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 1h3m_1_B DATA FIRST_RESID 5 DATA SEQUENCE HLDVCAVVPA AGXXXXXXXE CPKQYLSIGN QTILEHSVHA LLAHPRVKRV DATA SEQUENCE VIAISPGDSR FAQLPLANHP QITVVDGGDE RADSVLTGLK AAGDAQWVLV DATA SEQUENCE HDAARPCLHQ DDLARLLALS ETSRTGGILA APVRDTMKRA EPGKNAIAHT DATA SEQUENCE VDRNGLWHAL TPQFFPRELL HDCLTRALNE GATITDEASA LEYCGFHPQL DATA SEQUENCE VEGRADNIKV TRPEDLALAE FYLTR 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.377 175.328 0.082 0.000 0.993 5 H CA 0.000 56.089 56.048 0.067 0.000 1.023 5 H CB 0.000 29.791 29.762 0.049 0.000 1.292 6 L N 1.837 123.028 121.223 -0.053 0.000 2.700 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.234 6 L C -0.611 176.265 176.870 0.010 0.000 1.156 6 L CA 0.020 54.802 54.840 -0.097 0.000 0.946 6 L CB 0.163 42.214 42.059 -0.013 0.000 1.216 6 L HN 0.264 nan 8.230 nan 0.000 0.493 7 D N -0.150 120.281 120.400 0.052 0.000 2.255 7 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 7 D C -0.398 175.969 176.300 0.112 0.000 1.078 7 D CA 0.120 54.167 54.000 0.078 0.000 0.896 7 D CB 2.356 43.201 40.800 0.075 0.000 1.194 7 D HN -0.266 nan 8.370 nan 0.000 0.429 8 V N 1.611 121.595 119.914 0.118 0.000 2.735 8 V HA 0.370 4.490 4.120 -0.000 0.000 0.310 8 V C -0.548 175.627 176.094 0.135 0.000 1.061 8 V CA -0.886 61.516 62.300 0.170 0.000 0.913 8 V CB 2.113 34.030 31.823 0.157 0.000 1.005 8 V HN 0.752 nan 8.190 nan 0.000 0.428 9 C N 4.323 123.716 119.300 0.156 0.000 2.411 9 C HA 0.918 5.378 4.460 -0.000 0.000 0.330 9 C C 0.427 175.487 174.990 0.115 0.000 1.224 9 C CA -0.206 58.878 59.018 0.110 0.000 1.770 9 C CB 0.333 28.126 27.740 0.088 0.000 2.297 9 C HN 1.101 nan 8.230 nan 0.000 0.507 10 A N 4.706 127.572 122.820 0.077 0.000 2.337 10 A HA 0.810 5.130 4.320 -0.000 0.000 0.329 10 A C -1.052 176.570 177.584 0.063 0.000 1.146 10 A CA -0.384 51.696 52.037 0.072 0.000 0.800 10 A CB 1.173 20.193 19.000 0.033 0.000 1.220 10 A HN 0.934 nan 8.150 nan 0.000 0.472 11 V N 2.102 122.061 119.914 0.075 0.000 2.540 11 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 11 V C -0.659 175.467 176.094 0.054 0.000 1.035 11 V CA -0.498 61.836 62.300 0.056 0.000 0.873 11 V CB 1.762 33.622 31.823 0.061 0.000 0.992 11 V HN 0.636 nan 8.190 nan 0.000 0.428 12 V N 6.605 126.534 119.914 0.024 0.000 2.357 12 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 12 V C -2.391 173.688 176.094 -0.026 0.000 1.015 12 V CA -1.735 60.571 62.300 0.011 0.000 0.827 12 V CB 2.063 33.896 31.823 0.017 0.000 1.018 12 V HN 0.745 nan 8.190 nan 0.000 0.432 13 P HA 0.195 nan 4.420 nan 0.000 0.269 13 P C -0.135 177.127 177.300 -0.062 0.000 1.252 13 P CA 0.170 63.245 63.100 -0.041 0.000 0.780 13 P CB 1.040 32.722 31.700 -0.029 0.000 0.829 14 A N 3.133 125.908 122.820 -0.076 0.000 3.113 14 A HA 0.652 4.972 4.320 -0.000 0.000 0.307 14 A C 0.260 177.807 177.584 -0.060 0.000 1.025 14 A CA -0.312 51.668 52.037 -0.094 0.000 1.012 14 A CB -0.004 18.924 19.000 -0.119 0.000 1.085 14 A HN 0.556 nan 8.150 nan 0.000 0.519 15 A N -0.671 122.123 122.820 -0.043 0.000 2.504 15 A HA 0.987 5.307 4.320 -0.000 0.000 0.285 15 A C 0.590 178.164 177.584 -0.017 0.000 1.261 15 A CA -0.160 51.868 52.037 -0.015 0.000 0.741 15 A CB 0.261 19.255 19.000 -0.011 0.000 1.327 15 A HN 2.308 nan 8.150 nan 0.000 0.441 25 C N 3.886 123.218 119.300 0.053 0.000 1.141 25 C HA -0.112 4.348 4.460 -0.000 0.000 0.492 25 C C -1.854 173.192 174.990 0.094 0.000 1.385 25 C CA -0.439 58.627 59.018 0.080 0.000 1.798 25 C CB -0.487 27.302 27.740 0.080 0.000 3.240 25 C HN 0.106 nan 8.230 nan 0.000 0.560 26 P HA 0.157 nan 4.420 nan 0.000 0.268 26 P C 0.429 177.781 177.300 0.087 0.000 1.204 26 P CA 0.041 63.207 63.100 0.111 0.000 0.768 26 P CB 0.560 32.364 31.700 0.173 0.000 0.842 27 K N 2.546 122.961 120.400 0.026 0.000 2.155 27 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 27 K C 1.633 178.226 176.600 -0.013 0.000 1.052 27 K CA 1.454 57.753 56.287 0.020 0.000 0.948 27 K CB -0.348 32.158 32.500 0.010 0.000 0.728 27 K HN 0.600 nan 8.250 nan 0.000 0.448 28 Q N -0.718 119.012 119.800 -0.118 0.000 2.368 28 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 28 Q C 0.978 176.832 176.000 -0.244 0.000 0.982 28 Q CA 1.461 57.122 55.803 -0.236 0.000 0.884 28 Q CB -0.379 28.102 28.738 -0.429 0.000 0.933 28 Q HN 0.451 nan 8.270 nan 0.000 0.460 29 Y N -0.014 120.322 120.300 0.061 0.000 2.467 29 Y HA 0.283 4.833 4.550 -0.000 0.000 0.250 29 Y C 0.470 176.401 175.900 0.052 0.000 1.155 29 Y CA -0.997 57.138 58.100 0.059 0.000 1.249 29 Y CB 0.788 39.282 38.460 0.057 0.000 1.146 29 Y HN -0.001 nan 8.280 nan 0.000 0.524 30 L N 0.622 121.945 121.223 0.167 0.000 2.499 30 L HA 0.025 4.365 4.340 -0.000 0.000 0.281 30 L C 0.420 177.368 176.870 0.130 0.000 1.234 30 L CA 0.495 55.408 54.840 0.122 0.000 0.839 30 L CB 0.532 42.644 42.059 0.087 0.000 1.104 30 L HN 0.022 nan 8.230 nan 0.000 0.500 31 S N 2.184 117.952 115.700 0.114 0.000 2.532 31 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 31 S C -0.494 174.186 174.600 0.134 0.000 1.083 31 S CA -0.515 57.759 58.200 0.123 0.000 1.025 31 S CB 1.483 64.738 63.200 0.093 0.000 1.056 31 S HN 0.361 nan 8.310 nan 0.000 0.494 32 I N 2.955 123.644 120.570 0.198 0.000 2.468 32 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 32 I C 0.788 177.060 176.117 0.258 0.000 1.038 32 I CA -0.178 61.244 61.300 0.203 0.000 1.083 32 I CB 1.141 39.241 38.000 0.167 0.000 1.223 32 I HN 0.918 nan 8.210 nan 0.000 0.443 33 G N 5.841 114.728 108.800 0.146 0.000 2.591 33 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.298 33 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.298 33 G C 0.906 175.855 174.900 0.083 0.000 1.195 33 G CA 0.707 45.875 45.100 0.113 0.000 0.989 33 G HN 0.573 nan 8.290 nan 0.000 0.551 34 N N 1.302 120.037 118.700 0.058 0.000 2.223 34 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 34 N C 1.275 176.772 175.510 -0.023 0.000 1.016 34 N CA 1.707 54.761 53.050 0.007 0.000 0.863 34 N CB -0.034 38.442 38.487 -0.018 0.000 0.983 34 N HN 0.704 nan 8.380 nan 0.000 0.429 35 Q N -0.923 118.834 119.800 -0.072 0.000 2.433 35 Q HA 0.316 4.656 4.340 -0.000 0.000 0.279 35 Q C -0.450 175.520 176.000 -0.050 0.000 1.105 35 Q CA -0.760 54.949 55.803 -0.157 0.000 0.815 35 Q CB 1.903 30.358 28.738 -0.473 0.000 1.403 35 Q HN 0.134 nan 8.270 nan 0.000 0.435 36 T N -1.528 113.037 114.554 0.017 0.000 2.856 36 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 36 T C 1.524 176.306 174.700 0.137 0.000 1.062 36 T CA -0.669 61.499 62.100 0.113 0.000 1.083 36 T CB 0.396 69.375 68.868 0.186 0.000 0.984 36 T HN 0.426 nan 8.240 nan 0.000 0.542 37 I N 1.072 121.750 120.570 0.180 0.000 2.143 37 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 37 I C 2.348 178.552 176.117 0.145 0.000 1.068 37 I CA 1.327 62.738 61.300 0.186 0.000 1.326 37 I CB -1.920 36.132 38.000 0.088 0.000 1.028 37 I HN 0.667 nan 8.210 nan 0.000 0.412 38 L N 1.056 122.317 121.223 0.063 0.000 2.012 38 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 38 L C 2.460 179.377 176.870 0.077 0.000 1.073 38 L CA 1.872 56.739 54.840 0.046 0.000 0.748 38 L CB -0.736 41.330 42.059 0.013 0.000 0.891 38 L HN 0.277 nan 8.230 nan 0.000 0.431 39 E N -1.566 118.675 120.200 0.069 0.000 2.072 39 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 39 E C 2.117 178.797 176.600 0.133 0.000 0.985 39 E CA 1.105 57.526 56.400 0.036 0.000 0.801 39 E CB -0.243 29.471 29.700 0.024 0.000 0.750 39 E HN 0.601 nan 8.360 nan 0.000 0.452 40 H N 0.230 119.392 119.070 0.153 0.000 2.353 40 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 40 H C 2.377 177.775 175.328 0.117 0.000 1.090 40 H CA 1.436 57.570 56.048 0.143 0.000 1.327 40 H CB -0.005 29.815 29.762 0.097 0.000 1.383 40 H HN 0.062 nan 8.280 nan 0.000 0.508 41 S N -0.047 115.790 115.700 0.227 0.000 2.345 41 S HA -0.088 4.382 4.470 -0.000 0.000 0.220 41 S C 2.587 177.250 174.600 0.105 0.000 1.031 41 S CA 1.038 59.352 58.200 0.191 0.000 0.996 41 S CB -0.441 62.904 63.200 0.241 0.000 0.882 41 S HN 0.102 nan 8.310 nan 0.000 0.445 42 V N 2.110 122.058 119.914 0.057 0.000 2.343 42 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 42 V C 2.334 178.373 176.094 -0.091 0.000 1.051 42 V CA 1.654 63.925 62.300 -0.048 0.000 1.036 42 V CB -0.749 31.000 31.823 -0.124 0.000 0.654 42 V HN 0.533 nan 8.190 nan 0.000 0.451 43 H N 0.072 119.144 119.070 0.003 0.000 2.387 43 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 43 H C 2.337 177.666 175.328 0.001 0.000 1.090 43 H CA 1.691 57.739 56.048 0.001 0.000 1.332 43 H CB -0.322 29.457 29.762 0.028 0.000 1.386 43 H HN 0.464 nan 8.280 nan 0.000 0.516 44 A N 0.850 123.735 122.820 0.109 0.000 1.969 44 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 44 A C 2.699 180.259 177.584 -0.040 0.000 1.169 44 A CA 0.771 52.822 52.037 0.023 0.000 0.635 44 A CB -0.643 18.339 19.000 -0.030 0.000 0.810 44 A HN 0.264 nan 8.150 nan 0.000 0.445 45 L N -0.812 120.369 121.223 -0.071 0.000 2.005 45 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 45 L C 2.434 179.291 176.870 -0.022 0.000 1.072 45 L CA 1.053 55.841 54.840 -0.086 0.000 0.744 45 L CB -0.681 41.323 42.059 -0.091 0.000 0.895 45 L HN 0.315 nan 8.230 nan 0.000 0.433 46 L N -0.020 121.195 121.223 -0.013 0.000 2.261 46 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 46 L C 2.815 179.718 176.870 0.054 0.000 1.114 46 L CA 0.873 55.721 54.840 0.013 0.000 0.777 46 L CB -0.712 41.339 42.059 -0.013 0.000 0.910 46 L HN 0.279 nan 8.230 nan 0.000 0.440 47 A N -1.111 121.745 122.820 0.061 0.000 1.933 47 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 47 A C 1.076 178.680 177.584 0.034 0.000 1.175 47 A CA 0.626 52.694 52.037 0.051 0.000 0.628 47 A CB -0.734 18.295 19.000 0.047 0.000 0.814 47 A HN 0.451 nan 8.150 nan 0.000 0.444 48 H N 0.076 119.123 119.070 -0.039 0.000 2.929 48 H HA 0.228 4.784 4.556 -0.000 0.000 0.317 48 H C -1.644 173.661 175.328 -0.040 0.000 1.031 48 H CA -1.180 54.834 56.048 -0.056 0.000 1.466 48 H CB 0.897 30.600 29.762 -0.099 0.000 1.482 48 H HN 0.016 nan 8.280 nan 0.000 0.561 49 P HA -0.228 nan 4.420 nan 0.000 0.216 49 P C 1.099 178.396 177.300 -0.004 0.000 1.154 49 P CA 1.756 64.758 63.100 -0.164 0.000 0.865 49 P CB 0.208 31.758 31.700 -0.250 0.000 0.789 50 R N -1.008 119.581 120.500 0.149 0.000 2.148 50 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 50 R C 0.276 176.648 176.300 0.119 0.000 1.103 50 R CA 0.449 56.652 56.100 0.171 0.000 0.983 50 R CB -0.499 29.930 30.300 0.215 0.000 0.874 50 R HN 0.072 nan 8.270 nan 0.000 0.451 51 V N 2.398 122.384 119.914 0.121 0.000 2.326 51 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 51 V C 0.692 176.822 176.094 0.060 0.000 1.114 51 V CA 0.405 62.743 62.300 0.064 0.000 1.028 51 V CB 0.895 32.736 31.823 0.030 0.000 1.170 51 V HN 0.072 nan 8.190 nan 0.000 0.494 52 K N 3.225 123.663 120.400 0.064 0.000 2.167 52 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 52 K C 0.933 177.571 176.600 0.063 0.000 1.052 52 K CA 0.797 57.122 56.287 0.063 0.000 0.956 52 K CB 0.112 32.650 32.500 0.063 0.000 0.735 52 K HN 0.769 nan 8.250 nan 0.000 0.451 53 R N -1.496 119.037 120.500 0.055 0.000 2.734 53 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 53 R C -1.626 174.691 176.300 0.029 0.000 1.021 53 R CA -0.836 55.292 56.100 0.047 0.000 0.893 53 R CB 1.272 31.606 30.300 0.056 0.000 1.244 53 R HN -0.211 nan 8.270 nan 0.000 0.464 54 V N 1.701 121.622 119.914 0.012 0.000 2.531 54 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 54 V C -0.517 175.586 176.094 0.014 0.000 1.034 54 V CA -0.859 61.443 62.300 0.003 0.000 0.865 54 V CB 1.837 33.638 31.823 -0.037 0.000 0.995 54 V HN 0.547 nan 8.190 nan 0.000 0.424 55 V N 6.354 126.278 119.914 0.016 0.000 2.370 55 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 55 V C -0.117 175.967 176.094 -0.016 0.000 1.023 55 V CA -0.309 61.994 62.300 0.005 0.000 0.857 55 V CB 1.514 33.343 31.823 0.010 0.000 0.985 55 V HN 0.687 nan 8.190 nan 0.000 0.443 56 I N 4.329 124.867 120.570 -0.052 0.000 2.321 56 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 56 I C 0.661 176.683 176.117 -0.159 0.000 0.998 56 I CA -0.384 60.851 61.300 -0.109 0.000 1.227 56 I CB 1.600 39.503 38.000 -0.162 0.000 1.368 56 I HN 0.647 nan 8.210 nan 0.000 0.466 57 A N 8.134 130.884 122.820 -0.117 0.000 2.350 57 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 57 A C -0.431 177.068 177.584 -0.142 0.000 1.231 57 A CA -0.225 51.746 52.037 -0.109 0.000 0.883 57 A CB -0.055 18.908 19.000 -0.063 0.000 1.133 57 A HN 0.739 nan 8.150 nan 0.000 0.533 58 I N 1.898 122.364 120.570 -0.174 0.000 2.569 58 I HA 0.651 4.821 4.170 -0.000 0.000 0.296 58 I C 0.224 176.298 176.117 -0.072 0.000 1.028 58 I CA -0.360 60.851 61.300 -0.149 0.000 1.082 58 I CB 2.247 40.071 38.000 -0.292 0.000 1.264 58 I HN 0.522 nan 8.210 nan 0.000 0.429 59 S N 5.715 121.402 115.700 -0.021 0.000 2.576 59 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 59 S C -1.564 173.039 174.600 0.004 0.000 1.339 59 S CA -0.520 57.678 58.200 -0.003 0.000 1.039 59 S CB 0.697 63.906 63.200 0.015 0.000 0.902 59 S HN 0.693 nan 8.310 nan 0.000 0.516 60 P HA -0.075 nan 4.420 nan 0.000 0.219 60 P C 0.975 178.284 177.300 0.014 0.000 1.161 60 P CA 1.963 65.067 63.100 0.006 0.000 0.909 60 P CB -0.357 31.346 31.700 0.005 0.000 0.793 61 G N -1.046 107.765 108.800 0.019 0.000 4.125 61 G HA2 0.188 4.148 3.960 -0.000 0.000 0.301 61 G HA3 0.188 4.148 3.960 -0.000 0.000 0.301 61 G C -0.980 173.935 174.900 0.025 0.000 1.273 61 G CA -0.016 45.096 45.100 0.020 0.000 1.095 61 G HN 0.189 nan 8.290 nan 0.000 0.582 62 D N -0.287 120.134 120.400 0.035 0.000 2.425 62 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 62 D C 1.158 177.477 176.300 0.031 0.000 1.080 62 D CA -0.610 53.413 54.000 0.039 0.000 0.836 62 D CB 1.599 42.448 40.800 0.082 0.000 1.125 62 D HN -0.015 nan 8.370 nan 0.000 0.525 63 S N 2.884 118.577 115.700 -0.011 0.000 2.540 63 S HA 0.147 4.617 4.470 -0.000 0.000 0.218 63 S C 1.567 176.118 174.600 -0.081 0.000 0.977 63 S CA -0.387 57.800 58.200 -0.021 0.000 0.918 63 S CB 0.234 63.421 63.200 -0.022 0.000 0.806 63 S HN 0.346 nan 8.310 nan 0.000 0.496 64 R N 0.485 120.879 120.500 -0.177 0.000 2.075 64 R HA 0.287 4.627 4.340 -0.000 0.000 0.226 64 R C 1.728 177.838 176.300 -0.316 0.000 1.114 64 R CA 1.178 57.041 56.100 -0.395 0.000 0.972 64 R CB -0.593 29.187 30.300 -0.866 0.000 0.869 64 R HN 0.470 nan 8.270 nan 0.000 0.437 65 F N 0.830 120.625 119.950 -0.259 0.000 2.075 65 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 65 F C 2.024 177.812 175.800 -0.020 0.000 1.113 65 F CA 1.574 59.552 58.000 -0.037 0.000 1.218 65 F CB -0.494 38.559 39.000 0.088 0.000 0.984 65 F HN 0.049 nan 8.300 nan 0.000 0.472 66 A N -0.535 122.299 122.820 0.023 0.000 2.131 66 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 66 A C 1.868 179.366 177.584 -0.144 0.000 1.158 66 A CA 1.364 53.373 52.037 -0.047 0.000 0.665 66 A CB -0.577 18.450 19.000 0.045 0.000 0.795 66 A HN 0.520 nan 8.150 nan 0.000 0.460 67 Q N -0.720 118.985 119.800 -0.158 0.000 2.403 67 Q HA 0.235 4.575 4.340 -0.000 0.000 0.203 67 Q C -0.168 175.736 176.000 -0.159 0.000 0.932 67 Q CA 0.340 56.063 55.803 -0.134 0.000 0.945 67 Q CB -0.119 28.553 28.738 -0.111 0.000 1.045 67 Q HN 0.646 nan 8.270 nan 0.000 0.511 68 L N 0.660 121.726 121.223 -0.262 0.000 2.322 68 L HA 0.283 4.623 4.340 -0.000 0.000 0.279 68 L C -1.471 175.265 176.870 -0.224 0.000 1.036 68 L CA -2.040 52.658 54.840 -0.236 0.000 0.807 68 L CB 0.797 42.692 42.059 -0.274 0.000 1.226 68 L HN -0.223 nan 8.230 nan 0.000 0.433 69 P HA -0.179 nan 4.420 nan 0.000 0.222 69 P C 1.328 178.597 177.300 -0.051 0.000 1.139 69 P CA 1.290 64.360 63.100 -0.050 0.000 0.790 69 P CB 0.136 31.850 31.700 0.023 0.000 0.757 70 L N -1.907 119.213 121.223 -0.172 0.000 2.270 70 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 70 L C 2.228 179.032 176.870 -0.111 0.000 1.104 70 L CA 0.751 55.511 54.840 -0.134 0.000 0.804 70 L CB -0.794 41.155 42.059 -0.183 0.000 0.937 70 L HN -0.089 nan 8.230 nan 0.000 0.450 71 A N 1.101 123.708 122.820 -0.355 0.000 2.259 71 A HA -0.145 4.175 4.320 -0.000 0.000 0.212 71 A C 0.973 178.590 177.584 0.055 0.000 1.178 71 A CA 1.646 53.632 52.037 -0.085 0.000 0.734 71 A CB -0.733 18.166 19.000 -0.167 0.000 0.774 71 A HN 0.729 nan 8.150 nan 0.000 0.481 72 N N -2.952 115.772 118.700 0.040 0.000 2.193 72 N HA 0.123 4.863 4.740 -0.000 0.000 0.236 72 N C -0.113 175.441 175.510 0.074 0.000 1.347 72 N CA -0.480 52.604 53.050 0.056 0.000 0.812 72 N CB -0.642 37.856 38.487 0.017 0.000 1.297 72 N HN 0.448 nan 8.380 nan 0.000 0.499 73 H N 1.761 120.843 119.070 0.020 0.000 2.964 73 H HA 0.132 4.688 4.556 -0.000 0.000 0.328 73 H C -1.289 174.059 175.328 0.032 0.000 1.030 73 H CA -0.941 55.121 56.048 0.023 0.000 1.445 73 H CB 1.076 30.847 29.762 0.014 0.000 1.449 73 H HN -0.044 nan 8.280 nan 0.000 0.581 74 P HA -0.185 nan 4.420 nan 0.000 0.218 74 P C 0.256 177.649 177.300 0.156 0.000 1.146 74 P CA 1.547 64.648 63.100 0.002 0.000 0.813 74 P CB 0.236 31.876 31.700 -0.100 0.000 0.778 75 Q N -1.694 118.367 119.800 0.436 0.000 2.198 75 Q HA 0.233 4.573 4.340 -0.000 0.000 0.209 75 Q C -0.103 175.996 176.000 0.165 0.000 0.848 75 Q CA -0.230 55.744 55.803 0.284 0.000 0.974 75 Q CB 0.317 29.209 28.738 0.257 0.000 1.115 75 Q HN 0.245 nan 8.270 nan 0.000 0.494 76 I N 0.788 121.470 120.570 0.187 0.000 2.362 76 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 76 I C -0.315 175.870 176.117 0.114 0.000 0.994 76 I CA -0.046 61.320 61.300 0.109 0.000 1.158 76 I CB 2.077 40.141 38.000 0.108 0.000 1.315 76 I HN -0.158 nan 8.210 nan 0.000 0.451 77 T N 5.770 120.369 114.554 0.075 0.000 2.767 77 T HA 0.453 4.803 4.350 -0.000 0.000 0.288 77 T C 0.083 174.802 174.700 0.031 0.000 0.963 77 T CA -0.444 61.690 62.100 0.057 0.000 1.019 77 T CB 1.205 70.095 68.868 0.037 0.000 0.923 77 T HN 0.135 nan 8.240 nan 0.000 0.468 78 V N 4.301 124.231 119.914 0.027 0.000 2.785 78 V HA 0.658 4.778 4.120 -0.000 0.000 0.300 78 V C 0.440 176.508 176.094 -0.044 0.000 1.062 78 V CA -0.376 61.890 62.300 -0.056 0.000 1.029 78 V CB 1.382 33.164 31.823 -0.068 0.000 1.024 78 V HN 0.811 nan 8.190 nan 0.000 0.477 79 V N -0.139 119.729 119.914 -0.076 0.000 3.182 79 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 79 V C -0.998 175.057 176.094 -0.065 0.000 1.240 79 V CA -1.022 61.249 62.300 -0.049 0.000 1.063 79 V CB 2.349 34.153 31.823 -0.032 0.000 1.076 79 V HN 0.742 nan 8.190 nan 0.000 0.446 80 D N 1.261 121.636 120.400 -0.041 0.000 2.225 80 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 80 D C 0.426 176.703 176.300 -0.038 0.000 1.052 80 D CA 0.403 54.380 54.000 -0.039 0.000 0.909 80 D CB 1.991 42.778 40.800 -0.021 0.000 1.186 80 D HN 1.070 nan 8.370 nan 0.000 0.431 81 G N 0.302 109.080 108.800 -0.038 0.000 2.750 81 G HA2 0.418 4.378 3.960 -0.000 0.000 0.250 81 G HA3 0.418 4.378 3.960 -0.000 0.000 0.250 81 G C 0.227 175.114 174.900 -0.022 0.000 1.230 81 G CA -0.183 44.898 45.100 -0.031 0.000 0.883 81 G HN 0.488 nan 8.290 nan 0.000 0.573 82 G N -1.531 107.257 108.800 -0.021 0.000 3.105 82 G HA2 0.469 4.429 3.960 -0.000 0.000 0.277 82 G HA3 0.469 4.429 3.960 -0.000 0.000 0.277 82 G C -0.118 174.772 174.900 -0.017 0.000 1.375 82 G CA -0.049 45.040 45.100 -0.018 0.000 0.962 82 G HN 0.394 nan 8.290 nan 0.000 0.541 83 D N -0.617 119.772 120.400 -0.018 0.000 2.249 83 D HA 0.119 4.759 4.640 -0.000 0.000 0.205 83 D C 0.577 176.865 176.300 -0.020 0.000 0.962 83 D CA 0.859 54.849 54.000 -0.017 0.000 0.860 83 D CB 0.498 41.287 40.800 -0.018 0.000 0.955 83 D HN 0.336 nan 8.370 nan 0.000 0.505 84 E N -0.286 119.899 120.200 -0.025 0.000 2.392 84 E HA 0.259 4.609 4.350 -0.000 0.000 0.269 84 E C 0.407 176.990 176.600 -0.028 0.000 0.924 84 E CA -0.742 55.641 56.400 -0.028 0.000 0.784 84 E CB 2.263 31.941 29.700 -0.036 0.000 1.292 84 E HN -0.125 nan 8.360 nan 0.000 0.447 85 R N 1.191 121.674 120.500 -0.028 0.000 2.103 85 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 85 R C 1.806 178.090 176.300 -0.027 0.000 1.142 85 R CA 2.121 58.206 56.100 -0.025 0.000 0.960 85 R CB -0.283 30.004 30.300 -0.022 0.000 0.858 85 R HN 0.579 nan 8.270 nan 0.000 0.439 86 A N 1.407 124.205 122.820 -0.036 0.000 1.865 86 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 86 A C 1.826 179.383 177.584 -0.044 0.000 1.191 86 A CA 1.899 53.908 52.037 -0.047 0.000 0.623 86 A CB -0.701 18.259 19.000 -0.066 0.000 0.826 86 A HN 0.472 nan 8.150 nan 0.000 0.444 87 D N -0.107 120.269 120.400 -0.041 0.000 2.092 87 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 87 D C 2.326 178.612 176.300 -0.023 0.000 0.994 87 D CA 1.710 55.689 54.000 -0.034 0.000 0.828 87 D CB -0.419 40.363 40.800 -0.030 0.000 0.963 87 D HN 0.374 nan 8.370 nan 0.000 0.450 88 S N 0.283 115.969 115.700 -0.023 0.000 2.393 88 S HA -0.185 4.285 4.470 -0.000 0.000 0.234 88 S C 2.327 176.920 174.600 -0.011 0.000 1.064 88 S CA 1.232 59.419 58.200 -0.020 0.000 1.088 88 S CB -0.456 62.729 63.200 -0.025 0.000 0.939 88 S HN 0.112 nan 8.310 nan 0.000 0.448 89 V N 1.739 121.649 119.914 -0.007 0.000 2.307 89 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 89 V C 2.207 178.311 176.094 0.016 0.000 1.045 89 V CA 1.544 63.849 62.300 0.008 0.000 1.024 89 V CB -0.817 31.015 31.823 0.014 0.000 0.651 89 V HN 0.382 nan 8.190 nan 0.000 0.449 90 L N -0.013 121.214 121.223 0.006 0.000 2.021 90 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 90 L C 2.692 179.590 176.870 0.047 0.000 1.074 90 L CA 2.312 57.172 54.840 0.034 0.000 0.760 90 L CB -1.096 40.960 42.059 -0.004 0.000 0.889 90 L HN 0.378 nan 8.230 nan 0.000 0.433 91 T N -0.583 113.983 114.554 0.019 0.000 2.635 91 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 91 T C 1.788 176.495 174.700 0.012 0.000 1.040 91 T CA 1.513 63.620 62.100 0.012 0.000 1.156 91 T CB -0.793 68.073 68.868 -0.003 0.000 0.863 91 T HN 0.605 nan 8.240 nan 0.000 0.430 92 G N 1.471 110.277 108.800 0.010 0.000 2.442 92 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 92 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 92 G C 1.411 176.323 174.900 0.021 0.000 1.141 92 G CA 0.602 45.709 45.100 0.012 0.000 0.763 92 G HN 0.506 nan 8.290 nan 0.000 0.554 93 L N -0.154 121.087 121.223 0.030 0.000 2.362 93 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 93 L C 2.698 179.569 176.870 0.001 0.000 1.134 93 L CA 0.817 55.672 54.840 0.025 0.000 0.807 93 L CB -0.227 41.858 42.059 0.042 0.000 0.927 93 L HN 0.151 nan 8.230 nan 0.000 0.447 94 K N 0.646 121.047 120.400 0.001 0.000 2.103 94 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 94 K C 2.166 178.762 176.600 -0.007 0.000 1.052 94 K CA 1.152 57.430 56.287 -0.015 0.000 0.945 94 K CB -0.138 32.357 32.500 -0.009 0.000 0.722 94 K HN 0.278 nan 8.250 nan 0.000 0.443 95 A N 1.300 124.121 122.820 0.003 0.000 2.206 95 A HA 0.093 4.413 4.320 -0.000 0.000 0.211 95 A C 2.109 179.703 177.584 0.015 0.000 1.158 95 A CA 1.003 53.045 52.037 0.009 0.000 0.761 95 A CB -0.353 18.654 19.000 0.010 0.000 0.801 95 A HN 0.275 nan 8.150 nan 0.000 0.473 96 A N -0.973 121.855 122.820 0.015 0.000 2.225 96 A HA 0.376 4.696 4.320 -0.000 0.000 0.215 96 A C 1.821 179.421 177.584 0.025 0.000 1.164 96 A CA 1.490 53.542 52.037 0.025 0.000 0.710 96 A CB -1.148 17.867 19.000 0.025 0.000 0.780 96 A HN 1.950 nan 8.150 nan 0.000 0.473 97 G N -0.145 108.664 108.800 0.016 0.000 2.527 97 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.268 97 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.268 97 G C -0.030 174.880 174.900 0.015 0.000 1.175 97 G CA 0.244 45.355 45.100 0.018 0.000 0.962 97 G HN 0.385 nan 8.290 nan 0.000 0.560 98 D N 1.956 122.371 120.400 0.026 0.000 2.460 98 D HA 0.457 5.097 4.640 -0.000 0.000 0.229 98 D C 1.071 177.397 176.300 0.044 0.000 1.170 98 D CA 0.734 54.751 54.000 0.028 0.000 0.827 98 D CB -0.045 40.775 40.800 0.032 0.000 0.973 98 D HN 0.868 nan 8.370 nan 0.000 0.496 99 A N 0.767 123.617 122.820 0.049 0.000 2.451 99 A HA 0.090 4.410 4.320 -0.000 0.000 0.266 99 A C 1.129 178.751 177.584 0.063 0.000 1.119 99 A CA -0.165 51.918 52.037 0.077 0.000 0.786 99 A CB 0.397 19.453 19.000 0.093 0.000 1.061 99 A HN 0.046 nan 8.150 nan 0.000 0.503 100 Q N 0.755 120.617 119.800 0.102 0.000 2.472 100 Q HA 0.026 4.366 4.340 -0.000 0.000 0.208 100 Q C -1.056 174.919 176.000 -0.041 0.000 0.958 100 Q CA 0.785 56.622 55.803 0.057 0.000 0.932 100 Q CB 0.263 29.081 28.738 0.134 0.000 1.007 100 Q HN 0.806 nan 8.270 nan 0.000 0.508 101 W N -0.832 120.433 121.300 -0.059 0.000 3.138 101 W HA 0.516 5.176 4.660 -0.000 0.000 0.331 101 W C -1.237 175.282 176.519 0.001 0.000 1.166 101 W CA -0.634 56.629 57.345 -0.137 0.000 1.212 101 W CB 1.401 30.694 29.460 -0.277 0.000 1.399 101 W HN -0.423 nan 8.180 nan 0.000 0.514 102 V N 3.958 123.981 119.914 0.182 0.000 2.604 102 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 102 V C -1.241 175.070 176.094 0.363 0.000 1.043 102 V CA -1.074 61.367 62.300 0.235 0.000 0.888 102 V CB 1.901 33.803 31.823 0.131 0.000 0.995 102 V HN 0.331 nan 8.190 nan 0.000 0.429 103 L N 5.828 127.253 121.223 0.337 0.000 2.319 103 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 103 L C -0.675 176.299 176.870 0.172 0.000 1.005 103 L CA 0.010 55.017 54.840 0.279 0.000 0.828 103 L CB 1.667 43.800 42.059 0.123 0.000 1.227 103 L HN 0.449 nan 8.230 nan 0.000 0.415 104 V N 4.588 124.604 119.914 0.170 0.000 2.384 104 V HA 0.473 4.593 4.120 -0.000 0.000 0.287 104 V C -0.904 175.291 176.094 0.168 0.000 1.020 104 V CA -0.649 61.744 62.300 0.155 0.000 0.850 104 V CB 1.276 33.200 31.823 0.168 0.000 0.987 104 V HN 0.820 nan 8.190 nan 0.000 0.436 105 H N 1.913 120.999 119.070 0.026 0.000 2.717 105 H HA 0.513 5.069 4.556 -0.000 0.000 0.366 105 H C -0.794 174.535 175.328 0.002 0.000 1.132 105 H CA -0.619 55.432 56.048 0.006 0.000 1.180 105 H CB 1.804 31.558 29.762 -0.013 0.000 1.678 105 H HN 0.687 nan 8.280 nan 0.000 0.537 106 D N 2.478 122.494 120.400 -0.639 0.000 2.424 106 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 106 D C 0.714 176.754 176.300 -0.434 0.000 1.134 106 D CA 0.926 54.650 54.000 -0.460 0.000 0.881 106 D CB 1.172 41.737 40.800 -0.391 0.000 1.191 106 D HN 0.686 nan 8.370 nan 0.000 0.445 107 A N 3.074 125.781 122.820 -0.188 0.000 2.015 107 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 107 A C 1.756 179.290 177.584 -0.084 0.000 1.163 107 A CA 1.402 53.379 52.037 -0.100 0.000 0.646 107 A CB -0.189 18.742 19.000 -0.115 0.000 0.806 107 A HN 0.559 nan 8.150 nan 0.000 0.448 108 A N -0.676 122.078 122.820 -0.110 0.000 2.370 108 A HA 0.298 4.618 4.320 -0.000 0.000 0.238 108 A C 0.825 178.381 177.584 -0.046 0.000 1.289 108 A CA -0.369 51.630 52.037 -0.063 0.000 0.885 108 A CB -0.138 18.827 19.000 -0.058 0.000 0.961 108 A HN 0.369 nan 8.150 nan 0.000 0.499 109 R N 0.668 121.126 120.500 -0.070 0.000 2.505 109 R HA 0.213 4.553 4.340 -0.000 0.000 0.284 109 R C -2.218 174.167 176.300 0.141 0.000 1.324 109 R CA -1.457 54.640 56.100 -0.004 0.000 1.432 109 R CB 1.237 31.491 30.300 -0.078 0.000 1.107 109 R HN 0.218 nan 8.270 nan 0.000 0.587 110 P HA 0.005 nan 4.420 nan 0.000 0.240 110 P C 0.480 177.785 177.300 0.008 0.000 1.190 110 P CA 0.472 63.627 63.100 0.092 0.000 0.781 110 P CB 0.352 32.085 31.700 0.055 0.000 0.931 111 C N -0.141 119.131 119.300 -0.047 0.000 2.673 111 C HA 0.261 4.721 4.460 -0.000 0.000 0.274 111 C C 1.136 175.891 174.990 -0.391 0.000 1.276 111 C CA -0.713 58.199 59.018 -0.177 0.000 1.701 111 C CB -2.003 25.643 27.740 -0.157 0.000 1.836 111 C HN 0.147 nan 8.230 nan 0.000 0.596 112 L N 3.032 124.115 121.223 -0.233 0.000 2.640 112 L HA 0.020 4.360 4.340 -0.000 0.000 0.280 112 L C 0.193 176.890 176.870 -0.288 0.000 1.229 112 L CA 1.367 56.048 54.840 -0.265 0.000 0.919 112 L CB -0.165 41.763 42.059 -0.218 0.000 1.168 112 L HN 0.379 nan 8.230 nan 0.000 0.496 113 H N 4.462 123.489 119.070 -0.071 0.000 2.525 113 H HA 0.257 4.813 4.556 -0.000 0.000 0.340 113 H C 0.569 175.861 175.328 -0.060 0.000 1.168 113 H CA -0.668 55.342 56.048 -0.063 0.000 1.247 113 H CB 1.248 30.970 29.762 -0.067 0.000 1.568 113 H HN 0.600 nan 8.280 nan 0.000 0.536 114 Q N 0.986 120.845 119.800 0.099 0.000 2.124 114 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 114 Q C 1.356 177.378 176.000 0.037 0.000 0.977 114 Q CA 1.592 57.425 55.803 0.051 0.000 0.850 114 Q CB -0.152 28.613 28.738 0.045 0.000 0.901 114 Q HN 0.722 nan 8.270 nan 0.000 0.429 115 D N 0.403 120.823 120.400 0.034 0.000 2.178 115 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 115 D C 1.040 177.339 176.300 -0.003 0.000 0.974 115 D CA 1.029 55.035 54.000 0.011 0.000 0.841 115 D CB -0.357 40.440 40.800 -0.004 0.000 0.953 115 D HN 0.046 nan 8.370 nan 0.000 0.478 116 D N -0.071 120.332 120.400 0.004 0.000 2.144 116 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 116 D C 2.063 178.311 176.300 -0.086 0.000 0.978 116 D CA 0.392 54.377 54.000 -0.025 0.000 0.833 116 D CB -0.248 40.543 40.800 -0.014 0.000 0.961 116 D HN 0.194 nan 8.370 nan 0.000 0.470 117 L N 0.628 121.783 121.223 -0.113 0.000 2.109 117 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 117 L C 1.990 178.676 176.870 -0.308 0.000 1.086 117 L CA 1.406 56.111 54.840 -0.226 0.000 0.760 117 L CB -0.649 41.278 42.059 -0.220 0.000 0.910 117 L HN -0.050 nan 8.230 nan 0.000 0.437 118 A N -0.854 121.868 122.820 -0.164 0.000 2.014 118 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 118 A C 2.458 179.967 177.584 -0.124 0.000 1.163 118 A CA 1.194 53.166 52.037 -0.108 0.000 0.652 118 A CB -0.454 18.583 19.000 0.061 0.000 0.808 118 A HN 0.440 nan 8.150 nan 0.000 0.449 119 R N -1.189 119.249 120.500 -0.103 0.000 2.073 119 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 119 R C 2.104 178.330 176.300 -0.123 0.000 1.120 119 R CA 1.370 57.419 56.100 -0.084 0.000 0.967 119 R CB -0.365 29.908 30.300 -0.045 0.000 0.862 119 R HN 0.507 nan 8.270 nan 0.000 0.436 120 L N 1.057 122.175 121.223 -0.175 0.000 2.027 120 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 120 L C 1.922 178.603 176.870 -0.316 0.000 1.074 120 L CA 1.615 56.336 54.840 -0.199 0.000 0.745 120 L CB -0.371 41.551 42.059 -0.229 0.000 0.898 120 L HN 0.148 nan 8.230 nan 0.000 0.433 121 L N -0.311 120.575 121.223 -0.562 0.000 2.042 121 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 121 L C 2.745 179.421 176.870 -0.323 0.000 1.076 121 L CA 1.333 55.700 54.840 -0.789 0.000 0.749 121 L CB -1.157 40.398 42.059 -0.841 0.000 0.893 121 L HN 0.445 nan 8.230 nan 0.000 0.432 122 A N 0.243 122.935 122.820 -0.214 0.000 2.009 122 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 122 A C 2.256 179.772 177.584 -0.114 0.000 1.175 122 A CA 1.741 53.703 52.037 -0.126 0.000 0.651 122 A CB -0.873 18.077 19.000 -0.084 0.000 0.815 122 A HN 0.432 nan 8.150 nan 0.000 0.459 123 L N 0.405 121.578 121.223 -0.084 0.000 2.137 123 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 123 L C 2.900 179.622 176.870 -0.245 0.000 1.085 123 L CA 1.716 56.510 54.840 -0.078 0.000 0.760 123 L CB -0.597 41.473 42.059 0.018 0.000 0.893 123 L HN 0.723 nan 8.230 nan 0.000 0.434 124 S N -1.142 114.262 115.700 -0.493 0.000 2.493 124 S HA -0.228 4.242 4.470 -0.000 0.000 0.243 124 S C 1.658 176.005 174.600 -0.422 0.000 0.991 124 S CA 1.497 59.068 58.200 -1.048 0.000 0.957 124 S CB -0.147 62.306 63.200 -1.245 0.000 0.756 124 S HN 0.411 nan 8.310 nan 0.000 0.521 125 E N 0.192 120.266 120.200 -0.210 0.000 2.400 125 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 125 E C 1.644 178.235 176.600 -0.014 0.000 1.012 125 E CA 0.787 57.141 56.400 -0.076 0.000 0.875 125 E CB 0.077 29.745 29.700 -0.054 0.000 0.859 125 E HN 0.487 nan 8.360 nan 0.000 0.498 126 T N -1.686 112.859 114.554 -0.015 0.000 2.980 126 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 126 T C -0.111 174.628 174.700 0.065 0.000 0.962 126 T CA -0.001 62.113 62.100 0.023 0.000 0.932 126 T CB 0.417 69.288 68.868 0.006 0.000 1.188 126 T HN -0.058 nan 8.240 nan 0.000 0.500 127 S N 0.642 116.401 115.700 0.098 0.000 2.566 127 S HA 0.536 5.006 4.470 -0.000 0.000 0.298 127 S C 0.630 175.401 174.600 0.284 0.000 1.083 127 S CA -0.824 57.482 58.200 0.175 0.000 0.978 127 S CB 1.053 64.373 63.200 0.200 0.000 1.073 127 S HN 0.305 nan 8.310 nan 0.000 0.491 128 R N 1.522 122.148 120.500 0.211 0.000 2.373 128 R HA 0.216 4.556 4.340 -0.000 0.000 0.221 128 R C 0.924 177.255 176.300 0.051 0.000 0.893 128 R CA 0.217 56.405 56.100 0.148 0.000 1.049 128 R CB -1.198 29.159 30.300 0.095 0.000 1.119 128 R HN 0.521 nan 8.270 nan 0.000 0.535 129 T N 0.166 114.793 114.554 0.121 0.000 3.010 129 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 129 T C 0.842 175.649 174.700 0.179 0.000 1.047 129 T CA 1.249 63.398 62.100 0.081 0.000 1.140 129 T CB 0.015 68.978 68.868 0.158 0.000 0.885 129 T HN 0.651 nan 8.240 nan 0.000 0.464 130 G N 0.152 109.148 108.800 0.327 0.000 2.568 130 G HA2 0.316 4.276 3.960 -0.000 0.000 0.222 130 G HA3 0.316 4.276 3.960 -0.000 0.000 0.222 130 G C -0.049 174.972 174.900 0.201 0.000 1.321 130 G CA -0.511 44.808 45.100 0.364 0.000 0.893 130 G HN 1.074 nan 8.290 nan 0.000 0.569 131 G N -1.576 107.230 108.800 0.009 0.000 2.356 131 G HA2 0.729 4.689 3.960 -0.000 0.000 0.294 131 G HA3 0.729 4.689 3.960 -0.000 0.000 0.294 131 G C -0.813 174.000 174.900 -0.146 0.000 1.423 131 G CA 0.191 45.285 45.100 -0.009 0.000 0.806 131 G HN 2.189 nan 8.290 nan 0.000 0.527 132 I N -1.790 118.743 120.570 -0.061 0.000 2.740 132 I HA 0.765 4.935 4.170 -0.000 0.000 0.303 132 I C -0.485 175.609 176.117 -0.037 0.000 1.044 132 I CA -1.388 59.885 61.300 -0.046 0.000 1.064 132 I CB 2.073 40.093 38.000 0.033 0.000 1.249 132 I HN 0.462 nan 8.210 nan 0.000 0.433 133 L N 4.383 125.601 121.223 -0.009 0.000 2.416 133 L HA 0.666 5.006 4.340 -0.000 0.000 0.272 133 L C 0.355 177.264 176.870 0.065 0.000 1.161 133 L CA -0.006 54.843 54.840 0.015 0.000 0.845 133 L CB 1.108 43.177 42.059 0.016 0.000 1.119 133 L HN 0.950 nan 8.230 nan 0.000 0.464 134 A N 2.867 125.760 122.820 0.122 0.000 2.588 134 A HA 0.922 5.242 4.320 -0.000 0.000 0.290 134 A C -1.527 176.343 177.584 0.477 0.000 1.136 134 A CA -0.332 51.875 52.037 0.284 0.000 0.681 134 A CB 1.818 20.956 19.000 0.229 0.000 1.282 134 A HN 0.717 nan 8.150 nan 0.000 0.421 135 A N 0.784 123.934 122.820 0.550 0.000 2.408 135 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 135 A C -3.134 174.535 177.584 0.141 0.000 1.040 135 A CA -1.581 50.633 52.037 0.295 0.000 0.707 135 A CB 1.056 20.116 19.000 0.100 0.000 1.235 135 A HN 0.424 nan 8.150 nan 0.000 0.418 136 P HA 0.165 nan 4.420 nan 0.000 0.267 136 P C -0.269 176.885 177.300 -0.243 0.000 1.200 136 P CA 0.048 62.663 63.100 -0.809 0.000 0.772 136 P CB 0.623 31.852 31.700 -0.784 0.000 0.855 137 V N 5.379 125.162 119.914 -0.218 0.000 2.488 137 V HA 0.128 4.248 4.120 -0.000 0.000 0.277 137 V C 1.572 177.623 176.094 -0.072 0.000 1.046 137 V CA 0.242 62.515 62.300 -0.045 0.000 0.986 137 V CB 0.618 32.376 31.823 -0.107 0.000 0.989 137 V HN 0.544 nan 8.190 nan 0.000 0.475 138 R N 1.545 122.038 120.500 -0.012 0.000 2.365 138 R HA 0.255 4.595 4.340 -0.000 0.000 0.223 138 R C 0.018 176.314 176.300 -0.008 0.000 0.899 138 R CA -0.239 55.844 56.100 -0.029 0.000 1.059 138 R CB 0.369 30.654 30.300 -0.024 0.000 1.086 138 R HN 0.611 nan 8.270 nan 0.000 0.522 139 D N 1.043 121.451 120.400 0.013 0.000 2.277 139 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 139 D C -0.536 175.765 176.300 0.003 0.000 1.032 139 D CA -0.060 53.949 54.000 0.016 0.000 0.947 139 D CB 1.652 42.475 40.800 0.039 0.000 1.159 139 D HN -0.228 nan 8.370 nan 0.000 0.460 140 T N 2.628 117.184 114.554 0.003 0.000 2.832 140 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 140 T C 0.210 174.910 174.700 0.000 0.000 0.968 140 T CA -0.450 61.650 62.100 0.001 0.000 1.107 140 T CB 0.401 69.270 68.868 0.002 0.000 0.916 140 T HN 0.159 nan 8.240 nan 0.000 0.517 141 M N 3.838 123.436 119.600 -0.003 0.000 2.336 141 M HA 0.468 4.948 4.480 -0.000 0.000 0.342 141 M C -0.214 176.079 176.300 -0.012 0.000 1.128 141 M CA -0.962 54.333 55.300 -0.009 0.000 1.016 141 M CB 1.649 34.240 32.600 -0.014 0.000 1.665 141 M HN 0.284 nan 8.290 nan 0.000 0.445 142 K N 2.024 122.407 120.400 -0.029 0.000 2.259 142 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 142 K C -0.689 175.851 176.600 -0.100 0.000 0.936 142 K CA -0.762 55.490 56.287 -0.059 0.000 0.810 142 K CB 2.301 34.772 32.500 -0.049 0.000 1.143 142 K HN 0.560 nan 8.250 nan 0.000 0.427 143 R N 0.853 121.230 120.500 -0.205 0.000 2.229 143 R HA 0.438 4.778 4.340 -0.000 0.000 0.328 143 R C -0.577 175.589 176.300 -0.223 0.000 1.009 143 R CA -0.184 55.761 56.100 -0.258 0.000 0.864 143 R CB 0.931 30.931 30.300 -0.501 0.000 1.085 143 R HN 0.799 nan 8.270 nan 0.000 0.453 144 A N 3.814 126.557 122.820 -0.127 0.000 2.407 144 A HA 0.174 4.494 4.320 -0.000 0.000 0.248 144 A C -0.418 177.116 177.584 -0.083 0.000 1.082 144 A CA -0.384 51.602 52.037 -0.086 0.000 0.785 144 A CB 0.180 19.151 19.000 -0.050 0.000 1.020 144 A HN 0.862 nan 8.150 nan 0.000 0.489 145 E N 1.814 121.981 120.200 -0.055 0.000 2.502 145 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 145 E C -2.250 174.339 176.600 -0.018 0.000 0.974 145 E CA -0.970 55.414 56.400 -0.026 0.000 0.936 145 E CB -0.086 29.607 29.700 -0.010 0.000 0.926 145 E HN 0.395 nan 8.360 nan 0.000 0.459 146 P HA -0.018 nan 4.420 nan 0.000 0.268 146 P C 0.648 177.946 177.300 -0.003 0.000 1.204 146 P CA 0.663 63.760 63.100 -0.004 0.000 0.768 146 P CB 0.660 32.362 31.700 0.005 0.000 0.842 147 G N 1.575 110.372 108.800 -0.004 0.000 2.196 147 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.268 147 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.268 147 G C 0.321 175.219 174.900 -0.004 0.000 0.975 147 G CA 0.704 45.802 45.100 -0.003 0.000 0.648 147 G HN 0.565 nan 8.290 nan 0.000 0.538 148 K N -0.175 120.221 120.400 -0.007 0.000 2.280 148 K HA 0.556 4.876 4.320 -0.000 0.000 0.234 148 K C 0.871 177.464 176.600 -0.012 0.000 1.028 148 K CA -0.269 56.014 56.287 -0.007 0.000 0.882 148 K CB 0.578 33.074 32.500 -0.006 0.000 1.194 148 K HN 0.215 nan 8.250 nan 0.000 0.458 149 N N 0.119 118.813 118.700 -0.011 0.000 2.338 149 N HA 0.230 4.970 4.740 -0.000 0.000 0.251 149 N C -0.946 174.556 175.510 -0.014 0.000 1.199 149 N CA -0.415 52.628 53.050 -0.012 0.000 0.879 149 N CB 1.315 39.797 38.487 -0.008 0.000 1.159 149 N HN 0.226 nan 8.380 nan 0.000 0.514 150 A N 0.869 123.678 122.820 -0.017 0.000 2.380 150 A HA 0.596 4.916 4.320 -0.000 0.000 0.315 150 A C -0.122 177.445 177.584 -0.028 0.000 1.101 150 A CA -0.732 51.295 52.037 -0.017 0.000 0.771 150 A CB 1.158 20.152 19.000 -0.010 0.000 1.287 150 A HN 0.237 nan 8.150 nan 0.000 0.436 151 I N 2.226 122.779 120.570 -0.028 0.000 2.505 151 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 151 I C 1.556 177.647 176.117 -0.043 0.000 1.104 151 I CA 0.068 61.341 61.300 -0.045 0.000 1.387 151 I CB 1.044 39.027 38.000 -0.030 0.000 1.404 151 I HN 0.837 nan 8.210 nan 0.000 0.528 152 A N 7.384 130.150 122.820 -0.091 0.000 1.835 152 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 152 A C 0.801 178.392 177.584 0.012 0.000 1.199 152 A CA 1.437 53.438 52.037 -0.060 0.000 0.615 152 A CB -0.228 18.678 19.000 -0.156 0.000 0.838 152 A HN 0.852 nan 8.150 nan 0.000 0.444 153 H N -4.034 115.037 119.070 0.001 0.000 2.932 153 H HA 0.383 4.939 4.556 -0.000 0.000 0.307 153 H C -1.511 173.817 175.328 -0.000 0.000 1.391 153 H CA -0.353 55.695 56.048 0.001 0.000 1.130 153 H CB 0.045 29.808 29.762 0.001 0.000 1.836 153 H HN 0.013 nan 8.280 nan 0.000 0.522 154 T N 1.705 116.357 114.554 0.163 0.000 2.869 154 T HA 0.316 4.666 4.350 -0.000 0.000 0.295 154 T C 0.288 175.092 174.700 0.173 0.000 0.987 154 T CA -0.471 61.687 62.100 0.096 0.000 1.109 154 T CB 0.738 69.644 68.868 0.063 0.000 0.932 154 T HN 0.301 nan 8.240 nan 0.000 0.518 155 V N 3.754 123.730 119.914 0.103 0.000 2.465 155 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 155 V C 0.455 176.583 176.094 0.058 0.000 1.045 155 V CA -0.895 61.471 62.300 0.111 0.000 0.938 155 V CB 1.509 33.370 31.823 0.064 0.000 0.986 155 V HN 0.829 nan 8.190 nan 0.000 0.467 156 D N 3.921 124.352 120.400 0.051 0.000 2.382 156 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 156 D C 1.365 177.672 176.300 0.011 0.000 1.224 156 D CA -0.104 53.911 54.000 0.025 0.000 0.894 156 D CB 0.723 41.536 40.800 0.021 0.000 1.127 156 D HN 0.626 nan 8.370 nan 0.000 0.487 157 R N 2.544 123.041 120.500 -0.005 0.000 2.313 157 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 157 R C 0.213 176.488 176.300 -0.041 0.000 0.958 157 R CA -0.460 55.623 56.100 -0.029 0.000 1.047 157 R CB -0.324 29.951 30.300 -0.042 0.000 0.955 157 R HN 0.170 nan 8.270 nan 0.000 0.481 158 N N 1.492 120.181 118.700 -0.018 0.000 2.440 158 N HA 0.077 4.817 4.740 -0.000 0.000 0.265 158 N C 0.578 176.104 175.510 0.027 0.000 1.239 158 N CA 1.564 54.610 53.050 -0.008 0.000 0.909 158 N CB 0.773 39.264 38.487 0.006 0.000 1.066 158 N HN 0.441 nan 8.380 nan 0.000 0.474 159 G N 2.197 111.026 108.800 0.048 0.000 2.153 159 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 159 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 159 G C -0.275 174.774 174.900 0.248 0.000 0.994 159 G CA 0.278 45.492 45.100 0.190 0.000 0.698 159 G HN 0.571 nan 8.290 nan 0.000 0.521 160 L N -0.068 121.195 121.223 0.066 0.000 2.282 160 L HA 0.871 5.211 4.340 -0.000 0.000 0.288 160 L C -0.656 176.206 176.870 -0.013 0.000 1.033 160 L CA -1.391 53.497 54.840 0.079 0.000 0.807 160 L CB 0.542 42.596 42.059 -0.008 0.000 1.209 160 L HN 0.149 nan 8.230 nan 0.000 0.423 161 W N 3.857 125.146 121.300 -0.017 0.000 2.883 161 W HA 0.423 5.083 4.660 -0.000 0.000 0.335 161 W C -0.319 176.195 176.519 -0.008 0.000 1.083 161 W CA -0.487 56.871 57.345 0.022 0.000 1.233 161 W CB 1.085 30.575 29.460 0.050 0.000 1.412 161 W HN 0.393 nan 8.180 nan 0.000 0.490 162 H N 2.132 121.352 119.070 0.251 0.000 2.848 162 H HA 0.362 4.918 4.556 -0.000 0.000 0.317 162 H C 0.190 175.639 175.328 0.200 0.000 1.046 162 H CA 0.094 56.245 56.048 0.173 0.000 1.470 162 H CB 0.868 30.699 29.762 0.115 0.000 1.483 162 H HN 0.509 nan 8.280 nan 0.000 0.548 163 A N 5.638 128.601 122.820 0.239 0.000 2.409 163 A HA 0.420 4.739 4.320 -0.000 0.000 0.267 163 A C 0.150 177.823 177.584 0.150 0.000 1.127 163 A CA -0.399 51.742 52.037 0.173 0.000 0.795 163 A CB 0.079 19.154 19.000 0.125 0.000 1.061 163 A HN 0.630 nan 8.150 nan 0.000 0.502 164 L N 1.425 122.723 121.223 0.125 0.000 2.260 164 L HA 0.765 5.105 4.340 -0.000 0.000 0.265 164 L C 0.662 177.579 176.870 0.078 0.000 1.015 164 L CA -0.891 54.004 54.840 0.091 0.000 0.826 164 L CB 2.153 44.261 42.059 0.083 0.000 1.373 164 L HN 0.789 nan 8.230 nan 0.000 0.450 165 T N -2.951 111.654 114.554 0.084 0.000 2.907 165 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 165 T C -2.849 171.999 174.700 0.246 0.000 1.066 165 T CA -2.260 59.925 62.100 0.141 0.000 1.012 165 T CB 1.953 70.872 68.868 0.086 0.000 1.184 165 T HN 0.175 nan 8.240 nan 0.000 0.522 166 P HA 0.257 nan 4.420 nan 0.000 0.272 166 P C -0.828 176.498 177.300 0.043 0.000 1.230 166 P CA -0.429 62.764 63.100 0.155 0.000 0.788 166 P CB 0.294 31.986 31.700 -0.014 0.000 0.949 167 Q N 0.928 120.749 119.800 0.034 0.000 2.322 167 Q HA 0.483 4.823 4.340 -0.000 0.000 0.265 167 Q C -1.334 174.492 176.000 -0.291 0.000 0.985 167 Q CA -0.446 55.277 55.803 -0.132 0.000 0.849 167 Q CB 1.466 30.259 28.738 0.092 0.000 1.274 167 Q HN 0.348 nan 8.270 nan 0.000 0.449 168 F N 4.140 123.615 119.950 -0.792 0.000 2.403 168 F HA 0.544 5.071 4.527 -0.000 0.000 0.355 168 F C -1.696 173.775 175.800 -0.548 0.000 1.119 168 F CA -1.327 56.407 58.000 -0.445 0.000 1.007 168 F CB 0.476 39.346 39.000 -0.216 0.000 1.194 168 F HN 0.434 nan 8.300 nan 0.000 0.443 169 F N 5.308 125.233 119.950 -0.042 0.000 2.588 169 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 169 F C -2.345 172.992 175.800 -0.772 0.000 1.069 169 F CA -2.606 55.210 58.000 -0.307 0.000 0.931 169 F CB 1.778 40.647 39.000 -0.218 0.000 1.260 169 F HN 0.272 nan 8.300 nan 0.000 0.465 170 P HA 0.071 nan 4.420 nan 0.000 0.267 170 P C 0.545 177.473 177.300 -0.620 0.000 1.205 170 P CA -0.142 62.086 63.100 -1.454 0.000 0.765 170 P CB 0.779 31.716 31.700 -1.272 0.000 0.828 171 R N 3.889 124.132 120.500 -0.428 0.000 2.096 171 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 171 R C 1.616 177.815 176.300 -0.169 0.000 1.139 171 R CA 2.080 58.061 56.100 -0.198 0.000 0.952 171 R CB -0.465 29.764 30.300 -0.118 0.000 0.854 171 R HN 0.533 nan 8.270 nan 0.000 0.436 172 E N 0.060 120.134 120.200 -0.210 0.000 2.013 172 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 172 E C 2.063 178.568 176.600 -0.159 0.000 1.018 172 E CA 1.796 58.102 56.400 -0.156 0.000 0.834 172 E CB -0.272 29.329 29.700 -0.165 0.000 0.770 172 E HN 0.189 nan 8.360 nan 0.000 0.459 173 L N 0.822 121.879 121.223 -0.277 0.000 2.043 173 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 173 L C 2.272 178.937 176.870 -0.341 0.000 1.075 173 L CA 1.503 56.122 54.840 -0.368 0.000 0.752 173 L CB -0.667 41.074 42.059 -0.529 0.000 0.891 173 L HN 0.285 nan 8.230 nan 0.000 0.432 174 L N -0.760 120.289 121.223 -0.290 0.000 2.017 174 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 174 L C 2.664 179.438 176.870 -0.160 0.000 1.073 174 L CA 2.267 56.955 54.840 -0.253 0.000 0.745 174 L CB -1.187 40.795 42.059 -0.128 0.000 0.894 174 L HN 0.569 nan 8.230 nan 0.000 0.432 175 H N -0.577 118.395 119.070 -0.164 0.000 2.289 175 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 175 H C 1.602 176.863 175.328 -0.112 0.000 1.091 175 H CA 2.251 58.229 56.048 -0.116 0.000 1.274 175 H CB 0.072 29.775 29.762 -0.098 0.000 1.364 175 H HN 0.418 nan 8.280 nan 0.000 0.490 176 D N 0.090 120.397 120.400 -0.155 0.000 2.097 176 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 176 D C 2.605 178.802 176.300 -0.173 0.000 0.984 176 D CA 1.264 55.167 54.000 -0.163 0.000 0.826 176 D CB -0.830 39.934 40.800 -0.061 0.000 0.973 176 D HN 0.392 nan 8.370 nan 0.000 0.460 177 C N 0.580 119.774 119.300 -0.176 0.000 2.435 177 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 177 C C 2.927 177.843 174.990 -0.125 0.000 1.321 177 C CA -0.024 58.923 59.018 -0.119 0.000 1.752 177 C CB -1.062 26.578 27.740 -0.166 0.000 1.959 177 C HN 0.315 nan 8.230 nan 0.000 0.500 178 L N 0.443 121.554 121.223 -0.186 0.000 2.056 178 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 178 L C 2.755 179.517 176.870 -0.180 0.000 1.078 178 L CA 1.559 56.295 54.840 -0.173 0.000 0.749 178 L CB -0.980 40.976 42.059 -0.171 0.000 0.901 178 L HN 0.344 nan 8.230 nan 0.000 0.433 179 T N -0.624 113.778 114.554 -0.254 0.000 2.643 179 T HA -0.263 4.087 4.350 -0.000 0.000 0.264 179 T C 1.925 176.544 174.700 -0.134 0.000 1.045 179 T CA 1.783 63.737 62.100 -0.244 0.000 1.155 179 T CB -0.259 68.379 68.868 -0.383 0.000 0.863 179 T HN 0.267 nan 8.240 nan 0.000 0.420 180 R N 1.321 121.765 120.500 -0.093 0.000 2.159 180 R HA 0.009 4.349 4.340 -0.000 0.000 0.237 180 R C 2.135 178.446 176.300 0.018 0.000 1.131 180 R CA 1.493 57.587 56.100 -0.011 0.000 0.982 180 R CB -0.355 29.964 30.300 0.032 0.000 0.868 180 R HN 0.360 nan 8.270 nan 0.000 0.453 181 A N 0.194 122.984 122.820 -0.048 0.000 2.030 181 A HA 0.138 4.458 4.320 -0.000 0.000 0.215 181 A C 2.019 179.467 177.584 -0.226 0.000 1.164 181 A CA 0.352 52.274 52.037 -0.193 0.000 0.697 181 A CB -0.071 18.803 19.000 -0.209 0.000 0.827 181 A HN 0.341 nan 8.150 nan 0.000 0.457 182 L N -0.531 120.604 121.223 -0.146 0.000 2.127 182 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 182 L C 2.052 178.866 176.870 -0.094 0.000 1.080 182 L CA 0.870 55.636 54.840 -0.123 0.000 0.768 182 L CB -0.503 41.494 42.059 -0.104 0.000 0.924 182 L HN 0.322 nan 8.230 nan 0.000 0.444 183 N N 0.478 119.133 118.700 -0.074 0.000 2.094 183 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 183 N C 1.517 177.006 175.510 -0.036 0.000 1.023 183 N CA 1.377 54.400 53.050 -0.046 0.000 0.857 183 N CB -0.148 38.319 38.487 -0.032 0.000 1.013 183 N HN 0.299 nan 8.380 nan 0.000 0.426 184 E N -0.921 119.255 120.200 -0.039 0.000 2.489 184 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 184 E C 0.609 177.167 176.600 -0.071 0.000 1.057 184 E CA 0.188 56.581 56.400 -0.012 0.000 0.866 184 E CB -0.024 29.731 29.700 0.091 0.000 0.916 184 E HN 0.396 nan 8.360 nan 0.000 0.500 185 G N 0.716 109.444 108.800 -0.120 0.000 2.160 185 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.251 185 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.251 185 G C 0.393 175.169 174.900 -0.205 0.000 1.008 185 G CA 0.086 45.109 45.100 -0.129 0.000 0.724 185 G HN 0.502 nan 8.290 nan 0.000 0.514 186 A N -0.266 122.309 122.820 -0.409 0.000 2.547 186 A HA 0.501 4.821 4.320 -0.000 0.000 0.233 186 A C 1.017 178.414 177.584 -0.312 0.000 1.067 186 A CA 1.380 53.047 52.037 -0.617 0.000 0.763 186 A CB 0.208 18.428 19.000 -1.300 0.000 1.007 186 A HN 0.942 nan 8.150 nan 0.000 0.506 187 T N 2.936 117.368 114.554 -0.204 0.000 2.743 187 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 187 T C 0.084 174.722 174.700 -0.104 0.000 0.908 187 T CA 0.627 62.663 62.100 -0.108 0.000 1.092 187 T CB -0.594 68.248 68.868 -0.044 0.000 0.882 187 T HN 0.373 nan 8.240 nan 0.000 0.531 188 I N 3.838 124.348 120.570 -0.099 0.000 2.336 188 I HA 0.229 4.398 4.170 -0.000 0.000 0.292 188 I C 1.575 177.668 176.117 -0.039 0.000 0.991 188 I CA -0.419 60.835 61.300 -0.077 0.000 1.227 188 I CB 1.834 39.777 38.000 -0.096 0.000 1.366 188 I HN 0.727 nan 8.210 nan 0.000 0.466 189 T N 0.960 115.504 114.554 -0.016 0.000 3.234 189 T HA 0.163 4.513 4.350 -0.000 0.000 0.235 189 T C 0.213 174.918 174.700 0.008 0.000 0.971 189 T CA -0.009 62.092 62.100 0.000 0.000 1.292 189 T CB 0.095 68.972 68.868 0.016 0.000 0.994 189 T HN 0.569 nan 8.240 nan 0.000 0.412 190 D N 0.352 120.766 120.400 0.024 0.000 2.497 190 D HA 0.424 5.064 4.640 -0.000 0.000 0.243 190 D C 0.617 176.941 176.300 0.040 0.000 1.039 190 D CA -0.733 53.293 54.000 0.044 0.000 1.052 190 D CB 1.094 41.939 40.800 0.074 0.000 1.344 190 D HN -0.002 nan 8.370 nan 0.000 0.553 191 E N 0.176 120.425 120.200 0.080 0.000 2.085 191 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 191 E C 1.963 178.502 176.600 -0.102 0.000 0.994 191 E CA 2.250 58.664 56.400 0.024 0.000 0.801 191 E CB -0.693 29.129 29.700 0.203 0.000 0.743 191 E HN 0.573 nan 8.360 nan 0.000 0.453 192 A N 0.804 123.688 122.820 0.107 0.000 1.940 192 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 192 A C 2.301 179.892 177.584 0.012 0.000 1.176 192 A CA 2.188 54.278 52.037 0.088 0.000 0.631 192 A CB -0.938 18.234 19.000 0.286 0.000 0.814 192 A HN 0.354 nan 8.150 nan 0.000 0.446 193 S N -0.131 115.590 115.700 0.035 0.000 2.469 193 S HA 0.108 4.578 4.470 -0.000 0.000 0.238 193 S C 1.881 176.497 174.600 0.026 0.000 0.998 193 S CA 1.207 59.431 58.200 0.041 0.000 0.957 193 S CB -0.458 62.766 63.200 0.039 0.000 0.764 193 S HN 0.872 nan 8.310 nan 0.000 0.514 194 A N 1.682 124.477 122.820 -0.042 0.000 1.970 194 A HA 0.265 4.585 4.320 -0.000 0.000 0.216 194 A C 2.271 179.838 177.584 -0.028 0.000 1.170 194 A CA 0.806 52.811 52.037 -0.053 0.000 0.645 194 A CB -0.501 18.424 19.000 -0.126 0.000 0.816 194 A HN 0.506 nan 8.150 nan 0.000 0.447 195 L N -0.326 120.831 121.223 -0.110 0.000 2.044 195 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 195 L C 2.436 179.366 176.870 0.099 0.000 1.075 195 L CA 1.950 56.745 54.840 -0.075 0.000 0.747 195 L CB -1.302 40.630 42.059 -0.212 0.000 0.903 195 L HN 0.525 nan 8.230 nan 0.000 0.435 196 E N -0.755 119.502 120.200 0.095 0.000 2.051 196 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 196 E C 2.048 178.714 176.600 0.110 0.000 0.991 196 E CA 1.502 57.976 56.400 0.124 0.000 0.799 196 E CB -0.361 29.423 29.700 0.139 0.000 0.748 196 E HN 0.386 nan 8.360 nan 0.000 0.449 197 Y N 0.763 121.071 120.300 0.014 0.000 2.151 197 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 197 Y C 1.743 177.640 175.900 -0.005 0.000 1.166 197 Y CA 1.161 59.262 58.100 0.000 0.000 1.163 197 Y CB -0.179 38.274 38.460 -0.011 0.000 0.974 197 Y HN 0.044 nan 8.280 nan 0.000 0.511 198 C N 1.291 120.654 119.300 0.104 0.000 2.507 198 C HA 0.290 4.750 4.460 -0.000 0.000 0.301 198 C C 1.777 176.709 174.990 -0.098 0.000 1.351 198 C CA 0.839 59.885 59.018 0.048 0.000 1.650 198 C CB -1.716 26.167 27.740 0.238 0.000 1.676 198 C HN 0.931 nan 8.230 nan 0.000 0.594 199 G N 0.183 108.864 108.800 -0.197 0.000 2.176 199 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 199 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 199 G C -0.179 174.301 174.900 -0.701 0.000 1.024 199 G CA -0.201 44.667 45.100 -0.387 0.000 0.755 199 G HN 0.507 nan 8.290 nan 0.000 0.507 200 F N -0.531 119.198 119.950 -0.370 0.000 2.470 200 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 200 F C 0.861 176.432 175.800 -0.383 0.000 1.072 200 F CA -0.735 57.026 58.000 -0.398 0.000 0.989 200 F CB 1.547 40.424 39.000 -0.205 0.000 1.193 200 F HN 0.124 nan 8.300 nan 0.000 0.481 201 H N 1.355 120.545 119.070 0.200 0.000 2.675 201 H HA 0.306 4.862 4.556 -0.000 0.000 0.258 201 H C -2.449 172.952 175.328 0.122 0.000 1.271 201 H CA -2.005 54.111 56.048 0.115 0.000 1.462 201 H CB 0.296 30.092 29.762 0.055 0.000 1.467 201 H HN 0.262 nan 8.280 nan 0.000 0.501 202 P HA 0.034 nan 4.420 nan 0.000 0.275 202 P C -0.072 177.306 177.300 0.130 0.000 1.228 202 P CA -0.683 62.555 63.100 0.230 0.000 0.786 202 P CB 0.992 32.901 31.700 0.348 0.000 0.927 203 Q N 1.356 121.211 119.800 0.092 0.000 2.392 203 Q HA 0.235 4.575 4.340 -0.000 0.000 0.262 203 Q C -1.007 174.933 176.000 -0.099 0.000 1.003 203 Q CA 0.295 56.096 55.803 -0.002 0.000 0.888 203 Q CB 0.125 28.871 28.738 0.013 0.000 1.260 203 Q HN 0.352 nan 8.270 nan 0.000 0.435 204 L N 3.867 124.941 121.223 -0.248 0.000 2.262 204 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 204 L C -1.062 175.577 176.870 -0.385 0.000 1.035 204 L CA -0.730 53.828 54.840 -0.469 0.000 0.820 204 L CB 1.327 42.755 42.059 -1.052 0.000 1.204 204 L HN 0.405 nan 8.230 nan 0.000 0.424 205 V N 3.262 123.046 119.914 -0.217 0.000 2.350 205 V HA 0.171 4.291 4.120 -0.000 0.000 0.276 205 V C 0.302 176.392 176.094 -0.007 0.000 1.028 205 V CA -0.700 61.545 62.300 -0.092 0.000 0.860 205 V CB 1.493 33.282 31.823 -0.055 0.000 0.990 205 V HN 0.710 nan 8.190 nan 0.000 0.453 206 E N 3.831 124.094 120.200 0.105 0.000 2.324 206 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 206 E C 0.310 176.998 176.600 0.146 0.000 1.028 206 E CA 0.004 56.567 56.400 0.273 0.000 0.890 206 E CB 0.854 30.768 29.700 0.356 0.000 1.004 206 E HN 0.820 nan 8.360 nan 0.000 0.431 207 G N 3.744 112.626 108.800 0.138 0.000 2.788 207 G HA2 0.403 4.363 3.960 -0.000 0.000 0.293 207 G HA3 0.403 4.363 3.960 -0.000 0.000 0.293 207 G C -0.863 174.069 174.900 0.053 0.000 1.305 207 G CA -1.002 44.139 45.100 0.069 0.000 1.005 207 G HN 0.562 nan 8.290 nan 0.000 0.496 208 R N -0.564 119.951 120.500 0.024 0.000 2.643 208 R HA 0.383 4.723 4.340 -0.000 0.000 0.270 208 R C 1.167 177.433 176.300 -0.055 0.000 1.061 208 R CA 0.293 56.391 56.100 -0.004 0.000 1.107 208 R CB 0.946 31.264 30.300 0.029 0.000 0.999 208 R HN 0.483 nan 8.270 nan 0.000 0.460 209 A N 1.936 124.708 122.820 -0.081 0.000 2.206 209 A HA -0.111 4.209 4.320 -0.000 0.000 0.211 209 A C 1.062 178.530 177.584 -0.193 0.000 1.158 209 A CA 1.016 52.982 52.037 -0.118 0.000 0.761 209 A CB -0.259 18.681 19.000 -0.101 0.000 0.801 209 A HN 0.856 nan 8.150 nan 0.000 0.473 210 D N -0.493 119.707 120.400 -0.332 0.000 2.363 210 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 210 D C 0.393 176.402 176.300 -0.485 0.000 1.020 210 D CA -0.006 53.535 54.000 -0.765 0.000 0.892 210 D CB -0.730 39.260 40.800 -1.351 0.000 0.900 210 D HN 0.183 nan 8.370 nan 0.000 0.531 211 N N 1.261 119.799 118.700 -0.270 0.000 2.892 211 N HA 0.057 4.797 4.740 -0.000 0.000 0.300 211 N C -0.123 175.344 175.510 -0.071 0.000 1.211 211 N CA -0.211 52.740 53.050 -0.165 0.000 1.158 211 N CB -0.691 37.731 38.487 -0.108 0.000 1.455 211 N HN 0.461 nan 8.380 nan 0.000 0.524 212 I N -2.031 118.523 120.570 -0.026 0.000 2.793 212 I HA 0.497 4.667 4.170 -0.000 0.000 0.313 212 I C 0.177 176.312 176.117 0.030 0.000 0.998 212 I CA -1.093 60.225 61.300 0.031 0.000 1.140 212 I CB 1.360 39.429 38.000 0.114 0.000 1.327 212 I HN -0.084 nan 8.210 nan 0.000 0.491 213 K N 2.929 123.346 120.400 0.027 0.000 2.211 213 K HA 0.491 4.811 4.320 -0.000 0.000 0.275 213 K C -1.300 175.314 176.600 0.023 0.000 1.024 213 K CA -0.659 55.635 56.287 0.011 0.000 0.887 213 K CB 1.648 34.151 32.500 0.005 0.000 1.084 213 K HN 0.594 nan 8.250 nan 0.000 0.463 214 V N 5.259 125.184 119.914 0.018 0.000 2.353 214 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 214 V C 0.912 177.014 176.094 0.014 0.000 1.049 214 V CA 0.057 62.372 62.300 0.024 0.000 0.896 214 V CB 0.533 32.376 31.823 0.033 0.000 1.025 214 V HN 1.103 nan 8.190 nan 0.000 0.475 215 T N 2.547 117.111 114.554 0.018 0.000 3.429 215 T HA 0.254 4.604 4.350 -0.000 0.000 0.212 215 T C 0.964 175.675 174.700 0.019 0.000 0.980 215 T CA -0.471 61.637 62.100 0.014 0.000 1.201 215 T CB 0.018 68.893 68.868 0.012 0.000 1.289 215 T HN 0.348 nan 8.240 nan 0.000 0.346 216 R N 2.449 122.961 120.500 0.020 0.000 2.890 216 R HA 0.122 4.462 4.340 -0.000 0.000 0.271 216 R C -1.756 174.556 176.300 0.020 0.000 0.983 216 R CA -0.314 55.797 56.100 0.019 0.000 1.145 216 R CB 0.023 30.334 30.300 0.018 0.000 1.050 216 R HN 0.315 nan 8.270 nan 0.000 0.465 217 P HA -0.130 nan 4.420 nan 0.000 0.217 217 P C 0.369 177.678 177.300 0.014 0.000 1.154 217 P CA 1.054 64.164 63.100 0.018 0.000 0.841 217 P CB -0.008 31.701 31.700 0.015 0.000 0.790 218 E N -0.047 120.158 120.200 0.009 0.000 2.409 218 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 218 E C 0.691 177.293 176.600 0.003 0.000 1.024 218 E CA 0.992 57.392 56.400 0.001 0.000 0.861 218 E CB -0.917 28.780 29.700 -0.005 0.000 0.788 218 E HN 0.178 nan 8.360 nan 0.000 0.521 219 D N 0.989 121.397 120.400 0.014 0.000 2.178 219 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 219 D C 1.836 178.150 176.300 0.025 0.000 0.980 219 D CA 0.520 54.534 54.000 0.023 0.000 0.842 219 D CB -0.094 40.724 40.800 0.030 0.000 0.948 219 D HN 0.201 nan 8.370 nan 0.000 0.472 220 L N 0.497 121.734 121.223 0.023 0.000 2.056 220 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 220 L C 2.060 178.944 176.870 0.023 0.000 1.078 220 L CA 1.531 56.389 54.840 0.030 0.000 0.749 220 L CB -0.637 41.443 42.059 0.035 0.000 0.901 220 L HN -0.029 nan 8.230 nan 0.000 0.433 221 A N -1.019 121.807 122.820 0.009 0.000 1.929 221 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 221 A C 2.170 179.749 177.584 -0.007 0.000 1.176 221 A CA 1.497 53.536 52.037 0.003 0.000 0.628 221 A CB -0.865 18.127 19.000 -0.014 0.000 0.816 221 A HN 0.431 nan 8.150 nan 0.000 0.444 222 L N -0.017 121.183 121.223 -0.038 0.000 2.042 222 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 222 L C 2.622 179.443 176.870 -0.082 0.000 1.076 222 L CA 2.177 56.954 54.840 -0.105 0.000 0.749 222 L CB -0.846 41.143 42.059 -0.116 0.000 0.893 222 L HN 0.341 nan 8.230 nan 0.000 0.432 223 A N -0.843 121.993 122.820 0.026 0.000 1.902 223 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 223 A C 2.318 179.929 177.584 0.044 0.000 1.181 223 A CA 1.733 53.821 52.037 0.085 0.000 0.623 223 A CB -0.759 18.277 19.000 0.059 0.000 0.818 223 A HN 0.622 nan 8.150 nan 0.000 0.443 224 E N -1.175 119.041 120.200 0.026 0.000 2.058 224 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 224 E C 1.765 178.396 176.600 0.051 0.000 0.997 224 E CA 1.589 58.003 56.400 0.023 0.000 0.801 224 E CB -0.315 29.410 29.700 0.041 0.000 0.746 224 E HN 0.588 nan 8.360 nan 0.000 0.450 225 F N 0.363 120.258 119.950 -0.092 0.000 2.095 225 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 225 F C 1.775 177.565 175.800 -0.017 0.000 1.104 225 F CA 1.728 59.663 58.000 -0.109 0.000 1.232 225 F CB -0.642 38.217 39.000 -0.235 0.000 0.987 225 F HN 0.118 nan 8.300 nan 0.000 0.475 226 Y N -0.303 119.886 120.300 -0.184 0.000 2.220 226 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 226 Y C 2.447 178.235 175.900 -0.187 0.000 1.129 226 Y CA 0.742 58.681 58.100 -0.268 0.000 1.161 226 Y CB -0.281 38.140 38.460 -0.065 0.000 0.997 226 Y HN 0.048 nan 8.280 nan 0.000 0.522 227 L N -0.591 120.649 121.223 0.028 0.000 2.083 227 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 227 L C 2.280 179.125 176.870 -0.041 0.000 1.083 227 L CA 1.549 56.373 54.840 -0.027 0.000 0.752 227 L CB -0.609 41.381 42.059 -0.114 0.000 0.899 227 L HN 0.240 nan 8.230 nan 0.000 0.433 228 T N -1.031 113.480 114.554 -0.072 0.000 2.812 228 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 228 T C 1.061 175.697 174.700 -0.107 0.000 1.042 228 T CA 0.253 62.312 62.100 -0.068 0.000 1.140 228 T CB -0.299 68.549 68.868 -0.033 0.000 0.870 228 T HN 0.394 nan 8.240 nan 0.000 0.445 229 R N 0.000 120.370 120.500 -0.216 0.000 2.786 229 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 229 R CA 0.000 55.976 56.100 -0.206 0.000 0.921 229 R CB 0.000 30.162 30.300 -0.229 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535