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 1y31_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVAPWTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 H N 2.640 121.686 119.070 -0.041 0.000 2.557 2 H HA 0.415 4.969 4.556 -0.003 0.000 0.236 2 H C -1.133 174.167 175.328 -0.047 0.000 1.676 2 H CA -0.384 55.641 56.048 -0.038 0.000 1.197 2 H CB 0.506 30.251 29.762 -0.028 0.000 1.604 2 H HN 0.440 nan 8.280 nan 0.000 0.509 3 L N 3.175 124.256 121.223 -0.238 0.000 2.283 3 L HA 0.064 4.403 4.340 -0.003 0.000 0.287 3 L C 0.983 177.656 176.870 -0.330 0.000 1.073 3 L CA -0.107 54.581 54.840 -0.253 0.000 0.822 3 L CB 1.269 43.221 42.059 -0.177 0.000 1.186 3 L HN 0.431 nan 8.230 nan 0.000 0.436 4 T N 1.724 116.062 114.554 -0.359 0.000 2.898 4 T HA 0.226 4.574 4.350 -0.003 0.000 0.301 4 T C -1.712 172.884 174.700 -0.173 0.000 1.049 4 T CA -1.362 60.570 62.100 -0.279 0.000 1.095 4 T CB 0.947 69.680 68.868 -0.225 0.000 0.976 4 T HN 0.388 nan 8.240 nan 0.000 0.539 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 1.668 178.915 177.300 -0.090 0.000 1.157 5 P CA 1.288 64.330 63.100 -0.098 0.000 0.880 5 P CB 0.013 31.669 31.700 -0.072 0.000 0.791 6 E N 0.238 120.388 120.200 -0.082 0.000 2.204 6 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 6 E C 1.709 178.259 176.600 -0.083 0.000 0.990 6 E CA 1.247 57.606 56.400 -0.069 0.000 0.821 6 E CB -0.982 28.685 29.700 -0.056 0.000 0.750 6 E HN 0.434 nan 8.360 nan 0.000 0.477 7 E N 0.958 121.093 120.200 -0.109 0.000 2.112 7 E HA -0.092 4.256 4.350 -0.003 0.000 0.190 7 E C 2.075 178.586 176.600 -0.148 0.000 0.979 7 E CA 0.815 57.139 56.400 -0.127 0.000 0.814 7 E CB 0.011 29.624 29.700 -0.145 0.000 0.762 7 E HN 0.189 nan 8.360 nan 0.000 0.460 8 K N 0.945 121.260 120.400 -0.143 0.000 2.155 8 K HA -0.097 4.221 4.320 -0.003 0.000 0.203 8 K C 2.234 178.766 176.600 -0.113 0.000 1.052 8 K CA 1.362 57.562 56.287 -0.146 0.000 0.948 8 K CB 0.004 32.423 32.500 -0.136 0.000 0.728 8 K HN 0.019 nan 8.250 nan 0.000 0.448 9 S N 0.038 115.687 115.700 -0.086 0.000 2.387 9 S HA -0.035 4.433 4.470 -0.003 0.000 0.226 9 S C 2.153 176.730 174.600 -0.040 0.000 1.026 9 S CA 0.792 58.960 58.200 -0.054 0.000 0.972 9 S CB -0.232 62.942 63.200 -0.043 0.000 0.814 9 S HN 0.384 nan 8.310 nan 0.000 0.477 10 A N 1.079 123.866 122.820 -0.055 0.000 1.930 10 A HA 0.107 4.425 4.320 -0.003 0.000 0.217 10 A C 2.404 179.975 177.584 -0.021 0.000 1.175 10 A CA 1.551 53.567 52.037 -0.035 0.000 0.627 10 A CB -1.049 17.919 19.000 -0.055 0.000 0.815 10 A HN 0.470 nan 8.150 nan 0.000 0.443 11 V N -0.933 118.903 119.914 -0.129 0.000 2.307 11 V HA -0.193 3.925 4.120 -0.003 0.000 0.245 11 V C 2.763 178.873 176.094 0.027 0.000 1.045 11 V CA 2.486 64.622 62.300 -0.273 0.000 1.024 11 V CB -0.864 30.663 31.823 -0.493 0.000 0.651 11 V HN 0.584 nan 8.190 nan 0.000 0.449 12 T N -0.226 114.332 114.554 0.006 0.000 2.746 12 T HA -0.133 4.216 4.350 -0.003 0.000 0.267 12 T C 1.955 176.732 174.700 0.128 0.000 1.039 12 T CA 1.588 63.733 62.100 0.076 0.000 1.142 12 T CB -0.270 68.594 68.868 -0.007 0.000 0.866 12 T HN 0.556 nan 8.240 nan 0.000 0.444 13 A N 0.759 123.629 122.820 0.085 0.000 1.873 13 A HA 0.026 4.344 4.320 -0.003 0.000 0.215 13 A C 2.211 179.846 177.584 0.086 0.000 1.186 13 A CA 1.286 53.366 52.037 0.072 0.000 0.616 13 A CB -0.832 18.192 19.000 0.039 0.000 0.823 13 A HN 0.453 nan 8.150 nan 0.000 0.442 14 L N -1.503 119.781 121.223 0.102 0.000 2.093 14 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 14 L C 2.280 179.206 176.870 0.093 0.000 1.085 14 L CA 1.364 56.197 54.840 -0.011 0.000 0.755 14 L CB -0.343 41.704 42.059 -0.021 0.000 0.904 14 L HN 0.689 nan 8.230 nan 0.000 0.435 15 W N 0.248 121.619 121.300 0.117 0.000 2.468 15 W HA -0.127 4.531 4.660 -0.003 0.000 0.262 15 W C 1.831 178.420 176.519 0.117 0.000 1.241 15 W CA 1.037 58.478 57.345 0.160 0.000 1.232 15 W CB -0.199 29.387 29.460 0.210 0.000 1.124 15 W HN 0.386 nan 8.180 nan 0.000 0.597 16 G N 0.754 109.653 108.800 0.165 0.000 2.422 16 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 16 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 16 G C 1.399 176.322 174.900 0.038 0.000 1.140 16 G CA 0.712 45.866 45.100 0.092 0.000 0.775 16 G HN 0.306 nan 8.290 nan 0.000 0.545 17 K N 0.019 120.456 120.400 0.061 0.000 2.404 17 K HA 0.291 4.609 4.320 -0.003 0.000 0.194 17 K C 0.042 176.728 176.600 0.142 0.000 1.023 17 K CA -0.292 56.083 56.287 0.146 0.000 1.094 17 K CB 0.959 33.652 32.500 0.322 0.000 0.841 17 K HN 0.115 nan 8.250 nan 0.000 0.523 18 V N 2.805 122.686 119.914 -0.055 0.000 2.649 18 V HA 0.015 4.133 4.120 -0.003 0.000 0.292 18 V C 0.138 176.093 176.094 -0.232 0.000 1.055 18 V CA -0.780 61.384 62.300 -0.227 0.000 1.023 18 V CB 1.051 32.407 31.823 -0.779 0.000 0.992 18 V HN 0.260 nan 8.190 nan 0.000 0.480 19 N N 3.975 122.572 118.700 -0.172 0.000 2.645 19 N HA 0.071 4.809 4.740 -0.003 0.000 0.233 19 N C 0.804 176.234 175.510 -0.132 0.000 1.058 19 N CA 0.070 53.050 53.050 -0.116 0.000 0.942 19 N CB 1.215 39.659 38.487 -0.071 0.000 1.210 19 N HN 0.533 nan 8.380 nan 0.000 0.512 20 V N 2.402 122.240 119.914 -0.125 0.000 2.380 20 V HA -0.238 3.881 4.120 -0.003 0.000 0.251 20 V C 1.288 177.366 176.094 -0.027 0.000 1.063 20 V CA 2.036 64.298 62.300 -0.063 0.000 1.055 20 V CB -0.276 31.582 31.823 0.058 0.000 0.657 20 V HN 0.470 nan 8.190 nan 0.000 0.455 21 D N 0.080 120.467 120.400 -0.021 0.000 2.103 21 D HA -0.243 4.395 4.640 -0.003 0.000 0.190 21 D C 2.061 178.346 176.300 -0.025 0.000 0.997 21 D CA 2.238 56.230 54.000 -0.014 0.000 0.833 21 D CB -0.277 40.516 40.800 -0.013 0.000 0.961 21 D HN 0.773 nan 8.370 nan 0.000 0.447 22 E N 0.333 120.513 120.200 -0.033 0.000 2.012 22 E HA -0.149 4.199 4.350 -0.003 0.000 0.197 22 E C 2.286 178.861 176.600 -0.043 0.000 1.007 22 E CA 0.956 57.342 56.400 -0.022 0.000 0.816 22 E CB 0.058 29.754 29.700 -0.006 0.000 0.762 22 E HN -0.043 nan 8.360 nan 0.000 0.451 23 V N 0.635 120.485 119.914 -0.107 0.000 2.392 23 V HA -0.241 3.877 4.120 -0.003 0.000 0.249 23 V C 2.316 178.337 176.094 -0.122 0.000 1.059 23 V CA 1.942 64.126 62.300 -0.194 0.000 1.051 23 V CB -1.003 30.639 31.823 -0.302 0.000 0.658 23 V HN 0.537 nan 8.190 nan 0.000 0.455 24 G N 0.009 108.766 108.800 -0.072 0.000 2.446 24 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.217 24 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.217 24 G C 1.624 176.499 174.900 -0.041 0.000 1.168 24 G CA 1.000 46.074 45.100 -0.043 0.000 0.771 24 G HN 0.588 nan 8.290 nan 0.000 0.551 25 G N 0.055 108.835 108.800 -0.034 0.000 2.402 25 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.216 25 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.216 25 G C 1.640 176.523 174.900 -0.029 0.000 1.162 25 G CA 0.990 46.075 45.100 -0.025 0.000 0.777 25 G HN 0.424 nan 8.290 nan 0.000 0.539 26 E N 0.495 120.676 120.200 -0.032 0.000 2.072 26 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 26 E C 2.968 179.536 176.600 -0.052 0.000 0.985 26 E CA 0.881 57.265 56.400 -0.027 0.000 0.801 26 E CB -0.152 29.548 29.700 -0.000 0.000 0.750 26 E HN 0.352 nan 8.360 nan 0.000 0.452 27 A N 1.187 123.962 122.820 -0.075 0.000 1.855 27 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 27 A C 2.194 179.743 177.584 -0.058 0.000 1.191 27 A CA 1.086 53.075 52.037 -0.082 0.000 0.613 27 A CB -0.657 18.279 19.000 -0.107 0.000 0.829 27 A HN 0.222 nan 8.150 nan 0.000 0.442 28 L N -0.026 121.170 121.223 -0.044 0.000 1.994 28 L HA -0.016 4.322 4.340 -0.003 0.000 0.208 28 L C 2.522 179.361 176.870 -0.051 0.000 1.071 28 L CA 2.352 57.172 54.840 -0.032 0.000 0.745 28 L CB -1.063 40.990 42.059 -0.010 0.000 0.892 28 L HN 0.337 nan 8.230 nan 0.000 0.431 29 G N -0.961 107.812 108.800 -0.045 0.000 2.459 29 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 29 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 29 G C 1.755 176.625 174.900 -0.051 0.000 1.183 29 G CA 0.900 45.974 45.100 -0.044 0.000 0.776 29 G HN 0.364 nan 8.290 nan 0.000 0.552 30 R N -0.523 119.944 120.500 -0.055 0.000 2.117 30 R HA -0.073 4.265 4.340 -0.003 0.000 0.243 30 R C 2.534 178.787 176.300 -0.078 0.000 1.143 30 R CA 1.316 57.376 56.100 -0.066 0.000 0.968 30 R CB -0.500 29.757 30.300 -0.072 0.000 0.863 30 R HN 0.403 nan 8.270 nan 0.000 0.444 31 L N 1.094 122.272 121.223 -0.074 0.000 2.017 31 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 31 L C 1.901 178.699 176.870 -0.119 0.000 1.073 31 L CA 1.677 56.462 54.840 -0.092 0.000 0.745 31 L CB -0.283 41.745 42.059 -0.051 0.000 0.894 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 L N -1.619 119.556 121.223 -0.079 0.000 2.265 32 L HA -0.150 4.188 4.340 -0.003 0.000 0.215 32 L C 2.226 179.047 176.870 -0.082 0.000 1.117 32 L CA 0.613 55.414 54.840 -0.066 0.000 0.782 32 L CB -0.655 41.383 42.059 -0.036 0.000 0.914 32 L HN 0.184 nan 8.230 nan 0.000 0.441 33 V N -1.274 118.592 119.914 -0.081 0.000 2.426 33 V HA -0.099 4.019 4.120 -0.003 0.000 0.242 33 V C 2.265 178.304 176.094 -0.091 0.000 1.036 33 V CA 0.856 63.115 62.300 -0.068 0.000 1.044 33 V CB 0.369 32.162 31.823 -0.050 0.000 0.688 33 V HN 0.135 nan 8.190 nan 0.000 0.462 34 V N 0.098 119.942 119.914 -0.118 0.000 2.548 34 V HA 0.145 4.263 4.120 -0.003 0.000 0.249 34 V C 1.244 177.198 176.094 -0.233 0.000 1.055 34 V CA 1.406 63.631 62.300 -0.125 0.000 1.065 34 V CB -0.415 31.347 31.823 -0.101 0.000 0.681 34 V HN 0.489 nan 8.190 nan 0.000 0.462 35 A N 0.167 122.724 122.820 -0.438 0.000 3.159 35 A HA 0.559 4.878 4.320 -0.003 0.000 0.330 35 A C -1.533 175.544 177.584 -0.845 0.000 1.032 35 A CA -0.971 50.413 52.037 -1.090 0.000 0.841 35 A CB 0.386 18.612 19.000 -1.290 0.000 1.093 35 A HN 0.255 nan 8.150 nan 0.000 0.478 36 P HA -0.197 nan 4.420 nan 0.000 0.222 36 P C 1.199 178.481 177.300 -0.030 0.000 1.142 36 P CA 1.335 64.364 63.100 -0.117 0.000 0.788 36 P CB -0.274 31.431 31.700 0.008 0.000 0.767 37 W N 0.922 122.230 121.300 0.013 0.000 2.374 37 W HA -0.117 4.541 4.660 -0.004 0.000 0.288 37 W C 1.764 178.269 176.519 -0.023 0.000 1.218 37 W CA 1.619 58.953 57.345 -0.019 0.000 1.245 37 W CB -2.565 26.882 29.460 -0.022 0.000 1.126 37 W HN -0.041 nan 8.180 nan 0.000 0.545 38 T N -1.213 113.233 114.554 -0.180 0.000 3.025 38 T HA -0.193 4.155 4.350 -0.003 0.000 0.270 38 T C 1.490 176.283 174.700 0.155 0.000 1.126 38 T CA 1.547 63.668 62.100 0.035 0.000 1.105 38 T CB -0.573 68.281 68.868 -0.022 0.000 0.884 38 T HN 0.499 nan 8.240 nan 0.000 0.522 39 Q N 0.899 120.744 119.800 0.074 0.000 2.437 39 Q HA -0.039 4.299 4.340 -0.003 0.000 0.210 39 Q C 2.493 178.463 176.000 -0.051 0.000 0.972 39 Q CA 0.800 56.680 55.803 0.129 0.000 0.903 39 Q CB -0.233 28.546 28.738 0.068 0.000 0.967 39 Q HN 0.778 nan 8.270 nan 0.000 0.486 40 R N -0.258 120.091 120.500 -0.251 0.000 2.159 40 R HA -0.145 4.193 4.340 -0.003 0.000 0.237 40 R C 1.055 176.940 176.300 -0.692 0.000 1.131 40 R CA 1.440 57.245 56.100 -0.491 0.000 0.982 40 R CB -0.490 29.410 30.300 -0.666 0.000 0.868 40 R HN 0.213 nan 8.270 nan 0.000 0.453 41 F N -0.114 119.532 119.950 -0.507 0.000 2.789 41 F HA 0.228 4.755 4.527 -0.001 0.000 0.300 41 F C 0.501 175.643 175.800 -1.096 0.000 1.132 41 F CA 0.063 57.539 58.000 -0.872 0.000 1.404 41 F CB 0.350 38.609 39.000 -1.236 0.000 1.114 41 F HN -0.120 nan 8.300 nan 0.000 0.584 42 F N 0.267 120.074 119.950 -0.239 0.000 2.879 42 F HA 0.187 4.712 4.527 -0.004 0.000 0.354 42 F C 1.377 177.025 175.800 -0.254 0.000 1.291 42 F CA -0.571 57.114 58.000 -0.525 0.000 1.238 42 F CB -0.362 38.127 39.000 -0.851 0.000 1.005 42 F HN 0.038 nan 8.300 nan 0.000 0.508 43 E N -0.552 119.626 120.200 -0.038 0.000 2.511 43 E HA -0.098 4.250 4.350 -0.003 0.000 0.196 43 E C 1.391 178.045 176.600 0.091 0.000 1.066 43 E CA 1.031 57.447 56.400 0.027 0.000 0.871 43 E CB -0.075 29.618 29.700 -0.011 0.000 0.863 43 E HN 0.407 nan 8.360 nan 0.000 0.520 44 S N -0.497 115.289 115.700 0.142 0.000 2.556 44 S HA 0.153 4.621 4.470 -0.003 0.000 0.216 44 S C 1.227 176.042 174.600 0.359 0.000 0.970 44 S CA -0.593 57.731 58.200 0.206 0.000 0.912 44 S CB -0.629 62.679 63.200 0.181 0.000 0.790 44 S HN 0.322 nan 8.310 nan 0.000 0.504 45 F N 2.204 122.206 119.950 0.086 0.000 2.743 45 F HA 0.310 4.836 4.527 -0.003 0.000 0.297 45 F C 1.985 177.809 175.800 0.040 0.000 1.131 45 F CA 0.079 58.117 58.000 0.065 0.000 1.426 45 F CB 0.149 39.189 39.000 0.067 0.000 1.116 45 F HN 0.571 nan 8.300 nan 0.000 0.583 46 G N 0.803 109.734 108.800 0.219 0.000 2.503 46 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.235 46 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.235 46 G C -0.875 174.089 174.900 0.106 0.000 1.179 46 G CA -0.247 44.927 45.100 0.123 0.000 0.944 46 G HN 0.187 nan 8.290 nan 0.000 0.580 47 D N 1.348 121.793 120.400 0.075 0.000 2.342 47 D HA 0.465 5.103 4.640 -0.003 0.000 0.260 47 D C 1.256 177.592 176.300 0.060 0.000 1.278 47 D CA 0.202 54.236 54.000 0.056 0.000 0.910 47 D CB 0.001 40.823 40.800 0.037 0.000 1.079 47 D HN 0.466 nan 8.370 nan 0.000 0.496 48 L N 2.852 124.110 121.223 0.059 0.000 3.122 48 L HA 0.093 4.431 4.340 -0.003 0.000 0.274 48 L C 2.019 178.909 176.870 0.033 0.000 1.222 48 L CA -0.167 54.703 54.840 0.051 0.000 1.028 48 L CB 0.114 42.213 42.059 0.067 0.000 1.386 48 L HN 0.359 nan 8.230 nan 0.000 0.578 49 S N -0.774 114.944 115.700 0.029 0.000 2.400 49 S HA -0.101 4.367 4.470 -0.003 0.000 0.232 49 S C 1.089 175.699 174.600 0.015 0.000 1.025 49 S CA 1.278 59.491 58.200 0.021 0.000 0.993 49 S CB -0.541 62.670 63.200 0.019 0.000 0.808 49 S HN 0.544 nan 8.310 nan 0.000 0.478 50 T N -3.658 110.903 114.554 0.012 0.000 2.838 50 T HA 0.605 4.953 4.350 -0.003 0.000 0.292 50 T C -2.764 171.937 174.700 0.002 0.000 1.113 50 T CA -1.729 60.375 62.100 0.006 0.000 1.008 50 T CB 1.391 70.262 68.868 0.005 0.000 1.259 50 T HN -0.172 nan 8.240 nan 0.000 0.520 51 P HA -0.040 nan 4.420 nan 0.000 0.215 51 P C 1.029 178.323 177.300 -0.009 0.000 1.153 51 P CA 1.102 64.196 63.100 -0.011 0.000 0.853 51 P CB 0.005 31.696 31.700 -0.015 0.000 0.788 52 D N -0.511 119.885 120.400 -0.006 0.000 2.117 52 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 52 D C 1.989 178.287 176.300 -0.003 0.000 0.982 52 D CA 1.495 55.492 54.000 -0.006 0.000 0.828 52 D CB -0.539 40.258 40.800 -0.006 0.000 0.967 52 D HN 0.075 nan 8.370 nan 0.000 0.464 53 A N 0.860 123.681 122.820 0.002 0.000 1.972 53 A HA -0.118 4.200 4.320 -0.003 0.000 0.219 53 A C 2.516 180.108 177.584 0.012 0.000 1.169 53 A CA 1.082 53.124 52.037 0.009 0.000 0.635 53 A CB -0.504 18.505 19.000 0.015 0.000 0.810 53 A HN 0.129 nan 8.150 nan 0.000 0.446 54 V N -0.456 119.464 119.914 0.009 0.000 2.300 54 V HA -0.187 3.932 4.120 -0.003 0.000 0.241 54 V C 2.579 178.672 176.094 -0.001 0.000 1.034 54 V CA 1.710 64.015 62.300 0.010 0.000 1.021 54 V CB -0.592 31.232 31.823 0.000 0.000 0.662 54 V HN 0.461 nan 8.190 nan 0.000 0.458 55 M N 0.748 120.343 119.600 -0.010 0.000 2.144 55 M HA -0.117 4.361 4.480 -0.003 0.000 0.260 55 M C 2.053 178.345 176.300 -0.014 0.000 1.067 55 M CA 2.093 57.384 55.300 -0.014 0.000 1.095 55 M CB -1.696 30.894 32.600 -0.017 0.000 1.365 55 M HN 0.456 nan 8.290 nan 0.000 0.406 56 G N -0.649 108.144 108.800 -0.011 0.000 2.887 56 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.211 56 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.211 56 G C 0.655 175.544 174.900 -0.019 0.000 1.152 56 G CA -0.271 44.821 45.100 -0.014 0.000 0.769 56 G HN 0.413 nan 8.290 nan 0.000 0.541 57 N N 1.820 120.511 118.700 -0.015 0.000 2.411 57 N HA 0.037 4.775 4.740 -0.003 0.000 0.265 57 N C -0.926 174.549 175.510 -0.058 0.000 1.266 57 N CA -1.365 51.671 53.050 -0.025 0.000 0.889 57 N CB 1.870 40.359 38.487 0.004 0.000 1.069 57 N HN -0.003 nan 8.380 nan 0.000 0.476 58 P HA -0.159 nan 4.420 nan 0.000 0.216 58 P C 0.691 177.901 177.300 -0.151 0.000 1.150 58 P CA 1.538 64.586 63.100 -0.087 0.000 0.837 58 P CB 0.379 32.036 31.700 -0.072 0.000 0.786 59 K N -0.420 119.830 120.400 -0.250 0.000 2.097 59 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 59 K C 2.127 178.390 176.600 -0.563 0.000 1.050 59 K CA 0.982 56.943 56.287 -0.543 0.000 0.938 59 K CB -0.578 31.389 32.500 -0.889 0.000 0.718 59 K HN -0.006 nan 8.250 nan 0.000 0.442 60 V N 2.056 121.813 119.914 -0.261 0.000 2.358 60 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 60 V C 2.048 178.137 176.094 -0.008 0.000 1.047 60 V CA 1.618 63.910 62.300 -0.013 0.000 1.035 60 V CB -0.341 31.503 31.823 0.035 0.000 0.658 60 V HN 0.279 nan 8.190 nan 0.000 0.452 61 K N 0.477 120.849 120.400 -0.047 0.000 2.026 61 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 61 K C 2.325 178.911 176.600 -0.023 0.000 1.048 61 K CA 1.547 57.815 56.287 -0.031 0.000 0.929 61 K CB -0.441 32.036 32.500 -0.038 0.000 0.713 61 K HN 0.461 nan 8.250 nan 0.000 0.439 62 A N 1.080 123.875 122.820 -0.042 0.000 1.898 62 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 62 A C 1.993 179.597 177.584 0.033 0.000 1.181 62 A CA 1.709 53.734 52.037 -0.020 0.000 0.620 62 A CB -0.691 18.273 19.000 -0.062 0.000 0.819 62 A HN 0.341 nan 8.150 nan 0.000 0.442 63 H N -0.412 118.638 119.070 -0.034 0.000 2.326 63 H HA 0.019 4.573 4.556 -0.003 0.000 0.301 63 H C 2.232 177.609 175.328 0.083 0.000 1.081 63 H CA 1.736 57.834 56.048 0.083 0.000 1.334 63 H CB -0.600 29.305 29.762 0.239 0.000 1.385 63 H HN 0.342 nan 8.280 nan 0.000 0.504 64 G N 0.788 109.598 108.800 0.015 0.000 2.469 64 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.219 64 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.219 64 G C 1.699 176.573 174.900 -0.043 0.000 1.150 64 G CA 1.014 46.096 45.100 -0.031 0.000 0.763 64 G HN 0.470 nan 8.290 nan 0.000 0.561 65 K N 0.727 121.113 120.400 -0.024 0.000 2.097 65 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 65 K C 2.347 178.951 176.600 0.008 0.000 1.050 65 K CA 1.467 57.755 56.287 0.000 0.000 0.938 65 K CB -0.251 32.251 32.500 0.004 0.000 0.718 65 K HN 0.312 nan 8.250 nan 0.000 0.442 66 K N 0.526 120.905 120.400 -0.035 0.000 1.985 66 K HA -0.099 4.219 4.320 -0.003 0.000 0.210 66 K C 2.086 178.679 176.600 -0.012 0.000 1.047 66 K CA 1.451 57.720 56.287 -0.029 0.000 0.932 66 K CB -0.072 32.377 32.500 -0.086 0.000 0.716 66 K HN -0.023 nan 8.250 nan 0.000 0.439 67 V N 1.860 121.712 119.914 -0.102 0.000 2.252 67 V HA -0.293 3.825 4.120 -0.003 0.000 0.249 67 V C 2.328 178.489 176.094 0.112 0.000 1.056 67 V CA 1.699 63.999 62.300 0.001 0.000 1.022 67 V CB -0.343 31.450 31.823 -0.049 0.000 0.641 67 V HN 0.411 nan 8.190 nan 0.000 0.445 68 L N -0.068 121.211 121.223 0.092 0.000 2.201 68 L HA -0.065 4.273 4.340 -0.003 0.000 0.212 68 L C 2.480 179.530 176.870 0.300 0.000 1.105 68 L CA 1.512 56.469 54.840 0.195 0.000 0.775 68 L CB -1.092 41.054 42.059 0.146 0.000 0.913 68 L HN 0.515 nan 8.230 nan 0.000 0.440 69 G N -0.347 108.571 108.800 0.198 0.000 2.433 69 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.216 69 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.216 69 G C 1.728 176.758 174.900 0.217 0.000 1.186 69 G CA 0.819 46.032 45.100 0.189 0.000 0.779 69 G HN 0.480 nan 8.290 nan 0.000 0.543 70 A N 0.214 123.166 122.820 0.220 0.000 1.902 70 A HA 0.080 4.398 4.320 -0.003 0.000 0.217 70 A C 2.202 180.008 177.584 0.369 0.000 1.181 70 A CA 1.545 53.731 52.037 0.249 0.000 0.623 70 A CB -0.564 18.596 19.000 0.266 0.000 0.818 70 A HN 0.417 nan 8.150 nan 0.000 0.443 71 F N 0.570 120.658 119.950 0.229 0.000 2.134 71 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 71 F C 2.661 178.522 175.800 0.102 0.000 1.097 71 F CA 1.795 59.915 58.000 0.199 0.000 1.264 71 F CB -0.198 38.856 39.000 0.090 0.000 1.001 71 F HN 0.211 nan 8.300 nan 0.000 0.479 72 S N 0.101 116.031 115.700 0.384 0.000 2.368 72 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 72 S C 1.574 176.222 174.600 0.081 0.000 1.030 72 S CA 1.688 60.056 58.200 0.280 0.000 0.999 72 S CB -0.460 63.023 63.200 0.472 0.000 0.844 72 S HN 0.448 nan 8.310 nan 0.000 0.459 73 D N 0.684 121.143 120.400 0.098 0.000 2.178 73 D HA -0.027 4.611 4.640 -0.003 0.000 0.201 73 D C 2.025 178.321 176.300 -0.007 0.000 0.980 73 D CA 1.126 55.153 54.000 0.044 0.000 0.842 73 D CB -0.853 39.954 40.800 0.012 0.000 0.948 73 D HN 0.472 nan 8.370 nan 0.000 0.472 74 G N 0.743 109.487 108.800 -0.093 0.000 2.440 74 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 74 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 74 G C 1.503 176.296 174.900 -0.179 0.000 1.154 74 G CA 0.157 45.175 45.100 -0.137 0.000 0.767 74 G HN 0.273 nan 8.290 nan 0.000 0.552 75 L N 0.698 121.733 121.223 -0.312 0.000 2.549 75 L HA 0.023 4.361 4.340 -0.003 0.000 0.230 75 L C 2.762 179.475 176.870 -0.262 0.000 1.162 75 L CA 0.888 55.509 54.840 -0.365 0.000 0.834 75 L CB -0.329 41.402 42.059 -0.546 0.000 0.947 75 L HN 0.377 nan 8.230 nan 0.000 0.452 76 A N -1.721 120.946 122.820 -0.254 0.000 2.348 76 A HA 0.061 4.380 4.320 -0.003 0.000 0.224 76 A C 0.423 177.512 177.584 -0.825 0.000 1.227 76 A CA 0.008 51.779 52.037 -0.443 0.000 0.885 76 A CB -0.308 18.446 19.000 -0.411 0.000 0.933 76 A HN 0.507 nan 8.150 nan 0.000 0.506 77 H N -1.475 117.505 119.070 -0.150 0.000 2.790 77 H HA 0.274 4.828 4.556 -0.003 0.000 0.232 77 H C 0.597 175.842 175.328 -0.138 0.000 1.313 77 H CA -0.507 55.456 56.048 -0.142 0.000 1.011 77 H CB 0.300 29.962 29.762 -0.167 0.000 2.105 77 H HN 0.161 nan 8.280 nan 0.000 0.580 78 L N 0.549 121.710 121.223 -0.103 0.000 2.349 78 L HA -0.142 4.196 4.340 -0.003 0.000 0.220 78 L C 1.307 178.130 176.870 -0.077 0.000 1.130 78 L CA 1.573 56.345 54.840 -0.113 0.000 0.791 78 L CB -0.148 41.817 42.059 -0.156 0.000 0.918 78 L HN 0.428 nan 8.230 nan 0.000 0.444 79 D N -1.512 118.854 120.400 -0.057 0.000 2.249 79 D HA -0.037 4.602 4.640 -0.003 0.000 0.205 79 D C 0.746 177.027 176.300 -0.032 0.000 0.962 79 D CA 0.593 54.567 54.000 -0.043 0.000 0.860 79 D CB 0.154 40.931 40.800 -0.038 0.000 0.955 79 D HN 0.148 nan 8.370 nan 0.000 0.505 80 N N 0.150 118.838 118.700 -0.020 0.000 2.703 80 N HA 0.152 4.890 4.740 -0.003 0.000 0.283 80 N C 0.614 176.091 175.510 -0.055 0.000 1.851 80 N CA -0.044 52.983 53.050 -0.039 0.000 0.826 80 N CB 0.109 38.572 38.487 -0.040 0.000 1.239 80 N HN -0.040 nan 8.380 nan 0.000 0.495 81 L N 0.320 121.525 121.223 -0.030 0.000 2.027 81 L HA -0.090 4.249 4.340 -0.003 0.000 0.206 81 L C 2.016 178.914 176.870 0.046 0.000 1.074 81 L CA 1.026 55.897 54.840 0.050 0.000 0.745 81 L CB -0.143 41.955 42.059 0.065 0.000 0.898 81 L HN 0.352 nan 8.230 nan 0.000 0.433 82 K N 0.055 120.396 120.400 -0.098 0.000 2.032 82 K HA -0.146 4.172 4.320 -0.003 0.000 0.209 82 K C 2.100 178.567 176.600 -0.222 0.000 1.048 82 K CA 1.502 57.597 56.287 -0.320 0.000 0.927 82 K CB -0.581 31.608 32.500 -0.517 0.000 0.712 82 K HN 0.401 nan 8.250 nan 0.000 0.441 83 G N 1.120 109.835 108.800 -0.142 0.000 2.433 83 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.216 83 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.216 83 G C 1.545 176.369 174.900 -0.127 0.000 1.186 83 G CA 1.373 46.415 45.100 -0.097 0.000 0.779 83 G HN 0.208 nan 8.290 nan 0.000 0.543 84 T N 1.025 115.447 114.554 -0.219 0.000 2.635 84 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 84 T C 1.876 176.303 174.700 -0.455 0.000 1.040 84 T CA 1.360 63.203 62.100 -0.429 0.000 1.156 84 T CB -0.379 68.143 68.868 -0.578 0.000 0.863 84 T HN 0.264 nan 8.240 nan 0.000 0.430 85 F N 0.767 120.676 119.950 -0.068 0.000 2.773 85 F HA 0.409 4.935 4.527 -0.003 0.000 0.304 85 F C 2.164 178.002 175.800 0.064 0.000 1.129 85 F CA -0.277 57.707 58.000 -0.027 0.000 1.378 85 F CB -0.332 38.625 39.000 -0.071 0.000 1.095 85 F HN 0.114 nan 8.300 nan 0.000 0.565 86 A N 0.618 123.575 122.820 0.228 0.000 1.873 86 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 86 A C 2.373 180.050 177.584 0.154 0.000 1.193 86 A CA 2.628 54.837 52.037 0.287 0.000 0.629 86 A CB -1.335 17.822 19.000 0.261 0.000 0.826 86 A HN 0.396 nan 8.150 nan 0.000 0.447 87 T N -2.060 112.551 114.554 0.095 0.000 2.867 87 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 87 T C 1.679 176.445 174.700 0.109 0.000 1.057 87 T CA 1.330 63.473 62.100 0.072 0.000 1.136 87 T CB -0.327 68.566 68.868 0.041 0.000 0.874 87 T HN 0.099 nan 8.240 nan 0.000 0.466 88 L N 1.563 122.881 121.223 0.159 0.000 2.056 88 L HA 0.076 4.414 4.340 -0.003 0.000 0.207 88 L C 2.933 179.960 176.870 0.261 0.000 1.078 88 L CA 1.427 56.414 54.840 0.244 0.000 0.749 88 L CB -1.247 40.979 42.059 0.278 0.000 0.901 88 L HN 0.372 nan 8.230 nan 0.000 0.433 89 S N -0.888 114.921 115.700 0.182 0.000 2.359 89 S HA -0.247 4.221 4.470 -0.003 0.000 0.224 89 S C 1.963 176.609 174.600 0.077 0.000 1.035 89 S CA 1.714 60.013 58.200 0.164 0.000 1.018 89 S CB -0.178 63.115 63.200 0.155 0.000 0.876 89 S HN 0.527 nan 8.310 nan 0.000 0.448 90 E N 0.025 120.244 120.200 0.032 0.000 2.085 90 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 90 E C 2.090 178.667 176.600 -0.038 0.000 0.994 90 E CA 1.389 57.774 56.400 -0.025 0.000 0.801 90 E CB -0.264 29.436 29.700 0.000 0.000 0.743 90 E HN 0.449 nan 8.360 nan 0.000 0.453 91 L N 0.287 121.528 121.223 0.029 0.000 1.994 91 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 91 L C 2.067 178.898 176.870 -0.064 0.000 1.071 91 L CA 1.960 56.796 54.840 -0.008 0.000 0.745 91 L CB -0.304 41.777 42.059 0.036 0.000 0.892 91 L HN 0.139 nan 8.230 nan 0.000 0.431 92 H N -1.996 117.065 119.070 -0.015 0.000 2.387 92 H HA -0.209 4.345 4.556 -0.003 0.000 0.299 92 H C 2.324 177.574 175.328 -0.131 0.000 1.099 92 H CA 1.799 57.873 56.048 0.043 0.000 1.315 92 H CB -0.606 29.370 29.762 0.357 0.000 1.380 92 H HN 0.566 nan 8.280 nan 0.000 0.513 93 C N 0.431 119.512 119.300 -0.365 0.000 2.610 93 C HA -0.112 4.346 4.460 -0.003 0.000 0.285 93 C C 2.328 177.124 174.990 -0.323 0.000 1.267 93 C CA 1.231 59.779 59.018 -0.783 0.000 1.716 93 C CB -0.536 26.534 27.740 -1.116 0.000 2.117 93 C HN 0.567 nan 8.230 nan 0.000 0.481 94 D N 0.019 120.281 120.400 -0.230 0.000 2.183 94 D HA -0.050 4.588 4.640 -0.003 0.000 0.203 94 D C 2.110 178.278 176.300 -0.220 0.000 0.969 94 D CA 1.286 55.221 54.000 -0.108 0.000 0.842 94 D CB -0.246 40.552 40.800 -0.002 0.000 0.957 94 D HN 0.451 nan 8.370 nan 0.000 0.484 95 K N -0.433 119.786 120.400 -0.302 0.000 2.262 95 K HA 0.269 4.587 4.320 -0.003 0.000 0.200 95 K C 2.047 178.309 176.600 -0.562 0.000 1.058 95 K CA 0.123 56.206 56.287 -0.341 0.000 0.974 95 K CB 0.206 32.602 32.500 -0.174 0.000 0.910 95 K HN -0.002 nan 8.250 nan 0.000 0.484 96 L N 0.102 121.047 121.223 -0.464 0.000 2.270 96 L HA 0.067 4.405 4.340 -0.003 0.000 0.210 96 L C -0.301 176.387 176.870 -0.304 0.000 1.104 96 L CA 0.186 54.814 54.840 -0.354 0.000 0.804 96 L CB -0.529 41.335 42.059 -0.325 0.000 0.937 96 L HN 0.389 nan 8.230 nan 0.000 0.450 97 H N -0.785 118.289 119.070 0.007 0.000 2.748 97 H HA -0.097 4.457 4.556 -0.003 0.000 0.322 97 H C -0.406 175.011 175.328 0.148 0.000 1.208 97 H CA 0.118 56.211 56.048 0.074 0.000 1.151 97 H CB -2.197 27.616 29.762 0.084 0.000 1.505 97 H HN 0.078 nan 8.280 nan 0.000 0.429 98 V N 1.559 121.548 119.914 0.126 0.000 2.364 98 V HA 0.042 4.160 4.120 -0.003 0.000 0.272 98 V C 0.984 177.080 176.094 0.004 0.000 1.036 98 V CA -0.621 61.603 62.300 -0.126 0.000 0.880 98 V CB 1.699 33.318 31.823 -0.341 0.000 0.991 98 V HN 0.325 nan 8.190 nan 0.000 0.460 99 D N 7.831 128.244 120.400 0.022 0.000 2.472 99 D HA 0.056 4.694 4.640 -0.003 0.000 0.248 99 D C -1.478 174.565 176.300 -0.428 0.000 1.174 99 D CA -1.552 52.397 54.000 -0.085 0.000 0.883 99 D CB 1.746 42.570 40.800 0.040 0.000 1.149 99 D HN 0.232 nan 8.370 nan 0.000 0.488 100 P HA -0.145 nan 4.420 nan 0.000 0.221 100 P C 0.940 177.967 177.300 -0.456 0.000 1.145 100 P CA 0.792 63.431 63.100 -0.767 0.000 0.795 100 P CB 0.269 31.670 31.700 -0.498 0.000 0.775 101 E N 0.355 120.401 120.200 -0.256 0.000 2.209 101 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 101 E C 1.523 178.068 176.600 -0.091 0.000 0.993 101 E CA 1.496 57.837 56.400 -0.097 0.000 0.819 101 E CB -1.126 28.566 29.700 -0.014 0.000 0.745 101 E HN 0.278 nan 8.360 nan 0.000 0.477 102 N N -1.063 117.505 118.700 -0.220 0.000 2.149 102 N HA -0.154 4.584 4.740 -0.003 0.000 0.188 102 N C 1.174 176.619 175.510 -0.109 0.000 1.019 102 N CA 1.410 54.351 53.050 -0.182 0.000 0.857 102 N CB -0.225 38.090 38.487 -0.286 0.000 0.997 102 N HN 0.168 nan 8.380 nan 0.000 0.426 103 F N 1.248 121.179 119.950 -0.032 0.000 2.186 103 F HA -0.031 4.495 4.527 -0.002 0.000 0.299 103 F C 2.152 177.939 175.800 -0.021 0.000 1.090 103 F CA 0.789 58.758 58.000 -0.052 0.000 1.307 103 F CB -0.529 38.407 39.000 -0.106 0.000 1.019 103 F HN 0.058 nan 8.300 nan 0.000 0.489 104 R N 0.430 121.009 120.500 0.131 0.000 2.093 104 R HA 0.007 4.345 4.340 -0.003 0.000 0.224 104 R C 2.154 178.502 176.300 0.079 0.000 1.101 104 R CA 0.980 57.139 56.100 0.098 0.000 0.979 104 R CB -1.055 29.289 30.300 0.074 0.000 0.877 104 R HN 0.318 nan 8.270 nan 0.000 0.441 105 L N 1.082 122.344 121.223 0.064 0.000 2.012 105 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 105 L C 2.559 179.448 176.870 0.031 0.000 1.073 105 L CA 0.969 55.837 54.840 0.045 0.000 0.748 105 L CB -0.549 41.526 42.059 0.027 0.000 0.891 105 L HN 0.132 nan 8.230 nan 0.000 0.431 106 L N 0.376 121.626 121.223 0.045 0.000 2.079 106 L HA -0.108 4.230 4.340 -0.003 0.000 0.210 106 L C 2.323 179.204 176.870 0.017 0.000 1.081 106 L CA 2.077 56.935 54.840 0.031 0.000 0.752 106 L CB -1.016 41.082 42.059 0.066 0.000 0.896 106 L HN 0.156 nan 8.230 nan 0.000 0.433 107 G N -0.868 107.966 108.800 0.056 0.000 2.418 107 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 107 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 107 G C 1.446 176.383 174.900 0.060 0.000 1.158 107 G CA 0.800 45.941 45.100 0.069 0.000 0.771 107 G HN 0.447 nan 8.290 nan 0.000 0.545 108 N N 0.260 118.994 118.700 0.056 0.000 2.188 108 N HA -0.072 4.666 4.740 -0.003 0.000 0.184 108 N C 2.311 177.833 175.510 0.021 0.000 1.018 108 N CA 0.843 53.925 53.050 0.054 0.000 0.858 108 N CB -0.456 38.065 38.487 0.057 0.000 0.989 108 N HN 0.179 nan 8.380 nan 0.000 0.426 109 V N 1.424 121.335 119.914 -0.005 0.000 2.295 109 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 109 V C 2.379 178.435 176.094 -0.064 0.000 1.049 109 V CA 1.007 63.285 62.300 -0.038 0.000 1.024 109 V CB -0.510 31.284 31.823 -0.048 0.000 0.648 109 V HN 0.187 nan 8.190 nan 0.000 0.447 110 L N -0.022 121.159 121.223 -0.069 0.000 2.013 110 L HA -0.171 4.167 4.340 -0.003 0.000 0.212 110 L C 2.373 179.171 176.870 -0.121 0.000 1.073 110 L CA 2.035 56.807 54.840 -0.113 0.000 0.753 110 L CB -0.612 41.353 42.059 -0.157 0.000 0.890 110 L HN 0.133 nan 8.230 nan 0.000 0.432 111 V N -1.026 118.860 119.914 -0.047 0.000 2.332 111 V HA -0.381 3.738 4.120 -0.003 0.000 0.248 111 V C 2.623 178.622 176.094 -0.159 0.000 1.055 111 V CA 1.984 64.258 62.300 -0.044 0.000 1.038 111 V CB -0.808 31.108 31.823 0.156 0.000 0.651 111 V HN 0.691 nan 8.190 nan 0.000 0.450 112 C N -0.926 118.329 119.300 -0.075 0.000 2.422 112 C HA -0.090 4.368 4.460 -0.003 0.000 0.279 112 C C 2.721 177.650 174.990 -0.101 0.000 1.305 112 C CA 0.649 59.627 59.018 -0.067 0.000 1.757 112 C CB -0.887 26.831 27.740 -0.037 0.000 1.962 112 C HN 0.447 nan 8.230 nan 0.000 0.499 113 V N 1.052 120.885 119.914 -0.135 0.000 2.307 113 V HA -0.208 3.910 4.120 -0.003 0.000 0.245 113 V C 2.359 178.324 176.094 -0.215 0.000 1.045 113 V CA 1.854 64.072 62.300 -0.137 0.000 1.024 113 V CB -0.569 31.132 31.823 -0.204 0.000 0.651 113 V HN 0.552 nan 8.190 nan 0.000 0.449 114 L N 0.002 121.003 121.223 -0.370 0.000 2.083 114 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 114 L C 2.725 179.306 176.870 -0.482 0.000 1.083 114 L CA 1.535 56.099 54.840 -0.460 0.000 0.752 114 L CB -0.855 40.708 42.059 -0.827 0.000 0.899 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 A N -0.965 121.484 122.820 -0.619 0.000 1.877 115 A HA -0.271 4.047 4.320 -0.003 0.000 0.216 115 A C 2.244 179.849 177.584 0.034 0.000 1.186 115 A CA 1.595 53.488 52.037 -0.240 0.000 0.620 115 A CB -1.007 17.974 19.000 -0.032 0.000 0.822 115 A HN 0.492 nan 8.150 nan 0.000 0.443 116 H N -1.286 117.758 119.070 -0.043 0.000 2.319 116 H HA -0.208 4.347 4.556 -0.003 0.000 0.297 116 H C 2.062 177.398 175.328 0.015 0.000 1.097 116 H CA 2.109 58.170 56.048 0.021 0.000 1.285 116 H CB -0.120 29.695 29.762 0.088 0.000 1.368 116 H HN 0.740 nan 8.280 nan 0.000 0.495 117 H N -1.470 117.464 119.070 -0.226 0.000 2.343 117 H HA -0.083 4.471 4.556 -0.003 0.000 0.303 117 H C 1.684 176.689 175.328 -0.539 0.000 1.068 117 H CA 1.014 56.783 56.048 -0.466 0.000 1.359 117 H CB 0.008 29.424 29.762 -0.578 0.000 1.402 117 H HN 0.334 nan 8.280 nan 0.000 0.515 118 F N 0.695 120.644 119.950 -0.002 0.000 2.776 118 F HA 0.149 4.674 4.527 -0.003 0.000 0.300 118 F C 1.886 177.712 175.800 0.044 0.000 1.116 118 F CA 0.352 58.368 58.000 0.026 0.000 1.375 118 F CB 0.126 39.172 39.000 0.077 0.000 1.109 118 F HN 0.233 nan 8.300 nan 0.000 0.585 119 G N 1.665 110.549 108.800 0.141 0.000 2.627 119 G HA2 -0.477 3.481 3.960 -0.003 0.000 0.312 119 G HA3 -0.477 3.481 3.960 -0.003 0.000 0.312 119 G C 1.446 176.457 174.900 0.184 0.000 1.299 119 G CA 0.630 45.798 45.100 0.115 0.000 0.989 119 G HN 0.319 nan 8.290 nan 0.000 0.547 120 K N 1.437 121.917 120.400 0.133 0.000 2.293 120 K HA -0.165 4.153 4.320 -0.003 0.000 0.204 120 K C 2.082 178.769 176.600 0.145 0.000 1.045 120 K CA 2.657 59.018 56.287 0.123 0.000 0.933 120 K CB -0.414 32.134 32.500 0.081 0.000 0.736 120 K HN 0.753 nan 8.250 nan 0.000 0.463 121 E N -0.745 119.571 120.200 0.194 0.000 2.347 121 E HA -0.077 4.271 4.350 -0.003 0.000 0.196 121 E C -0.331 176.397 176.600 0.213 0.000 1.008 121 E CA 0.018 56.533 56.400 0.192 0.000 0.852 121 E CB -0.003 29.852 29.700 0.259 0.000 0.783 121 E HN 0.227 nan 8.360 nan 0.000 0.505 122 F N 2.298 122.307 119.950 0.099 0.000 2.541 122 F HA 0.093 4.619 4.527 -0.003 0.000 0.351 122 F C 0.183 176.024 175.800 0.069 0.000 1.209 122 F CA -0.486 57.557 58.000 0.072 0.000 1.277 122 F CB -0.192 38.864 39.000 0.093 0.000 1.632 122 F HN -0.217 nan 8.300 nan 0.000 0.619 123 T N 2.225 116.735 114.554 -0.075 0.000 2.860 123 T HA 0.202 4.550 4.350 -0.003 0.000 0.299 123 T C -1.611 172.994 174.700 -0.159 0.000 1.045 123 T CA -1.500 60.557 62.100 -0.072 0.000 1.071 123 T CB 1.162 70.004 68.868 -0.043 0.000 0.985 123 T HN 0.177 nan 8.240 nan 0.000 0.537 124 P HA -0.099 nan 4.420 nan 0.000 0.217 124 P C -1.412 175.830 177.300 -0.096 0.000 1.162 124 P CA 1.598 64.661 63.100 -0.062 0.000 0.901 124 P CB -1.243 30.447 31.700 -0.018 0.000 0.793 125 P HA -0.058 nan 4.420 nan 0.000 0.221 125 P C 1.543 178.766 177.300 -0.127 0.000 1.150 125 P CA 0.914 63.964 63.100 -0.083 0.000 0.800 125 P CB -0.355 31.309 31.700 -0.060 0.000 0.787 126 V N -0.100 119.687 119.914 -0.211 0.000 2.488 126 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 126 V C 2.737 178.611 176.094 -0.366 0.000 1.046 126 V CA 1.535 63.684 62.300 -0.252 0.000 1.053 126 V CB -1.087 30.573 31.823 -0.271 0.000 0.679 126 V HN 0.165 nan 8.190 nan 0.000 0.458 127 Q N 0.472 119.898 119.800 -0.624 0.000 2.096 127 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 127 Q C 2.213 178.185 176.000 -0.046 0.000 0.982 127 Q CA 2.178 57.711 55.803 -0.451 0.000 0.850 127 Q CB -0.264 28.334 28.738 -0.234 0.000 0.901 127 Q HN 0.604 nan 8.270 nan 0.000 0.422 128 A N 0.705 123.491 122.820 -0.056 0.000 1.933 128 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 128 A C 2.255 179.838 177.584 -0.002 0.000 1.175 128 A CA 1.660 53.694 52.037 -0.004 0.000 0.628 128 A CB -0.832 18.159 19.000 -0.015 0.000 0.814 128 A HN 0.579 nan 8.150 nan 0.000 0.444 129 A N -1.569 121.226 122.820 -0.041 0.000 1.898 129 A HA -0.037 4.281 4.320 -0.003 0.000 0.216 129 A C 2.068 179.595 177.584 -0.095 0.000 1.181 129 A CA 1.434 53.413 52.037 -0.096 0.000 0.620 129 A CB -0.759 18.145 19.000 -0.161 0.000 0.819 129 A HN 0.547 nan 8.150 nan 0.000 0.442 130 Y N 0.442 120.757 120.300 0.025 0.000 2.293 130 Y HA -0.195 4.353 4.550 -0.003 0.000 0.291 130 Y C 2.827 178.799 175.900 0.119 0.000 1.137 130 Y CA 1.622 59.799 58.100 0.128 0.000 1.202 130 Y CB -0.058 38.587 38.460 0.309 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.557 120.485 119.800 0.212 0.000 2.050 131 Q HA -0.209 4.130 4.340 -0.003 0.000 0.202 131 Q C 2.074 178.130 176.000 0.094 0.000 0.980 131 Q CA 1.501 57.394 55.803 0.151 0.000 0.840 131 Q CB -0.412 28.394 28.738 0.114 0.000 0.898 131 Q HN 0.491 nan 8.270 nan 0.000 0.424 132 K N 0.075 120.504 120.400 0.048 0.000 2.063 132 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 132 K C 2.225 178.821 176.600 -0.006 0.000 1.048 132 K CA 1.389 57.684 56.287 0.014 0.000 0.928 132 K CB -0.106 32.384 32.500 -0.016 0.000 0.713 132 K HN 0.004 nan 8.250 nan 0.000 0.442 133 V N 1.276 121.176 119.914 -0.022 0.000 2.307 133 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 133 V C 2.387 178.490 176.094 0.015 0.000 1.045 133 V CA 1.809 64.071 62.300 -0.063 0.000 1.024 133 V CB -0.512 31.208 31.823 -0.172 0.000 0.651 133 V HN 0.240 nan 8.190 nan 0.000 0.449 134 V N -0.444 119.558 119.914 0.147 0.000 2.407 134 V HA -0.154 3.965 4.120 -0.003 0.000 0.248 134 V C 2.471 178.619 176.094 0.091 0.000 1.055 134 V CA 1.949 64.368 62.300 0.199 0.000 1.049 134 V CB -1.410 30.555 31.823 0.237 0.000 0.662 134 V HN 0.380 nan 8.190 nan 0.000 0.455 135 A N 1.433 124.292 122.820 0.064 0.000 1.873 135 A HA 0.085 4.403 4.320 -0.003 0.000 0.215 135 A C 2.432 180.014 177.584 -0.003 0.000 1.186 135 A CA 1.917 53.976 52.037 0.036 0.000 0.616 135 A CB -1.552 17.472 19.000 0.039 0.000 0.823 135 A HN 0.703 nan 8.150 nan 0.000 0.442 136 G N -0.489 108.296 108.800 -0.025 0.000 2.440 136 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.218 136 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.218 136 G C 1.510 176.350 174.900 -0.100 0.000 1.154 136 G CA 1.345 46.412 45.100 -0.054 0.000 0.767 136 G HN 0.323 nan 8.290 nan 0.000 0.552 137 V N 1.488 121.312 119.914 -0.150 0.000 2.358 137 V HA -0.098 4.020 4.120 -0.003 0.000 0.246 137 V C 3.324 179.210 176.094 -0.347 0.000 1.047 137 V CA 1.948 64.051 62.300 -0.327 0.000 1.035 137 V CB -0.855 30.741 31.823 -0.379 0.000 0.658 137 V HN 0.478 nan 8.190 nan 0.000 0.452 138 A N 0.386 123.110 122.820 -0.159 0.000 1.908 138 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 138 A C 2.043 179.592 177.584 -0.059 0.000 1.181 138 A CA 2.394 54.382 52.037 -0.082 0.000 0.627 138 A CB -0.889 18.151 19.000 0.066 0.000 0.818 138 A HN 0.704 nan 8.150 nan 0.000 0.445 139 N N -0.019 118.658 118.700 -0.038 0.000 2.120 139 N HA -0.071 4.667 4.740 -0.003 0.000 0.188 139 N C 1.958 177.476 175.510 0.013 0.000 1.024 139 N CA 1.041 54.093 53.050 0.004 0.000 0.852 139 N CB -0.256 38.234 38.487 0.005 0.000 1.003 139 N HN 0.500 nan 8.380 nan 0.000 0.424 140 A N 1.058 123.842 122.820 -0.060 0.000 1.930 140 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 140 A C 2.079 179.696 177.584 0.054 0.000 1.175 140 A CA 0.951 52.977 52.037 -0.019 0.000 0.627 140 A CB -0.564 18.429 19.000 -0.012 0.000 0.815 140 A HN 0.204 nan 8.150 nan 0.000 0.443 141 L N -1.237 119.843 121.223 -0.238 0.000 2.291 141 L HA -0.071 4.267 4.340 -0.003 0.000 0.214 141 L C 2.625 179.506 176.870 0.018 0.000 1.120 141 L CA 0.773 55.388 54.840 -0.375 0.000 0.799 141 L CB -0.146 41.176 42.059 -1.229 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -1.152 121.735 122.820 0.112 0.000 2.267 142 A HA -0.093 4.226 4.320 -0.003 0.000 0.213 142 A C 1.871 179.613 177.584 0.265 0.000 1.192 142 A CA 0.445 52.578 52.037 0.159 0.000 0.851 142 A CB -0.652 18.364 19.000 0.026 0.000 0.881 142 A HN 0.627 nan 8.150 nan 0.000 0.494 143 H N -0.214 118.951 119.070 0.159 0.000 2.422 143 H HA 0.007 4.562 4.556 -0.003 0.000 0.298 143 H C 1.030 176.472 175.328 0.190 0.000 1.098 143 H CA 1.907 58.040 56.048 0.141 0.000 1.315 143 H CB 0.114 29.929 29.762 0.089 0.000 1.382 143 H HN 0.157 nan 8.280 nan 0.000 0.523 144 K N 0.531 120.776 120.400 -0.259 0.000 2.410 144 K HA 0.061 4.380 4.320 -0.003 0.000 0.200 144 K C -0.722 175.946 176.600 0.113 0.000 1.023 144 K CA -0.231 55.941 56.287 -0.192 0.000 1.149 144 K CB 0.027 32.353 32.500 -0.291 0.000 0.859 144 K HN 0.385 nan 8.250 nan 0.000 0.514 145 Y N 1.208 121.537 120.300 0.047 0.000 2.326 145 Y HA 0.027 4.575 4.550 -0.003 0.000 0.333 145 Y C 1.113 177.076 175.900 0.105 0.000 1.240 145 Y CA 0.145 58.278 58.100 0.055 0.000 1.365 145 Y CB 0.651 39.137 38.460 0.044 0.000 1.289 145 Y HN 0.303 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.152 119.070 0.136 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.097 56.048 0.082 0.000 1.023 146 H CB 0.000 29.781 29.762 0.032 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496