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 1xy0_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 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 H N 1.371 120.409 119.070 -0.052 0.000 2.429 2 H HA 0.590 5.147 4.556 0.002 0.000 0.237 2 H C -1.286 174.012 175.328 -0.050 0.000 1.378 2 H CA -0.163 55.859 56.048 -0.045 0.000 1.170 2 H CB 0.187 29.929 29.762 -0.034 0.000 1.671 2 H HN 0.269 nan 8.280 nan 0.000 0.541 3 L N 1.724 122.797 121.223 -0.249 0.000 2.312 3 L HA 0.223 4.564 4.340 0.002 0.000 0.281 3 L C 0.822 177.514 176.870 -0.298 0.000 1.070 3 L CA -0.417 54.264 54.840 -0.265 0.000 0.805 3 L CB 1.757 43.707 42.059 -0.183 0.000 1.174 3 L HN 0.260 nan 8.230 nan 0.000 0.434 4 T N 4.266 118.653 114.554 -0.278 0.000 2.913 4 T HA 0.109 4.460 4.350 0.002 0.000 0.297 4 T C -1.462 173.156 174.700 -0.137 0.000 1.029 4 T CA -0.986 60.992 62.100 -0.204 0.000 1.104 4 T CB 1.209 69.982 68.868 -0.158 0.000 0.964 4 T HN 0.460 nan 8.240 nan 0.000 0.532 5 P HA -0.175 nan 4.420 nan 0.000 0.218 5 P C 1.056 178.312 177.300 -0.073 0.000 1.154 5 P CA 1.367 64.420 63.100 -0.079 0.000 0.872 5 P CB 0.293 31.958 31.700 -0.058 0.000 0.790 6 E N 0.051 120.210 120.200 -0.069 0.000 2.077 6 E HA -0.163 4.188 4.350 0.002 0.000 0.193 6 E C 2.088 178.648 176.600 -0.067 0.000 0.989 6 E CA 1.131 57.497 56.400 -0.057 0.000 0.800 6 E CB -0.751 28.920 29.700 -0.049 0.000 0.746 6 E HN 0.462 nan 8.360 nan 0.000 0.452 7 E N 0.322 120.467 120.200 -0.091 0.000 2.152 7 E HA -0.139 4.212 4.350 0.002 0.000 0.192 7 E C 1.873 178.394 176.600 -0.130 0.000 0.983 7 E CA 0.731 57.065 56.400 -0.110 0.000 0.818 7 E CB -0.008 29.612 29.700 -0.134 0.000 0.758 7 E HN 0.092 nan 8.360 nan 0.000 0.467 8 K N 0.653 120.980 120.400 -0.122 0.000 2.057 8 K HA -0.100 4.221 4.320 0.002 0.000 0.206 8 K C 2.378 178.922 176.600 -0.093 0.000 1.050 8 K CA 1.275 57.488 56.287 -0.124 0.000 0.935 8 K CB -0.103 32.332 32.500 -0.107 0.000 0.715 8 K HN -0.024 nan 8.250 nan 0.000 0.439 9 S N 0.331 115.992 115.700 -0.064 0.000 2.368 9 S HA -0.115 4.356 4.470 0.002 0.000 0.224 9 S C 2.121 176.714 174.600 -0.012 0.000 1.029 9 S CA 1.190 59.371 58.200 -0.032 0.000 0.988 9 S CB -0.248 62.938 63.200 -0.024 0.000 0.838 9 S HN 0.297 nan 8.310 nan 0.000 0.462 10 A N 0.953 123.759 122.820 -0.023 0.000 1.930 10 A HA 0.091 4.412 4.320 0.002 0.000 0.217 10 A C 2.390 180.008 177.584 0.057 0.000 1.175 10 A CA 1.628 53.672 52.037 0.012 0.000 0.627 10 A CB -1.026 17.971 19.000 -0.006 0.000 0.815 10 A HN 0.477 nan 8.150 nan 0.000 0.443 11 V N -0.864 119.011 119.914 -0.064 0.000 2.244 11 V HA -0.219 3.902 4.120 0.002 0.000 0.244 11 V C 2.716 178.868 176.094 0.098 0.000 1.042 11 V CA 2.490 64.675 62.300 -0.191 0.000 1.006 11 V CB -1.258 30.262 31.823 -0.506 0.000 0.641 11 V HN 0.567 nan 8.190 nan 0.000 0.446 12 T N 0.252 114.821 114.554 0.025 0.000 2.624 12 T HA -0.286 4.065 4.350 0.002 0.000 0.268 12 T C 1.909 176.711 174.700 0.170 0.000 1.041 12 T CA 2.134 64.286 62.100 0.088 0.000 1.159 12 T CB -0.436 68.440 68.868 0.013 0.000 0.863 12 T HN 0.577 nan 8.240 nan 0.000 0.434 13 A N 0.896 123.790 122.820 0.122 0.000 1.968 13 A HA 0.091 4.412 4.320 0.002 0.000 0.217 13 A C 2.222 179.882 177.584 0.128 0.000 1.169 13 A CA 0.839 52.943 52.037 0.112 0.000 0.638 13 A CB -0.515 18.527 19.000 0.069 0.000 0.812 13 A HN 0.445 nan 8.150 nan 0.000 0.446 14 L N -1.216 120.106 121.223 0.164 0.000 2.095 14 L HA -0.070 4.271 4.340 0.002 0.000 0.204 14 L C 2.110 179.033 176.870 0.088 0.000 1.080 14 L CA 1.584 56.431 54.840 0.013 0.000 0.759 14 L CB -1.180 40.867 42.059 -0.020 0.000 0.914 14 L HN 0.749 nan 8.230 nan 0.000 0.439 15 W N 1.186 122.552 121.300 0.109 0.000 2.321 15 W HA -0.241 4.420 4.660 0.002 0.000 0.306 15 W C 1.949 178.540 176.519 0.120 0.000 1.217 15 W CA 1.613 59.050 57.345 0.154 0.000 1.257 15 W CB -0.357 29.226 29.460 0.203 0.000 1.145 15 W HN 0.368 nan 8.180 nan 0.000 0.509 16 G N 0.387 109.286 108.800 0.165 0.000 2.462 16 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 16 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 16 G C 1.453 176.364 174.900 0.017 0.000 1.121 16 G CA 0.798 45.943 45.100 0.076 0.000 0.758 16 G HN 0.269 nan 8.290 nan 0.000 0.559 17 K N -0.325 120.104 120.400 0.049 0.000 2.404 17 K HA 0.227 4.548 4.320 0.002 0.000 0.194 17 K C -0.064 176.596 176.600 0.100 0.000 1.023 17 K CA -0.300 56.062 56.287 0.125 0.000 1.094 17 K CB 0.913 33.612 32.500 0.332 0.000 0.841 17 K HN 0.125 nan 8.250 nan 0.000 0.523 18 V N 2.736 122.586 119.914 -0.106 0.000 2.432 18 V HA 0.042 4.163 4.120 0.002 0.000 0.275 18 V C 0.083 175.986 176.094 -0.318 0.000 1.043 18 V CA -0.900 61.224 62.300 -0.294 0.000 0.925 18 V CB 1.114 32.441 31.823 -0.827 0.000 0.985 18 V HN 0.224 nan 8.190 nan 0.000 0.466 19 N N 4.846 123.390 118.700 -0.259 0.000 2.439 19 N HA 0.103 4.844 4.740 0.002 0.000 0.243 19 N C 0.790 176.171 175.510 -0.216 0.000 1.088 19 N CA 0.018 52.954 53.050 -0.191 0.000 0.940 19 N CB 1.575 39.978 38.487 -0.141 0.000 1.180 19 N HN 0.382 nan 8.380 nan 0.000 0.505 20 V N 3.318 123.121 119.914 -0.186 0.000 2.392 20 V HA -0.252 3.869 4.120 0.002 0.000 0.249 20 V C 1.345 177.397 176.094 -0.071 0.000 1.059 20 V CA 1.758 63.986 62.300 -0.119 0.000 1.051 20 V CB -0.412 31.396 31.823 -0.025 0.000 0.658 20 V HN 0.576 nan 8.190 nan 0.000 0.455 21 D N -0.074 120.289 120.400 -0.060 0.000 2.092 21 D HA -0.167 4.474 4.640 0.002 0.000 0.193 21 D C 2.270 178.545 176.300 -0.042 0.000 0.994 21 D CA 1.648 55.625 54.000 -0.038 0.000 0.828 21 D CB -0.165 40.617 40.800 -0.031 0.000 0.963 21 D HN 0.567 nan 8.370 nan 0.000 0.450 22 E N 0.010 120.173 120.200 -0.061 0.000 2.028 22 E HA -0.071 4.280 4.350 0.002 0.000 0.190 22 E C 2.330 178.890 176.600 -0.067 0.000 0.984 22 E CA 0.536 56.910 56.400 -0.045 0.000 0.800 22 E CB 0.005 29.689 29.700 -0.026 0.000 0.758 22 E HN 0.055 nan 8.360 nan 0.000 0.448 23 V N 1.247 121.063 119.914 -0.163 0.000 2.343 23 V HA -0.210 3.912 4.120 0.002 0.000 0.247 23 V C 2.372 178.410 176.094 -0.093 0.000 1.051 23 V CA 2.059 64.238 62.300 -0.200 0.000 1.036 23 V CB -0.998 30.630 31.823 -0.325 0.000 0.654 23 V HN 0.422 nan 8.190 nan 0.000 0.451 24 G N -0.142 108.619 108.800 -0.065 0.000 2.422 24 G HA2 -0.126 3.835 3.960 0.002 0.000 0.218 24 G HA3 -0.126 3.835 3.960 0.002 0.000 0.218 24 G C 1.594 176.479 174.900 -0.025 0.000 1.146 24 G CA 0.897 45.977 45.100 -0.034 0.000 0.769 24 G HN 0.588 nan 8.290 nan 0.000 0.547 25 G N 0.003 108.792 108.800 -0.019 0.000 2.403 25 G HA2 -0.066 3.895 3.960 0.002 0.000 0.216 25 G HA3 -0.066 3.895 3.960 0.002 0.000 0.216 25 G C 1.536 176.433 174.900 -0.004 0.000 1.154 25 G CA 0.957 46.053 45.100 -0.006 0.000 0.784 25 G HN 0.492 nan 8.290 nan 0.000 0.538 26 E N 0.185 120.385 120.200 0.000 0.000 2.072 26 E HA 0.028 4.379 4.350 0.002 0.000 0.190 26 E C 2.857 179.456 176.600 -0.002 0.000 0.982 26 E CA 0.640 57.047 56.400 0.013 0.000 0.803 26 E CB -0.073 29.665 29.700 0.063 0.000 0.755 26 E HN 0.344 nan 8.360 nan 0.000 0.453 27 A N 1.086 123.897 122.820 -0.015 0.000 1.858 27 A HA -0.191 4.130 4.320 0.002 0.000 0.216 27 A C 2.125 179.703 177.584 -0.010 0.000 1.190 27 A CA 1.195 53.220 52.037 -0.020 0.000 0.617 27 A CB -0.726 18.247 19.000 -0.046 0.000 0.827 27 A HN 0.313 nan 8.150 nan 0.000 0.443 28 L N -0.092 121.123 121.223 -0.013 0.000 2.083 28 L HA -0.027 4.314 4.340 0.002 0.000 0.209 28 L C 2.413 179.264 176.870 -0.032 0.000 1.083 28 L CA 2.108 56.939 54.840 -0.015 0.000 0.752 28 L CB -0.720 41.331 42.059 -0.014 0.000 0.899 28 L HN 0.344 nan 8.230 nan 0.000 0.433 29 G N -1.249 107.535 108.800 -0.026 0.000 2.394 29 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 29 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 29 G C 1.754 176.631 174.900 -0.039 0.000 1.165 29 G CA 0.539 45.620 45.100 -0.030 0.000 0.784 29 G HN 0.312 nan 8.290 nan 0.000 0.535 30 R N -0.580 119.897 120.500 -0.037 0.000 2.096 30 R HA -0.007 4.334 4.340 0.002 0.000 0.235 30 R C 2.492 178.756 176.300 -0.061 0.000 1.127 30 R CA 1.102 57.167 56.100 -0.060 0.000 0.968 30 R CB -0.462 29.805 30.300 -0.055 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.003 122.222 121.223 -0.007 0.000 2.012 31 L HA -0.186 4.156 4.340 0.002 0.000 0.210 31 L C 1.927 178.792 176.870 -0.008 0.000 1.073 31 L CA 1.727 56.599 54.840 0.054 0.000 0.748 31 L CB -0.298 41.810 42.059 0.081 0.000 0.891 31 L HN 0.169 nan 8.230 nan 0.000 0.431 32 L N -1.606 119.601 121.223 -0.027 0.000 2.191 32 L HA -0.175 4.167 4.340 0.002 0.000 0.212 32 L C 2.209 179.033 176.870 -0.078 0.000 1.103 32 L CA 0.695 55.515 54.840 -0.032 0.000 0.769 32 L CB -0.383 41.663 42.059 -0.021 0.000 0.908 32 L HN 0.208 nan 8.230 nan 0.000 0.438 33 V N -1.455 118.396 119.914 -0.105 0.000 2.426 33 V HA -0.120 4.001 4.120 0.002 0.000 0.242 33 V C 2.244 178.204 176.094 -0.222 0.000 1.036 33 V CA 0.858 63.081 62.300 -0.128 0.000 1.044 33 V CB 0.411 32.173 31.823 -0.102 0.000 0.688 33 V HN 0.109 nan 8.190 nan 0.000 0.462 34 V N -1.143 118.562 119.914 -0.347 0.000 2.379 34 V HA -0.135 3.986 4.120 0.002 0.000 0.245 34 V C 0.891 176.435 176.094 -0.916 0.000 1.044 34 V CA 1.430 63.343 62.300 -0.645 0.000 1.036 34 V CB -0.569 30.761 31.823 -0.821 0.000 0.664 34 V HN 0.614 nan 8.190 nan 0.000 0.453 35 Y N -0.119 119.941 120.300 -0.401 0.000 2.836 35 Y HA 0.402 4.952 4.550 0.002 0.000 0.359 35 Y C -1.693 173.679 175.900 -0.880 0.000 1.060 35 Y CA -3.236 54.285 58.100 -0.964 0.000 1.161 35 Y CB -0.040 37.778 38.460 -1.069 0.000 1.225 35 Y HN 0.188 nan 8.280 nan 0.000 0.621 36 P HA -0.237 nan 4.420 nan 0.000 0.218 36 P C 1.211 178.488 177.300 -0.040 0.000 1.150 36 P CA 1.908 64.939 63.100 -0.115 0.000 0.841 36 P CB -0.097 31.625 31.700 0.038 0.000 0.784 37 W N 0.139 121.491 121.300 0.087 0.000 2.525 37 W HA -0.053 4.607 4.660 0.002 0.000 0.259 37 W C 1.582 178.124 176.519 0.039 0.000 1.253 37 W CA 1.316 58.682 57.345 0.035 0.000 1.262 37 W CB -2.439 27.032 29.460 0.018 0.000 1.122 37 W HN -0.050 nan 8.180 nan 0.000 0.607 38 T N -1.413 113.026 114.554 -0.192 0.000 3.007 38 T HA -0.186 4.165 4.350 0.002 0.000 0.270 38 T C 1.460 176.281 174.700 0.202 0.000 1.107 38 T CA 1.411 63.563 62.100 0.086 0.000 1.118 38 T CB -0.585 68.332 68.868 0.082 0.000 0.889 38 T HN 0.473 nan 8.240 nan 0.000 0.506 39 Q N 1.090 120.957 119.800 0.113 0.000 2.508 39 Q HA -0.049 4.292 4.340 0.002 0.000 0.214 39 Q C 2.431 178.411 176.000 -0.033 0.000 0.979 39 Q CA 0.763 56.654 55.803 0.145 0.000 0.911 39 Q CB -0.348 28.440 28.738 0.082 0.000 0.969 39 Q HN 0.754 nan 8.270 nan 0.000 0.504 40 R N -0.057 120.308 120.500 -0.225 0.000 2.241 40 R HA -0.107 4.234 4.340 0.002 0.000 0.224 40 R C 0.736 176.656 176.300 -0.633 0.000 1.101 40 R CA 1.198 57.032 56.100 -0.443 0.000 0.995 40 R CB -0.201 29.738 30.300 -0.603 0.000 0.870 40 R HN 0.231 nan 8.270 nan 0.000 0.463 41 F N -0.467 119.188 119.950 -0.491 0.000 2.721 41 F HA 0.298 4.826 4.527 0.002 0.000 0.301 41 F C 0.361 175.481 175.800 -1.133 0.000 1.096 41 F CA -0.305 57.188 58.000 -0.844 0.000 1.308 41 F CB 0.419 38.786 39.000 -1.056 0.000 1.086 41 F HN -0.139 nan 8.300 nan 0.000 0.587 42 F N 0.096 119.903 119.950 -0.238 0.000 2.893 42 F HA 0.291 4.819 4.527 0.002 0.000 0.340 42 F C 1.311 176.947 175.800 -0.274 0.000 1.300 42 F CA -0.458 57.178 58.000 -0.607 0.000 1.227 42 F CB -0.031 38.476 39.000 -0.823 0.000 1.044 42 F HN -0.121 nan 8.300 nan 0.000 0.512 43 E N 0.272 120.448 120.200 -0.040 0.000 2.107 43 E HA -0.146 4.205 4.350 0.002 0.000 0.191 43 E C 2.238 178.909 176.600 0.119 0.000 0.982 43 E CA 1.464 57.884 56.400 0.033 0.000 0.809 43 E CB -0.148 29.551 29.700 -0.002 0.000 0.756 43 E HN 0.439 nan 8.360 nan 0.000 0.459 44 S N -0.138 115.663 115.700 0.169 0.000 2.547 44 S HA -0.000 4.471 4.470 0.002 0.000 0.235 44 S C 1.762 176.610 174.600 0.414 0.000 0.980 44 S CA 0.218 58.569 58.200 0.251 0.000 0.941 44 S CB -0.659 62.687 63.200 0.243 0.000 0.763 44 S HN 0.202 nan 8.310 nan 0.000 0.532 45 F N 1.858 121.868 119.950 0.100 0.000 2.367 45 F HA 0.309 4.837 4.527 0.002 0.000 0.298 45 F C 2.075 177.907 175.800 0.053 0.000 1.094 45 F CA 0.160 58.208 58.000 0.081 0.000 1.409 45 F CB 0.036 39.093 39.000 0.095 0.000 1.064 45 F HN 0.600 nan 8.300 nan 0.000 0.528 46 G N 0.222 109.167 108.800 0.240 0.000 2.348 46 G HA2 -0.222 3.739 3.960 0.002 0.000 0.199 46 G HA3 -0.222 3.739 3.960 0.002 0.000 0.199 46 G C -1.464 173.501 174.900 0.109 0.000 1.235 46 G CA -0.435 44.747 45.100 0.137 0.000 1.264 46 G HN 0.065 nan 8.290 nan 0.000 0.543 47 D N 1.451 121.901 120.400 0.082 0.000 2.352 47 D HA 0.572 5.213 4.640 0.002 0.000 0.245 47 D C 1.110 177.447 176.300 0.062 0.000 1.224 47 D CA -0.023 54.014 54.000 0.060 0.000 0.879 47 D CB 0.286 41.111 40.800 0.042 0.000 1.057 47 D HN 0.426 nan 8.370 nan 0.000 0.491 48 L N 2.531 123.789 121.223 0.058 0.000 3.122 48 L HA 0.181 4.522 4.340 0.002 0.000 0.274 48 L C 1.767 178.655 176.870 0.031 0.000 1.222 48 L CA -0.241 54.629 54.840 0.049 0.000 1.028 48 L CB 0.379 42.478 42.059 0.066 0.000 1.386 48 L HN 0.202 nan 8.230 nan 0.000 0.578 49 S N 0.015 115.731 115.700 0.028 0.000 2.419 49 S HA -0.081 4.391 4.470 0.002 0.000 0.235 49 S C 1.057 175.664 174.600 0.011 0.000 1.019 49 S CA 1.652 59.863 58.200 0.020 0.000 0.982 49 S CB -0.240 62.971 63.200 0.019 0.000 0.789 49 S HN 0.699 nan 8.310 nan 0.000 0.490 50 T N -2.914 111.644 114.554 0.008 0.000 2.883 50 T HA 0.441 4.792 4.350 0.002 0.000 0.301 50 T C -2.830 171.866 174.700 -0.007 0.000 1.158 50 T CA -1.869 60.230 62.100 -0.001 0.000 1.007 50 T CB 1.780 70.648 68.868 -0.000 0.000 1.186 50 T HN -0.305 nan 8.240 nan 0.000 0.499 51 P HA -0.143 nan 4.420 nan 0.000 0.215 51 P C 1.181 178.471 177.300 -0.017 0.000 1.163 51 P CA 1.484 64.569 63.100 -0.025 0.000 0.894 51 P CB -0.043 31.637 31.700 -0.033 0.000 0.791 52 D N -0.186 120.206 120.400 -0.013 0.000 2.133 52 D HA -0.191 4.450 4.640 0.002 0.000 0.195 52 D C 1.887 178.186 176.300 -0.002 0.000 0.997 52 D CA 1.731 55.726 54.000 -0.009 0.000 0.840 52 D CB -0.790 40.006 40.800 -0.008 0.000 0.947 52 D HN 0.161 nan 8.370 nan 0.000 0.452 53 A N 0.920 123.741 122.820 0.003 0.000 2.015 53 A HA -0.037 4.284 4.320 0.002 0.000 0.219 53 A C 2.572 180.166 177.584 0.018 0.000 1.163 53 A CA 0.811 52.855 52.037 0.012 0.000 0.646 53 A CB -0.437 18.573 19.000 0.017 0.000 0.806 53 A HN 0.155 nan 8.150 nan 0.000 0.448 54 V N -0.221 119.700 119.914 0.011 0.000 2.331 54 V HA -0.187 3.934 4.120 0.002 0.000 0.242 54 V C 2.565 178.664 176.094 0.009 0.000 1.034 54 V CA 1.704 64.012 62.300 0.014 0.000 1.027 54 V CB -0.607 31.216 31.823 0.000 0.000 0.667 54 V HN 0.466 nan 8.190 nan 0.000 0.457 55 M N 0.801 120.400 119.600 -0.003 0.000 2.202 55 M HA -0.099 4.382 4.480 0.002 0.000 0.262 55 M C 2.157 178.457 176.300 -0.000 0.000 1.063 55 M CA 2.021 57.318 55.300 -0.005 0.000 1.097 55 M CB -1.844 30.749 32.600 -0.011 0.000 1.382 55 M HN 0.444 nan 8.290 nan 0.000 0.413 56 G N -0.065 108.737 108.800 0.002 0.000 2.453 56 G HA2 -0.120 3.841 3.960 0.002 0.000 0.215 56 G HA3 -0.120 3.841 3.960 0.002 0.000 0.215 56 G C 0.842 175.744 174.900 0.004 0.000 1.147 56 G CA -0.186 44.914 45.100 0.001 0.000 0.802 56 G HN 0.446 nan 8.290 nan 0.000 0.535 57 N N 1.788 120.496 118.700 0.014 0.000 2.414 57 N HA 0.024 4.765 4.740 0.002 0.000 0.268 57 N C -1.138 174.371 175.510 -0.001 0.000 1.286 57 N CA -1.099 51.961 53.050 0.018 0.000 0.896 57 N CB 1.781 40.300 38.487 0.054 0.000 1.093 57 N HN 0.070 nan 8.380 nan 0.000 0.480 58 P HA -0.083 nan 4.420 nan 0.000 0.225 58 P C 0.799 178.048 177.300 -0.086 0.000 1.156 58 P CA 0.990 64.065 63.100 -0.042 0.000 0.787 58 P CB 0.466 32.142 31.700 -0.042 0.000 0.802 59 K N -0.261 120.049 120.400 -0.149 0.000 2.155 59 K HA -0.022 4.299 4.320 0.002 0.000 0.203 59 K C 2.036 178.454 176.600 -0.303 0.000 1.052 59 K CA 0.812 56.865 56.287 -0.391 0.000 0.948 59 K CB -0.342 31.747 32.500 -0.685 0.000 0.728 59 K HN -0.001 nan 8.250 nan 0.000 0.448 60 V N 1.248 121.151 119.914 -0.020 0.000 2.283 60 V HA -0.221 3.900 4.120 0.002 0.000 0.243 60 V C 1.918 178.054 176.094 0.071 0.000 1.039 60 V CA 1.669 64.048 62.300 0.132 0.000 1.016 60 V CB -0.224 31.661 31.823 0.104 0.000 0.650 60 V HN 0.199 nan 8.190 nan 0.000 0.449 61 K N 0.570 120.982 120.400 0.021 0.000 2.063 61 K HA -0.135 4.186 4.320 0.002 0.000 0.208 61 K C 2.151 178.759 176.600 0.014 0.000 1.048 61 K CA 1.718 58.011 56.287 0.009 0.000 0.928 61 K CB -0.621 31.876 32.500 -0.005 0.000 0.713 61 K HN 0.481 nan 8.250 nan 0.000 0.442 62 A N -0.217 122.606 122.820 0.005 0.000 1.968 62 A HA -0.160 4.162 4.320 0.002 0.000 0.217 62 A C 1.959 179.582 177.584 0.065 0.000 1.169 62 A CA 1.607 53.651 52.037 0.012 0.000 0.638 62 A CB -0.623 18.364 19.000 -0.021 0.000 0.812 62 A HN 0.401 nan 8.150 nan 0.000 0.446 63 H N -0.229 118.847 119.070 0.011 0.000 2.395 63 H HA 0.037 4.594 4.556 0.002 0.000 0.299 63 H C 2.139 177.519 175.328 0.086 0.000 1.070 63 H CA 1.521 57.630 56.048 0.101 0.000 1.356 63 H CB -0.462 29.451 29.762 0.253 0.000 1.401 63 H HN 0.331 nan 8.280 nan 0.000 0.524 64 G N 0.475 109.282 108.800 0.012 0.000 2.440 64 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 64 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 64 G C 1.708 176.583 174.900 -0.040 0.000 1.154 64 G CA 0.762 45.841 45.100 -0.035 0.000 0.767 64 G HN 0.402 nan 8.290 nan 0.000 0.552 65 K N 0.560 120.950 120.400 -0.017 0.000 2.155 65 K HA -0.021 4.300 4.320 0.002 0.000 0.203 65 K C 2.378 178.987 176.600 0.014 0.000 1.052 65 K CA 1.269 57.558 56.287 0.004 0.000 0.948 65 K CB -0.138 32.367 32.500 0.009 0.000 0.728 65 K HN 0.318 nan 8.250 nan 0.000 0.448 66 K N 0.298 120.686 120.400 -0.020 0.000 2.062 66 K HA -0.060 4.261 4.320 0.002 0.000 0.205 66 K C 1.900 178.496 176.600 -0.007 0.000 1.051 66 K CA 0.854 57.137 56.287 -0.007 0.000 0.941 66 K CB 0.139 32.632 32.500 -0.010 0.000 0.719 66 K HN -0.069 nan 8.250 nan 0.000 0.440 67 V N 1.419 121.274 119.914 -0.098 0.000 2.270 67 V HA -0.225 3.897 4.120 0.002 0.000 0.245 67 V C 2.260 178.413 176.094 0.098 0.000 1.043 67 V CA 1.359 63.644 62.300 -0.025 0.000 1.014 67 V CB -0.283 31.471 31.823 -0.116 0.000 0.645 67 V HN 0.403 nan 8.190 nan 0.000 0.447 68 L N 0.221 121.500 121.223 0.093 0.000 2.275 68 L HA -0.064 4.277 4.340 0.002 0.000 0.215 68 L C 2.438 179.501 176.870 0.322 0.000 1.119 68 L CA 1.793 56.758 54.840 0.208 0.000 0.790 68 L CB -1.456 40.684 42.059 0.136 0.000 0.919 68 L HN 0.490 nan 8.230 nan 0.000 0.443 69 G N -0.239 108.686 108.800 0.208 0.000 2.484 69 G HA2 -0.285 3.676 3.960 0.002 0.000 0.215 69 G HA3 -0.285 3.676 3.960 0.002 0.000 0.215 69 G C 1.752 176.791 174.900 0.230 0.000 1.219 69 G CA 0.931 46.150 45.100 0.198 0.000 0.791 69 G HN 0.465 nan 8.290 nan 0.000 0.550 70 A N 0.312 123.260 122.820 0.214 0.000 1.917 70 A HA -0.038 4.284 4.320 0.002 0.000 0.219 70 A C 2.228 180.015 177.584 0.339 0.000 1.182 70 A CA 1.853 54.032 52.037 0.237 0.000 0.633 70 A CB -0.650 18.505 19.000 0.259 0.000 0.819 70 A HN 0.479 nan 8.150 nan 0.000 0.448 71 F N 0.657 120.730 119.950 0.205 0.000 2.069 71 F HA -0.175 4.353 4.527 0.002 0.000 0.298 71 F C 2.720 178.596 175.800 0.127 0.000 1.113 71 F CA 2.019 60.122 58.000 0.172 0.000 1.214 71 F CB -0.494 38.553 39.000 0.077 0.000 0.978 71 F HN 0.229 nan 8.300 nan 0.000 0.474 72 S N 0.157 116.107 115.700 0.418 0.000 2.365 72 S HA -0.256 4.215 4.470 0.002 0.000 0.225 72 S C 1.716 176.386 174.600 0.117 0.000 1.039 72 S CA 2.030 60.441 58.200 0.352 0.000 1.033 72 S CB -0.676 62.892 63.200 0.614 0.000 0.887 72 S HN 0.533 nan 8.310 nan 0.000 0.447 73 D N 0.347 120.817 120.400 0.117 0.000 2.219 73 D HA 0.010 4.651 4.640 0.002 0.000 0.205 73 D C 1.974 178.268 176.300 -0.010 0.000 0.970 73 D CA 1.084 55.116 54.000 0.054 0.000 0.851 73 D CB -0.894 39.924 40.800 0.030 0.000 0.943 73 D HN 0.542 nan 8.370 nan 0.000 0.488 74 G N 0.386 109.130 108.800 -0.094 0.000 2.448 74 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 74 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 74 G C 1.532 176.353 174.900 -0.132 0.000 1.135 74 G CA -0.042 44.968 45.100 -0.149 0.000 0.784 74 G HN 0.273 nan 8.290 nan 0.000 0.543 75 L N 0.550 121.617 121.223 -0.260 0.000 2.622 75 L HA 0.130 4.471 4.340 0.002 0.000 0.233 75 L C 2.754 179.521 176.870 -0.172 0.000 1.156 75 L CA 0.443 55.097 54.840 -0.310 0.000 0.866 75 L CB 0.014 41.774 42.059 -0.499 0.000 0.980 75 L HN 0.304 nan 8.230 nan 0.000 0.448 76 A N -1.558 121.211 122.820 -0.084 0.000 2.267 76 A HA 0.044 4.365 4.320 0.002 0.000 0.213 76 A C 0.476 177.797 177.584 -0.439 0.000 1.192 76 A CA 0.172 52.094 52.037 -0.193 0.000 0.851 76 A CB -0.284 18.616 19.000 -0.166 0.000 0.881 76 A HN 0.470 nan 8.150 nan 0.000 0.494 77 H N -1.317 117.661 119.070 -0.153 0.000 2.676 77 H HA 0.306 4.863 4.556 0.002 0.000 0.238 77 H C 0.576 175.826 175.328 -0.130 0.000 1.276 77 H CA -0.652 55.311 56.048 -0.141 0.000 0.983 77 H CB 0.139 29.797 29.762 -0.173 0.000 2.000 77 H HN 0.151 nan 8.280 nan 0.000 0.584 78 L N 0.753 121.938 121.223 -0.062 0.000 2.349 78 L HA -0.107 4.234 4.340 0.002 0.000 0.220 78 L C 0.852 177.688 176.870 -0.057 0.000 1.130 78 L CA 1.556 56.346 54.840 -0.084 0.000 0.791 78 L CB -0.083 41.898 42.059 -0.130 0.000 0.918 78 L HN 0.438 nan 8.230 nan 0.000 0.444 79 D N -1.815 118.559 120.400 -0.044 0.000 2.349 79 D HA 0.036 4.677 4.640 0.002 0.000 0.214 79 D C 0.403 176.691 176.300 -0.020 0.000 1.063 79 D CA 0.258 54.238 54.000 -0.034 0.000 0.847 79 D CB 0.201 40.977 40.800 -0.040 0.000 0.933 79 D HN 0.234 nan 8.370 nan 0.000 0.513 80 N N 0.462 119.157 118.700 -0.007 0.000 2.679 80 N HA 0.081 4.823 4.740 0.002 0.000 0.240 80 N C 0.607 176.107 175.510 -0.017 0.000 1.537 80 N CA -0.021 53.021 53.050 -0.014 0.000 0.793 80 N CB -0.042 38.439 38.487 -0.009 0.000 1.391 80 N HN -0.154 nan 8.380 nan 0.000 0.524 81 L N 0.086 121.313 121.223 0.006 0.000 2.141 81 L HA -0.038 4.303 4.340 0.002 0.000 0.209 81 L C 2.120 179.058 176.870 0.113 0.000 1.094 81 L CA 0.991 55.886 54.840 0.092 0.000 0.763 81 L CB -0.095 42.029 42.059 0.109 0.000 0.908 81 L HN 0.297 nan 8.230 nan 0.000 0.437 82 K N 0.240 120.642 120.400 0.003 0.000 2.002 82 K HA -0.127 4.194 4.320 0.002 0.000 0.209 82 K C 2.079 178.669 176.600 -0.017 0.000 1.048 82 K CA 1.560 57.814 56.287 -0.056 0.000 0.930 82 K CB -0.499 31.852 32.500 -0.247 0.000 0.714 82 K HN 0.341 nan 8.250 nan 0.000 0.438 83 G N -0.760 108.011 108.800 -0.047 0.000 2.448 83 G HA2 -0.166 3.796 3.960 0.002 0.000 0.218 83 G HA3 -0.166 3.796 3.960 0.002 0.000 0.218 83 G C 1.336 176.166 174.900 -0.116 0.000 1.135 83 G CA 1.056 46.129 45.100 -0.046 0.000 0.784 83 G HN 0.256 nan 8.290 nan 0.000 0.543 84 T N 0.614 115.041 114.554 -0.212 0.000 2.821 84 T HA -0.001 4.350 4.350 0.002 0.000 0.267 84 T C 1.419 175.784 174.700 -0.558 0.000 1.046 84 T CA 0.655 62.451 62.100 -0.505 0.000 1.139 84 T CB -0.233 68.164 68.868 -0.784 0.000 0.871 84 T HN 0.304 nan 8.240 nan 0.000 0.454 85 F N 0.474 120.367 119.950 -0.094 0.000 2.639 85 F HA 0.527 5.055 4.527 0.002 0.000 0.302 85 F C 1.982 177.785 175.800 0.005 0.000 1.097 85 F CA -0.614 57.349 58.000 -0.061 0.000 1.294 85 F CB -0.224 38.720 39.000 -0.094 0.000 1.027 85 F HN 0.065 nan 8.300 nan 0.000 0.550 86 A N 0.326 123.230 122.820 0.141 0.000 1.892 86 A HA -0.208 4.114 4.320 0.002 0.000 0.218 86 A C 2.262 179.917 177.584 0.117 0.000 1.188 86 A CA 2.631 54.758 52.037 0.151 0.000 0.631 86 A CB -1.120 17.947 19.000 0.111 0.000 0.822 86 A HN 0.334 nan 8.150 nan 0.000 0.447 87 T N -0.421 114.178 114.554 0.077 0.000 2.904 87 T HA -0.042 4.309 4.350 0.002 0.000 0.267 87 T C 1.737 176.499 174.700 0.103 0.000 1.059 87 T CA 1.221 63.358 62.100 0.063 0.000 1.137 87 T CB -0.252 68.634 68.868 0.029 0.000 0.879 87 T HN 0.190 nan 8.240 nan 0.000 0.467 88 L N 1.255 122.573 121.223 0.157 0.000 2.093 88 L HA 0.097 4.438 4.340 0.002 0.000 0.208 88 L C 2.675 179.741 176.870 0.327 0.000 1.085 88 L CA 1.287 56.285 54.840 0.263 0.000 0.755 88 L CB -0.929 41.320 42.059 0.317 0.000 0.904 88 L HN 0.204 nan 8.230 nan 0.000 0.435 89 S N -0.868 114.975 115.700 0.238 0.000 2.368 89 S HA -0.168 4.303 4.470 0.002 0.000 0.224 89 S C 1.809 176.502 174.600 0.155 0.000 1.029 89 S CA 1.335 59.683 58.200 0.248 0.000 0.988 89 S CB -0.135 63.218 63.200 0.255 0.000 0.838 89 S HN 0.598 nan 8.310 nan 0.000 0.462 90 E N 0.452 120.705 120.200 0.088 0.000 2.106 90 E HA -0.118 4.233 4.350 0.002 0.000 0.192 90 E C 2.087 178.666 176.600 -0.036 0.000 0.984 90 E CA 1.037 57.438 56.400 0.001 0.000 0.806 90 E CB -0.276 29.429 29.700 0.008 0.000 0.750 90 E HN 0.406 nan 8.360 nan 0.000 0.458 91 L N 0.638 121.871 121.223 0.016 0.000 2.046 91 L HA -0.167 4.175 4.340 0.002 0.000 0.208 91 L C 2.030 178.836 176.870 -0.107 0.000 1.077 91 L CA 1.903 56.715 54.840 -0.046 0.000 0.747 91 L CB -0.254 41.789 42.059 -0.027 0.000 0.896 91 L HN 0.059 nan 8.230 nan 0.000 0.432 92 H N -2.352 116.719 119.070 0.003 0.000 2.423 92 H HA -0.165 4.393 4.556 0.002 0.000 0.297 92 H C 2.290 177.566 175.328 -0.087 0.000 1.075 92 H CA 1.711 57.811 56.048 0.087 0.000 1.342 92 H CB -0.318 29.689 29.762 0.408 0.000 1.395 92 H HN 0.537 nan 8.280 nan 0.000 0.530 93 C N 0.344 119.435 119.300 -0.348 0.000 2.675 93 C HA -0.091 4.370 4.460 0.002 0.000 0.285 93 C C 2.253 176.970 174.990 -0.456 0.000 1.282 93 C CA 1.000 59.562 59.018 -0.761 0.000 1.708 93 C CB -0.460 26.585 27.740 -1.158 0.000 2.134 93 C HN 0.559 nan 8.230 nan 0.000 0.494 94 D N 0.092 120.289 120.400 -0.337 0.000 2.219 94 D HA -0.053 4.588 4.640 0.002 0.000 0.205 94 D C 2.014 178.098 176.300 -0.360 0.000 0.970 94 D CA 1.258 55.111 54.000 -0.245 0.000 0.851 94 D CB -0.178 40.586 40.800 -0.060 0.000 0.943 94 D HN 0.458 nan 8.370 nan 0.000 0.488 95 K N -0.643 119.542 120.400 -0.357 0.000 2.344 95 K HA 0.289 4.610 4.320 0.002 0.000 0.200 95 K C 1.925 178.323 176.600 -0.336 0.000 1.132 95 K CA 0.104 56.221 56.287 -0.284 0.000 0.935 95 K CB 0.326 32.739 32.500 -0.145 0.000 1.089 95 K HN -0.018 nan 8.250 nan 0.000 0.496 96 L N 0.214 121.252 121.223 -0.307 0.000 2.477 96 L HA 0.120 4.461 4.340 0.002 0.000 0.220 96 L C -0.322 176.522 176.870 -0.044 0.000 1.106 96 L CA 0.049 54.790 54.840 -0.165 0.000 0.851 96 L CB -0.376 41.576 42.059 -0.177 0.000 0.994 96 L HN 0.386 nan 8.230 nan 0.000 0.462 97 H N -0.086 119.011 119.070 0.046 0.000 2.677 97 H HA -0.106 4.451 4.556 0.002 0.000 0.321 97 H C -0.434 174.997 175.328 0.171 0.000 1.171 97 H CA 0.180 56.288 56.048 0.101 0.000 1.139 97 H CB -1.849 27.972 29.762 0.099 0.000 1.515 97 H HN 0.048 nan 8.280 nan 0.000 0.423 98 V N 1.388 121.400 119.914 0.162 0.000 2.370 98 V HA 0.071 4.193 4.120 0.002 0.000 0.279 98 V C 0.883 176.970 176.094 -0.012 0.000 1.029 98 V CA -0.692 61.547 62.300 -0.102 0.000 0.870 98 V CB 1.963 33.625 31.823 -0.268 0.000 0.984 98 V HN 0.316 nan 8.190 nan 0.000 0.451 99 D N 7.015 127.393 120.400 -0.036 0.000 2.417 99 D HA 0.157 4.798 4.640 0.002 0.000 0.250 99 D C -1.618 174.387 176.300 -0.492 0.000 1.166 99 D CA -1.868 52.056 54.000 -0.127 0.000 0.881 99 D CB 1.845 42.659 40.800 0.023 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.467 100 P HA -0.140 nan 4.420 nan 0.000 0.226 100 P C 0.855 177.843 177.300 -0.520 0.000 1.146 100 P CA 0.763 63.368 63.100 -0.824 0.000 0.773 100 P CB 0.288 31.683 31.700 -0.507 0.000 0.772 101 E N 0.298 120.304 120.200 -0.324 0.000 2.153 101 E HA -0.192 4.160 4.350 0.002 0.000 0.194 101 E C 1.506 178.004 176.600 -0.171 0.000 0.988 101 E CA 1.517 57.817 56.400 -0.167 0.000 0.811 101 E CB -1.078 28.576 29.700 -0.077 0.000 0.746 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -0.957 117.580 118.700 -0.272 0.000 2.205 102 N HA -0.142 4.599 4.740 0.002 0.000 0.186 102 N C 1.145 176.582 175.510 -0.123 0.000 1.015 102 N CA 1.223 54.151 53.050 -0.204 0.000 0.862 102 N CB -0.201 38.124 38.487 -0.269 0.000 0.986 102 N HN 0.146 nan 8.380 nan 0.000 0.429 103 F N 0.971 120.869 119.950 -0.088 0.000 2.171 103 F HA -0.019 4.509 4.527 0.002 0.000 0.300 103 F C 2.219 177.974 175.800 -0.076 0.000 1.090 103 F CA 0.825 58.762 58.000 -0.104 0.000 1.293 103 F CB -0.585 38.323 39.000 -0.154 0.000 1.013 103 F HN -0.058 nan 8.300 nan 0.000 0.486 104 R N 0.066 120.612 120.500 0.078 0.000 2.073 104 R HA -0.055 4.287 4.340 0.002 0.000 0.229 104 R C 2.275 178.568 176.300 -0.010 0.000 1.120 104 R CA 0.972 57.089 56.100 0.028 0.000 0.967 104 R CB -0.607 29.692 30.300 -0.003 0.000 0.862 104 R HN 0.265 nan 8.270 nan 0.000 0.436 105 L N 0.337 121.517 121.223 -0.072 0.000 2.017 105 L HA -0.205 4.136 4.340 0.002 0.000 0.208 105 L C 2.368 179.218 176.870 -0.033 0.000 1.073 105 L CA 0.928 55.672 54.840 -0.161 0.000 0.745 105 L CB -0.502 41.362 42.059 -0.324 0.000 0.894 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N 0.296 121.529 121.223 0.016 0.000 2.046 106 L HA -0.083 4.258 4.340 0.002 0.000 0.208 106 L C 2.386 179.269 176.870 0.021 0.000 1.077 106 L CA 2.104 56.968 54.840 0.040 0.000 0.747 106 L CB -1.045 41.053 42.059 0.066 0.000 0.896 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 G N -0.581 108.239 108.800 0.033 0.000 2.476 107 G HA2 -0.363 3.599 3.960 0.002 0.000 0.218 107 G HA3 -0.363 3.599 3.960 0.002 0.000 0.218 107 G C 1.465 176.399 174.900 0.056 0.000 1.164 107 G CA 1.015 46.139 45.100 0.041 0.000 0.768 107 G HN 0.460 nan 8.290 nan 0.000 0.560 108 N N 0.206 118.942 118.700 0.060 0.000 2.120 108 N HA -0.089 4.653 4.740 0.002 0.000 0.188 108 N C 2.370 177.932 175.510 0.087 0.000 1.024 108 N CA 1.092 54.192 53.050 0.084 0.000 0.852 108 N CB -0.597 37.938 38.487 0.080 0.000 1.003 108 N HN 0.192 nan 8.380 nan 0.000 0.424 109 V N 1.485 121.450 119.914 0.086 0.000 2.287 109 V HA -0.198 3.923 4.120 0.002 0.000 0.248 109 V C 2.398 178.506 176.094 0.022 0.000 1.053 109 V CA 1.108 63.452 62.300 0.073 0.000 1.027 109 V CB -0.593 31.283 31.823 0.089 0.000 0.646 109 V HN 0.213 nan 8.190 nan 0.000 0.447 110 L N 0.282 121.502 121.223 -0.005 0.000 1.990 110 L HA -0.182 4.159 4.340 0.002 0.000 0.213 110 L C 2.368 179.216 176.870 -0.036 0.000 1.072 110 L CA 2.113 56.921 54.840 -0.052 0.000 0.755 110 L CB -0.694 41.283 42.059 -0.137 0.000 0.889 110 L HN 0.164 nan 8.230 nan 0.000 0.432 111 V N -1.331 118.600 119.914 0.028 0.000 2.490 111 V HA -0.336 3.785 4.120 0.002 0.000 0.250 111 V C 2.617 178.699 176.094 -0.019 0.000 1.061 111 V CA 1.765 64.102 62.300 0.061 0.000 1.064 111 V CB -0.910 31.042 31.823 0.215 0.000 0.670 111 V HN 0.655 nan 8.190 nan 0.000 0.461 112 C N -0.888 118.422 119.300 0.016 0.000 2.457 112 C HA -0.050 4.412 4.460 0.002 0.000 0.278 112 C C 2.737 177.717 174.990 -0.016 0.000 1.309 112 C CA 0.547 59.571 59.018 0.011 0.000 1.735 112 C CB -0.640 27.111 27.740 0.018 0.000 1.992 112 C HN 0.441 nan 8.230 nan 0.000 0.493 113 V N 1.092 120.996 119.914 -0.016 0.000 2.295 113 V HA -0.212 3.909 4.120 0.002 0.000 0.246 113 V C 2.341 178.457 176.094 0.037 0.000 1.049 113 V CA 1.811 64.146 62.300 0.059 0.000 1.024 113 V CB -0.601 31.238 31.823 0.027 0.000 0.648 113 V HN 0.546 nan 8.190 nan 0.000 0.447 114 L N 0.056 121.163 121.223 -0.193 0.000 2.083 114 L HA -0.176 4.166 4.340 0.002 0.000 0.209 114 L C 2.689 179.259 176.870 -0.501 0.000 1.083 114 L CA 1.607 56.223 54.840 -0.374 0.000 0.752 114 L CB -0.776 40.834 42.059 -0.748 0.000 0.899 114 L HN 0.374 nan 8.230 nan 0.000 0.433 115 A N -0.836 121.608 122.820 -0.626 0.000 1.930 115 A HA -0.264 4.058 4.320 0.002 0.000 0.217 115 A C 2.124 179.723 177.584 0.026 0.000 1.175 115 A CA 1.622 53.497 52.037 -0.269 0.000 0.627 115 A CB -0.720 18.293 19.000 0.022 0.000 0.815 115 A HN 0.470 nan 8.150 nan 0.000 0.443 116 H N -0.598 118.431 119.070 -0.069 0.000 2.319 116 H HA -0.151 4.406 4.556 0.002 0.000 0.299 116 H C 1.989 177.242 175.328 -0.125 0.000 1.092 116 H CA 2.262 58.271 56.048 -0.066 0.000 1.302 116 H CB -0.372 29.356 29.762 -0.056 0.000 1.373 116 H HN 0.639 nan 8.280 nan 0.000 0.497 117 H N -1.526 117.405 119.070 -0.232 0.000 2.333 117 H HA -0.074 4.483 4.556 0.002 0.000 0.302 117 H C 1.323 176.387 175.328 -0.441 0.000 1.075 117 H CA 1.544 57.336 56.048 -0.427 0.000 1.348 117 H CB -0.084 29.372 29.762 -0.511 0.000 1.393 117 H HN 0.378 nan 8.280 nan 0.000 0.509 118 F N 0.301 120.238 119.950 -0.022 0.000 2.727 118 F HA 0.179 4.707 4.527 0.002 0.000 0.302 118 F C 1.984 177.813 175.800 0.048 0.000 1.097 118 F CA 0.344 58.353 58.000 0.015 0.000 1.330 118 F CB -0.047 38.986 39.000 0.055 0.000 1.084 118 F HN 0.205 nan 8.300 nan 0.000 0.578 119 G N 2.131 111.026 108.800 0.157 0.000 2.700 119 G HA2 -0.488 3.473 3.960 0.002 0.000 0.350 119 G HA3 -0.488 3.473 3.960 0.002 0.000 0.350 119 G C 1.613 176.629 174.900 0.194 0.000 1.250 119 G CA 1.379 46.559 45.100 0.133 0.000 0.978 119 G HN 0.408 nan 8.290 nan 0.000 0.551 120 K N 0.260 120.744 120.400 0.141 0.000 2.052 120 K HA -0.223 4.098 4.320 0.002 0.000 0.215 120 K C 2.254 178.948 176.600 0.157 0.000 1.053 120 K CA 2.085 58.447 56.287 0.125 0.000 0.934 120 K CB -0.390 32.163 32.500 0.089 0.000 0.717 120 K HN 0.600 nan 8.250 nan 0.000 0.450 121 E N 0.159 120.481 120.200 0.203 0.000 2.209 121 E HA -0.133 4.218 4.350 0.002 0.000 0.196 121 E C 0.044 176.774 176.600 0.217 0.000 0.993 121 E CA 0.472 56.995 56.400 0.205 0.000 0.819 121 E CB -0.026 29.840 29.700 0.277 0.000 0.745 121 E HN 0.224 nan 8.360 nan 0.000 0.477 122 F N 2.017 122.020 119.950 0.088 0.000 2.573 122 F HA 0.098 4.626 4.527 0.002 0.000 0.349 122 F C 0.249 176.084 175.800 0.058 0.000 1.213 122 F CA -0.415 57.617 58.000 0.052 0.000 1.300 122 F CB -0.438 38.612 39.000 0.083 0.000 1.661 122 F HN -0.206 nan 8.300 nan 0.000 0.616 123 T N 1.544 116.047 114.554 -0.085 0.000 2.813 123 T HA 0.216 4.568 4.350 0.002 0.000 0.297 123 T C -1.572 173.012 174.700 -0.192 0.000 1.036 123 T CA -1.481 60.567 62.100 -0.086 0.000 1.044 123 T CB 1.216 70.059 68.868 -0.042 0.000 0.993 123 T HN 0.157 nan 8.240 nan 0.000 0.535 124 P HA -0.048 nan 4.420 nan 0.000 0.216 124 P C -1.463 175.767 177.300 -0.117 0.000 1.157 124 P CA 1.457 64.499 63.100 -0.096 0.000 0.880 124 P CB -1.267 30.410 31.700 -0.038 0.000 0.791 125 P HA -0.082 nan 4.420 nan 0.000 0.218 125 P C 1.548 178.783 177.300 -0.108 0.000 1.149 125 P CA 1.019 64.071 63.100 -0.079 0.000 0.817 125 P CB -0.440 31.228 31.700 -0.054 0.000 0.785 126 V N -0.022 119.793 119.914 -0.165 0.000 2.453 126 V HA -0.222 3.899 4.120 0.002 0.000 0.247 126 V C 2.737 178.668 176.094 -0.273 0.000 1.048 126 V CA 1.687 63.886 62.300 -0.169 0.000 1.049 126 V CB -1.322 30.419 31.823 -0.137 0.000 0.672 126 V HN 0.168 nan 8.190 nan 0.000 0.457 127 Q N 0.584 120.044 119.800 -0.566 0.000 2.096 127 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 127 Q C 2.255 178.216 176.000 -0.065 0.000 0.982 127 Q CA 2.187 57.714 55.803 -0.460 0.000 0.850 127 Q CB -0.321 28.184 28.738 -0.388 0.000 0.901 127 Q HN 0.598 nan 8.270 nan 0.000 0.422 128 A N 0.879 123.658 122.820 -0.068 0.000 1.917 128 A HA -0.183 4.138 4.320 0.002 0.000 0.219 128 A C 2.302 179.881 177.584 -0.008 0.000 1.182 128 A CA 1.973 53.998 52.037 -0.018 0.000 0.633 128 A CB -1.077 17.904 19.000 -0.032 0.000 0.819 128 A HN 0.603 nan 8.150 nan 0.000 0.448 129 A N -2.080 120.720 122.820 -0.033 0.000 1.930 129 A HA -0.016 4.305 4.320 0.002 0.000 0.217 129 A C 2.067 179.594 177.584 -0.096 0.000 1.175 129 A CA 1.415 53.401 52.037 -0.085 0.000 0.627 129 A CB -0.674 18.246 19.000 -0.133 0.000 0.815 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.131 120.443 120.300 0.020 0.000 2.314 130 Y HA -0.148 4.403 4.550 0.002 0.000 0.293 130 Y C 2.781 178.744 175.900 0.104 0.000 1.129 130 Y CA 1.558 59.722 58.100 0.107 0.000 1.201 130 Y CB 0.031 38.640 38.460 0.248 0.000 0.999 130 Y HN 0.318 nan 8.280 nan 0.000 0.541 131 Q N 0.453 120.371 119.800 0.198 0.000 2.084 131 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 131 Q C 1.971 178.020 176.000 0.083 0.000 0.978 131 Q CA 1.362 57.248 55.803 0.139 0.000 0.844 131 Q CB -0.257 28.542 28.738 0.102 0.000 0.898 131 Q HN 0.505 nan 8.270 nan 0.000 0.426 132 K N 0.036 120.460 120.400 0.039 0.000 2.148 132 K HA -0.065 4.256 4.320 0.002 0.000 0.204 132 K C 2.171 178.766 176.600 -0.008 0.000 1.050 132 K CA 0.990 57.282 56.287 0.007 0.000 0.942 132 K CB 0.075 32.561 32.500 -0.023 0.000 0.724 132 K HN -0.001 nan 8.250 nan 0.000 0.446 133 V N 1.277 121.177 119.914 -0.023 0.000 2.323 133 V HA -0.198 3.923 4.120 0.002 0.000 0.244 133 V C 2.387 178.506 176.094 0.042 0.000 1.041 133 V CA 1.646 63.916 62.300 -0.050 0.000 1.025 133 V CB -0.378 31.355 31.823 -0.150 0.000 0.656 133 V HN 0.207 nan 8.190 nan 0.000 0.451 134 V N -0.219 119.784 119.914 0.148 0.000 2.332 134 V HA -0.191 3.930 4.120 0.002 0.000 0.248 134 V C 2.494 178.638 176.094 0.083 0.000 1.055 134 V CA 2.053 64.460 62.300 0.179 0.000 1.038 134 V CB -1.486 30.450 31.823 0.188 0.000 0.651 134 V HN 0.379 nan 8.190 nan 0.000 0.450 135 A N 1.426 124.281 122.820 0.058 0.000 1.877 135 A HA 0.041 4.362 4.320 0.002 0.000 0.216 135 A C 2.454 180.040 177.584 0.004 0.000 1.186 135 A CA 2.134 54.190 52.037 0.032 0.000 0.620 135 A CB -1.622 17.397 19.000 0.031 0.000 0.822 135 A HN 0.743 nan 8.150 nan 0.000 0.443 136 G N -0.453 108.342 108.800 -0.009 0.000 2.446 136 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 136 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 136 G C 1.532 176.389 174.900 -0.072 0.000 1.168 136 G CA 1.413 46.493 45.100 -0.034 0.000 0.771 136 G HN 0.338 nan 8.290 nan 0.000 0.551 137 V N 1.587 121.437 119.914 -0.107 0.000 2.295 137 V HA -0.132 3.989 4.120 0.002 0.000 0.246 137 V C 3.345 179.256 176.094 -0.305 0.000 1.049 137 V CA 2.045 64.184 62.300 -0.268 0.000 1.024 137 V CB -0.954 30.711 31.823 -0.263 0.000 0.648 137 V HN 0.496 nan 8.190 nan 0.000 0.447 138 A N 0.087 122.820 122.820 -0.145 0.000 1.908 138 A HA -0.267 4.054 4.320 0.002 0.000 0.218 138 A C 2.136 179.692 177.584 -0.046 0.000 1.181 138 A CA 2.162 54.157 52.037 -0.071 0.000 0.627 138 A CB -0.766 18.267 19.000 0.054 0.000 0.818 138 A HN 0.637 nan 8.150 nan 0.000 0.445 139 N N 0.039 118.719 118.700 -0.033 0.000 2.084 139 N HA -0.159 4.582 4.740 0.002 0.000 0.190 139 N C 2.053 177.572 175.510 0.014 0.000 1.030 139 N CA 1.409 54.461 53.050 0.003 0.000 0.849 139 N CB -0.274 38.216 38.487 0.004 0.000 1.012 139 N HN 0.489 nan 8.380 nan 0.000 0.423 140 A N 1.619 124.415 122.820 -0.041 0.000 1.902 140 A HA -0.076 4.245 4.320 0.002 0.000 0.217 140 A C 2.294 179.887 177.584 0.015 0.000 1.181 140 A CA 0.929 52.969 52.037 0.005 0.000 0.623 140 A CB -0.765 18.251 19.000 0.027 0.000 0.818 140 A HN 0.205 nan 8.150 nan 0.000 0.443 141 L N -1.028 120.062 121.223 -0.221 0.000 2.191 141 L HA -0.164 4.177 4.340 0.002 0.000 0.212 141 L C 2.815 179.732 176.870 0.078 0.000 1.103 141 L CA 0.908 55.561 54.840 -0.311 0.000 0.769 141 L CB -0.240 41.151 42.059 -1.113 0.000 0.908 141 L HN 0.467 nan 8.230 nan 0.000 0.438 142 A N -1.896 120.997 122.820 0.121 0.000 2.132 142 A HA -0.165 4.156 4.320 0.002 0.000 0.213 142 A C 2.106 179.855 177.584 0.276 0.000 1.154 142 A CA 0.386 52.492 52.037 0.116 0.000 0.753 142 A CB -0.710 18.282 19.000 -0.013 0.000 0.826 142 A HN 0.491 nan 8.150 nan 0.000 0.469 143 H N 0.855 120.027 119.070 0.171 0.000 2.321 143 H HA -0.138 4.419 4.556 0.002 0.000 0.295 143 H C 0.566 176.019 175.328 0.208 0.000 1.102 143 H CA 1.846 57.987 56.048 0.154 0.000 1.266 143 H CB 0.113 29.936 29.762 0.102 0.000 1.363 143 H HN 0.256 nan 8.280 nan 0.000 0.492 144 K N 0.545 120.977 120.400 0.053 0.000 2.437 144 K HA 0.015 4.336 4.320 0.002 0.000 0.198 144 K C -0.441 176.249 176.600 0.150 0.000 1.024 144 K CA -0.162 56.107 56.287 -0.031 0.000 1.148 144 K CB -0.232 32.264 32.500 -0.006 0.000 0.860 144 K HN 0.340 nan 8.250 nan 0.000 0.515 145 Y N 1.585 121.933 120.300 0.081 0.000 2.425 145 Y HA -0.015 4.536 4.550 0.002 0.000 0.331 145 Y C 1.102 177.078 175.900 0.127 0.000 1.157 145 Y CA 0.042 58.205 58.100 0.105 0.000 1.372 145 Y CB 0.507 39.010 38.460 0.071 0.000 1.253 145 Y HN 0.287 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.125 119.070 0.091 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.768 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496