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 1xz7_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 0.000 176.103 176.094 0.016 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 5.596 124.640 119.070 -0.043 0.000 3.325 2 H HA 0.286 4.840 4.556 -0.002 0.000 0.242 2 H C -1.211 174.089 175.328 -0.047 0.000 1.117 2 H CA 0.337 56.361 56.048 -0.040 0.000 1.470 2 H CB 0.591 30.334 29.762 -0.031 0.000 1.573 2 H HN 0.417 nan 8.280 nan 0.000 0.501 3 L N 5.280 126.324 121.223 -0.300 0.000 2.349 3 L HA 0.133 4.472 4.340 -0.002 0.000 0.278 3 L C 0.456 177.140 176.870 -0.310 0.000 0.996 3 L CA -0.503 54.181 54.840 -0.261 0.000 0.825 3 L CB 1.848 43.801 42.059 -0.175 0.000 1.243 3 L HN 0.643 nan 8.230 nan 0.000 0.412 4 T N 2.017 116.406 114.554 -0.275 0.000 2.855 4 T HA 0.197 4.546 4.350 -0.002 0.000 0.314 4 T C -1.670 172.942 174.700 -0.146 0.000 1.077 4 T CA -0.887 61.089 62.100 -0.207 0.000 1.095 4 T CB 0.636 69.423 68.868 -0.135 0.000 0.987 4 T HN 0.554 nan 8.240 nan 0.000 0.546 5 P HA -0.093 nan 4.420 nan 0.000 0.218 5 P C 1.319 178.573 177.300 -0.077 0.000 1.149 5 P CA 0.964 64.010 63.100 -0.089 0.000 0.817 5 P CB 0.154 31.813 31.700 -0.068 0.000 0.785 6 E N 0.278 120.436 120.200 -0.070 0.000 2.208 6 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 6 E C 2.009 178.569 176.600 -0.068 0.000 0.988 6 E CA 0.848 57.214 56.400 -0.058 0.000 0.828 6 E CB -0.143 29.529 29.700 -0.047 0.000 0.763 6 E HN 0.449 nan 8.360 nan 0.000 0.478 7 E N 0.415 120.563 120.200 -0.088 0.000 2.046 7 E HA -0.152 4.196 4.350 -0.002 0.000 0.190 7 E C 2.069 178.595 176.600 -0.123 0.000 0.982 7 E CA 0.849 57.187 56.400 -0.104 0.000 0.800 7 E CB -0.023 29.605 29.700 -0.119 0.000 0.756 7 E HN 0.015 nan 8.360 nan 0.000 0.449 8 K N 1.020 121.345 120.400 -0.125 0.000 2.103 8 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 8 K C 2.256 178.799 176.600 -0.095 0.000 1.048 8 K CA 1.648 57.858 56.287 -0.128 0.000 0.930 8 K CB -0.055 32.373 32.500 -0.121 0.000 0.716 8 K HN 0.076 nan 8.250 nan 0.000 0.444 9 S N -0.337 115.321 115.700 -0.069 0.000 2.414 9 S HA 0.007 4.476 4.470 -0.002 0.000 0.227 9 S C 2.139 176.725 174.600 -0.023 0.000 1.022 9 S CA 0.608 58.784 58.200 -0.040 0.000 0.958 9 S CB -0.138 63.043 63.200 -0.033 0.000 0.797 9 S HN 0.361 nan 8.310 nan 0.000 0.493 10 A N 1.561 124.360 122.820 -0.036 0.000 1.902 10 A HA 0.093 4.411 4.320 -0.002 0.000 0.217 10 A C 2.408 180.009 177.584 0.028 0.000 1.181 10 A CA 1.642 53.673 52.037 -0.009 0.000 0.623 10 A CB -1.173 17.810 19.000 -0.028 0.000 0.818 10 A HN 0.453 nan 8.150 nan 0.000 0.443 11 V N -0.251 119.620 119.914 -0.072 0.000 2.261 11 V HA -0.235 3.883 4.120 -0.002 0.000 0.246 11 V C 2.782 178.932 176.094 0.093 0.000 1.047 11 V CA 2.554 64.761 62.300 -0.156 0.000 1.015 11 V CB -1.237 30.321 31.823 -0.441 0.000 0.642 11 V HN 0.611 nan 8.190 nan 0.000 0.446 12 T N 0.268 114.845 114.554 0.038 0.000 2.746 12 T HA -0.144 4.204 4.350 -0.002 0.000 0.267 12 T C 2.056 176.851 174.700 0.158 0.000 1.039 12 T CA 1.542 63.705 62.100 0.105 0.000 1.142 12 T CB -0.461 68.423 68.868 0.027 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.444 13 A N 1.364 124.244 122.820 0.100 0.000 1.865 13 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 13 A C 2.262 179.903 177.584 0.094 0.000 1.191 13 A CA 1.503 53.588 52.037 0.079 0.000 0.623 13 A CB -0.973 18.051 19.000 0.041 0.000 0.826 13 A HN 0.398 nan 8.150 nan 0.000 0.444 14 L N -1.315 119.977 121.223 0.116 0.000 2.046 14 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 14 L C 2.309 179.260 176.870 0.135 0.000 1.077 14 L CA 1.771 56.624 54.840 0.022 0.000 0.747 14 L CB -0.520 41.579 42.059 0.067 0.000 0.896 14 L HN 0.690 nan 8.230 nan 0.000 0.432 15 W N 0.142 121.527 121.300 0.142 0.000 2.392 15 W HA -0.133 4.526 4.660 -0.003 0.000 0.279 15 W C 1.879 178.476 176.519 0.130 0.000 1.225 15 W CA 1.087 58.540 57.345 0.181 0.000 1.233 15 W CB -0.242 29.348 29.460 0.216 0.000 1.122 15 W HN 0.392 nan 8.180 nan 0.000 0.561 16 G N 0.512 109.425 108.800 0.188 0.000 2.498 16 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.219 16 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.219 16 G C 1.429 176.347 174.900 0.030 0.000 1.119 16 G CA 0.528 45.682 45.100 0.090 0.000 0.766 16 G HN 0.250 nan 8.290 nan 0.000 0.552 17 K N -0.269 120.159 120.400 0.046 0.000 2.374 17 K HA 0.233 4.552 4.320 -0.002 0.000 0.196 17 K C 0.047 176.704 176.600 0.094 0.000 1.023 17 K CA -0.291 56.065 56.287 0.116 0.000 1.103 17 K CB 1.105 33.762 32.500 0.261 0.000 0.848 17 K HN 0.111 nan 8.250 nan 0.000 0.528 18 V N 2.756 122.607 119.914 -0.105 0.000 2.583 18 V HA 0.028 4.146 4.120 -0.002 0.000 0.287 18 V C 0.152 176.076 176.094 -0.284 0.000 1.051 18 V CA -0.795 61.332 62.300 -0.288 0.000 1.010 18 V CB 1.051 32.376 31.823 -0.830 0.000 0.988 18 V HN 0.226 nan 8.190 nan 0.000 0.478 19 N N 4.220 122.792 118.700 -0.213 0.000 2.521 19 N HA 0.089 4.827 4.740 -0.002 0.000 0.236 19 N C 0.862 176.271 175.510 -0.167 0.000 1.067 19 N CA -0.102 52.861 53.050 -0.145 0.000 0.939 19 N CB 1.453 39.887 38.487 -0.088 0.000 1.201 19 N HN 0.535 nan 8.380 nan 0.000 0.511 20 V N 1.098 120.921 119.914 -0.152 0.000 2.332 20 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 20 V C 1.357 177.427 176.094 -0.040 0.000 1.055 20 V CA 1.624 63.868 62.300 -0.094 0.000 1.038 20 V CB -0.422 31.423 31.823 0.037 0.000 0.651 20 V HN 0.320 nan 8.190 nan 0.000 0.450 21 D N 0.630 121.015 120.400 -0.025 0.000 2.092 21 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 21 D C 2.171 178.453 176.300 -0.030 0.000 0.994 21 D CA 2.161 56.153 54.000 -0.014 0.000 0.828 21 D CB -0.353 40.442 40.800 -0.008 0.000 0.963 21 D HN 0.820 nan 8.370 nan 0.000 0.450 22 E N 0.476 120.650 120.200 -0.042 0.000 2.051 22 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 22 E C 2.025 178.589 176.600 -0.060 0.000 0.991 22 E CA 1.013 57.393 56.400 -0.033 0.000 0.799 22 E CB 0.013 29.705 29.700 -0.014 0.000 0.748 22 E HN 0.025 nan 8.360 nan 0.000 0.449 23 V N 0.946 120.778 119.914 -0.136 0.000 2.427 23 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 23 V C 2.419 178.440 176.094 -0.122 0.000 1.051 23 V CA 1.812 63.983 62.300 -0.216 0.000 1.048 23 V CB -0.865 30.753 31.823 -0.342 0.000 0.666 23 V HN 0.555 nan 8.190 nan 0.000 0.456 24 G N 0.205 108.963 108.800 -0.071 0.000 2.446 24 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 24 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 24 G C 1.639 176.517 174.900 -0.038 0.000 1.168 24 G CA 0.986 46.063 45.100 -0.039 0.000 0.771 24 G HN 0.577 nan 8.290 nan 0.000 0.551 25 G N 0.088 108.870 108.800 -0.031 0.000 2.418 25 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 25 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 25 G C 1.638 176.523 174.900 -0.026 0.000 1.158 25 G CA 1.040 46.127 45.100 -0.022 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 E N 0.516 120.699 120.200 -0.029 0.000 2.072 26 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 26 E C 2.962 179.538 176.600 -0.040 0.000 0.985 26 E CA 0.955 57.341 56.400 -0.022 0.000 0.801 26 E CB -0.183 29.520 29.700 0.006 0.000 0.750 26 E HN 0.343 nan 8.360 nan 0.000 0.452 27 A N 1.122 123.908 122.820 -0.056 0.000 1.873 27 A HA -0.160 4.159 4.320 -0.002 0.000 0.215 27 A C 2.188 179.751 177.584 -0.034 0.000 1.186 27 A CA 1.069 53.073 52.037 -0.055 0.000 0.616 27 A CB -0.627 18.325 19.000 -0.080 0.000 0.823 27 A HN 0.245 nan 8.150 nan 0.000 0.442 28 L N 0.169 121.373 121.223 -0.032 0.000 2.046 28 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 28 L C 2.417 179.261 176.870 -0.044 0.000 1.077 28 L CA 2.210 57.033 54.840 -0.028 0.000 0.747 28 L CB -1.057 40.984 42.059 -0.029 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 G N -0.887 107.888 108.800 -0.041 0.000 2.446 29 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 29 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 29 G C 1.775 176.648 174.900 -0.045 0.000 1.168 29 G CA 0.774 45.849 45.100 -0.043 0.000 0.771 29 G HN 0.371 nan 8.290 nan 0.000 0.551 30 R N -0.551 119.923 120.500 -0.044 0.000 2.120 30 R HA 0.027 4.365 4.340 -0.002 0.000 0.234 30 R C 2.508 178.787 176.300 -0.036 0.000 1.123 30 R CA 0.947 57.014 56.100 -0.055 0.000 0.975 30 R CB -0.440 29.824 30.300 -0.059 0.000 0.866 30 R HN 0.383 nan 8.270 nan 0.000 0.446 31 L N 1.065 122.294 121.223 0.010 0.000 2.012 31 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 31 L C 1.899 178.784 176.870 0.025 0.000 1.073 31 L CA 1.724 56.614 54.840 0.083 0.000 0.748 31 L CB -0.224 41.875 42.059 0.066 0.000 0.891 31 L HN 0.136 nan 8.230 nan 0.000 0.431 32 L N -1.819 119.391 121.223 -0.021 0.000 2.217 32 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 32 L C 2.298 179.124 176.870 -0.072 0.000 1.107 32 L CA 0.573 55.391 54.840 -0.036 0.000 0.783 32 L CB -0.505 41.534 42.059 -0.034 0.000 0.919 32 L HN 0.150 nan 8.230 nan 0.000 0.442 33 V N -1.021 118.842 119.914 -0.085 0.000 2.446 33 V HA -0.142 3.976 4.120 -0.002 0.000 0.244 33 V C 2.279 178.263 176.094 -0.182 0.000 1.039 33 V CA 1.032 63.269 62.300 -0.105 0.000 1.045 33 V CB 0.245 32.014 31.823 -0.090 0.000 0.681 33 V HN 0.163 nan 8.190 nan 0.000 0.459 34 V N -1.424 118.326 119.914 -0.274 0.000 2.719 34 V HA -0.071 4.048 4.120 -0.002 0.000 0.252 34 V C 0.674 176.268 176.094 -0.834 0.000 1.065 34 V CA 1.215 63.196 62.300 -0.532 0.000 1.086 34 V CB -0.530 30.903 31.823 -0.650 0.000 0.700 34 V HN 0.630 nan 8.190 nan 0.000 0.467 35 Y N -0.907 119.177 120.300 -0.360 0.000 2.584 35 Y HA 0.392 4.940 4.550 -0.003 0.000 0.358 35 Y C -1.963 173.404 175.900 -0.889 0.000 1.028 35 Y CA -2.704 54.856 58.100 -0.899 0.000 1.148 35 Y CB 0.436 38.310 38.460 -0.977 0.000 1.126 35 Y HN 0.173 nan 8.280 nan 0.000 0.658 36 P HA -0.185 nan 4.420 nan 0.000 0.219 36 P C 1.292 178.592 177.300 0.000 0.000 1.146 36 P CA 1.608 64.650 63.100 -0.097 0.000 0.808 36 P CB -0.074 31.646 31.700 0.034 0.000 0.779 37 W N 0.252 121.614 121.300 0.103 0.000 2.421 37 W HA -0.101 4.557 4.660 -0.003 0.000 0.270 37 W C 1.476 178.047 176.519 0.086 0.000 1.233 37 W CA 1.464 58.847 57.345 0.064 0.000 1.226 37 W CB -2.525 26.964 29.460 0.049 0.000 1.121 37 W HN -0.061 nan 8.180 nan 0.000 0.579 38 T N -1.445 112.991 114.554 -0.196 0.000 3.098 38 T HA -0.159 4.189 4.350 -0.002 0.000 0.266 38 T C 1.450 176.314 174.700 0.274 0.000 1.145 38 T CA 1.416 63.597 62.100 0.136 0.000 1.092 38 T CB -0.524 68.393 68.868 0.083 0.000 0.908 38 T HN 0.485 nan 8.240 nan 0.000 0.526 39 Q N 0.384 120.276 119.800 0.154 0.000 2.364 39 Q HA 0.068 4.407 4.340 -0.002 0.000 0.207 39 Q C 2.229 178.289 176.000 0.100 0.000 0.970 39 Q CA 0.676 56.596 55.803 0.195 0.000 0.888 39 Q CB -0.213 28.589 28.738 0.107 0.000 0.951 39 Q HN 0.435 nan 8.270 nan 0.000 0.469 40 R N -0.478 119.989 120.500 -0.055 0.000 2.357 40 R HA -0.059 4.280 4.340 -0.002 0.000 0.202 40 R C 0.363 176.352 176.300 -0.519 0.000 1.047 40 R CA 0.677 56.619 56.100 -0.264 0.000 1.034 40 R CB 0.157 30.261 30.300 -0.327 0.000 0.875 40 R HN 0.157 nan 8.270 nan 0.000 0.473 41 F N -2.032 117.753 119.950 -0.276 0.000 2.695 41 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 41 F C -0.022 175.124 175.800 -1.090 0.000 1.091 41 F CA -0.056 57.538 58.000 -0.677 0.000 1.300 41 F CB 0.621 39.092 39.000 -0.881 0.000 1.071 41 F HN -0.111 nan 8.300 nan 0.000 0.578 42 F N -0.227 119.626 119.950 -0.162 0.000 2.749 42 F HA 0.196 4.721 4.527 -0.003 0.000 0.380 42 F C 1.505 177.147 175.800 -0.263 0.000 1.365 42 F CA -0.926 56.791 58.000 -0.473 0.000 1.186 42 F CB -0.449 38.154 39.000 -0.661 0.000 1.080 42 F HN 0.006 nan 8.300 nan 0.000 0.513 43 E N -0.530 119.642 120.200 -0.045 0.000 2.338 43 E HA -0.143 4.205 4.350 -0.002 0.000 0.197 43 E C 1.607 178.258 176.600 0.086 0.000 1.007 43 E CA 1.418 57.832 56.400 0.023 0.000 0.849 43 E CB -0.113 29.581 29.700 -0.011 0.000 0.774 43 E HN 0.369 nan 8.360 nan 0.000 0.506 44 S N -0.313 115.455 115.700 0.115 0.000 2.603 44 S HA 0.035 4.504 4.470 -0.002 0.000 0.220 44 S C 1.034 175.879 174.600 0.409 0.000 0.967 44 S CA -0.299 58.030 58.200 0.215 0.000 0.920 44 S CB -0.296 63.030 63.200 0.210 0.000 0.773 44 S HN 0.159 nan 8.310 nan 0.000 0.529 45 F N 2.737 122.744 119.950 0.094 0.000 2.797 45 F HA 0.416 4.942 4.527 -0.002 0.000 0.302 45 F C 1.904 177.732 175.800 0.045 0.000 1.130 45 F CA -0.576 57.467 58.000 0.072 0.000 1.387 45 F CB -0.680 38.370 39.000 0.083 0.000 1.107 45 F HN 0.469 nan 8.300 nan 0.000 0.577 46 G N 0.263 109.191 108.800 0.213 0.000 2.498 46 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.245 46 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.245 46 G C -0.560 174.402 174.900 0.105 0.000 1.204 46 G CA -0.241 44.930 45.100 0.120 0.000 0.933 46 G HN 0.202 nan 8.290 nan 0.000 0.574 47 D N 1.161 121.604 120.400 0.071 0.000 2.358 47 D HA 0.439 5.077 4.640 -0.002 0.000 0.258 47 D C 1.053 177.388 176.300 0.058 0.000 1.223 47 D CA 0.222 54.255 54.000 0.054 0.000 0.886 47 D CB 0.079 40.899 40.800 0.035 0.000 1.120 47 D HN 0.487 nan 8.370 nan 0.000 0.482 48 L N 2.979 124.236 121.223 0.057 0.000 3.347 48 L HA 0.104 4.442 4.340 -0.002 0.000 0.306 48 L C 1.594 178.484 176.870 0.033 0.000 1.301 48 L CA -0.195 54.675 54.840 0.050 0.000 0.985 48 L CB 0.312 42.412 42.059 0.068 0.000 1.400 48 L HN 0.331 nan 8.230 nan 0.000 0.601 49 S N -1.811 113.905 115.700 0.027 0.000 2.496 49 S HA 0.046 4.515 4.470 -0.002 0.000 0.224 49 S C 0.944 175.551 174.600 0.012 0.000 0.996 49 S CA 0.546 58.758 58.200 0.020 0.000 0.927 49 S CB -0.220 62.992 63.200 0.020 0.000 0.774 49 S HN 0.464 nan 8.310 nan 0.000 0.524 50 T N -3.080 111.478 114.554 0.006 0.000 2.883 50 T HA 0.586 4.934 4.350 -0.002 0.000 0.296 50 T C -2.766 171.929 174.700 -0.008 0.000 1.117 50 T CA -1.717 60.382 62.100 -0.002 0.000 1.006 50 T CB 1.360 70.226 68.868 -0.002 0.000 1.191 50 T HN -0.239 nan 8.240 nan 0.000 0.508 51 P HA -0.058 nan 4.420 nan 0.000 0.216 51 P C 0.905 178.193 177.300 -0.020 0.000 1.153 51 P CA 1.145 64.230 63.100 -0.025 0.000 0.858 51 P CB -0.013 31.668 31.700 -0.032 0.000 0.789 52 D N -0.858 119.533 120.400 -0.016 0.000 2.144 52 D HA -0.077 4.562 4.640 -0.002 0.000 0.200 52 D C 2.006 178.301 176.300 -0.008 0.000 0.978 52 D CA 1.383 55.375 54.000 -0.013 0.000 0.833 52 D CB -0.743 40.050 40.800 -0.012 0.000 0.961 52 D HN 0.066 nan 8.370 nan 0.000 0.470 53 A N 0.630 123.448 122.820 -0.003 0.000 1.933 53 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 53 A C 2.503 180.091 177.584 0.007 0.000 1.175 53 A CA 1.177 53.216 52.037 0.004 0.000 0.628 53 A CB -0.639 18.368 19.000 0.011 0.000 0.814 53 A HN 0.142 nan 8.150 nan 0.000 0.444 54 V N -0.142 119.774 119.914 0.003 0.000 2.255 54 V HA -0.242 3.877 4.120 -0.002 0.000 0.243 54 V C 2.644 178.734 176.094 -0.007 0.000 1.038 54 V CA 1.936 64.237 62.300 0.002 0.000 1.008 54 V CB -0.647 31.170 31.823 -0.009 0.000 0.645 54 V HN 0.488 nan 8.190 nan 0.000 0.449 55 M N 0.632 120.223 119.600 -0.016 0.000 2.213 55 M HA -0.059 4.420 4.480 -0.002 0.000 0.263 55 M C 2.035 178.326 176.300 -0.016 0.000 1.062 55 M CA 1.935 57.224 55.300 -0.019 0.000 1.105 55 M CB -1.626 30.960 32.600 -0.023 0.000 1.385 55 M HN 0.454 nan 8.290 nan 0.000 0.417 56 G N -0.364 108.428 108.800 -0.014 0.000 3.088 56 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.217 56 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.217 56 G C 0.579 175.469 174.900 -0.016 0.000 1.159 56 G CA -0.288 44.803 45.100 -0.015 0.000 0.760 56 G HN 0.372 nan 8.290 nan 0.000 0.550 57 N N 1.463 120.155 118.700 -0.013 0.000 2.440 57 N HA 0.086 4.825 4.740 -0.002 0.000 0.265 57 N C -1.408 174.075 175.510 -0.045 0.000 1.239 57 N CA -1.371 51.669 53.050 -0.018 0.000 0.909 57 N CB 2.010 40.501 38.487 0.007 0.000 1.066 57 N HN -0.077 nan 8.380 nan 0.000 0.474 58 P HA -0.097 nan 4.420 nan 0.000 0.220 58 P C 0.764 177.985 177.300 -0.131 0.000 1.148 58 P CA 1.382 64.437 63.100 -0.075 0.000 0.803 58 P CB 0.395 32.055 31.700 -0.066 0.000 0.782 59 K N -0.664 119.601 120.400 -0.225 0.000 2.116 59 K HA -0.010 4.309 4.320 -0.002 0.000 0.203 59 K C 1.973 178.331 176.600 -0.403 0.000 1.052 59 K CA 0.860 56.853 56.287 -0.489 0.000 0.952 59 K CB -0.601 31.370 32.500 -0.881 0.000 0.729 59 K HN -0.002 nan 8.250 nan 0.000 0.446 60 V N 2.005 121.832 119.914 -0.144 0.000 2.295 60 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 60 V C 2.103 178.207 176.094 0.016 0.000 1.049 60 V CA 1.722 64.040 62.300 0.029 0.000 1.024 60 V CB -0.347 31.493 31.823 0.028 0.000 0.648 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 K N 0.029 120.416 120.400 -0.021 0.000 2.057 61 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 61 K C 2.286 178.886 176.600 -0.001 0.000 1.049 61 K CA 1.493 57.773 56.287 -0.013 0.000 0.931 61 K CB -0.384 32.102 32.500 -0.023 0.000 0.714 61 K HN 0.479 nan 8.250 nan 0.000 0.440 62 A N 0.576 123.388 122.820 -0.012 0.000 1.930 62 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 62 A C 1.896 179.529 177.584 0.081 0.000 1.175 62 A CA 1.597 53.641 52.037 0.012 0.000 0.627 62 A CB -0.650 18.337 19.000 -0.022 0.000 0.815 62 A HN 0.320 nan 8.150 nan 0.000 0.443 63 H N -0.217 118.862 119.070 0.014 0.000 2.389 63 H HA 0.009 4.563 4.556 -0.002 0.000 0.299 63 H C 2.177 177.567 175.328 0.104 0.000 1.081 63 H CA 1.498 57.618 56.048 0.120 0.000 1.345 63 H CB -0.529 29.405 29.762 0.287 0.000 1.393 63 H HN 0.348 nan 8.280 nan 0.000 0.520 64 G N 0.429 109.238 108.800 0.015 0.000 2.440 64 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.218 64 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.218 64 G C 1.709 176.589 174.900 -0.033 0.000 1.154 64 G CA 0.902 45.981 45.100 -0.035 0.000 0.767 64 G HN 0.481 nan 8.290 nan 0.000 0.552 65 K N 0.581 120.977 120.400 -0.007 0.000 2.097 65 K HA -0.086 4.232 4.320 -0.002 0.000 0.206 65 K C 2.366 178.981 176.600 0.025 0.000 1.049 65 K CA 1.564 57.860 56.287 0.015 0.000 0.933 65 K CB -0.215 32.298 32.500 0.021 0.000 0.717 65 K HN 0.297 nan 8.250 nan 0.000 0.442 66 K N 0.366 120.762 120.400 -0.006 0.000 2.025 66 K HA -0.092 4.227 4.320 -0.002 0.000 0.207 66 K C 1.958 178.559 176.600 0.003 0.000 1.049 66 K CA 1.303 57.595 56.287 0.009 0.000 0.933 66 K CB 0.038 32.545 32.500 0.013 0.000 0.714 66 K HN 0.020 nan 8.250 nan 0.000 0.438 67 V N 1.756 121.613 119.914 -0.095 0.000 2.295 67 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 67 V C 2.318 178.474 176.094 0.103 0.000 1.049 67 V CA 1.524 63.812 62.300 -0.021 0.000 1.024 67 V CB -0.277 31.495 31.823 -0.085 0.000 0.648 67 V HN 0.405 nan 8.190 nan 0.000 0.447 68 L N -0.006 121.277 121.223 0.100 0.000 2.217 68 L HA -0.019 4.320 4.340 -0.002 0.000 0.211 68 L C 2.442 179.494 176.870 0.303 0.000 1.107 68 L CA 1.464 56.429 54.840 0.209 0.000 0.783 68 L CB -0.932 41.223 42.059 0.159 0.000 0.919 68 L HN 0.498 nan 8.230 nan 0.000 0.442 69 G N -0.572 108.351 108.800 0.204 0.000 2.402 69 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 69 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 69 G C 1.679 176.705 174.900 0.209 0.000 1.162 69 G CA 0.729 45.948 45.100 0.198 0.000 0.777 69 G HN 0.478 nan 8.290 nan 0.000 0.539 70 A N 0.060 123.007 122.820 0.212 0.000 1.968 70 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 70 A C 2.103 179.883 177.584 0.327 0.000 1.169 70 A CA 1.206 53.380 52.037 0.228 0.000 0.638 70 A CB -0.444 18.712 19.000 0.260 0.000 0.812 70 A HN 0.365 nan 8.150 nan 0.000 0.446 71 F N 1.482 121.552 119.950 0.201 0.000 2.075 71 F HA -0.189 4.337 4.527 -0.002 0.000 0.297 71 F C 2.622 178.458 175.800 0.060 0.000 1.113 71 F CA 2.047 60.148 58.000 0.169 0.000 1.218 71 F CB -0.185 38.873 39.000 0.098 0.000 0.984 71 F HN 0.233 nan 8.300 nan 0.000 0.472 72 S N 0.209 116.087 115.700 0.297 0.000 2.374 72 S HA -0.271 4.198 4.470 -0.002 0.000 0.227 72 S C 1.466 176.065 174.600 -0.002 0.000 1.037 72 S CA 1.810 60.097 58.200 0.145 0.000 1.024 72 S CB -0.710 62.765 63.200 0.459 0.000 0.861 72 S HN 0.462 nan 8.310 nan 0.000 0.456 73 D N 1.196 121.627 120.400 0.051 0.000 2.144 73 D HA -0.001 4.638 4.640 -0.002 0.000 0.199 73 D C 2.150 178.415 176.300 -0.058 0.000 0.984 73 D CA 1.177 55.184 54.000 0.011 0.000 0.834 73 D CB -0.660 40.142 40.800 0.003 0.000 0.955 73 D HN 0.453 nan 8.370 nan 0.000 0.465 74 G N 0.429 109.127 108.800 -0.170 0.000 2.422 74 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 74 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 74 G C 1.482 176.249 174.900 -0.222 0.000 1.146 74 G CA 0.207 45.171 45.100 -0.226 0.000 0.769 74 G HN 0.254 nan 8.290 nan 0.000 0.547 75 L N 0.532 121.550 121.223 -0.343 0.000 2.353 75 L HA -0.019 4.320 4.340 -0.002 0.000 0.220 75 L C 3.047 179.766 176.870 -0.253 0.000 1.133 75 L CA 0.877 55.491 54.840 -0.378 0.000 0.798 75 L CB -0.339 41.387 42.059 -0.554 0.000 0.922 75 L HN 0.350 nan 8.230 nan 0.000 0.445 76 A N -1.504 121.187 122.820 -0.214 0.000 2.218 76 A HA -0.045 4.274 4.320 -0.002 0.000 0.209 76 A C 0.565 177.815 177.584 -0.556 0.000 1.168 76 A CA 0.410 52.255 52.037 -0.320 0.000 0.804 76 A CB -0.445 18.374 19.000 -0.301 0.000 0.834 76 A HN 0.491 nan 8.150 nan 0.000 0.482 77 H N -1.022 117.950 119.070 -0.163 0.000 2.674 77 H HA 0.367 4.921 4.556 -0.002 0.000 0.235 77 H C 0.805 176.046 175.328 -0.145 0.000 1.330 77 H CA -0.337 55.621 56.048 -0.150 0.000 1.052 77 H CB 0.207 29.863 29.762 -0.177 0.000 1.954 77 H HN 0.219 nan 8.280 nan 0.000 0.566 78 L N -0.167 121.001 121.223 -0.091 0.000 2.265 78 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 78 L C 1.086 177.917 176.870 -0.066 0.000 1.117 78 L CA 1.112 55.892 54.840 -0.099 0.000 0.782 78 L CB 0.104 42.080 42.059 -0.138 0.000 0.914 78 L HN 0.456 nan 8.230 nan 0.000 0.441 79 D N -0.601 119.769 120.400 -0.050 0.000 2.349 79 D HA -0.045 4.594 4.640 -0.002 0.000 0.215 79 D C 0.538 176.822 176.300 -0.025 0.000 1.016 79 D CA 0.646 54.623 54.000 -0.037 0.000 0.870 79 D CB 0.082 40.860 40.800 -0.036 0.000 0.917 79 D HN 0.162 nan 8.370 nan 0.000 0.524 80 N N 0.408 119.098 118.700 -0.016 0.000 2.687 80 N HA 0.116 4.855 4.740 -0.002 0.000 0.275 80 N C 0.745 176.226 175.510 -0.047 0.000 1.789 80 N CA -0.066 52.965 53.050 -0.032 0.000 0.806 80 N CB 0.066 38.534 38.487 -0.032 0.000 1.256 80 N HN -0.115 nan 8.380 nan 0.000 0.500 81 L N 0.208 121.417 121.223 -0.024 0.000 2.093 81 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 81 L C 2.019 178.929 176.870 0.067 0.000 1.085 81 L CA 1.059 55.924 54.840 0.042 0.000 0.755 81 L CB -0.051 42.052 42.059 0.073 0.000 0.904 81 L HN 0.341 nan 8.230 nan 0.000 0.435 82 K N -0.138 120.237 120.400 -0.041 0.000 2.057 82 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 82 K C 2.118 178.709 176.600 -0.015 0.000 1.049 82 K CA 1.331 57.542 56.287 -0.127 0.000 0.931 82 K CB -0.441 31.792 32.500 -0.445 0.000 0.714 82 K HN 0.381 nan 8.250 nan 0.000 0.440 83 G N 0.363 109.133 108.800 -0.051 0.000 2.402 83 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 83 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 83 G C 1.466 176.305 174.900 -0.102 0.000 1.162 83 G CA 1.204 46.277 45.100 -0.044 0.000 0.777 83 G HN 0.216 nan 8.290 nan 0.000 0.539 84 T N 0.765 115.193 114.554 -0.210 0.000 2.788 84 T HA -0.057 4.292 4.350 -0.002 0.000 0.268 84 T C 1.597 176.029 174.700 -0.446 0.000 1.044 84 T CA 0.859 62.700 62.100 -0.431 0.000 1.139 84 T CB -0.239 68.248 68.868 -0.634 0.000 0.867 84 T HN 0.225 nan 8.240 nan 0.000 0.454 85 F N 0.573 120.490 119.950 -0.056 0.000 2.695 85 F HA 0.534 5.060 4.527 -0.002 0.000 0.303 85 F C 2.009 177.827 175.800 0.030 0.000 1.091 85 F CA -0.900 57.081 58.000 -0.032 0.000 1.300 85 F CB -0.619 38.342 39.000 -0.065 0.000 1.071 85 F HN 0.071 nan 8.300 nan 0.000 0.578 86 A N 0.476 123.406 122.820 0.183 0.000 1.873 86 A HA -0.287 4.031 4.320 -0.002 0.000 0.218 86 A C 2.395 180.041 177.584 0.103 0.000 1.193 86 A CA 2.876 55.014 52.037 0.169 0.000 0.629 86 A CB -1.356 17.726 19.000 0.137 0.000 0.826 86 A HN 0.397 nan 8.150 nan 0.000 0.447 87 T N -2.364 112.235 114.554 0.074 0.000 2.821 87 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 87 T C 1.661 176.422 174.700 0.100 0.000 1.046 87 T CA 1.322 63.459 62.100 0.060 0.000 1.139 87 T CB -0.321 68.568 68.868 0.035 0.000 0.871 87 T HN 0.082 nan 8.240 nan 0.000 0.454 88 L N 1.553 122.868 121.223 0.154 0.000 2.093 88 L HA 0.099 4.438 4.340 -0.002 0.000 0.208 88 L C 2.916 179.944 176.870 0.263 0.000 1.085 88 L CA 1.178 56.163 54.840 0.241 0.000 0.755 88 L CB -1.519 40.706 42.059 0.276 0.000 0.904 88 L HN 0.402 nan 8.230 nan 0.000 0.435 89 S N -0.702 115.099 115.700 0.169 0.000 2.356 89 S HA -0.205 4.264 4.470 -0.002 0.000 0.223 89 S C 1.887 176.531 174.600 0.073 0.000 1.032 89 S CA 1.435 59.732 58.200 0.162 0.000 1.005 89 S CB -0.047 63.248 63.200 0.158 0.000 0.867 89 S HN 0.498 nan 8.310 nan 0.000 0.449 90 E N 0.136 120.352 120.200 0.027 0.000 2.085 90 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 90 E C 2.097 178.663 176.600 -0.057 0.000 0.994 90 E CA 1.402 57.780 56.400 -0.036 0.000 0.801 90 E CB -0.270 29.424 29.700 -0.009 0.000 0.743 90 E HN 0.453 nan 8.360 nan 0.000 0.453 91 L N 0.220 121.451 121.223 0.013 0.000 2.027 91 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 91 L C 1.997 178.807 176.870 -0.101 0.000 1.074 91 L CA 1.884 56.702 54.840 -0.036 0.000 0.745 91 L CB -0.248 41.812 42.059 0.001 0.000 0.898 91 L HN 0.072 nan 8.230 nan 0.000 0.433 92 H N -2.100 116.950 119.070 -0.034 0.000 2.423 92 H HA -0.160 4.394 4.556 -0.002 0.000 0.297 92 H C 2.319 177.561 175.328 -0.142 0.000 1.075 92 H CA 1.678 57.749 56.048 0.039 0.000 1.342 92 H CB -0.407 29.553 29.762 0.330 0.000 1.395 92 H HN 0.552 nan 8.280 nan 0.000 0.530 93 C N 0.250 119.297 119.300 -0.422 0.000 2.576 93 C HA -0.069 4.390 4.460 -0.002 0.000 0.281 93 C C 2.143 176.899 174.990 -0.390 0.000 1.292 93 C CA 0.943 59.494 59.018 -0.778 0.000 1.697 93 C CB -0.391 26.539 27.740 -1.350 0.000 2.109 93 C HN 0.530 nan 8.230 nan 0.000 0.497 94 D N 0.282 120.505 120.400 -0.295 0.000 2.194 94 D HA -0.009 4.630 4.640 -0.002 0.000 0.204 94 D C 2.110 178.212 176.300 -0.330 0.000 0.964 94 D CA 1.107 54.995 54.000 -0.186 0.000 0.846 94 D CB -0.204 40.569 40.800 -0.045 0.000 0.962 94 D HN 0.390 nan 8.370 nan 0.000 0.490 95 K N -0.245 119.923 120.400 -0.386 0.000 2.240 95 K HA 0.281 4.600 4.320 -0.002 0.000 0.202 95 K C 2.027 178.279 176.600 -0.579 0.000 1.053 95 K CA 0.251 56.301 56.287 -0.395 0.000 0.973 95 K CB -0.075 32.304 32.500 -0.202 0.000 0.924 95 K HN 0.037 nan 8.250 nan 0.000 0.477 96 L N 0.109 121.056 121.223 -0.461 0.000 2.375 96 L HA 0.087 4.426 4.340 -0.002 0.000 0.215 96 L C -0.323 176.471 176.870 -0.128 0.000 1.108 96 L CA 0.146 54.821 54.840 -0.275 0.000 0.830 96 L CB -0.423 41.483 42.059 -0.254 0.000 0.959 96 L HN 0.412 nan 8.230 nan 0.000 0.457 97 H N -0.905 118.180 119.070 0.026 0.000 2.756 97 H HA -0.100 4.455 4.556 -0.002 0.000 0.315 97 H C -0.332 175.094 175.328 0.163 0.000 1.210 97 H CA 0.116 56.214 56.048 0.083 0.000 1.150 97 H CB -2.170 27.637 29.762 0.075 0.000 1.463 97 H HN 0.075 nan 8.280 nan 0.000 0.427 98 V N 1.490 121.500 119.914 0.160 0.000 2.406 98 V HA 0.038 4.157 4.120 -0.002 0.000 0.272 98 V C 1.030 177.108 176.094 -0.027 0.000 1.043 98 V CA -0.539 61.714 62.300 -0.079 0.000 0.915 98 V CB 1.757 33.441 31.823 -0.232 0.000 0.988 98 V HN 0.284 nan 8.190 nan 0.000 0.466 99 D N 7.810 128.169 120.400 -0.068 0.000 2.472 99 D HA 0.067 4.706 4.640 -0.002 0.000 0.248 99 D C -1.473 174.533 176.300 -0.490 0.000 1.174 99 D CA -1.601 52.309 54.000 -0.151 0.000 0.883 99 D CB 1.798 42.580 40.800 -0.029 0.000 1.149 99 D HN 0.242 nan 8.370 nan 0.000 0.488 100 P HA -0.122 nan 4.420 nan 0.000 0.223 100 P C 0.977 177.957 177.300 -0.533 0.000 1.144 100 P CA 0.654 63.262 63.100 -0.821 0.000 0.783 100 P CB 0.321 31.708 31.700 -0.522 0.000 0.771 101 E N 0.450 120.453 120.200 -0.328 0.000 2.171 101 E HA -0.210 4.138 4.350 -0.002 0.000 0.197 101 E C 1.500 177.970 176.600 -0.217 0.000 0.997 101 E CA 1.485 57.770 56.400 -0.191 0.000 0.810 101 E CB -1.067 28.569 29.700 -0.106 0.000 0.738 101 E HN 0.314 nan 8.360 nan 0.000 0.467 102 N N -1.100 117.394 118.700 -0.343 0.000 2.289 102 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 102 N C 1.085 176.478 175.510 -0.195 0.000 1.016 102 N CA 1.050 53.922 53.050 -0.295 0.000 0.872 102 N CB -0.171 38.106 38.487 -0.350 0.000 0.973 102 N HN 0.151 nan 8.380 nan 0.000 0.433 103 F N 1.110 120.994 119.950 -0.109 0.000 2.234 103 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 103 F C 2.133 177.884 175.800 -0.082 0.000 1.087 103 F CA 0.714 58.649 58.000 -0.109 0.000 1.340 103 F CB -0.474 38.438 39.000 -0.146 0.000 1.031 103 F HN -0.016 nan 8.300 nan 0.000 0.500 104 R N 0.070 120.612 120.500 0.070 0.000 2.073 104 R HA -0.037 4.302 4.340 -0.002 0.000 0.229 104 R C 2.249 178.544 176.300 -0.008 0.000 1.120 104 R CA 0.976 57.095 56.100 0.031 0.000 0.967 104 R CB -0.703 29.599 30.300 0.003 0.000 0.862 104 R HN 0.301 nan 8.270 nan 0.000 0.436 105 L N 0.613 121.789 121.223 -0.078 0.000 2.017 105 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 105 L C 2.444 179.273 176.870 -0.067 0.000 1.073 105 L CA 0.872 55.614 54.840 -0.163 0.000 0.745 105 L CB -0.435 41.398 42.059 -0.377 0.000 0.894 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 L N 0.231 121.440 121.223 -0.023 0.000 2.083 106 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 106 L C 2.360 179.231 176.870 0.001 0.000 1.083 106 L CA 2.027 56.873 54.840 0.011 0.000 0.752 106 L CB -0.967 41.119 42.059 0.045 0.000 0.899 106 L HN 0.151 nan 8.230 nan 0.000 0.433 107 G N -0.964 107.850 108.800 0.023 0.000 2.418 107 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 107 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 107 G C 1.462 176.393 174.900 0.051 0.000 1.158 107 G CA 0.822 45.944 45.100 0.037 0.000 0.771 107 G HN 0.421 nan 8.290 nan 0.000 0.545 108 N N 0.228 118.962 118.700 0.056 0.000 2.188 108 N HA -0.076 4.663 4.740 -0.002 0.000 0.184 108 N C 2.329 177.879 175.510 0.068 0.000 1.018 108 N CA 0.883 53.979 53.050 0.076 0.000 0.858 108 N CB -0.447 38.087 38.487 0.077 0.000 0.989 108 N HN 0.172 nan 8.380 nan 0.000 0.426 109 V N 1.256 121.206 119.914 0.060 0.000 2.407 109 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 109 V C 2.295 178.382 176.094 -0.013 0.000 1.055 109 V CA 0.945 63.272 62.300 0.045 0.000 1.049 109 V CB -0.479 31.384 31.823 0.066 0.000 0.662 109 V HN 0.218 nan 8.190 nan 0.000 0.455 110 L N -0.029 121.173 121.223 -0.035 0.000 2.046 110 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 110 L C 2.346 179.162 176.870 -0.089 0.000 1.077 110 L CA 1.837 56.625 54.840 -0.086 0.000 0.747 110 L CB -0.564 41.408 42.059 -0.143 0.000 0.896 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.044 118.858 119.914 -0.019 0.000 2.343 111 V HA -0.356 3.762 4.120 -0.002 0.000 0.247 111 V C 2.654 178.683 176.094 -0.108 0.000 1.051 111 V CA 1.921 64.220 62.300 -0.003 0.000 1.036 111 V CB -0.796 31.131 31.823 0.173 0.000 0.654 111 V HN 0.652 nan 8.190 nan 0.000 0.451 112 C N -0.779 118.501 119.300 -0.034 0.000 2.429 112 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 112 C C 2.749 177.696 174.990 -0.072 0.000 1.262 112 C CA 0.868 59.865 59.018 -0.035 0.000 1.733 112 C CB -0.871 26.864 27.740 -0.007 0.000 2.010 112 C HN 0.444 nan 8.230 nan 0.000 0.483 113 V N 0.912 120.772 119.914 -0.090 0.000 2.343 113 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 113 V C 2.340 178.353 176.094 -0.134 0.000 1.051 113 V CA 1.816 64.076 62.300 -0.066 0.000 1.036 113 V CB -0.587 31.162 31.823 -0.122 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.091 121.131 121.223 -0.305 0.000 2.012 114 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 114 L C 2.748 179.334 176.870 -0.474 0.000 1.073 114 L CA 1.720 56.308 54.840 -0.420 0.000 0.748 114 L CB -0.875 40.765 42.059 -0.698 0.000 0.891 114 L HN 0.366 nan 8.230 nan 0.000 0.431 115 A N -1.088 121.345 122.820 -0.646 0.000 1.902 115 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 115 A C 2.279 179.862 177.584 -0.001 0.000 1.181 115 A CA 1.760 53.620 52.037 -0.295 0.000 0.623 115 A CB -1.002 17.967 19.000 -0.051 0.000 0.818 115 A HN 0.537 nan 8.150 nan 0.000 0.443 116 H N -1.711 117.314 119.070 -0.076 0.000 2.387 116 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 116 H C 1.995 177.286 175.328 -0.062 0.000 1.090 116 H CA 1.807 57.835 56.048 -0.033 0.000 1.332 116 H CB -0.125 29.634 29.762 -0.005 0.000 1.386 116 H HN 0.701 nan 8.280 nan 0.000 0.516 117 H N -1.294 117.608 119.070 -0.281 0.000 2.372 117 H HA -0.077 4.477 4.556 -0.002 0.000 0.301 117 H C 1.487 176.481 175.328 -0.557 0.000 1.065 117 H CA 1.119 56.863 56.048 -0.506 0.000 1.364 117 H CB 0.166 29.547 29.762 -0.636 0.000 1.406 117 H HN 0.332 nan 8.280 nan 0.000 0.521 118 F N 0.076 120.020 119.950 -0.011 0.000 2.746 118 F HA 0.172 4.698 4.527 -0.002 0.000 0.297 118 F C 1.884 177.703 175.800 0.031 0.000 1.113 118 F CA 0.588 58.596 58.000 0.013 0.000 1.367 118 F CB 0.135 39.171 39.000 0.059 0.000 1.111 118 F HN 0.232 nan 8.300 nan 0.000 0.590 119 G N 1.919 110.814 108.800 0.158 0.000 2.611 119 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.301 119 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.301 119 G C 1.500 176.511 174.900 0.184 0.000 1.233 119 G CA 0.714 45.888 45.100 0.124 0.000 0.993 119 G HN 0.257 nan 8.290 nan 0.000 0.553 120 K N 1.099 121.577 120.400 0.131 0.000 2.089 120 K HA -0.205 4.113 4.320 -0.002 0.000 0.210 120 K C 2.046 178.731 176.600 0.141 0.000 1.048 120 K CA 2.521 58.880 56.287 0.119 0.000 0.926 120 K CB -0.792 31.756 32.500 0.080 0.000 0.714 120 K HN 0.759 nan 8.250 nan 0.000 0.448 121 E N -0.128 120.175 120.200 0.172 0.000 2.267 121 E HA -0.126 4.222 4.350 -0.002 0.000 0.197 121 E C -0.287 176.415 176.600 0.170 0.000 0.998 121 E CA 0.173 56.663 56.400 0.150 0.000 0.830 121 E CB -0.088 29.715 29.700 0.172 0.000 0.751 121 E HN 0.294 nan 8.360 nan 0.000 0.491 122 F N 2.260 122.253 119.950 0.073 0.000 2.541 122 F HA 0.096 4.622 4.527 -0.002 0.000 0.351 122 F C 0.185 176.021 175.800 0.059 0.000 1.209 122 F CA -0.446 57.587 58.000 0.054 0.000 1.277 122 F CB -0.220 38.839 39.000 0.097 0.000 1.632 122 F HN -0.213 nan 8.300 nan 0.000 0.619 123 T N 2.230 116.719 114.554 -0.109 0.000 2.813 123 T HA 0.234 4.583 4.350 -0.002 0.000 0.297 123 T C -1.646 172.945 174.700 -0.181 0.000 1.036 123 T CA -1.494 60.551 62.100 -0.090 0.000 1.044 123 T CB 1.110 69.943 68.868 -0.058 0.000 0.993 123 T HN 0.180 nan 8.240 nan 0.000 0.535 124 P HA -0.049 nan 4.420 nan 0.000 0.215 124 P C -1.439 175.797 177.300 -0.107 0.000 1.157 124 P CA 1.383 64.434 63.100 -0.081 0.000 0.874 124 P CB -1.228 30.456 31.700 -0.026 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.217 125 P C 1.661 178.895 177.300 -0.110 0.000 1.150 125 P CA 1.012 64.065 63.100 -0.078 0.000 0.832 125 P CB -0.466 31.201 31.700 -0.055 0.000 0.787 126 V N 0.155 119.967 119.914 -0.170 0.000 2.307 126 V HA -0.268 3.850 4.120 -0.002 0.000 0.245 126 V C 2.801 178.737 176.094 -0.263 0.000 1.045 126 V CA 2.009 64.198 62.300 -0.186 0.000 1.024 126 V CB -1.265 30.425 31.823 -0.222 0.000 0.651 126 V HN 0.188 nan 8.190 nan 0.000 0.449 127 Q N 0.241 119.694 119.800 -0.579 0.000 2.061 127 Q HA -0.263 4.075 4.340 -0.002 0.000 0.204 127 Q C 2.229 178.205 176.000 -0.041 0.000 0.984 127 Q CA 2.367 57.904 55.803 -0.443 0.000 0.846 127 Q CB -0.367 28.179 28.738 -0.320 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.421 128 A N 0.755 123.542 122.820 -0.054 0.000 1.948 128 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 128 A C 2.277 179.865 177.584 0.007 0.000 1.177 128 A CA 1.950 53.985 52.037 -0.002 0.000 0.636 128 A CB -1.001 17.989 19.000 -0.016 0.000 0.815 128 A HN 0.619 nan 8.150 nan 0.000 0.449 129 A N -1.805 121.002 122.820 -0.023 0.000 1.897 129 A HA -0.014 4.304 4.320 -0.002 0.000 0.215 129 A C 2.064 179.598 177.584 -0.083 0.000 1.181 129 A CA 1.391 53.384 52.037 -0.073 0.000 0.620 129 A CB -0.747 18.176 19.000 -0.127 0.000 0.821 129 A HN 0.551 nan 8.150 nan 0.000 0.443 130 Y N 0.517 120.842 120.300 0.042 0.000 2.274 130 Y HA -0.206 4.343 4.550 -0.002 0.000 0.290 130 Y C 2.813 178.790 175.900 0.129 0.000 1.145 130 Y CA 1.715 59.896 58.100 0.136 0.000 1.203 130 Y CB -0.021 38.612 38.460 0.288 0.000 0.984 130 Y HN 0.343 nan 8.280 nan 0.000 0.533 131 Q N 0.382 120.311 119.800 0.216 0.000 2.079 131 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 131 Q C 2.031 178.089 176.000 0.097 0.000 0.974 131 Q CA 1.356 57.253 55.803 0.157 0.000 0.840 131 Q CB -0.297 28.513 28.738 0.119 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.430 132 K N 0.096 120.527 120.400 0.050 0.000 2.057 132 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 132 K C 2.234 178.835 176.600 0.002 0.000 1.049 132 K CA 1.227 57.525 56.287 0.017 0.000 0.931 132 K CB -0.100 32.393 32.500 -0.011 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.440 133 V N 1.405 121.309 119.914 -0.017 0.000 2.270 133 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 133 V C 2.404 178.525 176.094 0.046 0.000 1.043 133 V CA 1.943 64.215 62.300 -0.047 0.000 1.014 133 V CB -0.512 31.231 31.823 -0.133 0.000 0.645 133 V HN 0.259 nan 8.190 nan 0.000 0.447 134 V N -0.548 119.469 119.914 0.171 0.000 2.407 134 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 134 V C 2.428 178.584 176.094 0.104 0.000 1.055 134 V CA 1.981 64.410 62.300 0.215 0.000 1.049 134 V CB -1.388 30.573 31.823 0.230 0.000 0.662 134 V HN 0.389 nan 8.190 nan 0.000 0.455 135 A N 1.215 124.077 122.820 0.071 0.000 1.969 135 A HA 0.128 4.447 4.320 -0.002 0.000 0.218 135 A C 2.366 179.956 177.584 0.009 0.000 1.169 135 A CA 1.707 53.768 52.037 0.040 0.000 0.635 135 A CB -1.358 17.665 19.000 0.038 0.000 0.810 135 A HN 0.697 nan 8.150 nan 0.000 0.445 136 G N -0.626 108.171 108.800 -0.005 0.000 2.402 136 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.216 136 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.216 136 G C 1.472 176.334 174.900 -0.064 0.000 1.162 136 G CA 1.159 46.241 45.100 -0.030 0.000 0.777 136 G HN 0.292 nan 8.290 nan 0.000 0.539 137 V N 1.485 121.340 119.914 -0.098 0.000 2.358 137 V HA -0.087 4.032 4.120 -0.002 0.000 0.246 137 V C 3.302 179.213 176.094 -0.305 0.000 1.047 137 V CA 1.896 64.046 62.300 -0.251 0.000 1.035 137 V CB -0.699 30.974 31.823 -0.249 0.000 0.658 137 V HN 0.459 nan 8.190 nan 0.000 0.452 138 A N 0.369 123.109 122.820 -0.133 0.000 1.902 138 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 138 A C 2.078 179.639 177.584 -0.039 0.000 1.181 138 A CA 2.034 54.032 52.037 -0.065 0.000 0.623 138 A CB -0.658 18.382 19.000 0.067 0.000 0.818 138 A HN 0.572 nan 8.150 nan 0.000 0.443 139 N N 0.389 119.073 118.700 -0.027 0.000 2.166 139 N HA -0.096 4.643 4.740 -0.002 0.000 0.186 139 N C 1.874 177.398 175.510 0.022 0.000 1.019 139 N CA 1.547 54.600 53.050 0.006 0.000 0.856 139 N CB -0.551 37.938 38.487 0.002 0.000 0.993 139 N HN 0.471 nan 8.380 nan 0.000 0.426 140 A N 0.890 123.692 122.820 -0.030 0.000 1.898 140 A HA -0.018 4.300 4.320 -0.002 0.000 0.216 140 A C 2.337 179.961 177.584 0.066 0.000 1.181 140 A CA 0.854 52.908 52.037 0.028 0.000 0.620 140 A CB -0.696 18.335 19.000 0.052 0.000 0.819 140 A HN 0.221 nan 8.150 nan 0.000 0.442 141 L N -0.936 120.171 121.223 -0.194 0.000 2.275 141 L HA -0.101 4.238 4.340 -0.002 0.000 0.215 141 L C 2.691 179.609 176.870 0.079 0.000 1.119 141 L CA 0.818 55.487 54.840 -0.284 0.000 0.790 141 L CB -0.196 41.244 42.059 -1.032 0.000 0.919 141 L HN 0.428 nan 8.230 nan 0.000 0.443 142 A N -1.052 121.841 122.820 0.122 0.000 2.218 142 A HA -0.127 4.192 4.320 -0.002 0.000 0.209 142 A C 1.920 179.658 177.584 0.257 0.000 1.168 142 A CA 0.651 52.755 52.037 0.111 0.000 0.804 142 A CB -0.733 18.250 19.000 -0.028 0.000 0.834 142 A HN 0.624 nan 8.150 nan 0.000 0.482 143 H N -0.756 118.415 119.070 0.170 0.000 2.462 143 H HA 0.120 4.674 4.556 -0.002 0.000 0.292 143 H C 1.132 176.574 175.328 0.190 0.000 1.049 143 H CA 1.616 57.751 56.048 0.144 0.000 1.334 143 H CB 0.179 29.994 29.762 0.088 0.000 1.404 143 H HN 0.105 nan 8.280 nan 0.000 0.544 144 K N 0.636 120.912 120.400 -0.206 0.000 2.417 144 K HA 0.039 4.358 4.320 -0.002 0.000 0.196 144 K C -0.680 175.985 176.600 0.108 0.000 1.023 144 K CA -0.205 55.970 56.287 -0.186 0.000 1.122 144 K CB -0.187 32.184 32.500 -0.216 0.000 0.850 144 K HN 0.320 nan 8.250 nan 0.000 0.521 145 Y N 1.677 122.001 120.300 0.040 0.000 2.480 145 Y HA 0.005 4.553 4.550 -0.003 0.000 0.338 145 Y C 1.195 177.157 175.900 0.103 0.000 1.220 145 Y CA 0.200 58.333 58.100 0.056 0.000 1.430 145 Y CB 0.380 38.862 38.460 0.036 0.000 1.311 145 Y HN 0.292 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.142 119.070 0.119 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.776 29.762 0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496