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 2hco_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.154 176.094 0.100 0.000 1.182 1 V CA 0.000 62.327 62.300 0.044 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 H N 3.379 122.431 119.070 -0.029 0.000 1.997 2 H HA 0.516 5.053 4.556 -0.033 0.000 0.148 2 H C -0.117 175.185 175.328 -0.043 0.000 1.058 2 H CA 0.439 56.468 56.048 -0.031 0.000 1.092 2 H CB 0.869 30.616 29.762 -0.025 0.000 0.873 2 H HN 0.693 nan 8.280 nan 0.000 0.301 3 L N 3.695 124.910 121.223 -0.014 0.000 3.177 3 L HA -0.132 4.189 4.340 -0.032 0.000 0.640 3 L C 0.015 176.745 176.870 -0.233 0.000 1.018 3 L CA 1.073 55.842 54.840 -0.119 0.000 1.288 3 L CB -1.710 40.288 42.059 -0.102 0.000 1.594 3 L HN 0.763 nan 8.230 nan 0.000 0.796 4 T N 1.318 115.713 114.554 -0.265 0.000 2.926 4 T HA 0.275 4.606 4.350 -0.032 0.000 0.307 4 T C -0.593 174.001 174.700 -0.177 0.000 1.059 4 T CA -0.825 61.110 62.100 -0.276 0.000 1.122 4 T CB 1.185 69.929 68.868 -0.206 0.000 0.972 4 T HN 0.499 nan 8.240 nan 0.000 0.545 5 P HA -0.244 nan 4.420 nan 0.000 0.218 5 P C 1.054 178.296 177.300 -0.097 0.000 1.152 5 P CA 1.792 64.826 63.100 -0.110 0.000 0.857 5 P CB 0.002 31.648 31.700 -0.090 0.000 0.787 6 E N -0.544 119.598 120.200 -0.096 0.000 2.478 6 E HA -0.013 4.317 4.350 -0.032 0.000 0.194 6 E C 1.612 178.154 176.600 -0.097 0.000 1.045 6 E CA 0.179 56.529 56.400 -0.083 0.000 0.868 6 E CB -0.269 29.390 29.700 -0.069 0.000 0.885 6 E HN 0.319 nan 8.360 nan 0.000 0.505 7 E N 0.948 121.078 120.200 -0.117 0.000 2.127 7 E HA -0.014 4.317 4.350 -0.032 0.000 0.191 7 E C 1.836 178.339 176.600 -0.162 0.000 0.964 7 E CA -0.004 56.313 56.400 -0.137 0.000 0.832 7 E CB 0.145 29.763 29.700 -0.136 0.000 0.790 7 E HN -0.040 nan 8.360 nan 0.000 0.465 8 K N 1.131 121.442 120.400 -0.148 0.000 2.113 8 K HA -0.157 4.144 4.320 -0.032 0.000 0.208 8 K C 2.264 178.786 176.600 -0.130 0.000 1.047 8 K CA 1.766 57.966 56.287 -0.145 0.000 0.928 8 K CB -0.300 32.129 32.500 -0.119 0.000 0.716 8 K HN 0.156 nan 8.250 nan 0.000 0.446 9 S N -0.583 115.053 115.700 -0.106 0.000 2.414 9 S HA 0.042 4.493 4.470 -0.032 0.000 0.227 9 S C 2.156 176.710 174.600 -0.076 0.000 1.022 9 S CA 0.787 58.941 58.200 -0.077 0.000 0.958 9 S CB 0.027 63.190 63.200 -0.061 0.000 0.797 9 S HN 0.248 nan 8.310 nan 0.000 0.493 10 A N 1.194 123.953 122.820 -0.102 0.000 1.968 10 A HA 0.216 4.517 4.320 -0.032 0.000 0.217 10 A C 2.324 179.851 177.584 -0.095 0.000 1.169 10 A CA 1.183 53.166 52.037 -0.090 0.000 0.638 10 A CB -0.859 18.075 19.000 -0.109 0.000 0.812 10 A HN 0.417 nan 8.150 nan 0.000 0.446 11 V N -0.837 118.953 119.914 -0.206 0.000 2.323 11 V HA -0.167 3.934 4.120 -0.032 0.000 0.244 11 V C 2.727 178.782 176.094 -0.065 0.000 1.041 11 V CA 2.458 64.557 62.300 -0.335 0.000 1.025 11 V CB -0.693 30.781 31.823 -0.582 0.000 0.656 11 V HN 0.562 nan 8.190 nan 0.000 0.451 12 T N -0.068 114.448 114.554 -0.065 0.000 2.904 12 T HA -0.036 4.295 4.350 -0.032 0.000 0.267 12 T C 1.590 176.338 174.700 0.080 0.000 1.059 12 T CA 1.327 63.435 62.100 0.013 0.000 1.137 12 T CB -0.193 68.661 68.868 -0.024 0.000 0.879 12 T HN 0.500 nan 8.240 nan 0.000 0.467 13 A N -0.090 122.753 122.820 0.039 0.000 2.307 13 A HA 0.421 4.721 4.320 -0.032 0.000 0.218 13 A C 1.925 179.525 177.584 0.027 0.000 1.228 13 A CA 0.115 52.173 52.037 0.035 0.000 0.857 13 A CB -0.311 18.692 19.000 0.005 0.000 0.897 13 A HN 0.447 nan 8.150 nan 0.000 0.495 14 L N -2.235 119.036 121.223 0.081 0.000 2.269 14 L HA 0.033 4.354 4.340 -0.032 0.000 0.200 14 L C 2.291 179.191 176.870 0.051 0.000 1.069 14 L CA 0.434 55.252 54.840 -0.036 0.000 0.804 14 L CB -0.280 41.827 42.059 0.080 0.000 0.987 14 L HN 0.760 nan 8.230 nan 0.000 0.468 15 W N 0.873 122.183 121.300 0.017 0.000 2.364 15 W HA -0.160 4.480 4.660 -0.034 0.000 0.281 15 W C 1.685 178.239 176.519 0.059 0.000 1.219 15 W CA 1.309 58.696 57.345 0.070 0.000 1.220 15 W CB 0.009 29.539 29.460 0.116 0.000 1.127 15 W HN 0.240 nan 8.180 nan 0.000 0.556 16 G N -0.020 108.892 108.800 0.186 0.000 2.650 16 G HA2 -0.173 3.768 3.960 -0.032 0.000 0.214 16 G HA3 -0.173 3.768 3.960 -0.032 0.000 0.214 16 G C 1.372 176.304 174.900 0.055 0.000 1.136 16 G CA 0.218 45.378 45.100 0.100 0.000 0.789 16 G HN 0.195 nan 8.290 nan 0.000 0.536 17 K N -0.085 120.355 120.400 0.067 0.000 2.374 17 K HA 0.218 4.519 4.320 -0.032 0.000 0.196 17 K C 0.005 176.715 176.600 0.182 0.000 1.023 17 K CA -0.236 56.134 56.287 0.138 0.000 1.103 17 K CB 1.113 33.749 32.500 0.227 0.000 0.848 17 K HN 0.085 nan 8.250 nan 0.000 0.528 18 V N 2.957 122.894 119.914 0.039 0.000 2.455 18 V HA 0.006 4.106 4.120 -0.032 0.000 0.273 18 V C 0.201 176.175 176.094 -0.200 0.000 1.045 18 V CA -0.554 61.685 62.300 -0.101 0.000 0.976 18 V CB 0.806 32.338 31.823 -0.484 0.000 0.993 18 V HN 0.217 nan 8.190 nan 0.000 0.475 19 N N 4.957 123.548 118.700 -0.182 0.000 2.895 19 N HA 0.009 4.730 4.740 -0.032 0.000 0.277 19 N C 1.112 176.497 175.510 -0.208 0.000 1.185 19 N CA 0.321 53.273 53.050 -0.163 0.000 1.106 19 N CB 0.882 39.292 38.487 -0.128 0.000 1.422 19 N HN 0.572 nan 8.380 nan 0.000 0.521 20 V N 1.709 121.489 119.914 -0.223 0.000 2.370 20 V HA -0.250 3.851 4.120 -0.032 0.000 0.252 20 V C 1.586 177.600 176.094 -0.132 0.000 1.068 20 V CA 2.244 64.413 62.300 -0.218 0.000 1.061 20 V CB -0.396 31.324 31.823 -0.171 0.000 0.656 20 V HN 0.417 nan 8.190 nan 0.000 0.455 21 D N -0.201 120.142 120.400 -0.095 0.000 2.219 21 D HA -0.087 4.534 4.640 -0.032 0.000 0.205 21 D C 2.002 178.266 176.300 -0.061 0.000 0.970 21 D CA 1.556 55.522 54.000 -0.057 0.000 0.851 21 D CB -0.060 40.715 40.800 -0.042 0.000 0.943 21 D HN 0.791 nan 8.370 nan 0.000 0.488 22 E N -0.983 119.162 120.200 -0.092 0.000 2.630 22 E HA 0.104 4.435 4.350 -0.032 0.000 0.218 22 E C 1.150 177.670 176.600 -0.132 0.000 0.977 22 E CA 0.020 56.371 56.400 -0.081 0.000 1.038 22 E CB 1.578 31.243 29.700 -0.058 0.000 1.051 22 E HN 0.112 nan 8.360 nan 0.000 0.487 23 V N 0.028 119.824 119.914 -0.197 0.000 3.212 23 V HA 0.057 4.158 4.120 -0.032 0.000 0.244 23 V C 2.215 178.209 176.094 -0.166 0.000 1.151 23 V CA 1.402 63.535 62.300 -0.278 0.000 1.119 23 V CB 0.343 31.915 31.823 -0.418 0.000 0.838 23 V HN 0.315 nan 8.190 nan 0.000 0.470 24 G N 0.617 109.347 108.800 -0.117 0.000 2.450 24 G HA2 -0.141 3.799 3.960 -0.032 0.000 0.220 24 G HA3 -0.141 3.799 3.960 -0.032 0.000 0.220 24 G C 1.443 176.331 174.900 -0.020 0.000 1.130 24 G CA 1.095 46.168 45.100 -0.046 0.000 0.760 24 G HN 0.592 nan 8.290 nan 0.000 0.557 25 G N -0.716 108.068 108.800 -0.027 0.000 2.887 25 G HA2 0.119 4.059 3.960 -0.032 0.000 0.211 25 G HA3 0.119 4.059 3.960 -0.032 0.000 0.211 25 G C 1.357 176.246 174.900 -0.018 0.000 1.152 25 G CA 0.384 45.481 45.100 -0.005 0.000 0.769 25 G HN 0.388 nan 8.290 nan 0.000 0.541 26 E N 0.548 120.728 120.200 -0.033 0.000 2.216 26 E HA 0.038 4.369 4.350 -0.032 0.000 0.192 26 E C 2.633 179.211 176.600 -0.036 0.000 0.988 26 E CA 0.731 57.119 56.400 -0.020 0.000 0.834 26 E CB 0.161 29.874 29.700 0.022 0.000 0.772 26 E HN 0.361 nan 8.360 nan 0.000 0.479 27 A N 1.259 124.055 122.820 -0.040 0.000 1.874 27 A HA -0.056 4.245 4.320 -0.032 0.000 0.214 27 A C 2.098 179.673 177.584 -0.015 0.000 1.189 27 A CA 0.426 52.444 52.037 -0.030 0.000 0.615 27 A CB -0.470 18.511 19.000 -0.031 0.000 0.830 27 A HN 0.276 nan 8.150 nan 0.000 0.443 28 L N -0.092 121.126 121.223 -0.009 0.000 2.217 28 L HA -0.048 4.272 4.340 -0.032 0.000 0.211 28 L C 2.217 179.039 176.870 -0.081 0.000 1.107 28 L CA 1.820 56.644 54.840 -0.026 0.000 0.783 28 L CB -1.197 40.866 42.059 0.007 0.000 0.919 28 L HN 0.426 nan 8.230 nan 0.000 0.442 29 G N -0.352 108.414 108.800 -0.057 0.000 2.404 29 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.215 29 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.215 29 G C 1.595 176.442 174.900 -0.088 0.000 1.174 29 G CA 0.307 45.366 45.100 -0.068 0.000 0.780 29 G HN 0.241 nan 8.290 nan 0.000 0.537 30 R N -0.459 119.991 120.500 -0.085 0.000 2.152 30 R HA 0.068 4.388 4.340 -0.032 0.000 0.232 30 R C 2.345 178.565 176.300 -0.133 0.000 1.117 30 R CA 0.531 56.561 56.100 -0.116 0.000 0.981 30 R CB -0.556 29.681 30.300 -0.106 0.000 0.870 30 R HN 0.405 nan 8.270 nan 0.000 0.451 31 L N -0.202 120.976 121.223 -0.075 0.000 2.072 31 L HA -0.015 4.306 4.340 -0.032 0.000 0.205 31 L C 1.459 178.270 176.870 -0.099 0.000 1.079 31 L CA 1.650 56.478 54.840 -0.019 0.000 0.752 31 L CB -0.102 41.974 42.059 0.028 0.000 0.906 31 L HN 0.155 nan 8.230 nan 0.000 0.436 32 L N -2.025 119.121 121.223 -0.129 0.000 2.395 32 L HA -0.032 4.288 4.340 -0.032 0.000 0.218 32 L C 2.072 178.856 176.870 -0.144 0.000 1.130 32 L CA 0.073 54.834 54.840 -0.131 0.000 0.826 32 L CB -0.396 41.584 42.059 -0.131 0.000 0.941 32 L HN 0.083 nan 8.230 nan 0.000 0.451 33 V N -1.172 118.642 119.914 -0.166 0.000 2.575 33 V HA -0.080 4.021 4.120 -0.032 0.000 0.242 33 V C 2.176 178.121 176.094 -0.248 0.000 1.045 33 V CA 0.901 63.101 62.300 -0.168 0.000 1.065 33 V CB 0.549 32.286 31.823 -0.142 0.000 0.717 33 V HN 0.152 nan 8.190 nan 0.000 0.467 34 V N -1.539 118.143 119.914 -0.387 0.000 2.649 34 V HA -0.010 4.091 4.120 -0.032 0.000 0.248 34 V C 0.660 176.301 176.094 -0.755 0.000 1.054 34 V CA 1.024 62.956 62.300 -0.613 0.000 1.073 34 V CB -0.477 30.834 31.823 -0.853 0.000 0.699 34 V HN 0.585 nan 8.190 nan 0.000 0.463 35 Y N 0.746 120.810 120.300 -0.395 0.000 2.747 35 Y HA 0.409 4.954 4.550 -0.008 0.000 0.362 35 Y C -1.841 173.449 175.900 -1.016 0.000 1.026 35 Y CA -3.242 54.312 58.100 -0.911 0.000 1.135 35 Y CB 0.310 38.216 38.460 -0.924 0.000 1.175 35 Y HN 0.154 nan 8.280 nan 0.000 0.643 36 P HA -0.130 nan 4.420 nan 0.000 0.234 36 P C 0.853 178.142 177.300 -0.018 0.000 1.167 36 P CA 0.985 63.984 63.100 -0.168 0.000 0.763 36 P CB -0.133 31.548 31.700 -0.032 0.000 0.835 37 W N 0.717 122.116 121.300 0.164 0.000 2.595 37 W HA -0.032 4.611 4.660 -0.027 0.000 0.257 37 W C 1.621 178.295 176.519 0.260 0.000 1.267 37 W CA 1.395 58.835 57.345 0.159 0.000 1.300 37 W CB -2.376 27.166 29.460 0.138 0.000 1.120 37 W HN -0.084 nan 8.180 nan 0.000 0.618 38 T N -1.575 113.048 114.554 0.114 0.000 2.962 38 T HA -0.191 4.140 4.350 -0.032 0.000 0.270 38 T C 1.530 176.528 174.700 0.498 0.000 1.088 38 T CA 1.502 63.825 62.100 0.372 0.000 1.127 38 T CB -0.574 68.372 68.868 0.131 0.000 0.883 38 T HN 0.445 nan 8.240 nan 0.000 0.493 39 Q N 0.381 120.347 119.800 0.276 0.000 2.291 39 Q HA 0.003 4.324 4.340 -0.032 0.000 0.206 39 Q C 2.491 178.628 176.000 0.227 0.000 0.976 39 Q CA 0.665 56.622 55.803 0.256 0.000 0.875 39 Q CB -0.251 28.564 28.738 0.127 0.000 0.927 39 Q HN 0.522 nan 8.270 nan 0.000 0.450 40 R N 0.190 120.776 120.500 0.142 0.000 2.127 40 R HA -0.149 4.171 4.340 -0.032 0.000 0.238 40 R C 1.143 177.301 176.300 -0.238 0.000 1.134 40 R CA 1.224 57.252 56.100 -0.120 0.000 0.975 40 R CB 0.004 30.100 30.300 -0.340 0.000 0.865 40 R HN 0.246 nan 8.270 nan 0.000 0.447 41 F N -1.480 118.441 119.950 -0.049 0.000 2.754 41 F HA 0.106 4.612 4.527 -0.036 0.000 0.297 41 F C 0.451 175.902 175.800 -0.581 0.000 1.122 41 F CA 0.247 58.050 58.000 -0.329 0.000 1.400 41 F CB 0.418 39.141 39.000 -0.462 0.000 1.117 41 F HN -0.117 nan 8.300 nan 0.000 0.587 42 F N -0.088 119.836 119.950 -0.043 0.000 2.893 42 F HA 0.266 4.771 4.527 -0.036 0.000 0.340 42 F C 0.958 176.709 175.800 -0.081 0.000 1.300 42 F CA -0.472 57.362 58.000 -0.276 0.000 1.227 42 F CB -0.293 38.409 39.000 -0.497 0.000 1.044 42 F HN -0.039 nan 8.300 nan 0.000 0.512 43 E N -0.433 119.809 120.200 0.070 0.000 2.479 43 E HA -0.052 4.279 4.350 -0.032 0.000 0.193 43 E C 1.898 178.575 176.600 0.128 0.000 1.049 43 E CA 0.428 56.888 56.400 0.100 0.000 0.870 43 E CB 0.228 29.951 29.700 0.038 0.000 0.944 43 E HN 0.346 nan 8.360 nan 0.000 0.492 44 S N -0.586 115.206 115.700 0.153 0.000 2.603 44 S HA 0.067 4.517 4.470 -0.032 0.000 0.220 44 S C 1.261 176.087 174.600 0.377 0.000 0.967 44 S CA 0.054 58.378 58.200 0.206 0.000 0.920 44 S CB -0.213 63.084 63.200 0.162 0.000 0.773 44 S HN 0.249 nan 8.310 nan 0.000 0.529 45 F N 1.307 121.305 119.950 0.080 0.000 2.500 45 F HA 0.441 4.950 4.527 -0.029 0.000 0.285 45 F C 1.713 177.545 175.800 0.052 0.000 1.088 45 F CA 0.412 58.462 58.000 0.083 0.000 1.432 45 F CB 0.744 39.823 39.000 0.131 0.000 1.131 45 F HN 0.569 nan 8.300 nan 0.000 0.582 46 G N 0.232 109.151 108.800 0.199 0.000 2.280 46 G HA2 -0.152 3.789 3.960 -0.032 0.000 0.277 46 G HA3 -0.152 3.789 3.960 -0.032 0.000 0.277 46 G C -1.772 173.185 174.900 0.095 0.000 1.288 46 G CA -0.708 44.450 45.100 0.097 0.000 1.075 46 G HN -0.008 nan 8.290 nan 0.000 0.480 47 D N 0.514 120.948 120.400 0.057 0.000 2.339 47 D HA 0.504 5.125 4.640 -0.032 0.000 0.256 47 D C 1.144 177.474 176.300 0.051 0.000 1.214 47 D CA 0.052 54.080 54.000 0.046 0.000 0.877 47 D CB 0.445 41.260 40.800 0.025 0.000 1.111 47 D HN 0.440 nan 8.370 nan 0.000 0.478 48 L N 3.174 124.429 121.223 0.054 0.000 3.267 48 L HA 0.153 4.474 4.340 -0.032 0.000 0.289 48 L C 1.550 178.434 176.870 0.024 0.000 1.260 48 L CA -0.211 54.657 54.840 0.047 0.000 1.034 48 L CB 0.344 42.446 42.059 0.072 0.000 1.413 48 L HN 0.320 nan 8.230 nan 0.000 0.594 49 S N -0.444 115.268 115.700 0.020 0.000 2.458 49 S HA 0.010 4.461 4.470 -0.032 0.000 0.223 49 S C 0.964 175.565 174.600 0.001 0.000 1.019 49 S CA 0.862 59.070 58.200 0.013 0.000 0.937 49 S CB 0.208 63.417 63.200 0.016 0.000 0.788 49 S HN 0.484 nan 8.310 nan 0.000 0.511 50 T N -0.208 114.344 114.554 -0.003 0.000 2.861 50 T HA 0.533 4.864 4.350 -0.032 0.000 0.287 50 T C -2.380 172.309 174.700 -0.019 0.000 1.003 50 T CA -1.880 60.213 62.100 -0.012 0.000 0.977 50 T CB 1.854 70.716 68.868 -0.010 0.000 0.996 50 T HN -0.138 nan 8.240 nan 0.000 0.448 51 P HA -0.059 nan 4.420 nan 0.000 0.218 51 P C 0.808 178.088 177.300 -0.035 0.000 1.146 51 P CA 1.015 64.090 63.100 -0.041 0.000 0.813 51 P CB 0.165 31.833 31.700 -0.054 0.000 0.778 52 D N 0.002 120.386 120.400 -0.027 0.000 2.144 52 D HA -0.063 4.558 4.640 -0.032 0.000 0.200 52 D C 1.881 178.170 176.300 -0.019 0.000 0.978 52 D CA 1.304 55.290 54.000 -0.024 0.000 0.833 52 D CB -0.563 40.225 40.800 -0.020 0.000 0.961 52 D HN 0.130 nan 8.370 nan 0.000 0.470 53 A N 0.319 123.131 122.820 -0.014 0.000 2.235 53 A HA 0.054 4.354 4.320 -0.032 0.000 0.208 53 A C 2.127 179.709 177.584 -0.003 0.000 1.172 53 A CA 0.441 52.474 52.037 -0.007 0.000 0.786 53 A CB 0.013 19.012 19.000 -0.001 0.000 0.804 53 A HN 0.126 nan 8.150 nan 0.000 0.479 54 V N -1.289 118.619 119.914 -0.009 0.000 2.788 54 V HA -0.028 4.072 4.120 -0.032 0.000 0.241 54 V C 2.115 178.202 176.094 -0.012 0.000 1.083 54 V CA 0.849 63.146 62.300 -0.005 0.000 1.103 54 V CB -0.397 31.414 31.823 -0.020 0.000 0.800 54 V HN 0.431 nan 8.190 nan 0.000 0.476 55 M N 0.926 120.513 119.600 -0.022 0.000 2.630 55 M HA 0.164 4.625 4.480 -0.032 0.000 0.254 55 M C 1.551 177.840 176.300 -0.017 0.000 1.092 55 M CA 1.010 56.297 55.300 -0.022 0.000 1.087 55 M CB -0.900 31.682 32.600 -0.029 0.000 1.453 55 M HN 0.415 nan 8.290 nan 0.000 0.509 56 G N 0.068 108.858 108.800 -0.017 0.000 3.993 56 G HA2 0.046 3.987 3.960 -0.032 0.000 0.294 56 G HA3 0.046 3.987 3.960 -0.032 0.000 0.294 56 G C -0.069 174.817 174.900 -0.023 0.000 1.043 56 G CA -0.290 44.799 45.100 -0.019 0.000 0.839 56 G HN 0.237 nan 8.290 nan 0.000 0.516 57 N N 1.191 119.877 118.700 -0.023 0.000 2.426 57 N HA 0.293 5.014 4.740 -0.032 0.000 0.257 57 N C -1.742 173.729 175.510 -0.064 0.000 1.002 57 N CA -1.993 51.031 53.050 -0.042 0.000 0.942 57 N CB 2.573 41.047 38.487 -0.021 0.000 1.112 57 N HN -0.163 nan 8.380 nan 0.000 0.499 58 P HA -0.085 nan 4.420 nan 0.000 0.220 58 P C 1.000 178.231 177.300 -0.116 0.000 1.148 58 P CA 1.105 64.159 63.100 -0.077 0.000 0.803 58 P CB 0.530 32.187 31.700 -0.072 0.000 0.782 59 K N -0.571 119.688 120.400 -0.236 0.000 2.031 59 K HA -0.007 4.294 4.320 -0.032 0.000 0.205 59 K C 1.942 178.408 176.600 -0.224 0.000 1.049 59 K CA 1.063 57.073 56.287 -0.462 0.000 0.939 59 K CB -1.006 30.832 32.500 -1.103 0.000 0.717 59 K HN 0.071 nan 8.250 nan 0.000 0.438 60 V N 2.930 122.799 119.914 -0.075 0.000 2.626 60 V HA -0.217 3.884 4.120 -0.032 0.000 0.252 60 V C 2.353 178.520 176.094 0.121 0.000 1.067 60 V CA 1.795 64.207 62.300 0.187 0.000 1.081 60 V CB -0.528 31.371 31.823 0.127 0.000 0.686 60 V HN 0.430 nan 8.190 nan 0.000 0.468 61 K N 0.881 121.307 120.400 0.044 0.000 2.305 61 K HA 0.107 4.408 4.320 -0.032 0.000 0.199 61 K C 1.995 178.628 176.600 0.055 0.000 1.047 61 K CA 1.213 57.521 56.287 0.035 0.000 0.976 61 K CB -0.177 32.325 32.500 0.004 0.000 0.765 61 K HN 0.319 nan 8.250 nan 0.000 0.474 62 A N 1.311 124.174 122.820 0.070 0.000 1.898 62 A HA -0.133 4.168 4.320 -0.032 0.000 0.214 62 A C 1.999 179.682 177.584 0.165 0.000 1.183 62 A CA 1.415 53.505 52.037 0.088 0.000 0.622 62 A CB -0.793 18.243 19.000 0.060 0.000 0.824 62 A HN 0.529 nan 8.150 nan 0.000 0.444 63 H N -0.214 118.956 119.070 0.167 0.000 2.428 63 H HA 0.055 4.591 4.556 -0.034 0.000 0.296 63 H C 2.073 177.514 175.328 0.189 0.000 1.062 63 H CA 1.401 57.599 56.048 0.249 0.000 1.350 63 H CB -0.445 29.597 29.762 0.466 0.000 1.403 63 H HN 0.340 nan 8.280 nan 0.000 0.533 64 G N 0.337 109.195 108.800 0.097 0.000 2.448 64 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.219 64 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.219 64 G C 1.667 176.571 174.900 0.007 0.000 1.127 64 G CA 0.534 45.650 45.100 0.026 0.000 0.766 64 G HN 0.381 nan 8.290 nan 0.000 0.552 65 K N 0.125 120.536 120.400 0.017 0.000 2.217 65 K HA -0.016 4.285 4.320 -0.032 0.000 0.202 65 K C 2.207 178.826 176.600 0.030 0.000 1.051 65 K CA 0.737 57.036 56.287 0.021 0.000 0.952 65 K CB 0.002 32.517 32.500 0.024 0.000 0.736 65 K HN 0.008 nan 8.250 nan 0.000 0.453 66 K N 0.310 120.708 120.400 -0.003 0.000 2.217 66 K HA -0.021 4.280 4.320 -0.032 0.000 0.202 66 K C 1.718 178.332 176.600 0.024 0.000 1.051 66 K CA 0.571 56.859 56.287 0.003 0.000 0.952 66 K CB 0.029 32.499 32.500 -0.050 0.000 0.736 66 K HN -0.038 nan 8.250 nan 0.000 0.453 67 V N 0.257 120.174 119.914 0.005 0.000 2.599 67 V HA -0.042 4.059 4.120 -0.032 0.000 0.245 67 V C 1.967 178.231 176.094 0.284 0.000 1.046 67 V CA 0.909 63.270 62.300 0.101 0.000 1.065 67 V CB -0.234 31.632 31.823 0.072 0.000 0.703 67 V HN 0.212 nan 8.190 nan 0.000 0.464 68 L N 0.553 121.912 121.223 0.227 0.000 2.376 68 L HA -0.028 4.293 4.340 -0.032 0.000 0.219 68 L C 2.476 179.569 176.870 0.371 0.000 1.133 68 L CA 1.373 56.406 54.840 0.322 0.000 0.816 68 L CB -0.950 41.167 42.059 0.096 0.000 0.933 68 L HN 0.494 nan 8.230 nan 0.000 0.449 69 G N -0.129 108.813 108.800 0.236 0.000 2.421 69 G HA2 -0.265 3.676 3.960 -0.032 0.000 0.216 69 G HA3 -0.265 3.676 3.960 -0.032 0.000 0.216 69 G C 1.603 176.646 174.900 0.239 0.000 1.171 69 G CA 0.747 45.972 45.100 0.208 0.000 0.775 69 G HN 0.467 nan 8.290 nan 0.000 0.543 70 A N -0.647 122.306 122.820 0.222 0.000 2.169 70 A HA 0.418 4.719 4.320 -0.032 0.000 0.212 70 A C 1.950 179.674 177.584 0.233 0.000 1.153 70 A CA 0.331 52.495 52.037 0.211 0.000 0.756 70 A CB -0.311 18.807 19.000 0.197 0.000 0.813 70 A HN 0.306 nan 8.150 nan 0.000 0.471 71 F N -0.015 120.090 119.950 0.258 0.000 2.367 71 F HA -0.060 4.445 4.527 -0.037 0.000 0.298 71 F C 2.565 178.450 175.800 0.142 0.000 1.094 71 F CA 1.417 59.554 58.000 0.228 0.000 1.409 71 F CB 0.172 39.351 39.000 0.297 0.000 1.064 71 F HN 0.162 nan 8.300 nan 0.000 0.528 72 S N -0.766 115.211 115.700 0.462 0.000 2.387 72 S HA -0.169 4.281 4.470 -0.032 0.000 0.226 72 S C 1.663 176.359 174.600 0.159 0.000 1.026 72 S CA 0.966 59.390 58.200 0.373 0.000 0.972 72 S CB -0.252 63.234 63.200 0.477 0.000 0.814 72 S HN 0.349 nan 8.310 nan 0.000 0.477 73 D N 0.775 121.250 120.400 0.126 0.000 2.310 73 D HA -0.012 4.608 4.640 -0.032 0.000 0.212 73 D C 1.808 178.057 176.300 -0.085 0.000 0.965 73 D CA 0.762 54.771 54.000 0.016 0.000 0.879 73 D CB 0.009 40.775 40.800 -0.056 0.000 0.921 73 D HN 0.495 nan 8.370 nan 0.000 0.510 74 G N 0.415 109.178 108.800 -0.062 0.000 2.559 74 G HA2 -0.100 3.841 3.960 -0.032 0.000 0.209 74 G HA3 -0.100 3.841 3.960 -0.032 0.000 0.209 74 G C 1.519 176.381 174.900 -0.064 0.000 1.151 74 G CA -0.208 44.819 45.100 -0.120 0.000 0.824 74 G HN 0.172 nan 8.290 nan 0.000 0.543 75 L N 0.816 121.985 121.223 -0.089 0.000 2.353 75 L HA 0.319 4.640 4.340 -0.032 0.000 0.220 75 L C 1.586 178.367 176.870 -0.149 0.000 1.133 75 L CA 1.489 56.206 54.840 -0.205 0.000 0.798 75 L CB 0.159 41.895 42.059 -0.539 0.000 0.922 75 L HN 0.203 nan 8.230 nan 0.000 0.445 76 A N -2.372 120.402 122.820 -0.075 0.000 3.415 76 A HA 0.363 4.664 4.320 -0.032 0.000 0.244 76 A C -0.176 177.395 177.584 -0.022 0.000 0.988 76 A CA -0.360 51.642 52.037 -0.057 0.000 0.991 76 A CB -0.363 18.609 19.000 -0.046 0.000 1.240 76 A HN 0.315 nan 8.150 nan 0.000 0.541 77 H N 0.474 119.477 119.070 -0.112 0.000 3.770 77 H HA 0.120 4.657 4.556 -0.032 0.000 0.231 77 H C 0.023 175.269 175.328 -0.137 0.000 1.268 77 H CA -0.119 55.855 56.048 -0.123 0.000 1.147 77 H CB -0.089 29.579 29.762 -0.156 0.000 3.069 77 H HN 0.425 nan 8.280 nan 0.000 0.595 78 L N 0.131 121.356 121.223 0.002 0.000 2.622 78 L HA -0.055 4.266 4.340 -0.032 0.000 0.233 78 L C 1.990 178.851 176.870 -0.016 0.000 1.156 78 L CA 0.831 55.655 54.840 -0.025 0.000 0.866 78 L CB 0.109 42.145 42.059 -0.039 0.000 0.980 78 L HN 0.136 nan 8.230 nan 0.000 0.448 79 D N -0.121 120.283 120.400 0.006 0.000 2.216 79 D HA -0.083 4.538 4.640 -0.032 0.000 0.208 79 D C 0.587 176.880 176.300 -0.013 0.000 0.960 79 D CA 0.620 54.619 54.000 -0.002 0.000 0.861 79 D CB 0.282 41.081 40.800 -0.002 0.000 0.985 79 D HN 0.108 nan 8.370 nan 0.000 0.493 80 N N 0.323 119.013 118.700 -0.016 0.000 2.524 80 N HA 0.140 4.860 4.740 -0.032 0.000 0.261 80 N C -0.077 175.355 175.510 -0.130 0.000 0.998 80 N CA -0.337 52.672 53.050 -0.069 0.000 0.915 80 N CB 1.075 39.519 38.487 -0.070 0.000 1.187 80 N HN -0.048 nan 8.380 nan 0.000 0.507 81 L N 3.526 124.680 121.223 -0.114 0.000 2.463 81 L HA 0.354 4.675 4.340 -0.032 0.000 0.219 81 L C 1.428 178.224 176.870 -0.123 0.000 1.088 81 L CA 1.280 56.036 54.840 -0.139 0.000 0.849 81 L CB -0.066 41.974 42.059 -0.031 0.000 1.012 81 L HN 0.410 nan 8.230 nan 0.000 0.468 82 K N -0.518 119.815 120.400 -0.112 0.000 2.057 82 K HA 0.003 4.304 4.320 -0.032 0.000 0.207 82 K C 1.881 178.397 176.600 -0.141 0.000 1.049 82 K CA 1.383 57.587 56.287 -0.139 0.000 0.931 82 K CB -0.714 31.644 32.500 -0.237 0.000 0.714 82 K HN 0.382 nan 8.250 nan 0.000 0.440 83 G N -0.733 107.956 108.800 -0.185 0.000 2.662 83 G HA2 -0.085 3.856 3.960 -0.032 0.000 0.212 83 G HA3 -0.085 3.856 3.960 -0.032 0.000 0.212 83 G C 1.180 175.936 174.900 -0.241 0.000 1.141 83 G CA 0.323 45.322 45.100 -0.170 0.000 0.797 83 G HN 0.207 nan 8.290 nan 0.000 0.531 84 T N 0.343 114.646 114.554 -0.419 0.000 3.035 84 T HA 0.083 4.414 4.350 -0.032 0.000 0.268 84 T C 1.417 175.854 174.700 -0.437 0.000 1.109 84 T CA 0.426 62.181 62.100 -0.575 0.000 1.119 84 T CB -0.225 68.107 68.868 -0.893 0.000 0.900 84 T HN 0.355 nan 8.240 nan 0.000 0.503 85 F N 0.240 120.086 119.950 -0.172 0.000 2.682 85 F HA 0.450 4.960 4.527 -0.028 0.000 0.308 85 F C 2.254 177.981 175.800 -0.122 0.000 1.093 85 F CA -0.638 57.264 58.000 -0.164 0.000 1.244 85 F CB 0.062 38.935 39.000 -0.212 0.000 1.052 85 F HN 0.076 nan 8.300 nan 0.000 0.573 86 A N 0.777 123.627 122.820 0.050 0.000 1.903 86 A HA -0.269 4.032 4.320 -0.032 0.000 0.219 86 A C 2.249 179.849 177.584 0.027 0.000 1.191 86 A CA 2.757 54.813 52.037 0.031 0.000 0.638 86 A CB -1.266 17.735 19.000 0.002 0.000 0.823 86 A HN 0.376 nan 8.150 nan 0.000 0.451 87 T N -0.826 113.743 114.554 0.025 0.000 2.857 87 T HA 0.009 4.340 4.350 -0.032 0.000 0.266 87 T C 1.774 176.499 174.700 0.042 0.000 1.048 87 T CA 1.311 63.425 62.100 0.022 0.000 1.139 87 T CB -0.383 68.496 68.868 0.019 0.000 0.874 87 T HN 0.299 nan 8.240 nan 0.000 0.455 88 L N 1.181 122.447 121.223 0.072 0.000 2.217 88 L HA 0.027 4.348 4.340 -0.032 0.000 0.211 88 L C 3.012 179.945 176.870 0.105 0.000 1.107 88 L CA 0.947 55.853 54.840 0.110 0.000 0.783 88 L CB -0.443 41.661 42.059 0.075 0.000 0.919 88 L HN 0.324 nan 8.230 nan 0.000 0.442 89 S N -0.320 115.383 115.700 0.004 0.000 2.387 89 S HA -0.217 4.234 4.470 -0.032 0.000 0.226 89 S C 1.911 176.497 174.600 -0.022 0.000 1.026 89 S CA 1.289 59.461 58.200 -0.047 0.000 0.972 89 S CB -0.037 63.135 63.200 -0.046 0.000 0.814 89 S HN 0.460 nan 8.310 nan 0.000 0.477 90 E N 0.075 120.265 120.200 -0.017 0.000 2.208 90 E HA -0.034 4.297 4.350 -0.032 0.000 0.193 90 E C 2.020 178.591 176.600 -0.047 0.000 0.988 90 E CA 0.658 57.031 56.400 -0.045 0.000 0.828 90 E CB -0.129 29.553 29.700 -0.030 0.000 0.763 90 E HN 0.496 nan 8.360 nan 0.000 0.478 91 L N 0.037 121.255 121.223 -0.007 0.000 2.131 91 L HA -0.108 4.213 4.340 -0.032 0.000 0.206 91 L C 1.447 178.243 176.870 -0.122 0.000 1.087 91 L CA 1.658 56.458 54.840 -0.067 0.000 0.767 91 L CB -0.275 41.756 42.059 -0.047 0.000 0.917 91 L HN 0.254 nan 8.230 nan 0.000 0.441 92 H N -1.923 117.119 119.070 -0.046 0.000 2.497 92 H HA 0.019 4.555 4.556 -0.033 0.000 0.282 92 H C 2.260 177.620 175.328 0.053 0.000 1.003 92 H CA 1.302 57.376 56.048 0.043 0.000 1.307 92 H CB 0.048 29.919 29.762 0.181 0.000 1.437 92 H HN 0.341 nan 8.280 nan 0.000 0.544 93 C N 0.318 119.653 119.300 0.059 0.000 2.793 93 C HA -0.016 4.425 4.460 -0.032 0.000 0.285 93 C C 1.210 176.090 174.990 -0.182 0.000 1.325 93 C CA 0.833 59.766 59.018 -0.142 0.000 1.694 93 C CB -0.479 26.927 27.740 -0.558 0.000 2.151 93 C HN 0.710 nan 8.230 nan 0.000 0.532 94 D N -0.351 119.925 120.400 -0.206 0.000 2.587 94 D HA 0.133 4.754 4.640 -0.032 0.000 0.233 94 D C 1.062 177.206 176.300 -0.261 0.000 1.213 94 D CA 0.212 54.116 54.000 -0.160 0.000 0.827 94 D CB -0.093 40.665 40.800 -0.069 0.000 1.006 94 D HN 0.258 nan 8.370 nan 0.000 0.490 95 K N -0.360 119.790 120.400 -0.416 0.000 2.585 95 K HA 0.304 4.605 4.320 -0.032 0.000 0.198 95 K C 1.345 177.639 176.600 -0.510 0.000 1.403 95 K CA 0.248 56.311 56.287 -0.374 0.000 1.021 95 K CB 0.542 32.923 32.500 -0.199 0.000 1.558 95 K HN 0.151 nan 8.250 nan 0.000 0.524 96 L N 0.651 121.626 121.223 -0.414 0.000 2.638 96 L HA 0.194 4.515 4.340 -0.032 0.000 0.232 96 L C -0.406 176.494 176.870 0.050 0.000 1.099 96 L CA 0.011 54.761 54.840 -0.150 0.000 0.883 96 L CB -0.000 41.992 42.059 -0.112 0.000 1.136 96 L HN 0.295 nan 8.230 nan 0.000 0.492 97 H N -0.784 118.384 119.070 0.163 0.000 2.770 97 H HA -0.105 4.430 4.556 -0.035 0.000 0.309 97 H C -0.068 175.401 175.328 0.234 0.000 1.206 97 H CA 0.116 56.298 56.048 0.224 0.000 1.147 97 H CB -2.166 27.709 29.762 0.189 0.000 1.422 97 H HN 0.052 nan 8.280 nan 0.000 0.420 98 V N 1.616 121.631 119.914 0.167 0.000 2.470 98 V HA -0.013 4.088 4.120 -0.032 0.000 0.276 98 V C 1.292 177.295 176.094 -0.152 0.000 1.040 98 V CA -0.132 62.099 62.300 -0.115 0.000 1.008 98 V CB 1.485 33.135 31.823 -0.288 0.000 0.990 98 V HN 0.363 nan 8.190 nan 0.000 0.477 99 D N 7.052 127.346 120.400 -0.177 0.000 2.455 99 D HA 0.050 4.671 4.640 -0.032 0.000 0.241 99 D C -1.625 174.351 176.300 -0.539 0.000 1.138 99 D CA -1.240 52.576 54.000 -0.307 0.000 0.877 99 D CB 1.965 42.647 40.800 -0.196 0.000 1.187 99 D HN 0.255 nan 8.370 nan 0.000 0.451 100 P HA -0.127 nan 4.420 nan 0.000 0.223 100 P C 0.762 177.898 177.300 -0.273 0.000 1.144 100 P CA 0.973 63.825 63.100 -0.413 0.000 0.783 100 P CB 0.191 31.825 31.700 -0.110 0.000 0.771 101 E N -0.525 119.533 120.200 -0.236 0.000 2.442 101 E HA -0.058 4.273 4.350 -0.032 0.000 0.195 101 E C 1.340 177.884 176.600 -0.094 0.000 1.030 101 E CA 0.587 56.921 56.400 -0.109 0.000 0.869 101 E CB -0.622 29.023 29.700 -0.091 0.000 0.857 101 E HN 0.158 nan 8.360 nan 0.000 0.505 102 N N -0.426 118.164 118.700 -0.183 0.000 2.331 102 N HA -0.055 4.666 4.740 -0.032 0.000 0.180 102 N C 0.614 176.130 175.510 0.009 0.000 1.019 102 N CA 0.829 53.825 53.050 -0.091 0.000 0.881 102 N CB -0.062 38.359 38.487 -0.110 0.000 0.972 102 N HN 0.143 nan 8.380 nan 0.000 0.435 103 F N 0.816 120.762 119.950 -0.006 0.000 2.293 103 F HA 0.045 4.558 4.527 -0.023 0.000 0.300 103 F C 2.090 177.896 175.800 0.010 0.000 1.086 103 F CA 0.688 58.671 58.000 -0.027 0.000 1.375 103 F CB -0.323 38.638 39.000 -0.065 0.000 1.045 103 F HN -0.061 nan 8.300 nan 0.000 0.516 104 R N -0.282 120.321 120.500 0.172 0.000 2.127 104 R HA 0.048 4.369 4.340 -0.032 0.000 0.217 104 R C 2.219 178.572 176.300 0.087 0.000 1.074 104 R CA 0.477 56.651 56.100 0.123 0.000 0.991 104 R CB -0.348 30.001 30.300 0.081 0.000 0.895 104 R HN 0.240 nan 8.270 nan 0.000 0.450 105 L N 0.000 121.236 121.223 0.021 0.000 2.017 105 L HA -0.171 4.150 4.340 -0.032 0.000 0.208 105 L C 2.109 179.029 176.870 0.084 0.000 1.073 105 L CA 0.800 55.599 54.840 -0.067 0.000 0.745 105 L CB -0.481 41.367 42.059 -0.351 0.000 0.894 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N 0.462 121.764 121.223 0.131 0.000 2.046 106 L HA -0.082 4.239 4.340 -0.032 0.000 0.208 106 L C 2.314 179.300 176.870 0.194 0.000 1.077 106 L CA 2.133 57.082 54.840 0.181 0.000 0.747 106 L CB -1.124 41.066 42.059 0.220 0.000 0.896 106 L HN 0.138 nan 8.230 nan 0.000 0.432 107 G N -1.347 107.592 108.800 0.231 0.000 2.448 107 G HA2 -0.239 3.702 3.960 -0.032 0.000 0.218 107 G HA3 -0.239 3.702 3.960 -0.032 0.000 0.218 107 G C 1.459 176.443 174.900 0.140 0.000 1.135 107 G CA 0.709 45.956 45.100 0.244 0.000 0.784 107 G HN 0.541 nan 8.290 nan 0.000 0.543 108 N N -0.077 118.706 118.700 0.140 0.000 2.171 108 N HA -0.105 4.615 4.740 -0.032 0.000 0.184 108 N C 2.418 177.992 175.510 0.107 0.000 1.021 108 N CA 1.232 54.358 53.050 0.127 0.000 0.854 108 N CB -0.037 38.528 38.487 0.129 0.000 0.994 108 N HN 0.244 nan 8.380 nan 0.000 0.426 109 V N 0.579 120.566 119.914 0.121 0.000 2.667 109 V HA -0.050 4.050 4.120 -0.032 0.000 0.252 109 V C 1.814 177.911 176.094 0.006 0.000 1.065 109 V CA 1.030 63.377 62.300 0.079 0.000 1.083 109 V CB -0.520 31.365 31.823 0.104 0.000 0.692 109 V HN 0.306 nan 8.190 nan 0.000 0.468 110 L N -0.203 121.014 121.223 -0.009 0.000 2.083 110 L HA -0.093 4.228 4.340 -0.032 0.000 0.209 110 L C 2.547 179.343 176.870 -0.124 0.000 1.083 110 L CA 2.110 56.888 54.840 -0.103 0.000 0.752 110 L CB -0.165 41.767 42.059 -0.212 0.000 0.899 110 L HN 0.338 nan 8.230 nan 0.000 0.433 111 V N -0.872 119.007 119.914 -0.059 0.000 2.515 111 V HA -0.290 3.811 4.120 -0.032 0.000 0.250 111 V C 2.554 178.563 176.094 -0.143 0.000 1.058 111 V CA 1.580 63.849 62.300 -0.052 0.000 1.064 111 V CB -0.349 31.555 31.823 0.135 0.000 0.675 111 V HN 0.589 nan 8.190 nan 0.000 0.461 112 C N -0.858 118.404 119.300 -0.063 0.000 2.432 112 C HA -0.047 4.394 4.460 -0.032 0.000 0.280 112 C C 2.640 177.573 174.990 -0.094 0.000 1.353 112 C CA 0.522 59.498 59.018 -0.069 0.000 1.766 112 C CB -0.716 27.005 27.740 -0.032 0.000 1.924 112 C HN 0.438 nan 8.230 nan 0.000 0.509 113 V N 0.520 120.377 119.914 -0.095 0.000 2.788 113 V HA -0.064 4.037 4.120 -0.032 0.000 0.251 113 V C 2.220 178.270 176.094 -0.073 0.000 1.068 113 V CA 1.294 63.579 62.300 -0.024 0.000 1.090 113 V CB -0.410 31.382 31.823 -0.052 0.000 0.710 113 V HN 0.543 nan 8.190 nan 0.000 0.467 114 L N 0.153 121.228 121.223 -0.246 0.000 2.093 114 L HA -0.081 4.239 4.340 -0.032 0.000 0.208 114 L C 2.683 179.252 176.870 -0.501 0.000 1.085 114 L CA 1.445 56.105 54.840 -0.301 0.000 0.755 114 L CB -0.650 41.138 42.059 -0.451 0.000 0.904 114 L HN 0.360 nan 8.230 nan 0.000 0.435 115 A N -1.103 121.241 122.820 -0.793 0.000 1.897 115 A HA -0.251 4.050 4.320 -0.032 0.000 0.215 115 A C 2.253 179.756 177.584 -0.134 0.000 1.181 115 A CA 1.342 53.017 52.037 -0.605 0.000 0.620 115 A CB -0.878 17.901 19.000 -0.369 0.000 0.821 115 A HN 0.494 nan 8.150 nan 0.000 0.443 116 H N -1.695 117.269 119.070 -0.175 0.000 2.421 116 H HA -0.138 4.399 4.556 -0.031 0.000 0.298 116 H C 1.793 177.000 175.328 -0.202 0.000 1.087 116 H CA 1.652 57.617 56.048 -0.139 0.000 1.330 116 H CB -0.079 29.616 29.762 -0.111 0.000 1.388 116 H HN 0.661 nan 8.280 nan 0.000 0.526 117 H N -1.332 117.521 119.070 -0.363 0.000 2.465 117 H HA -0.030 4.506 4.556 -0.033 0.000 0.289 117 H C 1.083 176.040 175.328 -0.619 0.000 1.022 117 H CA 0.795 56.473 56.048 -0.618 0.000 1.340 117 H CB 0.234 29.515 29.762 -0.802 0.000 1.437 117 H HN 0.360 nan 8.280 nan 0.000 0.539 118 F N -0.067 119.875 119.950 -0.014 0.000 2.704 118 F HA 0.199 4.706 4.527 -0.034 0.000 0.304 118 F C 1.891 177.719 175.800 0.046 0.000 1.094 118 F CA 0.275 58.296 58.000 0.035 0.000 1.275 118 F CB 0.621 39.684 39.000 0.105 0.000 1.073 118 F HN 0.180 nan 8.300 nan 0.000 0.586 119 G N 1.537 110.413 108.800 0.127 0.000 2.660 119 G HA2 -0.419 3.522 3.960 -0.032 0.000 0.321 119 G HA3 -0.419 3.522 3.960 -0.032 0.000 0.321 119 G C 1.347 176.353 174.900 0.178 0.000 1.246 119 G CA 0.782 45.942 45.100 0.100 0.000 1.000 119 G HN 0.296 nan 8.290 nan 0.000 0.550 120 K N 0.914 121.394 120.400 0.134 0.000 2.280 120 K HA -0.031 4.270 4.320 -0.032 0.000 0.202 120 K C 1.995 178.685 176.600 0.150 0.000 1.047 120 K CA 1.282 57.645 56.287 0.126 0.000 0.942 120 K CB -0.077 32.472 32.500 0.082 0.000 0.739 120 K HN 0.415 nan 8.250 nan 0.000 0.457 121 E N 0.094 120.404 120.200 0.183 0.000 2.511 121 E HA -0.052 4.279 4.350 -0.032 0.000 0.196 121 E C -0.099 176.631 176.600 0.217 0.000 1.066 121 E CA 0.234 56.733 56.400 0.165 0.000 0.871 121 E CB -0.102 29.686 29.700 0.147 0.000 0.863 121 E HN 0.147 nan 8.360 nan 0.000 0.520 122 F N 2.643 122.661 119.950 0.114 0.000 2.606 122 F HA 0.052 4.558 4.527 -0.035 0.000 0.347 122 F C 0.599 176.454 175.800 0.091 0.000 1.207 122 F CA -0.523 57.545 58.000 0.114 0.000 1.306 122 F CB -0.208 38.883 39.000 0.152 0.000 1.657 122 F HN -0.270 nan 8.300 nan 0.000 0.606 123 T N 1.496 116.049 114.554 -0.002 0.000 2.898 123 T HA 0.160 4.491 4.350 -0.032 0.000 0.301 123 T C -1.309 173.324 174.700 -0.111 0.000 1.049 123 T CA -1.513 60.576 62.100 -0.019 0.000 1.095 123 T CB 1.213 70.070 68.868 -0.017 0.000 0.976 123 T HN 0.212 nan 8.240 nan 0.000 0.539 124 P HA -0.134 nan 4.420 nan 0.000 0.217 124 P C -1.216 176.032 177.300 -0.087 0.000 1.158 124 P CA 1.911 64.981 63.100 -0.050 0.000 0.887 124 P CB -1.455 30.245 31.700 -0.000 0.000 0.792 125 P HA -0.002 nan 4.420 nan 0.000 0.229 125 P C 1.624 178.847 177.300 -0.129 0.000 1.160 125 P CA 0.768 63.819 63.100 -0.082 0.000 0.777 125 P CB -0.298 31.366 31.700 -0.061 0.000 0.814 126 V N 0.088 119.889 119.914 -0.188 0.000 3.235 126 V HA -0.063 4.038 4.120 -0.032 0.000 0.259 126 V C 2.771 178.628 176.094 -0.396 0.000 1.133 126 V CA 1.102 63.253 62.300 -0.248 0.000 1.128 126 V CB -0.860 30.828 31.823 -0.225 0.000 0.757 126 V HN 0.150 nan 8.190 nan 0.000 0.469 127 Q N 0.651 120.168 119.800 -0.471 0.000 2.123 127 Q HA -0.051 4.270 4.340 -0.032 0.000 0.196 127 Q C 2.245 178.214 176.000 -0.051 0.000 0.958 127 Q CA 1.343 56.908 55.803 -0.397 0.000 0.841 127 Q CB -0.138 28.462 28.738 -0.230 0.000 0.915 127 Q HN 0.559 nan 8.270 nan 0.000 0.455 128 A N 0.738 123.519 122.820 -0.065 0.000 2.024 128 A HA -0.092 4.209 4.320 -0.032 0.000 0.220 128 A C 2.140 179.715 177.584 -0.015 0.000 1.164 128 A CA 1.589 53.618 52.037 -0.013 0.000 0.643 128 A CB -0.635 18.350 19.000 -0.025 0.000 0.806 128 A HN 0.533 nan 8.150 nan 0.000 0.451 129 A N -2.108 120.670 122.820 -0.070 0.000 1.975 129 A HA 0.113 4.413 4.320 -0.032 0.000 0.215 129 A C 1.962 179.475 177.584 -0.118 0.000 1.170 129 A CA 1.036 52.998 52.037 -0.126 0.000 0.656 129 A CB -0.538 18.326 19.000 -0.227 0.000 0.821 129 A HN 0.510 nan 8.150 nan 0.000 0.449 130 Y N 0.406 120.698 120.300 -0.012 0.000 2.395 130 Y HA -0.089 4.440 4.550 -0.034 0.000 0.293 130 Y C 2.495 178.446 175.900 0.085 0.000 1.123 130 Y CA 1.316 59.448 58.100 0.054 0.000 1.227 130 Y CB 0.106 38.651 38.460 0.141 0.000 1.012 130 Y HN 0.317 nan 8.280 nan 0.000 0.552 131 Q N 0.240 120.169 119.800 0.214 0.000 2.297 131 Q HA -0.120 4.201 4.340 -0.032 0.000 0.204 131 Q C 1.716 177.792 176.000 0.127 0.000 0.962 131 Q CA 1.012 56.917 55.803 0.169 0.000 0.879 131 Q CB -0.114 28.703 28.738 0.131 0.000 0.947 131 Q HN 0.505 nan 8.270 nan 0.000 0.462 132 K N -0.076 120.377 120.400 0.089 0.000 2.116 132 K HA 0.007 4.307 4.320 -0.032 0.000 0.203 132 K C 2.155 178.799 176.600 0.075 0.000 1.052 132 K CA 0.652 56.977 56.287 0.063 0.000 0.952 132 K CB 0.207 32.722 32.500 0.025 0.000 0.729 132 K HN -0.044 nan 8.250 nan 0.000 0.446 133 V N 1.054 121.016 119.914 0.080 0.000 2.307 133 V HA -0.193 3.908 4.120 -0.032 0.000 0.245 133 V C 2.236 178.445 176.094 0.191 0.000 1.045 133 V CA 1.362 63.722 62.300 0.100 0.000 1.024 133 V CB -0.167 31.698 31.823 0.070 0.000 0.651 133 V HN 0.053 nan 8.190 nan 0.000 0.449 134 V N 0.303 120.372 119.914 0.258 0.000 2.343 134 V HA -0.229 3.872 4.120 -0.032 0.000 0.247 134 V C 2.669 178.880 176.094 0.196 0.000 1.051 134 V CA 1.990 64.480 62.300 0.317 0.000 1.036 134 V CB -0.951 31.055 31.823 0.305 0.000 0.654 134 V HN 0.558 nan 8.190 nan 0.000 0.451 135 A N 0.214 123.124 122.820 0.150 0.000 1.969 135 A HA -0.031 4.270 4.320 -0.032 0.000 0.218 135 A C 2.357 179.995 177.584 0.090 0.000 1.169 135 A CA 1.731 53.836 52.037 0.113 0.000 0.635 135 A CB -0.946 18.112 19.000 0.096 0.000 0.810 135 A HN 0.526 nan 8.150 nan 0.000 0.445 136 G N -0.639 108.214 108.800 0.089 0.000 2.394 136 G HA2 -0.059 3.882 3.960 -0.032 0.000 0.215 136 G HA3 -0.059 3.882 3.960 -0.032 0.000 0.215 136 G C 1.462 176.400 174.900 0.065 0.000 1.165 136 G CA 1.096 46.238 45.100 0.071 0.000 0.784 136 G HN 0.284 nan 8.290 nan 0.000 0.535 137 V N 1.433 121.386 119.914 0.065 0.000 2.490 137 V HA -0.085 4.016 4.120 -0.032 0.000 0.250 137 V C 3.194 179.151 176.094 -0.228 0.000 1.061 137 V CA 1.903 64.185 62.300 -0.030 0.000 1.064 137 V CB -0.468 31.260 31.823 -0.157 0.000 0.670 137 V HN 0.460 nan 8.190 nan 0.000 0.461 138 A N -0.248 122.519 122.820 -0.089 0.000 2.067 138 A HA -0.082 4.219 4.320 -0.032 0.000 0.217 138 A C 1.970 179.563 177.584 0.016 0.000 1.156 138 A CA 1.076 53.077 52.037 -0.059 0.000 0.683 138 A CB -0.397 18.657 19.000 0.091 0.000 0.808 138 A HN 0.564 nan 8.150 nan 0.000 0.455 139 N N 0.242 118.966 118.700 0.040 0.000 2.457 139 N HA 0.028 4.749 4.740 -0.032 0.000 0.180 139 N C 1.683 177.231 175.510 0.065 0.000 1.050 139 N CA 1.107 54.211 53.050 0.091 0.000 0.906 139 N CB -0.078 38.466 38.487 0.095 0.000 0.968 139 N HN 0.485 nan 8.380 nan 0.000 0.445 140 A N 0.714 123.532 122.820 -0.004 0.000 1.911 140 A HA 0.108 4.409 4.320 -0.032 0.000 0.212 140 A C 2.199 179.738 177.584 -0.075 0.000 1.189 140 A CA 0.383 52.431 52.037 0.019 0.000 0.639 140 A CB -0.438 18.687 19.000 0.209 0.000 0.839 140 A HN 0.127 nan 8.150 nan 0.000 0.449 141 L N -0.562 120.450 121.223 -0.352 0.000 2.201 141 L HA -0.087 4.234 4.340 -0.032 0.000 0.212 141 L C 2.544 179.288 176.870 -0.211 0.000 1.105 141 L CA 1.030 55.538 54.840 -0.554 0.000 0.775 141 L CB -0.240 41.036 42.059 -1.306 0.000 0.913 141 L HN 0.386 nan 8.230 nan 0.000 0.440 142 A N -1.811 121.014 122.820 0.009 0.000 2.275 142 A HA -0.076 4.225 4.320 -0.032 0.000 0.212 142 A C 1.800 179.428 177.584 0.074 0.000 1.201 142 A CA 0.079 52.297 52.037 0.302 0.000 0.843 142 A CB -0.729 18.530 19.000 0.432 0.000 0.873 142 A HN 0.404 nan 8.150 nan 0.000 0.492 143 H N -0.251 118.714 119.070 -0.175 0.000 2.541 143 H HA 0.010 4.546 4.556 -0.034 0.000 0.289 143 H C 1.201 176.210 175.328 -0.531 0.000 1.054 143 H CA 1.498 57.296 56.048 -0.417 0.000 1.250 143 H CB 0.156 29.806 29.762 -0.186 0.000 1.369 143 H HN 0.197 nan 8.280 nan 0.000 0.578 144 K N -0.387 119.768 120.400 -0.408 0.000 2.498 144 K HA 0.088 4.388 4.320 -0.032 0.000 0.207 144 K C -0.439 175.920 176.600 -0.403 0.000 1.033 144 K CA -0.112 55.933 56.287 -0.404 0.000 1.138 144 K CB -0.380 31.953 32.500 -0.278 0.000 0.860 144 K HN 0.297 nan 8.250 nan 0.000 0.490 145 Y N -0.179 120.042 120.300 -0.131 0.000 2.532 145 Y HA 0.174 4.716 4.550 -0.014 0.000 0.283 145 Y C 0.056 176.138 175.900 0.302 0.000 1.181 145 Y CA -0.275 57.896 58.100 0.119 0.000 1.256 145 Y CB 0.118 38.689 38.460 0.185 0.000 1.112 145 Y HN 0.050 nan 8.280 nan 0.000 0.521 146 H N 0.000 119.072 119.070 0.004 0.000 2.539 146 H HA 0.000 4.535 4.556 -0.036 0.000 0.296 146 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 146 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496