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 1ar6_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNSASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY IPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.584 177.584 -0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 20 A CB 0.000 19.001 19.000 0.001 0.000 0.831 21 A N 1.566 124.385 122.820 -0.001 0.000 2.454 21 A HA 0.557 4.877 4.320 0.000 0.000 0.260 21 A C 0.734 178.317 177.584 -0.003 0.000 1.106 21 A CA 0.872 52.908 52.037 -0.001 0.000 0.780 21 A CB -0.385 18.614 19.000 -0.001 0.000 1.044 21 A HN 1.348 nan 8.150 nan 0.000 0.498 22 T N -0.153 114.400 114.554 -0.001 0.000 2.934 22 T HA 0.411 4.762 4.350 0.000 0.000 0.283 22 T C 1.394 176.093 174.700 -0.002 0.000 1.005 22 T CA 0.059 62.158 62.100 -0.001 0.000 1.041 22 T CB 1.153 70.021 68.868 0.001 0.000 1.042 22 T HN 1.185 nan 8.240 nan 0.000 0.505 23 S N 1.569 117.267 115.700 -0.003 0.000 2.387 23 S HA -0.253 4.217 4.470 0.000 0.000 0.230 23 S C 1.776 176.377 174.600 0.001 0.000 1.035 23 S CA 1.245 59.444 58.200 -0.002 0.000 1.014 23 S CB -0.773 62.427 63.200 -0.000 0.000 0.836 23 S HN 0.958 nan 8.310 nan 0.000 0.466 24 R N 1.122 121.625 120.500 0.004 0.000 2.334 24 R HA 0.266 4.606 4.340 0.000 0.000 0.220 24 R C -0.939 175.367 176.300 0.009 0.000 0.917 24 R CA -0.112 55.992 56.100 0.006 0.000 1.073 24 R CB -0.383 29.921 30.300 0.007 0.000 1.056 24 R HN 0.180 nan 8.270 nan 0.000 0.506 25 D N 2.278 122.683 120.400 0.008 0.000 2.414 25 D HA 0.150 4.790 4.640 0.000 0.000 0.242 25 D C 0.022 176.330 176.300 0.013 0.000 1.129 25 D CA 0.245 54.252 54.000 0.011 0.000 0.885 25 D CB 1.226 42.031 40.800 0.008 0.000 1.198 25 D HN 0.361 nan 8.370 nan 0.000 0.437 26 A N 2.449 125.282 122.820 0.021 0.000 2.445 26 A HA 0.256 4.576 4.320 0.000 0.000 0.242 26 A C 0.518 178.105 177.584 0.004 0.000 1.075 26 A CA -0.360 51.689 52.037 0.021 0.000 0.777 26 A CB 0.083 19.105 19.000 0.038 0.000 1.013 26 A HN 0.576 nan 8.150 nan 0.000 0.493 27 L N 2.153 123.373 121.223 -0.005 0.000 2.476 27 L HA 0.232 4.573 4.340 0.000 0.000 0.264 27 L C -1.725 175.132 176.870 -0.021 0.000 1.224 27 L CA -1.611 53.221 54.840 -0.013 0.000 0.821 27 L CB -0.134 41.914 42.059 -0.017 0.000 1.101 27 L HN 0.482 nan 8.230 nan 0.000 0.488 28 P HA -0.008 nan 4.420 nan 0.000 0.265 28 P C -0.946 176.336 177.300 -0.031 0.000 1.187 28 P CA -0.068 63.023 63.100 -0.015 0.000 0.766 28 P CB 0.157 31.854 31.700 -0.006 0.000 0.820 29 N N 1.000 119.684 118.700 -0.025 0.000 2.441 29 N HA 0.059 4.799 4.740 0.000 0.000 0.251 29 N C 0.015 175.515 175.510 -0.017 0.000 1.242 29 N CA 0.483 53.505 53.050 -0.046 0.000 0.898 29 N CB -0.143 38.342 38.487 -0.003 0.000 1.100 29 N HN 0.301 nan 8.380 nan 0.000 0.443 30 T N 2.414 116.938 114.554 -0.050 0.000 2.794 30 T HA 0.139 4.489 4.350 0.000 0.000 0.296 30 T C 0.185 174.938 174.700 0.087 0.000 0.949 30 T CA -0.443 61.655 62.100 -0.004 0.000 1.101 30 T CB 0.608 69.457 68.868 -0.031 0.000 0.905 30 T HN 0.190 nan 8.240 nan 0.000 0.516 31 E N 1.946 122.207 120.200 0.100 0.000 2.249 31 E HA 0.464 4.814 4.350 0.000 0.000 0.280 31 E C 0.031 176.687 176.600 0.093 0.000 1.016 31 E CA -0.600 55.885 56.400 0.141 0.000 0.830 31 E CB 1.338 31.077 29.700 0.066 0.000 1.081 31 E HN 0.747 nan 8.360 nan 0.000 0.395 32 A N 2.727 125.607 122.820 0.100 0.000 2.540 32 A HA 0.283 4.603 4.320 0.000 0.000 0.239 32 A C 0.244 177.844 177.584 0.026 0.000 1.061 32 A CA 0.187 52.259 52.037 0.057 0.000 0.758 32 A CB -0.078 18.950 19.000 0.046 0.000 0.991 32 A HN 0.594 nan 8.150 nan 0.000 0.502 33 S N 1.540 117.253 115.700 0.022 0.000 2.536 33 S HA 0.762 5.232 4.470 0.000 0.000 0.271 33 S C 0.066 174.674 174.600 0.013 0.000 1.134 33 S CA -0.158 58.050 58.200 0.014 0.000 0.897 33 S CB 1.391 64.600 63.200 0.013 0.000 1.094 33 S HN 1.539 nan 8.310 nan 0.000 0.473 34 G N 1.120 109.927 108.800 0.011 0.000 2.606 34 G HA2 0.743 4.703 3.960 0.000 0.000 0.262 34 G HA3 0.743 4.703 3.960 0.000 0.000 0.262 34 G C -2.832 172.077 174.900 0.015 0.000 1.394 34 G CA -1.870 43.237 45.100 0.012 0.000 1.044 34 G HN 0.635 nan 8.290 nan 0.000 0.553 35 P HA 0.302 nan 4.420 nan 0.000 0.269 35 P C -0.382 176.938 177.300 0.034 0.000 1.215 35 P CA 0.112 63.227 63.100 0.026 0.000 0.780 35 P CB 1.234 32.951 31.700 0.029 0.000 0.898 36 T N 0.070 114.650 114.554 0.044 0.000 2.916 36 T HA 0.446 4.796 4.350 0.000 0.000 0.305 36 T C -1.809 172.950 174.700 0.099 0.000 1.119 36 T CA -0.532 61.603 62.100 0.058 0.000 1.008 36 T CB 0.690 69.577 68.868 0.032 0.000 1.129 36 T HN 0.610 nan 8.240 nan 0.000 0.480 37 H N 1.958 121.029 119.070 0.001 0.000 2.661 37 H HA 0.549 5.105 4.556 0.000 0.000 0.243 37 H C -0.568 174.761 175.328 0.001 0.000 1.410 37 H CA -0.145 55.904 56.048 0.001 0.000 1.509 37 H CB 0.123 29.886 29.762 0.001 0.000 1.761 37 H HN 0.770 nan 8.280 nan 0.000 0.576 38 S N 1.428 117.186 115.700 0.097 0.000 2.794 38 S HA 0.341 4.811 4.470 0.000 0.000 0.299 38 S C 0.321 174.944 174.600 0.039 0.000 1.179 38 S CA -1.097 57.154 58.200 0.086 0.000 0.838 38 S CB 1.832 65.066 63.200 0.056 0.000 1.206 38 S HN 0.446 nan 8.310 nan 0.000 0.523 39 K N 0.417 120.838 120.400 0.035 0.000 2.487 39 K HA 0.152 4.472 4.320 0.000 0.000 0.192 39 K C -0.263 176.343 176.600 0.010 0.000 1.027 39 K CA 0.332 56.630 56.287 0.018 0.000 1.054 39 K CB -0.071 32.441 32.500 0.019 0.000 0.824 39 K HN 0.556 nan 8.250 nan 0.000 0.510 40 E N 1.810 122.017 120.200 0.011 0.000 2.299 40 E HA 0.047 4.397 4.350 0.000 0.000 0.272 40 E C 0.001 176.602 176.600 0.001 0.000 1.043 40 E CA 0.009 56.414 56.400 0.007 0.000 0.895 40 E CB 0.431 30.137 29.700 0.009 0.000 1.011 40 E HN 0.260 nan 8.360 nan 0.000 0.432 41 I N 0.793 121.363 120.570 -0.001 0.000 2.934 41 I HA 0.267 4.437 4.170 0.000 0.000 0.312 41 I C -2.086 174.029 176.117 -0.003 0.000 1.342 41 I CA -2.058 59.239 61.300 -0.005 0.000 0.946 41 I CB 0.517 38.514 38.000 -0.006 0.000 2.034 41 I HN 0.216 nan 8.210 nan 0.000 0.604 42 P HA -0.246 nan 4.420 nan 0.000 0.216 42 P C 1.767 179.066 177.300 -0.001 0.000 1.154 42 P CA 2.080 65.180 63.100 -0.000 0.000 0.865 42 P CB 0.259 31.960 31.700 0.001 0.000 0.789 43 A N -0.625 122.193 122.820 -0.003 0.000 1.972 43 A HA -0.054 4.266 4.320 0.000 0.000 0.219 43 A C 1.423 179.005 177.584 -0.004 0.000 1.169 43 A CA 0.753 52.788 52.037 -0.004 0.000 0.635 43 A CB -1.149 17.848 19.000 -0.007 0.000 0.810 43 A HN 0.158 nan 8.150 nan 0.000 0.446 44 L N -0.209 121.011 121.223 -0.005 0.000 2.349 44 L HA 0.453 4.794 4.340 0.000 0.000 0.275 44 L C 0.528 177.397 176.870 -0.002 0.000 1.115 44 L CA -0.216 54.622 54.840 -0.004 0.000 0.820 44 L CB 1.380 43.436 42.059 -0.005 0.000 1.135 44 L HN 0.302 nan 8.230 nan 0.000 0.445 45 T N 1.458 116.011 114.554 -0.001 0.000 2.612 45 T HA 0.776 5.126 4.350 0.000 0.000 0.296 45 T C -1.897 172.803 174.700 0.001 0.000 1.148 45 T CA -0.029 62.071 62.100 0.000 0.000 1.077 45 T CB 1.750 70.619 68.868 0.001 0.000 1.591 45 T HN 0.613 nan 8.240 nan 0.000 0.479 46 A N 1.579 124.400 122.820 0.002 0.000 2.741 46 A HA 0.526 4.846 4.320 0.000 0.000 0.298 46 A C 0.863 178.449 177.584 0.002 0.000 1.153 46 A CA 0.099 52.137 52.037 0.002 0.000 0.816 46 A CB 0.137 19.139 19.000 0.002 0.000 1.396 46 A HN 1.444 nan 8.150 nan 0.000 0.407 47 V N 0.027 119.942 119.914 0.002 0.000 3.186 47 V HA -0.134 3.986 4.120 0.000 0.000 0.270 47 V C 1.501 177.597 176.094 0.003 0.000 1.149 47 V CA 2.353 64.654 62.300 0.003 0.000 1.160 47 V CB -0.850 30.974 31.823 0.002 0.000 0.758 47 V HN 0.709 nan 8.190 nan 0.000 0.516 48 E N 2.125 122.327 120.200 0.003 0.000 2.160 48 E HA -0.177 4.173 4.350 0.000 0.000 0.195 48 E C 2.412 179.015 176.600 0.005 0.000 0.991 48 E CA 2.112 58.514 56.400 0.003 0.000 0.810 48 E CB -0.829 28.872 29.700 0.003 0.000 0.742 48 E HN 0.943 nan 8.360 nan 0.000 0.466 49 T N -3.139 111.419 114.554 0.006 0.000 2.897 49 T HA -0.080 4.270 4.350 0.000 0.000 0.271 49 T C 1.800 176.506 174.700 0.009 0.000 1.084 49 T CA 1.117 63.221 62.100 0.007 0.000 1.123 49 T CB -0.324 68.548 68.868 0.007 0.000 0.865 49 T HN 0.365 nan 8.240 nan 0.000 0.496 50 G N 0.839 109.645 108.800 0.009 0.000 2.176 50 G HA2 0.034 3.994 3.960 0.000 0.000 0.232 50 G HA3 0.034 3.994 3.960 0.000 0.000 0.232 50 G C 0.211 175.118 174.900 0.012 0.000 0.986 50 G CA -0.079 45.027 45.100 0.010 0.000 0.643 50 G HN 1.235 nan 8.290 nan 0.000 0.522 51 A N -0.005 122.821 122.820 0.011 0.000 2.295 51 A HA 0.809 5.129 4.320 0.000 0.000 0.318 51 A C 0.402 177.992 177.584 0.009 0.000 1.134 51 A CA 0.617 52.660 52.037 0.011 0.000 0.827 51 A CB 0.856 19.863 19.000 0.011 0.000 1.136 51 A HN 0.656 nan 8.150 nan 0.000 0.493 52 T N 2.069 116.629 114.554 0.009 0.000 2.799 52 T HA 0.214 4.564 4.350 0.000 0.000 0.286 52 T C 0.280 174.984 174.700 0.006 0.000 0.973 52 T CA -0.323 61.781 62.100 0.007 0.000 1.035 52 T CB 0.373 69.246 68.868 0.008 0.000 0.932 52 T HN 0.638 nan 8.240 nan 0.000 0.469 53 N N 4.418 123.121 118.700 0.005 0.000 2.438 53 N HA 0.105 4.846 4.740 0.000 0.000 0.267 53 N C -2.008 173.504 175.510 0.004 0.000 1.222 53 N CA -1.690 51.362 53.050 0.004 0.000 0.930 53 N CB 0.638 39.127 38.487 0.003 0.000 1.083 53 N HN 0.257 nan 8.380 nan 0.000 0.476 54 P HA 0.130 nan 4.420 nan 0.000 0.228 54 P C -0.308 176.993 177.300 0.003 0.000 1.748 54 P CA 0.074 63.177 63.100 0.004 0.000 0.909 54 P CB -0.184 31.519 31.700 0.005 0.000 1.882 55 L N 0.434 121.658 121.223 0.002 0.000 2.439 55 L HA 0.471 4.811 4.340 0.000 0.000 0.261 55 L C 0.813 177.683 176.870 0.001 0.000 1.153 55 L CA -0.919 53.922 54.840 0.002 0.000 0.808 55 L CB 1.182 43.242 42.059 0.001 0.000 1.126 55 L HN -0.049 nan 8.230 nan 0.000 0.460 56 V N -1.398 118.517 119.914 0.001 0.000 2.914 56 V HA 0.422 4.542 4.120 0.000 0.000 0.314 56 V C -2.129 173.965 176.094 0.000 0.000 1.084 56 V CA -1.595 60.705 62.300 -0.000 0.000 0.963 56 V CB 1.343 33.167 31.823 0.001 0.000 1.025 56 V HN 0.489 nan 8.190 nan 0.000 0.432 57 P HA -0.198 nan 4.420 nan 0.000 0.216 57 P C 1.733 179.034 177.300 0.002 0.000 1.154 57 P CA 2.502 65.602 63.100 -0.000 0.000 0.865 57 P CB -0.132 31.567 31.700 -0.003 0.000 0.789 58 S N -1.395 114.308 115.700 0.005 0.000 2.537 58 S HA -0.143 4.327 4.470 0.000 0.000 0.240 58 S C 1.466 176.070 174.600 0.006 0.000 0.981 58 S CA 1.087 59.291 58.200 0.008 0.000 0.948 58 S CB -0.997 62.210 63.200 0.011 0.000 0.759 58 S HN 0.134 nan 8.310 nan 0.000 0.531 59 D N 1.865 122.268 120.400 0.004 0.000 2.234 59 D HA 0.002 4.642 4.640 0.000 0.000 0.205 59 D C 1.844 178.145 176.300 0.002 0.000 0.962 59 D CA 1.775 55.777 54.000 0.003 0.000 0.855 59 D CB -0.015 40.786 40.800 0.002 0.000 0.951 59 D HN 0.777 nan 8.370 nan 0.000 0.500 60 T N -2.817 111.737 114.554 0.001 0.000 2.986 60 T HA 0.264 4.615 4.350 0.000 0.000 0.264 60 T C 0.576 175.276 174.700 0.000 0.000 0.964 60 T CA -0.255 61.845 62.100 -0.000 0.000 0.895 60 T CB 0.167 69.034 68.868 -0.001 0.000 1.163 60 T HN -0.023 nan 8.240 nan 0.000 0.517 61 V N -1.507 118.408 119.914 0.002 0.000 3.158 61 V HA 0.628 4.748 4.120 0.000 0.000 0.311 61 V C -1.196 174.901 176.094 0.005 0.000 1.181 61 V CA -1.431 60.871 62.300 0.003 0.000 1.054 61 V CB 1.892 33.716 31.823 0.002 0.000 1.085 61 V HN 0.181 nan 8.190 nan 0.000 0.446 62 Q N 1.624 121.427 119.800 0.006 0.000 2.304 62 Q HA 0.523 4.863 4.340 0.000 0.000 0.260 62 Q C -0.050 175.955 176.000 0.009 0.000 0.965 62 Q CA 0.001 55.809 55.803 0.009 0.000 0.898 62 Q CB 1.448 30.192 28.738 0.009 0.000 1.196 62 Q HN 1.029 nan 8.270 nan 0.000 0.402 63 T N -0.373 114.189 114.554 0.012 0.000 2.942 63 T HA 0.699 5.049 4.350 0.000 0.000 0.289 63 T C -0.259 174.455 174.700 0.024 0.000 1.044 63 T CA -1.144 60.964 62.100 0.015 0.000 1.023 63 T CB 1.591 70.469 68.868 0.016 0.000 1.123 63 T HN 0.679 nan 8.240 nan 0.000 0.512 64 R N 0.030 120.544 120.500 0.024 0.000 2.691 64 R HA 0.446 4.786 4.340 0.000 0.000 0.259 64 R C -0.140 176.203 176.300 0.072 0.000 1.048 64 R CA -1.001 55.124 56.100 0.043 0.000 1.086 64 R CB 0.637 30.953 30.300 0.027 0.000 1.166 64 R HN 0.850 nan 8.270 nan 0.000 0.526 65 H N 0.910 119.972 119.070 -0.013 0.000 2.767 65 H HA 0.242 4.798 4.556 0.000 0.000 0.316 65 H C -1.126 174.187 175.328 -0.025 0.000 1.059 65 H CA -0.306 55.731 56.048 -0.018 0.000 1.461 65 H CB 0.882 30.636 29.762 -0.014 0.000 1.475 65 H HN 0.238 nan 8.280 nan 0.000 0.531 66 V N 6.339 126.002 119.914 -0.418 0.000 2.656 66 V HA 0.103 4.223 4.120 0.000 0.000 0.307 66 V C -0.244 175.538 176.094 -0.521 0.000 1.051 66 V CA -0.899 61.164 62.300 -0.395 0.000 0.893 66 V CB 1.991 33.696 31.823 -0.196 0.000 0.999 66 V HN 0.536 nan 8.190 nan 0.000 0.426 67 V N 4.119 123.758 119.914 -0.458 0.000 2.339 67 V HA 0.248 4.368 4.120 0.000 0.000 0.261 67 V C 0.220 175.980 176.094 -0.556 0.000 1.058 67 V CA -0.425 61.634 62.300 -0.402 0.000 0.897 67 V CB 1.095 32.764 31.823 -0.257 0.000 1.052 67 V HN 0.923 nan 8.190 nan 0.000 0.480 68 Q N 3.872 123.437 119.800 -0.391 0.000 2.281 68 Q HA 0.111 4.451 4.340 0.000 0.000 0.267 68 Q C 0.712 176.513 176.000 -0.333 0.000 1.053 68 Q CA 0.513 56.113 55.803 -0.338 0.000 0.905 68 Q CB 0.401 29.043 28.738 -0.161 0.000 1.195 68 Q HN 0.662 nan 8.270 nan 0.000 0.398 69 H N 2.999 122.052 119.070 -0.029 0.000 2.582 69 H HA 0.209 4.765 4.556 0.000 0.000 0.269 69 H C -0.055 175.263 175.328 -0.017 0.000 0.962 69 H CA 0.165 56.200 56.048 -0.021 0.000 1.230 69 H CB 0.471 30.221 29.762 -0.020 0.000 1.445 69 H HN 0.429 nan 8.280 nan 0.000 0.528 70 R N 1.747 122.287 120.500 0.066 0.000 2.623 70 R HA 0.138 4.478 4.340 0.000 0.000 0.271 70 R C 0.549 176.861 176.300 0.021 0.000 1.043 70 R CA 0.271 56.393 56.100 0.036 0.000 1.083 70 R CB 0.573 30.880 30.300 0.011 0.000 0.974 70 R HN 0.223 nan 8.270 nan 0.000 0.436 71 S N 1.154 116.864 115.700 0.017 0.000 2.634 71 S HA 0.367 4.837 4.470 0.000 0.000 0.296 71 S C 0.223 174.824 174.600 0.002 0.000 1.104 71 S CA -1.085 57.121 58.200 0.009 0.000 0.920 71 S CB 2.141 65.349 63.200 0.013 0.000 1.111 71 S HN 0.639 nan 8.310 nan 0.000 0.493 72 R N 1.013 121.511 120.500 -0.003 0.000 2.449 72 R HA 0.158 4.498 4.340 0.000 0.000 0.262 72 R C 1.807 178.104 176.300 -0.005 0.000 1.006 72 R CA 0.508 56.604 56.100 -0.008 0.000 1.104 72 R CB -0.233 30.058 30.300 -0.015 0.000 1.206 72 R HN 0.848 nan 8.270 nan 0.000 0.538 73 S N 0.712 116.412 115.700 0.001 0.000 2.374 73 S HA -0.257 4.213 4.470 0.000 0.000 0.227 73 S C 1.741 176.346 174.600 0.008 0.000 1.037 73 S CA 1.251 59.454 58.200 0.004 0.000 1.024 73 S CB -0.094 63.109 63.200 0.005 0.000 0.861 73 S HN 0.413 nan 8.310 nan 0.000 0.456 74 E N 1.086 121.290 120.200 0.008 0.000 2.482 74 E HA 0.007 4.357 4.350 0.000 0.000 0.196 74 E C 0.994 177.611 176.600 0.029 0.000 1.047 74 E CA 0.719 57.128 56.400 0.014 0.000 0.869 74 E CB 0.036 29.741 29.700 0.009 0.000 0.836 74 E HN 0.810 nan 8.360 nan 0.000 0.520 75 S N -0.308 115.400 115.700 0.013 0.000 2.575 75 S HA 0.081 4.552 4.470 0.000 0.000 0.237 75 S C 0.519 175.113 174.600 -0.011 0.000 0.975 75 S CA -0.389 57.811 58.200 -0.000 0.000 0.960 75 S CB 0.256 63.424 63.200 -0.053 0.000 0.822 75 S HN 0.125 nan 8.310 nan 0.000 0.472 76 S N 1.603 117.311 115.700 0.014 0.000 2.573 76 S HA 0.244 4.714 4.470 0.000 0.000 0.277 76 S C 1.419 176.053 174.600 0.056 0.000 1.346 76 S CA -0.772 57.436 58.200 0.014 0.000 1.034 76 S CB 0.015 63.226 63.200 0.019 0.000 0.879 76 S HN 0.144 nan 8.310 nan 0.000 0.528 77 I N 1.260 121.857 120.570 0.045 0.000 2.194 77 I HA -0.174 3.996 4.170 0.000 0.000 0.246 77 I C 2.646 178.937 176.117 0.290 0.000 1.093 77 I CA 1.904 63.297 61.300 0.155 0.000 1.355 77 I CB -1.829 36.174 38.000 0.005 0.000 1.046 77 I HN 0.868 nan 8.210 nan 0.000 0.413 78 E N 1.061 121.354 120.200 0.154 0.000 2.038 78 E HA -0.171 4.179 4.350 0.000 0.000 0.195 78 E C 2.384 179.063 176.600 0.132 0.000 1.000 78 E CA 2.015 58.499 56.400 0.140 0.000 0.803 78 E CB -0.117 29.630 29.700 0.078 0.000 0.750 78 E HN 0.316 nan 8.360 nan 0.000 0.448 79 S N -0.402 115.355 115.700 0.095 0.000 2.382 79 S HA -0.113 4.357 4.470 0.000 0.000 0.228 79 S C 1.590 176.219 174.600 0.048 0.000 1.027 79 S CA 0.927 59.161 58.200 0.057 0.000 0.991 79 S CB -0.486 62.740 63.200 0.043 0.000 0.823 79 S HN 0.393 nan 8.310 nan 0.000 0.469 80 F N 1.356 121.245 119.950 -0.101 0.000 2.161 80 F HA -0.060 4.468 4.527 0.000 0.000 0.300 80 F C 1.332 176.911 175.800 -0.368 0.000 1.089 80 F CA 1.215 59.058 58.000 -0.261 0.000 1.282 80 F CB -0.295 38.487 39.000 -0.363 0.000 1.010 80 F HN 0.158 nan 8.300 nan 0.000 0.485 81 F N -0.020 119.871 119.950 -0.099 0.000 2.776 81 F HA 0.349 4.876 4.527 0.000 0.000 0.300 81 F C 1.813 177.498 175.800 -0.192 0.000 1.116 81 F CA 0.370 58.241 58.000 -0.215 0.000 1.375 81 F CB -0.836 38.088 39.000 -0.125 0.000 1.109 81 F HN -0.044 nan 8.300 nan 0.000 0.585 82 A N 1.325 124.146 122.820 0.003 0.000 3.004 82 A HA 0.242 4.562 4.320 0.000 0.000 0.252 82 A C 0.416 177.961 177.584 -0.065 0.000 1.802 82 A CA 0.217 52.238 52.037 -0.027 0.000 1.424 82 A CB -0.860 18.132 19.000 -0.014 0.000 1.005 82 A HN 0.022 nan 8.150 nan 0.000 0.631 83 R N -0.386 120.067 120.500 -0.079 0.000 2.651 83 R HA 0.440 4.780 4.340 0.000 0.000 0.278 83 R C -0.012 176.244 176.300 -0.073 0.000 1.010 83 R CA -0.299 55.749 56.100 -0.087 0.000 0.896 83 R CB 1.622 31.854 30.300 -0.112 0.000 1.211 83 R HN 0.373 nan 8.270 nan 0.000 0.456 84 G N 0.494 109.258 108.800 -0.061 0.000 2.370 84 G HA2 0.518 4.478 3.960 0.000 0.000 0.272 84 G HA3 0.518 4.478 3.960 0.000 0.000 0.272 84 G C -0.688 174.243 174.900 0.053 0.000 1.208 84 G CA -0.158 44.931 45.100 -0.019 0.000 0.856 84 G HN 0.568 nan 8.290 nan 0.000 0.500 85 A N 1.727 124.581 122.820 0.057 0.000 2.355 85 A HA 0.525 4.845 4.320 0.000 0.000 0.317 85 A C 0.038 177.596 177.584 -0.042 0.000 1.094 85 A CA -0.563 51.501 52.037 0.045 0.000 0.764 85 A CB 1.175 20.158 19.000 -0.029 0.000 1.230 85 A HN 1.070 nan 8.150 nan 0.000 0.448 86 C N 3.188 122.400 119.300 -0.147 0.000 2.651 86 C HA 0.378 4.838 4.460 0.000 0.000 0.410 86 C C 1.615 176.399 174.990 -0.343 0.000 1.372 86 C CA 0.474 59.154 59.018 -0.564 0.000 1.707 86 C CB -1.101 26.331 27.740 -0.513 0.000 2.501 86 C HN 1.094 nan 8.230 nan 0.000 0.598 87 V N 3.336 123.019 119.914 -0.386 0.000 3.621 87 V HA 0.388 4.508 4.120 0.000 0.000 0.263 87 V C 0.669 176.574 176.094 -0.314 0.000 1.272 87 V CA 0.689 62.859 62.300 -0.216 0.000 1.080 87 V CB -0.470 31.323 31.823 -0.050 0.000 0.816 87 V HN 0.888 nan 8.190 nan 0.000 0.451 88 T N -0.042 114.185 114.554 -0.546 0.000 2.775 88 T HA 0.624 4.974 4.350 0.000 0.000 0.320 88 T C -2.038 172.340 174.700 -0.537 0.000 1.597 88 T CA -0.365 61.353 62.100 -0.636 0.000 1.022 88 T CB 1.833 69.882 68.868 -1.364 0.000 1.485 88 T HN 0.214 nan 8.240 nan 0.000 0.494 89 I N 3.303 123.636 120.570 -0.396 0.000 2.447 89 I HA 0.451 4.621 4.170 0.000 0.000 0.287 89 I C -0.324 175.661 176.117 -0.220 0.000 1.023 89 I CA -0.722 60.416 61.300 -0.270 0.000 1.083 89 I CB 1.866 39.764 38.000 -0.171 0.000 1.245 89 I HN 0.484 nan 8.210 nan 0.000 0.434 90 M N 5.118 124.615 119.600 -0.172 0.000 2.238 90 M HA 0.401 4.881 4.480 0.000 0.000 0.350 90 M C -0.490 175.797 176.300 -0.022 0.000 1.138 90 M CA -0.376 54.877 55.300 -0.079 0.000 1.040 90 M CB 1.850 34.433 32.600 -0.028 0.000 1.639 90 M HN 0.430 nan 8.290 nan 0.000 0.451 91 T N 3.409 117.963 114.554 0.000 0.000 2.767 91 T HA 0.609 4.959 4.350 0.000 0.000 0.284 91 T C -0.208 174.520 174.700 0.046 0.000 0.973 91 T CA -0.721 61.389 62.100 0.016 0.000 0.996 91 T CB 1.004 69.872 68.868 0.001 0.000 0.927 91 T HN 0.579 nan 8.240 nan 0.000 0.456 92 V N 0.541 120.498 119.914 0.071 0.000 3.102 92 V HA 0.978 5.098 4.120 0.000 0.000 0.312 92 V C -1.173 174.951 176.094 0.049 0.000 1.135 92 V CA -1.283 61.070 62.300 0.089 0.000 1.022 92 V CB 2.299 34.220 31.823 0.162 0.000 1.056 92 V HN 0.869 nan 8.190 nan 0.000 0.436 93 D N 0.528 120.934 120.400 0.011 0.000 2.614 93 D HA 0.444 5.084 4.640 0.000 0.000 0.264 93 D C -0.974 175.261 176.300 -0.107 0.000 1.092 93 D CA -0.668 53.309 54.000 -0.038 0.000 1.071 93 D CB 1.695 42.469 40.800 -0.043 0.000 1.443 93 D HN 0.577 nan 8.370 nan 0.000 0.528 94 N N -0.398 118.222 118.700 -0.133 0.000 2.844 94 N HA 0.337 5.077 4.740 0.000 0.000 0.268 94 N C -1.725 173.699 175.510 -0.143 0.000 1.574 94 N CA -0.363 52.566 53.050 -0.202 0.000 0.838 94 N CB 0.456 38.820 38.487 -0.204 0.000 1.177 94 N HN 0.359 nan 8.380 nan 0.000 0.495 95 S N -0.100 115.497 115.700 -0.171 0.000 2.578 95 S HA 0.727 5.197 4.470 0.000 0.000 0.301 95 S C -0.195 174.238 174.600 -0.278 0.000 1.091 95 S CA -0.811 57.302 58.200 -0.145 0.000 1.032 95 S CB 1.593 64.724 63.200 -0.115 0.000 1.064 95 S HN 0.543 nan 8.310 nan 0.000 0.508 96 A N 2.119 124.665 122.820 -0.456 0.000 2.522 96 A HA 0.351 4.671 4.320 0.000 0.000 0.256 96 A C 0.461 177.855 177.584 -0.317 0.000 1.086 96 A CA -0.148 51.447 52.037 -0.737 0.000 0.763 96 A CB -0.391 18.117 19.000 -0.818 0.000 1.024 96 A HN 0.655 nan 8.150 nan 0.000 0.502 97 S N 1.986 117.557 115.700 -0.214 0.000 2.525 97 S HA 0.384 4.854 4.470 0.000 0.000 0.285 97 S C 0.741 175.312 174.600 -0.047 0.000 1.283 97 S CA 0.561 58.724 58.200 -0.061 0.000 1.072 97 S CB 0.057 63.294 63.200 0.061 0.000 0.867 97 S HN 1.033 nan 8.310 nan 0.000 0.492 98 T N -0.899 113.639 114.554 -0.027 0.000 2.900 98 T HA 0.429 4.779 4.350 0.000 0.000 0.295 98 T C 1.502 176.206 174.700 0.007 0.000 1.044 98 T CA -0.410 61.681 62.100 -0.016 0.000 0.995 98 T CB 1.236 70.086 68.868 -0.030 0.000 1.072 98 T HN 0.504 nan 8.240 nan 0.000 0.473 99 T N 0.735 115.297 114.554 0.013 0.000 2.668 99 T HA -0.349 4.001 4.350 0.000 0.000 0.265 99 T C 1.546 176.258 174.700 0.020 0.000 1.041 99 T CA 2.259 64.372 62.100 0.021 0.000 1.160 99 T CB -1.024 67.854 68.868 0.018 0.000 0.857 99 T HN 0.867 nan 8.240 nan 0.000 0.455 100 N N 1.360 120.068 118.700 0.013 0.000 2.353 100 N HA 0.031 4.771 4.740 0.000 0.000 0.185 100 N C 0.313 175.831 175.510 0.014 0.000 1.098 100 N CA 0.191 53.249 53.050 0.014 0.000 0.872 100 N CB 0.145 38.638 38.487 0.009 0.000 0.970 100 N HN 0.635 nan 8.380 nan 0.000 0.467 101 K N 0.756 121.162 120.400 0.011 0.000 2.553 101 K HA 0.242 4.562 4.320 0.000 0.000 0.250 101 K C -1.773 174.836 176.600 0.015 0.000 0.953 101 K CA -0.632 55.661 56.287 0.010 0.000 0.800 101 K CB 1.988 34.486 32.500 -0.004 0.000 1.243 101 K HN -0.198 nan 8.250 nan 0.000 0.435 102 D N 2.387 122.812 120.400 0.042 0.000 2.387 102 D HA 0.083 4.723 4.640 0.000 0.000 0.251 102 D C -0.507 175.818 176.300 0.042 0.000 1.141 102 D CA -0.372 53.672 54.000 0.073 0.000 0.987 102 D CB 1.088 41.985 40.800 0.161 0.000 1.116 102 D HN 0.490 nan 8.370 nan 0.000 0.491 103 K N 1.008 121.421 120.400 0.022 0.000 2.472 103 K HA -0.017 4.303 4.320 0.000 0.000 0.280 103 K C -0.346 176.290 176.600 0.059 0.000 1.028 103 K CA -0.442 55.794 56.287 -0.085 0.000 1.045 103 K CB 0.276 32.531 32.500 -0.407 0.000 0.902 103 K HN 0.185 nan 8.250 nan 0.000 0.478 104 L N 7.576 128.804 121.223 0.007 0.000 2.385 104 L HA 0.222 4.562 4.340 0.000 0.000 0.281 104 L C -0.915 176.039 176.870 0.141 0.000 1.106 104 L CA 0.248 55.110 54.840 0.036 0.000 0.856 104 L CB -0.354 41.697 42.059 -0.013 0.000 1.186 104 L HN 0.503 nan 8.230 nan 0.000 0.453 105 F N 3.939 123.966 119.950 0.130 0.000 2.507 105 F HA 0.932 5.459 4.527 0.000 0.000 0.327 105 F C -0.151 175.762 175.800 0.188 0.000 1.068 105 F CA -0.954 57.156 58.000 0.182 0.000 0.965 105 F CB 0.862 40.046 39.000 0.307 0.000 1.192 105 F HN 0.566 nan 8.300 nan 0.000 0.476 106 A N 2.096 125.092 122.820 0.293 0.000 2.325 106 A HA 0.793 5.113 4.320 0.000 0.000 0.333 106 A C -1.337 176.418 177.584 0.286 0.000 1.155 106 A CA -0.822 51.310 52.037 0.159 0.000 0.814 106 A CB 1.415 20.504 19.000 0.149 0.000 1.206 106 A HN 0.789 nan 8.150 nan 0.000 0.482 107 V N 1.507 121.531 119.914 0.184 0.000 2.531 107 V HA 0.531 4.651 4.120 0.000 0.000 0.301 107 V C -1.288 174.967 176.094 0.269 0.000 1.034 107 V CA -0.234 62.206 62.300 0.232 0.000 0.865 107 V CB 1.523 33.447 31.823 0.167 0.000 0.995 107 V HN 0.936 nan 8.190 nan 0.000 0.424 108 W N 5.442 126.788 121.300 0.076 0.000 2.781 108 W HA 0.524 5.184 4.660 0.000 0.000 0.333 108 W C -0.454 176.097 176.519 0.055 0.000 1.047 108 W CA -1.156 56.219 57.345 0.051 0.000 1.236 108 W CB 1.571 31.062 29.460 0.052 0.000 1.394 108 W HN 0.452 nan 8.180 nan 0.000 0.466 109 K N 6.656 126.744 120.400 -0.520 0.000 2.338 109 K HA 0.265 4.585 4.320 0.000 0.000 0.290 109 K C 0.130 175.944 176.600 -1.310 0.000 1.069 109 K CA -0.349 55.556 56.287 -0.636 0.000 0.941 109 K CB 0.228 32.508 32.500 -0.366 0.000 1.023 109 K HN 0.558 nan 8.250 nan 0.000 0.477 110 I N 3.356 123.272 120.570 -1.089 0.000 2.741 110 I HA -0.085 4.086 4.170 0.000 0.000 0.288 110 I C 0.694 176.438 176.117 -0.622 0.000 1.192 110 I CA 0.930 61.498 61.300 -1.220 0.000 1.426 110 I CB 0.459 38.197 38.000 -0.437 0.000 1.367 110 I HN 0.605 nan 8.210 nan 0.000 0.563 111 T N 4.817 119.066 114.554 -0.509 0.000 2.827 111 T HA 0.323 4.673 4.350 0.000 0.000 0.328 111 T C -0.118 174.604 174.700 0.036 0.000 1.598 111 T CA -0.612 61.369 62.100 -0.199 0.000 1.043 111 T CB 0.804 69.537 68.868 -0.225 0.000 1.447 111 T HN 0.436 nan 8.240 nan 0.000 0.491 112 Y N 1.220 121.519 120.300 -0.003 0.000 2.485 112 Y HA 0.561 5.111 4.550 0.000 0.000 0.260 112 Y C 1.345 177.209 175.900 -0.060 0.000 1.173 112 Y CA -0.305 57.786 58.100 -0.015 0.000 1.252 112 Y CB -0.169 38.247 38.460 -0.073 0.000 1.123 112 Y HN 0.444 nan 8.280 nan 0.000 0.524 113 K N 0.322 120.637 120.400 -0.141 0.000 2.374 113 K HA 0.040 4.360 4.320 0.000 0.000 0.196 113 K C 0.236 176.785 176.600 -0.085 0.000 1.023 113 K CA 0.288 56.481 56.287 -0.156 0.000 1.103 113 K CB 0.246 32.569 32.500 -0.295 0.000 0.848 113 K HN 0.226 nan 8.250 nan 0.000 0.528 114 D N 0.993 121.403 120.400 0.017 0.000 2.249 114 D HA -0.064 4.576 4.640 0.000 0.000 0.205 114 D C 1.111 177.416 176.300 0.008 0.000 0.962 114 D CA 0.971 54.995 54.000 0.040 0.000 0.860 114 D CB 0.244 41.128 40.800 0.141 0.000 0.955 114 D HN 0.262 nan 8.370 nan 0.000 0.505 115 T N -2.231 112.323 114.554 -0.000 0.000 2.922 115 T HA 0.436 4.786 4.350 0.000 0.000 0.281 115 T C 1.335 176.034 174.700 -0.003 0.000 1.005 115 T CA -0.405 61.691 62.100 -0.008 0.000 0.982 115 T CB 1.814 70.662 68.868 -0.034 0.000 1.158 115 T HN -0.114 nan 8.240 nan 0.000 0.566 116 V N -1.886 118.055 119.914 0.044 0.000 3.455 116 V HA 0.173 4.293 4.120 0.000 0.000 0.250 116 V C 2.224 178.404 176.094 0.143 0.000 1.230 116 V CA 0.311 62.677 62.300 0.110 0.000 1.105 116 V CB -1.036 30.949 31.823 0.271 0.000 0.850 116 V HN 0.812 nan 8.190 nan 0.000 0.461 117 Q N 0.350 120.205 119.800 0.091 0.000 2.016 117 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 117 Q C 2.229 178.268 176.000 0.065 0.000 0.978 117 Q CA 2.049 57.902 55.803 0.082 0.000 0.833 117 Q CB -0.280 28.481 28.738 0.039 0.000 0.895 117 Q HN 0.583 nan 8.270 nan 0.000 0.427 118 L N 1.155 122.392 121.223 0.022 0.000 2.046 118 L HA -0.170 4.170 4.340 0.000 0.000 0.208 118 L C 2.367 179.230 176.870 -0.012 0.000 1.077 118 L CA 1.725 56.562 54.840 -0.004 0.000 0.747 118 L CB -0.496 41.535 42.059 -0.047 0.000 0.896 118 L HN 0.071 nan 8.230 nan 0.000 0.432 119 R N -0.506 119.996 120.500 0.003 0.000 2.094 119 R HA -0.250 4.090 4.340 0.000 0.000 0.239 119 R C 2.586 178.955 176.300 0.116 0.000 1.137 119 R CA 2.097 58.196 56.100 -0.002 0.000 0.943 119 R CB -0.361 29.889 30.300 -0.082 0.000 0.850 119 R HN 0.369 nan 8.270 nan 0.000 0.433 120 R N 0.500 121.152 120.500 0.253 0.000 2.081 120 R HA -0.140 4.200 4.340 0.000 0.000 0.235 120 R C 2.093 178.603 176.300 0.350 0.000 1.131 120 R CA 1.961 58.260 56.100 0.332 0.000 0.960 120 R CB 0.013 30.494 30.300 0.302 0.000 0.856 120 R HN 0.233 nan 8.270 nan 0.000 0.436 121 K N 0.191 120.810 120.400 0.364 0.000 2.026 121 K HA -0.120 4.200 4.320 0.000 0.000 0.208 121 K C 2.139 179.201 176.600 0.769 0.000 1.048 121 K CA 1.358 57.975 56.287 0.550 0.000 0.929 121 K CB -0.164 32.426 32.500 0.150 0.000 0.713 121 K HN 0.193 nan 8.250 nan 0.000 0.439 122 L N 1.165 122.697 121.223 0.516 0.000 2.083 122 L HA -0.183 4.157 4.340 0.000 0.000 0.209 122 L C 1.828 178.980 176.870 0.470 0.000 1.083 122 L CA 1.281 56.346 54.840 0.375 0.000 0.752 122 L CB -0.284 41.509 42.059 -0.443 0.000 0.899 122 L HN 0.230 nan 8.230 nan 0.000 0.433 123 E N -0.654 119.753 120.200 0.344 0.000 2.511 123 E HA -0.117 4.233 4.350 0.000 0.000 0.196 123 E C 1.628 178.416 176.600 0.313 0.000 1.066 123 E CA 0.154 56.827 56.400 0.455 0.000 0.871 123 E CB 0.026 29.980 29.700 0.425 0.000 0.863 123 E HN 0.388 nan 8.360 nan 0.000 0.520 124 F N -0.075 119.917 119.950 0.070 0.000 2.546 124 F HA -0.050 4.477 4.527 0.000 0.000 0.298 124 F C 0.356 175.716 175.800 -0.734 0.000 1.120 124 F CA 0.773 58.527 58.000 -0.411 0.000 1.456 124 F CB 0.218 38.754 39.000 -0.774 0.000 1.088 124 F HN -0.101 nan 8.300 nan 0.000 0.572 125 F N -2.106 118.169 119.950 0.541 0.000 2.577 125 F HA 0.301 4.829 4.527 0.000 0.000 0.318 125 F C 1.172 177.220 175.800 0.413 0.000 1.065 125 F CA -1.082 57.168 58.000 0.418 0.000 0.929 125 F CB 0.856 40.100 39.000 0.407 0.000 1.237 125 F HN -0.473 nan 8.300 nan 0.000 0.468 126 T N -0.401 114.360 114.554 0.345 0.000 2.851 126 T HA -0.001 4.349 4.350 0.000 0.000 0.262 126 T C -0.542 173.974 174.700 -0.307 0.000 1.043 126 T CA 1.384 63.504 62.100 0.033 0.000 1.140 126 T CB -0.186 68.461 68.868 -0.368 0.000 0.872 126 T HN 0.328 nan 8.240 nan 0.000 0.446 127 Y N 0.591 120.973 120.300 0.136 0.000 2.545 127 Y HA 0.607 5.157 4.550 0.000 0.000 0.348 127 Y C 0.014 175.999 175.900 0.141 0.000 1.002 127 Y CA -1.593 56.519 58.100 0.020 0.000 1.039 127 Y CB 1.895 40.410 38.460 0.093 0.000 1.271 127 Y HN 0.024 nan 8.280 nan 0.000 0.467 128 S N 1.356 117.265 115.700 0.349 0.000 2.579 128 S HA 0.840 5.310 4.470 0.000 0.000 0.272 128 S C -1.378 173.433 174.600 0.351 0.000 1.141 128 S CA -1.239 57.244 58.200 0.472 0.000 0.843 128 S CB 2.620 66.170 63.200 0.583 0.000 1.122 128 S HN 0.697 nan 8.310 nan 0.000 0.468 129 R N 0.561 121.209 120.500 0.246 0.000 2.575 129 R HA 0.804 5.144 4.340 0.000 0.000 0.293 129 R C -1.635 174.723 176.300 0.097 0.000 0.983 129 R CA -0.629 55.367 56.100 -0.173 0.000 0.887 129 R CB 1.659 31.784 30.300 -0.291 0.000 1.184 129 R HN 0.775 nan 8.270 nan 0.000 0.445 130 F N -1.492 118.553 119.950 0.158 0.000 2.744 130 F HA 0.388 4.915 4.527 0.000 0.000 0.311 130 F C -1.500 174.446 175.800 0.244 0.000 1.144 130 F CA -1.433 56.666 58.000 0.164 0.000 0.938 130 F CB 0.946 40.000 39.000 0.089 0.000 1.292 130 F HN 0.181 nan 8.300 nan 0.000 0.444 131 D N 2.423 123.089 120.400 0.442 0.000 2.256 131 D HA 0.303 4.943 4.640 0.000 0.000 0.250 131 D C -0.696 175.814 176.300 0.351 0.000 1.093 131 D CA 0.015 54.212 54.000 0.329 0.000 0.882 131 D CB 1.947 42.911 40.800 0.273 0.000 1.185 131 D HN 0.714 nan 8.370 nan 0.000 0.437 132 M N 1.829 121.596 119.600 0.279 0.000 2.129 132 M HA 0.140 4.620 4.480 0.000 0.000 0.348 132 M C -0.326 176.015 176.300 0.068 0.000 1.116 132 M CA -0.437 54.984 55.300 0.202 0.000 1.022 132 M CB 0.999 33.711 32.600 0.187 0.000 1.599 132 M HN 0.223 nan 8.290 nan 0.000 0.449 133 E N 6.099 126.303 120.200 0.008 0.000 2.109 133 E HA 0.380 4.730 4.350 0.000 0.000 0.278 133 E C -1.723 174.838 176.600 -0.065 0.000 0.954 133 E CA -0.425 55.961 56.400 -0.023 0.000 0.779 133 E CB 0.951 30.624 29.700 -0.046 0.000 1.093 133 E HN 0.725 nan 8.360 nan 0.000 0.401 134 L N 4.271 125.448 121.223 -0.078 0.000 2.287 134 L HA 0.377 4.717 4.340 0.000 0.000 0.287 134 L C -0.271 176.376 176.870 -0.373 0.000 1.022 134 L CA -0.551 54.136 54.840 -0.254 0.000 0.814 134 L CB 1.793 43.703 42.059 -0.248 0.000 1.217 134 L HN 0.491 nan 8.230 nan 0.000 0.420 135 T N 2.713 117.007 114.554 -0.433 0.000 2.823 135 T HA 0.579 4.929 4.350 0.000 0.000 0.279 135 T C -0.614 173.799 174.700 -0.479 0.000 0.998 135 T CA -0.292 61.625 62.100 -0.305 0.000 0.994 135 T CB 0.914 69.697 68.868 -0.141 0.000 0.960 135 T HN 0.088 nan 8.240 nan 0.000 0.448 136 F N 1.744 121.674 119.950 -0.034 0.000 2.403 136 F HA 0.488 5.015 4.527 0.000 0.000 0.355 136 F C -0.024 175.651 175.800 -0.208 0.000 1.119 136 F CA -1.123 56.815 58.000 -0.103 0.000 1.007 136 F CB 1.096 39.981 39.000 -0.192 0.000 1.194 136 F HN 0.182 nan 8.300 nan 0.000 0.443 137 V N 4.775 124.707 119.914 0.030 0.000 2.383 137 V HA 0.440 4.560 4.120 0.000 0.000 0.275 137 V C -0.222 175.784 176.094 -0.147 0.000 1.036 137 V CA -0.689 61.562 62.300 -0.082 0.000 0.889 137 V CB 1.459 33.281 31.823 -0.002 0.000 0.985 137 V HN 0.486 nan 8.190 nan 0.000 0.459 138 V N 4.726 124.470 119.914 -0.284 0.000 2.409 138 V HA 0.650 4.770 4.120 0.000 0.000 0.291 138 V C 0.156 176.205 176.094 -0.076 0.000 1.020 138 V CA -0.404 61.728 62.300 -0.280 0.000 0.848 138 V CB 1.944 33.427 31.823 -0.567 0.000 0.990 138 V HN 1.007 nan 8.190 nan 0.000 0.430 139 T N 1.748 116.327 114.554 0.041 0.000 2.861 139 T HA 0.906 5.256 4.350 0.000 0.000 0.287 139 T C -0.477 174.352 174.700 0.215 0.000 1.003 139 T CA -0.554 61.662 62.100 0.192 0.000 0.977 139 T CB 2.100 71.016 68.868 0.081 0.000 0.996 139 T HN 1.030 nan 8.240 nan 0.000 0.448 140 A N 2.980 125.950 122.820 0.250 0.000 2.423 140 A HA 0.938 5.258 4.320 0.000 0.000 0.304 140 A C -0.676 176.843 177.584 -0.109 0.000 1.104 140 A CA -0.989 51.029 52.037 -0.032 0.000 0.757 140 A CB 1.352 20.148 19.000 -0.340 0.000 1.313 140 A HN 1.157 nan 8.150 nan 0.000 0.423 141 N N -0.194 118.399 118.700 -0.178 0.000 2.591 141 N HA 0.464 5.205 4.740 0.000 0.000 0.263 141 N C -1.656 173.715 175.510 -0.231 0.000 1.308 141 N CA -0.509 52.423 53.050 -0.196 0.000 0.837 141 N CB 0.837 39.300 38.487 -0.040 0.000 1.548 141 N HN 0.260 nan 8.380 nan 0.000 0.493 142 F N 0.470 120.382 119.950 -0.063 0.000 2.429 142 F HA 0.271 4.798 4.527 0.000 0.000 0.348 142 F C 2.090 177.863 175.800 -0.045 0.000 1.109 142 F CA -0.082 57.876 58.000 -0.071 0.000 1.232 142 F CB 1.299 40.244 39.000 -0.092 0.000 1.157 142 F HN 0.689 nan 8.300 nan 0.000 0.564 143 T N -2.265 112.387 114.554 0.163 0.000 2.990 143 T HA 0.134 4.484 4.350 0.000 0.000 0.249 143 T C 0.183 174.918 174.700 0.058 0.000 1.039 143 T CA -0.151 61.997 62.100 0.080 0.000 1.036 143 T CB -0.233 68.661 68.868 0.044 0.000 0.994 143 T HN 0.615 nan 8.240 nan 0.000 0.489 144 E N 0.818 121.052 120.200 0.056 0.000 2.244 144 E HA 0.408 4.758 4.350 0.000 0.000 0.266 144 E C -0.163 176.418 176.600 -0.030 0.000 0.914 144 E CA -0.832 55.575 56.400 0.011 0.000 0.794 144 E CB 1.448 31.151 29.700 0.005 0.000 1.210 144 E HN -0.108 nan 8.360 nan 0.000 0.414 145 T N 0.534 115.066 114.554 -0.037 0.000 2.869 145 T HA -0.163 4.187 4.350 0.000 0.000 0.270 145 T C 0.778 175.418 174.700 -0.100 0.000 1.082 145 T CA 1.075 63.139 62.100 -0.061 0.000 1.123 145 T CB -0.388 68.457 68.868 -0.039 0.000 0.856 145 T HN 0.388 nan 8.240 nan 0.000 0.499 146 N N 2.388 121.028 118.700 -0.100 0.000 2.452 146 N HA 0.001 4.741 4.740 0.000 0.000 0.266 146 N C 0.848 176.231 175.510 -0.212 0.000 1.209 146 N CA -0.001 52.979 53.050 -0.117 0.000 0.929 146 N CB -0.012 38.426 38.487 -0.081 0.000 1.063 146 N HN 0.128 nan 8.380 nan 0.000 0.472 147 N N 1.736 120.332 118.700 -0.173 0.000 2.659 147 N HA -0.119 4.621 4.740 0.000 0.000 0.199 147 N C 0.319 175.733 175.510 -0.161 0.000 1.116 147 N CA 0.421 53.367 53.050 -0.174 0.000 0.940 147 N CB 0.008 38.439 38.487 -0.092 0.000 0.962 147 N HN 0.558 nan 8.380 nan 0.000 0.451 148 G N -0.434 108.273 108.800 -0.155 0.000 2.442 148 G HA2 0.037 3.997 3.960 0.000 0.000 0.249 148 G HA3 0.037 3.997 3.960 0.000 0.000 0.249 148 G C -0.316 174.533 174.900 -0.084 0.000 1.263 148 G CA -0.213 44.842 45.100 -0.076 0.000 0.846 148 G HN 0.321 nan 8.290 nan 0.000 0.555 149 H N 0.179 119.223 119.070 -0.043 0.000 2.585 149 H HA 0.697 5.253 4.556 0.000 0.000 0.338 149 H C -0.143 175.288 175.328 0.172 0.000 1.295 149 H CA -0.004 56.086 56.048 0.070 0.000 1.356 149 H CB 2.123 31.923 29.762 0.063 0.000 1.736 149 H HN 0.645 nan 8.280 nan 0.000 0.629 150 A N 1.788 124.862 122.820 0.422 0.000 2.413 150 A HA 0.545 4.865 4.320 0.000 0.000 0.307 150 A C -0.892 176.832 177.584 0.233 0.000 1.087 150 A CA -0.672 51.504 52.037 0.232 0.000 0.750 150 A CB 1.161 20.200 19.000 0.064 0.000 1.296 150 A HN 0.539 nan 8.150 nan 0.000 0.423 151 L N 0.586 121.861 121.223 0.087 0.000 2.400 151 L HA 0.341 4.681 4.340 0.000 0.000 0.264 151 L C 0.504 177.376 176.870 0.003 0.000 1.061 151 L CA -0.975 53.897 54.840 0.053 0.000 0.799 151 L CB 0.822 42.891 42.059 0.017 0.000 1.240 151 L HN 0.848 nan 8.230 nan 0.000 0.461 152 N N 1.080 119.792 118.700 0.019 0.000 2.440 152 N HA -0.021 4.719 4.740 0.000 0.000 0.265 152 N C -0.790 174.710 175.510 -0.016 0.000 1.239 152 N CA 0.288 53.352 53.050 0.024 0.000 0.909 152 N CB 0.387 38.922 38.487 0.079 0.000 1.066 152 N HN 0.400 nan 8.380 nan 0.000 0.474 153 Q N 1.228 120.991 119.800 -0.063 0.000 2.314 153 Q HA 0.306 4.646 4.340 0.000 0.000 0.258 153 Q C -0.638 175.316 176.000 -0.077 0.000 0.954 153 Q CA -0.449 55.253 55.803 -0.168 0.000 0.890 153 Q CB 1.263 29.754 28.738 -0.412 0.000 1.210 153 Q HN 0.317 nan 8.270 nan 0.000 0.410 154 V N 3.440 123.267 119.914 -0.146 0.000 2.483 154 V HA 0.313 4.433 4.120 0.000 0.000 0.295 154 V C -0.977 175.049 176.094 -0.112 0.000 1.035 154 V CA -0.664 61.642 62.300 0.010 0.000 0.896 154 V CB 0.564 32.435 31.823 0.080 0.000 0.986 154 V HN 0.589 nan 8.190 nan 0.000 0.447 155 Y N 2.472 122.887 120.300 0.192 0.000 2.409 155 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 155 Y C 0.254 176.180 175.900 0.043 0.000 1.033 155 Y CA -0.653 57.532 58.100 0.142 0.000 1.094 155 Y CB 1.487 40.067 38.460 0.201 0.000 1.210 155 Y HN 0.553 nan 8.280 nan 0.000 0.456 156 Q N 3.592 123.416 119.800 0.041 0.000 2.348 156 Q HA 0.540 4.880 4.340 0.000 0.000 0.265 156 Q C -1.533 174.435 176.000 -0.052 0.000 0.998 156 Q CA -0.435 55.213 55.803 -0.259 0.000 0.831 156 Q CB 0.766 29.273 28.738 -0.385 0.000 1.251 156 Q HN 0.755 nan 8.270 nan 0.000 0.456 157 I N 5.092 125.578 120.570 -0.140 0.000 2.307 157 I HA 0.267 4.438 4.170 0.000 0.000 0.287 157 I C -0.182 175.907 176.117 -0.047 0.000 1.054 157 I CA -0.310 60.939 61.300 -0.086 0.000 1.218 157 I CB 0.972 38.765 38.000 -0.345 0.000 1.398 157 I HN 0.579 nan 8.210 nan 0.000 0.475 158 M N 6.857 126.506 119.600 0.081 0.000 2.157 158 M HA 0.311 4.791 4.480 0.000 0.000 0.354 158 M C -1.176 175.186 176.300 0.104 0.000 1.170 158 M CA -0.636 54.689 55.300 0.040 0.000 1.060 158 M CB 1.098 33.669 32.600 -0.048 0.000 1.615 158 M HN 0.459 nan 8.290 nan 0.000 0.460 159 Y N 6.850 127.140 120.300 -0.017 0.000 2.404 159 Y HA 0.451 5.001 4.550 0.000 0.000 0.344 159 Y C -1.254 174.626 175.900 -0.033 0.000 0.995 159 Y CA -1.028 57.077 58.100 0.007 0.000 1.201 159 Y CB 0.270 38.753 38.460 0.038 0.000 1.151 159 Y HN 0.620 nan 8.280 nan 0.000 0.517 160 I N 10.402 130.820 120.570 -0.254 0.000 2.347 160 I HA 0.287 4.457 4.170 0.000 0.000 0.283 160 I C -2.257 173.545 176.117 -0.525 0.000 1.058 160 I CA -2.084 58.982 61.300 -0.390 0.000 1.202 160 I CB 0.893 38.758 38.000 -0.225 0.000 1.386 160 I HN 0.470 nan 8.210 nan 0.000 0.475 161 P HA 0.180 nan 4.420 nan 0.000 0.274 161 P C -2.484 174.677 177.300 -0.232 0.000 1.231 161 P CA -1.764 61.031 63.100 -0.509 0.000 0.790 161 P CB -0.393 31.032 31.700 -0.458 0.000 0.951 162 P HA -0.002 nan 4.420 nan 0.000 0.255 162 P C 0.996 178.232 177.300 -0.106 0.000 1.173 162 P CA 1.360 64.392 63.100 -0.113 0.000 0.780 162 P CB -0.544 31.093 31.700 -0.106 0.000 0.758 163 G N 2.271 111.010 108.800 -0.102 0.000 2.481 163 G HA2 -0.075 3.885 3.960 0.000 0.000 0.200 163 G HA3 -0.075 3.885 3.960 0.000 0.000 0.200 163 G C 0.316 175.163 174.900 -0.088 0.000 1.012 163 G CA -0.031 45.019 45.100 -0.084 0.000 0.676 163 G HN 0.808 nan 8.290 nan 0.000 0.488 164 A N 1.911 124.660 122.820 -0.119 0.000 2.407 164 A HA 0.642 4.962 4.320 0.000 0.000 0.248 164 A C -1.748 175.762 177.584 -0.124 0.000 1.082 164 A CA -0.436 51.527 52.037 -0.124 0.000 0.785 164 A CB -0.164 18.732 19.000 -0.173 0.000 1.020 164 A HN 0.248 nan 8.150 nan 0.000 0.489 165 P HA 0.207 nan 4.420 nan 0.000 0.266 165 P C -0.518 176.657 177.300 -0.208 0.000 1.215 165 P CA 0.018 63.049 63.100 -0.114 0.000 0.763 165 P CB 0.314 31.981 31.700 -0.055 0.000 0.806 166 V N 6.868 126.686 119.914 -0.160 0.000 2.614 166 V HA 0.153 4.273 4.120 0.000 0.000 0.291 166 V C -1.738 174.224 176.094 -0.219 0.000 1.049 166 V CA -1.478 60.717 62.300 -0.176 0.000 1.038 166 V CB 0.236 32.017 31.823 -0.070 0.000 0.980 166 V HN 0.537 nan 8.190 nan 0.000 0.481 167 P HA 0.147 nan 4.420 nan 0.000 0.267 167 P C 0.201 177.494 177.300 -0.011 0.000 1.205 167 P CA 0.138 62.986 63.100 -0.419 0.000 0.765 167 P CB 0.725 31.904 31.700 -0.868 0.000 0.828 168 E N 1.257 121.470 120.200 0.021 0.000 2.400 168 E HA 0.036 4.386 4.350 0.000 0.000 0.195 168 E C 0.186 177.003 176.600 0.362 0.000 1.012 168 E CA 0.591 57.134 56.400 0.238 0.000 0.875 168 E CB 0.293 30.076 29.700 0.139 0.000 0.859 168 E HN 0.333 nan 8.360 nan 0.000 0.498 169 K N -0.018 120.462 120.400 0.134 0.000 2.469 169 K HA 0.075 4.395 4.320 0.000 0.000 0.254 169 K C 0.223 176.780 176.600 -0.072 0.000 0.939 169 K CA -0.659 55.743 56.287 0.193 0.000 0.812 169 K CB 0.892 33.464 32.500 0.121 0.000 1.301 169 K HN 0.076 nan 8.250 nan 0.000 0.433 170 W N 3.038 124.304 121.300 -0.057 0.000 2.359 170 W HA -0.157 4.503 4.660 0.000 0.000 0.275 170 W C -0.015 176.238 176.519 -0.444 0.000 1.217 170 W CA 1.835 59.009 57.345 -0.286 0.000 1.196 170 W CB -0.196 29.219 29.460 -0.076 0.000 1.129 170 W HN 0.587 nan 8.180 nan 0.000 0.566 171 D N 0.404 120.072 120.400 -1.220 0.000 2.501 171 D HA 0.002 4.642 4.640 0.000 0.000 0.224 171 D C 0.059 176.131 176.300 -0.380 0.000 1.202 171 D CA -0.229 53.069 54.000 -1.169 0.000 0.829 171 D CB -0.769 39.069 40.800 -1.605 0.000 1.023 171 D HN 0.079 nan 8.370 nan 0.000 0.499 172 D N 0.025 120.374 120.400 -0.086 0.000 2.414 172 D HA -0.051 4.589 4.640 0.000 0.000 0.251 172 D C 1.637 177.928 176.300 -0.015 0.000 1.252 172 D CA -0.642 53.343 54.000 -0.026 0.000 0.999 172 D CB 0.060 40.827 40.800 -0.055 0.000 1.093 172 D HN 0.133 nan 8.370 nan 0.000 0.515 173 Y N -1.995 118.289 120.300 -0.027 0.000 2.384 173 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 173 Y C 2.144 178.013 175.900 -0.053 0.000 1.152 173 Y CA 1.645 59.727 58.100 -0.029 0.000 1.258 173 Y CB -1.629 36.807 38.460 -0.040 0.000 0.979 173 Y HN 0.399 nan 8.280 nan 0.000 0.549 174 T N -3.669 110.326 114.554 -0.931 0.000 2.915 174 T HA -0.231 4.119 4.350 0.000 0.000 0.269 174 T C 1.188 175.614 174.700 -0.456 0.000 1.071 174 T CA 1.050 62.684 62.100 -0.776 0.000 1.132 174 T CB -1.071 67.227 68.868 -0.950 0.000 0.878 174 T HN 0.611 nan 8.240 nan 0.000 0.479 175 W N 2.215 123.361 121.300 -0.256 0.000 2.848 175 W HA 0.165 4.825 4.660 0.000 0.000 0.241 175 W C 2.450 178.948 176.519 -0.035 0.000 1.289 175 W CA -0.180 57.078 57.345 -0.145 0.000 1.396 175 W CB -0.435 28.922 29.460 -0.171 0.000 1.138 175 W HN 0.374 nan 8.180 nan 0.000 0.677 176 Q N -0.032 119.843 119.800 0.126 0.000 2.226 176 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 176 Q C 1.306 177.376 176.000 0.117 0.000 0.975 176 Q CA 1.691 57.567 55.803 0.121 0.000 0.866 176 Q CB -0.779 28.015 28.738 0.093 0.000 0.915 176 Q HN 0.308 nan 8.270 nan 0.000 0.440 177 T N -1.213 113.382 114.554 0.069 0.000 3.622 177 T HA -0.223 4.127 4.350 0.000 0.000 0.380 177 T C 0.983 175.717 174.700 0.057 0.000 0.764 177 T CA 0.469 62.599 62.100 0.050 0.000 1.908 177 T CB -2.247 66.676 68.868 0.092 0.000 1.771 177 T HN 0.515 nan 8.240 nan 0.000 0.706 178 S N -0.545 115.181 115.700 0.043 0.000 2.419 178 S HA -0.073 4.397 4.470 0.000 0.000 0.233 178 S C 1.817 176.436 174.600 0.032 0.000 1.016 178 S CA 0.931 59.156 58.200 0.042 0.000 0.974 178 S CB -0.091 63.129 63.200 0.034 0.000 0.786 178 S HN 0.774 nan 8.310 nan 0.000 0.492 179 S N 0.826 116.535 115.700 0.015 0.000 2.741 179 S HA 0.273 4.743 4.470 0.000 0.000 0.245 179 S C 0.064 174.663 174.600 -0.003 0.000 1.083 179 S CA -0.604 57.600 58.200 0.006 0.000 0.873 179 S CB -0.202 62.993 63.200 -0.008 0.000 0.814 179 S HN 0.401 nan 8.310 nan 0.000 0.476 180 N N 3.597 122.279 118.700 -0.030 0.000 2.492 180 N HA 0.241 4.981 4.740 0.000 0.000 0.260 180 N C -2.895 172.631 175.510 0.027 0.000 1.215 180 N CA -0.978 52.043 53.050 -0.049 0.000 0.923 180 N CB -0.173 38.249 38.487 -0.109 0.000 1.092 180 N HN 0.171 nan 8.380 nan 0.000 0.448 181 P HA 0.215 nan 4.420 nan 0.000 0.281 181 P C -0.734 176.629 177.300 0.104 0.000 1.252 181 P CA -0.100 63.075 63.100 0.126 0.000 0.778 181 P CB 0.777 32.589 31.700 0.186 0.000 0.895 182 S N 2.372 118.121 115.700 0.082 0.000 2.542 182 S HA 0.607 5.077 4.470 0.000 0.000 0.293 182 S C -0.130 174.453 174.600 -0.029 0.000 1.089 182 S CA -0.627 57.565 58.200 -0.013 0.000 0.961 182 S CB 0.935 64.063 63.200 -0.120 0.000 1.062 182 S HN 0.264 nan 8.310 nan 0.000 0.483 183 I N 2.458 122.942 120.570 -0.143 0.000 2.355 183 I HA 0.353 4.523 4.170 0.000 0.000 0.288 183 I C -1.269 174.747 176.117 -0.169 0.000 0.999 183 I CA -0.389 60.868 61.300 -0.071 0.000 1.163 183 I CB 0.803 38.742 38.000 -0.101 0.000 1.316 183 I HN 0.489 nan 8.210 nan 0.000 0.454 184 F N 6.555 126.569 119.950 0.106 0.000 2.368 184 F HA 0.231 4.758 4.527 0.000 0.000 0.362 184 F C 0.001 175.890 175.800 0.148 0.000 1.137 184 F CA -0.457 57.617 58.000 0.123 0.000 1.161 184 F CB 0.248 39.296 39.000 0.081 0.000 1.265 184 F HN 0.365 nan 8.300 nan 0.000 0.530 185 Y N 2.910 123.328 120.300 0.198 0.000 2.327 185 Y HA 0.373 4.923 4.550 0.000 0.000 0.336 185 Y C 0.123 176.184 175.900 0.268 0.000 1.035 185 Y CA -0.653 57.556 58.100 0.181 0.000 1.165 185 Y CB 0.849 39.367 38.460 0.097 0.000 1.181 185 Y HN 0.422 nan 8.280 nan 0.000 0.494 186 T N 7.468 121.635 114.554 -0.645 0.000 2.743 186 T HA 0.093 4.443 4.350 0.000 0.000 0.293 186 T C -0.962 173.350 174.700 -0.646 0.000 0.945 186 T CA -0.183 61.673 62.100 -0.408 0.000 1.030 186 T CB -0.181 68.561 68.868 -0.210 0.000 0.912 186 T HN 0.557 nan 8.240 nan 0.000 0.483 187 Y N 2.436 122.648 120.300 -0.147 0.000 2.811 187 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 187 Y C 1.493 177.406 175.900 0.021 0.000 1.247 187 Y CA 1.667 59.831 58.100 0.107 0.000 1.526 187 Y CB 0.020 38.643 38.460 0.271 0.000 1.284 187 Y HN 0.973 nan 8.280 nan 0.000 0.586 188 G N 2.752 111.215 108.800 -0.560 0.000 2.179 188 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 188 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 188 G C 0.333 175.156 174.900 -0.128 0.000 0.977 188 G CA 0.549 45.465 45.100 -0.307 0.000 0.641 188 G HN 1.080 nan 8.290 nan 0.000 0.533 189 T N -1.383 113.091 114.554 -0.134 0.000 2.810 189 T HA 0.755 5.105 4.350 0.000 0.000 0.277 189 T C 0.964 175.703 174.700 0.064 0.000 0.973 189 T CA 0.483 62.544 62.100 -0.065 0.000 0.949 189 T CB 1.482 70.268 68.868 -0.137 0.000 1.075 189 T HN 1.809 nan 8.240 nan 0.000 0.537 190 A N 2.140 125.003 122.820 0.073 0.000 2.565 190 A HA 0.419 4.739 4.320 0.000 0.000 0.237 190 A C -1.962 175.755 177.584 0.222 0.000 1.053 190 A CA -1.042 51.055 52.037 0.100 0.000 0.755 190 A CB -1.246 17.794 19.000 0.068 0.000 0.980 190 A HN 0.760 nan 8.150 nan 0.000 0.506 191 P HA 0.123 nan 4.420 nan 0.000 0.261 191 P C 0.101 177.471 177.300 0.117 0.000 1.165 191 P CA 0.835 63.959 63.100 0.039 0.000 0.759 191 P CB 0.170 31.833 31.700 -0.062 0.000 0.772 192 A N 4.199 127.092 122.820 0.122 0.000 2.425 192 A HA 0.418 4.738 4.320 0.000 0.000 0.242 192 A C 0.447 178.209 177.584 0.297 0.000 1.077 192 A CA 0.063 52.254 52.037 0.257 0.000 0.781 192 A CB 0.032 19.178 19.000 0.243 0.000 1.020 192 A HN 0.651 nan 8.150 nan 0.000 0.494 193 R N 0.654 121.307 120.500 0.256 0.000 2.535 193 R HA 0.545 4.885 4.340 0.000 0.000 0.274 193 R C -1.764 174.652 176.300 0.193 0.000 1.090 193 R CA -0.489 55.733 56.100 0.203 0.000 0.930 193 R CB 1.097 31.454 30.300 0.095 0.000 1.223 193 R HN 0.914 nan 8.270 nan 0.000 0.441 194 I N -0.585 120.109 120.570 0.206 0.000 2.934 194 I HA 0.621 4.791 4.170 0.000 0.000 0.306 194 I C -0.782 175.399 176.117 0.107 0.000 1.110 194 I CA -0.589 60.806 61.300 0.158 0.000 1.019 194 I CB 2.576 40.685 38.000 0.183 0.000 1.227 194 I HN 0.318 nan 8.210 nan 0.000 0.434 195 S N 1.846 117.600 115.700 0.091 0.000 2.537 195 S HA 0.858 5.328 4.470 0.000 0.000 0.301 195 S C -0.698 173.947 174.600 0.076 0.000 1.092 195 S CA -0.647 57.598 58.200 0.076 0.000 1.048 195 S CB 1.961 65.210 63.200 0.081 0.000 1.053 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 V N 4.104 124.061 119.914 0.071 0.000 2.656 196 V HA 0.465 4.585 4.120 0.000 0.000 0.307 196 V C -2.232 173.917 176.094 0.091 0.000 1.051 196 V CA -1.972 60.364 62.300 0.059 0.000 0.893 196 V CB 2.004 33.830 31.823 0.005 0.000 0.999 196 V HN 0.654 nan 8.190 nan 0.000 0.426 197 P HA 0.070 nan 4.420 nan 0.000 0.275 197 P C -0.844 176.517 177.300 0.101 0.000 1.270 197 P CA -0.311 62.856 63.100 0.111 0.000 0.791 197 P CB 0.364 32.117 31.700 0.088 0.000 1.089 198 Y N 1.248 121.551 120.300 0.005 0.000 2.697 198 Y HA 0.167 4.717 4.550 0.000 0.000 0.349 198 Y C 0.906 176.765 175.900 -0.067 0.000 1.120 198 Y CA -0.148 57.890 58.100 -0.104 0.000 1.468 198 Y CB -0.392 37.953 38.460 -0.192 0.000 1.182 198 Y HN 0.085 nan 8.280 nan 0.000 0.525 199 V N 3.741 123.322 119.914 -0.555 0.000 3.444 199 V HA 0.457 4.577 4.120 0.000 0.000 0.308 199 V C 1.048 176.895 176.094 -0.412 0.000 1.371 199 V CA 0.082 62.166 62.300 -0.360 0.000 1.141 199 V CB -0.803 30.983 31.823 -0.061 0.000 1.037 199 V HN 0.896 nan 8.190 nan 0.000 0.433 200 G N 1.268 109.453 108.800 -1.025 0.000 2.491 200 G HA2 0.313 4.273 3.960 0.000 0.000 0.238 200 G HA3 0.313 4.273 3.960 0.000 0.000 0.238 200 G C 0.754 175.534 174.900 -0.200 0.000 1.277 200 G CA 0.180 45.019 45.100 -0.435 0.000 0.851 200 G HN 0.755 nan 8.290 nan 0.000 0.573 201 I N -0.782 119.766 120.570 -0.036 0.000 3.428 201 I HA 0.193 4.363 4.170 0.000 0.000 0.286 201 I C 0.798 176.910 176.117 -0.008 0.000 1.287 201 I CA -0.062 61.219 61.300 -0.031 0.000 1.396 201 I CB -0.062 37.913 38.000 -0.041 0.000 1.062 201 I HN 0.143 nan 8.210 nan 0.000 0.471 202 S N 1.176 116.891 115.700 0.025 0.000 2.745 202 S HA 0.302 4.772 4.470 0.000 0.000 0.292 202 S C 0.518 175.147 174.600 0.047 0.000 1.133 202 S CA -0.555 57.654 58.200 0.016 0.000 0.998 202 S CB 1.486 64.693 63.200 0.012 0.000 1.087 202 S HN 0.281 nan 8.310 nan 0.000 0.551 203 N N 0.650 119.309 118.700 -0.069 0.000 2.494 203 N HA 0.266 5.006 4.740 0.000 0.000 0.182 203 N C -0.053 175.265 175.510 -0.319 0.000 1.076 203 N CA 0.522 53.481 53.050 -0.151 0.000 0.908 203 N CB 0.122 38.471 38.487 -0.230 0.000 0.967 203 N HN 0.567 nan 8.380 nan 0.000 0.449 204 A N -0.647 122.022 122.820 -0.252 0.000 2.587 204 A HA 0.513 4.833 4.320 0.000 0.000 0.293 204 A C -1.567 176.057 177.584 0.067 0.000 1.087 204 A CA -0.705 51.167 52.037 -0.276 0.000 0.692 204 A CB 0.593 19.355 19.000 -0.396 0.000 1.291 204 A HN 0.033 nan 8.150 nan 0.000 0.407 205 Y N 1.160 121.626 120.300 0.276 0.000 2.544 205 Y HA 0.262 4.812 4.550 0.000 0.000 0.330 205 Y C 0.992 177.105 175.900 0.355 0.000 1.136 205 Y CA 0.102 58.402 58.100 0.332 0.000 1.417 205 Y CB 0.665 39.334 38.460 0.350 0.000 1.229 205 Y HN 0.455 nan 8.280 nan 0.000 0.532 206 S N 3.855 119.873 115.700 0.529 0.000 2.399 206 S HA 0.110 4.580 4.470 0.000 0.000 0.301 206 S C 0.732 175.583 174.600 0.419 0.000 1.093 206 S CA -0.613 57.884 58.200 0.495 0.000 1.077 206 S CB -0.214 63.246 63.200 0.434 0.000 0.980 206 S HN 0.744 nan 8.310 nan 0.000 0.494 207 H N 1.748 120.980 119.070 0.270 0.000 2.491 207 H HA 0.066 4.622 4.556 0.000 0.000 0.290 207 H C -0.554 174.477 175.328 -0.494 0.000 1.050 207 H CA 0.592 56.657 56.048 0.028 0.000 1.309 207 H CB 0.176 30.010 29.762 0.121 0.000 1.392 207 H HN 0.421 nan 8.280 nan 0.000 0.554 208 F N -0.299 119.775 119.950 0.206 0.000 2.561 208 F HA 0.189 4.717 4.527 0.000 0.000 0.313 208 F C -0.930 174.956 175.800 0.143 0.000 1.126 208 F CA -1.232 56.839 58.000 0.118 0.000 0.918 208 F CB 1.461 40.487 39.000 0.044 0.000 1.199 208 F HN -0.098 nan 8.300 nan 0.000 0.444 209 Y N 3.021 123.362 120.300 0.068 0.000 2.646 209 Y HA 0.346 4.897 4.550 0.000 0.000 0.334 209 Y C -0.292 175.530 175.900 -0.131 0.000 1.004 209 Y CA -1.463 56.638 58.100 0.001 0.000 1.301 209 Y CB 0.522 38.955 38.460 -0.046 0.000 1.093 209 Y HN 0.577 nan 8.280 nan 0.000 0.530 210 D N 3.848 124.038 120.400 -0.351 0.000 2.541 210 D HA 0.433 5.073 4.640 0.000 0.000 0.231 210 D C 0.206 176.138 176.300 -0.613 0.000 1.163 210 D CA 1.159 54.917 54.000 -0.403 0.000 1.077 210 D CB -0.369 40.371 40.800 -0.100 0.000 1.110 210 D HN 0.850 nan 8.370 nan 0.000 0.499 211 G N 0.543 108.733 108.800 -1.016 0.000 2.428 211 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 211 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 211 G C -1.533 172.950 174.900 -0.695 0.000 1.303 211 G CA -0.871 43.761 45.100 -0.780 0.000 0.825 211 G HN 0.135 nan 8.290 nan 0.000 0.484 212 F N -0.082 119.879 119.950 0.018 0.000 2.579 212 F HA 0.547 5.074 4.527 0.000 0.000 0.324 212 F C 1.517 177.463 175.800 0.243 0.000 1.058 212 F CA -0.074 58.027 58.000 0.168 0.000 0.944 212 F CB 2.547 41.616 39.000 0.115 0.000 1.245 212 F HN 0.483 nan 8.300 nan 0.000 0.477 213 S N -0.548 115.363 115.700 0.352 0.000 2.558 213 S HA 0.224 4.694 4.470 0.000 0.000 0.217 213 S C 0.078 174.772 174.600 0.157 0.000 0.975 213 S CA 0.110 58.427 58.200 0.194 0.000 0.912 213 S CB -0.418 62.830 63.200 0.080 0.000 0.776 213 S HN 0.557 nan 8.310 nan 0.000 0.526 214 K N 0.942 121.451 120.400 0.182 0.000 2.422 214 K HA 0.574 4.895 4.320 0.000 0.000 0.251 214 K C -1.559 175.071 176.600 0.050 0.000 0.933 214 K CA -0.843 55.499 56.287 0.091 0.000 0.798 214 K CB 2.578 35.108 32.500 0.049 0.000 1.238 214 K HN -0.054 nan 8.250 nan 0.000 0.428 215 V N 3.489 123.416 119.914 0.022 0.000 2.432 215 V HA 0.193 4.313 4.120 0.000 0.000 0.271 215 V C -2.125 173.942 176.094 -0.046 0.000 1.046 215 V CA -1.793 60.496 62.300 -0.018 0.000 0.945 215 V CB 0.579 32.403 31.823 0.000 0.000 0.992 215 V HN 0.636 nan 8.190 nan 0.000 0.471 216 P HA 0.298 nan 4.420 nan 0.000 0.276 216 P C -0.609 176.660 177.300 -0.052 0.000 1.264 216 P CA -0.044 63.010 63.100 -0.076 0.000 0.769 216 P CB 0.487 32.121 31.700 -0.110 0.000 0.840 217 L N 3.709 124.912 121.223 -0.034 0.000 2.357 217 L HA 0.276 4.616 4.340 0.000 0.000 0.273 217 L C 1.794 178.649 176.870 -0.024 0.000 1.080 217 L CA -0.561 54.264 54.840 -0.025 0.000 0.803 217 L CB 0.828 42.877 42.059 -0.017 0.000 1.174 217 L HN 0.284 nan 8.230 nan 0.000 0.443 218 K N 0.431 120.819 120.400 -0.021 0.000 2.057 218 K HA -0.165 4.155 4.320 0.000 0.000 0.207 218 K C 1.191 177.782 176.600 -0.015 0.000 1.049 218 K CA 1.263 57.539 56.287 -0.019 0.000 0.931 218 K CB -0.020 32.471 32.500 -0.016 0.000 0.714 218 K HN 0.595 nan 8.250 nan 0.000 0.440 219 D N 1.073 121.466 120.400 -0.013 0.000 2.371 219 D HA -0.090 4.550 4.640 0.000 0.000 0.234 219 D C -0.061 176.233 176.300 -0.010 0.000 1.049 219 D CA 0.416 54.410 54.000 -0.010 0.000 0.907 219 D CB 0.302 41.097 40.800 -0.008 0.000 0.891 219 D HN 0.223 nan 8.370 nan 0.000 0.531 220 Q N 0.094 119.886 119.800 -0.013 0.000 2.399 220 Q HA 0.292 4.632 4.340 0.000 0.000 0.276 220 Q C -0.599 175.392 176.000 -0.014 0.000 1.098 220 Q CA -0.748 55.047 55.803 -0.013 0.000 0.827 220 Q CB 1.894 30.624 28.738 -0.014 0.000 1.386 220 Q HN 0.072 nan 8.270 nan 0.000 0.443 221 S N 0.943 116.635 115.700 -0.012 0.000 2.593 221 S HA 0.317 4.787 4.470 0.000 0.000 0.269 221 S C 1.050 175.640 174.600 -0.016 0.000 1.334 221 S CA 0.094 58.286 58.200 -0.012 0.000 1.015 221 S CB 1.261 64.456 63.200 -0.009 0.000 0.912 221 S HN 0.766 nan 8.310 nan 0.000 0.541 222 A N 2.658 125.467 122.820 -0.018 0.000 1.908 222 A HA 0.055 4.375 4.320 0.000 0.000 0.218 222 A C 2.449 180.022 177.584 -0.018 0.000 1.181 222 A CA 2.047 54.070 52.037 -0.023 0.000 0.627 222 A CB -1.752 17.235 19.000 -0.020 0.000 0.818 222 A HN 1.446 nan 8.150 nan 0.000 0.445 223 A N -0.872 121.942 122.820 -0.010 0.000 1.908 223 A HA -0.085 4.235 4.320 0.000 0.000 0.218 223 A C 2.042 179.623 177.584 -0.004 0.000 1.181 223 A CA 1.847 53.881 52.037 -0.005 0.000 0.627 223 A CB -0.547 18.451 19.000 -0.002 0.000 0.818 223 A HN 0.444 nan 8.150 nan 0.000 0.445 224 L N -0.549 120.669 121.223 -0.007 0.000 2.141 224 L HA 0.015 4.355 4.340 0.000 0.000 0.209 224 L C 2.349 179.214 176.870 -0.010 0.000 1.094 224 L CA 1.784 56.620 54.840 -0.007 0.000 0.763 224 L CB -0.806 41.248 42.059 -0.008 0.000 0.908 224 L HN 0.389 nan 8.230 nan 0.000 0.437 225 G N -2.293 106.496 108.800 -0.019 0.000 3.042 225 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 225 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 225 G C 0.156 175.035 174.900 -0.035 0.000 1.166 225 G CA -0.209 44.874 45.100 -0.028 0.000 0.767 225 G HN 0.211 nan 8.290 nan 0.000 0.546 226 D N 0.909 121.298 120.400 -0.017 0.000 2.304 226 D HA 0.530 5.170 4.640 0.000 0.000 0.247 226 D C 0.231 176.559 176.300 0.046 0.000 1.089 226 D CA 0.150 54.148 54.000 -0.003 0.000 0.910 226 D CB 1.501 42.305 40.800 0.007 0.000 1.199 226 D HN 0.223 nan 8.370 nan 0.000 0.426 227 S N 1.523 117.289 115.700 0.110 0.000 2.587 227 S HA 0.435 4.905 4.470 0.000 0.000 0.269 227 S C -0.870 173.919 174.600 0.315 0.000 1.154 227 S CA -1.043 57.271 58.200 0.189 0.000 0.824 227 S CB 0.308 63.636 63.200 0.212 0.000 1.118 227 S HN 0.337 nan 8.310 nan 0.000 0.462 228 L N 2.369 123.725 121.223 0.221 0.000 2.416 228 L HA 0.273 4.613 4.340 0.000 0.000 0.272 228 L C -0.089 176.860 176.870 0.132 0.000 1.161 228 L CA -0.646 54.308 54.840 0.190 0.000 0.845 228 L CB 0.093 42.193 42.059 0.067 0.000 1.119 228 L HN 0.807 nan 8.230 nan 0.000 0.464 229 Y N 2.637 122.905 120.300 -0.053 0.000 2.569 229 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 229 Y C 1.134 176.838 175.900 -0.326 0.000 1.120 229 Y CA 0.736 58.531 58.100 -0.508 0.000 1.416 229 Y CB 0.471 38.761 38.460 -0.283 0.000 1.210 229 Y HN 0.793 nan 8.280 nan 0.000 0.528 230 G N 3.352 111.512 108.800 -1.066 0.000 2.176 230 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 230 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 230 G C 0.077 174.900 174.900 -0.128 0.000 0.979 230 G CA -0.019 44.679 45.100 -0.669 0.000 0.641 230 G HN 1.289 nan 8.290 nan 0.000 0.530 231 A N -0.104 122.660 122.820 -0.093 0.000 2.301 231 A HA 0.968 5.288 4.320 0.000 0.000 0.298 231 A C 0.905 178.448 177.584 -0.067 0.000 1.185 231 A CA 0.793 52.791 52.037 -0.066 0.000 0.830 231 A CB 1.159 20.117 19.000 -0.071 0.000 1.112 231 A HN 1.703 nan 8.150 nan 0.000 0.508 232 A N 1.735 124.394 122.820 -0.267 0.000 2.930 232 A HA 0.550 4.870 4.320 0.000 0.000 0.213 232 A C 0.950 178.372 177.584 -0.270 0.000 2.276 232 A CA 0.669 52.442 52.037 -0.439 0.000 1.182 232 A CB -0.819 17.714 19.000 -0.779 0.000 1.301 232 A HN 1.293 nan 8.150 nan 0.000 0.481 233 S N 0.758 116.286 115.700 -0.286 0.000 2.481 233 S HA 0.385 4.855 4.470 0.000 0.000 0.276 233 S C 0.944 175.408 174.600 -0.226 0.000 1.247 233 S CA -0.407 57.652 58.200 -0.234 0.000 1.053 233 S CB 0.647 63.691 63.200 -0.260 0.000 0.925 233 S HN 0.408 nan 8.310 nan 0.000 0.491 234 L N 1.288 122.412 121.223 -0.164 0.000 2.064 234 L HA -0.184 4.156 4.340 0.000 0.000 0.216 234 L C 1.425 178.186 176.870 -0.182 0.000 1.077 234 L CA 1.294 56.045 54.840 -0.148 0.000 0.766 234 L CB -0.365 41.632 42.059 -0.104 0.000 0.890 234 L HN 0.643 nan 8.230 nan 0.000 0.435 235 N N -0.253 118.328 118.700 -0.200 0.000 3.012 235 N HA 0.042 4.782 4.740 0.000 0.000 0.270 235 N C 0.313 175.630 175.510 -0.321 0.000 1.469 235 N CA -0.147 52.772 53.050 -0.218 0.000 0.928 235 N CB 0.415 38.809 38.487 -0.155 0.000 1.219 235 N HN -0.007 nan 8.380 nan 0.000 0.492 236 D N 0.620 120.728 120.400 -0.486 0.000 2.160 236 D HA -0.207 4.433 4.640 0.000 0.000 0.189 236 D C 0.433 176.055 176.300 -1.131 0.000 1.003 236 D CA 1.856 55.299 54.000 -0.928 0.000 0.846 236 D CB 0.135 40.157 40.800 -1.297 0.000 0.949 236 D HN 0.502 nan 8.370 nan 0.000 0.446 237 F N -1.545 118.337 119.950 -0.112 0.000 2.798 237 F HA 0.427 4.954 4.527 0.000 0.000 0.328 237 F C 1.294 177.122 175.800 0.047 0.000 1.098 237 F CA 0.305 58.274 58.000 -0.051 0.000 1.172 237 F CB 0.761 39.692 39.000 -0.114 0.000 1.072 237 F HN 0.105 nan 8.300 nan 0.000 0.555 238 G N 1.317 110.155 108.800 0.063 0.000 2.615 238 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 238 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 238 G C -0.942 173.990 174.900 0.054 0.000 1.339 238 G CA -0.654 44.488 45.100 0.071 0.000 0.884 238 G HN 0.097 nan 8.290 nan 0.000 0.559 239 I N 0.041 120.669 120.570 0.097 0.000 2.689 239 I HA 0.557 4.728 4.170 0.000 0.000 0.299 239 I C 0.193 176.446 176.117 0.226 0.000 1.059 239 I CA -0.849 60.495 61.300 0.073 0.000 1.055 239 I CB 1.934 39.940 38.000 0.009 0.000 1.243 239 I HN 0.492 nan 8.210 nan 0.000 0.425 240 L N 5.007 126.391 121.223 0.268 0.000 2.295 240 L HA 0.732 5.072 4.340 0.000 0.000 0.285 240 L C -0.165 176.875 176.870 0.283 0.000 1.035 240 L CA -0.602 54.436 54.840 0.329 0.000 0.806 240 L CB 1.569 43.903 42.059 0.458 0.000 1.214 240 L HN 0.632 nan 8.230 nan 0.000 0.426 241 A N 4.163 127.115 122.820 0.220 0.000 2.318 241 A HA 0.763 5.083 4.320 0.000 0.000 0.317 241 A C -0.741 177.111 177.584 0.448 0.000 1.159 241 A CA -0.458 51.758 52.037 0.298 0.000 0.799 241 A CB 1.427 20.457 19.000 0.050 0.000 1.194 241 A HN 0.414 nan 8.150 nan 0.000 0.479 242 V N 3.340 123.560 119.914 0.511 0.000 2.604 242 V HA 0.770 4.890 4.120 0.000 0.000 0.305 242 V C 0.041 176.371 176.094 0.394 0.000 1.043 242 V CA -0.632 61.908 62.300 0.399 0.000 0.888 242 V CB 1.730 33.704 31.823 0.251 0.000 0.995 242 V HN 1.125 nan 8.190 nan 0.000 0.429 243 R N 2.301 122.889 120.500 0.145 0.000 2.774 243 R HA 0.819 5.159 4.340 0.000 0.000 0.272 243 R C -1.886 174.399 176.300 -0.024 0.000 1.000 243 R CA -0.861 55.230 56.100 -0.015 0.000 0.906 243 R CB 1.924 31.912 30.300 -0.521 0.000 1.227 243 R HN 0.300 nan 8.270 nan 0.000 0.468 244 V N 2.890 122.756 119.914 -0.080 0.000 2.455 244 V HA 0.042 4.162 4.120 0.000 0.000 0.273 244 V C 1.226 177.239 176.094 -0.135 0.000 1.045 244 V CA -0.293 61.849 62.300 -0.264 0.000 0.976 244 V CB 1.418 33.045 31.823 -0.327 0.000 0.993 244 V HN 0.736 nan 8.190 nan 0.000 0.475 245 V N 4.322 124.185 119.914 -0.085 0.000 2.667 245 V HA -0.089 4.031 4.120 0.000 0.000 0.252 245 V C 1.083 177.256 176.094 0.133 0.000 1.065 245 V CA 0.740 63.096 62.300 0.092 0.000 1.083 245 V CB -0.779 31.119 31.823 0.125 0.000 0.692 245 V HN 0.936 nan 8.190 nan 0.000 0.468 246 N N 1.216 119.892 118.700 -0.040 0.000 2.395 246 N HA 0.037 4.777 4.740 0.000 0.000 0.246 246 N C -0.227 175.230 175.510 -0.089 0.000 1.246 246 N CA 0.207 53.221 53.050 -0.059 0.000 0.879 246 N CB 0.037 38.445 38.487 -0.132 0.000 1.098 246 N HN 0.242 nan 8.380 nan 0.000 0.444 247 D N -0.137 120.247 120.400 -0.026 0.000 2.363 247 D HA 0.020 4.660 4.640 0.000 0.000 0.240 247 D C 0.222 176.420 176.300 -0.170 0.000 1.236 247 D CA -0.042 53.924 54.000 -0.056 0.000 0.927 247 D CB 0.222 41.023 40.800 0.003 0.000 1.150 247 D HN 0.642 nan 8.370 nan 0.000 0.458 248 H N -0.929 118.022 119.070 -0.199 0.000 2.629 248 H HA 0.268 4.824 4.556 0.000 0.000 0.357 248 H C 0.010 175.284 175.328 -0.091 0.000 1.121 248 H CA -0.527 55.415 56.048 -0.176 0.000 1.406 248 H CB 0.498 30.148 29.762 -0.186 0.000 1.456 248 H HN 0.063 nan 8.280 nan 0.000 0.579 249 N N 3.008 121.642 118.700 -0.110 0.000 2.463 249 N HA 0.075 4.815 4.740 0.000 0.000 0.270 249 N C -1.571 173.958 175.510 0.031 0.000 1.205 249 N CA -1.685 51.316 53.050 -0.081 0.000 0.974 249 N CB 1.037 39.520 38.487 -0.006 0.000 1.197 249 N HN 0.568 nan 8.380 nan 0.000 0.504 250 P HA -0.070 nan 4.420 nan 0.000 0.215 250 P C 0.009 177.345 177.300 0.061 0.000 1.153 250 P CA 1.416 64.551 63.100 0.059 0.000 0.853 250 P CB 0.113 31.827 31.700 0.023 0.000 0.788 251 T N 0.709 115.296 114.554 0.056 0.000 2.909 251 T HA 0.221 4.571 4.350 0.000 0.000 0.289 251 T C 0.163 174.920 174.700 0.094 0.000 1.005 251 T CA -0.553 61.588 62.100 0.068 0.000 1.084 251 T CB 0.743 69.659 68.868 0.080 0.000 0.975 251 T HN -0.068 nan 8.240 nan 0.000 0.509 252 K N 1.730 122.182 120.400 0.087 0.000 2.276 252 K HA 0.492 4.812 4.320 0.000 0.000 0.283 252 K C -0.880 175.766 176.600 0.077 0.000 1.044 252 K CA -0.501 55.822 56.287 0.060 0.000 0.944 252 K CB 0.926 33.445 32.500 0.032 0.000 1.012 252 K HN 0.261 nan 8.250 nan 0.000 0.472 253 V N 2.963 122.866 119.914 -0.018 0.000 2.487 253 V HA 0.227 4.347 4.120 0.000 0.000 0.298 253 V C -0.252 175.789 176.094 -0.089 0.000 1.028 253 V CA -0.750 61.481 62.300 -0.116 0.000 0.860 253 V CB 1.961 33.636 31.823 -0.246 0.000 0.991 253 V HN 0.772 nan 8.190 nan 0.000 0.427 254 T N 3.570 118.080 114.554 -0.072 0.000 2.859 254 T HA 0.607 4.957 4.350 0.000 0.000 0.281 254 T C -0.167 174.522 174.700 -0.017 0.000 1.005 254 T CA -0.385 61.696 62.100 -0.032 0.000 1.025 254 T CB 1.445 70.305 68.868 -0.014 0.000 0.977 254 T HN 0.682 nan 8.240 nan 0.000 0.458 255 S N 2.243 117.967 115.700 0.040 0.000 2.568 255 S HA 0.615 5.085 4.470 0.000 0.000 0.293 255 S C -0.736 173.898 174.600 0.058 0.000 1.089 255 S CA -1.070 57.181 58.200 0.086 0.000 0.945 255 S CB 1.821 65.174 63.200 0.255 0.000 1.077 255 S HN 0.509 nan 8.310 nan 0.000 0.485 256 K N 1.134 121.547 120.400 0.023 0.000 2.324 256 K HA 0.572 4.893 4.320 0.000 0.000 0.253 256 K C -1.513 175.050 176.600 -0.060 0.000 0.932 256 K CA -0.569 55.709 56.287 -0.015 0.000 0.799 256 K CB 1.448 33.935 32.500 -0.020 0.000 1.154 256 K HN 0.369 nan 8.250 nan 0.000 0.425 257 I N 3.224 123.752 120.570 -0.071 0.000 2.330 257 I HA 0.271 4.441 4.170 0.000 0.000 0.286 257 I C -0.137 175.919 176.117 -0.100 0.000 1.025 257 I CA -0.298 60.947 61.300 -0.090 0.000 1.197 257 I CB 1.152 39.119 38.000 -0.055 0.000 1.358 257 I HN 0.273 nan 8.210 nan 0.000 0.467 258 R N 4.758 125.205 120.500 -0.089 0.000 2.234 258 R HA 0.569 4.909 4.340 0.000 0.000 0.324 258 R C -0.877 175.262 176.300 -0.268 0.000 1.054 258 R CA -0.624 55.364 56.100 -0.188 0.000 0.912 258 R CB 1.291 31.557 30.300 -0.057 0.000 1.030 258 R HN 0.319 nan 8.270 nan 0.000 0.455 259 V N 5.165 124.768 119.914 -0.518 0.000 2.407 259 V HA 0.239 4.359 4.120 0.000 0.000 0.278 259 V C -0.744 174.879 176.094 -0.784 0.000 1.037 259 V CA -0.575 61.383 62.300 -0.570 0.000 0.900 259 V CB 0.702 32.214 31.823 -0.519 0.000 0.983 259 V HN 0.574 nan 8.190 nan 0.000 0.459 260 Y N 4.676 124.737 120.300 -0.397 0.000 2.335 260 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 260 Y C -0.072 175.666 175.900 -0.271 0.000 0.977 260 Y CA -0.600 57.331 58.100 -0.282 0.000 1.114 260 Y CB 1.752 40.069 38.460 -0.238 0.000 1.182 260 Y HN 0.498 nan 8.280 nan 0.000 0.463 261 L N 4.999 126.164 121.223 -0.097 0.000 2.296 261 L HA 0.545 4.885 4.340 0.000 0.000 0.286 261 L C -0.803 176.010 176.870 -0.094 0.000 1.023 261 L CA -0.678 54.105 54.840 -0.096 0.000 0.812 261 L CB 0.946 42.961 42.059 -0.073 0.000 1.223 261 L HN 0.610 nan 8.230 nan 0.000 0.421 262 K N 6.956 127.292 120.400 -0.108 0.000 2.413 262 K HA 0.555 4.875 4.320 0.000 0.000 0.257 262 K C -2.635 173.846 176.600 -0.197 0.000 0.946 262 K CA -1.898 54.309 56.287 -0.134 0.000 0.823 262 K CB 1.884 34.324 32.500 -0.100 0.000 1.109 262 K HN 0.216 nan 8.250 nan 0.000 0.427 263 P HA 0.159 nan 4.420 nan 0.000 0.277 263 P C -1.349 175.807 177.300 -0.240 0.000 1.354 263 P CA -0.288 62.494 63.100 -0.531 0.000 0.891 263 P CB 0.508 31.459 31.700 -1.248 0.000 1.058 264 K N 1.465 121.779 120.400 -0.142 0.000 2.090 264 K HA 0.273 4.593 4.320 0.000 0.000 0.250 264 K C 0.221 176.745 176.600 -0.127 0.000 1.004 264 K CA -0.725 55.407 56.287 -0.257 0.000 0.919 264 K CB 0.039 32.169 32.500 -0.618 0.000 1.045 264 K HN 0.496 nan 8.250 nan 0.000 0.471 265 H N -0.652 118.456 119.070 0.064 0.000 2.604 265 H HA -0.202 4.354 4.556 0.000 0.000 0.321 265 H C -0.516 174.854 175.328 0.070 0.000 1.132 265 H CA -0.048 56.035 56.048 0.060 0.000 1.129 265 H CB -1.449 28.354 29.762 0.069 0.000 1.526 265 H HN 0.429 nan 8.280 nan 0.000 0.415 266 I N 0.855 121.497 120.570 0.120 0.000 2.428 266 I HA 0.367 4.537 4.170 0.000 0.000 0.296 266 I C 0.151 176.236 176.117 -0.052 0.000 0.985 266 I CA -0.659 60.682 61.300 0.069 0.000 1.260 266 I CB 0.649 38.624 38.000 -0.041 0.000 1.389 266 I HN 0.246 nan 8.210 nan 0.000 0.484 267 R N 6.189 126.622 120.500 -0.113 0.000 2.670 267 R HA 0.696 5.036 4.340 0.000 0.000 0.289 267 R C -1.422 174.565 176.300 -0.522 0.000 0.965 267 R CA -0.768 55.094 56.100 -0.397 0.000 0.899 267 R CB 2.357 32.350 30.300 -0.511 0.000 1.173 267 R HN 0.518 nan 8.270 nan 0.000 0.456 268 V N -1.513 117.940 119.914 -0.769 0.000 2.925 268 V HA 0.704 4.824 4.120 0.000 0.000 0.311 268 V C -1.031 174.739 176.094 -0.541 0.000 1.104 268 V CA -0.986 60.986 62.300 -0.548 0.000 0.954 268 V CB 2.380 33.701 31.823 -0.837 0.000 1.022 268 V HN 0.696 nan 8.190 nan 0.000 0.427 269 W N 0.097 121.445 121.300 0.081 0.000 2.882 269 W HA 0.564 5.224 4.660 0.000 0.000 0.345 269 W C -0.538 176.161 176.519 0.300 0.000 1.125 269 W CA -0.766 56.695 57.345 0.194 0.000 1.167 269 W CB 1.881 31.484 29.460 0.239 0.000 1.431 269 W HN 1.127 nan 8.180 nan 0.000 0.543 270 C N 2.546 122.140 119.300 0.490 0.000 2.026 270 C HA -0.171 4.289 4.460 0.000 0.000 0.226 270 C C -1.891 173.286 174.990 0.312 0.000 0.989 270 C CA -1.204 58.017 59.018 0.338 0.000 3.031 270 C CB -2.519 25.381 27.740 0.267 0.000 1.759 270 C HN 0.122 nan 8.230 nan 0.000 0.289 271 P HA 0.439 nan 4.420 nan 0.000 0.272 271 P C 0.062 177.392 177.300 0.049 0.000 1.223 271 P CA 0.536 63.752 63.100 0.193 0.000 0.784 271 P CB 0.598 32.398 31.700 0.167 0.000 0.923 272 R N 1.605 122.079 120.500 -0.043 0.000 2.771 272 R HA 0.504 4.844 4.340 0.000 0.000 0.274 272 R C -2.489 173.724 176.300 -0.145 0.000 0.987 272 R CA -2.188 53.849 56.100 -0.105 0.000 0.908 272 R CB 1.011 31.207 30.300 -0.172 0.000 1.213 272 R HN 0.321 nan 8.270 nan 0.000 0.468 273 P HA 0.047 nan 4.420 nan 0.000 0.265 273 P C -2.377 174.740 177.300 -0.305 0.000 1.187 273 P CA -0.832 62.161 63.100 -0.179 0.000 0.766 273 P CB -0.199 31.428 31.700 -0.120 0.000 0.820 274 P HA 0.237 nan 4.420 nan 0.000 0.274 274 P C -0.202 176.920 177.300 -0.296 0.000 1.246 274 P CA -0.559 62.161 63.100 -0.634 0.000 0.795 274 P CB 0.484 31.668 31.700 -0.859 0.000 1.006 275 R N 1.234 121.602 120.500 -0.220 0.000 2.473 275 R HA 0.212 4.552 4.340 0.000 0.000 0.315 275 R C 0.867 177.046 176.300 -0.202 0.000 0.972 275 R CA 0.647 56.626 56.100 -0.203 0.000 1.047 275 R CB -0.834 29.242 30.300 -0.374 0.000 0.932 275 R HN 0.557 nan 8.270 nan 0.000 0.411 276 A N 4.226 126.953 122.820 -0.155 0.000 2.115 276 A HA 0.187 4.507 4.320 0.000 0.000 0.211 276 A C 0.112 177.625 177.584 -0.118 0.000 1.169 276 A CA 0.589 52.553 52.037 -0.123 0.000 0.787 276 A CB 0.193 19.133 19.000 -0.100 0.000 0.858 276 A HN 0.534 nan 8.150 nan 0.000 0.474 277 V N -3.751 116.086 119.914 -0.129 0.000 2.864 277 V HA 0.847 4.967 4.120 0.000 0.000 0.314 277 V C 0.282 176.301 176.094 -0.125 0.000 1.073 277 V CA -1.237 61.000 62.300 -0.104 0.000 0.956 277 V CB 0.748 32.517 31.823 -0.090 0.000 1.023 277 V HN 0.769 nan 8.190 nan 0.000 0.435 278 A N 2.452 125.230 122.820 -0.070 0.000 2.603 278 A HA 0.233 4.554 4.320 0.000 0.000 0.235 278 A C -0.219 177.380 177.584 0.025 0.000 1.035 278 A CA 0.397 52.415 52.037 -0.032 0.000 0.755 278 A CB -0.750 18.276 19.000 0.044 0.000 0.954 278 A HN 0.873 nan 8.150 nan 0.000 0.511 279 Y N 0.394 120.775 120.300 0.135 0.000 2.597 279 Y HA 0.214 4.764 4.550 0.000 0.000 0.336 279 Y C 0.190 176.224 175.900 0.224 0.000 1.216 279 Y CA 1.447 59.642 58.100 0.158 0.000 1.463 279 Y CB 0.300 38.825 38.460 0.109 0.000 1.303 279 Y HN 0.584 nan 8.280 nan 0.000 0.576 280 Y N 2.348 122.801 120.300 0.254 0.000 2.628 280 Y HA 0.538 5.088 4.550 0.000 0.000 0.354 280 Y C 0.056 176.027 175.900 0.119 0.000 1.061 280 Y CA -0.272 57.920 58.100 0.153 0.000 1.251 280 Y CB 0.450 38.988 38.460 0.130 0.000 1.098 280 Y HN 0.843 nan 8.280 nan 0.000 0.626 281 G N 4.847 113.558 108.800 -0.149 0.000 2.685 281 G HA2 -0.201 3.759 3.960 0.000 0.000 0.387 281 G HA3 -0.201 3.759 3.960 0.000 0.000 0.387 281 G C -2.194 172.644 174.900 -0.104 0.000 1.324 281 G CA -0.482 44.498 45.100 -0.201 0.000 0.878 281 G HN 0.321 nan 8.290 nan 0.000 0.527 282 P HA 0.194 nan 4.420 nan 0.000 0.233 282 P C 1.349 178.591 177.300 -0.097 0.000 1.167 282 P CA 1.788 64.808 63.100 -0.133 0.000 0.770 282 P CB 0.022 31.633 31.700 -0.148 0.000 0.837 283 G N 0.118 108.888 108.800 -0.050 0.000 2.606 283 G HA2 0.335 4.295 3.960 0.000 0.000 0.262 283 G HA3 0.335 4.295 3.960 0.000 0.000 0.262 283 G C 0.598 175.564 174.900 0.110 0.000 1.394 283 G CA -0.048 45.057 45.100 0.009 0.000 1.044 283 G HN -0.014 nan 8.290 nan 0.000 0.553 284 V N -1.820 118.190 119.914 0.160 0.000 3.577 284 V HA 0.203 4.323 4.120 0.000 0.000 0.294 284 V C -0.132 176.034 176.094 0.121 0.000 1.317 284 V CA -0.448 61.985 62.300 0.222 0.000 1.169 284 V CB -0.989 30.995 31.823 0.268 0.000 1.011 284 V HN 0.318 nan 8.190 nan 0.000 0.426 285 D N 2.224 122.665 120.400 0.069 0.000 2.400 285 D HA 0.256 4.897 4.640 0.000 0.000 0.238 285 D C -0.499 175.930 176.300 0.216 0.000 1.157 285 D CA 0.699 54.697 54.000 -0.004 0.000 0.889 285 D CB 0.779 41.648 40.800 0.114 0.000 1.199 285 D HN 0.629 nan 8.370 nan 0.000 0.436 286 Y N -1.776 118.702 120.300 0.295 0.000 2.545 286 Y HA 0.507 5.057 4.550 0.000 0.000 0.348 286 Y C -0.154 175.663 175.900 -0.139 0.000 1.002 286 Y CA -1.480 56.701 58.100 0.135 0.000 1.039 286 Y CB 1.017 39.506 38.460 0.049 0.000 1.271 286 Y HN 0.024 nan 8.280 nan 0.000 0.467 287 K N 1.590 121.915 120.400 -0.125 0.000 2.172 287 K HA 0.172 4.492 4.320 0.000 0.000 0.276 287 K C -0.791 175.734 176.600 -0.125 0.000 1.013 287 K CA -0.744 55.313 56.287 -0.384 0.000 0.913 287 K CB 0.736 32.917 32.500 -0.530 0.000 1.055 287 K HN 0.808 nan 8.250 nan 0.000 0.461 288 D N 1.391 121.727 120.400 -0.108 0.000 2.488 288 D HA 0.069 4.709 4.640 0.000 0.000 0.238 288 D C 1.029 177.288 176.300 -0.068 0.000 1.138 288 D CA 1.938 55.902 54.000 -0.060 0.000 0.873 288 D CB 0.748 41.521 40.800 -0.044 0.000 1.183 288 D HN 0.745 nan 8.370 nan 0.000 0.458 289 G N 2.228 110.993 108.800 -0.058 0.000 2.234 289 G HA2 -0.303 3.658 3.960 0.000 0.000 0.235 289 G HA3 -0.303 3.658 3.960 0.000 0.000 0.235 289 G C 0.953 175.822 174.900 -0.052 0.000 0.997 289 G CA 0.878 45.949 45.100 -0.050 0.000 0.623 289 G HN 0.775 nan 8.290 nan 0.000 0.514 290 T N -0.756 113.761 114.554 -0.062 0.000 3.069 290 T HA 0.521 4.871 4.350 0.000 0.000 0.252 290 T C 1.806 176.457 174.700 -0.082 0.000 1.053 290 T CA 0.568 62.634 62.100 -0.056 0.000 0.964 290 T CB -0.042 68.803 68.868 -0.037 0.000 1.005 290 T HN 0.384 nan 8.240 nan 0.000 0.532 291 L N 2.502 123.659 121.223 -0.111 0.000 2.645 291 L HA 0.264 4.604 4.340 0.000 0.000 0.234 291 L C 0.916 177.709 176.870 -0.127 0.000 1.165 291 L CA 0.021 54.764 54.840 -0.161 0.000 0.944 291 L CB -0.597 41.327 42.059 -0.227 0.000 1.149 291 L HN 0.403 nan 8.230 nan 0.000 0.446 292 T N -4.365 110.135 114.554 -0.090 0.000 3.427 292 T HA 0.317 4.667 4.350 0.000 0.000 0.306 292 T C -1.464 173.200 174.700 -0.059 0.000 1.733 292 T CA -1.225 60.832 62.100 -0.072 0.000 1.599 292 T CB 0.644 69.477 68.868 -0.058 0.000 0.964 292 T HN -0.071 nan 8.240 nan 0.000 0.701 293 P HA 0.097 nan 4.420 nan 0.000 0.218 293 P C 0.234 177.509 177.300 -0.041 0.000 1.149 293 P CA 0.341 63.410 63.100 -0.052 0.000 0.817 293 P CB 0.117 31.781 31.700 -0.060 0.000 0.785 294 L N 0.364 121.562 121.223 -0.042 0.000 2.371 294 L HA 0.195 4.535 4.340 0.000 0.000 0.272 294 L C 0.950 177.804 176.870 -0.028 0.000 1.124 294 L CA -0.282 54.539 54.840 -0.033 0.000 0.816 294 L CB 0.820 42.858 42.059 -0.034 0.000 1.129 294 L HN -0.056 nan 8.230 nan 0.000 0.448 295 S N 0.145 115.832 115.700 -0.022 0.000 2.654 295 S HA 0.467 4.937 4.470 0.000 0.000 0.283 295 S C -0.031 174.559 174.600 -0.018 0.000 1.180 295 S CA -0.923 57.266 58.200 -0.018 0.000 1.021 295 S CB 1.109 64.301 63.200 -0.013 0.000 1.018 295 S HN 0.543 nan 8.310 nan 0.000 0.532 296 T N 2.269 116.813 114.554 -0.017 0.000 2.902 296 T HA 0.353 4.703 4.350 0.000 0.000 0.301 296 T C -0.102 174.589 174.700 -0.015 0.000 1.012 296 T CA 0.182 62.272 62.100 -0.017 0.000 1.151 296 T CB -0.130 68.729 68.868 -0.016 0.000 0.946 296 T HN 0.659 nan 8.240 nan 0.000 0.542 297 K N 2.606 122.996 120.400 -0.018 0.000 2.589 297 K HA 0.272 4.592 4.320 0.000 0.000 0.253 297 K C -1.539 175.045 176.600 -0.027 0.000 0.974 297 K CA -0.705 55.571 56.287 -0.018 0.000 0.835 297 K CB 1.506 33.997 32.500 -0.015 0.000 1.272 297 K HN 0.567 nan 8.250 nan 0.000 0.444 298 D N 3.480 123.862 120.400 -0.031 0.000 2.425 298 D HA 0.005 4.645 4.640 0.000 0.000 0.247 298 D C 1.163 177.427 176.300 -0.060 0.000 1.147 298 D CA -0.117 53.858 54.000 -0.041 0.000 0.879 298 D CB 0.763 41.539 40.800 -0.040 0.000 1.179 298 D HN 0.525 nan 8.370 nan 0.000 0.456 299 L N 3.620 124.807 121.223 -0.060 0.000 2.064 299 L HA -0.209 4.131 4.340 0.000 0.000 0.216 299 L C 1.877 178.677 176.870 -0.116 0.000 1.077 299 L CA 2.527 57.322 54.840 -0.074 0.000 0.766 299 L CB -0.844 41.179 42.059 -0.059 0.000 0.890 299 L HN 0.788 nan 8.230 nan 0.000 0.435 300 T N -4.575 109.903 114.554 -0.127 0.000 3.243 300 T HA 0.221 4.572 4.350 0.000 0.000 0.264 300 T C 0.418 174.972 174.700 -0.243 0.000 1.000 300 T CA -0.215 61.769 62.100 -0.194 0.000 0.901 300 T CB -0.580 68.204 68.868 -0.139 0.000 1.083 300 T HN 0.170 nan 8.240 nan 0.000 0.559 301 T N 2.299 116.733 114.554 -0.200 0.000 2.770 301 T HA 0.507 4.857 4.350 0.000 0.000 0.283 301 T C -0.595 174.021 174.700 -0.140 0.000 0.988 301 T CA -0.493 61.520 62.100 -0.145 0.000 0.957 301 T CB 0.537 69.373 68.868 -0.053 0.000 0.930 301 T HN 0.229 nan 8.240 nan 0.000 0.443 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758