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 1h4o_1_D 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 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 2 P HA 0.320 nan 4.420 nan 0.000 0.267 2 P C 0.146 177.382 177.300 -0.107 0.000 1.205 2 P CA -0.054 62.987 63.100 -0.097 0.000 0.765 2 P CB 0.471 32.128 31.700 -0.071 0.000 0.828 3 I N 3.101 123.583 120.570 -0.147 0.000 2.836 3 I HA 0.130 4.300 4.170 0.000 0.000 0.285 3 I C 0.460 176.519 176.117 -0.098 0.000 1.174 3 I CA 0.188 61.405 61.300 -0.139 0.000 1.405 3 I CB 0.253 38.134 38.000 -0.199 0.000 1.385 3 I HN 0.439 nan 8.210 nan 0.000 0.594 4 K N 4.951 125.309 120.400 -0.071 0.000 2.533 4 K HA 0.439 4.759 4.320 0.000 0.000 0.272 4 K C -1.373 175.207 176.600 -0.034 0.000 0.985 4 K CA -0.975 55.284 56.287 -0.046 0.000 0.876 4 K CB 1.323 33.801 32.500 -0.037 0.000 1.452 4 K HN 0.284 nan 8.250 nan 0.000 0.439 5 V N 1.351 121.253 119.914 -0.021 0.000 2.720 5 V HA 0.119 4.239 4.120 0.000 0.000 0.307 5 V C 1.459 177.543 176.094 -0.015 0.000 1.071 5 V CA 2.163 64.454 62.300 -0.014 0.000 1.199 5 V CB 0.034 31.854 31.823 -0.005 0.000 0.900 5 V HN 1.148 nan 8.190 nan 0.000 0.494 6 G N 3.598 112.390 108.800 -0.014 0.000 2.254 6 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 6 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 6 G C -0.010 174.881 174.900 -0.015 0.000 1.003 6 G CA 0.051 45.143 45.100 -0.013 0.000 0.622 6 G HN 0.668 nan 8.290 nan 0.000 0.507 7 D N 1.410 121.797 120.400 -0.022 0.000 2.357 7 D HA 0.579 5.219 4.640 0.000 0.000 0.242 7 D C 0.851 177.141 176.300 -0.016 0.000 1.153 7 D CA 0.775 54.760 54.000 -0.025 0.000 0.918 7 D CB 1.142 41.917 40.800 -0.040 0.000 1.181 7 D HN 0.746 nan 8.370 nan 0.000 0.435 8 A N 1.454 124.267 122.820 -0.011 0.000 2.354 8 A HA 0.326 4.646 4.320 0.000 0.000 0.269 8 A C 0.176 177.768 177.584 0.014 0.000 1.109 8 A CA -0.498 51.542 52.037 0.005 0.000 0.800 8 A CB 0.201 19.207 19.000 0.009 0.000 1.045 8 A HN 0.582 nan 8.150 nan 0.000 0.489 9 I N 3.313 123.909 120.570 0.043 0.000 2.556 9 I HA 0.272 4.442 4.170 0.000 0.000 0.284 9 I C -1.915 174.265 176.117 0.105 0.000 1.114 9 I CA -1.534 59.824 61.300 0.098 0.000 1.418 9 I CB 0.890 38.971 38.000 0.136 0.000 1.394 9 I HN 0.424 nan 8.210 nan 0.000 0.552 10 P HA 0.101 nan 4.420 nan 0.000 0.269 10 P C -0.980 176.386 177.300 0.111 0.000 1.209 10 P CA -0.297 62.842 63.100 0.064 0.000 0.776 10 P CB 0.640 32.339 31.700 -0.002 0.000 0.876 11 A N 3.169 126.026 122.820 0.063 0.000 3.074 11 A HA 0.233 4.553 4.320 0.000 0.000 0.251 11 A C 0.217 177.825 177.584 0.040 0.000 1.695 11 A CA -0.204 51.863 52.037 0.050 0.000 1.343 11 A CB -1.097 17.918 19.000 0.025 0.000 1.078 11 A HN 0.376 nan 8.150 nan 0.000 0.644 12 V N 0.996 120.959 119.914 0.081 0.000 2.583 12 V HA 0.121 4.241 4.120 0.000 0.000 0.287 12 V C 0.610 176.687 176.094 -0.027 0.000 1.051 12 V CA -0.418 61.920 62.300 0.064 0.000 1.010 12 V CB 1.410 33.346 31.823 0.187 0.000 0.988 12 V HN 0.797 nan 8.190 nan 0.000 0.478 13 E N 3.794 123.937 120.200 -0.095 0.000 2.229 13 E HA 0.526 4.876 4.350 0.000 0.000 0.283 13 E C -0.598 175.727 176.600 -0.458 0.000 1.030 13 E CA -0.420 55.824 56.400 -0.260 0.000 0.836 13 E CB 1.440 30.996 29.700 -0.240 0.000 1.068 13 E HN 0.612 nan 8.360 nan 0.000 0.401 14 V N 1.031 120.569 119.914 -0.627 0.000 3.145 14 V HA 0.727 4.847 4.120 0.000 0.000 0.311 14 V C -0.966 174.488 176.094 -1.066 0.000 1.238 14 V CA -0.897 60.973 62.300 -0.717 0.000 1.066 14 V CB 1.222 32.874 31.823 -0.285 0.000 1.144 14 V HN 0.566 nan 8.190 nan 0.000 0.465 15 F N -0.672 119.236 119.950 -0.070 0.000 2.603 15 F HA 0.808 5.335 4.527 0.000 0.000 0.317 15 F C -0.157 175.590 175.800 -0.088 0.000 1.066 15 F CA -0.526 57.425 58.000 -0.082 0.000 0.941 15 F CB 2.043 40.987 39.000 -0.093 0.000 1.291 15 F HN 0.751 nan 8.300 nan 0.000 0.472 16 E N 0.135 120.391 120.200 0.093 0.000 2.281 16 E HA 0.481 4.831 4.350 0.000 0.000 0.266 16 E C 0.389 176.997 176.600 0.012 0.000 0.893 16 E CA 0.206 56.616 56.400 0.017 0.000 0.798 16 E CB 1.500 31.181 29.700 -0.030 0.000 1.245 16 E HN 0.833 nan 8.360 nan 0.000 0.410 17 G N 4.426 113.233 108.800 0.012 0.000 2.640 17 G HA2 -0.309 3.651 3.960 0.000 0.000 0.226 17 G HA3 -0.309 3.651 3.960 0.000 0.000 0.226 17 G C -0.044 174.847 174.900 -0.014 0.000 1.222 17 G CA 0.669 45.782 45.100 0.021 0.000 0.729 17 G HN 0.643 nan 8.290 nan 0.000 0.516 18 E N 0.003 120.147 120.200 -0.094 0.000 2.390 18 E HA 0.576 4.926 4.350 0.000 0.000 0.277 18 E C -2.674 173.728 176.600 -0.330 0.000 0.939 18 E CA -1.661 54.559 56.400 -0.300 0.000 0.769 18 E CB 1.952 31.570 29.700 -0.136 0.000 1.251 18 E HN 0.044 nan 8.360 nan 0.000 0.450 19 P HA -0.094 nan 4.420 nan 0.000 0.219 19 P C 1.103 178.205 177.300 -0.330 0.000 1.146 19 P CA 1.834 64.626 63.100 -0.514 0.000 0.808 19 P CB 0.067 31.426 31.700 -0.569 0.000 0.779 20 G N -1.746 106.958 108.800 -0.160 0.000 2.985 20 G HA2 -0.056 3.904 3.960 0.000 0.000 0.209 20 G HA3 -0.056 3.904 3.960 0.000 0.000 0.209 20 G C 0.463 175.404 174.900 0.068 0.000 1.165 20 G CA -0.062 45.018 45.100 -0.033 0.000 0.776 20 G HN 0.229 nan 8.290 nan 0.000 0.541 21 N N 1.611 120.363 118.700 0.088 0.000 2.462 21 N HA 0.264 5.005 4.740 0.000 0.000 0.242 21 N C -0.439 175.158 175.510 0.146 0.000 1.010 21 N CA 0.085 53.188 53.050 0.088 0.000 0.939 21 N CB 1.418 39.927 38.487 0.036 0.000 1.127 21 N HN 0.223 nan 8.380 nan 0.000 0.509 22 K N 0.819 121.268 120.400 0.082 0.000 2.172 22 K HA 0.544 4.865 4.320 0.000 0.000 0.276 22 K C -0.495 176.024 176.600 -0.136 0.000 1.013 22 K CA -0.624 55.629 56.287 -0.057 0.000 0.913 22 K CB 1.649 34.130 32.500 -0.033 0.000 1.055 22 K HN 0.097 nan 8.250 nan 0.000 0.461 23 V N 2.611 122.376 119.914 -0.249 0.000 2.577 23 V HA 0.176 4.296 4.120 0.000 0.000 0.303 23 V C -0.726 175.233 176.094 -0.224 0.000 1.042 23 V CA -1.087 61.088 62.300 -0.208 0.000 0.872 23 V CB 1.744 33.445 31.823 -0.203 0.000 0.998 23 V HN 0.730 nan 8.190 nan 0.000 0.423 24 N N 4.152 122.757 118.700 -0.159 0.000 2.426 24 N HA 0.340 5.080 4.740 0.000 0.000 0.257 24 N C 0.800 176.255 175.510 -0.093 0.000 1.002 24 N CA -0.284 52.696 53.050 -0.117 0.000 0.942 24 N CB 1.438 39.878 38.487 -0.077 0.000 1.112 24 N HN 0.665 nan 8.380 nan 0.000 0.499 25 L N 2.657 123.847 121.223 -0.055 0.000 2.127 25 L HA -0.169 4.171 4.340 0.000 0.000 0.211 25 L C 2.093 179.026 176.870 0.105 0.000 1.089 25 L CA 1.433 56.281 54.840 0.013 0.000 0.757 25 L CB -0.340 41.772 42.059 0.088 0.000 0.899 25 L HN 0.640 nan 8.230 nan 0.000 0.434 26 A N -0.315 122.554 122.820 0.082 0.000 1.969 26 A HA -0.179 4.141 4.320 0.000 0.000 0.218 26 A C 2.127 179.743 177.584 0.054 0.000 1.169 26 A CA 1.326 53.421 52.037 0.096 0.000 0.635 26 A CB -0.259 18.779 19.000 0.064 0.000 0.810 26 A HN 0.445 nan 8.150 nan 0.000 0.445 27 E N -0.765 119.430 120.200 -0.007 0.000 2.112 27 E HA -0.100 4.250 4.350 0.000 0.000 0.190 27 E C 1.867 178.413 176.600 -0.090 0.000 0.979 27 E CA 0.812 57.189 56.400 -0.038 0.000 0.814 27 E CB -0.194 29.472 29.700 -0.057 0.000 0.762 27 E HN 0.483 nan 8.360 nan 0.000 0.460 28 L N 0.113 121.227 121.223 -0.181 0.000 2.042 28 L HA -0.165 4.175 4.340 0.000 0.000 0.210 28 L C 1.339 177.914 176.870 -0.492 0.000 1.076 28 L CA 1.738 56.334 54.840 -0.407 0.000 0.749 28 L CB -0.144 41.527 42.059 -0.646 0.000 0.893 28 L HN 0.035 nan 8.230 nan 0.000 0.432 29 F N -0.604 119.330 119.950 -0.025 0.000 2.660 29 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 29 F C 1.080 176.877 175.800 -0.005 0.000 1.103 29 F CA -0.392 57.600 58.000 -0.013 0.000 1.340 29 F CB -0.517 38.480 39.000 -0.004 0.000 1.048 29 F HN -0.068 nan 8.300 nan 0.000 0.551 30 K N 0.474 120.929 120.400 0.093 0.000 2.368 30 K HA 0.372 4.692 4.320 0.000 0.000 0.282 30 K C 1.254 177.883 176.600 0.049 0.000 1.035 30 K CA 0.770 57.096 56.287 0.066 0.000 0.973 30 K CB 0.409 32.926 32.500 0.029 0.000 0.957 30 K HN 0.355 nan 8.250 nan 0.000 0.474 31 G N 3.304 112.134 108.800 0.050 0.000 2.168 31 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 31 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 31 G C -0.464 174.461 174.900 0.041 0.000 0.997 31 G CA 1.178 46.300 45.100 0.036 0.000 0.708 31 G HN 0.731 nan 8.290 nan 0.000 0.520 32 K N -1.777 118.663 120.400 0.066 0.000 2.548 32 K HA 0.709 5.029 4.320 0.000 0.000 0.282 32 K C -0.931 175.732 176.600 0.105 0.000 1.006 32 K CA -1.281 55.050 56.287 0.072 0.000 0.892 32 K CB 1.379 33.916 32.500 0.061 0.000 1.499 32 K HN 0.139 nan 8.250 nan 0.000 0.433 33 K N 0.299 120.756 120.400 0.095 0.000 2.159 33 K HA 0.556 4.876 4.320 0.000 0.000 0.266 33 K C -0.732 175.956 176.600 0.147 0.000 0.975 33 K CA -0.394 55.951 56.287 0.096 0.000 0.865 33 K CB 1.495 34.032 32.500 0.062 0.000 1.087 33 K HN 0.787 nan 8.250 nan 0.000 0.446 34 G N 1.176 110.081 108.800 0.175 0.000 2.727 34 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 34 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 34 G C -1.710 173.255 174.900 0.109 0.000 1.418 34 G CA -0.609 44.655 45.100 0.274 0.000 0.818 34 G HN 0.440 nan 8.290 nan 0.000 0.486 35 V N 0.309 120.333 119.914 0.184 0.000 2.540 35 V HA 0.614 4.735 4.120 0.000 0.000 0.302 35 V C -0.943 175.198 176.094 0.078 0.000 1.035 35 V CA -0.718 61.619 62.300 0.062 0.000 0.873 35 V CB 1.572 33.452 31.823 0.094 0.000 0.992 35 V HN 0.691 nan 8.190 nan 0.000 0.428 36 L N 6.705 127.891 121.223 -0.062 0.000 2.333 36 L HA 0.795 5.135 4.340 0.000 0.000 0.280 36 L C -0.888 175.921 176.870 -0.102 0.000 1.004 36 L CA -0.197 54.620 54.840 -0.039 0.000 0.820 36 L CB 1.247 43.276 42.059 -0.050 0.000 1.247 36 L HN 0.592 nan 8.230 nan 0.000 0.416 37 F N 2.411 122.044 119.950 -0.529 0.000 2.551 37 F HA 0.961 5.488 4.527 0.000 0.000 0.316 37 F C 0.083 175.326 175.800 -0.928 0.000 1.089 37 F CA -1.009 56.506 58.000 -0.808 0.000 0.915 37 F CB 1.367 39.890 39.000 -0.794 0.000 1.186 37 F HN 0.608 nan 8.300 nan 0.000 0.456 38 G N 1.376 109.401 108.800 -1.292 0.000 2.420 38 G HA2 0.637 4.597 3.960 0.000 0.000 0.331 38 G HA3 0.637 4.597 3.960 0.000 0.000 0.331 38 G C -1.409 173.383 174.900 -0.180 0.000 1.168 38 G CA -0.837 43.819 45.100 -0.740 0.000 0.936 38 G HN 1.341 nan 8.290 nan 0.000 0.479 39 V N 0.246 120.119 119.914 -0.068 0.000 2.735 39 V HA 0.632 4.752 4.120 0.000 0.000 0.310 39 V C -2.180 173.897 176.094 -0.028 0.000 1.061 39 V CA -2.241 60.101 62.300 0.071 0.000 0.913 39 V CB 2.347 34.251 31.823 0.134 0.000 1.005 39 V HN 0.429 nan 8.190 nan 0.000 0.428 40 P HA 0.156 nan 4.420 nan 0.000 0.216 40 P C 0.646 177.690 177.300 -0.427 0.000 1.150 40 P CA 1.885 64.859 63.100 -0.210 0.000 0.837 40 P CB 0.094 31.707 31.700 -0.145 0.000 0.786 41 G N -2.166 106.420 108.800 -0.356 0.000 2.733 41 G HA2 0.532 4.492 3.960 0.000 0.000 0.297 41 G HA3 0.532 4.492 3.960 0.000 0.000 0.297 41 G C -1.336 173.188 174.900 -0.628 0.000 1.452 41 G CA -0.144 44.690 45.100 -0.444 0.000 0.940 41 G HN 0.152 nan 8.290 nan 0.000 0.547 42 A N 0.806 123.119 122.820 -0.846 0.000 2.531 42 A HA 0.561 4.881 4.320 0.000 0.000 0.236 42 A C 0.807 177.787 177.584 -1.007 0.000 1.062 42 A CA 0.844 51.856 52.037 -1.707 0.000 0.760 42 A CB -0.534 17.887 19.000 -0.965 0.000 0.995 42 A HN 1.725 nan 8.150 nan 0.000 0.501 43 F N -0.794 118.356 119.950 -1.334 0.000 2.871 43 F HA -0.251 4.276 4.527 0.000 0.000 0.326 43 F C 1.376 177.141 175.800 -0.059 0.000 0.675 43 F CA 1.368 59.193 58.000 -0.291 0.000 1.188 43 F CB -2.495 36.428 39.000 -0.128 0.000 1.567 43 F HN 0.901 nan 8.300 nan 0.000 0.325 44 T N -2.528 112.035 114.554 0.013 0.000 2.899 44 T HA 0.475 4.825 4.350 0.000 0.000 0.284 44 T C -1.333 173.470 174.700 0.171 0.000 1.004 44 T CA -1.320 60.858 62.100 0.131 0.000 1.043 44 T CB 2.138 71.096 68.868 0.150 0.000 1.013 44 T HN -0.220 nan 8.240 nan 0.000 0.518 45 P HA 0.041 nan 4.420 nan 0.000 0.214 45 P C 1.875 179.266 177.300 0.153 0.000 1.162 45 P CA 1.301 64.496 63.100 0.159 0.000 0.879 45 P CB -0.443 31.331 31.700 0.123 0.000 0.786 46 G N -0.762 108.122 108.800 0.139 0.000 2.418 46 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 46 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 46 G C 1.560 176.567 174.900 0.179 0.000 1.158 46 G CA 1.007 46.184 45.100 0.129 0.000 0.771 46 G HN 0.239 nan 8.290 nan 0.000 0.545 47 C N 0.787 120.223 119.300 0.226 0.000 2.429 47 C HA 0.006 4.466 4.460 0.000 0.000 0.277 47 C C 3.365 178.587 174.990 0.386 0.000 1.262 47 C CA 1.294 60.522 59.018 0.350 0.000 1.733 47 C CB -0.824 27.088 27.740 0.286 0.000 2.010 47 C HN 0.393 nan 8.230 nan 0.000 0.483 48 S N 0.168 116.067 115.700 0.331 0.000 2.425 48 S HA -0.050 4.420 4.470 0.000 0.000 0.225 48 S C 1.797 176.392 174.600 -0.008 0.000 1.024 48 S CA 0.888 59.193 58.200 0.174 0.000 0.951 48 S CB -0.116 63.344 63.200 0.433 0.000 0.796 48 S HN 0.663 nan 8.310 nan 0.000 0.498 49 K N 0.174 120.635 120.400 0.101 0.000 2.323 49 K HA 0.187 4.507 4.320 0.000 0.000 0.197 49 K C 1.318 177.948 176.600 0.050 0.000 1.043 49 K CA 0.888 57.229 56.287 0.089 0.000 0.997 49 K CB 0.258 32.821 32.500 0.104 0.000 0.807 49 K HN 0.183 nan 8.250 nan 0.000 0.497 50 T N -1.367 113.223 114.554 0.061 0.000 3.280 50 T HA 0.018 4.368 4.350 0.000 0.000 0.256 50 T C 1.384 176.130 174.700 0.077 0.000 0.995 50 T CA -0.024 62.103 62.100 0.046 0.000 1.144 50 T CB -0.133 68.759 68.868 0.039 0.000 1.140 50 T HN 0.237 nan 8.240 nan 0.000 0.423 51 H N 0.630 119.711 119.070 0.018 0.000 2.256 51 H HA -0.018 4.538 4.556 0.000 0.000 0.299 51 H C 2.342 177.697 175.328 0.045 0.000 1.071 51 H CA 1.392 57.463 56.048 0.038 0.000 1.280 51 H CB -0.064 29.784 29.762 0.144 0.000 1.370 51 H HN 0.058 nan 8.280 nan 0.000 0.490 52 L N 1.292 122.587 121.223 0.119 0.000 1.989 52 L HA -0.080 4.260 4.340 0.000 0.000 0.211 52 L C -1.015 175.813 176.870 -0.069 0.000 1.071 52 L CA 1.640 56.473 54.840 -0.013 0.000 0.749 52 L CB -1.133 40.682 42.059 -0.407 0.000 0.890 52 L HN 0.226 nan 8.230 nan 0.000 0.431 53 P HA -0.093 nan 4.420 nan 0.000 0.218 53 P C 1.640 178.900 177.300 -0.067 0.000 1.148 53 P CA 1.779 64.833 63.100 -0.076 0.000 0.822 53 P CB -0.459 31.213 31.700 -0.048 0.000 0.784 54 G N -1.326 107.415 108.800 -0.099 0.000 2.422 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 54 G C 1.207 175.931 174.900 -0.293 0.000 1.146 54 G CA 0.353 45.328 45.100 -0.208 0.000 0.769 54 G HN 0.163 nan 8.290 nan 0.000 0.547 55 F N 0.357 120.178 119.950 -0.215 0.000 2.259 55 F HA 0.041 4.568 4.527 0.000 0.000 0.298 55 F C 2.775 178.518 175.800 -0.094 0.000 1.088 55 F CA 0.410 58.284 58.000 -0.211 0.000 1.358 55 F CB -0.246 38.515 39.000 -0.398 0.000 1.040 55 F HN -0.034 nan 8.300 nan 0.000 0.505 56 V N 0.833 120.791 119.914 0.074 0.000 2.295 56 V HA -0.291 3.829 4.120 0.000 0.000 0.246 56 V C 2.340 178.435 176.094 0.000 0.000 1.049 56 V CA 2.262 64.581 62.300 0.031 0.000 1.024 56 V CB -0.890 30.932 31.823 -0.001 0.000 0.648 56 V HN 0.442 nan 8.190 nan 0.000 0.447 57 E N -0.111 120.071 120.200 -0.030 0.000 2.110 57 E HA -0.247 4.103 4.350 0.000 0.000 0.193 57 E C 1.735 178.306 176.600 -0.047 0.000 0.988 57 E CA 1.158 57.535 56.400 -0.040 0.000 0.804 57 E CB -0.300 29.369 29.700 -0.053 0.000 0.745 57 E HN 0.499 nan 8.360 nan 0.000 0.458 58 Q N 0.139 119.895 119.800 -0.074 0.000 2.322 58 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 58 Q C 1.666 177.654 176.000 -0.020 0.000 0.923 58 Q CA 0.621 56.379 55.803 -0.076 0.000 0.949 58 Q CB 0.730 29.370 28.738 -0.163 0.000 1.039 58 Q HN 0.447 nan 8.270 nan 0.000 0.496 59 A N 1.107 123.933 122.820 0.009 0.000 1.892 59 A HA -0.261 4.059 4.320 0.000 0.000 0.218 59 A C 1.939 179.538 177.584 0.024 0.000 1.188 59 A CA 1.806 53.864 52.037 0.036 0.000 0.631 59 A CB -0.183 18.836 19.000 0.031 0.000 0.822 59 A HN 0.272 nan 8.150 nan 0.000 0.447 60 E N -0.199 120.006 120.200 0.008 0.000 2.106 60 E HA 0.034 4.384 4.350 0.000 0.000 0.192 60 E C 2.240 178.843 176.600 0.004 0.000 0.984 60 E CA 1.233 57.636 56.400 0.005 0.000 0.806 60 E CB -0.451 29.248 29.700 -0.002 0.000 0.750 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 A N 0.541 123.358 122.820 -0.005 0.000 1.933 61 A HA -0.151 4.169 4.320 0.000 0.000 0.218 61 A C 2.154 179.741 177.584 0.004 0.000 1.175 61 A CA 1.138 53.169 52.037 -0.009 0.000 0.628 61 A CB -0.645 18.338 19.000 -0.029 0.000 0.814 61 A HN 0.193 nan 8.150 nan 0.000 0.444 62 L N -0.812 120.422 121.223 0.018 0.000 2.056 62 L HA -0.176 4.164 4.340 0.000 0.000 0.207 62 L C 2.539 179.434 176.870 0.043 0.000 1.078 62 L CA 1.632 56.499 54.840 0.045 0.000 0.749 62 L CB -0.419 41.694 42.059 0.090 0.000 0.901 62 L HN 0.312 nan 8.230 nan 0.000 0.433 63 K N 0.201 120.623 120.400 0.035 0.000 2.097 63 K HA -0.133 4.187 4.320 0.000 0.000 0.206 63 K C 2.187 178.801 176.600 0.022 0.000 1.049 63 K CA 1.301 57.606 56.287 0.030 0.000 0.933 63 K CB -0.279 32.235 32.500 0.023 0.000 0.717 63 K HN 0.286 nan 8.250 nan 0.000 0.442 64 A N 1.534 124.364 122.820 0.016 0.000 2.070 64 A HA -0.129 4.191 4.320 0.000 0.000 0.220 64 A C 1.400 178.992 177.584 0.013 0.000 1.159 64 A CA 1.295 53.339 52.037 0.011 0.000 0.656 64 A CB -0.037 18.966 19.000 0.005 0.000 0.800 64 A HN 0.086 nan 8.150 nan 0.000 0.453 65 K N -1.050 119.361 120.400 0.019 0.000 2.446 65 K HA 0.239 4.559 4.320 0.000 0.000 0.203 65 K C 0.950 177.566 176.600 0.027 0.000 1.027 65 K CA 0.599 56.898 56.287 0.021 0.000 1.166 65 K CB -0.012 32.501 32.500 0.023 0.000 0.869 65 K HN 0.692 nan 8.250 nan 0.000 0.504 66 G N 1.036 109.853 108.800 0.028 0.000 2.157 66 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 66 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 66 G C 0.198 175.124 174.900 0.043 0.000 0.979 66 G CA 0.040 45.158 45.100 0.031 0.000 0.650 66 G HN 0.151 nan 8.290 nan 0.000 0.529 67 V N 1.189 121.134 119.914 0.052 0.000 2.446 67 V HA 0.195 4.315 4.120 0.000 0.000 0.276 67 V C 1.375 177.508 176.094 0.065 0.000 1.030 67 V CA 0.945 63.288 62.300 0.072 0.000 1.033 67 V CB 1.349 33.224 31.823 0.088 0.000 0.993 67 V HN 0.520 nan 8.190 nan 0.000 0.477 68 Q N 3.348 123.188 119.800 0.068 0.000 2.384 68 Q HA 0.282 4.622 4.340 0.000 0.000 0.207 68 Q C 0.037 176.058 176.000 0.035 0.000 0.904 68 Q CA 0.310 56.140 55.803 0.045 0.000 0.933 68 Q CB 1.557 30.316 28.738 0.035 0.000 1.077 68 Q HN 0.572 nan 8.270 nan 0.000 0.522 69 V N 0.161 120.114 119.914 0.066 0.000 2.969 69 V HA 0.424 4.544 4.120 0.000 0.000 0.304 69 V C -1.798 174.362 176.094 0.110 0.000 1.192 69 V CA -0.727 61.593 62.300 0.032 0.000 0.962 69 V CB 2.442 34.219 31.823 -0.077 0.000 1.045 69 V HN -0.212 nan 8.190 nan 0.000 0.428 70 V N 5.301 125.254 119.914 0.065 0.000 2.577 70 V HA 0.945 5.065 4.120 0.000 0.000 0.303 70 V C -0.008 176.084 176.094 -0.004 0.000 1.042 70 V CA 0.048 62.402 62.300 0.090 0.000 0.872 70 V CB 1.592 33.484 31.823 0.116 0.000 0.998 70 V HN 1.267 nan 8.190 nan 0.000 0.423 71 A N 3.164 125.955 122.820 -0.048 0.000 2.393 71 A HA 0.765 5.085 4.320 0.000 0.000 0.306 71 A C -0.766 176.468 177.584 -0.583 0.000 1.050 71 A CA -0.484 51.417 52.037 -0.227 0.000 0.724 71 A CB 1.693 20.594 19.000 -0.164 0.000 1.248 71 A HN 1.025 nan 8.150 nan 0.000 0.424 72 C N 3.644 122.468 119.300 -0.793 0.000 2.303 72 C HA 0.778 5.238 4.460 0.000 0.000 0.326 72 C C -0.786 173.827 174.990 -0.628 0.000 1.285 72 C CA -0.540 57.707 59.018 -1.284 0.000 1.675 72 C CB -0.196 26.826 27.740 -1.196 0.000 2.289 72 C HN 0.908 nan 8.230 nan 0.000 0.512 73 L N 6.491 127.377 121.223 -0.563 0.000 2.322 73 L HA 0.814 5.154 4.340 0.000 0.000 0.281 73 L C 0.024 176.775 176.870 -0.198 0.000 1.014 73 L CA 0.679 55.332 54.840 -0.311 0.000 0.815 73 L CB 1.918 43.796 42.059 -0.301 0.000 1.247 73 L HN 0.933 nan 8.230 nan 0.000 0.421 74 S N 2.779 118.412 115.700 -0.113 0.000 2.588 74 S HA 0.644 5.114 4.470 0.000 0.000 0.275 74 S C -0.927 173.642 174.600 -0.051 0.000 1.130 74 S CA -0.875 57.271 58.200 -0.090 0.000 0.855 74 S CB 1.557 64.671 63.200 -0.144 0.000 1.116 74 S HN 0.312 nan 8.310 nan 0.000 0.472 75 V N 2.826 122.705 119.914 -0.060 0.000 2.276 75 V HA 0.416 4.536 4.120 0.000 0.000 0.249 75 V C -0.278 175.783 176.094 -0.055 0.000 1.160 75 V CA 0.016 62.298 62.300 -0.031 0.000 1.042 75 V CB -1.388 30.420 31.823 -0.026 0.000 1.224 75 V HN 0.874 nan 8.190 nan 0.000 0.496 76 N N 1.760 120.447 118.700 -0.021 0.000 2.927 76 N HA 0.404 5.144 4.740 0.000 0.000 0.248 76 N C -1.279 174.245 175.510 0.023 0.000 1.443 76 N CA -0.979 52.066 53.050 -0.007 0.000 0.870 76 N CB 1.774 40.247 38.487 -0.023 0.000 1.444 76 N HN 0.661 nan 8.380 nan 0.000 0.519 77 D N -0.438 119.983 120.400 0.034 0.000 2.358 77 D HA 0.423 5.063 4.640 0.000 0.000 0.244 77 D C 0.570 176.882 176.300 0.020 0.000 1.163 77 D CA -0.708 53.301 54.000 0.014 0.000 0.945 77 D CB 0.841 41.664 40.800 0.038 0.000 1.152 77 D HN 0.521 nan 8.370 nan 0.000 0.451 78 A N 0.341 123.115 122.820 -0.076 0.000 2.066 78 A HA -0.026 4.294 4.320 0.000 0.000 0.218 78 A C 1.660 179.229 177.584 -0.025 0.000 1.157 78 A CA 0.513 52.507 52.037 -0.071 0.000 0.670 78 A CB -0.888 18.021 19.000 -0.151 0.000 0.804 78 A HN 0.566 nan 8.150 nan 0.000 0.453 79 F N -0.262 119.718 119.950 0.050 0.000 2.102 79 F HA -0.128 4.399 4.527 0.000 0.000 0.298 79 F C 2.457 178.329 175.800 0.120 0.000 1.105 79 F CA 1.331 59.369 58.000 0.065 0.000 1.239 79 F CB -0.859 38.164 39.000 0.037 0.000 0.991 79 F HN 0.035 nan 8.300 nan 0.000 0.474 80 V N 0.018 120.120 119.914 0.313 0.000 2.307 80 V HA -0.290 3.830 4.120 0.000 0.000 0.245 80 V C 2.558 178.865 176.094 0.355 0.000 1.045 80 V CA 2.382 64.880 62.300 0.330 0.000 1.024 80 V CB -1.314 30.651 31.823 0.237 0.000 0.651 80 V HN 0.546 nan 8.190 nan 0.000 0.449 81 T N -1.412 113.279 114.554 0.229 0.000 2.788 81 T HA -0.097 4.253 4.350 0.000 0.000 0.268 81 T C 1.966 176.807 174.700 0.235 0.000 1.044 81 T CA 1.535 63.776 62.100 0.235 0.000 1.139 81 T CB -0.836 68.118 68.868 0.143 0.000 0.867 81 T HN 0.469 nan 8.240 nan 0.000 0.454 82 G N 1.342 110.256 108.800 0.190 0.000 2.418 82 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 82 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 82 G C 1.696 176.707 174.900 0.185 0.000 1.158 82 G CA 0.518 45.709 45.100 0.152 0.000 0.771 82 G HN 0.454 nan 8.290 nan 0.000 0.545 83 E N -0.248 120.116 120.200 0.274 0.000 2.106 83 E HA -0.119 4.231 4.350 0.000 0.000 0.192 83 E C 2.028 178.842 176.600 0.358 0.000 0.984 83 E CA 0.629 57.220 56.400 0.318 0.000 0.806 83 E CB -0.296 29.631 29.700 0.379 0.000 0.750 83 E HN 0.624 nan 8.360 nan 0.000 0.458 84 W N 1.831 123.161 121.300 0.050 0.000 2.358 84 W HA -0.075 4.585 4.660 0.000 0.000 0.303 84 W C 2.318 178.780 176.519 -0.095 0.000 1.208 84 W CA 2.106 59.221 57.345 -0.383 0.000 1.274 84 W CB -0.818 28.252 29.460 -0.650 0.000 1.138 84 W HN 0.070 nan 8.180 nan 0.000 0.515 85 G N 0.154 108.926 108.800 -0.046 0.000 2.418 85 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 85 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 85 G C 1.631 176.470 174.900 -0.102 0.000 1.158 85 G CA 1.036 46.037 45.100 -0.164 0.000 0.771 85 G HN 0.274 nan 8.290 nan 0.000 0.545 86 R N 0.452 120.939 120.500 -0.021 0.000 2.096 86 R HA 0.059 4.399 4.340 0.000 0.000 0.235 86 R C 2.910 179.174 176.300 -0.061 0.000 1.127 86 R CA 1.065 57.156 56.100 -0.015 0.000 0.968 86 R CB -0.299 30.024 30.300 0.038 0.000 0.861 86 R HN 0.342 nan 8.270 nan 0.000 0.440 87 A N 0.202 122.970 122.820 -0.088 0.000 2.121 87 A HA -0.120 4.201 4.320 0.000 0.000 0.218 87 A C 0.959 178.209 177.584 -0.558 0.000 1.154 87 A CA 1.098 52.998 52.037 -0.228 0.000 0.679 87 A CB -0.180 18.743 19.000 -0.129 0.000 0.795 87 A HN 0.318 nan 8.150 nan 0.000 0.458 88 H N -1.087 117.873 119.070 -0.184 0.000 2.581 88 H HA 0.206 4.762 4.556 0.000 0.000 0.275 88 H C -0.359 174.882 175.328 -0.144 0.000 1.126 88 H CA 0.027 55.955 56.048 -0.199 0.000 1.097 88 H CB 0.128 29.666 29.762 -0.374 0.000 1.626 88 H HN 0.487 nan 8.280 nan 0.000 0.565 89 K N 0.456 120.817 120.400 -0.066 0.000 3.148 89 K HA -0.192 4.128 4.320 0.000 0.000 0.267 89 K C 0.910 177.488 176.600 -0.036 0.000 0.996 89 K CA 0.393 56.655 56.287 -0.042 0.000 0.737 89 K CB -1.123 31.359 32.500 -0.030 0.000 1.308 89 K HN 0.393 nan 8.250 nan 0.000 0.470 90 A N 0.723 123.511 122.820 -0.053 0.000 2.169 90 A HA -0.049 4.271 4.320 0.000 0.000 0.212 90 A C 0.795 178.355 177.584 -0.040 0.000 1.153 90 A CA 0.571 52.574 52.037 -0.057 0.000 0.756 90 A CB -0.031 18.907 19.000 -0.103 0.000 0.813 90 A HN 0.520 nan 8.150 nan 0.000 0.471 91 E N -0.070 120.110 120.200 -0.033 0.000 2.585 91 E HA 0.282 4.632 4.350 0.000 0.000 0.252 91 E C 1.158 177.746 176.600 -0.020 0.000 0.981 91 E CA 1.038 57.422 56.400 -0.025 0.000 0.943 91 E CB -0.400 29.290 29.700 -0.018 0.000 0.923 91 E HN 0.830 nan 8.360 nan 0.000 0.486 92 G N 4.348 113.135 108.800 -0.021 0.000 2.184 92 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 92 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 92 G C 0.839 175.734 174.900 -0.009 0.000 0.975 92 G CA 0.737 45.828 45.100 -0.016 0.000 0.642 92 G HN 0.576 nan 8.290 nan 0.000 0.536 93 K N -1.368 119.027 120.400 -0.008 0.000 2.362 93 K HA 0.471 4.791 4.320 0.000 0.000 0.203 93 K C 0.199 176.812 176.600 0.022 0.000 1.198 93 K CA 0.849 57.142 56.287 0.010 0.000 0.908 93 K CB 1.335 33.841 32.500 0.010 0.000 1.236 93 K HN 0.240 nan 8.250 nan 0.000 0.487 94 V N 3.215 123.128 119.914 -0.002 0.000 2.623 94 V HA 0.292 4.412 4.120 0.000 0.000 0.304 94 V C -0.881 175.169 176.094 -0.073 0.000 1.054 94 V CA -1.052 61.241 62.300 -0.011 0.000 0.882 94 V CB 1.938 33.778 31.823 0.028 0.000 1.002 94 V HN 0.168 nan 8.190 nan 0.000 0.424 95 R N 4.321 124.760 120.500 -0.101 0.000 2.298 95 R HA 0.424 4.764 4.340 0.000 0.000 0.310 95 R C -0.940 175.261 176.300 -0.165 0.000 1.068 95 R CA -0.582 55.444 56.100 -0.124 0.000 0.957 95 R CB 0.943 31.158 30.300 -0.142 0.000 1.003 95 R HN 0.381 nan 8.270 nan 0.000 0.454 96 L N 5.609 126.757 121.223 -0.126 0.000 2.257 96 L HA 0.419 4.759 4.340 0.000 0.000 0.290 96 L C 0.085 176.903 176.870 -0.086 0.000 1.044 96 L CA -0.204 54.570 54.840 -0.110 0.000 0.810 96 L CB 0.697 42.736 42.059 -0.033 0.000 1.193 96 L HN 0.404 nan 8.230 nan 0.000 0.425 97 L N 3.127 124.278 121.223 -0.120 0.000 2.346 97 L HA 0.708 5.048 4.340 0.000 0.000 0.276 97 L C 0.134 176.971 176.870 -0.055 0.000 1.006 97 L CA -0.623 54.156 54.840 -0.102 0.000 0.817 97 L CB 2.058 44.017 42.059 -0.167 0.000 1.272 97 L HN 0.627 nan 8.230 nan 0.000 0.421 98 A N 1.239 124.067 122.820 0.012 0.000 2.304 98 A HA 0.536 4.856 4.320 0.000 0.000 0.323 98 A C -0.861 176.798 177.584 0.126 0.000 1.195 98 A CA -0.328 51.749 52.037 0.067 0.000 0.826 98 A CB 0.893 19.952 19.000 0.097 0.000 1.184 98 A HN 0.677 nan 8.150 nan 0.000 0.496 99 D N 3.564 124.019 120.400 0.092 0.000 2.441 99 D HA 0.301 4.941 4.640 0.000 0.000 0.287 99 D C -1.721 174.648 176.300 0.115 0.000 1.198 99 D CA -1.705 52.370 54.000 0.124 0.000 0.894 99 D CB 1.132 41.982 40.800 0.083 0.000 1.070 99 D HN 0.211 nan 8.370 nan 0.000 0.499 100 P HA -0.110 nan 4.420 nan 0.000 0.220 100 P C 1.087 178.424 177.300 0.061 0.000 1.148 100 P CA 1.087 64.226 63.100 0.065 0.000 0.803 100 P CB 0.001 31.716 31.700 0.024 0.000 0.782 101 T N -5.284 109.322 114.554 0.086 0.000 3.107 101 T HA 0.349 4.699 4.350 0.000 0.000 0.249 101 T C 1.397 176.139 174.700 0.069 0.000 1.096 101 T CA 0.414 62.555 62.100 0.069 0.000 1.012 101 T CB -1.067 67.844 68.868 0.072 0.000 0.977 101 T HN 0.229 nan 8.240 nan 0.000 0.527 102 G N 0.928 109.776 108.800 0.080 0.000 2.198 102 G HA2 -0.176 3.784 3.960 0.000 0.000 0.260 102 G HA3 -0.176 3.784 3.960 0.000 0.000 0.260 102 G C 1.043 175.997 174.900 0.091 0.000 1.025 102 G CA 0.112 45.262 45.100 0.084 0.000 0.769 102 G HN 1.018 nan 8.290 nan 0.000 0.507 103 A N -0.589 122.293 122.820 0.105 0.000 1.933 103 A HA 0.194 4.514 4.320 0.000 0.000 0.218 103 A C 1.949 179.592 177.584 0.099 0.000 1.175 103 A CA 2.111 54.201 52.037 0.087 0.000 0.628 103 A CB -0.356 18.697 19.000 0.090 0.000 0.814 103 A HN 1.205 nan 8.150 nan 0.000 0.444 104 F N 0.970 120.924 119.950 0.008 0.000 2.113 104 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 104 F C 2.349 178.139 175.800 -0.016 0.000 1.103 104 F CA 1.551 59.551 58.000 -0.000 0.000 1.248 104 F CB -0.671 38.343 39.000 0.023 0.000 0.999 104 F HN 0.209 nan 8.300 nan 0.000 0.475 105 G N 0.027 108.895 108.800 0.113 0.000 2.422 105 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 105 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 105 G C 1.727 176.574 174.900 -0.088 0.000 1.146 105 G CA 0.873 45.975 45.100 0.004 0.000 0.769 105 G HN 0.330 nan 8.290 nan 0.000 0.547 106 K N 0.029 120.399 120.400 -0.049 0.000 2.057 106 K HA -0.025 4.295 4.320 0.000 0.000 0.207 106 K C 2.382 178.917 176.600 -0.108 0.000 1.049 106 K CA 1.059 57.312 56.287 -0.057 0.000 0.931 106 K CB -0.033 32.455 32.500 -0.021 0.000 0.714 106 K HN 0.129 nan 8.250 nan 0.000 0.440 107 E N -0.080 120.024 120.200 -0.160 0.000 2.274 107 E HA -0.084 4.266 4.350 0.000 0.000 0.194 107 E C 1.530 177.971 176.600 -0.266 0.000 0.996 107 E CA 1.366 57.648 56.400 -0.196 0.000 0.840 107 E CB 0.290 29.860 29.700 -0.217 0.000 0.772 107 E HN 0.456 nan 8.360 nan 0.000 0.491 108 T N -2.930 111.405 114.554 -0.364 0.000 3.040 108 T HA 0.078 4.428 4.350 0.000 0.000 0.266 108 T C 0.378 174.929 174.700 -0.249 0.000 1.005 108 T CA 0.307 62.182 62.100 -0.374 0.000 0.906 108 T CB 0.346 68.826 68.868 -0.646 0.000 1.082 108 T HN -0.123 nan 8.240 nan 0.000 0.531 109 D N 0.333 120.624 120.400 -0.181 0.000 2.800 109 D HA -0.135 4.505 4.640 0.000 0.000 0.232 109 D C 0.283 176.517 176.300 -0.109 0.000 1.137 109 D CA 0.376 54.307 54.000 -0.115 0.000 0.718 109 D CB -1.763 38.981 40.800 -0.093 0.000 1.084 109 D HN 0.568 nan 8.370 nan 0.000 0.432 110 L N -0.337 120.809 121.223 -0.128 0.000 2.728 110 L HA 0.269 4.609 4.340 0.000 0.000 0.238 110 L C 0.994 177.875 176.870 0.018 0.000 1.143 110 L CA -0.303 54.484 54.840 -0.087 0.000 0.937 110 L CB 0.130 42.070 42.059 -0.199 0.000 1.225 110 L HN 0.098 nan 8.230 nan 0.000 0.507 111 L N 0.640 121.870 121.223 0.012 0.000 2.395 111 L HA 0.222 4.562 4.340 0.000 0.000 0.269 111 L C 0.282 177.179 176.870 0.044 0.000 1.133 111 L CA -0.443 54.422 54.840 0.042 0.000 0.812 111 L CB 1.003 43.081 42.059 0.030 0.000 1.125 111 L HN 0.035 nan 8.230 nan 0.000 0.452 112 L N 1.217 122.477 121.223 0.061 0.000 2.473 112 L HA 0.016 4.356 4.340 0.000 0.000 0.265 112 L C 0.564 177.467 176.870 0.054 0.000 1.243 112 L CA -0.310 54.569 54.840 0.065 0.000 0.822 112 L CB 0.161 42.273 42.059 0.088 0.000 1.101 112 L HN 0.695 nan 8.230 nan 0.000 0.507 113 D N -0.535 119.897 120.400 0.053 0.000 2.376 113 D HA -0.072 4.568 4.640 0.000 0.000 0.281 113 D C 0.527 176.859 176.300 0.053 0.000 1.215 113 D CA -0.121 53.905 54.000 0.043 0.000 1.062 113 D CB -0.022 40.799 40.800 0.035 0.000 1.124 113 D HN 0.665 nan 8.370 nan 0.000 0.550 114 D N -1.388 119.038 120.400 0.044 0.000 2.349 114 D HA -0.102 4.538 4.640 0.000 0.000 0.224 114 D C 1.412 177.742 176.300 0.051 0.000 1.029 114 D CA 0.263 54.291 54.000 0.047 0.000 0.879 114 D CB -0.065 40.755 40.800 0.033 0.000 0.906 114 D HN 0.208 nan 8.370 nan 0.000 0.528 115 S N 0.051 115.782 115.700 0.052 0.000 2.399 115 S HA -0.058 4.413 4.470 0.000 0.000 0.231 115 S C 1.751 176.377 174.600 0.043 0.000 1.022 115 S CA 0.599 58.825 58.200 0.043 0.000 0.983 115 S CB -0.162 63.065 63.200 0.044 0.000 0.803 115 S HN 0.401 nan 8.310 nan 0.000 0.480 116 L N 0.806 122.077 121.223 0.079 0.000 2.857 116 L HA 0.286 4.626 4.340 0.000 0.000 0.249 116 L C 1.531 178.451 176.870 0.084 0.000 1.172 116 L CA -0.175 54.705 54.840 0.067 0.000 0.980 116 L CB 0.357 42.517 42.059 0.169 0.000 1.299 116 L HN 0.093 nan 8.230 nan 0.000 0.535 117 V N 0.213 120.181 119.914 0.089 0.000 2.469 117 V HA -0.286 3.834 4.120 0.000 0.000 0.251 117 V C 2.663 178.780 176.094 0.039 0.000 1.064 117 V CA 2.295 64.649 62.300 0.089 0.000 1.066 117 V CB -0.446 31.417 31.823 0.066 0.000 0.667 117 V HN 0.715 nan 8.190 nan 0.000 0.461 118 S N 0.998 116.697 115.700 -0.002 0.000 2.419 118 S HA -0.154 4.317 4.470 0.000 0.000 0.233 118 S C 1.871 176.429 174.600 -0.069 0.000 1.016 118 S CA 1.788 59.972 58.200 -0.027 0.000 0.974 118 S CB -0.597 62.584 63.200 -0.031 0.000 0.786 118 S HN 0.790 nan 8.310 nan 0.000 0.492 119 I N -4.434 116.047 120.570 -0.148 0.000 3.339 119 I HA 0.387 4.557 4.170 0.000 0.000 0.285 119 I C 1.561 177.512 176.117 -0.277 0.000 1.201 119 I CA 0.226 61.359 61.300 -0.278 0.000 1.434 119 I CB -0.217 37.507 38.000 -0.460 0.000 1.152 119 I HN 0.058 nan 8.210 nan 0.000 0.443 120 F N 2.087 122.042 119.950 0.008 0.000 2.656 120 F HA 0.466 4.993 4.527 0.000 0.000 0.291 120 F C 2.104 177.908 175.800 0.007 0.000 1.122 120 F CA 0.527 58.531 58.000 0.007 0.000 1.427 120 F CB 0.132 39.138 39.000 0.010 0.000 1.125 120 F HN 0.311 nan 8.300 nan 0.000 0.583 121 G N 0.522 109.421 108.800 0.166 0.000 2.213 121 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 121 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 121 G C 0.022 174.979 174.900 0.096 0.000 0.991 121 G CA 0.325 45.487 45.100 0.102 0.000 0.629 121 G HN 0.570 nan 8.290 nan 0.000 0.517 122 N N -1.638 117.139 118.700 0.129 0.000 3.179 122 N HA 0.508 5.248 4.740 0.000 0.000 0.250 122 N C -0.828 174.746 175.510 0.107 0.000 1.507 122 N CA -1.077 52.028 53.050 0.092 0.000 0.883 122 N CB 0.296 38.823 38.487 0.066 0.000 1.435 122 N HN 0.242 nan 8.380 nan 0.000 0.532 123 R N 0.298 120.842 120.500 0.073 0.000 2.216 123 R HA 0.428 4.768 4.340 0.000 0.000 0.332 123 R C -0.050 176.270 176.300 0.033 0.000 1.056 123 R CA -0.682 55.459 56.100 0.068 0.000 0.901 123 R CB 0.600 30.933 30.300 0.054 0.000 1.039 123 R HN 0.317 nan 8.270 nan 0.000 0.456 124 R N 2.115 122.617 120.500 0.003 0.000 2.549 124 R HA 0.352 4.692 4.340 0.000 0.000 0.259 124 R C 0.292 176.591 176.300 -0.003 0.000 1.095 124 R CA -0.971 55.080 56.100 -0.083 0.000 1.148 124 R CB 0.483 30.587 30.300 -0.326 0.000 1.181 124 R HN 0.430 nan 8.270 nan 0.000 0.571 125 L N 1.812 123.045 121.223 0.017 0.000 2.397 125 L HA 0.173 4.513 4.340 0.000 0.000 0.271 125 L C 0.761 177.711 176.870 0.135 0.000 1.148 125 L CA 0.038 54.951 54.840 0.122 0.000 0.825 125 L CB 0.366 42.551 42.059 0.210 0.000 1.117 125 L HN 0.235 nan 8.230 nan 0.000 0.456 126 K N 2.431 122.940 120.400 0.182 0.000 2.414 126 K HA 0.080 4.400 4.320 0.000 0.000 0.272 126 K C 0.075 176.855 176.600 0.299 0.000 0.993 126 K CA -0.152 56.253 56.287 0.197 0.000 0.964 126 K CB 0.345 32.950 32.500 0.174 0.000 0.925 126 K HN 0.423 nan 8.250 nan 0.000 0.487 127 R N 3.094 123.732 120.500 0.230 0.000 2.401 127 R HA 0.151 4.491 4.340 0.000 0.000 0.299 127 R C -0.903 175.592 176.300 0.326 0.000 1.064 127 R CA 0.022 56.265 56.100 0.238 0.000 1.000 127 R CB 0.067 30.449 30.300 0.137 0.000 0.973 127 R HN 0.538 nan 8.270 nan 0.000 0.438 128 F N 0.498 120.592 119.950 0.241 0.000 2.711 128 F HA 0.622 5.149 4.527 0.000 0.000 0.313 128 F C -1.481 174.486 175.800 0.279 0.000 1.141 128 F CA -0.975 57.147 58.000 0.203 0.000 0.941 128 F CB 1.459 40.550 39.000 0.152 0.000 1.349 128 F HN 0.430 nan 8.300 nan 0.000 0.464 129 S N 1.637 117.566 115.700 0.382 0.000 2.564 129 S HA 0.867 5.338 4.470 0.000 0.000 0.274 129 S C -1.334 173.477 174.600 0.351 0.000 1.124 129 S CA -0.841 57.524 58.200 0.276 0.000 0.869 129 S CB 2.024 65.389 63.200 0.277 0.000 1.105 129 S HN 0.886 nan 8.310 nan 0.000 0.472 130 M N 1.900 121.647 119.600 0.246 0.000 2.433 130 M HA 0.441 4.921 4.480 0.000 0.000 0.290 130 M C -1.563 174.762 176.300 0.042 0.000 1.173 130 M CA -0.751 54.641 55.300 0.153 0.000 0.905 130 M CB 2.583 35.269 32.600 0.142 0.000 1.692 130 M HN 0.544 nan 8.290 nan 0.000 0.462 131 V N 3.108 123.032 119.914 0.018 0.000 2.439 131 V HA 0.517 4.637 4.120 0.000 0.000 0.282 131 V C -0.533 175.506 176.094 -0.092 0.000 1.039 131 V CA -0.611 61.676 62.300 -0.021 0.000 0.913 131 V CB 1.656 33.486 31.823 0.012 0.000 0.983 131 V HN 0.619 nan 8.190 nan 0.000 0.460 132 V N 5.113 124.915 119.914 -0.187 0.000 2.444 132 V HA 0.464 4.584 4.120 0.000 0.000 0.294 132 V C -0.321 175.714 176.094 -0.098 0.000 1.022 132 V CA -0.554 61.600 62.300 -0.243 0.000 0.850 132 V CB 1.583 32.995 31.823 -0.686 0.000 0.992 132 V HN 0.919 nan 8.190 nan 0.000 0.426 133 Q N 2.989 122.768 119.800 -0.034 0.000 2.327 133 Q HA 0.332 4.672 4.340 0.000 0.000 0.270 133 Q C -0.276 175.745 176.000 0.034 0.000 1.022 133 Q CA -0.460 55.353 55.803 0.017 0.000 0.773 133 Q CB 0.987 29.732 28.738 0.013 0.000 1.251 133 Q HN 0.851 nan 8.270 nan 0.000 0.457 134 D N 3.226 123.666 120.400 0.066 0.000 2.686 134 D HA -0.228 4.412 4.640 0.000 0.000 0.235 134 D C 0.677 177.017 176.300 0.066 0.000 1.160 134 D CA 2.067 56.108 54.000 0.069 0.000 0.645 134 D CB -1.062 39.764 40.800 0.044 0.000 1.039 134 D HN 1.056 nan 8.370 nan 0.000 0.423 135 G N -1.321 107.533 108.800 0.090 0.000 2.225 135 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 135 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 135 G C 0.336 175.252 174.900 0.026 0.000 0.988 135 G CA 0.274 45.421 45.100 0.078 0.000 0.625 135 G HN 0.519 nan 8.290 nan 0.000 0.527 136 I N 1.667 122.239 120.570 0.004 0.000 2.412 136 I HA 0.423 4.593 4.170 0.000 0.000 0.296 136 I C 0.911 177.008 176.117 -0.032 0.000 0.987 136 I CA -1.164 60.130 61.300 -0.009 0.000 1.180 136 I CB 1.531 39.531 38.000 -0.001 0.000 1.340 136 I HN -0.116 nan 8.210 nan 0.000 0.455 137 V N 7.780 127.675 119.914 -0.033 0.000 2.446 137 V HA 0.087 4.207 4.120 0.000 0.000 0.276 137 V C 1.377 177.458 176.094 -0.021 0.000 1.030 137 V CA -0.021 62.257 62.300 -0.037 0.000 1.033 137 V CB 0.310 32.117 31.823 -0.027 0.000 0.993 137 V HN 0.676 nan 8.190 nan 0.000 0.477 138 K N 3.186 123.576 120.400 -0.018 0.000 2.348 138 K HA 0.466 4.786 4.320 0.000 0.000 0.194 138 K C 0.379 176.983 176.600 0.006 0.000 1.052 138 K CA 0.600 56.884 56.287 -0.005 0.000 1.004 138 K CB 1.228 33.726 32.500 -0.003 0.000 0.873 138 K HN 0.730 nan 8.250 nan 0.000 0.523 139 A N 1.019 123.847 122.820 0.013 0.000 2.547 139 A HA 0.634 4.954 4.320 0.000 0.000 0.297 139 A C -1.977 175.637 177.584 0.049 0.000 1.056 139 A CA -0.692 51.363 52.037 0.030 0.000 0.688 139 A CB 1.429 20.451 19.000 0.038 0.000 1.282 139 A HN 0.055 nan 8.150 nan 0.000 0.400 140 L N 2.042 123.299 121.223 0.057 0.000 2.470 140 L HA 0.639 4.979 4.340 0.000 0.000 0.268 140 L C -1.709 175.218 176.870 0.096 0.000 0.964 140 L CA -0.372 54.518 54.840 0.083 0.000 0.839 140 L CB 1.962 44.044 42.059 0.037 0.000 1.276 140 L HN 0.658 nan 8.230 nan 0.000 0.403 141 N N 4.597 123.390 118.700 0.154 0.000 2.448 141 N HA 0.569 5.309 4.740 0.000 0.000 0.279 141 N C -1.460 174.167 175.510 0.195 0.000 1.025 141 N CA -0.302 52.833 53.050 0.142 0.000 0.898 141 N CB 2.767 41.336 38.487 0.137 0.000 1.303 141 N HN 0.338 nan 8.380 nan 0.000 0.495 142 V N 1.755 121.754 119.914 0.141 0.000 2.487 142 V HA 0.193 4.313 4.120 0.000 0.000 0.298 142 V C 0.186 176.346 176.094 0.110 0.000 1.028 142 V CA -0.883 61.514 62.300 0.161 0.000 0.860 142 V CB 2.107 33.994 31.823 0.106 0.000 0.991 142 V HN 0.437 nan 8.190 nan 0.000 0.427 143 E N 5.802 126.070 120.200 0.113 0.000 2.480 143 E HA 0.045 4.395 4.350 0.000 0.000 0.258 143 E C -1.629 175.007 176.600 0.059 0.000 0.984 143 E CA -1.439 55.001 56.400 0.067 0.000 0.930 143 E CB 1.030 30.764 29.700 0.057 0.000 0.936 143 E HN 0.403 nan 8.360 nan 0.000 0.466 144 P HA -0.150 nan 4.420 nan 0.000 0.221 144 P C 0.524 177.845 177.300 0.036 0.000 1.145 144 P CA 1.218 64.339 63.100 0.035 0.000 0.795 144 P CB 0.272 31.987 31.700 0.025 0.000 0.775 145 D N -2.776 117.648 120.400 0.039 0.000 2.440 145 D HA 0.156 4.796 4.640 0.000 0.000 0.216 145 D C 1.432 177.764 176.300 0.054 0.000 1.150 145 D CA 0.167 54.192 54.000 0.040 0.000 0.832 145 D CB -0.536 40.285 40.800 0.034 0.000 0.992 145 D HN 0.176 nan 8.370 nan 0.000 0.502 146 G N 0.661 109.499 108.800 0.064 0.000 2.377 146 G HA2 -0.395 3.565 3.960 0.000 0.000 0.250 146 G HA3 -0.395 3.565 3.960 0.000 0.000 0.250 146 G C 1.180 176.136 174.900 0.093 0.000 1.039 146 G CA 1.377 46.526 45.100 0.083 0.000 0.625 146 G HN 0.793 nan 8.290 nan 0.000 0.526 147 T N -2.239 112.361 114.554 0.078 0.000 3.009 147 T HA 0.549 4.899 4.350 0.000 0.000 0.267 147 T C 1.577 176.309 174.700 0.054 0.000 0.942 147 T CA 1.088 63.237 62.100 0.082 0.000 0.883 147 T CB 0.455 69.385 68.868 0.103 0.000 1.192 147 T HN 1.477 nan 8.240 nan 0.000 0.524 148 G N 1.478 110.299 108.800 0.034 0.000 2.583 148 G HA2 0.543 4.503 3.960 0.000 0.000 0.275 148 G HA3 0.543 4.503 3.960 0.000 0.000 0.275 148 G C -0.532 174.350 174.900 -0.031 0.000 1.342 148 G CA -0.684 44.422 45.100 0.011 0.000 1.030 148 G HN 0.474 nan 8.290 nan 0.000 0.520 149 L N 1.153 122.351 121.223 -0.042 0.000 2.495 149 L HA 0.348 4.688 4.340 0.000 0.000 0.248 149 L C 0.833 177.657 176.870 -0.076 0.000 1.229 149 L CA -0.262 54.525 54.840 -0.087 0.000 0.942 149 L CB 1.043 43.067 42.059 -0.059 0.000 1.242 149 L HN 0.890 nan 8.230 nan 0.000 0.484 150 T N -4.451 110.056 114.554 -0.079 0.000 3.277 150 T HA -0.050 4.300 4.350 0.000 0.000 0.136 150 T C 1.572 176.243 174.700 -0.049 0.000 0.874 150 T CA 0.624 62.693 62.100 -0.052 0.000 0.823 150 T CB -0.217 68.636 68.868 -0.026 0.000 1.493 150 T HN 0.383 nan 8.240 nan 0.000 0.296 151 C N 3.192 122.480 119.300 -0.020 0.000 2.449 151 C HA 0.277 4.737 4.460 0.000 0.000 0.283 151 C C 2.715 177.718 174.990 0.023 0.000 1.453 151 C CA 0.665 59.684 59.018 0.003 0.000 1.779 151 C CB -1.949 25.806 27.740 0.024 0.000 1.779 151 C HN 0.765 nan 8.230 nan 0.000 0.546 152 S N 0.141 115.841 115.700 0.000 0.000 2.575 152 S HA 0.333 4.804 4.470 0.000 0.000 0.215 152 S C 0.432 175.088 174.600 0.094 0.000 0.966 152 S CA -0.285 57.956 58.200 0.068 0.000 0.911 152 S CB -0.544 62.680 63.200 0.040 0.000 0.780 152 S HN 0.702 nan 8.310 nan 0.000 0.514 153 L N 0.894 122.081 121.223 -0.060 0.000 2.466 153 L HA 0.437 4.777 4.340 0.000 0.000 0.257 153 L C 1.941 178.644 176.870 -0.279 0.000 1.189 153 L CA -0.221 54.543 54.840 -0.128 0.000 0.813 153 L CB 0.130 42.087 42.059 -0.172 0.000 1.118 153 L HN 0.229 nan 8.230 nan 0.000 0.471 154 A N 2.384 124.736 122.820 -0.779 0.000 1.917 154 A HA -0.092 4.228 4.320 0.000 0.000 0.219 154 A C -0.338 176.993 177.584 -0.421 0.000 1.182 154 A CA 1.667 53.059 52.037 -1.074 0.000 0.633 154 A CB -1.659 16.437 19.000 -1.505 0.000 0.819 154 A HN 0.717 nan 8.150 nan 0.000 0.448 155 P HA -0.156 nan 4.420 nan 0.000 0.216 155 P C 1.272 178.511 177.300 -0.103 0.000 1.150 155 P CA 1.538 64.541 63.100 -0.161 0.000 0.837 155 P CB -0.121 31.501 31.700 -0.130 0.000 0.786 156 N N -0.747 117.901 118.700 -0.087 0.000 2.188 156 N HA -0.107 4.633 4.740 0.000 0.000 0.184 156 N C 1.664 177.170 175.510 -0.006 0.000 1.018 156 N CA 0.951 53.981 53.050 -0.034 0.000 0.858 156 N CB -0.731 37.747 38.487 -0.015 0.000 0.989 156 N HN -0.057 nan 8.380 nan 0.000 0.426 157 I N 0.551 121.124 120.570 0.006 0.000 2.179 157 I HA -0.220 3.950 4.170 0.000 0.000 0.242 157 I C 1.943 178.076 176.117 0.027 0.000 1.088 157 I CA 0.896 62.230 61.300 0.056 0.000 1.357 157 I CB -0.600 37.489 38.000 0.150 0.000 1.051 157 I HN 0.197 nan 8.210 nan 0.000 0.409 158 I N 1.023 121.586 120.570 -0.011 0.000 2.194 158 I HA -0.345 3.825 4.170 0.000 0.000 0.246 158 I C 2.666 178.780 176.117 -0.006 0.000 1.093 158 I CA 1.890 63.182 61.300 -0.013 0.000 1.355 158 I CB -0.239 37.733 38.000 -0.045 0.000 1.046 158 I HN 0.288 nan 8.210 nan 0.000 0.413 159 S N -0.231 115.462 115.700 -0.011 0.000 2.474 159 S HA -0.173 4.297 4.470 0.000 0.000 0.235 159 S C 1.727 176.330 174.600 0.004 0.000 0.997 159 S CA 0.762 58.959 58.200 -0.006 0.000 0.949 159 S CB -0.250 62.943 63.200 -0.012 0.000 0.766 159 S HN 0.551 nan 8.310 nan 0.000 0.517 160 Q N 0.075 119.883 119.800 0.013 0.000 2.356 160 Q HA 0.413 4.753 4.340 0.000 0.000 0.205 160 Q C 0.270 176.283 176.000 0.021 0.000 0.901 160 Q CA -0.150 55.664 55.803 0.019 0.000 0.938 160 Q CB 0.222 28.978 28.738 0.029 0.000 1.081 160 Q HN 0.529 nan 8.270 nan 0.000 0.517 161 L N 0.000 121.236 121.223 0.022 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.854 54.840 0.024 0.000 0.813 161 L CB 0.000 42.077 42.059 0.029 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502