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 1fhj_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.149 176.094 0.091 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 H N 5.461 124.516 119.070 -0.024 0.000 2.334 2 H HA 0.443 5.001 4.556 0.003 0.000 0.307 2 H C 0.303 175.612 175.328 -0.032 0.000 1.092 2 H CA 0.886 56.919 56.048 -0.024 0.000 1.567 2 H CB 0.496 30.246 29.762 -0.021 0.000 1.505 2 H HN 0.635 nan 8.280 nan 0.000 0.637 3 L N 2.731 123.775 121.223 -0.298 0.000 3.162 3 L HA -0.170 4.171 4.340 0.002 0.000 0.673 3 L C 0.214 176.805 176.870 -0.465 0.000 1.045 3 L CA 0.649 55.302 54.840 -0.311 0.000 1.297 3 L CB -1.509 40.424 42.059 -0.211 0.000 1.732 3 L HN 0.608 nan 8.230 nan 0.000 0.855 4 T N -0.794 113.540 114.554 -0.365 0.000 2.903 4 T HA 0.460 4.811 4.350 0.002 0.000 0.314 4 T C 1.631 176.233 174.700 -0.163 0.000 1.078 4 T CA -0.097 61.855 62.100 -0.246 0.000 1.114 4 T CB 1.484 70.308 68.868 -0.074 0.000 0.987 4 T HN 0.757 nan 8.240 nan 0.000 0.548 5 A N 1.163 123.916 122.820 -0.112 0.000 1.940 5 A HA -0.252 4.070 4.320 0.002 0.000 0.221 5 A C 2.310 179.853 177.584 -0.068 0.000 1.190 5 A CA 2.385 54.374 52.037 -0.079 0.000 0.647 5 A CB -1.231 17.741 19.000 -0.047 0.000 0.821 5 A HN 1.072 nan 8.150 nan 0.000 0.457 6 E N -0.368 119.797 120.200 -0.058 0.000 2.077 6 E HA -0.230 4.122 4.350 0.002 0.000 0.193 6 E C 1.910 178.471 176.600 -0.065 0.000 0.989 6 E CA 1.345 57.715 56.400 -0.049 0.000 0.800 6 E CB -0.182 29.496 29.700 -0.036 0.000 0.746 6 E HN 0.773 nan 8.360 nan 0.000 0.452 7 E N 0.451 120.599 120.200 -0.086 0.000 2.077 7 E HA -0.175 4.177 4.350 0.002 0.000 0.193 7 E C 2.144 178.664 176.600 -0.132 0.000 0.989 7 E CA 1.083 57.417 56.400 -0.109 0.000 0.800 7 E CB 0.044 29.670 29.700 -0.122 0.000 0.746 7 E HN 0.198 nan 8.360 nan 0.000 0.452 8 K N 0.381 120.704 120.400 -0.129 0.000 2.063 8 K HA -0.097 4.224 4.320 0.002 0.000 0.208 8 K C 2.399 178.943 176.600 -0.093 0.000 1.048 8 K CA 1.151 57.363 56.287 -0.125 0.000 0.928 8 K CB -0.110 32.325 32.500 -0.108 0.000 0.713 8 K HN -0.077 nan 8.250 nan 0.000 0.442 9 S N 0.880 116.540 115.700 -0.067 0.000 2.382 9 S HA -0.079 4.393 4.470 0.002 0.000 0.228 9 S C 1.756 176.338 174.600 -0.031 0.000 1.027 9 S CA 0.844 59.022 58.200 -0.038 0.000 0.991 9 S CB -0.096 63.088 63.200 -0.027 0.000 0.823 9 S HN 0.086 nan 8.310 nan 0.000 0.469 10 L N 1.155 122.350 121.223 -0.047 0.000 2.046 10 L HA -0.037 4.304 4.340 0.002 0.000 0.208 10 L C 2.321 179.180 176.870 -0.017 0.000 1.077 10 L CA 1.374 56.197 54.840 -0.029 0.000 0.747 10 L CB -1.225 40.804 42.059 -0.051 0.000 0.896 10 L HN 0.157 nan 8.230 nan 0.000 0.432 11 V N -1.235 118.601 119.914 -0.130 0.000 2.237 11 V HA -0.264 3.858 4.120 0.002 0.000 0.245 11 V C 2.462 178.544 176.094 -0.020 0.000 1.046 11 V CA 1.910 64.047 62.300 -0.272 0.000 1.007 11 V CB -0.674 30.863 31.823 -0.477 0.000 0.638 11 V HN 0.423 nan 8.190 nan 0.000 0.445 12 S N 0.540 116.231 115.700 -0.015 0.000 2.382 12 S HA -0.122 4.349 4.470 0.002 0.000 0.228 12 S C 2.056 176.731 174.600 0.125 0.000 1.027 12 S CA 1.281 59.526 58.200 0.074 0.000 0.991 12 S CB -0.742 62.475 63.200 0.028 0.000 0.823 12 S HN 0.699 nan 8.310 nan 0.000 0.469 13 G N 1.743 110.588 108.800 0.076 0.000 2.446 13 G HA2 -0.146 3.816 3.960 0.002 0.000 0.217 13 G HA3 -0.146 3.816 3.960 0.002 0.000 0.217 13 G C 1.310 176.250 174.900 0.067 0.000 1.168 13 G CA 0.499 45.637 45.100 0.063 0.000 0.771 13 G HN 0.393 nan 8.290 nan 0.000 0.551 14 L N -0.636 120.638 121.223 0.085 0.000 2.072 14 L HA 0.047 4.388 4.340 0.002 0.000 0.205 14 L C 2.497 179.387 176.870 0.034 0.000 1.079 14 L CA 1.132 55.949 54.840 -0.040 0.000 0.752 14 L CB -0.455 41.622 42.059 0.031 0.000 0.906 14 L HN 0.487 nan 8.230 nan 0.000 0.436 15 W N 0.864 122.191 121.300 0.046 0.000 2.421 15 W HA -0.150 4.511 4.660 0.002 0.000 0.270 15 W C 1.791 178.349 176.519 0.065 0.000 1.233 15 W CA 1.166 58.560 57.345 0.082 0.000 1.226 15 W CB -0.136 29.404 29.460 0.134 0.000 1.121 15 W HN 0.272 nan 8.180 nan 0.000 0.579 16 G N 0.339 109.228 108.800 0.148 0.000 2.509 16 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 16 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 16 G C 1.406 176.319 174.900 0.021 0.000 1.124 16 G CA 0.438 45.582 45.100 0.073 0.000 0.776 16 G HN 0.241 nan 8.290 nan 0.000 0.547 17 K N -0.058 120.360 120.400 0.031 0.000 2.358 17 K HA 0.236 4.558 4.320 0.002 0.000 0.197 17 K C -0.020 176.665 176.600 0.141 0.000 1.025 17 K CA -0.281 56.074 56.287 0.113 0.000 1.104 17 K CB 1.324 33.977 32.500 0.256 0.000 0.855 17 K HN 0.088 nan 8.250 nan 0.000 0.531 18 V N 3.057 122.941 119.914 -0.051 0.000 2.508 18 V HA -0.015 4.106 4.120 0.002 0.000 0.281 18 V C 0.239 176.207 176.094 -0.210 0.000 1.041 18 V CA -0.531 61.657 62.300 -0.187 0.000 1.016 18 V CB 0.636 31.979 31.823 -0.800 0.000 0.984 18 V HN 0.241 nan 8.190 nan 0.000 0.478 19 N N 4.698 123.322 118.700 -0.126 0.000 2.482 19 N HA 0.041 4.783 4.740 0.002 0.000 0.242 19 N C 0.648 176.085 175.510 -0.120 0.000 1.100 19 N CA 0.089 53.081 53.050 -0.097 0.000 0.946 19 N CB 1.287 39.741 38.487 -0.055 0.000 1.227 19 N HN 0.463 nan 8.380 nan 0.000 0.508 20 V N 3.041 122.875 119.914 -0.133 0.000 2.867 20 V HA -0.136 3.985 4.120 0.002 0.000 0.260 20 V C 1.047 177.122 176.094 -0.033 0.000 1.099 20 V CA 1.733 63.975 62.300 -0.096 0.000 1.122 20 V CB -0.223 31.571 31.823 -0.049 0.000 0.708 20 V HN 0.556 nan 8.190 nan 0.000 0.490 21 D N -0.293 120.091 120.400 -0.026 0.000 2.194 21 D HA -0.093 4.549 4.640 0.002 0.000 0.204 21 D C 2.090 178.389 176.300 -0.003 0.000 0.964 21 D CA 1.401 55.397 54.000 -0.006 0.000 0.846 21 D CB 0.197 40.992 40.800 -0.008 0.000 0.962 21 D HN 0.661 nan 8.370 nan 0.000 0.490 22 E N 0.132 120.327 120.200 -0.010 0.000 2.079 22 E HA -0.011 4.341 4.350 0.002 0.000 0.191 22 E C 2.358 178.958 176.600 -0.000 0.000 0.961 22 E CA 0.076 56.483 56.400 0.011 0.000 0.823 22 E CB 0.255 29.976 29.700 0.035 0.000 0.789 22 E HN -0.048 nan 8.360 nan 0.000 0.459 23 V N 1.533 121.417 119.914 -0.050 0.000 2.324 23 V HA -0.259 3.862 4.120 0.002 0.000 0.250 23 V C 2.365 178.414 176.094 -0.075 0.000 1.060 23 V CA 2.219 64.440 62.300 -0.133 0.000 1.042 23 V CB -1.029 30.662 31.823 -0.220 0.000 0.650 23 V HN 0.433 nan 8.190 nan 0.000 0.450 24 G N -0.328 108.459 108.800 -0.022 0.000 2.418 24 G HA2 -0.150 3.811 3.960 0.002 0.000 0.217 24 G HA3 -0.150 3.811 3.960 0.002 0.000 0.217 24 G C 1.603 176.523 174.900 0.034 0.000 1.158 24 G CA 0.910 46.028 45.100 0.029 0.000 0.771 24 G HN 0.602 nan 8.290 nan 0.000 0.545 25 G N 0.135 108.952 108.800 0.028 0.000 2.422 25 G HA2 -0.105 3.857 3.960 0.002 0.000 0.218 25 G HA3 -0.105 3.857 3.960 0.002 0.000 0.218 25 G C 1.521 176.427 174.900 0.011 0.000 1.140 25 G CA 1.079 46.199 45.100 0.034 0.000 0.775 25 G HN 0.530 nan 8.290 nan 0.000 0.545 26 E N 0.380 120.578 120.200 -0.003 0.000 2.072 26 E HA -0.003 4.348 4.350 0.002 0.000 0.191 26 E C 2.739 179.317 176.600 -0.038 0.000 0.985 26 E CA 0.884 57.275 56.400 -0.016 0.000 0.801 26 E CB -0.172 29.523 29.700 -0.009 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.452 27 A N 1.414 124.210 122.820 -0.040 0.000 1.898 27 A HA -0.125 4.196 4.320 0.002 0.000 0.216 27 A C 2.210 179.794 177.584 -0.001 0.000 1.181 27 A CA 0.855 52.875 52.037 -0.028 0.000 0.620 27 A CB -0.635 18.351 19.000 -0.023 0.000 0.819 27 A HN 0.403 nan 8.150 nan 0.000 0.442 28 L N -0.620 120.608 121.223 0.009 0.000 2.056 28 L HA -0.098 4.244 4.340 0.002 0.000 0.207 28 L C 2.569 179.392 176.870 -0.079 0.000 1.078 28 L CA 1.572 56.400 54.840 -0.020 0.000 0.749 28 L CB -0.838 41.221 42.059 -0.001 0.000 0.901 28 L HN 0.473 nan 8.230 nan 0.000 0.433 29 G N -0.306 108.460 108.800 -0.056 0.000 2.446 29 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 29 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 29 G C 1.633 176.489 174.900 -0.074 0.000 1.168 29 G CA 0.555 45.616 45.100 -0.065 0.000 0.771 29 G HN 0.333 nan 8.290 nan 0.000 0.551 30 R N -0.531 119.930 120.500 -0.065 0.000 2.096 30 R HA 0.035 4.377 4.340 0.002 0.000 0.235 30 R C 2.503 178.759 176.300 -0.073 0.000 1.127 30 R CA 0.980 57.031 56.100 -0.081 0.000 0.968 30 R CB -0.481 29.771 30.300 -0.080 0.000 0.861 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 1.195 122.407 121.223 -0.018 0.000 2.012 31 L HA -0.165 4.177 4.340 0.002 0.000 0.210 31 L C 1.953 178.804 176.870 -0.032 0.000 1.073 31 L CA 1.677 56.552 54.840 0.057 0.000 0.748 31 L CB -0.280 41.823 42.059 0.073 0.000 0.891 31 L HN 0.115 nan 8.230 nan 0.000 0.431 32 L N -1.005 120.164 121.223 -0.090 0.000 2.131 32 L HA -0.224 4.117 4.340 0.002 0.000 0.210 32 L C 2.420 179.214 176.870 -0.126 0.000 1.092 32 L CA 1.351 56.124 54.840 -0.112 0.000 0.759 32 L CB -0.510 41.465 42.059 -0.138 0.000 0.903 32 L HN 0.322 nan 8.230 nan 0.000 0.435 33 I N -1.220 119.270 120.570 -0.133 0.000 2.277 33 I HA -0.169 4.003 4.170 0.002 0.000 0.243 33 I C 2.325 178.310 176.117 -0.220 0.000 1.094 33 I CA 0.709 61.923 61.300 -0.143 0.000 1.393 33 I CB -0.147 37.781 38.000 -0.120 0.000 1.078 33 I HN -0.035 nan 8.210 nan 0.000 0.417 34 V N -0.338 119.379 119.914 -0.329 0.000 2.548 34 V HA -0.192 3.929 4.120 0.002 0.000 0.249 34 V C 0.241 175.830 176.094 -0.841 0.000 1.055 34 V CA 1.328 63.273 62.300 -0.593 0.000 1.065 34 V CB -0.680 30.669 31.823 -0.790 0.000 0.681 34 V HN 0.320 nan 8.190 nan 0.000 0.462 35 Y N -0.922 119.155 120.300 -0.372 0.000 2.837 35 Y HA 0.403 4.954 4.550 0.002 0.000 0.356 35 Y C -1.812 173.533 175.900 -0.925 0.000 1.035 35 Y CA -3.021 54.539 58.100 -0.899 0.000 1.165 35 Y CB 0.443 38.269 38.460 -1.058 0.000 1.147 35 Y HN 0.145 nan 8.280 nan 0.000 0.628 36 P HA -0.238 nan 4.420 nan 0.000 0.218 36 P C 1.252 178.529 177.300 -0.038 0.000 1.150 36 P CA 2.137 65.159 63.100 -0.129 0.000 0.841 36 P CB -0.044 31.671 31.700 0.026 0.000 0.784 37 W N -0.392 120.978 121.300 0.116 0.000 2.465 37 W HA -0.098 4.563 4.660 0.003 0.000 0.268 37 W C 1.638 178.229 176.519 0.120 0.000 1.242 37 W CA 1.460 58.854 57.345 0.081 0.000 1.248 37 W CB -2.492 27.011 29.460 0.072 0.000 1.118 37 W HN -0.070 nan 8.180 nan 0.000 0.587 38 T N -1.455 112.989 114.554 -0.184 0.000 2.962 38 T HA -0.205 4.147 4.350 0.002 0.000 0.270 38 T C 1.532 176.451 174.700 0.364 0.000 1.088 38 T CA 1.577 63.808 62.100 0.218 0.000 1.127 38 T CB -0.614 68.319 68.868 0.109 0.000 0.883 38 T HN 0.473 nan 8.240 nan 0.000 0.493 39 Q N 1.092 120.993 119.800 0.168 0.000 2.291 39 Q HA -0.121 4.221 4.340 0.002 0.000 0.206 39 Q C 2.526 178.592 176.000 0.110 0.000 0.976 39 Q CA 1.369 57.281 55.803 0.181 0.000 0.875 39 Q CB -0.356 28.425 28.738 0.071 0.000 0.927 39 Q HN 0.779 nan 8.270 nan 0.000 0.450 40 R N 0.154 120.626 120.500 -0.046 0.000 2.159 40 R HA -0.145 4.197 4.340 0.002 0.000 0.237 40 R C 1.303 177.394 176.300 -0.348 0.000 1.131 40 R CA 1.539 57.500 56.100 -0.233 0.000 0.982 40 R CB -0.439 29.646 30.300 -0.360 0.000 0.868 40 R HN 0.183 nan 8.270 nan 0.000 0.453 41 F N -0.128 119.726 119.950 -0.160 0.000 2.661 41 F HA 0.141 4.670 4.527 0.003 0.000 0.298 41 F C 0.486 175.836 175.800 -0.750 0.000 1.137 41 F CA 0.331 58.042 58.000 -0.481 0.000 1.454 41 F CB 0.254 38.811 39.000 -0.738 0.000 1.103 41 F HN -0.077 nan 8.300 nan 0.000 0.577 42 F N -0.895 118.997 119.950 -0.097 0.000 2.928 42 F HA 0.221 4.750 4.527 0.003 0.000 0.337 42 F C 1.032 176.765 175.800 -0.111 0.000 1.259 42 F CA -0.739 57.050 58.000 -0.351 0.000 1.267 42 F CB -0.356 38.226 39.000 -0.697 0.000 0.986 42 F HN -0.204 nan 8.300 nan 0.000 0.507 43 D N 0.709 121.154 120.400 0.075 0.000 2.123 43 D HA -0.190 4.452 4.640 0.002 0.000 0.196 43 D C 2.300 178.702 176.300 0.171 0.000 0.992 43 D CA 2.033 56.090 54.000 0.096 0.000 0.833 43 D CB 0.195 41.019 40.800 0.041 0.000 0.954 43 D HN 0.238 nan 8.370 nan 0.000 0.455 44 S N -1.390 114.454 115.700 0.241 0.000 2.607 44 S HA -0.010 4.462 4.470 0.002 0.000 0.224 44 S C 1.473 176.322 174.600 0.415 0.000 0.969 44 S CA -0.040 58.331 58.200 0.285 0.000 0.927 44 S CB -0.793 62.561 63.200 0.257 0.000 0.772 44 S HN 0.287 nan 8.310 nan 0.000 0.533 45 F N 1.994 122.004 119.950 0.100 0.000 2.765 45 F HA 0.361 4.889 4.527 0.002 0.000 0.302 45 F C 1.874 177.709 175.800 0.058 0.000 1.111 45 F CA 0.070 58.123 58.000 0.088 0.000 1.359 45 F CB 0.163 39.227 39.000 0.108 0.000 1.097 45 F HN 0.559 nan 8.300 nan 0.000 0.577 46 G N 0.557 109.487 108.800 0.216 0.000 2.484 46 G HA2 -0.280 3.682 3.960 0.002 0.000 0.225 46 G HA3 -0.280 3.682 3.960 0.002 0.000 0.225 46 G C -1.031 173.936 174.900 0.112 0.000 1.250 46 G CA -0.500 44.674 45.100 0.123 0.000 0.926 46 G HN 0.119 nan 8.290 nan 0.000 0.581 47 D N 1.078 121.525 120.400 0.078 0.000 2.363 47 D HA 0.432 5.074 4.640 0.002 0.000 0.263 47 D C 1.388 177.724 176.300 0.061 0.000 1.258 47 D CA 0.322 54.358 54.000 0.059 0.000 0.907 47 D CB 0.239 41.063 40.800 0.040 0.000 1.107 47 D HN 0.457 nan 8.370 nan 0.000 0.495 48 L N 2.459 123.715 121.223 0.054 0.000 3.039 48 L HA 0.016 4.358 4.340 0.002 0.000 0.269 48 L C 2.243 179.124 176.870 0.018 0.000 1.169 48 L CA -0.015 54.847 54.840 0.038 0.000 0.986 48 L CB 0.007 42.093 42.059 0.045 0.000 1.377 48 L HN 0.342 nan 8.230 nan 0.000 0.575 49 S N -0.240 115.472 115.700 0.020 0.000 2.400 49 S HA -0.187 4.284 4.470 0.002 0.000 0.234 49 S C 1.180 175.782 174.600 0.002 0.000 1.049 49 S CA 1.765 59.972 58.200 0.012 0.000 1.039 49 S CB -1.040 62.168 63.200 0.014 0.000 0.856 49 S HN 0.571 nan 8.310 nan 0.000 0.465 50 T N -2.799 111.755 114.554 0.000 0.000 2.930 50 T HA 0.603 4.954 4.350 0.002 0.000 0.290 50 T C -2.620 172.071 174.700 -0.014 0.000 1.052 50 T CA -2.078 60.017 62.100 -0.008 0.000 1.017 50 T CB 1.690 70.555 68.868 -0.005 0.000 1.137 50 T HN -0.170 nan 8.240 nan 0.000 0.511 51 P HA -0.028 nan 4.420 nan 0.000 0.215 51 P C 0.604 177.892 177.300 -0.021 0.000 1.153 51 P CA 1.186 64.268 63.100 -0.030 0.000 0.853 51 P CB -0.062 31.616 31.700 -0.035 0.000 0.788 52 D N -0.680 119.711 120.400 -0.015 0.000 2.117 52 D HA -0.134 4.508 4.640 0.002 0.000 0.197 52 D C 2.059 178.357 176.300 -0.003 0.000 0.987 52 D CA 1.506 55.500 54.000 -0.009 0.000 0.829 52 D CB -0.785 40.011 40.800 -0.007 0.000 0.961 52 D HN 0.032 nan 8.370 nan 0.000 0.460 53 A N 0.383 123.204 122.820 0.000 0.000 1.902 53 A HA -0.156 4.165 4.320 0.002 0.000 0.217 53 A C 2.376 179.968 177.584 0.013 0.000 1.181 53 A CA 1.195 53.238 52.037 0.009 0.000 0.623 53 A CB -0.865 18.142 19.000 0.012 0.000 0.818 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N -0.013 119.903 119.914 0.004 0.000 2.295 54 V HA -0.255 3.867 4.120 0.002 0.000 0.246 54 V C 2.514 178.609 176.094 0.002 0.000 1.049 54 V CA 1.945 64.245 62.300 0.000 0.000 1.024 54 V CB -0.637 31.172 31.823 -0.025 0.000 0.648 54 V HN 0.516 nan 8.190 nan 0.000 0.447 55 M N 0.585 120.182 119.600 -0.005 0.000 2.557 55 M HA -0.004 4.478 4.480 0.002 0.000 0.259 55 M C 1.952 178.255 176.300 0.005 0.000 1.086 55 M CA 1.427 56.725 55.300 -0.003 0.000 1.096 55 M CB -1.145 31.449 32.600 -0.009 0.000 1.424 55 M HN 0.624 nan 8.290 nan 0.000 0.488 56 S N -1.535 114.170 115.700 0.008 0.000 2.559 56 S HA 0.119 4.591 4.470 0.002 0.000 0.226 56 S C 0.618 175.227 174.600 0.015 0.000 1.000 56 S CA -0.594 57.611 58.200 0.009 0.000 0.948 56 S CB -0.122 63.081 63.200 0.005 0.000 0.870 56 S HN 0.378 nan 8.310 nan 0.000 0.497 57 N N 2.301 121.016 118.700 0.025 0.000 2.427 57 N HA 0.248 4.990 4.740 0.002 0.000 0.269 57 N C 1.214 176.742 175.510 0.031 0.000 1.235 57 N CA 0.618 53.690 53.050 0.037 0.000 0.934 57 N CB 1.238 39.767 38.487 0.069 0.000 1.121 57 N HN 0.339 nan 8.380 nan 0.000 0.480 58 A N 5.411 128.235 122.820 0.007 0.000 1.940 58 A HA -0.143 4.179 4.320 0.002 0.000 0.219 58 A C 2.104 179.671 177.584 -0.028 0.000 1.176 58 A CA 1.116 53.148 52.037 -0.008 0.000 0.631 58 A CB -0.196 18.792 19.000 -0.020 0.000 0.814 58 A HN 0.638 nan 8.150 nan 0.000 0.446 59 K N -0.237 120.110 120.400 -0.089 0.000 2.097 59 K HA -0.033 4.288 4.320 0.002 0.000 0.205 59 K C 1.979 178.577 176.600 -0.004 0.000 1.050 59 K CA 1.222 57.348 56.287 -0.269 0.000 0.938 59 K CB -0.620 31.425 32.500 -0.758 0.000 0.718 59 K HN 0.343 nan 8.250 nan 0.000 0.442 60 V N 1.295 121.319 119.914 0.184 0.000 2.295 60 V HA -0.252 3.869 4.120 0.002 0.000 0.246 60 V C 2.180 178.375 176.094 0.169 0.000 1.049 60 V CA 1.765 64.217 62.300 0.253 0.000 1.024 60 V CB -0.286 31.614 31.823 0.128 0.000 0.648 60 V HN 0.318 nan 8.190 nan 0.000 0.447 61 K N 0.255 120.713 120.400 0.096 0.000 2.057 61 K HA -0.097 4.224 4.320 0.002 0.000 0.207 61 K C 2.279 178.927 176.600 0.079 0.000 1.049 61 K CA 1.506 57.835 56.287 0.069 0.000 0.931 61 K CB -0.451 32.072 32.500 0.038 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.673 123.539 122.820 0.077 0.000 1.898 62 A HA -0.210 4.112 4.320 0.002 0.000 0.216 62 A C 1.997 179.661 177.584 0.133 0.000 1.181 62 A CA 1.797 53.879 52.037 0.074 0.000 0.620 62 A CB -0.735 18.285 19.000 0.033 0.000 0.819 62 A HN 0.411 nan 8.150 nan 0.000 0.442 63 H N -0.458 118.693 119.070 0.135 0.000 2.389 63 H HA 0.031 4.588 4.556 0.003 0.000 0.299 63 H C 2.105 177.551 175.328 0.196 0.000 1.081 63 H CA 1.673 57.857 56.048 0.226 0.000 1.345 63 H CB -0.448 29.582 29.762 0.448 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.415 109.309 108.800 0.156 0.000 2.440 64 G HA2 -0.342 3.620 3.960 0.002 0.000 0.218 64 G HA3 -0.342 3.620 3.960 0.002 0.000 0.218 64 G C 1.726 176.655 174.900 0.048 0.000 1.154 64 G CA 1.067 46.220 45.100 0.088 0.000 0.767 64 G HN 0.371 nan 8.290 nan 0.000 0.552 65 K N 0.662 121.090 120.400 0.046 0.000 2.147 65 K HA -0.023 4.299 4.320 0.002 0.000 0.205 65 K C 2.242 178.869 176.600 0.046 0.000 1.049 65 K CA 1.208 57.523 56.287 0.047 0.000 0.936 65 K CB -0.188 32.337 32.500 0.041 0.000 0.722 65 K HN 0.103 nan 8.250 nan 0.000 0.446 66 K N -0.195 120.201 120.400 -0.006 0.000 2.103 66 K HA 0.065 4.387 4.320 0.002 0.000 0.204 66 K C 1.918 178.515 176.600 -0.005 0.000 1.052 66 K CA 0.959 57.232 56.287 -0.023 0.000 0.945 66 K CB -0.421 32.033 32.500 -0.076 0.000 0.722 66 K HN -0.005 nan 8.250 nan 0.000 0.443 67 V N 0.997 120.882 119.914 -0.049 0.000 2.358 67 V HA -0.183 3.938 4.120 0.002 0.000 0.246 67 V C 2.192 178.467 176.094 0.302 0.000 1.047 67 V CA 1.240 63.596 62.300 0.094 0.000 1.035 67 V CB -0.346 31.547 31.823 0.116 0.000 0.658 67 V HN 0.274 nan 8.190 nan 0.000 0.452 68 L N 0.261 121.648 121.223 0.273 0.000 2.093 68 L HA -0.135 4.206 4.340 0.002 0.000 0.208 68 L C 2.408 179.514 176.870 0.392 0.000 1.085 68 L CA 1.817 56.882 54.840 0.375 0.000 0.755 68 L CB -1.073 41.119 42.059 0.222 0.000 0.904 68 L HN 0.445 nan 8.230 nan 0.000 0.435 69 N N -0.437 118.408 118.700 0.241 0.000 2.120 69 N HA -0.147 4.594 4.740 0.002 0.000 0.188 69 N C 1.923 177.544 175.510 0.184 0.000 1.024 69 N CA 1.367 54.536 53.050 0.198 0.000 0.852 69 N CB -0.061 38.494 38.487 0.112 0.000 1.003 69 N HN 0.191 nan 8.380 nan 0.000 0.424 70 S N 0.404 116.198 115.700 0.158 0.000 2.370 70 S HA -0.043 4.428 4.470 0.002 0.000 0.226 70 S C 1.789 176.478 174.600 0.148 0.000 1.033 70 S CA 0.773 59.023 58.200 0.083 0.000 1.011 70 S CB -0.322 62.929 63.200 0.085 0.000 0.852 70 S HN 0.279 nan 8.310 nan 0.000 0.457 71 F N 1.777 121.840 119.950 0.190 0.000 2.134 71 F HA -0.120 4.409 4.527 0.003 0.000 0.299 71 F C 2.761 178.572 175.800 0.018 0.000 1.097 71 F CA 1.138 59.219 58.000 0.135 0.000 1.264 71 F CB -0.386 38.669 39.000 0.092 0.000 1.001 71 F HN 0.104 nan 8.300 nan 0.000 0.479 72 S N -0.317 115.576 115.700 0.321 0.000 2.399 72 S HA -0.189 4.283 4.470 0.002 0.000 0.231 72 S C 1.486 176.140 174.600 0.089 0.000 1.022 72 S CA 1.415 59.750 58.200 0.226 0.000 0.983 72 S CB -0.336 63.105 63.200 0.401 0.000 0.803 72 S HN 0.366 nan 8.310 nan 0.000 0.480 73 D N 1.111 121.541 120.400 0.051 0.000 2.149 73 D HA 0.009 4.650 4.640 0.002 0.000 0.201 73 D C 2.155 178.400 176.300 -0.090 0.000 0.972 73 D CA 1.089 55.055 54.000 -0.056 0.000 0.835 73 D CB -0.810 39.898 40.800 -0.153 0.000 0.966 73 D HN 0.460 nan 8.370 nan 0.000 0.476 74 G N 0.467 109.251 108.800 -0.027 0.000 2.443 74 G HA2 -0.170 3.792 3.960 0.002 0.000 0.219 74 G HA3 -0.170 3.792 3.960 0.002 0.000 0.219 74 G C 1.512 176.435 174.900 0.038 0.000 1.131 74 G CA 0.164 45.325 45.100 0.100 0.000 0.775 74 G HN 0.150 nan 8.290 nan 0.000 0.547 75 L N 0.230 121.434 121.223 -0.032 0.000 2.217 75 L HA 0.121 4.463 4.340 0.002 0.000 0.211 75 L C 2.434 179.259 176.870 -0.075 0.000 1.107 75 L CA 1.182 55.952 54.840 -0.117 0.000 0.783 75 L CB -0.127 41.759 42.059 -0.288 0.000 0.919 75 L HN 0.038 nan 8.230 nan 0.000 0.442 76 K N -0.579 119.795 120.400 -0.044 0.000 2.243 76 K HA 0.097 4.419 4.320 0.002 0.000 0.201 76 K C 0.503 177.083 176.600 -0.033 0.000 1.051 76 K CA 0.548 56.818 56.287 -0.029 0.000 0.970 76 K CB -0.289 32.203 32.500 -0.013 0.000 0.755 76 K HN 0.405 nan 8.250 nan 0.000 0.465 77 N N 0.902 119.580 118.700 -0.037 0.000 2.610 77 N HA 0.207 4.949 4.740 0.002 0.000 0.309 77 N C 0.654 176.158 175.510 -0.011 0.000 1.536 77 N CA -0.137 52.894 53.050 -0.032 0.000 0.954 77 N CB 0.389 38.842 38.487 -0.056 0.000 1.310 77 N HN -0.119 nan 8.380 nan 0.000 0.502 78 L N -0.071 121.141 121.223 -0.018 0.000 2.187 78 L HA -0.178 4.163 4.340 0.002 0.000 0.213 78 L C 1.254 178.124 176.870 -0.001 0.000 1.100 78 L CA 1.258 56.090 54.840 -0.014 0.000 0.765 78 L CB 0.007 42.035 42.059 -0.051 0.000 0.904 78 L HN 0.398 nan 8.230 nan 0.000 0.437 79 D N -0.670 119.728 120.400 -0.004 0.000 2.340 79 D HA -0.040 4.601 4.640 0.002 0.000 0.220 79 D C 0.464 176.777 176.300 0.021 0.000 1.039 79 D CA 0.456 54.462 54.000 0.009 0.000 0.866 79 D CB 0.131 40.936 40.800 0.008 0.000 0.913 79 D HN 0.197 nan 8.370 nan 0.000 0.523 80 N N 0.735 119.448 118.700 0.022 0.000 2.646 80 N HA 0.008 4.749 4.740 0.002 0.000 0.296 80 N C 0.740 176.280 175.510 0.049 0.000 1.886 80 N CA -0.157 52.909 53.050 0.026 0.000 0.855 80 N CB -0.007 38.481 38.487 0.003 0.000 1.336 80 N HN -0.185 nan 8.380 nan 0.000 0.496 81 L N 0.912 122.193 121.223 0.097 0.000 2.042 81 L HA 0.002 4.344 4.340 0.002 0.000 0.210 81 L C 1.982 179.011 176.870 0.264 0.000 1.076 81 L CA 1.665 56.637 54.840 0.220 0.000 0.749 81 L CB -0.452 41.705 42.059 0.165 0.000 0.893 81 L HN 0.337 nan 8.230 nan 0.000 0.432 82 K N -1.075 119.421 120.400 0.159 0.000 2.034 82 K HA -0.203 4.118 4.320 0.002 0.000 0.214 82 K C 1.988 178.632 176.600 0.072 0.000 1.051 82 K CA 1.595 57.970 56.287 0.145 0.000 0.931 82 K CB -0.783 31.801 32.500 0.140 0.000 0.715 82 K HN 0.485 nan 8.250 nan 0.000 0.446 83 G N 0.123 108.937 108.800 0.023 0.000 2.402 83 G HA2 -0.212 3.750 3.960 0.002 0.000 0.216 83 G HA3 -0.212 3.750 3.960 0.002 0.000 0.216 83 G C 1.439 176.296 174.900 -0.071 0.000 1.162 83 G CA 1.264 46.346 45.100 -0.030 0.000 0.777 83 G HN 0.249 nan 8.290 nan 0.000 0.539 84 T N 0.868 115.357 114.554 -0.107 0.000 2.759 84 T HA -0.106 4.245 4.350 0.002 0.000 0.269 84 T C 1.560 175.967 174.700 -0.489 0.000 1.042 84 T CA 1.025 62.933 62.100 -0.319 0.000 1.140 84 T CB -0.285 68.319 68.868 -0.440 0.000 0.864 84 T HN 0.294 nan 8.240 nan 0.000 0.455 85 F N 0.250 120.141 119.950 -0.098 0.000 2.639 85 F HA 0.560 5.088 4.527 0.002 0.000 0.302 85 F C 2.017 177.753 175.800 -0.107 0.000 1.097 85 F CA -0.569 57.357 58.000 -0.123 0.000 1.294 85 F CB -0.279 38.615 39.000 -0.176 0.000 1.027 85 F HN 0.065 nan 8.300 nan 0.000 0.550 86 A N 0.856 123.689 122.820 0.022 0.000 1.883 86 A HA -0.215 4.106 4.320 0.002 0.000 0.217 86 A C 2.358 179.925 177.584 -0.029 0.000 1.186 86 A CA 1.698 53.718 52.037 -0.028 0.000 0.624 86 A CB -0.374 18.585 19.000 -0.069 0.000 0.822 86 A HN 0.282 nan 8.150 nan 0.000 0.444 87 K N -0.601 119.779 120.400 -0.033 0.000 2.057 87 K HA -0.007 4.314 4.320 0.002 0.000 0.206 87 K C 1.879 178.483 176.600 0.007 0.000 1.050 87 K CA 1.283 57.554 56.287 -0.027 0.000 0.935 87 K CB -0.365 32.113 32.500 -0.037 0.000 0.715 87 K HN 0.476 nan 8.250 nan 0.000 0.439 88 L N 0.643 121.894 121.223 0.047 0.000 2.217 88 L HA -0.129 4.213 4.340 0.002 0.000 0.211 88 L C 2.658 179.632 176.870 0.174 0.000 1.107 88 L CA 0.621 55.546 54.840 0.141 0.000 0.783 88 L CB -0.315 41.851 42.059 0.178 0.000 0.919 88 L HN 0.179 nan 8.230 nan 0.000 0.442 89 S N -0.070 115.664 115.700 0.056 0.000 2.356 89 S HA -0.254 4.218 4.470 0.002 0.000 0.223 89 S C 1.930 176.517 174.600 -0.021 0.000 1.032 89 S CA 1.667 59.866 58.200 -0.003 0.000 1.005 89 S CB -0.049 63.133 63.200 -0.031 0.000 0.867 89 S HN 0.439 nan 8.310 nan 0.000 0.449 90 E N -0.070 120.104 120.200 -0.044 0.000 2.085 90 E HA -0.166 4.185 4.350 0.002 0.000 0.194 90 E C 2.045 178.592 176.600 -0.088 0.000 0.994 90 E CA 1.297 57.646 56.400 -0.084 0.000 0.801 90 E CB -0.259 29.399 29.700 -0.071 0.000 0.743 90 E HN 0.462 nan 8.360 nan 0.000 0.453 91 L N 0.532 121.725 121.223 -0.051 0.000 1.970 91 L HA -0.226 4.116 4.340 0.002 0.000 0.212 91 L C 1.972 178.732 176.870 -0.183 0.000 1.071 91 L CA 2.261 57.029 54.840 -0.119 0.000 0.751 91 L CB -0.702 41.278 42.059 -0.132 0.000 0.889 91 L HN 0.203 nan 8.230 nan 0.000 0.432 92 H N -1.738 117.309 119.070 -0.038 0.000 2.421 92 H HA -0.127 4.430 4.556 0.003 0.000 0.298 92 H C 2.201 177.522 175.328 -0.012 0.000 1.087 92 H CA 1.871 57.935 56.048 0.027 0.000 1.330 92 H CB -0.445 29.437 29.762 0.200 0.000 1.388 92 H HN 0.446 nan 8.280 nan 0.000 0.526 93 C N -0.460 118.821 119.300 -0.031 0.000 2.602 93 C HA -0.020 4.441 4.460 0.002 0.000 0.282 93 C C 2.420 177.162 174.990 -0.415 0.000 1.313 93 C CA 0.191 59.042 59.018 -0.278 0.000 1.699 93 C CB -0.092 27.185 27.740 -0.771 0.000 2.124 93 C HN 0.588 nan 8.230 nan 0.000 0.509 94 D N 1.131 121.317 120.400 -0.357 0.000 2.075 94 D HA -0.084 4.557 4.640 0.002 0.000 0.196 94 D C 2.120 178.127 176.300 -0.488 0.000 0.985 94 D CA 1.215 55.002 54.000 -0.355 0.000 0.834 94 D CB -0.243 40.456 40.800 -0.169 0.000 0.987 94 D HN 0.360 nan 8.370 nan 0.000 0.452 95 K N 0.431 120.649 120.400 -0.303 0.000 2.137 95 K HA 0.084 4.406 4.320 0.002 0.000 0.202 95 K C 2.328 178.820 176.600 -0.181 0.000 1.052 95 K CA 0.299 56.471 56.287 -0.192 0.000 0.961 95 K CB -0.232 32.201 32.500 -0.111 0.000 0.741 95 K HN 0.238 nan 8.250 nan 0.000 0.452 96 L N -0.301 120.787 121.223 -0.225 0.000 2.354 96 L HA 0.110 4.452 4.340 0.002 0.000 0.212 96 L C -0.063 176.865 176.870 0.096 0.000 1.091 96 L CA 0.038 54.837 54.840 -0.068 0.000 0.828 96 L CB -0.522 41.451 42.059 -0.144 0.000 0.973 96 L HN 0.292 nan 8.230 nan 0.000 0.461 97 H N -0.194 118.953 119.070 0.129 0.000 2.756 97 H HA -0.104 4.453 4.556 0.003 0.000 0.315 97 H C -0.353 175.109 175.328 0.225 0.000 1.210 97 H CA 0.109 56.275 56.048 0.196 0.000 1.150 97 H CB -1.911 27.950 29.762 0.165 0.000 1.463 97 H HN 0.051 nan 8.280 nan 0.000 0.427 98 V N 1.326 121.337 119.914 0.162 0.000 2.461 98 V HA 0.033 4.155 4.120 0.002 0.000 0.275 98 V C 1.164 177.198 176.094 -0.100 0.000 1.047 98 V CA -0.382 61.859 62.300 -0.099 0.000 0.955 98 V CB 1.812 33.439 31.823 -0.328 0.000 0.988 98 V HN 0.337 nan 8.190 nan 0.000 0.471 99 D N 6.450 126.784 120.400 -0.110 0.000 2.455 99 D HA 0.075 4.717 4.640 0.002 0.000 0.241 99 D C -1.574 174.390 176.300 -0.560 0.000 1.138 99 D CA -1.232 52.614 54.000 -0.258 0.000 0.877 99 D CB 2.092 42.810 40.800 -0.137 0.000 1.187 99 D HN 0.265 nan 8.370 nan 0.000 0.451 100 P HA -0.167 nan 4.420 nan 0.000 0.217 100 P C 0.968 177.987 177.300 -0.469 0.000 1.148 100 P CA 0.970 63.617 63.100 -0.755 0.000 0.828 100 P CB 0.268 31.794 31.700 -0.290 0.000 0.783 101 E N 0.342 120.372 120.200 -0.283 0.000 2.219 101 E HA -0.219 4.132 4.350 0.002 0.000 0.198 101 E C 1.394 177.922 176.600 -0.121 0.000 0.998 101 E CA 1.698 58.013 56.400 -0.142 0.000 0.818 101 E CB -1.149 28.489 29.700 -0.103 0.000 0.741 101 E HN 0.324 nan 8.360 nan 0.000 0.477 102 N N -1.148 117.436 118.700 -0.194 0.000 2.396 102 N HA -0.068 4.673 4.740 0.002 0.000 0.180 102 N C 0.989 176.491 175.510 -0.014 0.000 1.028 102 N CA 0.719 53.710 53.050 -0.097 0.000 0.893 102 N CB -0.110 38.336 38.487 -0.069 0.000 0.967 102 N HN 0.118 nan 8.380 nan 0.000 0.440 103 F N 1.446 121.379 119.950 -0.028 0.000 2.146 103 F HA -0.024 4.504 4.527 0.002 0.000 0.298 103 F C 2.070 177.862 175.800 -0.014 0.000 1.096 103 F CA 0.875 58.848 58.000 -0.045 0.000 1.275 103 F CB -0.540 38.412 39.000 -0.081 0.000 1.008 103 F HN -0.094 nan 8.300 nan 0.000 0.480 104 K N 0.210 120.709 120.400 0.165 0.000 2.097 104 K HA -0.084 4.237 4.320 0.002 0.000 0.205 104 K C 2.091 178.723 176.600 0.053 0.000 1.050 104 K CA 0.939 57.284 56.287 0.096 0.000 0.938 104 K CB -0.360 32.174 32.500 0.058 0.000 0.718 104 K HN 0.217 nan 8.250 nan 0.000 0.442 105 L N 0.354 121.568 121.223 -0.015 0.000 2.046 105 L HA -0.171 4.170 4.340 0.002 0.000 0.208 105 L C 2.330 179.207 176.870 0.012 0.000 1.077 105 L CA 0.648 55.418 54.840 -0.116 0.000 0.747 105 L CB -0.497 41.325 42.059 -0.395 0.000 0.896 105 L HN 0.180 nan 8.230 nan 0.000 0.432 106 L N 0.484 121.753 121.223 0.077 0.000 2.046 106 L HA -0.052 4.289 4.340 0.002 0.000 0.208 106 L C 2.349 179.307 176.870 0.146 0.000 1.077 106 L CA 2.056 56.978 54.840 0.137 0.000 0.747 106 L CB -1.063 41.114 42.059 0.196 0.000 0.896 106 L HN 0.123 nan 8.230 nan 0.000 0.432 107 G N -0.763 108.138 108.800 0.169 0.000 2.446 107 G HA2 -0.327 3.635 3.960 0.002 0.000 0.217 107 G HA3 -0.327 3.635 3.960 0.002 0.000 0.217 107 G C 1.442 176.405 174.900 0.104 0.000 1.168 107 G CA 1.053 46.253 45.100 0.167 0.000 0.771 107 G HN 0.585 nan 8.290 nan 0.000 0.551 108 N N -0.006 118.754 118.700 0.100 0.000 2.120 108 N HA -0.113 4.628 4.740 0.002 0.000 0.188 108 N C 2.379 177.940 175.510 0.084 0.000 1.024 108 N CA 1.246 54.354 53.050 0.097 0.000 0.852 108 N CB -0.100 38.447 38.487 0.099 0.000 1.003 108 N HN 0.287 nan 8.380 nan 0.000 0.424 109 V N 0.341 120.310 119.914 0.092 0.000 2.667 109 V HA -0.067 4.055 4.120 0.002 0.000 0.252 109 V C 1.794 177.882 176.094 -0.010 0.000 1.065 109 V CA 1.112 63.448 62.300 0.061 0.000 1.083 109 V CB -0.543 31.337 31.823 0.095 0.000 0.692 109 V HN 0.318 nan 8.190 nan 0.000 0.468 110 L N -0.185 121.028 121.223 -0.017 0.000 2.046 110 L HA -0.103 4.238 4.340 0.002 0.000 0.208 110 L C 2.614 179.407 176.870 -0.129 0.000 1.077 110 L CA 2.201 56.985 54.840 -0.093 0.000 0.747 110 L CB -0.231 41.738 42.059 -0.150 0.000 0.896 110 L HN 0.336 nan 8.230 nan 0.000 0.432 111 V N -0.647 119.232 119.914 -0.059 0.000 2.343 111 V HA -0.346 3.775 4.120 0.002 0.000 0.247 111 V C 2.637 178.642 176.094 -0.148 0.000 1.051 111 V CA 1.896 64.164 62.300 -0.054 0.000 1.036 111 V CB -0.534 31.368 31.823 0.132 0.000 0.654 111 V HN 0.594 nan 8.190 nan 0.000 0.451 112 C N -0.795 118.464 119.300 -0.069 0.000 2.425 112 C HA -0.085 4.377 4.460 0.002 0.000 0.277 112 C C 2.717 177.631 174.990 -0.126 0.000 1.280 112 C CA 0.732 59.708 59.018 -0.070 0.000 1.744 112 C CB -0.791 26.931 27.740 -0.030 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.861 120.675 119.914 -0.165 0.000 2.427 113 V HA -0.178 3.944 4.120 0.002 0.000 0.248 113 V C 2.305 178.212 176.094 -0.312 0.000 1.051 113 V CA 1.637 63.814 62.300 -0.204 0.000 1.048 113 V CB -0.558 31.118 31.823 -0.245 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N 0.066 121.056 121.223 -0.388 0.000 2.093 114 L HA -0.121 4.221 4.340 0.002 0.000 0.208 114 L C 2.737 179.314 176.870 -0.488 0.000 1.085 114 L CA 1.470 56.054 54.840 -0.428 0.000 0.755 114 L CB -0.777 40.883 42.059 -0.664 0.000 0.904 114 L HN 0.358 nan 8.230 nan 0.000 0.435 115 A N -0.902 121.496 122.820 -0.703 0.000 1.902 115 A HA -0.279 4.042 4.320 0.002 0.000 0.217 115 A C 2.267 179.833 177.584 -0.029 0.000 1.181 115 A CA 1.669 53.480 52.037 -0.376 0.000 0.623 115 A CB -0.984 17.945 19.000 -0.118 0.000 0.818 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 H N -1.384 117.620 119.070 -0.110 0.000 2.353 116 H HA -0.171 4.387 4.556 0.003 0.000 0.300 116 H C 1.918 177.259 175.328 0.021 0.000 1.090 116 H CA 1.949 57.987 56.048 -0.015 0.000 1.327 116 H CB -0.153 29.613 29.762 0.007 0.000 1.383 116 H HN 0.754 nan 8.280 nan 0.000 0.508 117 H N -1.599 117.256 119.070 -0.358 0.000 2.448 117 H HA -0.045 4.512 4.556 0.002 0.000 0.292 117 H C 1.363 176.260 175.328 -0.718 0.000 1.035 117 H CA 0.742 56.420 56.048 -0.617 0.000 1.349 117 H CB 0.234 29.567 29.762 -0.714 0.000 1.425 117 H HN 0.335 nan 8.280 nan 0.000 0.539 118 F N 0.171 120.101 119.950 -0.032 0.000 2.746 118 F HA 0.171 4.698 4.527 0.001 0.000 0.297 118 F C 1.915 177.737 175.800 0.037 0.000 1.113 118 F CA 0.383 58.385 58.000 0.003 0.000 1.367 118 F CB 0.397 39.422 39.000 0.040 0.000 1.111 118 F HN 0.215 nan 8.300 nan 0.000 0.590 119 G N 1.043 109.923 108.800 0.133 0.000 2.622 119 G HA2 -0.388 3.574 3.960 0.002 0.000 0.307 119 G HA3 -0.388 3.574 3.960 0.002 0.000 0.307 119 G C 1.216 176.227 174.900 0.185 0.000 1.226 119 G CA 0.566 45.737 45.100 0.119 0.000 0.997 119 G HN 0.131 nan 8.290 nan 0.000 0.551 120 K N 1.337 121.820 120.400 0.138 0.000 2.486 120 K HA 0.106 4.428 4.320 0.002 0.000 0.194 120 K C 2.159 178.848 176.600 0.148 0.000 1.033 120 K CA 1.151 57.518 56.287 0.133 0.000 1.004 120 K CB -0.098 32.453 32.500 0.085 0.000 0.798 120 K HN 0.703 nan 8.250 nan 0.000 0.495 121 E N -0.518 119.799 120.200 0.194 0.000 2.274 121 E HA -0.095 4.256 4.350 0.002 0.000 0.194 121 E C -0.329 176.398 176.600 0.212 0.000 0.996 121 E CA 0.137 56.648 56.400 0.184 0.000 0.840 121 E CB 0.084 29.923 29.700 0.232 0.000 0.772 121 E HN 0.053 nan 8.360 nan 0.000 0.491 122 F N 2.497 122.509 119.950 0.102 0.000 2.626 122 F HA 0.073 4.601 4.527 0.002 0.000 0.353 122 F C 0.380 176.220 175.800 0.066 0.000 1.230 122 F CA -0.348 57.697 58.000 0.075 0.000 1.298 122 F CB -0.474 38.588 39.000 0.103 0.000 1.670 122 F HN -0.202 nan 8.300 nan 0.000 0.633 123 T N 1.236 115.738 114.554 -0.087 0.000 2.748 123 T HA 0.180 4.532 4.350 0.002 0.000 0.304 123 T C -1.574 173.007 174.700 -0.197 0.000 1.041 123 T CA -1.340 60.706 62.100 -0.089 0.000 1.033 123 T CB 0.949 69.787 68.868 -0.050 0.000 0.995 123 T HN 0.163 nan 8.240 nan 0.000 0.536 124 P HA -0.073 nan 4.420 nan 0.000 0.218 124 P C 1.576 178.803 177.300 -0.123 0.000 1.148 124 P CA 1.021 64.059 63.100 -0.102 0.000 0.822 124 P CB 0.020 31.695 31.700 -0.042 0.000 0.784 125 Q N -1.046 118.690 119.800 -0.107 0.000 2.083 125 Q HA -0.079 4.262 4.340 0.002 0.000 0.198 125 Q C 2.141 178.066 176.000 -0.124 0.000 0.969 125 Q CA 1.197 56.945 55.803 -0.090 0.000 0.838 125 Q CB -1.330 27.371 28.738 -0.061 0.000 0.900 125 Q HN 0.074 nan 8.270 nan 0.000 0.436 126 V N 0.727 120.531 119.914 -0.184 0.000 2.358 126 V HA -0.292 3.830 4.120 0.002 0.000 0.246 126 V C 2.341 178.262 176.094 -0.288 0.000 1.047 126 V CA 2.080 64.264 62.300 -0.192 0.000 1.035 126 V CB -0.606 31.086 31.823 -0.217 0.000 0.658 126 V HN 0.463 nan 8.190 nan 0.000 0.452 127 Q N 0.090 119.523 119.800 -0.612 0.000 2.084 127 Q HA -0.231 4.111 4.340 0.002 0.000 0.202 127 Q C 2.252 178.211 176.000 -0.068 0.000 0.978 127 Q CA 2.088 57.606 55.803 -0.476 0.000 0.844 127 Q CB -0.297 28.206 28.738 -0.392 0.000 0.898 127 Q HN 0.615 nan 8.270 nan 0.000 0.426 128 A N 0.860 123.633 122.820 -0.079 0.000 1.908 128 A HA -0.161 4.160 4.320 0.002 0.000 0.218 128 A C 2.297 179.872 177.584 -0.014 0.000 1.181 128 A CA 1.846 53.868 52.037 -0.024 0.000 0.627 128 A CB -1.018 17.962 19.000 -0.034 0.000 0.818 128 A HN 0.591 nan 8.150 nan 0.000 0.445 129 A N -1.594 121.200 122.820 -0.044 0.000 1.877 129 A HA -0.082 4.240 4.320 0.002 0.000 0.216 129 A C 2.098 179.618 177.584 -0.108 0.000 1.186 129 A CA 1.572 53.552 52.037 -0.096 0.000 0.620 129 A CB -0.806 18.103 19.000 -0.152 0.000 0.822 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.181 120.474 120.300 -0.011 0.000 2.293 130 Y HA -0.183 4.368 4.550 0.002 0.000 0.291 130 Y C 2.804 178.734 175.900 0.050 0.000 1.137 130 Y CA 1.639 59.767 58.100 0.046 0.000 1.202 130 Y CB -0.045 38.516 38.460 0.168 0.000 0.990 130 Y HN 0.312 nan 8.280 nan 0.000 0.537 131 Q N 0.447 120.351 119.800 0.173 0.000 2.124 131 Q HA -0.183 4.159 4.340 0.002 0.000 0.202 131 Q C 1.996 178.040 176.000 0.073 0.000 0.977 131 Q CA 1.344 57.220 55.803 0.122 0.000 0.850 131 Q CB -0.255 28.536 28.738 0.088 0.000 0.901 131 Q HN 0.511 nan 8.270 nan 0.000 0.429 132 K N -0.081 120.339 120.400 0.033 0.000 2.057 132 K HA -0.068 4.254 4.320 0.002 0.000 0.206 132 K C 2.218 178.818 176.600 -0.001 0.000 1.050 132 K CA 1.112 57.403 56.287 0.007 0.000 0.935 132 K CB -0.033 32.455 32.500 -0.020 0.000 0.715 132 K HN -0.021 nan 8.250 nan 0.000 0.439 133 V N 0.974 120.876 119.914 -0.021 0.000 2.295 133 V HA -0.219 3.902 4.120 0.002 0.000 0.246 133 V C 2.242 178.365 176.094 0.049 0.000 1.049 133 V CA 1.484 63.770 62.300 -0.023 0.000 1.024 133 V CB -0.298 31.466 31.823 -0.097 0.000 0.648 133 V HN 0.102 nan 8.190 nan 0.000 0.447 134 V N 0.064 120.046 119.914 0.114 0.000 2.407 134 V HA -0.233 3.889 4.120 0.002 0.000 0.248 134 V C 2.609 178.753 176.094 0.083 0.000 1.055 134 V CA 1.984 64.382 62.300 0.164 0.000 1.049 134 V CB -0.727 31.203 31.823 0.178 0.000 0.662 134 V HN 0.567 nan 8.190 nan 0.000 0.455 135 A N -0.063 122.790 122.820 0.055 0.000 1.968 135 A HA 0.011 4.332 4.320 0.002 0.000 0.217 135 A C 2.367 179.948 177.584 -0.005 0.000 1.169 135 A CA 1.580 53.636 52.037 0.032 0.000 0.638 135 A CB -0.947 18.073 19.000 0.033 0.000 0.812 135 A HN 0.517 nan 8.150 nan 0.000 0.446 136 G N -0.395 108.393 108.800 -0.020 0.000 2.402 136 G HA2 -0.098 3.863 3.960 0.002 0.000 0.216 136 G HA3 -0.098 3.863 3.960 0.002 0.000 0.216 136 G C 1.486 176.300 174.900 -0.143 0.000 1.162 136 G CA 1.262 46.333 45.100 -0.049 0.000 0.777 136 G HN 0.296 nan 8.290 nan 0.000 0.539 137 V N 1.568 121.346 119.914 -0.227 0.000 2.358 137 V HA -0.100 4.021 4.120 0.002 0.000 0.246 137 V C 3.322 179.093 176.094 -0.539 0.000 1.047 137 V CA 1.919 63.876 62.300 -0.572 0.000 1.035 137 V CB -0.852 30.588 31.823 -0.637 0.000 0.658 137 V HN 0.465 nan 8.190 nan 0.000 0.452 138 A N 0.063 122.724 122.820 -0.265 0.000 1.908 138 A HA -0.263 4.059 4.320 0.002 0.000 0.218 138 A C 2.188 179.730 177.584 -0.070 0.000 1.181 138 A CA 2.078 54.030 52.037 -0.141 0.000 0.627 138 A CB -0.725 18.312 19.000 0.062 0.000 0.818 138 A HN 0.574 nan 8.150 nan 0.000 0.445 139 N N 0.195 118.873 118.700 -0.037 0.000 2.058 139 N HA -0.150 4.591 4.740 0.002 0.000 0.191 139 N C 1.997 177.529 175.510 0.036 0.000 1.037 139 N CA 1.631 54.714 53.050 0.056 0.000 0.848 139 N CB -0.328 38.175 38.487 0.027 0.000 1.021 139 N HN 0.416 nan 8.380 nan 0.000 0.422 140 A N 1.325 124.098 122.820 -0.079 0.000 1.933 140 A HA -0.066 4.255 4.320 0.002 0.000 0.218 140 A C 2.389 179.917 177.584 -0.093 0.000 1.175 140 A CA 0.853 52.870 52.037 -0.033 0.000 0.628 140 A CB -0.634 18.320 19.000 -0.076 0.000 0.814 140 A HN 0.291 nan 8.150 nan 0.000 0.444 141 L N -1.215 119.803 121.223 -0.342 0.000 2.217 141 L HA -0.094 4.247 4.340 0.002 0.000 0.211 141 L C 2.685 179.447 176.870 -0.181 0.000 1.107 141 L CA 0.865 55.417 54.840 -0.480 0.000 0.783 141 L CB -0.252 41.089 42.059 -1.196 0.000 0.919 141 L HN 0.451 nan 8.230 nan 0.000 0.442 142 A N -2.098 120.736 122.820 0.023 0.000 2.251 142 A HA -0.133 4.189 4.320 0.002 0.000 0.209 142 A C 1.892 179.300 177.584 -0.294 0.000 1.187 142 A CA 0.133 52.297 52.037 0.212 0.000 0.823 142 A CB -0.587 18.583 19.000 0.284 0.000 0.846 142 A HN 0.350 nan 8.150 nan 0.000 0.486 143 H N 1.325 120.217 119.070 -0.297 0.000 2.353 143 H HA -0.071 4.487 4.556 0.002 0.000 0.298 143 H C 0.938 176.117 175.328 -0.249 0.000 1.103 143 H CA 1.490 57.365 56.048 -0.288 0.000 1.293 143 H CB 0.117 29.863 29.762 -0.026 0.000 1.372 143 H HN 0.237 nan 8.280 nan 0.000 0.501 144 K N 0.249 120.630 120.400 -0.031 0.000 2.665 144 K HA -0.100 4.222 4.320 0.002 0.000 0.196 144 K C 0.314 176.785 176.600 -0.215 0.000 1.021 144 K CA 0.349 56.564 56.287 -0.121 0.000 1.066 144 K CB -0.104 32.276 32.500 -0.199 0.000 0.849 144 K HN 0.449 nan 8.250 nan 0.000 0.500 145 Y N -1.308 118.937 120.300 -0.092 0.000 2.471 145 Y HA 0.120 4.672 4.550 0.002 0.000 0.249 145 Y C 0.753 176.684 175.900 0.051 0.000 1.116 145 Y CA -0.531 57.545 58.100 -0.041 0.000 1.240 145 Y CB 0.443 38.859 38.460 -0.073 0.000 1.251 145 Y HN 0.050 nan 8.280 nan 0.000 0.527 146 H N 0.000 119.198 119.070 0.212 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.109 56.048 0.101 0.000 1.023 146 H CB 0.000 29.724 29.762 -0.062 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496