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 1c7c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 H N 2.733 121.777 119.070 -0.043 0.000 2.580 2 H HA 0.680 5.242 4.556 0.011 0.000 0.322 2 H C -1.749 173.550 175.328 -0.047 0.000 1.082 2 H CA -0.306 55.717 56.048 -0.042 0.000 1.383 2 H CB 1.074 30.817 29.762 -0.033 0.000 1.450 2 H HN 0.626 nan 8.280 nan 0.000 0.505 3 L N 3.756 124.761 121.223 -0.363 0.000 2.381 3 L HA 0.175 4.521 4.340 0.011 0.000 0.268 3 L C 0.696 177.315 176.870 -0.419 0.000 0.997 3 L CA -0.900 53.761 54.840 -0.297 0.000 0.818 3 L CB 2.301 44.236 42.059 -0.208 0.000 1.310 3 L HN 0.715 nan 8.230 nan 0.000 0.416 4 T N -0.947 113.451 114.554 -0.260 0.000 2.795 4 T HA 0.111 4.467 4.350 0.011 0.000 0.314 4 T C -1.911 172.688 174.700 -0.169 0.000 1.069 4 T CA -1.041 60.938 62.100 -0.203 0.000 1.071 4 T CB 0.660 69.467 68.868 -0.102 0.000 0.988 4 T HN 0.364 nan 8.240 nan 0.000 0.543 5 P HA -0.066 nan 4.420 nan 0.000 0.216 5 P C 1.328 178.582 177.300 -0.077 0.000 1.150 5 P CA 1.089 64.135 63.100 -0.091 0.000 0.837 5 P CB 0.032 31.697 31.700 -0.059 0.000 0.786 6 E N -0.234 119.925 120.200 -0.068 0.000 2.051 6 E HA -0.181 4.176 4.350 0.011 0.000 0.192 6 E C 1.974 178.535 176.600 -0.065 0.000 0.991 6 E CA 1.247 57.614 56.400 -0.055 0.000 0.799 6 E CB -0.637 29.036 29.700 -0.045 0.000 0.748 6 E HN 0.409 nan 8.360 nan 0.000 0.449 7 E N 0.400 120.550 120.200 -0.084 0.000 2.072 7 E HA -0.188 4.169 4.350 0.011 0.000 0.191 7 E C 2.004 178.533 176.600 -0.119 0.000 0.985 7 E CA 1.054 57.395 56.400 -0.099 0.000 0.801 7 E CB -0.053 29.580 29.700 -0.111 0.000 0.750 7 E HN 0.058 nan 8.360 nan 0.000 0.452 8 K N 0.775 121.099 120.400 -0.126 0.000 2.057 8 K HA -0.146 4.180 4.320 0.011 0.000 0.207 8 K C 2.348 178.892 176.600 -0.094 0.000 1.049 8 K CA 1.424 57.633 56.287 -0.130 0.000 0.931 8 K CB -0.152 32.271 32.500 -0.129 0.000 0.714 8 K HN -0.030 nan 8.250 nan 0.000 0.440 9 S N -0.193 115.466 115.700 -0.069 0.000 2.370 9 S HA -0.157 4.320 4.470 0.011 0.000 0.226 9 S C 1.954 176.543 174.600 -0.018 0.000 1.033 9 S CA 1.339 59.516 58.200 -0.039 0.000 1.011 9 S CB -0.376 62.804 63.200 -0.032 0.000 0.852 9 S HN 0.472 nan 8.310 nan 0.000 0.457 10 A N 0.658 123.463 122.820 -0.024 0.000 1.898 10 A HA 0.037 4.364 4.320 0.011 0.000 0.216 10 A C 2.356 179.980 177.584 0.067 0.000 1.181 10 A CA 1.658 53.703 52.037 0.013 0.000 0.620 10 A CB -0.988 18.011 19.000 -0.002 0.000 0.819 10 A HN 0.453 nan 8.150 nan 0.000 0.442 11 V N 0.654 120.542 119.914 -0.043 0.000 2.261 11 V HA -0.248 3.878 4.120 0.011 0.000 0.246 11 V C 3.032 179.177 176.094 0.085 0.000 1.047 11 V CA 2.552 64.769 62.300 -0.139 0.000 1.015 11 V CB -1.373 30.191 31.823 -0.432 0.000 0.642 11 V HN 0.831 nan 8.190 nan 0.000 0.446 12 T N -1.188 113.384 114.554 0.030 0.000 2.857 12 T HA -0.065 4.291 4.350 0.011 0.000 0.266 12 T C 1.956 176.744 174.700 0.147 0.000 1.048 12 T CA 1.277 63.432 62.100 0.091 0.000 1.139 12 T CB -0.472 68.407 68.868 0.019 0.000 0.874 12 T HN 0.450 nan 8.240 nan 0.000 0.455 13 A N 1.666 124.545 122.820 0.098 0.000 1.883 13 A HA 0.051 4.378 4.320 0.011 0.000 0.217 13 A C 2.323 179.962 177.584 0.090 0.000 1.186 13 A CA 1.729 53.813 52.037 0.078 0.000 0.624 13 A CB -0.990 18.035 19.000 0.042 0.000 0.822 13 A HN 0.464 nan 8.150 nan 0.000 0.444 14 L N -1.640 119.664 121.223 0.135 0.000 2.156 14 L HA -0.041 4.306 4.340 0.011 0.000 0.208 14 L C 2.201 179.153 176.870 0.137 0.000 1.095 14 L CA 1.406 56.259 54.840 0.021 0.000 0.770 14 L CB -0.444 41.640 42.059 0.043 0.000 0.914 14 L HN 0.680 nan 8.230 nan 0.000 0.439 15 W N 0.127 121.514 121.300 0.144 0.000 2.425 15 W HA -0.078 4.588 4.660 0.010 0.000 0.277 15 W C 1.837 178.434 176.519 0.130 0.000 1.231 15 W CA 0.956 58.413 57.345 0.188 0.000 1.248 15 W CB -0.139 29.452 29.460 0.217 0.000 1.117 15 W HN 0.383 nan 8.180 nan 0.000 0.568 16 G N 0.689 109.599 108.800 0.183 0.000 2.498 16 G HA2 -0.265 3.702 3.960 0.011 0.000 0.219 16 G HA3 -0.265 3.702 3.960 0.011 0.000 0.219 16 G C 1.396 176.311 174.900 0.025 0.000 1.119 16 G CA 0.607 45.759 45.100 0.086 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.552 17 K N -0.363 120.057 120.400 0.032 0.000 2.367 17 K HA 0.241 4.567 4.320 0.011 0.000 0.194 17 K C 0.016 176.687 176.600 0.118 0.000 1.027 17 K CA -0.255 56.096 56.287 0.106 0.000 1.075 17 K CB 1.234 33.855 32.500 0.201 0.000 0.845 17 K HN 0.099 nan 8.250 nan 0.000 0.529 18 V N 3.135 122.990 119.914 -0.099 0.000 2.455 18 V HA 0.029 4.155 4.120 0.011 0.000 0.273 18 V C 0.012 175.903 176.094 -0.339 0.000 1.045 18 V CA -0.840 61.280 62.300 -0.299 0.000 0.976 18 V CB 0.725 32.028 31.823 -0.867 0.000 0.993 18 V HN 0.237 nan 8.190 nan 0.000 0.475 19 N N 5.057 123.598 118.700 -0.265 0.000 2.415 19 N HA 0.092 4.838 4.740 0.011 0.000 0.250 19 N C 0.762 176.136 175.510 -0.227 0.000 1.127 19 N CA 0.055 52.981 53.050 -0.208 0.000 0.945 19 N CB 1.497 39.886 38.487 -0.164 0.000 1.196 19 N HN 0.373 nan 8.380 nan 0.000 0.499 20 V N 2.973 122.780 119.914 -0.178 0.000 2.490 20 V HA -0.211 3.915 4.120 0.011 0.000 0.250 20 V C 1.449 177.503 176.094 -0.068 0.000 1.061 20 V CA 1.520 63.757 62.300 -0.105 0.000 1.064 20 V CB -0.411 31.430 31.823 0.030 0.000 0.670 20 V HN 0.576 nan 8.190 nan 0.000 0.461 21 D N 0.059 120.421 120.400 -0.063 0.000 2.103 21 D HA -0.225 4.421 4.640 0.011 0.000 0.190 21 D C 2.187 178.438 176.300 -0.082 0.000 0.997 21 D CA 1.894 55.861 54.000 -0.054 0.000 0.833 21 D CB -0.275 40.497 40.800 -0.047 0.000 0.961 21 D HN 0.620 nan 8.370 nan 0.000 0.447 22 E N 0.441 120.570 120.200 -0.119 0.000 2.047 22 E HA -0.132 4.225 4.350 0.011 0.000 0.191 22 E C 2.091 178.586 176.600 -0.174 0.000 0.987 22 E CA 0.861 57.174 56.400 -0.144 0.000 0.799 22 E CB 0.117 29.711 29.700 -0.177 0.000 0.752 22 E HN 0.029 nan 8.360 nan 0.000 0.449 23 V N 0.840 120.618 119.914 -0.225 0.000 2.427 23 V HA -0.142 3.984 4.120 0.011 0.000 0.248 23 V C 2.453 178.472 176.094 -0.124 0.000 1.051 23 V CA 1.752 63.920 62.300 -0.220 0.000 1.048 23 V CB -0.835 30.823 31.823 -0.275 0.000 0.666 23 V HN 0.509 nan 8.190 nan 0.000 0.456 24 G N 0.307 109.056 108.800 -0.085 0.000 2.446 24 G HA2 -0.181 3.785 3.960 0.011 0.000 0.217 24 G HA3 -0.181 3.785 3.960 0.011 0.000 0.217 24 G C 1.620 176.492 174.900 -0.047 0.000 1.168 24 G CA 0.990 46.064 45.100 -0.044 0.000 0.771 24 G HN 0.580 nan 8.290 nan 0.000 0.551 25 G N 0.342 109.110 108.800 -0.052 0.000 2.422 25 G HA2 -0.084 3.882 3.960 0.011 0.000 0.218 25 G HA3 -0.084 3.882 3.960 0.011 0.000 0.218 25 G C 1.579 176.449 174.900 -0.049 0.000 1.140 25 G CA 1.231 46.305 45.100 -0.043 0.000 0.775 25 G HN 0.505 nan 8.290 nan 0.000 0.545 26 E N 0.941 121.102 120.200 -0.065 0.000 2.051 26 E HA 0.026 4.382 4.350 0.011 0.000 0.192 26 E C 2.686 179.253 176.600 -0.054 0.000 0.991 26 E CA 1.473 57.837 56.400 -0.061 0.000 0.799 26 E CB -0.460 29.195 29.700 -0.075 0.000 0.748 26 E HN 0.268 nan 8.360 nan 0.000 0.449 27 A N 0.396 123.182 122.820 -0.058 0.000 1.877 27 A HA -0.130 4.197 4.320 0.011 0.000 0.216 27 A C 2.206 179.772 177.584 -0.030 0.000 1.186 27 A CA 1.534 53.543 52.037 -0.047 0.000 0.620 27 A CB -0.870 18.095 19.000 -0.058 0.000 0.822 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 L N 0.104 121.310 121.223 -0.028 0.000 2.056 28 L HA 0.007 4.354 4.340 0.011 0.000 0.207 28 L C 2.416 179.259 176.870 -0.044 0.000 1.078 28 L CA 2.228 57.054 54.840 -0.023 0.000 0.749 28 L CB -1.061 40.985 42.059 -0.022 0.000 0.901 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 G N -0.797 107.975 108.800 -0.046 0.000 2.446 29 G HA2 -0.265 3.702 3.960 0.011 0.000 0.217 29 G HA3 -0.265 3.702 3.960 0.011 0.000 0.217 29 G C 1.751 176.616 174.900 -0.059 0.000 1.168 29 G CA 0.763 45.833 45.100 -0.050 0.000 0.771 29 G HN 0.382 nan 8.290 nan 0.000 0.551 30 R N -0.566 119.899 120.500 -0.059 0.000 2.096 30 R HA 0.013 4.360 4.340 0.011 0.000 0.235 30 R C 2.488 178.738 176.300 -0.084 0.000 1.127 30 R CA 0.973 57.025 56.100 -0.080 0.000 0.968 30 R CB -0.527 29.728 30.300 -0.076 0.000 0.861 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 L N 1.313 122.520 121.223 -0.027 0.000 2.013 31 L HA -0.188 4.158 4.340 0.011 0.000 0.212 31 L C 1.969 178.820 176.870 -0.031 0.000 1.073 31 L CA 1.760 56.618 54.840 0.030 0.000 0.753 31 L CB -0.348 41.748 42.059 0.061 0.000 0.890 31 L HN 0.133 nan 8.230 nan 0.000 0.432 32 L N -1.943 119.252 121.223 -0.046 0.000 2.201 32 L HA -0.148 4.199 4.340 0.011 0.000 0.212 32 L C 2.307 179.119 176.870 -0.096 0.000 1.105 32 L CA 0.616 55.424 54.840 -0.053 0.000 0.775 32 L CB -0.587 41.447 42.059 -0.041 0.000 0.913 32 L HN 0.150 nan 8.230 nan 0.000 0.440 33 V N -1.007 118.837 119.914 -0.117 0.000 2.446 33 V HA -0.141 3.985 4.120 0.011 0.000 0.244 33 V C 2.270 178.233 176.094 -0.218 0.000 1.039 33 V CA 1.074 63.294 62.300 -0.133 0.000 1.045 33 V CB 0.285 32.038 31.823 -0.116 0.000 0.681 33 V HN 0.158 nan 8.190 nan 0.000 0.459 34 V N -1.568 118.142 119.914 -0.340 0.000 2.535 34 V HA -0.052 4.075 4.120 0.011 0.000 0.246 34 V C 0.684 176.261 176.094 -0.862 0.000 1.045 34 V CA 1.135 63.067 62.300 -0.613 0.000 1.058 34 V CB -0.440 30.899 31.823 -0.806 0.000 0.689 34 V HN 0.592 nan 8.190 nan 0.000 0.461 35 Y N -0.182 119.876 120.300 -0.404 0.000 2.837 35 Y HA 0.410 4.966 4.550 0.010 0.000 0.356 35 Y C -1.970 173.382 175.900 -0.913 0.000 1.035 35 Y CA -3.033 54.492 58.100 -0.957 0.000 1.165 35 Y CB 0.367 38.212 38.460 -1.026 0.000 1.147 35 Y HN 0.192 nan 8.280 nan 0.000 0.628 36 P HA -0.145 nan 4.420 nan 0.000 0.225 36 P C 1.126 178.418 177.300 -0.013 0.000 1.148 36 P CA 1.253 64.280 63.100 -0.121 0.000 0.779 36 P CB -0.101 31.610 31.700 0.018 0.000 0.780 37 W N 0.232 121.586 121.300 0.091 0.000 2.525 37 W HA -0.072 4.594 4.660 0.010 0.000 0.259 37 W C 1.457 178.008 176.519 0.054 0.000 1.253 37 W CA 1.347 58.718 57.345 0.044 0.000 1.262 37 W CB -2.468 27.011 29.460 0.032 0.000 1.122 37 W HN -0.072 nan 8.180 nan 0.000 0.607 38 T N -1.522 112.958 114.554 -0.122 0.000 3.051 38 T HA -0.172 4.185 4.350 0.011 0.000 0.269 38 T C 1.467 176.312 174.700 0.242 0.000 1.127 38 T CA 1.386 63.559 62.100 0.121 0.000 1.107 38 T CB -0.550 68.367 68.868 0.082 0.000 0.898 38 T HN 0.466 nan 8.240 nan 0.000 0.517 39 Q N 1.036 120.917 119.800 0.136 0.000 2.437 39 Q HA -0.054 4.292 4.340 0.011 0.000 0.210 39 Q C 2.483 178.497 176.000 0.023 0.000 0.972 39 Q CA 0.810 56.714 55.803 0.168 0.000 0.903 39 Q CB -0.300 28.491 28.738 0.088 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.133 120.267 120.500 -0.167 0.000 2.193 40 R HA -0.113 4.233 4.340 0.011 0.000 0.229 40 R C 0.804 176.739 176.300 -0.608 0.000 1.110 40 R CA 1.218 57.078 56.100 -0.399 0.000 0.988 40 R CB -0.268 29.712 30.300 -0.533 0.000 0.871 40 R HN 0.180 nan 8.270 nan 0.000 0.458 41 F N -0.363 119.375 119.950 -0.354 0.000 2.765 41 F HA 0.255 4.787 4.527 0.008 0.000 0.302 41 F C 0.298 175.517 175.800 -0.969 0.000 1.111 41 F CA -0.037 57.540 58.000 -0.705 0.000 1.359 41 F CB 0.347 38.724 39.000 -1.037 0.000 1.097 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.709 119.121 119.950 -0.200 0.000 2.810 42 F HA 0.260 4.793 4.527 0.009 0.000 0.353 42 F C 1.409 177.048 175.800 -0.267 0.000 1.227 42 F CA -0.795 56.890 58.000 -0.525 0.000 1.210 42 F CB -0.280 38.262 39.000 -0.764 0.000 1.039 42 F HN -0.170 nan 8.300 nan 0.000 0.509 43 E N 0.273 120.458 120.200 -0.025 0.000 2.171 43 E HA -0.189 4.167 4.350 0.011 0.000 0.197 43 E C 2.089 178.749 176.600 0.100 0.000 0.997 43 E CA 1.717 58.135 56.400 0.030 0.000 0.810 43 E CB -0.193 29.503 29.700 -0.006 0.000 0.738 43 E HN 0.423 nan 8.360 nan 0.000 0.467 44 S N -0.197 115.588 115.700 0.141 0.000 2.607 44 S HA 0.004 4.480 4.470 0.011 0.000 0.224 44 S C 1.289 176.132 174.600 0.405 0.000 0.969 44 S CA -0.060 58.276 58.200 0.228 0.000 0.927 44 S CB -0.253 63.079 63.200 0.220 0.000 0.772 44 S HN 0.008 nan 8.310 nan 0.000 0.533 45 F N 2.491 122.498 119.950 0.095 0.000 2.797 45 F HA 0.435 4.966 4.527 0.007 0.000 0.302 45 F C 1.879 177.704 175.800 0.042 0.000 1.130 45 F CA -0.477 57.565 58.000 0.068 0.000 1.387 45 F CB -0.474 38.568 39.000 0.069 0.000 1.107 45 F HN 0.493 nan 8.300 nan 0.000 0.577 46 G N 0.046 108.975 108.800 0.215 0.000 2.601 46 G HA2 -0.225 3.742 3.960 0.011 0.000 0.224 46 G HA3 -0.225 3.742 3.960 0.011 0.000 0.224 46 G C -0.926 174.034 174.900 0.099 0.000 1.171 46 G CA -0.371 44.801 45.100 0.120 0.000 1.009 46 G HN 0.114 nan 8.290 nan 0.000 0.589 47 D N 1.462 121.905 120.400 0.072 0.000 2.339 47 D HA 0.557 5.203 4.640 0.011 0.000 0.241 47 D C 1.046 177.378 176.300 0.054 0.000 1.183 47 D CA -0.065 53.967 54.000 0.052 0.000 0.859 47 D CB 0.294 41.115 40.800 0.034 0.000 1.067 47 D HN 0.424 nan 8.370 nan 0.000 0.484 48 L N 2.941 124.195 121.223 0.051 0.000 3.202 48 L HA 0.105 4.451 4.340 0.011 0.000 0.278 48 L C 1.871 178.755 176.870 0.024 0.000 1.268 48 L CA -0.184 54.681 54.840 0.041 0.000 1.034 48 L CB 0.232 42.324 42.059 0.055 0.000 1.407 48 L HN 0.320 nan 8.230 nan 0.000 0.581 49 S N -1.214 114.498 115.700 0.020 0.000 2.383 49 S HA -0.046 4.431 4.470 0.011 0.000 0.227 49 S C 1.089 175.693 174.600 0.005 0.000 1.026 49 S CA 0.956 59.165 58.200 0.014 0.000 0.981 49 S CB -0.322 62.886 63.200 0.014 0.000 0.818 49 S HN 0.484 nan 8.310 nan 0.000 0.472 50 T N -2.648 111.906 114.554 0.001 0.000 2.916 50 T HA 0.623 4.979 4.350 0.011 0.000 0.292 50 T C -2.722 171.970 174.700 -0.014 0.000 1.064 50 T CA -1.907 60.189 62.100 -0.007 0.000 1.011 50 T CB 1.665 70.529 68.868 -0.006 0.000 1.152 50 T HN -0.165 nan 8.240 nan 0.000 0.510 51 P HA 0.023 nan 4.420 nan 0.000 0.217 51 P C 0.606 177.890 177.300 -0.026 0.000 1.150 51 P CA 1.040 64.121 63.100 -0.033 0.000 0.832 51 P CB -0.034 31.641 31.700 -0.042 0.000 0.787 52 D N -0.754 119.634 120.400 -0.021 0.000 2.178 52 D HA -0.073 4.574 4.640 0.011 0.000 0.202 52 D C 2.060 178.352 176.300 -0.012 0.000 0.974 52 D CA 1.223 55.212 54.000 -0.017 0.000 0.841 52 D CB -0.546 40.245 40.800 -0.015 0.000 0.953 52 D HN 0.031 nan 8.370 nan 0.000 0.478 53 A N 0.228 123.044 122.820 -0.007 0.000 1.898 53 A HA -0.124 4.202 4.320 0.011 0.000 0.216 53 A C 2.318 179.902 177.584 0.001 0.000 1.181 53 A CA 0.967 53.003 52.037 -0.000 0.000 0.620 53 A CB -0.722 18.282 19.000 0.006 0.000 0.819 53 A HN 0.129 nan 8.150 nan 0.000 0.442 54 V N 0.113 120.025 119.914 -0.003 0.000 2.295 54 V HA -0.276 3.851 4.120 0.011 0.000 0.246 54 V C 2.640 178.727 176.094 -0.011 0.000 1.049 54 V CA 2.008 64.306 62.300 -0.003 0.000 1.024 54 V CB -0.679 31.134 31.823 -0.017 0.000 0.648 54 V HN 0.507 nan 8.190 nan 0.000 0.447 55 M N 0.499 120.087 119.600 -0.020 0.000 2.279 55 M HA -0.025 4.461 4.480 0.011 0.000 0.264 55 M C 2.088 178.376 176.300 -0.021 0.000 1.062 55 M CA 1.818 57.103 55.300 -0.025 0.000 1.099 55 M CB -1.580 31.003 32.600 -0.029 0.000 1.394 55 M HN 0.450 nan 8.290 nan 0.000 0.426 56 G N -0.147 108.643 108.800 -0.016 0.000 2.939 56 G HA2 -0.074 3.892 3.960 0.011 0.000 0.210 56 G HA3 -0.074 3.892 3.960 0.011 0.000 0.210 56 G C 0.665 175.555 174.900 -0.016 0.000 1.160 56 G CA -0.266 44.824 45.100 -0.017 0.000 0.770 56 G HN 0.387 nan 8.290 nan 0.000 0.543 57 N N 1.601 120.295 118.700 -0.010 0.000 2.438 57 N HA 0.071 4.817 4.740 0.011 0.000 0.267 57 N C -1.180 174.310 175.510 -0.034 0.000 1.222 57 N CA -1.318 51.726 53.050 -0.010 0.000 0.930 57 N CB 2.054 40.553 38.487 0.019 0.000 1.083 57 N HN 0.002 nan 8.380 nan 0.000 0.476 58 P HA -0.082 nan 4.420 nan 0.000 0.221 58 P C 0.539 177.767 177.300 -0.120 0.000 1.150 58 P CA 1.251 64.310 63.100 -0.068 0.000 0.800 58 P CB 0.470 32.133 31.700 -0.061 0.000 0.787 59 K N -0.421 119.860 120.400 -0.198 0.000 2.155 59 K HA -0.005 4.321 4.320 0.011 0.000 0.203 59 K C 2.091 178.485 176.600 -0.342 0.000 1.052 59 K CA 0.620 56.647 56.287 -0.433 0.000 0.948 59 K CB -0.593 31.403 32.500 -0.840 0.000 0.728 59 K HN -0.060 nan 8.250 nan 0.000 0.448 60 V N 2.140 122.000 119.914 -0.091 0.000 2.295 60 V HA -0.290 3.836 4.120 0.011 0.000 0.246 60 V C 1.908 178.017 176.094 0.025 0.000 1.049 60 V CA 1.784 64.119 62.300 0.057 0.000 1.024 60 V CB -0.367 31.480 31.823 0.040 0.000 0.648 60 V HN 0.303 nan 8.190 nan 0.000 0.447 61 K N 0.545 120.934 120.400 -0.018 0.000 2.057 61 K HA -0.116 4.210 4.320 0.011 0.000 0.207 61 K C 2.298 178.892 176.600 -0.009 0.000 1.049 61 K CA 1.515 57.790 56.287 -0.020 0.000 0.931 61 K CB -0.451 32.030 32.500 -0.033 0.000 0.714 61 K HN 0.468 nan 8.250 nan 0.000 0.440 62 A N 1.243 124.050 122.820 -0.020 0.000 1.873 62 A HA -0.213 4.114 4.320 0.011 0.000 0.215 62 A C 2.029 179.652 177.584 0.064 0.000 1.186 62 A CA 1.754 53.790 52.037 -0.001 0.000 0.616 62 A CB -0.741 18.237 19.000 -0.038 0.000 0.823 62 A HN 0.347 nan 8.150 nan 0.000 0.442 63 H N -0.287 118.784 119.070 0.002 0.000 2.389 63 H HA 0.002 4.564 4.556 0.011 0.000 0.299 63 H C 2.180 177.570 175.328 0.103 0.000 1.081 63 H CA 1.596 57.712 56.048 0.114 0.000 1.345 63 H CB -0.585 29.349 29.762 0.287 0.000 1.393 63 H HN 0.350 nan 8.280 nan 0.000 0.520 64 G N 0.504 109.321 108.800 0.028 0.000 2.440 64 G HA2 -0.344 3.623 3.960 0.011 0.000 0.218 64 G HA3 -0.344 3.623 3.960 0.011 0.000 0.218 64 G C 1.722 176.598 174.900 -0.039 0.000 1.154 64 G CA 0.903 45.984 45.100 -0.032 0.000 0.767 64 G HN 0.451 nan 8.290 nan 0.000 0.552 65 K N 0.586 120.976 120.400 -0.017 0.000 2.057 65 K HA -0.103 4.224 4.320 0.011 0.000 0.207 65 K C 2.416 179.026 176.600 0.017 0.000 1.049 65 K CA 1.579 57.867 56.287 0.003 0.000 0.931 65 K CB -0.218 32.285 32.500 0.005 0.000 0.714 65 K HN 0.311 nan 8.250 nan 0.000 0.440 66 K N 0.338 120.731 120.400 -0.013 0.000 2.026 66 K HA -0.116 4.210 4.320 0.011 0.000 0.208 66 K C 1.938 178.542 176.600 0.007 0.000 1.048 66 K CA 1.448 57.736 56.287 0.002 0.000 0.929 66 K CB 0.022 32.518 32.500 -0.006 0.000 0.713 66 K HN -0.002 nan 8.250 nan 0.000 0.439 67 V N 1.164 121.027 119.914 -0.085 0.000 2.261 67 V HA -0.232 3.894 4.120 0.011 0.000 0.246 67 V C 2.224 178.387 176.094 0.115 0.000 1.047 67 V CA 1.451 63.747 62.300 -0.008 0.000 1.015 67 V CB -0.341 31.437 31.823 -0.075 0.000 0.642 67 V HN 0.308 nan 8.190 nan 0.000 0.446 68 L N 0.808 122.098 121.223 0.112 0.000 2.291 68 L HA 0.069 4.416 4.340 0.011 0.000 0.214 68 L C 2.325 179.402 176.870 0.345 0.000 1.120 68 L CA 1.775 56.759 54.840 0.239 0.000 0.799 68 L CB -1.086 41.084 42.059 0.185 0.000 0.925 68 L HN 0.316 nan 8.230 nan 0.000 0.446 69 G N -1.067 107.868 108.800 0.224 0.000 2.446 69 G HA2 -0.292 3.675 3.960 0.011 0.000 0.217 69 G HA3 -0.292 3.675 3.960 0.011 0.000 0.217 69 G C 1.635 176.676 174.900 0.235 0.000 1.168 69 G CA 0.742 45.971 45.100 0.214 0.000 0.771 69 G HN 0.511 nan 8.290 nan 0.000 0.551 70 A N 0.088 123.047 122.820 0.232 0.000 1.969 70 A HA 0.148 4.474 4.320 0.011 0.000 0.218 70 A C 2.149 179.947 177.584 0.358 0.000 1.169 70 A CA 1.413 53.604 52.037 0.257 0.000 0.635 70 A CB -0.471 18.692 19.000 0.273 0.000 0.810 70 A HN 0.421 nan 8.150 nan 0.000 0.445 71 F N 0.544 120.620 119.950 0.210 0.000 2.134 71 F HA -0.124 4.409 4.527 0.010 0.000 0.299 71 F C 2.634 178.492 175.800 0.096 0.000 1.097 71 F CA 1.731 59.831 58.000 0.166 0.000 1.264 71 F CB -0.310 38.738 39.000 0.081 0.000 1.001 71 F HN 0.222 nan 8.300 nan 0.000 0.479 72 S N 0.135 116.041 115.700 0.343 0.000 2.359 72 S HA -0.222 4.254 4.470 0.011 0.000 0.224 72 S C 1.701 176.331 174.600 0.049 0.000 1.035 72 S CA 1.892 60.249 58.200 0.263 0.000 1.018 72 S CB -0.582 62.958 63.200 0.567 0.000 0.876 72 S HN 0.492 nan 8.310 nan 0.000 0.448 73 D N 0.430 120.883 120.400 0.088 0.000 2.264 73 D HA 0.011 4.657 4.640 0.011 0.000 0.208 73 D C 1.939 178.230 176.300 -0.015 0.000 0.966 73 D CA 1.015 55.040 54.000 0.041 0.000 0.864 73 D CB -0.822 40.004 40.800 0.044 0.000 0.933 73 D HN 0.537 nan 8.370 nan 0.000 0.499 74 G N 0.480 109.231 108.800 -0.083 0.000 2.421 74 G HA2 -0.133 3.833 3.960 0.011 0.000 0.217 74 G HA3 -0.133 3.833 3.960 0.011 0.000 0.217 74 G C 1.602 176.386 174.900 -0.192 0.000 1.143 74 G CA -0.025 45.000 45.100 -0.124 0.000 0.784 74 G HN 0.266 nan 8.290 nan 0.000 0.541 75 L N 0.716 121.728 121.223 -0.352 0.000 2.551 75 L HA 0.122 4.468 4.340 0.011 0.000 0.228 75 L C 2.950 179.658 176.870 -0.270 0.000 1.153 75 L CA 0.427 55.029 54.840 -0.398 0.000 0.851 75 L CB -0.018 41.679 42.059 -0.603 0.000 0.959 75 L HN 0.290 nan 8.230 nan 0.000 0.451 76 A N -1.295 121.378 122.820 -0.244 0.000 2.169 76 A HA -0.051 4.275 4.320 0.011 0.000 0.212 76 A C 0.745 177.949 177.584 -0.632 0.000 1.153 76 A CA 0.623 52.427 52.037 -0.389 0.000 0.756 76 A CB -0.438 18.314 19.000 -0.412 0.000 0.813 76 A HN 0.503 nan 8.150 nan 0.000 0.471 77 H N -1.456 117.523 119.070 -0.152 0.000 2.676 77 H HA 0.279 4.842 4.556 0.011 0.000 0.238 77 H C 0.697 175.948 175.328 -0.128 0.000 1.276 77 H CA -0.565 55.401 56.048 -0.137 0.000 0.983 77 H CB 0.496 30.159 29.762 -0.166 0.000 2.000 77 H HN 0.171 nan 8.280 nan 0.000 0.584 78 L N 0.717 121.891 121.223 -0.081 0.000 2.261 78 L HA -0.145 4.201 4.340 0.011 0.000 0.216 78 L C 0.843 177.684 176.870 -0.049 0.000 1.114 78 L CA 1.634 56.419 54.840 -0.090 0.000 0.777 78 L CB -0.198 41.779 42.059 -0.137 0.000 0.910 78 L HN 0.441 nan 8.230 nan 0.000 0.440 79 D N -1.607 118.776 120.400 -0.028 0.000 2.349 79 D HA 0.014 4.661 4.640 0.011 0.000 0.215 79 D C 0.689 176.986 176.300 -0.006 0.000 1.016 79 D CA 0.398 54.393 54.000 -0.009 0.000 0.870 79 D CB 0.062 40.860 40.800 -0.003 0.000 0.917 79 D HN 0.153 nan 8.370 nan 0.000 0.524 80 N N 0.532 119.230 118.700 -0.003 0.000 2.673 80 N HA 0.141 4.888 4.740 0.011 0.000 0.265 80 N C 0.808 176.300 175.510 -0.029 0.000 1.709 80 N CA -0.038 53.000 53.050 -0.021 0.000 0.792 80 N CB 0.397 38.868 38.487 -0.027 0.000 1.286 80 N HN -0.010 nan 8.380 nan 0.000 0.506 81 L N 0.384 121.605 121.223 -0.004 0.000 2.056 81 L HA -0.072 4.274 4.340 0.011 0.000 0.207 81 L C 2.208 179.131 176.870 0.090 0.000 1.078 81 L CA 1.107 55.988 54.840 0.069 0.000 0.749 81 L CB -0.012 42.094 42.059 0.079 0.000 0.901 81 L HN 0.256 nan 8.230 nan 0.000 0.433 82 K N -0.044 120.354 120.400 -0.002 0.000 2.032 82 K HA -0.152 4.174 4.320 0.011 0.000 0.209 82 K C 2.070 178.666 176.600 -0.007 0.000 1.048 82 K CA 1.479 57.743 56.287 -0.037 0.000 0.927 82 K CB -0.431 31.945 32.500 -0.207 0.000 0.712 82 K HN 0.391 nan 8.250 nan 0.000 0.441 83 G N 0.009 108.780 108.800 -0.049 0.000 2.408 83 G HA2 -0.204 3.763 3.960 0.011 0.000 0.217 83 G HA3 -0.204 3.763 3.960 0.011 0.000 0.217 83 G C 1.433 176.258 174.900 -0.126 0.000 1.150 83 G CA 1.158 46.220 45.100 -0.064 0.000 0.776 83 G HN 0.236 nan 8.290 nan 0.000 0.542 84 T N 0.806 115.236 114.554 -0.206 0.000 2.746 84 T HA -0.061 4.295 4.350 0.011 0.000 0.267 84 T C 1.596 176.008 174.700 -0.480 0.000 1.039 84 T CA 0.853 62.696 62.100 -0.429 0.000 1.142 84 T CB -0.252 68.262 68.868 -0.589 0.000 0.866 84 T HN 0.232 nan 8.240 nan 0.000 0.444 85 F N 0.646 120.552 119.950 -0.073 0.000 2.693 85 F HA 0.526 5.059 4.527 0.009 0.000 0.303 85 F C 2.012 177.809 175.800 -0.004 0.000 1.097 85 F CA -0.772 57.198 58.000 -0.050 0.000 1.330 85 F CB -0.529 38.422 39.000 -0.082 0.000 1.067 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.025 122.916 122.820 0.119 0.000 1.873 86 A HA -0.229 4.097 4.320 0.011 0.000 0.218 86 A C 2.339 179.990 177.584 0.111 0.000 1.193 86 A CA 2.673 54.785 52.037 0.124 0.000 0.629 86 A CB -1.178 17.868 19.000 0.076 0.000 0.826 86 A HN 0.305 nan 8.150 nan 0.000 0.447 87 T N 0.359 114.955 114.554 0.071 0.000 2.746 87 T HA -0.063 4.293 4.350 0.011 0.000 0.267 87 T C 1.786 176.554 174.700 0.113 0.000 1.039 87 T CA 1.456 63.596 62.100 0.067 0.000 1.142 87 T CB -0.371 68.516 68.868 0.032 0.000 0.866 87 T HN 0.363 nan 8.240 nan 0.000 0.444 88 L N 0.815 122.139 121.223 0.169 0.000 2.141 88 L HA -0.068 4.279 4.340 0.011 0.000 0.209 88 L C 2.845 179.904 176.870 0.316 0.000 1.094 88 L CA 0.779 55.779 54.840 0.267 0.000 0.763 88 L CB -0.567 41.691 42.059 0.331 0.000 0.908 88 L HN 0.282 nan 8.230 nan 0.000 0.437 89 S N -0.013 115.826 115.700 0.231 0.000 2.348 89 S HA -0.212 4.265 4.470 0.011 0.000 0.221 89 S C 1.857 176.556 174.600 0.165 0.000 1.033 89 S CA 1.488 59.834 58.200 0.244 0.000 1.010 89 S CB -0.092 63.256 63.200 0.247 0.000 0.891 89 S HN 0.439 nan 8.310 nan 0.000 0.442 90 E N 0.388 120.650 120.200 0.103 0.000 2.085 90 E HA -0.179 4.177 4.350 0.011 0.000 0.194 90 E C 2.140 178.735 176.600 -0.008 0.000 0.994 90 E CA 1.342 57.758 56.400 0.026 0.000 0.801 90 E CB -0.371 29.349 29.700 0.034 0.000 0.743 90 E HN 0.465 nan 8.360 nan 0.000 0.453 91 L N 0.624 121.871 121.223 0.040 0.000 2.046 91 L HA -0.187 4.159 4.340 0.011 0.000 0.208 91 L C 2.024 178.841 176.870 -0.089 0.000 1.077 91 L CA 1.974 56.796 54.840 -0.030 0.000 0.747 91 L CB -0.363 41.685 42.059 -0.019 0.000 0.896 91 L HN 0.062 nan 8.230 nan 0.000 0.432 92 H N -2.276 116.798 119.070 0.007 0.000 2.428 92 H HA -0.123 4.442 4.556 0.014 0.000 0.296 92 H C 2.305 177.569 175.328 -0.107 0.000 1.062 92 H CA 1.618 57.707 56.048 0.068 0.000 1.350 92 H CB -0.297 29.687 29.762 0.370 0.000 1.403 92 H HN 0.560 nan 8.280 nan 0.000 0.533 93 C N 0.246 119.343 119.300 -0.340 0.000 2.587 93 C HA -0.083 4.383 4.460 0.011 0.000 0.282 93 C C 2.265 177.061 174.990 -0.324 0.000 1.277 93 C CA 1.008 59.602 59.018 -0.707 0.000 1.702 93 C CB -0.424 26.594 27.740 -1.203 0.000 2.113 93 C HN 0.533 nan 8.230 nan 0.000 0.490 94 D N 0.327 120.588 120.400 -0.231 0.000 2.149 94 D HA -0.045 4.601 4.640 0.011 0.000 0.201 94 D C 2.260 178.403 176.300 -0.262 0.000 0.972 94 D CA 1.121 55.042 54.000 -0.132 0.000 0.835 94 D CB -0.253 40.534 40.800 -0.023 0.000 0.966 94 D HN 0.531 nan 8.370 nan 0.000 0.476 95 K N -0.118 120.091 120.400 -0.318 0.000 2.262 95 K HA 0.219 4.546 4.320 0.011 0.000 0.200 95 K C 2.169 178.440 176.600 -0.548 0.000 1.058 95 K CA 0.128 56.203 56.287 -0.353 0.000 0.974 95 K CB 0.241 32.634 32.500 -0.178 0.000 0.910 95 K HN 0.176 nan 8.250 nan 0.000 0.484 96 L N 0.278 121.233 121.223 -0.448 0.000 2.416 96 L HA 0.112 4.459 4.340 0.011 0.000 0.216 96 L C -0.248 176.519 176.870 -0.171 0.000 1.098 96 L CA 0.095 54.761 54.840 -0.290 0.000 0.840 96 L CB -0.408 41.504 42.059 -0.245 0.000 0.981 96 L HN 0.306 nan 8.230 nan 0.000 0.462 97 H N -0.806 118.282 119.070 0.029 0.000 2.756 97 H HA -0.100 4.462 4.556 0.010 0.000 0.315 97 H C -0.304 175.123 175.328 0.166 0.000 1.210 97 H CA 0.120 56.219 56.048 0.085 0.000 1.150 97 H CB -2.184 27.631 29.762 0.089 0.000 1.463 97 H HN 0.052 nan 8.280 nan 0.000 0.427 98 V N 1.457 121.463 119.914 0.152 0.000 2.406 98 V HA 0.039 4.166 4.120 0.011 0.000 0.272 98 V C 1.032 177.133 176.094 0.012 0.000 1.043 98 V CA -0.529 61.715 62.300 -0.094 0.000 0.915 98 V CB 1.725 33.385 31.823 -0.271 0.000 0.988 98 V HN 0.287 nan 8.190 nan 0.000 0.466 99 D N 7.656 128.060 120.400 0.008 0.000 2.472 99 D HA 0.075 4.721 4.640 0.011 0.000 0.248 99 D C -1.508 174.533 176.300 -0.432 0.000 1.174 99 D CA -1.615 52.334 54.000 -0.086 0.000 0.883 99 D CB 1.738 42.557 40.800 0.033 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.133 nan 4.420 nan 0.000 0.223 100 P C 0.954 177.954 177.300 -0.499 0.000 1.144 100 P CA 0.724 63.346 63.100 -0.797 0.000 0.783 100 P CB 0.268 31.627 31.700 -0.567 0.000 0.771 101 E N 0.348 120.375 120.200 -0.289 0.000 2.171 101 E HA -0.216 4.141 4.350 0.011 0.000 0.197 101 E C 1.731 178.230 176.600 -0.167 0.000 0.997 101 E CA 1.360 57.666 56.400 -0.156 0.000 0.810 101 E CB -0.995 28.664 29.700 -0.068 0.000 0.738 101 E HN 0.172 nan 8.360 nan 0.000 0.467 102 N N -0.439 118.096 118.700 -0.275 0.000 2.223 102 N HA -0.147 4.599 4.740 0.011 0.000 0.185 102 N C 1.322 176.742 175.510 -0.150 0.000 1.016 102 N CA 1.132 54.053 53.050 -0.216 0.000 0.863 102 N CB -0.272 38.046 38.487 -0.281 0.000 0.983 102 N HN 0.258 nan 8.380 nan 0.000 0.429 103 F N 1.485 121.384 119.950 -0.084 0.000 2.234 103 F HA 0.003 4.536 4.527 0.009 0.000 0.299 103 F C 2.363 178.121 175.800 -0.069 0.000 1.087 103 F CA 0.606 58.548 58.000 -0.096 0.000 1.340 103 F CB -0.580 38.334 39.000 -0.143 0.000 1.031 103 F HN -0.064 nan 8.300 nan 0.000 0.500 104 R N 0.102 120.651 120.500 0.081 0.000 2.090 104 R HA -0.013 4.333 4.340 0.011 0.000 0.228 104 R C 2.204 178.502 176.300 -0.004 0.000 1.110 104 R CA 0.837 56.959 56.100 0.037 0.000 0.973 104 R CB -0.599 29.705 30.300 0.007 0.000 0.869 104 R HN 0.269 nan 8.270 nan 0.000 0.440 105 L N 0.306 121.493 121.223 -0.059 0.000 2.046 105 L HA -0.175 4.171 4.340 0.011 0.000 0.208 105 L C 2.259 179.115 176.870 -0.022 0.000 1.077 105 L CA 0.773 55.530 54.840 -0.139 0.000 0.747 105 L CB -0.458 41.438 42.059 -0.270 0.000 0.896 105 L HN 0.190 nan 8.230 nan 0.000 0.432 106 L N 0.407 121.645 121.223 0.024 0.000 2.083 106 L HA -0.082 4.264 4.340 0.011 0.000 0.209 106 L C 2.360 179.246 176.870 0.027 0.000 1.083 106 L CA 2.052 56.919 54.840 0.046 0.000 0.752 106 L CB -1.108 40.994 42.059 0.072 0.000 0.899 106 L HN 0.140 nan 8.230 nan 0.000 0.433 107 G N -0.741 108.082 108.800 0.038 0.000 2.446 107 G HA2 -0.305 3.661 3.960 0.011 0.000 0.217 107 G HA3 -0.305 3.661 3.960 0.011 0.000 0.217 107 G C 1.717 176.655 174.900 0.063 0.000 1.168 107 G CA 0.964 46.093 45.100 0.048 0.000 0.771 107 G HN 0.411 nan 8.290 nan 0.000 0.551 108 K N -0.248 120.190 120.400 0.065 0.000 2.063 108 K HA -0.024 4.303 4.320 0.011 0.000 0.208 108 K C 2.601 179.254 176.600 0.089 0.000 1.048 108 K CA 1.146 57.485 56.287 0.086 0.000 0.928 108 K CB -0.303 32.249 32.500 0.088 0.000 0.713 108 K HN 0.213 nan 8.250 nan 0.000 0.442 109 V N 1.452 121.420 119.914 0.090 0.000 2.358 109 V HA -0.214 3.913 4.120 0.011 0.000 0.246 109 V C 2.128 178.227 176.094 0.009 0.000 1.047 109 V CA 1.286 63.625 62.300 0.065 0.000 1.035 109 V CB -0.344 31.526 31.823 0.078 0.000 0.658 109 V HN 0.266 nan 8.190 nan 0.000 0.452 110 L N 0.048 121.267 121.223 -0.007 0.000 2.042 110 L HA -0.122 4.225 4.340 0.011 0.000 0.210 110 L C 2.338 179.180 176.870 -0.046 0.000 1.076 110 L CA 1.868 56.680 54.840 -0.047 0.000 0.749 110 L CB -0.536 41.463 42.059 -0.099 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.289 118.634 119.914 0.015 0.000 2.343 111 V HA -0.345 3.781 4.120 0.011 0.000 0.247 111 V C 2.643 178.683 176.094 -0.089 0.000 1.051 111 V CA 1.851 64.167 62.300 0.028 0.000 1.036 111 V CB -0.839 31.096 31.823 0.188 0.000 0.654 111 V HN 0.630 nan 8.190 nan 0.000 0.451 112 C N -0.606 118.681 119.300 -0.021 0.000 2.413 112 C HA -0.128 4.338 4.460 0.011 0.000 0.276 112 C C 2.766 177.710 174.990 -0.075 0.000 1.248 112 C CA 0.959 59.957 59.018 -0.034 0.000 1.742 112 C CB -0.900 26.835 27.740 -0.007 0.000 2.017 112 C HN 0.446 nan 8.230 nan 0.000 0.481 113 V N 0.877 120.742 119.914 -0.081 0.000 2.358 113 V HA -0.196 3.931 4.120 0.011 0.000 0.246 113 V C 2.303 178.322 176.094 -0.126 0.000 1.047 113 V CA 1.799 64.061 62.300 -0.063 0.000 1.035 113 V CB -0.557 31.222 31.823 -0.073 0.000 0.658 113 V HN 0.557 nan 8.190 nan 0.000 0.452 114 L N 0.137 121.203 121.223 -0.262 0.000 2.083 114 L HA -0.142 4.204 4.340 0.011 0.000 0.209 114 L C 2.715 179.292 176.870 -0.488 0.000 1.083 114 L CA 1.555 56.186 54.840 -0.349 0.000 0.752 114 L CB -0.842 40.847 42.059 -0.618 0.000 0.899 114 L HN 0.352 nan 8.230 nan 0.000 0.433 115 A N -1.071 121.334 122.820 -0.691 0.000 1.933 115 A HA -0.262 4.065 4.320 0.011 0.000 0.218 115 A C 2.267 179.832 177.584 -0.032 0.000 1.175 115 A CA 1.584 53.420 52.037 -0.334 0.000 0.628 115 A CB -0.901 18.051 19.000 -0.079 0.000 0.814 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 H N -2.109 116.884 119.070 -0.128 0.000 2.357 116 H HA -0.187 4.376 4.556 0.010 0.000 0.301 116 H C 2.149 177.415 175.328 -0.103 0.000 1.082 116 H CA 1.875 57.872 56.048 -0.084 0.000 1.342 116 H CB -0.052 29.663 29.762 -0.079 0.000 1.389 116 H HN 0.704 nan 8.280 nan 0.000 0.511 117 H N -0.554 118.303 119.070 -0.356 0.000 2.363 117 H HA -0.077 4.485 4.556 0.011 0.000 0.301 117 H C 1.275 176.261 175.328 -0.570 0.000 1.074 117 H CA 1.929 57.626 56.048 -0.585 0.000 1.354 117 H CB -0.120 29.206 29.762 -0.727 0.000 1.397 117 H HN 0.232 nan 8.280 nan 0.000 0.516 118 F N -0.302 119.546 119.950 -0.169 0.000 2.731 118 F HA 0.259 4.792 4.527 0.010 0.000 0.298 118 F C 1.979 177.740 175.800 -0.064 0.000 1.106 118 F CA 0.592 58.511 58.000 -0.134 0.000 1.329 118 F CB 0.048 39.051 39.000 0.006 0.000 1.100 118 F HN 0.451 nan 8.300 nan 0.000 0.592 119 G N 1.813 110.665 108.800 0.088 0.000 2.611 119 G HA2 -0.485 3.482 3.960 0.011 0.000 0.301 119 G HA3 -0.485 3.482 3.960 0.011 0.000 0.301 119 G C 1.369 176.362 174.900 0.155 0.000 1.233 119 G CA 0.804 45.957 45.100 0.088 0.000 0.993 119 G HN 0.464 nan 8.290 nan 0.000 0.553 120 K N 1.103 121.567 120.400 0.107 0.000 2.280 120 K HA 0.006 4.332 4.320 0.011 0.000 0.202 120 K C 2.126 178.793 176.600 0.112 0.000 1.047 120 K CA 2.147 58.493 56.287 0.099 0.000 0.942 120 K CB -0.124 32.412 32.500 0.060 0.000 0.739 120 K HN 0.663 nan 8.250 nan 0.000 0.457 121 E N 0.338 120.620 120.200 0.138 0.000 2.268 121 E HA -0.155 4.202 4.350 0.011 0.000 0.195 121 E C -0.133 176.555 176.600 0.148 0.000 0.995 121 E CA 0.225 56.695 56.400 0.117 0.000 0.836 121 E CB -0.031 29.737 29.700 0.113 0.000 0.763 121 E HN 0.388 nan 8.360 nan 0.000 0.491 122 F N 3.207 123.190 119.950 0.054 0.000 2.661 122 F HA 0.101 4.635 4.527 0.011 0.000 0.356 122 F C 0.167 175.997 175.800 0.050 0.000 1.244 122 F CA -0.189 57.838 58.000 0.046 0.000 1.290 122 F CB -0.485 38.566 39.000 0.085 0.000 1.677 122 F HN -0.125 nan 8.300 nan 0.000 0.649 123 T N 1.503 116.004 114.554 -0.089 0.000 2.748 123 T HA 0.172 4.528 4.350 0.011 0.000 0.304 123 T C -1.530 173.064 174.700 -0.176 0.000 1.041 123 T CA -1.348 60.702 62.100 -0.084 0.000 1.033 123 T CB 0.980 69.816 68.868 -0.053 0.000 0.995 123 T HN 0.158 nan 8.240 nan 0.000 0.536 124 P HA -0.026 nan 4.420 nan 0.000 0.215 124 P C -1.443 175.792 177.300 -0.107 0.000 1.157 124 P CA 1.302 64.352 63.100 -0.084 0.000 0.874 124 P CB -1.159 30.523 31.700 -0.030 0.000 0.790 125 P HA -0.084 nan 4.420 nan 0.000 0.217 125 P C 1.600 178.836 177.300 -0.106 0.000 1.150 125 P CA 0.947 64.001 63.100 -0.077 0.000 0.832 125 P CB -0.431 31.237 31.700 -0.054 0.000 0.787 126 V N 0.188 120.002 119.914 -0.166 0.000 2.295 126 V HA -0.279 3.847 4.120 0.011 0.000 0.246 126 V C 2.758 178.680 176.094 -0.288 0.000 1.049 126 V CA 2.010 64.197 62.300 -0.189 0.000 1.024 126 V CB -1.254 30.419 31.823 -0.250 0.000 0.648 126 V HN 0.195 nan 8.190 nan 0.000 0.447 127 Q N 0.170 119.618 119.800 -0.588 0.000 2.061 127 Q HA -0.251 4.096 4.340 0.011 0.000 0.204 127 Q C 2.220 178.202 176.000 -0.030 0.000 0.984 127 Q CA 2.276 57.816 55.803 -0.439 0.000 0.846 127 Q CB -0.332 28.235 28.738 -0.284 0.000 0.902 127 Q HN 0.614 nan 8.270 nan 0.000 0.421 128 A N 0.604 123.397 122.820 -0.046 0.000 1.972 128 A HA -0.111 4.216 4.320 0.011 0.000 0.219 128 A C 2.242 179.835 177.584 0.015 0.000 1.169 128 A CA 1.690 53.730 52.037 0.004 0.000 0.635 128 A CB -0.864 18.127 19.000 -0.015 0.000 0.810 128 A HN 0.592 nan 8.150 nan 0.000 0.446 129 A N -1.650 121.168 122.820 -0.004 0.000 1.897 129 A HA -0.022 4.305 4.320 0.011 0.000 0.215 129 A C 2.059 179.611 177.584 -0.053 0.000 1.181 129 A CA 1.361 53.370 52.037 -0.048 0.000 0.620 129 A CB -0.755 18.191 19.000 -0.089 0.000 0.821 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 Y N 0.398 120.724 120.300 0.043 0.000 2.274 130 Y HA -0.208 4.348 4.550 0.010 0.000 0.290 130 Y C 2.811 178.787 175.900 0.126 0.000 1.145 130 Y CA 1.725 59.907 58.100 0.136 0.000 1.203 130 Y CB -0.001 38.633 38.460 0.291 0.000 0.984 130 Y HN 0.327 nan 8.280 nan 0.000 0.533 131 Q N 0.384 120.318 119.800 0.223 0.000 2.124 131 Q HA -0.190 4.156 4.340 0.011 0.000 0.202 131 Q C 2.012 178.067 176.000 0.092 0.000 0.977 131 Q CA 1.340 57.236 55.803 0.155 0.000 0.850 131 Q CB -0.237 28.570 28.738 0.116 0.000 0.901 131 Q HN 0.525 nan 8.270 nan 0.000 0.429 132 K N -0.030 120.398 120.400 0.046 0.000 2.057 132 K HA -0.074 4.252 4.320 0.011 0.000 0.206 132 K C 2.215 178.812 176.600 -0.005 0.000 1.050 132 K CA 1.143 57.435 56.287 0.008 0.000 0.935 132 K CB -0.020 32.465 32.500 -0.025 0.000 0.715 132 K HN -0.009 nan 8.250 nan 0.000 0.439 133 V N 1.491 121.388 119.914 -0.027 0.000 2.307 133 V HA -0.211 3.915 4.120 0.011 0.000 0.245 133 V C 2.399 178.519 176.094 0.044 0.000 1.045 133 V CA 1.846 64.111 62.300 -0.058 0.000 1.024 133 V CB -0.445 31.274 31.823 -0.173 0.000 0.651 133 V HN 0.239 nan 8.190 nan 0.000 0.449 134 V N -0.735 119.272 119.914 0.154 0.000 2.515 134 V HA -0.096 4.031 4.120 0.011 0.000 0.250 134 V C 2.451 178.601 176.094 0.093 0.000 1.058 134 V CA 1.813 64.228 62.300 0.192 0.000 1.064 134 V CB -1.282 30.665 31.823 0.206 0.000 0.675 134 V HN 0.371 nan 8.190 nan 0.000 0.461 135 A N 1.403 124.262 122.820 0.065 0.000 1.930 135 A HA 0.080 4.407 4.320 0.011 0.000 0.217 135 A C 2.388 179.976 177.584 0.007 0.000 1.175 135 A CA 1.866 53.925 52.037 0.036 0.000 0.627 135 A CB -1.458 17.562 19.000 0.034 0.000 0.815 135 A HN 0.701 nan 8.150 nan 0.000 0.443 136 G N -0.730 108.066 108.800 -0.008 0.000 2.408 136 G HA2 -0.072 3.894 3.960 0.011 0.000 0.217 136 G HA3 -0.072 3.894 3.960 0.011 0.000 0.217 136 G C 1.475 176.336 174.900 -0.065 0.000 1.150 136 G CA 1.186 46.267 45.100 -0.031 0.000 0.776 136 G HN 0.307 nan 8.290 nan 0.000 0.542 137 V N 1.303 121.162 119.914 -0.092 0.000 2.453 137 V HA -0.045 4.081 4.120 0.011 0.000 0.247 137 V C 3.266 179.184 176.094 -0.294 0.000 1.048 137 V CA 1.836 63.994 62.300 -0.237 0.000 1.049 137 V CB -0.522 31.171 31.823 -0.217 0.000 0.672 137 V HN 0.457 nan 8.190 nan 0.000 0.457 138 A N 0.251 122.990 122.820 -0.136 0.000 1.930 138 A HA -0.198 4.128 4.320 0.011 0.000 0.217 138 A C 2.063 179.617 177.584 -0.049 0.000 1.175 138 A CA 1.848 53.835 52.037 -0.083 0.000 0.627 138 A CB -0.582 18.452 19.000 0.057 0.000 0.815 138 A HN 0.569 nan 8.150 nan 0.000 0.443 139 N N 0.485 119.166 118.700 -0.030 0.000 2.188 139 N HA -0.082 4.665 4.740 0.011 0.000 0.184 139 N C 1.895 177.414 175.510 0.015 0.000 1.018 139 N CA 1.477 54.532 53.050 0.008 0.000 0.858 139 N CB -0.547 37.946 38.487 0.011 0.000 0.989 139 N HN 0.455 nan 8.380 nan 0.000 0.426 140 A N 1.098 123.891 122.820 -0.044 0.000 1.902 140 A HA -0.050 4.277 4.320 0.011 0.000 0.217 140 A C 2.328 179.908 177.584 -0.007 0.000 1.181 140 A CA 0.921 52.953 52.037 -0.008 0.000 0.623 140 A CB -0.720 18.295 19.000 0.025 0.000 0.818 140 A HN 0.232 nan 8.150 nan 0.000 0.443 141 L N -1.153 119.926 121.223 -0.239 0.000 2.291 141 L HA -0.090 4.256 4.340 0.011 0.000 0.214 141 L C 2.640 179.538 176.870 0.047 0.000 1.120 141 L CA 0.773 55.410 54.840 -0.340 0.000 0.799 141 L CB -0.203 41.154 42.059 -1.169 0.000 0.925 141 L HN 0.447 nan 8.230 nan 0.000 0.446 142 A N -2.153 120.732 122.820 0.110 0.000 2.275 142 A HA -0.110 4.217 4.320 0.011 0.000 0.212 142 A C 2.020 179.773 177.584 0.281 0.000 1.201 142 A CA 0.073 52.189 52.037 0.131 0.000 0.843 142 A CB -0.682 18.308 19.000 -0.016 0.000 0.873 142 A HN 0.421 nan 8.150 nan 0.000 0.492 143 H N 0.397 119.574 119.070 0.179 0.000 2.423 143 H HA 0.007 4.569 4.556 0.011 0.000 0.297 143 H C 0.571 176.023 175.328 0.206 0.000 1.075 143 H CA 1.243 57.382 56.048 0.152 0.000 1.342 143 H CB 0.279 30.102 29.762 0.102 0.000 1.395 143 H HN 0.198 nan 8.280 nan 0.000 0.530 144 K N 0.698 121.217 120.400 0.198 0.000 2.410 144 K HA 0.026 4.352 4.320 0.011 0.000 0.200 144 K C -0.581 176.142 176.600 0.206 0.000 1.023 144 K CA -0.264 56.081 56.287 0.097 0.000 1.149 144 K CB -0.242 32.325 32.500 0.111 0.000 0.859 144 K HN 0.201 nan 8.250 nan 0.000 0.514 145 Y N 1.887 122.249 120.300 0.103 0.000 2.497 145 Y HA -0.003 4.554 4.550 0.012 0.000 0.334 145 Y C 1.173 177.147 175.900 0.125 0.000 1.199 145 Y CA 0.280 58.443 58.100 0.104 0.000 1.425 145 Y CB 0.374 38.873 38.460 0.065 0.000 1.291 145 Y HN 0.310 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.132 119.070 0.104 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.771 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496