 1.113 40 H CA 1.482 57.550 56.048 0.033 0.000 1.253 40 H CB -0.072 29.722 29.762 0.054 0.000 1.363 40 H HN 0.248 nan 8.280 nan 0.000 0.494 41 K N -0.035 120.450 120.400 0.140 0.000 4.292 41 K HA -0.230 4.090 4.320 0.000 0.000 0.406 41 K C -0.456 176.174 176.600 0.049 0.000 0.806 41 K CA 0.690 57.039 56.287 0.102 0.000 0.847 41 K CB -0.487 32.028 32.500 0.024 0.000 1.958 41 K HN 0.404 nan 8.250 nan 0.000 0.291 42 A N 3.378 126.228 122.820 0.050 0.000 2.504 42 A HA 0.104 4.424 4.320 0.000 0.000 0.233 42 A C 0.855 178.429 177.584 -0.016 0.000 1.079 42 A CA 0.159 52.190 52.037 -0.010 0.000 1.080 42 A CB -0.046 18.911 19.000 -0.072 0.000 1.144 42 A HN 0.888 nan 8.150 nan 0.000 0.491 43 E N -1.623 118.584 120.200 0.010 0.000 2.447 43 E HA 0.154 4.504 4.350 0.000 0.000 0.204 43 E C 0.990 177.568 176.600 -0.036 0.000 0.977 43 E CA 0.156 56.530 56.400 -0.043 0.000 0.950 43 E CB -0.089 29.567 29.700 -0.075 0.000 0.975 43 E HN 0.434 nan 8.360 nan 0.000 0.496 44 Y N 1.493 121.748 120.300 -0.074 0.000 2.475 44 Y HA 0.245 4.795 4.550 0.000 0.000 0.247 44 Y C 0.294 176.142 175.900 -0.087 0.000 1.023 44 Y CA 1.294 59.347 58.100 -0.077 0.000 1.058 44 Y CB 0.103 38.531 38.460 -0.054 0.000 1.033 44 Y HN -0.006 nan 8.280 nan 0.000 0.472 45 T N 0.939 115.605 114.554 0.186 0.000 0.643 45 T HA -0.075 4.275 4.350 0.000 0.000 0.764 45 T C -3.020 171.720 174.700 0.067 0.000 0.990 45 T CA -0.768 61.374 62.100 0.070 0.000 4.027 45 T CB -0.416 68.475 68.868 0.037 0.000 2.276 45 T HN 0.032 nan 8.240 nan 0.000 0.395 46 P HA 0.176 nan 4.420 nan 0.000 0.250 46 P C 0.272 177.640 177.300 0.113 0.000 1.198 46 P CA 0.724 63.796 63.100 -0.048 0.000 1.118 46 P CB -0.146 31.528 31.700 -0.043 0.000 1.208 47 H N 1.004 120.109 119.070 0.057 0.000 2.532 47 H HA 0.056 4.612 4.556 0.000 0.000 0.173 47 H C -0.539 174.867 175.328 0.130 0.000 1.048 47 H CA 0.062 56.157 56.048 0.078 0.000 0.784 47 H CB -0.519 29.290 29.762 0.079 0.000 0.852 47 H HN 0.041 nan 8.280 nan 0.000 0.537 48 V N 0.638 120.482 119.914 -0.116 0.000 2.975 48 V HA 0.526 4.646 4.120 0.000 0.000 0.318 48 V C 0.611 176.876 176.094 0.284 0.000 1.077 48 V CA -0.395 61.895 62.300 -0.016 0.000 1.000 48 V CB 1.842 33.546 31.823 -0.198 0.000 1.066 48 V HN 0.416 nan 8.190 nan 0.000 0.452 49 D N -0.043 120.450 120.400 0.155 0.000 2.289 49 D HA 0.115 4.755 4.640 0.000 0.000 0.266 49 D C 0.032 176.457 176.300 0.208 0.000 1.243 49 D CA 0.336 54.443 54.000 0.179 0.000 1.019 49 D CB -0.229 40.636 40.800 0.108 0.000 1.126 49 D HN 0.908 nan 8.370 nan 0.000 0.541 50 T N -1.223 113.427 114.554 0.160 0.000 2.995 50 T HA -0.003 4.347 4.350 0.000 0.000 0.456 50 T C 0.859 175.735 174.700 0.294 0.000 0.777 50 T CA 0.429 62.627 62.100 0.163 0.000 2.404 50 T CB -1.545 67.312 68.868 -0.018 0.000 1.682 50 T HN 0.756 nan 8.240 nan 0.000 0.624 51 G N 1.938 110.871 108.800 0.222 0.000 2.843 51 G HA2 0.216 4.176 3.960 0.000 0.000 0.205 51 G HA3 0.216 4.176 3.960 0.000 0.000 0.205 51 G C 0.243 175.235 174.900 0.152 0.000 1.160 51 G CA 0.596 45.794 45.100 0.163 0.000 0.819 51 G HN 1.094 nan 8.290 nan 0.000 0.516 52 D N -1.496 119.027 120.400 0.206 0.000 4.028 52 D HA -0.192 4.448 4.640 0.000 0.000 0.233 52 D C -0.011 176.368 176.300 0.131 0.000 1.080 52 D CA 0.153 54.220 54.000 0.112 0.000 1.181 52 D CB -1.058 39.750 40.800 0.012 0.000 0.815 52 D HN 0.208 nan 8.370 nan 0.000 0.401 53 Y N 1.933 122.208 120.300 -0.041 0.000 2.960 53 Y HA 0.166 4.716 4.550 0.000 0.000 0.345 53 Y C 1.506 177.410 175.900 0.006 0.000 1.277 53 Y CA 0.355 58.459 58.100 0.006 0.000 1.508 53 Y CB 0.287 38.788 38.460 0.069 0.000 1.317 53 Y HN 0.294 nan 8.280 nan 0.000 0.639 54 I N 2.962 123.611 120.570 0.132 0.000 3.006 54 I HA 0.396 4.566 4.170 0.000 0.000 0.306 54 I C -1.094 175.097 176.117 0.124 0.000 1.250 54 I CA -0.797 60.584 61.300 0.135 0.000 0.996 54 I CB 2.732 40.762 38.000 0.050 0.000 1.261 54 I HN 0.289 nan 8.210 nan 0.000 0.442 55 I N 4.449 125.126 120.570 0.178 0.000 2.497 55 I HA 0.308 4.478 4.170 0.000 0.000 0.284 55 I C -0.535 175.688 176.117 0.176 0.000 1.060 55 I CA -0.629 60.769 61.300 0.162 0.000 1.071 55 I CB 1.961 40.095 38.000 0.224 0.000 1.216 55 I HN 0.135 nan 8.210 nan 0.000 0.442 56 V N 5.980 125.967 119.914 0.121 0.000 3.036 56 V HA 0.462 4.582 4.120 0.000 0.000 0.308 56 V C 0.081 176.276 176.094 0.168 0.000 1.070 56 V CA -0.646 61.727 62.300 0.121 0.000 1.056 56 V CB 1.691 33.557 31.823 0.071 0.000 1.084 56 V HN 0.374 nan 8.190 nan 0.000 0.471 57 L N 1.820 123.132 121.223 0.149 0.000 2.309 57 L HA 0.527 4.867 4.340 0.000 0.000 0.261 57 L C 0.808 177.740 176.870 0.104 0.000 1.021 57 L CA -0.388 54.551 54.840 0.165 0.000 0.823 57 L CB 1.205 43.359 42.059 0.159 0.000 1.366 57 L HN 0.876 nan 8.230 nan 0.000 0.423 58 N N 2.087 120.841 118.700 0.090 0.000 2.906 58 N HA -0.443 4.297 4.740 0.000 0.000 0.167 58 N C 1.032 176.562 175.510 0.033 0.000 0.187 58 N CA 3.583 56.657 53.050 0.039 0.000 2.060 58 N CB -1.105 37.388 38.487 0.010 0.000 1.161 58 N HN 1.151 nan 8.380 nan 0.000 0.425 59 A N -0.899 121.941 122.820 0.034 0.000 3.870 59 A HA -0.314 4.006 4.320 0.000 0.000 0.246 59 A C 0.898 178.492 177.584 0.017 0.000 0.669 59 A CA 2.210 54.264 52.037 0.028 0.000 1.221 59 A CB -2.743 16.273 19.000 0.027 0.000 1.199 59 A HN 1.159 nan 8.150 nan 0.000 0.685 60 D N -0.404 120.000 120.400 0.008 0.000 2.636 60 D HA 0.205 4.845 4.640 0.000 0.000 0.256 60 D C 0.189 176.489 176.300 0.001 0.000 1.280 60 D CA 0.941 54.940 54.000 -0.001 0.000 0.910 60 D CB -0.083 40.711 40.800 -0.010 0.000 1.045 60 D HN 0.386 nan 8.370 nan 0.000 0.472 61 K N 0.491 120.896 120.400 0.009 0.000 2.707 61 K HA 0.210 4.530 4.320 0.000 0.000 0.283 61 K C -1.332 175.278 176.600 0.017 0.000 1.105 61 K CA -0.629 55.664 56.287 0.010 0.000 1.018 61 K CB 1.963 34.467 32.500 0.008 0.000 1.315 61 K HN 0.025 nan 8.250 nan 0.000 0.495 62 V N 0.599 120.524 119.914 0.019 0.000 2.818 62 V HA 0.274 4.394 4.120 0.000 0.000 0.256 62 V C 1.270 177.378 176.094 0.024 0.000 0.925 62 V CA -0.436 61.878 62.300 0.023 0.000 0.908 62 V CB 0.777 32.617 31.823 0.029 0.000 1.052 62 V HN 0.589 nan 8.190 nan 0.000 0.498 63 A N 2.714 125.546 122.820 0.020 0.000 2.030 63 A HA -0.154 4.166 4.320 0.000 0.000 0.226 63 A C 1.266 178.864 177.584 0.024 0.000 1.282 63 A CA 2.427 54.475 52.037 0.019 0.000 0.691 63 A CB -0.612 18.398 19.000 0.017 0.000 0.829 63 A HN 2.098 nan 8.150 nan 0.000 0.497 64 V N -1.071 118.859 119.914 0.027 0.000 3.478 64 V HA -0.189 3.931 4.120 0.000 0.000 0.490 64 V C 1.328 177.437 176.094 0.025 0.000 0.682 64 V CA 1.095 63.413 62.300 0.030 0.000 2.029 64 V CB -2.815 29.032 31.823 0.040 0.000 2.466 64 V HN 2.287 nan 8.190 nan 0.000 0.504 65 T N 2.961 117.527 114.554 0.021 0.000 1.665 65 T HA -0.298 4.052 4.350 0.000 0.000 0.074 65 T C 1.339 176.049 174.700 0.017 0.000 1.781 65 T CA 2.504 64.614 62.100 0.017 0.000 0.699 65 T CB -1.010 67.867 68.868 0.015 0.000 0.764 65 T HN 2.422 nan 8.240 nan 0.000 0.387 66 G N 0.306 109.116 108.800 0.017 0.000 2.583 66 G HA2 0.287 4.247 3.960 0.000 0.000 0.214 66 G HA3 0.287 4.247 3.960 0.000 0.000 0.214 66 G C 1.240 176.153 174.900 0.021 0.000 2.072 66 G CA 0.697 45.808 45.100 0.017 0.000 0.745 66 G HN 0.773 nan 8.290 nan 0.000 0.762 67 N N 0.499 119.212 118.700 0.022 0.000 2.459 67 N HA -0.037 4.703 4.740 0.000 0.000 0.181 67 N C 2.031 177.562 175.510 0.036 0.000 1.046 67 N CA 0.321 53.388 53.050 0.028 0.000 0.904 67 N CB -0.023 38.479 38.487 0.026 0.000 0.964 67 N HN 0.126 nan 8.380 nan 0.000 0.444 68 K N 1.130 121.550 120.400 0.032 0.000 2.117 68 K HA -0.239 4.081 4.320 0.000 0.000 0.215 68 K C 1.829 178.465 176.600 0.061 0.000 1.053 68 K CA 1.073 57.383 56.287 0.039 0.000 0.935 68 K CB -0.361 32.159 32.500 0.033 0.000 0.719 68 K HN 0.295 nan 8.250 nan 0.000 0.460 69 R N 0.205 120.740 120.500 0.059 0.000 2.154 69 R HA -0.140 4.200 4.340 0.000 0.000 0.248 69 R C 1.831 178.188 176.300 0.095 0.000 1.155 69 R CA 2.085 58.226 56.100 0.068 0.000 0.979 69 R CB -0.075 30.252 30.300 0.046 0.000 0.869 69 R HN 0.299 nan 8.270 nan 0.000 0.452 70 T N -0.833 113.781 114.554 0.099 0.000 3.044 70 T HA 0.034 4.384 4.350 0.000 0.000 0.255 70 T C 0.691 175.523 174.700 0.220 0.000 1.073 70 T CA 0.718 62.906 62.100 0.146 0.000 1.125 70 T CB 0.150 69.083 68.868 0.108 0.000 0.908 70 T HN 0.236 nan 8.240 nan 0.000 0.480 71 D N 0.891 121.368 120.400 0.128 0.000 2.725 71 D HA 0.126 4.766 4.640 0.000 0.000 0.269 71 D C 0.823 177.134 176.300 0.018 0.000 1.018 71 D CA 0.179 54.220 54.000 0.068 0.000 0.956 71 D CB -0.285 40.538 40.800 0.039 0.000 1.141 71 D HN 0.289 nan 8.370 nan 0.000 0.478 72 K N 1.796 122.218 120.400 0.037 0.000 2.547 72 K HA 0.009 4.329 4.320 0.000 0.000 0.275 72 K C -0.430 176.183 176.600 0.022 0.000 1.001 72 K CA 0.187 56.481 56.287 0.011 0.000 1.111 72 K CB 0.465 32.999 32.500 0.056 0.000 0.832 72 K HN -0.077 nan 8.250 nan 0.000 0.485 73 V N 4.592 124.421 119.914 -0.142 0.000 3.126 73 V HA 0.420 4.540 4.120 0.000 0.000 0.314 73 V C -0.851 174.986 176.094 -0.429 0.000 1.138 73 V CA -0.406 61.740 62.300 -0.256 0.000 1.034 73 V CB 1.655 33.136 31.823 -0.570 0.000 1.075 73 V HN 0.913 nan 8.190 nan 0.000 0.442 74 Y N 1.597 121.480 120.300 -0.696 0.000 2.701 74 Y HA 0.473 5.023 4.550 0.000 0.000 0.275 74 Y C -0.309 175.336 175.900 -0.425 0.000 1.133 74 Y CA -0.160 57.643 58.100 -0.496 0.000 1.241 74 Y CB -0.104 38.151 38.460 -0.343 0.000 1.389 74 Y HN 0.669 nan 8.280 nan 0.000 0.486 75 Y N 0.362 120.644 120.300 -0.031 0.000 2.666 75 Y HA -0.291 4.259 4.550 0.000 0.000 0.047 75 Y C 0.540 176.395 175.900 -0.075 0.000 1.851 75 Y CA 0.314 58.401 58.100 -0.022 0.000 1.295 75 Y CB -1.498 36.946 38.460 -0.026 0.000 1.947 75 Y HN 0.327 nan 8.280 nan 0.000 0.279 76 H N 0.497 119.710 119.070 0.237 0.000 2.379 76 H HA 0.114 4.670 4.556 0.000 0.000 0.308 76 H C 0.540 176.001 175.328 0.221 0.000 1.047 76 H CA 0.915 57.072 56.048 0.181 0.000 1.371 76 H CB 0.222 30.061 29.762 0.127 0.000 1.449 76 H HN 0.681 nan 8.280 nan 0.000 0.564 77 H N -0.323 118.877 119.070 0.218 0.000 3.851 77 H HA -0.183 4.373 4.556 0.000 0.000 0.284 77 H C 1.025 176.420 175.328 0.111 0.000 0.720 77 H CA 0.395 56.519 56.048 0.126 0.000 0.826 77 H CB -0.014 29.791 29.762 0.071 0.000 1.345 77 H HN 0.502 nan 8.280 nan 0.000 0.314 78 T N 1.586 116.018 114.554 -0.204 0.000 3.057 78 T HA 0.242 4.592 4.350 0.000 0.000 0.254 78 T C 2.140 176.762 174.700 -0.129 0.000 1.094 78 T CA 0.773 62.865 62.100 -0.012 0.000 1.088 78 T CB 0.083 69.031 68.868 0.134 0.000 0.934 78 T HN 1.611 nan 8.240 nan 0.000 0.497 79 G N 1.708 110.299 108.800 -0.348 0.000 2.228 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.270 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.270 79 G C 0.486 175.288 174.900 -0.163 0.000 0.976 79 G CA 0.600 45.641 45.100 -0.097 0.000 0.636 79 G HN 0.708 nan 8.290 nan 0.000 0.542 80 H N 0.269 119.298 119.070 -0.069 0.000 3.383 80 H HA 0.168 4.724 4.556 0.000 0.000 0.283 80 H C 2.087 177.387 175.328 -0.045 0.000 1.218 80 H CA 0.394 56.418 56.048 -0.039 0.000 1.223 80 H CB -0.475 29.264 29.762 -0.040 0.000 1.352 80 H HN 0.515 nan 8.280 nan 0.000 0.654 81 I N 1.613 122.193 120.570 0.018 0.000 4.886 81 I HA -0.452 3.718 4.170 0.000 0.000 0.042 81 I C 2.054 178.172 176.117 0.002 0.000 0.635 81 I CA 2.413 63.721 61.300 0.012 0.000 0.288 81 I CB -1.098 36.924 38.000 0.037 0.000 0.358 81 I HN 0.615 nan 8.210 nan 0.000 0.156 82 G N 0.334 109.145 108.800 0.019 0.000 2.280 82 G HA2 0.034 3.994 3.960 0.000 0.000 0.282 82 G HA3 0.034 3.994 3.960 0.000 0.000 0.282 82 G C 1.401 176.305 174.900 0.007 0.000 1.000 82 G CA 1.226 46.333 45.100 0.012 0.000 0.751 82 G HN 2.508 nan 8.290 nan 0.000 0.515 83 G N -1.517 107.290 108.800 0.012 0.000 2.392 83 G HA2 0.038 3.998 3.960 0.000 0.000 0.256 83 G HA3 0.038 3.998 3.960 0.000 0.000 0.256 83 G C 0.413 175.315 174.900 0.005 0.000 0.920 83 G CA 0.306 45.421 45.100 0.026 0.000 1.316 83 G HN 1.103 nan 8.290 nan 0.000 0.416 84 I N 0.931 121.472 120.570 -0.049 0.000 6.378 84 I HA 0.758 4.928 4.170 0.000 0.000 0.156 84 I C 1.114 177.248 176.117 0.028 0.000 1.051 84 I CA -0.278 60.949 61.300 -0.121 0.000 1.450 84 I CB -0.333 37.360 38.000 -0.511 0.000 1.398 84 I HN 0.774 nan 8.210 nan 0.000 0.602 85 K N 0.552 121.006 120.400 0.090 0.000 6.462 85 K HA -0.115 4.205 4.320 0.000 0.000 0.732 85 K C -1.486 175.220 176.600 0.177 0.000 2.476 85 K CA 0.306 56.717 56.287 0.207 0.000 1.838 85 K CB -0.596 32.002 32.500 0.164 0.000 2.513 85 K HN 0.602 nan 8.250 nan 0.000 0.198 86 Q N 2.351 122.304 119.800 0.256 0.000 3.090 86 Q HA 0.458 4.798 4.340 0.000 0.000 0.241 86 Q C -0.450 175.709 176.000 0.264 0.000 0.958 86 Q CA -0.160 55.786 55.803 0.239 0.000 0.715 86 Q CB 1.571 30.460 28.738 0.251 0.000 1.298 86 Q HN 0.644 nan 8.270 nan 0.000 0.468 87 A N 1.967 124.931 122.820 0.241 0.000 2.498 87 A HA 0.527 4.847 4.320 0.000 0.000 0.239 87 A C 0.301 177.859 177.584 -0.043 0.000 1.068 87 A CA 0.491 52.574 52.037 0.076 0.000 0.766 87 A CB 0.185 19.253 19.000 0.113 0.000 1.003 87 A HN 0.618 nan 8.150 nan 0.000 0.497 88 T N -0.140 114.311 114.554 -0.172 0.000 3.159 88 T HA 0.539 4.889 4.350 0.000 0.000 0.343 88 T C -0.452 174.217 174.700 -0.053 0.000 1.364 88 T CA -0.623 61.453 62.100 -0.040 0.000 1.102 88 T CB 0.271 69.195 68.868 0.094 0.000 1.263 88 T HN 0.371 nan 8.240 nan 0.000 0.477 89 F N 1.340 121.279 119.950 -0.019 0.000 2.435 89 F HA 0.385 4.912 4.527 0.000 0.000 0.316 89 F C 2.148 177.932 175.800 -0.027 0.000 1.220 89 F CA -0.834 57.164 58.000 -0.004 0.000 1.241 89 F CB 0.553 39.549 39.000 -0.007 0.000 1.234 89 F HN 0.627 nan 8.300 nan 0.000 0.569 90 E N 0.846 121.186 120.200 0.234 0.000 2.028 90 E HA -0.201 4.149 4.350 0.000 0.000 0.191 90 E C 1.983 178.630 176.600 0.078 0.000 0.988 90 E CA 1.251 57.725 56.400 0.124 0.000 0.799 90 E CB -0.298 29.493 29.700 0.152 0.000 0.755 90 E HN 0.806 nan 8.360 nan 0.000 0.447 91 E N 0.113 120.383 120.200 0.116 0.000 2.095 91 E HA -0.265 4.085 4.350 0.000 0.000 0.212 91 E C 2.181 178.758 176.600 -0.039 0.000 1.044 91 E CA 1.977 58.385 56.400 0.013 0.000 0.857 91 E CB -0.177 29.491 29.700 -0.054 0.000 0.764 91 E HN 0.207 nan 8.360 nan 0.000 0.462 92 M N 0.080 119.682 119.600 0.003 0.000 2.288 92 M HA -0.008 4.472 4.480 0.000 0.000 0.266 92 M C 2.121 178.419 176.300 -0.004 0.000 1.072 92 M CA 0.692 55.972 55.300 -0.033 0.000 1.132 92 M CB 0.159 32.803 32.600 0.073 0.000 1.386 92 M HN 0.182 nan 8.290 nan 0.000 0.432 93 I N 0.523 121.081 120.570 -0.021 0.000 3.456 93 I HA -0.035 4.135 4.170 0.000 0.000 0.291 93 I C 0.600 176.660 176.117 -0.095 0.000 1.307 93 I CA -0.009 61.224 61.300 -0.111 0.000 1.333 93 I CB -0.012 37.787 38.000 -0.335 0.000 1.032 93 I HN 0.152 nan 8.210 nan 0.000 0.506 94 A N 0.699 123.483 122.820 -0.060 0.000 3.202 94 A HA 0.231 4.551 4.320 0.000 0.000 0.258 94 A C 1.410 178.969 177.584 -0.042 0.000 1.572 94 A CA -0.290 51.719 52.037 -0.047 0.000 1.241 94 A CB -0.447 18.531 19.000 -0.037 0.000 1.127 94 A HN 0.524 nan 8.150 nan 0.000 0.648 95 R N -0.619 119.857 120.500 -0.040 0.000 2.568 95 R HA 0.243 4.583 4.340 0.000 0.000 0.254 95 R C 0.894 177.179 176.300 -0.026 0.000 0.925 95 R CA 0.202 56.283 56.100 -0.031 0.000 1.025 95 R CB 0.411 30.694 30.300 -0.030 0.000 1.428 95 R HN 0.347 nan 8.270 nan 0.000 0.573 96 R N 0.694 121.176 120.500 -0.031 0.000 2.886 96 R HA 0.318 4.658 4.340 0.000 0.000 0.306 96 R C -2.143 174.138 176.300 -0.031 0.000 1.300 96 R CA -1.537 54.548 56.100 -0.025 0.000 1.441 96 R CB 0.923 31.210 30.300 -0.021 0.000 1.328 96 R HN 0.047 nan 8.270 nan 0.000 0.629 97 P HA -0.076 nan 4.420 nan 0.000 0.239 97 P C -0.005 177.281 177.300 -0.022 0.000 1.184 97 P CA 0.783 63.861 63.100 -0.037 0.000 0.760 97 P CB 0.325 32.007 31.700 -0.029 0.000 0.884 98 E N 0.097 120.288 120.200 -0.016 0.000 2.058 98 E HA -0.211 4.139 4.350 0.000 0.000 0.194 98 E C 2.122 178.718 176.600 -0.008 0.000 0.997 98 E CA 0.870 57.262 56.400 -0.013 0.000 0.801 98 E CB -0.401 29.286 29.700 -0.023 0.000 0.746 98 E HN 0.141 nan 8.360 nan 0.000 0.450 99 R N 1.087 121.582 120.500 -0.008 0.000 2.154 99 R HA -0.155 4.185 4.340 0.000 0.000 0.236 99 R C 1.200 177.517 176.300 0.028 0.000 1.121 99 R CA 1.398 57.507 56.100 0.014 0.000 0.915 99 R CB -0.841 29.465 30.300 0.009 0.000 0.856 99 R HN 0.142 nan 8.270 nan 0.000 0.431 100 V N 1.063 120.969 119.914 -0.013 0.000 3.239 100 V HA -0.171 3.949 4.120 0.000 0.000 0.297 100 V C 1.405 177.542 176.094 0.070 0.000 1.206 100 V CA 1.538 63.865 62.300 0.045 0.000 1.325 100 V CB 0.163 31.994 31.823 0.012 0.000 0.981 100 V HN 0.659 nan 8.190 nan 0.000 0.513 101 I N 0.315 120.944 120.570 0.099 0.000 4.724 101 I HA -0.345 3.825 4.170 0.000 0.000 0.043 101 I C 1.816 177.986 176.117 0.090 0.000 0.628 101 I CA 1.639 62.986 61.300 0.078 0.000 0.705 101 I CB -1.500 36.533 38.000 0.056 0.000 0.661 101 I HN 0.714 nan 8.210 nan 0.000 0.155 102 E N 0.854 121.109 120.200 0.092 0.000 2.160 102 E HA -0.129 4.221 4.350 0.000 0.000 0.195 102 E C 1.862 178.576 176.600 0.189 0.000 0.991 102 E CA 1.735 58.220 56.400 0.141 0.000 0.810 102 E CB -0.140 29.620 29.700 0.101 0.000 0.742 102 E HN 0.637 nan 8.360 nan 0.000 0.466 103 I N 1.021 121.666 120.570 0.125 0.000 2.339 103 I HA -0.055 4.115 4.170 0.000 0.000 0.245 103 I C 2.010 178.156 176.117 0.048 0.000 1.096 103 I CA 0.923 62.272 61.300 0.083 0.000 1.408 103 I CB -0.422 37.661 38.000 0.139 0.000 1.092 103 I HN -0.030 nan 8.210 nan 0.000 0.423 104 A N -0.707 122.161 122.820 0.080 0.000 2.258 104 A HA 0.096 4.416 4.320 0.000 0.000 0.206 104 A C 1.856 179.453 177.584 0.021 0.000 1.222 104 A CA 0.915 52.978 52.037 0.044 0.000 0.822 104 A CB -0.545 18.494 19.000 0.065 0.000 0.804 104 A HN 0.269 nan 8.150 nan 0.000 0.483 105 V N -1.025 118.906 119.914 0.028 0.000 3.090 105 V HA -0.011 4.109 4.120 0.000 0.000 0.237 105 V C 2.027 178.116 176.094 -0.008 0.000 1.209 105 V CA 1.209 63.528 62.300 0.032 0.000 1.209 105 V CB 0.114 31.985 31.823 0.081 0.000 0.971 105 V HN 0.573 nan 8.190 nan 0.000 0.477 106 K N 2.107 122.459 120.400 -0.080 0.000 2.520 106 K HA -0.091 4.229 4.320 0.000 0.000 0.197 106 K C 1.512 177.982 176.600 -0.216 0.000 1.043 106 K CA 1.840 57.937 56.287 -0.317 0.000 0.944 106 K CB -0.449 31.564 32.500 -0.812 0.000 0.770 106 K HN 0.436 nan 8.250 nan 0.000 0.480 107 G N -0.626 108.101 108.800 -0.123 0.000 2.921 107 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 107 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 107 G C 0.945 175.807 174.900 -0.063 0.000 1.143 107 G CA -0.298 44.745 45.100 -0.095 0.000 0.764 107 G HN 0.269 nan 8.290 nan 0.000 0.542 108 M N 0.811 120.383 119.600 -0.047 0.000 2.530 108 M HA 0.328 4.808 4.480 0.000 0.000 0.231 108 M C -0.544 175.740 176.300 -0.027 0.000 1.180 108 M CA 0.270 55.552 55.300 -0.030 0.000 0.985 108 M CB 0.094 32.685 32.600 -0.016 0.000 1.623 108 M HN 0.211 nan 8.290 nan 0.000 0.475 109 L N -5.839 115.362 121.223 -0.036 0.000 2.465 109 L HA 0.602 4.942 4.340 0.000 0.000 0.257 109 L C -2.370 174.482 176.870 -0.029 0.000 0.988 109 L CA -1.642 53.184 54.840 -0.024 0.000 0.827 109 L CB -0.163 41.893 42.059 -0.004 0.000 1.397 109 L HN -0.241 nan 8.230 nan 0.000 0.410 110 P HA -0.302 nan 4.420 nan 0.000 0.235 110 P C -0.701 176.589 177.300 -0.017 0.000 1.116 110 P CA 2.367 65.461 63.100 -0.010 0.000 0.991 110 P CB -0.198 31.507 31.700 0.009 0.000 0.764 111 K N -3.470 116.916 120.400 -0.024 0.000 7.329 111 K HA 0.062 4.382 4.320 0.000 0.000 0.591 111 K C 0.465 177.059 176.600 -0.012 0.000 2.583 111 K CA 0.652 56.919 56.287 -0.034 0.000 2.016 111 K CB -1.616 30.855 32.500 -0.049 0.000 2.225 111 K HN 0.628 nan 8.250 nan 0.000 0.215 112 G N 0.902 109.698 108.800 -0.007 0.000 2.685 112 G HA2 -0.118 3.842 3.960 0.000 0.000 0.387 112 G HA3 -0.118 3.842 3.960 0.000 0.000 0.387 112 G C -2.720 172.196 174.900 0.026 0.000 1.324 112 G CA -0.544 44.561 45.100 0.008 0.000 0.878 112 G HN 0.461 nan 8.290 nan 0.000 0.527 113 P HA 0.343 nan 4.420 nan 0.000 0.281 113 P C 1.385 178.722 177.300 0.062 0.000 1.274 113 P CA 0.804 63.934 63.100 0.050 0.000 0.794 113 P CB 0.266 31.994 31.700 0.047 0.000 1.201 114 L N -1.030 120.239 121.223 0.077 0.000 3.982 114 L HA -0.323 4.017 4.340 0.000 0.000 0.053 114 L C 1.821 178.743 176.870 0.088 0.000 4.051 114 L CA 3.095 57.991 54.840 0.093 0.000 0.965 114 L CB -2.331 39.789 42.059 0.103 0.000 3.355 114 L HN 0.557 nan 8.230 nan 0.000 0.862 115 G N -0.829 108.013 108.800 0.070 0.000 2.568 115 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 115 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 115 G C 1.218 176.163 174.900 0.075 0.000 1.104 115 G CA 1.402 46.537 45.100 0.059 0.000 0.738 115 G HN 0.767 nan 8.290 nan 0.000 0.574 116 R N 1.182 121.732 120.500 0.083 0.000 2.150 116 R HA 0.263 4.603 4.340 0.000 0.000 0.197 116 R C 2.400 178.816 176.300 0.194 0.000 1.084 116 R CA 1.346 57.512 56.100 0.109 0.000 0.998 116 R CB -1.171 29.178 30.300 0.082 0.000 0.737 116 R HN 0.086 nan 8.270 nan 0.000 0.503 117 A N 0.478 123.381 122.820 0.139 0.000 2.223 117 A HA 0.037 4.357 4.320 0.000 0.000 0.222 117 A C 1.505 179.141 177.584 0.086 0.000 1.317 117 A CA 0.498 52.599 52.037 0.107 0.000 0.985 117 A CB -0.965 18.072 19.000 0.062 0.000 0.858 117 A HN 0.570 nan 8.150 nan 0.000 0.496 118 M N -1.414 118.266 119.600 0.133 0.000 2.428 118 M HA 0.249 4.729 4.480 0.000 0.000 0.239 118 M C 1.060 177.437 176.300 0.128 0.000 1.121 118 M CA 0.633 56.001 55.300 0.112 0.000 1.019 118 M CB 0.103 32.770 32.600 0.111 0.000 1.485 118 M HN 0.640 nan 8.290 nan 0.000 0.484 119 F N -1.208 118.725 119.950 -0.028 0.000 2.740 119 F HA 0.344 4.871 4.527 0.000 0.000 0.304 119 F C 1.592 177.350 175.800 -0.071 0.000 1.098 119 F CA -0.123 57.851 58.000 -0.044 0.000 1.258 119 F CB -0.280 38.703 39.000 -0.029 0.000 1.061 119 F HN -0.045 nan 8.300 nan 0.000 0.598 120 R N 1.746 121.800 120.500 -0.744 0.000 2.241 120 R HA -0.068 4.272 4.340 0.000 0.000 0.224 120 R C 0.715 176.701 176.300 -0.524 0.000 1.101 120 R CA 1.093 56.728 56.100 -0.776 0.000 0.995 120 R CB -0.872 29.190 30.300 -0.398 0.000 0.870 120 R HN 0.056 nan 8.270 nan 0.000 0.463 121 K N 0.134 120.290 120.400 -0.407 0.000 2.706 121 K HA 0.118 4.438 4.320 0.000 0.000 0.217 121 K C 0.793 177.150 176.600 -0.405 0.000 1.019 121 K CA 0.184 56.179 56.287 -0.487 0.000 1.181 121 K CB -0.204 32.083 32.500 -0.355 0.000 0.940 121 K HN 0.237 nan 8.250 nan 0.000 0.491 122 L N -0.475 120.529 121.223 -0.365 0.000 2.488 122 L HA 0.133 4.473 4.340 0.000 0.000 0.186 122 L C -0.549 176.185 176.870 -0.226 0.000 1.124 122 L CA -0.171 54.527 54.840 -0.236 0.000 0.838 122 L CB 0.297 42.246 42.059 -0.182 0.000 1.107 122 L HN 0.129 nan 8.230 nan 0.000 0.494 123 K N -1.391 118.824 120.400 -0.308 0.000 7.055 123 K HA -0.141 4.179 4.320 0.000 0.000 0.623 123 K C -0.300 176.072 176.600 -0.381 0.000 2.571 123 K CA 0.629 56.686 56.287 -0.382 0.000 1.982 123 K CB -0.745 31.593 32.500 -0.270 0.000 2.344 123 K HN 0.059 nan 8.250 nan 0.000 0.202 124 V N 0.748 120.273 119.914 -0.648 0.000 3.938 124 V HA 0.384 4.504 4.120 0.000 0.000 0.193 124 V C -0.202 175.732 176.094 -0.266 0.000 1.148 124 V CA 0.705 62.787 62.300 -0.363 0.000 1.354 124 V CB -0.541 31.128 31.823 -0.257 0.000 1.627 124 V HN 0.816 nan 8.190 nan 0.000 0.512 125 Y N -0.476 119.808 120.300 -0.027 0.000 2.507 125 Y HA -0.056 4.494 4.550 0.000 0.000 0.022 125 Y C 0.448 176.345 175.900 -0.005 0.000 1.702 125 Y CA -0.074 58.021 58.100 -0.008 0.000 1.419 125 Y CB -1.446 37.016 38.460 0.002 0.000 2.064 125 Y HN 0.453 nan 8.280 nan 0.000 0.254 126 A N 0.515 123.427 122.820 0.152 0.000 2.609 126 A HA 0.667 4.987 4.320 0.000 0.000 0.286 126 A C 0.839 178.412 177.584 -0.018 0.000 1.138 126 A CA 0.584 52.651 52.037 0.049 0.000 0.960 126 A CB 0.023 19.035 19.000 0.020 0.000 1.208 126 A HN 1.802 nan 8.150 nan 0.000 0.541 127 G N 1.374 110.148 108.800 -0.042 0.000 4.485 127 G HA2 0.384 4.344 3.960 0.000 0.000 0.238 127 G HA3 0.384 4.344 3.960 0.000 0.000 0.238 127 G C -0.274 174.529 174.900 -0.162 0.000 1.216 127 G CA -0.047 44.915 45.100 -0.231 0.000 0.611 127 G HN 0.909 nan 8.290 nan 0.000 0.422 128 N N 0.197 118.922 118.700 0.042 0.000 5.026 128 N HA -0.281 4.459 4.740 0.000 0.000 0.355 128 N C 0.085 175.743 175.510 0.246 0.000 0.989 128 N CA 0.748 53.883 53.050 0.142 0.000 2.810 128 N CB -0.272 38.272 38.487 0.095 0.000 0.486 128 N HN 0.446 nan 8.380 nan 0.000 0.822 129 E N 0.086 120.401 120.200 0.192 0.000 0.794 129 E HA -0.284 4.066 4.350 0.000 0.000 0.205 129 E C -0.677 175.997 176.600 0.123 0.000 0.535 129 E CA 1.093 57.536 56.400 0.071 0.000 0.544 129 E CB -1.027 28.517 29.700 -0.259 0.000 1.012 129 E HN 0.353 nan 8.360 nan 0.000 0.248 130 H N 1.072 120.141 119.070 -0.002 0.000 2.667 130 H HA 0.183 4.739 4.556 0.000 0.000 0.353 130 H C 0.232 175.469 175.328 -0.153 0.000 1.072 130 H CA -0.850 55.166 56.048 -0.055 0.000 1.214 130 H CB 0.969 30.726 29.762 -0.009 0.000 1.600 130 H HN 0.159 nan 8.280 nan 0.000 0.527 131 N N 1.388 120.044 118.700 -0.072 0.000 2.654 131 N HA -0.305 4.435 4.740 0.000 0.000 0.248 131 N C 0.338 175.756 175.510 -0.154 0.000 1.116 131 N CA 1.015 54.031 53.050 -0.057 0.000 0.730 131 N CB -1.353 37.155 38.487 0.036 0.000 1.040 131 N HN 0.762 nan 8.380 nan 0.000 0.548 132 H N -0.343 118.529 119.070 -0.329 0.000 2.606 132 H HA 0.274 4.830 4.556 0.000 0.000 0.283 132 H C 1.751 176.956 175.328 -0.206 0.000 1.084 132 H CA 0.633 56.400 56.048 -0.469 0.000 1.191 132 H CB -0.041 29.529 29.762 -0.320 0.000 1.289 132 H HN 0.404 nan 8.280 nan 0.000 0.628 133 A N 1.138 123.949 122.820 -0.016 0.000 1.900 133 A HA -0.303 4.017 4.320 0.000 0.000 0.225 133 A C 2.267 179.899 177.584 0.081 0.000 1.414 133 A CA 2.209 54.271 52.037 0.041 0.000 0.702 133 A CB -1.589 17.436 19.000 0.043 0.000 0.845 133 A HN 0.957 nan 8.150 nan 0.000 0.478 134 A N -2.450 120.410 122.820 0.066 0.000 5.393 134 A HA -0.356 3.964 4.320 0.000 0.000 0.342 134 A C 1.241 178.919 177.584 0.157 0.000 1.698 134 A CA 3.053 55.158 52.037 0.114 0.000 0.727 134 A CB -1.262 17.699 19.000 -0.065 0.000 1.446 134 A HN 1.679 nan 8.150 nan 0.000 0.408 135 Q N -0.318 119.607 119.800 0.209 0.000 2.189 135 Q HA 0.331 4.671 4.340 0.000 0.000 0.221 135 Q C 1.220 177.352 176.000 0.221 0.000 0.848 135 Q CA 1.297 57.236 55.803 0.227 0.000 1.007 135 Q CB 0.116 29.033 28.738 0.298 0.000 1.116 135 Q HN 0.739 nan 8.270 nan 0.000 0.481 136 Q N 1.026 120.973 119.800 0.245 0.000 2.129 136 Q HA -0.231 4.109 4.340 0.000 0.000 0.218 136 Q C -1.048 175.011 176.000 0.098 0.000 1.040 136 Q CA 3.420 59.344 55.803 0.201 0.000 0.913 136 Q CB -1.381 27.450 28.738 0.155 0.000 1.030 136 Q HN 0.394 nan 8.270 nan 0.000 0.419 137 P HA -0.208 nan 4.420 nan 0.000 0.228 137 P C -0.205 177.127 177.300 0.053 0.000 1.153 137 P CA 1.936 65.075 63.100 0.066 0.000 0.897 137 P CB 0.015 31.767 31.700 0.087 0.000 0.782 138 Q N -1.173 118.684 119.800 0.096 0.000 3.147 138 Q HA 0.214 4.554 4.340 0.000 0.000 0.224 138 Q C -0.742 175.274 176.000 0.027 0.000 0.901 138 Q CA -0.526 55.286 55.803 0.016 0.000 0.729 138 Q CB 1.232 29.986 28.738 0.026 0.000 1.363 138 Q HN -0.012 nan 8.270 nan 0.000 0.467 139 V N -0.689 119.208 119.914 -0.029 0.000 3.264 139 V HA 0.441 4.561 4.120 0.000 0.000 0.304 139 V C 0.531 176.507 176.094 -0.197 0.000 1.086 139 V CA -0.531 61.763 62.300 -0.010 0.000 1.090 139 V CB 1.169 32.969 31.823 -0.037 0.000 1.112 139 V HN 0.654 nan 8.190 nan 0.000 0.472 140 L N 1.007 122.147 121.223 -0.138 0.000 3.606 140 L HA 0.494 4.834 4.340 0.000 0.000 0.336 140 L C -0.114 176.674 176.870 -0.136 0.000 1.300 140 L CA 1.150 55.830 54.840 -0.268 0.000 1.050 140 L CB -0.507 41.284 42.059 -0.446 0.000 1.439 140 L HN 1.207 nan 8.230 nan 0.000 0.621 141 D N 0.000 120.375 120.400 -0.042 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 nan 54.000 nan 0.000 0.868 141 D CB 0.000 nan 40.800 nan 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683