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 2x5u_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.611 174.990 -0.632 0.000 1.270 1 C CA 0.000 58.829 59.018 -0.316 0.000 1.963 1 C CB 0.000 27.666 27.740 -0.123 0.000 2.134 2 F N 1.129 121.042 119.950 -0.062 0.000 2.664 2 F HA 0.569 5.096 4.527 0.000 0.000 0.317 2 F C -0.535 175.205 175.800 -0.101 0.000 1.108 2 F CA -0.557 57.399 58.000 -0.074 0.000 0.957 2 F CB 0.951 39.923 39.000 -0.047 0.000 1.365 2 F HN -0.106 nan 8.300 nan 0.000 0.475 3 E N 2.097 122.361 120.200 0.107 0.000 2.224 3 E HA 0.386 4.737 4.350 0.000 0.000 0.265 3 E C -2.545 174.088 176.600 0.054 0.000 0.878 3 E CA -2.009 54.336 56.400 -0.091 0.000 0.759 3 E CB 1.707 31.132 29.700 -0.459 0.000 1.164 3 E HN 0.198 nan 8.360 nan 0.000 0.414 4 P HA 0.204 nan 4.420 nan 0.000 0.275 4 P C -2.474 174.934 177.300 0.180 0.000 1.228 4 P CA -1.223 61.961 63.100 0.140 0.000 0.786 4 P CB 0.075 31.848 31.700 0.121 0.000 0.927 5 P HA 0.267 nan 4.420 nan 0.000 0.274 5 P C -2.101 175.229 177.300 0.050 0.000 1.246 5 P CA -0.896 62.251 63.100 0.078 0.000 0.795 5 P CB -0.778 30.947 31.700 0.042 0.000 1.006 6 P HA 0.473 nan 4.420 nan 0.000 0.279 6 P C -1.116 176.209 177.300 0.043 0.000 1.276 6 P CA -0.561 62.556 63.100 0.029 0.000 0.801 6 P CB 0.646 32.352 31.700 0.010 0.000 1.127 7 A N -0.220 122.628 122.820 0.046 0.000 2.330 7 A HA 0.659 4.979 4.320 0.000 0.000 0.329 7 A C -0.416 177.187 177.584 0.031 0.000 1.135 7 A CA -0.467 51.605 52.037 0.058 0.000 0.817 7 A CB 0.564 19.606 19.000 0.071 0.000 1.269 7 A HN 0.474 nan 8.150 nan 0.000 0.469 8 T N 2.065 116.638 114.554 0.032 0.000 2.788 8 T HA 0.562 4.912 4.350 0.000 0.000 0.296 8 T C -0.174 174.545 174.700 0.031 0.000 1.009 8 T CA -0.199 61.916 62.100 0.024 0.000 0.949 8 T CB 0.557 69.436 68.868 0.017 0.000 0.946 8 T HN 0.877 nan 8.240 nan 0.000 0.453 9 T N 0.263 114.835 114.554 0.030 0.000 2.829 9 T HA 0.774 5.124 4.350 0.000 0.000 0.280 9 T C 0.250 174.971 174.700 0.035 0.000 0.999 9 T CA -0.865 61.255 62.100 0.033 0.000 0.983 9 T CB 1.646 70.532 68.868 0.030 0.000 0.968 9 T HN 0.546 nan 8.240 nan 0.000 0.446 10 T N 0.112 114.695 114.554 0.047 0.000 2.905 10 T HA 0.631 4.981 4.350 0.000 0.000 0.283 10 T C -0.717 174.016 174.700 0.055 0.000 1.031 10 T CA -0.940 61.193 62.100 0.055 0.000 1.002 10 T CB 1.896 70.812 68.868 0.081 0.000 1.200 10 T HN 0.797 nan 8.240 nan 0.000 0.560 11 Q N 0.076 119.907 119.800 0.052 0.000 2.321 11 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 11 Q C -0.142 175.889 176.000 0.051 0.000 1.032 11 Q CA -0.634 55.192 55.803 0.039 0.000 0.784 11 Q CB 1.732 30.475 28.738 0.008 0.000 1.264 11 Q HN 1.015 nan 8.270 nan 0.000 0.448 12 T N -0.649 113.938 114.554 0.055 0.000 3.004 12 T HA 0.406 4.756 4.350 0.000 0.000 0.266 12 T C 0.494 175.213 174.700 0.031 0.000 0.986 12 T CA 0.181 62.306 62.100 0.041 0.000 0.902 12 T CB 0.770 69.668 68.868 0.050 0.000 1.118 12 T HN 0.485 nan 8.240 nan 0.000 0.522 13 G N 0.575 109.401 108.800 0.044 0.000 2.816 13 G HA2 0.592 4.552 3.960 0.000 0.000 0.288 13 G HA3 0.592 4.552 3.960 0.000 0.000 0.288 13 G C -1.489 173.471 174.900 0.101 0.000 1.334 13 G CA -1.176 43.966 45.100 0.070 0.000 0.978 13 G HN 0.199 nan 8.290 nan 0.000 0.493 14 F N 2.206 122.150 119.950 -0.011 0.000 2.538 14 F HA 0.267 4.794 4.527 -0.000 0.000 0.371 14 F C 1.827 177.624 175.800 -0.006 0.000 1.087 14 F CA -0.742 57.253 58.000 -0.009 0.000 1.250 14 F CB 0.511 39.504 39.000 -0.013 0.000 1.110 14 F HN 0.547 nan 8.300 nan 0.000 0.570 15 R N 4.188 124.362 120.500 -0.543 0.000 2.489 15 R HA 0.129 4.469 4.340 0.000 0.000 0.287 15 R C 0.760 176.958 176.300 -0.171 0.000 0.902 15 R CA 0.694 56.567 56.100 -0.378 0.000 1.136 15 R CB -1.049 28.949 30.300 -0.504 0.000 0.872 15 R HN 1.221 nan 8.270 nan 0.000 0.421 16 G N 2.404 111.163 108.800 -0.067 0.000 2.132 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.234 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.234 16 G C 0.318 175.238 174.900 0.034 0.000 0.989 16 G CA 0.146 45.242 45.100 -0.007 0.000 0.676 16 G HN 0.591 nan 8.290 nan 0.000 0.522 17 L N 0.295 121.543 121.223 0.042 0.000 2.640 17 L HA 0.383 4.723 4.340 0.000 0.000 0.230 17 L C 1.823 178.707 176.870 0.023 0.000 1.123 17 L CA 0.710 55.576 54.840 0.044 0.000 0.900 17 L CB 0.363 42.462 42.059 0.066 0.000 1.146 17 L HN 0.540 nan 8.230 nan 0.000 0.484 18 S N 0.890 116.601 115.700 0.019 0.000 3.614 18 S HA -0.214 4.256 4.470 0.000 0.000 0.360 18 S C 0.226 174.844 174.600 0.031 0.000 1.023 18 S CA 0.568 58.780 58.200 0.021 0.000 1.114 18 S CB -0.922 62.290 63.200 0.019 0.000 0.907 18 S HN 0.350 nan 8.310 nan 0.000 0.470 19 M N 1.000 120.621 119.600 0.035 0.000 2.238 19 M HA 0.622 5.102 4.480 0.000 0.000 0.350 19 M C 0.636 176.974 176.300 0.063 0.000 1.138 19 M CA 0.468 55.797 55.300 0.050 0.000 1.040 19 M CB 1.864 34.491 32.600 0.044 0.000 1.639 19 M HN 0.564 nan 8.290 nan 0.000 0.451 20 G N 2.065 110.919 108.800 0.090 0.000 2.361 20 G HA2 0.061 4.021 3.960 0.000 0.000 0.305 20 G HA3 0.061 4.021 3.960 0.000 0.000 0.305 20 G C -1.775 173.189 174.900 0.107 0.000 1.367 20 G CA -1.083 44.084 45.100 0.111 0.000 0.951 20 G HN 0.630 nan 8.290 nan 0.000 0.615 21 E N -1.021 119.241 120.200 0.103 0.000 2.366 21 E HA 0.446 4.796 4.350 0.000 0.000 0.266 21 E C -0.315 176.304 176.600 0.032 0.000 1.051 21 E CA -0.366 56.058 56.400 0.040 0.000 0.884 21 E CB 1.961 31.654 29.700 -0.011 0.000 1.006 21 E HN 0.320 nan 8.360 nan 0.000 0.417 22 V N 4.761 124.687 119.914 0.020 0.000 2.407 22 V HA 0.355 4.475 4.120 0.000 0.000 0.291 22 V C -0.356 175.755 176.094 0.029 0.000 1.018 22 V CA -0.588 61.730 62.300 0.030 0.000 0.842 22 V CB 0.674 32.518 31.823 0.035 0.000 0.996 22 V HN 0.472 nan 8.190 nan 0.000 0.426 23 L N 3.594 124.843 121.223 0.044 0.000 2.381 23 L HA 0.573 4.913 4.340 0.000 0.000 0.268 23 L C -0.783 176.150 176.870 0.105 0.000 0.997 23 L CA -0.900 53.975 54.840 0.059 0.000 0.818 23 L CB 2.341 44.423 42.059 0.038 0.000 1.310 23 L HN 0.638 nan 8.230 nan 0.000 0.416 24 H N 3.743 122.822 119.070 0.015 0.000 2.640 24 H HA 0.278 4.834 4.556 -0.000 0.000 0.297 24 H C -2.060 173.283 175.328 0.025 0.000 1.073 24 H CA -1.819 54.242 56.048 0.020 0.000 1.305 24 H CB 1.424 31.197 29.762 0.018 0.000 1.404 24 H HN 0.230 nan 8.280 nan 0.000 0.459 25 P HA -0.227 nan 4.420 nan 0.000 0.216 25 P C 1.039 178.235 177.300 -0.173 0.000 1.150 25 P CA 2.085 65.080 63.100 -0.175 0.000 0.843 25 P CB 0.189 31.783 31.700 -0.175 0.000 0.787 26 A N -1.314 121.315 122.820 -0.318 0.000 1.969 26 A HA -0.138 4.182 4.320 0.000 0.000 0.218 26 A C 2.176 179.764 177.584 0.007 0.000 1.169 26 A CA 2.141 54.098 52.037 -0.132 0.000 0.635 26 A CB -1.684 17.249 19.000 -0.111 0.000 0.810 26 A HN 0.171 nan 8.150 nan 0.000 0.445 27 T N -0.263 114.340 114.554 0.082 0.000 2.770 27 T HA -0.083 4.267 4.350 0.000 0.000 0.263 27 T C 1.888 176.644 174.700 0.094 0.000 1.039 27 T CA 1.428 63.603 62.100 0.124 0.000 1.142 27 T CB -0.487 68.485 68.868 0.172 0.000 0.868 27 T HN 0.158 nan 8.240 nan 0.000 0.435 28 V N 1.824 121.789 119.914 0.085 0.000 2.370 28 V HA -0.245 3.875 4.120 0.000 0.000 0.252 28 V C 2.449 178.591 176.094 0.080 0.000 1.068 28 V CA 1.745 64.118 62.300 0.121 0.000 1.061 28 V CB -0.605 31.276 31.823 0.098 0.000 0.656 28 V HN 0.434 nan 8.190 nan 0.000 0.455 29 K N 0.079 120.490 120.400 0.018 0.000 2.031 29 K HA -0.049 4.271 4.320 0.000 0.000 0.205 29 K C 2.273 178.877 176.600 0.006 0.000 1.049 29 K CA 1.180 57.455 56.287 -0.020 0.000 0.939 29 K CB -0.324 32.158 32.500 -0.031 0.000 0.717 29 K HN 0.418 nan 8.250 nan 0.000 0.438 30 A N 1.718 124.561 122.820 0.037 0.000 2.032 30 A HA -0.178 4.142 4.320 0.000 0.000 0.221 30 A C 1.788 179.417 177.584 0.074 0.000 1.165 30 A CA 1.483 53.551 52.037 0.052 0.000 0.645 30 A CB -0.256 18.782 19.000 0.063 0.000 0.807 30 A HN 0.207 nan 8.150 nan 0.000 0.453 31 K N -0.195 120.270 120.400 0.107 0.000 2.098 31 K HA 0.007 4.327 4.320 0.000 0.000 0.203 31 K C 1.853 178.551 176.600 0.164 0.000 1.051 31 K CA 1.074 57.465 56.287 0.174 0.000 0.957 31 K CB -0.298 32.365 32.500 0.272 0.000 0.738 31 K HN 0.468 nan 8.250 nan 0.000 0.447 32 K N 1.416 121.824 120.400 0.014 0.000 2.103 32 K HA -0.157 4.163 4.320 0.000 0.000 0.207 32 K C 1.987 178.534 176.600 -0.088 0.000 1.048 32 K CA 1.462 57.607 56.287 -0.236 0.000 0.930 32 K CB 0.023 32.282 32.500 -0.403 0.000 0.716 32 K HN 0.243 nan 8.250 nan 0.000 0.444 33 E N -0.025 120.160 120.200 -0.024 0.000 2.152 33 E HA -0.147 4.203 4.350 0.000 0.000 0.192 33 E C 2.060 178.692 176.600 0.054 0.000 0.983 33 E CA 0.579 56.984 56.400 0.010 0.000 0.818 33 E CB 0.051 29.759 29.700 0.013 0.000 0.758 33 E HN 0.170 nan 8.360 nan 0.000 0.467 34 R N 0.865 121.411 120.500 0.076 0.000 2.119 34 R HA -0.112 4.228 4.340 0.000 0.000 0.222 34 R C 0.748 177.133 176.300 0.142 0.000 1.088 34 R CA 1.216 57.378 56.100 0.103 0.000 0.984 34 R CB 0.218 30.579 30.300 0.101 0.000 0.884 34 R HN 0.051 nan 8.270 nan 0.000 0.447 35 D N -0.068 120.430 120.400 0.164 0.000 2.333 35 D HA 0.054 4.694 4.640 0.000 0.000 0.208 35 D C 1.361 177.803 176.300 0.237 0.000 0.984 35 D CA 0.726 54.861 54.000 0.224 0.000 0.873 35 D CB 0.340 41.334 40.800 0.322 0.000 0.935 35 D HN 0.275 nan 8.370 nan 0.000 0.521 36 A N 0.461 123.372 122.820 0.152 0.000 2.014 36 A HA -0.162 4.158 4.320 0.000 0.000 0.218 36 A C 1.938 179.617 177.584 0.159 0.000 1.163 36 A CA 0.799 52.912 52.037 0.128 0.000 0.652 36 A CB -0.439 18.590 19.000 0.049 0.000 0.808 36 A HN 0.148 nan 8.150 nan 0.000 0.449 37 Q N -1.487 118.419 119.800 0.177 0.000 2.376 37 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 37 Q C -0.159 175.951 176.000 0.185 0.000 0.986 37 Q CA 0.333 56.245 55.803 0.181 0.000 0.886 37 Q CB -0.349 28.517 28.738 0.214 0.000 0.927 37 Q HN 0.659 nan 8.270 nan 0.000 0.457 38 Y N 2.283 122.600 120.300 0.028 0.000 2.863 38 Y HA -0.052 4.498 4.550 0.000 0.000 0.359 38 Y C -2.029 173.756 175.900 -0.192 0.000 1.312 38 Y CA -2.393 55.541 58.100 -0.277 0.000 1.650 38 Y CB -0.103 38.315 38.460 -0.070 0.000 1.201 38 Y HN 0.038 nan 8.280 nan 0.000 0.531 39 P HA 0.028 nan 4.420 nan 0.000 0.264 39 P C -2.428 174.903 177.300 0.052 0.000 1.193 39 P CA -0.676 62.467 63.100 0.072 0.000 0.763 39 P CB 0.091 31.831 31.700 0.066 0.000 0.810 40 P HA 0.053 nan 4.420 nan 0.000 0.272 40 P C -0.550 176.777 177.300 0.045 0.000 1.223 40 P CA -0.196 62.894 63.100 -0.017 0.000 0.784 40 P CB 0.502 32.191 31.700 -0.018 0.000 0.923 41 A N 3.354 126.194 122.820 0.034 0.000 2.548 41 A HA 0.114 4.434 4.320 0.000 0.000 0.247 41 A C 0.564 178.142 177.584 -0.009 0.000 1.067 41 A CA -0.164 51.904 52.037 0.051 0.000 0.757 41 A CB -0.883 18.048 19.000 -0.116 0.000 0.996 41 A HN 0.547 nan 8.150 nan 0.000 0.504 42 L N 2.229 123.476 121.223 0.040 0.000 2.455 42 L HA 0.229 4.569 4.340 0.000 0.000 0.272 42 L C 1.243 178.064 176.870 -0.082 0.000 1.174 42 L CA -0.101 54.732 54.840 -0.011 0.000 0.869 42 L CB 0.492 42.572 42.059 0.035 0.000 1.130 42 L HN 0.867 nan 8.230 nan 0.000 0.474 43 A N 3.795 126.580 122.820 -0.058 0.000 2.584 43 A HA 0.335 4.655 4.320 0.000 0.000 0.239 43 A C 0.674 178.218 177.584 -0.067 0.000 1.043 43 A CA 0.118 52.119 52.037 -0.061 0.000 0.756 43 A CB -0.036 18.941 19.000 -0.039 0.000 0.963 43 A HN 0.857 nan 8.150 nan 0.000 0.511 44 A N 2.110 124.884 122.820 -0.077 0.000 2.520 44 A HA 0.469 4.789 4.320 0.000 0.000 0.235 44 A C 0.653 178.217 177.584 -0.034 0.000 1.065 44 A CA 0.440 52.437 52.037 -0.067 0.000 0.764 44 A CB -0.311 18.650 19.000 -0.065 0.000 1.002 44 A HN 2.165 nan 8.150 nan 0.000 0.502 45 V N -0.118 119.785 119.914 -0.018 0.000 3.204 45 V HA 0.580 4.700 4.120 0.000 0.000 0.316 45 V C 0.348 176.446 176.094 0.007 0.000 1.160 45 V CA -1.267 61.032 62.300 -0.000 0.000 1.044 45 V CB 1.206 33.038 31.823 0.015 0.000 1.136 45 V HN 0.946 nan 8.190 nan 0.000 0.455 46 K N 0.789 121.197 120.400 0.012 0.000 2.430 46 K HA 0.227 4.547 4.320 0.000 0.000 0.280 46 K C 1.131 177.743 176.600 0.020 0.000 1.063 46 K CA 0.587 56.882 56.287 0.013 0.000 1.071 46 K CB 0.873 33.381 32.500 0.014 0.000 0.899 46 K HN 0.970 nan 8.250 nan 0.000 0.473 47 A N 5.034 127.864 122.820 0.016 0.000 1.968 47 A HA -0.071 4.249 4.320 0.000 0.000 0.217 47 A C 0.324 177.921 177.584 0.021 0.000 1.169 47 A CA 0.875 52.924 52.037 0.020 0.000 0.638 47 A CB -0.136 18.873 19.000 0.015 0.000 0.812 47 A HN 0.872 nan 8.150 nan 0.000 0.446 48 E N -0.901 119.308 120.200 0.015 0.000 2.366 48 E HA 0.474 4.824 4.350 0.000 0.000 0.266 48 E C 0.260 176.867 176.600 0.011 0.000 1.051 48 E CA 0.392 56.798 56.400 0.011 0.000 0.884 48 E CB 0.741 30.445 29.700 0.006 0.000 1.006 48 E HN 0.570 nan 8.360 nan 0.000 0.417 49 G N 2.244 111.047 108.800 0.006 0.000 2.359 49 G HA2 0.049 4.009 3.960 0.000 0.000 0.314 49 G HA3 0.049 4.009 3.960 0.000 0.000 0.314 49 G C -2.979 171.916 174.900 -0.007 0.000 1.364 49 G CA -1.241 43.858 45.100 -0.002 0.000 0.978 49 G HN 0.373 nan 8.290 nan 0.000 0.615 50 P HA 0.410 nan 4.420 nan 0.000 0.279 50 P C -2.311 174.968 177.300 -0.035 0.000 1.239 50 P CA -1.189 61.891 63.100 -0.034 0.000 0.789 50 P CB 0.549 32.215 31.700 -0.057 0.000 0.933 51 P HA -0.049 nan 4.420 nan 0.000 0.269 51 P C 0.865 178.128 177.300 -0.061 0.000 1.209 51 P CA -0.062 63.027 63.100 -0.018 0.000 0.776 51 P CB 0.619 32.318 31.700 -0.003 0.000 0.876 52 V N -0.200 119.673 119.914 -0.068 0.000 3.510 52 V HA -0.113 4.007 4.120 0.000 0.000 0.270 52 V C 1.952 177.990 176.094 -0.093 0.000 1.201 52 V CA 1.580 63.795 62.300 -0.142 0.000 1.166 52 V CB -1.741 29.916 31.823 -0.276 0.000 0.825 52 V HN 0.586 nan 8.190 nan 0.000 0.484 53 S N -0.049 115.623 115.700 -0.047 0.000 2.402 53 S HA -0.206 4.264 4.470 0.000 0.000 0.229 53 S C 1.932 176.516 174.600 -0.026 0.000 1.021 53 S CA 1.466 59.657 58.200 -0.015 0.000 0.974 53 S CB -0.395 62.808 63.200 0.005 0.000 0.800 53 S HN 0.702 nan 8.310 nan 0.000 0.484 54 Q N 0.324 120.092 119.800 -0.053 0.000 2.134 54 Q HA 0.127 4.467 4.340 0.000 0.000 0.195 54 Q C 2.396 178.327 176.000 -0.115 0.000 0.958 54 Q CA 0.988 56.752 55.803 -0.064 0.000 0.840 54 Q CB -0.213 28.490 28.738 -0.058 0.000 0.918 54 Q HN 0.437 nan 8.270 nan 0.000 0.467 55 V N 0.386 120.182 119.914 -0.198 0.000 2.287 55 V HA -0.224 3.896 4.120 0.000 0.000 0.248 55 V C 0.881 176.688 176.094 -0.478 0.000 1.053 55 V CA 1.658 63.728 62.300 -0.384 0.000 1.027 55 V CB -0.366 31.129 31.823 -0.547 0.000 0.646 55 V HN 0.197 nan 8.190 nan 0.000 0.447 56 Y N -0.992 119.232 120.300 -0.127 0.000 2.645 56 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 56 Y C 1.476 177.339 175.900 -0.063 0.000 1.234 56 Y CA -0.647 57.386 58.100 -0.111 0.000 1.352 56 Y CB 0.459 38.803 38.460 -0.193 0.000 1.556 56 Y HN -0.248 nan 8.280 nan 0.000 0.607 57 K N -0.477 120.035 120.400 0.187 0.000 2.380 57 K HA 0.111 4.431 4.320 0.000 0.000 0.200 57 K C -0.032 176.622 176.600 0.090 0.000 1.201 57 K CA 0.464 56.812 56.287 0.100 0.000 0.916 57 K CB 0.327 32.879 32.500 0.087 0.000 1.187 57 K HN 0.525 nan 8.250 nan 0.000 0.498 58 N N 0.899 119.666 118.700 0.112 0.000 2.696 58 N HA 0.172 4.912 4.740 0.000 0.000 0.308 58 N C -2.009 173.609 175.510 0.180 0.000 1.915 58 N CA -0.198 52.932 53.050 0.133 0.000 0.906 58 N CB 1.265 39.828 38.487 0.126 0.000 1.284 58 N HN -0.156 nan 8.380 nan 0.000 0.488 59 V N 1.873 121.862 119.914 0.126 0.000 2.293 59 V HA 0.298 4.418 4.120 0.000 0.000 0.275 59 V C 0.896 177.056 176.094 0.111 0.000 1.021 59 V CA -0.441 61.934 62.300 0.124 0.000 0.815 59 V CB 1.396 33.238 31.823 0.032 0.000 1.025 59 V HN 0.301 nan 8.190 nan 0.000 0.448 60 K N 2.521 122.995 120.400 0.125 0.000 2.354 60 K HA 0.231 4.551 4.320 0.000 0.000 0.194 60 K C 1.003 177.660 176.600 0.096 0.000 1.038 60 K CA 0.270 56.617 56.287 0.101 0.000 1.052 60 K CB 0.995 33.556 32.500 0.103 0.000 0.861 60 K HN 0.556 nan 8.250 nan 0.000 0.535 61 V N 0.025 120.005 119.914 0.110 0.000 3.029 61 V HA 0.057 4.177 4.120 0.000 0.000 0.230 61 V C 1.086 177.257 176.094 0.128 0.000 1.254 61 V CA 0.272 62.636 62.300 0.107 0.000 1.276 61 V CB 0.353 32.232 31.823 0.094 0.000 1.080 61 V HN 0.108 nan 8.190 nan 0.000 0.495 62 L N 1.456 122.788 121.223 0.182 0.000 2.688 62 L HA 0.285 4.625 4.340 0.000 0.000 0.234 62 L C 2.115 179.106 176.870 0.201 0.000 1.192 62 L CA 0.546 55.525 54.840 0.231 0.000 0.984 62 L CB -0.386 41.891 42.059 0.362 0.000 1.232 62 L HN 0.434 nan 8.230 nan 0.000 0.465 63 G N 1.071 109.945 108.800 0.123 0.000 2.479 63 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 63 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 63 G C 1.228 176.165 174.900 0.062 0.000 1.115 63 G CA 0.654 45.796 45.100 0.069 0.000 0.757 63 G HN 0.608 nan 8.290 nan 0.000 0.560 64 N N 0.060 118.809 118.700 0.081 0.000 2.314 64 N HA 0.107 4.847 4.740 0.000 0.000 0.200 64 N C 0.168 175.729 175.510 0.084 0.000 1.135 64 N CA -0.115 52.976 53.050 0.068 0.000 0.835 64 N CB -0.032 38.492 38.487 0.062 0.000 0.989 64 N HN 0.215 nan 8.380 nan 0.000 0.478 65 L N 1.208 122.503 121.223 0.119 0.000 2.322 65 L HA 0.327 4.667 4.340 0.000 0.000 0.279 65 L C 0.629 177.576 176.870 0.129 0.000 1.036 65 L CA -0.895 54.033 54.840 0.148 0.000 0.807 65 L CB 1.710 43.910 42.059 0.236 0.000 1.226 65 L HN 0.046 nan 8.230 nan 0.000 0.433 66 T N -2.460 112.161 114.554 0.111 0.000 2.860 66 T HA 0.027 4.377 4.350 0.000 0.000 0.299 66 T C 0.934 175.723 174.700 0.149 0.000 1.045 66 T CA -0.490 61.663 62.100 0.087 0.000 1.071 66 T CB 1.336 70.240 68.868 0.060 0.000 0.985 66 T HN 0.753 nan 8.240 nan 0.000 0.537 67 E N 0.940 121.206 120.200 0.110 0.000 2.085 67 E HA -0.215 4.135 4.350 0.000 0.000 0.194 67 E C 2.337 179.085 176.600 0.247 0.000 0.994 67 E CA 1.282 57.801 56.400 0.197 0.000 0.801 67 E CB -0.536 29.206 29.700 0.070 0.000 0.743 67 E HN 0.834 nan 8.360 nan 0.000 0.453 68 A N 0.985 123.893 122.820 0.147 0.000 1.902 68 A HA -0.234 4.086 4.320 0.000 0.000 0.217 68 A C 1.901 179.560 177.584 0.124 0.000 1.181 68 A CA 1.758 53.865 52.037 0.116 0.000 0.623 68 A CB -0.478 18.564 19.000 0.070 0.000 0.818 68 A HN 0.329 nan 8.150 nan 0.000 0.443 69 E N -1.667 118.617 120.200 0.140 0.000 2.152 69 E HA -0.103 4.247 4.350 0.000 0.000 0.192 69 E C 1.705 178.410 176.600 0.176 0.000 0.983 69 E CA 0.978 57.459 56.400 0.135 0.000 0.818 69 E CB -0.212 29.564 29.700 0.127 0.000 0.758 69 E HN 0.716 nan 8.360 nan 0.000 0.467 70 F N 1.282 121.287 119.950 0.092 0.000 2.146 70 F HA -0.115 4.412 4.527 0.000 0.000 0.298 70 F C 1.780 177.621 175.800 0.067 0.000 1.096 70 F CA 1.189 59.248 58.000 0.098 0.000 1.275 70 F CB 0.061 39.151 39.000 0.151 0.000 1.008 70 F HN -0.098 nan 8.300 nan 0.000 0.480 71 L N -0.227 121.064 121.223 0.114 0.000 2.240 71 L HA -0.073 4.267 4.340 0.000 0.000 0.211 71 L C 2.596 179.422 176.870 -0.073 0.000 1.106 71 L CA 0.909 55.739 54.840 -0.016 0.000 0.793 71 L CB -0.680 41.440 42.059 0.102 0.000 0.927 71 L HN 0.080 nan 8.230 nan 0.000 0.446 72 R N 0.110 120.599 120.500 -0.017 0.000 2.075 72 R HA -0.138 4.202 4.340 0.000 0.000 0.232 72 R C 2.209 178.486 176.300 -0.039 0.000 1.126 72 R CA 1.922 58.017 56.100 -0.009 0.000 0.963 72 R CB -0.207 30.118 30.300 0.042 0.000 0.858 72 R HN 0.237 nan 8.270 nan 0.000 0.435 73 T N 1.284 115.802 114.554 -0.060 0.000 2.684 73 T HA -0.161 4.189 4.350 0.000 0.000 0.267 73 T C 1.842 176.396 174.700 -0.245 0.000 1.036 73 T CA 1.434 63.468 62.100 -0.109 0.000 1.148 73 T CB -0.072 68.727 68.868 -0.115 0.000 0.863 73 T HN 0.160 nan 8.240 nan 0.000 0.436 74 M N 1.357 120.760 119.600 -0.329 0.000 2.117 74 M HA -0.077 4.403 4.480 0.000 0.000 0.262 74 M C 2.570 178.731 176.300 -0.231 0.000 1.065 74 M CA 1.553 56.675 55.300 -0.295 0.000 1.114 74 M CB -1.787 30.616 32.600 -0.327 0.000 1.361 74 M HN 0.283 nan 8.290 nan 0.000 0.408 75 T N 1.245 115.672 114.554 -0.212 0.000 2.674 75 T HA -0.093 4.257 4.350 0.000 0.000 0.265 75 T C 1.957 176.445 174.700 -0.354 0.000 1.039 75 T CA 1.770 63.744 62.100 -0.209 0.000 1.150 75 T CB -0.515 68.265 68.868 -0.146 0.000 0.864 75 T HN 0.477 nan 8.240 nan 0.000 0.427 76 A N 1.319 123.853 122.820 -0.477 0.000 1.873 76 A HA -0.111 4.209 4.320 0.000 0.000 0.218 76 A C 2.332 179.149 177.584 -1.279 0.000 1.193 76 A CA 1.609 53.026 52.037 -1.034 0.000 0.629 76 A CB -1.026 17.285 19.000 -1.147 0.000 0.826 76 A HN 0.517 nan 8.150 nan 0.000 0.447 77 I N -0.316 119.864 120.570 -0.649 0.000 2.194 77 I HA -0.280 3.890 4.170 0.000 0.000 0.246 77 I C 2.567 178.565 176.117 -0.198 0.000 1.093 77 I CA 1.923 63.081 61.300 -0.236 0.000 1.355 77 I CB -0.486 37.441 38.000 -0.123 0.000 1.046 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 T N -0.375 114.038 114.554 -0.235 0.000 2.821 78 T HA -0.170 4.180 4.350 0.000 0.000 0.267 78 T C 1.740 176.346 174.700 -0.158 0.000 1.046 78 T CA 1.151 63.160 62.100 -0.152 0.000 1.139 78 T CB -0.223 68.573 68.868 -0.120 0.000 0.871 78 T HN 0.409 nan 8.240 nan 0.000 0.454 79 E N -0.218 119.812 120.200 -0.283 0.000 2.077 79 E HA -0.122 4.228 4.350 0.000 0.000 0.193 79 E C 1.994 178.584 176.600 -0.017 0.000 0.989 79 E CA 1.020 57.281 56.400 -0.231 0.000 0.800 79 E CB -0.004 29.435 29.700 -0.436 0.000 0.746 79 E HN 0.582 nan 8.360 nan 0.000 0.452 80 W N -0.367 120.947 121.300 0.023 0.000 2.494 80 W HA 0.030 4.690 4.660 0.000 0.000 0.286 80 W C 1.951 178.488 176.519 0.030 0.000 1.218 80 W CA 0.261 57.689 57.345 0.138 0.000 1.313 80 W CB -0.627 28.898 29.460 0.108 0.000 1.105 80 W HN -0.047 nan 8.180 nan 0.000 0.561 81 V N 0.229 120.207 119.914 0.107 0.000 2.484 81 V HA 0.007 4.127 4.120 0.000 0.000 0.236 81 V C 0.945 176.962 176.094 -0.129 0.000 1.062 81 V CA 1.572 63.802 62.300 -0.116 0.000 1.081 81 V CB -0.714 30.962 31.823 -0.245 0.000 0.751 81 V HN 0.052 nan 8.190 nan 0.000 0.484 82 S N 0.225 115.840 115.700 -0.141 0.000 2.112 82 S HA 0.363 4.833 4.470 0.000 0.000 0.151 82 S C -1.904 172.625 174.600 -0.117 0.000 1.723 82 S CA -0.941 57.129 58.200 -0.217 0.000 1.263 82 S CB 1.206 64.149 63.200 -0.428 0.000 1.194 82 S HN 0.355 nan 8.310 nan 0.000 0.419 83 P HA 0.005 nan 4.420 nan 0.000 0.231 83 P C 0.981 178.258 177.300 -0.039 0.000 1.168 83 P CA 0.676 63.749 63.100 -0.045 0.000 0.779 83 P CB 0.233 31.924 31.700 -0.015 0.000 0.844 84 Q N 0.180 119.949 119.800 -0.051 0.000 2.269 84 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 84 Q C 1.360 177.341 176.000 -0.032 0.000 0.946 84 Q CA 1.241 57.022 55.803 -0.038 0.000 0.877 84 Q CB 0.001 28.714 28.738 -0.042 0.000 0.963 84 Q HN 0.378 nan 8.270 nan 0.000 0.472 85 E N -0.685 119.483 120.200 -0.053 0.000 2.431 85 E HA 0.257 4.607 4.350 0.000 0.000 0.200 85 E C 0.732 177.352 176.600 0.034 0.000 0.995 85 E CA 0.506 56.904 56.400 -0.004 0.000 0.915 85 E CB 0.444 30.125 29.700 -0.032 0.000 0.930 85 E HN 0.329 nan 8.360 nan 0.000 0.496 86 G N 0.421 109.225 108.800 0.007 0.000 2.692 86 G HA2 -0.359 3.601 3.960 0.000 0.000 0.248 86 G HA3 -0.359 3.601 3.960 0.000 0.000 0.248 86 G C 1.163 176.100 174.900 0.062 0.000 1.340 86 G CA -0.269 44.842 45.100 0.019 0.000 0.896 86 G HN 0.289 nan 8.290 nan 0.000 0.570 87 C N -0.070 119.268 119.300 0.062 0.000 2.410 87 C HA -0.024 4.436 4.460 0.000 0.000 0.281 87 C C 3.221 178.320 174.990 0.181 0.000 1.318 87 C CA 2.326 61.417 59.018 0.122 0.000 1.776 87 C CB -1.891 25.892 27.740 0.072 0.000 1.942 87 C HN 1.224 nan 8.230 nan 0.000 0.508 88 T N -2.212 112.419 114.554 0.129 0.000 3.051 88 T HA -0.187 4.163 4.350 0.000 0.000 0.269 88 T C 1.433 176.194 174.700 0.102 0.000 1.127 88 T CA 0.983 63.152 62.100 0.114 0.000 1.107 88 T CB -0.610 68.304 68.868 0.076 0.000 0.898 88 T HN 0.603 nan 8.240 nan 0.000 0.517 89 Y N 1.187 121.483 120.300 -0.007 0.000 2.200 89 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 89 Y C 2.324 178.158 175.900 -0.111 0.000 1.137 89 Y CA 0.683 58.748 58.100 -0.058 0.000 1.163 89 Y CB -0.436 37.986 38.460 -0.063 0.000 0.988 89 Y HN 0.369 nan 8.280 nan 0.000 0.518 90 C N -1.238 118.000 119.300 -0.104 0.000 2.611 90 C HA 0.196 4.656 4.460 0.000 0.000 0.282 90 C C 0.520 175.386 174.990 -0.206 0.000 1.321 90 C CA -0.362 58.513 59.018 -0.238 0.000 1.747 90 C CB -0.877 26.724 27.740 -0.232 0.000 2.124 90 C HN 0.309 nan 8.230 nan 0.000 0.531 91 H N 1.577 120.659 119.070 0.021 0.000 2.467 91 H HA 0.229 4.785 4.556 0.000 0.000 0.331 91 H C -0.717 174.595 175.328 -0.026 0.000 1.120 91 H CA 0.063 56.124 56.048 0.022 0.000 1.270 91 H CB 0.725 30.512 29.762 0.042 0.000 1.466 91 H HN 0.228 nan 8.280 nan 0.000 0.504 92 D N 2.022 122.479 120.400 0.096 0.000 2.401 92 D HA -0.079 4.561 4.640 0.000 0.000 0.254 92 D C 1.125 177.456 176.300 0.052 0.000 1.192 92 D CA 0.284 54.307 54.000 0.038 0.000 0.885 92 D CB 0.699 41.499 40.800 0.001 0.000 1.147 92 D HN 0.666 nan 8.370 nan 0.000 0.478 93 E N 3.029 123.250 120.200 0.035 0.000 2.160 93 E HA -0.230 4.120 4.350 0.000 0.000 0.195 93 E C 0.871 177.477 176.600 0.011 0.000 0.991 93 E CA 1.285 57.700 56.400 0.026 0.000 0.810 93 E CB 0.256 29.969 29.700 0.021 0.000 0.742 93 E HN 0.560 nan 8.360 nan 0.000 0.466 94 N N -0.241 118.464 118.700 0.009 0.000 2.402 94 N HA -0.044 4.696 4.740 0.000 0.000 0.174 94 N C 0.193 175.704 175.510 0.001 0.000 1.027 94 N CA 0.230 53.282 53.050 0.004 0.000 0.891 94 N CB 0.315 38.804 38.487 0.004 0.000 1.016 94 N HN -0.091 nan 8.380 nan 0.000 0.439 95 N N 0.818 119.519 118.700 0.002 0.000 2.573 95 N HA 0.220 4.960 4.740 0.000 0.000 0.262 95 N C -0.212 175.304 175.510 0.009 0.000 1.029 95 N CA -0.179 52.870 53.050 -0.001 0.000 0.882 95 N CB 0.966 39.447 38.487 -0.009 0.000 1.204 95 N HN 0.054 nan 8.380 nan 0.000 0.519 96 L N 1.321 122.538 121.223 -0.011 0.000 2.610 96 L HA 0.168 4.508 4.340 0.000 0.000 0.232 96 L C 1.623 178.534 176.870 0.069 0.000 1.149 96 L CA 0.464 55.289 54.840 -0.025 0.000 0.872 96 L CB -0.015 41.903 42.059 -0.234 0.000 0.992 96 L HN 0.469 nan 8.230 nan 0.000 0.447 97 A N -1.170 121.662 122.820 0.020 0.000 2.348 97 A HA 0.114 4.434 4.320 0.000 0.000 0.224 97 A C 1.139 178.663 177.584 -0.101 0.000 1.227 97 A CA -0.022 52.021 52.037 0.009 0.000 0.885 97 A CB 0.141 19.160 19.000 0.032 0.000 0.933 97 A HN 0.232 nan 8.150 nan 0.000 0.506 98 S N 0.065 115.683 115.700 -0.137 0.000 2.584 98 S HA 0.266 4.736 4.470 0.000 0.000 0.273 98 S C 0.222 174.554 174.600 -0.447 0.000 1.311 98 S CA -0.306 57.773 58.200 -0.202 0.000 1.034 98 S CB 0.681 63.815 63.200 -0.111 0.000 0.939 98 S HN 0.426 nan 8.310 nan 0.000 0.513 99 E N 2.806 122.773 120.200 -0.388 0.000 2.496 99 E HA 0.264 4.614 4.350 0.000 0.000 0.202 99 E C 1.363 177.850 176.600 -0.190 0.000 1.021 99 E CA -0.129 55.999 56.400 -0.452 0.000 1.015 99 E CB 0.211 29.759 29.700 -0.255 0.000 1.102 99 E HN 0.713 nan 8.360 nan 0.000 0.452 100 A N 1.508 124.235 122.820 -0.155 0.000 1.851 100 A HA -0.162 4.158 4.320 0.000 0.000 0.216 100 A C 1.161 178.721 177.584 -0.040 0.000 1.195 100 A CA 1.165 53.159 52.037 -0.072 0.000 0.622 100 A CB -0.085 18.879 19.000 -0.061 0.000 0.831 100 A HN 0.089 nan 8.150 nan 0.000 0.444 101 K N -0.211 120.143 120.400 -0.077 0.000 2.298 101 K HA 0.293 4.613 4.320 0.000 0.000 0.280 101 K C 0.735 177.291 176.600 -0.073 0.000 1.032 101 K CA 0.186 56.410 56.287 -0.105 0.000 0.958 101 K CB 0.561 32.923 32.500 -0.229 0.000 0.978 101 K HN 0.573 nan 8.250 nan 0.000 0.472 102 Y N 1.707 121.972 120.300 -0.058 0.000 2.274 102 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 102 Y C -1.193 174.700 175.900 -0.011 0.000 1.145 102 Y CA 0.313 58.402 58.100 -0.019 0.000 1.203 102 Y CB -1.466 36.984 38.460 -0.017 0.000 0.984 102 Y HN 0.530 nan 8.280 nan 0.000 0.533 103 P HA -0.184 nan 4.420 nan 0.000 0.221 103 P C 1.159 178.384 177.300 -0.124 0.000 1.145 103 P CA 1.577 64.474 63.100 -0.338 0.000 0.795 103 P CB -0.286 31.066 31.700 -0.580 0.000 0.775 104 Y N 1.201 121.364 120.300 -0.227 0.000 2.070 104 Y HA -0.249 4.301 4.550 0.000 0.000 0.279 104 Y C 2.134 177.995 175.900 -0.065 0.000 1.134 104 Y CA 1.808 59.801 58.100 -0.177 0.000 1.113 104 Y CB -1.070 37.272 38.460 -0.197 0.000 0.981 104 Y HN -0.206 nan 8.280 nan 0.000 0.487 105 V N -2.182 117.884 119.914 0.254 0.000 2.392 105 V HA -0.256 3.864 4.120 0.000 0.000 0.249 105 V C 2.160 178.305 176.094 0.085 0.000 1.059 105 V CA 1.778 64.186 62.300 0.180 0.000 1.051 105 V CB -1.728 30.208 31.823 0.189 0.000 0.658 105 V HN 0.328 nan 8.190 nan 0.000 0.455 106 V N 0.966 120.937 119.914 0.094 0.000 2.427 106 V HA -0.148 3.972 4.120 0.000 0.000 0.248 106 V C 3.011 179.134 176.094 0.048 0.000 1.051 106 V CA 2.069 64.428 62.300 0.099 0.000 1.048 106 V CB -1.159 30.760 31.823 0.160 0.000 0.666 106 V HN 0.626 nan 8.190 nan 0.000 0.456 107 A N 0.135 122.938 122.820 -0.027 0.000 1.969 107 A HA -0.223 4.097 4.320 0.000 0.000 0.218 107 A C 2.363 179.895 177.584 -0.086 0.000 1.169 107 A CA 1.876 53.869 52.037 -0.074 0.000 0.635 107 A CB -0.500 18.407 19.000 -0.155 0.000 0.810 107 A HN 0.508 nan 8.150 nan 0.000 0.445 108 R N -0.876 119.548 120.500 -0.127 0.000 2.075 108 R HA -0.128 4.212 4.340 0.000 0.000 0.232 108 R C 2.276 178.590 176.300 0.023 0.000 1.126 108 R CA 1.635 57.688 56.100 -0.078 0.000 0.963 108 R CB -0.196 30.049 30.300 -0.091 0.000 0.858 108 R HN 0.316 nan 8.270 nan 0.000 0.435 109 R N 0.085 120.619 120.500 0.057 0.000 2.115 109 R HA 0.042 4.382 4.340 0.000 0.000 0.226 109 R C 2.000 178.383 176.300 0.138 0.000 1.100 109 R CA 1.490 57.664 56.100 0.124 0.000 0.980 109 R CB -0.232 30.147 30.300 0.132 0.000 0.875 109 R HN 0.251 nan 8.270 nan 0.000 0.445 110 M N -0.155 119.498 119.600 0.088 0.000 2.117 110 M HA -0.124 4.356 4.480 0.000 0.000 0.262 110 M C 2.170 178.495 176.300 0.041 0.000 1.065 110 M CA 1.403 56.745 55.300 0.070 0.000 1.114 110 M CB -0.765 31.878 32.600 0.072 0.000 1.361 110 M HN 0.193 nan 8.290 nan 0.000 0.408 111 L N -0.155 121.087 121.223 0.032 0.000 2.042 111 L HA -0.245 4.095 4.340 0.000 0.000 0.210 111 L C 2.356 179.256 176.870 0.050 0.000 1.076 111 L CA 1.425 56.285 54.840 0.032 0.000 0.749 111 L CB -0.421 41.650 42.059 0.019 0.000 0.893 111 L HN 0.382 nan 8.230 nan 0.000 0.432 112 E N -0.683 119.567 120.200 0.083 0.000 2.106 112 E HA -0.266 4.084 4.350 0.000 0.000 0.192 112 E C 2.170 178.815 176.600 0.074 0.000 0.984 112 E CA 1.180 57.658 56.400 0.129 0.000 0.806 112 E CB -0.070 29.755 29.700 0.207 0.000 0.750 112 E HN 0.441 nan 8.360 nan 0.000 0.458 113 M N 0.502 120.082 119.600 -0.033 0.000 2.099 113 M HA -0.156 4.324 4.480 0.000 0.000 0.262 113 M C 2.037 178.190 176.300 -0.246 0.000 1.067 113 M CA 1.477 56.516 55.300 -0.435 0.000 1.124 113 M CB -0.069 32.310 32.600 -0.369 0.000 1.353 113 M HN 0.025 nan 8.290 nan 0.000 0.410 114 T N 0.420 114.918 114.554 -0.094 0.000 2.788 114 T HA -0.144 4.206 4.350 0.000 0.000 0.268 114 T C 1.701 176.394 174.700 -0.012 0.000 1.044 114 T CA 1.486 63.558 62.100 -0.046 0.000 1.139 114 T CB -0.311 68.547 68.868 -0.015 0.000 0.867 114 T HN 0.461 nan 8.240 nan 0.000 0.454 115 R N 0.809 121.314 120.500 0.008 0.000 2.148 115 R HA 0.137 4.477 4.340 0.000 0.000 0.227 115 R C 2.726 179.051 176.300 0.042 0.000 1.103 115 R CA 1.021 57.144 56.100 0.038 0.000 0.983 115 R CB -0.326 30.008 30.300 0.058 0.000 0.874 115 R HN 0.355 nan 8.270 nan 0.000 0.451 116 A N 1.081 123.912 122.820 0.018 0.000 1.898 116 A HA -0.105 4.215 4.320 0.000 0.000 0.216 116 A C 2.090 179.759 177.584 0.141 0.000 1.181 116 A CA 1.052 53.126 52.037 0.061 0.000 0.620 116 A CB -0.384 18.627 19.000 0.018 0.000 0.819 116 A HN 0.154 nan 8.150 nan 0.000 0.442 117 I N 0.362 121.000 120.570 0.113 0.000 2.127 117 I HA -0.286 3.884 4.170 0.000 0.000 0.241 117 I C 1.907 178.140 176.117 0.194 0.000 1.075 117 I CA 1.386 62.811 61.300 0.208 0.000 1.334 117 I CB -0.484 37.550 38.000 0.057 0.000 1.040 117 I HN 0.291 nan 8.210 nan 0.000 0.405 118 N N 0.047 118.808 118.700 0.102 0.000 2.381 118 N HA -0.090 4.650 4.740 0.000 0.000 0.182 118 N C 1.702 177.249 175.510 0.062 0.000 1.025 118 N CA 1.462 54.559 53.050 0.080 0.000 0.888 118 N CB -0.253 38.269 38.487 0.057 0.000 0.965 118 N HN 0.400 nan 8.380 nan 0.000 0.438 119 T N 0.433 115.018 114.554 0.052 0.000 3.004 119 T HA 0.110 4.460 4.350 0.000 0.000 0.243 119 T C 1.092 175.761 174.700 -0.053 0.000 1.020 119 T CA 0.353 62.458 62.100 0.008 0.000 1.145 119 T CB 0.093 68.968 68.868 0.013 0.000 0.876 119 T HN 0.163 nan 8.240 nan 0.000 0.449 120 N N -0.185 118.456 118.700 -0.098 0.000 2.230 120 N HA 0.147 4.887 4.740 0.000 0.000 0.202 120 N C -0.483 174.630 175.510 -0.661 0.000 1.119 120 N CA 0.046 52.876 53.050 -0.366 0.000 0.851 120 N CB 0.188 38.415 38.487 -0.433 0.000 0.990 120 N HN 0.529 nan 8.380 nan 0.000 0.497 121 W N -0.011 121.293 121.300 0.007 0.000 1.398 121 W HA 0.131 4.791 4.660 0.000 0.000 0.268 121 W C 1.130 177.644 176.519 -0.008 0.000 0.871 121 W CA -0.488 56.868 57.345 0.018 0.000 2.015 121 W CB -0.038 29.462 29.460 0.067 0.000 1.069 121 W HN -0.052 nan 8.180 nan 0.000 0.465 122 T N -3.103 111.494 114.554 0.071 0.000 3.072 122 T HA -0.176 4.174 4.350 0.000 0.000 0.266 122 T C 1.417 176.079 174.700 -0.063 0.000 1.127 122 T CA 1.153 63.261 62.100 0.013 0.000 1.107 122 T CB 0.190 69.037 68.868 -0.036 0.000 0.910 122 T HN 0.097 nan 8.240 nan 0.000 0.513 123 Q N 0.118 119.806 119.800 -0.187 0.000 2.226 123 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 123 Q C 1.965 177.877 176.000 -0.145 0.000 0.975 123 Q CA 1.721 57.236 55.803 -0.480 0.000 0.866 123 Q CB -0.299 27.567 28.738 -1.453 0.000 0.915 123 Q HN 0.846 nan 8.270 nan 0.000 0.440 124 H N -1.208 117.889 119.070 0.045 0.000 2.393 124 H HA 0.085 4.641 4.556 0.000 0.000 0.301 124 H C 1.541 176.939 175.328 0.117 0.000 1.019 124 H CA 0.978 57.128 56.048 0.170 0.000 1.311 124 H CB 0.305 30.218 29.762 0.252 0.000 1.475 124 H HN 0.074 nan 8.280 nan 0.000 0.572 125 V N -1.179 118.824 119.914 0.148 0.000 3.461 125 V HA 0.390 4.510 4.120 0.000 0.000 0.267 125 V C 1.449 177.553 176.094 0.016 0.000 1.186 125 V CA 0.613 62.949 62.300 0.060 0.000 1.154 125 V CB -1.087 30.816 31.823 0.133 0.000 0.802 125 V HN 0.739 nan 8.190 nan 0.000 0.474 126 A N 0.744 123.570 122.820 0.010 0.000 5.578 126 A HA -0.433 3.887 4.320 0.000 0.000 0.312 126 A C 1.236 178.824 177.584 0.006 0.000 1.861 126 A CA 2.147 54.181 52.037 -0.006 0.000 0.719 126 A CB -1.877 17.113 19.000 -0.016 0.000 1.323 126 A HN 0.604 nan 8.150 nan 0.000 0.387 127 Q N -0.796 119.007 119.800 0.005 0.000 2.392 127 Q HA 0.192 4.532 4.340 0.000 0.000 0.203 127 Q C 2.040 178.053 176.000 0.020 0.000 0.917 127 Q CA 1.524 57.334 55.803 0.012 0.000 0.939 127 Q CB -0.125 28.618 28.738 0.009 0.000 1.063 127 Q HN 0.821 nan 8.270 nan 0.000 0.516 128 T N -0.637 113.928 114.554 0.019 0.000 2.701 128 T HA 0.113 4.463 4.350 0.000 0.000 0.263 128 T C 1.031 175.751 174.700 0.034 0.000 1.040 128 T CA 0.904 63.020 62.100 0.027 0.000 1.147 128 T CB -0.673 68.206 68.868 0.018 0.000 0.865 128 T HN 0.542 nan 8.240 nan 0.000 0.426 129 G N 0.943 109.761 108.800 0.030 0.000 2.752 129 G HA2 -0.089 3.871 3.960 0.000 0.000 0.234 129 G HA3 -0.089 3.871 3.960 0.000 0.000 0.234 129 G C -0.243 174.670 174.900 0.021 0.000 1.367 129 G CA -0.309 44.813 45.100 0.036 0.000 0.879 129 G HN 1.340 nan 8.290 nan 0.000 0.563 130 V N -3.233 116.686 119.914 0.007 0.000 3.102 130 V HA 1.025 5.145 4.120 0.000 0.000 0.312 130 V C 0.394 176.439 176.094 -0.081 0.000 1.135 130 V CA 0.588 62.866 62.300 -0.036 0.000 1.022 130 V CB 1.690 33.483 31.823 -0.049 0.000 1.056 130 V HN 2.324 nan 8.190 nan 0.000 0.436 131 T N -1.870 112.577 114.554 -0.179 0.000 2.773 131 T HA 0.359 4.709 4.350 0.000 0.000 0.278 131 T C 0.920 175.419 174.700 -0.334 0.000 1.011 131 T CA 0.161 62.035 62.100 -0.376 0.000 1.014 131 T CB 0.994 69.371 68.868 -0.818 0.000 1.293 131 T HN 0.878 nan 8.240 nan 0.000 0.554 132 C N -0.492 118.581 119.300 -0.379 0.000 2.419 132 C HA 0.010 4.470 4.460 0.000 0.000 0.281 132 C C 2.219 177.167 174.990 -0.069 0.000 1.336 132 C CA 0.323 59.294 59.018 -0.078 0.000 1.770 132 C CB -1.928 25.890 27.740 0.130 0.000 1.929 132 C HN 0.829 nan 8.230 nan 0.000 0.509 133 Y N 2.193 122.144 120.300 -0.582 0.000 2.263 133 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 133 Y C 2.537 178.198 175.900 -0.399 0.000 1.130 133 Y CA 1.846 59.640 58.100 -0.510 0.000 1.179 133 Y CB -0.713 37.176 38.460 -0.951 0.000 0.998 133 Y HN 0.272 nan 8.280 nan 0.000 0.532 134 T N -0.792 113.556 114.554 -0.342 0.000 2.714 134 T HA -0.303 4.047 4.350 0.000 0.000 0.268 134 T C 1.874 176.407 174.700 -0.279 0.000 1.036 134 T CA 1.777 63.702 62.100 -0.292 0.000 1.148 134 T CB -0.874 67.878 68.868 -0.193 0.000 0.856 134 T HN 0.488 nan 8.240 nan 0.000 0.462 135 C N -0.529 118.630 119.300 -0.236 0.000 2.469 135 C HA 0.185 4.645 4.460 0.000 0.000 0.309 135 C C 2.563 177.380 174.990 -0.289 0.000 1.385 135 C CA -0.450 58.424 59.018 -0.240 0.000 1.890 135 C CB -0.829 26.761 27.740 -0.250 0.000 2.245 135 C HN 0.603 nan 8.230 nan 0.000 0.530 136 H N 1.000 119.940 119.070 -0.217 0.000 2.363 136 H HA 0.012 4.568 4.556 0.000 0.000 0.301 136 H C 0.682 175.846 175.328 -0.274 0.000 1.074 136 H CA 0.885 56.826 56.048 -0.178 0.000 1.354 136 H CB -0.044 29.669 29.762 -0.082 0.000 1.397 136 H HN 0.298 nan 8.280 nan 0.000 0.516 137 R N -0.683 119.541 120.500 -0.460 0.000 3.627 137 R HA -0.180 4.160 4.340 0.000 0.000 0.281 137 R C 1.034 177.214 176.300 -0.200 0.000 1.140 137 R CA 0.836 56.467 56.100 -0.782 0.000 0.761 137 R CB -2.636 27.356 30.300 -0.513 0.000 1.181 137 R HN 0.787 nan 8.270 nan 0.000 0.472 138 G N -1.625 107.203 108.800 0.045 0.000 2.148 138 G HA2 -0.287 3.673 3.960 0.000 0.000 0.203 138 G HA3 -0.287 3.673 3.960 0.000 0.000 0.203 138 G C 0.078 175.002 174.900 0.040 0.000 0.993 138 G CA 0.395 45.580 45.100 0.142 0.000 0.661 138 G HN 0.857 nan 8.290 nan 0.000 0.518 139 T N -2.921 111.649 114.554 0.028 0.000 2.912 139 T HA 0.693 5.043 4.350 0.000 0.000 0.299 139 T C -1.639 173.096 174.700 0.059 0.000 1.052 139 T CA -1.155 60.939 62.100 -0.009 0.000 0.996 139 T CB 3.170 72.023 68.868 -0.024 0.000 1.070 139 T HN -0.131 nan 8.240 nan 0.000 0.465 140 P HA 0.013 nan 4.420 nan 0.000 0.215 140 P C 0.401 177.844 177.300 0.238 0.000 1.153 140 P CA 0.278 63.396 63.100 0.031 0.000 0.853 140 P CB 0.055 31.669 31.700 -0.143 0.000 0.788 141 L N 0.563 121.859 121.223 0.120 0.000 2.260 141 L HA 0.416 4.756 4.340 0.000 0.000 0.289 141 L C -2.551 174.303 176.870 -0.026 0.000 1.057 141 L CA -2.695 52.184 54.840 0.063 0.000 0.811 141 L CB 0.218 42.307 42.059 0.050 0.000 1.184 141 L HN -0.194 nan 8.230 nan 0.000 0.429 142 P HA 0.112 nan 4.420 nan 0.000 0.267 142 P C -2.129 175.059 177.300 -0.185 0.000 1.200 142 P CA -0.962 61.997 63.100 -0.235 0.000 0.772 142 P CB 0.061 31.535 31.700 -0.377 0.000 0.855 143 P HA -0.141 nan 4.420 nan 0.000 0.216 143 P C -0.343 176.649 177.300 -0.514 0.000 1.150 143 P CA 1.761 64.623 63.100 -0.396 0.000 0.837 143 P CB -0.027 31.361 31.700 -0.520 0.000 0.786 144 Y N 0.589 120.818 120.300 -0.118 0.000 2.575 144 Y HA 0.372 4.922 4.550 0.000 0.000 0.326 144 Y C 0.682 176.489 175.900 -0.156 0.000 0.979 144 Y CA -1.066 56.967 58.100 -0.111 0.000 1.286 144 Y CB 1.111 39.517 38.460 -0.090 0.000 1.093 144 Y HN -0.199 nan 8.280 nan 0.000 0.501 145 V N 0.058 119.925 119.914 -0.079 0.000 3.155 145 V HA 0.780 4.900 4.120 0.000 0.000 0.313 145 V C -0.694 175.207 176.094 -0.322 0.000 1.162 145 V CA -1.241 60.930 62.300 -0.215 0.000 1.048 145 V CB 2.627 34.282 31.823 -0.279 0.000 1.092 145 V HN 0.484 nan 8.190 nan 0.000 0.447 146 R N 0.532 120.713 120.500 -0.531 0.000 2.575 146 R HA 0.572 4.912 4.340 0.000 0.000 0.293 146 R C -1.677 174.247 176.300 -0.627 0.000 0.983 146 R CA -0.331 55.341 56.100 -0.714 0.000 0.887 146 R CB 1.837 31.262 30.300 -1.458 0.000 1.184 146 R HN 0.912 nan 8.270 nan 0.000 0.445 147 Y N 0.958 121.117 120.300 -0.236 0.000 2.496 147 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 147 Y C 1.847 177.776 175.900 0.049 0.000 1.271 147 Y CA -0.662 57.401 58.100 -0.061 0.000 1.368 147 Y CB 0.885 39.306 38.460 -0.065 0.000 1.415 147 Y HN 0.387 nan 8.280 nan 0.000 0.527 148 L N 0.898 122.280 121.223 0.266 0.000 2.711 148 L HA 0.013 4.353 4.340 0.000 0.000 0.242 148 L C -0.277 176.673 176.870 0.134 0.000 1.153 148 L CA 0.743 55.702 54.840 0.198 0.000 0.898 148 L CB -0.918 41.218 42.059 0.127 0.000 1.044 148 L HN 0.640 nan 8.230 nan 0.000 0.437 149 E N -1.805 118.459 120.200 0.108 0.000 2.392 149 E HA 0.440 4.790 4.350 0.000 0.000 0.279 149 E C -2.856 173.713 176.600 -0.052 0.000 0.964 149 E CA -2.475 53.950 56.400 0.042 0.000 0.777 149 E CB 1.154 30.891 29.700 0.061 0.000 1.249 149 E HN -0.247 nan 8.360 nan 0.000 0.449 150 P HA 0.102 nan 4.420 nan 0.000 0.271 150 P C -0.780 176.411 177.300 -0.181 0.000 1.220 150 P CA 0.107 63.052 63.100 -0.258 0.000 0.768 150 P CB 0.729 32.227 31.700 -0.336 0.000 0.848 151 T N 0.817 115.282 114.554 -0.147 0.000 2.916 151 T HA 0.791 5.141 4.350 0.000 0.000 0.292 151 T C -0.655 173.996 174.700 -0.081 0.000 1.055 151 T CA -0.886 61.154 62.100 -0.100 0.000 1.009 151 T CB 1.033 69.866 68.868 -0.057 0.000 1.118 151 T HN 0.128 nan 8.240 nan 0.000 0.497 152 L N 1.249 122.427 121.223 -0.076 0.000 2.409 152 L HA 0.593 4.933 4.340 0.000 0.000 0.262 152 L C -2.580 174.260 176.870 -0.051 0.000 0.992 152 L CA -2.626 52.178 54.840 -0.059 0.000 0.817 152 L CB 2.889 44.906 42.059 -0.072 0.000 1.350 152 L HN 0.484 nan 8.230 nan 0.000 0.411 153 P HA 0.230 nan 4.420 nan 0.000 0.274 153 P C 0.653 177.942 177.300 -0.019 0.000 1.256 153 P CA -0.493 62.591 63.100 -0.027 0.000 0.795 153 P CB 0.744 32.430 31.700 -0.023 0.000 1.038 154 L N -0.785 120.453 121.223 0.025 0.000 2.191 154 L HA -0.082 4.258 4.340 0.000 0.000 0.212 154 L C 1.203 178.063 176.870 -0.018 0.000 1.103 154 L CA 1.174 56.070 54.840 0.093 0.000 0.769 154 L CB -0.563 41.625 42.059 0.215 0.000 0.908 154 L HN 0.423 nan 8.230 nan 0.000 0.438 155 N N 1.039 119.653 118.700 -0.144 0.000 2.527 155 N HA 0.007 4.747 4.740 0.000 0.000 0.236 155 N C 0.128 175.497 175.510 -0.234 0.000 0.999 155 N CA -0.246 52.562 53.050 -0.404 0.000 0.935 155 N CB 0.728 39.028 38.487 -0.313 0.000 1.132 155 N HN 0.174 nan 8.380 nan 0.000 0.511 156 N N 2.507 121.069 118.700 -0.230 0.000 2.485 156 N HA -0.014 4.726 4.740 0.000 0.000 0.199 156 N C 0.559 176.006 175.510 -0.104 0.000 1.236 156 N CA 0.404 53.381 53.050 -0.122 0.000 0.852 156 N CB 0.040 38.483 38.487 -0.073 0.000 1.018 156 N HN 0.428 nan 8.380 nan 0.000 0.457 157 R N -0.331 120.090 120.500 -0.131 0.000 2.334 157 R HA 0.182 4.522 4.340 0.000 0.000 0.216 157 R C -0.289 175.973 176.300 -0.064 0.000 0.905 157 R CA 0.136 56.182 56.100 -0.090 0.000 1.064 157 R CB 0.284 30.523 30.300 -0.101 0.000 1.046 157 R HN 0.458 nan 8.270 nan 0.000 0.508 158 E N 0.839 120.999 120.200 -0.066 0.000 2.191 158 E HA 0.192 4.542 4.350 0.000 0.000 0.274 158 E C -0.738 175.843 176.600 -0.033 0.000 0.948 158 E CA -0.485 55.889 56.400 -0.042 0.000 0.802 158 E CB 1.946 31.623 29.700 -0.039 0.000 1.137 158 E HN -0.129 nan 8.360 nan 0.000 0.397 159 T N 4.645 119.187 114.554 -0.021 0.000 2.814 159 T HA 0.190 4.540 4.350 0.000 0.000 0.297 159 T C -1.974 172.717 174.700 -0.015 0.000 0.956 159 T CA -1.099 60.991 62.100 -0.016 0.000 1.123 159 T CB 0.314 69.178 68.868 -0.008 0.000 0.902 159 T HN 0.287 nan 8.240 nan 0.000 0.528 160 P HA 0.252 nan 4.420 nan 0.000 0.281 160 P C 0.199 177.494 177.300 -0.007 0.000 1.249 160 P CA -0.574 62.513 63.100 -0.022 0.000 0.810 160 P CB 0.504 32.181 31.700 -0.039 0.000 1.008 161 T N -2.043 112.509 114.554 -0.003 0.000 2.754 161 T HA 0.040 4.390 4.350 0.000 0.000 0.286 161 T C 1.311 176.031 174.700 0.034 0.000 0.997 161 T CA 0.193 62.308 62.100 0.024 0.000 0.982 161 T CB 0.075 68.960 68.868 0.027 0.000 1.027 161 T HN 0.514 nan 8.240 nan 0.000 0.529 162 H N -0.126 118.934 119.070 -0.016 0.000 2.387 162 H HA -0.044 4.512 4.556 0.000 0.000 0.299 162 H C 1.704 177.022 175.328 -0.018 0.000 1.090 162 H CA 2.165 58.203 56.048 -0.017 0.000 1.332 162 H CB -0.637 29.116 29.762 -0.014 0.000 1.386 162 H HN 0.360 nan 8.280 nan 0.000 0.516 163 V N 0.729 120.628 119.914 -0.024 0.000 2.343 163 V HA -0.203 3.917 4.120 0.000 0.000 0.247 163 V C 2.120 178.153 176.094 -0.102 0.000 1.051 163 V CA 2.170 64.429 62.300 -0.068 0.000 1.036 163 V CB -0.524 31.304 31.823 0.009 0.000 0.654 163 V HN 0.501 nan 8.190 nan 0.000 0.451 164 E N -0.041 120.114 120.200 -0.075 0.000 2.268 164 E HA -0.092 4.258 4.350 0.000 0.000 0.195 164 E C 1.019 177.557 176.600 -0.103 0.000 0.995 164 E CA 0.134 56.487 56.400 -0.079 0.000 0.836 164 E CB 0.022 29.689 29.700 -0.054 0.000 0.763 164 E HN 0.572 nan 8.360 nan 0.000 0.491 165 R N 0.546 120.965 120.500 -0.136 0.000 2.594 165 R HA 0.031 4.371 4.340 0.000 0.000 0.272 165 R C 1.213 177.422 176.300 -0.151 0.000 1.074 165 R CA -0.289 55.723 56.100 -0.146 0.000 1.105 165 R CB 0.973 31.176 30.300 -0.163 0.000 1.008 165 R HN -0.023 nan 8.270 nan 0.000 0.472 166 V N 2.555 122.393 119.914 -0.128 0.000 2.759 166 V HA -0.177 3.943 4.120 0.000 0.000 0.256 166 V C 1.143 177.183 176.094 -0.089 0.000 1.080 166 V CA 1.894 64.133 62.300 -0.102 0.000 1.101 166 V CB -0.231 31.521 31.823 -0.119 0.000 0.698 166 V HN 0.696 nan 8.190 nan 0.000 0.477 167 E N 0.096 120.228 120.200 -0.113 0.000 2.152 167 E HA -0.054 4.296 4.350 0.000 0.000 0.192 167 E C 1.072 177.607 176.600 -0.108 0.000 0.983 167 E CA 0.847 57.190 56.400 -0.095 0.000 0.818 167 E CB -0.330 29.323 29.700 -0.080 0.000 0.758 167 E HN 0.536 nan 8.360 nan 0.000 0.467 168 T N 1.519 115.958 114.554 -0.192 0.000 2.751 168 T HA 0.133 4.483 4.350 0.000 0.000 0.290 168 T C 0.810 175.462 174.700 -0.080 0.000 0.919 168 T CA -0.064 61.920 62.100 -0.192 0.000 1.136 168 T CB 0.667 69.300 68.868 -0.392 0.000 0.875 168 T HN 0.068 nan 8.240 nan 0.000 0.532 169 R N 1.757 122.233 120.500 -0.039 0.000 2.148 169 R HA -0.056 4.284 4.340 0.000 0.000 0.223 169 R C 2.585 178.896 176.300 0.018 0.000 1.088 169 R CA 1.130 57.223 56.100 -0.012 0.000 0.985 169 R CB -0.075 30.202 30.300 -0.038 0.000 0.880 169 R HN 0.677 nan 8.270 nan 0.000 0.451 170 S N -0.616 115.087 115.700 0.006 0.000 2.515 170 S HA -0.014 4.456 4.470 0.000 0.000 0.231 170 S C 1.659 176.272 174.600 0.023 0.000 0.987 170 S CA 0.747 58.957 58.200 0.017 0.000 0.936 170 S CB 0.354 63.564 63.200 0.017 0.000 0.766 170 S HN 0.396 nan 8.310 nan 0.000 0.528 171 G N -0.527 108.281 108.800 0.013 0.000 3.233 171 G HA2 0.153 4.113 3.960 0.000 0.000 0.234 171 G HA3 0.153 4.113 3.960 0.000 0.000 0.234 171 G C 0.667 175.566 174.900 -0.001 0.000 1.137 171 G CA -0.226 44.869 45.100 -0.008 0.000 0.763 171 G HN 0.466 nan 8.290 nan 0.000 0.549 172 Y N 1.417 121.676 120.300 -0.069 0.000 2.081 172 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 172 Y C 2.622 178.481 175.900 -0.067 0.000 1.163 172 Y CA 2.086 60.143 58.100 -0.071 0.000 1.135 172 Y CB -0.116 38.303 38.460 -0.069 0.000 0.970 172 Y HN 0.052 nan 8.280 nan 0.000 0.498 173 V N -1.001 118.952 119.914 0.066 0.000 2.332 173 V HA -0.335 3.785 4.120 0.000 0.000 0.248 173 V C 2.317 178.343 176.094 -0.113 0.000 1.055 173 V CA 1.793 64.083 62.300 -0.017 0.000 1.038 173 V CB -1.013 30.833 31.823 0.037 0.000 0.651 173 V HN 0.370 nan 8.190 nan 0.000 0.450 174 V N -0.333 119.520 119.914 -0.101 0.000 2.358 174 V HA -0.207 3.913 4.120 0.000 0.000 0.246 174 V C 2.636 178.617 176.094 -0.188 0.000 1.047 174 V CA 1.874 64.095 62.300 -0.132 0.000 1.035 174 V CB -0.721 31.046 31.823 -0.093 0.000 0.658 174 V HN 0.460 nan 8.190 nan 0.000 0.452 175 R N -0.505 119.875 120.500 -0.200 0.000 2.096 175 R HA -0.224 4.116 4.340 0.000 0.000 0.240 175 R C 2.252 178.399 176.300 -0.255 0.000 1.139 175 R CA 1.863 57.826 56.100 -0.228 0.000 0.952 175 R CB -0.736 29.410 30.300 -0.258 0.000 0.854 175 R HN 0.359 nan 8.270 nan 0.000 0.436 176 L N 0.765 121.778 121.223 -0.350 0.000 2.046 176 L HA -0.116 4.224 4.340 0.000 0.000 0.208 176 L C 2.270 179.060 176.870 -0.132 0.000 1.077 176 L CA 1.994 56.669 54.840 -0.274 0.000 0.747 176 L CB -0.691 41.157 42.059 -0.352 0.000 0.896 176 L HN 0.153 nan 8.230 nan 0.000 0.432 177 A N -0.805 121.917 122.820 -0.162 0.000 1.898 177 A HA -0.191 4.129 4.320 0.000 0.000 0.216 177 A C 2.270 179.709 177.584 -0.242 0.000 1.181 177 A CA 1.706 53.647 52.037 -0.161 0.000 0.620 177 A CB -0.465 18.436 19.000 -0.164 0.000 0.819 177 A HN 0.493 nan 8.150 nan 0.000 0.442 178 K N -1.940 118.267 120.400 -0.322 0.000 2.288 178 K HA -0.087 4.233 4.320 0.000 0.000 0.201 178 K C 1.658 178.179 176.600 -0.132 0.000 1.048 178 K CA 1.155 57.200 56.287 -0.402 0.000 0.956 178 K CB -0.197 32.078 32.500 -0.374 0.000 0.746 178 K HN 0.618 nan 8.250 nan 0.000 0.461 179 Y N 1.920 122.114 120.300 -0.177 0.000 2.516 179 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 179 Y C 1.407 177.256 175.900 -0.085 0.000 1.131 179 Y CA 0.958 58.992 58.100 -0.110 0.000 1.281 179 Y CB 0.350 38.752 38.460 -0.096 0.000 1.013 179 Y HN -0.040 nan 8.280 nan 0.000 0.554 180 T N -2.624 111.883 114.554 -0.078 0.000 3.313 180 T HA 0.572 4.922 4.350 0.000 0.000 0.263 180 T C 0.704 175.333 174.700 -0.117 0.000 0.983 180 T CA -0.135 61.889 62.100 -0.128 0.000 0.963 180 T CB -0.375 68.449 68.868 -0.074 0.000 1.141 180 T HN 0.461 nan 8.240 nan 0.000 0.526 181 A N 0.706 123.479 122.820 -0.078 0.000 2.822 181 A HA -0.225 4.095 4.320 0.000 0.000 0.287 181 A C 0.783 178.481 177.584 0.190 0.000 1.479 181 A CA 0.935 52.995 52.037 0.040 0.000 0.779 181 A CB -2.834 16.147 19.000 -0.031 0.000 1.022 181 A HN 1.251 nan 8.150 nan 0.000 0.532 182 Y N -2.772 117.486 120.300 -0.070 0.000 4.729 182 Y HA -0.278 4.272 4.550 0.000 0.000 0.239 182 Y C 1.157 177.029 175.900 -0.048 0.000 1.043 182 Y CA 1.598 59.667 58.100 -0.051 0.000 2.045 182 Y CB -2.388 36.043 38.460 -0.047 0.000 1.599 182 Y HN 1.583 nan 8.280 nan 0.000 0.655 183 S N -0.409 115.309 115.700 0.030 0.000 2.655 183 S HA 0.736 5.206 4.470 0.000 0.000 0.265 183 S C 1.181 175.789 174.600 0.012 0.000 1.240 183 S CA -0.312 57.892 58.200 0.006 0.000 0.986 183 S CB 1.923 65.075 63.200 -0.082 0.000 0.985 183 S HN 0.684 nan 8.310 nan 0.000 0.562 184 A N 0.070 122.912 122.820 0.037 0.000 2.387 184 A HA 0.401 4.721 4.320 0.000 0.000 0.234 184 A C 0.556 178.174 177.584 0.057 0.000 1.253 184 A CA -0.506 51.555 52.037 0.040 0.000 0.894 184 A CB -0.711 18.322 19.000 0.055 0.000 0.963 184 A HN 0.755 nan 8.150 nan 0.000 0.508 185 L N 1.508 122.779 121.223 0.081 0.000 2.615 185 L HA -0.023 4.317 4.340 0.000 0.000 0.271 185 L C 1.020 177.962 176.870 0.120 0.000 1.183 185 L CA -0.030 54.918 54.840 0.179 0.000 0.933 185 L CB -0.105 42.055 42.059 0.169 0.000 1.199 185 L HN 0.401 nan 8.230 nan 0.000 0.487 186 N N 3.772 122.455 118.700 -0.028 0.000 2.878 186 N HA 0.075 4.815 4.740 0.000 0.000 0.282 186 N C -1.403 173.697 175.510 -0.683 0.000 1.284 186 N CA -0.054 52.793 53.050 -0.339 0.000 1.053 186 N CB 0.054 38.277 38.487 -0.441 0.000 1.382 186 N HN 0.403 nan 8.380 nan 0.000 0.529 187 Y N -0.814 119.515 120.300 0.049 0.000 2.441 187 Y HA 0.164 4.714 4.550 -0.000 0.000 0.334 187 Y C -0.516 175.432 175.900 0.080 0.000 1.061 187 Y CA -1.320 56.819 58.100 0.064 0.000 1.032 187 Y CB 1.208 39.725 38.460 0.094 0.000 1.266 187 Y HN -0.012 nan 8.280 nan 0.000 0.441 188 D N 5.218 125.735 120.400 0.194 0.000 2.393 188 D HA 0.214 4.854 4.640 0.000 0.000 0.232 188 D C -1.767 174.659 176.300 0.211 0.000 1.192 188 D CA -2.438 51.659 54.000 0.162 0.000 0.882 188 D CB 1.310 42.157 40.800 0.078 0.000 1.038 188 D HN 0.205 nan 8.370 nan 0.000 0.499 189 P HA -0.067 nan 4.420 nan 0.000 0.231 189 P C 1.388 178.926 177.300 0.397 0.000 1.168 189 P CA 0.155 63.499 63.100 0.406 0.000 0.779 189 P CB 0.105 32.046 31.700 0.402 0.000 0.844 190 F N 2.576 122.681 119.950 0.258 0.000 2.053 190 F HA -0.152 4.375 4.527 -0.000 0.000 0.292 190 F C 2.257 178.087 175.800 0.051 0.000 1.125 190 F CA 2.567 60.663 58.000 0.161 0.000 1.193 190 F CB -1.278 37.753 39.000 0.053 0.000 0.996 190 F HN -0.087 nan 8.300 nan 0.000 0.470 191 T N -1.095 113.342 114.554 -0.194 0.000 2.881 191 T HA -0.221 4.129 4.350 0.000 0.000 0.270 191 T C 1.964 176.482 174.700 -0.302 0.000 1.068 191 T CA 1.714 63.620 62.100 -0.323 0.000 1.131 191 T CB -0.630 68.200 68.868 -0.063 0.000 0.871 191 T HN 0.423 nan 8.240 nan 0.000 0.479 192 M N -0.536 118.898 119.600 -0.277 0.000 2.193 192 M HA 0.209 4.689 4.480 0.000 0.000 0.265 192 M C 1.360 177.285 176.300 -0.625 0.000 1.071 192 M CA 1.553 56.549 55.300 -0.506 0.000 1.140 192 M CB -0.061 32.110 32.600 -0.716 0.000 1.369 192 M HN 0.267 nan 8.290 nan 0.000 0.423 193 F N -1.493 118.386 119.950 -0.117 0.000 2.711 193 F HA 0.229 4.756 4.527 0.000 0.000 0.296 193 F C 1.611 177.311 175.800 -0.166 0.000 1.096 193 F CA 0.270 58.203 58.000 -0.111 0.000 1.280 193 F CB 0.161 39.127 39.000 -0.057 0.000 1.060 193 F HN -0.089 nan 8.300 nan 0.000 0.608 194 L N -1.092 120.064 121.223 -0.111 0.000 2.642 194 L HA 0.332 4.672 4.340 0.000 0.000 0.233 194 L C 2.341 178.990 176.870 -0.369 0.000 1.077 194 L CA 0.637 55.370 54.840 -0.178 0.000 0.879 194 L CB -0.418 41.645 42.059 0.007 0.000 1.151 194 L HN 0.026 nan 8.230 nan 0.000 0.495 195 A N 1.172 123.593 122.820 -0.665 0.000 2.015 195 A HA -0.086 4.234 4.320 0.000 0.000 0.219 195 A C 0.773 178.213 177.584 -0.239 0.000 1.163 195 A CA 1.823 53.533 52.037 -0.544 0.000 0.646 195 A CB -0.540 18.101 19.000 -0.600 0.000 0.806 195 A HN 0.679 nan 8.150 nan 0.000 0.448 196 N N -2.368 116.216 118.700 -0.193 0.000 3.364 196 N HA 0.274 5.014 4.740 0.000 0.000 0.294 196 N C -1.180 174.282 175.510 -0.080 0.000 1.562 196 N CA -0.085 52.900 53.050 -0.108 0.000 0.862 196 N CB 0.061 38.494 38.487 -0.090 0.000 1.691 196 N HN -0.046 nan 8.380 nan 0.000 0.572 197 D N -1.519 118.852 120.400 -0.048 0.000 2.463 197 D HA 0.183 4.823 4.640 0.000 0.000 0.224 197 D C 0.150 176.441 176.300 -0.015 0.000 1.174 197 D CA -0.133 53.851 54.000 -0.027 0.000 0.829 197 D CB 0.100 40.892 40.800 -0.014 0.000 0.993 197 D HN 0.571 nan 8.370 nan 0.000 0.497 198 K N -0.018 120.362 120.400 -0.034 0.000 2.296 198 K HA 0.083 4.403 4.320 0.000 0.000 0.200 198 K C 0.865 177.454 176.600 -0.019 0.000 1.048 198 K CA 0.452 56.721 56.287 -0.031 0.000 0.966 198 K CB 0.449 32.918 32.500 -0.053 0.000 0.754 198 K HN 0.045 nan 8.250 nan 0.000 0.466 199 R N 0.616 121.110 120.500 -0.009 0.000 2.787 199 R HA 0.223 4.563 4.340 0.000 0.000 0.271 199 R C -0.724 175.682 176.300 0.176 0.000 0.993 199 R CA -0.776 55.349 56.100 0.041 0.000 0.993 199 R CB 1.524 31.752 30.300 -0.121 0.000 1.155 199 R HN -0.155 nan 8.270 nan 0.000 0.486 200 Q N 1.068 120.993 119.800 0.208 0.000 2.307 200 Q HA 0.196 4.536 4.340 0.000 0.000 0.262 200 Q C 0.089 176.223 176.000 0.223 0.000 0.961 200 Q CA -0.206 55.707 55.803 0.183 0.000 0.882 200 Q CB 1.949 30.757 28.738 0.117 0.000 1.264 200 Q HN 0.505 nan 8.270 nan 0.000 0.446 201 V N 3.439 123.387 119.914 0.057 0.000 2.453 201 V HA -0.056 4.064 4.120 0.000 0.000 0.247 201 V C 0.701 176.742 176.094 -0.088 0.000 1.048 201 V CA 1.241 63.410 62.300 -0.217 0.000 1.049 201 V CB -0.459 31.166 31.823 -0.329 0.000 0.672 201 V HN 0.669 nan 8.190 nan 0.000 0.457 202 R N 0.341 120.853 120.500 0.020 0.000 2.491 202 R HA 0.240 4.580 4.340 0.000 0.000 0.283 202 R C 0.676 176.998 176.300 0.036 0.000 1.072 202 R CA 0.533 56.660 56.100 0.044 0.000 1.048 202 R CB 0.933 31.296 30.300 0.105 0.000 0.983 202 R HN 0.354 nan 8.270 nan 0.000 0.450 203 V N -0.919 119.003 119.914 0.014 0.000 3.408 203 V HA 0.136 4.256 4.120 0.000 0.000 0.263 203 V C 0.437 176.534 176.094 0.004 0.000 1.503 203 V CA -0.343 61.962 62.300 0.009 0.000 1.046 203 V CB 0.525 32.340 31.823 -0.014 0.000 0.851 203 V HN 0.295 nan 8.190 nan 0.000 0.435 204 V N 3.297 123.213 119.914 0.004 0.000 2.614 204 V HA 0.367 4.487 4.120 0.000 0.000 0.291 204 V C -1.790 174.317 176.094 0.023 0.000 1.049 204 V CA -0.977 61.328 62.300 0.007 0.000 1.038 204 V CB 0.302 32.132 31.823 0.013 0.000 0.980 204 V HN 0.382 nan 8.190 nan 0.000 0.481 205 P HA 0.170 nan 4.420 nan 0.000 0.269 205 P C 0.094 177.410 177.300 0.026 0.000 1.215 205 P CA -0.227 62.886 63.100 0.021 0.000 0.780 205 P CB 0.410 32.118 31.700 0.013 0.000 0.898 206 Q N 0.029 119.848 119.800 0.031 0.000 2.188 206 Q HA 0.114 4.455 4.340 0.000 0.000 0.212 206 Q C 0.083 176.096 176.000 0.022 0.000 0.846 206 Q CA 0.347 56.170 55.803 0.033 0.000 0.989 206 Q CB 0.236 29.001 28.738 0.045 0.000 1.114 206 Q HN 0.605 nan 8.270 nan 0.000 0.488 207 T N -4.516 110.048 114.554 0.016 0.000 2.887 207 T HA 0.653 5.003 4.350 0.000 0.000 0.288 207 T C 1.031 175.734 174.700 0.006 0.000 1.021 207 T CA -0.215 61.891 62.100 0.010 0.000 1.000 207 T CB 2.001 70.874 68.868 0.009 0.000 1.034 207 T HN -0.034 nan 8.240 nan 0.000 0.467 208 A N 2.219 125.041 122.820 0.003 0.000 1.902 208 A HA 0.241 4.561 4.320 0.000 0.000 0.217 208 A C 0.924 178.508 177.584 -0.000 0.000 1.181 208 A CA 0.854 52.891 52.037 -0.001 0.000 0.623 208 A CB -0.778 18.220 19.000 -0.003 0.000 0.818 208 A HN 0.790 nan 8.150 nan 0.000 0.443 209 L N -0.736 120.487 121.223 0.001 0.000 2.334 209 L HA 0.414 4.754 4.340 0.000 0.000 0.270 209 L C -2.509 174.363 176.870 0.003 0.000 1.018 209 L CA -2.393 52.448 54.840 0.001 0.000 0.811 209 L CB 0.942 43.002 42.059 0.001 0.000 1.271 209 L HN -0.049 nan 8.230 nan 0.000 0.443 210 P HA 0.123 nan 4.420 nan 0.000 0.271 210 P C -0.736 176.568 177.300 0.006 0.000 1.226 210 P CA -0.322 62.781 63.100 0.005 0.000 0.765 210 P CB 0.553 32.256 31.700 0.005 0.000 0.835 211 L N 5.558 126.785 121.223 0.008 0.000 2.360 211 L HA 0.110 4.450 4.340 0.000 0.000 0.276 211 L C -0.147 176.728 176.870 0.008 0.000 1.121 211 L CA -0.165 54.680 54.840 0.008 0.000 0.845 211 L CB 0.548 42.613 42.059 0.010 0.000 1.143 211 L HN 0.103 nan 8.230 nan 0.000 0.452 212 V N 6.178 126.097 119.914 0.007 0.000 2.694 212 V HA 0.265 4.385 4.120 0.000 0.000 0.306 212 V C 1.371 177.470 176.094 0.008 0.000 1.054 212 V CA 1.299 63.603 62.300 0.007 0.000 1.161 212 V CB 0.353 32.180 31.823 0.006 0.000 0.916 212 V HN 1.100 nan 8.190 nan 0.000 0.490 213 G N 3.327 112.133 108.800 0.009 0.000 2.195 213 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 213 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 213 G C 0.415 175.322 174.900 0.011 0.000 0.984 213 G CA 0.625 45.731 45.100 0.009 0.000 0.633 213 G HN 1.763 nan 8.290 nan 0.000 0.525 214 V N -3.479 116.442 119.914 0.012 0.000 3.372 214 V HA 0.620 4.740 4.120 0.000 0.000 0.304 214 V C 1.297 177.399 176.094 0.014 0.000 1.530 214 V CA 1.262 63.571 62.300 0.014 0.000 1.080 214 V CB 0.495 32.328 31.823 0.016 0.000 0.929 214 V HN 0.250 nan 8.190 nan 0.000 0.455 215 S N 0.751 116.459 115.700 0.012 0.000 2.523 215 S HA 0.429 4.899 4.470 0.000 0.000 0.217 215 S C 0.546 175.154 174.600 0.012 0.000 0.996 215 S CA -0.245 57.962 58.200 0.012 0.000 0.921 215 S CB 0.217 63.423 63.200 0.010 0.000 0.829 215 S HN 0.514 nan 8.310 nan 0.000 0.495 216 R N 0.722 121.229 120.500 0.012 0.000 2.686 216 R HA 0.582 4.922 4.340 0.000 0.000 0.283 216 R C 0.734 177.042 176.300 0.014 0.000 0.978 216 R CA 0.153 56.261 56.100 0.012 0.000 0.897 216 R CB 1.088 31.395 30.300 0.010 0.000 1.192 216 R HN 0.274 nan 8.270 nan 0.000 0.457 217 G N 2.556 111.365 108.800 0.015 0.000 2.574 217 G HA2 -0.409 3.551 3.960 0.000 0.000 0.286 217 G HA3 -0.409 3.551 3.960 0.000 0.000 0.286 217 G C 0.535 175.445 174.900 0.017 0.000 1.212 217 G CA 0.514 45.623 45.100 0.015 0.000 0.979 217 G HN 0.592 nan 8.290 nan 0.000 0.557 218 K N 1.240 121.648 120.400 0.015 0.000 2.439 218 K HA 0.068 4.388 4.320 0.000 0.000 0.197 218 K C 2.215 178.825 176.600 0.016 0.000 1.041 218 K CA 1.328 57.624 56.287 0.015 0.000 0.970 218 K CB -0.056 32.451 32.500 0.013 0.000 0.773 218 K HN 0.635 nan 8.250 nan 0.000 0.479 219 E N 0.640 120.850 120.200 0.015 0.000 2.338 219 E HA -0.075 4.275 4.350 0.000 0.000 0.197 219 E C 0.226 176.837 176.600 0.018 0.000 1.007 219 E CA 0.436 56.845 56.400 0.016 0.000 0.849 219 E CB 0.122 29.830 29.700 0.014 0.000 0.774 219 E HN 0.195 nan 8.360 nan 0.000 0.506 220 R N 1.144 121.656 120.500 0.020 0.000 2.531 220 R HA 0.307 4.647 4.340 0.000 0.000 0.273 220 R C 0.006 176.323 176.300 0.028 0.000 1.070 220 R CA -0.439 55.675 56.100 0.023 0.000 1.112 220 R CB 0.841 31.156 30.300 0.024 0.000 1.049 220 R HN -0.068 nan 8.270 nan 0.000 0.508 221 R N 2.674 123.192 120.500 0.031 0.000 2.340 221 R HA 0.172 4.512 4.340 0.000 0.000 0.300 221 R C -1.865 174.461 176.300 0.044 0.000 1.069 221 R CA -1.468 54.654 56.100 0.037 0.000 0.984 221 R CB 0.343 30.666 30.300 0.038 0.000 1.003 221 R HN 0.431 nan 8.270 nan 0.000 0.459 222 P HA -0.064 nan 4.420 nan 0.000 0.269 222 P C 0.466 177.823 177.300 0.095 0.000 1.215 222 P CA -0.301 62.842 63.100 0.072 0.000 0.780 222 P CB 0.697 32.442 31.700 0.076 0.000 0.898 223 L N 2.917 124.217 121.223 0.129 0.000 2.261 223 L HA -0.211 4.129 4.340 0.000 0.000 0.216 223 L C 2.436 179.490 176.870 0.306 0.000 1.114 223 L CA 2.320 57.259 54.840 0.165 0.000 0.777 223 L CB -1.333 40.842 42.059 0.193 0.000 0.910 223 L HN 0.527 nan 8.230 nan 0.000 0.440 224 S N -1.527 114.360 115.700 0.312 0.000 2.392 224 S HA -0.269 4.201 4.470 0.000 0.000 0.232 224 S C 1.731 176.335 174.600 0.005 0.000 1.041 224 S CA 1.495 59.836 58.200 0.235 0.000 1.026 224 S CB -0.839 62.464 63.200 0.170 0.000 0.845 224 S HN 0.519 nan 8.310 nan 0.000 0.465 225 D N 2.386 122.812 120.400 0.044 0.000 2.149 225 D HA 0.040 4.680 4.640 0.000 0.000 0.198 225 D C 2.267 178.577 176.300 0.017 0.000 0.990 225 D CA 1.477 55.496 54.000 0.032 0.000 0.839 225 D CB -0.703 40.133 40.800 0.061 0.000 0.948 225 D HN 0.588 nan 8.370 nan 0.000 0.460 226 A N -0.182 122.636 122.820 -0.004 0.000 1.873 226 A HA -0.191 4.129 4.320 0.000 0.000 0.215 226 A C 1.985 179.527 177.584 -0.069 0.000 1.186 226 A CA 1.119 53.106 52.037 -0.084 0.000 0.616 226 A CB -1.107 17.791 19.000 -0.170 0.000 0.823 226 A HN 0.261 nan 8.150 nan 0.000 0.442 227 Y N 0.082 120.314 120.300 -0.114 0.000 2.128 227 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 227 Y C 2.957 178.761 175.900 -0.160 0.000 1.154 227 Y CA 1.288 59.337 58.100 -0.084 0.000 1.149 227 Y CB -0.681 37.690 38.460 -0.149 0.000 0.976 227 Y HN 0.321 nan 8.280 nan 0.000 0.505 228 A N -0.635 122.040 122.820 -0.242 0.000 1.930 228 A HA -0.173 4.147 4.320 0.000 0.000 0.217 228 A C 2.275 179.977 177.584 0.197 0.000 1.175 228 A CA 2.143 54.140 52.037 -0.066 0.000 0.627 228 A CB -1.214 17.738 19.000 -0.081 0.000 0.815 228 A HN 0.430 nan 8.150 nan 0.000 0.443 229 T N -0.628 113.972 114.554 0.077 0.000 2.746 229 T HA -0.114 4.236 4.350 0.000 0.000 0.267 229 T C 1.616 176.296 174.700 -0.034 0.000 1.039 229 T CA 1.488 63.514 62.100 -0.124 0.000 1.142 229 T CB -0.375 68.401 68.868 -0.154 0.000 0.866 229 T HN 0.440 nan 8.240 nan 0.000 0.444 230 F N 2.596 122.453 119.950 -0.155 0.000 2.095 230 F HA -0.021 4.506 4.527 0.000 0.000 0.298 230 F C 2.462 178.218 175.800 -0.072 0.000 1.104 230 F CA 0.646 58.551 58.000 -0.157 0.000 1.232 230 F CB -1.223 37.692 39.000 -0.142 0.000 0.987 230 F HN 0.161 nan 8.300 nan 0.000 0.475 231 A N 0.604 123.409 122.820 -0.025 0.000 1.884 231 A HA -0.253 4.067 4.320 0.000 0.000 0.219 231 A C 2.218 179.773 177.584 -0.048 0.000 1.197 231 A CA 2.034 54.036 52.037 -0.058 0.000 0.637 231 A CB -1.511 17.576 19.000 0.145 0.000 0.827 231 A HN 0.477 nan 8.150 nan 0.000 0.450 232 L N -1.052 120.180 121.223 0.016 0.000 2.079 232 L HA -0.179 4.161 4.340 0.000 0.000 0.210 232 L C 2.373 179.192 176.870 -0.084 0.000 1.081 232 L CA 2.074 56.904 54.840 -0.017 0.000 0.752 232 L CB -0.393 41.587 42.059 -0.133 0.000 0.896 232 L HN 0.347 nan 8.230 nan 0.000 0.433 233 M N -1.784 117.764 119.600 -0.086 0.000 2.200 233 M HA -0.105 4.375 4.480 0.000 0.000 0.265 233 M C 2.158 178.407 176.300 -0.085 0.000 1.066 233 M CA 1.236 56.501 55.300 -0.058 0.000 1.127 233 M CB -0.845 31.744 32.600 -0.018 0.000 1.379 233 M HN 0.289 nan 8.290 nan 0.000 0.420 234 M N -0.627 118.871 119.600 -0.170 0.000 2.108 234 M HA -0.147 4.333 4.480 0.000 0.000 0.261 234 M C 2.428 178.613 176.300 -0.192 0.000 1.066 234 M CA 1.479 56.657 55.300 -0.205 0.000 1.107 234 M CB -1.557 30.846 32.600 -0.329 0.000 1.356 234 M HN 0.289 nan 8.290 nan 0.000 0.406 235 S N 0.597 116.159 115.700 -0.230 0.000 2.356 235 S HA -0.065 4.405 4.470 0.000 0.000 0.223 235 S C 1.959 176.406 174.600 -0.256 0.000 1.032 235 S CA 0.959 58.953 58.200 -0.343 0.000 1.005 235 S CB -0.173 62.759 63.200 -0.447 0.000 0.867 235 S HN 0.387 nan 8.310 nan 0.000 0.449 236 I N 1.072 121.544 120.570 -0.165 0.000 2.208 236 I HA -0.169 4.001 4.170 0.000 0.000 0.245 236 I C 2.570 178.616 176.117 -0.119 0.000 1.097 236 I CA 1.231 62.457 61.300 -0.124 0.000 1.363 236 I CB -0.351 37.608 38.000 -0.067 0.000 1.051 236 I HN 0.292 nan 8.210 nan 0.000 0.413 237 S N 0.036 115.680 115.700 -0.093 0.000 2.355 237 S HA -0.231 4.239 4.470 0.000 0.000 0.222 237 S C 1.696 176.229 174.600 -0.111 0.000 1.031 237 S CA 1.676 59.832 58.200 -0.073 0.000 0.993 237 S CB -0.305 62.876 63.200 -0.032 0.000 0.859 237 S HN 0.462 nan 8.310 nan 0.000 0.453 238 D N 0.957 121.280 120.400 -0.129 0.000 2.178 238 D HA 0.003 4.643 4.640 0.000 0.000 0.202 238 D C 1.981 178.187 176.300 -0.157 0.000 0.974 238 D CA 0.872 54.795 54.000 -0.128 0.000 0.841 238 D CB -0.182 40.542 40.800 -0.126 0.000 0.953 238 D HN 0.205 nan 8.370 nan 0.000 0.478 239 S N -0.527 115.058 115.700 -0.191 0.000 2.368 239 S HA -0.065 4.405 4.470 0.000 0.000 0.225 239 S C 1.826 176.311 174.600 -0.191 0.000 1.030 239 S CA 0.729 58.806 58.200 -0.205 0.000 0.999 239 S CB -0.112 62.967 63.200 -0.202 0.000 0.844 239 S HN 0.364 nan 8.310 nan 0.000 0.459 240 L N 0.449 121.549 121.223 -0.205 0.000 2.607 240 L HA 0.299 4.639 4.340 0.000 0.000 0.228 240 L C 1.299 178.043 176.870 -0.210 0.000 1.123 240 L CA 0.163 54.867 54.840 -0.227 0.000 0.890 240 L CB -0.773 41.112 42.059 -0.291 0.000 1.103 240 L HN 0.416 nan 8.230 nan 0.000 0.468 241 G N 1.400 110.098 108.800 -0.171 0.000 2.333 241 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 241 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 241 G C 0.085 174.880 174.900 -0.175 0.000 1.059 241 G CA 0.738 45.753 45.100 -0.143 0.000 1.050 241 G HN 0.374 nan 8.290 nan 0.000 0.508 242 T N -1.062 113.383 114.554 -0.181 0.000 2.590 242 T HA 0.727 5.077 4.350 0.000 0.000 0.282 242 T C 0.057 174.706 174.700 -0.084 0.000 0.989 242 T CA 0.407 62.381 62.100 -0.210 0.000 1.091 242 T CB 1.105 69.698 68.868 -0.457 0.000 1.460 242 T HN 1.133 nan 8.240 nan 0.000 0.499 243 N N -1.437 117.253 118.700 -0.018 0.000 2.831 243 N HA 0.381 5.121 4.740 0.000 0.000 0.276 243 N C 0.840 176.446 175.510 0.160 0.000 1.416 243 N CA -0.557 52.533 53.050 0.065 0.000 0.799 243 N CB 0.332 38.858 38.487 0.065 0.000 1.554 243 N HN 0.503 nan 8.380 nan 0.000 0.541 244 C N -0.773 118.637 119.300 0.183 0.000 2.413 244 C HA -0.115 4.345 4.460 0.000 0.000 0.277 244 C C 2.446 177.613 174.990 0.296 0.000 1.265 244 C CA 1.553 60.736 59.018 0.276 0.000 1.752 244 C CB -1.653 26.267 27.740 0.300 0.000 1.998 244 C HN 0.931 nan 8.230 nan 0.000 0.489 245 T N -1.903 112.781 114.554 0.216 0.000 3.163 245 T HA -0.082 4.268 4.350 0.000 0.000 0.260 245 T C 1.316 176.126 174.700 0.183 0.000 1.156 245 T CA 0.551 62.751 62.100 0.165 0.000 1.072 245 T CB -0.584 68.354 68.868 0.116 0.000 0.937 245 T HN 0.435 nan 8.240 nan 0.000 0.528 246 F N 0.859 120.839 119.950 0.050 0.000 2.325 246 F HA 0.180 4.707 4.527 -0.000 0.000 0.299 246 F C 1.740 177.537 175.800 -0.005 0.000 1.090 246 F CA -0.411 57.602 58.000 0.021 0.000 1.392 246 F CB -0.049 38.960 39.000 0.015 0.000 1.053 246 F HN 0.317 nan 8.300 nan 0.000 0.521 247 C N -1.699 117.586 119.300 -0.026 0.000 3.919 247 C HA 0.298 4.758 4.460 0.000 0.000 0.422 247 C C 0.112 174.874 174.990 -0.380 0.000 1.533 247 C CA -0.404 58.463 59.018 -0.251 0.000 2.014 247 C CB -0.661 26.934 27.740 -0.241 0.000 2.967 247 C HN 0.149 nan 8.230 nan 0.000 0.692 248 H N 1.168 120.224 119.070 -0.024 0.000 2.679 248 H HA 0.325 4.881 4.556 0.000 0.000 0.367 248 H C -1.014 174.250 175.328 -0.107 0.000 1.162 248 H CA -0.185 55.825 56.048 -0.064 0.000 1.181 248 H CB 1.289 31.110 29.762 0.099 0.000 1.693 248 H HN 0.052 nan 8.280 nan 0.000 0.538 249 N N 0.944 119.611 118.700 -0.055 0.000 2.439 249 N HA 0.133 4.873 4.740 0.000 0.000 0.249 249 N C 0.718 176.005 175.510 -0.372 0.000 1.003 249 N CA -0.126 52.838 53.050 -0.142 0.000 0.942 249 N CB 1.221 39.638 38.487 -0.117 0.000 1.115 249 N HN 0.713 nan 8.380 nan 0.000 0.505 250 A N 3.728 126.261 122.820 -0.478 0.000 2.032 250 A HA -0.239 4.081 4.320 0.000 0.000 0.221 250 A C 1.891 179.024 177.584 -0.751 0.000 1.165 250 A CA 1.607 53.060 52.037 -0.973 0.000 0.645 250 A CB -0.629 18.096 19.000 -0.457 0.000 0.807 250 A HN 0.883 nan 8.150 nan 0.000 0.453 251 Q N -0.840 118.725 119.800 -0.392 0.000 2.118 251 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 251 Q C 0.464 176.294 176.000 -0.282 0.000 0.998 251 Q CA 1.877 57.525 55.803 -0.258 0.000 0.872 251 Q CB -0.126 28.513 28.738 -0.165 0.000 0.925 251 Q HN 0.558 nan 8.270 nan 0.000 0.414 252 T N -1.377 112.976 114.554 -0.334 0.000 3.186 252 T HA 0.331 4.681 4.350 0.000 0.000 0.320 252 T C -0.233 174.310 174.700 -0.262 0.000 0.955 252 T CA -0.636 61.316 62.100 -0.246 0.000 1.030 252 T CB 0.125 68.920 68.868 -0.122 0.000 1.013 252 T HN 0.167 nan 8.240 nan 0.000 0.454 253 F N 2.397 122.271 119.950 -0.126 0.000 2.293 253 F HA 0.057 4.585 4.527 0.000 0.000 0.300 253 F C 2.578 178.310 175.800 -0.113 0.000 1.086 253 F CA 0.952 58.853 58.000 -0.165 0.000 1.375 253 F CB 0.164 38.948 39.000 -0.360 0.000 1.045 253 F HN 0.692 nan 8.300 nan 0.000 0.516 254 E N -0.131 120.104 120.200 0.058 0.000 2.216 254 E HA -0.043 4.307 4.350 0.000 0.000 0.192 254 E C 0.486 177.064 176.600 -0.036 0.000 0.988 254 E CA 0.548 56.961 56.400 0.022 0.000 0.834 254 E CB -0.509 29.219 29.700 0.047 0.000 0.772 254 E HN 0.188 nan 8.360 nan 0.000 0.479 255 S N 1.146 116.810 115.700 -0.060 0.000 2.545 255 S HA 0.280 4.750 4.470 0.000 0.000 0.275 255 S C -0.590 173.935 174.600 -0.125 0.000 1.299 255 S CA -0.783 57.405 58.200 -0.020 0.000 1.048 255 S CB 0.379 63.572 63.200 -0.011 0.000 0.938 255 S HN 0.233 nan 8.310 nan 0.000 0.496 256 W N 1.523 122.812 121.300 -0.018 0.000 2.090 256 W HA 0.640 5.300 4.660 0.000 0.000 0.609 256 W C 1.376 177.870 176.519 -0.041 0.000 1.671 256 W CA 0.623 57.945 57.345 -0.038 0.000 1.756 256 W CB -0.840 28.581 29.460 -0.064 0.000 2.998 256 W HN 0.969 nan 8.180 nan 0.000 0.761 257 G N 0.419 109.369 108.800 0.250 0.000 2.536 257 G HA2 -0.366 3.594 3.960 0.000 0.000 0.280 257 G HA3 -0.366 3.594 3.960 0.000 0.000 0.280 257 G C 0.986 175.925 174.900 0.065 0.000 1.152 257 G CA 0.680 45.846 45.100 0.109 0.000 0.970 257 G HN 0.431 nan 8.290 nan 0.000 0.549 258 K N 0.775 121.189 120.400 0.024 0.000 2.211 258 K HA -0.000 4.320 4.320 0.000 0.000 0.203 258 K C 2.405 178.994 176.600 -0.017 0.000 1.050 258 K CA 1.338 57.624 56.287 -0.001 0.000 0.945 258 K CB -0.140 32.345 32.500 -0.024 0.000 0.732 258 K HN 0.305 nan 8.250 nan 0.000 0.451 259 K N 0.512 120.896 120.400 -0.027 0.000 2.288 259 K HA 0.064 4.384 4.320 0.000 0.000 0.201 259 K C 0.820 177.357 176.600 -0.106 0.000 1.048 259 K CA 0.485 56.731 56.287 -0.068 0.000 0.956 259 K CB 0.247 32.699 32.500 -0.080 0.000 0.746 259 K HN -0.059 nan 8.250 nan 0.000 0.461 260 S N 0.705 116.346 115.700 -0.097 0.000 2.681 260 S HA 0.351 4.821 4.470 0.000 0.000 0.299 260 S C 0.167 174.720 174.600 -0.079 0.000 1.113 260 S CA -0.791 57.307 58.200 -0.170 0.000 1.013 260 S CB 1.950 64.995 63.200 -0.259 0.000 1.076 260 S HN 0.348 nan 8.310 nan 0.000 0.534 261 T N -1.240 113.240 114.554 -0.122 0.000 2.950 261 T HA 0.488 4.838 4.350 0.000 0.000 0.288 261 T C -2.416 172.255 174.700 -0.047 0.000 1.035 261 T CA -2.089 59.950 62.100 -0.101 0.000 1.028 261 T CB 0.991 69.742 68.868 -0.196 0.000 1.109 261 T HN 0.159 nan 8.240 nan 0.000 0.514 262 P HA -0.070 nan 4.420 nan 0.000 0.218 262 P C 1.444 178.756 177.300 0.020 0.000 1.148 262 P CA 0.935 64.047 63.100 0.021 0.000 0.822 262 P CB 0.022 31.723 31.700 0.002 0.000 0.784 263 Q N -0.897 118.835 119.800 -0.113 0.000 2.181 263 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 263 Q C 2.285 178.276 176.000 -0.014 0.000 0.980 263 Q CA 1.346 57.064 55.803 -0.143 0.000 0.862 263 Q CB -0.668 27.734 28.738 -0.560 0.000 0.905 263 Q HN 0.201 nan 8.270 nan 0.000 0.429 264 R N -0.397 120.084 120.500 -0.032 0.000 2.075 264 R HA -0.071 4.269 4.340 0.000 0.000 0.232 264 R C 1.952 178.456 176.300 0.340 0.000 1.126 264 R CA 1.207 57.326 56.100 0.031 0.000 0.963 264 R CB -0.198 29.963 30.300 -0.230 0.000 0.858 264 R HN 0.300 nan 8.270 nan 0.000 0.435 265 A N 0.942 124.014 122.820 0.421 0.000 1.898 265 A HA -0.108 4.212 4.320 0.000 0.000 0.216 265 A C 2.100 180.021 177.584 0.563 0.000 1.181 265 A CA 1.171 53.481 52.037 0.454 0.000 0.620 265 A CB -0.419 18.759 19.000 0.297 0.000 0.819 265 A HN 0.320 nan 8.150 nan 0.000 0.442 266 I N -0.070 120.773 120.570 0.455 0.000 2.226 266 I HA -0.291 3.879 4.170 0.000 0.000 0.245 266 I C 2.930 179.401 176.117 0.590 0.000 1.100 266 I CA 1.085 62.685 61.300 0.499 0.000 1.374 266 I CB -0.339 37.802 38.000 0.234 0.000 1.057 266 I HN 0.345 nan 8.210 nan 0.000 0.413 267 A N -0.088 122.977 122.820 0.408 0.000 1.972 267 A HA -0.270 4.050 4.320 0.000 0.000 0.219 267 A C 2.113 179.870 177.584 0.289 0.000 1.169 267 A CA 1.422 53.651 52.037 0.320 0.000 0.635 267 A CB -1.168 17.949 19.000 0.195 0.000 0.810 267 A HN 0.680 nan 8.150 nan 0.000 0.446 268 W N -0.721 120.682 121.300 0.172 0.000 2.363 268 W HA -0.160 4.500 4.660 0.000 0.000 0.296 268 W C 1.714 178.181 176.519 -0.086 0.000 1.212 268 W CA 1.679 59.037 57.345 0.022 0.000 1.260 268 W CB -0.300 29.141 29.460 -0.031 0.000 1.131 268 W HN 0.462 nan 8.180 nan 0.000 0.530 269 W N 0.026 121.565 121.300 0.398 0.000 2.467 269 W HA 0.071 4.731 4.660 0.000 0.000 0.275 269 W C 2.557 178.978 176.519 -0.164 0.000 1.239 269 W CA 1.322 58.807 57.345 0.234 0.000 1.266 269 W CB -1.036 28.699 29.460 0.457 0.000 1.112 269 W HN -0.047 nan 8.180 nan 0.000 0.576 270 G N 1.119 109.895 108.800 -0.040 0.000 2.446 270 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 270 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 270 G C 1.395 176.067 174.900 -0.380 0.000 1.168 270 G CA 1.450 46.240 45.100 -0.517 0.000 0.771 270 G HN 0.239 nan 8.290 nan 0.000 0.551 271 I N -0.003 120.387 120.570 -0.301 0.000 2.226 271 I HA -0.135 4.035 4.170 0.000 0.000 0.245 271 I C 3.009 178.902 176.117 -0.374 0.000 1.100 271 I CA 1.000 62.111 61.300 -0.314 0.000 1.374 271 I CB -0.178 37.616 38.000 -0.342 0.000 1.057 271 I HN 0.004 nan 8.210 nan 0.000 0.413 272 R N 0.243 120.458 120.500 -0.475 0.000 2.092 272 R HA -0.094 4.246 4.340 0.000 0.000 0.231 272 R C 2.281 178.243 176.300 -0.563 0.000 1.119 272 R CA 1.364 57.236 56.100 -0.381 0.000 0.970 272 R CB -0.441 29.716 30.300 -0.237 0.000 0.864 272 R HN 0.351 nan 8.270 nan 0.000 0.440 273 M N -0.199 118.831 119.600 -0.950 0.000 2.156 273 M HA -0.124 4.356 4.480 0.000 0.000 0.264 273 M C 1.605 177.472 176.300 -0.722 0.000 1.067 273 M CA 1.514 55.930 55.300 -1.474 0.000 1.131 273 M CB 0.121 31.901 32.600 -1.366 0.000 1.368 273 M HN 0.023 nan 8.290 nan 0.000 0.416 274 V N 0.828 120.467 119.914 -0.458 0.000 2.295 274 V HA -0.293 3.827 4.120 0.000 0.000 0.246 274 V C 2.320 178.322 176.094 -0.153 0.000 1.049 274 V CA 1.973 64.132 62.300 -0.235 0.000 1.024 274 V CB -0.850 30.890 31.823 -0.139 0.000 0.648 274 V HN 0.507 nan 8.190 nan 0.000 0.447 275 R N -0.144 120.254 120.500 -0.170 0.000 2.091 275 R HA -0.223 4.117 4.340 0.000 0.000 0.238 275 R C 2.153 178.432 176.300 -0.035 0.000 1.136 275 R CA 2.023 58.063 56.100 -0.099 0.000 0.959 275 R CB -0.462 29.776 30.300 -0.103 0.000 0.856 275 R HN 0.574 nan 8.270 nan 0.000 0.437 276 D N 0.333 120.711 120.400 -0.036 0.000 2.144 276 D HA -0.095 4.545 4.640 0.000 0.000 0.200 276 D C 1.802 178.223 176.300 0.201 0.000 0.978 276 D CA 0.940 55.019 54.000 0.132 0.000 0.833 276 D CB 0.094 41.077 40.800 0.305 0.000 0.961 276 D HN 0.109 nan 8.370 nan 0.000 0.470 277 L N 0.049 121.325 121.223 0.087 0.000 2.056 277 L HA -0.107 4.233 4.340 0.000 0.000 0.207 277 L C 2.113 179.079 176.870 0.161 0.000 1.078 277 L CA 0.809 55.736 54.840 0.145 0.000 0.749 277 L CB -0.591 41.453 42.059 -0.025 0.000 0.901 277 L HN 0.065 nan 8.230 nan 0.000 0.433 278 N N 0.161 118.911 118.700 0.083 0.000 2.080 278 N HA -0.138 4.602 4.740 0.000 0.000 0.189 278 N C 1.901 177.450 175.510 0.064 0.000 1.036 278 N CA 1.499 54.594 53.050 0.075 0.000 0.846 278 N CB -0.259 38.257 38.487 0.049 0.000 1.015 278 N HN 0.293 nan 8.380 nan 0.000 0.423 279 M N 0.312 119.941 119.600 0.048 0.000 2.123 279 M HA -0.025 4.455 4.480 0.000 0.000 0.263 279 M C 0.977 177.286 176.300 0.015 0.000 1.069 279 M CA 1.170 56.485 55.300 0.024 0.000 1.133 279 M CB -0.128 32.481 32.600 0.015 0.000 1.356 279 M HN 0.096 nan 8.290 nan 0.000 0.415 280 N N -1.283 117.431 118.700 0.024 0.000 2.388 280 N HA 0.026 4.766 4.740 0.000 0.000 0.176 280 N C 0.951 176.275 175.510 -0.309 0.000 1.062 280 N CA 1.006 53.970 53.050 -0.143 0.000 0.895 280 N CB 0.337 38.706 38.487 -0.196 0.000 1.018 280 N HN 0.397 nan 8.380 nan 0.000 0.456 281 Y N -0.134 120.195 120.300 0.048 0.000 2.673 281 Y HA 0.322 4.872 4.550 0.000 0.000 0.278 281 Y C 2.042 177.965 175.900 0.039 0.000 1.127 281 Y CA -0.086 58.043 58.100 0.048 0.000 1.261 281 Y CB 0.161 38.654 38.460 0.055 0.000 1.412 281 Y HN -0.180 nan 8.280 nan 0.000 0.496 282 L N -0.778 120.557 121.223 0.188 0.000 2.130 282 L HA 0.077 4.417 4.340 0.000 0.000 0.200 282 L C 2.559 179.471 176.870 0.071 0.000 1.075 282 L CA 0.994 55.901 54.840 0.112 0.000 0.768 282 L CB -0.638 41.470 42.059 0.082 0.000 0.933 282 L HN 0.169 nan 8.230 nan 0.000 0.451 283 A N 0.639 123.495 122.820 0.061 0.000 1.933 283 A HA -0.091 4.229 4.320 0.000 0.000 0.218 283 A C -0.384 177.220 177.584 0.034 0.000 1.175 283 A CA 1.477 53.539 52.037 0.042 0.000 0.628 283 A CB -1.721 17.299 19.000 0.034 0.000 0.814 283 A HN 0.285 nan 8.150 nan 0.000 0.444 284 P HA 0.003 nan 4.420 nan 0.000 0.237 284 P C 0.937 178.256 177.300 0.032 0.000 1.178 284 P CA 0.484 63.596 63.100 0.020 0.000 0.766 284 P CB -0.066 31.635 31.700 0.001 0.000 0.876 285 L N 0.011 121.263 121.223 0.047 0.000 2.552 285 L HA -0.066 4.274 4.340 0.000 0.000 0.227 285 L C 2.106 179.001 176.870 0.041 0.000 1.146 285 L CA 0.417 55.291 54.840 0.056 0.000 0.858 285 L CB -0.786 41.320 42.059 0.077 0.000 0.969 285 L HN 0.126 nan 8.230 nan 0.000 0.451 286 N N 1.361 120.079 118.700 0.031 0.000 2.149 286 N HA -0.227 4.513 4.740 0.000 0.000 0.188 286 N C 1.693 177.207 175.510 0.007 0.000 1.019 286 N CA 1.709 54.772 53.050 0.022 0.000 0.857 286 N CB -0.417 38.085 38.487 0.026 0.000 0.997 286 N HN 0.243 nan 8.380 nan 0.000 0.426 287 A N -0.109 122.717 122.820 0.011 0.000 2.067 287 A HA 0.053 4.373 4.320 0.000 0.000 0.219 287 A C 2.087 179.672 177.584 0.002 0.000 1.158 287 A CA 1.351 53.391 52.037 0.005 0.000 0.661 287 A CB -0.376 18.631 19.000 0.011 0.000 0.801 287 A HN 0.418 nan 8.150 nan 0.000 0.452 288 S N -1.087 114.621 115.700 0.013 0.000 2.524 288 S HA 0.365 4.835 4.470 0.000 0.000 0.215 288 S C 0.320 174.905 174.600 -0.024 0.000 0.986 288 S CA -0.282 57.934 58.200 0.025 0.000 0.911 288 S CB -0.012 63.231 63.200 0.072 0.000 0.805 288 S HN 0.397 nan 8.310 nan 0.000 0.501 289 L N 3.297 124.479 121.223 -0.069 0.000 2.322 289 L HA 0.444 4.784 4.340 0.000 0.000 0.279 289 L C -2.204 174.519 176.870 -0.245 0.000 1.036 289 L CA -2.373 52.349 54.840 -0.197 0.000 0.807 289 L CB 0.916 42.929 42.059 -0.078 0.000 1.226 289 L HN -0.028 nan 8.230 nan 0.000 0.433 290 P HA 0.044 nan 4.420 nan 0.000 0.272 290 P C 0.088 177.305 177.300 -0.138 0.000 1.230 290 P CA -0.325 62.618 63.100 -0.262 0.000 0.788 290 P CB 0.958 32.462 31.700 -0.327 0.000 0.949 291 A N 1.883 124.652 122.820 -0.085 0.000 2.019 291 A HA -0.176 4.144 4.320 0.000 0.000 0.219 291 A C 2.283 179.847 177.584 -0.033 0.000 1.164 291 A CA 2.112 54.121 52.037 -0.046 0.000 0.644 291 A CB -1.603 17.374 19.000 -0.038 0.000 0.805 291 A HN 0.673 nan 8.150 nan 0.000 0.449 292 S N -0.664 115.014 115.700 -0.037 0.000 2.442 292 S HA -0.147 4.323 4.470 0.000 0.000 0.236 292 S C 1.824 176.430 174.600 0.010 0.000 1.007 292 S CA 1.136 59.327 58.200 -0.016 0.000 0.965 292 S CB -0.309 62.889 63.200 -0.004 0.000 0.773 292 S HN 0.538 nan 8.310 nan 0.000 0.504 293 R N 0.358 120.869 120.500 0.018 0.000 2.223 293 R HA 0.407 4.747 4.340 0.000 0.000 0.198 293 R C 0.651 177.045 176.300 0.157 0.000 0.984 293 R CA 0.024 56.175 56.100 0.084 0.000 1.018 293 R CB -0.557 29.782 30.300 0.064 0.000 0.945 293 R HN 0.446 nan 8.270 nan 0.000 0.479 294 L N -0.013 121.266 121.223 0.093 0.000 2.453 294 L HA 0.272 4.612 4.340 0.000 0.000 0.261 294 L C 1.295 178.216 176.870 0.085 0.000 1.179 294 L CA -0.391 54.529 54.840 0.133 0.000 0.813 294 L CB 0.511 42.602 42.059 0.053 0.000 1.110 294 L HN 0.049 nan 8.230 nan 0.000 0.466 295 G N 0.153 109.038 108.800 0.142 0.000 2.563 295 G HA2 0.223 4.183 3.960 0.000 0.000 0.283 295 G HA3 0.223 4.183 3.960 0.000 0.000 0.283 295 G C 0.623 175.492 174.900 -0.051 0.000 1.309 295 G CA -0.555 44.505 45.100 -0.068 0.000 1.022 295 G HN 0.681 nan 8.290 nan 0.000 0.501 296 R N -0.874 119.577 120.500 -0.081 0.000 2.285 296 R HA -0.035 4.305 4.340 0.000 0.000 0.213 296 R C 1.576 177.864 176.300 -0.021 0.000 1.068 296 R CA 0.857 56.924 56.100 -0.055 0.000 1.004 296 R CB 0.100 30.361 30.300 -0.065 0.000 0.873 296 R HN 0.532 nan 8.270 nan 0.000 0.467 297 Q N -0.701 119.102 119.800 0.004 0.000 2.188 297 Q HA 0.182 4.522 4.340 0.000 0.000 0.212 297 Q C 0.442 176.455 176.000 0.021 0.000 0.846 297 Q CA 0.223 56.034 55.803 0.012 0.000 0.989 297 Q CB 1.506 30.257 28.738 0.022 0.000 1.114 297 Q HN 0.421 nan 8.270 nan 0.000 0.488 298 G N 1.975 110.788 108.800 0.023 0.000 2.143 298 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 298 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 298 G C 0.014 174.940 174.900 0.045 0.000 0.991 298 G CA 0.494 45.609 45.100 0.025 0.000 0.689 298 G HN 0.434 nan 8.290 nan 0.000 0.522 299 E N 0.416 120.663 120.200 0.077 0.000 2.318 299 E HA 0.714 5.064 4.350 0.000 0.000 0.265 299 E C 0.314 176.983 176.600 0.115 0.000 1.069 299 E CA -0.085 56.370 56.400 0.092 0.000 0.893 299 E CB 1.554 31.322 29.700 0.113 0.000 1.076 299 E HN 0.963 nan 8.360 nan 0.000 0.414 300 A N 2.613 125.475 122.820 0.070 0.000 2.293 300 A HA 0.532 4.852 4.320 0.000 0.000 0.302 300 A C -2.310 175.239 177.584 -0.058 0.000 1.119 300 A CA -1.706 50.355 52.037 0.041 0.000 0.823 300 A CB 0.060 19.078 19.000 0.031 0.000 1.097 300 A HN 0.504 nan 8.150 nan 0.000 0.491 301 P HA 0.236 nan 4.420 nan 0.000 0.267 301 P C -0.596 176.559 177.300 -0.240 0.000 1.205 301 P CA 0.328 63.147 63.100 -0.467 0.000 0.765 301 P CB 0.518 31.953 31.700 -0.442 0.000 0.828 302 Q N 1.072 120.729 119.800 -0.238 0.000 2.418 302 Q HA 0.785 5.125 4.340 0.000 0.000 0.276 302 Q C -0.717 175.207 176.000 -0.128 0.000 1.081 302 Q CA -1.082 54.687 55.803 -0.056 0.000 0.864 302 Q CB 2.037 30.892 28.738 0.195 0.000 1.384 302 Q HN 0.448 nan 8.270 nan 0.000 0.467 303 A N 0.880 123.694 122.820 -0.010 0.000 2.337 303 A HA 0.648 4.968 4.320 0.000 0.000 0.331 303 A C -1.215 176.398 177.584 0.049 0.000 1.137 303 A CA -0.493 51.518 52.037 -0.044 0.000 0.807 303 A CB 0.795 19.768 19.000 -0.045 0.000 1.250 303 A HN 0.758 nan 8.150 nan 0.000 0.468 304 D N -0.684 119.716 120.400 -0.001 0.000 2.758 304 D HA 0.298 4.938 4.640 0.000 0.000 0.262 304 D C 0.890 177.209 176.300 0.033 0.000 1.113 304 D CA -0.145 53.904 54.000 0.082 0.000 1.114 304 D CB 0.075 40.944 40.800 0.116 0.000 1.363 304 D HN 0.254 nan 8.370 nan 0.000 0.617 305 C N -0.818 118.499 119.300 0.028 0.000 2.425 305 C HA 0.027 4.487 4.460 0.000 0.000 0.277 305 C C 2.566 177.576 174.990 0.032 0.000 1.280 305 C CA 0.795 59.831 59.018 0.029 0.000 1.744 305 C CB -1.171 26.535 27.740 -0.056 0.000 1.989 305 C HN 0.605 nan 8.230 nan 0.000 0.491 306 R N 1.026 121.484 120.500 -0.069 0.000 2.081 306 R HA -0.145 4.195 4.340 0.000 0.000 0.235 306 R C 2.082 178.266 176.300 -0.194 0.000 1.131 306 R CA 1.979 57.963 56.100 -0.194 0.000 0.960 306 R CB -0.513 29.624 30.300 -0.272 0.000 0.856 306 R HN 0.537 nan 8.270 nan 0.000 0.436 307 T N -0.324 114.184 114.554 -0.077 0.000 2.680 307 T HA -0.270 4.080 4.350 0.000 0.000 0.268 307 T C 1.915 176.565 174.700 -0.082 0.000 1.033 307 T CA 1.683 63.758 62.100 -0.041 0.000 1.152 307 T CB -0.396 68.438 68.868 -0.056 0.000 0.859 307 T HN 0.425 nan 8.240 nan 0.000 0.452 308 C N -0.222 119.025 119.300 -0.090 0.000 2.520 308 C HA 0.142 4.602 4.460 0.000 0.000 0.291 308 C C 2.634 177.493 174.990 -0.219 0.000 1.364 308 C CA -0.301 58.618 59.018 -0.165 0.000 1.781 308 C CB -0.889 26.739 27.740 -0.187 0.000 2.171 308 C HN 0.618 nan 8.230 nan 0.000 0.516 309 H N 0.626 119.617 119.070 -0.132 0.000 2.395 309 H HA -0.037 4.519 4.556 0.000 0.000 0.299 309 H C 0.734 175.936 175.328 -0.211 0.000 1.070 309 H CA 0.893 56.848 56.048 -0.154 0.000 1.356 309 H CB -0.298 29.384 29.762 -0.133 0.000 1.401 309 H HN 0.582 nan 8.280 nan 0.000 0.524 310 Q N -0.670 119.014 119.800 -0.193 0.000 2.411 310 Q HA -0.243 4.097 4.340 0.000 0.000 0.305 310 Q C 0.817 176.677 176.000 -0.234 0.000 1.273 310 Q CA 0.344 55.924 55.803 -0.372 0.000 0.895 310 Q CB -1.647 26.945 28.738 -0.243 0.000 1.198 310 Q HN 0.836 nan 8.270 nan 0.000 0.470 311 G N -2.562 106.122 108.800 -0.193 0.000 2.159 311 G HA2 -0.221 3.739 3.960 0.000 0.000 0.227 311 G HA3 -0.221 3.739 3.960 0.000 0.000 0.227 311 G C -0.007 174.810 174.900 -0.138 0.000 0.986 311 G CA -0.133 44.881 45.100 -0.143 0.000 0.651 311 G HN 0.427 nan 8.290 nan 0.000 0.523 312 V N 1.070 120.895 119.914 -0.148 0.000 2.588 312 V HA 0.579 4.699 4.120 0.000 0.000 0.304 312 V C 1.659 177.682 176.094 -0.118 0.000 1.042 312 V CA 0.194 62.343 62.300 -0.253 0.000 0.877 312 V CB 1.418 32.938 31.823 -0.505 0.000 0.996 312 V HN 0.664 nan 8.190 nan 0.000 0.425 313 T N 0.691 115.126 114.554 -0.199 0.000 2.803 313 T HA -0.072 4.278 4.350 0.000 0.000 0.269 313 T C 0.617 175.400 174.700 0.139 0.000 1.052 313 T CA 1.102 63.152 62.100 -0.084 0.000 1.136 313 T CB -0.076 68.656 68.868 -0.227 0.000 0.864 313 T HN 0.537 nan 8.240 nan 0.000 0.467 314 K N 2.217 122.594 120.400 -0.039 0.000 2.323 314 K HA 0.431 4.751 4.320 0.000 0.000 0.259 314 K C -3.116 173.368 176.600 -0.194 0.000 0.947 314 K CA -2.660 53.592 56.287 -0.058 0.000 0.819 314 K CB 2.085 34.554 32.500 -0.051 0.000 1.109 314 K HN 0.048 nan 8.250 nan 0.000 0.429 315 P HA 0.030 nan 4.420 nan 0.000 0.267 315 P C -0.351 176.903 177.300 -0.078 0.000 1.209 315 P CA 0.012 62.956 63.100 -0.260 0.000 0.763 315 P CB 0.320 31.810 31.700 -0.350 0.000 0.816 316 L N 2.903 124.131 121.223 0.009 0.000 3.843 316 L HA -0.250 4.090 4.340 0.000 0.000 0.411 316 L C -0.021 177.071 176.870 0.370 0.000 1.205 316 L CA 0.219 55.199 54.840 0.232 0.000 0.945 316 L CB -2.486 39.712 42.059 0.231 0.000 1.929 316 L HN 0.407 nan 8.230 nan 0.000 0.934 317 F N -1.055 118.925 119.950 0.050 0.000 3.091 317 F HA -0.149 4.378 4.527 -0.000 0.000 0.288 317 F C 1.610 177.442 175.800 0.053 0.000 0.907 317 F CA 1.758 59.789 58.000 0.051 0.000 1.028 317 F CB -1.878 37.153 39.000 0.051 0.000 1.022 317 F HN 0.461 nan 8.300 nan 0.000 0.665 318 G N -1.050 107.828 108.800 0.131 0.000 2.153 318 G HA2 0.032 3.992 3.960 0.000 0.000 0.252 318 G HA3 0.032 3.992 3.960 0.000 0.000 0.252 318 G C 0.401 175.371 174.900 0.116 0.000 0.994 318 G CA 0.128 45.287 45.100 0.099 0.000 0.698 318 G HN 1.721 nan 8.290 nan 0.000 0.521 319 A N -0.199 122.721 122.820 0.168 0.000 2.492 319 A HA 0.669 4.989 4.320 0.000 0.000 0.254 319 A C 0.720 178.384 177.584 0.133 0.000 1.091 319 A CA 1.206 53.336 52.037 0.155 0.000 0.768 319 A CB 0.668 19.821 19.000 0.255 0.000 1.028 319 A HN 1.581 nan 8.150 nan 0.000 0.498 320 S N 1.369 117.097 115.700 0.045 0.000 2.536 320 S HA 0.657 5.127 4.470 0.000 0.000 0.298 320 S C 0.162 174.757 174.600 -0.009 0.000 1.083 320 S CA -0.846 57.378 58.200 0.040 0.000 0.995 320 S CB 0.759 63.981 63.200 0.038 0.000 1.058 320 S HN 0.635 nan 8.310 nan 0.000 0.488 321 R N 3.354 123.884 120.500 0.050 0.000 2.659 321 R HA 0.207 4.547 4.340 0.000 0.000 0.418 321 R C 0.851 177.266 176.300 0.190 0.000 1.076 321 R CA -0.201 55.980 56.100 0.136 0.000 1.093 321 R CB -0.423 30.055 30.300 0.296 0.000 1.400 321 R HN 0.591 nan 8.270 nan 0.000 0.583 322 L N 1.315 122.600 121.223 0.102 0.000 2.027 322 L HA -0.095 4.245 4.340 0.000 0.000 0.206 322 L C 2.038 178.954 176.870 0.076 0.000 1.074 322 L CA 1.970 56.866 54.840 0.093 0.000 0.745 322 L CB 0.003 42.097 42.059 0.058 0.000 0.898 322 L HN 0.025 nan 8.230 nan 0.000 0.433 323 K N -0.651 119.769 120.400 0.034 0.000 2.062 323 K HA -0.118 4.202 4.320 0.000 0.000 0.205 323 K C 1.746 178.326 176.600 -0.034 0.000 1.051 323 K CA 1.421 57.711 56.287 0.004 0.000 0.941 323 K CB -0.238 32.255 32.500 -0.011 0.000 0.719 323 K HN 0.396 nan 8.250 nan 0.000 0.440 324 D N -0.046 120.301 120.400 -0.087 0.000 2.144 324 D HA -0.140 4.500 4.640 0.000 0.000 0.199 324 D C 0.118 176.152 176.300 -0.444 0.000 0.984 324 D CA 1.359 55.184 54.000 -0.292 0.000 0.834 324 D CB 0.077 40.639 40.800 -0.398 0.000 0.955 324 D HN 0.254 nan 8.370 nan 0.000 0.465 325 Y N 0.100 120.449 120.300 0.082 0.000 2.863 325 Y HA 0.234 4.784 4.550 0.000 0.000 0.348 325 Y C -1.668 174.283 175.900 0.084 0.000 1.028 325 Y CA -1.807 56.358 58.100 0.108 0.000 1.213 325 Y CB 1.606 40.186 38.460 0.201 0.000 1.120 325 Y HN -0.095 nan 8.280 nan 0.000 0.598 326 P HA -0.147 nan 4.420 nan 0.000 0.229 326 P C 1.083 178.454 177.300 0.119 0.000 1.160 326 P CA 1.109 64.275 63.100 0.111 0.000 0.777 326 P CB 0.470 32.210 31.700 0.067 0.000 0.814 327 E N 0.861 121.148 120.200 0.146 0.000 2.338 327 E HA -0.105 4.245 4.350 0.000 0.000 0.197 327 E C 1.528 178.202 176.600 0.124 0.000 1.007 327 E CA 0.716 57.195 56.400 0.131 0.000 0.849 327 E CB -0.967 28.820 29.700 0.145 0.000 0.774 327 E HN 0.328 nan 8.360 nan 0.000 0.506 328 L N 0.343 121.650 121.223 0.139 0.000 2.592 328 L HA 0.301 4.641 4.340 0.000 0.000 0.227 328 L C 0.892 177.811 176.870 0.083 0.000 1.127 328 L CA 0.331 55.236 54.840 0.108 0.000 0.884 328 L CB 0.185 42.312 42.059 0.113 0.000 1.065 328 L HN 0.280 nan 8.230 nan 0.000 0.457 329 G N 0.049 108.900 108.800 0.085 0.000 2.375 329 G HA2 -0.022 3.938 3.960 0.000 0.000 0.663 329 G HA3 -0.022 3.938 3.960 0.000 0.000 0.663 329 G C -3.191 171.746 174.900 0.062 0.000 1.391 329 G CA -1.122 44.017 45.100 0.066 0.000 0.949 329 G HN -0.220 nan 8.290 nan 0.000 0.646 330 P HA 0.585 nan 4.420 nan 0.000 0.276 330 P C -0.363 176.960 177.300 0.037 0.000 1.244 330 P CA -0.489 62.633 63.100 0.036 0.000 0.801 330 P CB 1.042 32.754 31.700 0.021 0.000 1.006 331 I N 1.526 122.116 120.570 0.033 0.000 2.354 331 I HA 0.239 4.409 4.170 0.000 0.000 0.286 331 I C 1.180 177.311 176.117 0.023 0.000 1.007 331 I CA -0.940 60.380 61.300 0.035 0.000 1.167 331 I CB 0.797 38.824 38.000 0.044 0.000 1.320 331 I HN 0.353 nan 8.210 nan 0.000 0.458 332 K N 0.000 120.413 120.400 0.021 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.295 56.287 0.013 0.000 0.838 332 K CB 0.000 32.508 32.500 0.013 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543