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 1eex_1_M DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.607 174.600 0.012 0.000 1.055 37 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 37 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 38 A N 2.216 125.058 122.820 0.037 0.000 2.498 38 A HA 0.655 4.975 4.320 -0.000 0.000 0.239 38 A C 0.533 178.210 177.584 0.154 0.000 1.068 38 A CA -0.132 52.004 52.037 0.165 0.000 0.766 38 A CB -0.025 19.108 19.000 0.221 0.000 1.003 38 A HN 0.824 nan 8.150 nan 0.000 0.497 39 R N 1.387 122.001 120.500 0.190 0.000 2.919 39 R HA 0.436 4.776 4.340 -0.000 0.000 0.260 39 R C 0.809 177.199 176.300 0.150 0.000 1.067 39 R CA -1.013 55.171 56.100 0.139 0.000 1.003 39 R CB 1.246 31.617 30.300 0.118 0.000 1.192 39 R HN 0.385 nan 8.270 nan 0.000 0.488 40 V N 0.894 120.866 119.914 0.096 0.000 2.453 40 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 40 V C 2.198 178.371 176.094 0.131 0.000 1.068 40 V CA 2.580 64.930 62.300 0.083 0.000 1.070 40 V CB -0.600 31.237 31.823 0.024 0.000 0.664 40 V HN 0.967 nan 8.190 nan 0.000 0.461 41 S N -0.629 115.141 115.700 0.117 0.000 2.474 41 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 41 S C 1.383 176.063 174.600 0.133 0.000 0.997 41 S CA 1.312 59.577 58.200 0.108 0.000 0.949 41 S CB -0.346 62.910 63.200 0.093 0.000 0.766 41 S HN 0.629 nan 8.310 nan 0.000 0.517 42 D N -0.245 120.275 120.400 0.200 0.000 2.340 42 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 42 D C -0.162 176.252 176.300 0.191 0.000 1.039 42 D CA 0.188 54.334 54.000 0.244 0.000 0.866 42 D CB 0.027 41.033 40.800 0.343 0.000 0.913 42 D HN 0.594 nan 8.370 nan 0.000 0.523 43 Y N 1.273 121.600 120.300 0.045 0.000 2.387 43 Y HA 0.380 4.930 4.550 -0.000 0.000 0.330 43 Y C -2.400 173.486 175.900 -0.023 0.000 1.133 43 Y CA -2.404 55.709 58.100 0.022 0.000 1.152 43 Y CB 1.499 39.988 38.460 0.048 0.000 1.215 43 Y HN -0.238 nan 8.280 nan 0.000 0.466 44 P HA 0.040 nan 4.420 nan 0.000 0.275 44 P C 0.169 177.234 177.300 -0.391 0.000 1.227 44 P CA -0.221 62.339 63.100 -0.900 0.000 0.781 44 P CB 0.964 32.228 31.700 -0.727 0.000 0.906 45 L N 3.090 124.155 121.223 -0.263 0.000 2.042 45 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 45 L C 2.362 179.133 176.870 -0.165 0.000 1.076 45 L CA 2.258 57.027 54.840 -0.118 0.000 0.749 45 L CB -1.902 40.167 42.059 0.018 0.000 0.893 45 L HN 0.466 nan 8.230 nan 0.000 0.432 46 A N -0.950 121.767 122.820 -0.172 0.000 1.986 46 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 46 A C 2.115 179.603 177.584 -0.159 0.000 1.171 46 A CA 2.372 54.324 52.037 -0.140 0.000 0.640 46 A CB -0.715 18.203 19.000 -0.136 0.000 0.811 46 A HN 0.622 nan 8.150 nan 0.000 0.451 47 N N -1.194 117.383 118.700 -0.205 0.000 2.349 47 N HA 0.002 4.742 4.740 -0.000 0.000 0.180 47 N C 1.627 176.982 175.510 -0.258 0.000 1.024 47 N CA 0.871 53.802 53.050 -0.198 0.000 0.869 47 N CB 0.059 38.435 38.487 -0.186 0.000 1.022 47 N HN 0.248 nan 8.380 nan 0.000 0.433 48 K N -0.226 119.957 120.400 -0.362 0.000 2.242 48 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 48 K C -0.009 176.021 176.600 -0.950 0.000 1.050 48 K CA 0.902 56.820 56.287 -0.614 0.000 0.981 48 K CB 0.363 32.457 32.500 -0.676 0.000 0.795 48 K HN 0.338 nan 8.250 nan 0.000 0.477 49 H N 0.118 118.909 119.070 -0.464 0.000 2.823 49 H HA 0.159 4.715 4.556 -0.000 0.000 0.222 49 H C -2.082 173.021 175.328 -0.376 0.000 1.414 49 H CA -1.370 54.255 56.048 -0.705 0.000 1.289 49 H CB 1.078 29.824 29.762 -1.694 0.000 1.970 49 H HN -0.035 nan 8.280 nan 0.000 0.517 50 P HA -0.151 nan 4.420 nan 0.000 0.220 50 P C 1.388 178.721 177.300 0.054 0.000 1.148 50 P CA 1.138 64.220 63.100 -0.031 0.000 0.803 50 P CB 0.441 32.115 31.700 -0.044 0.000 0.782 51 E N -1.172 119.071 120.200 0.072 0.000 2.427 51 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 51 E C 1.235 178.011 176.600 0.294 0.000 1.028 51 E CA 0.598 57.089 56.400 0.150 0.000 0.864 51 E CB -1.034 28.749 29.700 0.138 0.000 0.813 51 E HN 0.264 nan 8.360 nan 0.000 0.514 52 W N 1.281 122.615 121.300 0.056 0.000 2.800 52 W HA 0.092 4.752 4.660 -0.000 0.000 0.249 52 W C 1.373 177.904 176.519 0.020 0.000 1.294 52 W CA -0.028 57.333 57.345 0.027 0.000 1.402 52 W CB -0.155 29.314 29.460 0.014 0.000 1.126 52 W HN -0.075 nan 8.180 nan 0.000 0.652 53 V N 0.795 120.850 119.914 0.234 0.000 3.342 53 V HA 0.024 4.144 4.120 -0.000 0.000 0.322 53 V C 0.991 177.154 176.094 0.115 0.000 1.370 53 V CA -0.437 61.947 62.300 0.139 0.000 1.170 53 V CB -1.021 30.855 31.823 0.088 0.000 1.101 53 V HN -0.069 nan 8.190 nan 0.000 0.442 54 K N 2.440 122.914 120.400 0.125 0.000 2.484 54 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 54 K C 0.473 177.128 176.600 0.092 0.000 1.013 54 K CA 0.046 56.397 56.287 0.108 0.000 1.029 54 K CB 0.524 33.078 32.500 0.090 0.000 0.902 54 K HN 0.442 nan 8.250 nan 0.000 0.481 55 T N 2.250 116.872 114.554 0.114 0.000 2.791 55 T HA 0.049 4.399 4.350 -0.000 0.000 0.323 55 T C 1.544 176.284 174.700 0.067 0.000 1.082 55 T CA -0.105 62.056 62.100 0.102 0.000 1.084 55 T CB 0.732 69.700 68.868 0.167 0.000 0.992 55 T HN 0.647 nan 8.240 nan 0.000 0.547 56 A N 0.387 123.238 122.820 0.052 0.000 2.067 56 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 56 A C 2.457 180.061 177.584 0.033 0.000 1.158 56 A CA 1.775 53.833 52.037 0.034 0.000 0.661 56 A CB -1.349 17.668 19.000 0.027 0.000 0.801 56 A HN 0.887 nan 8.150 nan 0.000 0.452 57 T N -0.388 114.193 114.554 0.044 0.000 2.977 57 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 57 T C 0.551 175.266 174.700 0.026 0.000 1.105 57 T CA 1.380 63.503 62.100 0.038 0.000 1.116 57 T CB -0.445 68.457 68.868 0.055 0.000 0.878 57 T HN 0.682 nan 8.240 nan 0.000 0.509 58 N N 0.180 118.901 118.700 0.035 0.000 2.948 58 N HA -0.135 4.605 4.740 -0.000 0.000 0.239 58 N C -0.262 175.263 175.510 0.025 0.000 0.954 58 N CA 1.169 54.236 53.050 0.029 0.000 0.941 58 N CB -1.172 37.324 38.487 0.016 0.000 1.101 58 N HN 0.661 nan 8.380 nan 0.000 0.579 59 K N 0.470 120.884 120.400 0.023 0.000 2.185 59 K HA 0.522 4.842 4.320 -0.000 0.000 0.269 59 K C 0.548 177.176 176.600 0.046 0.000 0.987 59 K CA -0.298 55.984 56.287 -0.009 0.000 0.865 59 K CB 1.479 33.920 32.500 -0.098 0.000 1.090 59 K HN 0.113 nan 8.250 nan 0.000 0.450 60 T N 0.422 115.003 114.554 0.046 0.000 2.652 60 T HA 0.053 4.403 4.350 -0.000 0.000 0.319 60 T C 1.647 176.467 174.700 0.200 0.000 1.029 60 T CA -0.566 61.595 62.100 0.103 0.000 0.990 60 T CB 0.243 69.151 68.868 0.066 0.000 1.098 60 T HN 0.619 nan 8.240 nan 0.000 0.520 61 L N 0.042 121.380 121.223 0.193 0.000 2.046 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 61 L C 2.563 179.566 176.870 0.221 0.000 1.077 61 L CA 1.592 56.577 54.840 0.241 0.000 0.747 61 L CB -0.708 41.413 42.059 0.104 0.000 0.896 61 L HN 0.667 nan 8.230 nan 0.000 0.432 62 D N -0.070 120.393 120.400 0.105 0.000 2.263 62 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 62 D C 1.604 177.919 176.300 0.024 0.000 0.971 62 D CA 0.915 54.949 54.000 0.057 0.000 0.867 62 D CB -0.175 40.640 40.800 0.024 0.000 0.929 62 D HN 0.285 nan 8.370 nan 0.000 0.492 63 D N -0.539 119.841 120.400 -0.033 0.000 2.348 63 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 63 D C 0.150 176.276 176.300 -0.290 0.000 0.970 63 D CA 0.232 54.116 54.000 -0.193 0.000 0.889 63 D CB -0.157 40.441 40.800 -0.337 0.000 0.912 63 D HN 0.244 nan 8.370 nan 0.000 0.524 64 F N 1.487 121.434 119.950 -0.006 0.000 2.567 64 F HA 0.131 4.658 4.527 0.000 0.000 0.352 64 F C 0.985 176.780 175.800 -0.008 0.000 1.229 64 F CA -0.301 57.695 58.000 -0.007 0.000 1.228 64 F CB 0.089 39.084 39.000 -0.008 0.000 1.568 64 F HN -0.303 nan 8.300 nan 0.000 0.634 65 T N -0.639 113.949 114.554 0.056 0.000 2.912 65 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 65 T C 1.117 175.839 174.700 0.037 0.000 1.030 65 T CA -0.914 61.210 62.100 0.040 0.000 1.020 65 T CB 1.795 70.663 68.868 0.001 0.000 1.056 65 T HN 0.397 nan 8.240 nan 0.000 0.480 66 L N 1.030 122.273 121.223 0.033 0.000 2.013 66 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 66 L C 2.854 179.731 176.870 0.013 0.000 1.073 66 L CA 2.818 57.673 54.840 0.025 0.000 0.753 66 L CB -0.529 41.540 42.059 0.018 0.000 0.890 66 L HN 1.040 nan 8.230 nan 0.000 0.432 67 E N -0.679 119.524 120.200 0.004 0.000 2.077 67 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 67 E C 1.783 178.376 176.600 -0.012 0.000 0.989 67 E CA 1.725 58.122 56.400 -0.005 0.000 0.800 67 E CB -0.333 29.362 29.700 -0.009 0.000 0.746 67 E HN 0.371 nan 8.360 nan 0.000 0.452 68 N N 0.332 119.019 118.700 -0.022 0.000 2.244 68 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 68 N C 1.782 177.276 175.510 -0.027 0.000 1.016 68 N CA 0.960 53.984 53.050 -0.044 0.000 0.866 68 N CB -0.156 38.277 38.487 -0.090 0.000 0.980 68 N HN 0.122 nan 8.380 nan 0.000 0.430 69 V N 0.739 120.653 119.914 0.000 0.000 2.358 69 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 69 V C 2.002 178.103 176.094 0.012 0.000 1.047 69 V CA 1.046 63.359 62.300 0.022 0.000 1.035 69 V CB -0.213 31.639 31.823 0.049 0.000 0.658 69 V HN 0.099 nan 8.190 nan 0.000 0.452 70 L N 0.830 122.057 121.223 0.007 0.000 1.970 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 70 L C 2.730 179.599 176.870 -0.001 0.000 1.071 70 L CA 2.646 57.489 54.840 0.004 0.000 0.751 70 L CB -1.481 40.580 42.059 0.002 0.000 0.889 70 L HN 0.575 nan 8.230 nan 0.000 0.432 71 S N -0.946 114.750 115.700 -0.007 0.000 2.595 71 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 71 S C 0.794 175.387 174.600 -0.012 0.000 0.974 71 S CA 0.490 58.683 58.200 -0.011 0.000 0.942 71 S CB -0.718 62.472 63.200 -0.016 0.000 0.766 71 S HN 0.557 nan 8.310 nan 0.000 0.536 72 N N 0.777 119.472 118.700 -0.009 0.000 2.741 72 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 72 N C 0.511 176.008 175.510 -0.022 0.000 1.112 72 N CA 1.330 54.375 53.050 -0.008 0.000 0.750 72 N CB -1.545 36.940 38.487 -0.003 0.000 1.119 72 N HN 0.745 nan 8.380 nan 0.000 0.561 73 K N 0.490 120.868 120.400 -0.037 0.000 2.217 73 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 73 K C 0.693 177.241 176.600 -0.086 0.000 1.051 73 K CA 1.165 57.416 56.287 -0.060 0.000 0.952 73 K CB 0.368 32.825 32.500 -0.071 0.000 0.736 73 K HN 0.215 nan 8.250 nan 0.000 0.453 74 V N -0.304 119.562 119.914 -0.079 0.000 2.656 74 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 74 V C -0.708 175.402 176.094 0.027 0.000 1.051 74 V CA -0.304 61.949 62.300 -0.079 0.000 0.893 74 V CB 1.649 33.336 31.823 -0.226 0.000 0.999 74 V HN 0.268 nan 8.190 nan 0.000 0.426 75 T N 1.687 116.282 114.554 0.069 0.000 2.864 75 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 75 T C 1.209 175.968 174.700 0.099 0.000 1.082 75 T CA -0.124 62.019 62.100 0.071 0.000 1.009 75 T CB 1.496 70.388 68.868 0.040 0.000 1.234 75 T HN 1.674 nan 8.240 nan 0.000 0.526 76 A N 0.756 123.615 122.820 0.065 0.000 1.927 76 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 76 A C 2.327 179.942 177.584 0.052 0.000 1.185 76 A CA 2.340 54.408 52.037 0.052 0.000 0.639 76 A CB -1.162 17.857 19.000 0.030 0.000 0.820 76 A HN 0.933 nan 8.150 nan 0.000 0.451 77 Q N -0.342 119.491 119.800 0.056 0.000 2.172 77 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 77 Q C 1.088 177.138 176.000 0.083 0.000 0.964 77 Q CA 1.826 57.659 55.803 0.051 0.000 0.855 77 Q CB -0.685 28.080 28.738 0.044 0.000 0.918 77 Q HN 0.598 nan 8.270 nan 0.000 0.444 78 D N 1.638 122.127 120.400 0.149 0.000 2.149 78 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 78 D C 1.374 177.857 176.300 0.304 0.000 1.001 78 D CA 1.712 55.890 54.000 0.297 0.000 0.849 78 D CB -0.170 40.867 40.800 0.395 0.000 0.939 78 D HN 0.531 nan 8.370 nan 0.000 0.449 79 M N 0.456 120.108 119.600 0.088 0.000 3.561 79 M HA 0.285 4.765 4.480 -0.000 0.000 0.230 79 M C -0.730 175.511 176.300 -0.098 0.000 1.387 79 M CA 0.027 55.208 55.300 -0.199 0.000 1.570 79 M CB 0.381 32.814 32.600 -0.278 0.000 1.057 79 M HN -0.389 nan 8.290 nan 0.000 0.607 80 R N 2.277 122.746 120.500 -0.052 0.000 2.393 80 R HA 0.521 4.861 4.340 -0.000 0.000 0.315 80 R C -0.568 175.701 176.300 -0.053 0.000 0.952 80 R CA -0.817 55.257 56.100 -0.043 0.000 0.842 80 R CB 2.080 32.373 30.300 -0.011 0.000 1.163 80 R HN 0.796 nan 8.270 nan 0.000 0.450 81 I N 2.079 122.606 120.570 -0.071 0.000 2.892 81 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 81 I C 0.621 176.711 176.117 -0.044 0.000 1.205 81 I CA 0.595 61.854 61.300 -0.069 0.000 1.409 81 I CB 0.821 38.768 38.000 -0.089 0.000 1.367 81 I HN 0.672 nan 8.210 nan 0.000 0.597 82 T N 3.826 118.361 114.554 -0.032 0.000 2.927 82 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 82 T C -1.771 172.914 174.700 -0.026 0.000 0.998 82 T CA -1.590 60.499 62.100 -0.018 0.000 1.019 82 T CB 1.423 70.290 68.868 -0.000 0.000 1.061 82 T HN 0.465 nan 8.240 nan 0.000 0.518 83 P HA -0.089 nan 4.420 nan 0.000 0.219 83 P C 1.268 178.557 177.300 -0.017 0.000 1.150 83 P CA 1.033 64.122 63.100 -0.018 0.000 0.814 83 P CB 0.228 31.923 31.700 -0.008 0.000 0.787 84 E N 0.542 120.733 120.200 -0.015 0.000 2.058 84 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 84 E C 1.945 178.537 176.600 -0.013 0.000 0.997 84 E CA 2.164 58.553 56.400 -0.019 0.000 0.801 84 E CB -1.419 28.270 29.700 -0.018 0.000 0.746 84 E HN 0.064 nan 8.360 nan 0.000 0.450 85 T N 0.688 115.237 114.554 -0.009 0.000 2.746 85 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 85 T C 1.817 176.497 174.700 -0.033 0.000 1.039 85 T CA 1.314 63.411 62.100 -0.004 0.000 1.142 85 T CB -0.275 68.583 68.868 -0.016 0.000 0.866 85 T HN 0.118 nan 8.240 nan 0.000 0.444 86 L N 0.175 121.359 121.223 -0.065 0.000 2.141 86 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 86 L C 2.800 179.659 176.870 -0.019 0.000 1.094 86 L CA 1.219 55.994 54.840 -0.108 0.000 0.763 86 L CB -0.302 41.696 42.059 -0.101 0.000 0.908 86 L HN 0.128 nan 8.230 nan 0.000 0.437 87 R N -1.028 119.475 120.500 0.005 0.000 2.115 87 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 87 R C 2.101 178.426 176.300 0.042 0.000 1.100 87 R CA 0.620 56.738 56.100 0.030 0.000 0.980 87 R CB -0.171 30.132 30.300 0.005 0.000 0.875 87 R HN 0.139 nan 8.270 nan 0.000 0.445 88 L N 1.167 122.410 121.223 0.034 0.000 1.989 88 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 88 L C 2.311 179.257 176.870 0.127 0.000 1.071 88 L CA 1.835 56.720 54.840 0.074 0.000 0.749 88 L CB -0.801 41.323 42.059 0.108 0.000 0.890 88 L HN 0.162 nan 8.230 nan 0.000 0.431 89 Q N -1.096 118.766 119.800 0.103 0.000 2.170 89 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 89 Q C 2.272 178.459 176.000 0.312 0.000 0.976 89 Q CA 1.445 57.336 55.803 0.147 0.000 0.858 89 Q CB -0.480 28.207 28.738 -0.085 0.000 0.907 89 Q HN 0.564 nan 8.270 nan 0.000 0.433 90 A N 0.500 123.501 122.820 0.302 0.000 1.933 90 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 90 A C 2.356 180.033 177.584 0.155 0.000 1.175 90 A CA 1.861 54.083 52.037 0.308 0.000 0.628 90 A CB -0.563 18.562 19.000 0.209 0.000 0.814 90 A HN 0.351 nan 8.150 nan 0.000 0.444 91 S N -0.587 115.186 115.700 0.121 0.000 2.387 91 S HA -0.059 4.411 4.470 -0.000 0.000 0.226 91 S C 1.870 176.522 174.600 0.086 0.000 1.026 91 S CA 1.188 59.436 58.200 0.080 0.000 0.972 91 S CB -0.501 62.737 63.200 0.063 0.000 0.814 91 S HN 0.485 nan 8.310 nan 0.000 0.477 92 I N 1.611 122.255 120.570 0.123 0.000 2.252 92 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 92 I C 2.837 178.980 176.117 0.043 0.000 1.102 92 I CA 0.953 62.313 61.300 0.099 0.000 1.385 92 I CB -0.561 37.526 38.000 0.145 0.000 1.064 92 I HN 0.367 nan 8.210 nan 0.000 0.414 93 A N 0.919 123.783 122.820 0.073 0.000 1.865 93 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 93 A C 2.284 179.851 177.584 -0.028 0.000 1.191 93 A CA 2.239 54.276 52.037 -0.000 0.000 0.623 93 A CB -0.579 18.396 19.000 -0.042 0.000 0.826 93 A HN 0.234 nan 8.150 nan 0.000 0.444 94 K N -0.090 120.306 120.400 -0.007 0.000 2.044 94 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 94 K C 1.717 178.312 176.600 -0.008 0.000 1.049 94 K CA 2.026 58.306 56.287 -0.012 0.000 0.927 94 K CB -0.500 32.002 32.500 0.003 0.000 0.713 94 K HN 0.471 nan 8.250 nan 0.000 0.443 95 D N -0.759 119.645 120.400 0.007 0.000 2.178 95 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 95 D C 1.230 177.524 176.300 -0.008 0.000 0.980 95 D CA 1.303 55.308 54.000 0.009 0.000 0.842 95 D CB -0.128 40.690 40.800 0.029 0.000 0.948 95 D HN 0.316 nan 8.370 nan 0.000 0.472 96 A N -0.998 121.806 122.820 -0.026 0.000 2.235 96 A HA 0.399 4.719 4.320 -0.000 0.000 0.208 96 A C 1.781 179.340 177.584 -0.042 0.000 1.172 96 A CA 1.079 53.088 52.037 -0.046 0.000 0.786 96 A CB -0.563 18.389 19.000 -0.081 0.000 0.804 96 A HN 0.438 nan 8.150 nan 0.000 0.479 97 G N -0.911 107.868 108.800 -0.034 0.000 2.141 97 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 97 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 97 G C 0.205 175.077 174.900 -0.045 0.000 0.982 97 G CA 0.162 45.242 45.100 -0.033 0.000 0.662 97 G HN 0.556 nan 8.290 nan 0.000 0.527 98 R N 0.403 120.867 120.500 -0.061 0.000 2.505 98 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 98 R C 0.083 176.323 176.300 -0.100 0.000 1.324 98 R CA -0.644 55.405 56.100 -0.085 0.000 1.432 98 R CB 0.573 30.807 30.300 -0.110 0.000 1.107 98 R HN 0.050 nan 8.270 nan 0.000 0.587 99 D N 1.208 121.563 120.400 -0.075 0.000 2.149 99 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 99 D C 1.651 177.896 176.300 -0.091 0.000 0.972 99 D CA 1.029 54.987 54.000 -0.069 0.000 0.835 99 D CB 0.411 41.185 40.800 -0.043 0.000 0.966 99 D HN 0.156 nan 8.370 nan 0.000 0.476 100 R N 0.296 120.738 120.500 -0.096 0.000 2.090 100 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 100 R C 2.203 178.391 176.300 -0.188 0.000 1.110 100 R CA 0.192 56.228 56.100 -0.107 0.000 0.973 100 R CB -1.075 29.178 30.300 -0.078 0.000 0.869 100 R HN 0.233 nan 8.270 nan 0.000 0.440 101 L N 0.994 122.066 121.223 -0.251 0.000 2.046 101 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 101 L C 2.130 178.605 176.870 -0.659 0.000 1.077 101 L CA 2.028 56.580 54.840 -0.480 0.000 0.747 101 L CB -0.816 40.965 42.059 -0.463 0.000 0.896 101 L HN 0.161 nan 8.230 nan 0.000 0.432 102 A N -0.547 122.055 122.820 -0.363 0.000 1.908 102 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 102 A C 2.433 179.946 177.584 -0.119 0.000 1.181 102 A CA 2.270 54.190 52.037 -0.194 0.000 0.627 102 A CB -0.747 18.209 19.000 -0.074 0.000 0.818 102 A HN 0.639 nan 8.150 nan 0.000 0.445 103 M N -0.210 119.314 119.600 -0.127 0.000 2.132 103 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 103 M C 2.011 178.260 176.300 -0.086 0.000 1.065 103 M CA 2.473 57.726 55.300 -0.078 0.000 1.122 103 M CB -0.408 32.150 32.600 -0.070 0.000 1.365 103 M HN 0.499 nan 8.290 nan 0.000 0.411 104 N N 0.704 119.316 118.700 -0.147 0.000 2.043 104 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 104 N C 1.500 177.051 175.510 0.067 0.000 1.037 104 N CA 2.229 55.215 53.050 -0.106 0.000 0.851 104 N CB -0.795 37.591 38.487 -0.169 0.000 1.027 104 N HN 0.579 nan 8.380 nan 0.000 0.422 105 F N 0.473 120.392 119.950 -0.051 0.000 2.202 105 F HA -0.110 4.417 4.527 0.000 0.000 0.301 105 F C 2.336 178.111 175.800 -0.041 0.000 1.082 105 F CA 0.497 58.474 58.000 -0.039 0.000 1.313 105 F CB 0.012 39.000 39.000 -0.019 0.000 1.024 105 F HN 0.152 nan 8.300 nan 0.000 0.495 106 E N 0.602 120.881 120.200 0.132 0.000 2.072 106 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 106 E C 2.153 178.764 176.600 0.018 0.000 0.985 106 E CA 0.785 57.220 56.400 0.057 0.000 0.801 106 E CB -0.376 29.340 29.700 0.027 0.000 0.750 106 E HN 0.481 nan 8.360 nan 0.000 0.452 107 R N 0.692 121.182 120.500 -0.017 0.000 2.091 107 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 107 R C 2.392 178.669 176.300 -0.039 0.000 1.136 107 R CA 1.307 57.370 56.100 -0.062 0.000 0.959 107 R CB -0.398 29.807 30.300 -0.159 0.000 0.856 107 R HN 0.103 nan 8.270 nan 0.000 0.437 108 A N 1.428 124.248 122.820 -0.001 0.000 1.877 108 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 108 A C 2.435 180.008 177.584 -0.018 0.000 1.186 108 A CA 1.682 53.717 52.037 -0.004 0.000 0.620 108 A CB -0.760 18.262 19.000 0.037 0.000 0.822 108 A HN 0.396 nan 8.150 nan 0.000 0.443 109 A N -0.207 122.612 122.820 -0.002 0.000 1.948 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 109 A C 1.926 179.503 177.584 -0.013 0.000 1.177 109 A CA 1.879 53.909 52.037 -0.011 0.000 0.636 109 A CB -0.599 18.403 19.000 0.003 0.000 0.815 109 A HN 0.676 nan 8.150 nan 0.000 0.449 110 E N -0.358 119.836 120.200 -0.011 0.000 2.047 110 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 110 E C 1.832 178.411 176.600 -0.035 0.000 0.987 110 E CA 1.088 57.484 56.400 -0.008 0.000 0.799 110 E CB -0.280 29.419 29.700 -0.002 0.000 0.752 110 E HN 0.635 nan 8.360 nan 0.000 0.449 111 L N 1.284 122.473 121.223 -0.056 0.000 2.362 111 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 111 L C 2.646 179.457 176.870 -0.099 0.000 1.134 111 L CA 1.134 55.917 54.840 -0.094 0.000 0.807 111 L CB -0.747 41.263 42.059 -0.082 0.000 0.927 111 L HN 0.309 nan 8.230 nan 0.000 0.447 112 T N -3.004 111.510 114.554 -0.066 0.000 2.897 112 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 112 T C 1.802 176.465 174.700 -0.061 0.000 1.084 112 T CA 0.994 63.059 62.100 -0.058 0.000 1.123 112 T CB -0.192 68.654 68.868 -0.037 0.000 0.865 112 T HN 0.342 nan 8.240 nan 0.000 0.496 113 A N 0.871 123.651 122.820 -0.067 0.000 2.067 113 A HA 0.423 4.743 4.320 -0.000 0.000 0.217 113 A C 1.145 178.610 177.584 -0.199 0.000 1.156 113 A CA 0.060 52.077 52.037 -0.034 0.000 0.683 113 A CB -0.259 18.792 19.000 0.084 0.000 0.808 113 A HN 0.450 nan 8.150 nan 0.000 0.455 114 V N 2.229 121.888 119.914 -0.426 0.000 2.461 114 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 114 V C -2.283 173.649 176.094 -0.269 0.000 1.047 114 V CA -1.691 60.209 62.300 -0.668 0.000 0.955 114 V CB 0.764 32.223 31.823 -0.606 0.000 0.988 114 V HN 0.212 nan 8.190 nan 0.000 0.471 115 P HA 0.100 nan 4.420 nan 0.000 0.267 115 P C 0.386 177.659 177.300 -0.046 0.000 1.200 115 P CA -0.132 62.940 63.100 -0.047 0.000 0.772 115 P CB 0.615 32.326 31.700 0.019 0.000 0.855 116 D N 1.237 121.622 120.400 -0.025 0.000 2.133 116 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 116 D C 1.358 177.657 176.300 -0.002 0.000 1.001 116 D CA 1.679 55.669 54.000 -0.018 0.000 0.844 116 D CB -0.450 40.344 40.800 -0.009 0.000 0.944 116 D HN 0.561 nan 8.370 nan 0.000 0.447 117 D N 0.071 120.477 120.400 0.010 0.000 2.224 117 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 117 D C 2.012 178.330 176.300 0.029 0.000 0.965 117 D CA 0.594 54.608 54.000 0.024 0.000 0.852 117 D CB -0.317 40.499 40.800 0.028 0.000 0.947 117 D HN 0.032 nan 8.370 nan 0.000 0.494 118 R N 0.655 121.167 120.500 0.019 0.000 2.090 118 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 118 R C 2.264 178.570 176.300 0.011 0.000 1.110 118 R CA 0.504 56.618 56.100 0.023 0.000 0.973 118 R CB -0.784 29.526 30.300 0.018 0.000 0.869 118 R HN 0.114 nan 8.270 nan 0.000 0.440 119 I N 0.758 121.319 120.570 -0.015 0.000 2.194 119 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 119 I C 2.098 178.256 176.117 0.069 0.000 1.093 119 I CA 1.425 62.726 61.300 0.001 0.000 1.355 119 I CB -0.908 37.077 38.000 -0.025 0.000 1.046 119 I HN 0.225 nan 8.210 nan 0.000 0.413 120 L N -0.038 121.228 121.223 0.072 0.000 2.141 120 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 120 L C 2.448 179.400 176.870 0.137 0.000 1.094 120 L CA 1.038 55.957 54.840 0.131 0.000 0.763 120 L CB -0.433 41.682 42.059 0.094 0.000 0.908 120 L HN 0.250 nan 8.230 nan 0.000 0.437 121 E N 0.255 120.505 120.200 0.084 0.000 2.051 121 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 121 E C 2.278 178.916 176.600 0.063 0.000 0.991 121 E CA 1.238 57.677 56.400 0.064 0.000 0.799 121 E CB -0.019 29.712 29.700 0.053 0.000 0.748 121 E HN 0.468 nan 8.360 nan 0.000 0.449 122 I N 0.151 120.769 120.570 0.080 0.000 2.353 122 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 122 I C 2.350 178.533 176.117 0.110 0.000 1.119 122 I CA 0.851 62.200 61.300 0.081 0.000 1.417 122 I CB -0.277 37.771 38.000 0.080 0.000 1.078 122 I HN 0.197 nan 8.210 nan 0.000 0.421 123 Y N 2.210 122.534 120.300 0.040 0.000 2.128 123 Y HA -0.376 4.174 4.550 -0.000 0.000 0.284 123 Y C 2.371 178.303 175.900 0.054 0.000 1.154 123 Y CA 2.342 60.472 58.100 0.050 0.000 1.149 123 Y CB -0.337 38.145 38.460 0.036 0.000 0.976 123 Y HN 0.215 nan 8.280 nan 0.000 0.505 124 N N 0.505 119.073 118.700 -0.220 0.000 2.244 124 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 124 N C 1.813 177.210 175.510 -0.189 0.000 1.016 124 N CA 1.381 54.239 53.050 -0.320 0.000 0.866 124 N CB -0.461 37.967 38.487 -0.099 0.000 0.980 124 N HN 0.455 nan 8.380 nan 0.000 0.430 125 A N 0.271 123.046 122.820 -0.075 0.000 2.019 125 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 125 A C 2.029 179.614 177.584 0.002 0.000 1.164 125 A CA 0.853 52.878 52.037 -0.021 0.000 0.644 125 A CB -0.609 18.396 19.000 0.009 0.000 0.805 125 A HN 0.412 nan 8.150 nan 0.000 0.449 126 L N -0.594 120.620 121.223 -0.015 0.000 2.554 126 L HA 0.032 4.372 4.340 -0.000 0.000 0.226 126 L C 0.998 177.915 176.870 0.079 0.000 1.137 126 L CA -0.164 54.730 54.840 0.091 0.000 0.863 126 L CB -0.186 41.936 42.059 0.105 0.000 0.985 126 L HN 0.272 nan 8.230 nan 0.000 0.451 127 R N 0.734 121.159 120.500 -0.124 0.000 2.679 127 R HA 0.206 4.546 4.340 -0.000 0.000 0.269 127 R C -2.188 174.000 176.300 -0.187 0.000 1.076 127 R CA -1.829 54.161 56.100 -0.184 0.000 1.160 127 R CB -0.427 29.719 30.300 -0.256 0.000 1.054 127 R HN -0.172 nan 8.270 nan 0.000 0.507 128 P HA -0.063 nan 4.420 nan 0.000 0.266 128 P C -0.889 176.189 177.300 -0.369 0.000 1.195 128 P CA 0.303 63.046 63.100 -0.595 0.000 0.768 128 P CB 0.101 31.339 31.700 -0.770 0.000 0.838 129 Y N 0.087 120.337 120.300 -0.083 0.000 4.079 129 Y HA -0.249 4.301 4.550 -0.000 0.000 0.223 129 Y C 1.422 177.311 175.900 -0.018 0.000 1.155 129 Y CA 0.414 58.489 58.100 -0.041 0.000 1.805 129 Y CB -2.193 36.241 38.460 -0.044 0.000 1.571 129 Y HN 0.440 nan 8.280 nan 0.000 0.654 130 R N -0.595 119.949 120.500 0.072 0.000 2.189 130 R HA 0.299 4.639 4.340 -0.000 0.000 0.203 130 R C 0.569 176.905 176.300 0.059 0.000 1.012 130 R CA 0.773 56.905 56.100 0.053 0.000 1.015 130 R CB 0.414 30.718 30.300 0.007 0.000 0.938 130 R HN 0.239 nan 8.270 nan 0.000 0.472 131 S N 0.031 115.777 115.700 0.077 0.000 2.599 131 S HA 0.379 4.849 4.470 -0.000 0.000 0.294 131 S C -0.111 174.533 174.600 0.074 0.000 1.094 131 S CA -0.755 57.484 58.200 0.066 0.000 0.931 131 S CB 2.559 65.793 63.200 0.058 0.000 1.093 131 S HN 0.282 nan 8.310 nan 0.000 0.488 132 T N -1.121 113.463 114.554 0.051 0.000 2.847 132 T HA 0.390 4.740 4.350 -0.000 0.000 0.279 132 T C 1.087 175.807 174.700 0.034 0.000 0.984 132 T CA -0.654 61.473 62.100 0.046 0.000 0.988 132 T CB 0.747 69.634 68.868 0.031 0.000 1.040 132 T HN 0.619 nan 8.240 nan 0.000 0.528 133 K N 0.451 120.869 120.400 0.029 0.000 2.063 133 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 133 K C 2.079 178.677 176.600 -0.005 0.000 1.048 133 K CA 1.762 58.053 56.287 0.007 0.000 0.928 133 K CB -0.158 32.347 32.500 0.008 0.000 0.713 133 K HN 0.768 nan 8.250 nan 0.000 0.442 134 E N 0.814 121.016 120.200 0.004 0.000 2.110 134 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 134 E C 1.768 178.369 176.600 0.002 0.000 0.988 134 E CA 1.336 57.737 56.400 0.002 0.000 0.804 134 E CB -0.353 29.351 29.700 0.006 0.000 0.745 134 E HN 0.516 nan 8.360 nan 0.000 0.458 135 E N 0.817 121.022 120.200 0.007 0.000 2.110 135 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 135 E C 2.337 178.938 176.600 0.002 0.000 0.988 135 E CA 0.663 57.069 56.400 0.010 0.000 0.804 135 E CB -0.084 29.626 29.700 0.017 0.000 0.745 135 E HN 0.214 nan 8.360 nan 0.000 0.458 136 L N 0.487 121.702 121.223 -0.013 0.000 2.056 136 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 136 L C 2.362 179.213 176.870 -0.031 0.000 1.078 136 L CA 0.756 55.573 54.840 -0.038 0.000 0.749 136 L CB -0.315 41.686 42.059 -0.096 0.000 0.901 136 L HN 0.196 nan 8.230 nan 0.000 0.433 137 L N -0.373 120.834 121.223 -0.027 0.000 2.131 137 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 137 L C 2.854 179.723 176.870 -0.002 0.000 1.092 137 L CA 0.959 55.788 54.840 -0.018 0.000 0.759 137 L CB -0.744 41.305 42.059 -0.017 0.000 0.903 137 L HN 0.247 nan 8.230 nan 0.000 0.435 138 A N 0.456 123.278 122.820 0.003 0.000 1.898 138 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 138 A C 2.210 179.808 177.584 0.023 0.000 1.181 138 A CA 1.322 53.366 52.037 0.012 0.000 0.620 138 A CB -0.535 18.473 19.000 0.013 0.000 0.819 138 A HN 0.314 nan 8.150 nan 0.000 0.442 139 I N -0.254 120.331 120.570 0.024 0.000 2.226 139 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 139 I C 2.963 179.111 176.117 0.052 0.000 1.100 139 I CA 1.129 62.455 61.300 0.043 0.000 1.374 139 I CB -0.243 37.779 38.000 0.037 0.000 1.057 139 I HN 0.370 nan 8.210 nan 0.000 0.413 140 A N 0.341 123.181 122.820 0.033 0.000 1.898 140 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 140 A C 1.954 179.564 177.584 0.043 0.000 1.181 140 A CA 1.928 53.989 52.037 0.040 0.000 0.620 140 A CB -0.596 18.415 19.000 0.018 0.000 0.819 140 A HN 0.344 nan 8.150 nan 0.000 0.442 141 D N -0.038 120.378 120.400 0.028 0.000 2.116 141 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 141 D C 1.570 177.886 176.300 0.027 0.000 0.998 141 D CA 1.789 55.802 54.000 0.022 0.000 0.836 141 D CB -0.528 40.279 40.800 0.011 0.000 0.951 141 D HN 0.542 nan 8.370 nan 0.000 0.449 142 D N 0.088 120.512 120.400 0.039 0.000 2.104 142 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 142 D C 2.287 178.647 176.300 0.101 0.000 0.994 142 D CA 0.686 54.714 54.000 0.047 0.000 0.830 142 D CB -0.199 40.647 40.800 0.077 0.000 0.959 142 D HN 0.105 nan 8.370 nan 0.000 0.452 143 L N 0.081 121.398 121.223 0.156 0.000 2.042 143 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 143 L C 2.546 179.513 176.870 0.161 0.000 1.076 143 L CA 1.578 56.554 54.840 0.226 0.000 0.749 143 L CB -0.458 41.687 42.059 0.144 0.000 0.893 143 L HN 0.188 nan 8.230 nan 0.000 0.432 144 E N -0.560 119.692 120.200 0.087 0.000 2.047 144 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 144 E C 2.214 178.831 176.600 0.029 0.000 0.987 144 E CA 1.451 57.885 56.400 0.056 0.000 0.799 144 E CB 0.150 29.872 29.700 0.037 0.000 0.752 144 E HN 0.286 nan 8.360 nan 0.000 0.449 145 S N -0.273 115.428 115.700 0.002 0.000 2.406 145 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 145 S C 1.879 176.426 174.600 -0.088 0.000 1.030 145 S CA 0.902 59.083 58.200 -0.033 0.000 0.958 145 S CB -0.072 63.107 63.200 -0.034 0.000 0.811 145 S HN 0.241 nan 8.310 nan 0.000 0.489 146 R N -0.266 120.132 120.500 -0.169 0.000 2.140 146 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 146 R C 0.819 176.850 176.300 -0.449 0.000 1.059 146 R CA 1.148 57.015 56.100 -0.389 0.000 1.000 146 R CB -0.067 29.843 30.300 -0.650 0.000 0.910 146 R HN 0.426 nan 8.270 nan 0.000 0.455 147 Y N 0.938 121.243 120.300 0.008 0.000 2.500 147 Y HA 0.200 4.750 4.550 0.000 0.000 0.246 147 Y C -0.010 175.894 175.900 0.006 0.000 1.146 147 Y CA -0.657 57.448 58.100 0.007 0.000 1.230 147 Y CB 0.988 39.453 38.460 0.009 0.000 1.214 147 Y HN 0.022 nan 8.280 nan 0.000 0.526 148 Q N -0.666 119.200 119.800 0.109 0.000 2.461 148 Q HA -0.240 4.100 4.340 -0.000 0.000 0.273 148 Q C 0.184 176.233 176.000 0.083 0.000 1.163 148 Q CA 0.988 56.834 55.803 0.072 0.000 0.929 148 Q CB -2.473 26.293 28.738 0.047 0.000 1.334 148 Q HN 0.514 nan 8.270 nan 0.000 0.499 149 A N 0.728 123.616 122.820 0.114 0.000 3.026 149 A HA 0.179 4.499 4.320 -0.000 0.000 0.272 149 A C 1.408 179.031 177.584 0.064 0.000 1.782 149 A CA -0.061 52.025 52.037 0.082 0.000 1.451 149 A CB 0.169 19.222 19.000 0.089 0.000 1.081 149 A HN 0.173 nan 8.150 nan 0.000 0.611 150 K N 1.370 121.799 120.400 0.049 0.000 2.002 150 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 150 K C 1.562 178.190 176.600 0.046 0.000 1.048 150 K CA 1.704 58.016 56.287 0.042 0.000 0.930 150 K CB -0.239 32.279 32.500 0.031 0.000 0.714 150 K HN 0.753 nan 8.250 nan 0.000 0.438 151 I N 0.490 121.083 120.570 0.038 0.000 2.226 151 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 151 I C 2.544 178.700 176.117 0.065 0.000 1.100 151 I CA 1.020 62.344 61.300 0.041 0.000 1.374 151 I CB -0.327 37.681 38.000 0.013 0.000 1.057 151 I HN 0.142 nan 8.210 nan 0.000 0.413 152 C N 0.684 120.012 119.300 0.046 0.000 2.440 152 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 152 C C 3.195 178.266 174.990 0.136 0.000 1.295 152 C CA 0.717 59.778 59.018 0.072 0.000 1.738 152 C CB -1.207 26.548 27.740 0.024 0.000 1.987 152 C HN 0.590 nan 8.230 nan 0.000 0.492 153 A N 0.748 123.625 122.820 0.095 0.000 1.902 153 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 153 A C 2.373 180.002 177.584 0.075 0.000 1.181 153 A CA 2.050 54.135 52.037 0.081 0.000 0.623 153 A CB -0.873 18.164 19.000 0.062 0.000 0.818 153 A HN 0.560 nan 8.150 nan 0.000 0.443 154 A N -1.350 121.520 122.820 0.083 0.000 1.933 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 154 A C 2.035 179.678 177.584 0.099 0.000 1.175 154 A CA 1.562 53.642 52.037 0.071 0.000 0.628 154 A CB -0.701 18.340 19.000 0.069 0.000 0.814 154 A HN 0.630 nan 8.150 nan 0.000 0.444 155 F N 0.638 120.578 119.950 -0.017 0.000 2.134 155 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 155 F C 2.245 178.015 175.800 -0.050 0.000 1.097 155 F CA 1.962 59.948 58.000 -0.024 0.000 1.264 155 F CB -0.191 38.803 39.000 -0.010 0.000 1.001 155 F HN 0.034 nan 8.300 nan 0.000 0.479 156 V N 0.678 120.643 119.914 0.084 0.000 2.427 156 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 156 V C 2.435 178.439 176.094 -0.151 0.000 1.051 156 V CA 2.032 64.294 62.300 -0.063 0.000 1.048 156 V CB -0.658 31.176 31.823 0.019 0.000 0.666 156 V HN 0.260 nan 8.190 nan 0.000 0.456 157 R N -0.107 120.344 120.500 -0.082 0.000 2.096 157 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 157 R C 2.368 178.588 176.300 -0.133 0.000 1.127 157 R CA 1.692 57.738 56.100 -0.090 0.000 0.968 157 R CB -0.291 29.984 30.300 -0.041 0.000 0.861 157 R HN 0.671 nan 8.270 nan 0.000 0.440 158 E N 0.927 121.036 120.200 -0.152 0.000 2.038 158 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 158 E C 1.992 178.435 176.600 -0.262 0.000 1.000 158 E CA 1.342 57.634 56.400 -0.181 0.000 0.803 158 E CB -0.093 29.493 29.700 -0.190 0.000 0.750 158 E HN 0.333 nan 8.360 nan 0.000 0.448 159 A N 1.342 123.910 122.820 -0.420 0.000 1.892 159 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 159 A C 2.453 179.634 177.584 -0.671 0.000 1.188 159 A CA 2.381 54.041 52.037 -0.627 0.000 0.631 159 A CB -1.077 17.428 19.000 -0.825 0.000 0.822 159 A HN 0.476 nan 8.150 nan 0.000 0.447 160 A N -1.019 121.531 122.820 -0.450 0.000 1.883 160 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 160 A C 2.509 180.008 177.584 -0.143 0.000 1.186 160 A CA 2.810 54.673 52.037 -0.290 0.000 0.624 160 A CB -1.409 17.486 19.000 -0.175 0.000 0.822 160 A HN 0.766 nan 8.150 nan 0.000 0.444 161 T N -1.074 113.414 114.554 -0.110 0.000 2.812 161 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 161 T C 1.812 176.506 174.700 -0.010 0.000 1.042 161 T CA 1.468 63.542 62.100 -0.045 0.000 1.140 161 T CB -0.466 68.380 68.868 -0.037 0.000 0.870 161 T HN 0.312 nan 8.240 nan 0.000 0.445 162 L N -0.687 120.527 121.223 -0.016 0.000 2.201 162 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 162 L C 2.519 179.491 176.870 0.170 0.000 1.105 162 L CA 0.921 55.794 54.840 0.056 0.000 0.775 162 L CB -0.589 41.495 42.059 0.043 0.000 0.913 162 L HN 0.257 nan 8.230 nan 0.000 0.440 163 Y N -0.555 119.708 120.300 -0.063 0.000 2.352 163 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 163 Y C 2.483 178.366 175.900 -0.028 0.000 1.136 163 Y CA 0.160 58.225 58.100 -0.057 0.000 1.227 163 Y CB -1.024 37.395 38.460 -0.068 0.000 0.991 163 Y HN -0.084 nan 8.280 nan 0.000 0.545 164 V N 0.305 120.303 119.914 0.140 0.000 2.261 164 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 164 V C 2.072 178.200 176.094 0.057 0.000 1.047 164 V CA 2.151 64.498 62.300 0.078 0.000 1.015 164 V CB -0.576 31.274 31.823 0.044 0.000 0.642 164 V HN 0.366 nan 8.190 nan 0.000 0.446 165 E N 0.101 120.329 120.200 0.048 0.000 2.077 165 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 165 E C 1.983 178.600 176.600 0.029 0.000 0.989 165 E CA 0.868 57.287 56.400 0.032 0.000 0.800 165 E CB -0.175 29.540 29.700 0.024 0.000 0.746 165 E HN 0.380 nan 8.360 nan 0.000 0.452 166 R N 0.744 121.262 120.500 0.030 0.000 2.388 166 R HA 0.134 4.474 4.340 -0.000 0.000 0.247 166 R C -0.165 176.134 176.300 -0.001 0.000 0.931 166 R CA -0.036 56.066 56.100 0.004 0.000 1.082 166 R CB -0.101 30.187 30.300 -0.020 0.000 1.135 166 R HN 0.132 nan 8.270 nan 0.000 0.525 167 K N 1.257 121.674 120.400 0.028 0.000 3.393 167 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 167 K C -0.013 176.633 176.600 0.076 0.000 1.004 167 K CA 0.512 56.837 56.287 0.064 0.000 0.764 167 K CB -0.453 32.090 32.500 0.071 0.000 1.373 167 K HN -0.018 nan 8.250 nan 0.000 0.458 168 K N 0.265 120.630 120.400 -0.060 0.000 2.537 168 K HA 0.254 4.574 4.320 -0.000 0.000 0.206 168 K C 0.536 177.040 176.600 -0.159 0.000 1.041 168 K CA 0.034 56.116 56.287 -0.341 0.000 1.090 168 K CB 0.417 32.450 32.500 -0.778 0.000 0.833 168 K HN 0.268 nan 8.250 nan 0.000 0.493 169 L N 0.551 121.842 121.223 0.112 0.000 2.472 169 L HA 0.334 4.674 4.340 -0.000 0.000 0.256 169 L C 0.682 177.685 176.870 0.222 0.000 1.111 169 L CA -0.995 53.941 54.840 0.160 0.000 0.800 169 L CB 0.358 42.499 42.059 0.138 0.000 1.286 169 L HN -0.110 nan 8.230 nan 0.000 0.479 170 K N 0.101 120.591 120.400 0.150 0.000 2.484 170 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 170 K C 0.781 177.430 176.600 0.082 0.000 1.013 170 K CA 1.207 57.566 56.287 0.120 0.000 1.029 170 K CB 0.124 32.669 32.500 0.074 0.000 0.902 170 K HN 0.736 nan 8.250 nan 0.000 0.481 171 G N 3.353 112.173 108.800 0.034 0.000 2.179 171 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 171 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 171 G C 0.324 175.193 174.900 -0.052 0.000 0.977 171 G CA 0.366 45.452 45.100 -0.023 0.000 0.641 171 G HN 0.772 nan 8.290 nan 0.000 0.533 172 D N 1.391 121.783 120.400 -0.014 0.000 2.340 172 D HA 0.128 4.768 4.640 -0.000 0.000 0.220 172 D C 1.195 177.346 176.300 -0.249 0.000 1.039 172 D CA 0.870 54.865 54.000 -0.008 0.000 0.866 172 D CB 0.137 41.061 40.800 0.207 0.000 0.913 172 D HN 0.730 nan 8.370 nan 0.000 0.523 173 D N 0.000 120.026 120.400 -0.623 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.500 54.000 -0.833 0.000 0.868 173 D CB 0.000 40.011 40.800 -1.315 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683