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 1ar7_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 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 0.000 177.584 177.584 0.000 0.000 1.274 20 A CA 0.000 52.037 52.037 0.000 0.000 0.836 20 A CB 0.000 19.001 19.000 0.002 0.000 0.831 21 A N 1.922 124.741 122.820 -0.001 0.000 2.444 21 A HA 0.539 4.859 4.320 0.000 0.000 0.273 21 A C 0.776 178.359 177.584 -0.003 0.000 1.136 21 A CA 0.846 52.882 52.037 -0.001 0.000 0.799 21 A CB -0.681 18.319 19.000 -0.002 0.000 1.081 21 A HN 1.290 nan 8.150 nan 0.000 0.509 22 T N 0.271 114.825 114.554 -0.001 0.000 2.899 22 T HA 0.363 4.713 4.350 0.000 0.000 0.284 22 T C 1.449 176.148 174.700 -0.002 0.000 1.004 22 T CA 0.038 62.137 62.100 -0.001 0.000 1.043 22 T CB 1.123 69.992 68.868 0.002 0.000 1.013 22 T HN 1.152 nan 8.240 nan 0.000 0.518 23 S N 1.678 117.376 115.700 -0.003 0.000 2.402 23 S HA -0.256 4.214 4.470 0.000 0.000 0.233 23 S C 1.762 176.362 174.600 -0.000 0.000 1.030 23 S CA 1.199 59.397 58.200 -0.004 0.000 1.003 23 S CB -0.757 62.441 63.200 -0.002 0.000 0.813 23 S HN 0.958 nan 8.310 nan 0.000 0.477 24 R N 1.088 121.589 120.500 0.003 0.000 2.334 24 R HA 0.268 4.608 4.340 0.000 0.000 0.220 24 R C -0.917 175.388 176.300 0.009 0.000 0.917 24 R CA -0.131 55.972 56.100 0.006 0.000 1.073 24 R CB -0.373 29.931 30.300 0.007 0.000 1.056 24 R HN 0.190 nan 8.270 nan 0.000 0.506 25 D N 2.299 122.704 120.400 0.007 0.000 2.414 25 D HA 0.140 4.780 4.640 0.000 0.000 0.242 25 D C 0.051 176.358 176.300 0.011 0.000 1.129 25 D CA 0.239 54.245 54.000 0.010 0.000 0.885 25 D CB 1.203 42.007 40.800 0.007 0.000 1.198 25 D HN 0.353 nan 8.370 nan 0.000 0.437 26 A N 2.490 125.321 122.820 0.018 0.000 2.498 26 A HA 0.213 4.533 4.320 0.000 0.000 0.239 26 A C 0.573 178.156 177.584 -0.002 0.000 1.068 26 A CA -0.272 51.775 52.037 0.015 0.000 0.766 26 A CB 0.033 19.049 19.000 0.026 0.000 1.003 26 A HN 0.570 nan 8.150 nan 0.000 0.497 27 L N 2.429 123.645 121.223 -0.012 0.000 2.476 27 L HA 0.237 4.577 4.340 0.000 0.000 0.255 27 L C -1.705 175.149 176.870 -0.027 0.000 1.218 27 L CA -1.634 53.196 54.840 -0.018 0.000 0.819 27 L CB -0.149 41.897 42.059 -0.020 0.000 1.119 27 L HN 0.481 nan 8.230 nan 0.000 0.485 28 P HA -0.010 nan 4.420 nan 0.000 0.264 28 P C -0.954 176.325 177.300 -0.035 0.000 1.183 28 P CA -0.051 63.038 63.100 -0.019 0.000 0.763 28 P CB 0.141 31.836 31.700 -0.009 0.000 0.807 29 N N 0.995 119.676 118.700 -0.031 0.000 2.416 29 N HA 0.059 4.799 4.740 0.000 0.000 0.246 29 N C 0.025 175.522 175.510 -0.023 0.000 1.260 29 N CA 0.499 53.518 53.050 -0.052 0.000 0.897 29 N CB -0.159 38.325 38.487 -0.006 0.000 1.110 29 N HN 0.302 nan 8.380 nan 0.000 0.439 30 T N 2.273 116.794 114.554 -0.056 0.000 2.780 30 T HA 0.160 4.510 4.350 0.000 0.000 0.294 30 T C 0.155 174.906 174.700 0.085 0.000 0.949 30 T CA -0.494 61.601 62.100 -0.008 0.000 1.074 30 T CB 0.667 69.514 68.868 -0.034 0.000 0.910 30 T HN 0.191 nan 8.240 nan 0.000 0.501 31 E N 1.865 122.125 120.200 0.100 0.000 2.249 31 E HA 0.470 4.820 4.350 0.000 0.000 0.280 31 E C -0.022 176.635 176.600 0.094 0.000 1.016 31 E CA -0.624 55.861 56.400 0.141 0.000 0.830 31 E CB 1.346 31.087 29.700 0.068 0.000 1.081 31 E HN 0.743 nan 8.360 nan 0.000 0.395 32 A N 2.604 125.483 122.820 0.099 0.000 2.546 32 A HA 0.284 4.604 4.320 0.000 0.000 0.243 32 A C 0.236 177.837 177.584 0.028 0.000 1.063 32 A CA 0.091 52.163 52.037 0.058 0.000 0.757 32 A CB -0.117 18.913 19.000 0.050 0.000 0.991 32 A HN 0.568 nan 8.150 nan 0.000 0.503 33 S N 1.769 117.483 115.700 0.023 0.000 2.541 33 S HA 0.793 5.263 4.470 0.000 0.000 0.280 33 S C 0.123 174.731 174.600 0.014 0.000 1.112 33 S CA -0.137 58.072 58.200 0.016 0.000 0.925 33 S CB 1.573 64.782 63.200 0.015 0.000 1.067 33 S HN 1.441 nan 8.310 nan 0.000 0.479 34 G N 1.112 109.919 108.800 0.012 0.000 2.702 34 G HA2 0.764 4.724 3.960 0.000 0.000 0.254 34 G HA3 0.764 4.724 3.960 0.000 0.000 0.254 34 G C -2.908 172.002 174.900 0.016 0.000 1.380 34 G CA -1.890 43.218 45.100 0.013 0.000 1.042 34 G HN 0.629 nan 8.290 nan 0.000 0.557 35 P HA 0.333 nan 4.420 nan 0.000 0.274 35 P C -0.495 176.826 177.300 0.035 0.000 1.231 35 P CA 0.041 63.157 63.100 0.026 0.000 0.790 35 P CB 1.396 33.114 31.700 0.029 0.000 0.951 36 T N 0.135 114.716 114.554 0.045 0.000 2.909 36 T HA 0.454 4.804 4.350 0.000 0.000 0.299 36 T C -1.808 172.953 174.700 0.102 0.000 1.073 36 T CA -0.526 61.609 62.100 0.058 0.000 0.999 36 T CB 0.613 69.501 68.868 0.033 0.000 1.098 36 T HN 0.605 nan 8.240 nan 0.000 0.477 37 H N 2.043 121.113 119.070 0.001 0.000 2.895 37 H HA 0.560 5.116 4.556 0.000 0.000 0.282 37 H C -0.615 174.714 175.328 0.001 0.000 1.338 37 H CA -0.160 55.889 56.048 0.001 0.000 1.595 37 H CB 0.230 29.993 29.762 0.001 0.000 1.771 37 H HN 0.777 nan 8.280 nan 0.000 0.573 38 S N 2.064 117.817 115.700 0.088 0.000 2.776 38 S HA 0.321 4.791 4.470 0.000 0.000 0.292 38 S C 0.182 174.801 174.600 0.031 0.000 1.187 38 S CA -1.097 57.152 58.200 0.082 0.000 0.834 38 S CB 1.710 64.943 63.200 0.056 0.000 1.199 38 S HN 0.489 nan 8.310 nan 0.000 0.514 39 K N 0.382 120.800 120.400 0.030 0.000 2.487 39 K HA 0.170 4.490 4.320 0.000 0.000 0.192 39 K C -0.249 176.356 176.600 0.007 0.000 1.027 39 K CA 0.311 56.606 56.287 0.014 0.000 1.054 39 K CB -0.073 32.438 32.500 0.017 0.000 0.824 39 K HN 0.545 nan 8.250 nan 0.000 0.510 40 E N 1.827 122.032 120.200 0.009 0.000 2.299 40 E HA 0.054 4.404 4.350 0.000 0.000 0.272 40 E C 0.002 176.601 176.600 -0.001 0.000 1.043 40 E CA -0.008 56.395 56.400 0.005 0.000 0.895 40 E CB 0.465 30.170 29.700 0.008 0.000 1.011 40 E HN 0.261 nan 8.360 nan 0.000 0.432 41 I N 0.792 121.360 120.570 -0.002 0.000 2.934 41 I HA 0.273 4.443 4.170 0.000 0.000 0.312 41 I C -2.111 174.003 176.117 -0.004 0.000 1.342 41 I CA -2.036 59.260 61.300 -0.006 0.000 0.946 41 I CB 0.553 38.548 38.000 -0.008 0.000 2.034 41 I HN 0.230 nan 8.210 nan 0.000 0.604 42 P HA -0.204 nan 4.420 nan 0.000 0.216 42 P C 1.766 179.065 177.300 -0.002 0.000 1.153 42 P CA 1.932 65.031 63.100 -0.001 0.000 0.858 42 P CB 0.285 31.985 31.700 0.000 0.000 0.789 43 A N -0.558 122.259 122.820 -0.004 0.000 1.972 43 A HA -0.054 4.266 4.320 0.000 0.000 0.219 43 A C 1.409 178.990 177.584 -0.004 0.000 1.169 43 A CA 0.737 52.771 52.037 -0.005 0.000 0.635 43 A CB -1.164 17.832 19.000 -0.007 0.000 0.810 43 A HN 0.159 nan 8.150 nan 0.000 0.446 44 L N -0.099 121.121 121.223 -0.005 0.000 2.349 44 L HA 0.440 4.780 4.340 0.000 0.000 0.275 44 L C 0.505 177.373 176.870 -0.003 0.000 1.115 44 L CA -0.214 54.623 54.840 -0.005 0.000 0.820 44 L CB 1.382 43.437 42.059 -0.006 0.000 1.135 44 L HN 0.285 nan 8.230 nan 0.000 0.445 45 T N 1.596 116.149 114.554 -0.002 0.000 2.626 45 T HA 0.781 5.131 4.350 0.000 0.000 0.299 45 T C -1.852 172.848 174.700 -0.000 0.000 1.181 45 T CA -0.151 61.949 62.100 -0.000 0.000 1.053 45 T CB 1.793 70.661 68.868 0.001 0.000 1.566 45 T HN 0.597 nan 8.240 nan 0.000 0.486 46 A N 1.604 124.425 122.820 0.001 0.000 2.768 46 A HA 0.537 4.857 4.320 0.000 0.000 0.299 46 A C 0.899 178.484 177.584 0.002 0.000 1.171 46 A CA 0.005 52.042 52.037 0.001 0.000 0.759 46 A CB 0.246 19.247 19.000 0.001 0.000 1.267 46 A HN 1.367 nan 8.150 nan 0.000 0.421 47 V N 0.146 120.060 119.914 0.001 0.000 3.078 47 V HA -0.112 4.008 4.120 0.000 0.000 0.265 47 V C 1.497 177.593 176.094 0.003 0.000 1.122 47 V CA 2.253 64.554 62.300 0.002 0.000 1.141 47 V CB -0.831 30.993 31.823 0.001 0.000 0.735 47 V HN 0.710 nan 8.190 nan 0.000 0.498 48 E N 2.143 122.345 120.200 0.002 0.000 2.160 48 E HA -0.180 4.170 4.350 0.000 0.000 0.195 48 E C 2.391 178.993 176.600 0.005 0.000 0.991 48 E CA 2.105 58.506 56.400 0.003 0.000 0.810 48 E CB -0.808 28.893 29.700 0.002 0.000 0.742 48 E HN 0.939 nan 8.360 nan 0.000 0.466 49 T N -3.196 111.362 114.554 0.005 0.000 2.897 49 T HA -0.064 4.286 4.350 0.000 0.000 0.271 49 T C 1.777 176.482 174.700 0.009 0.000 1.084 49 T CA 1.056 63.161 62.100 0.007 0.000 1.123 49 T CB -0.277 68.595 68.868 0.007 0.000 0.865 49 T HN 0.359 nan 8.240 nan 0.000 0.496 50 G N 0.747 109.552 108.800 0.008 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 0.180 175.087 174.900 0.012 0.000 0.986 50 G CA -0.109 44.997 45.100 0.010 0.000 0.643 50 G HN 1.227 nan 8.290 nan 0.000 0.522 51 A N -0.040 122.786 122.820 0.010 0.000 2.295 51 A HA 0.827 5.147 4.320 0.000 0.000 0.318 51 A C 0.346 177.935 177.584 0.009 0.000 1.134 51 A CA 0.516 52.559 52.037 0.011 0.000 0.827 51 A CB 0.965 19.971 19.000 0.010 0.000 1.136 51 A HN 0.644 nan 8.150 nan 0.000 0.493 52 T N 2.134 116.694 114.554 0.009 0.000 2.799 52 T HA 0.210 4.560 4.350 0.000 0.000 0.286 52 T C 0.277 174.981 174.700 0.006 0.000 0.973 52 T CA -0.338 61.766 62.100 0.007 0.000 1.035 52 T CB 0.368 69.241 68.868 0.008 0.000 0.932 52 T HN 0.634 nan 8.240 nan 0.000 0.469 53 N N 4.468 123.170 118.700 0.005 0.000 2.434 53 N HA 0.095 4.835 4.740 0.000 0.000 0.268 53 N C -1.892 173.620 175.510 0.004 0.000 1.256 53 N CA -1.703 51.349 53.050 0.004 0.000 0.914 53 N CB 0.730 39.218 38.487 0.003 0.000 1.088 53 N HN 0.269 nan 8.380 nan 0.000 0.478 54 P HA 0.107 nan 4.420 nan 0.000 0.246 54 P C -0.188 177.114 177.300 0.003 0.000 1.686 54 P CA 0.107 63.209 63.100 0.004 0.000 0.867 54 P CB -0.183 31.520 31.700 0.005 0.000 1.733 55 L N 0.154 121.378 121.223 0.002 0.000 2.453 55 L HA 0.408 4.748 4.340 0.000 0.000 0.261 55 L C 0.870 177.740 176.870 0.001 0.000 1.179 55 L CA -0.823 54.018 54.840 0.002 0.000 0.813 55 L CB 0.887 42.947 42.059 0.001 0.000 1.110 55 L HN -0.078 nan 8.230 nan 0.000 0.466 56 V N -1.612 118.303 119.914 0.001 0.000 3.040 56 V HA 0.424 4.544 4.120 0.000 0.000 0.312 56 V C -2.138 173.957 176.094 0.000 0.000 1.115 56 V CA -1.576 60.724 62.300 -0.000 0.000 0.998 56 V CB 1.330 33.153 31.823 0.000 0.000 1.042 56 V HN 0.493 nan 8.190 nan 0.000 0.433 57 P HA -0.186 nan 4.420 nan 0.000 0.217 57 P C 1.679 178.981 177.300 0.002 0.000 1.151 57 P CA 2.441 65.541 63.100 -0.000 0.000 0.849 57 P CB -0.122 31.576 31.700 -0.003 0.000 0.787 58 S N -1.520 114.183 115.700 0.005 0.000 2.547 58 S HA -0.114 4.356 4.470 0.000 0.000 0.235 58 S C 1.445 176.049 174.600 0.007 0.000 0.980 58 S CA 0.901 59.105 58.200 0.008 0.000 0.941 58 S CB -0.913 62.294 63.200 0.012 0.000 0.763 58 S HN 0.137 nan 8.310 nan 0.000 0.532 59 D N 1.957 122.360 120.400 0.005 0.000 2.234 59 D HA 0.000 4.640 4.640 0.000 0.000 0.205 59 D C 1.775 178.076 176.300 0.002 0.000 0.962 59 D CA 1.745 55.747 54.000 0.004 0.000 0.855 59 D CB 0.009 40.810 40.800 0.003 0.000 0.951 59 D HN 0.762 nan 8.370 nan 0.000 0.500 60 T N -2.599 111.956 114.554 0.002 0.000 3.016 60 T HA 0.284 4.634 4.350 0.000 0.000 0.271 60 T C 0.515 175.216 174.700 0.001 0.000 0.968 60 T CA -0.292 61.808 62.100 0.000 0.000 0.891 60 T CB 0.199 69.066 68.868 -0.001 0.000 1.149 60 T HN -0.021 nan 8.240 nan 0.000 0.524 61 V N -1.733 118.183 119.914 0.003 0.000 3.160 61 V HA 0.618 4.738 4.120 0.000 0.000 0.310 61 V C -1.376 174.721 176.094 0.006 0.000 1.181 61 V CA -1.446 60.856 62.300 0.004 0.000 1.047 61 V CB 1.980 33.805 31.823 0.003 0.000 1.068 61 V HN 0.167 nan 8.190 nan 0.000 0.441 62 Q N 1.792 121.596 119.800 0.007 0.000 2.296 62 Q HA 0.526 4.866 4.340 0.000 0.000 0.262 62 Q C 0.010 176.016 176.000 0.010 0.000 0.981 62 Q CA 0.031 55.839 55.803 0.010 0.000 0.905 62 Q CB 1.386 30.130 28.738 0.010 0.000 1.186 62 Q HN 1.023 nan 8.270 nan 0.000 0.399 63 T N -0.284 114.278 114.554 0.013 0.000 2.932 63 T HA 0.680 5.030 4.350 0.000 0.000 0.289 63 T C -0.193 174.521 174.700 0.024 0.000 1.039 63 T CA -1.143 60.966 62.100 0.015 0.000 1.024 63 T CB 1.575 70.452 68.868 0.015 0.000 1.090 63 T HN 0.676 nan 8.240 nan 0.000 0.496 64 R N 0.216 120.731 120.500 0.024 0.000 2.607 64 R HA 0.437 4.777 4.340 0.000 0.000 0.261 64 R C -0.094 176.248 176.300 0.070 0.000 1.051 64 R CA -1.005 55.120 56.100 0.042 0.000 1.110 64 R CB 0.570 30.886 30.300 0.027 0.000 1.158 64 R HN 0.850 nan 8.270 nan 0.000 0.543 65 H N 0.682 119.745 119.070 -0.011 0.000 2.690 65 H HA 0.282 4.838 4.556 0.000 0.000 0.314 65 H C -1.192 174.123 175.328 -0.022 0.000 1.069 65 H CA -0.425 55.613 56.048 -0.016 0.000 1.436 65 H CB 0.974 30.729 29.762 -0.012 0.000 1.462 65 H HN 0.243 nan 8.280 nan 0.000 0.511 66 V N 6.325 125.967 119.914 -0.455 0.000 2.588 66 V HA 0.093 4.214 4.120 0.000 0.000 0.304 66 V C -0.221 175.555 176.094 -0.531 0.000 1.042 66 V CA -0.914 61.139 62.300 -0.412 0.000 0.877 66 V CB 1.951 33.654 31.823 -0.201 0.000 0.996 66 V HN 0.545 nan 8.190 nan 0.000 0.425 67 V N 4.217 123.855 119.914 -0.460 0.000 2.339 67 V HA 0.228 4.348 4.120 0.000 0.000 0.261 67 V C 0.272 176.037 176.094 -0.548 0.000 1.058 67 V CA -0.346 61.718 62.300 -0.392 0.000 0.897 67 V CB 1.046 32.726 31.823 -0.239 0.000 1.052 67 V HN 0.932 nan 8.190 nan 0.000 0.480 68 Q N 3.967 123.528 119.800 -0.398 0.000 2.286 68 Q HA 0.113 4.453 4.340 0.000 0.000 0.267 68 Q C 0.614 176.377 176.000 -0.395 0.000 1.028 68 Q CA 0.548 56.140 55.803 -0.352 0.000 0.901 68 Q CB 0.445 29.080 28.738 -0.170 0.000 1.183 68 Q HN 0.672 nan 8.270 nan 0.000 0.392 69 H N 3.062 122.114 119.070 -0.029 0.000 2.639 69 H HA 0.241 4.797 4.556 0.000 0.000 0.267 69 H C -0.072 175.246 175.328 -0.017 0.000 0.958 69 H CA 0.027 56.063 56.048 -0.020 0.000 1.221 69 H CB 0.535 30.286 29.762 -0.019 0.000 1.446 69 H HN 0.440 nan 8.280 nan 0.000 0.512 70 R N 1.797 122.333 120.500 0.060 0.000 2.698 70 R HA 0.145 4.485 4.340 0.000 0.000 0.266 70 R C 0.549 176.860 176.300 0.019 0.000 1.026 70 R CA 0.366 56.487 56.100 0.034 0.000 1.102 70 R CB 0.574 30.880 30.300 0.010 0.000 0.978 70 R HN 0.230 nan 8.270 nan 0.000 0.436 71 S N 0.886 116.595 115.700 0.015 0.000 2.667 71 S HA 0.377 4.847 4.470 0.000 0.000 0.292 71 S C 0.076 174.676 174.600 -0.000 0.000 1.126 71 S CA -1.109 57.095 58.200 0.007 0.000 0.881 71 S CB 2.098 65.305 63.200 0.012 0.000 1.132 71 S HN 0.634 nan 8.310 nan 0.000 0.492 72 R N 1.114 121.611 120.500 -0.005 0.000 2.568 72 R HA 0.187 4.527 4.340 0.000 0.000 0.288 72 R C 1.676 177.972 176.300 -0.007 0.000 1.077 72 R CA 0.461 56.555 56.100 -0.010 0.000 1.102 72 R CB -0.185 30.105 30.300 -0.017 0.000 1.278 72 R HN 0.829 nan 8.270 nan 0.000 0.560 73 S N 0.519 116.218 115.700 -0.001 0.000 2.370 73 S HA -0.231 4.240 4.470 0.000 0.000 0.226 73 S C 1.741 176.344 174.600 0.005 0.000 1.033 73 S CA 1.103 59.304 58.200 0.002 0.000 1.011 73 S CB -0.034 63.169 63.200 0.004 0.000 0.852 73 S HN 0.407 nan 8.310 nan 0.000 0.457 74 E N 1.110 121.313 120.200 0.004 0.000 2.482 74 E HA 0.005 4.356 4.350 0.000 0.000 0.196 74 E C 0.990 177.604 176.600 0.023 0.000 1.047 74 E CA 0.740 57.146 56.400 0.010 0.000 0.869 74 E CB 0.046 29.749 29.700 0.006 0.000 0.836 74 E HN 0.807 nan 8.360 nan 0.000 0.520 75 S N -0.264 115.440 115.700 0.007 0.000 2.575 75 S HA 0.079 4.550 4.470 0.000 0.000 0.237 75 S C 0.537 175.125 174.600 -0.020 0.000 0.975 75 S CA -0.386 57.809 58.200 -0.009 0.000 0.960 75 S CB 0.229 63.394 63.200 -0.059 0.000 0.822 75 S HN 0.124 nan 8.310 nan 0.000 0.472 76 S N 1.657 117.360 115.700 0.005 0.000 2.573 76 S HA 0.228 4.698 4.470 0.000 0.000 0.277 76 S C 1.417 176.041 174.600 0.041 0.000 1.346 76 S CA -0.765 57.438 58.200 0.005 0.000 1.034 76 S CB 0.017 63.225 63.200 0.013 0.000 0.879 76 S HN 0.151 nan 8.310 nan 0.000 0.528 77 I N 1.235 121.822 120.570 0.028 0.000 2.194 77 I HA -0.173 3.997 4.170 0.000 0.000 0.246 77 I C 2.657 178.925 176.117 0.252 0.000 1.093 77 I CA 1.917 63.291 61.300 0.124 0.000 1.355 77 I CB -1.834 36.161 38.000 -0.008 0.000 1.046 77 I HN 0.870 nan 8.210 nan 0.000 0.413 78 E N 1.119 121.400 120.200 0.135 0.000 2.038 78 E HA -0.181 4.169 4.350 0.000 0.000 0.195 78 E C 2.381 179.052 176.600 0.119 0.000 1.000 78 E CA 2.071 58.547 56.400 0.127 0.000 0.803 78 E CB -0.124 29.618 29.700 0.070 0.000 0.750 78 E HN 0.312 nan 8.360 nan 0.000 0.448 79 S N -0.505 115.244 115.700 0.083 0.000 2.382 79 S HA -0.108 4.362 4.470 0.000 0.000 0.228 79 S C 1.574 176.194 174.600 0.033 0.000 1.027 79 S CA 0.920 59.148 58.200 0.047 0.000 0.991 79 S CB -0.481 62.740 63.200 0.036 0.000 0.823 79 S HN 0.401 nan 8.310 nan 0.000 0.469 80 F N 1.233 121.107 119.950 -0.126 0.000 2.171 80 F HA -0.034 4.494 4.527 0.000 0.000 0.300 80 F C 1.247 176.806 175.800 -0.402 0.000 1.090 80 F CA 1.154 58.978 58.000 -0.293 0.000 1.293 80 F CB -0.247 38.508 39.000 -0.408 0.000 1.013 80 F HN 0.156 nan 8.300 nan 0.000 0.486 81 F N -0.085 119.809 119.950 -0.094 0.000 2.727 81 F HA 0.369 4.896 4.527 0.000 0.000 0.302 81 F C 1.735 177.419 175.800 -0.193 0.000 1.097 81 F CA 0.305 58.178 58.000 -0.211 0.000 1.330 81 F CB -0.798 38.123 39.000 -0.132 0.000 1.084 81 F HN -0.052 nan 8.300 nan 0.000 0.578 82 A N 1.395 124.210 122.820 -0.007 0.000 3.004 82 A HA 0.282 4.602 4.320 0.000 0.000 0.252 82 A C 0.374 177.916 177.584 -0.070 0.000 1.802 82 A CA 0.195 52.211 52.037 -0.034 0.000 1.424 82 A CB -0.830 18.156 19.000 -0.023 0.000 1.005 82 A HN 0.039 nan 8.150 nan 0.000 0.631 83 R N -0.289 120.162 120.500 -0.082 0.000 2.584 83 R HA 0.385 4.725 4.340 0.000 0.000 0.276 83 R C -0.062 176.193 176.300 -0.076 0.000 1.046 83 R CA -0.300 55.746 56.100 -0.090 0.000 0.906 83 R CB 1.518 31.749 30.300 -0.115 0.000 1.215 83 R HN 0.391 nan 8.270 nan 0.000 0.449 84 G N 0.734 109.495 108.800 -0.065 0.000 2.380 84 G HA2 0.490 4.450 3.960 0.000 0.000 0.262 84 G HA3 0.490 4.450 3.960 0.000 0.000 0.262 84 G C -0.549 174.380 174.900 0.048 0.000 1.243 84 G CA -0.128 44.959 45.100 -0.022 0.000 0.865 84 G HN 0.575 nan 8.290 nan 0.000 0.513 85 A N 1.946 124.797 122.820 0.050 0.000 2.342 85 A HA 0.522 4.842 4.320 0.000 0.000 0.323 85 A C 0.120 177.688 177.584 -0.026 0.000 1.125 85 A CA -0.569 51.496 52.037 0.046 0.000 0.785 85 A CB 1.155 20.139 19.000 -0.027 0.000 1.221 85 A HN 1.066 nan 8.150 nan 0.000 0.463 86 C N 3.302 122.532 119.300 -0.117 0.000 2.651 86 C HA 0.370 4.830 4.460 0.000 0.000 0.410 86 C C 1.609 176.399 174.990 -0.334 0.000 1.372 86 C CA 0.411 59.108 59.018 -0.535 0.000 1.707 86 C CB -1.220 26.218 27.740 -0.503 0.000 2.501 86 C HN 1.049 nan 8.230 nan 0.000 0.598 87 V N 3.416 123.101 119.914 -0.380 0.000 3.661 87 V HA 0.375 4.495 4.120 0.000 0.000 0.271 87 V C 0.708 176.600 176.094 -0.335 0.000 1.315 87 V CA 0.731 62.898 62.300 -0.221 0.000 1.072 87 V CB -0.553 31.236 31.823 -0.057 0.000 0.830 87 V HN 0.896 nan 8.190 nan 0.000 0.443 88 T N -0.034 114.178 114.554 -0.569 0.000 2.775 88 T HA 0.607 4.958 4.350 0.000 0.000 0.320 88 T C -2.015 172.356 174.700 -0.549 0.000 1.597 88 T CA -0.386 61.324 62.100 -0.650 0.000 1.022 88 T CB 1.782 69.827 68.868 -1.372 0.000 1.485 88 T HN 0.207 nan 8.240 nan 0.000 0.494 89 I N 3.466 123.797 120.570 -0.399 0.000 2.410 89 I HA 0.441 4.611 4.170 0.000 0.000 0.286 89 I C -0.208 175.777 176.117 -0.221 0.000 1.009 89 I CA -0.706 60.431 61.300 -0.273 0.000 1.111 89 I CB 1.787 39.684 38.000 -0.172 0.000 1.262 89 I HN 0.484 nan 8.210 nan 0.000 0.443 90 M N 5.063 124.557 119.600 -0.177 0.000 2.238 90 M HA 0.393 4.873 4.480 0.000 0.000 0.350 90 M C -0.413 175.873 176.300 -0.025 0.000 1.138 90 M CA -0.293 54.959 55.300 -0.080 0.000 1.040 90 M CB 1.794 34.379 32.600 -0.025 0.000 1.639 90 M HN 0.431 nan 8.290 nan 0.000 0.451 91 T N 3.359 117.913 114.554 -0.001 0.000 2.771 91 T HA 0.613 4.963 4.350 0.000 0.000 0.281 91 T C -0.278 174.448 174.700 0.043 0.000 0.982 91 T CA -0.716 61.393 62.100 0.014 0.000 0.978 91 T CB 1.019 69.886 68.868 -0.002 0.000 0.930 91 T HN 0.575 nan 8.240 nan 0.000 0.447 92 V N 0.654 120.610 119.914 0.069 0.000 3.074 92 V HA 0.983 5.103 4.120 0.000 0.000 0.314 92 V C -1.117 175.005 176.094 0.047 0.000 1.117 92 V CA -1.249 61.102 62.300 0.086 0.000 1.014 92 V CB 2.293 34.213 31.823 0.162 0.000 1.057 92 V HN 0.857 nan 8.190 nan 0.000 0.438 93 D N 0.510 120.915 120.400 0.008 0.000 2.614 93 D HA 0.433 5.073 4.640 0.000 0.000 0.264 93 D C -0.909 175.325 176.300 -0.110 0.000 1.092 93 D CA -0.678 53.298 54.000 -0.041 0.000 1.071 93 D CB 1.665 42.437 40.800 -0.046 0.000 1.443 93 D HN 0.578 nan 8.370 nan 0.000 0.528 94 N N -0.450 118.167 118.700 -0.140 0.000 2.813 94 N HA 0.293 5.033 4.740 0.000 0.000 0.282 94 N C -1.639 173.775 175.510 -0.159 0.000 1.748 94 N CA -0.359 52.563 53.050 -0.214 0.000 0.860 94 N CB 0.399 38.759 38.487 -0.211 0.000 1.204 94 N HN 0.338 nan 8.380 nan 0.000 0.490 95 S N -0.105 115.488 115.700 -0.179 0.000 2.608 95 S HA 0.701 5.171 4.470 0.000 0.000 0.291 95 S C 0.002 174.436 174.600 -0.277 0.000 1.146 95 S CA -0.768 57.339 58.200 -0.155 0.000 1.043 95 S CB 1.413 64.539 63.200 -0.124 0.000 1.037 95 S HN 0.544 nan 8.310 nan 0.000 0.520 96 A N 2.238 124.791 122.820 -0.445 0.000 2.545 96 A HA 0.319 4.639 4.320 0.000 0.000 0.253 96 A C 0.456 177.855 177.584 -0.309 0.000 1.074 96 A CA -0.130 51.482 52.037 -0.708 0.000 0.760 96 A CB -0.301 18.220 19.000 -0.798 0.000 1.005 96 A HN 0.655 nan 8.150 nan 0.000 0.506 97 S N 1.814 117.390 115.700 -0.206 0.000 2.516 97 S HA 0.430 4.901 4.470 0.000 0.000 0.282 97 S C 0.708 175.280 174.600 -0.047 0.000 1.286 97 S CA 0.379 58.544 58.200 -0.057 0.000 1.066 97 S CB 0.272 63.511 63.200 0.065 0.000 0.884 97 S HN 1.029 nan 8.310 nan 0.000 0.491 98 T N -1.059 113.478 114.554 -0.027 0.000 2.893 98 T HA 0.420 4.770 4.350 0.000 0.000 0.291 98 T C 1.530 176.235 174.700 0.008 0.000 1.028 98 T CA -0.395 61.695 62.100 -0.016 0.000 0.995 98 T CB 1.198 70.048 68.868 -0.031 0.000 1.051 98 T HN 0.516 nan 8.240 nan 0.000 0.470 99 T N 0.356 114.919 114.554 0.014 0.000 2.701 99 T HA -0.335 4.015 4.350 0.000 0.000 0.265 99 T C 1.451 176.163 174.700 0.020 0.000 1.032 99 T CA 2.200 64.312 62.100 0.021 0.000 1.158 99 T CB -0.973 67.906 68.868 0.018 0.000 0.854 99 T HN 0.883 nan 8.240 nan 0.000 0.463 100 N N 0.682 119.390 118.700 0.013 0.000 2.280 100 N HA 0.067 4.807 4.740 0.000 0.000 0.192 100 N C 0.155 175.672 175.510 0.013 0.000 1.109 100 N CA -0.073 52.985 53.050 0.013 0.000 0.855 100 N CB 0.300 38.792 38.487 0.008 0.000 0.974 100 N HN 0.489 nan 8.380 nan 0.000 0.482 101 K N 1.009 121.416 120.400 0.011 0.000 2.588 101 K HA 0.233 4.553 4.320 0.000 0.000 0.250 101 K C -1.948 174.660 176.600 0.015 0.000 0.972 101 K CA -0.544 55.748 56.287 0.009 0.000 0.821 101 K CB 1.756 34.253 32.500 -0.005 0.000 1.249 101 K HN -0.151 nan 8.250 nan 0.000 0.442 102 D N 2.459 122.884 120.400 0.042 0.000 2.348 102 D HA 0.104 4.744 4.640 0.000 0.000 0.249 102 D C -0.464 175.861 176.300 0.040 0.000 1.110 102 D CA -0.420 53.624 54.000 0.074 0.000 0.967 102 D CB 1.181 42.080 40.800 0.164 0.000 1.139 102 D HN 0.474 nan 8.370 nan 0.000 0.466 103 K N 1.046 121.451 120.400 0.009 0.000 2.491 103 K HA -0.047 4.273 4.320 0.000 0.000 0.279 103 K C -0.348 176.283 176.600 0.051 0.000 1.026 103 K CA -0.377 55.848 56.287 -0.104 0.000 1.070 103 K CB 0.265 32.495 32.500 -0.450 0.000 0.887 103 K HN 0.202 nan 8.250 nan 0.000 0.481 104 L N 7.655 128.880 121.223 0.003 0.000 2.385 104 L HA 0.248 4.588 4.340 0.000 0.000 0.281 104 L C -0.898 176.049 176.870 0.129 0.000 1.106 104 L CA 0.123 54.980 54.840 0.029 0.000 0.856 104 L CB -0.295 41.752 42.059 -0.021 0.000 1.186 104 L HN 0.498 nan 8.230 nan 0.000 0.453 105 F N 3.861 123.888 119.950 0.129 0.000 2.497 105 F HA 0.947 5.474 4.527 0.000 0.000 0.331 105 F C -0.136 175.776 175.800 0.186 0.000 1.060 105 F CA -0.917 57.193 58.000 0.182 0.000 0.989 105 F CB 0.786 39.972 39.000 0.310 0.000 1.245 105 F HN 0.563 nan 8.300 nan 0.000 0.486 106 A N 1.545 124.537 122.820 0.288 0.000 2.340 106 A HA 0.799 5.119 4.320 0.000 0.000 0.331 106 A C -1.453 176.299 177.584 0.280 0.000 1.140 106 A CA -0.838 51.290 52.037 0.151 0.000 0.801 106 A CB 1.497 20.586 19.000 0.150 0.000 1.234 106 A HN 0.786 nan 8.150 nan 0.000 0.469 107 V N 1.550 121.573 119.914 0.181 0.000 2.577 107 V HA 0.525 4.645 4.120 0.000 0.000 0.303 107 V C -1.381 174.866 176.094 0.255 0.000 1.042 107 V CA -0.216 62.221 62.300 0.227 0.000 0.872 107 V CB 1.551 33.474 31.823 0.166 0.000 0.998 107 V HN 0.942 nan 8.190 nan 0.000 0.423 108 W N 5.675 127.018 121.300 0.072 0.000 2.781 108 W HA 0.528 5.188 4.660 0.000 0.000 0.333 108 W C -0.392 176.156 176.519 0.049 0.000 1.047 108 W CA -1.185 56.187 57.345 0.045 0.000 1.236 108 W CB 1.511 30.998 29.460 0.044 0.000 1.394 108 W HN 0.458 nan 8.180 nan 0.000 0.466 109 K N 6.638 126.712 120.400 -0.543 0.000 2.363 109 K HA 0.222 4.542 4.320 0.000 0.000 0.289 109 K C 0.128 175.949 176.600 -1.299 0.000 1.063 109 K CA -0.281 55.620 56.287 -0.644 0.000 0.967 109 K CB 0.180 32.462 32.500 -0.364 0.000 0.987 109 K HN 0.564 nan 8.250 nan 0.000 0.473 110 I N 3.383 123.308 120.570 -1.075 0.000 2.741 110 I HA -0.075 4.095 4.170 0.000 0.000 0.288 110 I C 0.698 176.429 176.117 -0.643 0.000 1.192 110 I CA 0.913 61.480 61.300 -1.223 0.000 1.426 110 I CB 0.519 38.223 38.000 -0.494 0.000 1.367 110 I HN 0.602 nan 8.210 nan 0.000 0.563 111 T N 4.783 119.035 114.554 -0.502 0.000 2.827 111 T HA 0.306 4.656 4.350 0.000 0.000 0.328 111 T C -0.144 174.570 174.700 0.022 0.000 1.598 111 T CA -0.612 61.363 62.100 -0.209 0.000 1.043 111 T CB 0.763 69.493 68.868 -0.229 0.000 1.447 111 T HN 0.436 nan 8.240 nan 0.000 0.491 112 Y N 1.245 121.537 120.300 -0.013 0.000 2.485 112 Y HA 0.564 5.114 4.550 0.000 0.000 0.260 112 Y C 1.334 177.196 175.900 -0.063 0.000 1.173 112 Y CA -0.310 57.777 58.100 -0.021 0.000 1.252 112 Y CB -0.147 38.266 38.460 -0.078 0.000 1.123 112 Y HN 0.438 nan 8.280 nan 0.000 0.524 113 K N 0.338 120.628 120.400 -0.184 0.000 2.374 113 K HA 0.043 4.363 4.320 0.000 0.000 0.196 113 K C 0.190 176.730 176.600 -0.100 0.000 1.023 113 K CA 0.264 56.439 56.287 -0.186 0.000 1.103 113 K CB 0.248 32.556 32.500 -0.321 0.000 0.848 113 K HN 0.240 nan 8.250 nan 0.000 0.528 114 D N 0.961 121.363 120.400 0.004 0.000 2.289 114 D HA -0.060 4.580 4.640 0.000 0.000 0.207 114 D C 1.060 177.360 176.300 -0.002 0.000 0.966 114 D CA 0.931 54.948 54.000 0.029 0.000 0.868 114 D CB 0.300 41.174 40.800 0.125 0.000 0.943 114 D HN 0.258 nan 8.370 nan 0.000 0.514 115 T N -2.369 112.180 114.554 -0.008 0.000 2.919 115 T HA 0.449 4.799 4.350 0.000 0.000 0.282 115 T C 1.301 175.994 174.700 -0.010 0.000 1.020 115 T CA -0.461 61.631 62.100 -0.013 0.000 0.994 115 T CB 1.877 70.725 68.868 -0.035 0.000 1.180 115 T HN -0.128 nan 8.240 nan 0.000 0.566 116 V N -1.802 118.136 119.914 0.040 0.000 3.212 116 V HA 0.161 4.281 4.120 0.000 0.000 0.244 116 V C 2.256 178.438 176.094 0.147 0.000 1.151 116 V CA 0.353 62.717 62.300 0.107 0.000 1.119 116 V CB -1.073 30.910 31.823 0.268 0.000 0.838 116 V HN 0.820 nan 8.190 nan 0.000 0.470 117 Q N 0.359 120.216 119.800 0.095 0.000 2.016 117 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 117 Q C 2.246 178.290 176.000 0.073 0.000 0.978 117 Q CA 2.127 57.983 55.803 0.088 0.000 0.833 117 Q CB -0.299 28.466 28.738 0.044 0.000 0.895 117 Q HN 0.599 nan 8.270 nan 0.000 0.427 118 L N 1.071 122.311 121.223 0.029 0.000 2.046 118 L HA -0.166 4.174 4.340 0.000 0.000 0.208 118 L C 2.367 179.235 176.870 -0.004 0.000 1.077 118 L CA 1.709 56.550 54.840 0.002 0.000 0.747 118 L CB -0.484 41.546 42.059 -0.047 0.000 0.896 118 L HN 0.070 nan 8.230 nan 0.000 0.432 119 R N -0.439 120.071 120.500 0.017 0.000 2.096 119 R HA -0.255 4.085 4.340 0.000 0.000 0.240 119 R C 2.591 178.973 176.300 0.138 0.000 1.139 119 R CA 2.116 58.232 56.100 0.027 0.000 0.952 119 R CB -0.360 29.912 30.300 -0.048 0.000 0.854 119 R HN 0.395 nan 8.270 nan 0.000 0.436 120 R N 0.457 121.119 120.500 0.269 0.000 2.096 120 R HA -0.121 4.219 4.340 0.000 0.000 0.235 120 R C 2.028 178.555 176.300 0.378 0.000 1.127 120 R CA 1.780 58.092 56.100 0.354 0.000 0.968 120 R CB 0.049 30.543 30.300 0.323 0.000 0.861 120 R HN 0.222 nan 8.270 nan 0.000 0.440 121 K N 0.190 120.825 120.400 0.391 0.000 2.025 121 K HA -0.099 4.221 4.320 0.000 0.000 0.207 121 K C 2.115 179.202 176.600 0.811 0.000 1.049 121 K CA 1.304 57.949 56.287 0.597 0.000 0.933 121 K CB -0.146 32.488 32.500 0.224 0.000 0.714 121 K HN 0.167 nan 8.250 nan 0.000 0.438 122 L N 1.209 122.746 121.223 0.524 0.000 2.083 122 L HA -0.186 4.154 4.340 0.000 0.000 0.209 122 L C 1.838 178.994 176.870 0.476 0.000 1.083 122 L CA 1.267 56.322 54.840 0.357 0.000 0.752 122 L CB -0.279 41.495 42.059 -0.476 0.000 0.899 122 L HN 0.226 nan 8.230 nan 0.000 0.433 123 E N -0.667 119.751 120.200 0.362 0.000 2.511 123 E HA -0.116 4.234 4.350 0.000 0.000 0.196 123 E C 1.667 178.470 176.600 0.338 0.000 1.066 123 E CA 0.176 56.859 56.400 0.472 0.000 0.871 123 E CB 0.024 29.991 29.700 0.445 0.000 0.863 123 E HN 0.396 nan 8.360 nan 0.000 0.520 124 F N -0.068 119.943 119.950 0.102 0.000 2.494 124 F HA -0.063 4.464 4.527 0.000 0.000 0.298 124 F C 0.405 175.759 175.800 -0.744 0.000 1.106 124 F CA 0.800 58.572 58.000 -0.379 0.000 1.452 124 F CB 0.183 38.757 39.000 -0.709 0.000 1.085 124 F HN -0.101 nan 8.300 nan 0.000 0.569 125 F N -2.098 118.178 119.950 0.544 0.000 2.577 125 F HA 0.301 4.828 4.527 0.000 0.000 0.318 125 F C 1.206 177.245 175.800 0.398 0.000 1.065 125 F CA -1.035 57.214 58.000 0.416 0.000 0.929 125 F CB 0.847 40.087 39.000 0.400 0.000 1.237 125 F HN -0.471 nan 8.300 nan 0.000 0.468 126 T N -0.576 114.173 114.554 0.324 0.000 2.937 126 T HA 0.006 4.356 4.350 0.000 0.000 0.260 126 T C -0.564 173.926 174.700 -0.350 0.000 1.051 126 T CA 1.331 63.431 62.100 -0.001 0.000 1.141 126 T CB -0.187 68.432 68.868 -0.414 0.000 0.879 126 T HN 0.317 nan 8.240 nan 0.000 0.459 127 Y N 0.694 121.067 120.300 0.123 0.000 2.545 127 Y HA 0.613 5.163 4.550 0.000 0.000 0.348 127 Y C -0.010 175.972 175.900 0.138 0.000 1.002 127 Y CA -1.699 56.409 58.100 0.013 0.000 1.039 127 Y CB 1.894 40.409 38.460 0.091 0.000 1.271 127 Y HN 0.025 nan 8.280 nan 0.000 0.467 128 S N 1.300 117.213 115.700 0.355 0.000 2.579 128 S HA 0.826 5.296 4.470 0.000 0.000 0.272 128 S C -1.383 173.431 174.600 0.357 0.000 1.141 128 S CA -1.257 57.231 58.200 0.480 0.000 0.843 128 S CB 2.555 66.106 63.200 0.585 0.000 1.122 128 S HN 0.689 nan 8.310 nan 0.000 0.468 129 R N 0.664 121.310 120.500 0.243 0.000 2.561 129 R HA 0.800 5.140 4.340 0.000 0.000 0.297 129 R C -1.560 174.805 176.300 0.109 0.000 0.969 129 R CA -0.621 55.369 56.100 -0.182 0.000 0.879 129 R CB 1.562 31.670 30.300 -0.321 0.000 1.178 129 R HN 0.760 nan 8.270 nan 0.000 0.445 130 F N -1.442 118.618 119.950 0.182 0.000 2.719 130 F HA 0.422 4.949 4.527 0.000 0.000 0.309 130 F C -1.398 174.560 175.800 0.264 0.000 1.138 130 F CA -1.456 56.654 58.000 0.184 0.000 0.943 130 F CB 1.020 40.083 39.000 0.105 0.000 1.304 130 F HN 0.176 nan 8.300 nan 0.000 0.445 131 D N 2.548 123.222 120.400 0.457 0.000 2.210 131 D HA 0.289 4.929 4.640 0.000 0.000 0.249 131 D C -0.663 175.860 176.300 0.372 0.000 1.078 131 D CA 0.043 54.252 54.000 0.349 0.000 0.875 131 D CB 1.870 42.864 40.800 0.323 0.000 1.175 131 D HN 0.675 nan 8.370 nan 0.000 0.440 132 M N 1.902 121.683 119.600 0.301 0.000 2.180 132 M HA 0.162 4.642 4.480 0.000 0.000 0.350 132 M C -0.427 175.925 176.300 0.086 0.000 1.125 132 M CA -0.482 54.958 55.300 0.235 0.000 1.031 132 M CB 1.173 33.917 32.600 0.239 0.000 1.623 132 M HN 0.261 nan 8.290 nan 0.000 0.451 133 E N 5.906 126.118 120.200 0.020 0.000 2.109 133 E HA 0.418 4.768 4.350 0.000 0.000 0.278 133 E C -1.745 174.820 176.600 -0.059 0.000 0.954 133 E CA -0.448 55.944 56.400 -0.013 0.000 0.779 133 E CB 1.067 30.744 29.700 -0.037 0.000 1.093 133 E HN 0.720 nan 8.360 nan 0.000 0.401 134 L N 4.052 125.232 121.223 -0.071 0.000 2.296 134 L HA 0.406 4.746 4.340 0.000 0.000 0.286 134 L C -0.332 176.330 176.870 -0.346 0.000 1.023 134 L CA -0.582 54.111 54.840 -0.244 0.000 0.812 134 L CB 1.926 43.835 42.059 -0.250 0.000 1.223 134 L HN 0.513 nan 8.230 nan 0.000 0.421 135 T N 2.536 116.831 114.554 -0.431 0.000 2.829 135 T HA 0.573 4.923 4.350 0.000 0.000 0.280 135 T C -0.651 173.760 174.700 -0.483 0.000 0.999 135 T CA -0.332 61.584 62.100 -0.307 0.000 0.983 135 T CB 0.984 69.774 68.868 -0.131 0.000 0.968 135 T HN 0.087 nan 8.240 nan 0.000 0.446 136 F N 1.819 121.744 119.950 -0.042 0.000 2.375 136 F HA 0.502 5.029 4.527 0.000 0.000 0.361 136 F C 0.036 175.710 175.800 -0.209 0.000 1.117 136 F CA -1.074 56.857 58.000 -0.116 0.000 1.037 136 F CB 1.073 39.948 39.000 -0.209 0.000 1.192 136 F HN 0.181 nan 8.300 nan 0.000 0.452 137 V N 4.767 124.702 119.914 0.035 0.000 2.407 137 V HA 0.475 4.595 4.120 0.000 0.000 0.278 137 V C -0.270 175.750 176.094 -0.124 0.000 1.037 137 V CA -0.706 61.554 62.300 -0.066 0.000 0.900 137 V CB 1.587 33.424 31.823 0.022 0.000 0.983 137 V HN 0.478 nan 8.190 nan 0.000 0.459 138 V N 4.569 124.345 119.914 -0.230 0.000 2.444 138 V HA 0.629 4.749 4.120 0.000 0.000 0.294 138 V C 0.096 176.183 176.094 -0.012 0.000 1.022 138 V CA -0.430 61.743 62.300 -0.212 0.000 0.850 138 V CB 2.025 33.581 31.823 -0.446 0.000 0.992 138 V HN 1.008 nan 8.190 nan 0.000 0.426 139 T N 1.782 116.382 114.554 0.076 0.000 2.876 139 T HA 0.917 5.267 4.350 0.000 0.000 0.289 139 T C -0.426 174.405 174.700 0.219 0.000 1.014 139 T CA -0.560 61.667 62.100 0.212 0.000 0.986 139 T CB 2.154 71.078 68.868 0.094 0.000 1.021 139 T HN 1.028 nan 8.240 nan 0.000 0.458 140 A N 2.908 125.871 122.820 0.237 0.000 2.423 140 A HA 0.937 5.257 4.320 0.000 0.000 0.304 140 A C -0.701 176.818 177.584 -0.108 0.000 1.104 140 A CA -1.006 51.007 52.037 -0.040 0.000 0.757 140 A CB 1.381 20.177 19.000 -0.340 0.000 1.313 140 A HN 1.139 nan 8.150 nan 0.000 0.423 141 N N -0.342 118.253 118.700 -0.175 0.000 2.591 141 N HA 0.488 5.229 4.740 0.000 0.000 0.263 141 N C -1.635 173.733 175.510 -0.236 0.000 1.308 141 N CA -0.507 52.428 53.050 -0.191 0.000 0.837 141 N CB 0.849 39.315 38.487 -0.035 0.000 1.548 141 N HN 0.271 nan 8.380 nan 0.000 0.493 142 F N 0.340 120.255 119.950 -0.058 0.000 2.399 142 F HA 0.297 4.824 4.527 0.000 0.000 0.342 142 F C 2.034 177.807 175.800 -0.046 0.000 1.106 142 F CA -0.096 57.862 58.000 -0.070 0.000 1.196 142 F CB 1.341 40.285 39.000 -0.094 0.000 1.163 142 F HN 0.688 nan 8.300 nan 0.000 0.547 143 T N -2.430 112.221 114.554 0.162 0.000 2.969 143 T HA 0.178 4.529 4.350 0.000 0.000 0.250 143 T C 0.128 174.862 174.700 0.056 0.000 1.021 143 T CA -0.230 61.917 62.100 0.078 0.000 1.003 143 T CB -0.224 68.669 68.868 0.042 0.000 1.040 143 T HN 0.548 nan 8.240 nan 0.000 0.492 144 E N 0.863 121.097 120.200 0.055 0.000 2.191 144 E HA 0.396 4.746 4.350 0.000 0.000 0.274 144 E C 0.164 176.745 176.600 -0.032 0.000 0.948 144 E CA -0.754 55.652 56.400 0.009 0.000 0.802 144 E CB 1.606 31.306 29.700 -0.001 0.000 1.137 144 E HN -0.157 nan 8.360 nan 0.000 0.397 145 T N 1.388 115.921 114.554 -0.035 0.000 2.755 145 T HA -0.201 4.149 4.350 0.000 0.000 0.266 145 T C 0.827 175.470 174.700 -0.096 0.000 1.041 145 T CA 1.467 63.534 62.100 -0.056 0.000 1.147 145 T CB -0.412 68.434 68.868 -0.035 0.000 0.847 145 T HN 0.384 nan 8.240 nan 0.000 0.478 146 N N 1.737 120.377 118.700 -0.101 0.000 2.452 146 N HA -0.011 4.729 4.740 0.000 0.000 0.266 146 N C 1.145 176.528 175.510 -0.212 0.000 1.175 146 N CA 0.116 53.095 53.050 -0.119 0.000 0.945 146 N CB 0.174 38.610 38.487 -0.084 0.000 1.063 146 N HN 0.308 nan 8.380 nan 0.000 0.472 147 N N 3.582 122.176 118.700 -0.177 0.000 2.006 147 N HA -0.294 4.446 4.740 0.000 0.000 0.147 147 N C 0.903 176.262 175.510 -0.251 0.000 0.608 147 N CA 2.132 55.071 53.050 -0.185 0.000 0.854 147 N CB -1.304 37.124 38.487 -0.098 0.000 0.873 147 N HN 0.661 nan 8.380 nan 0.000 1.238 148 G N -0.072 108.608 108.800 -0.201 0.000 2.408 148 G HA2 -0.098 3.862 3.960 0.000 0.000 0.955 148 G HA3 -0.098 3.862 3.960 0.000 0.000 0.955 148 G C -0.030 174.795 174.900 -0.126 0.000 1.178 148 G CA 0.970 45.994 45.100 -0.128 0.000 1.504 148 G HN 0.820 nan 8.290 nan 0.000 0.848 149 H N -2.411 116.647 119.070 -0.021 0.000 3.014 149 H HA 0.567 5.123 4.556 0.000 0.000 0.337 149 H C -0.577 174.853 175.328 0.171 0.000 1.320 149 H CA 0.144 56.260 56.048 0.113 0.000 1.128 149 H CB 1.689 31.498 29.762 0.079 0.000 1.862 149 H HN 0.856 nan 8.280 nan 0.000 0.536 150 A N 2.458 125.548 122.820 0.450 0.000 2.401 150 A HA 0.618 4.938 4.320 0.000 0.000 0.310 150 A C -0.888 176.849 177.584 0.254 0.000 1.075 150 A CA -0.636 51.546 52.037 0.242 0.000 0.746 150 A CB 1.207 20.256 19.000 0.081 0.000 1.277 150 A HN 0.443 nan 8.150 nan 0.000 0.425 151 L N 0.749 122.027 121.223 0.092 0.000 2.416 151 L HA 0.308 4.648 4.340 0.000 0.000 0.262 151 L C 0.629 177.502 176.870 0.005 0.000 1.093 151 L CA -0.924 53.944 54.840 0.047 0.000 0.801 151 L CB 0.654 42.718 42.059 0.009 0.000 1.191 151 L HN 0.854 nan 8.230 nan 0.000 0.459 152 N N 1.135 119.845 118.700 0.016 0.000 2.411 152 N HA -0.038 4.702 4.740 0.000 0.000 0.265 152 N C -0.758 174.741 175.510 -0.019 0.000 1.266 152 N CA 0.358 53.422 53.050 0.025 0.000 0.889 152 N CB 0.375 38.907 38.487 0.075 0.000 1.069 152 N HN 0.405 nan 8.380 nan 0.000 0.476 153 Q N 1.134 120.894 119.800 -0.068 0.000 2.293 153 Q HA 0.349 4.689 4.340 0.000 0.000 0.251 153 Q C -0.667 175.272 176.000 -0.102 0.000 0.930 153 Q CA -0.498 55.197 55.803 -0.180 0.000 0.893 153 Q CB 1.304 29.789 28.738 -0.421 0.000 1.215 153 Q HN 0.313 nan 8.270 nan 0.000 0.425 154 V N 3.100 122.910 119.914 -0.174 0.000 2.513 154 V HA 0.336 4.456 4.120 0.000 0.000 0.299 154 V C -1.052 174.959 176.094 -0.139 0.000 1.035 154 V CA -0.717 61.573 62.300 -0.017 0.000 0.889 154 V CB 0.669 32.531 31.823 0.065 0.000 0.988 154 V HN 0.593 nan 8.190 nan 0.000 0.440 155 Y N 2.369 122.774 120.300 0.175 0.000 2.387 155 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 155 Y C 0.256 176.176 175.900 0.034 0.000 1.067 155 Y CA -0.647 57.532 58.100 0.132 0.000 1.114 155 Y CB 1.502 40.080 38.460 0.196 0.000 1.208 155 Y HN 0.550 nan 8.280 nan 0.000 0.458 156 Q N 3.456 123.277 119.800 0.035 0.000 2.348 156 Q HA 0.540 4.880 4.340 0.000 0.000 0.265 156 Q C -1.547 174.425 176.000 -0.047 0.000 0.998 156 Q CA -0.438 55.204 55.803 -0.268 0.000 0.831 156 Q CB 0.793 29.288 28.738 -0.406 0.000 1.251 156 Q HN 0.750 nan 8.270 nan 0.000 0.456 157 I N 5.112 125.601 120.570 -0.135 0.000 2.307 157 I HA 0.279 4.449 4.170 0.000 0.000 0.287 157 I C -0.195 175.893 176.117 -0.048 0.000 1.054 157 I CA -0.284 60.967 61.300 -0.083 0.000 1.218 157 I CB 0.987 38.778 38.000 -0.348 0.000 1.398 157 I HN 0.570 nan 8.210 nan 0.000 0.475 158 M N 6.810 126.457 119.600 0.078 0.000 2.180 158 M HA 0.333 4.813 4.480 0.000 0.000 0.350 158 M C -1.195 175.169 176.300 0.106 0.000 1.125 158 M CA -0.693 54.631 55.300 0.041 0.000 1.031 158 M CB 1.310 33.884 32.600 -0.043 0.000 1.623 158 M HN 0.461 nan 8.290 nan 0.000 0.451 159 Y N 6.050 126.337 120.300 -0.021 0.000 2.486 159 Y HA 0.459 5.009 4.550 0.000 0.000 0.348 159 Y C -1.188 174.688 175.900 -0.039 0.000 1.000 159 Y CA -1.016 57.085 58.100 0.002 0.000 1.253 159 Y CB 0.652 39.130 38.460 0.030 0.000 1.140 159 Y HN 0.438 nan 8.280 nan 0.000 0.526 160 V N 9.408 129.232 119.914 -0.151 0.000 2.334 160 V HA 0.637 4.757 4.120 0.000 0.000 0.281 160 V C -2.815 173.009 176.094 -0.451 0.000 1.016 160 V CA -2.519 59.556 62.300 -0.375 0.000 0.832 160 V CB 1.113 32.786 31.823 -0.250 0.000 0.999 160 V HN 0.653 nan 8.190 nan 0.000 0.439 161 P HA 0.334 nan 4.420 nan 0.000 0.274 161 P C -2.826 174.336 177.300 -0.229 0.000 1.231 161 P CA -1.893 60.902 63.100 -0.508 0.000 0.790 161 P CB -0.282 31.105 31.700 -0.522 0.000 0.951 162 P HA 0.017 nan 4.420 nan 0.000 0.257 162 P C 0.971 178.208 177.300 -0.104 0.000 1.189 162 P CA 1.312 64.347 63.100 -0.108 0.000 0.780 162 P CB -0.553 31.088 31.700 -0.098 0.000 0.772 163 G N 2.259 111.000 108.800 -0.099 0.000 2.428 163 G HA2 -0.067 3.893 3.960 0.000 0.000 0.199 163 G HA3 -0.067 3.893 3.960 0.000 0.000 0.199 163 G C 0.321 175.170 174.900 -0.085 0.000 1.005 163 G CA -0.031 45.020 45.100 -0.082 0.000 0.671 163 G HN 0.805 nan 8.290 nan 0.000 0.485 164 A N 1.646 124.397 122.820 -0.116 0.000 2.386 164 A HA 0.646 4.966 4.320 0.000 0.000 0.248 164 A C -1.764 175.749 177.584 -0.118 0.000 1.082 164 A CA -0.500 51.465 52.037 -0.120 0.000 0.789 164 A CB -0.156 18.741 19.000 -0.171 0.000 1.025 164 A HN 0.226 nan 8.150 nan 0.000 0.490 165 P HA 0.180 nan 4.420 nan 0.000 0.264 165 P C -0.467 176.714 177.300 -0.199 0.000 1.229 165 P CA 0.044 63.079 63.100 -0.108 0.000 0.780 165 P CB 0.098 31.766 31.700 -0.053 0.000 0.808 166 V N 7.247 127.070 119.914 -0.152 0.000 2.572 166 V HA 0.092 4.212 4.120 0.000 0.000 0.291 166 V C -1.642 174.326 176.094 -0.210 0.000 1.039 166 V CA -1.247 60.953 62.300 -0.166 0.000 1.055 166 V CB -0.029 31.755 31.823 -0.066 0.000 0.969 166 V HN 0.523 nan 8.190 nan 0.000 0.482 167 P HA 0.128 nan 4.420 nan 0.000 0.264 167 P C 0.234 177.513 177.300 -0.034 0.000 1.193 167 P CA 0.157 62.999 63.100 -0.430 0.000 0.763 167 P CB 0.726 31.882 31.700 -0.906 0.000 0.810 168 E N 1.164 121.362 120.200 -0.004 0.000 2.364 168 E HA 0.044 4.394 4.350 0.000 0.000 0.196 168 E C 0.155 176.961 176.600 0.344 0.000 0.990 168 E CA 0.544 57.079 56.400 0.225 0.000 0.886 168 E CB 0.314 30.093 29.700 0.131 0.000 0.866 168 E HN 0.337 nan 8.360 nan 0.000 0.493 169 K N -0.059 120.405 120.400 0.105 0.000 2.477 169 K HA 0.080 4.400 4.320 0.000 0.000 0.255 169 K C 0.209 176.762 176.600 -0.079 0.000 0.952 169 K CA -0.660 55.737 56.287 0.184 0.000 0.826 169 K CB 0.799 33.370 32.500 0.118 0.000 1.331 169 K HN 0.069 nan 8.250 nan 0.000 0.437 170 W N 2.774 124.034 121.300 -0.067 0.000 2.387 170 W HA -0.143 4.517 4.660 0.000 0.000 0.272 170 W C 0.013 176.261 176.519 -0.452 0.000 1.224 170 W CA 1.818 58.988 57.345 -0.292 0.000 1.210 170 W CB -0.190 29.222 29.460 -0.080 0.000 1.125 170 W HN 0.594 nan 8.180 nan 0.000 0.572 171 D N 0.472 120.149 120.400 -1.204 0.000 2.501 171 D HA -0.002 4.638 4.640 0.000 0.000 0.224 171 D C 0.068 176.141 176.300 -0.379 0.000 1.202 171 D CA -0.210 53.100 54.000 -1.149 0.000 0.829 171 D CB -0.750 39.118 40.800 -1.552 0.000 1.023 171 D HN 0.085 nan 8.370 nan 0.000 0.499 172 D N 0.015 120.362 120.400 -0.088 0.000 2.414 172 D HA -0.056 4.584 4.640 0.000 0.000 0.251 172 D C 1.599 177.891 176.300 -0.013 0.000 1.252 172 D CA -0.620 53.366 54.000 -0.024 0.000 0.999 172 D CB 0.058 40.825 40.800 -0.054 0.000 1.093 172 D HN 0.139 nan 8.370 nan 0.000 0.515 173 Y N -2.086 118.202 120.300 -0.020 0.000 2.403 173 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 173 Y C 2.148 178.022 175.900 -0.044 0.000 1.143 173 Y CA 1.532 59.619 58.100 -0.022 0.000 1.257 173 Y CB -1.609 36.829 38.460 -0.036 0.000 0.984 173 Y HN 0.399 nan 8.280 nan 0.000 0.550 174 T N -3.633 110.317 114.554 -1.006 0.000 2.915 174 T HA -0.234 4.117 4.350 0.000 0.000 0.269 174 T C 1.181 175.591 174.700 -0.484 0.000 1.071 174 T CA 1.095 62.691 62.100 -0.840 0.000 1.132 174 T CB -1.055 67.234 68.868 -0.966 0.000 0.878 174 T HN 0.603 nan 8.240 nan 0.000 0.479 175 W N 2.085 123.224 121.300 -0.268 0.000 2.721 175 W HA 0.193 4.853 4.660 0.000 0.000 0.245 175 W C 2.482 178.976 176.519 -0.041 0.000 1.276 175 W CA -0.196 57.058 57.345 -0.152 0.000 1.342 175 W CB -0.435 28.924 29.460 -0.168 0.000 1.135 175 W HN 0.351 nan 8.180 nan 0.000 0.654 176 Q N -0.002 119.875 119.800 0.127 0.000 2.234 176 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 176 Q C 1.309 177.379 176.000 0.117 0.000 0.980 176 Q CA 1.827 57.703 55.803 0.122 0.000 0.869 176 Q CB -0.725 28.072 28.738 0.097 0.000 0.912 176 Q HN 0.312 nan 8.270 nan 0.000 0.436 177 T N -1.495 113.100 114.554 0.067 0.000 3.622 177 T HA -0.232 4.119 4.350 0.000 0.000 0.380 177 T C 0.963 175.699 174.700 0.059 0.000 0.764 177 T CA 0.449 62.579 62.100 0.051 0.000 1.908 177 T CB -2.237 66.687 68.868 0.093 0.000 1.771 177 T HN 0.507 nan 8.240 nan 0.000 0.706 178 S N -0.427 115.300 115.700 0.045 0.000 2.419 178 S HA -0.094 4.376 4.470 0.000 0.000 0.233 178 S C 1.855 176.475 174.600 0.033 0.000 1.016 178 S CA 0.992 59.218 58.200 0.043 0.000 0.974 178 S CB -0.125 63.097 63.200 0.035 0.000 0.786 178 S HN 0.767 nan 8.310 nan 0.000 0.492 179 S N 0.925 116.635 115.700 0.016 0.000 2.741 179 S HA 0.273 4.743 4.470 0.000 0.000 0.245 179 S C 0.113 174.713 174.600 -0.001 0.000 1.083 179 S CA -0.597 57.607 58.200 0.008 0.000 0.873 179 S CB -0.212 62.983 63.200 -0.007 0.000 0.814 179 S HN 0.408 nan 8.310 nan 0.000 0.476 180 N N 3.549 122.233 118.700 -0.028 0.000 2.454 180 N HA 0.227 4.967 4.740 0.000 0.000 0.254 180 N C -2.886 172.644 175.510 0.034 0.000 1.228 180 N CA -0.912 52.113 53.050 -0.041 0.000 0.900 180 N CB -0.189 38.239 38.487 -0.099 0.000 1.089 180 N HN 0.174 nan 8.380 nan 0.000 0.449 181 P HA 0.237 nan 4.420 nan 0.000 0.281 181 P C -0.793 176.570 177.300 0.105 0.000 1.252 181 P CA -0.175 62.999 63.100 0.124 0.000 0.778 181 P CB 0.812 32.617 31.700 0.175 0.000 0.895 182 S N 2.447 118.197 115.700 0.084 0.000 2.542 182 S HA 0.595 5.065 4.470 0.000 0.000 0.293 182 S C -0.073 174.517 174.600 -0.016 0.000 1.089 182 S CA -0.622 57.574 58.200 -0.006 0.000 0.961 182 S CB 0.918 64.053 63.200 -0.108 0.000 1.062 182 S HN 0.268 nan 8.310 nan 0.000 0.483 183 I N 2.448 122.944 120.570 -0.124 0.000 2.339 183 I HA 0.361 4.531 4.170 0.000 0.000 0.290 183 I C -1.214 174.812 176.117 -0.151 0.000 0.994 183 I CA -0.390 60.878 61.300 -0.054 0.000 1.191 183 I CB 0.789 38.732 38.000 -0.095 0.000 1.343 183 I HN 0.487 nan 8.210 nan 0.000 0.458 184 F N 6.575 126.588 119.950 0.105 0.000 2.375 184 F HA 0.258 4.785 4.527 0.000 0.000 0.362 184 F C -0.100 175.793 175.800 0.155 0.000 1.129 184 F CA -0.430 57.645 58.000 0.124 0.000 1.154 184 F CB 0.419 39.468 39.000 0.081 0.000 1.205 184 F HN 0.351 nan 8.300 nan 0.000 0.513 185 Y N 2.876 123.301 120.300 0.209 0.000 2.330 185 Y HA 0.432 4.982 4.550 0.000 0.000 0.336 185 Y C -0.053 176.012 175.900 0.275 0.000 1.036 185 Y CA -0.795 57.418 58.100 0.188 0.000 1.125 185 Y CB 1.064 39.583 38.460 0.099 0.000 1.194 185 Y HN 0.439 nan 8.280 nan 0.000 0.469 186 T N 7.311 121.471 114.554 -0.657 0.000 2.771 186 T HA 0.103 4.453 4.350 0.000 0.000 0.291 186 T C -0.983 173.312 174.700 -0.674 0.000 0.954 186 T CA -0.163 61.684 62.100 -0.421 0.000 1.045 186 T CB -0.156 68.584 68.868 -0.212 0.000 0.917 186 T HN 0.560 nan 8.240 nan 0.000 0.484 187 Y N 2.396 122.579 120.300 -0.195 0.000 2.811 187 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 187 Y C 1.476 177.373 175.900 -0.006 0.000 1.247 187 Y CA 1.608 59.740 58.100 0.053 0.000 1.526 187 Y CB 0.036 38.640 38.460 0.240 0.000 1.284 187 Y HN 0.965 nan 8.280 nan 0.000 0.586 188 G N 2.739 111.196 108.800 -0.571 0.000 2.179 188 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 188 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 188 G C 0.302 175.121 174.900 -0.134 0.000 0.977 188 G CA 0.501 45.403 45.100 -0.331 0.000 0.641 188 G HN 1.075 nan 8.290 nan 0.000 0.533 189 T N -1.349 113.130 114.554 -0.125 0.000 2.849 189 T HA 0.772 5.122 4.350 0.000 0.000 0.276 189 T C 0.941 175.698 174.700 0.095 0.000 0.971 189 T CA 0.466 62.540 62.100 -0.043 0.000 0.949 189 T CB 1.563 70.369 68.868 -0.104 0.000 1.093 189 T HN 1.806 nan 8.240 nan 0.000 0.545 190 A N 2.102 124.978 122.820 0.093 0.000 2.565 190 A HA 0.419 4.739 4.320 0.000 0.000 0.237 190 A C -1.981 175.727 177.584 0.206 0.000 1.053 190 A CA -1.010 51.090 52.037 0.106 0.000 0.755 190 A CB -1.243 17.801 19.000 0.073 0.000 0.980 190 A HN 0.755 nan 8.150 nan 0.000 0.506 191 P HA 0.151 nan 4.420 nan 0.000 0.261 191 P C 0.080 177.431 177.300 0.085 0.000 1.173 191 P CA 0.760 63.865 63.100 0.009 0.000 0.760 191 P CB 0.207 31.865 31.700 -0.071 0.000 0.783 192 A N 4.162 127.025 122.820 0.072 0.000 2.425 192 A HA 0.400 4.720 4.320 0.000 0.000 0.242 192 A C 0.465 178.223 177.584 0.289 0.000 1.077 192 A CA 0.135 52.306 52.037 0.223 0.000 0.781 192 A CB -0.034 19.080 19.000 0.190 0.000 1.020 192 A HN 0.659 nan 8.150 nan 0.000 0.494 193 R N 0.700 121.351 120.500 0.252 0.000 2.566 193 R HA 0.558 4.898 4.340 0.000 0.000 0.271 193 R C -1.749 174.665 176.300 0.190 0.000 1.071 193 R CA -0.508 55.714 56.100 0.204 0.000 0.915 193 R CB 1.144 31.501 30.300 0.095 0.000 1.228 193 R HN 0.961 nan 8.270 nan 0.000 0.449 194 I N -0.750 119.938 120.570 0.197 0.000 3.074 194 I HA 0.632 4.802 4.170 0.000 0.000 0.310 194 I C -0.909 175.271 176.117 0.104 0.000 1.153 194 I CA -0.584 60.806 61.300 0.151 0.000 0.993 194 I CB 2.609 40.713 38.000 0.173 0.000 1.237 194 I HN 0.351 nan 8.210 nan 0.000 0.443 195 S N 1.624 117.379 115.700 0.091 0.000 2.578 195 S HA 0.856 5.326 4.470 0.000 0.000 0.301 195 S C -0.825 173.823 174.600 0.081 0.000 1.091 195 S CA -0.685 57.563 58.200 0.080 0.000 1.032 195 S CB 2.076 65.328 63.200 0.087 0.000 1.064 195 S HN 0.556 nan 8.310 nan 0.000 0.508 196 V N 3.604 123.564 119.914 0.077 0.000 2.789 196 V HA 0.522 4.642 4.120 0.000 0.000 0.311 196 V C -2.199 173.952 176.094 0.095 0.000 1.073 196 V CA -2.020 60.319 62.300 0.066 0.000 0.921 196 V CB 2.347 34.178 31.823 0.013 0.000 1.009 196 V HN 0.658 nan 8.190 nan 0.000 0.426 197 P HA 0.113 nan 4.420 nan 0.000 0.293 197 P C -1.062 176.298 177.300 0.101 0.000 1.298 197 P CA -0.285 62.883 63.100 0.112 0.000 0.757 197 P CB 0.339 32.090 31.700 0.086 0.000 1.262 198 Y N 1.080 121.385 120.300 0.008 0.000 2.637 198 Y HA 0.211 4.762 4.550 0.000 0.000 0.350 198 Y C 0.844 176.702 175.900 -0.069 0.000 1.069 198 Y CA -0.289 57.751 58.100 -0.101 0.000 1.397 198 Y CB -0.396 37.957 38.460 -0.178 0.000 1.163 198 Y HN 0.064 nan 8.280 nan 0.000 0.527 199 V N 3.654 123.221 119.914 -0.579 0.000 3.444 199 V HA 0.470 4.590 4.120 0.000 0.000 0.308 199 V C 1.016 176.863 176.094 -0.412 0.000 1.371 199 V CA 0.115 62.197 62.300 -0.363 0.000 1.141 199 V CB -0.772 31.013 31.823 -0.063 0.000 1.037 199 V HN 0.884 nan 8.190 nan 0.000 0.433 200 G N 1.269 109.472 108.800 -0.995 0.000 2.491 200 G HA2 0.343 4.303 3.960 0.000 0.000 0.238 200 G HA3 0.343 4.303 3.960 0.000 0.000 0.238 200 G C 0.717 175.488 174.900 -0.214 0.000 1.277 200 G CA 0.090 44.935 45.100 -0.425 0.000 0.851 200 G HN 0.760 nan 8.290 nan 0.000 0.573 201 I N -0.938 119.600 120.570 -0.053 0.000 3.564 201 I HA 0.226 4.396 4.170 0.000 0.000 0.294 201 I C 0.654 176.757 176.117 -0.023 0.000 1.289 201 I CA -0.094 61.178 61.300 -0.046 0.000 1.325 201 I CB -0.101 37.866 38.000 -0.056 0.000 1.039 201 I HN 0.120 nan 8.210 nan 0.000 0.474 202 S N 0.912 116.619 115.700 0.012 0.000 2.739 202 S HA 0.334 4.804 4.470 0.000 0.000 0.306 202 S C 0.477 175.106 174.600 0.048 0.000 1.115 202 S CA -0.598 57.608 58.200 0.010 0.000 0.985 202 S CB 1.661 64.863 63.200 0.003 0.000 1.133 202 S HN 0.262 nan 8.310 nan 0.000 0.541 203 N N 0.701 119.360 118.700 -0.067 0.000 2.512 203 N HA 0.282 5.022 4.740 0.000 0.000 0.183 203 N C -0.042 175.276 175.510 -0.319 0.000 1.073 203 N CA 0.557 53.520 53.050 -0.145 0.000 0.911 203 N CB 0.132 38.483 38.487 -0.225 0.000 0.964 203 N HN 0.571 nan 8.380 nan 0.000 0.447 204 A N -0.756 121.913 122.820 -0.252 0.000 2.606 204 A HA 0.505 4.825 4.320 0.000 0.000 0.293 204 A C -1.614 176.000 177.584 0.051 0.000 1.082 204 A CA -0.725 51.134 52.037 -0.296 0.000 0.685 204 A CB 0.540 19.300 19.000 -0.399 0.000 1.284 204 A HN 0.028 nan 8.150 nan 0.000 0.408 205 Y N 1.100 121.565 120.300 0.275 0.000 2.526 205 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 205 Y C 1.002 177.116 175.900 0.357 0.000 1.156 205 Y CA 0.128 58.435 58.100 0.345 0.000 1.419 205 Y CB 0.779 39.466 38.460 0.379 0.000 1.250 205 Y HN 0.450 nan 8.280 nan 0.000 0.540 206 S N 3.719 119.735 115.700 0.527 0.000 2.399 206 S HA 0.121 4.591 4.470 0.000 0.000 0.301 206 S C 0.712 175.564 174.600 0.419 0.000 1.093 206 S CA -0.625 57.868 58.200 0.488 0.000 1.077 206 S CB -0.208 63.248 63.200 0.426 0.000 0.980 206 S HN 0.746 nan 8.310 nan 0.000 0.494 207 H N 1.793 121.024 119.070 0.269 0.000 2.491 207 H HA 0.057 4.613 4.556 0.000 0.000 0.290 207 H C -0.546 174.492 175.328 -0.484 0.000 1.050 207 H CA 0.626 56.690 56.048 0.027 0.000 1.309 207 H CB 0.171 30.002 29.762 0.115 0.000 1.392 207 H HN 0.421 nan 8.280 nan 0.000 0.554 208 F N -0.349 119.731 119.950 0.216 0.000 2.561 208 F HA 0.194 4.721 4.527 0.000 0.000 0.313 208 F C -0.948 174.943 175.800 0.151 0.000 1.126 208 F CA -1.218 56.857 58.000 0.125 0.000 0.918 208 F CB 1.529 40.560 39.000 0.053 0.000 1.199 208 F HN -0.104 nan 8.300 nan 0.000 0.444 209 Y N 2.959 123.308 120.300 0.081 0.000 2.526 209 Y HA 0.350 4.900 4.550 0.000 0.000 0.328 209 Y C -0.370 175.465 175.900 -0.109 0.000 0.995 209 Y CA -1.536 56.570 58.100 0.011 0.000 1.304 209 Y CB 0.630 39.064 38.460 -0.043 0.000 1.096 209 Y HN 0.575 nan 8.280 nan 0.000 0.499 210 D N 3.909 124.112 120.400 -0.329 0.000 2.600 210 D HA 0.439 5.079 4.640 0.000 0.000 0.226 210 D C 0.169 176.122 176.300 -0.578 0.000 1.119 210 D CA 0.981 54.758 54.000 -0.373 0.000 1.051 210 D CB -0.374 40.373 40.800 -0.088 0.000 1.106 210 D HN 0.835 nan 8.370 nan 0.000 0.491 211 G N 0.380 108.575 108.800 -1.007 0.000 2.489 211 G HA2 0.467 4.427 3.960 0.000 0.000 0.305 211 G HA3 0.467 4.427 3.960 0.000 0.000 0.305 211 G C -1.522 172.977 174.900 -0.668 0.000 1.311 211 G CA -0.829 43.809 45.100 -0.771 0.000 0.813 211 G HN 0.128 nan 8.290 nan 0.000 0.480 212 F N -0.185 119.774 119.950 0.016 0.000 2.579 212 F HA 0.542 5.069 4.527 0.000 0.000 0.324 212 F C 1.508 177.461 175.800 0.255 0.000 1.058 212 F CA -0.109 57.993 58.000 0.171 0.000 0.944 212 F CB 2.534 41.605 39.000 0.119 0.000 1.245 212 F HN 0.479 nan 8.300 nan 0.000 0.477 213 S N -0.543 115.371 115.700 0.357 0.000 2.528 213 S HA 0.222 4.692 4.470 0.000 0.000 0.219 213 S C 0.106 174.805 174.600 0.165 0.000 0.985 213 S CA 0.143 58.463 58.200 0.199 0.000 0.914 213 S CB -0.376 62.875 63.200 0.085 0.000 0.776 213 S HN 0.549 nan 8.310 nan 0.000 0.526 214 K N 1.079 121.595 120.400 0.194 0.000 2.422 214 K HA 0.568 4.888 4.320 0.000 0.000 0.251 214 K C -1.533 175.100 176.600 0.054 0.000 0.933 214 K CA -0.822 55.525 56.287 0.100 0.000 0.798 214 K CB 2.585 35.121 32.500 0.059 0.000 1.238 214 K HN -0.040 nan 8.250 nan 0.000 0.428 215 V N 3.633 123.562 119.914 0.024 0.000 2.432 215 V HA 0.191 4.311 4.120 0.000 0.000 0.271 215 V C -2.102 173.965 176.094 -0.046 0.000 1.046 215 V CA -1.756 60.532 62.300 -0.020 0.000 0.945 215 V CB 0.510 32.331 31.823 -0.003 0.000 0.992 215 V HN 0.640 nan 8.190 nan 0.000 0.471 216 P HA 0.332 nan 4.420 nan 0.000 0.276 216 P C -0.657 176.612 177.300 -0.051 0.000 1.253 216 P CA -0.110 62.946 63.100 -0.073 0.000 0.766 216 P CB 0.568 32.206 31.700 -0.104 0.000 0.845 217 L N 3.716 124.919 121.223 -0.033 0.000 2.334 217 L HA 0.285 4.625 4.340 0.000 0.000 0.277 217 L C 1.774 178.630 176.870 -0.024 0.000 1.075 217 L CA -0.620 54.205 54.840 -0.025 0.000 0.804 217 L CB 0.856 42.905 42.059 -0.016 0.000 1.174 217 L HN 0.296 nan 8.230 nan 0.000 0.438 218 K N 0.504 120.891 120.400 -0.021 0.000 2.103 218 K HA -0.186 4.134 4.320 0.000 0.000 0.207 218 K C 1.213 177.804 176.600 -0.015 0.000 1.048 218 K CA 1.375 57.651 56.287 -0.019 0.000 0.930 218 K CB -0.025 32.465 32.500 -0.016 0.000 0.716 218 K HN 0.601 nan 8.250 nan 0.000 0.444 219 D N 0.983 121.376 120.400 -0.012 0.000 2.371 219 D HA -0.089 4.552 4.640 0.000 0.000 0.234 219 D C -0.006 176.288 176.300 -0.010 0.000 1.049 219 D CA 0.401 54.395 54.000 -0.010 0.000 0.907 219 D CB 0.322 41.117 40.800 -0.008 0.000 0.891 219 D HN 0.240 nan 8.370 nan 0.000 0.531 220 Q N 0.154 119.947 119.800 -0.012 0.000 2.413 220 Q HA 0.291 4.631 4.340 0.000 0.000 0.276 220 Q C -0.641 175.351 176.000 -0.013 0.000 1.099 220 Q CA -0.750 55.046 55.803 -0.011 0.000 0.814 220 Q CB 1.881 30.611 28.738 -0.012 0.000 1.379 220 Q HN 0.053 nan 8.270 nan 0.000 0.436 221 S N 1.083 116.777 115.700 -0.010 0.000 2.579 221 S HA 0.286 4.756 4.470 0.000 0.000 0.275 221 S C 1.108 175.700 174.600 -0.013 0.000 1.345 221 S CA 0.099 58.293 58.200 -0.010 0.000 1.031 221 S CB 1.230 64.425 63.200 -0.007 0.000 0.892 221 S HN 0.777 nan 8.310 nan 0.000 0.529 222 A N 2.952 125.763 122.820 -0.014 0.000 1.917 222 A HA 0.007 4.327 4.320 0.000 0.000 0.219 222 A C 2.449 180.025 177.584 -0.013 0.000 1.182 222 A CA 2.152 54.178 52.037 -0.018 0.000 0.633 222 A CB -1.743 17.248 19.000 -0.016 0.000 0.819 222 A HN 1.457 nan 8.150 nan 0.000 0.448 223 A N -0.947 121.870 122.820 -0.006 0.000 1.908 223 A HA -0.054 4.267 4.320 0.000 0.000 0.218 223 A C 1.997 179.581 177.584 -0.000 0.000 1.181 223 A CA 1.782 53.819 52.037 -0.001 0.000 0.627 223 A CB -0.511 18.490 19.000 0.001 0.000 0.818 223 A HN 0.421 nan 8.150 nan 0.000 0.445 224 L N -0.496 120.725 121.223 -0.004 0.000 2.201 224 L HA -0.014 4.326 4.340 0.000 0.000 0.212 224 L C 2.355 179.223 176.870 -0.005 0.000 1.105 224 L CA 1.760 56.598 54.840 -0.003 0.000 0.775 224 L CB -1.115 40.941 42.059 -0.005 0.000 0.913 224 L HN 0.409 nan 8.230 nan 0.000 0.440 225 G N -2.284 106.508 108.800 -0.013 0.000 3.088 225 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 225 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 225 G C 0.280 175.167 174.900 -0.022 0.000 1.159 225 G CA -0.212 44.876 45.100 -0.020 0.000 0.760 225 G HN 0.221 nan 8.290 nan 0.000 0.550 226 D N 1.051 121.448 120.400 -0.005 0.000 2.304 226 D HA 0.504 5.144 4.640 0.000 0.000 0.247 226 D C 0.162 176.499 176.300 0.061 0.000 1.089 226 D CA 0.225 54.233 54.000 0.013 0.000 0.910 226 D CB 1.418 42.229 40.800 0.019 0.000 1.199 226 D HN 0.223 nan 8.370 nan 0.000 0.426 227 S N 1.372 117.150 115.700 0.130 0.000 2.552 227 S HA 0.397 4.867 4.470 0.000 0.000 0.272 227 S C -0.661 174.130 174.600 0.317 0.000 1.150 227 S CA -1.053 57.266 58.200 0.198 0.000 0.849 227 S CB 0.335 63.668 63.200 0.222 0.000 1.113 227 S HN 0.355 nan 8.310 nan 0.000 0.458 228 L N 2.442 123.790 121.223 0.209 0.000 2.485 228 L HA 0.220 4.560 4.340 0.000 0.000 0.275 228 L C 0.021 176.957 176.870 0.110 0.000 1.207 228 L CA -0.545 54.403 54.840 0.180 0.000 0.855 228 L CB 0.089 42.190 42.059 0.070 0.000 1.114 228 L HN 0.826 nan 8.230 nan 0.000 0.485 229 Y N 2.375 122.624 120.300 -0.085 0.000 2.569 229 Y HA 0.304 4.854 4.550 0.000 0.000 0.332 229 Y C 1.087 176.788 175.900 -0.330 0.000 1.120 229 Y CA 0.599 58.390 58.100 -0.516 0.000 1.416 229 Y CB 0.529 38.810 38.460 -0.299 0.000 1.210 229 Y HN 0.777 nan 8.280 nan 0.000 0.528 230 G N 3.375 111.534 108.800 -1.068 0.000 2.176 230 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 230 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 230 G C 0.050 174.870 174.900 -0.134 0.000 0.979 230 G CA -0.036 44.646 45.100 -0.696 0.000 0.641 230 G HN 1.293 nan 8.290 nan 0.000 0.530 231 A N -0.073 122.687 122.820 -0.100 0.000 2.301 231 A HA 0.962 5.282 4.320 0.000 0.000 0.298 231 A C 0.913 178.470 177.584 -0.045 0.000 1.185 231 A CA 0.824 52.828 52.037 -0.055 0.000 0.830 231 A CB 1.099 20.062 19.000 -0.061 0.000 1.112 231 A HN 1.703 nan 8.150 nan 0.000 0.508 232 A N 1.744 124.434 122.820 -0.216 0.000 3.152 232 A HA 0.506 4.826 4.320 0.000 0.000 0.206 232 A C 0.958 178.401 177.584 -0.236 0.000 2.224 232 A CA 0.654 52.476 52.037 -0.359 0.000 1.378 232 A CB -0.742 17.881 19.000 -0.628 0.000 1.222 232 A HN 1.292 nan 8.150 nan 0.000 0.419 233 S N 1.125 116.666 115.700 -0.266 0.000 2.701 233 S HA 0.360 4.830 4.470 0.000 0.000 0.317 233 S C 0.953 175.432 174.600 -0.200 0.000 1.149 233 S CA -0.317 57.751 58.200 -0.219 0.000 1.052 233 S CB 0.058 63.106 63.200 -0.252 0.000 1.257 233 S HN 0.450 nan 8.310 nan 0.000 0.532 234 L N 0.722 121.860 121.223 -0.142 0.000 2.318 234 L HA -0.275 4.065 4.340 0.000 0.000 0.227 234 L C 1.231 178.017 176.870 -0.141 0.000 1.110 234 L CA 1.533 56.300 54.840 -0.121 0.000 0.840 234 L CB -0.404 41.606 42.059 -0.083 0.000 0.913 234 L HN 0.612 nan 8.230 nan 0.000 0.451 235 N N -0.391 118.214 118.700 -0.158 0.000 2.904 235 N HA 0.057 4.797 4.740 0.000 0.000 0.257 235 N C 0.350 175.712 175.510 -0.246 0.000 1.363 235 N CA -0.148 52.800 53.050 -0.169 0.000 0.856 235 N CB 0.616 39.028 38.487 -0.125 0.000 1.166 235 N HN 0.022 nan 8.380 nan 0.000 0.499 236 D N 0.985 121.166 120.400 -0.364 0.000 2.103 236 D HA -0.144 4.496 4.640 0.000 0.000 0.190 236 D C 0.408 176.192 176.300 -0.861 0.000 0.997 236 D CA 1.676 55.255 54.000 -0.702 0.000 0.833 236 D CB 0.219 40.508 40.800 -0.852 0.000 0.961 236 D HN 0.468 nan 8.370 nan 0.000 0.447 237 F N -1.181 118.711 119.950 -0.098 0.000 2.781 237 F HA 0.410 4.937 4.527 0.000 0.000 0.322 237 F C 1.246 177.078 175.800 0.053 0.000 1.108 237 F CA 0.243 58.222 58.000 -0.036 0.000 1.179 237 F CB 0.890 39.837 39.000 -0.088 0.000 1.072 237 F HN 0.109 nan 8.300 nan 0.000 0.545 238 G N 1.894 110.751 108.800 0.096 0.000 2.632 238 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 238 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 238 G C -0.699 174.234 174.900 0.055 0.000 1.341 238 G CA -0.404 44.741 45.100 0.075 0.000 0.880 238 G HN 0.529 nan 8.290 nan 0.000 0.566 239 I N -2.764 117.858 120.570 0.087 0.000 2.892 239 I HA 0.848 5.018 4.170 0.000 0.000 0.306 239 I C -0.189 176.052 176.117 0.208 0.000 1.078 239 I CA -1.480 59.852 61.300 0.054 0.000 1.032 239 I CB 2.088 40.098 38.000 0.016 0.000 1.229 239 I HN 0.618 nan 8.210 nan 0.000 0.435 240 L N 4.091 125.461 121.223 0.245 0.000 2.307 240 L HA 0.799 5.139 4.340 0.000 0.000 0.284 240 L C -0.007 177.028 176.870 0.275 0.000 1.023 240 L CA -0.758 54.270 54.840 0.314 0.000 0.810 240 L CB 1.703 44.024 42.059 0.436 0.000 1.231 240 L HN 0.879 nan 8.230 nan 0.000 0.423 241 A N 4.178 127.125 122.820 0.212 0.000 2.303 241 A HA 0.759 5.079 4.320 0.000 0.000 0.320 241 A C -0.705 177.146 177.584 0.445 0.000 1.192 241 A CA -0.454 51.754 52.037 0.285 0.000 0.821 241 A CB 1.319 20.326 19.000 0.012 0.000 1.188 241 A HN 0.417 nan 8.150 nan 0.000 0.492 242 V N 3.469 123.696 119.914 0.523 0.000 2.604 242 V HA 0.764 4.884 4.120 0.000 0.000 0.305 242 V C 0.043 176.388 176.094 0.418 0.000 1.043 242 V CA -0.628 61.922 62.300 0.416 0.000 0.888 242 V CB 1.721 33.701 31.823 0.262 0.000 0.995 242 V HN 1.130 nan 8.190 nan 0.000 0.429 243 R N 2.386 122.987 120.500 0.168 0.000 2.774 243 R HA 0.828 5.168 4.340 0.000 0.000 0.272 243 R C -1.895 174.395 176.300 -0.017 0.000 1.000 243 R CA -0.855 55.245 56.100 0.000 0.000 0.906 243 R CB 1.940 31.937 30.300 -0.505 0.000 1.227 243 R HN 0.301 nan 8.270 nan 0.000 0.468 244 V N 2.781 122.648 119.914 -0.077 0.000 2.432 244 V HA 0.054 4.174 4.120 0.000 0.000 0.271 244 V C 1.183 177.199 176.094 -0.130 0.000 1.046 244 V CA -0.323 61.820 62.300 -0.262 0.000 0.945 244 V CB 1.465 33.089 31.823 -0.332 0.000 0.992 244 V HN 0.737 nan 8.190 nan 0.000 0.471 245 V N 4.251 124.114 119.914 -0.084 0.000 2.719 245 V HA -0.076 4.044 4.120 0.000 0.000 0.252 245 V C 1.071 177.251 176.094 0.143 0.000 1.065 245 V CA 0.690 63.043 62.300 0.090 0.000 1.086 245 V CB -0.763 31.132 31.823 0.120 0.000 0.700 245 V HN 0.938 nan 8.190 nan 0.000 0.467 246 N N 1.229 119.912 118.700 -0.028 0.000 2.374 246 N HA 0.036 4.776 4.740 0.000 0.000 0.241 246 N C -0.249 175.221 175.510 -0.067 0.000 1.262 246 N CA 0.229 53.252 53.050 -0.046 0.000 0.880 246 N CB 0.044 38.457 38.487 -0.123 0.000 1.105 246 N HN 0.250 nan 8.380 nan 0.000 0.438 247 D N -0.286 120.105 120.400 -0.015 0.000 2.371 247 D HA 0.041 4.681 4.640 0.000 0.000 0.242 247 D C 0.205 176.408 176.300 -0.162 0.000 1.218 247 D CA -0.133 53.842 54.000 -0.043 0.000 0.945 247 D CB 0.225 41.031 40.800 0.010 0.000 1.137 247 D HN 0.647 nan 8.370 nan 0.000 0.464 248 H N -0.958 117.996 119.070 -0.192 0.000 2.707 248 H HA 0.238 4.794 4.556 0.000 0.000 0.359 248 H C 0.037 175.313 175.328 -0.087 0.000 1.113 248 H CA -0.451 55.495 56.048 -0.170 0.000 1.422 248 H CB 0.474 30.130 29.762 -0.178 0.000 1.443 248 H HN 0.060 nan 8.280 nan 0.000 0.591 249 N N 2.903 121.553 118.700 -0.085 0.000 2.463 249 N HA 0.075 4.815 4.740 0.000 0.000 0.270 249 N C -1.559 173.980 175.510 0.049 0.000 1.205 249 N CA -1.692 51.323 53.050 -0.058 0.000 0.974 249 N CB 1.033 39.523 38.487 0.004 0.000 1.197 249 N HN 0.571 nan 8.380 nan 0.000 0.504 250 P HA -0.049 nan 4.420 nan 0.000 0.216 250 P C -0.018 177.319 177.300 0.061 0.000 1.150 250 P CA 1.330 64.469 63.100 0.066 0.000 0.837 250 P CB 0.135 31.853 31.700 0.030 0.000 0.786 251 T N 1.068 115.656 114.554 0.056 0.000 2.856 251 T HA 0.198 4.548 4.350 0.000 0.000 0.292 251 T C 0.174 174.929 174.700 0.091 0.000 0.980 251 T CA -0.504 61.636 62.100 0.065 0.000 1.091 251 T CB 0.624 69.537 68.868 0.074 0.000 0.936 251 T HN -0.053 nan 8.240 nan 0.000 0.503 252 K N 2.014 122.461 120.400 0.079 0.000 2.322 252 K HA 0.448 4.768 4.320 0.000 0.000 0.283 252 K C -0.802 175.840 176.600 0.070 0.000 1.042 252 K CA -0.430 55.889 56.287 0.053 0.000 0.958 252 K CB 0.793 33.309 32.500 0.026 0.000 0.984 252 K HN 0.266 nan 8.250 nan 0.000 0.473 253 V N 3.041 122.943 119.914 -0.021 0.000 2.444 253 V HA 0.205 4.325 4.120 0.000 0.000 0.294 253 V C -0.298 175.740 176.094 -0.093 0.000 1.022 253 V CA -0.764 61.466 62.300 -0.116 0.000 0.850 253 V CB 2.003 33.682 31.823 -0.240 0.000 0.992 253 V HN 0.771 nan 8.190 nan 0.000 0.426 254 T N 3.660 118.168 114.554 -0.076 0.000 2.829 254 T HA 0.606 4.956 4.350 0.000 0.000 0.282 254 T C -0.129 174.558 174.700 -0.022 0.000 0.990 254 T CA -0.365 61.714 62.100 -0.036 0.000 1.028 254 T CB 1.418 70.276 68.868 -0.017 0.000 0.951 254 T HN 0.681 nan 8.240 nan 0.000 0.460 255 S N 2.328 118.049 115.700 0.035 0.000 2.568 255 S HA 0.633 5.103 4.470 0.000 0.000 0.293 255 S C -0.713 173.920 174.600 0.056 0.000 1.089 255 S CA -1.087 57.160 58.200 0.079 0.000 0.945 255 S CB 1.833 65.180 63.200 0.245 0.000 1.077 255 S HN 0.513 nan 8.310 nan 0.000 0.485 256 K N 1.004 121.418 120.400 0.023 0.000 2.378 256 K HA 0.577 4.897 4.320 0.000 0.000 0.252 256 K C -1.556 175.011 176.600 -0.056 0.000 0.931 256 K CA -0.572 55.708 56.287 -0.013 0.000 0.794 256 K CB 1.516 34.005 32.500 -0.019 0.000 1.181 256 K HN 0.365 nan 8.250 nan 0.000 0.425 257 I N 3.087 123.615 120.570 -0.069 0.000 2.354 257 I HA 0.280 4.450 4.170 0.000 0.000 0.286 257 I C -0.137 175.917 176.117 -0.106 0.000 1.007 257 I CA -0.306 60.941 61.300 -0.089 0.000 1.167 257 I CB 1.222 39.190 38.000 -0.052 0.000 1.320 257 I HN 0.276 nan 8.210 nan 0.000 0.458 258 R N 4.735 125.177 120.500 -0.098 0.000 2.265 258 R HA 0.586 4.926 4.340 0.000 0.000 0.314 258 R C -0.922 175.191 176.300 -0.311 0.000 1.053 258 R CA -0.625 55.348 56.100 -0.212 0.000 0.931 258 R CB 1.330 31.583 30.300 -0.078 0.000 1.024 258 R HN 0.324 nan 8.270 nan 0.000 0.457 259 V N 5.196 124.770 119.914 -0.567 0.000 2.370 259 V HA 0.246 4.366 4.120 0.000 0.000 0.279 259 V C -0.783 174.808 176.094 -0.839 0.000 1.029 259 V CA -0.637 61.288 62.300 -0.625 0.000 0.870 259 V CB 0.736 32.222 31.823 -0.562 0.000 0.984 259 V HN 0.581 nan 8.190 nan 0.000 0.451 260 Y N 4.747 124.807 120.300 -0.400 0.000 2.331 260 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 260 Y C -0.027 175.708 175.900 -0.275 0.000 0.992 260 Y CA -0.580 57.349 58.100 -0.285 0.000 1.121 260 Y CB 1.695 40.011 38.460 -0.241 0.000 1.184 260 Y HN 0.492 nan 8.280 nan 0.000 0.469 261 L N 4.928 126.088 121.223 -0.105 0.000 2.313 261 L HA 0.555 4.895 4.340 0.000 0.000 0.283 261 L C -0.879 175.931 176.870 -0.100 0.000 1.013 261 L CA -0.737 54.042 54.840 -0.102 0.000 0.816 261 L CB 1.091 43.102 42.059 -0.080 0.000 1.236 261 L HN 0.619 nan 8.230 nan 0.000 0.419 262 K N 6.913 127.247 120.400 -0.111 0.000 2.413 262 K HA 0.547 4.867 4.320 0.000 0.000 0.257 262 K C -2.619 173.861 176.600 -0.200 0.000 0.946 262 K CA -1.889 54.316 56.287 -0.137 0.000 0.823 262 K CB 1.882 34.321 32.500 -0.102 0.000 1.109 262 K HN 0.228 nan 8.250 nan 0.000 0.427 263 P HA 0.147 nan 4.420 nan 0.000 0.277 263 P C -1.402 175.757 177.300 -0.234 0.000 1.354 263 P CA -0.306 62.463 63.100 -0.551 0.000 0.891 263 P CB 0.417 31.373 31.700 -1.239 0.000 1.058 264 K N 1.449 121.772 120.400 -0.129 0.000 2.087 264 K HA 0.315 4.635 4.320 0.000 0.000 0.255 264 K C 0.149 176.679 176.600 -0.117 0.000 0.988 264 K CA -0.763 55.378 56.287 -0.242 0.000 0.915 264 K CB 0.047 32.194 32.500 -0.588 0.000 1.043 264 K HN 0.460 nan 8.250 nan 0.000 0.457 265 H N -0.708 118.405 119.070 0.071 0.000 2.677 265 H HA -0.197 4.359 4.556 0.000 0.000 0.321 265 H C -0.599 174.776 175.328 0.079 0.000 1.171 265 H CA -0.024 56.064 56.048 0.067 0.000 1.139 265 H CB -1.446 28.361 29.762 0.075 0.000 1.515 265 H HN 0.446 nan 8.280 nan 0.000 0.423 266 I N 0.903 121.550 120.570 0.128 0.000 2.428 266 I HA 0.368 4.538 4.170 0.000 0.000 0.296 266 I C 0.151 176.244 176.117 -0.040 0.000 0.985 266 I CA -0.645 60.702 61.300 0.080 0.000 1.260 266 I CB 0.616 38.601 38.000 -0.026 0.000 1.389 266 I HN 0.259 nan 8.210 nan 0.000 0.484 267 R N 6.260 126.698 120.500 -0.103 0.000 2.686 267 R HA 0.682 5.022 4.340 0.000 0.000 0.286 267 R C -1.394 174.609 176.300 -0.496 0.000 0.969 267 R CA -0.770 55.099 56.100 -0.386 0.000 0.898 267 R CB 2.325 32.316 30.300 -0.515 0.000 1.183 267 R HN 0.512 nan 8.270 nan 0.000 0.456 268 V N -1.535 117.938 119.914 -0.735 0.000 2.962 268 V HA 0.716 4.836 4.120 0.000 0.000 0.313 268 V C -1.061 174.714 176.094 -0.532 0.000 1.099 268 V CA -0.954 61.033 62.300 -0.521 0.000 0.971 268 V CB 2.470 33.792 31.823 -0.836 0.000 1.028 268 V HN 0.700 nan 8.190 nan 0.000 0.430 269 W N 0.021 121.382 121.300 0.101 0.000 2.950 269 W HA 0.560 5.220 4.660 0.000 0.000 0.340 269 W C -0.700 176.010 176.519 0.319 0.000 1.139 269 W CA -0.737 56.738 57.345 0.217 0.000 1.188 269 W CB 1.899 31.517 29.460 0.263 0.000 1.426 269 W HN 1.149 nan 8.180 nan 0.000 0.531 270 C N 2.456 122.062 119.300 0.509 0.000 2.091 270 C HA -0.168 4.292 4.460 0.000 0.000 0.237 270 C C -1.916 173.258 174.990 0.307 0.000 0.957 270 C CA -1.250 57.974 59.018 0.344 0.000 2.999 270 C CB -2.457 25.438 27.740 0.259 0.000 1.741 270 C HN 0.139 nan 8.230 nan 0.000 0.308 271 P HA 0.435 nan 4.420 nan 0.000 0.269 271 P C 0.064 177.378 177.300 0.023 0.000 1.215 271 P CA 0.560 63.747 63.100 0.144 0.000 0.780 271 P CB 0.591 32.370 31.700 0.132 0.000 0.898 272 R N 1.695 122.153 120.500 -0.070 0.000 2.725 272 R HA 0.483 4.823 4.340 0.000 0.000 0.277 272 R C -2.502 173.701 176.300 -0.161 0.000 0.987 272 R CA -2.189 53.840 56.100 -0.119 0.000 0.901 272 R CB 1.147 31.346 30.300 -0.168 0.000 1.207 272 R HN 0.323 nan 8.270 nan 0.000 0.463 273 P HA 0.039 nan 4.420 nan 0.000 0.264 273 P C -2.355 174.758 177.300 -0.311 0.000 1.183 273 P CA -0.825 62.160 63.100 -0.192 0.000 0.763 273 P CB -0.205 31.418 31.700 -0.129 0.000 0.807 274 P HA 0.205 nan 4.420 nan 0.000 0.274 274 P C -0.128 176.998 177.300 -0.290 0.000 1.246 274 P CA -0.476 62.247 63.100 -0.627 0.000 0.795 274 P CB 0.473 31.660 31.700 -0.856 0.000 1.006 275 R N 1.101 121.473 120.500 -0.213 0.000 2.480 275 R HA 0.242 4.582 4.340 0.000 0.000 0.303 275 R C 0.815 176.996 176.300 -0.199 0.000 0.985 275 R CA 0.670 56.646 56.100 -0.206 0.000 1.051 275 R CB -0.738 29.329 30.300 -0.387 0.000 0.935 275 R HN 0.558 nan 8.270 nan 0.000 0.410 276 A N 4.166 126.894 122.820 -0.154 0.000 2.229 276 A HA 0.214 4.534 4.320 0.000 0.000 0.211 276 A C -0.017 177.498 177.584 -0.115 0.000 1.193 276 A CA 0.514 52.478 52.037 -0.121 0.000 0.879 276 A CB 0.227 19.169 19.000 -0.098 0.000 0.911 276 A HN 0.522 nan 8.150 nan 0.000 0.492 277 V N -3.767 116.072 119.914 -0.125 0.000 2.864 277 V HA 0.860 4.980 4.120 0.000 0.000 0.314 277 V C 0.284 176.306 176.094 -0.121 0.000 1.073 277 V CA -1.205 61.033 62.300 -0.102 0.000 0.956 277 V CB 0.775 32.543 31.823 -0.091 0.000 1.023 277 V HN 0.745 nan 8.190 nan 0.000 0.435 278 A N 2.077 124.858 122.820 -0.065 0.000 2.603 278 A HA 0.274 4.594 4.320 0.000 0.000 0.235 278 A C -0.227 177.380 177.584 0.038 0.000 1.035 278 A CA 0.351 52.375 52.037 -0.022 0.000 0.755 278 A CB -0.720 18.312 19.000 0.054 0.000 0.954 278 A HN 0.863 nan 8.150 nan 0.000 0.511 279 Y N 0.277 120.660 120.300 0.139 0.000 2.597 279 Y HA 0.194 4.744 4.550 0.000 0.000 0.336 279 Y C 0.167 176.209 175.900 0.237 0.000 1.216 279 Y CA 1.548 59.747 58.100 0.165 0.000 1.463 279 Y CB 0.265 38.796 38.460 0.118 0.000 1.303 279 Y HN 0.578 nan 8.280 nan 0.000 0.576 280 Y N 2.167 122.622 120.300 0.258 0.000 2.544 280 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 280 Y C 0.059 176.028 175.900 0.115 0.000 1.089 280 Y CA -0.117 58.075 58.100 0.152 0.000 1.230 280 Y CB 0.474 39.013 38.460 0.132 0.000 1.101 280 Y HN 0.837 nan 8.280 nan 0.000 0.641 281 G N 4.435 113.171 108.800 -0.107 0.000 2.710 281 G HA2 -0.185 3.775 3.960 0.000 0.000 0.668 281 G HA3 -0.185 3.775 3.960 0.000 0.000 0.668 281 G C -2.259 172.602 174.900 -0.065 0.000 1.320 281 G CA -0.510 44.498 45.100 -0.154 0.000 0.860 281 G HN 0.286 nan 8.290 nan 0.000 0.538 282 P HA 0.195 nan 4.420 nan 0.000 0.233 282 P C 1.351 178.604 177.300 -0.077 0.000 1.167 282 P CA 1.766 64.797 63.100 -0.115 0.000 0.770 282 P CB 0.071 31.690 31.700 -0.134 0.000 0.837 283 G N 0.115 108.904 108.800 -0.018 0.000 2.606 283 G HA2 0.334 4.294 3.960 0.000 0.000 0.262 283 G HA3 0.334 4.294 3.960 0.000 0.000 0.262 283 G C 0.659 175.641 174.900 0.138 0.000 1.394 283 G CA -0.019 45.101 45.100 0.035 0.000 1.044 283 G HN -0.014 nan 8.290 nan 0.000 0.553 284 V N -1.918 118.102 119.914 0.177 0.000 3.633 284 V HA 0.193 4.313 4.120 0.000 0.000 0.283 284 V C -0.036 176.124 176.094 0.110 0.000 1.305 284 V CA -0.319 62.116 62.300 0.224 0.000 1.153 284 V CB -0.956 31.021 31.823 0.257 0.000 0.950 284 V HN 0.321 nan 8.190 nan 0.000 0.432 285 D N 2.216 122.663 120.400 0.078 0.000 2.419 285 D HA 0.200 4.840 4.640 0.000 0.000 0.236 285 D C -0.464 175.907 176.300 0.118 0.000 1.165 285 D CA 0.805 54.796 54.000 -0.015 0.000 0.882 285 D CB 0.618 41.515 40.800 0.162 0.000 1.201 285 D HN 0.639 nan 8.370 nan 0.000 0.443 286 Y N -1.562 118.849 120.300 0.185 0.000 2.536 286 Y HA 0.477 5.027 4.550 0.000 0.000 0.347 286 Y C -0.032 175.677 175.900 -0.317 0.000 1.000 286 Y CA -1.552 56.552 58.100 0.008 0.000 1.051 286 Y CB 0.979 39.428 38.460 -0.019 0.000 1.259 286 Y HN 0.066 nan 8.280 nan 0.000 0.468 287 K N 1.594 121.798 120.400 -0.327 0.000 2.172 287 K HA 0.176 4.496 4.320 0.000 0.000 0.276 287 K C -0.837 175.642 176.600 -0.202 0.000 1.013 287 K CA -0.673 55.267 56.287 -0.578 0.000 0.913 287 K CB 0.738 32.786 32.500 -0.753 0.000 1.055 287 K HN 0.860 nan 8.250 nan 0.000 0.461 288 D N 2.319 122.628 120.400 -0.151 0.000 2.488 288 D HA 0.068 4.708 4.640 0.000 0.000 0.238 288 D C 0.964 177.216 176.300 -0.081 0.000 1.138 288 D CA 2.079 56.031 54.000 -0.081 0.000 0.873 288 D CB 0.526 41.296 40.800 -0.050 0.000 1.183 288 D HN 0.768 nan 8.370 nan 0.000 0.458 289 G N 2.313 111.070 108.800 -0.071 0.000 2.213 289 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 289 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 289 G C 0.898 175.762 174.900 -0.061 0.000 0.991 289 G CA 0.810 45.875 45.100 -0.058 0.000 0.629 289 G HN 0.832 nan 8.290 nan 0.000 0.517 290 T N -0.973 113.534 114.554 -0.078 0.000 3.092 290 T HA 0.525 4.875 4.350 0.000 0.000 0.258 290 T C 1.659 176.300 174.700 -0.097 0.000 1.031 290 T CA 0.429 62.487 62.100 -0.070 0.000 0.925 290 T CB -0.059 68.777 68.868 -0.054 0.000 1.036 290 T HN 0.374 nan 8.240 nan 0.000 0.544 291 L N 2.594 123.738 121.223 -0.130 0.000 2.672 291 L HA 0.284 4.624 4.340 0.000 0.000 0.236 291 L C 0.829 177.617 176.870 -0.138 0.000 1.186 291 L CA -0.081 54.650 54.840 -0.181 0.000 0.977 291 L CB -0.671 41.229 42.059 -0.265 0.000 1.203 291 L HN 0.406 nan 8.230 nan 0.000 0.448 292 T N -4.393 110.102 114.554 -0.098 0.000 3.466 292 T HA 0.314 4.664 4.350 0.000 0.000 0.297 292 T C -1.422 173.241 174.700 -0.063 0.000 1.640 292 T CA -1.230 60.824 62.100 -0.078 0.000 1.631 292 T CB 0.715 69.546 68.868 -0.063 0.000 0.928 292 T HN -0.063 nan 8.240 nan 0.000 0.688 293 P HA 0.032 nan 4.420 nan 0.000 0.215 293 P C 0.437 177.711 177.300 -0.043 0.000 1.157 293 P CA 0.490 63.557 63.100 -0.055 0.000 0.868 293 P CB 0.085 31.748 31.700 -0.062 0.000 0.788 294 L N 0.253 121.449 121.223 -0.044 0.000 2.439 294 L HA 0.156 4.496 4.340 0.000 0.000 0.269 294 L C 0.985 177.837 176.870 -0.030 0.000 1.179 294 L CA -0.085 54.734 54.840 -0.035 0.000 0.828 294 L CB 0.459 42.496 42.059 -0.036 0.000 1.106 294 L HN 0.016 nan 8.230 nan 0.000 0.467 295 S N -0.442 115.244 115.700 -0.024 0.000 2.638 295 S HA 0.509 4.979 4.470 0.000 0.000 0.298 295 S C -0.228 174.361 174.600 -0.019 0.000 1.111 295 S CA -0.949 57.239 58.200 -0.020 0.000 1.027 295 S CB 1.335 64.526 63.200 -0.015 0.000 1.064 295 S HN 0.527 nan 8.310 nan 0.000 0.525 296 T N 2.289 116.832 114.554 -0.018 0.000 2.867 296 T HA 0.357 4.707 4.350 0.000 0.000 0.297 296 T C -0.135 174.555 174.700 -0.017 0.000 0.989 296 T CA 0.226 62.315 62.100 -0.018 0.000 1.159 296 T CB -0.186 68.672 68.868 -0.017 0.000 0.928 296 T HN 0.652 nan 8.240 nan 0.000 0.538 297 K N 2.653 123.041 120.400 -0.020 0.000 2.589 297 K HA 0.277 4.597 4.320 0.000 0.000 0.253 297 K C -1.550 175.032 176.600 -0.030 0.000 0.974 297 K CA -0.722 55.553 56.287 -0.021 0.000 0.835 297 K CB 1.507 33.996 32.500 -0.018 0.000 1.272 297 K HN 0.580 nan 8.250 nan 0.000 0.444 298 D N 3.383 123.763 120.400 -0.034 0.000 2.425 298 D HA 0.016 4.656 4.640 0.000 0.000 0.247 298 D C 1.139 177.400 176.300 -0.065 0.000 1.147 298 D CA -0.209 53.764 54.000 -0.045 0.000 0.879 298 D CB 0.795 41.569 40.800 -0.042 0.000 1.179 298 D HN 0.511 nan 8.370 nan 0.000 0.456 299 L N 3.526 124.711 121.223 -0.064 0.000 2.103 299 L HA -0.189 4.152 4.340 0.000 0.000 0.215 299 L C 1.781 178.580 176.870 -0.119 0.000 1.080 299 L CA 2.516 57.309 54.840 -0.077 0.000 0.764 299 L CB -0.824 41.199 42.059 -0.061 0.000 0.890 299 L HN 0.795 nan 8.230 nan 0.000 0.435 300 T N -4.869 109.608 114.554 -0.129 0.000 3.248 300 T HA 0.239 4.589 4.350 0.000 0.000 0.271 300 T C 0.416 174.967 174.700 -0.247 0.000 1.005 300 T CA -0.247 61.737 62.100 -0.194 0.000 0.902 300 T CB -0.501 68.286 68.868 -0.135 0.000 1.102 300 T HN 0.142 nan 8.240 nan 0.000 0.548 301 T N 2.382 116.810 114.554 -0.209 0.000 2.770 301 T HA 0.510 4.861 4.350 0.000 0.000 0.283 301 T C -0.548 174.047 174.700 -0.175 0.000 0.988 301 T CA -0.471 61.534 62.100 -0.159 0.000 0.957 301 T CB 0.520 69.351 68.868 -0.061 0.000 0.930 301 T HN 0.226 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 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758