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 1ar9_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK 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 0.000 177.583 177.584 -0.001 0.000 1.274 20 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 20 A CB 0.000 19.000 19.000 0.001 0.000 0.831 21 A N 1.774 124.593 122.820 -0.002 0.000 2.451 21 A HA 0.548 4.868 4.320 0.000 0.000 0.266 21 A C 0.739 178.321 177.584 -0.004 0.000 1.119 21 A CA 0.845 52.881 52.037 -0.002 0.000 0.786 21 A CB -0.546 18.452 19.000 -0.003 0.000 1.061 21 A HN 1.310 nan 8.150 nan 0.000 0.503 22 T N 0.194 114.747 114.554 -0.002 0.000 2.922 22 T HA 0.384 4.735 4.350 0.000 0.000 0.285 22 T C 1.424 176.121 174.700 -0.004 0.000 1.005 22 T CA 0.046 62.144 62.100 -0.003 0.000 1.061 22 T CB 1.166 70.034 68.868 -0.000 0.000 1.007 22 T HN 1.182 nan 8.240 nan 0.000 0.502 23 S N 1.900 117.596 115.700 -0.005 0.000 2.392 23 S HA -0.269 4.202 4.470 0.000 0.000 0.232 23 S C 1.778 176.377 174.600 -0.002 0.000 1.041 23 S CA 1.277 59.473 58.200 -0.006 0.000 1.026 23 S CB -0.780 62.417 63.200 -0.005 0.000 0.845 23 S HN 0.963 nan 8.310 nan 0.000 0.465 24 R N 1.150 121.651 120.500 0.001 0.000 2.320 24 R HA 0.254 4.594 4.340 0.000 0.000 0.211 24 R C -0.898 175.406 176.300 0.007 0.000 0.931 24 R CA -0.047 56.055 56.100 0.004 0.000 1.071 24 R CB -0.409 29.894 30.300 0.005 0.000 1.025 24 R HN 0.195 nan 8.270 nan 0.000 0.495 25 D N 2.291 122.694 120.400 0.006 0.000 2.414 25 D HA 0.142 4.783 4.640 0.000 0.000 0.242 25 D C 0.022 176.329 176.300 0.012 0.000 1.129 25 D CA 0.233 54.238 54.000 0.009 0.000 0.885 25 D CB 1.227 42.031 40.800 0.006 0.000 1.198 25 D HN 0.354 nan 8.370 nan 0.000 0.437 26 A N 2.587 125.419 122.820 0.020 0.000 2.498 26 A HA 0.199 4.519 4.320 0.000 0.000 0.239 26 A C 0.587 178.171 177.584 0.000 0.000 1.068 26 A CA -0.250 51.798 52.037 0.019 0.000 0.766 26 A CB 0.018 19.038 19.000 0.033 0.000 1.003 26 A HN 0.577 nan 8.150 nan 0.000 0.497 27 L N 2.511 123.729 121.223 -0.010 0.000 2.474 27 L HA 0.232 4.572 4.340 0.000 0.000 0.259 27 L C -1.693 175.161 176.870 -0.026 0.000 1.232 27 L CA -1.602 53.228 54.840 -0.017 0.000 0.821 27 L CB -0.143 41.904 42.059 -0.020 0.000 1.108 27 L HN 0.483 nan 8.230 nan 0.000 0.495 28 P HA 0.008 nan 4.420 nan 0.000 0.265 28 P C -1.000 176.278 177.300 -0.037 0.000 1.193 28 P CA -0.107 62.981 63.100 -0.020 0.000 0.765 28 P CB 0.160 31.854 31.700 -0.010 0.000 0.823 29 N N 0.968 119.648 118.700 -0.034 0.000 2.416 29 N HA 0.065 4.806 4.740 0.000 0.000 0.246 29 N C 0.025 175.518 175.510 -0.029 0.000 1.260 29 N CA 0.477 53.492 53.050 -0.058 0.000 0.897 29 N CB -0.158 38.318 38.487 -0.019 0.000 1.110 29 N HN 0.300 nan 8.380 nan 0.000 0.439 30 T N 2.275 116.791 114.554 -0.064 0.000 2.780 30 T HA 0.156 4.506 4.350 0.000 0.000 0.294 30 T C 0.143 174.889 174.700 0.077 0.000 0.949 30 T CA -0.489 61.602 62.100 -0.014 0.000 1.074 30 T CB 0.638 69.483 68.868 -0.038 0.000 0.910 30 T HN 0.190 nan 8.240 nan 0.000 0.501 31 E N 1.919 122.178 120.200 0.099 0.000 2.249 31 E HA 0.462 4.812 4.350 0.000 0.000 0.280 31 E C -0.033 176.625 176.600 0.096 0.000 1.016 31 E CA -0.611 55.877 56.400 0.146 0.000 0.830 31 E CB 1.322 31.065 29.700 0.071 0.000 1.081 31 E HN 0.739 nan 8.360 nan 0.000 0.395 32 A N 2.680 125.563 122.820 0.104 0.000 2.520 32 A HA 0.287 4.607 4.320 0.000 0.000 0.245 32 A C 0.255 177.856 177.584 0.029 0.000 1.072 32 A CA 0.067 52.140 52.037 0.060 0.000 0.761 32 A CB -0.127 18.904 19.000 0.052 0.000 1.004 32 A HN 0.567 nan 8.150 nan 0.000 0.499 33 S N 1.839 117.553 115.700 0.023 0.000 2.541 33 S HA 0.797 5.267 4.470 0.000 0.000 0.280 33 S C 0.145 174.753 174.600 0.014 0.000 1.112 33 S CA -0.142 58.067 58.200 0.015 0.000 0.925 33 S CB 1.572 64.781 63.200 0.014 0.000 1.067 33 S HN 1.423 nan 8.310 nan 0.000 0.479 34 G N 1.080 109.887 108.800 0.012 0.000 2.606 34 G HA2 0.740 4.700 3.960 0.000 0.000 0.262 34 G HA3 0.740 4.700 3.960 0.000 0.000 0.262 34 G C -2.860 172.049 174.900 0.016 0.000 1.394 34 G CA -1.891 43.217 45.100 0.013 0.000 1.044 34 G HN 0.631 nan 8.290 nan 0.000 0.553 35 P HA 0.312 nan 4.420 nan 0.000 0.272 35 P C -0.417 176.903 177.300 0.034 0.000 1.230 35 P CA 0.060 63.175 63.100 0.026 0.000 0.788 35 P CB 1.281 32.999 31.700 0.029 0.000 0.949 36 T N -0.007 114.573 114.554 0.043 0.000 2.909 36 T HA 0.449 4.800 4.350 0.000 0.000 0.299 36 T C -1.794 172.964 174.700 0.098 0.000 1.073 36 T CA -0.534 61.599 62.100 0.056 0.000 0.999 36 T CB 0.640 69.527 68.868 0.031 0.000 1.098 36 T HN 0.606 nan 8.240 nan 0.000 0.477 37 H N 2.052 121.122 119.070 0.001 0.000 2.750 37 H HA 0.554 5.110 4.556 0.000 0.000 0.261 37 H C -0.575 174.754 175.328 0.001 0.000 1.387 37 H CA -0.168 55.881 56.048 0.001 0.000 1.557 37 H CB 0.195 29.957 29.762 0.001 0.000 1.756 37 H HN 0.782 nan 8.280 nan 0.000 0.580 38 S N 1.812 117.575 115.700 0.105 0.000 2.776 38 S HA 0.333 4.803 4.470 0.000 0.000 0.292 38 S C 0.247 174.873 174.600 0.043 0.000 1.187 38 S CA -1.080 57.175 58.200 0.091 0.000 0.834 38 S CB 1.784 65.019 63.200 0.058 0.000 1.199 38 S HN 0.467 nan 8.310 nan 0.000 0.514 39 K N 0.417 120.839 120.400 0.037 0.000 2.487 39 K HA 0.172 4.492 4.320 0.000 0.000 0.192 39 K C -0.254 176.353 176.600 0.011 0.000 1.027 39 K CA 0.333 56.631 56.287 0.020 0.000 1.054 39 K CB -0.055 32.457 32.500 0.020 0.000 0.824 39 K HN 0.549 nan 8.250 nan 0.000 0.510 40 E N 1.789 121.996 120.200 0.012 0.000 2.257 40 E HA 0.063 4.413 4.350 0.000 0.000 0.278 40 E C -0.079 176.522 176.600 0.001 0.000 1.049 40 E CA -0.032 56.373 56.400 0.008 0.000 0.876 40 E CB 0.483 30.189 29.700 0.010 0.000 1.035 40 E HN 0.250 nan 8.360 nan 0.000 0.419 41 I N 0.748 121.318 120.570 -0.000 0.000 2.934 41 I HA 0.272 4.442 4.170 0.000 0.000 0.312 41 I C -2.129 173.986 176.117 -0.003 0.000 1.342 41 I CA -2.064 59.233 61.300 -0.004 0.000 0.946 41 I CB 0.584 38.581 38.000 -0.006 0.000 2.034 41 I HN 0.229 nan 8.210 nan 0.000 0.604 42 P HA -0.189 nan 4.420 nan 0.000 0.216 42 P C 1.755 179.054 177.300 -0.002 0.000 1.150 42 P CA 1.849 64.949 63.100 -0.000 0.000 0.837 42 P CB 0.297 31.997 31.700 0.001 0.000 0.786 43 A N -0.521 122.296 122.820 -0.004 0.000 1.969 43 A HA -0.051 4.269 4.320 0.000 0.000 0.218 43 A C 1.397 178.979 177.584 -0.004 0.000 1.169 43 A CA 0.712 52.746 52.037 -0.004 0.000 0.635 43 A CB -1.163 17.833 19.000 -0.007 0.000 0.810 43 A HN 0.159 nan 8.150 nan 0.000 0.445 44 L N 0.083 121.303 121.223 -0.005 0.000 2.331 44 L HA 0.418 4.758 4.340 0.000 0.000 0.278 44 L C 0.518 177.387 176.870 -0.002 0.000 1.106 44 L CA -0.231 54.606 54.840 -0.004 0.000 0.824 44 L CB 1.326 43.382 42.059 -0.005 0.000 1.142 44 L HN 0.290 nan 8.230 nan 0.000 0.443 45 T N 1.793 116.346 114.554 -0.001 0.000 2.618 45 T HA 0.802 5.152 4.350 0.000 0.000 0.293 45 T C -1.785 172.915 174.700 0.000 0.000 1.093 45 T CA -0.135 61.965 62.100 0.000 0.000 1.061 45 T CB 1.825 70.694 68.868 0.001 0.000 1.498 45 T HN 0.587 nan 8.240 nan 0.000 0.494 46 A N 1.568 124.389 122.820 0.001 0.000 2.768 46 A HA 0.524 4.844 4.320 0.000 0.000 0.298 46 A C 0.849 178.434 177.584 0.002 0.000 1.159 46 A CA 0.022 52.060 52.037 0.002 0.000 0.783 46 A CB 0.173 19.174 19.000 0.002 0.000 1.333 46 A HN 1.370 nan 8.150 nan 0.000 0.412 47 V N 0.042 119.957 119.914 0.002 0.000 3.241 47 V HA -0.117 4.003 4.120 0.000 0.000 0.269 47 V C 1.491 177.587 176.094 0.003 0.000 1.151 47 V CA 2.275 64.577 62.300 0.003 0.000 1.158 47 V CB -0.849 30.975 31.823 0.002 0.000 0.764 47 V HN 0.708 nan 8.190 nan 0.000 0.508 48 E N 2.131 122.333 120.200 0.003 0.000 2.160 48 E HA -0.175 4.175 4.350 0.000 0.000 0.195 48 E C 2.409 179.012 176.600 0.005 0.000 0.991 48 E CA 2.099 58.501 56.400 0.003 0.000 0.810 48 E CB -0.804 28.898 29.700 0.003 0.000 0.742 48 E HN 0.938 nan 8.360 nan 0.000 0.466 49 T N -3.109 111.448 114.554 0.006 0.000 2.897 49 T HA -0.083 4.267 4.350 0.000 0.000 0.271 49 T C 1.779 176.485 174.700 0.009 0.000 1.084 49 T CA 1.091 63.196 62.100 0.007 0.000 1.123 49 T CB -0.319 68.553 68.868 0.007 0.000 0.865 49 T HN 0.361 nan 8.240 nan 0.000 0.496 50 G N 0.747 109.552 108.800 0.009 0.000 2.176 50 G HA2 0.055 4.015 3.960 0.000 0.000 0.232 50 G HA3 0.055 4.015 3.960 0.000 0.000 0.232 50 G C 0.182 175.089 174.900 0.012 0.000 0.986 50 G CA -0.100 45.006 45.100 0.011 0.000 0.643 50 G HN 1.232 nan 8.290 nan 0.000 0.522 51 A N -0.099 122.727 122.820 0.010 0.000 2.295 51 A HA 0.834 5.154 4.320 0.000 0.000 0.318 51 A C 0.357 177.947 177.584 0.009 0.000 1.134 51 A CA 0.521 52.565 52.037 0.011 0.000 0.827 51 A CB 0.960 19.966 19.000 0.010 0.000 1.136 51 A HN 0.651 nan 8.150 nan 0.000 0.493 52 T N 2.046 116.605 114.554 0.009 0.000 2.799 52 T HA 0.213 4.563 4.350 0.000 0.000 0.286 52 T C 0.273 174.977 174.700 0.006 0.000 0.973 52 T CA -0.330 61.774 62.100 0.007 0.000 1.035 52 T CB 0.369 69.242 68.868 0.008 0.000 0.932 52 T HN 0.629 nan 8.240 nan 0.000 0.469 53 N N 4.411 123.114 118.700 0.005 0.000 2.434 53 N HA 0.094 4.835 4.740 0.000 0.000 0.268 53 N C -1.964 173.548 175.510 0.003 0.000 1.256 53 N CA -1.660 51.392 53.050 0.004 0.000 0.914 53 N CB 0.667 39.155 38.487 0.003 0.000 1.088 53 N HN 0.267 nan 8.380 nan 0.000 0.478 54 P HA 0.126 nan 4.420 nan 0.000 0.237 54 P C -0.260 177.041 177.300 0.002 0.000 1.723 54 P CA 0.077 63.179 63.100 0.003 0.000 0.882 54 P CB -0.178 31.524 31.700 0.004 0.000 1.810 55 L N 0.311 121.535 121.223 0.002 0.000 2.439 55 L HA 0.450 4.790 4.340 0.000 0.000 0.261 55 L C 0.829 177.699 176.870 -0.000 0.000 1.153 55 L CA -0.877 53.964 54.840 0.001 0.000 0.808 55 L CB 1.057 43.116 42.059 0.001 0.000 1.126 55 L HN -0.061 nan 8.230 nan 0.000 0.460 56 V N -1.481 118.433 119.914 0.000 0.000 3.040 56 V HA 0.419 4.540 4.120 0.000 0.000 0.312 56 V C -2.134 173.959 176.094 -0.001 0.000 1.115 56 V CA -1.584 60.715 62.300 -0.001 0.000 0.998 56 V CB 1.345 33.168 31.823 -0.000 0.000 1.042 56 V HN 0.490 nan 8.190 nan 0.000 0.433 57 P HA -0.192 nan 4.420 nan 0.000 0.216 57 P C 1.724 179.025 177.300 0.002 0.000 1.154 57 P CA 2.471 65.570 63.100 -0.001 0.000 0.865 57 P CB -0.123 31.575 31.700 -0.004 0.000 0.789 58 S N -1.362 114.340 115.700 0.004 0.000 2.537 58 S HA -0.141 4.329 4.470 0.000 0.000 0.240 58 S C 1.500 176.103 174.600 0.006 0.000 0.981 58 S CA 1.054 59.259 58.200 0.007 0.000 0.948 58 S CB -0.990 62.217 63.200 0.011 0.000 0.759 58 S HN 0.139 nan 8.310 nan 0.000 0.531 59 D N 1.917 122.319 120.400 0.004 0.000 2.234 59 D HA -0.011 4.630 4.640 0.000 0.000 0.205 59 D C 1.826 178.127 176.300 0.002 0.000 0.962 59 D CA 1.804 55.806 54.000 0.003 0.000 0.855 59 D CB -0.024 40.777 40.800 0.002 0.000 0.951 59 D HN 0.777 nan 8.370 nan 0.000 0.500 60 T N -2.816 111.739 114.554 0.001 0.000 3.016 60 T HA 0.275 4.625 4.350 0.000 0.000 0.271 60 T C 0.494 175.194 174.700 0.000 0.000 0.968 60 T CA -0.280 61.820 62.100 -0.001 0.000 0.891 60 T CB 0.189 69.056 68.868 -0.001 0.000 1.149 60 T HN -0.024 nan 8.240 nan 0.000 0.524 61 V N -1.627 118.288 119.914 0.002 0.000 3.160 61 V HA 0.619 4.739 4.120 0.000 0.000 0.310 61 V C -1.292 174.805 176.094 0.005 0.000 1.181 61 V CA -1.429 60.873 62.300 0.003 0.000 1.047 61 V CB 1.971 33.795 31.823 0.001 0.000 1.068 61 V HN 0.175 nan 8.190 nan 0.000 0.441 62 Q N 1.861 121.664 119.800 0.006 0.000 2.296 62 Q HA 0.498 4.838 4.340 0.000 0.000 0.262 62 Q C 0.059 176.064 176.000 0.009 0.000 0.981 62 Q CA 0.098 55.906 55.803 0.009 0.000 0.905 62 Q CB 1.300 30.043 28.738 0.009 0.000 1.186 62 Q HN 1.025 nan 8.270 nan 0.000 0.399 63 T N -0.154 114.407 114.554 0.012 0.000 2.940 63 T HA 0.683 5.033 4.350 0.000 0.000 0.288 63 T C -0.199 174.514 174.700 0.023 0.000 1.033 63 T CA -1.139 60.970 62.100 0.014 0.000 1.033 63 T CB 1.569 70.445 68.868 0.014 0.000 1.079 63 T HN 0.676 nan 8.240 nan 0.000 0.496 64 R N 0.157 120.671 120.500 0.023 0.000 2.691 64 R HA 0.435 4.775 4.340 0.000 0.000 0.259 64 R C -0.128 176.213 176.300 0.068 0.000 1.048 64 R CA -0.995 55.129 56.100 0.041 0.000 1.086 64 R CB 0.617 30.933 30.300 0.026 0.000 1.166 64 R HN 0.851 nan 8.270 nan 0.000 0.526 65 H N 0.885 119.948 119.070 -0.013 0.000 2.767 65 H HA 0.263 4.819 4.556 0.000 0.000 0.316 65 H C -1.168 174.146 175.328 -0.024 0.000 1.059 65 H CA -0.342 55.696 56.048 -0.017 0.000 1.461 65 H CB 0.920 30.674 29.762 -0.013 0.000 1.475 65 H HN 0.248 nan 8.280 nan 0.000 0.531 66 V N 6.364 126.002 119.914 -0.461 0.000 2.588 66 V HA 0.095 4.215 4.120 0.000 0.000 0.304 66 V C -0.228 175.543 176.094 -0.538 0.000 1.042 66 V CA -0.912 61.139 62.300 -0.414 0.000 0.877 66 V CB 1.964 33.664 31.823 -0.205 0.000 0.996 66 V HN 0.538 nan 8.190 nan 0.000 0.425 67 V N 4.178 123.814 119.914 -0.463 0.000 2.339 67 V HA 0.240 4.360 4.120 0.000 0.000 0.261 67 V C 0.247 176.006 176.094 -0.559 0.000 1.058 67 V CA -0.363 61.698 62.300 -0.398 0.000 0.897 67 V CB 1.071 32.748 31.823 -0.244 0.000 1.052 67 V HN 0.928 nan 8.190 nan 0.000 0.480 68 Q N 3.877 123.435 119.800 -0.404 0.000 2.286 68 Q HA 0.133 4.473 4.340 0.000 0.000 0.267 68 Q C 0.590 176.363 176.000 -0.378 0.000 1.028 68 Q CA 0.516 56.106 55.803 -0.354 0.000 0.901 68 Q CB 0.474 29.109 28.738 -0.171 0.000 1.183 68 Q HN 0.670 nan 8.270 nan 0.000 0.392 69 H N 2.984 122.036 119.070 -0.030 0.000 2.729 69 H HA 0.246 4.802 4.556 0.000 0.000 0.263 69 H C -0.093 175.225 175.328 -0.018 0.000 0.961 69 H CA 0.039 56.075 56.048 -0.021 0.000 1.217 69 H CB 0.550 30.299 29.762 -0.020 0.000 1.447 69 H HN 0.433 nan 8.280 nan 0.000 0.496 70 R N 1.856 122.394 120.500 0.063 0.000 2.679 70 R HA 0.147 4.487 4.340 0.000 0.000 0.268 70 R C 0.536 176.848 176.300 0.019 0.000 1.044 70 R CA 0.305 56.426 56.100 0.035 0.000 1.105 70 R CB 0.599 30.904 30.300 0.010 0.000 0.989 70 R HN 0.226 nan 8.270 nan 0.000 0.447 71 S N 1.180 116.889 115.700 0.015 0.000 2.671 71 S HA 0.379 4.849 4.470 0.000 0.000 0.299 71 S C 0.175 174.774 174.600 -0.001 0.000 1.116 71 S CA -1.104 57.100 58.200 0.007 0.000 0.912 71 S CB 2.108 65.314 63.200 0.010 0.000 1.130 71 S HN 0.636 nan 8.310 nan 0.000 0.501 72 R N 1.052 121.549 120.500 -0.006 0.000 2.480 72 R HA 0.178 4.518 4.340 0.000 0.000 0.277 72 R C 1.694 177.988 176.300 -0.010 0.000 1.008 72 R CA 0.466 56.558 56.100 -0.013 0.000 1.090 72 R CB -0.202 30.086 30.300 -0.020 0.000 1.234 72 R HN 0.836 nan 8.270 nan 0.000 0.549 73 S N 0.653 116.351 115.700 -0.003 0.000 2.374 73 S HA -0.243 4.227 4.470 0.000 0.000 0.227 73 S C 1.747 176.349 174.600 0.003 0.000 1.037 73 S CA 1.174 59.374 58.200 -0.000 0.000 1.024 73 S CB -0.053 63.148 63.200 0.002 0.000 0.861 73 S HN 0.413 nan 8.310 nan 0.000 0.456 74 E N 1.125 121.326 120.200 0.002 0.000 2.482 74 E HA 0.008 4.358 4.350 0.000 0.000 0.196 74 E C 0.969 177.581 176.600 0.021 0.000 1.047 74 E CA 0.724 57.129 56.400 0.009 0.000 0.869 74 E CB 0.050 29.753 29.700 0.005 0.000 0.836 74 E HN 0.802 nan 8.360 nan 0.000 0.520 75 S N -0.294 115.407 115.700 0.002 0.000 2.575 75 S HA 0.089 4.559 4.470 0.000 0.000 0.237 75 S C 0.503 175.083 174.600 -0.033 0.000 0.975 75 S CA -0.394 57.795 58.200 -0.018 0.000 0.960 75 S CB 0.241 63.400 63.200 -0.068 0.000 0.822 75 S HN 0.127 nan 8.310 nan 0.000 0.472 76 S N 1.585 117.283 115.700 -0.003 0.000 2.573 76 S HA 0.245 4.715 4.470 0.000 0.000 0.277 76 S C 1.406 176.024 174.600 0.031 0.000 1.346 76 S CA -0.767 57.432 58.200 -0.003 0.000 1.034 76 S CB 0.030 63.234 63.200 0.008 0.000 0.879 76 S HN 0.147 nan 8.310 nan 0.000 0.528 77 I N 1.158 121.739 120.570 0.019 0.000 2.194 77 I HA -0.162 4.008 4.170 0.000 0.000 0.246 77 I C 2.654 178.923 176.117 0.252 0.000 1.093 77 I CA 1.853 63.223 61.300 0.117 0.000 1.355 77 I CB -1.814 36.179 38.000 -0.011 0.000 1.046 77 I HN 0.869 nan 8.210 nan 0.000 0.413 78 E N 1.119 121.400 120.200 0.134 0.000 2.038 78 E HA -0.178 4.172 4.350 0.000 0.000 0.195 78 E C 2.373 179.045 176.600 0.120 0.000 1.000 78 E CA 2.053 58.529 56.400 0.127 0.000 0.803 78 E CB -0.081 29.660 29.700 0.069 0.000 0.750 78 E HN 0.323 nan 8.360 nan 0.000 0.448 79 S N -0.419 115.332 115.700 0.084 0.000 2.382 79 S HA -0.112 4.358 4.470 0.000 0.000 0.228 79 S C 1.596 176.222 174.600 0.045 0.000 1.027 79 S CA 0.924 59.155 58.200 0.051 0.000 0.991 79 S CB -0.486 62.736 63.200 0.036 0.000 0.823 79 S HN 0.396 nan 8.310 nan 0.000 0.469 80 F N 1.342 121.218 119.950 -0.124 0.000 2.161 80 F HA -0.052 4.475 4.527 0.000 0.000 0.300 80 F C 1.255 176.817 175.800 -0.396 0.000 1.089 80 F CA 1.169 58.995 58.000 -0.289 0.000 1.282 80 F CB -0.262 38.494 39.000 -0.407 0.000 1.010 80 F HN 0.150 nan 8.300 nan 0.000 0.485 81 F N -0.092 119.821 119.950 -0.060 0.000 2.727 81 F HA 0.365 4.892 4.527 0.000 0.000 0.302 81 F C 1.697 177.391 175.800 -0.178 0.000 1.097 81 F CA 0.299 58.185 58.000 -0.189 0.000 1.330 81 F CB -0.787 38.139 39.000 -0.124 0.000 1.084 81 F HN -0.048 nan 8.300 nan 0.000 0.578 82 A N 1.367 124.188 122.820 0.003 0.000 3.004 82 A HA 0.311 4.631 4.320 0.000 0.000 0.252 82 A C 0.383 177.928 177.584 -0.064 0.000 1.802 82 A CA 0.121 52.142 52.037 -0.027 0.000 1.424 82 A CB -0.782 18.208 19.000 -0.017 0.000 1.005 82 A HN 0.028 nan 8.150 nan 0.000 0.631 83 R N -0.236 120.218 120.500 -0.076 0.000 2.584 83 R HA 0.394 4.734 4.340 0.000 0.000 0.276 83 R C -0.058 176.199 176.300 -0.071 0.000 1.046 83 R CA -0.330 55.719 56.100 -0.085 0.000 0.906 83 R CB 1.612 31.847 30.300 -0.109 0.000 1.215 83 R HN 0.396 nan 8.270 nan 0.000 0.449 84 G N 0.795 109.557 108.800 -0.064 0.000 2.364 84 G HA2 0.476 4.437 3.960 0.000 0.000 0.267 84 G HA3 0.476 4.437 3.960 0.000 0.000 0.267 84 G C -0.479 174.455 174.900 0.057 0.000 1.233 84 G CA -0.144 44.944 45.100 -0.020 0.000 0.885 84 G HN 0.574 nan 8.290 nan 0.000 0.490 85 A N 2.120 124.974 122.820 0.056 0.000 2.330 85 A HA 0.518 4.838 4.320 0.000 0.000 0.327 85 A C 0.227 177.801 177.584 -0.017 0.000 1.155 85 A CA -0.567 51.499 52.037 0.049 0.000 0.803 85 A CB 1.051 20.037 19.000 -0.023 0.000 1.208 85 A HN 1.059 nan 8.150 nan 0.000 0.477 86 C N 3.343 122.573 119.300 -0.116 0.000 2.627 86 C HA 0.376 4.836 4.460 0.000 0.000 0.404 86 C C 1.594 176.390 174.990 -0.324 0.000 1.340 86 C CA 0.384 59.083 59.018 -0.531 0.000 1.758 86 C CB -1.171 26.261 27.740 -0.513 0.000 2.501 86 C HN 1.043 nan 8.230 nan 0.000 0.588 87 V N 3.383 123.078 119.914 -0.366 0.000 3.621 87 V HA 0.377 4.497 4.120 0.000 0.000 0.263 87 V C 0.710 176.626 176.094 -0.297 0.000 1.272 87 V CA 0.768 62.949 62.300 -0.199 0.000 1.080 87 V CB -0.547 31.262 31.823 -0.025 0.000 0.816 87 V HN 0.903 nan 8.190 nan 0.000 0.451 88 T N -0.061 114.167 114.554 -0.543 0.000 2.775 88 T HA 0.622 4.972 4.350 0.000 0.000 0.320 88 T C -2.047 172.324 174.700 -0.550 0.000 1.597 88 T CA -0.385 61.335 62.100 -0.633 0.000 1.022 88 T CB 1.816 69.879 68.868 -1.342 0.000 1.485 88 T HN 0.209 nan 8.240 nan 0.000 0.494 89 I N 3.366 123.692 120.570 -0.406 0.000 2.439 89 I HA 0.433 4.603 4.170 0.000 0.000 0.285 89 I C -0.255 175.723 176.117 -0.232 0.000 1.021 89 I CA -0.697 60.433 61.300 -0.283 0.000 1.091 89 I CB 1.805 39.697 38.000 -0.180 0.000 1.242 89 I HN 0.486 nan 8.210 nan 0.000 0.439 90 M N 5.134 124.618 119.600 -0.193 0.000 2.238 90 M HA 0.382 4.862 4.480 0.000 0.000 0.350 90 M C -0.391 175.887 176.300 -0.037 0.000 1.138 90 M CA -0.291 54.951 55.300 -0.097 0.000 1.040 90 M CB 1.709 34.279 32.600 -0.049 0.000 1.639 90 M HN 0.439 nan 8.290 nan 0.000 0.451 91 T N 3.467 118.014 114.554 -0.012 0.000 2.795 91 T HA 0.614 4.964 4.350 0.000 0.000 0.282 91 T C -0.181 174.539 174.700 0.034 0.000 0.980 91 T CA -0.725 61.378 62.100 0.005 0.000 1.012 91 T CB 1.008 69.871 68.868 -0.007 0.000 0.936 91 T HN 0.582 nan 8.240 nan 0.000 0.457 92 V N 0.421 120.368 119.914 0.055 0.000 3.141 92 V HA 0.997 5.117 4.120 0.000 0.000 0.312 92 V C -1.321 174.786 176.094 0.022 0.000 1.157 92 V CA -1.257 61.082 62.300 0.064 0.000 1.041 92 V CB 2.366 34.267 31.823 0.130 0.000 1.071 92 V HN 0.885 nan 8.190 nan 0.000 0.441 93 D N 0.270 120.654 120.400 -0.027 0.000 2.752 93 D HA 0.520 5.160 4.640 0.000 0.000 0.313 93 D C -1.330 174.857 176.300 -0.189 0.000 1.225 93 D CA -0.566 53.384 54.000 -0.082 0.000 0.976 93 D CB 1.613 42.374 40.800 -0.064 0.000 1.443 93 D HN 0.689 nan 8.370 nan 0.000 0.515 94 N N -0.192 118.381 118.700 -0.212 0.000 2.594 94 N HA 0.446 5.186 4.740 0.000 0.000 0.280 94 N C -3.018 172.374 175.510 -0.195 0.000 1.156 94 N CA -1.279 51.576 53.050 -0.325 0.000 0.831 94 N CB 2.004 40.268 38.487 -0.372 0.000 1.379 94 N HN 0.135 nan 8.380 nan 0.000 0.536 95 P HA 0.416 nan 4.420 nan 0.000 0.301 95 P C -0.804 176.538 177.300 0.069 0.000 1.309 95 P CA -0.622 62.476 63.100 -0.004 0.000 0.782 95 P CB 0.530 32.250 31.700 0.033 0.000 1.282 96 A N 0.229 123.078 122.820 0.049 0.000 2.425 96 A HA 0.248 4.568 4.320 0.000 0.000 0.242 96 A C 1.550 179.135 177.584 0.002 0.000 1.077 96 A CA 0.498 52.556 52.037 0.035 0.000 0.781 96 A CB -0.652 18.351 19.000 0.004 0.000 1.020 96 A HN 0.560 nan 8.150 nan 0.000 0.494 97 S N 0.496 116.150 115.700 -0.077 0.000 2.423 97 S HA -0.161 4.309 4.470 0.000 0.000 0.231 97 S C 1.497 175.973 174.600 -0.206 0.000 1.014 97 S CA 1.583 59.590 58.200 -0.321 0.000 0.965 97 S CB -1.045 62.007 63.200 -0.246 0.000 0.785 97 S HN 1.216 nan 8.310 nan 0.000 0.495 98 T N 0.745 115.241 114.554 -0.097 0.000 3.113 98 T HA 0.032 4.382 4.350 0.000 0.000 0.263 98 T C 0.955 175.631 174.700 -0.040 0.000 1.143 98 T CA 0.651 62.716 62.100 -0.057 0.000 1.090 98 T CB -1.301 67.547 68.868 -0.034 0.000 0.922 98 T HN 0.641 nan 8.240 nan 0.000 0.521 99 T N 1.386 115.918 114.554 -0.037 0.000 2.926 99 T HA 0.196 4.546 4.350 0.000 0.000 0.307 99 T C 1.118 175.816 174.700 -0.004 0.000 1.059 99 T CA -0.195 61.899 62.100 -0.010 0.000 1.122 99 T CB 0.773 69.647 68.868 0.009 0.000 0.972 99 T HN 0.390 nan 8.240 nan 0.000 0.545 100 N N 0.980 119.684 118.700 0.006 0.000 2.300 100 N HA -0.032 4.708 4.740 0.000 0.000 0.179 100 N C 0.446 175.971 175.510 0.026 0.000 1.016 100 N CA 0.523 53.581 53.050 0.014 0.000 0.876 100 N CB -0.143 38.351 38.487 0.012 0.000 0.979 100 N HN 0.684 nan 8.380 nan 0.000 0.432 101 K N 1.146 121.563 120.400 0.028 0.000 2.249 101 K HA 0.056 4.376 4.320 0.000 0.000 0.280 101 K C -0.694 175.943 176.600 0.061 0.000 1.033 101 K CA -0.551 55.759 56.287 0.038 0.000 0.946 101 K CB 0.540 33.056 32.500 0.027 0.000 1.005 101 K HN 0.123 nan 8.250 nan 0.000 0.469 102 D N 2.957 123.407 120.400 0.084 0.000 2.449 102 D HA -0.080 4.560 4.640 0.000 0.000 0.236 102 D C 0.000 176.371 176.300 0.118 0.000 1.149 102 D CA 0.629 54.711 54.000 0.135 0.000 0.878 102 D CB 0.713 41.613 40.800 0.167 0.000 1.198 102 D HN 0.368 nan 8.370 nan 0.000 0.446 103 K N 2.191 122.675 120.400 0.140 0.000 2.436 103 K HA -0.003 4.317 4.320 0.000 0.000 0.282 103 K C -0.266 176.382 176.600 0.080 0.000 1.044 103 K CA -0.545 55.731 56.287 -0.019 0.000 1.028 103 K CB 0.266 32.526 32.500 -0.401 0.000 0.919 103 K HN 0.213 nan 8.250 nan 0.000 0.474 104 L N 7.653 128.885 121.223 0.016 0.000 2.456 104 L HA 0.206 4.546 4.340 0.000 0.000 0.277 104 L C -0.910 176.028 176.870 0.114 0.000 1.124 104 L CA 0.300 55.156 54.840 0.027 0.000 0.880 104 L CB -0.346 41.703 42.059 -0.017 0.000 1.192 104 L HN 0.499 nan 8.230 nan 0.000 0.463 105 F N 3.937 123.953 119.950 0.110 0.000 2.507 105 F HA 0.922 5.449 4.527 0.000 0.000 0.327 105 F C -0.124 175.781 175.800 0.175 0.000 1.068 105 F CA -0.970 57.124 58.000 0.158 0.000 0.965 105 F CB 0.854 40.020 39.000 0.277 0.000 1.192 105 F HN 0.571 nan 8.300 nan 0.000 0.476 106 A N 2.157 125.153 122.820 0.293 0.000 2.312 106 A HA 0.775 5.096 4.320 0.000 0.000 0.328 106 A C -1.297 176.459 177.584 0.288 0.000 1.158 106 A CA -0.803 51.332 52.037 0.164 0.000 0.821 106 A CB 1.346 20.435 19.000 0.149 0.000 1.170 106 A HN 0.792 nan 8.150 nan 0.000 0.490 107 V N 1.905 121.930 119.914 0.184 0.000 2.483 107 V HA 0.441 4.561 4.120 0.000 0.000 0.297 107 V C -1.296 174.953 176.094 0.258 0.000 1.027 107 V CA -0.232 62.206 62.300 0.231 0.000 0.855 107 V CB 1.369 33.294 31.823 0.170 0.000 0.995 107 V HN 0.923 nan 8.190 nan 0.000 0.424 108 W N 5.795 127.139 121.300 0.074 0.000 2.600 108 W HA 0.522 5.182 4.660 0.000 0.000 0.325 108 W C -0.209 176.341 176.519 0.051 0.000 1.034 108 W CA -1.239 56.135 57.345 0.047 0.000 1.226 108 W CB 1.435 30.922 29.460 0.046 0.000 1.379 108 W HN 0.459 nan 8.180 nan 0.000 0.466 109 K N 6.815 126.950 120.400 -0.441 0.000 2.363 109 K HA 0.211 4.531 4.320 0.000 0.000 0.289 109 K C 0.128 175.989 176.600 -1.232 0.000 1.063 109 K CA -0.293 55.649 56.287 -0.575 0.000 0.967 109 K CB 0.178 32.477 32.500 -0.334 0.000 0.987 109 K HN 0.570 nan 8.250 nan 0.000 0.473 110 I N 3.411 123.356 120.570 -1.042 0.000 2.741 110 I HA -0.077 4.093 4.170 0.000 0.000 0.288 110 I C 0.706 176.416 176.117 -0.678 0.000 1.192 110 I CA 0.923 61.474 61.300 -1.249 0.000 1.426 110 I CB 0.537 38.245 38.000 -0.486 0.000 1.367 110 I HN 0.618 nan 8.210 nan 0.000 0.563 111 T N 4.733 118.941 114.554 -0.576 0.000 2.827 111 T HA 0.308 4.658 4.350 0.000 0.000 0.328 111 T C -0.180 174.528 174.700 0.013 0.000 1.598 111 T CA -0.615 61.342 62.100 -0.238 0.000 1.043 111 T CB 0.762 69.475 68.868 -0.260 0.000 1.447 111 T HN 0.437 nan 8.240 nan 0.000 0.491 112 Y N 1.145 121.432 120.300 -0.022 0.000 2.485 112 Y HA 0.570 5.120 4.550 0.000 0.000 0.260 112 Y C 1.314 177.175 175.900 -0.064 0.000 1.173 112 Y CA -0.330 57.757 58.100 -0.022 0.000 1.252 112 Y CB -0.133 38.281 38.460 -0.078 0.000 1.123 112 Y HN 0.438 nan 8.280 nan 0.000 0.524 113 K N 0.290 120.584 120.400 -0.177 0.000 2.374 113 K HA 0.049 4.369 4.320 0.000 0.000 0.196 113 K C 0.193 176.733 176.600 -0.101 0.000 1.023 113 K CA 0.251 56.424 56.287 -0.191 0.000 1.103 113 K CB 0.271 32.571 32.500 -0.333 0.000 0.848 113 K HN 0.231 nan 8.250 nan 0.000 0.528 114 D N 1.004 121.407 120.400 0.006 0.000 2.289 114 D HA -0.062 4.578 4.640 0.000 0.000 0.207 114 D C 1.072 177.374 176.300 0.003 0.000 0.966 114 D CA 0.938 54.958 54.000 0.033 0.000 0.868 114 D CB 0.279 41.163 40.800 0.139 0.000 0.943 114 D HN 0.260 nan 8.370 nan 0.000 0.514 115 T N -2.355 112.197 114.554 -0.004 0.000 2.919 115 T HA 0.445 4.795 4.350 0.000 0.000 0.282 115 T C 1.315 176.009 174.700 -0.009 0.000 1.020 115 T CA -0.450 61.644 62.100 -0.010 0.000 0.994 115 T CB 1.869 70.719 68.868 -0.031 0.000 1.180 115 T HN -0.125 nan 8.240 nan 0.000 0.566 116 V N -1.761 118.177 119.914 0.040 0.000 3.212 116 V HA 0.158 4.278 4.120 0.000 0.000 0.244 116 V C 2.255 178.434 176.094 0.142 0.000 1.151 116 V CA 0.358 62.719 62.300 0.103 0.000 1.119 116 V CB -1.089 30.890 31.823 0.260 0.000 0.838 116 V HN 0.819 nan 8.190 nan 0.000 0.470 117 Q N 0.385 120.241 119.800 0.093 0.000 2.016 117 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 117 Q C 2.244 178.288 176.000 0.073 0.000 0.978 117 Q CA 2.112 57.967 55.803 0.087 0.000 0.833 117 Q CB -0.312 28.451 28.738 0.042 0.000 0.895 117 Q HN 0.593 nan 8.270 nan 0.000 0.427 118 L N 1.123 122.366 121.223 0.032 0.000 2.046 118 L HA -0.173 4.167 4.340 0.000 0.000 0.208 118 L C 2.374 179.251 176.870 0.011 0.000 1.077 118 L CA 1.728 56.575 54.840 0.011 0.000 0.747 118 L CB -0.498 41.539 42.059 -0.037 0.000 0.896 118 L HN 0.076 nan 8.230 nan 0.000 0.432 119 R N -0.449 120.069 120.500 0.030 0.000 2.113 119 R HA -0.257 4.083 4.340 0.000 0.000 0.244 119 R C 2.593 178.981 176.300 0.146 0.000 1.142 119 R CA 2.149 58.276 56.100 0.045 0.000 0.953 119 R CB -0.380 29.894 30.300 -0.044 0.000 0.860 119 R HN 0.393 nan 8.270 nan 0.000 0.438 120 R N 0.512 121.174 120.500 0.269 0.000 2.081 120 R HA -0.136 4.204 4.340 0.000 0.000 0.235 120 R C 2.108 178.621 176.300 0.355 0.000 1.131 120 R CA 1.881 58.189 56.100 0.346 0.000 0.960 120 R CB 0.009 30.497 30.300 0.314 0.000 0.856 120 R HN 0.227 nan 8.270 nan 0.000 0.436 121 K N 0.231 120.858 120.400 0.379 0.000 2.026 121 K HA -0.121 4.199 4.320 0.000 0.000 0.208 121 K C 2.140 179.228 176.600 0.814 0.000 1.048 121 K CA 1.434 58.071 56.287 0.583 0.000 0.929 121 K CB -0.182 32.436 32.500 0.196 0.000 0.713 121 K HN 0.174 nan 8.250 nan 0.000 0.439 122 L N 1.149 122.702 121.223 0.550 0.000 2.079 122 L HA -0.194 4.146 4.340 0.000 0.000 0.210 122 L C 1.821 178.989 176.870 0.496 0.000 1.081 122 L CA 1.281 56.354 54.840 0.388 0.000 0.752 122 L CB -0.282 41.509 42.059 -0.446 0.000 0.896 122 L HN 0.229 nan 8.230 nan 0.000 0.433 123 E N -0.687 119.735 120.200 0.370 0.000 2.511 123 E HA -0.110 4.240 4.350 0.000 0.000 0.196 123 E C 1.634 178.427 176.600 0.322 0.000 1.066 123 E CA 0.136 56.819 56.400 0.470 0.000 0.871 123 E CB 0.025 29.990 29.700 0.442 0.000 0.863 123 E HN 0.400 nan 8.360 nan 0.000 0.520 124 F N -0.104 119.907 119.950 0.102 0.000 2.546 124 F HA -0.049 4.478 4.527 0.000 0.000 0.298 124 F C 0.399 175.763 175.800 -0.727 0.000 1.120 124 F CA 0.760 58.532 58.000 -0.381 0.000 1.456 124 F CB 0.210 38.772 39.000 -0.729 0.000 1.088 124 F HN -0.098 nan 8.300 nan 0.000 0.572 125 F N -2.000 118.277 119.950 0.545 0.000 2.577 125 F HA 0.298 4.825 4.527 0.000 0.000 0.318 125 F C 1.209 177.247 175.800 0.397 0.000 1.065 125 F CA -1.043 57.207 58.000 0.417 0.000 0.929 125 F CB 0.875 40.118 39.000 0.405 0.000 1.237 125 F HN -0.461 nan 8.300 nan 0.000 0.468 126 T N -0.449 114.298 114.554 0.322 0.000 2.851 126 T HA -0.015 4.335 4.350 0.000 0.000 0.262 126 T C -0.520 173.970 174.700 -0.350 0.000 1.043 126 T CA 1.386 63.483 62.100 -0.005 0.000 1.140 126 T CB -0.202 68.416 68.868 -0.416 0.000 0.872 126 T HN 0.321 nan 8.240 nan 0.000 0.446 127 Y N 0.656 121.030 120.300 0.124 0.000 2.545 127 Y HA 0.609 5.159 4.550 0.000 0.000 0.348 127 Y C 0.016 175.998 175.900 0.136 0.000 1.002 127 Y CA -1.621 56.485 58.100 0.011 0.000 1.039 127 Y CB 1.904 40.416 38.460 0.087 0.000 1.271 127 Y HN 0.028 nan 8.280 nan 0.000 0.467 128 S N 1.411 117.321 115.700 0.350 0.000 2.579 128 S HA 0.825 5.295 4.470 0.000 0.000 0.272 128 S C -1.374 173.448 174.600 0.369 0.000 1.141 128 S CA -1.242 57.249 58.200 0.485 0.000 0.843 128 S CB 2.576 66.124 63.200 0.580 0.000 1.122 128 S HN 0.696 nan 8.310 nan 0.000 0.468 129 R N 0.596 121.251 120.500 0.259 0.000 2.621 129 R HA 0.812 5.152 4.340 0.000 0.000 0.292 129 R C -1.580 174.788 176.300 0.114 0.000 0.969 129 R CA -0.642 55.358 56.100 -0.168 0.000 0.887 129 R CB 1.605 31.730 30.300 -0.291 0.000 1.180 129 R HN 0.770 nan 8.270 nan 0.000 0.450 130 F N -1.466 118.589 119.950 0.174 0.000 2.744 130 F HA 0.401 4.928 4.527 0.000 0.000 0.311 130 F C -1.444 174.510 175.800 0.255 0.000 1.144 130 F CA -1.439 56.667 58.000 0.176 0.000 0.938 130 F CB 0.968 40.027 39.000 0.098 0.000 1.292 130 F HN 0.185 nan 8.300 nan 0.000 0.444 131 D N 2.489 123.158 120.400 0.447 0.000 2.255 131 D HA 0.299 4.939 4.640 0.000 0.000 0.249 131 D C -0.697 175.822 176.300 0.365 0.000 1.078 131 D CA 0.020 54.223 54.000 0.340 0.000 0.896 131 D CB 1.930 42.917 40.800 0.311 0.000 1.194 131 D HN 0.691 nan 8.370 nan 0.000 0.429 132 M N 1.850 121.622 119.600 0.287 0.000 2.149 132 M HA 0.161 4.641 4.480 0.000 0.000 0.342 132 M C -0.480 175.866 176.300 0.077 0.000 1.068 132 M CA -0.511 54.921 55.300 0.220 0.000 0.991 132 M CB 1.230 33.966 32.600 0.225 0.000 1.596 132 M HN 0.259 nan 8.290 nan 0.000 0.439 133 E N 5.995 126.203 120.200 0.013 0.000 2.109 133 E HA 0.403 4.753 4.350 0.000 0.000 0.278 133 E C -1.741 174.822 176.600 -0.061 0.000 0.954 133 E CA -0.446 55.944 56.400 -0.017 0.000 0.779 133 E CB 1.029 30.705 29.700 -0.041 0.000 1.093 133 E HN 0.729 nan 8.360 nan 0.000 0.401 134 L N 4.179 125.357 121.223 -0.075 0.000 2.287 134 L HA 0.383 4.723 4.340 0.000 0.000 0.287 134 L C -0.274 176.371 176.870 -0.374 0.000 1.022 134 L CA -0.559 54.128 54.840 -0.254 0.000 0.814 134 L CB 1.852 43.756 42.059 -0.257 0.000 1.217 134 L HN 0.509 nan 8.230 nan 0.000 0.420 135 T N 2.643 116.936 114.554 -0.435 0.000 2.823 135 T HA 0.574 4.924 4.350 0.000 0.000 0.279 135 T C -0.631 173.782 174.700 -0.479 0.000 0.998 135 T CA -0.307 61.605 62.100 -0.314 0.000 0.994 135 T CB 0.944 69.725 68.868 -0.144 0.000 0.960 135 T HN 0.088 nan 8.240 nan 0.000 0.448 136 F N 1.813 121.735 119.950 -0.045 0.000 2.375 136 F HA 0.495 5.023 4.527 0.000 0.000 0.361 136 F C 0.002 175.670 175.800 -0.220 0.000 1.117 136 F CA -1.081 56.846 58.000 -0.122 0.000 1.037 136 F CB 1.072 39.941 39.000 -0.218 0.000 1.192 136 F HN 0.179 nan 8.300 nan 0.000 0.452 137 V N 4.732 124.663 119.914 0.028 0.000 2.407 137 V HA 0.474 4.594 4.120 0.000 0.000 0.278 137 V C -0.260 175.748 176.094 -0.143 0.000 1.037 137 V CA -0.718 61.536 62.300 -0.077 0.000 0.900 137 V CB 1.553 33.386 31.823 0.017 0.000 0.983 137 V HN 0.476 nan 8.190 nan 0.000 0.459 138 V N 4.549 124.308 119.914 -0.258 0.000 2.409 138 V HA 0.642 4.762 4.120 0.000 0.000 0.291 138 V C 0.134 176.196 176.094 -0.053 0.000 1.020 138 V CA -0.426 61.727 62.300 -0.245 0.000 0.848 138 V CB 1.926 33.457 31.823 -0.487 0.000 0.990 138 V HN 1.006 nan 8.190 nan 0.000 0.430 139 T N 1.721 116.306 114.554 0.051 0.000 2.876 139 T HA 0.928 5.278 4.350 0.000 0.000 0.289 139 T C -0.427 174.410 174.700 0.228 0.000 1.014 139 T CA -0.553 61.664 62.100 0.195 0.000 0.986 139 T CB 2.227 71.145 68.868 0.083 0.000 1.021 139 T HN 1.070 nan 8.240 nan 0.000 0.458 140 A N 2.615 125.586 122.820 0.252 0.000 2.469 140 A HA 0.935 5.255 4.320 0.000 0.000 0.299 140 A C -0.749 176.774 177.584 -0.102 0.000 1.098 140 A CA -1.008 51.017 52.037 -0.020 0.000 0.737 140 A CB 1.455 20.288 19.000 -0.278 0.000 1.312 140 A HN 1.164 nan 8.150 nan 0.000 0.414 141 N N -0.527 118.066 118.700 -0.178 0.000 2.825 141 N HA 0.532 5.272 4.740 0.000 0.000 0.253 141 N C -1.607 173.741 175.510 -0.269 0.000 1.426 141 N CA -0.491 52.439 53.050 -0.201 0.000 0.851 141 N CB 0.842 39.310 38.487 -0.033 0.000 1.470 141 N HN 0.284 nan 8.380 nan 0.000 0.517 142 F N 0.028 119.970 119.950 -0.013 0.000 2.371 142 F HA 0.369 4.896 4.527 0.000 0.000 0.329 142 F C 1.938 177.728 175.800 -0.017 0.000 1.107 142 F CA -0.006 57.980 58.000 -0.023 0.000 1.137 142 F CB 1.434 40.420 39.000 -0.023 0.000 1.214 142 F HN 0.696 nan 8.300 nan 0.000 0.536 143 T N -2.825 111.850 114.554 0.202 0.000 3.058 143 T HA 0.106 4.456 4.350 0.000 0.000 0.247 143 T C 0.237 174.977 174.700 0.067 0.000 0.987 143 T CA -0.331 61.827 62.100 0.098 0.000 1.062 143 T CB -0.258 68.645 68.868 0.058 0.000 1.048 143 T HN 0.541 nan 8.240 nan 0.000 0.468 144 E N 2.450 122.684 120.200 0.057 0.000 2.301 144 E HA 0.295 4.645 4.350 0.000 0.000 0.275 144 E C -0.959 175.632 176.600 -0.015 0.000 1.030 144 E CA -0.601 55.807 56.400 0.014 0.000 0.852 144 E CB 0.698 30.399 29.700 0.002 0.000 1.060 144 E HN 0.055 nan 8.360 nan 0.000 0.401 145 T N 3.086 117.626 114.554 -0.025 0.000 4.475 145 T HA 0.047 4.397 4.350 0.000 0.000 0.254 145 T C 0.035 174.692 174.700 -0.072 0.000 1.160 145 T CA -0.284 61.789 62.100 -0.045 0.000 1.091 145 T CB -0.768 68.083 68.868 -0.028 0.000 1.377 145 T HN 0.344 nan 8.240 nan 0.000 1.057 146 N N 1.489 120.120 118.700 -0.115 0.000 2.717 146 N HA 0.321 5.061 4.740 0.000 0.000 0.314 146 N C 0.497 175.882 175.510 -0.208 0.000 1.324 146 N CA -0.780 52.179 53.050 -0.151 0.000 0.902 146 N CB 1.111 39.499 38.487 -0.165 0.000 1.126 146 N HN 0.285 nan 8.380 nan 0.000 0.579 147 N N -1.483 117.065 118.700 -0.254 0.000 2.039 147 N HA 0.126 4.866 4.740 0.000 0.000 0.228 147 N C -0.230 175.007 175.510 -0.455 0.000 1.369 147 N CA -0.223 52.654 53.050 -0.288 0.000 0.806 147 N CB 1.023 39.409 38.487 -0.169 0.000 1.190 147 N HN 0.467 nan 8.380 nan 0.000 0.506 148 G N 0.170 108.685 108.800 -0.474 0.000 2.539 148 G HA2 0.259 4.219 3.960 0.000 0.000 0.258 148 G HA3 0.259 4.219 3.960 0.000 0.000 0.258 148 G C -0.267 174.205 174.900 -0.713 0.000 1.202 148 G CA -0.058 44.700 45.100 -0.570 0.000 0.851 148 G HN 0.268 nan 8.290 nan 0.000 0.556 149 H N -0.455 118.583 119.070 -0.054 0.000 2.693 149 H HA 0.732 5.288 4.556 0.000 0.000 0.348 149 H C -0.226 175.197 175.328 0.158 0.000 1.222 149 H CA -0.497 55.587 56.048 0.061 0.000 1.270 149 H CB 1.835 31.632 29.762 0.057 0.000 1.798 149 H HN 0.684 nan 8.280 nan 0.000 0.592 150 A N 1.378 124.402 122.820 0.340 0.000 2.398 150 A HA 0.475 4.795 4.320 0.000 0.000 0.301 150 A C -0.423 177.217 177.584 0.093 0.000 1.041 150 A CA -0.716 51.421 52.037 0.166 0.000 0.711 150 A CB 0.994 20.053 19.000 0.098 0.000 1.240 150 A HN 0.525 nan 8.150 nan 0.000 0.420 151 L N 1.075 122.322 121.223 0.040 0.000 2.472 151 L HA 0.174 4.514 4.340 0.000 0.000 0.260 151 L C 0.880 177.732 176.870 -0.030 0.000 1.209 151 L CA -0.643 54.205 54.840 0.014 0.000 0.817 151 L CB 0.309 42.372 42.059 0.007 0.000 1.106 151 L HN 0.851 nan 8.230 nan 0.000 0.479 152 N N 1.125 119.819 118.700 -0.011 0.000 2.411 152 N HA -0.033 4.708 4.740 0.000 0.000 0.261 152 N C -0.771 174.711 175.510 -0.046 0.000 1.248 152 N CA 0.308 53.354 53.050 -0.007 0.000 0.885 152 N CB 0.400 38.921 38.487 0.057 0.000 1.062 152 N HN 0.411 nan 8.380 nan 0.000 0.471 153 Q N 1.142 120.882 119.800 -0.100 0.000 2.293 153 Q HA 0.348 4.688 4.340 0.000 0.000 0.251 153 Q C -0.668 175.257 176.000 -0.125 0.000 0.930 153 Q CA -0.536 55.143 55.803 -0.207 0.000 0.893 153 Q CB 1.326 29.795 28.738 -0.449 0.000 1.215 153 Q HN 0.309 nan 8.270 nan 0.000 0.425 154 V N 3.109 122.909 119.914 -0.189 0.000 2.435 154 V HA 0.327 4.447 4.120 0.000 0.000 0.290 154 V C -1.008 174.994 176.094 -0.154 0.000 1.030 154 V CA -0.720 61.562 62.300 -0.030 0.000 0.881 154 V CB 0.582 32.441 31.823 0.060 0.000 0.983 154 V HN 0.591 nan 8.190 nan 0.000 0.445 155 Y N 2.374 122.763 120.300 0.149 0.000 2.387 155 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 155 Y C 0.271 176.173 175.900 0.003 0.000 1.067 155 Y CA -0.658 57.501 58.100 0.099 0.000 1.114 155 Y CB 1.477 40.035 38.460 0.163 0.000 1.208 155 Y HN 0.560 nan 8.280 nan 0.000 0.458 156 Q N 3.394 123.202 119.800 0.013 0.000 2.348 156 Q HA 0.544 4.884 4.340 0.000 0.000 0.265 156 Q C -1.589 174.374 176.000 -0.063 0.000 0.998 156 Q CA -0.437 55.197 55.803 -0.280 0.000 0.831 156 Q CB 0.798 29.303 28.738 -0.388 0.000 1.251 156 Q HN 0.756 nan 8.270 nan 0.000 0.456 157 I N 5.159 125.639 120.570 -0.150 0.000 2.307 157 I HA 0.280 4.450 4.170 0.000 0.000 0.287 157 I C -0.204 175.886 176.117 -0.046 0.000 1.054 157 I CA -0.309 60.939 61.300 -0.086 0.000 1.218 157 I CB 1.017 38.815 38.000 -0.337 0.000 1.398 157 I HN 0.581 nan 8.210 nan 0.000 0.475 158 M N 6.889 126.538 119.600 0.081 0.000 2.180 158 M HA 0.339 4.819 4.480 0.000 0.000 0.350 158 M C -1.243 175.120 176.300 0.106 0.000 1.125 158 M CA -0.653 54.672 55.300 0.042 0.000 1.031 158 M CB 1.282 33.853 32.600 -0.048 0.000 1.623 158 M HN 0.460 nan 8.290 nan 0.000 0.451 159 Y N 5.585 125.874 120.300 -0.018 0.000 2.404 159 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 159 Y C -1.363 174.515 175.900 -0.037 0.000 0.995 159 Y CA -0.862 57.241 58.100 0.005 0.000 1.201 159 Y CB 0.668 39.148 38.460 0.033 0.000 1.151 159 Y HN 0.436 nan 8.280 nan 0.000 0.517 160 V N 10.237 130.020 119.914 -0.220 0.000 2.275 160 V HA 0.308 4.428 4.120 0.000 0.000 0.272 160 V C -2.177 173.618 176.094 -0.497 0.000 1.028 160 V CA -1.921 60.161 62.300 -0.363 0.000 0.810 160 V CB 0.663 32.355 31.823 -0.219 0.000 1.043 160 V HN 0.677 nan 8.190 nan 0.000 0.453 161 P HA 0.232 nan 4.420 nan 0.000 0.272 161 P C -2.651 174.508 177.300 -0.236 0.000 1.223 161 P CA -1.942 60.839 63.100 -0.531 0.000 0.784 161 P CB -0.251 31.145 31.700 -0.508 0.000 0.923 162 P HA -0.006 nan 4.420 nan 0.000 0.255 162 P C 0.991 178.229 177.300 -0.104 0.000 1.173 162 P CA 1.379 64.413 63.100 -0.109 0.000 0.780 162 P CB -0.573 31.067 31.700 -0.099 0.000 0.758 163 G N 2.233 110.975 108.800 -0.098 0.000 2.481 163 G HA2 -0.070 3.890 3.960 0.000 0.000 0.200 163 G HA3 -0.070 3.890 3.960 0.000 0.000 0.200 163 G C 0.313 175.163 174.900 -0.084 0.000 1.012 163 G CA -0.028 45.024 45.100 -0.081 0.000 0.676 163 G HN 0.810 nan 8.290 nan 0.000 0.488 164 A N 1.767 124.518 122.820 -0.115 0.000 2.386 164 A HA 0.653 4.973 4.320 0.000 0.000 0.248 164 A C -1.811 175.702 177.584 -0.118 0.000 1.082 164 A CA -0.521 51.444 52.037 -0.120 0.000 0.789 164 A CB -0.128 18.770 19.000 -0.171 0.000 1.025 164 A HN 0.231 nan 8.150 nan 0.000 0.490 165 P HA 0.197 nan 4.420 nan 0.000 0.265 165 P C -0.494 176.687 177.300 -0.198 0.000 1.222 165 P CA 0.030 63.066 63.100 -0.108 0.000 0.767 165 P CB 0.229 31.898 31.700 -0.052 0.000 0.801 166 V N 7.115 126.939 119.914 -0.150 0.000 2.572 166 V HA 0.118 4.239 4.120 0.000 0.000 0.291 166 V C -1.693 174.277 176.094 -0.207 0.000 1.039 166 V CA -1.376 60.826 62.300 -0.164 0.000 1.055 166 V CB 0.084 31.871 31.823 -0.060 0.000 0.969 166 V HN 0.527 nan 8.190 nan 0.000 0.482 167 P HA 0.120 nan 4.420 nan 0.000 0.264 167 P C 0.241 177.531 177.300 -0.016 0.000 1.193 167 P CA 0.202 63.048 63.100 -0.424 0.000 0.763 167 P CB 0.670 31.846 31.700 -0.874 0.000 0.810 168 E N 1.282 121.487 120.200 0.009 0.000 2.364 168 E HA 0.038 4.388 4.350 0.000 0.000 0.196 168 E C 0.179 176.994 176.600 0.359 0.000 0.990 168 E CA 0.553 57.096 56.400 0.238 0.000 0.886 168 E CB 0.307 30.090 29.700 0.138 0.000 0.866 168 E HN 0.341 nan 8.360 nan 0.000 0.493 169 K N 0.051 120.525 120.400 0.124 0.000 2.469 169 K HA 0.077 4.397 4.320 0.000 0.000 0.254 169 K C 0.268 176.819 176.600 -0.081 0.000 0.939 169 K CA -0.663 55.737 56.287 0.188 0.000 0.812 169 K CB 0.886 33.452 32.500 0.109 0.000 1.301 169 K HN 0.079 nan 8.250 nan 0.000 0.433 170 W N 2.953 124.214 121.300 -0.065 0.000 2.341 170 W HA -0.164 4.496 4.660 0.000 0.000 0.283 170 W C -0.034 176.201 176.519 -0.472 0.000 1.215 170 W CA 1.889 59.050 57.345 -0.306 0.000 1.211 170 W CB -0.153 29.241 29.460 -0.110 0.000 1.131 170 W HN 0.587 nan 8.180 nan 0.000 0.552 171 D N 0.410 120.143 120.400 -1.111 0.000 2.571 171 D HA 0.007 4.647 4.640 0.000 0.000 0.239 171 D C 0.009 176.084 176.300 -0.375 0.000 1.267 171 D CA -0.251 53.077 54.000 -1.120 0.000 0.823 171 D CB -0.784 38.993 40.800 -1.705 0.000 1.056 171 D HN 0.080 nan 8.370 nan 0.000 0.494 172 D N -0.051 120.302 120.400 -0.079 0.000 2.414 172 D HA -0.043 4.597 4.640 0.000 0.000 0.251 172 D C 1.631 177.921 176.300 -0.016 0.000 1.252 172 D CA -0.644 53.341 54.000 -0.025 0.000 0.999 172 D CB 0.061 40.827 40.800 -0.056 0.000 1.093 172 D HN 0.127 nan 8.370 nan 0.000 0.515 173 Y N -2.012 118.277 120.300 -0.018 0.000 2.384 173 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 173 Y C 2.161 178.035 175.900 -0.044 0.000 1.152 173 Y CA 1.592 59.680 58.100 -0.021 0.000 1.258 173 Y CB -1.733 36.706 38.460 -0.035 0.000 0.979 173 Y HN 0.398 nan 8.280 nan 0.000 0.549 174 T N -3.551 110.417 114.554 -0.977 0.000 2.881 174 T HA -0.255 4.096 4.350 0.000 0.000 0.270 174 T C 1.199 175.620 174.700 -0.464 0.000 1.068 174 T CA 1.196 62.825 62.100 -0.786 0.000 1.131 174 T CB -1.101 67.202 68.868 -0.941 0.000 0.871 174 T HN 0.611 nan 8.240 nan 0.000 0.479 175 W N 2.145 123.296 121.300 -0.248 0.000 2.848 175 W HA 0.176 4.836 4.660 0.000 0.000 0.241 175 W C 2.495 178.999 176.519 -0.025 0.000 1.289 175 W CA -0.162 57.103 57.345 -0.133 0.000 1.396 175 W CB -0.466 28.906 29.460 -0.148 0.000 1.138 175 W HN 0.359 nan 8.180 nan 0.000 0.677 176 Q N -0.022 119.857 119.800 0.131 0.000 2.234 176 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 176 Q C 1.355 177.426 176.000 0.118 0.000 0.980 176 Q CA 1.991 57.867 55.803 0.122 0.000 0.869 176 Q CB -0.740 28.053 28.738 0.093 0.000 0.912 176 Q HN 0.321 nan 8.270 nan 0.000 0.436 177 T N -1.589 113.006 114.554 0.067 0.000 3.760 177 T HA -0.233 4.117 4.350 0.000 0.000 0.366 177 T C 0.969 175.704 174.700 0.058 0.000 0.761 177 T CA 0.465 62.596 62.100 0.051 0.000 1.887 177 T CB -2.355 66.572 68.868 0.098 0.000 1.811 177 T HN 0.518 nan 8.240 nan 0.000 0.749 178 S N -0.298 115.429 115.700 0.044 0.000 2.400 178 S HA -0.115 4.355 4.470 0.000 0.000 0.232 178 S C 1.847 176.466 174.600 0.032 0.000 1.025 178 S CA 1.093 59.318 58.200 0.042 0.000 0.993 178 S CB -0.174 63.046 63.200 0.033 0.000 0.808 178 S HN 0.788 nan 8.310 nan 0.000 0.478 179 S N 0.835 116.544 115.700 0.016 0.000 2.670 179 S HA 0.279 4.749 4.470 0.000 0.000 0.241 179 S C 0.105 174.705 174.600 0.000 0.000 1.077 179 S CA -0.604 57.600 58.200 0.008 0.000 0.899 179 S CB -0.192 63.004 63.200 -0.007 0.000 0.835 179 S HN 0.403 nan 8.310 nan 0.000 0.481 180 N N 3.503 122.188 118.700 -0.025 0.000 2.479 180 N HA 0.249 4.989 4.740 0.000 0.000 0.257 180 N C -2.880 172.652 175.510 0.035 0.000 1.232 180 N CA -0.967 52.059 53.050 -0.039 0.000 0.920 180 N CB -0.150 38.278 38.487 -0.098 0.000 1.105 180 N HN 0.169 nan 8.380 nan 0.000 0.444 181 P HA 0.251 nan 4.420 nan 0.000 0.281 181 P C -0.786 176.578 177.300 0.107 0.000 1.252 181 P CA -0.200 62.977 63.100 0.127 0.000 0.778 181 P CB 0.873 32.681 31.700 0.180 0.000 0.895 182 S N 2.193 117.945 115.700 0.087 0.000 2.542 182 S HA 0.599 5.069 4.470 0.000 0.000 0.293 182 S C -0.188 174.400 174.600 -0.021 0.000 1.089 182 S CA -0.608 57.591 58.200 -0.002 0.000 0.961 182 S CB 0.887 64.040 63.200 -0.079 0.000 1.062 182 S HN 0.263 nan 8.310 nan 0.000 0.483 183 I N 2.495 122.983 120.570 -0.138 0.000 2.339 183 I HA 0.366 4.536 4.170 0.000 0.000 0.290 183 I C -1.232 174.770 176.117 -0.191 0.000 0.994 183 I CA -0.404 60.851 61.300 -0.076 0.000 1.191 183 I CB 0.849 38.779 38.000 -0.117 0.000 1.343 183 I HN 0.488 nan 8.210 nan 0.000 0.458 184 F N 6.549 126.559 119.950 0.099 0.000 2.375 184 F HA 0.250 4.777 4.527 0.000 0.000 0.362 184 F C -0.061 175.826 175.800 0.146 0.000 1.129 184 F CA -0.425 57.645 58.000 0.115 0.000 1.154 184 F CB 0.378 39.423 39.000 0.075 0.000 1.205 184 F HN 0.356 nan 8.300 nan 0.000 0.513 185 Y N 2.879 123.289 120.300 0.183 0.000 2.320 185 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 185 Y C -0.003 176.055 175.900 0.264 0.000 1.055 185 Y CA -0.737 57.466 58.100 0.171 0.000 1.143 185 Y CB 1.023 39.529 38.460 0.077 0.000 1.193 185 Y HN 0.426 nan 8.280 nan 0.000 0.477 186 T N 7.328 121.489 114.554 -0.656 0.000 2.767 186 T HA 0.106 4.456 4.350 0.000 0.000 0.288 186 T C -0.987 173.301 174.700 -0.686 0.000 0.963 186 T CA -0.171 61.671 62.100 -0.429 0.000 1.019 186 T CB -0.152 68.584 68.868 -0.220 0.000 0.923 186 T HN 0.567 nan 8.240 nan 0.000 0.468 187 Y N 2.369 122.546 120.300 -0.204 0.000 2.811 187 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 187 Y C 1.482 177.373 175.900 -0.015 0.000 1.247 187 Y CA 1.633 59.762 58.100 0.047 0.000 1.526 187 Y CB 0.080 38.680 38.460 0.232 0.000 1.284 187 Y HN 0.963 nan 8.280 nan 0.000 0.586 188 G N 2.732 111.207 108.800 -0.543 0.000 2.179 188 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 188 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 188 G C 0.288 175.111 174.900 -0.129 0.000 0.977 188 G CA 0.536 45.447 45.100 -0.314 0.000 0.641 188 G HN 1.080 nan 8.290 nan 0.000 0.533 189 T N -1.437 113.041 114.554 -0.126 0.000 2.862 189 T HA 0.772 5.122 4.350 0.000 0.000 0.276 189 T C 0.936 175.690 174.700 0.089 0.000 0.974 189 T CA 0.456 62.526 62.100 -0.049 0.000 0.966 189 T CB 1.594 70.390 68.868 -0.119 0.000 1.072 189 T HN 1.808 nan 8.240 nan 0.000 0.538 190 A N 2.150 125.021 122.820 0.086 0.000 2.561 190 A HA 0.413 4.734 4.320 0.000 0.000 0.234 190 A C -1.982 175.726 177.584 0.206 0.000 1.055 190 A CA -1.000 51.097 52.037 0.101 0.000 0.756 190 A CB -1.224 17.816 19.000 0.068 0.000 0.986 190 A HN 0.757 nan 8.150 nan 0.000 0.505 191 P HA 0.163 nan 4.420 nan 0.000 0.261 191 P C 0.098 177.450 177.300 0.085 0.000 1.173 191 P CA 0.727 63.831 63.100 0.007 0.000 0.760 191 P CB 0.202 31.854 31.700 -0.079 0.000 0.783 192 A N 4.255 127.121 122.820 0.077 0.000 2.483 192 A HA 0.328 4.648 4.320 0.000 0.000 0.238 192 A C 0.492 178.253 177.584 0.295 0.000 1.070 192 A CA 0.224 52.396 52.037 0.225 0.000 0.770 192 A CB -0.125 18.984 19.000 0.182 0.000 1.008 192 A HN 0.657 nan 8.150 nan 0.000 0.497 193 R N 0.850 121.501 120.500 0.251 0.000 2.535 193 R HA 0.560 4.900 4.340 0.000 0.000 0.274 193 R C -1.641 174.773 176.300 0.190 0.000 1.090 193 R CA -0.515 55.708 56.100 0.204 0.000 0.930 193 R CB 1.121 31.477 30.300 0.093 0.000 1.223 193 R HN 0.941 nan 8.270 nan 0.000 0.441 194 I N -0.724 119.967 120.570 0.201 0.000 3.074 194 I HA 0.638 4.808 4.170 0.000 0.000 0.310 194 I C -0.866 175.312 176.117 0.102 0.000 1.153 194 I CA -0.593 60.798 61.300 0.152 0.000 0.993 194 I CB 2.602 40.706 38.000 0.174 0.000 1.237 194 I HN 0.335 nan 8.210 nan 0.000 0.443 195 S N 1.566 117.320 115.700 0.089 0.000 2.578 195 S HA 0.857 5.327 4.470 0.000 0.000 0.301 195 S C -0.831 173.814 174.600 0.076 0.000 1.091 195 S CA -0.664 57.581 58.200 0.076 0.000 1.032 195 S CB 2.057 65.307 63.200 0.083 0.000 1.064 195 S HN 0.542 nan 8.310 nan 0.000 0.508 196 V N 3.754 123.711 119.914 0.071 0.000 2.789 196 V HA 0.505 4.625 4.120 0.000 0.000 0.311 196 V C -2.231 173.916 176.094 0.088 0.000 1.073 196 V CA -2.014 60.321 62.300 0.059 0.000 0.921 196 V CB 2.313 34.139 31.823 0.004 0.000 1.009 196 V HN 0.656 nan 8.190 nan 0.000 0.426 197 P HA 0.087 nan 4.420 nan 0.000 0.275 197 P C -0.970 176.387 177.300 0.095 0.000 1.270 197 P CA -0.265 62.899 63.100 0.106 0.000 0.791 197 P CB 0.331 32.080 31.700 0.082 0.000 1.089 198 Y N 1.171 121.473 120.300 0.004 0.000 2.697 198 Y HA 0.185 4.735 4.550 0.000 0.000 0.349 198 Y C 0.866 176.725 175.900 -0.068 0.000 1.120 198 Y CA -0.182 57.857 58.100 -0.102 0.000 1.468 198 Y CB -0.357 37.994 38.460 -0.182 0.000 1.182 198 Y HN 0.082 nan 8.280 nan 0.000 0.525 199 V N 3.794 123.359 119.914 -0.582 0.000 3.376 199 V HA 0.480 4.600 4.120 0.000 0.000 0.313 199 V C 1.014 176.868 176.094 -0.400 0.000 1.393 199 V CA 0.091 62.172 62.300 -0.364 0.000 1.125 199 V CB -0.742 31.039 31.823 -0.071 0.000 1.037 199 V HN 0.896 nan 8.190 nan 0.000 0.440 200 G N 1.238 109.451 108.800 -0.978 0.000 2.554 200 G HA2 0.349 4.309 3.960 0.000 0.000 0.238 200 G HA3 0.349 4.309 3.960 0.000 0.000 0.238 200 G C 0.693 175.474 174.900 -0.197 0.000 1.259 200 G CA 0.108 44.965 45.100 -0.406 0.000 0.843 200 G HN 0.766 nan 8.290 nan 0.000 0.582 201 I N -1.156 119.389 120.570 -0.042 0.000 3.684 201 I HA 0.252 4.422 4.170 0.000 0.000 0.304 201 I C 0.670 176.778 176.117 -0.015 0.000 1.278 201 I CA -0.158 61.120 61.300 -0.037 0.000 1.272 201 I CB -0.010 37.961 38.000 -0.048 0.000 1.029 201 I HN 0.120 nan 8.210 nan 0.000 0.458 202 S N 1.000 116.711 115.700 0.018 0.000 2.739 202 S HA 0.331 4.801 4.470 0.000 0.000 0.306 202 S C 0.474 175.102 174.600 0.045 0.000 1.115 202 S CA -0.585 57.623 58.200 0.012 0.000 0.985 202 S CB 1.596 64.802 63.200 0.010 0.000 1.133 202 S HN 0.268 nan 8.310 nan 0.000 0.541 203 N N 0.664 119.323 118.700 -0.069 0.000 2.494 203 N HA 0.287 5.027 4.740 0.000 0.000 0.182 203 N C -0.040 175.277 175.510 -0.323 0.000 1.076 203 N CA 0.499 53.460 53.050 -0.149 0.000 0.908 203 N CB 0.139 38.489 38.487 -0.228 0.000 0.967 203 N HN 0.569 nan 8.380 nan 0.000 0.449 204 A N -0.702 121.967 122.820 -0.253 0.000 2.587 204 A HA 0.515 4.835 4.320 0.000 0.000 0.293 204 A C -1.582 176.037 177.584 0.059 0.000 1.087 204 A CA -0.709 51.158 52.037 -0.284 0.000 0.692 204 A CB 0.562 19.329 19.000 -0.389 0.000 1.291 204 A HN 0.029 nan 8.150 nan 0.000 0.407 205 Y N 1.099 121.572 120.300 0.288 0.000 2.544 205 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 205 Y C 1.022 177.135 175.900 0.355 0.000 1.136 205 Y CA 0.135 58.443 58.100 0.347 0.000 1.417 205 Y CB 0.727 39.413 38.460 0.377 0.000 1.229 205 Y HN 0.448 nan 8.280 nan 0.000 0.532 206 S N 3.838 119.854 115.700 0.527 0.000 2.399 206 S HA 0.106 4.576 4.470 0.000 0.000 0.301 206 S C 0.768 175.617 174.600 0.415 0.000 1.093 206 S CA -0.580 57.906 58.200 0.477 0.000 1.077 206 S CB -0.233 63.213 63.200 0.410 0.000 0.980 206 S HN 0.743 nan 8.310 nan 0.000 0.494 207 H N 1.841 121.074 119.070 0.271 0.000 2.491 207 H HA 0.055 4.612 4.556 0.000 0.000 0.290 207 H C -0.522 174.538 175.328 -0.446 0.000 1.050 207 H CA 0.622 56.698 56.048 0.047 0.000 1.309 207 H CB 0.188 30.038 29.762 0.147 0.000 1.392 207 H HN 0.421 nan 8.280 nan 0.000 0.554 208 F N -0.285 119.784 119.950 0.198 0.000 2.561 208 F HA 0.192 4.719 4.527 0.000 0.000 0.313 208 F C -0.926 174.954 175.800 0.133 0.000 1.126 208 F CA -1.208 56.857 58.000 0.109 0.000 0.918 208 F CB 1.514 40.538 39.000 0.040 0.000 1.199 208 F HN -0.093 nan 8.300 nan 0.000 0.444 209 Y N 3.057 123.396 120.300 0.065 0.000 2.646 209 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 209 Y C -0.314 175.512 175.900 -0.123 0.000 1.004 209 Y CA -1.529 56.570 58.100 -0.001 0.000 1.301 209 Y CB 0.558 38.987 38.460 -0.051 0.000 1.093 209 Y HN 0.565 nan 8.280 nan 0.000 0.530 210 D N 3.896 124.095 120.400 -0.335 0.000 2.597 210 D HA 0.431 5.071 4.640 0.000 0.000 0.228 210 D C 0.182 176.121 176.300 -0.602 0.000 1.120 210 D CA 1.071 54.839 54.000 -0.386 0.000 1.083 210 D CB -0.378 40.364 40.800 -0.097 0.000 1.116 210 D HN 0.847 nan 8.370 nan 0.000 0.487 211 G N 0.412 108.601 108.800 -1.018 0.000 2.428 211 G HA2 0.441 4.401 3.960 0.000 0.000 0.304 211 G HA3 0.441 4.401 3.960 0.000 0.000 0.304 211 G C -1.510 172.967 174.900 -0.705 0.000 1.303 211 G CA -0.846 43.779 45.100 -0.792 0.000 0.825 211 G HN 0.128 nan 8.290 nan 0.000 0.484 212 F N -0.125 119.834 119.950 0.015 0.000 2.579 212 F HA 0.550 5.077 4.527 0.000 0.000 0.324 212 F C 1.533 177.488 175.800 0.258 0.000 1.058 212 F CA -0.082 58.022 58.000 0.173 0.000 0.944 212 F CB 2.526 41.598 39.000 0.119 0.000 1.245 212 F HN 0.478 nan 8.300 nan 0.000 0.477 213 S N -0.625 115.291 115.700 0.360 0.000 2.558 213 S HA 0.234 4.704 4.470 0.000 0.000 0.217 213 S C 0.091 174.791 174.600 0.166 0.000 0.975 213 S CA 0.089 58.410 58.200 0.202 0.000 0.912 213 S CB -0.382 62.871 63.200 0.087 0.000 0.776 213 S HN 0.547 nan 8.310 nan 0.000 0.526 214 K N 1.004 121.521 120.400 0.195 0.000 2.422 214 K HA 0.572 4.892 4.320 0.000 0.000 0.251 214 K C -1.549 175.088 176.600 0.061 0.000 0.933 214 K CA -0.831 55.517 56.287 0.102 0.000 0.798 214 K CB 2.583 35.118 32.500 0.059 0.000 1.238 214 K HN -0.048 nan 8.250 nan 0.000 0.428 215 V N 3.609 123.541 119.914 0.030 0.000 2.432 215 V HA 0.192 4.312 4.120 0.000 0.000 0.271 215 V C -2.117 173.953 176.094 -0.040 0.000 1.046 215 V CA -1.779 60.514 62.300 -0.011 0.000 0.945 215 V CB 0.562 32.388 31.823 0.005 0.000 0.992 215 V HN 0.636 nan 8.190 nan 0.000 0.471 216 P HA 0.316 nan 4.420 nan 0.000 0.276 216 P C -0.639 176.631 177.300 -0.049 0.000 1.253 216 P CA -0.070 62.987 63.100 -0.072 0.000 0.766 216 P CB 0.554 32.191 31.700 -0.105 0.000 0.845 217 L N 3.673 124.876 121.223 -0.032 0.000 2.357 217 L HA 0.290 4.630 4.340 0.000 0.000 0.273 217 L C 1.759 178.615 176.870 -0.023 0.000 1.080 217 L CA -0.650 54.176 54.840 -0.024 0.000 0.803 217 L CB 0.855 42.905 42.059 -0.015 0.000 1.174 217 L HN 0.283 nan 8.230 nan 0.000 0.443 218 K N 0.375 120.763 120.400 -0.021 0.000 2.063 218 K HA -0.179 4.141 4.320 0.000 0.000 0.208 218 K C 1.268 177.860 176.600 -0.015 0.000 1.048 218 K CA 1.355 57.632 56.287 -0.018 0.000 0.928 218 K CB -0.033 32.458 32.500 -0.015 0.000 0.713 218 K HN 0.587 nan 8.250 nan 0.000 0.442 219 D N 0.931 121.324 120.400 -0.012 0.000 2.378 219 D HA -0.097 4.543 4.640 0.000 0.000 0.227 219 D C 0.027 176.321 176.300 -0.010 0.000 1.012 219 D CA 0.425 54.420 54.000 -0.010 0.000 0.905 219 D CB 0.343 41.138 40.800 -0.008 0.000 0.895 219 D HN 0.232 nan 8.370 nan 0.000 0.532 220 Q N 0.309 120.102 119.800 -0.012 0.000 2.387 220 Q HA 0.268 4.608 4.340 0.000 0.000 0.273 220 Q C -0.702 175.290 176.000 -0.013 0.000 1.089 220 Q CA -0.705 55.091 55.803 -0.012 0.000 0.824 220 Q CB 1.968 30.699 28.738 -0.012 0.000 1.367 220 Q HN 0.042 nan 8.270 nan 0.000 0.443 221 S N 1.068 116.762 115.700 -0.011 0.000 2.585 221 S HA 0.299 4.769 4.470 0.000 0.000 0.273 221 S C 1.124 175.715 174.600 -0.015 0.000 1.339 221 S CA 0.125 58.318 58.200 -0.012 0.000 1.028 221 S CB 1.183 64.378 63.200 -0.008 0.000 0.906 221 S HN 0.771 nan 8.310 nan 0.000 0.528 222 A N 3.036 125.846 122.820 -0.017 0.000 1.917 222 A HA 0.025 4.345 4.320 0.000 0.000 0.219 222 A C 2.444 180.018 177.584 -0.017 0.000 1.182 222 A CA 2.090 54.114 52.037 -0.022 0.000 0.633 222 A CB -1.723 17.265 19.000 -0.021 0.000 0.819 222 A HN 1.460 nan 8.150 nan 0.000 0.448 223 A N -0.960 121.854 122.820 -0.009 0.000 1.908 223 A HA -0.044 4.276 4.320 0.000 0.000 0.218 223 A C 2.022 179.604 177.584 -0.003 0.000 1.181 223 A CA 1.769 53.804 52.037 -0.004 0.000 0.627 223 A CB -0.501 18.498 19.000 -0.001 0.000 0.818 223 A HN 0.426 nan 8.150 nan 0.000 0.445 224 L N -0.478 120.742 121.223 -0.006 0.000 2.141 224 L HA -0.006 4.334 4.340 0.000 0.000 0.209 224 L C 2.398 179.263 176.870 -0.007 0.000 1.094 224 L CA 1.836 56.673 54.840 -0.005 0.000 0.763 224 L CB -0.994 41.061 42.059 -0.006 0.000 0.908 224 L HN 0.393 nan 8.230 nan 0.000 0.437 225 G N -2.252 106.539 108.800 -0.016 0.000 3.042 225 G HA2 -0.068 3.892 3.960 0.000 0.000 0.212 225 G HA3 -0.068 3.892 3.960 0.000 0.000 0.212 225 G C 0.241 175.123 174.900 -0.029 0.000 1.166 225 G CA -0.178 44.908 45.100 -0.024 0.000 0.767 225 G HN 0.243 nan 8.290 nan 0.000 0.546 226 D N 0.808 121.200 120.400 -0.014 0.000 2.313 226 D HA 0.532 5.172 4.640 0.000 0.000 0.247 226 D C 0.206 176.536 176.300 0.049 0.000 1.094 226 D CA 0.108 54.108 54.000 -0.001 0.000 0.925 226 D CB 1.464 42.268 40.800 0.007 0.000 1.188 226 D HN 0.217 nan 8.370 nan 0.000 0.430 227 S N 1.241 117.009 115.700 0.113 0.000 2.567 227 S HA 0.415 4.885 4.470 0.000 0.000 0.270 227 S C -0.876 173.913 174.600 0.316 0.000 1.152 227 S CA -1.049 57.265 58.200 0.190 0.000 0.835 227 S CB 0.277 63.607 63.200 0.215 0.000 1.115 227 S HN 0.351 nan 8.310 nan 0.000 0.459 228 L N 2.273 123.631 121.223 0.224 0.000 2.426 228 L HA 0.303 4.644 4.340 0.000 0.000 0.271 228 L C -0.100 176.859 176.870 0.149 0.000 1.169 228 L CA -0.704 54.257 54.840 0.203 0.000 0.836 228 L CB 0.198 42.306 42.059 0.082 0.000 1.112 228 L HN 0.823 nan 8.230 nan 0.000 0.465 229 Y N 2.328 122.602 120.300 -0.044 0.000 2.569 229 Y HA 0.285 4.835 4.550 0.000 0.000 0.332 229 Y C 1.083 176.798 175.900 -0.310 0.000 1.120 229 Y CA 0.650 58.467 58.100 -0.471 0.000 1.416 229 Y CB 0.433 38.735 38.460 -0.264 0.000 1.210 229 Y HN 0.777 nan 8.280 nan 0.000 0.528 230 G N 3.417 111.609 108.800 -1.014 0.000 2.176 230 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 230 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 230 G C -0.019 174.803 174.900 -0.129 0.000 0.979 230 G CA -0.047 44.651 45.100 -0.671 0.000 0.641 230 G HN 1.305 nan 8.290 nan 0.000 0.530 231 A N -0.111 122.656 122.820 -0.088 0.000 2.274 231 A HA 0.965 5.285 4.320 0.000 0.000 0.309 231 A C 0.892 178.449 177.584 -0.046 0.000 1.226 231 A CA 0.798 52.803 52.037 -0.052 0.000 0.853 231 A CB 1.088 20.053 19.000 -0.058 0.000 1.146 231 A HN 1.679 nan 8.150 nan 0.000 0.518 232 A N 1.981 124.668 122.820 -0.221 0.000 3.280 232 A HA 0.499 4.819 4.320 0.000 0.000 0.203 232 A C 0.982 178.424 177.584 -0.236 0.000 2.143 232 A CA 0.690 52.508 52.037 -0.365 0.000 1.168 232 A CB -0.813 17.805 19.000 -0.636 0.000 1.267 232 A HN 1.227 nan 8.150 nan 0.000 0.436 233 S N 0.973 116.514 115.700 -0.265 0.000 2.414 233 S HA 0.361 4.831 4.470 0.000 0.000 0.290 233 S C 0.970 175.446 174.600 -0.207 0.000 1.160 233 S CA -0.353 57.715 58.200 -0.220 0.000 1.069 233 S CB 0.373 63.420 63.200 -0.254 0.000 1.012 233 S HN 0.433 nan 8.310 nan 0.000 0.510 234 L N 1.199 122.335 121.223 -0.146 0.000 2.119 234 L HA -0.245 4.095 4.340 0.000 0.000 0.226 234 L C 1.335 178.114 176.870 -0.152 0.000 1.093 234 L CA 1.407 56.171 54.840 -0.126 0.000 0.806 234 L CB -0.353 41.654 42.059 -0.086 0.000 0.902 234 L HN 0.611 nan 8.230 nan 0.000 0.444 235 N N -0.228 118.373 118.700 -0.166 0.000 2.936 235 N HA 0.040 4.780 4.740 0.000 0.000 0.243 235 N C 0.363 175.712 175.510 -0.268 0.000 1.149 235 N CA -0.113 52.829 53.050 -0.181 0.000 0.914 235 N CB 0.550 38.957 38.487 -0.132 0.000 1.179 235 N HN 0.030 nan 8.380 nan 0.000 0.502 236 D N 1.025 121.186 120.400 -0.398 0.000 2.103 236 D HA -0.157 4.483 4.640 0.000 0.000 0.190 236 D C 0.380 176.104 176.300 -0.960 0.000 0.997 236 D CA 1.681 55.220 54.000 -0.769 0.000 0.833 236 D CB 0.214 40.453 40.800 -0.935 0.000 0.961 236 D HN 0.469 nan 8.370 nan 0.000 0.447 237 F N -1.159 118.732 119.950 -0.098 0.000 2.781 237 F HA 0.405 4.932 4.527 0.000 0.000 0.322 237 F C 1.230 177.065 175.800 0.058 0.000 1.108 237 F CA 0.229 58.208 58.000 -0.034 0.000 1.179 237 F CB 0.833 39.778 39.000 -0.092 0.000 1.072 237 F HN 0.091 nan 8.300 nan 0.000 0.545 238 G N 1.825 110.676 108.800 0.084 0.000 2.642 238 G HA2 -0.158 3.802 3.960 0.000 0.000 0.231 238 G HA3 -0.158 3.802 3.960 0.000 0.000 0.231 238 G C -0.768 174.174 174.900 0.069 0.000 1.338 238 G CA -0.368 44.775 45.100 0.072 0.000 0.883 238 G HN 0.491 nan 8.290 nan 0.000 0.570 239 I N -2.802 117.825 120.570 0.095 0.000 2.934 239 I HA 0.840 5.010 4.170 0.000 0.000 0.306 239 I C -0.130 176.126 176.117 0.231 0.000 1.110 239 I CA -1.468 59.879 61.300 0.078 0.000 1.019 239 I CB 1.997 40.016 38.000 0.032 0.000 1.227 239 I HN 0.657 nan 8.210 nan 0.000 0.434 240 L N 3.665 125.054 121.223 0.275 0.000 2.295 240 L HA 0.825 5.165 4.340 0.000 0.000 0.285 240 L C -0.011 177.029 176.870 0.284 0.000 1.035 240 L CA -0.819 54.219 54.840 0.331 0.000 0.806 240 L CB 1.602 43.929 42.059 0.446 0.000 1.214 240 L HN 0.905 nan 8.230 nan 0.000 0.426 241 A N 4.120 127.072 122.820 0.221 0.000 2.304 241 A HA 0.749 5.069 4.320 0.000 0.000 0.314 241 A C -0.729 177.125 177.584 0.450 0.000 1.187 241 A CA -0.455 51.758 52.037 0.293 0.000 0.810 241 A CB 1.348 20.367 19.000 0.032 0.000 1.183 241 A HN 0.414 nan 8.150 nan 0.000 0.487 242 V N 3.485 123.705 119.914 0.511 0.000 2.604 242 V HA 0.761 4.881 4.120 0.000 0.000 0.305 242 V C 0.077 176.395 176.094 0.372 0.000 1.043 242 V CA -0.627 61.909 62.300 0.394 0.000 0.888 242 V CB 1.696 33.664 31.823 0.241 0.000 0.995 242 V HN 1.126 nan 8.190 nan 0.000 0.429 243 R N 2.377 122.944 120.500 0.112 0.000 2.836 243 R HA 0.835 5.175 4.340 0.000 0.000 0.269 243 R C -1.883 174.365 176.300 -0.086 0.000 1.010 243 R CA -0.862 55.195 56.100 -0.071 0.000 0.930 243 R CB 1.948 31.895 30.300 -0.589 0.000 1.218 243 R HN 0.301 nan 8.270 nan 0.000 0.473 244 V N 2.725 122.534 119.914 -0.174 0.000 2.432 244 V HA 0.059 4.179 4.120 0.000 0.000 0.271 244 V C 1.191 177.135 176.094 -0.250 0.000 1.046 244 V CA -0.356 61.732 62.300 -0.353 0.000 0.945 244 V CB 1.458 33.020 31.823 -0.436 0.000 0.992 244 V HN 0.734 nan 8.190 nan 0.000 0.471 245 V N 4.193 124.010 119.914 -0.163 0.000 2.667 245 V HA -0.083 4.037 4.120 0.000 0.000 0.252 245 V C 1.051 177.173 176.094 0.048 0.000 1.065 245 V CA 0.692 63.006 62.300 0.024 0.000 1.083 245 V CB -0.789 31.090 31.823 0.094 0.000 0.692 245 V HN 0.938 nan 8.190 nan 0.000 0.468 246 N N 1.348 119.978 118.700 -0.117 0.000 2.407 246 N HA 0.029 4.769 4.740 0.000 0.000 0.250 246 N C -0.200 175.204 175.510 -0.177 0.000 1.236 246 N CA 0.250 53.228 53.050 -0.120 0.000 0.879 246 N CB 0.017 38.396 38.487 -0.179 0.000 1.088 246 N HN 0.252 nan 8.380 nan 0.000 0.450 247 D N 0.596 120.966 120.400 -0.050 0.000 2.363 247 D HA 0.018 4.658 4.640 0.000 0.000 0.240 247 D C 0.059 176.242 176.300 -0.194 0.000 1.236 247 D CA 0.118 54.092 54.000 -0.044 0.000 0.927 247 D CB 0.179 41.050 40.800 0.118 0.000 1.150 247 D HN 0.438 nan 8.370 nan 0.000 0.458 248 H N 0.051 119.023 119.070 -0.164 0.000 3.038 248 H HA 0.080 4.636 4.556 0.000 0.000 0.338 248 H C 0.269 175.540 175.328 -0.095 0.000 1.041 248 H CA 0.593 56.543 56.048 -0.164 0.000 1.394 248 H CB 0.193 29.892 29.762 -0.105 0.000 1.357 248 H HN 0.200 nan 8.280 nan 0.000 0.600 249 N N 2.210 120.922 118.700 0.020 0.000 2.238 249 N HA 0.243 4.983 4.740 0.000 0.000 0.302 249 N C -2.046 173.476 175.510 0.021 0.000 1.072 249 N CA -2.035 51.021 53.050 0.010 0.000 0.792 249 N CB 1.822 40.296 38.487 -0.022 0.000 1.425 249 N HN 0.158 nan 8.380 nan 0.000 0.478 250 P HA -0.111 nan 4.420 nan 0.000 0.216 250 P C -0.423 176.877 177.300 -0.001 0.000 1.157 250 P CA 1.393 64.494 63.100 0.002 0.000 0.880 250 P CB 0.067 31.762 31.700 -0.008 0.000 0.791 251 T N 1.126 115.683 114.554 0.006 0.000 2.780 251 T HA 0.147 4.497 4.350 0.000 0.000 0.294 251 T C 0.114 174.857 174.700 0.072 0.000 0.949 251 T CA -0.540 61.577 62.100 0.028 0.000 1.074 251 T CB 0.551 69.436 68.868 0.028 0.000 0.910 251 T HN -0.048 nan 8.240 nan 0.000 0.501 252 K N 3.159 123.597 120.400 0.064 0.000 2.368 252 K HA 0.354 4.674 4.320 0.000 0.000 0.282 252 K C -0.949 175.692 176.600 0.068 0.000 1.035 252 K CA -0.322 55.990 56.287 0.042 0.000 0.973 252 K CB 0.409 32.923 32.500 0.024 0.000 0.957 252 K HN 0.319 nan 8.250 nan 0.000 0.474 253 V N 3.546 123.439 119.914 -0.035 0.000 2.555 253 V HA 0.266 4.386 4.120 0.000 0.000 0.302 253 V C -0.388 175.639 176.094 -0.112 0.000 1.038 253 V CA -0.748 61.474 62.300 -0.130 0.000 0.887 253 V CB 2.089 33.753 31.823 -0.266 0.000 0.991 253 V HN 0.853 nan 8.190 nan 0.000 0.434 254 T N 3.363 117.860 114.554 -0.095 0.000 2.823 254 T HA 0.606 4.956 4.350 0.000 0.000 0.279 254 T C -0.270 174.409 174.700 -0.035 0.000 0.998 254 T CA -0.384 61.686 62.100 -0.051 0.000 0.994 254 T CB 1.456 70.309 68.868 -0.024 0.000 0.960 254 T HN 0.686 nan 8.240 nan 0.000 0.448 255 S N 2.344 118.057 115.700 0.022 0.000 2.568 255 S HA 0.627 5.097 4.470 0.000 0.000 0.293 255 S C -0.733 173.897 174.600 0.050 0.000 1.089 255 S CA -1.070 57.174 58.200 0.074 0.000 0.945 255 S CB 1.813 65.163 63.200 0.249 0.000 1.077 255 S HN 0.509 nan 8.310 nan 0.000 0.485 256 K N 1.100 121.511 120.400 0.019 0.000 2.345 256 K HA 0.561 4.881 4.320 0.000 0.000 0.255 256 K C -1.541 175.018 176.600 -0.069 0.000 0.934 256 K CA -0.559 55.715 56.287 -0.021 0.000 0.801 256 K CB 1.472 33.957 32.500 -0.026 0.000 1.137 256 K HN 0.364 nan 8.250 nan 0.000 0.424 257 I N 3.273 123.793 120.570 -0.084 0.000 2.330 257 I HA 0.272 4.442 4.170 0.000 0.000 0.286 257 I C -0.094 175.951 176.117 -0.119 0.000 1.025 257 I CA -0.303 60.933 61.300 -0.107 0.000 1.197 257 I CB 1.160 39.114 38.000 -0.077 0.000 1.358 257 I HN 0.272 nan 8.210 nan 0.000 0.467 258 R N 4.717 125.151 120.500 -0.109 0.000 2.265 258 R HA 0.580 4.920 4.340 0.000 0.000 0.314 258 R C -0.906 175.209 176.300 -0.310 0.000 1.053 258 R CA -0.618 55.351 56.100 -0.217 0.000 0.931 258 R CB 1.322 31.567 30.300 -0.091 0.000 1.024 258 R HN 0.321 nan 8.270 nan 0.000 0.457 259 V N 5.195 124.771 119.914 -0.563 0.000 2.370 259 V HA 0.248 4.369 4.120 0.000 0.000 0.279 259 V C -0.803 174.804 176.094 -0.813 0.000 1.029 259 V CA -0.635 61.296 62.300 -0.615 0.000 0.870 259 V CB 0.749 32.234 31.823 -0.563 0.000 0.984 259 V HN 0.579 nan 8.190 nan 0.000 0.451 260 Y N 4.732 124.789 120.300 -0.404 0.000 2.335 260 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 260 Y C -0.037 175.701 175.900 -0.270 0.000 0.977 260 Y CA -0.602 57.328 58.100 -0.284 0.000 1.114 260 Y CB 1.697 40.012 38.460 -0.241 0.000 1.182 260 Y HN 0.492 nan 8.280 nan 0.000 0.463 261 L N 4.871 126.039 121.223 -0.091 0.000 2.296 261 L HA 0.553 4.893 4.340 0.000 0.000 0.286 261 L C -0.836 175.978 176.870 -0.094 0.000 1.023 261 L CA -0.719 54.065 54.840 -0.093 0.000 0.812 261 L CB 1.049 43.066 42.059 -0.071 0.000 1.223 261 L HN 0.619 nan 8.230 nan 0.000 0.421 262 K N 6.904 127.238 120.400 -0.109 0.000 2.413 262 K HA 0.538 4.859 4.320 0.000 0.000 0.257 262 K C -2.622 173.858 176.600 -0.200 0.000 0.946 262 K CA -1.893 54.312 56.287 -0.136 0.000 0.823 262 K CB 1.874 34.313 32.500 -0.101 0.000 1.109 262 K HN 0.220 nan 8.250 nan 0.000 0.427 263 P HA 0.131 nan 4.420 nan 0.000 0.277 263 P C -1.377 175.777 177.300 -0.243 0.000 1.354 263 P CA -0.241 62.523 63.100 -0.560 0.000 0.891 263 P CB 0.418 31.371 31.700 -1.244 0.000 1.058 264 K N 1.550 121.865 120.400 -0.140 0.000 2.087 264 K HA 0.321 4.641 4.320 0.000 0.000 0.255 264 K C 0.144 176.665 176.600 -0.132 0.000 0.988 264 K CA -0.782 55.350 56.287 -0.258 0.000 0.915 264 K CB 0.103 32.233 32.500 -0.617 0.000 1.043 264 K HN 0.469 nan 8.250 nan 0.000 0.457 265 H N -0.636 118.475 119.070 0.067 0.000 2.677 265 H HA -0.197 4.359 4.556 0.000 0.000 0.321 265 H C -0.608 174.765 175.328 0.076 0.000 1.171 265 H CA -0.034 56.052 56.048 0.064 0.000 1.139 265 H CB -1.446 28.360 29.762 0.073 0.000 1.515 265 H HN 0.443 nan 8.280 nan 0.000 0.423 266 I N 0.856 121.499 120.570 0.122 0.000 2.428 266 I HA 0.389 4.559 4.170 0.000 0.000 0.296 266 I C 0.120 176.210 176.117 -0.046 0.000 0.985 266 I CA -0.697 60.648 61.300 0.075 0.000 1.260 266 I CB 0.678 38.662 38.000 -0.028 0.000 1.389 266 I HN 0.256 nan 8.210 nan 0.000 0.484 267 R N 6.220 126.654 120.500 -0.110 0.000 2.686 267 R HA 0.690 5.030 4.340 0.000 0.000 0.286 267 R C -1.432 174.559 176.300 -0.514 0.000 0.969 267 R CA -0.771 55.086 56.100 -0.405 0.000 0.898 267 R CB 2.338 32.312 30.300 -0.543 0.000 1.183 267 R HN 0.513 nan 8.270 nan 0.000 0.456 268 V N -1.497 117.966 119.914 -0.752 0.000 2.876 268 V HA 0.712 4.832 4.120 0.000 0.000 0.312 268 V C -1.065 174.719 176.094 -0.516 0.000 1.085 268 V CA -0.966 61.026 62.300 -0.514 0.000 0.945 268 V CB 2.435 33.761 31.823 -0.828 0.000 1.017 268 V HN 0.700 nan 8.190 nan 0.000 0.428 269 W N 0.149 121.506 121.300 0.096 0.000 2.950 269 W HA 0.564 5.224 4.660 0.000 0.000 0.340 269 W C -0.655 176.059 176.519 0.325 0.000 1.139 269 W CA -0.746 56.727 57.345 0.212 0.000 1.188 269 W CB 1.909 31.518 29.460 0.248 0.000 1.426 269 W HN 1.141 nan 8.180 nan 0.000 0.531 270 C N 2.486 122.094 119.300 0.514 0.000 2.446 270 C HA -0.167 4.293 4.460 0.000 0.000 0.260 270 C C -1.937 173.241 174.990 0.313 0.000 0.988 270 C CA -1.243 57.986 59.018 0.352 0.000 2.824 270 C CB -2.483 25.424 27.740 0.277 0.000 1.663 270 C HN 0.135 nan 8.230 nan 0.000 0.369 271 P HA 0.434 nan 4.420 nan 0.000 0.269 271 P C 0.073 177.390 177.300 0.028 0.000 1.215 271 P CA 0.585 63.776 63.100 0.151 0.000 0.780 271 P CB 0.595 32.377 31.700 0.137 0.000 0.898 272 R N 1.879 122.341 120.500 -0.062 0.000 2.725 272 R HA 0.488 4.828 4.340 0.000 0.000 0.277 272 R C -2.497 173.715 176.300 -0.147 0.000 0.987 272 R CA -2.208 53.825 56.100 -0.112 0.000 0.901 272 R CB 1.165 31.364 30.300 -0.168 0.000 1.207 272 R HN 0.321 nan 8.270 nan 0.000 0.463 273 P HA 0.041 nan 4.420 nan 0.000 0.264 273 P C -2.370 174.749 177.300 -0.301 0.000 1.183 273 P CA -0.848 62.145 63.100 -0.178 0.000 0.763 273 P CB -0.207 31.422 31.700 -0.119 0.000 0.807 274 P HA 0.198 nan 4.420 nan 0.000 0.274 274 P C -0.126 177.001 177.300 -0.289 0.000 1.237 274 P CA -0.468 62.259 63.100 -0.622 0.000 0.793 274 P CB 0.464 31.668 31.700 -0.827 0.000 0.977 275 R N 1.400 121.771 120.500 -0.216 0.000 2.473 275 R HA 0.216 4.557 4.340 0.000 0.000 0.315 275 R C 0.847 177.027 176.300 -0.201 0.000 0.972 275 R CA 0.646 56.623 56.100 -0.204 0.000 1.047 275 R CB -0.819 29.256 30.300 -0.374 0.000 0.932 275 R HN 0.555 nan 8.270 nan 0.000 0.411 276 A N 4.203 126.932 122.820 -0.153 0.000 2.197 276 A HA 0.204 4.525 4.320 0.000 0.000 0.210 276 A C 0.052 177.567 177.584 -0.116 0.000 1.180 276 A CA 0.542 52.507 52.037 -0.120 0.000 0.846 276 A CB 0.209 19.151 19.000 -0.096 0.000 0.884 276 A HN 0.531 nan 8.150 nan 0.000 0.487 277 V N -3.938 115.900 119.914 -0.127 0.000 2.914 277 V HA 0.857 4.977 4.120 0.000 0.000 0.314 277 V C 0.258 176.277 176.094 -0.124 0.000 1.084 277 V CA -1.209 61.028 62.300 -0.105 0.000 0.963 277 V CB 0.783 32.548 31.823 -0.097 0.000 1.025 277 V HN 0.737 nan 8.190 nan 0.000 0.432 278 A N 2.116 124.895 122.820 -0.068 0.000 2.603 278 A HA 0.281 4.601 4.320 0.000 0.000 0.235 278 A C -0.227 177.377 177.584 0.032 0.000 1.035 278 A CA 0.353 52.375 52.037 -0.025 0.000 0.755 278 A CB -0.726 18.302 19.000 0.047 0.000 0.954 278 A HN 0.868 nan 8.150 nan 0.000 0.511 279 Y N 0.284 120.666 120.300 0.136 0.000 2.597 279 Y HA 0.203 4.753 4.550 0.000 0.000 0.336 279 Y C 0.144 176.187 175.900 0.239 0.000 1.216 279 Y CA 1.551 59.750 58.100 0.164 0.000 1.463 279 Y CB 0.278 38.807 38.460 0.116 0.000 1.303 279 Y HN 0.581 nan 8.280 nan 0.000 0.576 280 Y N 2.158 122.612 120.300 0.257 0.000 2.563 280 Y HA 0.522 5.072 4.550 0.000 0.000 0.351 280 Y C 0.053 176.021 175.900 0.114 0.000 1.087 280 Y CA -0.151 58.041 58.100 0.152 0.000 1.272 280 Y CB 0.525 39.064 38.460 0.133 0.000 1.095 280 Y HN 0.849 nan 8.280 nan 0.000 0.620 281 G N 4.964 113.688 108.800 -0.128 0.000 2.710 281 G HA2 -0.191 3.769 3.960 0.000 0.000 0.668 281 G HA3 -0.191 3.769 3.960 0.000 0.000 0.668 281 G C -2.278 172.578 174.900 -0.073 0.000 1.320 281 G CA -0.496 44.503 45.100 -0.168 0.000 0.860 281 G HN 0.335 nan 8.290 nan 0.000 0.538 282 P HA 0.202 nan 4.420 nan 0.000 0.236 282 P C 1.380 178.627 177.300 -0.088 0.000 1.177 282 P CA 1.694 64.720 63.100 -0.124 0.000 0.773 282 P CB 0.095 31.708 31.700 -0.146 0.000 0.878 283 G N 0.258 109.040 108.800 -0.030 0.000 2.543 283 G HA2 0.317 4.277 3.960 0.000 0.000 0.267 283 G HA3 0.317 4.277 3.960 0.000 0.000 0.267 283 G C 0.673 175.647 174.900 0.124 0.000 1.406 283 G CA 0.018 45.130 45.100 0.021 0.000 1.048 283 G HN -0.002 nan 8.290 nan 0.000 0.548 284 V N -1.923 118.091 119.914 0.166 0.000 3.633 284 V HA 0.201 4.322 4.120 0.000 0.000 0.283 284 V C -0.079 176.081 176.094 0.110 0.000 1.305 284 V CA -0.372 62.061 62.300 0.221 0.000 1.153 284 V CB -0.920 31.060 31.823 0.262 0.000 0.950 284 V HN 0.315 nan 8.190 nan 0.000 0.432 285 D N 2.270 122.718 120.400 0.079 0.000 2.449 285 D HA 0.212 4.852 4.640 0.000 0.000 0.236 285 D C -0.465 175.920 176.300 0.142 0.000 1.149 285 D CA 0.772 54.768 54.000 -0.006 0.000 0.878 285 D CB 0.673 41.571 40.800 0.164 0.000 1.198 285 D HN 0.637 nan 8.370 nan 0.000 0.446 286 Y N -1.490 118.929 120.300 0.199 0.000 2.536 286 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 286 Y C -0.034 175.683 175.900 -0.305 0.000 1.000 286 Y CA -1.557 56.555 58.100 0.019 0.000 1.051 286 Y CB 1.007 39.458 38.460 -0.014 0.000 1.259 286 Y HN 0.082 nan 8.280 nan 0.000 0.468 287 K N 1.531 121.740 120.400 -0.318 0.000 2.156 287 K HA 0.197 4.517 4.320 0.000 0.000 0.271 287 K C -0.877 175.602 176.600 -0.203 0.000 0.995 287 K CA -0.692 55.252 56.287 -0.573 0.000 0.890 287 K CB 0.810 32.822 32.500 -0.813 0.000 1.073 287 K HN 0.854 nan 8.250 nan 0.000 0.454 288 D N 2.394 122.704 120.400 -0.151 0.000 2.493 288 D HA 0.086 4.726 4.640 0.000 0.000 0.240 288 D C 0.944 177.194 176.300 -0.083 0.000 1.142 288 D CA 2.084 56.034 54.000 -0.082 0.000 0.872 288 D CB 0.529 41.299 40.800 -0.050 0.000 1.173 288 D HN 0.771 nan 8.370 nan 0.000 0.467 289 G N 2.334 111.090 108.800 -0.073 0.000 2.213 289 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 289 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 289 G C 0.900 175.762 174.900 -0.063 0.000 0.991 289 G CA 0.789 45.854 45.100 -0.059 0.000 0.629 289 G HN 0.819 nan 8.290 nan 0.000 0.517 290 T N -0.995 113.510 114.554 -0.080 0.000 3.092 290 T HA 0.518 4.868 4.350 0.000 0.000 0.258 290 T C 1.732 176.372 174.700 -0.101 0.000 1.031 290 T CA 0.454 62.511 62.100 -0.072 0.000 0.925 290 T CB -0.061 68.772 68.868 -0.058 0.000 1.036 290 T HN 0.365 nan 8.240 nan 0.000 0.544 291 L N 2.490 123.634 121.223 -0.133 0.000 2.645 291 L HA 0.271 4.611 4.340 0.000 0.000 0.234 291 L C 0.860 177.647 176.870 -0.139 0.000 1.165 291 L CA 0.023 54.752 54.840 -0.184 0.000 0.944 291 L CB -0.662 41.239 42.059 -0.263 0.000 1.149 291 L HN 0.415 nan 8.230 nan 0.000 0.446 292 T N -4.345 110.151 114.554 -0.098 0.000 3.427 292 T HA 0.315 4.665 4.350 0.000 0.000 0.306 292 T C -1.439 173.223 174.700 -0.062 0.000 1.733 292 T CA -1.179 60.874 62.100 -0.078 0.000 1.599 292 T CB 0.679 69.509 68.868 -0.063 0.000 0.964 292 T HN -0.065 nan 8.240 nan 0.000 0.701 293 P HA 0.046 nan 4.420 nan 0.000 0.215 293 P C 0.612 177.888 177.300 -0.041 0.000 1.157 293 P CA 0.443 63.511 63.100 -0.053 0.000 0.863 293 P CB 0.095 31.760 31.700 -0.059 0.000 0.787 294 L N 0.529 121.726 121.223 -0.042 0.000 2.456 294 L HA 0.088 4.428 4.340 0.000 0.000 0.272 294 L C 1.021 177.874 176.870 -0.029 0.000 1.189 294 L CA -0.218 54.602 54.840 -0.033 0.000 0.846 294 L CB 0.144 42.181 42.059 -0.035 0.000 1.111 294 L HN 0.085 nan 8.230 nan 0.000 0.475 295 S N 0.203 115.890 115.700 -0.022 0.000 2.690 295 S HA 0.432 4.902 4.470 0.000 0.000 0.291 295 S C -0.154 174.435 174.600 -0.019 0.000 1.138 295 S CA -0.958 57.231 58.200 -0.019 0.000 1.013 295 S CB 1.467 64.659 63.200 -0.014 0.000 1.053 295 S HN 0.529 nan 8.310 nan 0.000 0.539 296 T N 2.161 116.704 114.554 -0.017 0.000 2.867 296 T HA 0.382 4.732 4.350 0.000 0.000 0.297 296 T C -0.143 174.548 174.700 -0.016 0.000 0.989 296 T CA 0.167 62.256 62.100 -0.018 0.000 1.159 296 T CB -0.104 68.754 68.868 -0.016 0.000 0.928 296 T HN 0.648 nan 8.240 nan 0.000 0.538 297 K N 2.535 122.924 120.400 -0.019 0.000 2.565 297 K HA 0.308 4.628 4.320 0.000 0.000 0.251 297 K C -1.573 175.009 176.600 -0.029 0.000 0.956 297 K CA -0.751 55.524 56.287 -0.020 0.000 0.809 297 K CB 1.621 34.110 32.500 -0.017 0.000 1.267 297 K HN 0.553 nan 8.250 nan 0.000 0.438 298 D N 3.445 123.825 120.400 -0.033 0.000 2.390 298 D HA 0.037 4.677 4.640 0.000 0.000 0.249 298 D C 1.116 177.378 176.300 -0.064 0.000 1.144 298 D CA -0.246 53.728 54.000 -0.044 0.000 0.880 298 D CB 0.822 41.597 40.800 -0.042 0.000 1.182 298 D HN 0.516 nan 8.370 nan 0.000 0.451 299 L N 3.531 124.716 121.223 -0.062 0.000 2.123 299 L HA -0.203 4.137 4.340 0.000 0.000 0.217 299 L C 1.771 178.571 176.870 -0.117 0.000 1.081 299 L CA 2.535 57.329 54.840 -0.076 0.000 0.772 299 L CB -0.817 41.206 42.059 -0.060 0.000 0.890 299 L HN 0.792 nan 8.230 nan 0.000 0.437 300 T N -4.798 109.679 114.554 -0.128 0.000 3.248 300 T HA 0.248 4.598 4.350 0.000 0.000 0.271 300 T C 0.396 174.946 174.700 -0.249 0.000 1.005 300 T CA -0.246 61.737 62.100 -0.194 0.000 0.902 300 T CB -0.474 68.312 68.868 -0.137 0.000 1.102 300 T HN 0.149 nan 8.240 nan 0.000 0.548 301 T N 2.188 116.615 114.554 -0.213 0.000 2.779 301 T HA 0.528 4.878 4.350 0.000 0.000 0.280 301 T C -0.631 173.965 174.700 -0.173 0.000 0.987 301 T CA -0.476 61.527 62.100 -0.162 0.000 0.966 301 T CB 0.681 69.512 68.868 -0.061 0.000 0.933 301 T HN 0.215 nan 8.240 nan 0.000 0.442 302 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 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758