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 1j7y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.049 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 H N 2.743 121.788 119.070 -0.041 0.000 2.519 2 H HA 0.762 5.839 4.556 0.869 0.000 0.316 2 H C -2.171 173.131 175.328 -0.043 0.000 1.065 2 H CA -0.582 55.443 56.048 -0.039 0.000 1.264 2 H CB 0.990 30.734 29.762 -0.030 0.000 1.413 2 H HN 0.791 nan 8.280 nan 0.000 0.465 3 L N 3.603 124.701 121.223 -0.208 0.000 2.342 3 L HA 0.290 5.151 4.340 0.868 0.000 0.271 3 L C 0.922 177.700 176.870 -0.154 0.000 1.008 3 L CA -1.054 53.640 54.840 -0.244 0.000 0.818 3 L CB 2.260 44.217 42.059 -0.170 0.000 1.296 3 L HN 0.788 nan 8.230 nan 0.000 0.427 4 T N -1.852 112.617 114.554 -0.143 0.000 2.766 4 T HA 0.192 5.063 4.350 0.868 0.000 0.295 4 T C -1.938 172.726 174.700 -0.060 0.000 1.024 4 T CA -1.276 60.783 62.100 -0.069 0.000 1.018 4 T CB 0.795 69.629 68.868 -0.055 0.000 1.002 4 T HN 0.366 nan 8.240 nan 0.000 0.532 5 P HA -0.026 nan 4.420 nan 0.000 0.217 5 P C 1.251 178.528 177.300 -0.040 0.000 1.150 5 P CA 1.026 64.105 63.100 -0.035 0.000 0.832 5 P CB 0.021 31.708 31.700 -0.022 0.000 0.787 6 E N 0.044 120.222 120.200 -0.037 0.000 2.077 6 E HA -0.183 4.688 4.350 0.868 0.000 0.193 6 E C 2.006 178.576 176.600 -0.049 0.000 0.989 6 E CA 1.216 57.594 56.400 -0.036 0.000 0.800 6 E CB -0.686 28.996 29.700 -0.031 0.000 0.746 6 E HN 0.402 nan 8.360 nan 0.000 0.452 7 E N 0.547 120.706 120.200 -0.068 0.000 2.051 7 E HA -0.235 4.636 4.350 0.868 0.000 0.192 7 E C 2.026 178.561 176.600 -0.110 0.000 0.991 7 E CA 1.317 57.661 56.400 -0.093 0.000 0.799 7 E CB -0.079 29.548 29.700 -0.121 0.000 0.748 7 E HN 0.071 nan 8.360 nan 0.000 0.449 8 K N 0.775 121.112 120.400 -0.104 0.000 2.032 8 K HA -0.177 4.664 4.320 0.868 0.000 0.209 8 K C 2.301 178.854 176.600 -0.078 0.000 1.048 8 K CA 1.685 57.907 56.287 -0.109 0.000 0.927 8 K CB -0.236 32.211 32.500 -0.089 0.000 0.712 8 K HN 0.020 nan 8.250 nan 0.000 0.441 9 S N -0.283 115.387 115.700 -0.050 0.000 2.382 9 S HA -0.114 4.877 4.470 0.868 0.000 0.228 9 S C 2.012 176.609 174.600 -0.006 0.000 1.027 9 S CA 1.183 59.369 58.200 -0.024 0.000 0.991 9 S CB -0.411 62.778 63.200 -0.018 0.000 0.823 9 S HN 0.463 nan 8.310 nan 0.000 0.469 10 A N 0.850 123.660 122.820 -0.016 0.000 1.898 10 A HA 0.050 4.891 4.320 0.868 0.000 0.216 10 A C 2.379 180.007 177.584 0.072 0.000 1.181 10 A CA 1.699 53.748 52.037 0.019 0.000 0.620 10 A CB -1.038 17.965 19.000 0.005 0.000 0.819 10 A HN 0.472 nan 8.150 nan 0.000 0.442 11 V N -0.777 119.111 119.914 -0.044 0.000 2.307 11 V HA -0.212 4.429 4.120 0.868 0.000 0.245 11 V C 2.809 178.967 176.094 0.107 0.000 1.045 11 V CA 2.498 64.719 62.300 -0.133 0.000 1.024 11 V CB -1.060 30.505 31.823 -0.430 0.000 0.651 11 V HN 0.683 nan 8.190 nan 0.000 0.449 12 T N -0.382 114.199 114.554 0.044 0.000 2.746 12 T HA -0.159 4.712 4.350 0.868 0.000 0.267 12 T C 1.916 176.713 174.700 0.161 0.000 1.039 12 T CA 1.808 63.973 62.100 0.108 0.000 1.142 12 T CB -0.244 68.644 68.868 0.034 0.000 0.866 12 T HN 0.516 nan 8.240 nan 0.000 0.444 13 A N 0.979 123.867 122.820 0.112 0.000 1.877 13 A HA 0.036 4.877 4.320 0.868 0.000 0.216 13 A C 2.262 179.904 177.584 0.095 0.000 1.186 13 A CA 1.709 53.799 52.037 0.087 0.000 0.620 13 A CB -1.005 18.025 19.000 0.051 0.000 0.822 13 A HN 0.532 nan 8.150 nan 0.000 0.443 14 L N -1.451 119.853 121.223 0.135 0.000 2.093 14 L HA -0.098 4.763 4.340 0.868 0.000 0.208 14 L C 2.275 179.211 176.870 0.111 0.000 1.085 14 L CA 1.541 56.393 54.840 0.019 0.000 0.755 14 L CB -0.427 41.676 42.059 0.074 0.000 0.904 14 L HN 0.685 nan 8.230 nan 0.000 0.435 15 W N 0.113 121.495 121.300 0.136 0.000 2.425 15 W HA -0.110 5.060 4.660 0.850 0.000 0.277 15 W C 1.895 178.483 176.519 0.115 0.000 1.231 15 W CA 1.059 58.507 57.345 0.171 0.000 1.248 15 W CB -0.217 29.370 29.460 0.211 0.000 1.117 15 W HN 0.386 nan 8.180 nan 0.000 0.568 16 G N 0.591 109.500 108.800 0.181 0.000 2.470 16 G HA2 -0.264 4.217 3.960 0.868 0.000 0.220 16 G HA3 -0.264 4.217 3.960 0.868 0.000 0.220 16 G C 1.419 176.333 174.900 0.024 0.000 1.121 16 G CA 0.591 45.743 45.100 0.087 0.000 0.766 16 G HN 0.263 nan 8.290 nan 0.000 0.553 17 K N -0.283 120.129 120.400 0.020 0.000 2.374 17 K HA 0.238 5.078 4.320 0.868 0.000 0.196 17 K C -0.022 176.646 176.600 0.114 0.000 1.023 17 K CA -0.270 56.072 56.287 0.093 0.000 1.103 17 K CB 1.189 33.802 32.500 0.189 0.000 0.848 17 K HN 0.101 nan 8.250 nan 0.000 0.528 18 V N 3.114 122.965 119.914 -0.105 0.000 2.488 18 V HA 0.018 4.659 4.120 0.868 0.000 0.277 18 V C 0.143 176.056 176.094 -0.302 0.000 1.046 18 V CA -0.793 61.346 62.300 -0.270 0.000 0.986 18 V CB 0.865 32.171 31.823 -0.862 0.000 0.989 18 V HN 0.258 nan 8.190 nan 0.000 0.475 19 N N 5.055 123.617 118.700 -0.231 0.000 2.415 19 N HA 0.078 5.339 4.740 0.868 0.000 0.250 19 N C 0.869 176.253 175.510 -0.210 0.000 1.127 19 N CA 0.066 53.004 53.050 -0.187 0.000 0.945 19 N CB 1.566 39.957 38.487 -0.160 0.000 1.196 19 N HN 0.402 nan 8.380 nan 0.000 0.499 20 V N 3.221 123.030 119.914 -0.174 0.000 2.332 20 V HA -0.241 4.400 4.120 0.868 0.000 0.248 20 V C 1.513 177.583 176.094 -0.039 0.000 1.055 20 V CA 1.709 63.954 62.300 -0.092 0.000 1.038 20 V CB -0.328 31.528 31.823 0.055 0.000 0.651 20 V HN 0.570 nan 8.190 nan 0.000 0.450 21 D N -0.171 120.208 120.400 -0.036 0.000 2.117 21 D HA -0.154 5.007 4.640 0.868 0.000 0.197 21 D C 2.235 178.502 176.300 -0.055 0.000 0.987 21 D CA 1.351 55.334 54.000 -0.028 0.000 0.829 21 D CB -0.194 40.592 40.800 -0.025 0.000 0.961 21 D HN 0.564 nan 8.370 nan 0.000 0.460 22 E N 0.175 120.316 120.200 -0.097 0.000 2.047 22 E HA -0.089 4.782 4.350 0.868 0.000 0.191 22 E C 2.288 178.799 176.600 -0.147 0.000 0.987 22 E CA 0.574 56.898 56.400 -0.126 0.000 0.799 22 E CB 0.093 29.687 29.700 -0.177 0.000 0.752 22 E HN 0.051 nan 8.360 nan 0.000 0.449 23 V N 0.886 120.686 119.914 -0.190 0.000 2.515 23 V HA -0.174 4.467 4.120 0.868 0.000 0.250 23 V C 2.251 178.297 176.094 -0.080 0.000 1.058 23 V CA 1.866 64.057 62.300 -0.182 0.000 1.064 23 V CB -0.805 30.880 31.823 -0.229 0.000 0.675 23 V HN 0.397 nan 8.190 nan 0.000 0.461 24 G N 0.210 108.988 108.800 -0.037 0.000 2.404 24 G HA2 -0.128 4.353 3.960 0.868 0.000 0.215 24 G HA3 -0.128 4.353 3.960 0.868 0.000 0.215 24 G C 1.646 176.574 174.900 0.046 0.000 1.174 24 G CA 0.845 45.957 45.100 0.020 0.000 0.780 24 G HN 0.560 nan 8.290 nan 0.000 0.537 25 G N 0.497 109.310 108.800 0.022 0.000 2.422 25 G HA2 -0.153 4.328 3.960 0.868 0.000 0.218 25 G HA3 -0.153 4.328 3.960 0.868 0.000 0.218 25 G C 1.633 176.559 174.900 0.043 0.000 1.146 25 G CA 1.393 46.526 45.100 0.055 0.000 0.769 25 G HN 0.493 nan 8.290 nan 0.000 0.547 26 E N 0.914 121.107 120.200 -0.012 0.000 2.047 26 E HA 0.098 4.969 4.350 0.868 0.000 0.191 26 E C 2.679 179.265 176.600 -0.023 0.000 0.987 26 E CA 1.424 57.804 56.400 -0.032 0.000 0.799 26 E CB -0.531 29.126 29.700 -0.070 0.000 0.752 26 E HN 0.259 nan 8.360 nan 0.000 0.449 27 A N -0.442 122.372 122.820 -0.009 0.000 1.897 27 A HA -0.139 4.702 4.320 0.868 0.000 0.215 27 A C 2.246 179.850 177.584 0.033 0.000 1.181 27 A CA 1.451 53.487 52.037 -0.001 0.000 0.620 27 A CB -1.022 17.973 19.000 -0.008 0.000 0.821 27 A HN 0.539 nan 8.150 nan 0.000 0.443 28 Y N 0.667 120.940 120.300 -0.046 0.000 2.242 28 Y HA -0.017 4.535 4.550 0.003 0.000 0.291 28 Y C 2.363 178.223 175.900 -0.067 0.000 1.137 28 Y CA 1.301 59.371 58.100 -0.051 0.000 1.181 28 Y CB -0.438 37.991 38.460 -0.051 0.000 0.989 28 Y HN 0.257 nan 8.280 nan 0.000 0.527 29 G N 0.264 108.975 108.800 -0.150 0.000 2.418 29 G HA2 -0.224 4.257 3.960 0.868 0.000 0.217 29 G HA3 -0.224 4.257 3.960 0.868 0.000 0.217 29 G C 1.697 176.464 174.900 -0.221 0.000 1.158 29 G CA 0.670 45.639 45.100 -0.220 0.000 0.771 29 G HN 0.336 nan 8.290 nan 0.000 0.545 30 R N -0.557 119.852 120.500 -0.152 0.000 2.115 30 R HA 0.020 4.881 4.340 0.868 0.000 0.230 30 R C 2.463 178.658 176.300 -0.176 0.000 1.111 30 R CA 0.901 56.910 56.100 -0.151 0.000 0.976 30 R CB -0.439 29.797 30.300 -0.108 0.000 0.870 30 R HN 0.390 nan 8.270 nan 0.000 0.445 31 L N 1.221 122.350 121.223 -0.157 0.000 2.012 31 L HA -0.172 4.689 4.340 0.868 0.000 0.210 31 L C 1.921 178.672 176.870 -0.198 0.000 1.073 31 L CA 1.747 56.528 54.840 -0.099 0.000 0.748 31 L CB -0.325 41.681 42.059 -0.087 0.000 0.891 31 L HN 0.120 nan 8.230 nan 0.000 0.431 32 L N -1.730 119.304 121.223 -0.316 0.000 2.201 32 L HA -0.140 4.721 4.340 0.868 0.000 0.212 32 L C 2.287 179.021 176.870 -0.226 0.000 1.105 32 L CA 0.571 55.246 54.840 -0.275 0.000 0.775 32 L CB -0.573 41.289 42.059 -0.329 0.000 0.913 32 L HN 0.179 nan 8.230 nan 0.000 0.440 33 V N -0.994 118.781 119.914 -0.231 0.000 2.331 33 V HA -0.139 4.502 4.120 0.868 0.000 0.242 33 V C 2.298 178.227 176.094 -0.276 0.000 1.034 33 V CA 1.044 63.221 62.300 -0.205 0.000 1.027 33 V CB 0.251 31.970 31.823 -0.173 0.000 0.667 33 V HN 0.138 nan 8.190 nan 0.000 0.457 34 V N -1.419 118.259 119.914 -0.392 0.000 2.453 34 V HA -0.092 4.549 4.120 0.868 0.000 0.247 34 V C 0.682 176.213 176.094 -0.938 0.000 1.048 34 V CA 1.282 63.196 62.300 -0.642 0.000 1.049 34 V CB -0.514 30.841 31.823 -0.780 0.000 0.672 34 V HN 0.608 nan 8.190 nan 0.000 0.457 35 Y N 0.320 120.327 120.300 -0.488 0.000 2.748 35 Y HA 0.390 5.442 4.550 0.836 0.000 0.359 35 Y C -1.780 173.513 175.900 -1.012 0.000 1.030 35 Y CA -2.916 54.520 58.100 -1.107 0.000 1.169 35 Y CB 0.558 38.359 38.460 -1.098 0.000 1.127 35 Y HN 0.138 nan 8.280 nan 0.000 0.644 36 P HA -0.147 nan 4.420 nan 0.000 0.230 36 P C 1.037 178.319 177.300 -0.031 0.000 1.158 36 P CA 1.147 64.142 63.100 -0.175 0.000 0.769 36 P CB -0.068 31.609 31.700 -0.038 0.000 0.807 37 W N 1.028 122.362 121.300 0.057 0.000 2.465 37 W HA -0.076 5.132 4.660 0.914 0.000 0.268 37 W C 1.557 178.089 176.519 0.022 0.000 1.242 37 W CA 1.435 58.791 57.345 0.018 0.000 1.248 37 W CB -2.434 27.033 29.460 0.011 0.000 1.118 37 W HN -0.068 nan 8.180 nan 0.000 0.587 38 T N -1.491 112.981 114.554 -0.136 0.000 3.051 38 T HA -0.161 4.710 4.350 0.868 0.000 0.269 38 T C 1.456 176.299 174.700 0.238 0.000 1.127 38 T CA 1.369 63.531 62.100 0.105 0.000 1.107 38 T CB -0.532 68.370 68.868 0.055 0.000 0.898 38 T HN 0.474 nan 8.240 nan 0.000 0.517 39 Q N 0.974 120.845 119.800 0.118 0.000 2.488 39 Q HA -0.011 4.850 4.340 0.868 0.000 0.211 39 Q C 2.470 178.487 176.000 0.029 0.000 0.967 39 Q CA 0.598 56.505 55.803 0.174 0.000 0.926 39 Q CB -0.269 28.516 28.738 0.078 0.000 0.992 39 Q HN 0.758 nan 8.270 nan 0.000 0.506 40 R N -0.128 120.275 120.500 -0.162 0.000 2.159 40 R HA -0.132 4.729 4.340 0.868 0.000 0.237 40 R C 0.800 176.763 176.300 -0.562 0.000 1.131 40 R CA 1.347 57.218 56.100 -0.382 0.000 0.982 40 R CB -0.323 29.660 30.300 -0.528 0.000 0.868 40 R HN 0.168 nan 8.270 nan 0.000 0.453 41 F N -0.248 119.454 119.950 -0.414 0.000 2.765 41 F HA 0.257 5.300 4.527 0.859 0.000 0.302 41 F C 0.236 175.350 175.800 -1.144 0.000 1.111 41 F CA -0.154 57.364 58.000 -0.802 0.000 1.359 41 F CB 0.362 38.671 39.000 -1.151 0.000 1.097 41 F HN -0.113 nan 8.300 nan 0.000 0.577 42 F N -0.625 119.252 119.950 -0.122 0.000 2.841 42 F HA 0.289 5.369 4.527 0.922 0.000 0.358 42 F C 1.365 177.067 175.800 -0.164 0.000 1.261 42 F CA -0.831 56.904 58.000 -0.441 0.000 1.233 42 F CB -0.318 38.239 39.000 -0.738 0.000 1.008 42 F HN -0.158 nan 8.300 nan 0.000 0.507 43 E N 0.224 120.431 120.200 0.012 0.000 2.209 43 E HA -0.164 4.707 4.350 0.868 0.000 0.196 43 E C 2.012 178.705 176.600 0.154 0.000 0.993 43 E CA 1.559 58.002 56.400 0.071 0.000 0.819 43 E CB -0.057 29.657 29.700 0.023 0.000 0.745 43 E HN 0.425 nan 8.360 nan 0.000 0.477 44 S N -0.476 115.363 115.700 0.230 0.000 2.631 44 S HA 0.049 5.040 4.470 0.868 0.000 0.217 44 S C 1.195 176.044 174.600 0.415 0.000 0.958 44 S CA -0.318 58.050 58.200 0.279 0.000 0.920 44 S CB -0.244 63.112 63.200 0.260 0.000 0.776 44 S HN -0.019 nan 8.310 nan 0.000 0.517 45 F N 2.872 122.912 119.950 0.149 0.000 2.811 45 F HA 0.401 5.443 4.527 0.858 0.000 0.301 45 F C 1.868 177.722 175.800 0.091 0.000 1.151 45 F CA -0.342 57.742 58.000 0.140 0.000 1.412 45 F CB -0.556 38.561 39.000 0.195 0.000 1.113 45 F HN 0.513 nan 8.300 nan 0.000 0.579 46 G N -0.023 108.913 108.800 0.227 0.000 2.484 46 G HA2 -0.254 4.227 3.960 0.868 0.000 0.225 46 G HA3 -0.254 4.227 3.960 0.868 0.000 0.225 46 G C -0.694 174.276 174.900 0.117 0.000 1.250 46 G CA -0.368 44.810 45.100 0.130 0.000 0.926 46 G HN 0.131 nan 8.290 nan 0.000 0.581 47 D N 1.238 121.686 120.400 0.080 0.000 2.346 47 D HA 0.422 5.583 4.640 0.868 0.000 0.260 47 D C 1.122 177.460 176.300 0.064 0.000 1.252 47 D CA 0.179 54.215 54.000 0.060 0.000 0.895 47 D CB 0.055 40.877 40.800 0.037 0.000 1.097 47 D HN 0.470 nan 8.370 nan 0.000 0.489 48 L N 2.981 124.240 121.223 0.059 0.000 3.289 48 L HA 0.080 4.941 4.340 0.868 0.000 0.291 48 L C 1.889 178.771 176.870 0.020 0.000 1.279 48 L CA -0.223 54.642 54.840 0.042 0.000 1.025 48 L CB 0.255 42.348 42.059 0.057 0.000 1.413 48 L HN 0.300 nan 8.230 nan 0.000 0.593 49 S N -1.192 114.519 115.700 0.019 0.000 2.423 49 S HA -0.042 4.949 4.470 0.868 0.000 0.231 49 S C 1.036 175.636 174.600 -0.000 0.000 1.014 49 S CA 0.987 59.193 58.200 0.011 0.000 0.965 49 S CB -0.365 62.843 63.200 0.012 0.000 0.785 49 S HN 0.518 nan 8.310 nan 0.000 0.495 50 T N -3.540 111.010 114.554 -0.007 0.000 2.841 50 T HA 0.590 5.461 4.350 0.868 0.000 0.296 50 T C -2.800 171.884 174.700 -0.028 0.000 1.166 50 T CA -1.723 60.367 62.100 -0.017 0.000 1.007 50 T CB 1.429 70.288 68.868 -0.014 0.000 1.253 50 T HN -0.212 nan 8.240 nan 0.000 0.511 51 P HA -0.042 nan 4.420 nan 0.000 0.215 51 P C 0.850 178.125 177.300 -0.042 0.000 1.153 51 P CA 1.130 64.199 63.100 -0.052 0.000 0.853 51 P CB -0.031 31.634 31.700 -0.058 0.000 0.788 52 D N -0.995 119.387 120.400 -0.030 0.000 2.144 52 D HA -0.097 5.064 4.640 0.868 0.000 0.199 52 D C 2.009 178.299 176.300 -0.017 0.000 0.984 52 D CA 1.441 55.427 54.000 -0.023 0.000 0.834 52 D CB -0.786 40.003 40.800 -0.018 0.000 0.955 52 D HN 0.046 nan 8.370 nan 0.000 0.465 53 A N 0.383 123.195 122.820 -0.013 0.000 1.877 53 A HA -0.132 4.709 4.320 0.868 0.000 0.216 53 A C 2.502 180.085 177.584 -0.001 0.000 1.186 53 A CA 1.231 53.267 52.037 -0.003 0.000 0.620 53 A CB -0.803 18.199 19.000 0.004 0.000 0.822 53 A HN 0.133 nan 8.150 nan 0.000 0.443 54 V N 0.247 120.153 119.914 -0.013 0.000 2.255 54 V HA -0.311 4.330 4.120 0.868 0.000 0.247 54 V C 2.708 178.788 176.094 -0.023 0.000 1.051 54 V CA 2.154 64.441 62.300 -0.021 0.000 1.018 54 V CB -0.696 31.090 31.823 -0.062 0.000 0.641 54 V HN 0.520 nan 8.190 nan 0.000 0.445 55 M N 0.393 119.973 119.600 -0.033 0.000 2.213 55 M HA -0.034 4.967 4.480 0.868 0.000 0.263 55 M C 2.144 178.437 176.300 -0.012 0.000 1.062 55 M CA 1.957 57.240 55.300 -0.029 0.000 1.105 55 M CB -1.652 30.927 32.600 -0.035 0.000 1.385 55 M HN 0.446 nan 8.290 nan 0.000 0.417 56 G N 0.036 108.830 108.800 -0.010 0.000 2.880 56 G HA2 -0.083 4.398 3.960 0.868 0.000 0.209 56 G HA3 -0.083 4.398 3.960 0.868 0.000 0.209 56 G C 0.641 175.540 174.900 -0.002 0.000 1.157 56 G CA -0.232 44.863 45.100 -0.007 0.000 0.779 56 G HN 0.381 nan 8.290 nan 0.000 0.539 57 N N 1.267 119.972 118.700 0.009 0.000 2.452 57 N HA 0.115 5.376 4.740 0.868 0.000 0.266 57 N C -1.455 174.054 175.510 -0.003 0.000 1.209 57 N CA -1.581 51.476 53.050 0.013 0.000 0.929 57 N CB 2.030 40.544 38.487 0.045 0.000 1.063 57 N HN -0.104 nan 8.380 nan 0.000 0.472 58 P HA -0.094 nan 4.420 nan 0.000 0.218 58 P C 0.666 177.907 177.300 -0.098 0.000 1.148 58 P CA 1.511 64.581 63.100 -0.051 0.000 0.822 58 P CB 0.356 32.025 31.700 -0.053 0.000 0.784 59 K N -0.752 119.543 120.400 -0.175 0.000 2.155 59 K HA -0.019 4.822 4.320 0.868 0.000 0.203 59 K C 1.931 178.400 176.600 -0.218 0.000 1.052 59 K CA 0.826 56.867 56.287 -0.410 0.000 0.948 59 K CB -0.595 31.364 32.500 -0.901 0.000 0.728 59 K HN 0.001 nan 8.250 nan 0.000 0.448 60 V N 1.928 121.880 119.914 0.064 0.000 2.307 60 V HA -0.243 4.398 4.120 0.868 0.000 0.245 60 V C 1.985 178.220 176.094 0.234 0.000 1.045 60 V CA 1.693 64.199 62.300 0.344 0.000 1.024 60 V CB -0.329 31.638 31.823 0.241 0.000 0.651 60 V HN 0.269 nan 8.190 nan 0.000 0.449 61 K N 0.364 120.816 120.400 0.087 0.000 2.057 61 K HA -0.134 4.707 4.320 0.868 0.000 0.207 61 K C 2.296 178.893 176.600 -0.005 0.000 1.049 61 K CA 1.518 57.831 56.287 0.043 0.000 0.931 61 K CB -0.435 32.068 32.500 0.005 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 1.062 123.856 122.820 -0.044 0.000 1.933 62 A HA -0.230 4.611 4.320 0.868 0.000 0.218 62 A C 2.145 179.678 177.584 -0.084 0.000 1.175 62 A CA 1.515 53.513 52.037 -0.065 0.000 0.628 62 A CB -0.418 18.527 19.000 -0.092 0.000 0.814 62 A HN 0.212 nan 8.150 nan 0.000 0.444 63 Q N -0.221 119.499 119.800 -0.134 0.000 2.079 63 Q HA -0.004 4.857 4.340 0.868 0.000 0.200 63 Q C 1.970 177.717 176.000 -0.422 0.000 0.974 63 Q CA 1.893 57.529 55.803 -0.279 0.000 0.840 63 Q CB -0.869 27.619 28.738 -0.417 0.000 0.898 63 Q HN 0.517 nan 8.270 nan 0.000 0.430 64 G N 0.399 108.984 108.800 -0.359 0.000 2.418 64 G HA2 -0.262 4.219 3.960 0.868 0.000 0.217 64 G HA3 -0.262 4.219 3.960 0.868 0.000 0.217 64 G C 1.247 176.122 174.900 -0.042 0.000 1.158 64 G CA 0.836 45.852 45.100 -0.138 0.000 0.771 64 G HN 0.335 nan 8.290 nan 0.000 0.545 65 K N 0.506 120.889 120.400 -0.029 0.000 2.063 65 K HA -0.083 4.758 4.320 0.868 0.000 0.208 65 K C 2.540 179.160 176.600 0.033 0.000 1.048 65 K CA 1.302 57.594 56.287 0.009 0.000 0.928 65 K CB -0.155 32.345 32.500 0.001 0.000 0.713 65 K HN 0.238 nan 8.250 nan 0.000 0.442 66 K N 0.601 121.007 120.400 0.010 0.000 2.057 66 K HA -0.093 4.748 4.320 0.868 0.000 0.206 66 K C 2.170 178.823 176.600 0.089 0.000 1.050 66 K CA 1.190 57.505 56.287 0.047 0.000 0.935 66 K CB -0.142 32.379 32.500 0.034 0.000 0.715 66 K HN -0.068 nan 8.250 nan 0.000 0.439 67 V N 1.446 121.393 119.914 0.054 0.000 2.261 67 V HA -0.222 4.419 4.120 0.868 0.000 0.246 67 V C 2.161 178.365 176.094 0.184 0.000 1.047 67 V CA 1.453 63.817 62.300 0.108 0.000 1.015 67 V CB -0.327 31.521 31.823 0.042 0.000 0.642 67 V HN 0.214 nan 8.190 nan 0.000 0.446 68 L N 0.924 122.244 121.223 0.162 0.000 2.217 68 L HA 0.071 4.932 4.340 0.868 0.000 0.211 68 L C 2.341 179.431 176.870 0.367 0.000 1.107 68 L CA 1.910 56.909 54.840 0.266 0.000 0.783 68 L CB -1.147 41.035 42.059 0.206 0.000 0.919 68 L HN 0.307 nan 8.230 nan 0.000 0.442 69 G N -1.106 107.842 108.800 0.248 0.000 2.440 69 G HA2 -0.281 4.200 3.960 0.868 0.000 0.218 69 G HA3 -0.281 4.200 3.960 0.868 0.000 0.218 69 G C 1.610 176.658 174.900 0.247 0.000 1.154 69 G CA 0.754 45.993 45.100 0.231 0.000 0.767 69 G HN 0.531 nan 8.290 nan 0.000 0.552 70 A N 0.087 123.057 122.820 0.250 0.000 1.929 70 A HA 0.168 5.009 4.320 0.868 0.000 0.216 70 A C 2.144 179.951 177.584 0.373 0.000 1.176 70 A CA 1.358 53.552 52.037 0.262 0.000 0.628 70 A CB -0.474 18.696 19.000 0.284 0.000 0.816 70 A HN 0.388 nan 8.150 nan 0.000 0.444 71 F N 0.766 120.866 119.950 0.250 0.000 2.134 71 F HA -0.153 4.910 4.527 0.894 0.000 0.299 71 F C 2.697 178.560 175.800 0.105 0.000 1.097 71 F CA 1.823 59.950 58.000 0.213 0.000 1.264 71 F CB -0.300 38.777 39.000 0.129 0.000 1.001 71 F HN 0.242 nan 8.300 nan 0.000 0.479 72 S N -0.011 115.915 115.700 0.376 0.000 2.368 72 S HA -0.214 4.777 4.470 0.868 0.000 0.225 72 S C 1.817 176.448 174.600 0.052 0.000 1.030 72 S CA 1.856 60.224 58.200 0.279 0.000 0.999 72 S CB -0.623 62.962 63.200 0.642 0.000 0.844 72 S HN 0.479 nan 8.310 nan 0.000 0.459 73 D N 0.776 121.231 120.400 0.091 0.000 2.144 73 D HA -0.028 5.133 4.640 0.868 0.000 0.199 73 D C 2.069 178.333 176.300 -0.060 0.000 0.984 73 D CA 1.280 55.293 54.000 0.020 0.000 0.834 73 D CB -1.032 39.781 40.800 0.022 0.000 0.955 73 D HN 0.550 nan 8.370 nan 0.000 0.465 74 G N 0.576 109.306 108.800 -0.117 0.000 2.448 74 G HA2 -0.166 4.315 3.960 0.868 0.000 0.219 74 G HA3 -0.166 4.315 3.960 0.868 0.000 0.219 74 G C 1.627 176.402 174.900 -0.207 0.000 1.127 74 G CA 0.098 45.096 45.100 -0.170 0.000 0.766 74 G HN 0.280 nan 8.290 nan 0.000 0.552 75 L N 0.442 121.455 121.223 -0.351 0.000 2.456 75 L HA 0.054 4.915 4.340 0.868 0.000 0.224 75 L C 3.002 179.690 176.870 -0.303 0.000 1.148 75 L CA 0.578 55.172 54.840 -0.410 0.000 0.825 75 L CB -0.184 41.509 42.059 -0.610 0.000 0.937 75 L HN 0.299 nan 8.230 nan 0.000 0.450 76 A N -1.221 121.412 122.820 -0.313 0.000 2.169 76 A HA -0.051 4.790 4.320 0.868 0.000 0.212 76 A C 0.639 177.817 177.584 -0.678 0.000 1.153 76 A CA 0.518 52.283 52.037 -0.453 0.000 0.756 76 A CB -0.485 18.203 19.000 -0.521 0.000 0.813 76 A HN 0.507 nan 8.150 nan 0.000 0.471 77 H N -1.048 117.931 119.070 -0.152 0.000 2.591 77 H HA 0.378 5.454 4.556 0.866 0.000 0.241 77 H C 0.682 175.934 175.328 -0.127 0.000 1.292 77 H CA -0.332 55.634 56.048 -0.136 0.000 1.022 77 H CB 0.217 29.881 29.762 -0.164 0.000 1.875 77 H HN 0.224 nan 8.280 nan 0.000 0.570 78 L N -0.087 121.085 121.223 -0.084 0.000 2.456 78 L HA -0.101 4.760 4.340 0.868 0.000 0.224 78 L C 1.015 177.856 176.870 -0.049 0.000 1.148 78 L CA 0.945 55.732 54.840 -0.088 0.000 0.825 78 L CB 0.137 42.114 42.059 -0.137 0.000 0.937 78 L HN 0.438 nan 8.230 nan 0.000 0.450 79 D N -0.549 119.835 120.400 -0.027 0.000 2.349 79 D HA -0.006 5.154 4.640 0.868 0.000 0.215 79 D C 0.564 176.859 176.300 -0.007 0.000 1.016 79 D CA 0.630 54.622 54.000 -0.014 0.000 0.870 79 D CB 0.200 40.994 40.800 -0.010 0.000 0.917 79 D HN 0.107 nan 8.370 nan 0.000 0.524 80 N N 0.494 119.195 118.700 0.001 0.000 2.700 80 N HA 0.123 5.384 4.740 0.868 0.000 0.242 80 N C 0.903 176.402 175.510 -0.018 0.000 1.541 80 N CA -0.019 53.021 53.050 -0.017 0.000 0.764 80 N CB 0.481 38.948 38.487 -0.033 0.000 1.319 80 N HN -0.006 nan 8.380 nan 0.000 0.518 81 L N 0.478 121.708 121.223 0.012 0.000 2.056 81 L HA -0.051 4.810 4.340 0.868 0.000 0.207 81 L C 2.180 179.123 176.870 0.121 0.000 1.078 81 L CA 1.103 56.004 54.840 0.102 0.000 0.749 81 L CB -0.006 42.108 42.059 0.091 0.000 0.901 81 L HN 0.211 nan 8.230 nan 0.000 0.433 82 K N 0.021 120.430 120.400 0.015 0.000 2.063 82 K HA -0.150 4.691 4.320 0.868 0.000 0.208 82 K C 2.103 178.714 176.600 0.018 0.000 1.048 82 K CA 1.448 57.729 56.287 -0.009 0.000 0.928 82 K CB -0.476 31.911 32.500 -0.187 0.000 0.713 82 K HN 0.401 nan 8.250 nan 0.000 0.442 83 G N 0.436 109.216 108.800 -0.033 0.000 2.402 83 G HA2 -0.218 4.263 3.960 0.868 0.000 0.216 83 G HA3 -0.218 4.263 3.960 0.868 0.000 0.216 83 G C 1.446 176.272 174.900 -0.123 0.000 1.162 83 G CA 1.212 46.276 45.100 -0.061 0.000 0.777 83 G HN 0.229 nan 8.290 nan 0.000 0.539 84 T N 0.743 115.172 114.554 -0.208 0.000 2.788 84 T HA -0.060 4.811 4.350 0.868 0.000 0.268 84 T C 1.519 175.929 174.700 -0.483 0.000 1.044 84 T CA 0.846 62.689 62.100 -0.428 0.000 1.139 84 T CB -0.235 68.290 68.868 -0.573 0.000 0.867 84 T HN 0.235 nan 8.240 nan 0.000 0.454 85 F N 0.417 120.322 119.950 -0.075 0.000 2.653 85 F HA 0.568 5.621 4.527 0.876 0.000 0.304 85 F C 1.972 177.764 175.800 -0.015 0.000 1.092 85 F CA -0.921 57.045 58.000 -0.056 0.000 1.279 85 F CB -0.412 38.533 39.000 -0.092 0.000 1.044 85 F HN 0.074 nan 8.300 nan 0.000 0.564 86 A N -0.125 122.764 122.820 0.116 0.000 1.908 86 A HA -0.183 4.658 4.320 0.868 0.000 0.218 86 A C 2.309 179.951 177.584 0.097 0.000 1.181 86 A CA 2.532 54.638 52.037 0.115 0.000 0.627 86 A CB -1.063 17.980 19.000 0.073 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 T N 0.328 114.919 114.554 0.060 0.000 2.777 87 T HA -0.045 4.826 4.350 0.868 0.000 0.266 87 T C 1.773 176.530 174.700 0.096 0.000 1.040 87 T CA 1.394 63.526 62.100 0.052 0.000 1.141 87 T CB -0.333 68.545 68.868 0.017 0.000 0.868 87 T HN 0.358 nan 8.240 nan 0.000 0.444 88 L N 0.797 122.110 121.223 0.150 0.000 2.201 88 L HA -0.050 4.810 4.340 0.868 0.000 0.212 88 L C 2.832 179.882 176.870 0.301 0.000 1.105 88 L CA 0.724 55.714 54.840 0.250 0.000 0.775 88 L CB -0.510 41.733 42.059 0.306 0.000 0.913 88 L HN 0.286 nan 8.230 nan 0.000 0.440 89 S N 0.241 116.066 115.700 0.209 0.000 2.348 89 S HA -0.218 4.773 4.470 0.868 0.000 0.221 89 S C 1.806 176.488 174.600 0.136 0.000 1.033 89 S CA 1.651 59.986 58.200 0.225 0.000 1.010 89 S CB -0.055 63.280 63.200 0.226 0.000 0.891 89 S HN 0.469 nan 8.310 nan 0.000 0.442 90 E N 0.496 120.743 120.200 0.078 0.000 2.110 90 E HA -0.144 4.727 4.350 0.868 0.000 0.193 90 E C 2.068 178.648 176.600 -0.034 0.000 0.988 90 E CA 1.268 57.668 56.400 -0.000 0.000 0.804 90 E CB -0.301 29.408 29.700 0.015 0.000 0.745 90 E HN 0.431 nan 8.360 nan 0.000 0.458 91 L N 0.536 121.771 121.223 0.019 0.000 1.994 91 L HA -0.195 4.665 4.340 0.868 0.000 0.208 91 L C 1.970 178.776 176.870 -0.108 0.000 1.071 91 L CA 2.051 56.864 54.840 -0.044 0.000 0.745 91 L CB -0.425 41.615 42.059 -0.032 0.000 0.892 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -1.977 117.093 119.070 -0.000 0.000 2.421 92 H HA -0.171 4.897 4.556 0.854 0.000 0.298 92 H C 2.350 177.624 175.328 -0.091 0.000 1.087 92 H CA 1.800 57.887 56.048 0.065 0.000 1.330 92 H CB -0.468 29.518 29.762 0.372 0.000 1.388 92 H HN 0.577 nan 8.280 nan 0.000 0.526 93 C N 0.312 119.409 119.300 -0.337 0.000 2.587 93 C HA -0.094 4.887 4.460 0.868 0.000 0.282 93 C C 2.318 177.101 174.990 -0.345 0.000 1.277 93 C CA 1.058 59.643 59.018 -0.721 0.000 1.702 93 C CB -0.482 26.493 27.740 -1.275 0.000 2.113 93 C HN 0.538 nan 8.230 nan 0.000 0.490 94 D N 0.448 120.695 120.400 -0.254 0.000 2.117 94 D HA -0.061 5.100 4.640 0.868 0.000 0.198 94 D C 2.253 178.377 176.300 -0.294 0.000 0.982 94 D CA 1.200 55.110 54.000 -0.150 0.000 0.828 94 D CB -0.249 40.533 40.800 -0.030 0.000 0.967 94 D HN 0.523 nan 8.370 nan 0.000 0.464 95 K N -0.107 120.089 120.400 -0.341 0.000 2.262 95 K HA 0.216 5.057 4.320 0.868 0.000 0.200 95 K C 2.203 178.469 176.600 -0.555 0.000 1.058 95 K CA 0.158 56.229 56.287 -0.360 0.000 0.974 95 K CB -0.094 32.298 32.500 -0.180 0.000 0.910 95 K HN 0.182 nan 8.250 nan 0.000 0.484 96 L N 0.639 121.593 121.223 -0.448 0.000 2.477 96 L HA 0.112 4.972 4.340 0.868 0.000 0.220 96 L C -0.263 176.504 176.870 -0.172 0.000 1.106 96 L CA 0.074 54.739 54.840 -0.292 0.000 0.851 96 L CB -0.563 41.339 42.059 -0.262 0.000 0.994 96 L HN 0.319 nan 8.230 nan 0.000 0.462 97 H N -0.882 118.211 119.070 0.037 0.000 2.770 97 H HA -0.106 4.970 4.556 0.868 0.000 0.309 97 H C -0.301 175.136 175.328 0.182 0.000 1.206 97 H CA 0.153 56.263 56.048 0.104 0.000 1.147 97 H CB -2.143 27.680 29.762 0.102 0.000 1.422 97 H HN 0.075 nan 8.280 nan 0.000 0.420 98 V N 1.433 121.435 119.914 0.147 0.000 2.383 98 V HA 0.061 4.702 4.120 0.868 0.000 0.275 98 V C 0.951 177.056 176.094 0.019 0.000 1.036 98 V CA -0.634 61.598 62.300 -0.113 0.000 0.889 98 V CB 1.921 33.536 31.823 -0.346 0.000 0.985 98 V HN 0.284 nan 8.190 nan 0.000 0.459 99 D N 7.388 127.808 120.400 0.033 0.000 2.450 99 D HA 0.089 5.250 4.640 0.868 0.000 0.247 99 D C -1.600 174.447 176.300 -0.422 0.000 1.162 99 D CA -1.647 52.304 54.000 -0.081 0.000 0.879 99 D CB 1.816 42.638 40.800 0.035 0.000 1.163 99 D HN 0.237 nan 8.370 nan 0.000 0.472 100 P HA -0.105 nan 4.420 nan 0.000 0.228 100 P C 0.891 177.919 177.300 -0.454 0.000 1.151 100 P CA 0.607 63.271 63.100 -0.726 0.000 0.770 100 P CB 0.273 31.679 31.700 -0.490 0.000 0.786 101 E N 0.874 120.910 120.200 -0.274 0.000 2.160 101 E HA -0.224 4.647 4.350 0.868 0.000 0.195 101 E C 1.460 177.954 176.600 -0.177 0.000 0.991 101 E CA 1.640 57.950 56.400 -0.151 0.000 0.810 101 E CB -1.160 28.499 29.700 -0.067 0.000 0.742 101 E HN 0.258 nan 8.360 nan 0.000 0.466 102 N N -0.977 117.551 118.700 -0.286 0.000 2.205 102 N HA -0.141 5.120 4.740 0.868 0.000 0.186 102 N C 1.115 176.521 175.510 -0.174 0.000 1.015 102 N CA 1.299 54.209 53.050 -0.233 0.000 0.862 102 N CB -0.217 38.091 38.487 -0.298 0.000 0.986 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 1.155 121.065 119.950 -0.066 0.000 2.186 103 F HA 0.015 5.038 4.527 0.826 0.000 0.299 103 F C 2.137 177.903 175.800 -0.057 0.000 1.090 103 F CA 0.728 58.681 58.000 -0.078 0.000 1.307 103 F CB -0.447 38.477 39.000 -0.127 0.000 1.019 103 F HN 0.005 nan 8.300 nan 0.000 0.489 104 R N 0.461 121.012 120.500 0.085 0.000 2.075 104 R HA -0.074 4.787 4.340 0.868 0.000 0.232 104 R C 2.229 178.522 176.300 -0.012 0.000 1.126 104 R CA 1.219 57.340 56.100 0.035 0.000 0.963 104 R CB -1.138 29.163 30.300 0.002 0.000 0.858 104 R HN 0.335 nan 8.270 nan 0.000 0.435 105 L N 0.859 122.026 121.223 -0.093 0.000 2.046 105 L HA -0.180 4.681 4.340 0.868 0.000 0.208 105 L C 2.546 179.393 176.870 -0.038 0.000 1.077 105 L CA 0.746 55.458 54.840 -0.214 0.000 0.747 105 L CB -0.530 41.264 42.059 -0.441 0.000 0.896 105 L HN 0.121 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.637 121.223 0.026 0.000 2.083 106 L HA -0.070 4.791 4.340 0.868 0.000 0.209 106 L C 2.358 179.259 176.870 0.053 0.000 1.083 106 L CA 2.065 56.949 54.840 0.073 0.000 0.752 106 L CB -1.076 41.057 42.059 0.123 0.000 0.899 106 L HN 0.131 nan 8.230 nan 0.000 0.433 107 G N -0.836 108.000 108.800 0.061 0.000 2.440 107 G HA2 -0.322 4.159 3.960 0.868 0.000 0.218 107 G HA3 -0.322 4.159 3.960 0.868 0.000 0.218 107 G C 1.407 176.355 174.900 0.080 0.000 1.154 107 G CA 1.056 46.197 45.100 0.069 0.000 0.767 107 G HN 0.596 nan 8.290 nan 0.000 0.552 108 N N -0.193 118.553 118.700 0.078 0.000 2.188 108 N HA -0.076 5.185 4.740 0.868 0.000 0.184 108 N C 2.115 177.687 175.510 0.104 0.000 1.018 108 N CA 0.891 54.001 53.050 0.101 0.000 0.858 108 N CB -0.018 38.532 38.487 0.105 0.000 0.989 108 N HN 0.193 nan 8.380 nan 0.000 0.426 109 V N 1.107 121.084 119.914 0.105 0.000 2.548 109 V HA -0.117 4.523 4.120 0.868 0.000 0.249 109 V C 2.086 178.189 176.094 0.015 0.000 1.055 109 V CA 0.883 63.224 62.300 0.069 0.000 1.065 109 V CB -0.362 31.508 31.823 0.078 0.000 0.681 109 V HN 0.281 nan 8.190 nan 0.000 0.462 110 L N 0.126 121.352 121.223 0.006 0.000 2.046 110 L HA -0.091 4.770 4.340 0.868 0.000 0.208 110 L C 2.342 179.188 176.870 -0.041 0.000 1.077 110 L CA 1.871 56.690 54.840 -0.036 0.000 0.747 110 L CB -0.510 41.495 42.059 -0.090 0.000 0.896 110 L HN 0.118 nan 8.230 nan 0.000 0.432 111 V N -1.131 118.798 119.914 0.025 0.000 2.343 111 V HA -0.345 4.296 4.120 0.868 0.000 0.247 111 V C 2.639 178.681 176.094 -0.086 0.000 1.051 111 V CA 1.878 64.200 62.300 0.037 0.000 1.036 111 V CB -0.824 31.124 31.823 0.208 0.000 0.654 111 V HN 0.644 nan 8.190 nan 0.000 0.451 112 C N -0.766 118.522 119.300 -0.020 0.000 2.425 112 C HA -0.096 4.885 4.460 0.868 0.000 0.277 112 C C 2.754 177.700 174.990 -0.074 0.000 1.280 112 C CA 0.796 59.794 59.018 -0.033 0.000 1.744 112 C CB -0.788 26.945 27.740 -0.012 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.849 120.717 119.914 -0.077 0.000 2.427 113 V HA -0.192 4.449 4.120 0.868 0.000 0.248 113 V C 2.313 178.336 176.094 -0.120 0.000 1.051 113 V CA 1.693 63.959 62.300 -0.056 0.000 1.048 113 V CB -0.547 31.238 31.823 -0.063 0.000 0.666 113 V HN 0.555 nan 8.190 nan 0.000 0.456 114 L N 0.030 121.097 121.223 -0.260 0.000 2.046 114 L HA -0.165 4.696 4.340 0.868 0.000 0.208 114 L C 2.743 179.300 176.870 -0.523 0.000 1.077 114 L CA 1.635 56.256 54.840 -0.365 0.000 0.747 114 L CB -0.821 40.810 42.059 -0.714 0.000 0.896 114 L HN 0.363 nan 8.230 nan 0.000 0.432 115 A N -1.088 121.284 122.820 -0.748 0.000 1.902 115 A HA -0.282 4.559 4.320 0.868 0.000 0.217 115 A C 2.248 179.822 177.584 -0.015 0.000 1.181 115 A CA 1.741 53.587 52.037 -0.317 0.000 0.623 115 A CB -0.977 18.007 19.000 -0.028 0.000 0.818 115 A HN 0.529 nan 8.150 nan 0.000 0.443 116 H N -2.280 116.717 119.070 -0.121 0.000 2.357 116 H HA -0.204 4.871 4.556 0.865 0.000 0.301 116 H C 2.191 177.456 175.328 -0.104 0.000 1.082 116 H CA 1.923 57.923 56.048 -0.080 0.000 1.342 116 H CB -0.026 29.691 29.762 -0.075 0.000 1.389 116 H HN 0.711 nan 8.280 nan 0.000 0.511 117 H N -0.524 118.346 119.070 -0.334 0.000 2.363 117 H HA -0.082 4.997 4.556 0.873 0.000 0.301 117 H C 1.495 176.482 175.328 -0.569 0.000 1.074 117 H CA 1.923 57.631 56.048 -0.566 0.000 1.354 117 H CB -0.174 29.163 29.762 -0.707 0.000 1.397 117 H HN 0.227 nan 8.280 nan 0.000 0.516 118 F N -0.173 119.665 119.950 -0.186 0.000 2.698 118 F HA 0.221 5.267 4.527 0.864 0.000 0.295 118 F C 2.039 177.799 175.800 -0.065 0.000 1.124 118 F CA 0.709 58.625 58.000 -0.139 0.000 1.426 118 F CB -0.183 38.818 39.000 0.002 0.000 1.120 118 F HN 0.465 nan 8.300 nan 0.000 0.583 119 G N 0.844 109.701 108.800 0.095 0.000 2.583 119 G HA2 -0.470 4.011 3.960 0.868 0.000 0.292 119 G HA3 -0.470 4.011 3.960 0.868 0.000 0.292 119 G C 1.318 176.316 174.900 0.163 0.000 1.203 119 G CA 0.589 45.744 45.100 0.091 0.000 0.987 119 G HN 0.296 nan 8.290 nan 0.000 0.554 120 K N 1.377 121.844 120.400 0.110 0.000 2.211 120 K HA -0.115 4.726 4.320 0.868 0.000 0.204 120 K C 2.394 179.063 176.600 0.115 0.000 1.047 120 K CA 2.078 58.426 56.287 0.102 0.000 0.935 120 K CB -0.286 32.251 32.500 0.061 0.000 0.728 120 K HN 0.711 nan 8.250 nan 0.000 0.452 121 E N -0.444 119.840 120.200 0.140 0.000 2.268 121 E HA -0.164 4.707 4.350 0.868 0.000 0.195 121 E C 0.329 177.021 176.600 0.153 0.000 0.995 121 E CA 0.269 56.743 56.400 0.123 0.000 0.836 121 E CB -0.129 29.642 29.700 0.118 0.000 0.763 121 E HN 0.180 nan 8.360 nan 0.000 0.491 122 F N 3.620 123.607 119.950 0.062 0.000 2.626 122 F HA 0.057 5.108 4.527 0.874 0.000 0.353 122 F C 0.552 176.385 175.800 0.055 0.000 1.230 122 F CA -0.562 57.469 58.000 0.052 0.000 1.298 122 F CB -0.473 38.584 39.000 0.095 0.000 1.670 122 F HN -0.196 nan 8.300 nan 0.000 0.633 123 T N 1.579 116.065 114.554 -0.114 0.000 2.766 123 T HA 0.192 5.063 4.350 0.868 0.000 0.295 123 T C -1.534 173.052 174.700 -0.189 0.000 1.024 123 T CA -1.332 60.710 62.100 -0.095 0.000 1.018 123 T CB 0.881 69.712 68.868 -0.060 0.000 1.002 123 T HN 0.165 nan 8.240 nan 0.000 0.532 124 P HA -0.027 nan 4.420 nan 0.000 0.215 124 P C -1.475 175.755 177.300 -0.117 0.000 1.157 124 P CA 1.339 64.382 63.100 -0.095 0.000 0.874 124 P CB -1.233 30.445 31.700 -0.037 0.000 0.790 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.630 178.864 177.300 -0.110 0.000 1.150 125 P CA 0.989 64.039 63.100 -0.083 0.000 0.832 125 P CB -0.449 31.217 31.700 -0.057 0.000 0.787 126 V N 0.088 119.901 119.914 -0.167 0.000 2.343 126 V HA -0.271 4.370 4.120 0.868 0.000 0.247 126 V C 2.733 178.675 176.094 -0.254 0.000 1.051 126 V CA 1.946 64.145 62.300 -0.168 0.000 1.036 126 V CB -1.241 30.460 31.823 -0.203 0.000 0.654 126 V HN 0.197 nan 8.190 nan 0.000 0.451 127 Q N 0.152 119.594 119.800 -0.597 0.000 2.050 127 Q HA -0.237 4.624 4.340 0.868 0.000 0.202 127 Q C 2.266 178.237 176.000 -0.049 0.000 0.980 127 Q CA 2.163 57.673 55.803 -0.487 0.000 0.840 127 Q CB -0.318 28.196 28.738 -0.373 0.000 0.898 127 Q HN 0.605 nan 8.270 nan 0.000 0.424 128 A N 0.852 123.633 122.820 -0.065 0.000 1.940 128 A HA -0.171 4.670 4.320 0.868 0.000 0.219 128 A C 2.286 179.868 177.584 -0.003 0.000 1.176 128 A CA 1.881 53.910 52.037 -0.013 0.000 0.631 128 A CB -0.989 17.992 19.000 -0.031 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.446 129 A N -1.623 121.184 122.820 -0.021 0.000 1.873 129 A HA -0.074 4.767 4.320 0.868 0.000 0.215 129 A C 2.092 179.631 177.584 -0.075 0.000 1.186 129 A CA 1.520 53.514 52.037 -0.072 0.000 0.616 129 A CB -0.794 18.144 19.000 -0.103 0.000 0.823 129 A HN 0.578 nan 8.150 nan 0.000 0.442 130 Y N 0.264 120.594 120.300 0.051 0.000 2.293 130 Y HA -0.193 4.876 4.550 0.864 0.000 0.291 130 Y C 2.838 178.821 175.900 0.139 0.000 1.137 130 Y CA 1.621 59.813 58.100 0.153 0.000 1.202 130 Y CB -0.008 38.645 38.460 0.321 0.000 0.990 130 Y HN 0.326 nan 8.280 nan 0.000 0.537 131 Q N 0.514 120.451 119.800 0.228 0.000 2.084 131 Q HA -0.196 4.665 4.340 0.868 0.000 0.202 131 Q C 2.017 178.069 176.000 0.086 0.000 0.978 131 Q CA 1.391 57.287 55.803 0.155 0.000 0.844 131 Q CB -0.292 28.515 28.738 0.114 0.000 0.898 131 Q HN 0.519 nan 8.270 nan 0.000 0.426 132 K N 0.040 120.457 120.400 0.028 0.000 2.057 132 K HA -0.086 4.754 4.320 0.868 0.000 0.207 132 K C 2.241 178.826 176.600 -0.026 0.000 1.049 132 K CA 1.224 57.499 56.287 -0.020 0.000 0.931 132 K CB -0.099 32.353 32.500 -0.080 0.000 0.714 132 K HN -0.005 nan 8.250 nan 0.000 0.440 133 V N 1.547 121.435 119.914 -0.043 0.000 2.295 133 V HA -0.225 4.416 4.120 0.868 0.000 0.246 133 V C 2.430 178.550 176.094 0.044 0.000 1.049 133 V CA 1.935 64.195 62.300 -0.065 0.000 1.024 133 V CB -0.517 31.202 31.823 -0.174 0.000 0.648 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.650 119.368 119.914 0.173 0.000 2.490 134 V HA -0.133 4.508 4.120 0.868 0.000 0.250 134 V C 2.427 178.581 176.094 0.100 0.000 1.061 134 V CA 1.931 64.361 62.300 0.216 0.000 1.064 134 V CB -1.292 30.670 31.823 0.231 0.000 0.670 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.313 124.173 122.820 0.067 0.000 1.898 135 A HA 0.111 4.952 4.320 0.868 0.000 0.216 135 A C 2.396 179.981 177.584 0.003 0.000 1.181 135 A CA 1.803 53.862 52.037 0.037 0.000 0.620 135 A CB -1.461 17.559 19.000 0.034 0.000 0.819 135 A HN 0.698 nan 8.150 nan 0.000 0.442 136 G N -0.545 108.245 108.800 -0.016 0.000 2.418 136 G HA2 -0.103 4.378 3.960 0.868 0.000 0.217 136 G HA3 -0.103 4.378 3.960 0.868 0.000 0.217 136 G C 1.505 176.351 174.900 -0.090 0.000 1.158 136 G CA 1.240 46.313 45.100 -0.045 0.000 0.771 136 G HN 0.302 nan 8.290 nan 0.000 0.545 137 V N 1.508 121.341 119.914 -0.134 0.000 2.358 137 V HA -0.102 4.539 4.120 0.868 0.000 0.246 137 V C 3.321 179.207 176.094 -0.347 0.000 1.047 137 V CA 1.959 64.062 62.300 -0.328 0.000 1.035 137 V CB -0.770 30.864 31.823 -0.315 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.444 123.171 122.820 -0.156 0.000 1.902 138 A HA -0.283 4.558 4.320 0.868 0.000 0.217 138 A C 2.082 179.631 177.584 -0.059 0.000 1.181 138 A CA 2.288 54.273 52.037 -0.087 0.000 0.623 138 A CB -0.818 18.221 19.000 0.066 0.000 0.818 138 A HN 0.591 nan 8.150 nan 0.000 0.443 139 N N 0.307 118.985 118.700 -0.037 0.000 2.120 139 N HA -0.081 5.180 4.740 0.868 0.000 0.188 139 N C 1.720 177.237 175.510 0.012 0.000 1.024 139 N CA 1.898 54.952 53.050 0.006 0.000 0.852 139 N CB -0.402 38.087 38.487 0.003 0.000 1.003 139 N HN 0.358 nan 8.380 nan 0.000 0.424 140 A N 0.467 123.252 122.820 -0.057 0.000 1.902 140 A HA -0.029 4.812 4.320 0.868 0.000 0.217 140 A C 2.329 179.911 177.584 -0.004 0.000 1.181 140 A CA 0.979 53.008 52.037 -0.013 0.000 0.623 140 A CB -0.792 18.210 19.000 0.004 0.000 0.818 140 A HN 0.364 nan 8.150 nan 0.000 0.443 141 L N -1.010 120.069 121.223 -0.241 0.000 2.275 141 L HA -0.115 4.746 4.340 0.868 0.000 0.215 141 L C 2.736 179.632 176.870 0.043 0.000 1.119 141 L CA 0.801 55.444 54.840 -0.327 0.000 0.790 141 L CB -0.254 41.106 42.059 -1.165 0.000 0.919 141 L HN 0.448 nan 8.230 nan 0.000 0.443 142 A N -2.005 120.876 122.820 0.101 0.000 2.178 142 A HA -0.132 4.709 4.320 0.868 0.000 0.211 142 A C 2.091 179.850 177.584 0.292 0.000 1.157 142 A CA 0.228 52.349 52.037 0.141 0.000 0.780 142 A CB -0.679 18.335 19.000 0.023 0.000 0.828 142 A HN 0.411 nan 8.150 nan 0.000 0.476 143 H N 0.470 119.642 119.070 0.170 0.000 2.421 143 H HA -0.039 5.037 4.556 0.866 0.000 0.298 143 H C 0.676 176.122 175.328 0.198 0.000 1.087 143 H CA 1.363 57.501 56.048 0.151 0.000 1.330 143 H CB 0.275 30.094 29.762 0.095 0.000 1.388 143 H HN 0.213 nan 8.280 nan 0.000 0.526 144 K N 0.581 121.101 120.400 0.200 0.000 2.417 144 K HA 0.008 4.849 4.320 0.868 0.000 0.196 144 K C -0.364 176.354 176.600 0.196 0.000 1.023 144 K CA -0.179 56.176 56.287 0.113 0.000 1.122 144 K CB -0.278 32.287 32.500 0.108 0.000 0.850 144 K HN 0.211 nan 8.250 nan 0.000 0.521 145 Y N 1.763 122.126 120.300 0.105 0.000 2.480 145 Y HA 0.008 5.076 4.550 0.863 0.000 0.338 145 Y C 1.182 177.161 175.900 0.133 0.000 1.220 145 Y CA 0.221 58.386 58.100 0.109 0.000 1.430 145 Y CB 0.416 38.917 38.460 0.068 0.000 1.311 145 Y HN 0.302 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.137 119.070 0.111 0.000 2.539 146 H HA 0.000 5.077 4.556 0.868 0.000 0.296 146 H CA 0.000 56.086 56.048 0.064 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496