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 1xz2_1_D 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 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 4.908 123.957 119.070 -0.036 0.000 3.118 2 H HA 0.518 5.075 4.556 0.001 0.000 0.266 2 H C -0.785 174.519 175.328 -0.040 0.000 1.465 2 H CA -0.216 55.811 56.048 -0.035 0.000 1.460 2 H CB 0.379 30.125 29.762 -0.026 0.000 1.661 2 H HN 0.548 nan 8.280 nan 0.000 0.516 3 L N 3.607 124.692 121.223 -0.229 0.000 2.343 3 L HA 0.224 4.565 4.340 0.002 0.000 0.275 3 L C 1.212 177.864 176.870 -0.362 0.000 1.056 3 L CA -0.874 53.809 54.840 -0.263 0.000 0.804 3 L CB 1.662 43.615 42.059 -0.177 0.000 1.203 3 L HN 0.518 nan 8.230 nan 0.000 0.440 4 T N -1.794 112.578 114.554 -0.303 0.000 2.828 4 T HA 0.196 4.547 4.350 0.002 0.000 0.290 4 T C -1.915 172.694 174.700 -0.152 0.000 1.019 4 T CA -1.417 60.542 62.100 -0.234 0.000 1.031 4 T CB 1.083 69.854 68.868 -0.162 0.000 1.001 4 T HN 0.366 nan 8.240 nan 0.000 0.531 5 P HA -0.022 nan 4.420 nan 0.000 0.218 5 P C 1.482 178.739 177.300 -0.073 0.000 1.149 5 P CA 0.720 63.772 63.100 -0.080 0.000 0.817 5 P CB 0.110 31.776 31.700 -0.057 0.000 0.785 6 E N -0.296 119.862 120.200 -0.071 0.000 2.216 6 E HA -0.112 4.238 4.350 0.002 0.000 0.192 6 E C 1.844 178.402 176.600 -0.070 0.000 0.988 6 E CA 0.830 57.194 56.400 -0.059 0.000 0.834 6 E CB -0.204 29.466 29.700 -0.049 0.000 0.772 6 E HN 0.447 nan 8.360 nan 0.000 0.479 7 E N 0.696 120.840 120.200 -0.092 0.000 2.072 7 E HA -0.124 4.227 4.350 0.002 0.000 0.190 7 E C 2.087 178.614 176.600 -0.122 0.000 0.982 7 E CA 0.590 56.926 56.400 -0.107 0.000 0.803 7 E CB 0.046 29.670 29.700 -0.126 0.000 0.755 7 E HN -0.011 nan 8.360 nan 0.000 0.453 8 K N 0.972 121.299 120.400 -0.122 0.000 2.057 8 K HA -0.128 4.193 4.320 0.002 0.000 0.207 8 K C 2.091 178.633 176.600 -0.096 0.000 1.049 8 K CA 1.412 57.624 56.287 -0.126 0.000 0.931 8 K CB -0.033 32.399 32.500 -0.113 0.000 0.714 8 K HN -0.024 nan 8.250 nan 0.000 0.440 9 S N 0.782 116.440 115.700 -0.070 0.000 2.383 9 S HA -0.080 4.391 4.470 0.002 0.000 0.227 9 S C 2.105 176.691 174.600 -0.024 0.000 1.026 9 S CA 1.069 59.244 58.200 -0.041 0.000 0.981 9 S CB -0.186 62.993 63.200 -0.034 0.000 0.818 9 S HN 0.503 nan 8.310 nan 0.000 0.472 10 A N 1.360 124.160 122.820 -0.033 0.000 1.898 10 A HA -0.006 4.315 4.320 0.002 0.000 0.216 10 A C 2.348 179.954 177.584 0.037 0.000 1.181 10 A CA 1.329 53.363 52.037 -0.005 0.000 0.620 10 A CB -0.948 18.040 19.000 -0.020 0.000 0.819 10 A HN 0.320 nan 8.150 nan 0.000 0.442 11 V N 0.745 120.628 119.914 -0.052 0.000 2.255 11 V HA -0.280 3.841 4.120 0.002 0.000 0.247 11 V C 3.084 179.228 176.094 0.083 0.000 1.051 11 V CA 2.663 64.880 62.300 -0.138 0.000 1.018 11 V CB -1.406 30.153 31.823 -0.440 0.000 0.641 11 V HN 0.857 nan 8.190 nan 0.000 0.445 12 T N -1.271 113.301 114.554 0.030 0.000 2.821 12 T HA -0.092 4.259 4.350 0.002 0.000 0.267 12 T C 1.933 176.724 174.700 0.153 0.000 1.046 12 T CA 1.397 63.557 62.100 0.101 0.000 1.139 12 T CB -0.483 68.399 68.868 0.025 0.000 0.871 12 T HN 0.461 nan 8.240 nan 0.000 0.454 13 A N 1.459 124.336 122.820 0.096 0.000 1.908 13 A HA 0.096 4.417 4.320 0.002 0.000 0.218 13 A C 2.334 179.971 177.584 0.088 0.000 1.181 13 A CA 1.635 53.718 52.037 0.077 0.000 0.627 13 A CB -0.962 18.061 19.000 0.038 0.000 0.818 13 A HN 0.472 nan 8.150 nan 0.000 0.445 14 L N -1.469 119.825 121.223 0.117 0.000 2.072 14 L HA -0.071 4.269 4.340 0.002 0.000 0.205 14 L C 2.269 179.218 176.870 0.131 0.000 1.079 14 L CA 1.533 56.380 54.840 0.011 0.000 0.752 14 L CB -0.482 41.597 42.059 0.033 0.000 0.906 14 L HN 0.685 nan 8.230 nan 0.000 0.436 15 W N 0.285 121.678 121.300 0.155 0.000 2.374 15 W HA -0.141 4.520 4.660 0.001 0.000 0.288 15 W C 1.891 178.503 176.519 0.154 0.000 1.218 15 W CA 1.227 58.695 57.345 0.206 0.000 1.245 15 W CB -0.292 29.308 29.460 0.234 0.000 1.126 15 W HN 0.381 nan 8.180 nan 0.000 0.545 16 G N 0.629 109.546 108.800 0.196 0.000 2.501 16 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 16 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 16 G C 1.437 176.364 174.900 0.046 0.000 1.114 16 G CA 0.621 45.782 45.100 0.101 0.000 0.757 16 G HN 0.275 nan 8.290 nan 0.000 0.559 17 K N -0.276 120.166 120.400 0.071 0.000 2.374 17 K HA 0.223 4.544 4.320 0.002 0.000 0.196 17 K C -0.024 176.670 176.600 0.156 0.000 1.023 17 K CA -0.255 56.122 56.287 0.150 0.000 1.103 17 K CB 1.127 33.801 32.500 0.290 0.000 0.848 17 K HN 0.117 nan 8.250 nan 0.000 0.528 18 V N 2.908 122.791 119.914 -0.051 0.000 2.461 18 V HA 0.035 4.156 4.120 0.002 0.000 0.275 18 V C 0.120 176.030 176.094 -0.307 0.000 1.047 18 V CA -0.854 61.287 62.300 -0.264 0.000 0.955 18 V CB 0.957 32.311 31.823 -0.781 0.000 0.988 18 V HN 0.219 nan 8.190 nan 0.000 0.471 19 N N 4.362 122.908 118.700 -0.257 0.000 2.415 19 N HA 0.036 4.777 4.740 0.002 0.000 0.250 19 N C 0.961 176.340 175.510 -0.217 0.000 1.127 19 N CA 0.116 53.052 53.050 -0.191 0.000 0.945 19 N CB 1.491 39.891 38.487 -0.146 0.000 1.196 19 N HN 0.586 nan 8.380 nan 0.000 0.499 20 V N 1.858 121.671 119.914 -0.168 0.000 2.490 20 V HA -0.173 3.948 4.120 0.002 0.000 0.250 20 V C 1.197 177.259 176.094 -0.054 0.000 1.061 20 V CA 1.722 63.966 62.300 -0.094 0.000 1.064 20 V CB -0.249 31.614 31.823 0.067 0.000 0.670 20 V HN 0.383 nan 8.190 nan 0.000 0.461 21 D N 0.420 120.790 120.400 -0.049 0.000 2.078 21 D HA -0.163 4.478 4.640 0.002 0.000 0.193 21 D C 2.208 178.468 176.300 -0.066 0.000 0.990 21 D CA 2.047 56.025 54.000 -0.037 0.000 0.827 21 D CB -0.347 40.437 40.800 -0.026 0.000 0.975 21 D HN 0.665 nan 8.370 nan 0.000 0.451 22 E N 0.110 120.248 120.200 -0.102 0.000 2.038 22 E HA -0.128 4.222 4.350 0.002 0.000 0.195 22 E C 2.241 178.749 176.600 -0.153 0.000 1.000 22 E CA 0.749 57.074 56.400 -0.124 0.000 0.803 22 E CB 0.094 29.699 29.700 -0.158 0.000 0.750 22 E HN 0.025 nan 8.360 nan 0.000 0.448 23 V N 0.473 120.258 119.914 -0.216 0.000 2.407 23 V HA -0.201 3.920 4.120 0.002 0.000 0.248 23 V C 2.301 178.320 176.094 -0.126 0.000 1.055 23 V CA 1.860 64.024 62.300 -0.227 0.000 1.049 23 V CB -0.892 30.744 31.823 -0.312 0.000 0.662 23 V HN 0.416 nan 8.190 nan 0.000 0.455 24 G N 0.252 109.004 108.800 -0.081 0.000 2.459 24 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 24 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 24 G C 1.652 176.521 174.900 -0.052 0.000 1.183 24 G CA 0.994 46.068 45.100 -0.044 0.000 0.776 24 G HN 0.574 nan 8.290 nan 0.000 0.552 25 G N 0.540 109.310 108.800 -0.049 0.000 2.440 25 G HA2 -0.187 3.774 3.960 0.002 0.000 0.218 25 G HA3 -0.187 3.774 3.960 0.002 0.000 0.218 25 G C 1.624 176.494 174.900 -0.051 0.000 1.154 25 G CA 1.401 46.476 45.100 -0.041 0.000 0.767 25 G HN 0.515 nan 8.290 nan 0.000 0.552 26 E N 0.805 120.966 120.200 -0.065 0.000 2.077 26 E HA 0.035 4.386 4.350 0.002 0.000 0.193 26 E C 2.688 179.250 176.600 -0.064 0.000 0.989 26 E CA 1.506 57.869 56.400 -0.063 0.000 0.800 26 E CB -0.490 29.166 29.700 -0.073 0.000 0.746 26 E HN 0.294 nan 8.360 nan 0.000 0.452 27 A N 0.359 123.136 122.820 -0.072 0.000 1.873 27 A HA -0.114 4.207 4.320 0.002 0.000 0.215 27 A C 2.197 179.747 177.584 -0.057 0.000 1.186 27 A CA 1.486 53.483 52.037 -0.066 0.000 0.616 27 A CB -0.849 18.103 19.000 -0.079 0.000 0.823 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.122 121.308 121.223 -0.062 0.000 2.056 28 L HA 0.012 4.353 4.340 0.002 0.000 0.207 28 L C 2.435 179.257 176.870 -0.080 0.000 1.078 28 L CA 2.272 57.069 54.840 -0.070 0.000 0.749 28 L CB -1.104 40.906 42.059 -0.082 0.000 0.901 28 L HN 0.317 nan 8.230 nan 0.000 0.433 29 G N -0.839 107.921 108.800 -0.067 0.000 2.446 29 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 29 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 29 G C 1.785 176.644 174.900 -0.068 0.000 1.168 29 G CA 0.839 45.901 45.100 -0.064 0.000 0.771 29 G HN 0.380 nan 8.290 nan 0.000 0.551 30 R N -0.656 119.805 120.500 -0.066 0.000 2.120 30 R HA 0.035 4.376 4.340 0.002 0.000 0.234 30 R C 2.483 178.738 176.300 -0.074 0.000 1.123 30 R CA 0.927 56.980 56.100 -0.079 0.000 0.975 30 R CB -0.395 29.860 30.300 -0.076 0.000 0.866 30 R HN 0.388 nan 8.270 nan 0.000 0.446 31 L N 0.960 122.164 121.223 -0.032 0.000 2.017 31 L HA -0.145 4.196 4.340 0.002 0.000 0.208 31 L C 1.862 178.715 176.870 -0.029 0.000 1.073 31 L CA 1.676 56.533 54.840 0.028 0.000 0.745 31 L CB -0.233 41.846 42.059 0.033 0.000 0.894 31 L HN 0.120 nan 8.230 nan 0.000 0.432 32 L N -1.755 119.431 121.223 -0.062 0.000 2.201 32 L HA -0.159 4.182 4.340 0.002 0.000 0.212 32 L C 2.284 179.098 176.870 -0.093 0.000 1.105 32 L CA 0.573 55.371 54.840 -0.070 0.000 0.775 32 L CB -0.476 41.537 42.059 -0.077 0.000 0.913 32 L HN 0.142 nan 8.230 nan 0.000 0.440 33 V N -1.259 118.589 119.914 -0.109 0.000 2.379 33 V HA -0.144 3.977 4.120 0.002 0.000 0.243 33 V C 2.229 178.203 176.094 -0.199 0.000 1.035 33 V CA 1.097 63.323 62.300 -0.123 0.000 1.035 33 V CB 0.324 32.082 31.823 -0.108 0.000 0.673 33 V HN 0.146 nan 8.190 nan 0.000 0.457 34 V N -1.420 118.312 119.914 -0.304 0.000 2.488 34 V HA -0.083 4.038 4.120 0.002 0.000 0.246 34 V C 0.723 176.341 176.094 -0.792 0.000 1.046 34 V CA 1.220 63.187 62.300 -0.555 0.000 1.053 34 V CB -0.487 30.894 31.823 -0.736 0.000 0.679 34 V HN 0.607 nan 8.190 nan 0.000 0.458 35 Y N -0.718 119.342 120.300 -0.401 0.000 2.747 35 Y HA 0.399 4.950 4.550 0.001 0.000 0.362 35 Y C -1.868 173.517 175.900 -0.859 0.000 1.026 35 Y CA -2.840 54.705 58.100 -0.925 0.000 1.135 35 Y CB 0.345 38.169 38.460 -1.060 0.000 1.175 35 Y HN 0.173 nan 8.280 nan 0.000 0.643 36 P HA -0.211 nan 4.420 nan 0.000 0.218 36 P C 1.237 178.555 177.300 0.029 0.000 1.146 36 P CA 1.863 64.920 63.100 -0.073 0.000 0.813 36 P CB -0.064 31.676 31.700 0.066 0.000 0.778 37 W N -0.247 121.102 121.300 0.081 0.000 2.421 37 W HA -0.111 4.550 4.660 0.001 0.000 0.270 37 W C 1.535 178.077 176.519 0.038 0.000 1.233 37 W CA 1.413 58.779 57.345 0.036 0.000 1.226 37 W CB -2.516 26.959 29.460 0.025 0.000 1.121 37 W HN -0.059 nan 8.180 nan 0.000 0.579 38 T N -1.573 112.932 114.554 -0.081 0.000 3.051 38 T HA -0.144 4.207 4.350 0.002 0.000 0.269 38 T C 1.478 176.339 174.700 0.269 0.000 1.127 38 T CA 1.358 63.539 62.100 0.134 0.000 1.107 38 T CB -0.505 68.418 68.868 0.092 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 1.024 120.917 119.800 0.154 0.000 2.437 39 Q HA -0.056 4.285 4.340 0.002 0.000 0.210 39 Q C 2.508 178.563 176.000 0.092 0.000 0.972 39 Q CA 0.872 56.797 55.803 0.204 0.000 0.903 39 Q CB -0.274 28.526 28.738 0.104 0.000 0.967 39 Q HN 0.763 nan 8.270 nan 0.000 0.486 40 R N -0.099 120.331 120.500 -0.116 0.000 2.159 40 R HA -0.148 4.193 4.340 0.002 0.000 0.237 40 R C 1.018 177.032 176.300 -0.478 0.000 1.131 40 R CA 1.472 57.370 56.100 -0.337 0.000 0.982 40 R CB -0.451 29.541 30.300 -0.514 0.000 0.868 40 R HN 0.219 nan 8.270 nan 0.000 0.453 41 F N -0.288 119.499 119.950 -0.271 0.000 2.789 41 F HA 0.225 4.753 4.527 0.001 0.000 0.300 41 F C 0.504 175.768 175.800 -0.892 0.000 1.132 41 F CA 0.087 57.711 58.000 -0.627 0.000 1.404 41 F CB 0.340 38.783 39.000 -0.928 0.000 1.114 41 F HN -0.103 nan 8.300 nan 0.000 0.584 42 F N -0.441 119.430 119.950 -0.132 0.000 2.850 42 F HA 0.233 4.760 4.527 0.001 0.000 0.329 42 F C 1.314 177.005 175.800 -0.182 0.000 1.182 42 F CA -0.545 57.209 58.000 -0.411 0.000 1.270 42 F CB -0.429 38.170 39.000 -0.667 0.000 0.979 42 F HN -0.061 nan 8.300 nan 0.000 0.506 43 E N 0.158 120.374 120.200 0.026 0.000 2.209 43 E HA -0.205 4.146 4.350 0.002 0.000 0.196 43 E C 2.211 178.889 176.600 0.129 0.000 0.993 43 E CA 1.497 57.939 56.400 0.069 0.000 0.819 43 E CB -0.085 29.630 29.700 0.024 0.000 0.745 43 E HN 0.407 nan 8.360 nan 0.000 0.477 44 S N 0.068 115.863 115.700 0.158 0.000 2.515 44 S HA -0.038 4.433 4.470 0.002 0.000 0.231 44 S C 1.495 176.345 174.600 0.416 0.000 0.987 44 S CA 0.265 58.609 58.200 0.239 0.000 0.936 44 S CB -0.449 62.889 63.200 0.230 0.000 0.766 44 S HN 0.274 nan 8.310 nan 0.000 0.528 45 F N 1.705 121.722 119.950 0.111 0.000 2.789 45 F HA 0.313 4.841 4.527 0.002 0.000 0.300 45 F C 1.902 177.738 175.800 0.059 0.000 1.132 45 F CA -0.024 58.031 58.000 0.092 0.000 1.404 45 F CB 0.119 39.191 39.000 0.120 0.000 1.114 45 F HN 0.581 nan 8.300 nan 0.000 0.584 46 G N 0.663 109.602 108.800 0.232 0.000 2.466 46 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 46 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 46 G C -1.120 173.850 174.900 0.117 0.000 1.237 46 G CA -0.486 44.693 45.100 0.133 0.000 0.954 46 G HN 0.134 nan 8.290 nan 0.000 0.580 47 D N 0.861 121.309 120.400 0.080 0.000 2.401 47 D HA 0.452 5.093 4.640 0.002 0.000 0.254 47 D C 1.092 177.430 176.300 0.064 0.000 1.192 47 D CA 0.249 54.286 54.000 0.061 0.000 0.885 47 D CB 0.209 41.034 40.800 0.041 0.000 1.147 47 D HN 0.512 nan 8.370 nan 0.000 0.478 48 L N 2.953 124.212 121.223 0.060 0.000 3.366 48 L HA 0.100 4.440 4.340 0.002 0.000 0.304 48 L C 1.614 178.503 176.870 0.031 0.000 1.292 48 L CA -0.191 54.678 54.840 0.049 0.000 1.012 48 L CB 0.293 42.391 42.059 0.064 0.000 1.414 48 L HN 0.347 nan 8.230 nan 0.000 0.603 49 S N -1.680 114.036 115.700 0.027 0.000 2.461 49 S HA 0.016 4.487 4.470 0.002 0.000 0.228 49 S C 0.984 175.590 174.600 0.011 0.000 1.005 49 S CA 0.626 58.838 58.200 0.020 0.000 0.942 49 S CB -0.284 62.928 63.200 0.020 0.000 0.776 49 S HN 0.478 nan 8.310 nan 0.000 0.514 50 T N -2.990 111.568 114.554 0.006 0.000 2.896 50 T HA 0.583 4.934 4.350 0.002 0.000 0.297 50 T C -2.779 171.916 174.700 -0.010 0.000 1.108 50 T CA -1.807 60.291 62.100 -0.003 0.000 1.004 50 T CB 1.572 70.439 68.868 -0.002 0.000 1.159 50 T HN -0.243 nan 8.240 nan 0.000 0.499 51 P HA -0.084 nan 4.420 nan 0.000 0.216 51 P C 1.005 178.292 177.300 -0.022 0.000 1.153 51 P CA 1.146 64.228 63.100 -0.028 0.000 0.858 51 P CB 0.033 31.712 31.700 -0.036 0.000 0.789 52 D N -0.823 119.567 120.400 -0.017 0.000 2.144 52 D HA -0.097 4.544 4.640 0.002 0.000 0.200 52 D C 1.979 178.275 176.300 -0.008 0.000 0.978 52 D CA 1.469 55.461 54.000 -0.013 0.000 0.833 52 D CB -0.571 40.222 40.800 -0.011 0.000 0.961 52 D HN 0.089 nan 8.370 nan 0.000 0.470 53 A N 0.946 123.765 122.820 -0.003 0.000 1.877 53 A HA -0.124 4.197 4.320 0.002 0.000 0.216 53 A C 2.586 180.175 177.584 0.008 0.000 1.186 53 A CA 1.144 53.185 52.037 0.006 0.000 0.620 53 A CB -0.791 18.217 19.000 0.013 0.000 0.822 53 A HN 0.117 nan 8.150 nan 0.000 0.443 54 V N 0.171 120.086 119.914 0.003 0.000 2.233 54 V HA -0.305 3.816 4.120 0.002 0.000 0.247 54 V C 2.665 178.755 176.094 -0.007 0.000 1.050 54 V CA 2.147 64.447 62.300 0.001 0.000 1.010 54 V CB -0.695 31.118 31.823 -0.017 0.000 0.637 54 V HN 0.518 nan 8.190 nan 0.000 0.444 55 M N 0.456 120.045 119.600 -0.017 0.000 2.279 55 M HA -0.040 4.441 4.480 0.002 0.000 0.264 55 M C 2.034 178.325 176.300 -0.016 0.000 1.062 55 M CA 1.803 57.090 55.300 -0.021 0.000 1.099 55 M CB -1.611 30.974 32.600 -0.026 0.000 1.394 55 M HN 0.457 nan 8.290 nan 0.000 0.426 56 G N -0.163 108.630 108.800 -0.011 0.000 3.088 56 G HA2 -0.064 3.897 3.960 0.002 0.000 0.217 56 G HA3 -0.064 3.897 3.960 0.002 0.000 0.217 56 G C 0.588 175.483 174.900 -0.008 0.000 1.159 56 G CA -0.276 44.818 45.100 -0.010 0.000 0.760 56 G HN 0.384 nan 8.290 nan 0.000 0.550 57 N N 1.550 120.249 118.700 -0.001 0.000 2.431 57 N HA 0.096 4.837 4.740 0.002 0.000 0.265 57 N C -1.170 174.327 175.510 -0.022 0.000 1.184 57 N CA -1.459 51.592 53.050 0.001 0.000 0.943 57 N CB 2.146 40.653 38.487 0.034 0.000 1.080 57 N HN -0.023 nan 8.380 nan 0.000 0.477 58 P HA -0.094 nan 4.420 nan 0.000 0.220 58 P C 0.541 177.776 177.300 -0.109 0.000 1.148 58 P CA 1.249 64.313 63.100 -0.060 0.000 0.803 58 P CB 0.529 32.196 31.700 -0.055 0.000 0.782 59 K N -0.437 119.847 120.400 -0.194 0.000 2.167 59 K HA -0.003 4.318 4.320 0.002 0.000 0.203 59 K C 2.121 178.530 176.600 -0.317 0.000 1.052 59 K CA 0.621 56.641 56.287 -0.446 0.000 0.956 59 K CB -0.583 31.380 32.500 -0.896 0.000 0.735 59 K HN -0.073 nan 8.250 nan 0.000 0.451 60 V N 2.051 121.939 119.914 -0.044 0.000 2.343 60 V HA -0.264 3.857 4.120 0.002 0.000 0.247 60 V C 1.977 178.110 176.094 0.064 0.000 1.051 60 V CA 1.695 64.073 62.300 0.130 0.000 1.036 60 V CB -0.323 31.550 31.823 0.083 0.000 0.654 60 V HN 0.284 nan 8.190 nan 0.000 0.451 61 K N 0.267 120.671 120.400 0.007 0.000 2.057 61 K HA -0.113 4.208 4.320 0.002 0.000 0.207 61 K C 2.332 178.941 176.600 0.016 0.000 1.049 61 K CA 1.490 57.777 56.287 -0.001 0.000 0.931 61 K CB -0.443 32.047 32.500 -0.018 0.000 0.714 61 K HN 0.464 nan 8.250 nan 0.000 0.440 62 A N 1.388 124.212 122.820 0.006 0.000 1.877 62 A HA -0.231 4.089 4.320 0.002 0.000 0.216 62 A C 2.043 179.697 177.584 0.116 0.000 1.186 62 A CA 1.866 53.920 52.037 0.029 0.000 0.620 62 A CB -0.836 18.154 19.000 -0.017 0.000 0.822 62 A HN 0.342 nan 8.150 nan 0.000 0.443 63 H N -0.120 118.978 119.070 0.046 0.000 2.353 63 H HA -0.045 4.512 4.556 0.002 0.000 0.300 63 H C 2.189 177.596 175.328 0.131 0.000 1.090 63 H CA 1.587 57.731 56.048 0.159 0.000 1.327 63 H CB -0.727 29.253 29.762 0.363 0.000 1.383 63 H HN 0.344 nan 8.280 nan 0.000 0.508 64 G N 0.349 109.164 108.800 0.026 0.000 2.442 64 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 64 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 64 G C 1.754 176.643 174.900 -0.018 0.000 1.141 64 G CA 0.882 45.952 45.100 -0.049 0.000 0.763 64 G HN 0.472 nan 8.290 nan 0.000 0.554 65 K N 0.398 120.810 120.400 0.020 0.000 2.057 65 K HA -0.072 4.249 4.320 0.002 0.000 0.207 65 K C 2.417 179.060 176.600 0.071 0.000 1.049 65 K CA 1.516 57.829 56.287 0.043 0.000 0.931 65 K CB -0.167 32.357 32.500 0.041 0.000 0.714 65 K HN 0.257 nan 8.250 nan 0.000 0.440 66 K N 0.191 120.637 120.400 0.077 0.000 2.026 66 K HA -0.093 4.228 4.320 0.002 0.000 0.208 66 K C 1.917 178.576 176.600 0.099 0.000 1.048 66 K CA 1.352 57.705 56.287 0.109 0.000 0.929 66 K CB -0.048 32.559 32.500 0.178 0.000 0.713 66 K HN -0.028 nan 8.250 nan 0.000 0.439 67 V N 0.951 120.869 119.914 0.006 0.000 2.255 67 V HA -0.243 3.878 4.120 0.002 0.000 0.247 67 V C 2.173 178.345 176.094 0.129 0.000 1.051 67 V CA 1.652 63.966 62.300 0.023 0.000 1.018 67 V CB -0.382 31.374 31.823 -0.111 0.000 0.641 67 V HN 0.316 nan 8.190 nan 0.000 0.445 68 L N 0.733 122.030 121.223 0.124 0.000 2.291 68 L HA 0.074 4.415 4.340 0.002 0.000 0.214 68 L C 2.275 179.357 176.870 0.353 0.000 1.120 68 L CA 1.833 56.821 54.840 0.247 0.000 0.799 68 L CB -1.024 41.150 42.059 0.191 0.000 0.925 68 L HN 0.306 nan 8.230 nan 0.000 0.446 69 G N -1.313 107.633 108.800 0.243 0.000 2.408 69 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 69 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 69 G C 1.621 176.657 174.900 0.227 0.000 1.150 69 G CA 0.639 45.877 45.100 0.229 0.000 0.776 69 G HN 0.508 nan 8.290 nan 0.000 0.542 70 A N 0.270 123.228 122.820 0.230 0.000 1.930 70 A HA 0.135 4.456 4.320 0.002 0.000 0.217 70 A C 2.128 179.910 177.584 0.330 0.000 1.175 70 A CA 1.362 53.541 52.037 0.237 0.000 0.627 70 A CB -0.493 18.670 19.000 0.271 0.000 0.815 70 A HN 0.374 nan 8.150 nan 0.000 0.443 71 F N 0.692 120.764 119.950 0.204 0.000 2.102 71 F HA -0.145 4.383 4.527 0.001 0.000 0.298 71 F C 2.707 178.537 175.800 0.051 0.000 1.105 71 F CA 1.825 59.919 58.000 0.158 0.000 1.239 71 F CB -0.378 38.667 39.000 0.074 0.000 0.991 71 F HN 0.230 nan 8.300 nan 0.000 0.474 72 S N -0.049 115.795 115.700 0.240 0.000 2.370 72 S HA -0.215 4.256 4.470 0.002 0.000 0.226 72 S C 1.796 176.385 174.600 -0.019 0.000 1.033 72 S CA 1.805 60.081 58.200 0.126 0.000 1.011 72 S CB -0.611 62.910 63.200 0.535 0.000 0.852 72 S HN 0.472 nan 8.310 nan 0.000 0.457 73 D N 0.677 121.095 120.400 0.031 0.000 2.144 73 D HA -0.033 4.608 4.640 0.002 0.000 0.199 73 D C 2.035 178.280 176.300 -0.092 0.000 0.984 73 D CA 1.221 55.211 54.000 -0.017 0.000 0.834 73 D CB -0.947 39.836 40.800 -0.029 0.000 0.955 73 D HN 0.544 nan 8.370 nan 0.000 0.465 74 G N 0.546 109.245 108.800 -0.169 0.000 2.443 74 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 74 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 74 G C 1.611 176.381 174.900 -0.217 0.000 1.131 74 G CA 0.038 45.015 45.100 -0.205 0.000 0.775 74 G HN 0.276 nan 8.290 nan 0.000 0.547 75 L N 0.460 121.472 121.223 -0.351 0.000 2.551 75 L HA 0.078 4.419 4.340 0.002 0.000 0.228 75 L C 2.878 179.602 176.870 -0.244 0.000 1.153 75 L CA 0.574 55.185 54.840 -0.380 0.000 0.851 75 L CB -0.134 41.598 42.059 -0.545 0.000 0.959 75 L HN 0.323 nan 8.230 nan 0.000 0.451 76 A N -1.572 121.134 122.820 -0.191 0.000 2.238 76 A HA -0.007 4.314 4.320 0.002 0.000 0.210 76 A C 0.598 177.884 177.584 -0.496 0.000 1.179 76 A CA 0.337 52.207 52.037 -0.278 0.000 0.827 76 A CB -0.371 18.483 19.000 -0.244 0.000 0.856 76 A HN 0.472 nan 8.150 nan 0.000 0.488 77 H N -1.078 117.903 119.070 -0.150 0.000 2.676 77 H HA 0.360 4.917 4.556 0.002 0.000 0.238 77 H C 0.872 176.129 175.328 -0.119 0.000 1.276 77 H CA -0.352 55.619 56.048 -0.129 0.000 0.983 77 H CB 0.139 29.811 29.762 -0.149 0.000 2.000 77 H HN 0.224 nan 8.280 nan 0.000 0.584 78 L N -0.195 120.986 121.223 -0.070 0.000 2.189 78 L HA -0.183 4.158 4.340 0.002 0.000 0.214 78 L C 1.126 177.974 176.870 -0.037 0.000 1.097 78 L CA 1.253 56.047 54.840 -0.076 0.000 0.764 78 L CB 0.057 42.044 42.059 -0.120 0.000 0.900 78 L HN 0.402 nan 8.230 nan 0.000 0.436 79 D N -0.689 119.697 120.400 -0.024 0.000 2.349 79 D HA -0.050 4.591 4.640 0.002 0.000 0.224 79 D C 0.576 176.877 176.300 0.002 0.000 1.029 79 D CA 0.636 54.631 54.000 -0.008 0.000 0.879 79 D CB -0.020 40.774 40.800 -0.009 0.000 0.906 79 D HN 0.171 nan 8.370 nan 0.000 0.528 80 N N -0.035 118.673 118.700 0.013 0.000 2.620 80 N HA 0.093 4.834 4.740 0.002 0.000 0.277 80 N C 0.812 176.312 175.510 -0.017 0.000 1.726 80 N CA -0.032 53.015 53.050 -0.005 0.000 0.840 80 N CB -0.072 38.412 38.487 -0.005 0.000 1.379 80 N HN -0.111 nan 8.380 nan 0.000 0.506 81 L N 0.282 121.513 121.223 0.015 0.000 2.012 81 L HA -0.136 4.205 4.340 0.002 0.000 0.210 81 L C 2.131 179.067 176.870 0.110 0.000 1.073 81 L CA 1.161 56.058 54.840 0.095 0.000 0.748 81 L CB -0.198 41.940 42.059 0.132 0.000 0.891 81 L HN 0.312 nan 8.230 nan 0.000 0.431 82 K N 0.006 120.420 120.400 0.024 0.000 2.059 82 K HA -0.210 4.111 4.320 0.002 0.000 0.212 82 K C 2.093 178.693 176.600 -0.000 0.000 1.050 82 K CA 1.627 57.904 56.287 -0.015 0.000 0.927 82 K CB -0.588 31.818 32.500 -0.157 0.000 0.714 82 K HN 0.468 nan 8.250 nan 0.000 0.447 83 G N 0.144 108.915 108.800 -0.049 0.000 2.421 83 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 83 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 83 G C 1.494 176.311 174.900 -0.139 0.000 1.171 83 G CA 1.264 46.316 45.100 -0.079 0.000 0.775 83 G HN 0.236 nan 8.290 nan 0.000 0.543 84 T N 0.475 114.887 114.554 -0.237 0.000 2.833 84 T HA -0.016 4.335 4.350 0.002 0.000 0.269 84 T C 1.490 175.890 174.700 -0.499 0.000 1.054 84 T CA 0.760 62.586 62.100 -0.456 0.000 1.135 84 T CB -0.248 68.217 68.868 -0.671 0.000 0.869 84 T HN 0.286 nan 8.240 nan 0.000 0.466 85 F N 0.156 120.061 119.950 -0.075 0.000 2.639 85 F HA 0.485 5.013 4.527 0.002 0.000 0.302 85 F C 1.950 177.742 175.800 -0.014 0.000 1.097 85 F CA -0.564 57.402 58.000 -0.056 0.000 1.294 85 F CB -0.028 38.919 39.000 -0.089 0.000 1.027 85 F HN 0.062 nan 8.300 nan 0.000 0.550 86 A N 0.066 122.950 122.820 0.107 0.000 1.877 86 A HA -0.166 4.155 4.320 0.002 0.000 0.216 86 A C 2.267 179.912 177.584 0.102 0.000 1.186 86 A CA 2.454 54.558 52.037 0.111 0.000 0.620 86 A CB -1.035 18.006 19.000 0.067 0.000 0.822 86 A HN 0.280 nan 8.150 nan 0.000 0.443 87 T N 0.346 114.942 114.554 0.069 0.000 2.777 87 T HA -0.031 4.320 4.350 0.002 0.000 0.266 87 T C 1.804 176.568 174.700 0.106 0.000 1.040 87 T CA 1.296 63.434 62.100 0.065 0.000 1.141 87 T CB -0.332 68.557 68.868 0.035 0.000 0.868 87 T HN 0.339 nan 8.240 nan 0.000 0.444 88 L N 0.783 122.099 121.223 0.154 0.000 2.083 88 L HA -0.102 4.239 4.340 0.002 0.000 0.209 88 L C 2.873 179.910 176.870 0.279 0.000 1.083 88 L CA 0.994 55.982 54.840 0.247 0.000 0.752 88 L CB -0.562 41.670 42.059 0.288 0.000 0.899 88 L HN 0.297 nan 8.230 nan 0.000 0.433 89 S N -0.106 115.708 115.700 0.191 0.000 2.353 89 S HA -0.232 4.239 4.470 0.002 0.000 0.222 89 S C 1.822 176.490 174.600 0.113 0.000 1.035 89 S CA 1.618 59.938 58.200 0.200 0.000 1.025 89 S CB -0.110 63.219 63.200 0.216 0.000 0.902 89 S HN 0.427 nan 8.310 nan 0.000 0.440 90 E N 0.225 120.468 120.200 0.072 0.000 2.085 90 E HA -0.184 4.167 4.350 0.002 0.000 0.194 90 E C 2.106 178.681 176.600 -0.042 0.000 0.994 90 E CA 1.449 57.848 56.400 -0.001 0.000 0.801 90 E CB -0.326 29.392 29.700 0.031 0.000 0.743 90 E HN 0.445 nan 8.360 nan 0.000 0.453 91 L N 0.504 121.738 121.223 0.018 0.000 2.046 91 L HA -0.179 4.161 4.340 0.002 0.000 0.208 91 L C 1.919 178.724 176.870 -0.110 0.000 1.077 91 L CA 2.000 56.816 54.840 -0.040 0.000 0.747 91 L CB -0.392 41.663 42.059 -0.006 0.000 0.896 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -2.238 116.816 119.070 -0.026 0.000 2.457 92 H HA -0.121 4.436 4.556 0.002 0.000 0.294 92 H C 2.298 177.550 175.328 -0.128 0.000 1.064 92 H CA 1.590 57.660 56.048 0.037 0.000 1.330 92 H CB -0.347 29.610 29.762 0.324 0.000 1.395 92 H HN 0.549 nan 8.280 nan 0.000 0.541 93 C N 0.166 119.247 119.300 -0.366 0.000 2.631 93 C HA -0.062 4.399 4.460 0.002 0.000 0.283 93 C C 2.205 176.945 174.990 -0.417 0.000 1.295 93 C CA 0.827 59.406 59.018 -0.732 0.000 1.697 93 C CB -0.370 26.624 27.740 -1.243 0.000 2.128 93 C HN 0.529 nan 8.230 nan 0.000 0.503 94 D N 0.445 120.644 120.400 -0.336 0.000 2.149 94 D HA -0.049 4.592 4.640 0.002 0.000 0.201 94 D C 2.265 178.319 176.300 -0.409 0.000 0.972 94 D CA 1.108 54.964 54.000 -0.241 0.000 0.835 94 D CB -0.293 40.460 40.800 -0.079 0.000 0.966 94 D HN 0.573 nan 8.370 nan 0.000 0.476 95 K N -0.039 120.126 120.400 -0.392 0.000 2.214 95 K HA 0.202 4.523 4.320 0.002 0.000 0.201 95 K C 2.194 178.519 176.600 -0.458 0.000 1.049 95 K CA 0.165 56.237 56.287 -0.357 0.000 0.978 95 K CB 0.318 32.705 32.500 -0.189 0.000 0.842 95 K HN 0.166 nan 8.250 nan 0.000 0.474 96 L N 0.085 121.059 121.223 -0.415 0.000 2.463 96 L HA 0.114 4.455 4.340 0.002 0.000 0.219 96 L C -0.170 176.622 176.870 -0.131 0.000 1.088 96 L CA 0.083 54.764 54.840 -0.265 0.000 0.849 96 L CB -0.363 41.524 42.059 -0.286 0.000 1.012 96 L HN 0.292 nan 8.230 nan 0.000 0.468 97 H N -0.546 118.526 119.070 0.002 0.000 2.770 97 H HA -0.102 4.455 4.556 0.002 0.000 0.309 97 H C -0.361 175.055 175.328 0.147 0.000 1.206 97 H CA 0.155 56.246 56.048 0.072 0.000 1.147 97 H CB -2.102 27.707 29.762 0.077 0.000 1.422 97 H HN 0.039 nan 8.280 nan 0.000 0.420 98 V N 1.462 121.447 119.914 0.118 0.000 2.385 98 V HA 0.039 4.160 4.120 0.002 0.000 0.269 98 V C 1.026 177.109 176.094 -0.017 0.000 1.043 98 V CA -0.598 61.612 62.300 -0.150 0.000 0.906 98 V CB 1.705 33.300 31.823 -0.380 0.000 0.995 98 V HN 0.290 nan 8.190 nan 0.000 0.467 99 D N 8.190 128.603 120.400 0.022 0.000 2.472 99 D HA 0.060 4.701 4.640 0.002 0.000 0.248 99 D C -1.399 174.639 176.300 -0.437 0.000 1.174 99 D CA -1.633 52.315 54.000 -0.086 0.000 0.883 99 D CB 1.716 42.539 40.800 0.038 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.982 177.971 177.300 -0.518 0.000 1.144 100 P CA 0.705 63.314 63.100 -0.818 0.000 0.783 100 P CB 0.295 31.673 31.700 -0.537 0.000 0.771 101 E N 0.432 120.449 120.200 -0.304 0.000 2.160 101 E HA -0.196 4.155 4.350 0.002 0.000 0.195 101 E C 1.777 178.271 176.600 -0.176 0.000 0.991 101 E CA 1.252 57.554 56.400 -0.162 0.000 0.810 101 E CB -0.926 28.731 29.700 -0.072 0.000 0.742 101 E HN 0.172 nan 8.360 nan 0.000 0.466 102 N N -0.439 118.091 118.700 -0.283 0.000 2.223 102 N HA -0.148 4.593 4.740 0.002 0.000 0.185 102 N C 1.332 176.751 175.510 -0.151 0.000 1.016 102 N CA 1.073 53.992 53.050 -0.217 0.000 0.863 102 N CB -0.264 38.079 38.487 -0.239 0.000 0.983 102 N HN 0.248 nan 8.380 nan 0.000 0.429 103 F N 1.467 121.366 119.950 -0.085 0.000 2.234 103 F HA 0.014 4.542 4.527 0.001 0.000 0.299 103 F C 2.426 178.173 175.800 -0.087 0.000 1.087 103 F CA 0.515 58.452 58.000 -0.105 0.000 1.340 103 F CB -0.621 38.292 39.000 -0.145 0.000 1.031 103 F HN -0.089 nan 8.300 nan 0.000 0.500 104 R N 0.135 120.682 120.500 0.078 0.000 2.075 104 R HA -0.056 4.285 4.340 0.002 0.000 0.232 104 R C 2.248 178.535 176.300 -0.022 0.000 1.126 104 R CA 0.960 57.075 56.100 0.025 0.000 0.963 104 R CB -0.611 29.689 30.300 -0.000 0.000 0.858 104 R HN 0.261 nan 8.270 nan 0.000 0.435 105 L N 0.179 121.349 121.223 -0.088 0.000 2.017 105 L HA -0.191 4.150 4.340 0.002 0.000 0.208 105 L C 2.283 179.109 176.870 -0.074 0.000 1.073 105 L CA 0.830 55.555 54.840 -0.191 0.000 0.745 105 L CB -0.496 41.338 42.059 -0.375 0.000 0.894 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 L N 0.330 121.541 121.223 -0.021 0.000 2.083 106 L HA -0.083 4.258 4.340 0.002 0.000 0.209 106 L C 2.333 179.195 176.870 -0.013 0.000 1.083 106 L CA 2.055 56.897 54.840 0.004 0.000 0.752 106 L CB -1.047 41.032 42.059 0.032 0.000 0.899 106 L HN 0.139 nan 8.230 nan 0.000 0.433 107 G N -0.608 108.193 108.800 0.003 0.000 2.446 107 G HA2 -0.329 3.632 3.960 0.002 0.000 0.217 107 G HA3 -0.329 3.632 3.960 0.002 0.000 0.217 107 G C 1.433 176.355 174.900 0.037 0.000 1.168 107 G CA 0.913 46.020 45.100 0.013 0.000 0.771 107 G HN 0.468 nan 8.290 nan 0.000 0.551 108 N N 0.251 118.978 118.700 0.045 0.000 2.188 108 N HA -0.071 4.670 4.740 0.002 0.000 0.184 108 N C 2.306 177.857 175.510 0.069 0.000 1.018 108 N CA 0.919 54.011 53.050 0.071 0.000 0.858 108 N CB -0.417 38.115 38.487 0.075 0.000 0.989 108 N HN 0.204 nan 8.380 nan 0.000 0.426 109 V N 1.293 121.246 119.914 0.065 0.000 2.358 109 V HA -0.153 3.968 4.120 0.002 0.000 0.246 109 V C 2.320 178.408 176.094 -0.009 0.000 1.047 109 V CA 0.917 63.247 62.300 0.049 0.000 1.035 109 V CB -0.487 31.374 31.823 0.064 0.000 0.658 109 V HN 0.190 nan 8.190 nan 0.000 0.452 110 L N 0.017 121.222 121.223 -0.029 0.000 2.046 110 L HA -0.112 4.229 4.340 0.002 0.000 0.208 110 L C 2.366 179.198 176.870 -0.063 0.000 1.077 110 L CA 1.847 56.646 54.840 -0.067 0.000 0.747 110 L CB -0.584 41.400 42.059 -0.126 0.000 0.896 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 V N -1.093 118.821 119.914 -0.001 0.000 2.332 111 V HA -0.370 3.751 4.120 0.002 0.000 0.248 111 V C 2.665 178.696 176.094 -0.106 0.000 1.055 111 V CA 1.926 64.236 62.300 0.017 0.000 1.038 111 V CB -0.800 31.135 31.823 0.186 0.000 0.651 111 V HN 0.651 nan 8.190 nan 0.000 0.450 112 C N -0.740 118.538 119.300 -0.037 0.000 2.413 112 C HA -0.131 4.330 4.460 0.002 0.000 0.276 112 C C 2.744 177.677 174.990 -0.096 0.000 1.248 112 C CA 0.990 59.977 59.018 -0.051 0.000 1.742 112 C CB -0.907 26.820 27.740 -0.022 0.000 2.017 112 C HN 0.451 nan 8.230 nan 0.000 0.481 113 V N 0.808 120.662 119.914 -0.099 0.000 2.358 113 V HA -0.200 3.921 4.120 0.002 0.000 0.246 113 V C 2.318 178.330 176.094 -0.136 0.000 1.047 113 V CA 1.790 64.042 62.300 -0.080 0.000 1.035 113 V CB -0.569 31.200 31.823 -0.090 0.000 0.658 113 V HN 0.556 nan 8.190 nan 0.000 0.452 114 L N 0.076 121.136 121.223 -0.272 0.000 2.046 114 L HA -0.156 4.185 4.340 0.002 0.000 0.208 114 L C 2.721 179.294 176.870 -0.495 0.000 1.077 114 L CA 1.568 56.196 54.840 -0.353 0.000 0.747 114 L CB -0.813 40.879 42.059 -0.613 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -1.097 121.283 122.820 -0.733 0.000 1.902 115 A HA -0.269 4.051 4.320 0.002 0.000 0.217 115 A C 2.250 179.814 177.584 -0.033 0.000 1.181 115 A CA 1.621 53.437 52.037 -0.369 0.000 0.623 115 A CB -0.926 17.997 19.000 -0.128 0.000 0.818 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 H N -2.236 116.755 119.070 -0.132 0.000 2.357 116 H HA -0.201 4.356 4.556 0.002 0.000 0.301 116 H C 2.167 177.434 175.328 -0.100 0.000 1.082 116 H CA 1.906 57.904 56.048 -0.084 0.000 1.342 116 H CB -0.027 29.688 29.762 -0.080 0.000 1.389 116 H HN 0.695 nan 8.280 nan 0.000 0.511 117 H N -0.670 118.215 119.070 -0.308 0.000 2.363 117 H HA -0.062 4.494 4.556 0.001 0.000 0.301 117 H C 1.326 176.306 175.328 -0.581 0.000 1.074 117 H CA 1.902 57.622 56.048 -0.546 0.000 1.354 117 H CB -0.088 29.273 29.762 -0.669 0.000 1.397 117 H HN 0.265 nan 8.280 nan 0.000 0.516 118 F N -0.706 119.170 119.950 -0.123 0.000 2.731 118 F HA 0.236 4.763 4.527 0.002 0.000 0.298 118 F C 1.926 177.709 175.800 -0.028 0.000 1.106 118 F CA 0.270 58.221 58.000 -0.082 0.000 1.329 118 F CB 0.372 39.398 39.000 0.042 0.000 1.100 118 F HN 0.432 nan 8.300 nan 0.000 0.592 119 G N 2.122 110.993 108.800 0.117 0.000 2.611 119 G HA2 -0.466 3.495 3.960 0.002 0.000 0.301 119 G HA3 -0.466 3.495 3.960 0.002 0.000 0.301 119 G C 1.243 176.245 174.900 0.170 0.000 1.233 119 G CA 0.736 45.900 45.100 0.107 0.000 0.993 119 G HN 0.457 nan 8.290 nan 0.000 0.553 120 K N 0.897 121.367 120.400 0.117 0.000 2.281 120 K HA -0.026 4.295 4.320 0.002 0.000 0.203 120 K C 1.946 178.618 176.600 0.120 0.000 1.046 120 K CA 2.211 58.562 56.287 0.107 0.000 0.938 120 K CB -0.203 32.337 32.500 0.066 0.000 0.737 120 K HN 0.665 nan 8.250 nan 0.000 0.458 121 E N 0.328 120.619 120.200 0.152 0.000 2.274 121 E HA -0.094 4.257 4.350 0.002 0.000 0.194 121 E C 0.013 176.704 176.600 0.152 0.000 0.996 121 E CA 0.317 56.792 56.400 0.125 0.000 0.840 121 E CB -0.064 29.709 29.700 0.122 0.000 0.772 121 E HN 0.258 nan 8.360 nan 0.000 0.491 122 F N 3.160 123.150 119.950 0.066 0.000 2.661 122 F HA 0.048 4.576 4.527 0.002 0.000 0.356 122 F C 0.504 176.338 175.800 0.057 0.000 1.244 122 F CA -0.495 57.540 58.000 0.058 0.000 1.290 122 F CB -0.499 38.561 39.000 0.101 0.000 1.677 122 F HN -0.197 nan 8.300 nan 0.000 0.649 123 T N 1.734 116.223 114.554 -0.108 0.000 2.813 123 T HA 0.198 4.549 4.350 0.002 0.000 0.297 123 T C -1.548 173.044 174.700 -0.180 0.000 1.036 123 T CA -1.433 60.613 62.100 -0.090 0.000 1.044 123 T CB 0.999 69.830 68.868 -0.061 0.000 0.993 123 T HN 0.147 nan 8.240 nan 0.000 0.535 124 P HA -0.050 nan 4.420 nan 0.000 0.214 124 P C -1.428 175.807 177.300 -0.107 0.000 1.163 124 P CA 1.434 64.486 63.100 -0.081 0.000 0.889 124 P CB -1.251 30.432 31.700 -0.029 0.000 0.790 125 P HA -0.085 nan 4.420 nan 0.000 0.218 125 P C 1.602 178.836 177.300 -0.111 0.000 1.149 125 P CA 0.990 64.041 63.100 -0.081 0.000 0.817 125 P CB -0.441 31.223 31.700 -0.060 0.000 0.785 126 V N 0.032 119.843 119.914 -0.172 0.000 2.358 126 V HA -0.246 3.875 4.120 0.002 0.000 0.246 126 V C 2.767 178.699 176.094 -0.270 0.000 1.047 126 V CA 1.839 64.027 62.300 -0.186 0.000 1.035 126 V CB -1.231 30.453 31.823 -0.231 0.000 0.658 126 V HN 0.179 nan 8.190 nan 0.000 0.452 127 Q N 0.285 119.757 119.800 -0.547 0.000 2.061 127 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 127 Q C 2.248 178.229 176.000 -0.031 0.000 0.984 127 Q CA 2.225 57.791 55.803 -0.395 0.000 0.846 127 Q CB -0.324 28.258 28.738 -0.260 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.835 123.626 122.820 -0.049 0.000 1.908 128 A HA -0.164 4.157 4.320 0.002 0.000 0.218 128 A C 2.309 179.898 177.584 0.008 0.000 1.181 128 A CA 1.872 53.907 52.037 -0.003 0.000 0.627 128 A CB -1.078 17.909 19.000 -0.021 0.000 0.818 128 A HN 0.602 nan 8.150 nan 0.000 0.445 129 A N -1.614 121.195 122.820 -0.018 0.000 1.877 129 A HA -0.101 4.220 4.320 0.002 0.000 0.216 129 A C 2.099 179.652 177.584 -0.053 0.000 1.186 129 A CA 1.591 53.592 52.037 -0.061 0.000 0.620 129 A CB -0.811 18.125 19.000 -0.106 0.000 0.822 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.221 120.548 120.300 0.045 0.000 2.293 130 Y HA -0.173 4.378 4.550 0.001 0.000 0.291 130 Y C 2.824 178.803 175.900 0.133 0.000 1.137 130 Y CA 1.599 59.785 58.100 0.143 0.000 1.202 130 Y CB 0.006 38.645 38.460 0.299 0.000 0.990 130 Y HN 0.341 nan 8.280 nan 0.000 0.537 131 Q N 0.407 120.340 119.800 0.222 0.000 2.119 131 Q HA -0.185 4.156 4.340 0.002 0.000 0.201 131 Q C 1.991 178.049 176.000 0.096 0.000 0.972 131 Q CA 1.334 57.230 55.803 0.155 0.000 0.847 131 Q CB -0.243 28.566 28.738 0.117 0.000 0.903 131 Q HN 0.514 nan 8.270 nan 0.000 0.433 132 K N 0.074 120.505 120.400 0.052 0.000 2.057 132 K HA -0.087 4.234 4.320 0.002 0.000 0.207 132 K C 2.245 178.851 176.600 0.010 0.000 1.049 132 K CA 1.169 57.467 56.287 0.018 0.000 0.931 132 K CB -0.113 32.377 32.500 -0.017 0.000 0.714 132 K HN -0.030 nan 8.250 nan 0.000 0.440 133 V N 1.521 121.432 119.914 -0.005 0.000 2.255 133 V HA -0.246 3.875 4.120 0.002 0.000 0.247 133 V C 2.411 178.552 176.094 0.078 0.000 1.051 133 V CA 2.066 64.353 62.300 -0.021 0.000 1.018 133 V CB -0.581 31.185 31.823 -0.095 0.000 0.641 133 V HN 0.279 nan 8.190 nan 0.000 0.445 134 V N -0.789 119.229 119.914 0.172 0.000 2.515 134 V HA -0.103 4.018 4.120 0.002 0.000 0.250 134 V C 2.419 178.568 176.094 0.091 0.000 1.058 134 V CA 1.860 64.275 62.300 0.191 0.000 1.064 134 V CB -1.252 30.684 31.823 0.188 0.000 0.675 134 V HN 0.386 nan 8.190 nan 0.000 0.461 135 A N 1.313 124.173 122.820 0.067 0.000 1.930 135 A HA 0.111 4.432 4.320 0.002 0.000 0.217 135 A C 2.376 179.968 177.584 0.013 0.000 1.175 135 A CA 1.788 53.849 52.037 0.039 0.000 0.627 135 A CB -1.415 17.608 19.000 0.038 0.000 0.815 135 A HN 0.692 nan 8.150 nan 0.000 0.443 136 G N -0.576 108.226 108.800 0.004 0.000 2.402 136 G HA2 -0.078 3.883 3.960 0.002 0.000 0.216 136 G HA3 -0.078 3.883 3.960 0.002 0.000 0.216 136 G C 1.499 176.364 174.900 -0.058 0.000 1.162 136 G CA 1.183 46.272 45.100 -0.019 0.000 0.777 136 G HN 0.294 nan 8.290 nan 0.000 0.539 137 V N 1.576 121.438 119.914 -0.087 0.000 2.343 137 V HA -0.123 3.998 4.120 0.002 0.000 0.247 137 V C 3.330 179.236 176.094 -0.313 0.000 1.051 137 V CA 2.003 64.149 62.300 -0.256 0.000 1.036 137 V CB -0.823 30.878 31.823 -0.203 0.000 0.654 137 V HN 0.468 nan 8.190 nan 0.000 0.451 138 A N 0.365 123.096 122.820 -0.148 0.000 1.902 138 A HA -0.239 4.082 4.320 0.002 0.000 0.217 138 A C 2.074 179.627 177.584 -0.052 0.000 1.181 138 A CA 2.090 54.075 52.037 -0.087 0.000 0.623 138 A CB -0.679 18.353 19.000 0.053 0.000 0.818 138 A HN 0.584 nan 8.150 nan 0.000 0.443 139 N N 0.421 119.104 118.700 -0.029 0.000 2.120 139 N HA -0.101 4.640 4.740 0.002 0.000 0.188 139 N C 1.899 177.420 175.510 0.017 0.000 1.024 139 N CA 1.585 54.641 53.050 0.011 0.000 0.852 139 N CB -0.608 37.888 38.487 0.016 0.000 1.003 139 N HN 0.472 nan 8.380 nan 0.000 0.424 140 A N 1.194 123.989 122.820 -0.042 0.000 1.877 140 A HA -0.047 4.274 4.320 0.002 0.000 0.216 140 A C 2.355 179.939 177.584 -0.000 0.000 1.186 140 A CA 0.932 52.970 52.037 0.001 0.000 0.620 140 A CB -0.828 18.193 19.000 0.035 0.000 0.822 140 A HN 0.231 nan 8.150 nan 0.000 0.443 141 L N -0.960 120.126 121.223 -0.229 0.000 2.191 141 L HA -0.167 4.174 4.340 0.002 0.000 0.212 141 L C 2.727 179.627 176.870 0.051 0.000 1.103 141 L CA 0.888 55.540 54.840 -0.312 0.000 0.769 141 L CB -0.256 41.161 42.059 -1.069 0.000 0.908 141 L HN 0.461 nan 8.230 nan 0.000 0.438 142 A N -2.180 120.705 122.820 0.109 0.000 2.238 142 A HA -0.120 4.200 4.320 0.002 0.000 0.210 142 A C 2.076 179.827 177.584 0.279 0.000 1.179 142 A CA 0.145 52.272 52.037 0.151 0.000 0.827 142 A CB -0.671 18.330 19.000 0.001 0.000 0.856 142 A HN 0.416 nan 8.150 nan 0.000 0.488 143 H N 0.594 119.764 119.070 0.166 0.000 2.387 143 H HA -0.046 4.511 4.556 0.002 0.000 0.299 143 H C 0.632 176.075 175.328 0.192 0.000 1.099 143 H CA 1.395 57.531 56.048 0.147 0.000 1.315 143 H CB 0.262 30.083 29.762 0.097 0.000 1.380 143 H HN 0.206 nan 8.280 nan 0.000 0.513 144 K N 0.546 121.052 120.400 0.176 0.000 2.437 144 K HA 0.012 4.333 4.320 0.002 0.000 0.198 144 K C -0.374 176.314 176.600 0.146 0.000 1.024 144 K CA -0.157 56.185 56.287 0.093 0.000 1.148 144 K CB -0.373 32.195 32.500 0.114 0.000 0.860 144 K HN 0.308 nan 8.250 nan 0.000 0.515 145 Y N 1.427 121.756 120.300 0.047 0.000 2.397 145 Y HA -0.023 4.528 4.550 0.002 0.000 0.335 145 Y C 1.161 177.093 175.900 0.055 0.000 1.213 145 Y CA 0.237 58.350 58.100 0.022 0.000 1.391 145 Y CB 0.525 38.998 38.460 0.023 0.000 1.293 145 Y HN 0.307 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496