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 1bog_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDQLQQSGAE LVRPGASVKL ScKALGYIFT DYEIHWVKQT PVHGLEWIGG DATA SEQUENCE IHPGSSGTAY NQKFKGKATL TADKSSTTAF MELSSLTSED SAVYYcTRKD DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLVPVCGGT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPALLQ SGLYTLSSSV TVTSNTWPSQ TITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.882 176.000 -0.196 0.000 1.003 1 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 1 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 2 D N 1.105 121.402 120.400 -0.171 0.000 2.125 2 D HA 0.074 4.714 4.640 -0.000 0.000 0.266 2 D C 0.588 176.553 176.300 -0.557 0.000 1.124 2 D CA 1.196 55.024 54.000 -0.286 0.000 0.913 2 D CB 0.476 41.217 40.800 -0.097 0.000 0.964 2 D HN 0.162 nan 8.370 nan 0.000 0.370 3 Q N -0.812 118.831 119.800 -0.261 0.000 2.575 3 Q HA 0.443 4.783 4.340 -0.000 0.000 0.290 3 Q C -1.939 174.037 176.000 -0.040 0.000 0.963 3 Q CA -0.806 54.868 55.803 -0.216 0.000 0.783 3 Q CB 1.025 29.666 28.738 -0.162 0.000 1.467 3 Q HN 0.214 nan 8.270 nan 0.000 0.402 4 L N 1.652 122.859 121.223 -0.027 0.000 2.313 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.283 4 L C -0.686 176.183 176.870 -0.003 0.000 1.013 4 L CA -0.541 54.301 54.840 0.004 0.000 0.816 4 L CB 1.954 44.016 42.059 0.005 0.000 1.236 4 L HN 0.645 nan 8.230 nan 0.000 0.419 5 Q N 3.354 123.145 119.800 -0.016 0.000 2.333 5 Q HA 0.393 4.733 4.340 -0.000 0.000 0.268 5 Q C -1.186 174.820 176.000 0.010 0.000 1.007 5 Q CA -0.549 55.253 55.803 -0.003 0.000 0.810 5 Q CB 2.471 31.197 28.738 -0.020 0.000 1.264 5 Q HN 0.515 nan 8.270 nan 0.000 0.452 6 Q N 0.861 120.691 119.800 0.051 0.000 2.235 6 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 6 Q C -0.287 175.765 176.000 0.087 0.000 0.951 6 Q CA -0.662 55.196 55.803 0.091 0.000 0.890 6 Q CB 1.754 30.578 28.738 0.144 0.000 1.279 6 Q HN 0.661 nan 8.270 nan 0.000 0.444 7 S N 0.326 116.089 115.700 0.104 0.000 2.572 7 S HA 0.210 4.680 4.470 -0.000 0.000 0.267 7 S C 0.586 175.236 174.600 0.083 0.000 1.361 7 S CA -0.481 57.772 58.200 0.089 0.000 1.009 7 S CB 0.206 63.468 63.200 0.103 0.000 0.888 7 S HN 0.724 nan 8.310 nan 0.000 0.553 8 G N -0.355 108.483 108.800 0.063 0.000 2.651 8 G HA2 0.495 4.455 3.960 -0.000 0.000 0.260 8 G HA3 0.495 4.455 3.960 -0.000 0.000 0.260 8 G C 0.152 175.086 174.900 0.056 0.000 1.216 8 G CA -0.552 44.580 45.100 0.053 0.000 0.913 8 G HN 1.204 nan 8.290 nan 0.000 0.535 9 A N -0.113 122.735 122.820 0.046 0.000 2.580 9 A HA 0.328 4.648 4.320 -0.000 0.000 0.244 9 A C 0.371 177.985 177.584 0.049 0.000 1.045 9 A CA 0.652 52.717 52.037 0.046 0.000 0.761 9 A CB 0.008 19.023 19.000 0.025 0.000 0.962 9 A HN 0.632 nan 8.150 nan 0.000 0.512 10 E N 1.715 121.953 120.200 0.063 0.000 2.145 10 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 10 E C -1.049 175.598 176.600 0.077 0.000 0.906 10 E CA -0.333 56.103 56.400 0.060 0.000 0.761 10 E CB 1.224 30.954 29.700 0.051 0.000 1.116 10 E HN 0.603 nan 8.360 nan 0.000 0.408 11 L N 6.730 128.001 121.223 0.080 0.000 2.287 11 L HA 0.444 4.784 4.340 -0.000 0.000 0.280 11 L C -0.810 176.123 176.870 0.106 0.000 1.055 11 L CA -0.707 54.203 54.840 0.116 0.000 0.863 11 L CB 0.349 42.487 42.059 0.132 0.000 1.245 11 L HN 0.490 nan 8.230 nan 0.000 0.432 12 V N 1.995 121.967 119.914 0.097 0.000 2.994 12 V HA 0.669 4.789 4.120 -0.000 0.000 0.318 12 V C -0.222 175.912 176.094 0.067 0.000 1.085 12 V CA -1.111 61.231 62.300 0.070 0.000 0.998 12 V CB 1.826 33.674 31.823 0.042 0.000 1.063 12 V HN 0.560 nan 8.190 nan 0.000 0.447 13 R N 1.937 122.462 120.500 0.042 0.000 2.441 13 R HA 0.491 4.831 4.340 -0.000 0.000 0.284 13 R C -2.651 173.658 176.300 0.015 0.000 1.070 13 R CA -2.614 53.500 56.100 0.024 0.000 1.047 13 R CB 0.010 30.319 30.300 0.015 0.000 1.016 13 R HN 0.577 nan 8.270 nan 0.000 0.477 14 P HA 0.007 nan 4.420 nan 0.000 0.264 14 P C 0.754 178.053 177.300 -0.002 0.000 1.183 14 P CA 0.876 63.978 63.100 0.004 0.000 0.763 14 P CB 0.449 32.147 31.700 -0.004 0.000 0.807 15 G N 1.253 110.052 108.800 -0.003 0.000 2.225 15 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 15 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 15 G C 0.517 175.410 174.900 -0.011 0.000 0.988 15 G CA 0.166 45.261 45.100 -0.009 0.000 0.625 15 G HN 0.857 nan 8.290 nan 0.000 0.527 16 A N -0.386 122.431 122.820 -0.006 0.000 2.250 16 A HA 0.871 5.191 4.320 -0.000 0.000 0.283 16 A C 0.656 178.229 177.584 -0.018 0.000 1.206 16 A CA 0.862 52.892 52.037 -0.010 0.000 0.840 16 A CB 0.823 19.821 19.000 -0.003 0.000 1.220 16 A HN 1.054 nan 8.150 nan 0.000 0.505 17 S N -1.894 113.791 115.700 -0.025 0.000 2.566 17 S HA 0.661 5.130 4.470 -0.000 0.000 0.298 17 S C -0.780 173.793 174.600 -0.045 0.000 1.083 17 S CA -0.136 58.039 58.200 -0.041 0.000 0.978 17 S CB 1.516 64.688 63.200 -0.047 0.000 1.073 17 S HN 1.496 nan 8.310 nan 0.000 0.491 18 V N 0.836 120.709 119.914 -0.069 0.000 2.876 18 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 18 V C -1.043 174.986 176.094 -0.108 0.000 1.085 18 V CA -1.051 61.205 62.300 -0.075 0.000 0.945 18 V CB 1.722 33.496 31.823 -0.081 0.000 1.017 18 V HN 0.778 nan 8.190 nan 0.000 0.428 19 K N 3.772 124.126 120.400 -0.077 0.000 2.425 19 K HA 0.709 5.029 4.320 -0.000 0.000 0.259 19 K C -1.244 175.350 176.600 -0.010 0.000 0.978 19 K CA -0.527 55.719 56.287 -0.068 0.000 0.883 19 K CB 1.200 33.668 32.500 -0.053 0.000 1.110 19 K HN 0.870 nan 8.250 nan 0.000 0.436 20 L N 3.115 124.296 121.223 -0.070 0.000 2.325 20 L HA 0.483 4.823 4.340 -0.000 0.000 0.279 20 L C 0.047 177.034 176.870 0.194 0.000 1.054 20 L CA -0.867 53.989 54.840 0.027 0.000 0.804 20 L CB 1.740 43.770 42.059 -0.049 0.000 1.200 20 L HN 0.733 nan 8.230 nan 0.000 0.436 21 S N 0.655 116.500 115.700 0.242 0.000 2.537 21 S HA 0.539 5.009 4.470 -0.000 0.000 0.301 21 S C -0.748 173.942 174.600 0.150 0.000 1.092 21 S CA -0.794 57.478 58.200 0.119 0.000 1.048 21 S CB 1.869 65.066 63.200 -0.005 0.000 1.053 21 S HN 0.702 nan 8.310 nan 0.000 0.501 22 c N 3.740 122.356 118.600 0.027 0.000 2.455 22 c HA 0.547 5.117 4.570 -0.000 0.000 0.321 22 c C -0.278 173.729 174.090 -0.138 0.000 1.102 22 c CA -0.602 55.707 56.329 -0.033 0.000 1.413 22 c CB -0.441 41.986 42.510 -0.138 0.000 1.952 22 c HN 1.044 nan 8.230 nan 0.000 0.428 23 K N 4.191 124.512 120.400 -0.133 0.000 2.276 23 K HA 0.586 4.906 4.320 -0.000 0.000 0.285 23 K C 0.087 176.599 176.600 -0.146 0.000 1.062 23 K CA 0.012 56.188 56.287 -0.185 0.000 0.918 23 K CB 0.956 33.364 32.500 -0.153 0.000 1.055 23 K HN 0.840 nan 8.250 nan 0.000 0.477 24 A N 5.895 128.583 122.820 -0.220 0.000 2.276 24 A HA 0.461 4.781 4.320 -0.000 0.000 0.300 24 A C -0.719 176.728 177.584 -0.228 0.000 1.235 24 A CA -0.619 51.343 52.037 -0.126 0.000 0.867 24 A CB 0.229 19.214 19.000 -0.025 0.000 1.137 24 A HN 0.738 nan 8.150 nan 0.000 0.527 25 L N 1.829 122.988 121.223 -0.108 0.000 2.362 25 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 25 L C 1.083 177.940 176.870 -0.022 0.000 1.002 25 L CA -0.053 54.727 54.840 -0.099 0.000 0.818 25 L CB 2.078 44.094 42.059 -0.072 0.000 1.298 25 L HN 1.159 nan 8.230 nan 0.000 0.420 26 G N 2.074 110.855 108.800 -0.033 0.000 2.147 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 26 G C -0.544 174.451 174.900 0.160 0.000 1.005 26 G CA 0.666 45.789 45.100 0.038 0.000 0.713 26 G HN 0.919 nan 8.290 nan 0.000 0.515 27 Y N -2.907 117.418 120.300 0.041 0.000 2.702 27 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 27 Y C -0.452 175.543 175.900 0.157 0.000 1.203 27 Y CA -2.291 55.869 58.100 0.100 0.000 1.072 27 Y CB 0.646 39.158 38.460 0.088 0.000 1.327 27 Y HN 0.124 nan 8.280 nan 0.000 0.456 28 I N 4.069 124.804 120.570 0.275 0.000 2.406 28 I HA 0.026 4.196 4.170 -0.000 0.000 0.293 28 I C 0.824 177.033 176.117 0.153 0.000 1.101 28 I CA 0.147 61.542 61.300 0.160 0.000 1.334 28 I CB 0.150 38.259 38.000 0.182 0.000 1.421 28 I HN 0.756 nan 8.210 nan 0.000 0.513 29 F N 5.179 124.989 119.950 -0.233 0.000 2.154 29 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 29 F C 2.215 178.024 175.800 0.015 0.000 1.087 29 F CA 1.898 59.768 58.000 -0.217 0.000 1.274 29 F CB -0.249 38.631 39.000 -0.200 0.000 1.009 29 F HN 0.402 nan 8.300 nan 0.000 0.485 30 T N -0.224 114.314 114.554 -0.027 0.000 3.160 30 T HA -0.062 4.288 4.350 -0.000 0.000 0.257 30 T C 1.014 175.687 174.700 -0.046 0.000 1.147 30 T CA 0.960 63.006 62.100 -0.091 0.000 1.064 30 T CB -0.252 68.637 68.868 0.035 0.000 0.949 30 T HN 0.282 nan 8.240 nan 0.000 0.526 31 D N -0.260 120.117 120.400 -0.039 0.000 2.389 31 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 31 D C -0.372 175.658 176.300 -0.451 0.000 1.055 31 D CA 0.318 54.205 54.000 -0.188 0.000 0.856 31 D CB 0.464 41.108 40.800 -0.259 0.000 0.957 31 D HN 0.399 nan 8.370 nan 0.000 0.509 32 Y N 1.276 121.472 120.300 -0.173 0.000 2.376 32 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 32 Y C 0.492 176.173 175.900 -0.365 0.000 0.965 32 Y CA -1.033 56.942 58.100 -0.208 0.000 1.078 32 Y CB 1.264 39.692 38.460 -0.053 0.000 1.193 32 Y HN -0.322 nan 8.280 nan 0.000 0.452 33 E N 3.005 123.092 120.200 -0.189 0.000 2.442 33 E HA 0.144 4.494 4.350 -0.000 0.000 0.262 33 E C -0.874 175.770 176.600 0.073 0.000 1.004 33 E CA 0.347 56.708 56.400 -0.065 0.000 0.928 33 E CB 0.721 30.538 29.700 0.195 0.000 0.937 33 E HN 0.449 nan 8.360 nan 0.000 0.446 34 I N 3.031 123.630 120.570 0.049 0.000 2.378 34 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 34 I C -0.615 175.529 176.117 0.045 0.000 0.992 34 I CA -0.570 60.748 61.300 0.030 0.000 1.154 34 I CB 0.851 38.837 38.000 -0.023 0.000 1.315 34 I HN 0.479 nan 8.210 nan 0.000 0.448 35 H N 4.124 123.097 119.070 -0.161 0.000 2.492 35 H HA 0.398 4.954 4.556 -0.000 0.000 0.345 35 H C -1.469 173.764 175.328 -0.159 0.000 1.136 35 H CA -0.549 55.498 56.048 -0.001 0.000 1.202 35 H CB 1.160 31.015 29.762 0.155 0.000 1.524 35 H HN 0.417 nan 8.280 nan 0.000 0.506 36 W N 2.268 123.629 121.300 0.102 0.000 2.478 36 W HA 0.595 5.255 4.660 -0.000 0.000 0.318 36 W C -0.870 175.710 176.519 0.100 0.000 1.062 36 W CA -0.517 56.870 57.345 0.070 0.000 1.210 36 W CB 1.394 30.833 29.460 -0.035 0.000 1.325 36 W HN 0.216 nan 8.180 nan 0.000 0.496 37 V N 3.449 123.626 119.914 0.440 0.000 2.789 37 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 37 V C -0.482 175.809 176.094 0.328 0.000 1.073 37 V CA -1.590 60.946 62.300 0.394 0.000 0.921 37 V CB 1.952 34.099 31.823 0.540 0.000 1.009 37 V HN 0.400 nan 8.190 nan 0.000 0.426 38 K N 3.197 123.685 120.400 0.147 0.000 2.182 38 K HA 0.631 4.951 4.320 -0.000 0.000 0.262 38 K C -0.951 175.651 176.600 0.003 0.000 0.957 38 K CA -0.535 55.698 56.287 -0.089 0.000 0.842 38 K CB 1.806 34.228 32.500 -0.130 0.000 1.099 38 K HN 0.802 nan 8.250 nan 0.000 0.438 39 Q N 2.515 122.254 119.800 -0.103 0.000 2.304 39 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 39 Q C -1.694 174.294 176.000 -0.020 0.000 1.035 39 Q CA -0.603 55.213 55.803 0.022 0.000 0.781 39 Q CB 1.985 30.799 28.738 0.127 0.000 1.261 39 Q HN 0.794 nan 8.270 nan 0.000 0.444 40 T N 0.867 115.458 114.554 0.062 0.000 2.916 40 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 40 T C -2.379 172.380 174.700 0.100 0.000 1.119 40 T CA -1.631 60.519 62.100 0.082 0.000 1.008 40 T CB 1.497 70.457 68.868 0.153 0.000 1.129 40 T HN 0.315 nan 8.240 nan 0.000 0.480 41 P HA -0.114 nan 4.420 nan 0.000 0.216 41 P C 1.730 179.058 177.300 0.046 0.000 1.153 41 P CA 0.618 63.755 63.100 0.061 0.000 0.858 41 P CB -0.117 31.617 31.700 0.058 0.000 0.789 42 V N -0.346 119.599 119.914 0.052 0.000 2.216 42 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 42 V C 2.100 178.114 176.094 -0.134 0.000 1.044 42 V CA 2.228 64.490 62.300 -0.063 0.000 0.995 42 V CB -1.673 30.084 31.823 -0.111 0.000 0.633 42 V HN 0.167 nan 8.190 nan 0.000 0.446 43 H N -0.133 118.972 119.070 0.059 0.000 2.551 43 H HA 0.404 4.960 4.556 -0.000 0.000 0.266 43 H C 1.328 176.704 175.328 0.080 0.000 0.977 43 H CA 0.570 56.662 56.048 0.073 0.000 1.163 43 H CB -0.288 29.530 29.762 0.094 0.000 1.381 43 H HN 0.634 nan 8.280 nan 0.000 0.581 44 G N 0.450 109.347 108.800 0.163 0.000 2.512 44 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 44 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 44 G C -0.852 174.142 174.900 0.157 0.000 1.199 44 G CA -0.408 44.771 45.100 0.131 0.000 0.941 44 G HN 0.120 nan 8.290 nan 0.000 0.569 45 L N 2.040 123.358 121.223 0.157 0.000 2.289 45 L HA 0.664 5.004 4.340 -0.000 0.000 0.285 45 L C 0.518 177.525 176.870 0.227 0.000 1.049 45 L CA -0.086 54.868 54.840 0.191 0.000 0.804 45 L CB 0.868 43.037 42.059 0.184 0.000 1.195 45 L HN 0.744 nan 8.230 nan 0.000 0.428 46 E N 2.194 122.541 120.200 0.245 0.000 2.314 46 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 46 E C -1.622 175.159 176.600 0.301 0.000 0.884 46 E CA -0.758 55.815 56.400 0.287 0.000 0.753 46 E CB 2.082 31.967 29.700 0.308 0.000 1.213 46 E HN 0.438 nan 8.360 nan 0.000 0.432 47 W N 4.389 125.778 121.300 0.150 0.000 2.311 47 W HA 0.283 4.943 4.660 -0.000 0.000 0.310 47 W C -0.124 176.409 176.519 0.023 0.000 1.274 47 W CA -0.159 57.258 57.345 0.121 0.000 1.215 47 W CB 0.353 29.904 29.460 0.153 0.000 1.227 47 W HN 0.652 nan 8.180 nan 0.000 0.523 48 I N 4.492 124.696 120.570 -0.609 0.000 2.368 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.238 48 I C 1.484 176.967 176.117 -1.056 0.000 1.076 48 I CA 1.102 61.877 61.300 -0.874 0.000 1.397 48 I CB -0.601 36.986 38.000 -0.687 0.000 1.141 48 I HN 0.565 nan 8.210 nan 0.000 0.430 49 G N -0.861 107.204 108.800 -1.226 0.000 2.494 49 G HA2 0.574 4.534 3.960 -0.000 0.000 0.308 49 G HA3 0.574 4.534 3.960 -0.000 0.000 0.308 49 G C -1.438 173.150 174.900 -0.520 0.000 1.263 49 G CA 0.047 44.434 45.100 -1.188 0.000 0.840 49 G HN 0.439 nan 8.290 nan 0.000 0.479 50 G N -1.186 107.367 108.800 -0.412 0.000 2.632 50 G HA2 0.634 4.594 3.960 -0.000 0.000 0.292 50 G HA3 0.634 4.594 3.960 -0.000 0.000 0.292 50 G C -1.947 172.784 174.900 -0.281 0.000 1.465 50 G CA -0.259 44.577 45.100 -0.440 0.000 0.824 50 G HN 1.123 nan 8.290 nan 0.000 0.509 51 I N -0.058 120.428 120.570 -0.140 0.000 2.730 51 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 51 I C -1.157 174.955 176.117 -0.008 0.000 1.089 51 I CA -1.157 60.120 61.300 -0.038 0.000 1.041 51 I CB 2.453 40.471 38.000 0.031 0.000 1.235 51 I HN 0.617 nan 8.210 nan 0.000 0.423 52 H N 7.925 126.968 119.070 -0.045 0.000 2.641 52 H HA 0.396 4.952 4.556 -0.000 0.000 0.295 52 H C -2.256 173.008 175.328 -0.106 0.000 1.070 52 H CA -2.208 53.803 56.048 -0.063 0.000 1.257 52 H CB 1.624 31.362 29.762 -0.040 0.000 1.393 52 H HN 0.354 nan 8.280 nan 0.000 0.464 53 P HA -0.066 nan 4.420 nan 0.000 0.222 53 P C 1.392 178.703 177.300 0.018 0.000 1.147 53 P CA 1.017 64.002 63.100 -0.191 0.000 0.790 53 P CB 0.304 31.465 31.700 -0.898 0.000 0.780 54 G N 0.819 109.775 108.800 0.261 0.000 2.770 54 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.212 54 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.212 54 G C 1.687 176.631 174.900 0.073 0.000 1.357 54 G CA 1.690 46.936 45.100 0.244 0.000 0.837 54 G HN 0.379 nan 8.290 nan 0.000 0.610 55 S N -1.389 114.237 115.700 -0.123 0.000 2.515 55 S HA 0.101 4.571 4.470 -0.000 0.000 0.231 55 S C 1.520 176.102 174.600 -0.029 0.000 0.987 55 S CA 1.413 59.525 58.200 -0.146 0.000 0.936 55 S CB -0.013 63.012 63.200 -0.293 0.000 0.766 55 S HN 0.822 nan 8.310 nan 0.000 0.528 56 S N -0.667 115.060 115.700 0.046 0.000 2.765 56 S HA -0.116 4.354 4.470 -0.000 0.000 0.266 56 S C 0.721 175.352 174.600 0.052 0.000 1.302 56 S CA 0.580 58.815 58.200 0.059 0.000 1.274 56 S CB -2.059 61.169 63.200 0.046 0.000 1.559 56 S HN 1.254 nan 8.310 nan 0.000 0.658 57 G N 1.695 110.519 108.800 0.040 0.000 2.432 57 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 57 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 57 G C 0.030 174.952 174.900 0.036 0.000 1.291 57 G CA 0.861 45.983 45.100 0.036 0.000 0.863 57 G HN 0.961 nan 8.290 nan 0.000 0.560 58 T N -1.657 112.902 114.554 0.009 0.000 2.906 58 T HA 0.790 5.140 4.350 -0.000 0.000 0.295 58 T C -0.439 174.214 174.700 -0.077 0.000 1.061 58 T CA -0.310 61.735 62.100 -0.092 0.000 1.000 58 T CB 2.256 71.039 68.868 -0.143 0.000 1.103 58 T HN 1.509 nan 8.240 nan 0.000 0.486 59 A N 1.291 124.010 122.820 -0.169 0.000 2.475 59 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 59 A C -1.929 175.518 177.584 -0.229 0.000 1.059 59 A CA -0.934 51.114 52.037 0.017 0.000 0.710 59 A CB 1.235 20.377 19.000 0.237 0.000 1.288 59 A HN 0.822 nan 8.150 nan 0.000 0.408 60 Y N 0.537 120.860 120.300 0.038 0.000 2.553 60 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 60 Y C 0.306 176.117 175.900 -0.149 0.000 1.019 60 Y CA -0.816 57.158 58.100 -0.209 0.000 1.032 60 Y CB 1.813 40.219 38.460 -0.091 0.000 1.284 60 Y HN 0.762 nan 8.280 nan 0.000 0.466 61 N N 1.498 120.099 118.700 -0.165 0.000 2.530 61 N HA -0.001 4.739 4.740 -0.000 0.000 0.273 61 N C 0.818 176.471 175.510 0.238 0.000 1.173 61 N CA 0.207 53.377 53.050 0.199 0.000 0.967 61 N CB 1.271 39.903 38.487 0.242 0.000 1.109 61 N HN 0.675 nan 8.380 nan 0.000 0.453 62 Q N 2.519 122.447 119.800 0.213 0.000 2.135 62 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 62 Q C 1.182 177.210 176.000 0.047 0.000 0.981 62 Q CA 1.464 57.338 55.803 0.120 0.000 0.856 62 Q CB -0.198 28.598 28.738 0.097 0.000 0.902 62 Q HN 0.746 nan 8.270 nan 0.000 0.425 63 K N -0.962 119.456 120.400 0.030 0.000 2.360 63 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 63 K C 0.816 177.179 176.600 -0.395 0.000 1.046 63 K CA 0.963 57.134 56.287 -0.194 0.000 0.940 63 K CB 0.029 32.391 32.500 -0.230 0.000 0.748 63 K HN 0.094 nan 8.250 nan 0.000 0.465 64 F N 0.049 119.982 119.950 -0.029 0.000 2.767 64 F HA 0.266 4.793 4.527 -0.000 0.000 0.323 64 F C 0.174 175.888 175.800 -0.142 0.000 1.091 64 F CA -0.593 57.372 58.000 -0.059 0.000 1.192 64 F CB 0.536 39.516 39.000 -0.033 0.000 1.056 64 F HN -0.253 nan 8.300 nan 0.000 0.571 65 K N 0.813 121.191 120.400 -0.036 0.000 2.402 65 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 65 K C 1.079 177.572 176.600 -0.178 0.000 1.054 65 K CA 1.114 57.270 56.287 -0.219 0.000 1.001 65 K CB 0.009 32.427 32.500 -0.136 0.000 0.946 65 K HN 0.401 nan 8.250 nan 0.000 0.473 66 G N 3.601 112.269 108.800 -0.221 0.000 2.238 66 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 66 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 66 G C 0.845 175.672 174.900 -0.122 0.000 0.996 66 G CA 0.373 45.381 45.100 -0.154 0.000 0.632 66 G HN 0.645 nan 8.290 nan 0.000 0.503 67 K N 0.529 120.869 120.400 -0.100 0.000 2.244 67 K HA 0.664 4.984 4.320 -0.000 0.000 0.200 67 K C 1.113 177.688 176.600 -0.041 0.000 1.052 67 K CA 1.092 57.351 56.287 -0.047 0.000 0.980 67 K CB 0.214 32.713 32.500 -0.002 0.000 0.838 67 K HN 0.721 nan 8.250 nan 0.000 0.481 68 A N 0.866 123.659 122.820 -0.045 0.000 2.331 68 A HA 0.508 4.827 4.320 -0.000 0.000 0.320 68 A C -1.052 176.495 177.584 -0.062 0.000 1.138 68 A CA -0.625 51.384 52.037 -0.046 0.000 0.790 68 A CB 1.544 20.555 19.000 0.017 0.000 1.206 68 A HN 0.148 nan 8.150 nan 0.000 0.470 69 T N 3.115 117.645 114.554 -0.040 0.000 2.792 69 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 69 T C -0.352 174.379 174.700 0.052 0.000 0.990 69 T CA -0.189 61.935 62.100 0.042 0.000 0.960 69 T CB 0.640 69.497 68.868 -0.018 0.000 0.939 69 T HN 0.460 nan 8.240 nan 0.000 0.439 70 L N 3.845 125.173 121.223 0.176 0.000 2.295 70 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 70 L C 0.753 177.689 176.870 0.111 0.000 1.035 70 L CA -0.660 54.211 54.840 0.051 0.000 0.806 70 L CB 1.346 43.380 42.059 -0.042 0.000 1.214 70 L HN 0.801 nan 8.230 nan 0.000 0.426 71 T N -0.130 114.528 114.554 0.172 0.000 2.841 71 T HA 0.890 5.240 4.350 -0.000 0.000 0.296 71 T C -0.933 173.982 174.700 0.359 0.000 1.166 71 T CA -0.842 61.391 62.100 0.222 0.000 1.007 71 T CB 2.315 71.282 68.868 0.166 0.000 1.253 71 T HN 0.726 nan 8.240 nan 0.000 0.511 72 A N 0.949 123.976 122.820 0.344 0.000 2.459 72 A HA 0.671 4.991 4.320 -0.000 0.000 0.296 72 A C -1.553 176.264 177.584 0.389 0.000 1.039 72 A CA -0.708 51.579 52.037 0.416 0.000 0.698 72 A CB 1.769 20.988 19.000 0.365 0.000 1.261 72 A HN 0.866 nan 8.150 nan 0.000 0.405 73 D N 1.729 122.367 120.400 0.398 0.000 2.373 73 D HA 0.379 5.019 4.640 -0.000 0.000 0.227 73 D C 0.855 177.293 176.300 0.230 0.000 1.091 73 D CA -0.150 54.020 54.000 0.285 0.000 0.840 73 D CB 1.145 42.123 40.800 0.296 0.000 1.060 73 D HN 0.448 nan 8.370 nan 0.000 0.502 74 K N 0.976 121.526 120.400 0.250 0.000 2.097 74 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 74 K C 1.831 178.488 176.600 0.096 0.000 1.049 74 K CA 0.938 57.377 56.287 0.253 0.000 0.933 74 K CB 0.135 32.762 32.500 0.212 0.000 0.717 74 K HN 0.248 nan 8.250 nan 0.000 0.442 75 S N 0.493 116.232 115.700 0.066 0.000 2.419 75 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 75 S C 1.661 176.243 174.600 -0.030 0.000 1.019 75 S CA 1.585 59.798 58.200 0.022 0.000 0.982 75 S CB -0.085 63.134 63.200 0.031 0.000 0.789 75 S HN 0.428 nan 8.310 nan 0.000 0.490 76 S N 0.037 115.701 115.700 -0.061 0.000 2.629 76 S HA 0.161 4.631 4.470 -0.000 0.000 0.236 76 S C 0.619 175.027 174.600 -0.320 0.000 1.010 76 S CA 0.428 58.552 58.200 -0.126 0.000 0.981 76 S CB -0.207 62.965 63.200 -0.048 0.000 0.919 76 S HN 0.561 nan 8.310 nan 0.000 0.514 77 T N -0.308 113.927 114.554 -0.531 0.000 3.549 77 T HA -0.189 4.161 4.350 -0.000 0.000 0.398 77 T C -0.191 173.804 174.700 -1.175 0.000 0.766 77 T CA 1.107 62.398 62.100 -1.349 0.000 2.007 77 T CB -2.784 65.546 68.868 -0.896 0.000 1.727 77 T HN 0.476 nan 8.240 nan 0.000 0.693 78 T N 1.702 115.778 114.554 -0.797 0.000 2.906 78 T HA 0.709 5.059 4.350 -0.000 0.000 0.302 78 T C 0.244 174.737 174.700 -0.345 0.000 1.002 78 T CA -0.055 61.732 62.100 -0.522 0.000 0.988 78 T CB 1.521 70.084 68.868 -0.508 0.000 0.972 78 T HN 0.982 nan 8.240 nan 0.000 0.447 79 A N 3.467 126.223 122.820 -0.107 0.000 2.327 79 A HA 0.865 5.185 4.320 -0.000 0.000 0.283 79 A C -0.876 176.750 177.584 0.069 0.000 1.127 79 A CA -0.359 51.790 52.037 0.187 0.000 0.810 79 A CB 0.188 19.402 19.000 0.357 0.000 1.066 79 A HN 0.709 nan 8.150 nan 0.000 0.492 80 F N 0.625 120.783 119.950 0.347 0.000 2.546 80 F HA 0.650 5.177 4.527 -0.000 0.000 0.320 80 F C 0.142 175.855 175.800 -0.145 0.000 1.076 80 F CA -0.551 57.546 58.000 0.162 0.000 0.928 80 F CB 2.339 41.371 39.000 0.054 0.000 1.189 80 F HN 0.566 nan 8.300 nan 0.000 0.465 81 M N 2.851 122.254 119.600 -0.329 0.000 2.204 81 M HA 0.419 4.899 4.480 -0.000 0.000 0.293 81 M C -1.664 174.388 176.300 -0.413 0.000 0.994 81 M CA -0.234 54.630 55.300 -0.726 0.000 0.925 81 M CB 1.712 33.303 32.600 -1.681 0.000 1.577 81 M HN 0.704 nan 8.290 nan 0.000 0.439 82 E N 3.841 123.883 120.200 -0.264 0.000 2.175 82 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 82 E C -1.732 174.755 176.600 -0.188 0.000 0.969 82 E CA -0.775 55.510 56.400 -0.193 0.000 0.796 82 E CB 1.522 31.147 29.700 -0.125 0.000 1.104 82 E HN 0.594 nan 8.360 nan 0.000 0.395 83 L N 3.544 124.656 121.223 -0.185 0.000 2.298 83 L HA 0.286 4.626 4.340 -0.000 0.000 0.284 83 L C -0.142 176.674 176.870 -0.091 0.000 1.013 83 L CA -0.351 54.404 54.840 -0.141 0.000 0.824 83 L CB 1.174 43.115 42.059 -0.196 0.000 1.221 83 L HN 0.479 nan 8.230 nan 0.000 0.418 84 S N 0.680 116.341 115.700 -0.065 0.000 2.681 84 S HA 0.727 5.197 4.470 -0.000 0.000 0.299 84 S C 0.026 174.604 174.600 -0.036 0.000 1.113 84 S CA -0.616 57.553 58.200 -0.052 0.000 1.013 84 S CB 1.416 64.584 63.200 -0.053 0.000 1.076 84 S HN 0.535 nan 8.310 nan 0.000 0.534 85 S N 0.213 115.895 115.700 -0.030 0.000 3.578 85 S HA -0.114 4.356 4.470 -0.000 0.000 0.449 85 S C -0.238 174.355 174.600 -0.012 0.000 0.853 85 S CA 0.041 58.228 58.200 -0.023 0.000 1.348 85 S CB -1.949 61.236 63.200 -0.026 0.000 0.907 85 S HN 0.655 nan 8.310 nan 0.000 0.627 86 L N 1.935 123.155 121.223 -0.005 0.000 2.350 86 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 86 L C 1.085 177.964 176.870 0.015 0.000 1.099 86 L CA -0.133 54.714 54.840 0.011 0.000 0.808 86 L CB 1.252 43.321 42.059 0.017 0.000 1.149 86 L HN 0.620 nan 8.230 nan 0.000 0.442 87 T N -2.693 111.876 114.554 0.025 0.000 2.907 87 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 87 T C 0.988 175.714 174.700 0.043 0.000 1.066 87 T CA -0.102 62.012 62.100 0.023 0.000 1.012 87 T CB 1.579 70.454 68.868 0.012 0.000 1.184 87 T HN 0.578 nan 8.240 nan 0.000 0.522 88 S N -0.514 115.209 115.700 0.038 0.000 2.462 88 S HA -0.140 4.330 4.470 -0.000 0.000 0.243 88 S C 1.325 175.966 174.600 0.069 0.000 1.003 88 S CA 1.164 59.396 58.200 0.053 0.000 0.970 88 S CB -0.762 62.458 63.200 0.034 0.000 0.762 88 S HN 0.756 nan 8.310 nan 0.000 0.510 89 E N 0.554 120.791 120.200 0.061 0.000 2.435 89 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 89 E C 0.672 177.324 176.600 0.086 0.000 1.029 89 E CA 0.491 56.930 56.400 0.064 0.000 0.865 89 E CB -0.030 29.690 29.700 0.033 0.000 0.833 89 E HN 0.629 nan 8.360 nan 0.000 0.510 90 D N 0.402 120.873 120.400 0.118 0.000 2.347 90 D HA -0.007 4.633 4.640 -0.000 0.000 0.213 90 D C 0.259 176.706 176.300 0.245 0.000 0.985 90 D CA 0.313 54.435 54.000 0.205 0.000 0.879 90 D CB 0.186 41.086 40.800 0.167 0.000 0.919 90 D HN -0.147 nan 8.370 nan 0.000 0.526 91 S N 0.499 116.299 115.700 0.165 0.000 2.481 91 S HA 0.422 4.892 4.470 -0.000 0.000 0.282 91 S C 0.177 174.841 174.600 0.106 0.000 1.243 91 S CA -0.224 58.071 58.200 0.158 0.000 1.078 91 S CB 0.513 63.793 63.200 0.133 0.000 0.916 91 S HN 0.327 nan 8.310 nan 0.000 0.495 92 A N 3.650 126.519 122.820 0.082 0.000 2.511 92 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 92 A C -1.270 176.218 177.584 -0.159 0.000 1.098 92 A CA -0.685 51.278 52.037 -0.122 0.000 0.643 92 A CB 0.714 19.470 19.000 -0.407 0.000 1.302 92 A HN 0.490 nan 8.150 nan 0.000 0.446 93 V N 0.999 120.748 119.914 -0.276 0.000 2.432 93 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 93 V C -1.148 174.601 176.094 -0.575 0.000 1.043 93 V CA 0.070 62.170 62.300 -0.333 0.000 0.925 93 V CB 0.465 32.076 31.823 -0.354 0.000 0.985 93 V HN 0.634 nan 8.190 nan 0.000 0.466 94 Y N 4.171 124.343 120.300 -0.213 0.000 2.341 94 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 94 Y C -0.523 175.322 175.900 -0.091 0.000 1.014 94 Y CA -0.635 57.426 58.100 -0.064 0.000 1.111 94 Y CB 1.516 40.047 38.460 0.118 0.000 1.194 94 Y HN 0.512 nan 8.280 nan 0.000 0.462 95 Y N 1.907 122.456 120.300 0.416 0.000 2.350 95 Y HA 0.476 5.026 4.550 -0.000 0.000 0.338 95 Y C 0.081 176.036 175.900 0.093 0.000 0.961 95 Y CA -1.881 56.408 58.100 0.315 0.000 1.100 95 Y CB 1.138 39.880 38.460 0.470 0.000 1.179 95 Y HN 0.738 nan 8.280 nan 0.000 0.454 96 c N 0.748 119.277 118.600 -0.118 0.000 2.405 96 c HA 0.924 5.494 4.570 -0.000 0.000 0.365 96 c C 0.327 174.203 174.090 -0.357 0.000 1.233 96 c CA -0.499 55.418 56.329 -0.685 0.000 2.230 96 c CB 0.923 42.732 42.510 -1.169 0.000 2.443 96 c HN 0.922 nan 8.230 nan 0.000 0.556 97 T N 0.310 114.575 114.554 -0.481 0.000 2.894 97 T HA 0.456 4.806 4.350 -0.000 0.000 0.309 97 T C 0.136 174.555 174.700 -0.468 0.000 1.208 97 T CA -0.539 61.164 62.100 -0.662 0.000 1.016 97 T CB 1.459 69.466 68.868 -1.434 0.000 1.192 97 T HN 0.891 nan 8.240 nan 0.000 0.491 98 R N 1.119 121.339 120.500 -0.466 0.000 2.362 98 R HA 0.322 4.662 4.340 -0.000 0.000 0.227 98 R C 0.898 176.932 176.300 -0.443 0.000 0.905 98 R CA 0.279 56.158 56.100 -0.368 0.000 1.067 98 R CB -0.112 29.949 30.300 -0.398 0.000 1.078 98 R HN 0.847 nan 8.270 nan 0.000 0.516 99 K N -1.207 118.849 120.400 -0.572 0.000 3.436 99 K HA -0.166 4.154 4.320 -0.000 0.000 0.294 99 K C 0.282 176.648 176.600 -0.390 0.000 0.831 99 K CA 1.641 57.626 56.287 -0.503 0.000 1.287 99 K CB -1.141 31.117 32.500 -0.403 0.000 1.233 99 K HN 0.341 nan 8.250 nan 0.000 0.540 100 D N -0.180 119.950 120.400 -0.450 0.000 3.105 100 D HA 0.010 4.650 4.640 -0.000 0.000 0.291 100 D C 0.546 176.639 176.300 -0.345 0.000 1.218 100 D CA 0.745 54.496 54.000 -0.414 0.000 1.029 100 D CB -0.519 39.924 40.800 -0.596 0.000 1.207 100 D HN 0.108 nan 8.370 nan 0.000 0.437 101 Y N -0.456 119.683 120.300 -0.268 0.000 2.301 101 Y HA 0.422 4.972 4.550 -0.000 0.000 0.328 101 Y C -0.177 175.586 175.900 -0.228 0.000 1.242 101 Y CA -0.981 57.017 58.100 -0.169 0.000 1.323 101 Y CB 0.486 38.816 38.460 -0.216 0.000 1.266 101 Y HN -0.007 nan 8.280 nan 0.000 0.527 102 W N 0.095 121.412 121.300 0.027 0.000 2.785 102 W HA 0.624 5.284 4.660 -0.000 0.000 0.333 102 W C 0.318 176.818 176.519 -0.032 0.000 1.062 102 W CA -1.174 56.136 57.345 -0.059 0.000 1.233 102 W CB 1.555 30.914 29.460 -0.168 0.000 1.413 102 W HN 0.734 nan 8.180 nan 0.000 0.489 103 G N 1.596 110.518 108.800 0.203 0.000 2.684 103 G HA2 0.154 4.114 3.960 -0.000 0.000 0.255 103 G HA3 0.154 4.114 3.960 -0.000 0.000 0.255 103 G C 0.668 175.728 174.900 0.267 0.000 1.219 103 G CA -0.324 44.879 45.100 0.171 0.000 0.901 103 G HN 0.552 nan 8.290 nan 0.000 0.548 104 Q N -0.197 119.735 119.800 0.221 0.000 2.403 104 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 104 Q C 0.784 177.011 176.000 0.378 0.000 0.932 104 Q CA 0.828 56.776 55.803 0.241 0.000 0.945 104 Q CB -0.165 28.655 28.738 0.136 0.000 1.045 104 Q HN 1.804 nan 8.270 nan 0.000 0.511 105 G N 0.960 110.004 108.800 0.407 0.000 2.879 105 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 105 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 105 G C -0.770 174.184 174.900 0.090 0.000 1.115 105 G CA -0.181 45.016 45.100 0.161 0.000 0.770 105 G HN 0.223 nan 8.290 nan 0.000 0.601 106 T N 2.724 117.333 114.554 0.092 0.000 2.779 106 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 106 T C 0.316 175.083 174.700 0.111 0.000 0.987 106 T CA -0.546 61.624 62.100 0.116 0.000 0.966 106 T CB 1.825 70.796 68.868 0.172 0.000 0.933 106 T HN 0.913 nan 8.240 nan 0.000 0.442 107 L N 5.118 126.389 121.223 0.079 0.000 2.369 107 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 107 L C -0.701 176.249 176.870 0.133 0.000 1.108 107 L CA 0.079 54.968 54.840 0.082 0.000 0.852 107 L CB 0.252 42.340 42.059 0.048 0.000 1.169 107 L HN 0.455 nan 8.230 nan 0.000 0.452 108 V N 4.560 124.594 119.914 0.200 0.000 2.384 108 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 108 V C 0.199 176.400 176.094 0.178 0.000 1.020 108 V CA -0.531 61.884 62.300 0.191 0.000 0.850 108 V CB 1.534 33.495 31.823 0.231 0.000 0.987 108 V HN 0.782 nan 8.190 nan 0.000 0.436 109 T N 4.899 119.547 114.554 0.157 0.000 2.781 109 T HA 0.361 4.711 4.350 -0.000 0.000 0.305 109 T C -0.096 174.710 174.700 0.178 0.000 1.001 109 T CA -0.194 62.018 62.100 0.186 0.000 0.950 109 T CB 0.979 69.981 68.868 0.223 0.000 0.955 109 T HN 0.353 nan 8.240 nan 0.000 0.471 110 V N 4.225 124.230 119.914 0.152 0.000 2.389 110 V HA 0.600 4.720 4.120 -0.000 0.000 0.264 110 V C 0.385 176.537 176.094 0.097 0.000 1.049 110 V CA -0.196 62.172 62.300 0.112 0.000 0.932 110 V CB 0.710 32.584 31.823 0.085 0.000 1.011 110 V HN 0.881 nan 8.190 nan 0.000 0.475 111 S N 3.742 119.493 115.700 0.084 0.000 2.596 111 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 111 S C 0.388 174.955 174.600 -0.055 0.000 1.155 111 S CA 0.218 58.419 58.200 0.002 0.000 0.827 111 S CB 2.172 65.383 63.200 0.019 0.000 1.130 111 S HN 0.803 nan 8.310 nan 0.000 0.467 112 A N 1.351 124.088 122.820 -0.138 0.000 2.288 112 A HA 0.765 5.085 4.320 -0.000 0.000 0.216 112 A C 1.141 178.607 177.584 -0.196 0.000 1.199 112 A CA 0.612 52.579 52.037 -0.117 0.000 0.891 112 A CB -0.825 18.120 19.000 -0.091 0.000 0.923 112 A HN 1.565 nan 8.150 nan 0.000 0.500 113 A N 0.574 123.150 122.820 -0.407 0.000 2.615 113 A HA 0.264 4.584 4.320 -0.000 0.000 0.230 113 A C 0.399 177.788 177.584 -0.326 0.000 1.062 113 A CA 0.670 52.338 52.037 -0.615 0.000 0.758 113 A CB 0.005 18.030 19.000 -1.624 0.000 0.995 113 A HN 0.452 nan 8.150 nan 0.000 0.511 114 K N 0.081 120.385 120.400 -0.160 0.000 2.267 114 K HA 0.396 4.716 4.320 -0.000 0.000 0.246 114 K C -0.426 176.293 176.600 0.199 0.000 0.954 114 K CA -0.560 55.754 56.287 0.045 0.000 0.824 114 K CB 1.725 34.239 32.500 0.023 0.000 1.167 114 K HN 0.721 nan 8.250 nan 0.000 0.431 115 T N 1.899 116.605 114.554 0.253 0.000 2.822 115 T HA -0.008 4.342 4.350 -0.000 0.000 0.288 115 T C 0.144 174.994 174.700 0.250 0.000 0.991 115 T CA 0.621 62.907 62.100 0.309 0.000 1.176 115 T CB -0.011 68.987 68.868 0.217 0.000 0.951 115 T HN 0.593 nan 8.240 nan 0.000 0.526 116 T N 1.227 115.962 114.554 0.301 0.000 2.921 116 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 116 T C -0.174 174.600 174.700 0.123 0.000 1.013 116 T CA -0.813 61.396 62.100 0.182 0.000 0.990 116 T CB 1.198 70.141 68.868 0.126 0.000 1.023 116 T HN 0.705 nan 8.240 nan 0.000 0.447 117 A N 6.088 128.953 122.820 0.074 0.000 2.445 117 A HA 0.629 4.949 4.320 -0.000 0.000 0.242 117 A C -2.120 175.423 177.584 -0.068 0.000 1.075 117 A CA -1.081 50.947 52.037 -0.016 0.000 0.777 117 A CB -0.317 18.704 19.000 0.035 0.000 1.013 117 A HN 0.783 nan 8.150 nan 0.000 0.493 118 P HA 0.268 nan 4.420 nan 0.000 0.281 118 P C -0.677 176.559 177.300 -0.106 0.000 1.249 118 P CA -0.302 62.755 63.100 -0.070 0.000 0.810 118 P CB 1.216 32.833 31.700 -0.139 0.000 1.008 119 S N 0.554 116.169 115.700 -0.141 0.000 2.508 119 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 119 S C -0.020 174.248 174.600 -0.552 0.000 1.192 119 S CA -0.621 57.380 58.200 -0.332 0.000 1.070 119 S CB 0.831 63.831 63.200 -0.332 0.000 1.004 119 S HN 0.224 nan 8.310 nan 0.000 0.493 120 V N 4.266 123.836 119.914 -0.573 0.000 2.378 120 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 120 V C -1.420 174.384 176.094 -0.484 0.000 1.016 120 V CA -0.667 61.366 62.300 -0.445 0.000 0.840 120 V CB 0.309 31.994 31.823 -0.229 0.000 0.994 120 V HN 0.774 nan 8.190 nan 0.000 0.431 121 Y N 6.168 126.476 120.300 0.014 0.000 2.377 121 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 121 Y C -2.259 173.659 175.900 0.031 0.000 1.011 121 Y CA -3.478 54.636 58.100 0.023 0.000 1.093 121 Y CB 1.805 40.283 38.460 0.031 0.000 1.201 121 Y HN 0.404 nan 8.280 nan 0.000 0.455 122 P HA 0.193 nan 4.420 nan 0.000 0.293 122 P C -0.982 176.410 177.300 0.153 0.000 1.300 122 P CA -0.366 62.826 63.100 0.153 0.000 0.792 122 P CB 1.288 33.072 31.700 0.139 0.000 0.925 123 L N 5.116 126.426 121.223 0.145 0.000 2.287 123 L HA 0.245 4.585 4.340 -0.000 0.000 0.280 123 L C 0.353 177.248 176.870 0.043 0.000 1.055 123 L CA -0.455 54.445 54.840 0.099 0.000 0.863 123 L CB 0.660 42.781 42.059 0.104 0.000 1.245 123 L HN 0.147 nan 8.230 nan 0.000 0.432 124 V N 4.955 124.892 119.914 0.037 0.000 2.785 124 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 124 V C -1.662 174.416 176.094 -0.026 0.000 1.062 124 V CA -1.513 60.779 62.300 -0.013 0.000 1.029 124 V CB 1.016 32.917 31.823 0.129 0.000 1.024 124 V HN 0.581 nan 8.190 nan 0.000 0.477 125 P HA 0.057 nan 4.420 nan 0.000 0.270 125 P C -0.292 177.032 177.300 0.040 0.000 1.221 125 P CA 0.016 63.101 63.100 -0.025 0.000 0.788 125 P CB 0.151 31.842 31.700 -0.015 0.000 0.904 126 V N -0.921 119.011 119.914 0.030 0.000 2.872 126 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 126 V C 0.528 176.655 176.094 0.055 0.000 1.072 126 V CA -0.842 61.480 62.300 0.036 0.000 1.148 126 V CB -0.765 31.072 31.823 0.022 0.000 0.954 126 V HN 0.596 nan 8.190 nan 0.000 0.490 127 C N 4.958 124.289 119.300 0.051 0.000 2.608 127 C HA 0.485 4.944 4.460 -0.000 0.000 0.407 127 C C 1.897 176.916 174.990 0.048 0.000 1.322 127 C CA 1.300 60.350 59.018 0.054 0.000 1.778 127 C CB -0.849 26.915 27.740 0.039 0.000 2.654 127 C HN 1.843 nan 8.230 nan 0.000 0.622 128 G N 1.219 110.050 108.800 0.051 0.000 5.219 128 G HA2 0.215 4.175 3.960 -0.000 0.000 0.267 128 G HA3 0.215 4.175 3.960 -0.000 0.000 0.267 128 G C 0.612 175.548 174.900 0.060 0.000 1.495 128 G CA 0.513 45.639 45.100 0.044 0.000 0.988 128 G HN 2.707 nan 8.290 nan 0.000 0.707 129 G N 0.171 109.010 108.800 0.065 0.000 3.429 129 G HA2 0.390 4.350 3.960 -0.000 0.000 0.605 129 G HA3 0.390 4.350 3.960 -0.000 0.000 0.605 129 G C 0.731 175.672 174.900 0.068 0.000 0.973 129 G CA 1.075 46.226 45.100 0.085 0.000 0.774 129 G HN 2.666 nan 8.290 nan 0.000 0.422 130 T N -0.203 114.382 114.554 0.052 0.000 2.779 130 T HA 0.358 4.708 4.350 -0.000 0.000 0.348 130 T C 1.348 176.076 174.700 0.046 0.000 1.090 130 T CA 1.046 63.171 62.100 0.041 0.000 1.111 130 T CB 0.817 69.704 68.868 0.030 0.000 1.026 130 T HN 2.167 nan 8.240 nan 0.000 0.547 131 T N -0.841 113.733 114.554 0.034 0.000 3.315 131 T HA 0.569 4.919 4.350 -0.000 0.000 0.275 131 T C 0.639 175.355 174.700 0.027 0.000 1.598 131 T CA -0.463 61.656 62.100 0.032 0.000 1.368 131 T CB -0.362 68.520 68.868 0.024 0.000 1.079 131 T HN 0.986 nan 8.240 nan 0.000 0.703 132 G N 0.610 109.428 108.800 0.030 0.000 2.557 132 G HA2 0.474 4.434 3.960 -0.000 0.000 0.302 132 G HA3 0.474 4.434 3.960 -0.000 0.000 0.302 132 G C 0.750 175.665 174.900 0.025 0.000 1.311 132 G CA -0.641 44.472 45.100 0.023 0.000 1.030 132 G HN 0.409 nan 8.290 nan 0.000 0.509 133 S N -0.838 114.873 115.700 0.019 0.000 2.395 133 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 133 S C 1.351 175.964 174.600 0.022 0.000 1.027 133 S CA 0.781 58.993 58.200 0.019 0.000 0.965 133 S CB -0.164 63.044 63.200 0.013 0.000 0.812 133 S HN 0.953 nan 8.310 nan 0.000 0.482 134 S N 0.385 116.095 115.700 0.017 0.000 2.638 134 S HA 0.765 5.235 4.470 -0.000 0.000 0.302 134 S C -0.933 173.671 174.600 0.007 0.000 1.096 134 S CA -0.828 57.379 58.200 0.011 0.000 0.953 134 S CB 1.950 65.147 63.200 -0.006 0.000 1.107 134 S HN 0.001 nan 8.310 nan 0.000 0.503 135 V N 1.694 121.603 119.914 -0.008 0.000 2.487 135 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 135 V C -0.338 175.679 176.094 -0.128 0.000 1.028 135 V CA -0.536 61.738 62.300 -0.043 0.000 0.860 135 V CB 1.836 33.659 31.823 0.001 0.000 0.991 135 V HN 1.056 nan 8.190 nan 0.000 0.427 136 T N 6.362 120.834 114.554 -0.137 0.000 2.767 136 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 136 T C -0.426 174.128 174.700 -0.243 0.000 0.973 136 T CA -0.302 61.695 62.100 -0.171 0.000 0.996 136 T CB 1.108 69.920 68.868 -0.093 0.000 0.927 136 T HN 0.183 nan 8.240 nan 0.000 0.456 137 L N 2.235 123.257 121.223 -0.335 0.000 2.335 137 L HA 0.947 5.287 4.340 -0.000 0.000 0.268 137 L C 0.747 177.518 176.870 -0.164 0.000 1.016 137 L CA -0.205 54.423 54.840 -0.352 0.000 0.805 137 L CB 1.546 43.292 42.059 -0.522 0.000 1.311 137 L HN 0.869 nan 8.230 nan 0.000 0.456 138 G N -1.282 107.560 108.800 0.070 0.000 2.649 138 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 138 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 138 G C -2.138 173.025 174.900 0.439 0.000 1.426 138 G CA -0.384 44.875 45.100 0.265 0.000 0.794 138 G HN 0.757 nan 8.290 nan 0.000 0.483 139 c N 0.054 118.884 118.600 0.385 0.000 3.006 139 c HA 0.775 5.345 4.570 -0.000 0.000 0.359 139 c C -1.720 172.464 174.090 0.156 0.000 1.103 139 c CA -0.680 55.769 56.329 0.200 0.000 1.286 139 c CB 0.521 43.022 42.510 -0.015 0.000 1.694 139 c HN 1.060 nan 8.230 nan 0.000 0.511 140 L N 5.977 127.274 121.223 0.123 0.000 2.356 140 L HA 0.862 5.202 4.340 -0.000 0.000 0.277 140 L C -1.060 175.841 176.870 0.052 0.000 0.996 140 L CA -0.157 54.762 54.840 0.131 0.000 0.822 140 L CB 1.985 44.158 42.059 0.191 0.000 1.256 140 L HN 0.578 nan 8.230 nan 0.000 0.413 141 V N 5.331 125.285 119.914 0.066 0.000 2.326 141 V HA 0.515 4.635 4.120 -0.000 0.000 0.281 141 V C -0.222 175.949 176.094 0.128 0.000 1.015 141 V CA -0.632 61.686 62.300 0.029 0.000 0.823 141 V CB 1.247 33.091 31.823 0.035 0.000 1.009 141 V HN 0.734 nan 8.190 nan 0.000 0.436 142 K N 2.847 123.275 120.400 0.047 0.000 2.316 142 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 142 K C 0.534 177.176 176.600 0.072 0.000 0.934 142 K CA -0.059 56.280 56.287 0.085 0.000 0.802 142 K CB 1.858 34.432 32.500 0.124 0.000 1.171 142 K HN 0.962 nan 8.250 nan 0.000 0.426 143 G N 3.614 112.431 108.800 0.028 0.000 2.374 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.289 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.289 143 G C -0.781 174.145 174.900 0.044 0.000 1.004 143 G CA 0.968 46.065 45.100 -0.004 0.000 1.292 143 G HN 0.582 nan 8.290 nan 0.000 0.502 144 Y N -1.280 119.053 120.300 0.055 0.000 2.650 144 Y HA 0.907 5.457 4.550 -0.000 0.000 0.331 144 Y C -0.375 175.703 175.900 0.297 0.000 1.082 144 Y CA -3.108 54.992 58.100 0.000 0.000 1.171 144 Y CB 1.492 39.771 38.460 -0.302 0.000 1.326 144 Y HN 0.548 nan 8.280 nan 0.000 0.513 145 F N 1.793 121.947 119.950 0.341 0.000 2.660 145 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 145 F C -3.084 172.983 175.800 0.446 0.000 1.099 145 F CA -1.665 56.575 58.000 0.400 0.000 1.061 145 F CB 2.015 41.139 39.000 0.208 0.000 1.300 145 F HN 0.458 nan 8.300 nan 0.000 0.479 146 P HA 0.296 nan 4.420 nan 0.000 0.314 146 P C -1.108 176.139 177.300 -0.087 0.000 1.306 146 P CA -0.333 62.330 63.100 -0.729 0.000 0.782 146 P CB 1.135 32.285 31.700 -0.915 0.000 1.337 147 E N 0.282 120.278 120.200 -0.341 0.000 2.398 147 E HA 0.195 4.545 4.350 -0.000 0.000 0.263 147 E C -1.746 174.760 176.600 -0.158 0.000 1.046 147 E CA -0.794 55.476 56.400 -0.217 0.000 0.908 147 E CB -0.274 29.163 29.700 -0.438 0.000 0.963 147 E HN 0.450 nan 8.360 nan 0.000 0.431 148 P HA 0.444 nan 4.420 nan 0.000 0.310 148 P C -1.119 176.100 177.300 -0.133 0.000 1.292 148 P CA -0.687 62.353 63.100 -0.100 0.000 0.861 148 P CB 1.492 33.129 31.700 -0.104 0.000 1.337 149 V N -0.330 119.465 119.914 -0.198 0.000 2.789 149 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 149 V C -0.163 175.834 176.094 -0.161 0.000 1.073 149 V CA -0.330 61.810 62.300 -0.267 0.000 0.921 149 V CB 2.124 33.597 31.823 -0.584 0.000 1.009 149 V HN 0.931 nan 8.190 nan 0.000 0.426 150 T N 3.752 118.226 114.554 -0.134 0.000 2.856 150 T HA 0.773 5.123 4.350 -0.000 0.000 0.283 150 T C -1.261 173.371 174.700 -0.115 0.000 1.008 150 T CA -0.661 61.379 62.100 -0.101 0.000 0.997 150 T CB 1.571 70.391 68.868 -0.081 0.000 0.992 150 T HN 0.571 nan 8.240 nan 0.000 0.454 151 L N 3.412 124.573 121.223 -0.103 0.000 2.409 151 L HA 0.833 5.173 4.340 -0.000 0.000 0.272 151 L C -0.375 176.411 176.870 -0.140 0.000 0.980 151 L CA -0.209 54.541 54.840 -0.149 0.000 0.826 151 L CB 1.450 43.428 42.059 -0.134 0.000 1.268 151 L HN 1.190 nan 8.230 nan 0.000 0.407 152 T N 0.193 114.626 114.554 -0.202 0.000 2.887 152 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 152 T C -1.277 173.266 174.700 -0.262 0.000 1.087 152 T CA -0.547 61.479 62.100 -0.123 0.000 1.009 152 T CB 1.194 70.039 68.868 -0.039 0.000 1.203 152 T HN 0.536 nan 8.240 nan 0.000 0.518 153 W N 1.276 122.568 121.300 -0.014 0.000 2.361 153 W HA 0.559 5.219 4.660 -0.000 0.000 0.314 153 W C 0.034 176.553 176.519 -0.001 0.000 1.041 153 W CA -0.289 57.052 57.345 -0.006 0.000 1.241 153 W CB 0.668 30.121 29.460 -0.012 0.000 1.279 153 W HN 0.808 nan 8.180 nan 0.000 0.436 154 N N 2.046 120.860 118.700 0.191 0.000 2.738 154 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 154 N C 0.040 175.594 175.510 0.072 0.000 1.047 154 N CA 1.453 54.577 53.050 0.124 0.000 0.707 154 N CB -1.725 36.849 38.487 0.144 0.000 0.937 154 N HN 0.550 nan 8.380 nan 0.000 0.545 155 S N -2.412 113.307 115.700 0.032 0.000 3.280 155 S HA -0.090 4.380 4.470 -0.000 0.000 0.349 155 S C 1.632 176.246 174.600 0.024 0.000 0.936 155 S CA 1.749 59.954 58.200 0.009 0.000 1.301 155 S CB -1.696 61.505 63.200 0.001 0.000 0.907 155 S HN 1.695 nan 8.310 nan 0.000 0.516 156 G N 0.388 109.212 108.800 0.040 0.000 2.377 156 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.250 156 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.250 156 G C 1.150 176.080 174.900 0.049 0.000 1.039 156 G CA 0.755 45.880 45.100 0.042 0.000 0.625 156 G HN 1.210 nan 8.290 nan 0.000 0.526 157 S N -0.371 115.361 115.700 0.052 0.000 2.370 157 S HA 0.033 4.503 4.470 -0.000 0.000 0.226 157 S C 0.961 175.592 174.600 0.052 0.000 1.033 157 S CA 1.310 59.538 58.200 0.046 0.000 1.011 157 S CB -0.012 63.217 63.200 0.048 0.000 0.852 157 S HN 0.674 nan 8.310 nan 0.000 0.457 158 L N 2.067 123.340 121.223 0.084 0.000 2.265 158 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 158 L C 0.663 177.577 176.870 0.074 0.000 1.058 158 L CA 0.056 54.941 54.840 0.075 0.000 0.809 158 L CB 1.059 43.186 42.059 0.113 0.000 1.179 158 L HN 0.162 nan 8.230 nan 0.000 0.429 159 S N 0.808 116.516 115.700 0.014 0.000 2.615 159 S HA 0.133 4.603 4.470 -0.000 0.000 0.277 159 S C 0.382 174.946 174.600 -0.060 0.000 1.068 159 S CA 0.233 58.431 58.200 -0.004 0.000 1.315 159 S CB -0.183 63.019 63.200 0.002 0.000 1.193 159 S HN 0.622 nan 8.310 nan 0.000 0.656 160 S N 0.912 116.572 115.700 -0.068 0.000 2.525 160 S HA 0.572 5.042 4.470 -0.000 0.000 0.278 160 S C 1.189 175.710 174.600 -0.133 0.000 1.234 160 S CA 0.634 58.779 58.200 -0.091 0.000 1.058 160 S CB 0.484 63.647 63.200 -0.062 0.000 0.983 160 S HN 1.867 nan 8.310 nan 0.000 0.495 161 G N 2.183 110.884 108.800 -0.166 0.000 2.136 161 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 161 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 161 G C -0.057 174.676 174.900 -0.277 0.000 0.989 161 G CA 0.129 45.115 45.100 -0.190 0.000 0.682 161 G HN 1.135 nan 8.290 nan 0.000 0.522 162 V N 0.287 120.004 119.914 -0.329 0.000 2.539 162 V HA 0.689 4.809 4.120 -0.000 0.000 0.292 162 V C 0.141 175.958 176.094 -0.462 0.000 1.045 162 V CA -0.633 61.482 62.300 -0.308 0.000 0.945 162 V CB 1.604 33.337 31.823 -0.150 0.000 0.993 162 V HN 0.402 nan 8.190 nan 0.000 0.464 163 H N 0.975 119.968 119.070 -0.128 0.000 2.689 163 H HA 0.604 5.160 4.556 -0.000 0.000 0.346 163 H C -0.533 174.602 175.328 -0.321 0.000 1.037 163 H CA -0.336 55.533 56.048 -0.298 0.000 1.234 163 H CB 1.866 31.378 29.762 -0.416 0.000 1.572 163 H HN 0.629 nan 8.280 nan 0.000 0.524 164 T N 4.297 118.698 114.554 -0.255 0.000 2.847 164 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 164 T C -0.706 173.891 174.700 -0.172 0.000 0.998 164 T CA -0.679 61.375 62.100 -0.077 0.000 0.967 164 T CB 0.123 69.013 68.868 0.036 0.000 0.954 164 T HN 0.219 nan 8.240 nan 0.000 0.441 165 F N 4.002 124.024 119.950 0.120 0.000 2.375 165 F HA 0.447 4.974 4.527 -0.000 0.000 0.333 165 F C -1.625 174.229 175.800 0.089 0.000 1.104 165 F CA -2.618 55.439 58.000 0.095 0.000 1.149 165 F CB 0.146 39.195 39.000 0.082 0.000 1.190 165 F HN 0.303 nan 8.300 nan 0.000 0.533 166 P HA 0.080 nan 4.420 nan 0.000 0.264 166 P C -0.681 176.733 177.300 0.191 0.000 1.183 166 P CA -0.271 62.927 63.100 0.163 0.000 0.763 166 P CB 0.281 32.059 31.700 0.131 0.000 0.807 167 A N 3.831 126.758 122.820 0.178 0.000 2.483 167 A HA 0.396 4.716 4.320 -0.000 0.000 0.238 167 A C 0.043 177.755 177.584 0.214 0.000 1.070 167 A CA 0.041 52.206 52.037 0.213 0.000 0.770 167 A CB -0.342 18.801 19.000 0.238 0.000 1.008 167 A HN 0.559 nan 8.150 nan 0.000 0.497 168 L N 1.266 122.611 121.223 0.203 0.000 2.333 168 L HA 0.460 4.800 4.340 -0.000 0.000 0.263 168 L C -0.429 176.506 176.870 0.110 0.000 1.014 168 L CA -0.751 54.187 54.840 0.163 0.000 0.820 168 L CB 1.779 43.893 42.059 0.092 0.000 1.352 168 L HN 0.593 nan 8.230 nan 0.000 0.421 169 L N 2.046 123.278 121.223 0.015 0.000 2.305 169 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 169 L C -0.387 176.411 176.870 -0.121 0.000 1.085 169 L CA 0.103 54.830 54.840 -0.189 0.000 0.813 169 L CB 1.284 43.222 42.059 -0.201 0.000 1.157 169 L HN 0.631 nan 8.230 nan 0.000 0.436 170 Q N 3.193 122.902 119.800 -0.151 0.000 2.350 170 Q HA 0.218 4.558 4.340 -0.000 0.000 0.255 170 Q C -0.595 175.342 176.000 -0.104 0.000 0.951 170 Q CA -0.445 55.303 55.803 -0.093 0.000 0.751 170 Q CB 1.341 30.045 28.738 -0.057 0.000 1.296 170 Q HN 0.687 nan 8.270 nan 0.000 0.453 171 S N 2.911 118.556 115.700 -0.091 0.000 3.706 171 S HA -0.201 4.269 4.470 -0.000 0.000 0.363 171 S C 0.852 175.379 174.600 -0.123 0.000 0.999 171 S CA 1.018 59.166 58.200 -0.087 0.000 1.143 171 S CB -1.821 61.342 63.200 -0.063 0.000 0.902 171 S HN 1.582 nan 8.310 nan 0.000 0.476 172 G N -0.868 107.835 108.800 -0.161 0.000 2.168 172 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 172 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 172 G C -0.072 174.660 174.900 -0.281 0.000 0.977 172 G CA 0.685 45.653 45.100 -0.220 0.000 0.659 172 G HN 0.797 nan 8.290 nan 0.000 0.533 173 L N -1.537 119.526 121.223 -0.266 0.000 2.376 173 L HA 0.635 4.975 4.340 -0.000 0.000 0.258 173 L C -0.214 176.421 176.870 -0.392 0.000 1.013 173 L CA -1.590 53.106 54.840 -0.241 0.000 0.822 173 L CB 1.502 43.489 42.059 -0.119 0.000 1.388 173 L HN 0.009 nan 8.230 nan 0.000 0.413 174 Y N 0.004 120.103 120.300 -0.335 0.000 2.299 174 Y HA 0.420 4.970 4.550 -0.000 0.000 0.326 174 Y C 0.442 175.990 175.900 -0.587 0.000 1.164 174 Y CA -0.053 57.713 58.100 -0.555 0.000 1.234 174 Y CB 1.680 39.569 38.460 -0.952 0.000 1.219 174 Y HN 0.361 nan 8.280 nan 0.000 0.497 175 T N 4.837 119.338 114.554 -0.089 0.000 2.876 175 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 175 T C -1.426 173.373 174.700 0.166 0.000 1.014 175 T CA -0.709 61.414 62.100 0.040 0.000 0.986 175 T CB 1.125 70.015 68.868 0.038 0.000 1.021 175 T HN 0.570 nan 8.240 nan 0.000 0.458 176 L N 2.218 123.587 121.223 0.243 0.000 2.424 176 L HA 0.888 5.228 4.340 -0.000 0.000 0.258 176 L C -1.033 175.963 176.870 0.210 0.000 0.995 176 L CA -0.442 54.547 54.840 0.248 0.000 0.821 176 L CB 2.092 44.334 42.059 0.305 0.000 1.383 176 L HN 0.809 nan 8.230 nan 0.000 0.410 177 S N 1.366 117.213 115.700 0.245 0.000 2.618 177 S HA 0.848 5.318 4.470 -0.000 0.000 0.277 177 S C -0.965 173.894 174.600 0.432 0.000 1.138 177 S CA -0.645 57.711 58.200 0.261 0.000 0.844 177 S CB 1.751 65.049 63.200 0.162 0.000 1.127 177 S HN 0.800 nan 8.310 nan 0.000 0.474 178 S N 0.526 116.482 115.700 0.426 0.000 2.536 178 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 178 S C -0.889 174.029 174.600 0.531 0.000 1.134 178 S CA -0.316 58.189 58.200 0.508 0.000 0.897 178 S CB 1.304 64.778 63.200 0.458 0.000 1.094 178 S HN 1.496 nan 8.310 nan 0.000 0.473 179 S N 1.829 117.770 115.700 0.401 0.000 2.648 179 S HA 0.924 5.394 4.470 -0.000 0.000 0.305 179 S C -0.481 174.004 174.600 -0.191 0.000 1.094 179 S CA -0.506 57.778 58.200 0.141 0.000 0.983 179 S CB 1.252 64.548 63.200 0.160 0.000 1.101 179 S HN 1.711 nan 8.310 nan 0.000 0.514 180 V N -1.724 117.882 119.914 -0.512 0.000 2.808 180 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 180 V C -0.795 175.065 176.094 -0.390 0.000 1.099 180 V CA -0.593 61.328 62.300 -0.633 0.000 0.920 180 V CB 1.268 32.434 31.823 -1.095 0.000 1.014 180 V HN 0.954 nan 8.190 nan 0.000 0.425 181 T N 4.127 118.530 114.554 -0.251 0.000 2.807 181 T HA 0.785 5.135 4.350 -0.000 0.000 0.279 181 T C -0.134 174.479 174.700 -0.146 0.000 0.993 181 T CA -0.386 61.615 62.100 -0.166 0.000 0.970 181 T CB 1.478 70.297 68.868 -0.081 0.000 0.950 181 T HN 1.504 nan 8.240 nan 0.000 0.441 182 V N 0.325 120.171 119.914 -0.113 0.000 3.074 182 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 182 V C 0.348 176.437 176.094 -0.009 0.000 1.117 182 V CA -1.173 61.094 62.300 -0.055 0.000 1.014 182 V CB 1.458 33.264 31.823 -0.029 0.000 1.057 182 V HN 0.938 nan 8.190 nan 0.000 0.438 183 T N -0.622 113.941 114.554 0.015 0.000 2.828 183 T HA 0.264 4.614 4.350 -0.000 0.000 0.290 183 T C 1.168 175.906 174.700 0.064 0.000 1.019 183 T CA 0.564 62.681 62.100 0.029 0.000 1.031 183 T CB 0.995 69.877 68.868 0.023 0.000 1.001 183 T HN 0.846 nan 8.240 nan 0.000 0.531 184 S N 1.331 117.069 115.700 0.063 0.000 2.370 184 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 184 S C 2.189 176.838 174.600 0.083 0.000 1.033 184 S CA 1.171 59.423 58.200 0.087 0.000 1.011 184 S CB -0.670 62.568 63.200 0.063 0.000 0.852 184 S HN 0.738 nan 8.310 nan 0.000 0.457 185 N N 1.161 119.893 118.700 0.054 0.000 2.061 185 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 185 N C 1.818 177.359 175.510 0.052 0.000 1.030 185 N CA 1.905 54.979 53.050 0.040 0.000 0.856 185 N CB -0.983 37.520 38.487 0.028 0.000 1.023 185 N HN 0.417 nan 8.380 nan 0.000 0.424 186 T N -0.495 114.105 114.554 0.078 0.000 2.607 186 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 186 T C 0.618 175.404 174.700 0.143 0.000 1.049 186 T CA 1.158 63.320 62.100 0.102 0.000 1.162 186 T CB -0.220 68.718 68.868 0.117 0.000 0.863 186 T HN 0.400 nan 8.240 nan 0.000 0.424 187 W N 3.301 124.602 121.300 0.002 0.000 2.529 187 W HA 0.451 5.111 4.660 -0.000 0.000 0.321 187 W C -2.269 174.256 176.519 0.010 0.000 1.047 187 W CA -2.269 55.082 57.345 0.009 0.000 1.216 187 W CB 1.573 31.037 29.460 0.005 0.000 1.357 187 W HN -0.072 nan 8.180 nan 0.000 0.489 188 P HA 0.020 nan 4.420 nan 0.000 0.268 188 P C 1.088 178.062 177.300 -0.543 0.000 1.329 188 P CA 0.502 62.770 63.100 -1.388 0.000 0.899 188 P CB 0.454 31.092 31.700 -1.770 0.000 1.378 189 S N -0.191 115.343 115.700 -0.275 0.000 2.365 189 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 189 S C 1.108 175.662 174.600 -0.078 0.000 1.039 189 S CA 0.870 58.985 58.200 -0.141 0.000 1.033 189 S CB -1.140 62.013 63.200 -0.078 0.000 0.887 189 S HN 0.287 nan 8.310 nan 0.000 0.447 190 Q N 2.259 122.045 119.800 -0.024 0.000 2.267 190 Q HA 0.380 4.720 4.340 -0.000 0.000 0.255 190 Q C -0.025 176.029 176.000 0.089 0.000 0.923 190 Q CA -0.286 55.540 55.803 0.039 0.000 0.925 190 Q CB 1.275 30.058 28.738 0.075 0.000 1.195 190 Q HN 0.575 nan 8.270 nan 0.000 0.417 191 T N -0.112 114.499 114.554 0.095 0.000 2.913 191 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 191 T C 0.053 174.891 174.700 0.229 0.000 1.029 191 T CA -0.468 61.725 62.100 0.156 0.000 1.104 191 T CB 0.412 69.348 68.868 0.113 0.000 0.964 191 T HN 0.412 nan 8.240 nan 0.000 0.532 192 I N 2.342 123.106 120.570 0.323 0.000 2.466 192 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 192 I C -0.052 176.248 176.117 0.305 0.000 1.026 192 I CA -0.822 60.668 61.300 0.316 0.000 1.078 192 I CB 2.337 40.524 38.000 0.312 0.000 1.249 192 I HN 0.726 nan 8.210 nan 0.000 0.429 193 T N 4.029 118.734 114.554 0.253 0.000 2.885 193 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 193 T C -0.883 173.804 174.700 -0.021 0.000 1.019 193 T CA -0.425 61.750 62.100 0.125 0.000 1.010 193 T CB 1.972 70.880 68.868 0.066 0.000 1.022 193 T HN 0.626 nan 8.240 nan 0.000 0.466 194 c N 4.699 123.171 118.600 -0.214 0.000 2.264 194 c HA 0.531 5.101 4.570 -0.000 0.000 0.324 194 c C -0.514 173.366 174.090 -0.351 0.000 1.267 194 c CA -0.896 55.083 56.329 -0.583 0.000 1.618 194 c CB -1.269 40.845 42.510 -0.660 0.000 2.278 194 c HN 0.790 nan 8.230 nan 0.000 0.499 195 N N 5.140 123.633 118.700 -0.346 0.000 2.408 195 N HA 0.554 5.294 4.740 -0.000 0.000 0.280 195 N C -1.040 174.338 175.510 -0.221 0.000 1.002 195 N CA -0.304 52.621 53.050 -0.208 0.000 0.907 195 N CB 2.053 40.458 38.487 -0.137 0.000 1.161 195 N HN 0.451 nan 8.380 nan 0.000 0.488 196 V N 0.578 120.388 119.914 -0.173 0.000 2.735 196 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 196 V C -0.405 175.618 176.094 -0.119 0.000 1.061 196 V CA -0.810 61.392 62.300 -0.164 0.000 0.913 196 V CB 1.769 33.488 31.823 -0.174 0.000 1.005 196 V HN 0.847 nan 8.190 nan 0.000 0.428 197 A N 2.206 124.960 122.820 -0.110 0.000 2.449 197 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 197 A C -1.393 176.162 177.584 -0.048 0.000 1.048 197 A CA -0.489 51.505 52.037 -0.072 0.000 0.708 197 A CB 1.419 20.376 19.000 -0.072 0.000 1.274 197 A HN 1.089 nan 8.150 nan 0.000 0.410 198 H N 3.871 122.855 119.070 -0.143 0.000 2.716 198 H HA 0.416 4.972 4.556 -0.000 0.000 0.260 198 H C -2.115 173.155 175.328 -0.096 0.000 1.280 198 H CA -1.694 54.259 56.048 -0.158 0.000 1.506 198 H CB 1.457 31.118 29.762 -0.168 0.000 1.514 198 H HN 0.335 nan 8.280 nan 0.000 0.502 199 P HA -0.305 nan 4.420 nan 0.000 0.217 199 P C 1.447 178.581 177.300 -0.277 0.000 1.162 199 P CA 2.256 65.223 63.100 -0.221 0.000 0.901 199 P CB 0.058 31.646 31.700 -0.186 0.000 0.793 200 A N 0.433 122.972 122.820 -0.469 0.000 1.940 200 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 200 A C 2.238 179.713 177.584 -0.182 0.000 1.190 200 A CA 3.057 54.878 52.037 -0.359 0.000 0.647 200 A CB -1.490 17.236 19.000 -0.456 0.000 0.821 200 A HN 0.470 nan 8.150 nan 0.000 0.457 201 S N -2.872 112.750 115.700 -0.130 0.000 2.593 201 S HA 0.361 4.831 4.470 -0.000 0.000 0.236 201 S C 0.495 175.123 174.600 0.047 0.000 0.991 201 S CA 0.788 59.037 58.200 0.081 0.000 0.963 201 S CB -0.199 63.167 63.200 0.276 0.000 0.865 201 S HN 0.748 nan 8.310 nan 0.000 0.488 202 S N 1.957 117.646 115.700 -0.019 0.000 3.559 202 S HA -0.125 4.345 4.470 -0.000 0.000 0.369 202 S C 0.214 174.821 174.600 0.011 0.000 0.987 202 S CA 0.985 59.175 58.200 -0.017 0.000 1.187 202 S CB -2.041 61.150 63.200 -0.015 0.000 0.914 202 S HN 0.959 nan 8.310 nan 0.000 0.480 203 T N 0.328 114.906 114.554 0.039 0.000 2.867 203 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 203 T C -0.400 174.302 174.700 0.004 0.000 1.000 203 T CA -0.918 61.202 62.100 0.033 0.000 1.042 203 T CB 2.021 70.921 68.868 0.053 0.000 0.973 203 T HN 0.345 nan 8.240 nan 0.000 0.465 204 K N 1.641 122.032 120.400 -0.016 0.000 2.601 204 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 204 K C -1.990 174.585 176.600 -0.041 0.000 0.966 204 K CA -0.633 55.633 56.287 -0.034 0.000 0.827 204 K CB 1.293 33.774 32.500 -0.032 0.000 1.178 204 K HN 0.501 nan 8.250 nan 0.000 0.437 205 V N 3.455 123.332 119.914 -0.061 0.000 2.656 205 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 205 V C -1.068 174.978 176.094 -0.079 0.000 1.051 205 V CA -0.789 61.471 62.300 -0.065 0.000 0.893 205 V CB 2.103 33.878 31.823 -0.080 0.000 0.999 205 V HN 0.838 nan 8.190 nan 0.000 0.426 206 D N 3.214 123.577 120.400 -0.061 0.000 2.502 206 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 206 D C -0.717 175.556 176.300 -0.045 0.000 1.092 206 D CA -0.641 53.321 54.000 -0.063 0.000 0.839 206 D CB 2.614 43.391 40.800 -0.038 0.000 1.264 206 D HN 0.246 nan 8.370 nan 0.000 0.511 207 K N 1.574 121.940 120.400 -0.057 0.000 2.559 207 K HA 0.222 4.542 4.320 -0.000 0.000 0.249 207 K C -0.423 176.194 176.600 0.028 0.000 0.958 207 K CA -0.577 55.699 56.287 -0.017 0.000 0.901 207 K CB 1.506 33.984 32.500 -0.038 0.000 1.124 207 K HN 0.124 nan 8.250 nan 0.000 0.437 208 K N 3.410 123.851 120.400 0.068 0.000 2.382 208 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 208 K C -0.238 176.465 176.600 0.171 0.000 1.009 208 K CA -0.221 56.140 56.287 0.123 0.000 0.970 208 K CB 0.505 33.071 32.500 0.110 0.000 0.934 208 K HN 0.478 nan 8.250 nan 0.000 0.479 209 I N 5.671 126.396 120.570 0.258 0.000 2.310 209 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 209 I C 0.228 176.625 176.117 0.467 0.000 1.073 209 I CA -0.175 61.310 61.300 0.308 0.000 1.216 209 I CB 0.478 38.634 38.000 0.260 0.000 1.415 209 I HN 0.630 nan 8.210 nan 0.000 0.480 210 E N 7.074 127.477 120.200 0.338 0.000 2.250 210 E HA 0.492 4.842 4.350 -0.000 0.000 0.269 210 E C -2.513 174.318 176.600 0.385 0.000 1.018 210 E CA -1.976 54.606 56.400 0.303 0.000 0.873 210 E CB 0.593 30.386 29.700 0.155 0.000 1.134 210 E HN 0.217 nan 8.360 nan 0.000 0.403 211 P HA 0.104 nan 4.420 nan 0.000 0.272 211 P C -0.551 176.857 177.300 0.180 0.000 1.223 211 P CA -0.188 63.083 63.100 0.286 0.000 0.784 211 P CB 0.493 32.202 31.700 0.014 0.000 0.923 212 R N 1.340 121.945 120.500 0.176 0.000 2.449 212 R HA 0.194 4.534 4.340 -0.000 0.000 0.296 212 R C 0.151 176.494 176.300 0.072 0.000 1.047 212 R CA -0.350 55.815 56.100 0.110 0.000 1.018 212 R CB 0.017 30.374 30.300 0.096 0.000 0.962 212 R HN 0.269 nan 8.270 nan 0.000 0.428 213 V N 0.000 119.946 119.914 0.054 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.322 62.300 0.036 0.000 1.235 213 V CB 0.000 31.840 31.823 0.028 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556