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 2vmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE GVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.686 32.600 0.143 0.000 1.302 2 K N 0.540 120.826 120.400 -0.190 0.000 2.424 2 K HA 0.240 4.565 4.320 0.008 0.000 0.198 2 K C 0.444 176.678 176.600 -0.611 0.000 1.190 2 K CA 1.059 57.068 56.287 -0.464 0.000 0.935 2 K CB 0.670 32.771 32.500 -0.666 0.000 1.087 2 K HN 0.729 nan 8.250 nan 0.000 0.524 3 Y N -0.394 119.832 120.300 -0.122 0.000 2.535 3 Y HA 0.070 4.623 4.550 0.006 0.000 0.264 3 Y C 1.679 177.495 175.900 -0.140 0.000 1.087 3 Y CA -0.195 57.837 58.100 -0.115 0.000 1.285 3 Y CB 0.161 38.577 38.460 -0.074 0.000 1.200 3 Y HN -0.106 nan 8.280 nan 0.000 0.514 4 L N 1.740 122.949 121.223 -0.023 0.000 2.056 4 L HA 0.036 4.381 4.340 0.008 0.000 0.207 4 L C -0.990 175.733 176.870 -0.245 0.000 1.078 4 L CA 1.678 56.482 54.840 -0.060 0.000 0.749 4 L CB -1.325 40.769 42.059 0.057 0.000 0.901 4 L HN -0.042 nan 8.230 nan 0.000 0.433 5 P HA -0.176 nan 4.420 nan 0.000 0.218 5 P C 1.390 178.492 177.300 -0.330 0.000 1.149 5 P CA 1.160 63.726 63.100 -0.890 0.000 0.817 5 P CB 0.125 31.071 31.700 -1.257 0.000 0.785 6 Q N -0.481 119.176 119.800 -0.239 0.000 2.123 6 Q HA -0.148 4.197 4.340 0.008 0.000 0.196 6 Q C 2.312 178.276 176.000 -0.061 0.000 0.958 6 Q CA 1.402 57.132 55.803 -0.121 0.000 0.841 6 Q CB -0.704 27.973 28.738 -0.102 0.000 0.915 6 Q HN 0.051 nan 8.270 nan 0.000 0.455 7 Q N 0.185 119.958 119.800 -0.044 0.000 2.049 7 Q HA -0.051 4.294 4.340 0.008 0.000 0.198 7 Q C -0.378 175.620 176.000 -0.002 0.000 0.971 7 Q CA 1.541 57.338 55.803 -0.010 0.000 0.833 7 Q CB 0.305 29.047 28.738 0.008 0.000 0.896 7 Q HN 0.134 nan 8.270 nan 0.000 0.434 8 D N -1.123 119.281 120.400 0.006 0.000 2.363 8 D HA 0.216 4.860 4.640 0.008 0.000 0.258 8 D C -2.254 174.094 176.300 0.080 0.000 1.259 8 D CA -1.782 52.241 54.000 0.038 0.000 0.921 8 D CB 1.577 42.405 40.800 0.048 0.000 1.201 8 D HN 0.005 nan 8.370 nan 0.000 0.524 9 P HA -0.082 nan 4.420 nan 0.000 0.217 9 P C 1.386 178.763 177.300 0.128 0.000 1.150 9 P CA 1.003 64.171 63.100 0.113 0.000 0.832 9 P CB 0.628 32.367 31.700 0.065 0.000 0.787 10 Q N -0.709 119.138 119.800 0.079 0.000 2.079 10 Q HA -0.083 4.262 4.340 0.008 0.000 0.200 10 Q C 2.079 178.114 176.000 0.058 0.000 0.974 10 Q CA 1.243 57.080 55.803 0.056 0.000 0.840 10 Q CB -0.630 28.130 28.738 0.035 0.000 0.898 10 Q HN 0.113 nan 8.270 nan 0.000 0.430 11 V N 0.272 120.232 119.914 0.077 0.000 2.453 11 V HA -0.202 3.923 4.120 0.008 0.000 0.247 11 V C 1.839 177.994 176.094 0.102 0.000 1.048 11 V CA 1.396 63.740 62.300 0.072 0.000 1.049 11 V CB -0.488 31.378 31.823 0.071 0.000 0.672 11 V HN 0.298 nan 8.190 nan 0.000 0.457 12 F N 1.564 121.513 119.950 -0.002 0.000 2.146 12 F HA -0.068 4.463 4.527 0.006 0.000 0.298 12 F C 2.272 178.069 175.800 -0.005 0.000 1.096 12 F CA 1.191 59.189 58.000 -0.003 0.000 1.275 12 F CB -0.539 38.459 39.000 -0.004 0.000 1.008 12 F HN 0.076 nan 8.300 nan 0.000 0.480 13 A N 0.481 123.281 122.820 -0.033 0.000 1.883 13 A HA -0.106 4.219 4.320 0.008 0.000 0.217 13 A C 2.441 179.936 177.584 -0.149 0.000 1.186 13 A CA 1.982 53.950 52.037 -0.116 0.000 0.624 13 A CB -1.601 17.395 19.000 -0.007 0.000 0.822 13 A HN 0.483 nan 8.150 nan 0.000 0.444 14 A N -0.199 122.569 122.820 -0.086 0.000 1.902 14 A HA -0.084 4.241 4.320 0.008 0.000 0.217 14 A C 2.126 179.649 177.584 -0.102 0.000 1.181 14 A CA 1.549 53.544 52.037 -0.070 0.000 0.623 14 A CB -0.603 18.378 19.000 -0.031 0.000 0.818 14 A HN 0.513 nan 8.150 nan 0.000 0.443 15 I N -0.593 119.894 120.570 -0.140 0.000 2.252 15 I HA -0.193 3.982 4.170 0.008 0.000 0.245 15 I C 2.474 178.459 176.117 -0.219 0.000 1.102 15 I CA 1.165 62.374 61.300 -0.150 0.000 1.385 15 I CB -0.310 37.616 38.000 -0.124 0.000 1.064 15 I HN 0.278 nan 8.210 nan 0.000 0.414 16 E N 0.633 120.609 120.200 -0.374 0.000 2.072 16 E HA -0.221 4.133 4.350 0.008 0.000 0.191 16 E C 2.172 178.658 176.600 -0.190 0.000 0.985 16 E CA 1.156 57.345 56.400 -0.352 0.000 0.801 16 E CB -0.226 29.164 29.700 -0.517 0.000 0.750 16 E HN 0.569 nan 8.360 nan 0.000 0.452 17 Q N 0.353 120.061 119.800 -0.153 0.000 2.061 17 Q HA -0.217 4.128 4.340 0.008 0.000 0.204 17 Q C 2.145 178.108 176.000 -0.061 0.000 0.984 17 Q CA 1.762 57.513 55.803 -0.087 0.000 0.846 17 Q CB -0.117 28.582 28.738 -0.066 0.000 0.902 17 Q HN 0.111 nan 8.270 nan 0.000 0.421 18 E N 0.976 121.138 120.200 -0.063 0.000 2.077 18 E HA -0.196 4.158 4.350 0.008 0.000 0.193 18 E C 1.829 178.411 176.600 -0.031 0.000 0.989 18 E CA 1.307 57.687 56.400 -0.033 0.000 0.800 18 E CB -0.047 29.636 29.700 -0.028 0.000 0.746 18 E HN 0.144 nan 8.360 nan 0.000 0.452 19 R N 0.121 120.583 120.500 -0.062 0.000 2.083 19 R HA -0.116 4.229 4.340 0.008 0.000 0.237 19 R C 2.269 178.538 176.300 -0.053 0.000 1.137 19 R CA 1.844 57.905 56.100 -0.065 0.000 0.951 19 R CB -0.068 30.175 30.300 -0.096 0.000 0.851 19 R HN 0.112 nan 8.270 nan 0.000 0.434 20 K N -0.262 120.106 120.400 -0.053 0.000 2.057 20 K HA -0.167 4.158 4.320 0.008 0.000 0.207 20 K C 2.227 178.840 176.600 0.022 0.000 1.049 20 K CA 1.127 57.400 56.287 -0.023 0.000 0.931 20 K CB -0.193 32.285 32.500 -0.036 0.000 0.714 20 K HN 0.130 nan 8.250 nan 0.000 0.440 21 R N 1.566 122.071 120.500 0.009 0.000 2.081 21 R HA -0.171 4.173 4.340 0.008 0.000 0.235 21 R C 2.058 178.379 176.300 0.035 0.000 1.131 21 R CA 1.554 57.668 56.100 0.024 0.000 0.960 21 R CB -0.036 30.275 30.300 0.018 0.000 0.856 21 R HN 0.298 nan 8.270 nan 0.000 0.436 22 Q N -1.188 118.628 119.800 0.025 0.000 2.135 22 Q HA -0.246 4.099 4.340 0.008 0.000 0.204 22 Q C 1.916 177.864 176.000 -0.086 0.000 0.981 22 Q CA 2.054 57.863 55.803 0.009 0.000 0.856 22 Q CB -0.176 28.542 28.738 -0.034 0.000 0.902 22 Q HN 0.569 nan 8.270 nan 0.000 0.425 23 H N -0.331 118.651 119.070 -0.147 0.000 2.355 23 H HA 0.080 4.640 4.556 0.007 0.000 0.303 23 H C 1.906 177.210 175.328 -0.040 0.000 1.061 23 H CA 1.360 57.331 56.048 -0.128 0.000 1.368 23 H CB 0.029 29.724 29.762 -0.111 0.000 1.412 23 H HN 0.211 nan 8.280 nan 0.000 0.523 24 A N 1.123 123.996 122.820 0.087 0.000 1.902 24 A HA -0.041 4.283 4.320 0.008 0.000 0.217 24 A C 1.197 178.788 177.584 0.013 0.000 1.181 24 A CA 0.953 53.028 52.037 0.062 0.000 0.623 24 A CB -0.175 18.872 19.000 0.078 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 K N -0.607 119.803 120.400 0.016 0.000 2.090 25 K HA 0.543 4.868 4.320 0.008 0.000 0.249 25 K C -0.967 175.644 176.600 0.019 0.000 0.995 25 K CA -0.446 55.857 56.287 0.026 0.000 0.914 25 K CB 1.146 33.668 32.500 0.036 0.000 1.057 25 K HN 0.240 nan 8.250 nan 0.000 0.462 26 I N 2.255 122.843 120.570 0.031 0.000 2.287 26 I HA 0.056 4.230 4.170 0.008 0.000 0.290 26 I C -0.033 176.092 176.117 0.014 0.000 1.069 26 I CA -0.327 60.982 61.300 0.015 0.000 1.237 26 I CB 0.763 38.802 38.000 0.065 0.000 1.418 26 I HN 0.444 nan 8.210 nan 0.000 0.481 27 E N 6.720 126.936 120.200 0.026 0.000 2.003 27 E HA 0.230 4.584 4.350 0.008 0.000 0.279 27 E C 0.018 176.596 176.600 -0.037 0.000 1.132 27 E CA 0.135 56.552 56.400 0.028 0.000 0.888 27 E CB 0.483 30.253 29.700 0.117 0.000 1.056 27 E HN 0.557 nan 8.360 nan 0.000 0.399 28 L N 5.281 126.487 121.223 -0.028 0.000 2.965 28 L HA 0.343 4.688 4.340 0.008 0.000 0.254 28 L C 0.021 176.874 176.870 -0.028 0.000 1.220 28 L CA -0.332 54.488 54.840 -0.034 0.000 1.023 28 L CB 0.086 42.129 42.059 -0.026 0.000 1.355 28 L HN 0.513 nan 8.230 nan 0.000 0.545 29 I N 1.003 121.557 120.570 -0.027 0.000 2.494 29 I HA -0.013 4.162 4.170 0.008 0.000 0.289 29 I C 1.698 177.826 176.117 0.018 0.000 1.106 29 I CA -0.076 61.221 61.300 -0.005 0.000 1.369 29 I CB 1.309 39.307 38.000 -0.004 0.000 1.410 29 I HN 0.205 nan 8.210 nan 0.000 0.523 30 A N 4.849 127.705 122.820 0.059 0.000 1.986 30 A HA -0.206 4.118 4.320 0.008 0.000 0.220 30 A C 2.160 179.897 177.584 0.254 0.000 1.171 30 A CA 2.264 54.388 52.037 0.143 0.000 0.640 30 A CB -0.484 18.574 19.000 0.096 0.000 0.811 30 A HN 0.790 nan 8.150 nan 0.000 0.451 31 S N -0.905 114.900 115.700 0.174 0.000 2.605 31 S HA 0.224 4.699 4.470 0.008 0.000 0.217 31 S C 0.277 174.864 174.600 -0.022 0.000 0.958 31 S CA -0.310 57.882 58.200 -0.015 0.000 0.919 31 S CB 0.039 63.215 63.200 -0.040 0.000 0.780 31 S HN 0.625 nan 8.310 nan 0.000 0.507 32 E N 1.199 121.385 120.200 -0.024 0.000 2.212 32 E HA 0.541 4.896 4.350 0.008 0.000 0.270 32 E C -0.660 175.824 176.600 -0.193 0.000 0.956 32 E CA -0.781 55.564 56.400 -0.092 0.000 0.825 32 E CB 0.950 30.575 29.700 -0.126 0.000 1.167 32 E HN 0.138 nan 8.360 nan 0.000 0.400 33 N N 0.412 118.946 118.700 -0.275 0.000 3.039 33 N HA 0.390 5.134 4.740 0.008 0.000 0.257 33 N C -1.898 173.320 175.510 -0.486 0.000 1.497 33 N CA -0.560 52.272 53.050 -0.363 0.000 0.861 33 N CB 1.119 39.559 38.487 -0.079 0.000 1.479 33 N HN 0.200 nan 8.380 nan 0.000 0.547 34 F N 1.147 121.116 119.950 0.031 0.000 2.460 34 F HA 0.339 4.869 4.527 0.006 0.000 0.341 34 F C 0.608 176.409 175.800 0.002 0.000 1.130 34 F CA -0.929 57.077 58.000 0.011 0.000 0.962 34 F CB 1.018 40.017 39.000 -0.002 0.000 1.171 34 F HN 0.125 nan 8.300 nan 0.000 0.436 35 V N 0.554 120.576 119.914 0.180 0.000 2.924 35 V HA 0.543 4.668 4.120 0.008 0.000 0.305 35 V C 0.497 176.636 176.094 0.074 0.000 1.073 35 V CA -0.915 61.442 62.300 0.094 0.000 1.098 35 V CB 0.864 32.725 31.823 0.064 0.000 1.000 35 V HN 0.834 nan 8.190 nan 0.000 0.484 36 S N 3.225 118.947 115.700 0.036 0.000 2.584 36 S HA 0.266 4.741 4.470 0.008 0.000 0.270 36 S C 0.885 175.494 174.600 0.015 0.000 1.346 36 S CA -0.099 58.112 58.200 0.019 0.000 1.018 36 S CB 0.481 63.683 63.200 0.003 0.000 0.899 36 S HN 0.759 nan 8.310 nan 0.000 0.542 37 R N 0.919 121.425 120.500 0.009 0.000 2.189 37 R HA -0.040 4.304 4.340 0.008 0.000 0.223 37 R C 2.433 178.734 176.300 0.001 0.000 1.092 37 R CA 1.119 57.223 56.100 0.006 0.000 0.989 37 R CB -0.803 29.499 30.300 0.003 0.000 0.876 37 R HN 0.818 nan 8.270 nan 0.000 0.457 38 A N 0.541 123.358 122.820 -0.004 0.000 1.898 38 A HA -0.089 4.235 4.320 0.008 0.000 0.216 38 A C 2.277 179.849 177.584 -0.019 0.000 1.181 38 A CA 1.125 53.154 52.037 -0.013 0.000 0.620 38 A CB -0.404 18.586 19.000 -0.017 0.000 0.819 38 A HN 0.102 nan 8.150 nan 0.000 0.442 39 V N -0.147 119.755 119.914 -0.021 0.000 2.343 39 V HA -0.327 3.798 4.120 0.008 0.000 0.247 39 V C 2.640 178.726 176.094 -0.013 0.000 1.051 39 V CA 2.354 64.636 62.300 -0.030 0.000 1.036 39 V CB -0.693 31.112 31.823 -0.029 0.000 0.654 39 V HN 0.580 nan 8.190 nan 0.000 0.451 40 M N -0.731 118.870 119.600 0.002 0.000 2.117 40 M HA -0.215 4.270 4.480 0.008 0.000 0.262 40 M C 2.176 178.483 176.300 0.012 0.000 1.065 40 M CA 1.857 57.164 55.300 0.012 0.000 1.114 40 M CB -0.440 32.171 32.600 0.019 0.000 1.361 40 M HN 0.337 nan 8.290 nan 0.000 0.408 41 E N -0.016 120.187 120.200 0.005 0.000 2.153 41 E HA -0.157 4.198 4.350 0.008 0.000 0.194 41 E C 2.020 178.621 176.600 0.002 0.000 0.988 41 E CA 1.126 57.528 56.400 0.004 0.000 0.811 41 E CB -0.078 29.622 29.700 -0.000 0.000 0.746 41 E HN 0.520 nan 8.360 nan 0.000 0.466 42 A N 0.907 123.724 122.820 -0.004 0.000 1.897 42 A HA -0.197 4.128 4.320 0.008 0.000 0.215 42 A C 2.010 179.611 177.584 0.027 0.000 1.181 42 A CA 1.064 53.098 52.037 -0.004 0.000 0.620 42 A CB -0.287 18.695 19.000 -0.029 0.000 0.821 42 A HN 0.146 nan 8.150 nan 0.000 0.443 43 Q N -0.891 118.930 119.800 0.035 0.000 2.167 43 Q HA -0.100 4.245 4.340 0.008 0.000 0.202 43 Q C 1.866 177.924 176.000 0.098 0.000 0.970 43 Q CA 1.060 56.923 55.803 0.099 0.000 0.855 43 Q CB -0.288 28.492 28.738 0.070 0.000 0.911 43 Q HN 0.673 nan 8.270 nan 0.000 0.438 44 G N 0.696 109.517 108.800 0.035 0.000 2.920 44 G HA2 -0.040 3.925 3.960 0.008 0.000 0.208 44 G HA3 -0.040 3.925 3.960 0.008 0.000 0.208 44 G C 0.526 175.411 174.900 -0.025 0.000 1.159 44 G CA 0.263 45.363 45.100 -0.000 0.000 0.784 44 G HN 0.319 nan 8.290 nan 0.000 0.535 45 S N -0.321 115.372 115.700 -0.011 0.000 2.617 45 S HA 0.161 4.636 4.470 0.008 0.000 0.259 45 S C 1.620 176.182 174.600 -0.062 0.000 1.301 45 S CA 0.121 58.306 58.200 -0.026 0.000 0.984 45 S CB 1.350 64.546 63.200 -0.006 0.000 0.954 45 S HN 0.570 nan 8.310 nan 0.000 0.572 46 V N -1.267 118.611 119.914 -0.059 0.000 3.510 46 V HA 0.116 4.240 4.120 0.008 0.000 0.270 46 V C 1.620 177.671 176.094 -0.072 0.000 1.201 46 V CA 0.649 62.902 62.300 -0.078 0.000 1.166 46 V CB -1.357 30.428 31.823 -0.063 0.000 0.825 46 V HN 0.670 nan 8.190 nan 0.000 0.484 47 L N 0.974 122.176 121.223 -0.036 0.000 2.549 47 L HA -0.046 4.299 4.340 0.008 0.000 0.230 47 L C 2.623 179.491 176.870 -0.002 0.000 1.162 47 L CA 2.129 56.973 54.840 0.007 0.000 0.834 47 L CB -1.149 40.947 42.059 0.061 0.000 0.947 47 L HN 0.507 nan 8.230 nan 0.000 0.452 48 T N -1.208 113.235 114.554 -0.185 0.000 3.035 48 T HA -0.073 4.282 4.350 0.008 0.000 0.268 48 T C 1.632 176.192 174.700 -0.232 0.000 1.109 48 T CA 0.914 62.764 62.100 -0.416 0.000 1.119 48 T CB -0.232 68.141 68.868 -0.824 0.000 0.900 48 T HN 0.356 nan 8.240 nan 0.000 0.503 49 N N 0.804 119.409 118.700 -0.158 0.000 2.463 49 N HA 0.062 4.807 4.740 0.008 0.000 0.181 49 N C 0.415 175.857 175.510 -0.113 0.000 1.078 49 N CA 0.332 53.308 53.050 -0.124 0.000 0.902 49 N CB 0.105 38.539 38.487 -0.089 0.000 0.970 49 N HN 0.266 nan 8.380 nan 0.000 0.451 50 K N 0.617 120.949 120.400 -0.114 0.000 2.262 50 K HA 0.158 4.483 4.320 0.008 0.000 0.282 50 K C -1.197 175.274 176.600 -0.217 0.000 1.066 50 K CA -0.348 55.871 56.287 -0.114 0.000 0.901 50 K CB -0.029 32.437 32.500 -0.056 0.000 1.089 50 K HN -0.061 nan 8.250 nan 0.000 0.476 51 Y N 2.350 122.445 120.300 -0.342 0.000 2.436 51 Y HA 0.263 4.818 4.550 0.008 0.000 0.336 51 Y C 0.661 176.229 175.900 -0.553 0.000 1.049 51 Y CA 0.232 57.977 58.100 -0.591 0.000 1.294 51 Y CB 1.145 38.921 38.460 -1.139 0.000 1.179 51 Y HN 0.745 nan 8.280 nan 0.000 0.520 52 A N 4.143 126.892 122.820 -0.119 0.000 2.674 52 A HA 0.221 4.546 4.320 0.008 0.000 0.286 52 A C -0.093 177.493 177.584 0.003 0.000 0.980 52 A CA -0.529 51.511 52.037 0.005 0.000 1.028 52 A CB -0.257 18.715 19.000 -0.046 0.000 1.199 52 A HN 0.799 nan 8.150 nan 0.000 0.499 53 E N 0.250 120.527 120.200 0.128 0.000 2.568 53 E HA 0.303 4.657 4.350 0.008 0.000 0.262 53 E C 1.108 177.568 176.600 -0.233 0.000 0.961 53 E CA 1.464 57.669 56.400 -0.325 0.000 0.945 53 E CB 0.405 29.931 29.700 -0.290 0.000 0.924 53 E HN 0.999 nan 8.360 nan 0.000 0.467 54 G N 1.806 110.287 108.800 -0.531 0.000 2.466 54 G HA2 -0.246 3.718 3.960 0.008 0.000 0.218 54 G HA3 -0.246 3.718 3.960 0.008 0.000 0.218 54 G C -1.374 173.211 174.900 -0.526 0.000 1.237 54 G CA -0.466 44.566 45.100 -0.113 0.000 0.954 54 G HN 0.474 nan 8.290 nan 0.000 0.580 55 Y N -0.167 120.189 120.300 0.094 0.000 2.588 55 Y HA 0.566 5.119 4.550 0.004 0.000 0.343 55 Y C -2.124 173.805 175.900 0.048 0.000 1.065 55 Y CA -1.778 56.367 58.100 0.076 0.000 1.038 55 Y CB 2.258 40.782 38.460 0.107 0.000 1.297 55 Y HN 0.411 nan 8.280 nan 0.000 0.467 56 P HA 0.019 nan 4.420 nan 0.000 0.255 56 P C 0.708 178.064 177.300 0.093 0.000 1.173 56 P CA 2.361 65.527 63.100 0.111 0.000 0.780 56 P CB 0.015 31.779 31.700 0.107 0.000 0.758 57 G N 3.387 112.219 108.800 0.052 0.000 2.284 57 G HA2 -0.260 3.705 3.960 0.008 0.000 0.230 57 G HA3 -0.260 3.705 3.960 0.008 0.000 0.230 57 G C 0.618 175.528 174.900 0.016 0.000 1.021 57 G CA -0.236 44.881 45.100 0.029 0.000 0.619 57 G HN 0.653 nan 8.290 nan 0.000 0.510 58 R N 1.044 121.572 120.500 0.046 0.000 3.057 58 R HA 0.377 4.721 4.340 0.008 0.000 0.291 58 R C -0.362 175.919 176.300 -0.031 0.000 1.394 58 R CA -0.528 55.576 56.100 0.007 0.000 1.630 58 R CB -0.095 30.261 30.300 0.092 0.000 1.268 58 R HN 0.237 nan 8.270 nan 0.000 0.621 59 R N 1.401 121.858 120.500 -0.071 0.000 2.532 59 R HA 0.174 4.519 4.340 0.008 0.000 0.295 59 R C -0.074 176.137 176.300 -0.148 0.000 0.968 59 R CA -0.579 55.504 56.100 -0.028 0.000 0.916 59 R CB 0.778 31.113 30.300 0.059 0.000 1.124 59 R HN 0.336 nan 8.270 nan 0.000 0.463 60 Y N 0.609 120.878 120.300 -0.052 0.000 2.462 60 Y HA 0.149 4.703 4.550 0.007 0.000 0.293 60 Y C -0.239 175.332 175.900 -0.550 0.000 1.195 60 Y CA 0.248 58.183 58.100 -0.275 0.000 1.276 60 Y CB 0.113 38.371 38.460 -0.338 0.000 1.082 60 Y HN 0.444 nan 8.280 nan 0.000 0.514 61 Y N -1.568 118.782 120.300 0.083 0.000 2.609 61 Y HA 0.652 5.206 4.550 0.007 0.000 0.342 61 Y C 0.701 176.611 175.900 0.017 0.000 1.058 61 Y CA -1.844 56.286 58.100 0.050 0.000 1.055 61 Y CB 0.870 39.366 38.460 0.060 0.000 1.292 61 Y HN -0.158 nan 8.280 nan 0.000 0.476 62 G N -0.760 108.151 108.800 0.184 0.000 2.535 62 G HA2 0.439 4.404 3.960 0.008 0.000 0.303 62 G HA3 0.439 4.404 3.960 0.008 0.000 0.303 62 G C 0.624 175.570 174.900 0.075 0.000 1.237 62 G CA -0.448 44.706 45.100 0.089 0.000 0.986 62 G HN 1.462 nan 8.290 nan 0.000 0.494 63 G N -2.300 106.514 108.800 0.023 0.000 2.160 63 G HA2 -0.285 3.680 3.960 0.008 0.000 0.251 63 G HA3 -0.285 3.680 3.960 0.008 0.000 0.251 63 G C 0.911 175.803 174.900 -0.013 0.000 1.008 63 G CA 0.568 45.670 45.100 0.003 0.000 0.724 63 G HN 0.871 nan 8.290 nan 0.000 0.514 64 C N 0.199 119.486 119.300 -0.021 0.000 2.697 64 C HA 0.289 4.754 4.460 0.008 0.000 0.267 64 C C 2.325 177.269 174.990 -0.076 0.000 1.278 64 C CA 0.563 59.570 59.018 -0.017 0.000 1.708 64 C CB -0.461 27.291 27.740 0.019 0.000 1.860 64 C HN 0.681 nan 8.230 nan 0.000 0.589 65 E N 0.699 120.775 120.200 -0.206 0.000 2.169 65 E HA -0.249 4.105 4.350 0.008 0.000 0.202 65 E C 1.138 177.568 176.600 -0.284 0.000 1.016 65 E CA 1.920 58.115 56.400 -0.342 0.000 0.817 65 E CB -0.333 28.979 29.700 -0.646 0.000 0.736 65 E HN 0.802 nan 8.360 nan 0.000 0.462 66 Y N -0.729 119.577 120.300 0.010 0.000 2.396 66 Y HA -0.013 4.538 4.550 0.000 0.000 0.292 66 Y C 2.349 178.251 175.900 0.004 0.000 1.128 66 Y CA 0.300 58.404 58.100 0.006 0.000 1.194 66 Y CB -0.036 38.425 38.460 0.001 0.000 1.124 66 Y HN 0.007 nan 8.280 nan 0.000 0.543 67 V N -1.827 118.171 119.914 0.139 0.000 2.594 67 V HA -0.224 3.901 4.120 0.008 0.000 0.253 67 V C 1.397 177.522 176.094 0.051 0.000 1.069 67 V CA 1.995 64.339 62.300 0.073 0.000 1.082 67 V CB -0.532 31.314 31.823 0.040 0.000 0.680 67 V HN 0.224 nan 8.190 nan 0.000 0.469 68 D N 1.118 121.544 120.400 0.044 0.000 2.104 68 D HA -0.124 4.520 4.640 0.008 0.000 0.194 68 D C 2.093 178.425 176.300 0.054 0.000 0.994 68 D CA 2.100 56.125 54.000 0.042 0.000 0.830 68 D CB -0.319 40.495 40.800 0.023 0.000 0.959 68 D HN 0.537 nan 8.370 nan 0.000 0.452 69 I N 0.308 120.919 120.570 0.068 0.000 2.163 69 I HA -0.245 3.929 4.170 0.008 0.000 0.243 69 I C 2.507 178.660 176.117 0.059 0.000 1.085 69 I CA 0.614 61.958 61.300 0.073 0.000 1.347 69 I CB -0.311 37.754 38.000 0.107 0.000 1.044 69 I HN -0.105 nan 8.210 nan 0.000 0.408 70 V N 0.758 120.706 119.914 0.056 0.000 2.287 70 V HA -0.341 3.784 4.120 0.008 0.000 0.248 70 V C 2.537 178.648 176.094 0.029 0.000 1.053 70 V CA 2.386 64.705 62.300 0.032 0.000 1.027 70 V CB -0.534 31.303 31.823 0.024 0.000 0.646 70 V HN 0.495 nan 8.190 nan 0.000 0.447 71 E N -0.643 119.580 120.200 0.038 0.000 2.072 71 E HA -0.204 4.151 4.350 0.008 0.000 0.190 71 E C 2.284 178.924 176.600 0.067 0.000 0.982 71 E CA 1.000 57.430 56.400 0.050 0.000 0.803 71 E CB -0.025 29.709 29.700 0.056 0.000 0.755 71 E HN 0.510 nan 8.360 nan 0.000 0.453 72 E N 0.608 120.847 120.200 0.065 0.000 2.058 72 E HA -0.199 4.156 4.350 0.008 0.000 0.194 72 E C 2.289 178.926 176.600 0.062 0.000 0.997 72 E CA 0.868 57.306 56.400 0.063 0.000 0.801 72 E CB -0.262 29.472 29.700 0.056 0.000 0.746 72 E HN 0.373 nan 8.360 nan 0.000 0.450 73 L N 0.406 121.663 121.223 0.057 0.000 2.042 73 L HA -0.207 4.137 4.340 0.008 0.000 0.210 73 L C 2.568 179.494 176.870 0.094 0.000 1.076 73 L CA 1.347 56.222 54.840 0.058 0.000 0.749 73 L CB -0.536 41.546 42.059 0.038 0.000 0.893 73 L HN 0.070 nan 8.230 nan 0.000 0.432 74 A N -0.066 122.814 122.820 0.101 0.000 1.902 74 A HA -0.195 4.130 4.320 0.008 0.000 0.217 74 A C 2.408 180.155 177.584 0.272 0.000 1.181 74 A CA 1.509 53.665 52.037 0.198 0.000 0.623 74 A CB -0.423 18.648 19.000 0.118 0.000 0.818 74 A HN 0.332 nan 8.150 nan 0.000 0.443 75 R N -0.623 119.960 120.500 0.138 0.000 2.057 75 R HA -0.061 4.284 4.340 0.008 0.000 0.229 75 R C 2.061 178.384 176.300 0.039 0.000 1.136 75 R CA 1.228 57.367 56.100 0.064 0.000 0.952 75 R CB -0.355 29.954 30.300 0.014 0.000 0.848 75 R HN 0.488 nan 8.270 nan 0.000 0.430 76 E N 0.787 121.017 120.200 0.049 0.000 2.110 76 E HA -0.172 4.182 4.350 0.008 0.000 0.193 76 E C 2.039 178.658 176.600 0.031 0.000 0.988 76 E CA 1.121 57.541 56.400 0.033 0.000 0.804 76 E CB -0.103 29.618 29.700 0.036 0.000 0.745 76 E HN 0.305 nan 8.360 nan 0.000 0.458 77 R N 0.457 120.999 120.500 0.071 0.000 2.075 77 R HA -0.016 4.329 4.340 0.008 0.000 0.232 77 R C 2.398 178.679 176.300 -0.032 0.000 1.126 77 R CA 1.129 57.270 56.100 0.068 0.000 0.963 77 R CB -0.303 30.106 30.300 0.182 0.000 0.858 77 R HN 0.106 nan 8.270 nan 0.000 0.435 78 A N 1.490 124.260 122.820 -0.083 0.000 1.940 78 A HA -0.215 4.109 4.320 0.008 0.000 0.219 78 A C 1.883 179.427 177.584 -0.067 0.000 1.176 78 A CA 1.527 53.392 52.037 -0.286 0.000 0.631 78 A CB -0.252 18.549 19.000 -0.332 0.000 0.814 78 A HN 0.203 nan 8.150 nan 0.000 0.446 79 K N -0.811 119.567 120.400 -0.036 0.000 2.097 79 K HA -0.157 4.167 4.320 0.008 0.000 0.205 79 K C 2.343 178.935 176.600 -0.014 0.000 1.050 79 K CA 1.506 57.791 56.287 -0.004 0.000 0.938 79 K CB -0.141 32.357 32.500 -0.004 0.000 0.718 79 K HN 0.653 nan 8.250 nan 0.000 0.442 80 Q N 0.460 120.236 119.800 -0.041 0.000 2.167 80 Q HA -0.117 4.228 4.340 0.008 0.000 0.202 80 Q C 1.942 177.870 176.000 -0.120 0.000 0.970 80 Q CA 0.860 56.629 55.803 -0.056 0.000 0.855 80 Q CB 0.123 28.835 28.738 -0.043 0.000 0.911 80 Q HN 0.161 nan 8.270 nan 0.000 0.438 81 L N -0.842 120.252 121.223 -0.217 0.000 2.156 81 L HA -0.006 4.338 4.340 0.008 0.000 0.208 81 L C 0.857 177.340 176.870 -0.645 0.000 1.095 81 L CA 1.628 56.181 54.840 -0.478 0.000 0.770 81 L CB 0.047 41.689 42.059 -0.695 0.000 0.914 81 L HN 0.211 nan 8.230 nan 0.000 0.439 82 F N -1.385 118.503 119.950 -0.104 0.000 2.784 82 F HA 0.434 4.965 4.527 0.007 0.000 0.323 82 F C 1.644 177.413 175.800 -0.051 0.000 1.085 82 F CA 0.214 58.169 58.000 -0.074 0.000 1.196 82 F CB -0.031 38.904 39.000 -0.108 0.000 1.053 82 F HN -0.025 nan 8.300 nan 0.000 0.578 83 G N 1.494 110.345 108.800 0.085 0.000 2.198 83 G HA2 -0.060 3.904 3.960 0.008 0.000 0.257 83 G HA3 -0.060 3.904 3.960 0.008 0.000 0.257 83 G C 0.185 175.110 174.900 0.042 0.000 1.042 83 G CA 0.013 45.139 45.100 0.044 0.000 0.791 83 G HN 0.636 nan 8.290 nan 0.000 0.502 84 A N -0.719 122.134 122.820 0.054 0.000 2.302 84 A HA 0.761 5.085 4.320 0.008 0.000 0.285 84 A C 1.047 178.649 177.584 0.029 0.000 1.105 84 A CA 0.459 52.514 52.037 0.030 0.000 0.816 84 A CB 0.564 19.573 19.000 0.016 0.000 1.067 84 A HN 0.424 nan 8.150 nan 0.000 0.489 85 E N -0.234 119.989 120.200 0.038 0.000 2.230 85 E HA -0.011 4.343 4.350 0.008 0.000 0.192 85 E C 0.202 176.876 176.600 0.124 0.000 0.987 85 E CA 0.697 57.129 56.400 0.054 0.000 0.841 85 E CB 0.153 29.872 29.700 0.032 0.000 0.783 85 E HN 0.692 nan 8.360 nan 0.000 0.481 86 H N -1.112 117.960 119.070 0.003 0.000 2.996 86 H HA 0.591 5.152 4.556 0.010 0.000 0.368 86 H C -1.862 173.476 175.328 0.018 0.000 1.185 86 H CA -0.595 55.460 56.048 0.011 0.000 1.160 86 H CB 2.122 31.892 29.762 0.013 0.000 1.820 86 H HN 0.024 nan 8.280 nan 0.000 0.547 87 A N 3.673 126.151 122.820 -0.570 0.000 2.449 87 A HA 0.333 4.658 4.320 0.008 0.000 0.302 87 A C -1.177 176.183 177.584 -0.372 0.000 1.048 87 A CA -0.870 50.975 52.037 -0.320 0.000 0.708 87 A CB 1.735 20.633 19.000 -0.171 0.000 1.274 87 A HN 0.652 nan 8.150 nan 0.000 0.410 88 N N 1.711 120.346 118.700 -0.109 0.000 2.442 88 N HA 0.357 5.102 4.740 0.008 0.000 0.274 88 N C 0.008 175.550 175.510 0.053 0.000 1.002 88 N CA -0.108 52.954 53.050 0.020 0.000 0.910 88 N CB 1.994 40.551 38.487 0.117 0.000 1.244 88 N HN 0.807 nan 8.380 nan 0.000 0.492 89 V N 1.252 121.215 119.914 0.083 0.000 3.376 89 V HA 0.259 4.383 4.120 0.008 0.000 0.313 89 V C 1.148 177.265 176.094 0.038 0.000 1.393 89 V CA 0.250 62.603 62.300 0.088 0.000 1.125 89 V CB 0.042 31.944 31.823 0.131 0.000 1.037 89 V HN 0.545 nan 8.190 nan 0.000 0.440 90 Q N 0.657 120.472 119.800 0.025 0.000 2.398 90 Q HA 0.193 4.537 4.340 0.008 0.000 0.204 90 Q C -1.665 174.231 176.000 -0.174 0.000 0.932 90 Q CA -0.558 55.202 55.803 -0.071 0.000 0.916 90 Q CB -0.616 28.079 28.738 -0.072 0.000 1.024 90 Q HN 0.556 nan 8.270 nan 0.000 0.504 91 P HA -0.094 nan 4.420 nan 0.000 0.262 91 P C -0.071 177.164 177.300 -0.109 0.000 1.199 91 P CA 0.558 63.578 63.100 -0.133 0.000 0.763 91 P CB 0.389 32.066 31.700 -0.039 0.000 0.790 92 H N 0.225 119.289 119.070 -0.009 0.000 2.489 92 H HA 0.010 4.570 4.556 0.007 0.000 0.293 92 H C 0.919 176.243 175.328 -0.007 0.000 1.066 92 H CA 1.157 57.190 56.048 -0.025 0.000 1.305 92 H CB 0.300 30.045 29.762 -0.029 0.000 1.386 92 H HN 0.343 nan 8.280 nan 0.000 0.551 93 S N -2.312 113.456 115.700 0.113 0.000 2.615 93 S HA 0.450 4.924 4.470 0.008 0.000 0.269 93 S C 1.217 175.861 174.600 0.074 0.000 1.161 93 S CA -0.131 58.130 58.200 0.103 0.000 0.817 93 S CB 1.344 64.603 63.200 0.099 0.000 1.131 93 S HN 0.231 nan 8.310 nan 0.000 0.467 94 G N 1.152 109.999 108.800 0.079 0.000 2.421 94 G HA2 0.134 4.099 3.960 0.008 0.000 0.217 94 G HA3 0.134 4.099 3.960 0.008 0.000 0.217 94 G C 1.530 176.446 174.900 0.026 0.000 1.143 94 G CA 1.042 46.148 45.100 0.011 0.000 0.784 94 G HN 1.004 nan 8.290 nan 0.000 0.541 95 A N 0.510 123.382 122.820 0.087 0.000 1.883 95 A HA -0.138 4.187 4.320 0.008 0.000 0.217 95 A C 2.352 180.009 177.584 0.121 0.000 1.186 95 A CA 2.196 54.334 52.037 0.168 0.000 0.624 95 A CB -0.393 18.717 19.000 0.185 0.000 0.822 95 A HN 0.341 nan 8.150 nan 0.000 0.444 96 Q N -0.746 119.089 119.800 0.057 0.000 2.245 96 Q HA 0.212 4.556 4.340 0.008 0.000 0.201 96 Q C 2.239 178.228 176.000 -0.018 0.000 0.955 96 Q CA 1.312 57.117 55.803 0.004 0.000 0.870 96 Q CB -0.594 28.155 28.738 0.018 0.000 0.945 96 Q HN 0.645 nan 8.270 nan 0.000 0.461 97 A N 0.798 123.609 122.820 -0.014 0.000 1.883 97 A HA -0.244 4.081 4.320 0.008 0.000 0.217 97 A C 1.796 179.322 177.584 -0.097 0.000 1.186 97 A CA 1.860 53.872 52.037 -0.042 0.000 0.624 97 A CB -0.606 18.372 19.000 -0.038 0.000 0.822 97 A HN 0.336 nan 8.150 nan 0.000 0.444 98 N N -0.673 117.964 118.700 -0.104 0.000 2.106 98 N HA -0.143 4.601 4.740 0.008 0.000 0.188 98 N C 1.741 177.016 175.510 -0.393 0.000 1.029 98 N CA 1.705 54.576 53.050 -0.299 0.000 0.848 98 N CB -0.516 37.881 38.487 -0.150 0.000 1.007 98 N HN 0.647 nan 8.380 nan 0.000 0.423 99 M N 0.492 120.098 119.600 0.011 0.000 2.106 99 M HA -0.171 4.313 4.480 0.008 0.000 0.259 99 M C 1.815 178.186 176.300 0.119 0.000 1.068 99 M CA 1.841 57.249 55.300 0.179 0.000 1.100 99 M CB -0.047 32.492 32.600 -0.102 0.000 1.351 99 M HN 0.172 nan 8.290 nan 0.000 0.404 100 A N -0.349 122.474 122.820 0.005 0.000 1.902 100 A HA -0.099 4.226 4.320 0.008 0.000 0.217 100 A C 2.056 179.654 177.584 0.025 0.000 1.181 100 A CA 1.848 53.914 52.037 0.048 0.000 0.623 100 A CB -1.120 17.890 19.000 0.016 0.000 0.818 100 A HN 0.444 nan 8.150 nan 0.000 0.443 101 V N -1.017 118.798 119.914 -0.165 0.000 2.295 101 V HA -0.278 3.847 4.120 0.008 0.000 0.246 101 V C 2.436 178.362 176.094 -0.279 0.000 1.049 101 V CA 1.963 64.034 62.300 -0.382 0.000 1.024 101 V CB -1.114 30.373 31.823 -0.560 0.000 0.648 101 V HN 0.643 nan 8.190 nan 0.000 0.447 102 Y N -0.971 119.264 120.300 -0.108 0.000 2.207 102 Y HA -0.209 4.347 4.550 0.009 0.000 0.287 102 Y C 2.229 178.127 175.900 -0.004 0.000 1.156 102 Y CA 1.013 59.025 58.100 -0.148 0.000 1.182 102 Y CB -1.094 37.364 38.460 -0.002 0.000 0.979 102 Y HN 0.293 nan 8.280 nan 0.000 0.521 103 F N 0.462 120.509 119.950 0.162 0.000 2.407 103 F HA -0.139 4.392 4.527 0.008 0.000 0.299 103 F C 1.996 177.812 175.800 0.026 0.000 1.097 103 F CA 1.425 59.506 58.000 0.136 0.000 1.422 103 F CB -0.227 38.840 39.000 0.111 0.000 1.067 103 F HN -0.049 nan 8.300 nan 0.000 0.539 104 T N -0.481 114.068 114.554 -0.009 0.000 2.706 104 T HA -0.093 4.262 4.350 0.008 0.000 0.255 104 T C 2.039 176.612 174.700 -0.213 0.000 1.048 104 T CA 1.782 63.811 62.100 -0.119 0.000 1.153 104 T CB -0.728 68.047 68.868 -0.154 0.000 0.865 104 T HN 0.161 nan 8.240 nan 0.000 0.414 105 V N -0.693 119.025 119.914 -0.326 0.000 3.406 105 V HA 0.408 4.532 4.120 0.008 0.000 0.263 105 V C 0.564 176.523 176.094 -0.225 0.000 1.172 105 V CA 0.236 62.309 62.300 -0.378 0.000 1.140 105 V CB -0.966 30.434 31.823 -0.705 0.000 0.784 105 V HN 0.261 nan 8.190 nan 0.000 0.467 106 L N 0.451 121.565 121.223 -0.183 0.000 2.342 106 L HA 0.746 5.091 4.340 0.008 0.000 0.271 106 L C -0.439 176.437 176.870 0.010 0.000 1.008 106 L CA -0.668 54.103 54.840 -0.116 0.000 0.818 106 L CB 1.881 43.755 42.059 -0.308 0.000 1.296 106 L HN 0.010 nan 8.230 nan 0.000 0.427 107 E N -0.856 119.383 120.200 0.064 0.000 2.232 107 E HA 0.296 4.650 4.350 0.008 0.000 0.265 107 E C -0.824 175.917 176.600 0.235 0.000 1.001 107 E CA -0.841 55.626 56.400 0.112 0.000 0.870 107 E CB 0.800 30.533 29.700 0.054 0.000 1.175 107 E HN 0.412 nan 8.360 nan 0.000 0.407 108 H N 0.259 119.389 119.070 0.099 0.000 3.064 108 H HA 0.179 4.739 4.556 0.007 0.000 0.329 108 H C 1.291 176.642 175.328 0.039 0.000 1.020 108 H CA 1.918 57.977 56.048 0.019 0.000 1.402 108 H CB 0.168 29.916 29.762 -0.023 0.000 1.379 108 H HN 0.618 nan 8.280 nan 0.000 0.594 109 G N 3.450 111.864 108.800 -0.644 0.000 2.234 109 G HA2 -0.318 3.647 3.960 0.008 0.000 0.260 109 G HA3 -0.318 3.647 3.960 0.008 0.000 0.260 109 G C 0.180 175.002 174.900 -0.130 0.000 0.987 109 G CA 0.253 45.090 45.100 -0.438 0.000 0.625 109 G HN 0.764 nan 8.290 nan 0.000 0.532 110 D N 1.311 121.708 120.400 -0.005 0.000 2.449 110 D HA 0.420 5.064 4.640 0.008 0.000 0.236 110 D C 0.891 177.128 176.300 -0.104 0.000 1.149 110 D CA 0.815 54.800 54.000 -0.023 0.000 0.878 110 D CB 0.570 41.363 40.800 -0.011 0.000 1.198 110 D HN 0.121 nan 8.370 nan 0.000 0.446 111 T N 1.460 115.940 114.554 -0.124 0.000 2.814 111 T HA 0.398 4.752 4.350 0.008 0.000 0.297 111 T C -0.123 174.399 174.700 -0.297 0.000 0.956 111 T CA -0.506 61.485 62.100 -0.182 0.000 1.123 111 T CB 0.444 69.261 68.868 -0.085 0.000 0.902 111 T HN 0.020 nan 8.240 nan 0.000 0.528 112 V N 4.338 123.929 119.914 -0.538 0.000 2.656 112 V HA 0.507 4.631 4.120 0.008 0.000 0.307 112 V C -0.544 175.223 176.094 -0.544 0.000 1.051 112 V CA -1.092 60.784 62.300 -0.707 0.000 0.893 112 V CB 1.972 32.955 31.823 -1.399 0.000 0.999 112 V HN 0.633 nan 8.190 nan 0.000 0.426 113 L N 3.774 124.890 121.223 -0.179 0.000 2.265 113 L HA 0.915 5.260 4.340 0.008 0.000 0.289 113 L C 0.383 177.416 176.870 0.271 0.000 1.033 113 L CA 0.609 55.495 54.840 0.077 0.000 0.814 113 L CB 0.866 43.013 42.059 0.148 0.000 1.203 113 L HN 0.911 nan 8.230 nan 0.000 0.423 114 G N 4.092 113.086 108.800 0.322 0.000 2.672 114 G HA2 0.405 4.369 3.960 0.008 0.000 0.292 114 G HA3 0.405 4.369 3.960 0.008 0.000 0.292 114 G C -1.357 173.297 174.900 -0.410 0.000 1.375 114 G CA -0.836 44.373 45.100 0.183 0.000 0.890 114 G HN 0.523 nan 8.290 nan 0.000 0.476 115 M N 1.887 121.053 119.600 -0.724 0.000 2.217 115 M HA 0.160 4.645 4.480 0.008 0.000 0.354 115 M C 0.573 176.607 176.300 -0.442 0.000 1.225 115 M CA -0.638 54.055 55.300 -1.011 0.000 1.137 115 M CB 0.459 32.681 32.600 -0.631 0.000 1.576 115 M HN 0.627 nan 8.290 nan 0.000 0.461 116 N N 3.686 122.130 118.700 -0.425 0.000 2.407 116 N HA -0.071 4.673 4.740 0.008 0.000 0.250 116 N C 0.725 176.154 175.510 -0.134 0.000 1.236 116 N CA -0.057 52.836 53.050 -0.262 0.000 0.879 116 N CB 0.734 39.011 38.487 -0.350 0.000 1.088 116 N HN 0.815 nan 8.380 nan 0.000 0.450 117 L N 3.466 124.620 121.223 -0.115 0.000 1.970 117 L HA -0.213 4.132 4.340 0.008 0.000 0.212 117 L C 2.312 179.157 176.870 -0.040 0.000 1.071 117 L CA 2.477 57.262 54.840 -0.091 0.000 0.751 117 L CB -1.452 40.537 42.059 -0.117 0.000 0.889 117 L HN 0.788 nan 8.230 nan 0.000 0.432 118 S N -2.002 113.689 115.700 -0.015 0.000 2.423 118 S HA -0.176 4.298 4.470 0.008 0.000 0.231 118 S C 1.770 176.339 174.600 -0.051 0.000 1.014 118 S CA 0.578 58.761 58.200 -0.029 0.000 0.965 118 S CB -0.839 62.338 63.200 -0.039 0.000 0.785 118 S HN 0.598 nan 8.310 nan 0.000 0.495 119 H N 0.786 119.769 119.070 -0.146 0.000 2.547 119 H HA 0.202 4.762 4.556 0.007 0.000 0.272 119 H C 1.781 177.094 175.328 -0.024 0.000 0.989 119 H CA 0.710 56.690 56.048 -0.114 0.000 1.214 119 H CB 0.203 29.869 29.762 -0.159 0.000 1.389 119 H HN 0.684 nan 8.280 nan 0.000 0.577 120 G N -0.177 108.666 108.800 0.071 0.000 2.738 120 G HA2 -0.172 3.792 3.960 0.008 0.000 0.195 120 G HA3 -0.172 3.792 3.960 0.008 0.000 0.195 120 G C 0.779 175.716 174.900 0.062 0.000 1.001 120 G CA -0.236 44.911 45.100 0.078 0.000 0.759 120 G HN 0.589 nan 8.290 nan 0.000 0.494 121 G N -0.151 108.663 108.800 0.023 0.000 2.636 121 G HA2 0.440 4.405 3.960 0.008 0.000 0.246 121 G HA3 0.440 4.405 3.960 0.008 0.000 0.246 121 G C -0.173 174.766 174.900 0.066 0.000 1.216 121 G CA 0.252 45.398 45.100 0.077 0.000 0.854 121 G HN 0.480 nan 8.290 nan 0.000 0.572 122 H N 0.365 119.394 119.070 -0.068 0.000 2.488 122 H HA 0.202 4.763 4.556 0.009 0.000 0.347 122 H C 1.419 176.544 175.328 -0.337 0.000 1.174 122 H CA -0.793 55.064 56.048 -0.319 0.000 1.307 122 H CB 1.327 30.708 29.762 -0.634 0.000 1.517 122 H HN 0.276 nan 8.280 nan 0.000 0.554 123 L N 1.501 122.064 121.223 -1.101 0.000 2.051 123 L HA -0.243 4.101 4.340 0.008 0.000 0.214 123 L C 2.515 179.075 176.870 -0.517 0.000 1.076 123 L CA 2.263 56.669 54.840 -0.723 0.000 0.758 123 L CB -0.536 41.119 42.059 -0.674 0.000 0.890 123 L HN 0.745 nan 8.230 nan 0.000 0.433 124 T N -5.108 109.223 114.554 -0.372 0.000 3.160 124 T HA -0.093 4.262 4.350 0.008 0.000 0.257 124 T C 0.958 175.626 174.700 -0.053 0.000 1.147 124 T CA 0.470 62.511 62.100 -0.098 0.000 1.064 124 T CB -0.622 68.410 68.868 0.274 0.000 0.949 124 T HN 0.497 nan 8.240 nan 0.000 0.526 125 H N 0.404 119.343 119.070 -0.218 0.000 2.507 125 H HA 0.491 5.051 4.556 0.007 0.000 0.294 125 H C 1.413 176.179 175.328 -0.936 0.000 1.064 125 H CA -0.386 55.458 56.048 -0.340 0.000 1.138 125 H CB 0.280 29.987 29.762 -0.092 0.000 1.515 125 H HN 0.521 nan 8.280 nan 0.000 0.547 126 G N 0.808 108.917 108.800 -1.152 0.000 2.148 126 G HA2 -0.250 3.715 3.960 0.008 0.000 0.120 126 G HA3 -0.250 3.715 3.960 0.008 0.000 0.120 126 G C 0.055 174.613 174.900 -0.569 0.000 1.034 126 G CA -0.108 44.166 45.100 -1.377 0.000 0.710 126 G HN 0.321 nan 8.290 nan 0.000 0.495 127 S N 0.617 116.050 115.700 -0.444 0.000 2.562 127 S HA 0.473 4.948 4.470 0.008 0.000 0.281 127 S C -0.401 174.073 174.600 -0.210 0.000 1.333 127 S CA -0.130 57.905 58.200 -0.275 0.000 1.052 127 S CB 1.166 64.215 63.200 -0.252 0.000 0.884 127 S HN 0.092 nan 8.310 nan 0.000 0.506 128 P HA 0.062 nan 4.420 nan 0.000 0.241 128 P C 0.657 177.917 177.300 -0.067 0.000 1.191 128 P CA 0.313 63.361 63.100 -0.086 0.000 0.771 128 P CB -0.154 31.511 31.700 -0.059 0.000 0.929 129 V N -4.469 115.398 119.914 -0.078 0.000 3.342 129 V HA 0.307 4.431 4.120 0.008 0.000 0.322 129 V C 0.390 176.456 176.094 -0.046 0.000 1.370 129 V CA -0.381 61.889 62.300 -0.050 0.000 1.170 129 V CB -0.839 30.956 31.823 -0.045 0.000 1.101 129 V HN 0.018 nan 8.190 nan 0.000 0.442 130 N N 0.472 119.123 118.700 -0.082 0.000 2.265 130 N HA 0.287 5.032 4.740 0.008 0.000 0.300 130 N C 0.816 176.280 175.510 -0.077 0.000 1.148 130 N CA -0.249 52.755 53.050 -0.075 0.000 0.772 130 N CB 2.395 40.761 38.487 -0.201 0.000 1.434 130 N HN 0.167 nan 8.380 nan 0.000 0.481 131 F N 2.387 122.347 119.950 0.018 0.000 2.147 131 F HA -0.207 4.325 4.527 0.008 0.000 0.301 131 F C 2.239 178.079 175.800 0.068 0.000 1.084 131 F CA 1.698 59.724 58.000 0.043 0.000 1.268 131 F CB -0.930 38.118 39.000 0.081 0.000 1.009 131 F HN 0.443 nan 8.300 nan 0.000 0.486 132 S N 0.501 115.583 115.700 -1.029 0.000 2.359 132 S HA -0.093 4.382 4.470 0.008 0.000 0.224 132 S C 2.267 176.813 174.600 -0.089 0.000 1.035 132 S CA 1.041 58.878 58.200 -0.605 0.000 1.018 132 S CB -1.721 60.974 63.200 -0.843 0.000 0.876 132 S HN 0.581 nan 8.310 nan 0.000 0.448 133 G N 0.252 108.922 108.800 -0.217 0.000 2.572 133 G HA2 0.134 4.099 3.960 0.008 0.000 0.216 133 G HA3 0.134 4.099 3.960 0.008 0.000 0.216 133 G C 1.252 176.148 174.900 -0.008 0.000 1.133 133 G CA 0.637 45.708 45.100 -0.048 0.000 0.791 133 G HN 0.485 nan 8.290 nan 0.000 0.538 134 V N -0.362 119.534 119.914 -0.030 0.000 2.685 134 V HA -0.014 4.110 4.120 0.008 0.000 0.244 134 V C 2.673 178.750 176.094 -0.029 0.000 1.054 134 V CA 1.024 63.323 62.300 -0.003 0.000 1.076 134 V CB 0.253 32.095 31.823 0.033 0.000 0.725 134 V HN 0.194 nan 8.190 nan 0.000 0.467 135 Q N -0.857 118.873 119.800 -0.117 0.000 2.212 135 Q HA 0.080 4.424 4.340 0.008 0.000 0.199 135 Q C -0.179 175.407 176.000 -0.690 0.000 0.950 135 Q CA 0.965 56.541 55.803 -0.378 0.000 0.863 135 Q CB 0.252 28.610 28.738 -0.633 0.000 0.944 135 Q HN 0.641 nan 8.270 nan 0.000 0.465 136 Y N -0.671 119.610 120.300 -0.031 0.000 2.536 136 Y HA 0.336 4.890 4.550 0.007 0.000 0.347 136 Y C 0.021 175.859 175.900 -0.103 0.000 1.000 136 Y CA -1.763 56.253 58.100 -0.139 0.000 1.051 136 Y CB 0.757 39.084 38.460 -0.221 0.000 1.259 136 Y HN -0.175 nan 8.280 nan 0.000 0.468 137 N N 1.580 120.258 118.700 -0.037 0.000 2.439 137 N HA 0.215 4.959 4.740 0.008 0.000 0.243 137 N C -1.802 173.619 175.510 -0.147 0.000 1.088 137 N CA -0.065 52.948 53.050 -0.062 0.000 0.940 137 N CB -0.212 38.226 38.487 -0.082 0.000 1.180 137 N HN 0.442 nan 8.380 nan 0.000 0.505 138 F N 3.078 122.967 119.950 -0.102 0.000 2.391 138 F HA 0.271 4.802 4.527 0.007 0.000 0.359 138 F C 0.183 175.892 175.800 -0.152 0.000 1.122 138 F CA -0.746 57.178 58.000 -0.126 0.000 1.120 138 F CB 0.961 39.882 39.000 -0.131 0.000 1.142 138 F HN 0.114 nan 8.300 nan 0.000 0.483 139 V N 2.322 122.200 119.914 -0.061 0.000 2.439 139 V HA 0.784 4.909 4.120 0.008 0.000 0.282 139 V C 0.120 176.204 176.094 -0.016 0.000 1.039 139 V CA -1.116 61.101 62.300 -0.139 0.000 0.913 139 V CB 0.876 32.441 31.823 -0.431 0.000 0.983 139 V HN 0.806 nan 8.190 nan 0.000 0.460 140 A N 4.720 127.511 122.820 -0.049 0.000 2.301 140 A HA 0.807 5.132 4.320 0.008 0.000 0.312 140 A C -0.605 176.947 177.584 -0.053 0.000 1.182 140 A CA -0.537 51.442 52.037 -0.097 0.000 0.826 140 A CB 0.476 19.378 19.000 -0.164 0.000 1.134 140 A HN 1.183 nan 8.150 nan 0.000 0.501 141 Y N 0.585 120.839 120.300 -0.077 0.000 2.528 141 Y HA 0.872 5.427 4.550 0.007 0.000 0.335 141 Y C 0.441 176.226 175.900 -0.192 0.000 1.093 141 Y CA -0.615 57.423 58.100 -0.104 0.000 1.134 141 Y CB 1.094 39.529 38.460 -0.043 0.000 1.253 141 Y HN 0.824 nan 8.280 nan 0.000 0.478 142 G N 0.353 109.146 108.800 -0.012 0.000 3.107 142 G HA2 0.595 4.559 3.960 0.008 0.000 0.233 142 G HA3 0.595 4.559 3.960 0.008 0.000 0.233 142 G C -1.238 173.781 174.900 0.198 0.000 1.168 142 G CA -0.392 44.642 45.100 -0.111 0.000 0.801 142 G HN 1.207 nan 8.290 nan 0.000 0.605 143 V N -2.157 118.019 119.914 0.437 0.000 3.046 143 V HA 0.636 4.760 4.120 0.008 0.000 0.316 143 V C -0.529 175.790 176.094 0.374 0.000 1.104 143 V CA -1.052 61.457 62.300 0.348 0.000 1.006 143 V CB 1.894 33.938 31.823 0.369 0.000 1.058 143 V HN 0.640 nan 8.190 nan 0.000 0.440 144 D N 3.062 123.620 120.400 0.264 0.000 2.458 144 D HA 0.173 4.817 4.640 0.008 0.000 0.243 144 D C -1.495 174.926 176.300 0.201 0.000 1.146 144 D CA -1.141 52.979 54.000 0.201 0.000 0.877 144 D CB 2.110 42.970 40.800 0.101 0.000 1.176 144 D HN 0.507 nan 8.370 nan 0.000 0.461 145 P HA -0.121 nan 4.420 nan 0.000 0.222 145 P C 0.803 177.985 177.300 -0.196 0.000 1.147 145 P CA 0.990 64.089 63.100 -0.002 0.000 0.790 145 P CB 0.597 32.116 31.700 -0.301 0.000 0.780 146 E N -0.122 119.951 120.200 -0.211 0.000 2.162 146 E HA -0.040 4.315 4.350 0.008 0.000 0.193 146 E C 1.834 178.208 176.600 -0.376 0.000 0.953 146 E CA 1.391 57.636 56.400 -0.259 0.000 0.849 146 E CB -0.513 29.112 29.700 -0.125 0.000 0.810 146 E HN 0.188 nan 8.360 nan 0.000 0.470 147 T N -3.467 110.931 114.554 -0.260 0.000 3.014 147 T HA 0.106 4.460 4.350 0.008 0.000 0.250 147 T C 0.016 174.673 174.700 -0.071 0.000 1.060 147 T CA 0.469 62.480 62.100 -0.149 0.000 1.040 147 T CB -0.367 68.487 68.868 -0.023 0.000 0.971 147 T HN 0.350 nan 8.240 nan 0.000 0.497 148 H N -0.396 118.737 119.070 0.105 0.000 2.899 148 H HA -0.088 4.472 4.556 0.008 0.000 0.282 148 H C -0.613 174.825 175.328 0.184 0.000 1.198 148 H CA 0.142 56.266 56.048 0.127 0.000 1.140 148 H CB -2.338 27.465 29.762 0.068 0.000 1.317 148 H HN 0.343 nan 8.280 nan 0.000 0.375 149 V N 0.899 120.976 119.914 0.272 0.000 2.630 149 V HA 0.246 4.371 4.120 0.008 0.000 0.305 149 V C 1.177 177.438 176.094 0.279 0.000 1.046 149 V CA -0.844 61.655 62.300 0.331 0.000 0.934 149 V CB 1.928 33.888 31.823 0.228 0.000 1.003 149 V HN 0.203 nan 8.190 nan 0.000 0.451 150 I N 3.134 123.840 120.570 0.227 0.000 2.828 150 I HA -0.054 4.120 4.170 0.008 0.000 0.292 150 I C 0.650 176.648 176.117 -0.198 0.000 1.206 150 I CA 0.567 61.784 61.300 -0.138 0.000 1.420 150 I CB 0.050 37.703 38.000 -0.578 0.000 1.368 150 I HN 0.627 nan 8.210 nan 0.000 0.556 151 D N 7.095 127.440 120.400 -0.092 0.000 2.416 151 D HA 0.004 4.649 4.640 0.008 0.000 0.240 151 D C 0.668 176.873 176.300 -0.160 0.000 1.250 151 D CA 0.120 54.098 54.000 -0.036 0.000 0.967 151 D CB 0.336 41.163 40.800 0.045 0.000 1.059 151 D HN 0.352 nan 8.370 nan 0.000 0.512 152 Y N 1.403 121.634 120.300 -0.115 0.000 2.293 152 Y HA -0.128 4.426 4.550 0.007 0.000 0.291 152 Y C 2.064 177.849 175.900 -0.192 0.000 1.137 152 Y CA 0.665 58.618 58.100 -0.245 0.000 1.202 152 Y CB 0.202 38.510 38.460 -0.253 0.000 0.990 152 Y HN 0.357 nan 8.280 nan 0.000 0.537 153 D N -0.028 120.395 120.400 0.039 0.000 2.144 153 D HA -0.193 4.452 4.640 0.008 0.000 0.199 153 D C 1.623 177.915 176.300 -0.013 0.000 0.984 153 D CA 1.621 55.625 54.000 0.006 0.000 0.834 153 D CB -0.291 40.521 40.800 0.020 0.000 0.955 153 D HN 0.387 nan 8.370 nan 0.000 0.465 154 D N 0.462 120.854 120.400 -0.014 0.000 2.117 154 D HA -0.118 4.527 4.640 0.008 0.000 0.198 154 D C 2.164 178.448 176.300 -0.028 0.000 0.982 154 D CA 0.551 54.551 54.000 -0.000 0.000 0.828 154 D CB 0.043 40.861 40.800 0.030 0.000 0.967 154 D HN -0.063 nan 8.370 nan 0.000 0.464 155 V N 0.596 120.433 119.914 -0.129 0.000 2.282 155 V HA -0.255 3.870 4.120 0.008 0.000 0.249 155 V C 2.679 178.695 176.094 -0.130 0.000 1.057 155 V CA 2.138 64.299 62.300 -0.232 0.000 1.032 155 V CB -0.645 30.816 31.823 -0.604 0.000 0.645 155 V HN 0.214 nan 8.190 nan 0.000 0.447 156 R N -0.162 120.270 120.500 -0.113 0.000 2.081 156 R HA -0.217 4.128 4.340 0.008 0.000 0.235 156 R C 2.424 178.711 176.300 -0.023 0.000 1.131 156 R CA 2.027 58.089 56.100 -0.063 0.000 0.960 156 R CB -0.252 30.014 30.300 -0.055 0.000 0.856 156 R HN 0.694 nan 8.270 nan 0.000 0.436 157 E N 0.179 120.373 120.200 -0.010 0.000 2.031 157 E HA -0.201 4.154 4.350 0.008 0.000 0.193 157 E C 1.583 178.204 176.600 0.036 0.000 0.994 157 E CA 1.193 57.598 56.400 0.008 0.000 0.800 157 E CB 0.175 29.884 29.700 0.015 0.000 0.752 157 E HN 0.130 nan 8.360 nan 0.000 0.447 158 K N 0.168 120.612 120.400 0.073 0.000 2.152 158 K HA -0.138 4.187 4.320 0.008 0.000 0.206 158 K C 1.966 178.672 176.600 0.175 0.000 1.048 158 K CA 1.089 57.480 56.287 0.174 0.000 0.933 158 K CB -0.364 32.235 32.500 0.165 0.000 0.721 158 K HN 0.200 nan 8.250 nan 0.000 0.447 159 A N 1.461 124.332 122.820 0.084 0.000 1.897 159 A HA -0.119 4.206 4.320 0.008 0.000 0.215 159 A C 2.232 179.844 177.584 0.046 0.000 1.181 159 A CA 1.031 53.108 52.037 0.067 0.000 0.620 159 A CB -0.292 18.727 19.000 0.033 0.000 0.821 159 A HN 0.230 nan 8.150 nan 0.000 0.443 160 R N -1.163 119.348 120.500 0.019 0.000 2.092 160 R HA -0.055 4.290 4.340 0.008 0.000 0.231 160 R C 2.082 178.365 176.300 -0.029 0.000 1.119 160 R CA 1.326 57.423 56.100 -0.004 0.000 0.970 160 R CB -0.477 29.815 30.300 -0.013 0.000 0.864 160 R HN 0.473 nan 8.270 nan 0.000 0.440 161 L N 0.106 121.297 121.223 -0.054 0.000 2.027 161 L HA -0.129 4.216 4.340 0.008 0.000 0.206 161 L C 1.726 178.434 176.870 -0.270 0.000 1.074 161 L CA 1.892 56.621 54.840 -0.186 0.000 0.745 161 L CB -0.255 41.644 42.059 -0.267 0.000 0.898 161 L HN 0.216 nan 8.230 nan 0.000 0.433 162 H N -0.517 118.551 119.070 -0.002 0.000 2.622 162 H HA 0.267 4.828 4.556 0.008 0.000 0.269 162 H C -0.012 175.308 175.328 -0.014 0.000 0.977 162 H CA -0.160 55.883 56.048 -0.008 0.000 1.179 162 H CB 0.357 30.114 29.762 -0.008 0.000 1.458 162 H HN 0.141 nan 8.280 nan 0.000 0.531 163 R N 1.375 121.920 120.500 0.075 0.000 3.022 163 R HA -0.109 4.236 4.340 0.008 0.000 0.248 163 R C -2.573 173.748 176.300 0.036 0.000 0.874 163 R CA 0.031 56.154 56.100 0.039 0.000 0.626 163 R CB -1.723 28.587 30.300 0.015 0.000 1.255 163 R HN 0.433 nan 8.270 nan 0.000 0.496 164 P HA 0.093 nan 4.420 nan 0.000 0.274 164 P C 0.470 177.771 177.300 0.003 0.000 1.237 164 P CA -0.329 62.769 63.100 -0.002 0.000 0.793 164 P CB 0.813 32.505 31.700 -0.013 0.000 0.977 165 K N -0.093 120.298 120.400 -0.014 0.000 2.314 165 K HA 0.081 4.405 4.320 0.008 0.000 0.198 165 K C 0.219 176.886 176.600 0.111 0.000 1.045 165 K CA 0.336 56.648 56.287 0.041 0.000 0.988 165 K CB 0.039 32.555 32.500 0.026 0.000 0.783 165 K HN 0.308 nan 8.250 nan 0.000 0.484 166 L N 0.650 121.892 121.223 0.031 0.000 2.472 166 L HA 0.454 4.798 4.340 0.008 0.000 0.260 166 L C -1.726 175.175 176.870 0.051 0.000 0.963 166 L CA -0.595 54.291 54.840 0.076 0.000 0.829 166 L CB 1.915 43.970 42.059 -0.006 0.000 1.348 166 L HN -0.100 nan 8.230 nan 0.000 0.408 167 I N 4.856 125.508 120.570 0.137 0.000 2.378 167 I HA 0.493 4.668 4.170 0.008 0.000 0.291 167 I C -0.761 175.448 176.117 0.154 0.000 0.992 167 I CA -1.006 60.394 61.300 0.166 0.000 1.154 167 I CB 1.913 40.051 38.000 0.230 0.000 1.315 167 I HN 0.263 nan 8.210 nan 0.000 0.448 168 V N 5.701 125.707 119.914 0.153 0.000 2.394 168 V HA 0.687 4.812 4.120 0.008 0.000 0.282 168 V C 0.321 176.383 176.094 -0.053 0.000 1.031 168 V CA -0.382 61.944 62.300 0.043 0.000 0.881 168 V CB 1.322 33.183 31.823 0.063 0.000 0.982 168 V HN 0.845 nan 8.190 nan 0.000 0.451 169 A N 4.255 126.914 122.820 -0.269 0.000 2.355 169 A HA 1.047 5.372 4.320 0.008 0.000 0.324 169 A C 0.013 177.440 177.584 -0.262 0.000 1.117 169 A CA 0.007 51.736 52.037 -0.513 0.000 0.785 169 A CB 1.564 19.826 19.000 -1.230 0.000 1.254 169 A HN 2.468 nan 8.150 nan 0.000 0.453 170 A N -0.805 121.935 122.820 -0.133 0.000 2.435 170 A HA 0.558 4.882 4.320 0.008 0.000 0.686 170 A C -0.220 177.426 177.584 0.102 0.000 0.138 170 A CA 0.041 52.103 52.037 0.042 0.000 0.025 170 A CB -1.530 17.527 19.000 0.095 0.000 3.974 170 A HN 2.918 nan 8.150 nan 0.000 0.548 171 A N -0.517 122.411 122.820 0.181 0.000 2.552 171 A HA 0.932 5.257 4.320 0.008 0.000 0.288 171 A C 0.732 178.416 177.584 0.167 0.000 1.193 171 A CA 0.588 52.742 52.037 0.196 0.000 0.713 171 A CB 0.991 20.079 19.000 0.146 0.000 1.305 171 A HN 1.954 nan 8.150 nan 0.000 0.424 172 S N -1.042 114.723 115.700 0.109 0.000 2.506 172 S HA 0.411 4.886 4.470 0.008 0.000 0.219 172 S C 0.778 175.239 174.600 -0.231 0.000 1.031 172 S CA 0.782 58.991 58.200 0.016 0.000 0.911 172 S CB 0.629 63.939 63.200 0.184 0.000 0.812 172 S HN 1.592 nan 8.310 nan 0.000 0.497 173 A N 0.674 123.443 122.820 -0.085 0.000 3.045 173 A HA 0.457 4.782 4.320 0.008 0.000 0.244 173 A C -0.852 176.740 177.584 0.013 0.000 0.917 173 A CA -0.335 51.644 52.037 -0.097 0.000 1.075 173 A CB -0.091 18.871 19.000 -0.064 0.000 1.202 173 A HN 0.427 nan 8.150 nan 0.000 0.486 174 Y N 1.987 122.228 120.300 -0.098 0.000 2.491 174 Y HA 0.453 5.007 4.550 0.007 0.000 0.334 174 Y C -1.893 173.986 175.900 -0.034 0.000 0.969 174 Y CA -2.059 56.025 58.100 -0.027 0.000 1.241 174 Y CB 1.871 40.355 38.460 0.041 0.000 1.105 174 Y HN 0.299 nan 8.280 nan 0.000 0.503 175 P HA 0.051 nan 4.420 nan 0.000 0.253 175 P C -0.427 176.688 177.300 -0.309 0.000 1.281 175 P CA 0.661 63.590 63.100 -0.287 0.000 0.792 175 P CB 0.261 31.823 31.700 -0.230 0.000 1.193 176 R N -0.342 119.827 120.500 -0.550 0.000 2.912 176 R HA 0.493 4.837 4.340 0.008 0.000 0.262 176 R C 0.269 176.604 176.300 0.058 0.000 1.057 176 R CA -1.454 54.458 56.100 -0.314 0.000 0.981 176 R CB 0.926 30.971 30.300 -0.425 0.000 1.201 176 R HN -0.003 nan 8.270 nan 0.000 0.484 177 I N 2.203 122.846 120.570 0.122 0.000 2.598 177 I HA 0.041 4.216 4.170 0.008 0.000 0.284 177 I C 0.388 176.648 176.117 0.238 0.000 1.140 177 I CA 0.300 61.687 61.300 0.146 0.000 1.420 177 I CB 0.301 38.227 38.000 -0.124 0.000 1.387 177 I HN 0.249 nan 8.210 nan 0.000 0.553 178 I N 6.112 126.797 120.570 0.193 0.000 2.312 178 I HA 0.074 4.249 4.170 0.008 0.000 0.291 178 I C 0.377 176.249 176.117 -0.408 0.000 1.031 178 I CA -0.262 61.048 61.300 0.016 0.000 1.293 178 I CB 0.584 38.559 38.000 -0.041 0.000 1.403 178 I HN 0.480 nan 8.210 nan 0.000 0.484 179 D N 6.687 127.058 120.400 -0.048 0.000 2.342 179 D HA 0.047 4.691 4.640 0.008 0.000 0.260 179 D C 0.665 176.927 176.300 -0.063 0.000 1.278 179 D CA 0.371 54.252 54.000 -0.197 0.000 0.910 179 D CB 0.469 41.093 40.800 -0.292 0.000 1.079 179 D HN 0.393 nan 8.370 nan 0.000 0.496 180 F N 2.143 122.072 119.950 -0.035 0.000 2.416 180 F HA -0.001 4.531 4.527 0.008 0.000 0.296 180 F C 2.483 178.065 175.800 -0.363 0.000 1.099 180 F CA 0.207 58.150 58.000 -0.096 0.000 1.427 180 F CB 0.058 38.986 39.000 -0.120 0.000 1.079 180 F HN 0.454 nan 8.300 nan 0.000 0.536 181 A N 0.964 123.443 122.820 -0.570 0.000 1.883 181 A HA -0.240 4.084 4.320 0.008 0.000 0.217 181 A C 2.156 179.661 177.584 -0.132 0.000 1.186 181 A CA 1.839 53.585 52.037 -0.486 0.000 0.624 181 A CB -0.628 18.158 19.000 -0.357 0.000 0.822 181 A HN 0.299 nan 8.150 nan 0.000 0.444 182 K N -1.654 118.651 120.400 -0.158 0.000 2.097 182 K HA -0.091 4.234 4.320 0.008 0.000 0.206 182 K C 1.690 178.249 176.600 -0.069 0.000 1.049 182 K CA 1.517 57.697 56.287 -0.179 0.000 0.933 182 K CB -0.335 31.895 32.500 -0.450 0.000 0.717 182 K HN 0.462 nan 8.250 nan 0.000 0.442 183 F N 1.111 121.083 119.950 0.037 0.000 2.102 183 F HA -0.184 4.348 4.527 0.009 0.000 0.298 183 F C 2.628 178.471 175.800 0.072 0.000 1.105 183 F CA 1.372 59.422 58.000 0.083 0.000 1.239 183 F CB -0.181 38.909 39.000 0.151 0.000 0.991 183 F HN -0.078 nan 8.300 nan 0.000 0.474 184 R N 0.901 121.562 120.500 0.268 0.000 2.081 184 R HA -0.180 4.165 4.340 0.008 0.000 0.235 184 R C 2.043 178.419 176.300 0.127 0.000 1.131 184 R CA 1.888 58.104 56.100 0.192 0.000 0.960 184 R CB -0.802 29.628 30.300 0.217 0.000 0.856 184 R HN 0.401 nan 8.270 nan 0.000 0.436 185 E N -0.202 120.050 120.200 0.086 0.000 2.070 185 E HA -0.209 4.146 4.350 0.008 0.000 0.197 185 E C 1.868 178.483 176.600 0.025 0.000 1.004 185 E CA 1.910 58.334 56.400 0.039 0.000 0.805 185 E CB -0.163 29.535 29.700 -0.004 0.000 0.744 185 E HN 0.457 nan 8.360 nan 0.000 0.451 186 I N 0.575 121.152 120.570 0.012 0.000 2.252 186 I HA -0.229 3.946 4.170 0.008 0.000 0.245 186 I C 2.536 178.680 176.117 0.046 0.000 1.102 186 I CA 0.950 62.249 61.300 -0.001 0.000 1.385 186 I CB -0.296 37.664 38.000 -0.067 0.000 1.064 186 I HN 0.159 nan 8.210 nan 0.000 0.414 187 A N 0.360 123.241 122.820 0.100 0.000 1.972 187 A HA -0.216 4.108 4.320 0.008 0.000 0.219 187 A C 1.866 179.505 177.584 0.092 0.000 1.169 187 A CA 1.943 54.055 52.037 0.126 0.000 0.635 187 A CB -0.487 18.634 19.000 0.201 0.000 0.810 187 A HN 0.338 nan 8.150 nan 0.000 0.446 188 D N -0.828 119.622 120.400 0.083 0.000 2.234 188 D HA -0.075 4.569 4.640 0.008 0.000 0.205 188 D C 1.816 178.133 176.300 0.029 0.000 0.962 188 D CA 1.052 55.087 54.000 0.058 0.000 0.855 188 D CB -0.227 40.610 40.800 0.060 0.000 0.951 188 D HN 0.713 nan 8.370 nan 0.000 0.500 189 E N 0.409 120.624 120.200 0.025 0.000 2.106 189 E HA -0.121 4.234 4.350 0.008 0.000 0.192 189 E C 1.684 178.288 176.600 0.006 0.000 0.984 189 E CA 0.956 57.363 56.400 0.010 0.000 0.806 189 E CB 0.369 30.071 29.700 0.003 0.000 0.750 189 E HN 0.202 nan 8.360 nan 0.000 0.458 190 V N -3.765 116.155 119.914 0.011 0.000 3.621 190 V HA 0.441 4.565 4.120 0.008 0.000 0.285 190 V C 1.173 177.264 176.094 -0.006 0.000 1.346 190 V CA 0.429 62.732 62.300 0.005 0.000 1.104 190 V CB 0.178 32.010 31.823 0.015 0.000 0.913 190 V HN 0.292 nan 8.190 nan 0.000 0.432 191 G N 0.280 109.072 108.800 -0.012 0.000 2.148 191 G HA2 -0.113 3.852 3.960 0.008 0.000 0.254 191 G HA3 -0.113 3.852 3.960 0.008 0.000 0.254 191 G C 0.380 175.217 174.900 -0.105 0.000 0.981 191 G CA 0.392 45.461 45.100 -0.052 0.000 0.670 191 G HN 1.588 nan 8.290 nan 0.000 0.528 192 A N -0.744 122.051 122.820 -0.043 0.000 2.304 192 A HA 0.736 5.061 4.320 0.008 0.000 0.271 192 A C 0.236 177.801 177.584 -0.032 0.000 1.091 192 A CA -0.454 51.566 52.037 -0.028 0.000 0.812 192 A CB 0.467 19.502 19.000 0.059 0.000 1.056 192 A HN 0.565 nan 8.150 nan 0.000 0.489 193 Y N -0.400 119.924 120.300 0.040 0.000 2.357 193 Y HA 0.385 4.939 4.550 0.008 0.000 0.340 193 Y C 0.261 176.322 175.900 0.269 0.000 1.260 193 Y CA 0.289 58.423 58.100 0.058 0.000 1.425 193 Y CB 0.715 39.169 38.460 -0.010 0.000 1.326 193 Y HN 0.534 nan 8.280 nan 0.000 0.580 194 L N 4.477 126.128 121.223 0.713 0.000 2.349 194 L HA 0.509 4.853 4.340 0.008 0.000 0.278 194 L C -0.916 176.159 176.870 0.342 0.000 0.996 194 L CA -0.790 54.289 54.840 0.399 0.000 0.825 194 L CB 1.218 43.432 42.059 0.260 0.000 1.243 194 L HN 0.715 nan 8.230 nan 0.000 0.412 195 M N 5.888 125.615 119.600 0.211 0.000 2.243 195 M HA 0.630 5.114 4.480 0.008 0.000 0.324 195 M C -1.763 174.523 176.300 -0.023 0.000 1.031 195 M CA -0.602 54.776 55.300 0.131 0.000 0.949 195 M CB 1.618 34.262 32.600 0.074 0.000 1.615 195 M HN 0.407 nan 8.290 nan 0.000 0.430 196 V N 3.965 123.822 119.914 -0.095 0.000 2.435 196 V HA 0.316 4.441 4.120 0.008 0.000 0.290 196 V C -0.553 175.447 176.094 -0.157 0.000 1.030 196 V CA -0.551 61.624 62.300 -0.208 0.000 0.881 196 V CB 1.702 33.257 31.823 -0.446 0.000 0.983 196 V HN 0.771 nan 8.190 nan 0.000 0.445 197 D N 5.147 125.480 120.400 -0.112 0.000 2.499 197 D HA 0.256 4.900 4.640 0.008 0.000 0.225 197 D C 0.828 177.121 176.300 -0.012 0.000 1.124 197 D CA -0.440 53.542 54.000 -0.031 0.000 0.938 197 D CB 1.075 41.944 40.800 0.116 0.000 1.014 197 D HN 0.625 nan 8.370 nan 0.000 0.517 198 M N 0.782 120.331 119.600 -0.085 0.000 2.568 198 M HA 0.291 4.776 4.480 0.008 0.000 0.226 198 M C 1.474 177.742 176.300 -0.053 0.000 1.148 198 M CA -0.166 55.098 55.300 -0.061 0.000 1.007 198 M CB 0.452 32.969 32.600 -0.138 0.000 1.651 198 M HN 0.090 nan 8.290 nan 0.000 0.488 199 A N 1.468 124.253 122.820 -0.058 0.000 1.894 199 A HA -0.269 4.055 4.320 0.008 0.000 0.220 199 A C 2.124 179.635 177.584 -0.121 0.000 1.237 199 A CA 2.345 54.313 52.037 -0.115 0.000 0.660 199 A CB -1.506 17.408 19.000 -0.143 0.000 0.835 199 A HN 0.754 nan 8.150 nan 0.000 0.461 200 H N -0.439 118.593 119.070 -0.064 0.000 2.387 200 H HA -0.083 4.478 4.556 0.009 0.000 0.299 200 H C 1.854 177.054 175.328 -0.212 0.000 1.090 200 H CA 1.917 57.935 56.048 -0.051 0.000 1.332 200 H CB -0.074 29.781 29.762 0.156 0.000 1.386 200 H HN 0.720 nan 8.280 nan 0.000 0.516 201 I N -2.592 117.973 120.570 -0.008 0.000 3.976 201 I HA 0.351 4.526 4.170 0.008 0.000 0.337 201 I C 2.233 178.345 176.117 -0.008 0.000 1.359 201 I CA 0.202 61.450 61.300 -0.087 0.000 1.098 201 I CB 0.249 38.147 38.000 -0.169 0.000 1.027 201 I HN -0.089 nan 8.210 nan 0.000 0.394 202 A N 2.249 125.083 122.820 0.023 0.000 1.892 202 A HA -0.106 4.218 4.320 0.008 0.000 0.218 202 A C 2.383 180.174 177.584 0.346 0.000 1.188 202 A CA 2.192 54.327 52.037 0.163 0.000 0.631 202 A CB -1.529 17.524 19.000 0.088 0.000 0.822 202 A HN 0.531 nan 8.150 nan 0.000 0.447 203 G N -0.361 108.600 108.800 0.269 0.000 2.422 203 G HA2 -0.153 3.812 3.960 0.008 0.000 0.218 203 G HA3 -0.153 3.812 3.960 0.008 0.000 0.218 203 G C 1.531 176.630 174.900 0.331 0.000 1.146 203 G CA 1.070 46.423 45.100 0.423 0.000 0.769 203 G HN 0.462 nan 8.290 nan 0.000 0.547 204 L N 0.157 121.479 121.223 0.164 0.000 2.109 204 L HA -0.030 4.315 4.340 0.008 0.000 0.207 204 L C 2.922 179.924 176.870 0.220 0.000 1.086 204 L CA 0.239 55.162 54.840 0.138 0.000 0.760 204 L CB -0.546 41.578 42.059 0.108 0.000 0.910 204 L HN 0.066 nan 8.230 nan 0.000 0.437 205 V N 0.484 120.561 119.914 0.271 0.000 2.343 205 V HA -0.262 3.862 4.120 0.008 0.000 0.247 205 V C 2.788 179.034 176.094 0.255 0.000 1.051 205 V CA 1.794 64.293 62.300 0.332 0.000 1.036 205 V CB -0.788 31.275 31.823 0.401 0.000 0.654 205 V HN 0.476 nan 8.190 nan 0.000 0.451 206 A N -0.350 122.585 122.820 0.192 0.000 2.076 206 A HA -0.004 4.321 4.320 0.008 0.000 0.220 206 A C 2.079 179.700 177.584 0.061 0.000 1.160 206 A CA 1.837 53.815 52.037 -0.099 0.000 0.653 206 A CB -0.411 18.436 19.000 -0.254 0.000 0.801 206 A HN 0.619 nan 8.150 nan 0.000 0.455 207 A N -1.980 120.945 122.820 0.175 0.000 2.387 207 A HA 0.464 4.788 4.320 0.008 0.000 0.234 207 A C 1.561 179.210 177.584 0.109 0.000 1.253 207 A CA 0.936 53.069 52.037 0.160 0.000 0.894 207 A CB -0.750 18.337 19.000 0.146 0.000 0.963 207 A HN 1.806 nan 8.150 nan 0.000 0.508 208 G N -0.637 108.233 108.800 0.117 0.000 2.198 208 G HA2 -0.241 3.723 3.960 0.008 0.000 0.260 208 G HA3 -0.241 3.723 3.960 0.008 0.000 0.260 208 G C 0.462 175.424 174.900 0.105 0.000 1.025 208 G CA 0.657 45.823 45.100 0.109 0.000 0.769 208 G HN 0.552 nan 8.290 nan 0.000 0.507 209 L N -0.524 120.775 121.223 0.128 0.000 2.766 209 L HA 0.389 4.733 4.340 0.008 0.000 0.242 209 L C 0.764 177.739 176.870 0.174 0.000 1.136 209 L CA -0.263 54.644 54.840 0.112 0.000 0.933 209 L CB 0.385 42.489 42.059 0.075 0.000 1.241 209 L HN 0.428 nan 8.230 nan 0.000 0.522 210 H N 0.805 119.946 119.070 0.119 0.000 2.954 210 H HA 0.309 4.870 4.556 0.008 0.000 0.361 210 H C -2.711 172.733 175.328 0.193 0.000 1.122 210 H CA -1.658 54.477 56.048 0.145 0.000 1.217 210 H CB 2.811 32.679 29.762 0.176 0.000 1.776 210 H HN -0.260 nan 8.280 nan 0.000 0.533 211 P HA -0.093 nan 4.420 nan 0.000 0.261 211 P C -0.006 177.646 177.300 0.587 0.000 1.173 211 P CA 0.237 63.498 63.100 0.269 0.000 0.760 211 P CB 0.474 32.232 31.700 0.097 0.000 0.783 212 N N 5.200 124.173 118.700 0.455 0.000 2.442 212 N HA 0.058 4.803 4.740 0.008 0.000 0.265 212 N C -1.266 174.478 175.510 0.391 0.000 1.138 212 N CA -2.103 51.180 53.050 0.388 0.000 0.956 212 N CB 0.427 39.071 38.487 0.262 0.000 1.067 212 N HN 0.249 nan 8.380 nan 0.000 0.474 213 P HA -0.070 nan 4.420 nan 0.000 0.225 213 P C 1.392 178.660 177.300 -0.053 0.000 1.156 213 P CA 0.380 63.344 63.100 -0.226 0.000 0.787 213 P CB 0.481 31.636 31.700 -0.908 0.000 0.802 214 V N 1.946 121.839 119.914 -0.035 0.000 2.250 214 V HA -0.186 3.939 4.120 0.008 0.000 0.250 214 V C -0.177 175.866 176.094 -0.084 0.000 1.060 214 V CA 2.808 65.075 62.300 -0.054 0.000 1.030 214 V CB -2.506 29.313 31.823 -0.008 0.000 0.643 214 V HN 0.201 nan 8.190 nan 0.000 0.445 215 P HA -0.121 nan 4.420 nan 0.000 0.220 215 P C 1.060 178.151 177.300 -0.349 0.000 1.148 215 P CA 1.498 64.419 63.100 -0.299 0.000 0.803 215 P CB -0.086 31.324 31.700 -0.484 0.000 0.782 216 Y N -1.081 119.199 120.300 -0.033 0.000 2.503 216 Y HA 0.368 4.923 4.550 0.008 0.000 0.278 216 Y C 1.373 177.196 175.900 -0.129 0.000 1.111 216 Y CA -0.219 57.859 58.100 -0.036 0.000 1.270 216 Y CB -0.488 38.015 38.460 0.071 0.000 1.063 216 Y HN -0.182 nan 8.280 nan 0.000 0.548 217 A N -0.599 122.202 122.820 -0.032 0.000 2.312 217 A HA 0.384 4.708 4.320 0.008 0.000 0.326 217 A C -0.091 177.382 177.584 -0.185 0.000 1.172 217 A CA -0.488 51.485 52.037 -0.108 0.000 0.821 217 A CB 0.331 19.270 19.000 -0.101 0.000 1.166 217 A HN 0.457 nan 8.150 nan 0.000 0.493 218 H N 0.902 119.941 119.070 -0.052 0.000 2.357 218 H HA 0.104 4.665 4.556 0.007 0.000 0.301 218 H C -0.645 174.260 175.328 -0.706 0.000 1.082 218 H CA 1.998 57.855 56.048 -0.318 0.000 1.342 218 H CB -0.003 29.488 29.762 -0.451 0.000 1.389 218 H HN 0.582 nan 8.280 nan 0.000 0.511 219 F N -0.472 119.482 119.950 0.006 0.000 2.556 219 F HA 0.464 4.995 4.527 0.006 0.000 0.314 219 F C -0.833 174.905 175.800 -0.103 0.000 1.106 219 F CA -1.196 56.762 58.000 -0.069 0.000 0.911 219 F CB 1.941 40.857 39.000 -0.139 0.000 1.190 219 F HN -0.347 nan 8.300 nan 0.000 0.448 220 V N 1.882 121.819 119.914 0.038 0.000 2.357 220 V HA 0.383 4.508 4.120 0.008 0.000 0.281 220 V C -0.234 175.795 176.094 -0.109 0.000 1.015 220 V CA -0.789 61.452 62.300 -0.098 0.000 0.827 220 V CB 1.461 33.167 31.823 -0.195 0.000 1.018 220 V HN 0.881 nan 8.190 nan 0.000 0.432 221 T N 0.992 115.486 114.554 -0.100 0.000 2.922 221 T HA 0.739 5.093 4.350 0.008 0.000 0.285 221 T C -0.119 174.497 174.700 -0.140 0.000 1.005 221 T CA -0.489 61.548 62.100 -0.105 0.000 1.061 221 T CB 2.049 70.864 68.868 -0.088 0.000 1.007 221 T HN 0.652 nan 8.240 nan 0.000 0.502 222 T N 0.675 115.146 114.554 -0.138 0.000 2.840 222 T HA 0.607 4.962 4.350 0.008 0.000 0.317 222 T C -0.602 174.028 174.700 -0.116 0.000 1.401 222 T CA -0.481 61.527 62.100 -0.153 0.000 1.028 222 T CB 1.529 70.257 68.868 -0.233 0.000 1.317 222 T HN 1.146 nan 8.240 nan 0.000 0.495 223 T N -0.141 114.316 114.554 -0.161 0.000 2.934 223 T HA 0.488 4.842 4.350 0.008 0.000 0.283 223 T C 1.373 175.981 174.700 -0.153 0.000 1.005 223 T CA 0.126 62.106 62.100 -0.200 0.000 1.041 223 T CB 1.171 69.733 68.868 -0.510 0.000 1.042 223 T HN 0.759 nan 8.240 nan 0.000 0.505 224 T N -2.096 112.439 114.554 -0.033 0.000 3.044 224 T HA 0.014 4.368 4.350 0.008 0.000 0.250 224 T C 1.404 176.140 174.700 0.059 0.000 1.081 224 T CA 0.299 62.459 62.100 0.100 0.000 1.040 224 T CB -0.465 68.521 68.868 0.198 0.000 0.962 224 T HN 0.911 nan 8.240 nan 0.000 0.506 225 H N 0.209 119.289 119.070 0.017 0.000 2.575 225 H HA 0.441 5.001 4.556 0.006 0.000 0.267 225 H C 1.000 176.313 175.328 -0.025 0.000 0.966 225 H CA -0.324 55.722 56.048 -0.004 0.000 1.165 225 H CB 0.242 29.991 29.762 -0.021 0.000 1.433 225 H HN 0.289 nan 8.280 nan 0.000 0.544 226 K N 1.216 121.466 120.400 -0.250 0.000 3.031 226 K HA 0.025 4.350 4.320 0.008 0.000 0.165 226 K C 1.974 178.537 176.600 -0.061 0.000 1.137 226 K CA 0.898 57.065 56.287 -0.200 0.000 1.375 226 K CB -0.157 32.114 32.500 -0.382 0.000 1.914 226 K HN 0.195 nan 8.250 nan 0.000 0.490 227 T N 0.130 114.632 114.554 -0.087 0.000 3.072 227 T HA -0.056 4.299 4.350 0.008 0.000 0.266 227 T C 1.645 176.494 174.700 0.249 0.000 1.127 227 T CA 0.564 62.677 62.100 0.021 0.000 1.107 227 T CB -0.005 68.778 68.868 -0.141 0.000 0.910 227 T HN 0.091 nan 8.240 nan 0.000 0.513 228 L N 1.069 122.420 121.223 0.213 0.000 2.395 228 L HA 0.400 4.745 4.340 0.008 0.000 0.218 228 L C 1.524 178.561 176.870 0.278 0.000 1.130 228 L CA 0.786 55.811 54.840 0.308 0.000 0.826 228 L CB -1.084 41.117 42.059 0.237 0.000 0.941 228 L HN 0.409 nan 8.230 nan 0.000 0.451 229 R N -1.074 119.554 120.500 0.214 0.000 3.531 229 R HA -0.151 4.194 4.340 0.008 0.000 0.280 229 R C 0.402 176.761 176.300 0.097 0.000 1.130 229 R CA 0.462 56.659 56.100 0.162 0.000 0.757 229 R CB -1.683 28.745 30.300 0.212 0.000 1.218 229 R HN 0.561 nan 8.270 nan 0.000 0.454 230 G N -0.088 108.765 108.800 0.089 0.000 3.075 230 G HA2 0.705 4.670 3.960 0.008 0.000 0.253 230 G HA3 0.705 4.670 3.960 0.008 0.000 0.253 230 G C -2.676 172.259 174.900 0.058 0.000 1.353 230 G CA -0.960 44.160 45.100 0.034 0.000 1.051 230 G HN 0.096 nan 8.290 nan 0.000 0.553 231 P HA 0.169 nan 4.420 nan 0.000 0.272 231 P C -0.572 176.773 177.300 0.075 0.000 1.240 231 P CA -0.450 62.659 63.100 0.016 0.000 0.791 231 P CB 0.973 32.648 31.700 -0.042 0.000 0.978 232 R N 0.436 120.925 120.500 -0.019 0.000 2.351 232 R HA 0.492 4.836 4.340 0.008 0.000 0.318 232 R C 0.344 176.641 176.300 -0.005 0.000 1.055 232 R CA 0.663 56.668 56.100 -0.158 0.000 0.968 232 R CB -0.675 29.430 30.300 -0.324 0.000 0.974 232 R HN 0.853 nan 8.270 nan 0.000 0.439 233 G N 1.352 110.267 108.800 0.192 0.000 2.313 233 G HA2 0.375 4.339 3.960 0.008 0.000 0.296 233 G HA3 0.375 4.339 3.960 0.008 0.000 0.296 233 G C -1.274 173.725 174.900 0.165 0.000 1.356 233 G CA -0.447 44.735 45.100 0.138 0.000 0.833 233 G HN 0.767 nan 8.290 nan 0.000 0.552 234 G N -1.364 107.490 108.800 0.089 0.000 2.644 234 G HA2 0.833 4.798 3.960 0.008 0.000 0.307 234 G HA3 0.833 4.798 3.960 0.008 0.000 0.307 234 G C -0.738 174.186 174.900 0.039 0.000 1.250 234 G CA -0.380 44.749 45.100 0.050 0.000 0.996 234 G HN 1.229 nan 8.290 nan 0.000 0.489 235 M N 0.016 119.621 119.600 0.009 0.000 2.413 235 M HA 0.604 5.089 4.480 0.008 0.000 0.287 235 M C -2.035 174.243 176.300 -0.036 0.000 1.186 235 M CA -0.648 54.655 55.300 0.005 0.000 0.927 235 M CB 2.180 34.793 32.600 0.023 0.000 1.715 235 M HN 0.378 nan 8.290 nan 0.000 0.478 236 I N 4.514 125.074 120.570 -0.016 0.000 2.378 236 I HA 0.435 4.610 4.170 0.008 0.000 0.291 236 I C -1.387 174.724 176.117 -0.009 0.000 0.992 236 I CA -0.909 60.390 61.300 -0.003 0.000 1.154 236 I CB 1.714 39.745 38.000 0.051 0.000 1.315 236 I HN 0.478 nan 8.210 nan 0.000 0.448 237 L N 6.969 128.174 121.223 -0.030 0.000 2.322 237 L HA 0.654 4.998 4.340 0.008 0.000 0.281 237 L C -0.249 176.652 176.870 0.053 0.000 1.014 237 L CA -0.452 54.370 54.840 -0.029 0.000 0.815 237 L CB 1.412 43.390 42.059 -0.135 0.000 1.247 237 L HN 0.855 nan 8.230 nan 0.000 0.421 238 C N 0.531 119.890 119.300 0.099 0.000 3.288 238 C HA 0.623 5.088 4.460 0.008 0.000 0.318 238 C C -0.381 174.679 174.990 0.117 0.000 1.356 238 C CA -1.142 57.936 59.018 0.100 0.000 1.359 238 C CB 1.493 29.356 27.740 0.205 0.000 1.688 238 C HN 0.822 nan 8.230 nan 0.000 0.467 239 Q N 0.705 120.580 119.800 0.125 0.000 2.421 239 Q HA 0.120 4.465 4.340 0.008 0.000 0.255 239 Q C 0.923 176.922 176.000 -0.002 0.000 1.013 239 Q CA 0.232 56.078 55.803 0.072 0.000 0.895 239 Q CB 0.974 29.759 28.738 0.078 0.000 1.271 239 Q HN 0.848 nan 8.270 nan 0.000 0.460 240 E N 1.571 121.728 120.200 -0.073 0.000 2.209 240 E HA -0.258 4.097 4.350 0.008 0.000 0.196 240 E C 1.765 178.232 176.600 -0.222 0.000 0.993 240 E CA 1.766 58.097 56.400 -0.115 0.000 0.819 240 E CB 0.105 29.752 29.700 -0.087 0.000 0.745 240 E HN 0.607 nan 8.360 nan 0.000 0.477 241 Q N -0.482 119.086 119.800 -0.386 0.000 2.291 241 Q HA -0.141 4.203 4.340 0.008 0.000 0.205 241 Q C 1.128 176.812 176.000 -0.527 0.000 0.970 241 Q CA 1.173 56.666 55.803 -0.517 0.000 0.876 241 Q CB -0.403 27.939 28.738 -0.661 0.000 0.935 241 Q HN 0.445 nan 8.270 nan 0.000 0.455 242 F N 0.392 120.307 119.950 -0.059 0.000 2.721 242 F HA 0.468 4.998 4.527 0.006 0.000 0.301 242 F C 2.317 178.101 175.800 -0.027 0.000 1.096 242 F CA -0.123 57.876 58.000 -0.002 0.000 1.308 242 F CB -0.333 38.692 39.000 0.043 0.000 1.086 242 F HN 0.075 nan 8.300 nan 0.000 0.587 243 A N 0.971 123.765 122.820 -0.044 0.000 1.884 243 A HA -0.292 4.033 4.320 0.008 0.000 0.219 243 A C 2.361 179.780 177.584 -0.275 0.000 1.197 243 A CA 2.202 54.023 52.037 -0.360 0.000 0.637 243 A CB -0.695 17.839 19.000 -0.777 0.000 0.827 243 A HN 0.336 nan 8.150 nan 0.000 0.450 244 K N -0.902 119.391 120.400 -0.178 0.000 2.057 244 K HA -0.171 4.153 4.320 0.008 0.000 0.206 244 K C 2.353 178.948 176.600 -0.008 0.000 1.050 244 K CA 1.635 57.858 56.287 -0.107 0.000 0.935 244 K CB -0.164 32.291 32.500 -0.074 0.000 0.715 244 K HN 0.702 nan 8.250 nan 0.000 0.439 245 Q N 0.213 120.044 119.800 0.051 0.000 2.167 245 Q HA -0.112 4.232 4.340 0.008 0.000 0.202 245 Q C 1.921 177.999 176.000 0.130 0.000 0.970 245 Q CA 0.900 56.763 55.803 0.101 0.000 0.855 245 Q CB 0.042 28.861 28.738 0.136 0.000 0.911 245 Q HN 0.241 nan 8.270 nan 0.000 0.438 246 I N 1.305 121.966 120.570 0.152 0.000 2.233 246 I HA -0.197 3.978 4.170 0.008 0.000 0.243 246 I C 1.463 177.680 176.117 0.166 0.000 1.093 246 I CA 1.271 62.676 61.300 0.175 0.000 1.380 246 I CB -0.877 37.273 38.000 0.249 0.000 1.067 246 I HN 0.195 nan 8.210 nan 0.000 0.413 247 D N 1.002 121.464 120.400 0.103 0.000 2.144 247 D HA -0.165 4.480 4.640 0.008 0.000 0.199 247 D C 2.169 178.631 176.300 0.269 0.000 0.984 247 D CA 1.071 55.104 54.000 0.055 0.000 0.834 247 D CB -0.066 40.466 40.800 -0.448 0.000 0.955 247 D HN 0.347 nan 8.370 nan 0.000 0.465 248 K N 0.406 120.920 120.400 0.189 0.000 2.155 248 K HA 0.047 4.372 4.320 0.008 0.000 0.203 248 K C 2.074 178.798 176.600 0.207 0.000 1.052 248 K CA 0.828 57.239 56.287 0.205 0.000 0.948 248 K CB 0.067 32.652 32.500 0.141 0.000 0.728 248 K HN 0.012 nan 8.250 nan 0.000 0.448 249 A N 1.659 124.610 122.820 0.219 0.000 1.898 249 A HA -0.128 4.196 4.320 0.008 0.000 0.216 249 A C 2.044 179.710 177.584 0.137 0.000 1.181 249 A CA 1.032 53.221 52.037 0.253 0.000 0.620 249 A CB -0.325 18.831 19.000 0.259 0.000 0.819 249 A HN 0.060 nan 8.150 nan 0.000 0.442 250 I N -2.327 118.349 120.570 0.176 0.000 2.113 250 I HA -0.024 4.150 4.170 0.008 0.000 0.238 250 I C 0.720 176.967 176.117 0.217 0.000 1.070 250 I CA 1.387 62.783 61.300 0.161 0.000 1.332 250 I CB -0.786 37.346 38.000 0.221 0.000 1.044 250 I HN 0.345 nan 8.210 nan 0.000 0.402 251 F N 2.143 122.177 119.950 0.139 0.000 2.574 251 F HA 0.429 4.963 4.527 0.011 0.000 0.313 251 F C -2.306 173.593 175.800 0.165 0.000 1.130 251 F CA -2.064 55.997 58.000 0.102 0.000 0.936 251 F CB 2.066 41.094 39.000 0.046 0.000 1.219 251 F HN -0.224 nan 8.300 nan 0.000 0.445 252 P HA 0.217 nan 4.420 nan 0.000 0.249 252 P C 0.773 177.844 177.300 -0.381 0.000 1.544 252 P CA 0.341 62.800 63.100 -1.069 0.000 0.932 252 P CB 0.330 31.361 31.700 -1.115 0.000 1.524 253 G N 2.137 110.830 108.800 -0.177 0.000 2.556 253 G HA2 -0.158 3.806 3.960 0.008 0.000 0.215 253 G HA3 -0.158 3.806 3.960 0.008 0.000 0.215 253 G C 1.131 175.784 174.900 -0.412 0.000 1.258 253 G CA 0.886 45.848 45.100 -0.230 0.000 0.811 253 G HN 0.423 nan 8.290 nan 0.000 0.557 254 I N -3.297 117.087 120.570 -0.310 0.000 4.288 254 I HA 0.441 4.616 4.170 0.008 0.000 0.331 254 I C 0.422 176.486 176.117 -0.089 0.000 1.322 254 I CA -0.174 60.956 61.300 -0.284 0.000 1.149 254 I CB 0.612 38.422 38.000 -0.315 0.000 1.112 254 I HN 0.025 nan 8.210 nan 0.000 0.403 255 Q N 1.062 120.871 119.800 0.016 0.000 2.433 255 Q HA 0.586 4.931 4.340 0.008 0.000 0.279 255 Q C 0.017 176.191 176.000 0.290 0.000 1.105 255 Q CA -0.459 55.419 55.803 0.126 0.000 0.815 255 Q CB 2.608 31.353 28.738 0.012 0.000 1.403 255 Q HN 0.299 nan 8.270 nan 0.000 0.435 256 G N 0.140 109.123 108.800 0.305 0.000 3.286 256 G HA2 0.413 4.377 3.960 0.008 0.000 0.173 256 G HA3 0.413 4.377 3.960 0.008 0.000 0.173 256 G C -0.055 174.967 174.900 0.203 0.000 1.704 256 G CA -0.081 45.234 45.100 0.358 0.000 1.041 256 G HN 0.580 nan 8.290 nan 0.000 0.561 257 G N 1.336 110.272 108.800 0.226 0.000 2.406 257 G HA2 0.490 4.454 3.960 0.008 0.000 0.251 257 G HA3 0.490 4.454 3.960 0.008 0.000 0.251 257 G C -2.186 172.705 174.900 -0.016 0.000 1.271 257 G CA -0.424 44.703 45.100 0.046 0.000 0.859 257 G HN 0.391 nan 8.290 nan 0.000 0.540 258 P HA 0.149 nan 4.420 nan 0.000 0.274 258 P C -0.064 177.203 177.300 -0.056 0.000 1.231 258 P CA -0.384 62.661 63.100 -0.091 0.000 0.790 258 P CB 1.210 32.810 31.700 -0.167 0.000 0.951 259 L N 2.999 124.206 121.223 -0.027 0.000 2.404 259 L HA 0.121 4.465 4.340 0.008 0.000 0.277 259 L C 1.830 178.529 176.870 -0.284 0.000 1.184 259 L CA -0.485 54.253 54.840 -0.170 0.000 1.013 259 L CB -0.232 41.677 42.059 -0.251 0.000 1.318 259 L HN 0.247 nan 8.230 nan 0.000 0.435 260 M N 1.475 121.010 119.600 -0.108 0.000 2.159 260 M HA -0.161 4.324 4.480 0.008 0.000 0.263 260 M C 2.421 178.686 176.300 -0.058 0.000 1.063 260 M CA 1.605 56.870 55.300 -0.058 0.000 1.110 260 M CB -1.107 31.492 32.600 -0.002 0.000 1.374 260 M HN 0.646 nan 8.290 nan 0.000 0.411 261 H N -0.802 118.231 119.070 -0.062 0.000 2.353 261 H HA 0.004 4.563 4.556 0.005 0.000 0.300 261 H C 2.118 177.414 175.328 -0.053 0.000 1.090 261 H CA 1.564 57.578 56.048 -0.056 0.000 1.327 261 H CB -1.419 28.308 29.762 -0.059 0.000 1.383 261 H HN 0.250 nan 8.280 nan 0.000 0.508 262 V N 1.690 121.273 119.914 -0.551 0.000 2.427 262 V HA -0.185 3.940 4.120 0.008 0.000 0.248 262 V C 2.960 178.937 176.094 -0.195 0.000 1.051 262 V CA 1.529 63.639 62.300 -0.318 0.000 1.048 262 V CB -0.589 31.031 31.823 -0.339 0.000 0.666 262 V HN 0.242 nan 8.190 nan 0.000 0.456 263 I N 0.595 121.056 120.570 -0.180 0.000 2.361 263 I HA -0.223 3.951 4.170 0.008 0.000 0.251 263 I C 2.604 178.652 176.117 -0.115 0.000 1.133 263 I CA 1.296 62.526 61.300 -0.117 0.000 1.413 263 I CB -0.515 37.439 38.000 -0.076 0.000 1.073 263 I HN 0.279 nan 8.210 nan 0.000 0.424 264 A N 0.764 123.527 122.820 -0.095 0.000 1.877 264 A HA -0.141 4.184 4.320 0.008 0.000 0.216 264 A C 2.545 180.055 177.584 -0.124 0.000 1.186 264 A CA 1.781 53.770 52.037 -0.080 0.000 0.620 264 A CB -0.840 18.138 19.000 -0.036 0.000 0.822 264 A HN 0.406 nan 8.150 nan 0.000 0.443 265 A N -0.440 122.303 122.820 -0.128 0.000 2.015 265 A HA -0.114 4.210 4.320 0.008 0.000 0.219 265 A C 2.065 179.488 177.584 -0.269 0.000 1.163 265 A CA 1.709 53.657 52.037 -0.149 0.000 0.646 265 A CB -0.378 18.563 19.000 -0.099 0.000 0.806 265 A HN 0.553 nan 8.150 nan 0.000 0.448 266 K N -0.266 119.934 120.400 -0.334 0.000 2.057 266 K HA -0.074 4.251 4.320 0.008 0.000 0.207 266 K C 2.295 178.228 176.600 -1.112 0.000 1.049 266 K CA 1.142 57.029 56.287 -0.666 0.000 0.931 266 K CB -0.300 31.963 32.500 -0.395 0.000 0.714 266 K HN 0.442 nan 8.250 nan 0.000 0.440 267 A N 0.901 123.399 122.820 -0.536 0.000 1.933 267 A HA -0.113 4.211 4.320 0.008 0.000 0.218 267 A C 2.328 179.750 177.584 -0.271 0.000 1.175 267 A CA 1.335 53.178 52.037 -0.324 0.000 0.628 267 A CB -0.558 18.373 19.000 -0.116 0.000 0.814 267 A HN 0.072 nan 8.150 nan 0.000 0.444 268 V N -0.171 119.594 119.914 -0.247 0.000 2.358 268 V HA -0.228 3.896 4.120 0.008 0.000 0.246 268 V C 3.038 179.024 176.094 -0.179 0.000 1.047 268 V CA 1.886 64.089 62.300 -0.162 0.000 1.035 268 V CB -1.247 30.505 31.823 -0.119 0.000 0.658 268 V HN 0.606 nan 8.190 nan 0.000 0.452 269 A N -0.232 122.417 122.820 -0.285 0.000 1.902 269 A HA -0.154 4.171 4.320 0.008 0.000 0.217 269 A C 2.121 179.636 177.584 -0.116 0.000 1.181 269 A CA 1.740 53.650 52.037 -0.212 0.000 0.623 269 A CB -0.748 18.117 19.000 -0.226 0.000 0.818 269 A HN 0.542 nan 8.150 nan 0.000 0.443 270 F N 0.060 119.935 119.950 -0.124 0.000 2.234 270 F HA -0.076 4.455 4.527 0.006 0.000 0.299 270 F C 2.664 178.355 175.800 -0.181 0.000 1.087 270 F CA 0.240 58.141 58.000 -0.166 0.000 1.340 270 F CB -0.493 38.452 39.000 -0.092 0.000 1.031 270 F HN 0.356 nan 8.300 nan 0.000 0.500 271 G N 0.135 108.949 108.800 0.024 0.000 2.422 271 G HA2 -0.211 3.754 3.960 0.008 0.000 0.218 271 G HA3 -0.211 3.754 3.960 0.008 0.000 0.218 271 G C 1.390 176.258 174.900 -0.054 0.000 1.146 271 G CA 0.637 45.726 45.100 -0.019 0.000 0.769 271 G HN 0.335 nan 8.290 nan 0.000 0.547 272 E N 0.239 120.389 120.200 -0.083 0.000 2.150 272 E HA 0.066 4.420 4.350 0.008 0.000 0.193 272 E C 2.759 179.256 176.600 -0.173 0.000 0.985 272 E CA 0.648 56.999 56.400 -0.080 0.000 0.814 272 E CB -0.067 29.597 29.700 -0.060 0.000 0.752 272 E HN 0.423 nan 8.360 nan 0.000 0.466 273 A N 0.400 122.967 122.820 -0.422 0.000 2.067 273 A HA -0.010 4.314 4.320 0.008 0.000 0.217 273 A C 1.942 179.329 177.584 -0.329 0.000 1.156 273 A CA 0.497 52.000 52.037 -0.890 0.000 0.683 273 A CB -0.153 18.184 19.000 -1.105 0.000 0.808 273 A HN 0.129 nan 8.150 nan 0.000 0.455 274 L N -0.495 120.627 121.223 -0.168 0.000 2.418 274 L HA -0.011 4.333 4.340 0.008 0.000 0.218 274 L C 1.052 177.916 176.870 -0.010 0.000 1.125 274 L CA 0.123 54.917 54.840 -0.078 0.000 0.835 274 L CB -0.209 41.814 42.059 -0.059 0.000 0.953 274 L HN 0.443 nan 8.230 nan 0.000 0.454 275 Q N -0.059 119.750 119.800 0.015 0.000 2.443 275 Q HA -0.036 4.308 4.340 0.008 0.000 0.232 275 Q C 0.454 176.513 176.000 0.097 0.000 1.026 275 Q CA -0.406 55.428 55.803 0.052 0.000 0.924 275 Q CB 0.768 29.540 28.738 0.056 0.000 1.256 275 Q HN 0.042 nan 8.270 nan 0.000 0.519 276 D N 0.826 121.275 120.400 0.082 0.000 2.219 276 D HA -0.135 4.509 4.640 0.008 0.000 0.205 276 D C 0.805 177.175 176.300 0.118 0.000 0.970 276 D CA 0.933 54.987 54.000 0.089 0.000 0.851 276 D CB 0.021 40.858 40.800 0.062 0.000 0.943 276 D HN 0.476 nan 8.370 nan 0.000 0.488 277 D N -0.002 120.472 120.400 0.124 0.000 2.116 277 D HA -0.187 4.458 4.640 0.008 0.000 0.193 277 D C 1.740 178.160 176.300 0.199 0.000 0.998 277 D CA 0.572 54.655 54.000 0.138 0.000 0.836 277 D CB -0.484 40.389 40.800 0.121 0.000 0.951 277 D HN 0.190 nan 8.370 nan 0.000 0.449 278 F N 1.685 121.688 119.950 0.087 0.000 2.171 278 F HA -0.187 4.349 4.527 0.014 0.000 0.300 278 F C 2.001 177.910 175.800 0.181 0.000 1.090 278 F CA 1.202 59.290 58.000 0.147 0.000 1.293 278 F CB 0.145 39.203 39.000 0.096 0.000 1.013 278 F HN -0.157 nan 8.300 nan 0.000 0.486 279 K N 0.469 120.986 120.400 0.194 0.000 2.057 279 K HA -0.072 4.253 4.320 0.008 0.000 0.206 279 K C 2.341 178.949 176.600 0.014 0.000 1.050 279 K CA 1.219 57.558 56.287 0.087 0.000 0.935 279 K CB -1.374 31.187 32.500 0.103 0.000 0.715 279 K HN 0.329 nan 8.250 nan 0.000 0.439 280 A N 1.536 124.385 122.820 0.048 0.000 1.865 280 A HA -0.237 4.088 4.320 0.008 0.000 0.217 280 A C 2.264 179.854 177.584 0.011 0.000 1.191 280 A CA 1.752 53.810 52.037 0.035 0.000 0.623 280 A CB -1.024 18.014 19.000 0.062 0.000 0.826 280 A HN 0.401 nan 8.150 nan 0.000 0.444 281 Y N 0.815 121.050 120.300 -0.108 0.000 2.081 281 Y HA -0.207 4.348 4.550 0.010 0.000 0.280 281 Y C 2.605 178.381 175.900 -0.207 0.000 1.163 281 Y CA 1.739 59.743 58.100 -0.160 0.000 1.135 281 Y CB -0.839 37.479 38.460 -0.236 0.000 0.970 281 Y HN 0.293 nan 8.280 nan 0.000 0.498 282 A N 0.064 122.547 122.820 -0.562 0.000 1.972 282 A HA -0.217 4.107 4.320 0.008 0.000 0.219 282 A C 2.193 179.585 177.584 -0.320 0.000 1.169 282 A CA 1.973 53.661 52.037 -0.582 0.000 0.635 282 A CB -0.769 18.000 19.000 -0.386 0.000 0.810 282 A HN 0.497 nan 8.150 nan 0.000 0.446 283 K N 0.204 120.490 120.400 -0.190 0.000 2.057 283 K HA -0.088 4.236 4.320 0.008 0.000 0.207 283 K C 2.126 178.658 176.600 -0.112 0.000 1.049 283 K CA 1.603 57.828 56.287 -0.103 0.000 0.931 283 K CB -0.251 32.220 32.500 -0.048 0.000 0.714 283 K HN 0.488 nan 8.250 nan 0.000 0.440 284 R N -0.129 120.288 120.500 -0.139 0.000 2.092 284 R HA -0.058 4.287 4.340 0.008 0.000 0.231 284 R C 2.201 178.419 176.300 -0.137 0.000 1.119 284 R CA 1.327 57.366 56.100 -0.101 0.000 0.970 284 R CB -0.516 29.752 30.300 -0.052 0.000 0.864 284 R HN 0.045 nan 8.270 nan 0.000 0.440 285 V N 0.878 120.623 119.914 -0.282 0.000 2.287 285 V HA -0.230 3.894 4.120 0.008 0.000 0.248 285 V C 2.408 178.441 176.094 -0.101 0.000 1.053 285 V CA 1.790 63.941 62.300 -0.248 0.000 1.027 285 V CB -0.410 31.157 31.823 -0.428 0.000 0.646 285 V HN 0.109 nan 8.190 nan 0.000 0.447 286 V N -0.134 119.727 119.914 -0.088 0.000 2.453 286 V HA -0.194 3.931 4.120 0.008 0.000 0.247 286 V C 2.241 178.324 176.094 -0.018 0.000 1.048 286 V CA 1.938 64.224 62.300 -0.024 0.000 1.049 286 V CB -0.673 31.145 31.823 -0.009 0.000 0.672 286 V HN 0.538 nan 8.190 nan 0.000 0.457 287 D N 0.399 120.782 120.400 -0.028 0.000 2.117 287 D HA -0.123 4.522 4.640 0.008 0.000 0.198 287 D C 2.037 178.335 176.300 -0.002 0.000 0.982 287 D CA 1.098 55.091 54.000 -0.012 0.000 0.828 287 D CB -0.279 40.513 40.800 -0.012 0.000 0.967 287 D HN 0.354 nan 8.370 nan 0.000 0.464 288 N N 0.904 119.602 118.700 -0.002 0.000 2.166 288 N HA -0.093 4.651 4.740 0.008 0.000 0.186 288 N C 1.717 177.237 175.510 0.016 0.000 1.019 288 N CA 1.145 54.206 53.050 0.019 0.000 0.856 288 N CB -0.331 38.176 38.487 0.034 0.000 0.993 288 N HN 0.108 nan 8.380 nan 0.000 0.426 289 A N 0.751 123.573 122.820 0.003 0.000 1.930 289 A HA -0.105 4.219 4.320 0.008 0.000 0.217 289 A C 2.183 179.764 177.584 -0.005 0.000 1.175 289 A CA 1.322 53.357 52.037 -0.003 0.000 0.627 289 A CB -0.361 18.634 19.000 -0.008 0.000 0.815 289 A HN 0.234 nan 8.150 nan 0.000 0.443 290 K N -0.905 119.494 120.400 -0.002 0.000 2.097 290 K HA -0.139 4.186 4.320 0.008 0.000 0.205 290 K C 2.307 178.910 176.600 0.006 0.000 1.050 290 K CA 1.381 57.668 56.287 -0.000 0.000 0.938 290 K CB -0.074 32.426 32.500 0.000 0.000 0.718 290 K HN 0.295 nan 8.250 nan 0.000 0.442 291 R N 0.667 121.174 120.500 0.011 0.000 2.062 291 R HA -0.061 4.284 4.340 0.008 0.000 0.229 291 R C 2.068 178.382 176.300 0.023 0.000 1.128 291 R CA 1.083 57.193 56.100 0.017 0.000 0.960 291 R CB -0.741 29.571 30.300 0.020 0.000 0.855 291 R HN 0.193 nan 8.270 nan 0.000 0.432 292 L N 0.363 121.601 121.223 0.024 0.000 2.083 292 L HA 0.015 4.359 4.340 0.008 0.000 0.209 292 L C 1.986 178.870 176.870 0.023 0.000 1.083 292 L CA 2.156 57.012 54.840 0.028 0.000 0.752 292 L CB -0.961 41.113 42.059 0.025 0.000 0.899 292 L HN 0.272 nan 8.230 nan 0.000 0.433 293 A N -1.549 121.278 122.820 0.011 0.000 1.858 293 A HA -0.226 4.098 4.320 0.008 0.000 0.216 293 A C 2.531 180.132 177.584 0.029 0.000 1.190 293 A CA 1.956 53.999 52.037 0.009 0.000 0.617 293 A CB -1.233 17.763 19.000 -0.006 0.000 0.827 293 A HN 0.525 nan 8.150 nan 0.000 0.443 294 S N -0.339 115.377 115.700 0.025 0.000 2.368 294 S HA -0.059 4.416 4.470 0.008 0.000 0.225 294 S C 2.165 176.789 174.600 0.041 0.000 1.030 294 S CA 1.664 59.881 58.200 0.029 0.000 0.999 294 S CB -0.509 62.703 63.200 0.020 0.000 0.844 294 S HN 0.843 nan 8.310 nan 0.000 0.459 295 A N 1.211 124.058 122.820 0.044 0.000 1.933 295 A HA 0.083 4.407 4.320 0.008 0.000 0.218 295 A C 2.226 179.863 177.584 0.088 0.000 1.175 295 A CA 1.346 53.415 52.037 0.054 0.000 0.628 295 A CB -0.737 18.293 19.000 0.049 0.000 0.814 295 A HN 0.584 nan 8.150 nan 0.000 0.444 296 L N -1.042 120.249 121.223 0.114 0.000 2.141 296 L HA -0.215 4.130 4.340 0.008 0.000 0.209 296 L C 2.831 179.842 176.870 0.235 0.000 1.094 296 L CA 1.311 56.287 54.840 0.227 0.000 0.763 296 L CB -0.410 41.748 42.059 0.166 0.000 0.908 296 L HN 0.488 nan 8.230 nan 0.000 0.437 297 Q N -0.595 119.282 119.800 0.129 0.000 2.172 297 Q HA -0.189 4.156 4.340 0.008 0.000 0.200 297 Q C 1.966 177.991 176.000 0.042 0.000 0.964 297 Q CA 1.250 57.106 55.803 0.088 0.000 0.855 297 Q CB -0.155 28.619 28.738 0.060 0.000 0.918 297 Q HN 0.528 nan 8.270 nan 0.000 0.444 298 N N 0.472 119.194 118.700 0.036 0.000 2.166 298 N HA -0.177 4.567 4.740 0.008 0.000 0.186 298 N C 1.297 176.798 175.510 -0.016 0.000 1.019 298 N CA 0.728 53.784 53.050 0.010 0.000 0.856 298 N CB 0.252 38.748 38.487 0.016 0.000 0.993 298 N HN 0.182 nan 8.380 nan 0.000 0.426 299 E N -0.287 119.907 120.200 -0.009 0.000 2.338 299 E HA -0.055 4.299 4.350 0.008 0.000 0.197 299 E C 1.158 177.614 176.600 -0.241 0.000 1.007 299 E CA 0.979 57.326 56.400 -0.088 0.000 0.849 299 E CB 0.028 29.716 29.700 -0.020 0.000 0.774 299 E HN 0.653 nan 8.360 nan 0.000 0.506 300 G N 0.519 109.209 108.800 -0.184 0.000 2.192 300 G HA2 -0.203 3.761 3.960 0.008 0.000 0.193 300 G HA3 -0.203 3.761 3.960 0.008 0.000 0.193 300 G C -0.071 174.709 174.900 -0.200 0.000 0.999 300 G CA -0.422 44.556 45.100 -0.204 0.000 0.659 300 G HN 0.093 nan 8.290 nan 0.000 0.503 301 F N 2.366 122.317 119.950 0.001 0.000 2.471 301 F HA 0.492 5.024 4.527 0.008 0.000 0.353 301 F C 1.269 177.070 175.800 0.001 0.000 1.113 301 F CA 0.323 58.323 58.000 -0.000 0.000 1.262 301 F CB 1.064 40.062 39.000 -0.003 0.000 1.146 301 F HN -0.071 nan 8.300 nan 0.000 0.578 302 T N 5.386 120.074 114.554 0.222 0.000 2.729 302 T HA 0.433 4.788 4.350 0.008 0.000 0.296 302 T C -0.010 174.749 174.700 0.099 0.000 0.928 302 T CA -0.436 61.740 62.100 0.127 0.000 1.045 302 T CB 0.068 68.996 68.868 0.099 0.000 0.902 302 T HN 0.282 nan 8.240 nan 0.000 0.500 303 L N 3.584 124.853 121.223 0.076 0.000 2.295 303 L HA 0.421 4.766 4.340 0.008 0.000 0.285 303 L C 0.161 177.050 176.870 0.031 0.000 1.035 303 L CA -1.187 53.672 54.840 0.031 0.000 0.806 303 L CB 1.551 43.624 42.059 0.024 0.000 1.214 303 L HN 0.361 nan 8.230 nan 0.000 0.426 304 V N 3.582 123.466 119.914 -0.049 0.000 2.493 304 V HA -0.039 4.085 4.120 0.008 0.000 0.292 304 V C 1.057 177.164 176.094 0.021 0.000 1.016 304 V CA 1.277 63.506 62.300 -0.118 0.000 1.097 304 V CB 0.703 32.345 31.823 -0.302 0.000 0.947 304 V HN 1.170 nan 8.190 nan 0.000 0.479 305 S N 2.664 118.508 115.700 0.241 0.000 2.596 305 S HA -0.198 4.276 4.470 0.008 0.000 0.260 305 S C 1.400 176.039 174.600 0.066 0.000 1.282 305 S CA 1.076 59.355 58.200 0.132 0.000 1.357 305 S CB -1.894 61.302 63.200 -0.007 0.000 1.674 305 S HN 2.736 nan 8.310 nan 0.000 0.641 306 G N -0.039 108.803 108.800 0.070 0.000 2.159 306 G HA2 0.328 4.292 3.960 0.008 0.000 0.256 306 G HA3 0.328 4.292 3.960 0.008 0.000 0.256 306 G C 1.040 175.950 174.900 0.017 0.000 0.977 306 G CA 0.667 45.793 45.100 0.043 0.000 0.652 306 G HN 2.604 nan 8.290 nan 0.000 0.531 307 G N -2.653 106.146 108.800 -0.003 0.000 2.404 307 G HA2 0.659 4.623 3.960 0.008 0.000 0.253 307 G HA3 0.659 4.623 3.960 0.008 0.000 0.253 307 G C -0.730 174.141 174.900 -0.047 0.000 1.253 307 G CA 0.820 45.909 45.100 -0.017 0.000 0.917 307 G HN 1.669 nan 8.290 nan 0.000 0.480 308 T N -0.793 113.734 114.554 -0.045 0.000 2.956 308 T HA 0.559 4.914 4.350 0.008 0.000 0.312 308 T C -1.096 173.583 174.700 -0.035 0.000 1.151 308 T CA -0.192 61.872 62.100 -0.061 0.000 1.024 308 T CB 1.870 70.697 68.868 -0.068 0.000 1.140 308 T HN 0.285 nan 8.240 nan 0.000 0.473 309 D N 2.366 122.747 120.400 -0.031 0.000 2.398 309 D HA 0.180 4.824 4.640 0.008 0.000 0.210 309 D C 0.720 177.054 176.300 0.058 0.000 1.094 309 D CA 0.281 54.285 54.000 0.007 0.000 0.839 309 D CB 0.571 41.373 40.800 0.003 0.000 0.963 309 D HN 0.688 nan 8.370 nan 0.000 0.506 310 N N -0.845 117.892 118.700 0.062 0.000 3.539 310 N HA -0.035 4.710 4.740 0.008 0.000 0.329 310 N C 0.877 176.460 175.510 0.123 0.000 1.510 310 N CA -0.282 52.857 53.050 0.149 0.000 0.654 310 N CB -0.236 38.416 38.487 0.276 0.000 2.690 310 N HN -0.131 nan 8.380 nan 0.000 0.567 311 H N -0.782 118.296 119.070 0.013 0.000 2.551 311 H HA 0.432 4.993 4.556 0.009 0.000 0.271 311 H C -0.204 175.122 175.328 -0.003 0.000 0.984 311 H CA -0.367 55.680 56.048 -0.002 0.000 1.164 311 H CB 0.190 29.962 29.762 0.016 0.000 1.437 311 H HN 0.363 nan 8.280 nan 0.000 0.550 312 L N 1.374 122.332 121.223 -0.442 0.000 2.370 312 L HA 0.502 4.847 4.340 0.008 0.000 0.266 312 L C -1.765 174.958 176.870 -0.245 0.000 1.002 312 L CA -1.355 53.204 54.840 -0.469 0.000 0.818 312 L CB 2.211 43.834 42.059 -0.726 0.000 1.325 312 L HN 0.186 nan 8.230 nan 0.000 0.418 313 L N 2.462 123.572 121.223 -0.189 0.000 2.466 313 L HA 0.650 4.995 4.340 0.008 0.000 0.258 313 L C -1.862 174.927 176.870 -0.135 0.000 0.973 313 L CA -0.591 54.163 54.840 -0.143 0.000 0.826 313 L CB 1.883 43.879 42.059 -0.104 0.000 1.372 313 L HN 0.464 nan 8.230 nan 0.000 0.409 314 L N 2.932 124.079 121.223 -0.128 0.000 2.305 314 L HA 0.683 5.028 4.340 0.008 0.000 0.284 314 L C -0.741 176.060 176.870 -0.115 0.000 1.013 314 L CA -0.966 53.799 54.840 -0.124 0.000 0.819 314 L CB 2.101 44.080 42.059 -0.134 0.000 1.227 314 L HN 0.527 nan 8.230 nan 0.000 0.417 315 V N 2.327 122.167 119.914 -0.124 0.000 2.364 315 V HA 0.135 4.260 4.120 0.008 0.000 0.272 315 V C -0.000 176.048 176.094 -0.076 0.000 1.036 315 V CA -0.588 61.641 62.300 -0.117 0.000 0.880 315 V CB 1.365 33.045 31.823 -0.238 0.000 0.991 315 V HN 0.592 nan 8.190 nan 0.000 0.460 316 D N 4.606 124.988 120.400 -0.031 0.000 2.336 316 D HA 0.186 4.831 4.640 0.008 0.000 0.249 316 D C 0.533 176.859 176.300 0.043 0.000 1.213 316 D CA 0.083 54.078 54.000 -0.009 0.000 0.870 316 D CB 1.307 42.107 40.800 0.000 0.000 1.076 316 D HN 0.477 nan 8.370 nan 0.000 0.483 317 L N 3.879 125.120 121.223 0.031 0.000 2.607 317 L HA 0.200 4.544 4.340 0.008 0.000 0.228 317 L C 2.340 179.247 176.870 0.062 0.000 1.123 317 L CA -0.214 54.666 54.840 0.066 0.000 0.890 317 L CB 0.156 42.237 42.059 0.036 0.000 1.103 317 L HN 0.240 nan 8.230 nan 0.000 0.468 318 R N 0.679 121.206 120.500 0.045 0.000 2.091 318 R HA -0.159 4.186 4.340 0.008 0.000 0.238 318 R C -0.394 175.929 176.300 0.040 0.000 1.136 318 R CA 1.463 57.586 56.100 0.037 0.000 0.959 318 R CB -1.446 28.873 30.300 0.031 0.000 0.856 318 R HN 0.302 nan 8.270 nan 0.000 0.437 319 P HA -0.173 nan 4.420 nan 0.000 0.218 319 P C 0.555 177.874 177.300 0.032 0.000 1.148 319 P CA 1.216 64.337 63.100 0.036 0.000 0.822 319 P CB 0.004 31.727 31.700 0.038 0.000 0.784 320 Q N -0.936 118.896 119.800 0.053 0.000 2.246 320 Q HA 0.090 4.435 4.340 0.008 0.000 0.202 320 Q C 0.148 176.174 176.000 0.044 0.000 0.883 320 Q CA 0.215 56.047 55.803 0.048 0.000 0.952 320 Q CB -0.166 28.621 28.738 0.082 0.000 1.078 320 Q HN 0.311 nan 8.270 nan 0.000 0.493 321 Q N -0.236 119.585 119.800 0.036 0.000 2.452 321 Q HA -0.167 4.177 4.340 0.008 0.000 0.248 321 Q C -0.548 175.469 176.000 0.029 0.000 0.874 321 Q CA 0.852 56.672 55.803 0.028 0.000 1.208 321 Q CB -2.349 26.401 28.738 0.021 0.000 1.569 321 Q HN 0.476 nan 8.270 nan 0.000 0.579 322 L N 1.231 122.477 121.223 0.037 0.000 2.317 322 L HA 0.462 4.807 4.340 0.008 0.000 0.281 322 L C 1.155 178.038 176.870 0.022 0.000 1.024 322 L CA -0.537 54.322 54.840 0.032 0.000 0.810 322 L CB 1.584 43.669 42.059 0.044 0.000 1.240 322 L HN 0.059 nan 8.230 nan 0.000 0.427 323 T N -1.165 113.397 114.554 0.014 0.000 2.828 323 T HA 0.204 4.559 4.350 0.008 0.000 0.290 323 T C 1.314 176.013 174.700 -0.001 0.000 1.019 323 T CA -0.071 62.033 62.100 0.006 0.000 1.031 323 T CB 1.554 70.424 68.868 0.003 0.000 1.001 323 T HN 0.703 nan 8.240 nan 0.000 0.531 324 G N 0.188 108.982 108.800 -0.010 0.000 2.418 324 G HA2 -0.198 3.767 3.960 0.008 0.000 0.217 324 G HA3 -0.198 3.767 3.960 0.008 0.000 0.217 324 G C 1.396 176.287 174.900 -0.015 0.000 1.158 324 G CA 0.910 45.998 45.100 -0.020 0.000 0.771 324 G HN 0.867 nan 8.290 nan 0.000 0.545 325 K N -0.088 120.306 120.400 -0.010 0.000 2.044 325 K HA -0.135 4.190 4.320 0.008 0.000 0.210 325 K C 2.570 179.168 176.600 -0.003 0.000 1.049 325 K CA 1.926 58.209 56.287 -0.006 0.000 0.927 325 K CB -0.341 32.156 32.500 -0.004 0.000 0.713 325 K HN 0.296 nan 8.250 nan 0.000 0.443 326 T N 0.478 115.032 114.554 0.001 0.000 2.746 326 T HA -0.102 4.253 4.350 0.008 0.000 0.267 326 T C 1.887 176.590 174.700 0.005 0.000 1.039 326 T CA 1.280 63.383 62.100 0.005 0.000 1.142 326 T CB -0.306 68.568 68.868 0.010 0.000 0.866 326 T HN 0.414 nan 8.240 nan 0.000 0.444 327 A N 1.274 124.095 122.820 0.000 0.000 1.969 327 A HA -0.093 4.231 4.320 0.008 0.000 0.218 327 A C 2.238 179.814 177.584 -0.014 0.000 1.169 327 A CA 1.623 53.656 52.037 -0.006 0.000 0.635 327 A CB -0.528 18.460 19.000 -0.021 0.000 0.810 327 A HN 0.585 nan 8.150 nan 0.000 0.445 328 E N 0.107 120.298 120.200 -0.015 0.000 2.077 328 E HA -0.209 4.146 4.350 0.008 0.000 0.193 328 E C 1.908 178.505 176.600 -0.004 0.000 0.989 328 E CA 1.376 57.768 56.400 -0.013 0.000 0.800 328 E CB -0.104 29.588 29.700 -0.012 0.000 0.746 328 E HN 0.618 nan 8.360 nan 0.000 0.452 329 K N 0.119 120.519 120.400 -0.000 0.000 2.057 329 K HA -0.090 4.235 4.320 0.008 0.000 0.206 329 K C 2.157 178.762 176.600 0.007 0.000 1.050 329 K CA 1.046 57.336 56.287 0.004 0.000 0.935 329 K CB -0.100 32.403 32.500 0.005 0.000 0.715 329 K HN 0.060 nan 8.250 nan 0.000 0.439 330 V N 1.474 121.393 119.914 0.009 0.000 2.453 330 V HA -0.149 3.976 4.120 0.008 0.000 0.247 330 V C 1.846 177.949 176.094 0.015 0.000 1.048 330 V CA 1.328 63.636 62.300 0.014 0.000 1.049 330 V CB -0.110 31.725 31.823 0.020 0.000 0.672 330 V HN 0.258 nan 8.190 nan 0.000 0.457 331 L N -0.386 120.842 121.223 0.010 0.000 2.109 331 L HA -0.100 4.245 4.340 0.008 0.000 0.207 331 L C 2.385 179.262 176.870 0.012 0.000 1.086 331 L CA 1.652 56.498 54.840 0.009 0.000 0.760 331 L CB -0.626 41.431 42.059 -0.004 0.000 0.910 331 L HN 0.316 nan 8.230 nan 0.000 0.437 332 D N 0.255 120.661 120.400 0.009 0.000 2.123 332 D HA -0.199 4.446 4.640 0.008 0.000 0.196 332 D C 2.087 178.395 176.300 0.015 0.000 0.992 332 D CA 1.123 55.130 54.000 0.012 0.000 0.833 332 D CB 0.122 40.928 40.800 0.009 0.000 0.954 332 D HN 0.325 nan 8.370 nan 0.000 0.455 333 E N -0.296 119.912 120.200 0.014 0.000 2.085 333 E HA -0.160 4.195 4.350 0.008 0.000 0.194 333 E C 2.125 178.737 176.600 0.018 0.000 0.994 333 E CA 1.408 57.817 56.400 0.015 0.000 0.801 333 E CB 0.088 29.797 29.700 0.015 0.000 0.743 333 E HN 0.298 nan 8.360 nan 0.000 0.453 334 V N -3.303 116.624 119.914 0.021 0.000 3.541 334 V HA 0.312 4.436 4.120 0.008 0.000 0.267 334 V C 1.233 177.343 176.094 0.028 0.000 1.213 334 V CA 0.812 63.127 62.300 0.025 0.000 1.149 334 V CB 0.142 31.982 31.823 0.028 0.000 0.822 334 V HN 0.333 nan 8.190 nan 0.000 0.462 335 G N 0.435 109.251 108.800 0.026 0.000 2.154 335 G HA2 -0.149 3.816 3.960 0.008 0.000 0.186 335 G HA3 -0.149 3.816 3.960 0.008 0.000 0.186 335 G C -0.216 174.703 174.900 0.031 0.000 1.000 335 G CA 0.010 45.127 45.100 0.029 0.000 0.664 335 G HN 0.556 nan 8.290 nan 0.000 0.513 336 I N 2.131 122.717 120.570 0.027 0.000 2.330 336 I HA 0.358 4.532 4.170 0.008 0.000 0.289 336 I C -0.049 176.075 176.117 0.013 0.000 1.001 336 I CA -0.501 60.813 61.300 0.023 0.000 1.193 336 I CB 1.799 39.812 38.000 0.021 0.000 1.345 336 I HN -0.005 nan 8.210 nan 0.000 0.461 337 T N 6.647 121.209 114.554 0.013 0.000 2.753 337 T HA 0.477 4.832 4.350 0.008 0.000 0.297 337 T C 0.075 174.774 174.700 -0.002 0.000 0.981 337 T CA -0.470 61.635 62.100 0.009 0.000 0.956 337 T CB 0.957 69.838 68.868 0.021 0.000 0.936 337 T HN 0.441 nan 8.240 nan 0.000 0.463 338 V N 1.425 121.333 119.914 -0.010 0.000 3.145 338 V HA 0.776 4.901 4.120 0.008 0.000 0.311 338 V C -0.820 175.266 176.094 -0.013 0.000 1.238 338 V CA -1.402 60.886 62.300 -0.019 0.000 1.066 338 V CB 2.277 34.077 31.823 -0.039 0.000 1.144 338 V HN 0.851 nan 8.190 nan 0.000 0.465 339 N N -0.053 118.638 118.700 -0.014 0.000 2.269 339 N HA 0.358 5.103 4.740 0.008 0.000 0.304 339 N C -0.848 174.650 175.510 -0.020 0.000 1.072 339 N CA -0.814 52.230 53.050 -0.009 0.000 0.802 339 N CB 2.599 41.089 38.487 0.005 0.000 1.348 339 N HN 0.957 nan 8.380 nan 0.000 0.484 340 K N 1.173 121.562 120.400 -0.018 0.000 2.489 340 K HA 0.075 4.400 4.320 0.008 0.000 0.278 340 K C -0.967 175.618 176.600 -0.025 0.000 1.000 340 K CA 0.004 56.276 56.287 -0.024 0.000 1.012 340 K CB 0.230 32.719 32.500 -0.018 0.000 0.903 340 K HN 0.631 nan 8.250 nan 0.000 0.485 341 N N 0.992 119.671 118.700 -0.035 0.000 2.324 341 N HA 0.131 4.875 4.740 0.008 0.000 0.285 341 N C -1.674 173.809 175.510 -0.047 0.000 1.076 341 N CA -0.614 52.413 53.050 -0.038 0.000 0.864 341 N CB 1.858 40.319 38.487 -0.044 0.000 1.632 341 N HN 0.758 nan 8.380 nan 0.000 0.478 342 T N 0.579 115.105 114.554 -0.045 0.000 2.930 342 T HA 0.386 4.740 4.350 0.008 0.000 0.306 342 T C 0.700 175.355 174.700 -0.074 0.000 1.045 342 T CA -0.391 61.677 62.100 -0.053 0.000 1.134 342 T CB -0.138 68.700 68.868 -0.050 0.000 0.961 342 T HN 0.436 nan 8.240 nan 0.000 0.545 343 I N -0.734 119.784 120.570 -0.087 0.000 2.822 343 I HA 0.656 4.831 4.170 0.008 0.000 0.312 343 I C -2.895 173.120 176.117 -0.170 0.000 1.011 343 I CA -3.816 57.405 61.300 -0.132 0.000 1.105 343 I CB 1.060 38.980 38.000 -0.133 0.000 1.291 343 I HN 0.295 nan 8.210 nan 0.000 0.474 344 P HA -0.011 nan 4.420 nan 0.000 0.261 344 P C -1.271 175.919 177.300 -0.183 0.000 1.183 344 P CA 0.819 63.655 63.100 -0.439 0.000 0.761 344 P CB -0.271 31.280 31.700 -0.248 0.000 0.785 345 Y N -0.409 119.718 120.300 -0.288 0.000 3.689 345 Y HA -0.257 4.298 4.550 0.008 0.000 0.221 345 Y C 0.827 176.703 175.900 -0.040 0.000 1.247 345 Y CA 0.248 58.300 58.100 -0.079 0.000 1.671 345 Y CB -2.241 36.200 38.460 -0.031 0.000 1.521 345 Y HN 0.400 nan 8.280 nan 0.000 0.632 346 D N 2.160 122.576 120.400 0.027 0.000 2.434 346 D HA 0.019 4.664 4.640 0.008 0.000 0.252 346 D C -0.742 175.582 176.300 0.040 0.000 1.185 346 D CA -0.849 53.163 54.000 0.020 0.000 0.886 346 D CB 1.101 41.891 40.800 -0.017 0.000 1.148 346 D HN 0.184 nan 8.370 nan 0.000 0.483 347 P HA -0.038 nan 4.420 nan 0.000 0.223 347 P C 0.071 177.384 177.300 0.022 0.000 1.151 347 P CA 0.686 63.809 63.100 0.037 0.000 0.787 347 P CB 0.583 32.303 31.700 0.033 0.000 0.788 348 E N 0.492 120.700 120.200 0.013 0.000 2.250 348 E HA 0.263 4.618 4.350 0.008 0.000 0.265 348 E C 0.468 177.068 176.600 -0.001 0.000 1.033 348 E CA -0.430 55.974 56.400 0.005 0.000 0.888 348 E CB 0.977 30.678 29.700 0.002 0.000 1.151 348 E HN 0.083 nan 8.360 nan 0.000 0.412 349 S N 0.133 115.831 115.700 -0.004 0.000 2.614 349 S HA 0.184 4.659 4.470 0.008 0.000 0.265 349 S C -1.934 172.656 174.600 -0.017 0.000 1.303 349 S CA -1.084 57.109 58.200 -0.010 0.000 1.000 349 S CB 0.919 64.114 63.200 -0.010 0.000 0.935 349 S HN 0.134 nan 8.310 nan 0.000 0.551 350 P HA 0.055 nan 4.420 nan 0.000 0.226 350 P C 1.224 178.510 177.300 -0.024 0.000 1.146 350 P CA 1.212 64.295 63.100 -0.030 0.000 0.773 350 P CB -0.386 31.289 31.700 -0.041 0.000 0.772 351 G N -1.620 107.169 108.800 -0.018 0.000 2.838 351 G HA2 0.040 4.004 3.960 0.008 0.000 0.210 351 G HA3 0.040 4.004 3.960 0.008 0.000 0.210 351 G C 1.146 176.039 174.900 -0.011 0.000 1.153 351 G CA 0.220 45.312 45.100 -0.014 0.000 0.778 351 G HN 0.184 nan 8.290 nan 0.000 0.539 352 V N -0.048 119.860 119.914 -0.011 0.000 2.950 352 V HA 0.226 4.350 4.120 0.008 0.000 0.231 352 V C 1.166 177.254 176.094 -0.010 0.000 1.205 352 V CA 1.252 63.547 62.300 -0.008 0.000 1.239 352 V CB -0.317 31.504 31.823 -0.004 0.000 1.050 352 V HN 0.732 nan 8.190 nan 0.000 0.498 353 T N -0.609 113.938 114.554 -0.012 0.000 0.541 353 T HA -0.229 4.126 4.350 0.008 0.000 0.774 353 T C 0.232 174.923 174.700 -0.014 0.000 0.992 353 T CA 0.413 62.502 62.100 -0.017 0.000 4.077 353 T CB -1.459 67.394 68.868 -0.025 0.000 2.303 353 T HN 0.371 nan 8.240 nan 0.000 0.398 354 S N 1.309 116.999 115.700 -0.017 0.000 2.557 354 S HA 0.593 5.067 4.470 0.008 0.000 0.223 354 S C 0.920 175.507 174.600 -0.021 0.000 0.969 354 S CA 0.041 58.234 58.200 -0.011 0.000 0.927 354 S CB 0.556 63.754 63.200 -0.005 0.000 0.806 354 S HN 1.326 nan 8.310 nan 0.000 0.489 355 G N 1.387 110.166 108.800 -0.035 0.000 2.600 355 G HA2 0.657 4.621 3.960 0.008 0.000 0.293 355 G HA3 0.657 4.621 3.960 0.008 0.000 0.293 355 G C -1.668 173.195 174.900 -0.063 0.000 1.408 355 G CA -0.897 44.172 45.100 -0.052 0.000 0.782 355 G HN 0.292 nan 8.290 nan 0.000 0.482 356 I N -2.266 118.252 120.570 -0.087 0.000 2.689 356 I HA 0.817 4.992 4.170 0.008 0.000 0.299 356 I C -0.443 175.614 176.117 -0.099 0.000 1.059 356 I CA -1.222 60.024 61.300 -0.089 0.000 1.055 356 I CB 2.548 40.486 38.000 -0.104 0.000 1.243 356 I HN 0.487 nan 8.210 nan 0.000 0.425 357 R N 5.449 125.901 120.500 -0.079 0.000 2.393 357 R HA 0.760 5.105 4.340 0.008 0.000 0.310 357 R C -1.572 174.683 176.300 -0.076 0.000 0.968 357 R CA -0.609 55.441 56.100 -0.083 0.000 0.867 357 R CB 1.362 31.624 30.300 -0.064 0.000 1.124 357 R HN 0.802 nan 8.270 nan 0.000 0.450 358 I N 2.891 123.405 120.570 -0.092 0.000 2.498 358 I HA 0.439 4.613 4.170 0.008 0.000 0.290 358 I C 0.161 176.230 176.117 -0.080 0.000 1.032 358 I CA -0.819 60.435 61.300 -0.077 0.000 1.073 358 I CB 2.348 40.296 38.000 -0.086 0.000 1.251 358 I HN 0.732 nan 8.210 nan 0.000 0.426 359 G N 1.661 110.434 108.800 -0.044 0.000 2.533 359 G HA2 0.529 4.494 3.960 0.008 0.000 0.304 359 G HA3 0.529 4.494 3.960 0.008 0.000 0.304 359 G C 0.213 175.113 174.900 -0.001 0.000 1.263 359 G CA -0.271 44.817 45.100 -0.020 0.000 0.964 359 G HN 0.606 nan 8.290 nan 0.000 0.479 360 T N -2.483 112.086 114.554 0.024 0.000 3.010 360 T HA 0.344 4.698 4.350 0.008 0.000 0.257 360 T C 2.244 176.950 174.700 0.010 0.000 1.020 360 T CA 1.251 63.357 62.100 0.010 0.000 0.938 360 T CB 0.525 69.401 68.868 0.012 0.000 1.049 360 T HN 0.748 nan 8.240 nan 0.000 0.522 361 A N 1.959 124.803 122.820 0.040 0.000 1.927 361 A HA 0.145 4.470 4.320 0.008 0.000 0.220 361 A C 2.670 180.298 177.584 0.074 0.000 1.185 361 A CA 2.096 54.166 52.037 0.054 0.000 0.639 361 A CB -1.316 17.728 19.000 0.074 0.000 0.820 361 A HN 0.776 nan 8.150 nan 0.000 0.451 362 A N -0.406 122.369 122.820 -0.075 0.000 1.898 362 A HA 0.097 4.422 4.320 0.008 0.000 0.214 362 A C 2.270 179.827 177.584 -0.046 0.000 1.183 362 A CA 1.818 53.697 52.037 -0.262 0.000 0.622 362 A CB -1.063 17.564 19.000 -0.623 0.000 0.824 362 A HN 1.144 nan 8.150 nan 0.000 0.444 363 V N -2.832 117.028 119.914 -0.089 0.000 2.809 363 V HA -0.095 4.029 4.120 0.008 0.000 0.256 363 V C 2.019 178.060 176.094 -0.088 0.000 1.080 363 V CA 2.411 64.557 62.300 -0.257 0.000 1.102 363 V CB -1.538 30.037 31.823 -0.414 0.000 0.705 363 V HN 0.383 nan 8.190 nan 0.000 0.475 364 T N 0.734 115.334 114.554 0.077 0.000 2.904 364 T HA -0.102 4.252 4.350 0.008 0.000 0.267 364 T C 1.920 176.810 174.700 0.316 0.000 1.059 364 T CA 1.967 64.178 62.100 0.186 0.000 1.137 364 T CB -0.509 68.410 68.868 0.086 0.000 0.879 364 T HN 0.641 nan 8.240 nan 0.000 0.467 365 T N 2.636 117.398 114.554 0.347 0.000 2.833 365 T HA -0.128 4.226 4.350 0.008 0.000 0.269 365 T C 1.945 176.749 174.700 0.174 0.000 1.054 365 T CA 1.115 63.348 62.100 0.222 0.000 1.135 365 T CB -0.202 68.770 68.868 0.173 0.000 0.869 365 T HN 0.592 nan 8.240 nan 0.000 0.466 366 R N 1.007 121.611 120.500 0.174 0.000 2.310 366 R HA 0.357 4.701 4.340 0.008 0.000 0.202 366 R C 1.451 177.879 176.300 0.213 0.000 0.933 366 R CA 0.680 56.857 56.100 0.128 0.000 1.054 366 R CB 0.019 30.331 30.300 0.021 0.000 0.985 366 R HN 0.344 nan 8.270 nan 0.000 0.489 367 G N 0.547 109.500 108.800 0.255 0.000 2.138 367 G HA2 -0.220 3.745 3.960 0.008 0.000 0.193 367 G HA3 -0.220 3.745 3.960 0.008 0.000 0.193 367 G C -0.147 174.967 174.900 0.356 0.000 0.998 367 G CA -0.576 44.683 45.100 0.265 0.000 0.668 367 G HN 0.277 nan 8.290 nan 0.000 0.516 368 F N 1.080 121.070 119.950 0.067 0.000 2.484 368 F HA 0.454 4.986 4.527 0.008 0.000 0.360 368 F C 1.533 177.357 175.800 0.039 0.000 1.101 368 F CA 0.217 58.246 58.000 0.047 0.000 1.251 368 F CB 1.052 40.081 39.000 0.048 0.000 1.132 368 F HN 0.199 nan 8.300 nan 0.000 0.570 369 G N 2.498 111.375 108.800 0.127 0.000 2.990 369 G HA2 0.382 4.347 3.960 0.008 0.000 0.208 369 G HA3 0.382 4.347 3.960 0.008 0.000 0.208 369 G C 0.606 175.540 174.900 0.057 0.000 1.334 369 G CA -0.755 44.391 45.100 0.076 0.000 1.024 369 G HN 0.614 nan 8.290 nan 0.000 0.574 370 L N -0.588 120.653 121.223 0.032 0.000 2.201 370 L HA 0.005 4.350 4.340 0.008 0.000 0.212 370 L C 2.699 179.577 176.870 0.014 0.000 1.105 370 L CA 1.069 55.924 54.840 0.025 0.000 0.775 370 L CB -0.196 41.873 42.059 0.016 0.000 0.913 370 L HN 0.461 nan 8.230 nan 0.000 0.440 371 E N -0.071 120.125 120.200 -0.005 0.000 2.158 371 E HA -0.163 4.192 4.350 0.008 0.000 0.191 371 E C 1.999 178.575 176.600 -0.040 0.000 0.982 371 E CA 0.573 56.960 56.400 -0.023 0.000 0.823 371 E CB 0.040 29.719 29.700 -0.036 0.000 0.766 371 E HN 0.306 nan 8.360 nan 0.000 0.468 372 E N -0.090 120.072 120.200 -0.064 0.000 2.106 372 E HA -0.100 4.255 4.350 0.008 0.000 0.192 372 E C 1.702 178.319 176.600 0.029 0.000 0.984 372 E CA 0.910 57.250 56.400 -0.101 0.000 0.806 372 E CB -0.029 29.515 29.700 -0.261 0.000 0.750 372 E HN 0.188 nan 8.360 nan 0.000 0.458 373 M N 0.705 120.344 119.600 0.065 0.000 2.159 373 M HA -0.130 4.354 4.480 0.008 0.000 0.263 373 M C 1.240 177.572 176.300 0.053 0.000 1.063 373 M CA 1.273 56.619 55.300 0.077 0.000 1.110 373 M CB -0.845 31.794 32.600 0.065 0.000 1.374 373 M HN 0.039 nan 8.290 nan 0.000 0.411 374 D N 0.435 120.854 120.400 0.033 0.000 2.104 374 D HA -0.189 4.456 4.640 0.008 0.000 0.194 374 D C 1.967 178.285 176.300 0.030 0.000 0.994 374 D CA 1.526 55.542 54.000 0.028 0.000 0.830 374 D CB -0.232 40.575 40.800 0.013 0.000 0.959 374 D HN 0.416 nan 8.370 nan 0.000 0.452 375 E N 0.542 120.753 120.200 0.019 0.000 2.051 375 E HA -0.124 4.231 4.350 0.008 0.000 0.192 375 E C 2.169 178.796 176.600 0.045 0.000 0.991 375 E CA 0.844 57.255 56.400 0.019 0.000 0.799 375 E CB -0.388 29.307 29.700 -0.008 0.000 0.748 375 E HN 0.275 nan 8.360 nan 0.000 0.449 376 I N 0.602 121.210 120.570 0.063 0.000 2.151 376 I HA -0.322 3.853 4.170 0.008 0.000 0.243 376 I C 2.413 178.573 176.117 0.071 0.000 1.080 376 I CA 1.289 62.637 61.300 0.081 0.000 1.339 376 I CB -0.445 37.620 38.000 0.109 0.000 1.039 376 I HN 0.246 nan 8.210 nan 0.000 0.409 377 A N 0.476 123.339 122.820 0.073 0.000 1.969 377 A HA -0.100 4.225 4.320 0.008 0.000 0.218 377 A C 2.507 180.166 177.584 0.125 0.000 1.169 377 A CA 1.690 53.786 52.037 0.098 0.000 0.635 377 A CB -0.681 18.375 19.000 0.094 0.000 0.810 377 A HN 0.448 nan 8.150 nan 0.000 0.445 378 A N 0.176 123.048 122.820 0.086 0.000 1.873 378 A HA -0.041 4.283 4.320 0.008 0.000 0.215 378 A C 2.088 179.721 177.584 0.081 0.000 1.186 378 A CA 1.425 53.506 52.037 0.073 0.000 0.616 378 A CB -0.602 18.424 19.000 0.044 0.000 0.823 378 A HN 0.472 nan 8.150 nan 0.000 0.442 379 I N -0.151 120.462 120.570 0.072 0.000 2.163 379 I HA -0.284 3.890 4.170 0.008 0.000 0.243 379 I C 2.274 178.446 176.117 0.092 0.000 1.085 379 I CA 1.477 62.818 61.300 0.069 0.000 1.347 379 I CB -0.378 37.657 38.000 0.058 0.000 1.044 379 I HN 0.292 nan 8.210 nan 0.000 0.408 380 I N 0.702 121.336 120.570 0.107 0.000 2.361 380 I HA -0.219 3.955 4.170 0.008 0.000 0.251 380 I C 2.603 178.901 176.117 0.302 0.000 1.133 380 I CA 1.561 62.936 61.300 0.126 0.000 1.413 380 I CB -0.797 37.219 38.000 0.027 0.000 1.073 380 I HN 0.293 nan 8.210 nan 0.000 0.424 381 G N 0.890 109.890 108.800 0.333 0.000 2.403 381 G HA2 -0.223 3.742 3.960 0.008 0.000 0.216 381 G HA3 -0.223 3.742 3.960 0.008 0.000 0.216 381 G C 1.639 176.604 174.900 0.108 0.000 1.154 381 G CA 0.420 45.671 45.100 0.252 0.000 0.784 381 G HN 0.278 nan 8.290 nan 0.000 0.538 382 L N 0.782 122.059 121.223 0.089 0.000 2.046 382 L HA 0.016 4.361 4.340 0.008 0.000 0.208 382 L C 2.772 179.679 176.870 0.061 0.000 1.077 382 L CA 1.576 56.447 54.840 0.053 0.000 0.747 382 L CB -0.424 41.661 42.059 0.044 0.000 0.896 382 L HN 0.072 nan 8.230 nan 0.000 0.432 383 V N -0.440 119.524 119.914 0.084 0.000 2.302 383 V HA -0.209 3.916 4.120 0.008 0.000 0.243 383 V C 2.451 178.599 176.094 0.090 0.000 1.036 383 V CA 1.752 64.096 62.300 0.073 0.000 1.020 383 V CB -0.520 31.342 31.823 0.065 0.000 0.657 383 V HN 0.400 nan 8.190 nan 0.000 0.453 384 L N -0.483 120.830 121.223 0.150 0.000 2.362 384 L HA -0.107 4.238 4.340 0.008 0.000 0.219 384 L C 2.371 179.325 176.870 0.139 0.000 1.134 384 L CA 1.335 56.282 54.840 0.178 0.000 0.807 384 L CB -0.452 41.795 42.059 0.313 0.000 0.927 384 L HN 0.335 nan 8.230 nan 0.000 0.447 385 K N -0.139 120.314 120.400 0.088 0.000 2.276 385 K HA 0.058 4.382 4.320 0.008 0.000 0.198 385 K C 0.124 176.734 176.600 0.017 0.000 1.052 385 K CA 0.314 56.613 56.287 0.019 0.000 0.984 385 K CB 0.267 32.739 32.500 -0.047 0.000 0.836 385 K HN 0.217 nan 8.250 nan 0.000 0.490 386 N N 1.046 119.762 118.700 0.027 0.000 3.114 386 N HA 0.062 4.807 4.740 0.008 0.000 0.289 386 N C 0.648 176.174 175.510 0.027 0.000 1.519 386 N CA -0.095 52.967 53.050 0.021 0.000 1.026 386 N CB 1.086 39.583 38.487 0.016 0.000 1.306 386 N HN -0.184 nan 8.380 nan 0.000 0.495 387 V N -0.228 119.703 119.914 0.029 0.000 2.233 387 V HA -0.161 3.964 4.120 0.008 0.000 0.247 387 V C 2.274 178.381 176.094 0.023 0.000 1.050 387 V CA 2.339 64.657 62.300 0.030 0.000 1.010 387 V CB -0.917 30.924 31.823 0.030 0.000 0.637 387 V HN 0.581 nan 8.190 nan 0.000 0.444 388 G N -0.915 107.896 108.800 0.018 0.000 2.572 388 G HA2 -0.121 3.844 3.960 0.008 0.000 0.216 388 G HA3 -0.121 3.844 3.960 0.008 0.000 0.216 388 G C 0.987 175.895 174.900 0.013 0.000 1.133 388 G CA 0.682 45.791 45.100 0.014 0.000 0.791 388 G HN 0.468 nan 8.290 nan 0.000 0.538 389 S N 0.771 116.479 115.700 0.014 0.000 2.506 389 S HA 0.095 4.569 4.470 0.008 0.000 0.291 389 S C 1.423 176.031 174.600 0.013 0.000 1.230 389 S CA -0.302 57.905 58.200 0.012 0.000 1.107 389 S CB 0.380 63.587 63.200 0.012 0.000 0.942 389 S HN 0.318 nan 8.310 nan 0.000 0.502 390 E N 3.807 124.014 120.200 0.011 0.000 2.208 390 E HA -0.164 4.191 4.350 0.008 0.000 0.193 390 E C 2.059 178.666 176.600 0.012 0.000 0.988 390 E CA 1.067 57.474 56.400 0.012 0.000 0.828 390 E CB -0.019 29.687 29.700 0.010 0.000 0.763 390 E HN 1.013 nan 8.360 nan 0.000 0.478 391 Q N -0.199 119.607 119.800 0.011 0.000 2.245 391 Q HA 0.105 4.450 4.340 0.008 0.000 0.201 391 Q C 1.932 177.940 176.000 0.013 0.000 0.955 391 Q CA 1.166 56.976 55.803 0.011 0.000 0.870 391 Q CB -0.085 28.658 28.738 0.008 0.000 0.945 391 Q HN 0.086 nan 8.270 nan 0.000 0.461 392 A N 1.341 124.170 122.820 0.014 0.000 1.970 392 A HA 0.051 4.376 4.320 0.008 0.000 0.216 392 A C 2.078 179.675 177.584 0.022 0.000 1.170 392 A CA 0.601 52.649 52.037 0.018 0.000 0.645 392 A CB -0.392 18.619 19.000 0.019 0.000 0.816 392 A HN 0.373 nan 8.150 nan 0.000 0.447 393 L N -0.966 120.269 121.223 0.020 0.000 2.156 393 L HA -0.102 4.242 4.340 0.008 0.000 0.208 393 L C 2.545 179.427 176.870 0.020 0.000 1.095 393 L CA 1.445 56.298 54.840 0.022 0.000 0.770 393 L CB -0.338 41.733 42.059 0.020 0.000 0.914 393 L HN 0.378 nan 8.230 nan 0.000 0.439 394 E N 0.670 120.881 120.200 0.017 0.000 2.107 394 E HA -0.227 4.128 4.350 0.008 0.000 0.191 394 E C 2.032 178.642 176.600 0.017 0.000 0.982 394 E CA 1.135 57.545 56.400 0.016 0.000 0.809 394 E CB 0.052 29.760 29.700 0.013 0.000 0.756 394 E HN 0.340 nan 8.360 nan 0.000 0.459 395 E N -0.431 119.779 120.200 0.017 0.000 2.077 395 E HA -0.194 4.160 4.350 0.008 0.000 0.193 395 E C 1.884 178.496 176.600 0.021 0.000 0.989 395 E CA 0.958 57.368 56.400 0.017 0.000 0.800 395 E CB -0.155 29.554 29.700 0.016 0.000 0.746 395 E HN 0.312 nan 8.360 nan 0.000 0.452 396 A N 1.527 124.362 122.820 0.025 0.000 1.883 396 A HA -0.206 4.119 4.320 0.008 0.000 0.217 396 A C 2.158 179.760 177.584 0.029 0.000 1.186 396 A CA 1.554 53.608 52.037 0.030 0.000 0.624 396 A CB -0.534 18.486 19.000 0.034 0.000 0.822 396 A HN 0.187 nan 8.150 nan 0.000 0.444 397 R N -0.669 119.846 120.500 0.026 0.000 2.105 397 R HA -0.186 4.158 4.340 0.008 0.000 0.239 397 R C 2.432 178.747 176.300 0.025 0.000 1.135 397 R CA 1.817 57.933 56.100 0.026 0.000 0.967 397 R CB -0.316 29.997 30.300 0.022 0.000 0.861 397 R HN 0.709 nan 8.270 nan 0.000 0.442 398 Q N -0.312 119.500 119.800 0.022 0.000 2.137 398 Q HA -0.066 4.278 4.340 0.008 0.000 0.198 398 Q C 2.031 178.042 176.000 0.019 0.000 0.960 398 Q CA 1.009 56.823 55.803 0.019 0.000 0.847 398 Q CB 0.104 28.851 28.738 0.015 0.000 0.915 398 Q HN 0.291 nan 8.270 nan 0.000 0.448 399 R N -0.277 120.235 120.500 0.020 0.000 2.153 399 R HA -0.024 4.320 4.340 0.008 0.000 0.218 399 R C 2.194 178.510 176.300 0.026 0.000 1.072 399 R CA 0.635 56.746 56.100 0.018 0.000 0.990 399 R CB 0.036 30.348 30.300 0.020 0.000 0.889 399 R HN 0.050 nan 8.270 nan 0.000 0.452 400 V N 0.775 120.711 119.914 0.037 0.000 2.358 400 V HA -0.173 3.952 4.120 0.008 0.000 0.246 400 V C 2.289 178.412 176.094 0.049 0.000 1.047 400 V CA 1.972 64.304 62.300 0.052 0.000 1.035 400 V CB -0.421 31.433 31.823 0.051 0.000 0.658 400 V HN 0.372 nan 8.190 nan 0.000 0.452 401 A N -0.230 122.612 122.820 0.037 0.000 2.014 401 A HA 0.072 4.396 4.320 0.008 0.000 0.218 401 A C 2.352 179.953 177.584 0.029 0.000 1.163 401 A CA 1.541 53.600 52.037 0.037 0.000 0.652 401 A CB -0.491 18.529 19.000 0.034 0.000 0.808 401 A HN 0.526 nan 8.150 nan 0.000 0.449 402 A N -0.217 122.613 122.820 0.017 0.000 1.930 402 A HA 0.052 4.376 4.320 0.008 0.000 0.217 402 A C 2.112 179.683 177.584 -0.021 0.000 1.175 402 A CA 1.288 53.325 52.037 -0.000 0.000 0.627 402 A CB -0.436 18.559 19.000 -0.007 0.000 0.815 402 A HN 0.458 nan 8.150 nan 0.000 0.443 403 L N -0.359 120.852 121.223 -0.019 0.000 2.044 403 L HA -0.105 4.240 4.340 0.008 0.000 0.205 403 L C 2.764 179.642 176.870 0.013 0.000 1.075 403 L CA 1.753 56.550 54.840 -0.071 0.000 0.747 403 L CB -0.653 41.392 42.059 -0.023 0.000 0.903 403 L HN 0.577 nan 8.230 nan 0.000 0.435 404 T N -3.805 110.797 114.554 0.079 0.000 3.113 404 T HA -0.021 4.333 4.350 0.008 0.000 0.256 404 T C 0.626 175.313 174.700 -0.023 0.000 1.131 404 T CA 0.090 62.205 62.100 0.025 0.000 1.074 404 T CB -0.273 68.566 68.868 -0.047 0.000 0.944 404 T HN 0.528 nan 8.240 nan 0.000 0.516 405 D N 0.000 120.429 120.400 0.048 0.000 6.856 405 D HA 0.000 4.645 4.640 0.008 0.000 0.175 405 D CA 0.000 54.058 54.000 0.097 0.000 0.868 405 D CB 0.000 40.874 40.800 0.123 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683