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 1ygf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLAVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 H N 2.967 122.019 119.070 -0.030 0.000 3.981 2 H HA 0.223 4.778 4.556 -0.002 0.000 0.208 2 H C -1.221 174.085 175.328 -0.037 0.000 1.611 2 H CA 0.007 56.038 56.048 -0.029 0.000 1.470 2 H CB 0.270 30.020 29.762 -0.021 0.000 1.777 2 H HN 0.397 nan 8.280 nan 0.000 0.727 3 L N 4.105 125.184 121.223 -0.239 0.000 2.261 3 L HA 0.079 4.418 4.340 -0.001 0.000 0.289 3 L C 0.845 177.530 176.870 -0.307 0.000 1.059 3 L CA -0.156 54.524 54.840 -0.267 0.000 0.816 3 L CB 1.278 43.235 42.059 -0.169 0.000 1.191 3 L HN 0.496 nan 8.230 nan 0.000 0.431 4 T N 1.811 116.147 114.554 -0.365 0.000 2.868 4 T HA 0.321 4.670 4.350 -0.001 0.000 0.292 4 T C -1.765 172.843 174.700 -0.153 0.000 1.028 4 T CA -1.518 60.432 62.100 -0.251 0.000 1.059 4 T CB 1.028 69.768 68.868 -0.213 0.000 0.991 4 T HN 0.379 nan 8.240 nan 0.000 0.531 5 P HA -0.186 nan 4.420 nan 0.000 0.215 5 P C 1.718 178.973 177.300 -0.074 0.000 1.157 5 P CA 1.323 64.374 63.100 -0.080 0.000 0.874 5 P CB 0.035 31.701 31.700 -0.058 0.000 0.790 6 E N 0.561 120.720 120.200 -0.067 0.000 2.051 6 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 6 E C 1.859 178.418 176.600 -0.069 0.000 0.991 6 E CA 1.277 57.644 56.400 -0.056 0.000 0.799 6 E CB -1.244 28.430 29.700 -0.043 0.000 0.748 6 E HN 0.376 nan 8.360 nan 0.000 0.449 7 E N 1.036 121.182 120.200 -0.090 0.000 2.171 7 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 7 E C 2.111 178.637 176.600 -0.123 0.000 0.997 7 E CA 1.135 57.471 56.400 -0.107 0.000 0.810 7 E CB -0.094 29.524 29.700 -0.137 0.000 0.738 7 E HN 0.217 nan 8.360 nan 0.000 0.467 8 K N 0.292 120.620 120.400 -0.119 0.000 2.167 8 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 8 K C 2.309 178.854 176.600 -0.092 0.000 1.052 8 K CA 1.113 57.327 56.287 -0.122 0.000 0.956 8 K CB 0.096 32.527 32.500 -0.114 0.000 0.735 8 K HN 0.021 nan 8.250 nan 0.000 0.451 9 S N -0.297 115.363 115.700 -0.065 0.000 2.458 9 S HA 0.059 4.528 4.470 -0.001 0.000 0.223 9 S C 1.987 176.578 174.600 -0.015 0.000 1.019 9 S CA 0.589 58.767 58.200 -0.036 0.000 0.937 9 S CB 0.237 63.420 63.200 -0.029 0.000 0.788 9 S HN 0.287 nan 8.310 nan 0.000 0.511 10 A N 1.136 123.942 122.820 -0.024 0.000 1.968 10 A HA 0.174 4.493 4.320 -0.001 0.000 0.217 10 A C 2.326 179.942 177.584 0.054 0.000 1.169 10 A CA 1.320 53.361 52.037 0.006 0.000 0.638 10 A CB -0.953 18.041 19.000 -0.010 0.000 0.812 10 A HN 0.442 nan 8.150 nan 0.000 0.446 11 V N -0.498 119.401 119.914 -0.025 0.000 2.358 11 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 11 V C 2.736 178.896 176.094 0.110 0.000 1.047 11 V CA 2.493 64.743 62.300 -0.084 0.000 1.035 11 V CB -0.695 30.864 31.823 -0.439 0.000 0.658 11 V HN 0.599 nan 8.190 nan 0.000 0.452 12 T N -0.053 114.535 114.554 0.056 0.000 2.857 12 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 12 T C 1.995 176.794 174.700 0.165 0.000 1.048 12 T CA 1.293 63.467 62.100 0.124 0.000 1.139 12 T CB -0.285 68.607 68.868 0.040 0.000 0.874 12 T HN 0.552 nan 8.240 nan 0.000 0.455 13 A N 1.461 124.345 122.820 0.106 0.000 1.858 13 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 13 A C 2.228 179.868 177.584 0.094 0.000 1.190 13 A CA 1.409 53.494 52.037 0.080 0.000 0.617 13 A CB -0.922 18.103 19.000 0.042 0.000 0.827 13 A HN 0.408 nan 8.150 nan 0.000 0.443 14 L N -1.238 120.058 121.223 0.122 0.000 2.017 14 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 14 L C 2.316 179.271 176.870 0.141 0.000 1.073 14 L CA 1.890 56.753 54.840 0.039 0.000 0.745 14 L CB -0.588 41.536 42.059 0.109 0.000 0.894 14 L HN 0.680 nan 8.230 nan 0.000 0.432 15 W N 0.351 121.743 121.300 0.154 0.000 2.364 15 W HA -0.157 4.502 4.660 -0.002 0.000 0.281 15 W C 1.917 178.519 176.519 0.139 0.000 1.219 15 W CA 1.226 58.686 57.345 0.193 0.000 1.220 15 W CB -0.318 29.280 29.460 0.231 0.000 1.127 15 W HN 0.408 nan 8.180 nan 0.000 0.556 16 G N 0.572 109.465 108.800 0.155 0.000 2.448 16 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 16 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 16 G C 1.556 176.455 174.900 -0.002 0.000 1.127 16 G CA 0.762 45.902 45.100 0.067 0.000 0.766 16 G HN 0.239 nan 8.290 nan 0.000 0.552 17 K N -0.441 119.969 120.400 0.016 0.000 2.243 17 K HA 0.173 4.492 4.320 -0.001 0.000 0.201 17 K C 0.741 177.370 176.600 0.049 0.000 1.051 17 K CA -0.345 55.995 56.287 0.089 0.000 0.970 17 K CB 0.246 32.895 32.500 0.249 0.000 0.755 17 K HN 0.124 nan 8.250 nan 0.000 0.465 18 V N 3.234 123.079 119.914 -0.116 0.000 2.720 18 V HA -0.115 4.004 4.120 -0.001 0.000 0.307 18 V C 0.342 176.293 176.094 -0.237 0.000 1.071 18 V CA 0.092 62.224 62.300 -0.279 0.000 1.199 18 V CB 0.374 31.659 31.823 -0.897 0.000 0.900 18 V HN 0.310 nan 8.190 nan 0.000 0.494 19 N N 4.605 123.209 118.700 -0.159 0.000 2.645 19 N HA 0.092 4.831 4.740 -0.001 0.000 0.233 19 N C 0.756 176.198 175.510 -0.113 0.000 1.058 19 N CA 0.129 53.117 53.050 -0.104 0.000 0.942 19 N CB 1.241 39.693 38.487 -0.059 0.000 1.210 19 N HN 0.528 nan 8.380 nan 0.000 0.512 20 V N 1.107 120.952 119.914 -0.114 0.000 2.392 20 V HA -0.184 3.936 4.120 -0.001 0.000 0.249 20 V C 1.432 177.519 176.094 -0.011 0.000 1.059 20 V CA 1.723 63.988 62.300 -0.058 0.000 1.051 20 V CB -0.383 31.469 31.823 0.050 0.000 0.658 20 V HN 0.381 nan 8.190 nan 0.000 0.455 21 D N 0.254 120.651 120.400 -0.006 0.000 2.133 21 D HA -0.262 4.377 4.640 -0.001 0.000 0.192 21 D C 2.102 178.396 176.300 -0.011 0.000 1.001 21 D CA 2.418 56.418 54.000 0.001 0.000 0.844 21 D CB -0.073 40.727 40.800 -0.001 0.000 0.944 21 D HN 0.761 nan 8.370 nan 0.000 0.447 22 E N 0.066 120.253 120.200 -0.022 0.000 2.016 22 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 22 E C 2.297 178.872 176.600 -0.041 0.000 0.985 22 E CA 0.429 56.819 56.400 -0.017 0.000 0.802 22 E CB 0.042 29.746 29.700 0.006 0.000 0.762 22 E HN -0.074 nan 8.360 nan 0.000 0.448 23 V N 0.582 120.440 119.914 -0.094 0.000 2.324 23 V HA -0.275 3.845 4.120 -0.001 0.000 0.250 23 V C 2.258 178.290 176.094 -0.104 0.000 1.060 23 V CA 2.074 64.272 62.300 -0.170 0.000 1.042 23 V CB -0.998 30.683 31.823 -0.236 0.000 0.650 23 V HN 0.550 nan 8.190 nan 0.000 0.450 24 G N -0.327 108.442 108.800 -0.052 0.000 2.442 24 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.219 24 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.219 24 G C 1.606 176.485 174.900 -0.036 0.000 1.141 24 G CA 0.956 46.037 45.100 -0.032 0.000 0.763 24 G HN 0.604 nan 8.290 nan 0.000 0.554 25 G N 0.173 108.955 108.800 -0.030 0.000 2.418 25 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 25 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 25 G C 1.633 176.513 174.900 -0.034 0.000 1.158 25 G CA 0.981 46.066 45.100 -0.025 0.000 0.771 25 G HN 0.453 nan 8.290 nan 0.000 0.545 26 E N 0.412 120.585 120.200 -0.046 0.000 2.072 26 E HA -0.019 4.330 4.350 -0.001 0.000 0.190 26 E C 2.988 179.549 176.600 -0.065 0.000 0.982 26 E CA 0.797 57.166 56.400 -0.051 0.000 0.803 26 E CB -0.135 29.534 29.700 -0.052 0.000 0.755 26 E HN 0.364 nan 8.360 nan 0.000 0.453 27 A N 1.389 124.163 122.820 -0.076 0.000 1.873 27 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 27 A C 2.186 179.743 177.584 -0.045 0.000 1.186 27 A CA 1.008 53.003 52.037 -0.070 0.000 0.616 27 A CB -0.637 18.312 19.000 -0.085 0.000 0.823 27 A HN 0.227 nan 8.150 nan 0.000 0.442 28 L N 0.176 121.376 121.223 -0.038 0.000 2.042 28 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 28 L C 2.343 179.182 176.870 -0.051 0.000 1.076 28 L CA 2.380 57.203 54.840 -0.029 0.000 0.749 28 L CB -0.922 41.131 42.059 -0.009 0.000 0.893 28 L HN 0.315 nan 8.230 nan 0.000 0.432 29 G N -1.421 107.349 108.800 -0.049 0.000 2.394 29 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 29 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 29 G C 1.777 176.640 174.900 -0.061 0.000 1.165 29 G CA 0.530 45.598 45.100 -0.053 0.000 0.784 29 G HN 0.327 nan 8.290 nan 0.000 0.535 30 R N -0.536 119.926 120.500 -0.064 0.000 2.083 30 R HA -0.056 4.283 4.340 -0.001 0.000 0.237 30 R C 2.520 178.778 176.300 -0.070 0.000 1.137 30 R CA 1.378 57.429 56.100 -0.080 0.000 0.951 30 R CB -0.522 29.727 30.300 -0.086 0.000 0.851 30 R HN 0.380 nan 8.270 nan 0.000 0.434 31 L N 1.168 122.376 121.223 -0.024 0.000 2.013 31 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 31 L C 1.873 178.738 176.870 -0.010 0.000 1.073 31 L CA 1.794 56.659 54.840 0.041 0.000 0.753 31 L CB -0.405 41.680 42.059 0.044 0.000 0.890 31 L HN 0.183 nan 8.230 nan 0.000 0.432 32 L N -1.472 119.723 121.223 -0.047 0.000 2.265 32 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 32 L C 2.100 178.918 176.870 -0.087 0.000 1.117 32 L CA 0.633 55.436 54.840 -0.062 0.000 0.782 32 L CB -0.357 41.661 42.059 -0.069 0.000 0.914 32 L HN 0.225 nan 8.230 nan 0.000 0.441 33 V N -1.997 117.850 119.914 -0.112 0.000 2.922 33 V HA -0.046 4.073 4.120 -0.001 0.000 0.242 33 V C 2.054 178.018 176.094 -0.217 0.000 1.094 33 V CA 0.496 62.718 62.300 -0.130 0.000 1.106 33 V CB 0.987 32.748 31.823 -0.104 0.000 0.799 33 V HN 0.098 nan 8.190 nan 0.000 0.474 34 V N -0.789 118.924 119.914 -0.334 0.000 2.809 34 V HA -0.075 4.044 4.120 -0.001 0.000 0.256 34 V C 0.733 176.266 176.094 -0.935 0.000 1.080 34 V CA 1.357 63.288 62.300 -0.615 0.000 1.102 34 V CB -0.652 30.697 31.823 -0.790 0.000 0.705 34 V HN 0.681 nan 8.190 nan 0.000 0.475 35 Y N -1.655 118.400 120.300 -0.409 0.000 2.501 35 Y HA 0.381 4.930 4.550 -0.002 0.000 0.331 35 Y C -1.715 173.682 175.900 -0.837 0.000 0.950 35 Y CA -2.782 54.732 58.100 -0.977 0.000 1.120 35 Y CB 0.097 37.837 38.460 -1.200 0.000 1.154 35 Y HN 0.133 nan 8.280 nan 0.000 0.630 36 P HA -0.279 nan 4.420 nan 0.000 0.223 36 P C 1.146 178.472 177.300 0.043 0.000 1.153 36 P CA 2.237 65.303 63.100 -0.056 0.000 0.853 36 P CB -0.167 31.571 31.700 0.062 0.000 0.777 37 W N -0.633 120.736 121.300 0.115 0.000 2.961 37 W HA 0.086 4.745 4.660 -0.002 0.000 0.240 37 W C 1.098 177.682 176.519 0.108 0.000 1.305 37 W CA 1.064 58.457 57.345 0.080 0.000 1.465 37 W CB -1.987 27.513 29.460 0.066 0.000 1.135 37 W HN -0.012 nan 8.180 nan 0.000 0.688 38 T N -2.670 111.876 114.554 -0.013 0.000 3.163 38 T HA 0.145 4.494 4.350 -0.001 0.000 0.252 38 T C 1.313 176.219 174.700 0.342 0.000 1.056 38 T CA 0.116 62.344 62.100 0.213 0.000 0.947 38 T CB -0.103 68.831 68.868 0.109 0.000 1.016 38 T HN 0.382 nan 8.240 nan 0.000 0.554 39 Q N 1.032 120.947 119.800 0.192 0.000 2.269 39 Q HA 0.049 4.388 4.340 -0.001 0.000 0.201 39 Q C 2.551 178.630 176.000 0.132 0.000 0.946 39 Q CA 0.556 56.484 55.803 0.208 0.000 0.877 39 Q CB -0.093 28.705 28.738 0.100 0.000 0.963 39 Q HN 0.670 nan 8.270 nan 0.000 0.472 40 R N 0.183 120.661 120.500 -0.037 0.000 2.185 40 R HA -0.181 4.159 4.340 -0.001 0.000 0.247 40 R C 1.010 177.054 176.300 -0.425 0.000 1.159 40 R CA 1.590 57.529 56.100 -0.268 0.000 0.988 40 R CB -0.487 29.553 30.300 -0.433 0.000 0.871 40 R HN 0.227 nan 8.270 nan 0.000 0.458 41 F N -0.313 119.527 119.950 -0.183 0.000 2.789 41 F HA 0.205 4.733 4.527 0.000 0.000 0.300 41 F C 0.277 175.499 175.800 -0.962 0.000 1.132 41 F CA 0.090 57.755 58.000 -0.558 0.000 1.404 41 F CB 0.435 38.991 39.000 -0.740 0.000 1.114 41 F HN -0.104 nan 8.300 nan 0.000 0.584 42 F N -0.166 119.675 119.950 -0.182 0.000 2.576 42 F HA 0.190 4.716 4.527 -0.002 0.000 0.365 42 F C 1.176 176.775 175.800 -0.334 0.000 1.506 42 F CA -0.939 56.737 58.000 -0.540 0.000 1.113 42 F CB -0.368 38.076 39.000 -0.928 0.000 1.293 42 F HN 0.003 nan 8.300 nan 0.000 0.540 43 E N -0.713 119.441 120.200 -0.077 0.000 2.502 43 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 43 E C 1.107 177.728 176.600 0.035 0.000 1.062 43 E CA 0.915 57.310 56.400 -0.008 0.000 0.867 43 E CB 0.060 29.742 29.700 -0.030 0.000 0.888 43 E HN 0.384 nan 8.360 nan 0.000 0.510 44 S N -0.448 115.278 115.700 0.043 0.000 2.556 44 S HA 0.159 4.629 4.470 -0.001 0.000 0.216 44 S C 1.150 175.956 174.600 0.344 0.000 0.970 44 S CA -0.617 57.671 58.200 0.146 0.000 0.912 44 S CB -0.675 62.600 63.200 0.125 0.000 0.790 44 S HN 0.339 nan 8.310 nan 0.000 0.504 45 F N 2.403 122.401 119.950 0.080 0.000 2.811 45 F HA 0.293 4.819 4.527 -0.001 0.000 0.301 45 F C 1.966 177.788 175.800 0.037 0.000 1.151 45 F CA -0.061 57.974 58.000 0.058 0.000 1.412 45 F CB -0.021 39.016 39.000 0.062 0.000 1.113 45 F HN 0.570 nan 8.300 nan 0.000 0.579 46 G N 0.844 109.768 108.800 0.207 0.000 2.496 46 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.243 46 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.243 46 G C -0.737 174.222 174.900 0.098 0.000 1.176 46 G CA -0.310 44.861 45.100 0.117 0.000 0.940 46 G HN 0.189 nan 8.290 nan 0.000 0.573 47 D N 1.321 121.763 120.400 0.069 0.000 2.382 47 D HA 0.424 5.063 4.640 -0.001 0.000 0.259 47 D C 0.915 177.250 176.300 0.058 0.000 1.224 47 D CA 0.292 54.324 54.000 0.052 0.000 0.894 47 D CB 0.062 40.882 40.800 0.033 0.000 1.127 47 D HN 0.473 nan 8.370 nan 0.000 0.487 48 L N 3.085 124.340 121.223 0.054 0.000 3.193 48 L HA 0.120 4.459 4.340 -0.001 0.000 0.305 48 L C 1.344 178.230 176.870 0.028 0.000 1.299 48 L CA -0.219 54.648 54.840 0.046 0.000 0.904 48 L CB 0.370 42.465 42.059 0.061 0.000 1.331 48 L HN 0.306 nan 8.230 nan 0.000 0.588 49 S N -2.292 113.422 115.700 0.022 0.000 2.486 49 S HA 0.100 4.570 4.470 -0.001 0.000 0.220 49 S C 0.911 175.516 174.600 0.008 0.000 1.011 49 S CA 0.391 58.601 58.200 0.016 0.000 0.921 49 S CB 0.045 63.254 63.200 0.016 0.000 0.785 49 S HN 0.480 nan 8.310 nan 0.000 0.517 50 T N -2.579 111.977 114.554 0.003 0.000 2.864 50 T HA 0.572 4.921 4.350 -0.001 0.000 0.299 50 T C -2.812 171.880 174.700 -0.012 0.000 1.166 50 T CA -1.624 60.473 62.100 -0.005 0.000 1.007 50 T CB 1.349 70.214 68.868 -0.005 0.000 1.219 50 T HN -0.244 nan 8.240 nan 0.000 0.506 51 P HA -0.057 nan 4.420 nan 0.000 0.215 51 P C 1.068 178.353 177.300 -0.025 0.000 1.157 51 P CA 1.112 64.194 63.100 -0.030 0.000 0.868 51 P CB -0.016 31.661 31.700 -0.038 0.000 0.788 52 D N -0.459 119.929 120.400 -0.020 0.000 2.104 52 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 52 D C 2.016 178.308 176.300 -0.012 0.000 0.994 52 D CA 1.813 55.803 54.000 -0.017 0.000 0.830 52 D CB -0.807 39.985 40.800 -0.014 0.000 0.959 52 D HN 0.073 nan 8.370 nan 0.000 0.452 53 A N 0.781 123.597 122.820 -0.007 0.000 1.940 53 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 53 A C 2.599 180.185 177.584 0.002 0.000 1.176 53 A CA 1.353 53.390 52.037 0.000 0.000 0.631 53 A CB -0.712 18.292 19.000 0.008 0.000 0.814 53 A HN 0.156 nan 8.150 nan 0.000 0.446 54 V N -0.053 119.861 119.914 -0.001 0.000 2.270 54 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 54 V C 2.661 178.748 176.094 -0.013 0.000 1.043 54 V CA 1.953 64.253 62.300 -0.001 0.000 1.014 54 V CB -0.664 31.151 31.823 -0.013 0.000 0.645 54 V HN 0.504 nan 8.190 nan 0.000 0.447 55 M N 0.586 120.174 119.600 -0.022 0.000 2.213 55 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 55 M C 2.090 178.376 176.300 -0.023 0.000 1.062 55 M CA 1.968 57.252 55.300 -0.026 0.000 1.105 55 M CB -1.573 31.010 32.600 -0.029 0.000 1.385 55 M HN 0.458 nan 8.290 nan 0.000 0.417 56 G N -0.209 108.579 108.800 -0.020 0.000 3.042 56 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.212 56 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.212 56 G C 0.607 175.492 174.900 -0.025 0.000 1.166 56 G CA -0.256 44.831 45.100 -0.021 0.000 0.767 56 G HN 0.361 nan 8.290 nan 0.000 0.546 57 N N 1.412 120.097 118.700 -0.024 0.000 2.427 57 N HA 0.096 4.835 4.740 -0.001 0.000 0.269 57 N C -1.541 173.927 175.510 -0.070 0.000 1.235 57 N CA -1.387 51.642 53.050 -0.035 0.000 0.934 57 N CB 1.853 40.331 38.487 -0.014 0.000 1.121 57 N HN -0.055 nan 8.380 nan 0.000 0.480 58 P HA -0.099 nan 4.420 nan 0.000 0.218 58 P C 0.944 178.151 177.300 -0.155 0.000 1.149 58 P CA 1.233 64.280 63.100 -0.088 0.000 0.817 58 P CB 0.383 32.043 31.700 -0.065 0.000 0.785 59 K N -0.625 119.630 120.400 -0.242 0.000 2.097 59 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 59 K C 1.923 178.125 176.600 -0.663 0.000 1.050 59 K CA 1.063 57.048 56.287 -0.504 0.000 0.938 59 K CB -0.760 31.355 32.500 -0.641 0.000 0.718 59 K HN 0.075 nan 8.250 nan 0.000 0.442 60 V N 2.102 121.792 119.914 -0.373 0.000 2.307 60 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 60 V C 2.169 178.226 176.094 -0.061 0.000 1.045 60 V CA 1.618 63.836 62.300 -0.136 0.000 1.024 60 V CB -0.334 31.481 31.823 -0.012 0.000 0.651 60 V HN 0.296 nan 8.190 nan 0.000 0.449 61 K N 0.563 120.920 120.400 -0.071 0.000 2.009 61 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 61 K C 2.334 178.919 176.600 -0.025 0.000 1.049 61 K CA 1.706 57.970 56.287 -0.038 0.000 0.929 61 K CB -0.643 31.834 32.500 -0.039 0.000 0.714 61 K HN 0.447 nan 8.250 nan 0.000 0.440 62 A N 1.297 124.087 122.820 -0.050 0.000 1.948 62 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 62 A C 2.000 179.616 177.584 0.053 0.000 1.177 62 A CA 2.083 54.111 52.037 -0.016 0.000 0.636 62 A CB -0.771 18.201 19.000 -0.047 0.000 0.815 62 A HN 0.390 nan 8.150 nan 0.000 0.449 63 H N -0.836 118.200 119.070 -0.057 0.000 2.403 63 H HA 0.096 4.651 4.556 -0.001 0.000 0.298 63 H C 2.185 177.567 175.328 0.090 0.000 1.059 63 H CA 1.412 57.500 56.048 0.066 0.000 1.363 63 H CB -0.481 29.397 29.762 0.193 0.000 1.410 63 H HN 0.350 nan 8.280 nan 0.000 0.528 64 G N 0.114 108.929 108.800 0.025 0.000 2.471 64 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 64 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 64 G C 1.667 176.551 174.900 -0.025 0.000 1.125 64 G CA 0.710 45.793 45.100 -0.029 0.000 0.775 64 G HN 0.437 nan 8.290 nan 0.000 0.548 65 K N 0.552 120.949 120.400 -0.005 0.000 2.097 65 K HA 0.006 4.325 4.320 -0.001 0.000 0.205 65 K C 2.298 178.916 176.600 0.031 0.000 1.050 65 K CA 1.281 57.579 56.287 0.019 0.000 0.938 65 K CB -0.163 32.350 32.500 0.022 0.000 0.718 65 K HN 0.255 nan 8.250 nan 0.000 0.442 66 K N 0.248 120.647 120.400 -0.001 0.000 2.103 66 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 66 K C 1.800 178.406 176.600 0.009 0.000 1.052 66 K CA 0.997 57.289 56.287 0.009 0.000 0.945 66 K CB 0.207 32.705 32.500 -0.003 0.000 0.722 66 K HN 0.011 nan 8.250 nan 0.000 0.443 67 V N 1.717 121.595 119.914 -0.060 0.000 2.453 67 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 67 V C 2.296 178.455 176.094 0.109 0.000 1.048 67 V CA 1.145 63.446 62.300 0.001 0.000 1.049 67 V CB -0.238 31.552 31.823 -0.055 0.000 0.672 67 V HN 0.369 nan 8.190 nan 0.000 0.457 68 L N 0.374 121.664 121.223 0.111 0.000 2.093 68 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 68 L C 2.593 179.648 176.870 0.308 0.000 1.085 68 L CA 2.005 56.980 54.840 0.224 0.000 0.755 68 L CB -1.435 40.746 42.059 0.203 0.000 0.904 68 L HN 0.483 nan 8.230 nan 0.000 0.435 69 G N -0.258 108.668 108.800 0.209 0.000 2.446 69 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 69 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 69 G C 1.705 176.730 174.900 0.209 0.000 1.168 69 G CA 0.921 46.138 45.100 0.195 0.000 0.771 69 G HN 0.494 nan 8.290 nan 0.000 0.551 70 A N -0.199 122.748 122.820 0.212 0.000 1.969 70 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 70 A C 2.148 179.915 177.584 0.305 0.000 1.169 70 A CA 1.296 53.475 52.037 0.236 0.000 0.635 70 A CB -0.421 18.737 19.000 0.263 0.000 0.810 70 A HN 0.381 nan 8.150 nan 0.000 0.445 71 F N 0.203 120.240 119.950 0.144 0.000 2.206 71 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 71 F C 2.649 178.439 175.800 -0.017 0.000 1.090 71 F CA 1.530 59.574 58.000 0.073 0.000 1.323 71 F CB -0.088 38.917 39.000 0.009 0.000 1.028 71 F HN 0.201 nan 8.300 nan 0.000 0.492 72 S N 0.070 115.949 115.700 0.298 0.000 2.356 72 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 72 S C 1.531 176.172 174.600 0.067 0.000 1.032 72 S CA 1.820 60.163 58.200 0.237 0.000 1.005 72 S CB -0.391 63.060 63.200 0.418 0.000 0.867 72 S HN 0.411 nan 8.310 nan 0.000 0.449 73 D N 0.376 120.830 120.400 0.089 0.000 2.219 73 D HA 0.035 4.674 4.640 -0.001 0.000 0.205 73 D C 1.994 178.298 176.300 0.006 0.000 0.970 73 D CA 0.978 55.011 54.000 0.055 0.000 0.851 73 D CB -0.583 40.246 40.800 0.049 0.000 0.943 73 D HN 0.443 nan 8.370 nan 0.000 0.488 74 G N 0.260 109.014 108.800 -0.077 0.000 2.432 74 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.219 74 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.219 74 G C 1.383 176.167 174.900 -0.194 0.000 1.135 74 G CA 0.175 45.192 45.100 -0.138 0.000 0.767 74 G HN 0.288 nan 8.290 nan 0.000 0.550 75 L N 0.619 121.655 121.223 -0.311 0.000 2.610 75 L HA 0.220 4.559 4.340 -0.001 0.000 0.232 75 L C 2.528 179.266 176.870 -0.219 0.000 1.149 75 L CA 0.339 54.978 54.840 -0.335 0.000 0.872 75 L CB 0.082 41.845 42.059 -0.494 0.000 0.992 75 L HN 0.290 nan 8.230 nan 0.000 0.447 76 A N -1.507 121.201 122.820 -0.186 0.000 2.387 76 A HA 0.129 4.448 4.320 -0.001 0.000 0.234 76 A C 0.112 177.338 177.584 -0.597 0.000 1.253 76 A CA 0.009 51.860 52.037 -0.311 0.000 0.894 76 A CB -0.359 18.467 19.000 -0.290 0.000 0.963 76 A HN 0.488 nan 8.150 nan 0.000 0.508 77 H N -0.682 118.294 119.070 -0.157 0.000 2.823 77 H HA 0.236 4.791 4.556 -0.001 0.000 0.222 77 H C 0.481 175.718 175.328 -0.153 0.000 1.414 77 H CA -0.651 55.307 56.048 -0.151 0.000 1.289 77 H CB 0.310 29.964 29.762 -0.180 0.000 1.970 77 H HN 0.082 nan 8.280 nan 0.000 0.517 78 L N 0.164 121.338 121.223 -0.082 0.000 2.349 78 L HA -0.108 4.231 4.340 -0.001 0.000 0.220 78 L C 0.656 177.486 176.870 -0.068 0.000 1.130 78 L CA 1.560 56.340 54.840 -0.100 0.000 0.791 78 L CB -0.335 41.646 42.059 -0.129 0.000 0.918 78 L HN 0.499 nan 8.230 nan 0.000 0.444 79 D N -1.611 118.763 120.400 -0.044 0.000 2.379 79 D HA 0.014 4.653 4.640 -0.001 0.000 0.208 79 D C 0.694 176.980 176.300 -0.024 0.000 1.065 79 D CA 0.291 54.271 54.000 -0.034 0.000 0.848 79 D CB 0.173 40.953 40.800 -0.033 0.000 0.949 79 D HN 0.106 nan 8.370 nan 0.000 0.509 80 N N 0.381 119.066 118.700 -0.024 0.000 2.687 80 N HA 0.169 4.909 4.740 -0.001 0.000 0.275 80 N C 0.526 175.973 175.510 -0.105 0.000 1.789 80 N CA -0.011 53.007 53.050 -0.054 0.000 0.806 80 N CB 0.141 38.594 38.487 -0.057 0.000 1.256 80 N HN -0.089 nan 8.380 nan 0.000 0.500 81 L N 0.320 121.500 121.223 -0.071 0.000 2.005 81 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 81 L C 2.109 178.957 176.870 -0.037 0.000 1.072 81 L CA 1.043 55.865 54.840 -0.030 0.000 0.744 81 L CB -0.184 41.906 42.059 0.051 0.000 0.895 81 L HN 0.313 nan 8.230 nan 0.000 0.433 82 K N 0.090 120.431 120.400 -0.099 0.000 2.052 82 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 82 K C 1.955 178.440 176.600 -0.191 0.000 1.053 82 K CA 1.798 57.928 56.287 -0.261 0.000 0.934 82 K CB -0.615 31.753 32.500 -0.220 0.000 0.717 82 K HN 0.428 nan 8.250 nan 0.000 0.450 83 G N -0.764 107.974 108.800 -0.104 0.000 2.534 83 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 83 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 83 G C 1.359 176.146 174.900 -0.188 0.000 1.128 83 G CA 0.886 45.937 45.100 -0.081 0.000 0.784 83 G HN 0.240 nan 8.290 nan 0.000 0.542 84 T N 0.328 114.682 114.554 -0.333 0.000 2.867 84 T HA 0.028 4.377 4.350 -0.001 0.000 0.268 84 T C 1.304 175.593 174.700 -0.685 0.000 1.057 84 T CA 0.627 62.356 62.100 -0.618 0.000 1.136 84 T CB -0.236 68.086 68.868 -0.910 0.000 0.874 84 T HN 0.342 nan 8.240 nan 0.000 0.466 85 F N 0.018 119.881 119.950 -0.146 0.000 2.654 85 F HA 0.486 5.012 4.527 -0.001 0.000 0.303 85 F C 1.922 177.698 175.800 -0.040 0.000 1.099 85 F CA -0.549 57.382 58.000 -0.116 0.000 1.270 85 F CB 0.001 38.895 39.000 -0.177 0.000 1.024 85 F HN 0.043 nan 8.300 nan 0.000 0.548 86 A N 0.604 123.489 122.820 0.109 0.000 1.892 86 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 86 A C 2.328 180.002 177.584 0.149 0.000 1.188 86 A CA 2.702 54.850 52.037 0.186 0.000 0.631 86 A CB -1.201 17.885 19.000 0.144 0.000 0.822 86 A HN 0.391 nan 8.150 nan 0.000 0.447 87 T N -2.001 112.611 114.554 0.097 0.000 2.812 87 T HA -0.022 4.327 4.350 -0.001 0.000 0.264 87 T C 1.637 176.416 174.700 0.132 0.000 1.042 87 T CA 1.199 63.352 62.100 0.088 0.000 1.140 87 T CB -0.343 68.556 68.868 0.052 0.000 0.870 87 T HN 0.091 nan 8.240 nan 0.000 0.445 88 L N 1.474 122.801 121.223 0.174 0.000 2.201 88 L HA 0.126 4.466 4.340 -0.001 0.000 0.212 88 L C 2.787 179.828 176.870 0.284 0.000 1.105 88 L CA 0.979 55.970 54.840 0.251 0.000 0.775 88 L CB -1.305 40.914 42.059 0.268 0.000 0.913 88 L HN 0.365 nan 8.230 nan 0.000 0.440 89 S N -0.944 114.886 115.700 0.216 0.000 2.348 89 S HA -0.130 4.339 4.470 -0.001 0.000 0.219 89 S C 1.848 176.538 174.600 0.149 0.000 1.033 89 S CA 0.885 59.229 58.200 0.240 0.000 0.974 89 S CB 0.004 63.385 63.200 0.302 0.000 0.868 89 S HN 0.461 nan 8.310 nan 0.000 0.459 90 E N 0.378 120.648 120.200 0.116 0.000 2.086 90 E HA -0.230 4.119 4.350 -0.001 0.000 0.200 90 E C 2.038 178.651 176.600 0.022 0.000 1.012 90 E CA 1.616 58.041 56.400 0.043 0.000 0.812 90 E CB -0.309 29.422 29.700 0.052 0.000 0.743 90 E HN 0.375 nan 8.360 nan 0.000 0.453 91 L N 0.240 121.516 121.223 0.089 0.000 2.017 91 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 91 L C 1.985 178.879 176.870 0.039 0.000 1.073 91 L CA 1.957 56.834 54.840 0.061 0.000 0.745 91 L CB -0.329 41.778 42.059 0.080 0.000 0.894 91 L HN 0.110 nan 8.230 nan 0.000 0.432 92 H N -2.468 116.650 119.070 0.079 0.000 2.489 92 H HA -0.149 4.406 4.556 -0.002 0.000 0.293 92 H C 2.223 177.578 175.328 0.045 0.000 1.066 92 H CA 1.530 57.670 56.048 0.153 0.000 1.305 92 H CB -0.181 29.834 29.762 0.421 0.000 1.386 92 H HN 0.547 nan 8.280 nan 0.000 0.551 93 C N -0.358 118.840 119.300 -0.171 0.000 2.543 93 C HA 0.008 4.467 4.460 -0.001 0.000 0.289 93 C C 2.147 176.997 174.990 -0.233 0.000 1.368 93 C CA 0.372 59.054 59.018 -0.561 0.000 1.778 93 C CB -0.141 26.708 27.740 -1.484 0.000 2.155 93 C HN 0.454 nan 8.230 nan 0.000 0.529 94 D N 0.399 120.715 120.400 -0.140 0.000 2.234 94 D HA 0.003 4.642 4.640 -0.001 0.000 0.205 94 D C 1.987 178.274 176.300 -0.022 0.000 0.962 94 D CA 1.106 55.081 54.000 -0.043 0.000 0.855 94 D CB -0.029 40.788 40.800 0.028 0.000 0.951 94 D HN 0.432 nan 8.370 nan 0.000 0.500 95 K N -0.676 119.709 120.400 -0.025 0.000 2.344 95 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 95 K C 1.910 178.496 176.600 -0.023 0.000 1.132 95 K CA 0.128 56.404 56.287 -0.019 0.000 0.935 95 K CB 0.342 32.830 32.500 -0.020 0.000 1.089 95 K HN -0.028 nan 8.250 nan 0.000 0.496 96 L N 0.019 121.219 121.223 -0.038 0.000 2.375 96 L HA 0.270 4.609 4.340 -0.001 0.000 0.215 96 L C 0.362 177.257 176.870 0.041 0.000 1.108 96 L CA 0.379 55.199 54.840 -0.034 0.000 0.830 96 L CB -0.194 41.788 42.059 -0.129 0.000 0.959 96 L HN 0.174 nan 8.230 nan 0.000 0.457 97 A N 0.507 123.355 122.820 0.048 0.000 2.667 97 A HA -0.131 4.188 4.320 -0.001 0.000 0.298 97 A C 0.018 177.710 177.584 0.180 0.000 1.483 97 A CA 0.261 52.358 52.037 0.101 0.000 0.738 97 A CB -2.304 16.746 19.000 0.085 0.000 1.067 97 A HN 0.089 nan 8.150 nan 0.000 0.451 98 V N 1.658 121.656 119.914 0.140 0.000 2.333 98 V HA 0.339 4.458 4.120 -0.001 0.000 0.274 98 V C 0.644 176.655 176.094 -0.138 0.000 1.028 98 V CA -0.281 61.962 62.300 -0.096 0.000 0.851 98 V CB 1.442 33.069 31.823 -0.326 0.000 1.000 98 V HN 0.697 nan 8.190 nan 0.000 0.456 99 D N 7.630 127.976 120.400 -0.089 0.000 2.586 99 D HA 0.012 4.651 4.640 -0.001 0.000 0.234 99 D C -1.588 174.401 176.300 -0.518 0.000 1.132 99 D CA -1.287 52.600 54.000 -0.189 0.000 0.860 99 D CB 1.707 42.483 40.800 -0.040 0.000 1.159 99 D HN 0.263 nan 8.370 nan 0.000 0.490 100 P HA -0.060 nan 4.420 nan 0.000 0.239 100 P C 0.761 177.763 177.300 -0.497 0.000 1.184 100 P CA 0.470 63.035 63.100 -0.892 0.000 0.760 100 P CB 0.303 31.628 31.700 -0.625 0.000 0.884 101 E N 0.494 120.505 120.200 -0.316 0.000 2.274 101 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 101 E C 1.430 177.946 176.600 -0.140 0.000 0.996 101 E CA 1.216 57.523 56.400 -0.155 0.000 0.840 101 E CB -0.898 28.754 29.700 -0.080 0.000 0.772 101 E HN 0.245 nan 8.360 nan 0.000 0.491 102 N N -0.748 117.816 118.700 -0.227 0.000 2.188 102 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 102 N C 1.093 176.568 175.510 -0.058 0.000 1.018 102 N CA 1.153 54.112 53.050 -0.151 0.000 0.858 102 N CB -0.209 38.159 38.487 -0.199 0.000 0.989 102 N HN 0.116 nan 8.380 nan 0.000 0.426 103 F N 1.568 121.459 119.950 -0.099 0.000 2.154 103 F HA -0.112 4.415 4.527 -0.001 0.000 0.301 103 F C 2.148 177.901 175.800 -0.079 0.000 1.087 103 F CA 0.926 58.863 58.000 -0.106 0.000 1.274 103 F CB -0.570 38.342 39.000 -0.147 0.000 1.009 103 F HN 0.043 nan 8.300 nan 0.000 0.485 104 R N 0.142 120.697 120.500 0.091 0.000 2.062 104 R HA -0.059 4.280 4.340 -0.001 0.000 0.229 104 R C 2.302 178.605 176.300 0.005 0.000 1.128 104 R CA 1.116 57.240 56.100 0.040 0.000 0.960 104 R CB -0.991 29.315 30.300 0.009 0.000 0.855 104 R HN 0.320 nan 8.270 nan 0.000 0.432 105 L N 0.919 122.108 121.223 -0.057 0.000 2.042 105 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 105 L C 2.525 179.374 176.870 -0.034 0.000 1.076 105 L CA 0.774 55.529 54.840 -0.141 0.000 0.749 105 L CB -0.531 41.319 42.059 -0.348 0.000 0.893 105 L HN 0.149 nan 8.230 nan 0.000 0.432 106 L N 0.460 121.687 121.223 0.006 0.000 2.012 106 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 106 L C 2.389 179.271 176.870 0.019 0.000 1.073 106 L CA 2.202 57.059 54.840 0.028 0.000 0.748 106 L CB -1.369 40.724 42.059 0.057 0.000 0.891 106 L HN 0.162 nan 8.230 nan 0.000 0.431 107 G N -0.477 108.346 108.800 0.039 0.000 2.491 107 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 107 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 107 G C 1.478 176.416 174.900 0.064 0.000 1.180 107 G CA 0.978 46.112 45.100 0.057 0.000 0.774 107 G HN 0.485 nan 8.290 nan 0.000 0.562 108 N N 0.362 119.101 118.700 0.066 0.000 2.120 108 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 108 N C 2.345 177.899 175.510 0.073 0.000 1.024 108 N CA 1.235 54.334 53.050 0.083 0.000 0.852 108 N CB -0.620 37.922 38.487 0.090 0.000 1.003 108 N HN 0.205 nan 8.380 nan 0.000 0.424 109 V N 1.578 121.533 119.914 0.069 0.000 2.407 109 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 109 V C 2.359 178.444 176.094 -0.015 0.000 1.055 109 V CA 1.010 63.335 62.300 0.043 0.000 1.049 109 V CB -0.533 31.317 31.823 0.045 0.000 0.662 109 V HN 0.195 nan 8.190 nan 0.000 0.455 110 L N 0.062 121.271 121.223 -0.024 0.000 1.994 110 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 110 L C 2.396 179.227 176.870 -0.064 0.000 1.071 110 L CA 1.867 56.665 54.840 -0.071 0.000 0.745 110 L CB -0.604 41.384 42.059 -0.117 0.000 0.892 110 L HN 0.110 nan 8.230 nan 0.000 0.431 111 V N -0.882 119.043 119.914 0.017 0.000 2.380 111 V HA -0.398 3.721 4.120 -0.001 0.000 0.251 111 V C 2.683 178.732 176.094 -0.076 0.000 1.063 111 V CA 1.993 64.325 62.300 0.054 0.000 1.055 111 V CB -0.933 31.006 31.823 0.192 0.000 0.657 111 V HN 0.682 nan 8.190 nan 0.000 0.455 112 C N -1.058 118.221 119.300 -0.035 0.000 2.446 112 C HA -0.087 4.372 4.460 -0.001 0.000 0.277 112 C C 2.747 177.668 174.990 -0.114 0.000 1.275 112 C CA 0.866 59.853 59.018 -0.053 0.000 1.727 112 C CB -0.696 27.036 27.740 -0.015 0.000 2.010 112 C HN 0.450 nan 8.230 nan 0.000 0.486 113 V N 0.965 120.799 119.914 -0.133 0.000 2.295 113 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 113 V C 2.305 178.249 176.094 -0.250 0.000 1.049 113 V CA 1.903 64.109 62.300 -0.156 0.000 1.024 113 V CB -0.576 31.131 31.823 -0.192 0.000 0.648 113 V HN 0.550 nan 8.190 nan 0.000 0.447 114 L N 0.021 121.030 121.223 -0.357 0.000 2.079 114 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 114 L C 2.673 179.195 176.870 -0.580 0.000 1.081 114 L CA 1.551 56.143 54.840 -0.414 0.000 0.752 114 L CB -0.811 40.947 42.059 -0.501 0.000 0.896 114 L HN 0.376 nan 8.230 nan 0.000 0.433 115 A N -1.049 121.233 122.820 -0.896 0.000 1.898 115 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 115 A C 2.281 179.797 177.584 -0.113 0.000 1.181 115 A CA 1.457 53.145 52.037 -0.582 0.000 0.620 115 A CB -0.912 17.916 19.000 -0.288 0.000 0.819 115 A HN 0.508 nan 8.150 nan 0.000 0.442 116 H N -1.354 117.624 119.070 -0.153 0.000 2.456 116 H HA -0.125 4.430 4.556 -0.001 0.000 0.296 116 H C 1.578 176.919 175.328 0.021 0.000 1.079 116 H CA 1.710 57.735 56.048 -0.039 0.000 1.322 116 H CB -0.089 29.661 29.762 -0.021 0.000 1.388 116 H HN 0.744 nan 8.280 nan 0.000 0.538 117 H N -1.882 116.977 119.070 -0.352 0.000 2.562 117 H HA 0.002 4.557 4.556 -0.002 0.000 0.267 117 H C 0.758 175.705 175.328 -0.636 0.000 0.959 117 H CA 0.297 56.007 56.048 -0.563 0.000 1.204 117 H CB 0.430 29.766 29.762 -0.709 0.000 1.430 117 H HN 0.312 nan 8.280 nan 0.000 0.545 118 F N -0.096 119.835 119.950 -0.032 0.000 2.706 118 F HA 0.213 4.739 4.527 -0.002 0.000 0.313 118 F C 1.793 177.607 175.800 0.023 0.000 1.096 118 F CA 0.176 58.179 58.000 0.004 0.000 1.219 118 F CB 0.740 39.778 39.000 0.063 0.000 1.051 118 F HN 0.125 nan 8.300 nan 0.000 0.568 119 G N 2.161 111.036 108.800 0.125 0.000 2.596 119 G HA2 -0.469 3.490 3.960 -0.001 0.000 0.334 119 G HA3 -0.469 3.490 3.960 -0.001 0.000 0.334 119 G C 1.488 176.493 174.900 0.175 0.000 1.351 119 G CA 0.723 45.887 45.100 0.107 0.000 0.965 119 G HN 0.344 nan 8.290 nan 0.000 0.533 120 K N 1.274 121.747 120.400 0.121 0.000 2.374 120 K HA -0.196 4.123 4.320 -0.001 0.000 0.202 120 K C 2.034 178.712 176.600 0.131 0.000 1.044 120 K CA 2.657 59.012 56.287 0.113 0.000 0.933 120 K CB -0.444 32.099 32.500 0.072 0.000 0.745 120 K HN 0.762 nan 8.250 nan 0.000 0.474 121 E N -0.442 119.862 120.200 0.173 0.000 2.204 121 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 121 E C 0.010 176.712 176.600 0.170 0.000 0.989 121 E CA 0.291 56.788 56.400 0.161 0.000 0.824 121 E CB -0.114 29.718 29.700 0.221 0.000 0.756 121 E HN 0.304 nan 8.360 nan 0.000 0.477 122 F N 2.427 122.416 119.950 0.065 0.000 2.666 122 F HA 0.056 4.583 4.527 -0.001 0.000 0.362 122 F C 0.268 176.090 175.800 0.037 0.000 1.190 122 F CA -0.150 57.870 58.000 0.034 0.000 1.328 122 F CB -0.725 38.320 39.000 0.074 0.000 1.682 122 F HN -0.178 nan 8.300 nan 0.000 0.623 123 T N 1.028 115.531 114.554 -0.084 0.000 2.856 123 T HA 0.130 4.479 4.350 -0.001 0.000 0.306 123 T C -1.413 173.191 174.700 -0.160 0.000 1.062 123 T CA -1.320 60.735 62.100 -0.075 0.000 1.083 123 T CB 1.071 69.910 68.868 -0.048 0.000 0.984 123 T HN 0.132 nan 8.240 nan 0.000 0.542 124 P HA -0.095 nan 4.420 nan 0.000 0.214 124 P C -1.380 175.859 177.300 -0.101 0.000 1.172 124 P CA 1.622 64.678 63.100 -0.074 0.000 0.925 124 P CB -1.281 30.404 31.700 -0.024 0.000 0.793 125 P HA -0.129 nan 4.420 nan 0.000 0.216 125 P C 1.661 178.905 177.300 -0.094 0.000 1.150 125 P CA 1.153 64.213 63.100 -0.066 0.000 0.843 125 P CB -0.464 31.208 31.700 -0.047 0.000 0.787 126 V N -0.025 119.797 119.914 -0.153 0.000 2.427 126 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 126 V C 2.725 178.682 176.094 -0.228 0.000 1.051 126 V CA 2.084 64.283 62.300 -0.167 0.000 1.048 126 V CB -1.228 30.463 31.823 -0.219 0.000 0.666 126 V HN 0.243 nan 8.190 nan 0.000 0.456 127 Q N 0.498 120.009 119.800 -0.482 0.000 2.119 127 Q HA -0.156 4.183 4.340 -0.001 0.000 0.201 127 Q C 2.137 178.114 176.000 -0.037 0.000 0.972 127 Q CA 1.945 57.500 55.803 -0.412 0.000 0.847 127 Q CB -0.346 28.161 28.738 -0.384 0.000 0.903 127 Q HN 0.546 nan 8.270 nan 0.000 0.433 128 A N 1.270 124.059 122.820 -0.051 0.000 1.902 128 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 128 A C 2.403 179.995 177.584 0.013 0.000 1.181 128 A CA 1.760 53.798 52.037 0.001 0.000 0.623 128 A CB -1.132 17.862 19.000 -0.010 0.000 0.818 128 A HN 0.613 nan 8.150 nan 0.000 0.443 129 A N -1.608 121.205 122.820 -0.010 0.000 1.877 129 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 129 A C 2.121 179.676 177.584 -0.048 0.000 1.186 129 A CA 1.635 53.642 52.037 -0.050 0.000 0.620 129 A CB -0.826 18.124 19.000 -0.082 0.000 0.822 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.165 120.465 120.300 -0.001 0.000 2.242 130 Y HA -0.197 4.353 4.550 -0.002 0.000 0.291 130 Y C 2.845 178.799 175.900 0.091 0.000 1.137 130 Y CA 1.745 59.895 58.100 0.083 0.000 1.181 130 Y CB -0.025 38.551 38.460 0.194 0.000 0.989 130 Y HN 0.329 nan 8.280 nan 0.000 0.527 131 Q N 0.355 120.281 119.800 0.210 0.000 2.181 131 Q HA -0.223 4.116 4.340 -0.001 0.000 0.205 131 Q C 2.005 178.056 176.000 0.085 0.000 0.980 131 Q CA 1.465 57.356 55.803 0.147 0.000 0.862 131 Q CB -0.264 28.542 28.738 0.113 0.000 0.905 131 Q HN 0.494 nan 8.270 nan 0.000 0.429 132 K N -0.104 120.321 120.400 0.043 0.000 2.057 132 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 132 K C 2.187 178.779 176.600 -0.014 0.000 1.050 132 K CA 0.900 57.193 56.287 0.010 0.000 0.935 132 K CB -0.016 32.475 32.500 -0.015 0.000 0.715 132 K HN -0.049 nan 8.250 nan 0.000 0.439 133 V N 1.182 121.069 119.914 -0.046 0.000 2.343 133 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 133 V C 2.211 178.298 176.094 -0.011 0.000 1.051 133 V CA 1.974 64.221 62.300 -0.088 0.000 1.036 133 V CB -0.349 31.360 31.823 -0.190 0.000 0.654 133 V HN 0.276 nan 8.190 nan 0.000 0.451 134 V N -1.782 118.195 119.914 0.104 0.000 2.788 134 V HA 0.106 4.225 4.120 -0.001 0.000 0.251 134 V C 2.335 178.464 176.094 0.058 0.000 1.068 134 V CA 1.431 63.823 62.300 0.154 0.000 1.090 134 V CB -0.802 31.147 31.823 0.210 0.000 0.710 134 V HN 0.348 nan 8.190 nan 0.000 0.467 135 A N 1.592 124.435 122.820 0.039 0.000 1.897 135 A HA 0.159 4.479 4.320 -0.001 0.000 0.215 135 A C 2.360 179.932 177.584 -0.020 0.000 1.181 135 A CA 1.626 53.673 52.037 0.016 0.000 0.620 135 A CB -1.402 17.613 19.000 0.024 0.000 0.821 135 A HN 0.636 nan 8.150 nan 0.000 0.443 136 G N -0.464 108.314 108.800 -0.036 0.000 2.446 136 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 136 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 136 G C 1.498 176.333 174.900 -0.110 0.000 1.168 136 G CA 1.356 46.418 45.100 -0.063 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.551 137 V N 1.326 121.148 119.914 -0.154 0.000 2.453 137 V HA -0.017 4.102 4.120 -0.001 0.000 0.247 137 V C 3.272 179.168 176.094 -0.330 0.000 1.048 137 V CA 1.701 63.814 62.300 -0.311 0.000 1.049 137 V CB -0.507 31.070 31.823 -0.410 0.000 0.672 137 V HN 0.475 nan 8.190 nan 0.000 0.457 138 A N 0.204 122.926 122.820 -0.163 0.000 1.940 138 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 138 A C 2.009 179.547 177.584 -0.078 0.000 1.176 138 A CA 2.436 54.411 52.037 -0.103 0.000 0.631 138 A CB -0.733 18.276 19.000 0.016 0.000 0.814 138 A HN 0.664 nan 8.150 nan 0.000 0.446 139 N N -0.604 118.052 118.700 -0.074 0.000 2.333 139 N HA 0.110 4.849 4.740 -0.001 0.000 0.178 139 N C 1.781 177.256 175.510 -0.058 0.000 1.018 139 N CA 0.829 53.860 53.050 -0.032 0.000 0.882 139 N CB -0.162 38.315 38.487 -0.017 0.000 0.984 139 N HN 0.446 nan 8.380 nan 0.000 0.434 140 A N 0.353 123.086 122.820 -0.144 0.000 2.014 140 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 140 A C 1.933 179.408 177.584 -0.182 0.000 1.163 140 A CA 0.807 52.729 52.037 -0.192 0.000 0.652 140 A CB -0.385 18.567 19.000 -0.080 0.000 0.808 140 A HN 0.221 nan 8.150 nan 0.000 0.449 141 L N -1.264 119.793 121.223 -0.277 0.000 2.341 141 L HA -0.013 4.326 4.340 -0.001 0.000 0.214 141 L C 2.704 179.660 176.870 0.143 0.000 1.115 141 L CA 0.702 55.356 54.840 -0.311 0.000 0.820 141 L CB -0.132 41.284 42.059 -1.072 0.000 0.944 141 L HN 0.424 nan 8.230 nan 0.000 0.452 142 A N -0.771 122.154 122.820 0.175 0.000 2.132 142 A HA -0.150 4.169 4.320 -0.001 0.000 0.213 142 A C 1.988 179.807 177.584 0.391 0.000 1.154 142 A CA 0.685 52.871 52.037 0.248 0.000 0.753 142 A CB -0.779 18.264 19.000 0.071 0.000 0.826 142 A HN 0.676 nan 8.150 nan 0.000 0.469 143 H N -1.784 117.401 119.070 0.192 0.000 2.491 143 H HA 0.117 4.672 4.556 -0.002 0.000 0.290 143 H C 1.047 176.494 175.328 0.199 0.000 1.050 143 H CA 1.052 57.197 56.048 0.162 0.000 1.309 143 H CB 0.140 29.962 29.762 0.101 0.000 1.392 143 H HN 0.092 nan 8.280 nan 0.000 0.554 144 K N 0.757 121.388 120.400 0.386 0.000 2.404 144 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 144 K C -0.559 176.173 176.600 0.219 0.000 1.023 144 K CA -0.165 56.209 56.287 0.145 0.000 1.094 144 K CB -0.280 32.310 32.500 0.150 0.000 0.841 144 K HN 0.381 nan 8.250 nan 0.000 0.523 145 Y N 1.281 121.679 120.300 0.163 0.000 2.480 145 Y HA -0.019 4.530 4.550 -0.002 0.000 0.338 145 Y C 1.201 177.168 175.900 0.113 0.000 1.220 145 Y CA 0.418 58.578 58.100 0.099 0.000 1.430 145 Y CB 0.448 38.945 38.460 0.061 0.000 1.311 145 Y HN 0.297 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.152 119.070 0.136 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496