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 1bbb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 H N 6.810 125.867 119.070 -0.022 0.000 2.519 2 H HA 0.610 5.143 4.556 -0.039 0.000 0.316 2 H C -1.194 174.112 175.328 -0.037 0.000 1.065 2 H CA -0.276 55.756 56.048 -0.027 0.000 1.264 2 H CB 1.543 31.293 29.762 -0.021 0.000 1.413 2 H HN 0.714 nan 8.280 nan 0.000 0.465 3 L N 4.385 125.367 121.223 -0.401 0.000 2.317 3 L HA 0.192 4.509 4.340 -0.038 0.000 0.281 3 L C 1.032 177.800 176.870 -0.169 0.000 1.024 3 L CA -0.912 53.808 54.840 -0.199 0.000 0.810 3 L CB 1.948 43.879 42.059 -0.214 0.000 1.240 3 L HN 0.653 nan 8.230 nan 0.000 0.427 4 T N -0.840 113.716 114.554 0.003 0.000 2.856 4 T HA 0.159 4.486 4.350 -0.038 0.000 0.306 4 T C -1.828 172.857 174.700 -0.024 0.000 1.062 4 T CA -1.302 60.828 62.100 0.050 0.000 1.083 4 T CB 1.049 69.942 68.868 0.041 0.000 0.984 4 T HN 0.357 nan 8.240 nan 0.000 0.542 5 P HA -0.153 nan 4.420 nan 0.000 0.216 5 P C 1.493 178.772 177.300 -0.035 0.000 1.150 5 P CA 1.578 64.662 63.100 -0.028 0.000 0.843 5 P CB -0.058 31.638 31.700 -0.008 0.000 0.787 6 E N 0.366 120.552 120.200 -0.023 0.000 2.106 6 E HA -0.199 4.128 4.350 -0.038 0.000 0.192 6 E C 1.745 178.320 176.600 -0.041 0.000 0.984 6 E CA 1.018 57.403 56.400 -0.025 0.000 0.806 6 E CB -0.875 28.815 29.700 -0.016 0.000 0.750 6 E HN 0.279 nan 8.360 nan 0.000 0.458 7 E N 1.121 121.289 120.200 -0.053 0.000 2.072 7 E HA -0.158 4.169 4.350 -0.038 0.000 0.191 7 E C 2.068 178.600 176.600 -0.114 0.000 0.985 7 E CA 0.952 57.303 56.400 -0.081 0.000 0.801 7 E CB -0.047 29.602 29.700 -0.085 0.000 0.750 7 E HN 0.215 nan 8.360 nan 0.000 0.452 8 K N 0.803 121.136 120.400 -0.112 0.000 2.097 8 K HA -0.138 4.159 4.320 -0.038 0.000 0.205 8 K C 2.414 178.959 176.600 -0.091 0.000 1.050 8 K CA 1.401 57.612 56.287 -0.128 0.000 0.938 8 K CB -0.027 32.397 32.500 -0.128 0.000 0.718 8 K HN 0.061 nan 8.250 nan 0.000 0.442 9 S N 0.268 115.931 115.700 -0.062 0.000 2.368 9 S HA -0.109 4.338 4.470 -0.038 0.000 0.224 9 S C 2.166 176.753 174.600 -0.022 0.000 1.029 9 S CA 1.019 59.199 58.200 -0.035 0.000 0.988 9 S CB -0.265 62.921 63.200 -0.024 0.000 0.838 9 S HN 0.342 nan 8.310 nan 0.000 0.462 10 A N 1.487 124.289 122.820 -0.030 0.000 1.877 10 A HA 0.059 4.356 4.320 -0.038 0.000 0.216 10 A C 2.480 180.076 177.584 0.020 0.000 1.186 10 A CA 1.746 53.778 52.037 -0.008 0.000 0.620 10 A CB -1.311 17.673 19.000 -0.026 0.000 0.822 10 A HN 0.477 nan 8.150 nan 0.000 0.443 11 V N -0.316 119.556 119.914 -0.070 0.000 2.255 11 V HA -0.263 3.834 4.120 -0.038 0.000 0.247 11 V C 2.802 178.937 176.094 0.067 0.000 1.051 11 V CA 2.628 64.840 62.300 -0.148 0.000 1.018 11 V CB -1.199 30.355 31.823 -0.448 0.000 0.641 11 V HN 0.627 nan 8.190 nan 0.000 0.445 12 T N 0.137 114.702 114.554 0.018 0.000 2.684 12 T HA -0.192 4.135 4.350 -0.038 0.000 0.267 12 T C 2.018 176.793 174.700 0.124 0.000 1.036 12 T CA 1.710 63.857 62.100 0.079 0.000 1.148 12 T CB -0.474 68.401 68.868 0.012 0.000 0.863 12 T HN 0.584 nan 8.240 nan 0.000 0.436 13 A N 0.898 123.762 122.820 0.073 0.000 1.908 13 A HA -0.021 4.276 4.320 -0.038 0.000 0.218 13 A C 2.282 179.882 177.584 0.027 0.000 1.181 13 A CA 1.463 53.528 52.037 0.046 0.000 0.627 13 A CB -0.833 18.183 19.000 0.026 0.000 0.818 13 A HN 0.467 nan 8.150 nan 0.000 0.445 14 L N -1.663 119.591 121.223 0.051 0.000 2.109 14 L HA -0.083 4.234 4.340 -0.038 0.000 0.207 14 L C 2.356 179.176 176.870 -0.083 0.000 1.086 14 L CA 1.360 56.132 54.840 -0.113 0.000 0.760 14 L CB -0.295 41.761 42.059 -0.004 0.000 0.910 14 L HN 0.696 nan 8.230 nan 0.000 0.437 15 W N 0.447 121.742 121.300 -0.008 0.000 2.392 15 W HA -0.135 4.501 4.660 -0.040 0.000 0.279 15 W C 1.869 178.390 176.519 0.003 0.000 1.225 15 W CA 1.236 58.602 57.345 0.034 0.000 1.233 15 W CB -0.223 29.308 29.460 0.118 0.000 1.122 15 W HN 0.388 nan 8.180 nan 0.000 0.561 16 G N 0.463 109.324 108.800 0.101 0.000 2.471 16 G HA2 -0.252 3.685 3.960 -0.038 0.000 0.219 16 G HA3 -0.252 3.685 3.960 -0.038 0.000 0.219 16 G C 1.502 176.383 174.900 -0.031 0.000 1.125 16 G CA 0.561 45.681 45.100 0.032 0.000 0.775 16 G HN 0.241 nan 8.290 nan 0.000 0.548 17 K N -0.236 120.120 120.400 -0.074 0.000 2.379 17 K HA 0.195 4.492 4.320 -0.038 0.000 0.194 17 K C 0.419 177.081 176.600 0.103 0.000 1.031 17 K CA -0.319 55.975 56.287 0.011 0.000 1.037 17 K CB 0.684 33.196 32.500 0.019 0.000 0.824 17 K HN 0.114 nan 8.250 nan 0.000 0.516 18 V N 3.209 123.077 119.914 -0.077 0.000 2.673 18 V HA -0.073 4.024 4.120 -0.038 0.000 0.303 18 V C 0.414 176.448 176.094 -0.101 0.000 1.046 18 V CA -0.266 61.985 62.300 -0.081 0.000 1.126 18 V CB 0.467 31.942 31.823 -0.581 0.000 0.934 18 V HN 0.268 nan 8.190 nan 0.000 0.487 19 N N 4.603 123.287 118.700 -0.026 0.000 2.415 19 N HA 0.072 4.789 4.740 -0.038 0.000 0.250 19 N C 0.677 176.144 175.510 -0.072 0.000 1.127 19 N CA 0.108 53.134 53.050 -0.041 0.000 0.945 19 N CB 1.359 39.833 38.487 -0.022 0.000 1.196 19 N HN 0.428 nan 8.380 nan 0.000 0.499 20 V N 2.746 122.608 119.914 -0.087 0.000 2.688 20 V HA -0.156 3.940 4.120 -0.038 0.000 0.256 20 V C 1.313 177.393 176.094 -0.024 0.000 1.084 20 V CA 1.508 63.766 62.300 -0.070 0.000 1.103 20 V CB -0.210 31.584 31.823 -0.048 0.000 0.688 20 V HN 0.625 nan 8.190 nan 0.000 0.480 21 D N -1.103 119.286 120.400 -0.019 0.000 2.333 21 D HA -0.023 4.594 4.640 -0.038 0.000 0.208 21 D C 1.972 178.270 176.300 -0.003 0.000 0.984 21 D CA 0.547 54.543 54.000 -0.006 0.000 0.873 21 D CB 0.442 41.237 40.800 -0.008 0.000 0.935 21 D HN 0.458 nan 8.370 nan 0.000 0.521 22 E N -0.038 120.158 120.200 -0.006 0.000 2.306 22 E HA 0.039 4.366 4.350 -0.038 0.000 0.201 22 E C 2.362 178.971 176.600 0.015 0.000 0.874 22 E CA 0.100 56.505 56.400 0.008 0.000 0.972 22 E CB 0.239 29.947 29.700 0.013 0.000 0.957 22 E HN 0.006 nan 8.360 nan 0.000 0.492 23 V N 1.464 121.374 119.914 -0.006 0.000 2.287 23 V HA -0.195 3.902 4.120 -0.038 0.000 0.248 23 V C 2.387 178.452 176.094 -0.049 0.000 1.053 23 V CA 2.284 64.553 62.300 -0.052 0.000 1.027 23 V CB -0.994 30.751 31.823 -0.131 0.000 0.646 23 V HN 0.333 nan 8.190 nan 0.000 0.447 24 G N -0.236 108.558 108.800 -0.011 0.000 2.422 24 G HA2 -0.142 3.795 3.960 -0.038 0.000 0.218 24 G HA3 -0.142 3.795 3.960 -0.038 0.000 0.218 24 G C 1.600 176.519 174.900 0.032 0.000 1.146 24 G CA 0.907 46.028 45.100 0.034 0.000 0.769 24 G HN 0.596 nan 8.290 nan 0.000 0.547 25 G N 0.148 108.963 108.800 0.025 0.000 2.408 25 G HA2 -0.127 3.810 3.960 -0.038 0.000 0.217 25 G HA3 -0.127 3.810 3.960 -0.038 0.000 0.217 25 G C 1.606 176.508 174.900 0.003 0.000 1.150 25 G CA 0.974 46.090 45.100 0.025 0.000 0.776 25 G HN 0.369 nan 8.290 nan 0.000 0.542 26 E N 0.707 120.902 120.200 -0.009 0.000 2.047 26 E HA -0.071 4.256 4.350 -0.038 0.000 0.191 26 E C 2.948 179.514 176.600 -0.057 0.000 0.987 26 E CA 1.023 57.406 56.400 -0.029 0.000 0.799 26 E CB -0.266 29.419 29.700 -0.024 0.000 0.752 26 E HN 0.307 nan 8.360 nan 0.000 0.449 27 A N 1.604 124.389 122.820 -0.059 0.000 1.858 27 A HA -0.150 4.147 4.320 -0.038 0.000 0.216 27 A C 2.333 179.906 177.584 -0.019 0.000 1.190 27 A CA 1.060 53.065 52.037 -0.053 0.000 0.617 27 A CB -0.793 18.174 19.000 -0.054 0.000 0.827 27 A HN 0.300 nan 8.150 nan 0.000 0.443 28 L N -0.621 120.602 121.223 0.000 0.000 2.046 28 L HA -0.136 4.180 4.340 -0.038 0.000 0.208 28 L C 2.597 179.423 176.870 -0.072 0.000 1.077 28 L CA 1.838 56.666 54.840 -0.020 0.000 0.747 28 L CB -0.997 41.068 42.059 0.010 0.000 0.896 28 L HN 0.486 nan 8.230 nan 0.000 0.432 29 G N -0.440 108.327 108.800 -0.055 0.000 2.446 29 G HA2 -0.284 3.653 3.960 -0.038 0.000 0.217 29 G HA3 -0.284 3.653 3.960 -0.038 0.000 0.217 29 G C 1.642 176.497 174.900 -0.074 0.000 1.168 29 G CA 0.560 45.623 45.100 -0.063 0.000 0.771 29 G HN 0.330 nan 8.290 nan 0.000 0.551 30 R N -0.511 119.945 120.500 -0.073 0.000 2.120 30 R HA 0.006 4.323 4.340 -0.038 0.000 0.234 30 R C 2.506 178.761 176.300 -0.075 0.000 1.123 30 R CA 1.053 57.099 56.100 -0.090 0.000 0.975 30 R CB -0.451 29.790 30.300 -0.099 0.000 0.866 30 R HN 0.394 nan 8.270 nan 0.000 0.446 31 L N 1.017 122.226 121.223 -0.024 0.000 2.046 31 L HA -0.151 4.166 4.340 -0.038 0.000 0.208 31 L C 1.913 178.759 176.870 -0.040 0.000 1.077 31 L CA 1.647 56.514 54.840 0.046 0.000 0.747 31 L CB -0.218 41.874 42.059 0.055 0.000 0.896 31 L HN 0.120 nan 8.230 nan 0.000 0.432 32 L N -1.688 119.484 121.223 -0.085 0.000 2.131 32 L HA -0.176 4.140 4.340 -0.038 0.000 0.210 32 L C 2.342 179.140 176.870 -0.120 0.000 1.092 32 L CA 0.816 55.596 54.840 -0.100 0.000 0.759 32 L CB -0.585 41.411 42.059 -0.104 0.000 0.903 32 L HN 0.148 nan 8.230 nan 0.000 0.435 33 V N -1.048 118.788 119.914 -0.130 0.000 2.346 33 V HA -0.156 3.941 4.120 -0.038 0.000 0.244 33 V C 2.292 178.251 176.094 -0.225 0.000 1.037 33 V CA 1.165 63.379 62.300 -0.143 0.000 1.029 33 V CB 0.172 31.923 31.823 -0.119 0.000 0.663 33 V HN 0.166 nan 8.190 nan 0.000 0.454 34 V N -1.561 118.151 119.914 -0.337 0.000 2.453 34 V HA -0.095 4.002 4.120 -0.038 0.000 0.247 34 V C 0.706 176.264 176.094 -0.894 0.000 1.048 34 V CA 1.256 63.181 62.300 -0.626 0.000 1.049 34 V CB -0.559 30.799 31.823 -0.775 0.000 0.672 34 V HN 0.594 nan 8.190 nan 0.000 0.457 35 Y N 0.116 120.184 120.300 -0.387 0.000 2.748 35 Y HA 0.406 4.943 4.550 -0.022 0.000 0.359 35 Y C -1.854 173.493 175.900 -0.921 0.000 1.030 35 Y CA -3.010 54.524 58.100 -0.943 0.000 1.169 35 Y CB 0.563 38.393 38.460 -1.051 0.000 1.127 35 Y HN 0.139 nan 8.280 nan 0.000 0.644 36 P HA -0.164 nan 4.420 nan 0.000 0.222 36 P C 1.218 178.503 177.300 -0.024 0.000 1.147 36 P CA 1.324 64.339 63.100 -0.141 0.000 0.790 36 P CB -0.074 31.616 31.700 -0.017 0.000 0.780 37 W N 0.929 122.307 121.300 0.130 0.000 2.421 37 W HA -0.101 4.540 4.660 -0.032 0.000 0.270 37 W C 1.577 178.204 176.519 0.180 0.000 1.233 37 W CA 1.545 58.960 57.345 0.115 0.000 1.226 37 W CB -2.509 27.012 29.460 0.103 0.000 1.121 37 W HN -0.042 nan 8.180 nan 0.000 0.579 38 T N -1.491 112.954 114.554 -0.182 0.000 3.007 38 T HA -0.172 4.155 4.350 -0.038 0.000 0.270 38 T C 1.510 176.407 174.700 0.329 0.000 1.107 38 T CA 1.492 63.695 62.100 0.171 0.000 1.118 38 T CB -0.545 68.324 68.868 0.001 0.000 0.889 38 T HN 0.483 nan 8.240 nan 0.000 0.506 39 Q N 0.515 120.421 119.800 0.176 0.000 2.226 39 Q HA -0.023 4.294 4.340 -0.038 0.000 0.204 39 Q C 2.459 178.548 176.000 0.148 0.000 0.975 39 Q CA 0.963 56.877 55.803 0.185 0.000 0.866 39 Q CB -0.273 28.519 28.738 0.090 0.000 0.915 39 Q HN 0.574 nan 8.270 nan 0.000 0.440 40 R N 0.315 120.864 120.500 0.082 0.000 2.127 40 R HA -0.162 4.155 4.340 -0.038 0.000 0.238 40 R C 1.407 177.571 176.300 -0.227 0.000 1.134 40 R CA 1.302 57.342 56.100 -0.100 0.000 0.975 40 R CB -0.096 30.079 30.300 -0.209 0.000 0.865 40 R HN 0.207 nan 8.270 nan 0.000 0.447 41 F N -0.943 118.925 119.950 -0.137 0.000 2.502 41 F HA -0.010 4.490 4.527 -0.044 0.000 0.298 41 F C 0.684 176.015 175.800 -0.781 0.000 1.111 41 F CA 0.712 58.444 58.000 -0.447 0.000 1.445 41 F CB 0.248 38.897 39.000 -0.585 0.000 1.081 41 F HN -0.047 nan 8.300 nan 0.000 0.558 42 F N -0.662 119.206 119.950 -0.136 0.000 2.850 42 F HA 0.227 4.729 4.527 -0.043 0.000 0.329 42 F C 1.338 177.011 175.800 -0.212 0.000 1.182 42 F CA -0.597 57.131 58.000 -0.453 0.000 1.270 42 F CB -0.602 37.915 39.000 -0.804 0.000 0.979 42 F HN -0.081 nan 8.300 nan 0.000 0.506 43 E N 0.268 120.473 120.200 0.009 0.000 2.160 43 E HA -0.181 4.145 4.350 -0.038 0.000 0.195 43 E C 2.114 178.791 176.600 0.127 0.000 0.991 43 E CA 1.601 58.038 56.400 0.061 0.000 0.810 43 E CB -0.035 29.674 29.700 0.015 0.000 0.742 43 E HN 0.402 nan 8.360 nan 0.000 0.466 44 S N 0.079 115.876 115.700 0.163 0.000 2.555 44 S HA -0.061 4.386 4.470 -0.038 0.000 0.230 44 S C 1.423 176.258 174.600 0.392 0.000 0.978 44 S CA 0.272 58.614 58.200 0.236 0.000 0.934 44 S CB -0.201 63.136 63.200 0.228 0.000 0.766 44 S HN 0.093 nan 8.310 nan 0.000 0.533 45 F N 2.668 122.679 119.950 0.101 0.000 2.558 45 F HA 0.371 4.877 4.527 -0.035 0.000 0.298 45 F C 1.973 177.808 175.800 0.058 0.000 1.119 45 F CA -0.228 57.826 58.000 0.090 0.000 1.451 45 F CB -0.766 38.302 39.000 0.114 0.000 1.091 45 F HN 0.508 nan 8.300 nan 0.000 0.563 46 G N -0.115 108.825 108.800 0.234 0.000 2.464 46 G HA2 -0.243 3.693 3.960 -0.038 0.000 0.216 46 G HA3 -0.243 3.693 3.960 -0.038 0.000 0.216 46 G C -0.832 174.135 174.900 0.112 0.000 1.186 46 G CA -0.373 44.805 45.100 0.131 0.000 1.010 46 G HN 0.149 nan 8.290 nan 0.000 0.585 47 D N 1.220 121.667 120.400 0.078 0.000 2.363 47 D HA 0.436 5.053 4.640 -0.038 0.000 0.263 47 D C 1.193 177.531 176.300 0.063 0.000 1.258 47 D CA 0.404 54.439 54.000 0.059 0.000 0.907 47 D CB 0.020 40.843 40.800 0.038 0.000 1.107 47 D HN 0.483 nan 8.370 nan 0.000 0.495 48 L N 2.965 124.222 121.223 0.058 0.000 3.358 48 L HA 0.072 4.389 4.340 -0.038 0.000 0.301 48 L C 1.843 178.729 176.870 0.027 0.000 1.276 48 L CA -0.173 54.696 54.840 0.047 0.000 1.028 48 L CB 0.177 42.275 42.059 0.065 0.000 1.421 48 L HN 0.352 nan 8.230 nan 0.000 0.604 49 S N -0.776 114.939 115.700 0.025 0.000 2.370 49 S HA -0.089 4.358 4.470 -0.038 0.000 0.226 49 S C 1.108 175.712 174.600 0.007 0.000 1.033 49 S CA 1.345 59.555 58.200 0.017 0.000 1.011 49 S CB -0.507 62.702 63.200 0.016 0.000 0.852 49 S HN 0.538 nan 8.310 nan 0.000 0.457 50 T N -3.141 111.414 114.554 0.002 0.000 2.887 50 T HA 0.582 4.909 4.350 -0.038 0.000 0.292 50 T C -2.737 171.954 174.700 -0.015 0.000 1.087 50 T CA -1.937 60.159 62.100 -0.008 0.000 1.009 50 T CB 1.513 70.378 68.868 -0.006 0.000 1.203 50 T HN -0.199 nan 8.240 nan 0.000 0.518 51 P HA -0.114 nan 4.420 nan 0.000 0.216 51 P C 1.068 178.352 177.300 -0.027 0.000 1.157 51 P CA 1.302 64.381 63.100 -0.035 0.000 0.880 51 P CB -0.012 31.663 31.700 -0.042 0.000 0.791 52 D N -0.790 119.598 120.400 -0.020 0.000 2.144 52 D HA -0.110 4.507 4.640 -0.038 0.000 0.200 52 D C 1.944 178.238 176.300 -0.009 0.000 0.978 52 D CA 1.468 55.459 54.000 -0.015 0.000 0.833 52 D CB -0.482 40.310 40.800 -0.013 0.000 0.961 52 D HN 0.117 nan 8.370 nan 0.000 0.470 53 A N 1.063 123.881 122.820 -0.004 0.000 1.898 53 A HA -0.108 4.189 4.320 -0.038 0.000 0.216 53 A C 2.589 180.179 177.584 0.010 0.000 1.181 53 A CA 0.977 53.017 52.037 0.005 0.000 0.620 53 A CB -0.707 18.299 19.000 0.011 0.000 0.819 53 A HN 0.111 nan 8.150 nan 0.000 0.442 54 V N 0.214 120.130 119.914 0.003 0.000 2.261 54 V HA -0.282 3.814 4.120 -0.038 0.000 0.246 54 V C 2.665 178.758 176.094 -0.002 0.000 1.047 54 V CA 2.063 64.365 62.300 0.003 0.000 1.015 54 V CB -0.669 31.143 31.823 -0.018 0.000 0.642 54 V HN 0.521 nan 8.190 nan 0.000 0.446 55 M N 0.473 120.065 119.600 -0.014 0.000 2.279 55 M HA -0.040 4.417 4.480 -0.038 0.000 0.264 55 M C 2.071 178.367 176.300 -0.007 0.000 1.062 55 M CA 1.865 57.156 55.300 -0.015 0.000 1.099 55 M CB -1.552 31.033 32.600 -0.024 0.000 1.394 55 M HN 0.459 nan 8.290 nan 0.000 0.426 56 G N -0.011 108.786 108.800 -0.004 0.000 3.042 56 G HA2 -0.069 3.868 3.960 -0.038 0.000 0.212 56 G HA3 -0.069 3.868 3.960 -0.038 0.000 0.212 56 G C 0.635 175.535 174.900 -0.001 0.000 1.166 56 G CA -0.269 44.829 45.100 -0.004 0.000 0.767 56 G HN 0.372 nan 8.290 nan 0.000 0.546 57 N N 1.214 119.919 118.700 0.007 0.000 2.468 57 N HA 0.104 4.821 4.740 -0.038 0.000 0.265 57 N C -1.470 174.034 175.510 -0.010 0.000 1.199 57 N CA -1.324 51.731 53.050 0.009 0.000 0.928 57 N CB 2.157 40.670 38.487 0.043 0.000 1.059 57 N HN -0.093 nan 8.380 nan 0.000 0.467 58 P HA -0.075 nan 4.420 nan 0.000 0.217 58 P C 0.879 178.124 177.300 -0.091 0.000 1.151 58 P CA 1.365 64.436 63.100 -0.047 0.000 0.828 58 P CB 0.371 32.042 31.700 -0.048 0.000 0.788 59 K N -0.449 119.848 120.400 -0.172 0.000 2.097 59 K HA -0.040 4.257 4.320 -0.038 0.000 0.205 59 K C 2.011 178.422 176.600 -0.315 0.000 1.050 59 K CA 1.058 57.094 56.287 -0.419 0.000 0.938 59 K CB -0.909 31.109 32.500 -0.804 0.000 0.718 59 K HN 0.045 nan 8.250 nan 0.000 0.442 60 V N 2.586 122.476 119.914 -0.040 0.000 2.343 60 V HA -0.291 3.806 4.120 -0.038 0.000 0.247 60 V C 2.327 178.479 176.094 0.096 0.000 1.051 60 V CA 2.204 64.591 62.300 0.145 0.000 1.036 60 V CB -0.444 31.445 31.823 0.110 0.000 0.654 60 V HN 0.407 nan 8.190 nan 0.000 0.451 61 K N 1.897 122.317 120.400 0.033 0.000 2.097 61 K HA 0.021 4.318 4.320 -0.038 0.000 0.205 61 K C 2.009 178.633 176.600 0.041 0.000 1.050 61 K CA 1.791 58.097 56.287 0.031 0.000 0.938 61 K CB -0.865 31.640 32.500 0.009 0.000 0.718 61 K HN 0.282 nan 8.250 nan 0.000 0.442 62 A N 0.950 123.784 122.820 0.022 0.000 1.877 62 A HA -0.194 4.103 4.320 -0.038 0.000 0.216 62 A C 2.228 179.858 177.584 0.076 0.000 1.186 62 A CA 1.860 53.913 52.037 0.026 0.000 0.620 62 A CB -1.092 17.900 19.000 -0.013 0.000 0.822 62 A HN 0.620 nan 8.150 nan 0.000 0.443 63 H N -0.476 118.627 119.070 0.055 0.000 2.353 63 H HA -0.026 4.507 4.556 -0.040 0.000 0.300 63 H C 2.203 177.630 175.328 0.165 0.000 1.090 63 H CA 1.864 58.018 56.048 0.176 0.000 1.327 63 H CB -0.510 29.489 29.762 0.396 0.000 1.383 63 H HN 0.379 nan 8.280 nan 0.000 0.508 64 G N 0.203 109.099 108.800 0.160 0.000 2.469 64 G HA2 -0.371 3.565 3.960 -0.038 0.000 0.220 64 G HA3 -0.371 3.565 3.960 -0.038 0.000 0.220 64 G C 1.707 176.646 174.900 0.064 0.000 1.136 64 G CA 1.035 46.197 45.100 0.103 0.000 0.759 64 G HN 0.427 nan 8.290 nan 0.000 0.562 65 K N 0.097 120.523 120.400 0.043 0.000 2.148 65 K HA -0.024 4.273 4.320 -0.038 0.000 0.204 65 K C 2.457 179.085 176.600 0.046 0.000 1.050 65 K CA 1.124 57.438 56.287 0.045 0.000 0.942 65 K CB -0.023 32.496 32.500 0.032 0.000 0.724 65 K HN 0.135 nan 8.250 nan 0.000 0.446 66 K N -0.037 120.353 120.400 -0.017 0.000 2.025 66 K HA -0.063 4.234 4.320 -0.038 0.000 0.207 66 K C 1.833 178.449 176.600 0.027 0.000 1.049 66 K CA 1.124 57.389 56.287 -0.037 0.000 0.933 66 K CB -0.233 32.166 32.500 -0.167 0.000 0.714 66 K HN -0.074 nan 8.250 nan 0.000 0.438 67 V N 1.038 120.968 119.914 0.027 0.000 2.287 67 V HA -0.240 3.857 4.120 -0.038 0.000 0.248 67 V C 2.119 178.421 176.094 0.346 0.000 1.053 67 V CA 1.590 64.000 62.300 0.183 0.000 1.027 67 V CB -0.444 31.511 31.823 0.219 0.000 0.646 67 V HN 0.219 nan 8.190 nan 0.000 0.447 68 L N 1.200 122.603 121.223 0.301 0.000 2.042 68 L HA -0.082 4.235 4.340 -0.038 0.000 0.210 68 L C 2.398 179.524 176.870 0.428 0.000 1.076 68 L CA 2.336 57.416 54.840 0.401 0.000 0.749 68 L CB -1.272 40.923 42.059 0.226 0.000 0.893 68 L HN 0.316 nan 8.230 nan 0.000 0.432 69 G N -1.346 107.614 108.800 0.267 0.000 2.442 69 G HA2 -0.288 3.649 3.960 -0.038 0.000 0.219 69 G HA3 -0.288 3.649 3.960 -0.038 0.000 0.219 69 G C 1.599 176.624 174.900 0.209 0.000 1.141 69 G CA 0.829 46.059 45.100 0.216 0.000 0.763 69 G HN 0.610 nan 8.290 nan 0.000 0.554 70 A N 0.173 123.118 122.820 0.207 0.000 1.930 70 A HA 0.195 4.492 4.320 -0.038 0.000 0.217 70 A C 2.144 179.854 177.584 0.211 0.000 1.175 70 A CA 1.152 53.298 52.037 0.181 0.000 0.627 70 A CB -0.468 18.660 19.000 0.212 0.000 0.815 70 A HN 0.278 nan 8.150 nan 0.000 0.443 71 F N 0.760 120.858 119.950 0.247 0.000 2.134 71 F HA -0.141 4.360 4.527 -0.043 0.000 0.299 71 F C 2.829 178.642 175.800 0.021 0.000 1.097 71 F CA 1.749 59.842 58.000 0.155 0.000 1.264 71 F CB -0.359 38.742 39.000 0.168 0.000 1.001 71 F HN 0.142 nan 8.300 nan 0.000 0.479 72 S N -0.520 115.371 115.700 0.319 0.000 2.382 72 S HA -0.209 4.238 4.470 -0.038 0.000 0.228 72 S C 1.720 176.349 174.600 0.048 0.000 1.027 72 S CA 1.383 59.693 58.200 0.184 0.000 0.991 72 S CB -0.365 63.062 63.200 0.379 0.000 0.823 72 S HN 0.328 nan 8.310 nan 0.000 0.469 73 D N 1.065 121.506 120.400 0.070 0.000 2.117 73 D HA -0.047 4.569 4.640 -0.038 0.000 0.197 73 D C 2.094 178.405 176.300 0.017 0.000 0.987 73 D CA 1.222 55.236 54.000 0.024 0.000 0.829 73 D CB -0.625 40.125 40.800 -0.083 0.000 0.961 73 D HN 0.444 nan 8.370 nan 0.000 0.460 74 G N 0.213 109.031 108.800 0.030 0.000 2.408 74 G HA2 -0.194 3.743 3.960 -0.038 0.000 0.217 74 G HA3 -0.194 3.743 3.960 -0.038 0.000 0.217 74 G C 1.569 176.467 174.900 -0.004 0.000 1.150 74 G CA 0.162 45.331 45.100 0.114 0.000 0.776 74 G HN 0.215 nan 8.290 nan 0.000 0.542 75 L N 1.224 122.387 121.223 -0.100 0.000 2.083 75 L HA 0.137 4.454 4.340 -0.038 0.000 0.209 75 L C 2.986 179.731 176.870 -0.209 0.000 1.083 75 L CA 1.619 56.334 54.840 -0.208 0.000 0.752 75 L CB -0.583 41.244 42.059 -0.385 0.000 0.899 75 L HN 0.273 nan 8.230 nan 0.000 0.433 76 A N -2.749 119.919 122.820 -0.253 0.000 2.208 76 A HA -0.025 4.272 4.320 -0.038 0.000 0.209 76 A C 0.770 177.977 177.584 -0.628 0.000 1.161 76 A CA 0.475 52.255 52.037 -0.429 0.000 0.782 76 A CB -0.429 18.241 19.000 -0.550 0.000 0.816 76 A HN 0.535 nan 8.150 nan 0.000 0.477 77 H N -0.657 118.358 119.070 -0.092 0.000 2.779 77 H HA 0.272 4.805 4.556 -0.039 0.000 0.230 77 H C 0.644 175.932 175.328 -0.067 0.000 1.365 77 H CA -0.327 55.669 56.048 -0.088 0.000 1.086 77 H CB -0.001 29.687 29.762 -0.123 0.000 2.038 77 H HN 0.302 nan 8.280 nan 0.000 0.558 78 L N -0.009 121.205 121.223 -0.014 0.000 2.265 78 L HA -0.157 4.160 4.340 -0.038 0.000 0.215 78 L C 2.288 179.159 176.870 0.001 0.000 1.117 78 L CA 1.296 56.126 54.840 -0.016 0.000 0.782 78 L CB -0.001 42.012 42.059 -0.076 0.000 0.914 78 L HN 0.222 nan 8.230 nan 0.000 0.441 79 D N 0.236 120.639 120.400 0.004 0.000 2.224 79 D HA -0.181 4.436 4.640 -0.038 0.000 0.205 79 D C 0.954 177.263 176.300 0.016 0.000 0.965 79 D CA 0.887 54.894 54.000 0.012 0.000 0.852 79 D CB 0.092 40.899 40.800 0.011 0.000 0.947 79 D HN 0.174 nan 8.370 nan 0.000 0.494 80 N N -0.243 118.471 118.700 0.023 0.000 2.664 80 N HA 0.079 4.796 4.740 -0.038 0.000 0.287 80 N C 0.262 175.765 175.510 -0.011 0.000 1.869 80 N CA -0.232 52.814 53.050 -0.007 0.000 0.832 80 N CB -0.061 38.409 38.487 -0.029 0.000 1.293 80 N HN -0.096 nan 8.380 nan 0.000 0.498 81 L N 0.837 122.080 121.223 0.034 0.000 2.056 81 L HA 0.067 4.384 4.340 -0.038 0.000 0.207 81 L C 1.912 178.846 176.870 0.107 0.000 1.078 81 L CA 1.628 56.540 54.840 0.120 0.000 0.749 81 L CB -0.401 41.739 42.059 0.134 0.000 0.901 81 L HN 0.362 nan 8.230 nan 0.000 0.433 82 K N -1.059 119.339 120.400 -0.004 0.000 2.097 82 K HA -0.108 4.189 4.320 -0.038 0.000 0.206 82 K C 2.020 178.554 176.600 -0.110 0.000 1.049 82 K CA 1.218 57.445 56.287 -0.099 0.000 0.933 82 K CB -0.498 31.844 32.500 -0.264 0.000 0.717 82 K HN 0.445 nan 8.250 nan 0.000 0.442 83 G N 0.623 109.359 108.800 -0.107 0.000 2.394 83 G HA2 -0.190 3.747 3.960 -0.038 0.000 0.215 83 G HA3 -0.190 3.747 3.960 -0.038 0.000 0.215 83 G C 1.485 176.291 174.900 -0.157 0.000 1.165 83 G CA 0.929 45.956 45.100 -0.122 0.000 0.784 83 G HN 0.177 nan 8.290 nan 0.000 0.535 84 T N 0.940 115.367 114.554 -0.212 0.000 2.759 84 T HA -0.073 4.254 4.350 -0.038 0.000 0.269 84 T C 1.555 175.984 174.700 -0.451 0.000 1.042 84 T CA 0.856 62.719 62.100 -0.394 0.000 1.140 84 T CB -0.261 68.293 68.868 -0.524 0.000 0.864 84 T HN 0.210 nan 8.240 nan 0.000 0.455 85 F N 0.699 120.563 119.950 -0.143 0.000 2.660 85 F HA 0.525 5.033 4.527 -0.031 0.000 0.302 85 F C 1.959 177.686 175.800 -0.122 0.000 1.103 85 F CA -0.848 57.064 58.000 -0.146 0.000 1.340 85 F CB -0.580 38.308 39.000 -0.187 0.000 1.048 85 F HN 0.078 nan 8.300 nan 0.000 0.551 86 A N 0.011 122.838 122.820 0.012 0.000 1.873 86 A HA -0.234 4.062 4.320 -0.038 0.000 0.218 86 A C 2.347 179.938 177.584 0.012 0.000 1.193 86 A CA 2.686 54.722 52.037 -0.001 0.000 0.629 86 A CB -1.156 17.823 19.000 -0.036 0.000 0.826 86 A HN 0.315 nan 8.150 nan 0.000 0.447 87 T N 0.361 114.915 114.554 -0.001 0.000 2.746 87 T HA -0.061 4.266 4.350 -0.038 0.000 0.267 87 T C 1.805 176.533 174.700 0.047 0.000 1.039 87 T CA 1.416 63.521 62.100 0.008 0.000 1.142 87 T CB -0.363 68.500 68.868 -0.009 0.000 0.866 87 T HN 0.356 nan 8.240 nan 0.000 0.444 88 L N 0.783 122.061 121.223 0.092 0.000 2.141 88 L HA -0.078 4.239 4.340 -0.038 0.000 0.209 88 L C 2.870 179.828 176.870 0.147 0.000 1.094 88 L CA 0.900 55.844 54.840 0.174 0.000 0.763 88 L CB -0.563 41.632 42.059 0.225 0.000 0.908 88 L HN 0.292 nan 8.230 nan 0.000 0.437 89 S N -0.211 115.510 115.700 0.035 0.000 2.356 89 S HA -0.255 4.192 4.470 -0.038 0.000 0.223 89 S C 1.943 176.531 174.600 -0.020 0.000 1.032 89 S CA 1.686 59.864 58.200 -0.037 0.000 1.005 89 S CB -0.074 63.109 63.200 -0.027 0.000 0.867 89 S HN 0.453 nan 8.310 nan 0.000 0.449 90 E N -0.011 120.183 120.200 -0.010 0.000 2.077 90 E HA -0.179 4.148 4.350 -0.038 0.000 0.193 90 E C 2.129 178.700 176.600 -0.048 0.000 0.989 90 E CA 1.373 57.749 56.400 -0.040 0.000 0.800 90 E CB -0.280 29.405 29.700 -0.024 0.000 0.746 90 E HN 0.491 nan 8.360 nan 0.000 0.452 91 L N 0.602 121.816 121.223 -0.015 0.000 1.970 91 L HA -0.208 4.109 4.340 -0.038 0.000 0.212 91 L C 2.049 178.851 176.870 -0.113 0.000 1.071 91 L CA 2.267 57.063 54.840 -0.073 0.000 0.751 91 L CB -0.660 41.352 42.059 -0.077 0.000 0.889 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 H N -1.650 117.398 119.070 -0.037 0.000 2.389 92 H HA -0.086 4.447 4.556 -0.039 0.000 0.299 92 H C 2.228 177.592 175.328 0.059 0.000 1.081 92 H CA 1.909 57.983 56.048 0.043 0.000 1.345 92 H CB -0.555 29.281 29.762 0.124 0.000 1.393 92 H HN 0.428 nan 8.280 nan 0.000 0.520 93 C N 0.049 119.378 119.300 0.048 0.000 2.576 93 C HA -0.031 4.406 4.460 -0.038 0.000 0.281 93 C C 2.274 177.129 174.990 -0.225 0.000 1.292 93 C CA 0.541 59.431 59.018 -0.214 0.000 1.697 93 C CB -0.138 27.219 27.740 -0.637 0.000 2.109 93 C HN 0.602 nan 8.230 nan 0.000 0.497 94 D N 1.039 121.307 120.400 -0.219 0.000 2.103 94 D HA -0.072 4.545 4.640 -0.038 0.000 0.199 94 D C 2.117 178.193 176.300 -0.374 0.000 0.978 94 D CA 1.154 55.036 54.000 -0.196 0.000 0.829 94 D CB -0.335 40.400 40.800 -0.109 0.000 0.981 94 D HN 0.563 nan 8.370 nan 0.000 0.464 95 K N 0.063 120.273 120.400 -0.316 0.000 2.099 95 K HA 0.159 4.456 4.320 -0.038 0.000 0.203 95 K C 2.246 178.612 176.600 -0.391 0.000 1.047 95 K CA 0.371 56.477 56.287 -0.301 0.000 0.963 95 K CB 0.242 32.652 32.500 -0.150 0.000 0.759 95 K HN 0.067 nan 8.250 nan 0.000 0.451 96 L N -0.305 120.749 121.223 -0.281 0.000 2.416 96 L HA 0.105 4.422 4.340 -0.038 0.000 0.216 96 L C -0.257 176.687 176.870 0.123 0.000 1.098 96 L CA 0.236 55.050 54.840 -0.045 0.000 0.840 96 L CB -0.473 41.563 42.059 -0.039 0.000 0.981 96 L HN 0.349 nan 8.230 nan 0.000 0.462 97 H N -1.655 117.538 119.070 0.205 0.000 2.826 97 H HA -0.106 4.425 4.556 -0.041 0.000 0.306 97 H C -0.279 175.236 175.328 0.312 0.000 1.235 97 H CA -0.225 55.984 56.048 0.269 0.000 1.150 97 H CB -2.149 27.737 29.762 0.207 0.000 1.409 97 H HN 0.023 nan 8.280 nan 0.000 0.420 98 V N 0.840 120.926 119.914 0.287 0.000 2.508 98 V HA -0.006 4.091 4.120 -0.038 0.000 0.281 98 V C 1.070 177.130 176.094 -0.057 0.000 1.041 98 V CA 0.069 62.376 62.300 0.010 0.000 1.016 98 V CB 1.134 32.834 31.823 -0.205 0.000 0.984 98 V HN 0.462 nan 8.190 nan 0.000 0.478 99 D N 7.354 127.688 120.400 -0.111 0.000 2.458 99 D HA 0.096 4.713 4.640 -0.038 0.000 0.243 99 D C -1.042 174.909 176.300 -0.581 0.000 1.146 99 D CA -1.049 52.772 54.000 -0.297 0.000 0.877 99 D CB 1.252 41.947 40.800 -0.176 0.000 1.176 99 D HN 0.313 nan 8.370 nan 0.000 0.461 100 P HA -0.209 nan 4.420 nan 0.000 0.218 100 P C 0.944 177.986 177.300 -0.429 0.000 1.146 100 P CA 0.981 63.696 63.100 -0.641 0.000 0.813 100 P CB 0.247 31.767 31.700 -0.299 0.000 0.778 101 E N 0.626 120.655 120.200 -0.286 0.000 2.204 101 E HA -0.162 4.165 4.350 -0.038 0.000 0.195 101 E C 1.830 178.345 176.600 -0.141 0.000 0.990 101 E CA 1.124 57.434 56.400 -0.149 0.000 0.821 101 E CB -0.879 28.759 29.700 -0.104 0.000 0.750 101 E HN 0.124 nan 8.360 nan 0.000 0.477 102 N N -0.209 118.357 118.700 -0.224 0.000 2.223 102 N HA -0.139 4.578 4.740 -0.038 0.000 0.185 102 N C 1.289 176.764 175.510 -0.058 0.000 1.016 102 N CA 1.015 53.980 53.050 -0.141 0.000 0.863 102 N CB -0.290 38.122 38.487 -0.125 0.000 0.983 102 N HN 0.247 nan 8.380 nan 0.000 0.429 103 F N 1.483 121.421 119.950 -0.019 0.000 2.146 103 F HA 0.005 4.519 4.527 -0.021 0.000 0.298 103 F C 2.475 178.272 175.800 -0.004 0.000 1.096 103 F CA 0.549 58.528 58.000 -0.035 0.000 1.275 103 F CB -0.809 38.147 39.000 -0.074 0.000 1.008 103 F HN -0.086 nan 8.300 nan 0.000 0.480 104 R N 0.274 120.861 120.500 0.145 0.000 2.073 104 R HA -0.107 4.210 4.340 -0.038 0.000 0.234 104 R C 2.294 178.623 176.300 0.048 0.000 1.134 104 R CA 1.150 57.304 56.100 0.091 0.000 0.952 104 R CB -0.682 29.649 30.300 0.052 0.000 0.850 104 R HN 0.264 nan 8.270 nan 0.000 0.433 105 L N 0.083 121.286 121.223 -0.033 0.000 2.012 105 L HA -0.205 4.112 4.340 -0.038 0.000 0.210 105 L C 2.293 179.162 176.870 -0.003 0.000 1.073 105 L CA 0.846 55.605 54.840 -0.135 0.000 0.748 105 L CB -0.571 41.231 42.059 -0.428 0.000 0.891 105 L HN 0.231 nan 8.230 nan 0.000 0.431 106 L N 0.486 121.747 121.223 0.062 0.000 2.046 106 L HA -0.077 4.240 4.340 -0.038 0.000 0.208 106 L C 2.357 179.307 176.870 0.134 0.000 1.077 106 L CA 2.186 57.101 54.840 0.125 0.000 0.747 106 L CB -1.218 40.952 42.059 0.185 0.000 0.896 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -0.874 108.033 108.800 0.178 0.000 2.418 107 G HA2 -0.315 3.621 3.960 -0.038 0.000 0.217 107 G HA3 -0.315 3.621 3.960 -0.038 0.000 0.217 107 G C 1.434 176.384 174.900 0.084 0.000 1.158 107 G CA 1.010 46.214 45.100 0.174 0.000 0.771 107 G HN 0.598 nan 8.290 nan 0.000 0.545 108 N N -0.052 118.700 118.700 0.086 0.000 2.188 108 N HA -0.088 4.629 4.740 -0.038 0.000 0.184 108 N C 2.335 177.877 175.510 0.053 0.000 1.018 108 N CA 1.064 54.161 53.050 0.079 0.000 0.858 108 N CB -0.052 38.487 38.487 0.087 0.000 0.989 108 N HN 0.275 nan 8.380 nan 0.000 0.426 109 V N 0.749 120.697 119.914 0.057 0.000 2.548 109 V HA -0.075 4.022 4.120 -0.038 0.000 0.249 109 V C 1.811 177.871 176.094 -0.057 0.000 1.055 109 V CA 1.097 63.412 62.300 0.025 0.000 1.065 109 V CB -0.539 31.323 31.823 0.066 0.000 0.681 109 V HN 0.322 nan 8.190 nan 0.000 0.462 110 L N 0.081 121.258 121.223 -0.077 0.000 2.042 110 L HA -0.110 4.207 4.340 -0.038 0.000 0.210 110 L C 2.582 179.334 176.870 -0.198 0.000 1.076 110 L CA 2.521 57.255 54.840 -0.176 0.000 0.749 110 L CB -0.441 41.438 42.059 -0.301 0.000 0.893 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 V N -0.414 119.429 119.914 -0.118 0.000 2.343 111 V HA -0.343 3.754 4.120 -0.038 0.000 0.247 111 V C 2.753 178.713 176.094 -0.223 0.000 1.051 111 V CA 1.913 64.146 62.300 -0.112 0.000 1.036 111 V CB -0.711 31.171 31.823 0.097 0.000 0.654 111 V HN 0.582 nan 8.190 nan 0.000 0.451 112 C N -0.702 118.523 119.300 -0.125 0.000 2.425 112 C HA -0.103 4.334 4.460 -0.038 0.000 0.277 112 C C 2.754 177.625 174.990 -0.198 0.000 1.280 112 C CA 0.830 59.775 59.018 -0.122 0.000 1.744 112 C CB -0.829 26.870 27.740 -0.069 0.000 1.989 112 C HN 0.448 nan 8.230 nan 0.000 0.491 113 V N 0.958 120.723 119.914 -0.247 0.000 2.358 113 V HA -0.203 3.894 4.120 -0.038 0.000 0.246 113 V C 2.300 178.115 176.094 -0.464 0.000 1.047 113 V CA 1.789 63.885 62.300 -0.341 0.000 1.035 113 V CB -0.571 31.043 31.823 -0.348 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.149 121.077 121.223 -0.492 0.000 2.046 114 L HA -0.143 4.174 4.340 -0.038 0.000 0.208 114 L C 2.751 179.262 176.870 -0.598 0.000 1.077 114 L CA 1.588 56.111 54.840 -0.527 0.000 0.747 114 L CB -0.876 40.742 42.059 -0.736 0.000 0.896 114 L HN 0.346 nan 8.230 nan 0.000 0.432 115 A N -0.998 121.334 122.820 -0.814 0.000 1.933 115 A HA -0.280 4.016 4.320 -0.038 0.000 0.218 115 A C 2.283 179.805 177.584 -0.104 0.000 1.175 115 A CA 1.732 53.508 52.037 -0.435 0.000 0.628 115 A CB -0.968 17.926 19.000 -0.177 0.000 0.814 115 A HN 0.530 nan 8.150 nan 0.000 0.444 116 H N -1.128 117.825 119.070 -0.194 0.000 2.293 116 H HA -0.163 4.370 4.556 -0.037 0.000 0.300 116 H C 1.928 177.239 175.328 -0.029 0.000 1.082 116 H CA 2.093 58.094 56.048 -0.078 0.000 1.308 116 H CB -0.184 29.542 29.762 -0.060 0.000 1.375 116 H HN 0.769 nan 8.280 nan 0.000 0.495 117 H N -1.784 117.033 119.070 -0.421 0.000 2.470 117 H HA -0.049 4.485 4.556 -0.037 0.000 0.289 117 H C 0.984 175.765 175.328 -0.912 0.000 1.033 117 H CA 0.630 56.227 56.048 -0.752 0.000 1.331 117 H CB 0.306 29.466 29.762 -1.003 0.000 1.414 117 H HN 0.315 nan 8.280 nan 0.000 0.545 118 F N -0.324 119.619 119.950 -0.012 0.000 2.682 118 F HA 0.239 4.742 4.527 -0.040 0.000 0.308 118 F C 2.036 177.868 175.800 0.053 0.000 1.093 118 F CA 0.280 58.291 58.000 0.019 0.000 1.244 118 F CB 0.141 39.173 39.000 0.054 0.000 1.052 118 F HN 0.123 nan 8.300 nan 0.000 0.573 119 G N 1.934 110.805 108.800 0.118 0.000 2.850 119 G HA2 -0.471 3.466 3.960 -0.038 0.000 0.353 119 G HA3 -0.471 3.466 3.960 -0.038 0.000 0.353 119 G C 1.855 176.862 174.900 0.177 0.000 0.983 119 G CA 1.519 46.689 45.100 0.117 0.000 0.832 119 G HN 0.244 nan 8.290 nan 0.000 0.889 120 K N 0.775 121.252 120.400 0.128 0.000 2.077 120 K HA -0.193 4.104 4.320 -0.038 0.000 0.213 120 K C 2.464 179.148 176.600 0.141 0.000 1.051 120 K CA 2.118 58.473 56.287 0.113 0.000 0.929 120 K CB -0.446 32.105 32.500 0.085 0.000 0.715 120 K HN 0.777 nan 8.250 nan 0.000 0.451 121 E N -0.366 119.946 120.200 0.188 0.000 2.274 121 E HA -0.110 4.217 4.350 -0.038 0.000 0.194 121 E C 0.578 177.307 176.600 0.215 0.000 0.996 121 E CA 0.100 56.609 56.400 0.182 0.000 0.840 121 E CB -0.112 29.705 29.700 0.194 0.000 0.772 121 E HN 0.113 nan 8.360 nan 0.000 0.491 122 F N 3.319 123.336 119.950 0.111 0.000 2.659 122 F HA 0.016 4.518 4.527 -0.041 0.000 0.360 122 F C 0.660 176.508 175.800 0.079 0.000 1.218 122 F CA -0.290 57.768 58.000 0.096 0.000 1.317 122 F CB -0.581 38.484 39.000 0.109 0.000 1.697 122 F HN -0.200 nan 8.300 nan 0.000 0.637 123 T N 0.681 115.185 114.554 -0.082 0.000 2.813 123 T HA 0.188 4.515 4.350 -0.038 0.000 0.297 123 T C -1.475 173.128 174.700 -0.162 0.000 1.036 123 T CA -1.464 60.594 62.100 -0.070 0.000 1.044 123 T CB 1.094 69.939 68.868 -0.038 0.000 0.993 123 T HN 0.111 nan 8.240 nan 0.000 0.535 124 P HA -0.064 nan 4.420 nan 0.000 0.216 124 P C -1.450 175.790 177.300 -0.101 0.000 1.157 124 P CA 1.471 64.527 63.100 -0.073 0.000 0.880 124 P CB -1.196 30.491 31.700 -0.022 0.000 0.791 125 P HA -0.086 nan 4.420 nan 0.000 0.218 125 P C 1.569 178.804 177.300 -0.109 0.000 1.149 125 P CA 1.007 64.062 63.100 -0.074 0.000 0.817 125 P CB -0.444 31.226 31.700 -0.050 0.000 0.785 126 V N 0.057 119.868 119.914 -0.172 0.000 2.379 126 V HA -0.236 3.861 4.120 -0.038 0.000 0.245 126 V C 2.748 178.671 176.094 -0.285 0.000 1.044 126 V CA 1.789 63.968 62.300 -0.201 0.000 1.036 126 V CB -1.235 30.452 31.823 -0.227 0.000 0.664 126 V HN 0.183 nan 8.190 nan 0.000 0.453 127 Q N 0.183 119.657 119.800 -0.543 0.000 2.084 127 Q HA -0.214 4.103 4.340 -0.038 0.000 0.202 127 Q C 2.245 178.226 176.000 -0.031 0.000 0.978 127 Q CA 1.969 57.537 55.803 -0.391 0.000 0.844 127 Q CB -0.255 28.329 28.738 -0.257 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.426 128 A N 0.862 123.651 122.820 -0.052 0.000 1.902 128 A HA -0.133 4.164 4.320 -0.038 0.000 0.217 128 A C 2.294 179.877 177.584 -0.001 0.000 1.181 128 A CA 1.748 53.781 52.037 -0.005 0.000 0.623 128 A CB -0.967 18.023 19.000 -0.016 0.000 0.818 128 A HN 0.573 nan 8.150 nan 0.000 0.443 129 A N -1.636 121.161 122.820 -0.039 0.000 1.902 129 A HA -0.093 4.204 4.320 -0.038 0.000 0.217 129 A C 2.091 179.609 177.584 -0.110 0.000 1.181 129 A CA 1.579 53.559 52.037 -0.096 0.000 0.623 129 A CB -0.798 18.106 19.000 -0.159 0.000 0.818 129 A HN 0.563 nan 8.150 nan 0.000 0.443 130 Y N 0.205 120.507 120.300 0.004 0.000 2.352 130 Y HA -0.170 4.356 4.550 -0.041 0.000 0.292 130 Y C 2.773 178.721 175.900 0.080 0.000 1.136 130 Y CA 1.605 59.748 58.100 0.072 0.000 1.227 130 Y CB -0.004 38.576 38.460 0.201 0.000 0.991 130 Y HN 0.322 nan 8.280 nan 0.000 0.545 131 Q N 0.378 120.296 119.800 0.196 0.000 2.079 131 Q HA -0.166 4.151 4.340 -0.038 0.000 0.200 131 Q C 2.041 178.100 176.000 0.097 0.000 0.974 131 Q CA 1.322 57.212 55.803 0.145 0.000 0.840 131 Q CB -0.278 28.528 28.738 0.113 0.000 0.898 131 Q HN 0.483 nan 8.270 nan 0.000 0.430 132 K N 0.014 120.446 120.400 0.053 0.000 2.032 132 K HA -0.102 4.195 4.320 -0.038 0.000 0.209 132 K C 2.223 178.840 176.600 0.028 0.000 1.048 132 K CA 1.363 57.667 56.287 0.028 0.000 0.927 132 K CB -0.179 32.319 32.500 -0.003 0.000 0.712 132 K HN -0.023 nan 8.250 nan 0.000 0.441 133 V N 0.926 120.847 119.914 0.012 0.000 2.287 133 V HA -0.231 3.866 4.120 -0.038 0.000 0.248 133 V C 2.241 178.398 176.094 0.106 0.000 1.053 133 V CA 1.575 63.887 62.300 0.020 0.000 1.027 133 V CB -0.342 31.451 31.823 -0.050 0.000 0.646 133 V HN 0.122 nan 8.190 nan 0.000 0.447 134 V N -0.063 119.956 119.914 0.175 0.000 2.427 134 V HA -0.211 3.886 4.120 -0.038 0.000 0.248 134 V C 2.632 178.811 176.094 0.141 0.000 1.051 134 V CA 1.873 64.318 62.300 0.242 0.000 1.048 134 V CB -0.698 31.273 31.823 0.247 0.000 0.666 134 V HN 0.562 nan 8.190 nan 0.000 0.456 135 A N 0.075 122.956 122.820 0.103 0.000 1.933 135 A HA -0.069 4.228 4.320 -0.038 0.000 0.218 135 A C 2.380 179.993 177.584 0.048 0.000 1.175 135 A CA 1.831 53.914 52.037 0.076 0.000 0.628 135 A CB -1.101 17.940 19.000 0.069 0.000 0.814 135 A HN 0.527 nan 8.150 nan 0.000 0.444 136 G N -0.477 108.344 108.800 0.034 0.000 2.421 136 G HA2 -0.125 3.812 3.960 -0.038 0.000 0.216 136 G HA3 -0.125 3.812 3.960 -0.038 0.000 0.216 136 G C 1.522 176.389 174.900 -0.054 0.000 1.171 136 G CA 1.286 46.392 45.100 0.010 0.000 0.775 136 G HN 0.308 nan 8.290 nan 0.000 0.543 137 V N 1.596 121.440 119.914 -0.116 0.000 2.295 137 V HA -0.117 3.980 4.120 -0.038 0.000 0.246 137 V C 3.345 179.185 176.094 -0.425 0.000 1.049 137 V CA 2.019 64.076 62.300 -0.405 0.000 1.024 137 V CB -0.890 30.627 31.823 -0.511 0.000 0.648 137 V HN 0.480 nan 8.190 nan 0.000 0.447 138 A N 0.351 123.064 122.820 -0.180 0.000 1.908 138 A HA -0.247 4.050 4.320 -0.038 0.000 0.218 138 A C 2.086 179.661 177.584 -0.016 0.000 1.181 138 A CA 2.090 54.086 52.037 -0.069 0.000 0.627 138 A CB -0.673 18.387 19.000 0.101 0.000 0.818 138 A HN 0.599 nan 8.150 nan 0.000 0.445 139 N N 0.246 118.963 118.700 0.029 0.000 2.188 139 N HA -0.090 4.627 4.740 -0.038 0.000 0.184 139 N C 1.894 177.455 175.510 0.085 0.000 1.018 139 N CA 1.436 54.567 53.050 0.134 0.000 0.858 139 N CB -0.459 38.117 38.487 0.147 0.000 0.989 139 N HN 0.484 nan 8.380 nan 0.000 0.426 140 A N 1.164 123.952 122.820 -0.054 0.000 1.930 140 A HA -0.005 4.292 4.320 -0.038 0.000 0.217 140 A C 2.379 179.876 177.584 -0.144 0.000 1.175 140 A CA 0.706 52.704 52.037 -0.065 0.000 0.627 140 A CB -0.598 18.369 19.000 -0.054 0.000 0.815 140 A HN 0.185 nan 8.150 nan 0.000 0.443 141 L N -0.969 120.018 121.223 -0.392 0.000 2.093 141 L HA -0.128 4.189 4.340 -0.038 0.000 0.208 141 L C 2.727 179.406 176.870 -0.317 0.000 1.085 141 L CA 0.998 55.480 54.840 -0.596 0.000 0.755 141 L CB -0.257 41.032 42.059 -1.282 0.000 0.904 141 L HN 0.433 nan 8.230 nan 0.000 0.435 142 A N -1.898 120.894 122.820 -0.048 0.000 2.238 142 A HA -0.158 4.139 4.320 -0.038 0.000 0.208 142 A C 1.747 179.217 177.584 -0.190 0.000 1.177 142 A CA 0.399 52.540 52.037 0.173 0.000 0.804 142 A CB -0.707 18.434 19.000 0.235 0.000 0.823 142 A HN 0.473 nan 8.150 nan 0.000 0.482 143 H N 0.916 119.893 119.070 -0.154 0.000 2.357 143 H HA -0.144 4.389 4.556 -0.039 0.000 0.296 143 H C 1.668 176.932 175.328 -0.107 0.000 1.108 143 H CA 2.164 58.166 56.048 -0.077 0.000 1.273 143 H CB 0.173 29.933 29.762 -0.003 0.000 1.367 143 H HN 0.193 nan 8.280 nan 0.000 0.498 144 K N -0.121 120.156 120.400 -0.206 0.000 2.360 144 K HA -0.141 4.156 4.320 -0.038 0.000 0.201 144 K C 1.423 177.838 176.600 -0.308 0.000 1.046 144 K CA 0.930 57.052 56.287 -0.276 0.000 0.945 144 K CB -0.282 32.042 32.500 -0.293 0.000 0.750 144 K HN 0.507 nan 8.250 nan 0.000 0.464 145 Y N -0.382 119.799 120.300 -0.199 0.000 2.490 145 Y HA 0.054 4.595 4.550 -0.015 0.000 0.285 145 Y C 1.123 176.987 175.900 -0.061 0.000 1.117 145 Y CA -0.006 58.010 58.100 -0.141 0.000 1.262 145 Y CB -0.109 38.244 38.460 -0.178 0.000 1.043 145 Y HN 0.163 nan 8.280 nan 0.000 0.553 146 H N 0.000 119.083 119.070 0.022 0.000 2.539 146 H HA 0.000 4.527 4.556 -0.048 0.000 0.296 146 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 146 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496