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 2a2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPFKQQKVE DFYDIGEELG SGQFAIVKKC REKSTGLEYA AKFIKKRQSR DATA SEQUENCE ASRRGVSREE IEREVSILRQ VLHHNVITLH DVYENRTDVV LILELVSGGE DATA SEQUENCE LFDFLAQKES LSEEEATSFI KQILDGVNYL HTKKIAHFDL KPENIMLLDK DATA SEQUENCE NIPIPHIKLI DFGLAHEIED GVEFKNIFGT PEFVAPEIVN YEPLGLEADM DATA SEQUENCE WSIGVITYIL LSGASPFLGD TKQETLANIT SVSYDFDEEF FSHTSELAKD DATA SEQUENCE FIRKLLVKET RKRLTIQEAL RHPWITPVDN QQAMVRRESV VNLENFRKQY DATA SEQUENCE VRRR 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 E N 3.414 123.588 120.200 -0.043 0.000 3.131 2 E HA -0.028 4.138 4.350 -0.305 0.000 0.258 2 E C -2.171 174.403 176.600 -0.043 0.000 0.901 2 E CA 0.318 56.693 56.400 -0.043 0.000 0.964 2 E CB 0.460 30.139 29.700 -0.035 0.000 0.903 2 E HN 0.141 nan 8.360 nan 0.000 0.537 3 P HA 0.002 nan 4.420 nan 0.000 0.269 3 P C -0.501 176.807 177.300 0.014 0.000 1.209 3 P CA 0.234 63.265 63.100 -0.115 0.000 0.776 3 P CB 0.309 31.942 31.700 -0.112 0.000 0.876 4 F N 0.958 120.827 119.950 -0.135 0.000 2.563 4 F HA 0.065 4.409 4.527 -0.304 0.000 0.363 4 F C 1.568 177.231 175.800 -0.228 0.000 1.123 4 F CA -0.584 57.313 58.000 -0.172 0.000 1.307 4 F CB 0.379 39.310 39.000 -0.114 0.000 1.115 4 F HN 0.061 nan 8.300 nan 0.000 0.592 5 K N 2.593 122.865 120.400 -0.214 0.000 2.322 5 K HA 0.046 4.182 4.320 -0.305 0.000 0.283 5 K C 0.330 176.821 176.600 -0.181 0.000 1.042 5 K CA -0.105 55.944 56.287 -0.398 0.000 0.958 5 K CB 0.986 32.860 32.500 -1.044 0.000 0.984 5 K HN 0.691 nan 8.250 nan 0.000 0.473 6 Q N 1.583 121.334 119.800 -0.082 0.000 2.392 6 Q HA -0.035 4.122 4.340 -0.305 0.000 0.203 6 Q C -0.256 175.798 176.000 0.092 0.000 0.917 6 Q CA 0.251 56.069 55.803 0.026 0.000 0.939 6 Q CB 0.484 29.231 28.738 0.015 0.000 1.063 6 Q HN 0.458 nan 8.270 nan 0.000 0.516 7 Q N 1.164 121.023 119.800 0.098 0.000 2.417 7 Q HA 0.129 4.286 4.340 -0.305 0.000 0.241 7 Q C -0.545 175.674 176.000 0.366 0.000 1.008 7 Q CA 0.222 56.167 55.803 0.235 0.000 0.901 7 Q CB 0.564 29.425 28.738 0.205 0.000 1.259 7 Q HN -0.073 nan 8.270 nan 0.000 0.489 8 K N 0.861 121.474 120.400 0.354 0.000 2.416 8 K HA 0.014 4.151 4.320 -0.305 0.000 0.283 8 K C 0.631 177.418 176.600 0.312 0.000 1.037 8 K CA -0.220 56.236 56.287 0.282 0.000 0.995 8 K CB 0.594 33.214 32.500 0.199 0.000 0.938 8 K HN 0.373 nan 8.250 nan 0.000 0.475 9 V N 3.455 123.457 119.914 0.146 0.000 2.287 9 V HA -0.299 3.638 4.120 -0.305 0.000 0.248 9 V C 2.341 178.525 176.094 0.150 0.000 1.053 9 V CA 2.269 64.528 62.300 -0.069 0.000 1.027 9 V CB -0.664 31.041 31.823 -0.196 0.000 0.646 9 V HN 0.901 nan 8.190 nan 0.000 0.447 10 E N -0.223 120.069 120.200 0.153 0.000 2.333 10 E HA -0.273 3.893 4.350 -0.305 0.000 0.198 10 E C 1.355 178.011 176.600 0.094 0.000 1.007 10 E CA 1.542 58.024 56.400 0.136 0.000 0.845 10 E CB -0.354 29.404 29.700 0.097 0.000 0.766 10 E HN 0.546 nan 8.360 nan 0.000 0.507 11 D N -0.144 120.317 120.400 0.101 0.000 2.224 11 D HA -0.047 4.410 4.640 -0.305 0.000 0.205 11 D C 0.816 176.875 176.300 -0.400 0.000 0.965 11 D CA 0.835 54.759 54.000 -0.126 0.000 0.852 11 D CB -0.028 40.693 40.800 -0.132 0.000 0.947 11 D HN 0.318 nan 8.370 nan 0.000 0.494 12 F N -1.697 118.297 119.950 0.073 0.000 2.728 12 F HA 0.235 4.579 4.527 -0.306 0.000 0.314 12 F C -0.143 175.523 175.800 -0.223 0.000 1.094 12 F CA -0.272 57.715 58.000 -0.020 0.000 1.217 12 F CB 0.571 39.615 39.000 0.072 0.000 1.056 12 F HN -0.225 nan 8.300 nan 0.000 0.577 13 Y N 0.299 120.660 120.300 0.101 0.000 2.442 13 Y HA 0.329 4.697 4.550 -0.304 0.000 0.344 13 Y C -0.331 175.599 175.900 0.051 0.000 0.976 13 Y CA -1.747 56.395 58.100 0.069 0.000 1.040 13 Y CB 1.024 39.501 38.460 0.028 0.000 1.228 13 Y HN -0.209 nan 8.280 nan 0.000 0.451 14 D N 3.479 123.988 120.400 0.181 0.000 2.382 14 D HA 0.230 4.687 4.640 -0.305 0.000 0.245 14 D C -0.402 176.002 176.300 0.174 0.000 1.120 14 D CA 0.354 54.435 54.000 0.135 0.000 0.890 14 D CB 1.237 42.091 40.800 0.089 0.000 1.201 14 D HN 0.228 nan 8.370 nan 0.000 0.433 15 I N 1.630 122.278 120.570 0.130 0.000 2.406 15 I HA 0.365 4.352 4.170 -0.305 0.000 0.290 15 I C 1.019 177.185 176.117 0.082 0.000 0.999 15 I CA -0.455 60.921 61.300 0.125 0.000 1.124 15 I CB 1.112 39.181 38.000 0.116 0.000 1.289 15 I HN 0.375 nan 8.210 nan 0.000 0.441 16 G N 5.887 114.736 108.800 0.081 0.000 3.310 16 G HA2 0.327 4.104 3.960 -0.305 0.000 0.176 16 G HA3 0.327 4.104 3.960 -0.305 0.000 0.176 16 G C -0.174 174.754 174.900 0.046 0.000 1.307 16 G CA -0.274 44.860 45.100 0.056 0.000 0.935 16 G HN 0.632 nan 8.290 nan 0.000 0.628 17 E N 0.475 120.701 120.200 0.043 0.000 2.390 17 E HA 0.197 4.364 4.350 -0.305 0.000 0.261 17 E C -0.460 176.164 176.600 0.040 0.000 1.076 17 E CA -0.296 56.124 56.400 0.034 0.000 0.905 17 E CB 1.343 31.062 29.700 0.031 0.000 0.984 17 E HN 0.353 nan 8.360 nan 0.000 0.427 18 E N 1.557 121.774 120.200 0.029 0.000 2.384 18 E HA -0.025 4.142 4.350 -0.305 0.000 0.266 18 E C 0.059 176.684 176.600 0.042 0.000 1.012 18 E CA -0.374 56.046 56.400 0.033 0.000 0.901 18 E CB 0.649 30.358 29.700 0.016 0.000 0.967 18 E HN 0.489 nan 8.360 nan 0.000 0.435 19 L N 3.091 124.346 121.223 0.054 0.000 2.470 19 L HA 0.385 4.542 4.340 -0.305 0.000 0.219 19 L C 0.821 177.721 176.870 0.050 0.000 1.071 19 L CA 1.174 56.046 54.840 0.054 0.000 0.850 19 L CB 0.179 42.276 42.059 0.064 0.000 1.040 19 L HN 0.735 nan 8.230 nan 0.000 0.475 20 G N -1.560 107.270 108.800 0.051 0.000 2.333 20 G HA2 0.450 4.227 3.960 -0.305 0.000 0.288 20 G HA3 0.450 4.227 3.960 -0.305 0.000 0.288 20 G C -1.421 173.507 174.900 0.047 0.000 1.286 20 G CA 0.178 45.304 45.100 0.044 0.000 0.865 20 G HN 0.285 nan 8.290 nan 0.000 0.506 21 S N -2.173 113.552 115.700 0.041 0.000 2.643 21 S HA 0.886 5.172 4.470 -0.305 0.000 0.266 21 S C 0.082 174.701 174.600 0.030 0.000 1.130 21 S CA 0.570 58.794 58.200 0.040 0.000 0.817 21 S CB 1.172 64.384 63.200 0.021 0.000 1.107 21 S HN 2.378 nan 8.310 nan 0.000 0.471 22 G N -0.189 108.627 108.800 0.027 0.000 3.302 22 G HA2 0.496 4.272 3.960 -0.305 0.000 0.170 22 G HA3 0.496 4.272 3.960 -0.305 0.000 0.170 22 G C 0.031 174.893 174.900 -0.064 0.000 1.119 22 G CA -0.201 44.903 45.100 0.006 0.000 0.826 22 G HN 0.691 nan 8.290 nan 0.000 0.646 23 Q N -0.808 118.914 119.800 -0.130 0.000 2.033 23 Q HA 0.149 4.305 4.340 -0.305 0.000 0.196 23 Q C 1.084 176.745 176.000 -0.566 0.000 0.970 23 Q CA 1.355 56.893 55.803 -0.440 0.000 0.828 23 Q CB 0.068 28.408 28.738 -0.663 0.000 0.895 23 Q HN 0.426 nan 8.270 nan 0.000 0.440 24 F N -0.532 119.441 119.950 0.038 0.000 2.791 24 F HA 0.561 4.903 4.527 -0.309 0.000 0.308 24 F C -0.084 175.747 175.800 0.052 0.000 1.138 24 F CA -0.638 57.386 58.000 0.041 0.000 1.294 24 F CB 1.039 40.062 39.000 0.039 0.000 0.975 24 F HN -0.108 nan 8.300 nan 0.000 0.512 25 A N 1.098 124.014 122.820 0.161 0.000 2.547 25 A HA 0.774 4.910 4.320 -0.305 0.000 0.297 25 A C -1.678 175.973 177.584 0.112 0.000 1.056 25 A CA -0.571 51.556 52.037 0.150 0.000 0.688 25 A CB 1.593 20.678 19.000 0.142 0.000 1.282 25 A HN 0.259 nan 8.150 nan 0.000 0.400 26 I N 1.822 122.480 120.570 0.148 0.000 2.647 26 I HA 0.739 4.725 4.170 -0.305 0.000 0.295 26 I C -1.537 174.706 176.117 0.210 0.000 1.078 26 I CA -0.893 60.481 61.300 0.124 0.000 1.048 26 I CB 2.047 40.078 38.000 0.052 0.000 1.239 26 I HN 0.422 nan 8.210 nan 0.000 0.421 27 V N 6.884 126.890 119.914 0.153 0.000 2.495 27 V HA 0.552 4.489 4.120 -0.305 0.000 0.298 27 V C -0.488 175.697 176.094 0.152 0.000 1.031 27 V CA -0.660 61.738 62.300 0.164 0.000 0.871 27 V CB 1.697 33.583 31.823 0.105 0.000 0.988 27 V HN 0.662 nan 8.190 nan 0.000 0.432 28 K N 3.120 123.639 120.400 0.197 0.000 2.422 28 K HA 0.541 4.678 4.320 -0.305 0.000 0.251 28 K C -0.896 175.786 176.600 0.137 0.000 0.933 28 K CA -1.012 55.371 56.287 0.159 0.000 0.798 28 K CB 2.818 35.435 32.500 0.195 0.000 1.238 28 K HN 0.513 nan 8.250 nan 0.000 0.428 29 K N 1.319 121.781 120.400 0.104 0.000 2.436 29 K HA 0.125 4.262 4.320 -0.305 0.000 0.275 29 K C 0.121 176.797 176.600 0.127 0.000 0.999 29 K CA -0.088 56.259 56.287 0.099 0.000 0.980 29 K CB 0.159 32.703 32.500 0.074 0.000 0.919 29 K HN 0.772 nan 8.250 nan 0.000 0.484 30 C N 0.464 119.857 119.300 0.154 0.000 3.291 30 C HA 0.730 5.007 4.460 -0.305 0.000 0.316 30 C C -1.073 174.090 174.990 0.289 0.000 1.391 30 C CA -1.237 57.915 59.018 0.224 0.000 1.394 30 C CB 1.797 29.668 27.740 0.218 0.000 1.744 30 C HN 1.017 nan 8.230 nan 0.000 0.461 31 R N 0.805 121.508 120.500 0.339 0.000 2.538 31 R HA 0.456 4.613 4.340 -0.305 0.000 0.292 31 R C -0.994 175.417 176.300 0.186 0.000 1.008 31 R CA -0.079 56.169 56.100 0.246 0.000 0.896 31 R CB 1.610 31.974 30.300 0.108 0.000 1.187 31 R HN 0.973 nan 8.270 nan 0.000 0.440 32 E N 3.217 123.470 120.200 0.089 0.000 2.265 32 E HA 0.015 4.182 4.350 -0.305 0.000 0.272 32 E C 0.262 176.772 176.600 -0.150 0.000 1.067 32 E CA 0.082 56.264 56.400 -0.364 0.000 0.900 32 E CB 0.920 30.517 29.700 -0.172 0.000 1.017 32 E HN 0.484 nan 8.360 nan 0.000 0.431 33 K N 1.651 121.945 120.400 -0.177 0.000 2.103 33 K HA -0.178 3.959 4.320 -0.305 0.000 0.207 33 K C 2.017 178.596 176.600 -0.036 0.000 1.048 33 K CA 1.711 57.954 56.287 -0.073 0.000 0.930 33 K CB -0.039 32.412 32.500 -0.082 0.000 0.716 33 K HN 0.517 nan 8.250 nan 0.000 0.444 34 S N 0.105 115.793 115.700 -0.019 0.000 2.428 34 S HA -0.108 4.179 4.470 -0.305 0.000 0.230 34 S C 2.002 176.617 174.600 0.024 0.000 1.014 34 S CA 1.477 59.689 58.200 0.020 0.000 0.957 34 S CB -0.344 62.893 63.200 0.061 0.000 0.784 34 S HN 0.431 nan 8.310 nan 0.000 0.499 35 T N -4.014 110.556 114.554 0.027 0.000 2.969 35 T HA 0.529 4.696 4.350 -0.305 0.000 0.250 35 T C 1.693 176.404 174.700 0.019 0.000 1.021 35 T CA 0.730 62.853 62.100 0.037 0.000 1.003 35 T CB -0.117 68.796 68.868 0.075 0.000 1.040 35 T HN 1.151 nan 8.240 nan 0.000 0.492 36 G N 1.743 110.550 108.800 0.011 0.000 2.184 36 G HA2 -0.219 3.557 3.960 -0.305 0.000 0.264 36 G HA3 -0.219 3.557 3.960 -0.305 0.000 0.264 36 G C -0.034 174.858 174.900 -0.014 0.000 0.975 36 G CA 0.379 45.479 45.100 0.001 0.000 0.642 36 G HN 0.667 nan 8.290 nan 0.000 0.536 37 L N 0.555 121.771 121.223 -0.012 0.000 2.371 37 L HA 0.513 4.670 4.340 -0.305 0.000 0.272 37 L C 0.779 177.521 176.870 -0.213 0.000 1.124 37 L CA -0.539 54.222 54.840 -0.132 0.000 0.816 37 L CB 0.786 42.744 42.059 -0.169 0.000 1.129 37 L HN 0.166 nan 8.230 nan 0.000 0.448 38 E N 1.417 121.401 120.200 -0.362 0.000 2.283 38 E HA 0.508 4.674 4.350 -0.305 0.000 0.271 38 E C -1.527 174.699 176.600 -0.622 0.000 1.031 38 E CA -0.402 55.839 56.400 -0.264 0.000 0.868 38 E CB 1.538 31.157 29.700 -0.135 0.000 1.094 38 E HN 0.310 nan 8.360 nan 0.000 0.401 39 Y N -0.761 119.571 120.300 0.054 0.000 2.744 39 Y HA 0.529 4.894 4.550 -0.308 0.000 0.330 39 Y C -0.664 175.254 175.900 0.031 0.000 1.263 39 Y CA -1.108 57.013 58.100 0.035 0.000 1.065 39 Y CB 1.444 39.938 38.460 0.058 0.000 1.306 39 Y HN 0.527 nan 8.280 nan 0.000 0.459 40 A N 0.663 123.604 122.820 0.203 0.000 2.303 40 A HA 0.823 4.960 4.320 -0.305 0.000 0.320 40 A C -0.992 176.607 177.584 0.025 0.000 1.192 40 A CA -0.425 51.675 52.037 0.105 0.000 0.821 40 A CB 0.283 19.336 19.000 0.088 0.000 1.188 40 A HN 0.865 nan 8.150 nan 0.000 0.492 41 A N 2.745 125.550 122.820 -0.024 0.000 2.260 41 A HA 0.547 4.684 4.320 -0.305 0.000 0.312 41 A C 0.120 177.608 177.584 -0.159 0.000 1.321 41 A CA -0.476 51.429 52.037 -0.219 0.000 0.928 41 A CB 0.050 18.864 19.000 -0.310 0.000 1.158 41 A HN 0.759 nan 8.150 nan 0.000 0.542 42 K N 3.562 123.835 120.400 -0.212 0.000 2.268 42 K HA 0.443 4.580 4.320 -0.305 0.000 0.276 42 K C -1.598 174.892 176.600 -0.184 0.000 1.080 42 K CA -0.275 55.962 56.287 -0.083 0.000 0.910 42 K CB 0.160 32.639 32.500 -0.034 0.000 1.163 42 K HN 0.489 nan 8.250 nan 0.000 0.465 43 F N 5.863 125.803 119.950 -0.017 0.000 2.390 43 F HA 0.333 4.676 4.527 -0.307 0.000 0.361 43 F C 0.245 176.056 175.800 0.018 0.000 1.124 43 F CA -0.603 57.391 58.000 -0.010 0.000 1.149 43 F CB 0.604 39.601 39.000 -0.006 0.000 1.160 43 F HN 0.253 nan 8.300 nan 0.000 0.501 44 I N 3.653 124.299 120.570 0.127 0.000 2.339 44 I HA 0.257 4.244 4.170 -0.305 0.000 0.290 44 I C -0.092 176.099 176.117 0.124 0.000 0.994 44 I CA -1.115 60.257 61.300 0.119 0.000 1.191 44 I CB 1.484 39.518 38.000 0.057 0.000 1.343 44 I HN 0.373 nan 8.210 nan 0.000 0.458 45 K N 6.479 126.972 120.400 0.154 0.000 2.339 45 K HA 0.193 4.329 4.320 -0.305 0.000 0.286 45 K C -0.330 176.319 176.600 0.081 0.000 1.050 45 K CA -0.136 56.231 56.287 0.133 0.000 0.956 45 K CB 0.536 33.137 32.500 0.169 0.000 0.990 45 K HN 0.368 nan 8.250 nan 0.000 0.475 46 K N 3.737 124.174 120.400 0.062 0.000 2.270 46 K HA 0.152 4.289 4.320 -0.305 0.000 0.276 46 K C 0.012 176.619 176.600 0.012 0.000 1.023 46 K CA -0.291 56.015 56.287 0.031 0.000 0.955 46 K CB 0.841 33.368 32.500 0.046 0.000 0.975 46 K HN 0.491 nan 8.250 nan 0.000 0.471 47 R N 1.845 122.331 120.500 -0.023 0.000 2.582 47 R HA 0.002 4.159 4.340 -0.305 0.000 0.271 47 R C 1.463 177.761 176.300 -0.003 0.000 1.078 47 R CA -0.349 55.735 56.100 -0.026 0.000 1.127 47 R CB 0.609 30.876 30.300 -0.055 0.000 1.038 47 R HN 0.605 nan 8.270 nan 0.000 0.500 48 Q N 0.550 120.352 119.800 0.004 0.000 2.016 48 Q HA -0.098 4.059 4.340 -0.305 0.000 0.200 48 Q C 0.703 176.704 176.000 0.003 0.000 0.978 48 Q CA 1.829 57.637 55.803 0.008 0.000 0.833 48 Q CB 0.167 28.912 28.738 0.013 0.000 0.895 48 Q HN 0.570 nan 8.270 nan 0.000 0.427 49 S N -1.547 114.151 115.700 -0.003 0.000 4.640 49 S HA 0.172 4.458 4.470 -0.305 0.000 0.157 49 S C 1.348 175.942 174.600 -0.010 0.000 0.963 49 S CA 0.188 58.385 58.200 -0.004 0.000 1.235 49 S CB 0.719 63.918 63.200 -0.000 0.000 1.848 49 S HN 0.362 nan 8.310 nan 0.000 0.751 50 R N 0.432 120.927 120.500 -0.010 0.000 2.658 50 R HA 0.436 4.592 4.340 -0.305 0.000 0.223 50 R C 0.666 176.959 176.300 -0.012 0.000 0.985 50 R CA 0.704 56.796 56.100 -0.014 0.000 1.290 50 R CB -0.018 30.276 30.300 -0.009 0.000 1.723 50 R HN 0.278 nan 8.270 nan 0.000 0.527 51 A N 1.707 124.524 122.820 -0.005 0.000 2.415 51 A HA 0.393 4.530 4.320 -0.305 0.000 0.248 51 A C -0.064 177.524 177.584 0.006 0.000 1.299 51 A CA -0.308 51.729 52.037 0.001 0.000 0.899 51 A CB 0.151 19.152 19.000 0.003 0.000 0.997 51 A HN 0.264 nan 8.150 nan 0.000 0.506 52 S N 0.659 116.360 115.700 0.002 0.000 2.533 52 S HA 0.136 4.423 4.470 -0.305 0.000 0.282 52 S C 1.602 176.218 174.600 0.027 0.000 1.304 52 S CA -0.072 58.136 58.200 0.013 0.000 1.063 52 S CB 0.866 64.069 63.200 0.005 0.000 0.881 52 S HN 0.748 nan 8.310 nan 0.000 0.493 53 R N 3.294 123.828 120.500 0.057 0.000 2.075 53 R HA 0.051 4.208 4.340 -0.305 0.000 0.232 53 R C 0.220 176.633 176.300 0.189 0.000 1.126 53 R CA 0.730 56.890 56.100 0.100 0.000 0.963 53 R CB 0.039 30.392 30.300 0.089 0.000 0.858 53 R HN 0.395 nan 8.270 nan 0.000 0.435 54 R N 1.180 121.783 120.500 0.172 0.000 2.407 54 R HA 0.441 4.597 4.340 -0.305 0.000 0.303 54 R C -0.444 175.921 176.300 0.108 0.000 0.981 54 R CA 0.346 56.619 56.100 0.288 0.000 0.905 54 R CB 1.881 32.309 30.300 0.214 0.000 1.099 54 R HN 0.536 nan 8.270 nan 0.000 0.459 55 G N 0.621 109.422 108.800 0.001 0.000 2.515 55 G HA2 -0.139 3.638 3.960 -0.305 0.000 0.686 55 G HA3 -0.139 3.638 3.960 -0.305 0.000 0.686 55 G C -1.380 173.189 174.900 -0.551 0.000 1.274 55 G CA -1.074 43.928 45.100 -0.164 0.000 0.874 55 G HN 0.395 nan 8.290 nan 0.000 0.631 56 V N 1.030 120.746 119.914 -0.331 0.000 2.547 56 V HA 0.716 4.653 4.120 -0.305 0.000 0.299 56 V C 1.265 177.271 176.094 -0.147 0.000 1.040 56 V CA 0.102 62.221 62.300 -0.302 0.000 0.913 56 V CB 1.615 33.346 31.823 -0.154 0.000 0.992 56 V HN 1.764 nan 8.190 nan 0.000 0.449 57 S N 4.191 119.818 115.700 -0.123 0.000 2.573 57 S HA 0.114 4.401 4.470 -0.305 0.000 0.277 57 S C 1.144 175.732 174.600 -0.020 0.000 1.346 57 S CA 0.097 58.263 58.200 -0.058 0.000 1.034 57 S CB 0.617 63.792 63.200 -0.042 0.000 0.879 57 S HN 0.747 nan 8.310 nan 0.000 0.528 58 R N 1.241 121.739 120.500 -0.003 0.000 2.091 58 R HA -0.185 3.972 4.340 -0.305 0.000 0.238 58 R C 2.300 178.613 176.300 0.022 0.000 1.136 58 R CA 2.057 58.169 56.100 0.020 0.000 0.959 58 R CB -0.604 29.703 30.300 0.011 0.000 0.856 58 R HN 0.952 nan 8.270 nan 0.000 0.437 59 E N 0.265 120.470 120.200 0.008 0.000 2.070 59 E HA -0.268 3.899 4.350 -0.305 0.000 0.197 59 E C 1.639 178.247 176.600 0.014 0.000 1.004 59 E CA 1.989 58.395 56.400 0.009 0.000 0.805 59 E CB -0.006 29.701 29.700 0.013 0.000 0.744 59 E HN 0.538 nan 8.360 nan 0.000 0.451 60 E N 0.167 120.374 120.200 0.011 0.000 2.072 60 E HA -0.157 4.010 4.350 -0.305 0.000 0.191 60 E C 2.256 178.867 176.600 0.018 0.000 0.985 60 E CA 1.211 57.619 56.400 0.012 0.000 0.801 60 E CB -0.090 29.608 29.700 -0.002 0.000 0.750 60 E HN 0.400 nan 8.360 nan 0.000 0.452 61 I N 1.373 121.959 120.570 0.027 0.000 2.179 61 I HA -0.282 3.704 4.170 -0.305 0.000 0.242 61 I C 2.246 178.409 176.117 0.076 0.000 1.088 61 I CA 1.353 62.680 61.300 0.044 0.000 1.357 61 I CB -0.327 37.711 38.000 0.063 0.000 1.051 61 I HN 0.097 nan 8.210 nan 0.000 0.409 62 E N 0.417 120.677 120.200 0.101 0.000 2.153 62 E HA -0.260 3.907 4.350 -0.305 0.000 0.194 62 E C 2.262 178.890 176.600 0.046 0.000 0.988 62 E CA 0.902 57.371 56.400 0.116 0.000 0.811 62 E CB -0.162 29.576 29.700 0.063 0.000 0.746 62 E HN 0.388 nan 8.360 nan 0.000 0.466 63 R N 1.424 121.930 120.500 0.009 0.000 2.075 63 R HA -0.184 3.973 4.340 -0.305 0.000 0.232 63 R C 2.208 178.498 176.300 -0.016 0.000 1.126 63 R CA 1.702 57.783 56.100 -0.031 0.000 0.963 63 R CB -0.059 30.209 30.300 -0.053 0.000 0.858 63 R HN 0.119 nan 8.270 nan 0.000 0.435 64 E N -0.087 120.119 120.200 0.009 0.000 2.051 64 E HA -0.167 4.000 4.350 -0.305 0.000 0.192 64 E C 1.851 178.447 176.600 -0.008 0.000 0.991 64 E CA 1.705 58.119 56.400 0.023 0.000 0.799 64 E CB 0.068 29.788 29.700 0.033 0.000 0.748 64 E HN 0.244 nan 8.360 nan 0.000 0.449 65 V N 1.266 121.176 119.914 -0.006 0.000 2.343 65 V HA -0.283 3.654 4.120 -0.305 0.000 0.247 65 V C 2.603 178.688 176.094 -0.015 0.000 1.051 65 V CA 2.001 64.290 62.300 -0.018 0.000 1.036 65 V CB -0.681 31.158 31.823 0.028 0.000 0.654 65 V HN 0.466 nan 8.190 nan 0.000 0.451 66 S N -0.199 115.499 115.700 -0.003 0.000 2.402 66 S HA -0.089 4.198 4.470 -0.305 0.000 0.229 66 S C 1.934 176.503 174.600 -0.051 0.000 1.021 66 S CA 1.422 59.608 58.200 -0.023 0.000 0.974 66 S CB -0.544 62.637 63.200 -0.031 0.000 0.800 66 S HN 0.541 nan 8.310 nan 0.000 0.484 67 I N 1.226 121.761 120.570 -0.059 0.000 2.233 67 I HA -0.073 3.914 4.170 -0.305 0.000 0.243 67 I C 2.403 178.430 176.117 -0.150 0.000 1.093 67 I CA 0.995 62.250 61.300 -0.076 0.000 1.380 67 I CB -0.361 37.628 38.000 -0.019 0.000 1.067 67 I HN 0.253 nan 8.210 nan 0.000 0.413 68 L N 0.256 121.367 121.223 -0.187 0.000 2.131 68 L HA -0.196 3.960 4.340 -0.305 0.000 0.210 68 L C 2.650 179.434 176.870 -0.143 0.000 1.092 68 L CA 1.310 55.998 54.840 -0.252 0.000 0.759 68 L CB -0.522 41.414 42.059 -0.204 0.000 0.903 68 L HN 0.165 nan 8.230 nan 0.000 0.435 69 R N -0.437 120.010 120.500 -0.089 0.000 2.152 69 R HA -0.158 3.999 4.340 -0.305 0.000 0.232 69 R C 2.173 178.452 176.300 -0.034 0.000 1.117 69 R CA 1.015 57.084 56.100 -0.052 0.000 0.981 69 R CB -0.122 30.158 30.300 -0.034 0.000 0.870 69 R HN 0.518 nan 8.270 nan 0.000 0.451 70 Q N 0.126 119.902 119.800 -0.041 0.000 2.331 70 Q HA 0.005 4.162 4.340 -0.305 0.000 0.203 70 Q C 0.377 176.404 176.000 0.045 0.000 0.944 70 Q CA 0.539 56.334 55.803 -0.013 0.000 0.892 70 Q CB 0.591 29.306 28.738 -0.037 0.000 0.983 70 Q HN 0.164 nan 8.270 nan 0.000 0.482 71 V N -0.920 119.012 119.914 0.030 0.000 2.370 71 V HA 0.511 4.448 4.120 -0.305 0.000 0.279 71 V C -0.522 175.629 176.094 0.095 0.000 1.029 71 V CA -0.569 61.826 62.300 0.158 0.000 0.870 71 V CB 1.008 32.869 31.823 0.063 0.000 0.984 71 V HN 0.066 nan 8.190 nan 0.000 0.451 72 L N 6.245 127.546 121.223 0.129 0.000 2.529 72 L HA 0.607 4.764 4.340 -0.305 0.000 0.258 72 L C -0.746 175.985 176.870 -0.231 0.000 1.032 72 L CA -0.129 54.699 54.840 -0.021 0.000 0.899 72 L CB 0.800 42.882 42.059 0.039 0.000 1.174 72 L HN 0.921 nan 8.230 nan 0.000 0.458 73 H N 1.741 120.537 119.070 -0.458 0.000 3.012 73 H HA 0.231 4.604 4.556 -0.305 0.000 0.367 73 H C 0.090 175.221 175.328 -0.328 0.000 1.211 73 H CA -0.484 55.202 56.048 -0.603 0.000 1.139 73 H CB 1.949 30.995 29.762 -1.194 0.000 1.838 73 H HN 0.700 nan 8.280 nan 0.000 0.550 74 H N 2.497 121.164 119.070 -0.672 0.000 2.521 74 H HA 0.003 4.380 4.556 -0.298 0.000 0.286 74 H C -0.215 175.028 175.328 -0.142 0.000 1.034 74 H CA 0.949 56.774 56.048 -0.371 0.000 1.278 74 H CB 0.019 29.534 29.762 -0.412 0.000 1.386 74 H HN 0.438 nan 8.280 nan 0.000 0.567 75 N N 0.294 118.888 118.700 -0.177 0.000 2.214 75 N HA 0.209 4.766 4.740 -0.305 0.000 0.214 75 N C -0.982 174.592 175.510 0.108 0.000 1.132 75 N CA -0.165 52.916 53.050 0.051 0.000 0.856 75 N CB 1.397 39.926 38.487 0.070 0.000 1.020 75 N HN -0.025 nan 8.380 nan 0.000 0.509 76 V N 1.130 121.105 119.914 0.100 0.000 2.656 76 V HA 0.316 4.252 4.120 -0.305 0.000 0.307 76 V C 0.079 176.228 176.094 0.092 0.000 1.051 76 V CA -1.143 61.240 62.300 0.139 0.000 0.893 76 V CB 2.562 34.465 31.823 0.134 0.000 0.999 76 V HN 0.125 nan 8.190 nan 0.000 0.426 77 I N 3.057 123.713 120.570 0.143 0.000 2.872 77 I HA 0.094 4.081 4.170 -0.305 0.000 0.291 77 I C 0.421 176.545 176.117 0.012 0.000 1.216 77 I CA 0.953 62.309 61.300 0.094 0.000 1.424 77 I CB 0.916 39.005 38.000 0.148 0.000 1.351 77 I HN 0.764 nan 8.210 nan 0.000 0.592 78 T N 7.795 122.365 114.554 0.027 0.000 2.925 78 T HA 0.449 4.615 4.350 -0.305 0.000 0.285 78 T C -0.580 174.139 174.700 0.031 0.000 1.021 78 T CA -0.534 61.576 62.100 0.016 0.000 1.042 78 T CB 1.646 70.543 68.868 0.048 0.000 1.037 78 T HN 0.409 nan 8.240 nan 0.000 0.481 79 L N 1.689 122.916 121.223 0.007 0.000 2.309 79 L HA 0.496 4.653 4.340 -0.305 0.000 0.282 79 L C 0.675 177.584 176.870 0.066 0.000 1.036 79 L CA -0.176 54.669 54.840 0.008 0.000 0.806 79 L CB 1.287 43.314 42.059 -0.054 0.000 1.220 79 L HN 0.783 nan 8.230 nan 0.000 0.429 80 H N 1.877 120.903 119.070 -0.075 0.000 2.422 80 H HA 0.393 4.765 4.556 -0.307 0.000 0.303 80 H C -0.403 174.848 175.328 -0.128 0.000 1.033 80 H CA 0.839 56.813 56.048 -0.123 0.000 1.335 80 H CB 0.638 30.191 29.762 -0.349 0.000 1.458 80 H HN 0.694 nan 8.280 nan 0.000 0.556 81 D N -1.072 119.178 120.400 -0.250 0.000 2.671 81 D HA 0.350 4.807 4.640 -0.305 0.000 0.273 81 D C -1.586 174.603 176.300 -0.184 0.000 1.264 81 D CA -0.411 53.421 54.000 -0.280 0.000 0.788 81 D CB 2.298 42.917 40.800 -0.303 0.000 1.324 81 D HN -0.013 nan 8.370 nan 0.000 0.424 82 V N 1.881 121.663 119.914 -0.220 0.000 2.668 82 V HA 0.472 4.409 4.120 -0.305 0.000 0.304 82 V C -1.137 174.781 176.094 -0.293 0.000 1.071 82 V CA -0.694 61.428 62.300 -0.296 0.000 0.894 82 V CB 1.447 32.927 31.823 -0.571 0.000 1.008 82 V HN 0.450 nan 8.190 nan 0.000 0.425 83 Y N 1.809 121.921 120.300 -0.314 0.000 2.549 83 Y HA 0.750 5.116 4.550 -0.307 0.000 0.339 83 Y C 0.190 176.001 175.900 -0.148 0.000 1.053 83 Y CA -0.957 57.037 58.100 -0.177 0.000 1.105 83 Y CB 2.027 40.391 38.460 -0.160 0.000 1.258 83 Y HN 0.722 nan 8.280 nan 0.000 0.478 84 E N 1.692 121.968 120.200 0.127 0.000 2.308 84 E HA 0.389 4.556 4.350 -0.305 0.000 0.275 84 E C -1.644 175.037 176.600 0.135 0.000 0.890 84 E CA -0.720 55.758 56.400 0.129 0.000 0.754 84 E CB 1.404 31.238 29.700 0.223 0.000 1.207 84 E HN 0.793 nan 8.360 nan 0.000 0.426 85 N N 1.637 120.411 118.700 0.122 0.000 3.201 85 N HA 0.313 4.870 4.740 -0.305 0.000 0.344 85 N C 0.815 176.381 175.510 0.094 0.000 1.465 85 N CA -0.614 52.504 53.050 0.113 0.000 0.731 85 N CB 0.258 38.820 38.487 0.126 0.000 1.677 85 N HN 0.425 nan 8.380 nan 0.000 0.631 86 R N -0.843 119.706 120.500 0.082 0.000 2.096 86 R HA -0.074 4.082 4.340 -0.305 0.000 0.235 86 R C 1.019 177.359 176.300 0.068 0.000 1.127 86 R CA 2.496 58.636 56.100 0.067 0.000 0.968 86 R CB -2.129 28.204 30.300 0.056 0.000 0.861 86 R HN 0.832 nan 8.270 nan 0.000 0.440 87 T N -3.241 111.360 114.554 0.078 0.000 3.023 87 T HA 0.201 4.368 4.350 -0.305 0.000 0.249 87 T C 0.190 174.945 174.700 0.092 0.000 1.050 87 T CA -0.140 62.007 62.100 0.078 0.000 1.088 87 T CB 0.427 69.340 68.868 0.076 0.000 0.946 87 T HN 0.157 nan 8.240 nan 0.000 0.480 88 D N 0.709 121.174 120.400 0.109 0.000 2.756 88 D HA 0.497 4.954 4.640 -0.305 0.000 0.226 88 D C -1.369 174.980 176.300 0.081 0.000 1.186 88 D CA -0.470 53.600 54.000 0.118 0.000 0.845 88 D CB 3.368 44.286 40.800 0.197 0.000 1.610 88 D HN 0.002 nan 8.370 nan 0.000 0.465 89 V N 1.576 121.511 119.914 0.035 0.000 2.439 89 V HA 0.292 4.229 4.120 -0.305 0.000 0.282 89 V C 0.088 176.098 176.094 -0.139 0.000 1.039 89 V CA -0.603 61.664 62.300 -0.055 0.000 0.913 89 V CB 1.703 33.475 31.823 -0.086 0.000 0.983 89 V HN 0.301 nan 8.190 nan 0.000 0.460 90 V N 6.349 126.127 119.914 -0.227 0.000 2.350 90 V HA 0.392 4.329 4.120 -0.305 0.000 0.285 90 V C -0.410 175.472 176.094 -0.354 0.000 1.014 90 V CA -0.645 61.417 62.300 -0.396 0.000 0.831 90 V CB 1.345 32.820 31.823 -0.580 0.000 1.000 90 V HN 0.547 nan 8.190 nan 0.000 0.433 91 L N 6.317 127.343 121.223 -0.328 0.000 2.278 91 L HA 0.421 4.577 4.340 -0.305 0.000 0.287 91 L C 0.024 176.745 176.870 -0.248 0.000 1.072 91 L CA 0.037 54.724 54.840 -0.255 0.000 0.819 91 L CB 0.917 42.870 42.059 -0.177 0.000 1.176 91 L HN 0.400 nan 8.230 nan 0.000 0.435 92 I N 5.756 126.192 120.570 -0.222 0.000 2.301 92 I HA 0.315 4.302 4.170 -0.305 0.000 0.292 92 I C 0.074 176.156 176.117 -0.058 0.000 1.046 92 I CA -0.169 61.007 61.300 -0.206 0.000 1.282 92 I CB 0.409 38.246 38.000 -0.271 0.000 1.409 92 I HN 0.424 nan 8.210 nan 0.000 0.484 93 L N 4.452 125.689 121.223 0.024 0.000 2.319 93 L HA 0.440 4.597 4.340 -0.305 0.000 0.267 93 L C 0.665 177.669 176.870 0.223 0.000 1.011 93 L CA -0.939 53.958 54.840 0.095 0.000 0.818 93 L CB 1.886 43.980 42.059 0.059 0.000 1.316 93 L HN 0.542 nan 8.230 nan 0.000 0.432 94 E N 1.491 121.814 120.200 0.204 0.000 2.568 94 E HA -0.050 4.117 4.350 -0.305 0.000 0.262 94 E C -0.934 175.736 176.600 0.116 0.000 0.961 94 E CA -0.437 56.068 56.400 0.175 0.000 0.945 94 E CB 0.767 30.530 29.700 0.105 0.000 0.924 94 E HN 0.304 nan 8.360 nan 0.000 0.467 95 L N 5.833 127.090 121.223 0.056 0.000 2.313 95 L HA 0.219 4.376 4.340 -0.305 0.000 0.282 95 L C -1.133 175.751 176.870 0.024 0.000 1.092 95 L CA -0.171 54.688 54.840 0.033 0.000 0.831 95 L CB 1.263 43.310 42.059 -0.020 0.000 1.159 95 L HN 0.342 nan 8.230 nan 0.000 0.442 96 V N 4.962 124.900 119.914 0.041 0.000 2.357 96 V HA 0.323 4.259 4.120 -0.305 0.000 0.281 96 V C 0.479 176.594 176.094 0.035 0.000 1.015 96 V CA 0.242 62.566 62.300 0.039 0.000 0.827 96 V CB 0.938 32.793 31.823 0.055 0.000 1.018 96 V HN 0.926 nan 8.190 nan 0.000 0.432 97 S N 1.502 117.217 115.700 0.024 0.000 2.603 97 S HA 0.129 4.416 4.470 -0.305 0.000 0.232 97 S C 1.527 176.141 174.600 0.023 0.000 1.016 97 S CA 0.409 58.624 58.200 0.025 0.000 0.976 97 S CB 0.861 64.072 63.200 0.018 0.000 0.921 97 S HN 0.761 nan 8.310 nan 0.000 0.516 98 G N 1.262 110.070 108.800 0.014 0.000 3.026 98 G HA2 0.484 4.261 3.960 -0.305 0.000 0.208 98 G HA3 0.484 4.261 3.960 -0.305 0.000 0.208 98 G C 0.924 175.837 174.900 0.022 0.000 1.169 98 G CA 0.059 45.161 45.100 0.003 0.000 0.788 98 G HN 1.117 nan 8.290 nan 0.000 0.533 99 G N -0.132 108.693 108.800 0.041 0.000 2.782 99 G HA2 -0.207 3.570 3.960 -0.305 0.000 0.228 99 G HA3 -0.207 3.570 3.960 -0.305 0.000 0.228 99 G C -0.309 174.629 174.900 0.063 0.000 1.372 99 G CA -0.496 44.644 45.100 0.067 0.000 0.862 99 G HN 0.454 nan 8.290 nan 0.000 0.547 100 E N -0.270 119.987 120.200 0.095 0.000 2.373 100 E HA 0.287 4.454 4.350 -0.305 0.000 0.267 100 E C 1.591 178.248 176.600 0.095 0.000 1.032 100 E CA -0.229 56.223 56.400 0.087 0.000 0.889 100 E CB 1.229 31.015 29.700 0.143 0.000 0.984 100 E HN 0.612 nan 8.360 nan 0.000 0.425 101 L N 3.933 125.192 121.223 0.060 0.000 2.021 101 L HA -0.257 3.900 4.340 -0.305 0.000 0.215 101 L C 1.588 178.586 176.870 0.213 0.000 1.074 101 L CA 1.933 56.816 54.840 0.072 0.000 0.760 101 L CB -0.389 41.702 42.059 0.054 0.000 0.889 101 L HN 0.599 nan 8.230 nan 0.000 0.433 102 F N 0.127 120.062 119.950 -0.024 0.000 2.216 102 F HA -0.163 4.211 4.527 -0.254 0.000 0.300 102 F C 2.433 177.977 175.800 -0.426 0.000 1.085 102 F CA 1.450 59.412 58.000 -0.064 0.000 1.326 102 F CB -1.131 37.892 39.000 0.038 0.000 1.027 102 F HN 0.326 nan 8.300 nan 0.000 0.497 103 D N -0.680 119.607 120.400 -0.188 0.000 2.144 103 D HA -0.248 4.209 4.640 -0.305 0.000 0.199 103 D C 2.191 178.465 176.300 -0.044 0.000 0.984 103 D CA 0.944 54.830 54.000 -0.191 0.000 0.834 103 D CB -0.310 40.605 40.800 0.192 0.000 0.955 103 D HN 0.216 nan 8.370 nan 0.000 0.465 104 F N 0.517 120.405 119.950 -0.102 0.000 2.146 104 F HA -0.033 4.309 4.527 -0.309 0.000 0.298 104 F C 1.831 177.538 175.800 -0.155 0.000 1.096 104 F CA 1.084 59.018 58.000 -0.109 0.000 1.275 104 F CB -0.108 38.814 39.000 -0.130 0.000 1.008 104 F HN -0.043 nan 8.300 nan 0.000 0.480 105 L N 0.217 121.267 121.223 -0.289 0.000 2.083 105 L HA -0.180 3.976 4.340 -0.305 0.000 0.209 105 L C 2.794 179.441 176.870 -0.372 0.000 1.083 105 L CA 1.069 55.631 54.840 -0.463 0.000 0.752 105 L CB -1.241 40.470 42.059 -0.580 0.000 0.899 105 L HN 0.273 nan 8.230 nan 0.000 0.433 106 A N -0.452 122.276 122.820 -0.152 0.000 2.070 106 A HA -0.201 3.936 4.320 -0.305 0.000 0.220 106 A C 2.053 179.590 177.584 -0.077 0.000 1.159 106 A CA 1.281 53.321 52.037 0.004 0.000 0.656 106 A CB -0.304 18.679 19.000 -0.028 0.000 0.800 106 A HN 0.547 nan 8.150 nan 0.000 0.453 107 Q N -0.450 119.238 119.800 -0.186 0.000 2.319 107 Q HA 0.124 4.281 4.340 -0.305 0.000 0.202 107 Q C -0.032 175.833 176.000 -0.226 0.000 0.896 107 Q CA 0.003 55.704 55.803 -0.169 0.000 0.942 107 Q CB 0.309 28.958 28.738 -0.150 0.000 1.083 107 Q HN 0.510 nan 8.270 nan 0.000 0.510 108 K N 1.163 121.381 120.400 -0.303 0.000 2.168 108 K HA 0.008 4.145 4.320 -0.305 0.000 0.258 108 K C 1.038 177.538 176.600 -0.167 0.000 1.010 108 K CA -0.041 56.077 56.287 -0.282 0.000 0.929 108 K CB 0.661 32.965 32.500 -0.327 0.000 0.998 108 K HN 0.169 nan 8.250 nan 0.000 0.479 109 E N -0.085 120.039 120.200 -0.128 0.000 2.170 109 E HA -0.054 4.113 4.350 -0.305 0.000 0.191 109 E C 0.071 176.617 176.600 -0.089 0.000 0.981 109 E CA 0.271 56.618 56.400 -0.088 0.000 0.830 109 E CB 0.276 29.937 29.700 -0.065 0.000 0.775 109 E HN 0.426 nan 8.360 nan 0.000 0.470 110 S N -0.153 115.487 115.700 -0.100 0.000 2.567 110 S HA 0.559 4.846 4.470 -0.305 0.000 0.270 110 S C -1.555 172.982 174.600 -0.105 0.000 1.152 110 S CA -1.145 56.995 58.200 -0.100 0.000 0.835 110 S CB 2.106 65.259 63.200 -0.078 0.000 1.115 110 S HN 0.143 nan 8.310 nan 0.000 0.459 111 L N 2.357 123.515 121.223 -0.109 0.000 2.476 111 L HA 0.733 4.890 4.340 -0.305 0.000 0.269 111 L C -0.099 176.732 176.870 -0.065 0.000 0.965 111 L CA 0.105 54.891 54.840 -0.090 0.000 0.845 111 L CB 2.027 43.998 42.059 -0.147 0.000 1.259 111 L HN 1.112 nan 8.230 nan 0.000 0.403 112 S N 2.247 117.924 115.700 -0.038 0.000 2.652 112 S HA 0.403 4.689 4.470 -0.305 0.000 0.270 112 S C 0.693 175.292 174.600 -0.001 0.000 1.243 112 S CA -0.349 57.839 58.200 -0.022 0.000 0.999 112 S CB 1.106 64.290 63.200 -0.027 0.000 0.973 112 S HN 0.735 nan 8.310 nan 0.000 0.544 113 E N 0.276 120.500 120.200 0.040 0.000 2.204 113 E HA -0.151 4.016 4.350 -0.305 0.000 0.194 113 E C 1.819 178.358 176.600 -0.101 0.000 0.989 113 E CA 0.933 57.384 56.400 0.086 0.000 0.824 113 E CB -0.076 29.800 29.700 0.293 0.000 0.756 113 E HN 0.874 nan 8.360 nan 0.000 0.477 114 E N 1.428 121.565 120.200 -0.106 0.000 2.051 114 E HA -0.245 3.922 4.350 -0.305 0.000 0.192 114 E C 1.698 178.178 176.600 -0.200 0.000 0.991 114 E CA 1.202 57.496 56.400 -0.177 0.000 0.799 114 E CB 0.119 29.747 29.700 -0.120 0.000 0.748 114 E HN 0.263 nan 8.360 nan 0.000 0.449 115 E N 0.107 120.227 120.200 -0.134 0.000 2.077 115 E HA -0.176 3.990 4.350 -0.305 0.000 0.193 115 E C 2.038 178.577 176.600 -0.100 0.000 0.989 115 E CA 0.846 57.160 56.400 -0.144 0.000 0.800 115 E CB -0.132 29.549 29.700 -0.031 0.000 0.746 115 E HN 0.359 nan 8.360 nan 0.000 0.452 116 A N 1.283 124.094 122.820 -0.015 0.000 1.877 116 A HA -0.218 3.919 4.320 -0.305 0.000 0.216 116 A C 2.491 180.030 177.584 -0.075 0.000 1.186 116 A CA 2.271 54.353 52.037 0.075 0.000 0.620 116 A CB -1.212 17.843 19.000 0.092 0.000 0.822 116 A HN 0.416 nan 8.150 nan 0.000 0.443 117 T N -1.366 112.971 114.554 -0.360 0.000 2.915 117 T HA -0.167 3.999 4.350 -0.305 0.000 0.269 117 T C 2.060 176.550 174.700 -0.351 0.000 1.071 117 T CA 1.913 63.666 62.100 -0.579 0.000 1.132 117 T CB -0.882 67.411 68.868 -0.957 0.000 0.878 117 T HN 0.749 nan 8.240 nan 0.000 0.479 118 S N 1.781 117.284 115.700 -0.328 0.000 2.359 118 S HA -0.162 4.125 4.470 -0.305 0.000 0.222 118 S C 1.781 176.217 174.600 -0.273 0.000 1.038 118 S CA 1.196 59.188 58.200 -0.346 0.000 1.051 118 S CB -1.366 61.538 63.200 -0.493 0.000 0.944 118 S HN 0.554 nan 8.310 nan 0.000 0.433 119 F N 1.623 121.546 119.950 -0.046 0.000 2.102 119 F HA 0.056 4.396 4.527 -0.311 0.000 0.298 119 F C 2.456 178.268 175.800 0.019 0.000 1.105 119 F CA 1.296 59.300 58.000 0.007 0.000 1.239 119 F CB -0.441 38.583 39.000 0.040 0.000 0.991 119 F HN 0.188 nan 8.300 nan 0.000 0.474 120 I N 0.082 120.752 120.570 0.167 0.000 2.286 120 I HA -0.303 3.684 4.170 -0.305 0.000 0.248 120 I C 2.428 178.588 176.117 0.072 0.000 1.115 120 I CA 1.345 62.722 61.300 0.129 0.000 1.392 120 I CB -0.469 37.580 38.000 0.082 0.000 1.065 120 I HN 0.083 nan 8.210 nan 0.000 0.418 121 K N 0.865 121.257 120.400 -0.013 0.000 2.103 121 K HA -0.240 3.897 4.320 -0.305 0.000 0.207 121 K C 2.136 178.768 176.600 0.053 0.000 1.048 121 K CA 1.482 57.769 56.287 -0.001 0.000 0.930 121 K CB 0.011 32.477 32.500 -0.056 0.000 0.716 121 K HN 0.387 nan 8.250 nan 0.000 0.444 122 Q N 0.195 120.040 119.800 0.074 0.000 2.079 122 Q HA -0.136 4.021 4.340 -0.305 0.000 0.200 122 Q C 2.171 178.228 176.000 0.096 0.000 0.974 122 Q CA 1.565 57.434 55.803 0.111 0.000 0.840 122 Q CB -0.105 28.725 28.738 0.153 0.000 0.898 122 Q HN 0.394 nan 8.270 nan 0.000 0.430 123 I N 0.767 121.396 120.570 0.098 0.000 2.163 123 I HA -0.311 3.676 4.170 -0.305 0.000 0.243 123 I C 2.223 178.358 176.117 0.031 0.000 1.085 123 I CA 1.168 62.505 61.300 0.061 0.000 1.347 123 I CB -0.304 37.746 38.000 0.084 0.000 1.044 123 I HN 0.208 nan 8.210 nan 0.000 0.408 124 L N 0.167 121.426 121.223 0.060 0.000 2.083 124 L HA -0.227 3.930 4.340 -0.305 0.000 0.209 124 L C 2.182 179.057 176.870 0.008 0.000 1.083 124 L CA 1.217 56.086 54.840 0.048 0.000 0.752 124 L CB -0.716 41.405 42.059 0.104 0.000 0.899 124 L HN 0.275 nan 8.230 nan 0.000 0.433 125 D N 0.119 120.537 120.400 0.031 0.000 2.117 125 D HA -0.138 4.319 4.640 -0.305 0.000 0.197 125 D C 2.102 178.321 176.300 -0.136 0.000 0.987 125 D CA 1.569 55.584 54.000 0.024 0.000 0.829 125 D CB -0.273 40.607 40.800 0.133 0.000 0.961 125 D HN 0.347 nan 8.370 nan 0.000 0.460 126 G N 0.498 109.224 108.800 -0.123 0.000 2.403 126 G HA2 -0.150 3.627 3.960 -0.305 0.000 0.216 126 G HA3 -0.150 3.627 3.960 -0.305 0.000 0.216 126 G C 1.863 176.681 174.900 -0.135 0.000 1.154 126 G CA 0.491 45.455 45.100 -0.227 0.000 0.784 126 G HN 0.220 nan 8.290 nan 0.000 0.538 127 V N 1.436 121.270 119.914 -0.133 0.000 2.358 127 V HA -0.201 3.736 4.120 -0.305 0.000 0.246 127 V C 2.599 178.507 176.094 -0.311 0.000 1.047 127 V CA 2.032 64.183 62.300 -0.248 0.000 1.035 127 V CB -0.559 31.078 31.823 -0.309 0.000 0.658 127 V HN 0.464 nan 8.190 nan 0.000 0.452 128 N N -0.181 118.412 118.700 -0.178 0.000 2.104 128 N HA -0.262 4.295 4.740 -0.305 0.000 0.190 128 N C 1.817 177.307 175.510 -0.033 0.000 1.024 128 N CA 1.967 54.969 53.050 -0.079 0.000 0.853 128 N CB -0.433 38.047 38.487 -0.011 0.000 1.008 128 N HN 0.578 nan 8.380 nan 0.000 0.424 129 Y N 0.806 120.976 120.300 -0.217 0.000 2.128 129 Y HA -0.134 4.226 4.550 -0.316 0.000 0.284 129 Y C 1.933 177.785 175.900 -0.080 0.000 1.154 129 Y CA 1.657 59.632 58.100 -0.209 0.000 1.149 129 Y CB -0.370 37.783 38.460 -0.513 0.000 0.976 129 Y HN 0.112 nan 8.280 nan 0.000 0.505 130 L N -0.902 120.318 121.223 -0.005 0.000 1.994 130 L HA -0.288 3.869 4.340 -0.305 0.000 0.208 130 L C 2.497 179.412 176.870 0.074 0.000 1.071 130 L CA 1.931 56.796 54.840 0.040 0.000 0.745 130 L CB -0.968 41.215 42.059 0.206 0.000 0.892 130 L HN 0.354 nan 8.230 nan 0.000 0.431 131 H N -1.017 118.016 119.070 -0.062 0.000 2.421 131 H HA -0.131 4.245 4.556 -0.300 0.000 0.298 131 H C 2.267 177.549 175.328 -0.077 0.000 1.087 131 H CA 1.278 57.291 56.048 -0.057 0.000 1.330 131 H CB 0.088 29.835 29.762 -0.025 0.000 1.388 131 H HN 0.326 nan 8.280 nan 0.000 0.526 132 T N 0.868 115.435 114.554 0.021 0.000 2.833 132 T HA -0.097 4.069 4.350 -0.305 0.000 0.269 132 T C 1.578 176.219 174.700 -0.098 0.000 1.054 132 T CA 1.117 63.191 62.100 -0.045 0.000 1.135 132 T CB -0.044 68.782 68.868 -0.069 0.000 0.869 132 T HN 0.349 nan 8.240 nan 0.000 0.466 133 K N 0.689 120.993 120.400 -0.161 0.000 2.458 133 K HA 0.168 4.305 4.320 -0.305 0.000 0.194 133 K C 0.297 176.840 176.600 -0.094 0.000 1.024 133 K CA 0.012 56.206 56.287 -0.156 0.000 1.108 133 K CB 0.190 32.542 32.500 -0.247 0.000 0.846 133 K HN 0.226 nan 8.250 nan 0.000 0.518 134 K N 0.585 120.943 120.400 -0.069 0.000 3.129 134 K HA -0.180 3.956 4.320 -0.305 0.000 0.273 134 K C -0.654 175.901 176.600 -0.076 0.000 1.123 134 K CA 0.554 56.797 56.287 -0.073 0.000 0.800 134 K CB -1.623 30.841 32.500 -0.061 0.000 1.238 134 K HN 0.243 nan 8.250 nan 0.000 0.492 135 I N 1.089 121.631 120.570 -0.046 0.000 2.321 135 I HA 0.314 4.300 4.170 -0.305 0.000 0.291 135 I C 0.589 176.696 176.117 -0.017 0.000 0.998 135 I CA -0.579 60.712 61.300 -0.015 0.000 1.227 135 I CB 1.522 39.552 38.000 0.051 0.000 1.368 135 I HN 0.148 nan 8.210 nan 0.000 0.466 136 A N 5.266 127.980 122.820 -0.178 0.000 2.309 136 A HA 0.245 4.381 4.320 -0.305 0.000 0.298 136 A C 0.792 178.212 177.584 -0.273 0.000 1.165 136 A CA -0.331 51.465 52.037 -0.402 0.000 0.821 136 A CB 0.340 18.648 19.000 -1.152 0.000 1.102 136 A HN 0.876 nan 8.150 nan 0.000 0.500 137 H N 1.963 120.903 119.070 -0.216 0.000 2.343 137 H HA -0.081 4.437 4.556 -0.065 0.000 0.303 137 H C 0.069 175.381 175.328 -0.027 0.000 1.068 137 H CA 2.074 58.014 56.048 -0.180 0.000 1.359 137 H CB -0.040 29.592 29.762 -0.216 0.000 1.402 137 H HN 0.799 nan 8.280 nan 0.000 0.515 138 F N -0.213 119.869 119.950 0.221 0.000 2.871 138 F HA -0.223 4.118 4.527 -0.310 0.000 0.326 138 F C 0.353 176.313 175.800 0.266 0.000 0.675 138 F CA 1.319 59.466 58.000 0.246 0.000 1.188 138 F CB -1.650 37.409 39.000 0.099 0.000 1.567 138 F HN 0.313 nan 8.300 nan 0.000 0.325 139 D N 0.462 121.168 120.400 0.509 0.000 2.865 139 D HA 0.307 4.763 4.640 -0.305 0.000 0.347 139 D C -0.145 176.317 176.300 0.270 0.000 1.498 139 D CA -0.010 54.204 54.000 0.357 0.000 0.787 139 D CB 0.081 40.986 40.800 0.174 0.000 1.190 139 D HN 0.109 nan 8.370 nan 0.000 0.445 140 L N 2.050 123.369 121.223 0.159 0.000 2.433 140 L HA 0.257 4.414 4.340 -0.305 0.000 0.275 140 L C 0.485 177.259 176.870 -0.161 0.000 1.128 140 L CA 0.472 55.242 54.840 -0.117 0.000 0.875 140 L CB 0.096 42.102 42.059 -0.090 0.000 1.171 140 L HN 0.080 nan 8.230 nan 0.000 0.463 141 K N 2.427 122.623 120.400 -0.340 0.000 2.607 141 K HA 0.412 4.549 4.320 -0.305 0.000 0.287 141 K C -2.824 173.438 176.600 -0.564 0.000 0.996 141 K CA -1.508 54.332 56.287 -0.746 0.000 0.876 141 K CB 1.346 33.175 32.500 -1.119 0.000 1.496 141 K HN -0.139 nan 8.250 nan 0.000 0.415 142 P HA -0.284 nan 4.420 nan 0.000 0.216 142 P C 0.843 177.918 177.300 -0.375 0.000 1.150 142 P CA 1.744 64.442 63.100 -0.670 0.000 0.843 142 P CB 0.066 31.189 31.700 -0.962 0.000 0.787 143 E N -1.079 118.971 120.200 -0.250 0.000 2.418 143 E HA -0.126 4.040 4.350 -0.305 0.000 0.197 143 E C 0.723 177.273 176.600 -0.084 0.000 1.026 143 E CA 0.775 57.110 56.400 -0.108 0.000 0.862 143 E CB -0.730 28.940 29.700 -0.050 0.000 0.799 143 E HN 0.196 nan 8.360 nan 0.000 0.518 144 N N 0.860 119.485 118.700 -0.125 0.000 2.276 144 N HA 0.123 4.680 4.740 -0.305 0.000 0.212 144 N C -0.574 174.881 175.510 -0.092 0.000 1.127 144 N CA 0.136 53.142 53.050 -0.073 0.000 0.834 144 N CB 0.616 39.073 38.487 -0.050 0.000 1.014 144 N HN 0.200 nan 8.380 nan 0.000 0.491 145 I N 1.618 122.118 120.570 -0.115 0.000 2.388 145 I HA 0.324 4.311 4.170 -0.305 0.000 0.281 145 I C 0.033 176.127 176.117 -0.039 0.000 1.046 145 I CA -0.141 61.108 61.300 -0.084 0.000 1.187 145 I CB 0.308 38.239 38.000 -0.114 0.000 1.351 145 I HN -0.190 nan 8.210 nan 0.000 0.472 146 M N 5.781 125.381 119.600 -0.001 0.000 2.654 146 M HA 0.604 4.901 4.480 -0.305 0.000 0.310 146 M C -0.305 176.004 176.300 0.015 0.000 1.211 146 M CA -0.723 54.587 55.300 0.016 0.000 0.947 146 M CB 2.434 35.055 32.600 0.035 0.000 1.647 146 M HN 0.239 nan 8.290 nan 0.000 0.481 147 L N 1.178 122.400 121.223 -0.000 0.000 2.346 147 L HA 0.406 4.563 4.340 -0.305 0.000 0.274 147 L C 1.156 178.022 176.870 -0.008 0.000 1.007 147 L CA -0.566 54.257 54.840 -0.028 0.000 0.818 147 L CB 2.055 44.042 42.059 -0.120 0.000 1.284 147 L HN 0.651 nan 8.230 nan 0.000 0.424 148 L N 0.577 121.807 121.223 0.011 0.000 2.027 148 L HA -0.018 4.138 4.340 -0.305 0.000 0.206 148 L C 0.294 177.157 176.870 -0.013 0.000 1.074 148 L CA 1.489 56.341 54.840 0.021 0.000 0.745 148 L CB 0.060 42.160 42.059 0.068 0.000 0.898 148 L HN 0.673 nan 8.230 nan 0.000 0.433 149 D N -1.052 119.314 120.400 -0.057 0.000 2.616 149 D HA 0.074 4.531 4.640 -0.305 0.000 0.238 149 D C 0.103 176.316 176.300 -0.145 0.000 1.354 149 D CA -0.318 53.639 54.000 -0.072 0.000 0.970 149 D CB 1.333 42.100 40.800 -0.055 0.000 1.369 149 D HN 0.139 nan 8.370 nan 0.000 0.585 150 K N 1.730 122.064 120.400 -0.109 0.000 2.525 150 K HA 0.132 4.269 4.320 -0.305 0.000 0.192 150 K C 0.225 176.801 176.600 -0.040 0.000 1.029 150 K CA 0.210 56.407 56.287 -0.149 0.000 1.029 150 K CB 0.334 32.852 32.500 0.031 0.000 0.814 150 K HN 0.047 nan 8.250 nan 0.000 0.503 151 N N 1.580 120.259 118.700 -0.035 0.000 2.234 151 N HA 0.162 4.718 4.740 -0.305 0.000 0.227 151 N C 0.200 175.699 175.510 -0.017 0.000 1.151 151 N CA -0.135 52.921 53.050 0.010 0.000 0.865 151 N CB 0.488 38.985 38.487 0.016 0.000 1.066 151 N HN 0.416 nan 8.380 nan 0.000 0.515 152 I N -2.651 117.874 120.570 -0.076 0.000 2.918 152 I HA 0.469 4.456 4.170 -0.305 0.000 0.316 152 I C -1.609 174.473 176.117 -0.058 0.000 1.001 152 I CA -2.030 59.218 61.300 -0.086 0.000 1.142 152 I CB 0.932 38.836 38.000 -0.160 0.000 1.356 152 I HN -0.334 nan 8.210 nan 0.000 0.524 153 P HA 0.098 nan 4.420 nan 0.000 0.216 153 P C 0.215 177.548 177.300 0.055 0.000 1.153 153 P CA 1.261 64.376 63.100 0.025 0.000 0.844 153 P CB 0.141 31.843 31.700 0.003 0.000 0.787 154 I N -0.140 120.404 120.570 -0.043 0.000 2.502 154 I HA 0.294 4.281 4.170 -0.305 0.000 0.276 154 I C -2.546 173.472 176.117 -0.165 0.000 1.057 154 I CA -2.663 58.616 61.300 -0.036 0.000 1.163 154 I CB 1.613 39.542 38.000 -0.119 0.000 1.288 154 I HN -0.230 nan 8.210 nan 0.000 0.479 155 P HA 0.034 nan 4.420 nan 0.000 0.268 155 P C -0.840 176.379 177.300 -0.136 0.000 1.208 155 P CA 0.223 63.117 63.100 -0.345 0.000 0.777 155 P CB 0.278 31.628 31.700 -0.583 0.000 0.875 156 H N 0.719 119.784 119.070 -0.009 0.000 2.517 156 H HA 0.361 4.730 4.556 -0.310 0.000 0.317 156 H C 0.228 175.579 175.328 0.039 0.000 1.080 156 H CA -0.733 55.335 56.048 0.033 0.000 1.301 156 H CB 0.413 30.184 29.762 0.014 0.000 1.425 156 H HN 0.282 nan 8.280 nan 0.000 0.471 157 I N 3.857 124.551 120.570 0.206 0.000 2.474 157 I HA 0.107 4.093 4.170 -0.305 0.000 0.287 157 I C -0.016 176.170 176.117 0.114 0.000 1.048 157 I CA -0.238 61.143 61.300 0.135 0.000 1.383 157 I CB 0.514 38.604 38.000 0.150 0.000 1.412 157 I HN 0.404 nan 8.210 nan 0.000 0.531 158 K N 7.427 127.878 120.400 0.086 0.000 2.376 158 K HA 0.494 4.631 4.320 -0.305 0.000 0.257 158 K C -0.917 175.733 176.600 0.082 0.000 0.939 158 K CA -0.721 55.620 56.287 0.089 0.000 0.809 158 K CB 2.187 34.740 32.500 0.088 0.000 1.121 158 K HN 0.502 nan 8.250 nan 0.000 0.425 159 L N 5.456 126.739 121.223 0.100 0.000 2.360 159 L HA 0.355 4.512 4.340 -0.305 0.000 0.276 159 L C 0.850 177.863 176.870 0.239 0.000 1.121 159 L CA -0.328 54.565 54.840 0.088 0.000 0.845 159 L CB -0.185 41.901 42.059 0.044 0.000 1.143 159 L HN 0.547 nan 8.230 nan 0.000 0.452 160 I N -0.868 119.811 120.570 0.180 0.000 3.237 160 I HA 0.623 4.610 4.170 -0.305 0.000 0.308 160 I C -0.447 175.825 176.117 0.258 0.000 1.093 160 I CA -0.809 60.653 61.300 0.270 0.000 1.001 160 I CB 1.769 39.868 38.000 0.164 0.000 1.245 160 I HN 0.492 nan 8.210 nan 0.000 0.485 161 D N 1.225 121.782 120.400 0.262 0.000 3.729 161 D HA -0.221 4.236 4.640 -0.305 0.000 0.242 161 D C -0.705 175.539 176.300 -0.093 0.000 1.091 161 D CA 0.635 54.718 54.000 0.138 0.000 1.096 161 D CB -0.787 40.066 40.800 0.090 0.000 0.901 161 D HN 0.566 nan 8.370 nan 0.000 0.416 162 F N 0.441 120.347 119.950 -0.073 0.000 2.663 162 F HA 0.342 4.720 4.527 -0.247 0.000 0.299 162 F C 2.259 177.979 175.800 -0.133 0.000 1.143 162 F CA 0.321 58.211 58.000 -0.184 0.000 1.387 162 F CB 0.429 39.378 39.000 -0.085 0.000 1.019 162 F HN 0.371 nan 8.300 nan 0.000 0.523 163 G N -0.168 108.628 108.800 -0.007 0.000 2.470 163 G HA2 -0.153 3.623 3.960 -0.305 0.000 0.220 163 G HA3 -0.153 3.623 3.960 -0.305 0.000 0.220 163 G C 1.416 176.294 174.900 -0.037 0.000 1.121 163 G CA 0.571 45.676 45.100 0.008 0.000 0.766 163 G HN 0.418 nan 8.290 nan 0.000 0.553 164 L N 0.246 121.404 121.223 -0.109 0.000 2.693 164 L HA 0.405 4.562 4.340 -0.305 0.000 0.235 164 L C 1.503 178.339 176.870 -0.056 0.000 1.127 164 L CA -0.489 54.254 54.840 -0.162 0.000 0.914 164 L CB 0.243 42.164 42.059 -0.228 0.000 1.193 164 L HN 0.171 nan 8.230 nan 0.000 0.502 165 A N -0.195 122.589 122.820 -0.060 0.000 2.425 165 A HA 0.293 4.430 4.320 -0.305 0.000 0.242 165 A C -0.725 176.936 177.584 0.129 0.000 1.077 165 A CA 0.436 52.486 52.037 0.023 0.000 0.781 165 A CB 0.035 19.089 19.000 0.091 0.000 1.020 165 A HN 0.419 nan 8.150 nan 0.000 0.494 166 H N -0.376 118.696 119.070 0.005 0.000 3.038 166 H HA 0.362 4.733 4.556 -0.310 0.000 0.362 166 H C -0.997 174.261 175.328 -0.117 0.000 1.167 166 H CA -0.494 55.499 56.048 -0.092 0.000 1.197 166 H CB 1.223 30.872 29.762 -0.189 0.000 1.840 166 H HN 0.731 nan 8.280 nan 0.000 0.540 167 E N 4.420 124.433 120.200 -0.311 0.000 2.259 167 E HA 0.155 4.321 4.350 -0.305 0.000 0.281 167 E C -0.076 176.492 176.600 -0.054 0.000 1.037 167 E CA -0.561 55.738 56.400 -0.169 0.000 0.854 167 E CB 1.187 30.768 29.700 -0.198 0.000 1.051 167 E HN 0.305 nan 8.360 nan 0.000 0.409 168 I N 3.233 123.799 120.570 -0.007 0.000 2.371 168 I HA 0.099 4.086 4.170 -0.305 0.000 0.290 168 I C 0.620 176.748 176.117 0.018 0.000 1.028 168 I CA 0.073 61.401 61.300 0.045 0.000 1.345 168 I CB 0.411 38.417 38.000 0.010 0.000 1.407 168 I HN 0.440 nan 8.210 nan 0.000 0.501 169 E N 4.516 124.743 120.200 0.045 0.000 2.166 169 E HA 0.174 4.341 4.350 -0.305 0.000 0.275 169 E C -0.899 175.719 176.600 0.029 0.000 0.941 169 E CA -0.917 55.498 56.400 0.025 0.000 0.784 169 E CB 1.511 31.229 29.700 0.031 0.000 1.115 169 E HN 0.380 nan 8.360 nan 0.000 0.399 170 D N 1.454 121.862 120.400 0.014 0.000 2.581 170 D HA -0.000 4.457 4.640 -0.305 0.000 0.238 170 D C 1.187 177.498 176.300 0.019 0.000 1.145 170 D CA 1.375 55.383 54.000 0.013 0.000 0.866 170 D CB 0.418 41.221 40.800 0.005 0.000 1.151 170 D HN 0.828 nan 8.370 nan 0.000 0.500 171 G N 1.444 110.257 108.800 0.021 0.000 2.168 171 G HA2 -0.257 3.520 3.960 -0.305 0.000 0.263 171 G HA3 -0.257 3.520 3.960 -0.305 0.000 0.263 171 G C 0.274 175.190 174.900 0.027 0.000 0.977 171 G CA 0.308 45.420 45.100 0.020 0.000 0.659 171 G HN 0.519 nan 8.290 nan 0.000 0.533 172 V N 0.590 120.530 119.914 0.042 0.000 2.435 172 V HA 0.499 4.436 4.120 -0.305 0.000 0.290 172 V C 0.448 176.587 176.094 0.076 0.000 1.030 172 V CA -0.821 61.513 62.300 0.057 0.000 0.881 172 V CB 1.883 33.750 31.823 0.072 0.000 0.983 172 V HN 0.377 nan 8.190 nan 0.000 0.445 173 E N 3.328 123.563 120.200 0.059 0.000 2.259 173 E HA 0.311 4.477 4.350 -0.305 0.000 0.281 173 E C -1.588 175.074 176.600 0.104 0.000 1.037 173 E CA -0.456 55.971 56.400 0.045 0.000 0.854 173 E CB 0.875 30.562 29.700 -0.021 0.000 1.051 173 E HN 0.502 nan 8.360 nan 0.000 0.409 174 F N 5.123 125.037 119.950 -0.061 0.000 2.427 174 F HA 0.409 4.749 4.527 -0.311 0.000 0.348 174 F C -1.064 174.648 175.800 -0.147 0.000 1.125 174 F CA -0.762 57.176 58.000 -0.102 0.000 0.989 174 F CB 0.737 39.660 39.000 -0.127 0.000 1.165 174 F HN 0.207 nan 8.300 nan 0.000 0.442 175 K N 5.071 125.045 120.400 -0.711 0.000 2.397 175 K HA 0.462 4.599 4.320 -0.305 0.000 0.253 175 K C -1.369 174.854 176.600 -0.629 0.000 0.932 175 K CA -1.113 54.728 56.287 -0.743 0.000 0.795 175 K CB 2.190 34.173 32.500 -0.862 0.000 1.159 175 K HN 0.617 nan 8.250 nan 0.000 0.424 176 N N 1.876 120.290 118.700 -0.478 0.000 3.127 176 N HA 0.452 5.009 4.740 -0.305 0.000 0.239 176 N C -1.843 173.541 175.510 -0.210 0.000 1.407 176 N CA -0.584 52.366 53.050 -0.167 0.000 0.891 176 N CB 1.393 39.797 38.487 -0.139 0.000 1.447 176 N HN 0.493 nan 8.380 nan 0.000 0.507 177 I N 2.442 122.936 120.570 -0.125 0.000 2.410 177 I HA 0.558 4.545 4.170 -0.305 0.000 0.286 177 I C -0.962 175.083 176.117 -0.120 0.000 1.009 177 I CA -0.691 60.443 61.300 -0.277 0.000 1.111 177 I CB 0.681 38.570 38.000 -0.186 0.000 1.262 177 I HN 0.487 nan 8.210 nan 0.000 0.443 178 F N 3.391 123.291 119.950 -0.084 0.000 2.817 178 F HA 0.913 5.250 4.527 -0.318 0.000 0.317 178 F C 0.036 175.834 175.800 -0.005 0.000 1.168 178 F CA -0.737 57.241 58.000 -0.036 0.000 0.911 178 F CB 0.547 39.524 39.000 -0.039 0.000 1.337 178 F HN 0.742 nan 8.300 nan 0.000 0.464 179 G N 0.140 109.182 108.800 0.403 0.000 2.728 179 G HA2 0.187 3.964 3.960 -0.305 0.000 0.294 179 G HA3 0.187 3.964 3.960 -0.305 0.000 0.294 179 G C -0.988 174.027 174.900 0.193 0.000 1.342 179 G CA -0.518 44.771 45.100 0.314 0.000 0.866 179 G HN 1.088 nan 8.290 nan 0.000 0.534 180 T N 2.904 117.594 114.554 0.228 0.000 2.728 180 T HA 0.515 4.682 4.350 -0.305 0.000 0.296 180 T C -0.998 173.828 174.700 0.210 0.000 0.940 180 T CA -0.372 61.868 62.100 0.234 0.000 1.013 180 T CB 1.721 70.795 68.868 0.344 0.000 0.912 180 T HN 0.359 nan 8.240 nan 0.000 0.484 181 P HA -0.186 nan 4.420 nan 0.000 0.216 181 P C 1.480 178.786 177.300 0.010 0.000 1.157 181 P CA 0.926 64.045 63.100 0.032 0.000 0.880 181 P CB 0.251 31.953 31.700 0.003 0.000 0.791 182 E N -1.544 118.622 120.200 -0.058 0.000 2.169 182 E HA -0.226 3.940 4.350 -0.305 0.000 0.202 182 E C 0.941 177.328 176.600 -0.355 0.000 1.016 182 E CA 1.280 57.497 56.400 -0.305 0.000 0.817 182 E CB -0.375 28.929 29.700 -0.659 0.000 0.736 182 E HN 0.284 nan 8.360 nan 0.000 0.462 183 F N -0.460 119.592 119.950 0.171 0.000 2.706 183 F HA 0.147 4.535 4.527 -0.231 0.000 0.308 183 F C 0.389 176.347 175.800 0.264 0.000 1.095 183 F CA -0.554 57.583 58.000 0.228 0.000 1.244 183 F CB 0.883 39.989 39.000 0.176 0.000 1.063 183 F HN -0.133 nan 8.300 nan 0.000 0.582 184 V N -0.284 119.781 119.914 0.253 0.000 2.649 184 V HA 0.778 4.714 4.120 -0.305 0.000 0.292 184 V C 0.395 176.322 176.094 -0.278 0.000 1.055 184 V CA -1.415 60.914 62.300 0.050 0.000 1.023 184 V CB 0.648 32.425 31.823 -0.077 0.000 0.992 184 V HN 0.090 nan 8.190 nan 0.000 0.480 185 A N 4.789 127.287 122.820 -0.536 0.000 2.346 185 A HA 0.605 4.741 4.320 -0.305 0.000 0.252 185 A C -1.110 175.909 177.584 -0.941 0.000 1.089 185 A CA -1.130 50.142 52.037 -1.276 0.000 0.797 185 A CB -0.153 18.423 19.000 -0.707 0.000 1.047 185 A HN 0.800 nan 8.150 nan 0.000 0.494 186 P HA -0.179 nan 4.420 nan 0.000 0.219 186 P C 1.162 178.215 177.300 -0.412 0.000 1.146 186 P CA 1.566 64.283 63.100 -0.639 0.000 0.808 186 P CB 0.066 31.422 31.700 -0.572 0.000 0.779 187 E N -0.006 119.968 120.200 -0.377 0.000 2.204 187 E HA -0.116 4.051 4.350 -0.305 0.000 0.194 187 E C 1.908 178.336 176.600 -0.287 0.000 0.989 187 E CA 0.958 57.199 56.400 -0.264 0.000 0.824 187 E CB -1.041 28.543 29.700 -0.194 0.000 0.756 187 E HN 0.289 nan 8.360 nan 0.000 0.477 188 I N 1.323 121.679 120.570 -0.357 0.000 2.193 188 I HA -0.212 3.775 4.170 -0.305 0.000 0.240 188 I C 2.564 178.482 176.117 -0.331 0.000 1.084 188 I CA 0.778 61.819 61.300 -0.432 0.000 1.365 188 I CB -0.254 37.407 38.000 -0.565 0.000 1.064 188 I HN -0.075 nan 8.210 nan 0.000 0.410 189 V N 1.150 120.883 119.914 -0.302 0.000 2.392 189 V HA -0.264 3.673 4.120 -0.305 0.000 0.249 189 V C 1.701 177.695 176.094 -0.165 0.000 1.059 189 V CA 1.768 63.933 62.300 -0.226 0.000 1.051 189 V CB -0.837 30.850 31.823 -0.226 0.000 0.658 189 V HN 0.472 nan 8.190 nan 0.000 0.455 190 N N -0.991 117.609 118.700 -0.167 0.000 2.398 190 N HA -0.013 4.544 4.740 -0.305 0.000 0.188 190 N C 0.542 176.037 175.510 -0.025 0.000 1.122 190 N CA 0.048 53.035 53.050 -0.105 0.000 0.866 190 N CB -0.120 38.290 38.487 -0.129 0.000 0.970 190 N HN 0.563 nan 8.380 nan 0.000 0.462 191 Y N 1.082 121.250 120.300 -0.220 0.000 3.168 191 Y HA -0.322 4.043 4.550 -0.308 0.000 0.207 191 Y C -0.557 175.232 175.900 -0.185 0.000 1.280 191 Y CA 0.035 58.007 58.100 -0.214 0.000 1.235 191 Y CB -2.002 36.354 38.460 -0.173 0.000 1.370 191 Y HN 0.156 nan 8.280 nan 0.000 0.537 192 E N 0.719 120.762 120.200 -0.262 0.000 2.232 192 E HA 0.447 4.614 4.350 -0.305 0.000 0.264 192 E C -2.382 174.053 176.600 -0.275 0.000 0.973 192 E CA -2.280 53.963 56.400 -0.262 0.000 0.849 192 E CB 0.822 30.420 29.700 -0.171 0.000 1.198 192 E HN 0.014 nan 8.360 nan 0.000 0.407 193 P HA -0.027 nan 4.420 nan 0.000 0.262 193 P C -0.906 176.353 177.300 -0.069 0.000 1.182 193 P CA 0.703 63.717 63.100 -0.145 0.000 0.761 193 P CB 0.338 31.988 31.700 -0.082 0.000 0.795 194 L N 2.224 123.447 121.223 -0.000 0.000 2.322 194 L HA 0.884 5.041 4.340 -0.305 0.000 0.269 194 L C 1.054 178.122 176.870 0.331 0.000 1.012 194 L CA -0.335 54.602 54.840 0.163 0.000 0.815 194 L CB 2.010 44.173 42.059 0.173 0.000 1.295 194 L HN 0.526 nan 8.230 nan 0.000 0.438 195 G N -0.060 108.963 108.800 0.372 0.000 2.588 195 G HA2 0.287 4.064 3.960 -0.305 0.000 0.281 195 G HA3 0.287 4.064 3.960 -0.305 0.000 0.281 195 G C 0.117 175.045 174.900 0.046 0.000 1.223 195 G CA -0.735 44.495 45.100 0.216 0.000 0.871 195 G HN 0.429 nan 8.290 nan 0.000 0.492 196 L N 0.314 121.451 121.223 -0.143 0.000 2.275 196 L HA 0.012 4.168 4.340 -0.305 0.000 0.215 196 L C 2.543 179.356 176.870 -0.095 0.000 1.119 196 L CA 1.260 55.873 54.840 -0.378 0.000 0.790 196 L CB -0.315 41.366 42.059 -0.631 0.000 0.919 196 L HN 0.531 nan 8.230 nan 0.000 0.443 197 E N 0.648 120.865 120.200 0.029 0.000 2.268 197 E HA -0.137 4.030 4.350 -0.305 0.000 0.195 197 E C 2.270 178.981 176.600 0.185 0.000 0.995 197 E CA 1.009 57.477 56.400 0.113 0.000 0.836 197 E CB -0.259 29.499 29.700 0.096 0.000 0.763 197 E HN 0.441 nan 8.360 nan 0.000 0.491 198 A N 1.375 124.322 122.820 0.211 0.000 1.933 198 A HA -0.220 3.916 4.320 -0.305 0.000 0.218 198 A C 1.538 179.315 177.584 0.323 0.000 1.175 198 A CA 1.680 53.883 52.037 0.277 0.000 0.628 198 A CB -0.368 18.889 19.000 0.427 0.000 0.814 198 A HN 0.083 nan 8.150 nan 0.000 0.444 199 D N -0.464 120.099 120.400 0.272 0.000 2.178 199 D HA -0.129 4.328 4.640 -0.305 0.000 0.201 199 D C 1.917 178.366 176.300 0.248 0.000 0.980 199 D CA 1.104 55.262 54.000 0.264 0.000 0.842 199 D CB -0.248 40.725 40.800 0.287 0.000 0.948 199 D HN 0.290 nan 8.370 nan 0.000 0.472 200 M N -0.673 119.081 119.600 0.256 0.000 2.175 200 M HA -0.107 4.190 4.480 -0.305 0.000 0.264 200 M C 2.126 178.543 176.300 0.195 0.000 1.063 200 M CA 0.682 56.095 55.300 0.189 0.000 1.119 200 M CB -1.179 31.519 32.600 0.163 0.000 1.377 200 M HN 0.300 nan 8.290 nan 0.000 0.415 201 W N 1.577 122.922 121.300 0.076 0.000 2.354 201 W HA -0.173 4.293 4.660 -0.324 0.000 0.315 201 W C 2.049 178.634 176.519 0.110 0.000 1.206 201 W CA 1.927 59.313 57.345 0.067 0.000 1.290 201 W CB -0.643 28.850 29.460 0.055 0.000 1.152 201 W HN 0.211 nan 8.180 nan 0.000 0.489 202 S N 1.283 117.263 115.700 0.466 0.000 2.383 202 S HA -0.216 4.071 4.470 -0.305 0.000 0.229 202 S C 1.841 176.585 174.600 0.240 0.000 1.030 202 S CA 1.772 60.207 58.200 0.391 0.000 1.002 202 S CB -0.548 62.863 63.200 0.351 0.000 0.829 202 S HN 0.279 nan 8.310 nan 0.000 0.467 203 I N 1.443 122.120 120.570 0.178 0.000 2.286 203 I HA -0.160 3.826 4.170 -0.305 0.000 0.248 203 I C 2.658 178.867 176.117 0.154 0.000 1.115 203 I CA 1.159 62.557 61.300 0.163 0.000 1.392 203 I CB -0.762 37.325 38.000 0.144 0.000 1.065 203 I HN 0.373 nan 8.210 nan 0.000 0.418 204 G N 0.357 109.166 108.800 0.015 0.000 2.418 204 G HA2 -0.180 3.596 3.960 -0.305 0.000 0.217 204 G HA3 -0.180 3.596 3.960 -0.305 0.000 0.217 204 G C 1.700 176.595 174.900 -0.008 0.000 1.158 204 G CA 0.899 45.957 45.100 -0.071 0.000 0.771 204 G HN 0.247 nan 8.290 nan 0.000 0.545 205 V N 1.216 121.110 119.914 -0.034 0.000 2.295 205 V HA -0.180 3.757 4.120 -0.305 0.000 0.246 205 V C 2.787 179.061 176.094 0.300 0.000 1.049 205 V CA 1.676 64.015 62.300 0.065 0.000 1.024 205 V CB -0.448 31.487 31.823 0.187 0.000 0.648 205 V HN 0.391 nan 8.190 nan 0.000 0.447 206 I N 0.031 120.822 120.570 0.368 0.000 2.208 206 I HA -0.248 3.739 4.170 -0.305 0.000 0.245 206 I C 2.527 178.939 176.117 0.493 0.000 1.097 206 I CA 1.899 63.464 61.300 0.441 0.000 1.363 206 I CB -0.620 37.558 38.000 0.298 0.000 1.051 206 I HN 0.329 nan 8.210 nan 0.000 0.413 207 T N -0.315 114.492 114.554 0.422 0.000 2.777 207 T HA -0.230 3.937 4.350 -0.305 0.000 0.266 207 T C 1.777 176.736 174.700 0.432 0.000 1.040 207 T CA 1.332 63.703 62.100 0.451 0.000 1.141 207 T CB -0.442 68.744 68.868 0.529 0.000 0.868 207 T HN 0.319 nan 8.240 nan 0.000 0.444 208 Y N 1.815 122.272 120.300 0.261 0.000 2.128 208 Y HA -0.145 4.218 4.550 -0.311 0.000 0.284 208 Y C 1.982 178.054 175.900 0.286 0.000 1.154 208 Y CA 1.006 59.281 58.100 0.292 0.000 1.149 208 Y CB -0.547 37.983 38.460 0.116 0.000 0.976 208 Y HN 0.188 nan 8.280 nan 0.000 0.505 209 I N -0.505 120.407 120.570 0.570 0.000 2.179 209 I HA -0.303 3.684 4.170 -0.305 0.000 0.242 209 I C 2.519 178.832 176.117 0.326 0.000 1.088 209 I CA 1.391 62.957 61.300 0.442 0.000 1.357 209 I CB -0.568 37.752 38.000 0.534 0.000 1.051 209 I HN 0.271 nan 8.210 nan 0.000 0.409 210 L N 0.572 121.993 121.223 0.331 0.000 2.043 210 L HA -0.234 3.923 4.340 -0.305 0.000 0.212 210 L C 2.371 179.249 176.870 0.013 0.000 1.075 210 L CA 1.689 56.573 54.840 0.073 0.000 0.752 210 L CB -0.101 42.069 42.059 0.184 0.000 0.891 210 L HN 0.232 nan 8.230 nan 0.000 0.432 211 L N -1.397 119.885 121.223 0.099 0.000 2.418 211 L HA -0.039 4.117 4.340 -0.305 0.000 0.218 211 L C 2.139 178.940 176.870 -0.115 0.000 1.125 211 L CA 1.006 55.860 54.840 0.023 0.000 0.835 211 L CB -0.173 41.949 42.059 0.105 0.000 0.953 211 L HN 0.456 nan 8.230 nan 0.000 0.454 212 S N -2.737 112.876 115.700 -0.145 0.000 2.653 212 S HA 0.250 4.537 4.470 -0.305 0.000 0.259 212 S C 1.480 176.032 174.600 -0.081 0.000 1.076 212 S CA 0.489 58.487 58.200 -0.336 0.000 1.051 212 S CB 1.157 63.750 63.200 -1.012 0.000 0.994 212 S HN 0.348 nan 8.310 nan 0.000 0.552 213 G N 1.589 110.415 108.800 0.043 0.000 2.267 213 G HA2 -0.140 3.636 3.960 -0.305 0.000 0.257 213 G HA3 -0.140 3.636 3.960 -0.305 0.000 0.257 213 G C 0.387 175.209 174.900 -0.130 0.000 0.998 213 G CA 0.183 45.265 45.100 -0.031 0.000 0.620 213 G HN 1.454 nan 8.290 nan 0.000 0.529 214 A N -0.381 122.304 122.820 -0.225 0.000 2.264 214 A HA 0.854 4.991 4.320 -0.305 0.000 0.304 214 A C 0.434 178.080 177.584 0.103 0.000 1.100 214 A CA 0.811 52.685 52.037 -0.272 0.000 0.839 214 A CB 1.418 20.018 19.000 -0.667 0.000 1.121 214 A HN 1.466 nan 8.150 nan 0.000 0.496 215 S N 0.354 116.043 115.700 -0.018 0.000 2.482 215 S HA 0.593 4.879 4.470 -0.305 0.000 0.303 215 S C -1.711 172.636 174.600 -0.422 0.000 1.091 215 S CA -1.645 56.475 58.200 -0.134 0.000 1.057 215 S CB 1.260 64.373 63.200 -0.144 0.000 1.031 215 S HN 0.489 nan 8.310 nan 0.000 0.485 216 P HA 0.032 nan 4.420 nan 0.000 0.217 216 P C 0.458 177.125 177.300 -1.054 0.000 1.151 216 P CA 1.237 63.445 63.100 -1.486 0.000 0.828 216 P CB 0.006 30.355 31.700 -2.252 0.000 0.788 217 F N -1.971 117.818 119.950 -0.269 0.000 2.706 217 F HA 0.265 4.603 4.527 -0.314 0.000 0.308 217 F C 1.054 176.792 175.800 -0.103 0.000 1.095 217 F CA -0.818 57.107 58.000 -0.124 0.000 1.244 217 F CB -0.655 38.308 39.000 -0.060 0.000 1.063 217 F HN -0.222 nan 8.300 nan 0.000 0.582 218 L N 1.465 122.670 121.223 -0.029 0.000 2.513 218 L HA 0.478 4.635 4.340 -0.305 0.000 0.272 218 L C 0.555 177.418 176.870 -0.011 0.000 1.187 218 L CA 0.180 54.999 54.840 -0.036 0.000 0.895 218 L CB -0.117 41.888 42.059 -0.089 0.000 1.147 218 L HN 0.163 nan 8.230 nan 0.000 0.483 219 G N 2.879 111.682 108.800 0.005 0.000 2.887 219 G HA2 0.141 3.917 3.960 -0.305 0.000 0.277 219 G HA3 0.141 3.917 3.960 -0.305 0.000 0.277 219 G C 0.234 175.136 174.900 0.003 0.000 1.346 219 G CA 0.022 45.128 45.100 0.010 0.000 1.058 219 G HN 0.679 nan 8.290 nan 0.000 0.535 220 D N -1.262 119.142 120.400 0.007 0.000 2.269 220 D HA -0.029 4.428 4.640 -0.305 0.000 0.208 220 D C 0.867 177.168 176.300 0.002 0.000 0.963 220 D CA 1.557 55.560 54.000 0.005 0.000 0.864 220 D CB 0.297 41.102 40.800 0.008 0.000 0.936 220 D HN 0.446 nan 8.370 nan 0.000 0.505 221 T N -3.521 111.034 114.554 0.001 0.000 2.787 221 T HA 0.214 4.381 4.350 -0.305 0.000 0.297 221 T C 0.689 175.387 174.700 -0.003 0.000 1.221 221 T CA -0.792 61.307 62.100 -0.001 0.000 1.006 221 T CB 2.144 71.011 68.868 -0.002 0.000 1.328 221 T HN -0.172 nan 8.240 nan 0.000 0.509 222 K N 0.111 120.507 120.400 -0.006 0.000 2.063 222 K HA -0.203 3.933 4.320 -0.305 0.000 0.208 222 K C 2.201 178.791 176.600 -0.015 0.000 1.048 222 K CA 1.787 58.068 56.287 -0.011 0.000 0.928 222 K CB -0.249 32.244 32.500 -0.012 0.000 0.713 222 K HN 0.691 nan 8.250 nan 0.000 0.442 223 Q N 0.700 120.491 119.800 -0.014 0.000 2.077 223 Q HA -0.248 3.909 4.340 -0.305 0.000 0.206 223 Q C 1.719 177.712 176.000 -0.012 0.000 0.989 223 Q CA 2.138 57.931 55.803 -0.017 0.000 0.853 223 Q CB -0.031 28.699 28.738 -0.014 0.000 0.907 223 Q HN 0.471 nan 8.270 nan 0.000 0.418 224 E N -0.570 119.629 120.200 -0.003 0.000 2.051 224 E HA -0.163 4.003 4.350 -0.305 0.000 0.192 224 E C 2.088 178.698 176.600 0.016 0.000 0.991 224 E CA 1.717 58.121 56.400 0.008 0.000 0.799 224 E CB -0.093 29.615 29.700 0.012 0.000 0.748 224 E HN 0.420 nan 8.360 nan 0.000 0.449 225 T N 2.008 116.570 114.554 0.012 0.000 2.635 225 T HA -0.182 3.984 4.350 -0.305 0.000 0.267 225 T C 2.010 176.710 174.700 -0.001 0.000 1.040 225 T CA 1.099 63.212 62.100 0.022 0.000 1.156 225 T CB -0.345 68.525 68.868 0.004 0.000 0.863 225 T HN 0.094 nan 8.240 nan 0.000 0.430 226 L N 0.763 121.967 121.223 -0.031 0.000 2.042 226 L HA -0.145 4.012 4.340 -0.305 0.000 0.210 226 L C 3.102 179.932 176.870 -0.067 0.000 1.076 226 L CA 1.355 56.154 54.840 -0.067 0.000 0.749 226 L CB -0.815 41.203 42.059 -0.069 0.000 0.893 226 L HN 0.268 nan 8.230 nan 0.000 0.432 227 A N 0.364 123.163 122.820 -0.034 0.000 1.902 227 A HA -0.212 3.925 4.320 -0.305 0.000 0.217 227 A C 2.067 179.651 177.584 -0.000 0.000 1.181 227 A CA 1.942 53.966 52.037 -0.021 0.000 0.623 227 A CB -0.553 18.444 19.000 -0.005 0.000 0.818 227 A HN 0.451 nan 8.150 nan 0.000 0.443 228 N N 0.234 118.958 118.700 0.040 0.000 2.120 228 N HA -0.099 4.457 4.740 -0.305 0.000 0.188 228 N C 1.658 177.197 175.510 0.048 0.000 1.024 228 N CA 1.580 54.709 53.050 0.133 0.000 0.852 228 N CB -0.515 38.119 38.487 0.246 0.000 1.003 228 N HN 0.579 nan 8.380 nan 0.000 0.424 229 I N 1.006 121.480 120.570 -0.159 0.000 2.127 229 I HA -0.268 3.718 4.170 -0.305 0.000 0.241 229 I C 2.275 178.205 176.117 -0.312 0.000 1.075 229 I CA 1.632 62.645 61.300 -0.479 0.000 1.334 229 I CB -0.710 37.042 38.000 -0.412 0.000 1.040 229 I HN 0.262 nan 8.210 nan 0.000 0.405 230 T N -2.133 112.304 114.554 -0.196 0.000 2.951 230 T HA -0.083 4.084 4.350 -0.305 0.000 0.268 230 T C 1.683 176.334 174.700 -0.081 0.000 1.073 230 T CA 1.111 63.114 62.100 -0.162 0.000 1.134 230 T CB -0.484 68.307 68.868 -0.129 0.000 0.884 230 T HN 0.437 nan 8.240 nan 0.000 0.479 231 S N 0.784 116.467 115.700 -0.029 0.000 2.575 231 S HA 0.272 4.559 4.470 -0.305 0.000 0.215 231 S C 0.797 175.451 174.600 0.091 0.000 0.966 231 S CA -0.053 58.161 58.200 0.025 0.000 0.911 231 S CB -0.579 62.640 63.200 0.032 0.000 0.780 231 S HN 0.522 nan 8.310 nan 0.000 0.514 232 V N 1.162 121.152 119.914 0.126 0.000 5.578 232 V HA -0.202 3.735 4.120 -0.305 0.000 0.275 232 V C 0.181 176.529 176.094 0.423 0.000 0.642 232 V CA 0.946 63.450 62.300 0.339 0.000 0.613 232 V CB -3.054 28.985 31.823 0.361 0.000 0.301 232 V HN 0.617 nan 8.190 nan 0.000 0.782 233 S N 2.311 118.257 115.700 0.409 0.000 2.409 233 S HA 0.688 4.975 4.470 -0.305 0.000 0.308 233 S C -0.405 174.377 174.600 0.304 0.000 1.080 233 S CA -0.356 58.000 58.200 0.260 0.000 1.081 233 S CB 0.457 63.751 63.200 0.157 0.000 1.009 233 S HN 0.943 nan 8.310 nan 0.000 0.502 234 Y N 0.328 120.598 120.300 -0.050 0.000 2.625 234 Y HA 0.789 5.162 4.550 -0.295 0.000 0.338 234 Y C -1.139 174.587 175.900 -0.290 0.000 1.123 234 Y CA -1.685 56.222 58.100 -0.322 0.000 1.046 234 Y CB 0.754 38.738 38.460 -0.793 0.000 1.299 234 Y HN 0.485 nan 8.280 nan 0.000 0.464 235 D N -0.047 120.197 120.400 -0.260 0.000 2.531 235 D HA 0.457 4.914 4.640 -0.305 0.000 0.244 235 D C -1.564 174.545 176.300 -0.320 0.000 1.090 235 D CA -0.726 53.081 54.000 -0.322 0.000 0.989 235 D CB 1.405 42.154 40.800 -0.085 0.000 1.433 235 D HN 0.356 nan 8.370 nan 0.000 0.492 236 F N 0.082 119.955 119.950 -0.128 0.000 2.701 236 F HA 0.266 4.608 4.527 -0.310 0.000 0.315 236 F C 0.161 175.997 175.800 0.061 0.000 1.277 236 F CA -1.049 56.740 58.000 -0.350 0.000 1.180 236 F CB -0.106 38.589 39.000 -0.508 0.000 1.273 236 F HN 0.306 nan 8.300 nan 0.000 0.532 237 D N 0.983 121.606 120.400 0.372 0.000 2.525 237 D HA -0.061 4.396 4.640 -0.305 0.000 0.235 237 D C 1.401 177.889 176.300 0.312 0.000 1.137 237 D CA 0.513 54.697 54.000 0.306 0.000 0.868 237 D CB 1.005 41.986 40.800 0.302 0.000 1.180 237 D HN 0.222 nan 8.370 nan 0.000 0.465 238 E N 2.674 122.960 120.200 0.144 0.000 2.267 238 E HA -0.224 3.943 4.350 -0.305 0.000 0.197 238 E C 1.463 178.038 176.600 -0.042 0.000 0.998 238 E CA 0.556 56.993 56.400 0.063 0.000 0.830 238 E CB -0.025 29.677 29.700 0.003 0.000 0.751 238 E HN 0.750 nan 8.360 nan 0.000 0.491 239 E N -0.324 119.797 120.200 -0.131 0.000 2.085 239 E HA -0.183 3.983 4.350 -0.305 0.000 0.194 239 E C 1.207 177.468 176.600 -0.565 0.000 0.994 239 E CA 1.183 57.319 56.400 -0.440 0.000 0.801 239 E CB -0.034 29.232 29.700 -0.722 0.000 0.743 239 E HN 0.270 nan 8.360 nan 0.000 0.453 240 F N -2.112 117.840 119.950 0.004 0.000 2.717 240 F HA 0.217 4.563 4.527 -0.300 0.000 0.297 240 F C 0.904 176.429 175.800 -0.457 0.000 1.113 240 F CA -0.283 57.599 58.000 -0.196 0.000 1.319 240 F CB 0.571 39.435 39.000 -0.227 0.000 1.097 240 F HN -0.065 nan 8.300 nan 0.000 0.595 241 F N -0.390 119.632 119.950 0.120 0.000 2.654 241 F HA 0.112 4.452 4.527 -0.311 0.000 0.303 241 F C 2.160 177.937 175.800 -0.038 0.000 1.099 241 F CA -0.138 57.890 58.000 0.046 0.000 1.270 241 F CB -0.190 38.852 39.000 0.070 0.000 1.024 241 F HN -0.107 nan 8.300 nan 0.000 0.548 242 S N -0.811 114.872 115.700 -0.028 0.000 2.400 242 S HA -0.215 4.071 4.470 -0.305 0.000 0.232 242 S C 1.542 175.994 174.600 -0.248 0.000 1.025 242 S CA 1.430 59.517 58.200 -0.188 0.000 0.993 242 S CB -0.538 62.458 63.200 -0.341 0.000 0.808 242 S HN 0.455 nan 8.310 nan 0.000 0.478 243 H N 0.942 120.015 119.070 0.005 0.000 2.575 243 H HA 0.254 4.626 4.556 -0.306 0.000 0.267 243 H C 0.083 175.419 175.328 0.013 0.000 0.966 243 H CA 0.570 56.618 56.048 0.000 0.000 1.165 243 H CB -0.141 29.612 29.762 -0.014 0.000 1.433 243 H HN 0.381 nan 8.280 nan 0.000 0.544 244 T N 2.196 116.822 114.554 0.119 0.000 2.884 244 T HA 0.152 4.319 4.350 -0.305 0.000 0.298 244 T C 0.789 175.495 174.700 0.009 0.000 0.998 244 T CA -0.441 61.709 62.100 0.084 0.000 1.124 244 T CB 1.374 70.336 68.868 0.157 0.000 0.931 244 T HN 0.295 nan 8.240 nan 0.000 0.531 245 S N 2.681 118.379 115.700 -0.003 0.000 2.593 245 S HA 0.128 4.414 4.470 -0.305 0.000 0.269 245 S C 1.190 175.715 174.600 -0.125 0.000 1.334 245 S CA -0.677 57.508 58.200 -0.026 0.000 1.015 245 S CB 0.744 63.976 63.200 0.054 0.000 0.912 245 S HN 0.613 nan 8.310 nan 0.000 0.541 246 E N 1.064 121.211 120.200 -0.088 0.000 2.110 246 E HA -0.065 4.101 4.350 -0.305 0.000 0.193 246 E C 1.897 178.424 176.600 -0.122 0.000 0.988 246 E CA 0.979 57.307 56.400 -0.119 0.000 0.804 246 E CB -0.513 29.151 29.700 -0.060 0.000 0.745 246 E HN 0.714 nan 8.360 nan 0.000 0.458 247 L N 0.422 121.612 121.223 -0.054 0.000 2.131 247 L HA -0.162 3.995 4.340 -0.305 0.000 0.210 247 L C 2.466 179.180 176.870 -0.260 0.000 1.092 247 L CA 1.013 55.867 54.840 0.022 0.000 0.759 247 L CB -0.459 41.720 42.059 0.199 0.000 0.903 247 L HN 0.068 nan 8.230 nan 0.000 0.435 248 A N 0.098 122.465 122.820 -0.754 0.000 1.902 248 A HA -0.219 3.918 4.320 -0.305 0.000 0.217 248 A C 2.310 179.484 177.584 -0.684 0.000 1.181 248 A CA 1.606 52.808 52.037 -1.392 0.000 0.623 248 A CB -0.304 17.983 19.000 -1.188 0.000 0.818 248 A HN 0.309 nan 8.150 nan 0.000 0.443 249 K N -0.745 119.334 120.400 -0.535 0.000 2.097 249 K HA -0.168 3.968 4.320 -0.305 0.000 0.205 249 K C 1.757 178.196 176.600 -0.268 0.000 1.050 249 K CA 1.492 57.380 56.287 -0.665 0.000 0.938 249 K CB -0.200 31.702 32.500 -0.997 0.000 0.718 249 K HN 0.587 nan 8.250 nan 0.000 0.442 250 D N 0.320 120.645 120.400 -0.124 0.000 2.117 250 D HA -0.169 4.287 4.640 -0.305 0.000 0.198 250 D C 1.668 178.013 176.300 0.076 0.000 0.982 250 D CA 0.782 54.820 54.000 0.063 0.000 0.828 250 D CB -0.025 40.883 40.800 0.180 0.000 0.967 250 D HN 0.131 nan 8.370 nan 0.000 0.464 251 F N 0.728 120.524 119.950 -0.257 0.000 2.069 251 F HA -0.143 4.191 4.527 -0.321 0.000 0.298 251 F C 2.008 177.689 175.800 -0.199 0.000 1.113 251 F CA 1.555 59.255 58.000 -0.499 0.000 1.214 251 F CB -0.203 38.502 39.000 -0.491 0.000 0.978 251 F HN -0.013 nan 8.300 nan 0.000 0.474 252 I N 0.060 120.617 120.570 -0.021 0.000 2.179 252 I HA -0.306 3.681 4.170 -0.305 0.000 0.242 252 I C 2.635 178.747 176.117 -0.008 0.000 1.088 252 I CA 1.530 62.823 61.300 -0.012 0.000 1.357 252 I CB -0.577 37.550 38.000 0.211 0.000 1.051 252 I HN 0.096 nan 8.210 nan 0.000 0.409 253 R N 1.244 121.836 120.500 0.153 0.000 2.120 253 R HA -0.159 3.998 4.340 -0.305 0.000 0.234 253 R C 2.038 178.384 176.300 0.076 0.000 1.123 253 R CA 1.342 57.568 56.100 0.210 0.000 0.975 253 R CB 0.013 30.471 30.300 0.263 0.000 0.866 253 R HN 0.298 nan 8.270 nan 0.000 0.446 254 K N -0.194 120.203 120.400 -0.004 0.000 2.432 254 K HA -0.022 4.115 4.320 -0.305 0.000 0.196 254 K C 1.546 178.097 176.600 -0.081 0.000 1.038 254 K CA 0.562 56.837 56.287 -0.021 0.000 0.986 254 K CB 0.279 32.778 32.500 -0.002 0.000 0.782 254 K HN 0.231 nan 8.250 nan 0.000 0.485 255 L N -0.043 121.076 121.223 -0.173 0.000 2.425 255 L HA 0.104 4.261 4.340 -0.305 0.000 0.215 255 L C 0.795 177.570 176.870 -0.158 0.000 1.065 255 L CA 0.132 54.865 54.840 -0.179 0.000 0.842 255 L CB 0.292 42.162 42.059 -0.314 0.000 1.033 255 L HN 0.042 nan 8.230 nan 0.000 0.474 256 L N 2.719 123.776 121.223 -0.276 0.000 2.648 256 L HA 0.211 4.368 4.340 -0.305 0.000 0.238 256 L C -0.452 176.410 176.870 -0.014 0.000 1.316 256 L CA -0.383 54.135 54.840 -0.536 0.000 1.241 256 L CB -0.147 41.423 42.059 -0.815 0.000 1.499 256 L HN -0.004 nan 8.230 nan 0.000 0.411 257 V N -2.873 117.184 119.914 0.238 0.000 2.656 257 V HA 0.368 4.305 4.120 -0.305 0.000 0.307 257 V C 0.809 177.131 176.094 0.380 0.000 1.051 257 V CA -0.947 61.534 62.300 0.301 0.000 0.893 257 V CB 2.322 34.249 31.823 0.173 0.000 0.999 257 V HN 0.375 nan 8.190 nan 0.000 0.426 258 K N 2.117 122.680 120.400 0.271 0.000 2.026 258 K HA -0.064 4.073 4.320 -0.305 0.000 0.208 258 K C 1.003 177.637 176.600 0.057 0.000 1.048 258 K CA 1.560 57.915 56.287 0.113 0.000 0.929 258 K CB 0.133 32.662 32.500 0.049 0.000 0.713 258 K HN 0.926 nan 8.250 nan 0.000 0.439 259 E N 1.216 121.459 120.200 0.071 0.000 2.265 259 E HA -0.042 4.124 4.350 -0.305 0.000 0.272 259 E C 0.558 177.192 176.600 0.056 0.000 1.067 259 E CA -0.042 56.384 56.400 0.044 0.000 0.900 259 E CB 0.954 30.681 29.700 0.044 0.000 1.017 259 E HN 0.377 nan 8.360 nan 0.000 0.431 260 T N 2.923 117.499 114.554 0.036 0.000 2.788 260 T HA -0.170 3.997 4.350 -0.305 0.000 0.268 260 T C 1.612 176.344 174.700 0.054 0.000 1.044 260 T CA 0.659 62.788 62.100 0.049 0.000 1.139 260 T CB -0.015 68.870 68.868 0.028 0.000 0.867 260 T HN 0.326 nan 8.240 nan 0.000 0.454 261 R N 1.366 121.891 120.500 0.042 0.000 2.120 261 R HA 0.170 4.327 4.340 -0.305 0.000 0.234 261 R C 2.381 178.711 176.300 0.051 0.000 1.123 261 R CA 1.222 57.347 56.100 0.041 0.000 0.975 261 R CB -0.478 29.840 30.300 0.031 0.000 0.866 261 R HN 0.597 nan 8.270 nan 0.000 0.446 262 K N -0.036 120.398 120.400 0.057 0.000 2.314 262 K HA 0.057 4.194 4.320 -0.305 0.000 0.198 262 K C 0.434 177.078 176.600 0.073 0.000 1.045 262 K CA 0.001 56.326 56.287 0.063 0.000 0.988 262 K CB 0.286 32.824 32.500 0.064 0.000 0.783 262 K HN -0.068 nan 8.250 nan 0.000 0.484 263 R N 1.536 122.086 120.500 0.084 0.000 2.679 263 R HA 0.055 4.212 4.340 -0.305 0.000 0.268 263 R C -0.306 176.036 176.300 0.070 0.000 1.044 263 R CA -0.178 55.975 56.100 0.088 0.000 1.105 263 R CB 0.375 30.750 30.300 0.125 0.000 0.989 263 R HN 0.136 nan 8.270 nan 0.000 0.447 264 L N 3.101 124.351 121.223 0.045 0.000 2.485 264 L HA 0.045 4.201 4.340 -0.305 0.000 0.275 264 L C 1.074 177.986 176.870 0.071 0.000 1.207 264 L CA 0.098 54.967 54.840 0.049 0.000 0.855 264 L CB 0.598 42.660 42.059 0.006 0.000 1.114 264 L HN 0.804 nan 8.230 nan 0.000 0.485 265 T N -0.852 113.755 114.554 0.088 0.000 2.824 265 T HA 0.175 4.342 4.350 -0.305 0.000 0.277 265 T C 1.019 175.793 174.700 0.123 0.000 0.975 265 T CA -0.726 61.441 62.100 0.113 0.000 0.966 265 T CB 1.275 70.204 68.868 0.102 0.000 1.054 265 T HN 0.452 nan 8.240 nan 0.000 0.533 266 I N 0.643 121.306 120.570 0.155 0.000 2.286 266 I HA -0.120 3.866 4.170 -0.305 0.000 0.248 266 I C 2.460 178.645 176.117 0.112 0.000 1.115 266 I CA 1.548 62.917 61.300 0.115 0.000 1.392 266 I CB -0.664 37.371 38.000 0.058 0.000 1.065 266 I HN 0.596 nan 8.210 nan 0.000 0.418 267 Q N 0.143 120.009 119.800 0.111 0.000 2.123 267 Q HA -0.163 3.994 4.340 -0.305 0.000 0.199 267 Q C 2.139 178.212 176.000 0.122 0.000 0.966 267 Q CA 1.386 57.252 55.803 0.104 0.000 0.845 267 Q CB -0.131 28.659 28.738 0.087 0.000 0.907 267 Q HN 0.642 nan 8.270 nan 0.000 0.439 268 E N 0.849 121.124 120.200 0.125 0.000 2.077 268 E HA -0.150 4.017 4.350 -0.305 0.000 0.193 268 E C 1.958 178.683 176.600 0.208 0.000 0.989 268 E CA 1.015 57.503 56.400 0.146 0.000 0.800 268 E CB -0.107 29.668 29.700 0.124 0.000 0.746 268 E HN 0.303 nan 8.360 nan 0.000 0.452 269 A N 1.235 124.174 122.820 0.198 0.000 1.908 269 A HA -0.179 3.958 4.320 -0.305 0.000 0.218 269 A C 2.199 180.018 177.584 0.392 0.000 1.181 269 A CA 1.141 53.365 52.037 0.311 0.000 0.627 269 A CB -0.698 18.438 19.000 0.225 0.000 0.818 269 A HN 0.153 nan 8.150 nan 0.000 0.445 270 L N -1.437 119.934 121.223 0.247 0.000 2.131 270 L HA -0.137 4.020 4.340 -0.305 0.000 0.210 270 L C 2.760 179.736 176.870 0.176 0.000 1.092 270 L CA 1.548 56.499 54.840 0.185 0.000 0.759 270 L CB -0.265 41.869 42.059 0.125 0.000 0.903 270 L HN 0.409 nan 8.230 nan 0.000 0.435 271 R N -1.452 119.163 120.500 0.192 0.000 2.254 271 R HA -0.040 4.116 4.340 -0.305 0.000 0.195 271 R C 0.889 177.303 176.300 0.190 0.000 0.957 271 R CA -0.166 56.025 56.100 0.153 0.000 1.024 271 R CB 0.119 30.490 30.300 0.118 0.000 0.952 271 R HN 0.262 nan 8.270 nan 0.000 0.484 272 H N 1.734 120.923 119.070 0.199 0.000 3.001 272 H HA -0.005 4.371 4.556 -0.301 0.000 0.334 272 H C -1.853 173.596 175.328 0.201 0.000 1.034 272 H CA -1.000 55.197 56.048 0.248 0.000 1.420 272 H CB 1.614 31.647 29.762 0.452 0.000 1.405 272 H HN -0.009 nan 8.280 nan 0.000 0.593 273 P HA -0.133 nan 4.420 nan 0.000 0.225 273 P C 1.332 178.744 177.300 0.187 0.000 1.148 273 P CA 0.837 63.938 63.100 0.000 0.000 0.779 273 P CB -0.138 31.505 31.700 -0.094 0.000 0.780 274 W N 0.447 121.885 121.300 0.230 0.000 2.388 274 W HA -0.108 4.361 4.660 -0.318 0.000 0.294 274 W C 1.726 178.228 176.519 -0.028 0.000 1.212 274 W CA 1.184 58.595 57.345 0.111 0.000 1.271 274 W CB -0.525 28.989 29.460 0.090 0.000 1.126 274 W HN -0.207 nan 8.180 nan 0.000 0.535 275 I N -0.735 119.830 120.570 -0.009 0.000 2.400 275 I HA -0.038 3.949 4.170 -0.305 0.000 0.248 275 I C 0.520 176.571 176.117 -0.110 0.000 1.109 275 I CA 1.208 62.386 61.300 -0.203 0.000 1.425 275 I CB -1.630 36.329 38.000 -0.069 0.000 1.094 275 I HN -0.240 nan 8.210 nan 0.000 0.425 276 T N 3.570 118.123 114.554 -0.002 0.000 3.155 276 T HA 0.346 4.513 4.350 -0.305 0.000 0.384 276 T C -2.431 172.271 174.700 0.005 0.000 1.351 276 T CA -1.142 60.956 62.100 -0.002 0.000 1.198 276 T CB 1.311 70.197 68.868 0.030 0.000 1.106 276 T HN -0.097 nan 8.240 nan 0.000 0.564 277 P HA 0.051 nan 4.420 nan 0.000 0.267 277 P C 1.232 178.531 177.300 -0.001 0.000 1.200 277 P CA -0.338 62.761 63.100 -0.002 0.000 0.772 277 P CB 0.702 32.394 31.700 -0.014 0.000 0.855 278 V N -0.996 118.919 119.914 0.003 0.000 3.354 278 V HA 0.135 4.072 4.120 -0.305 0.000 0.258 278 V C 0.216 176.310 176.094 0.001 0.000 1.159 278 V CA 1.144 63.445 62.300 0.002 0.000 1.125 278 V CB -0.908 30.916 31.823 0.001 0.000 0.774 278 V HN 0.602 nan 8.190 nan 0.000 0.464 279 D N -2.139 118.262 120.400 0.001 0.000 2.643 279 D HA 0.217 4.674 4.640 -0.305 0.000 0.283 279 D C 0.381 176.681 176.300 -0.001 0.000 1.242 279 D CA -0.379 53.621 54.000 0.000 0.000 0.863 279 D CB 0.665 41.466 40.800 0.002 0.000 1.382 279 D HN -0.153 nan 8.370 nan 0.000 0.444 280 N N -0.890 117.809 118.700 -0.002 0.000 2.244 280 N HA -0.156 4.400 4.740 -0.305 0.000 0.183 280 N C 1.309 176.819 175.510 -0.000 0.000 1.016 280 N CA 1.538 54.586 53.050 -0.004 0.000 0.866 280 N CB 0.054 38.538 38.487 -0.005 0.000 0.980 280 N HN 0.380 nan 8.380 nan 0.000 0.430 281 Q N 0.009 119.811 119.800 0.003 0.000 2.030 281 Q HA -0.106 4.051 4.340 -0.305 0.000 0.204 281 Q C 1.961 177.969 176.000 0.013 0.000 0.986 281 Q CA 1.397 57.205 55.803 0.007 0.000 0.843 281 Q CB -0.347 28.396 28.738 0.008 0.000 0.904 281 Q HN 0.366 nan 8.270 nan 0.000 0.420 282 Q N -0.288 119.522 119.800 0.016 0.000 2.124 282 Q HA -0.052 4.105 4.340 -0.305 0.000 0.202 282 Q C 2.049 178.064 176.000 0.025 0.000 0.977 282 Q CA 1.556 57.376 55.803 0.028 0.000 0.850 282 Q CB -0.640 28.116 28.738 0.030 0.000 0.901 282 Q HN 0.439 nan 8.270 nan 0.000 0.429 283 A N 0.401 123.225 122.820 0.006 0.000 1.933 283 A HA -0.164 3.973 4.320 -0.305 0.000 0.218 283 A C 2.168 179.749 177.584 -0.005 0.000 1.175 283 A CA 1.537 53.568 52.037 -0.009 0.000 0.628 283 A CB -0.464 18.524 19.000 -0.021 0.000 0.814 283 A HN 0.331 nan 8.150 nan 0.000 0.444 284 M N -0.847 118.754 119.600 0.002 0.000 2.099 284 M HA -0.124 4.173 4.480 -0.305 0.000 0.262 284 M C 2.111 178.420 176.300 0.016 0.000 1.067 284 M CA 1.414 56.717 55.300 0.004 0.000 1.124 284 M CB -0.505 32.097 32.600 0.004 0.000 1.353 284 M HN 0.236 nan 8.290 nan 0.000 0.410 285 V N 0.365 120.295 119.914 0.028 0.000 2.282 285 V HA -0.318 3.619 4.120 -0.305 0.000 0.249 285 V C 2.402 178.533 176.094 0.062 0.000 1.057 285 V CA 2.150 64.476 62.300 0.044 0.000 1.032 285 V CB -0.882 30.972 31.823 0.051 0.000 0.645 285 V HN 0.475 nan 8.190 nan 0.000 0.447 286 R N -0.098 120.442 120.500 0.066 0.000 2.066 286 R HA -0.163 3.993 4.340 -0.305 0.000 0.232 286 R C 2.555 178.875 176.300 0.033 0.000 1.131 286 R CA 1.735 57.883 56.100 0.081 0.000 0.955 286 R CB -0.273 30.044 30.300 0.029 0.000 0.851 286 R HN 0.390 nan 8.270 nan 0.000 0.432 287 R N 0.506 121.007 120.500 0.001 0.000 2.127 287 R HA -0.138 4.018 4.340 -0.305 0.000 0.238 287 R C 1.322 177.623 176.300 0.001 0.000 1.134 287 R CA 1.973 58.065 56.100 -0.013 0.000 0.975 287 R CB 0.071 30.360 30.300 -0.019 0.000 0.865 287 R HN 0.379 nan 8.270 nan 0.000 0.447 288 E N -0.513 119.695 120.200 0.015 0.000 2.478 288 E HA 0.056 4.223 4.350 -0.305 0.000 0.194 288 E C -0.301 176.317 176.600 0.030 0.000 1.045 288 E CA -0.078 56.332 56.400 0.017 0.000 0.868 288 E CB 0.647 30.359 29.700 0.019 0.000 0.885 288 E HN 0.088 nan 8.360 nan 0.000 0.505 289 S N 1.346 117.076 115.700 0.050 0.000 2.499 289 S HA 0.243 4.530 4.470 -0.305 0.000 0.275 289 S C 0.018 174.648 174.600 0.049 0.000 1.257 289 S CA -0.703 57.540 58.200 0.072 0.000 1.050 289 S CB 1.261 64.530 63.200 0.115 0.000 0.937 289 S HN 0.139 nan 8.310 nan 0.000 0.490 290 V N 1.436 121.365 119.914 0.025 0.000 2.881 290 V HA 0.763 4.700 4.120 -0.305 0.000 0.316 290 V C -0.289 175.768 176.094 -0.063 0.000 1.070 290 V CA -0.892 61.383 62.300 -0.042 0.000 0.976 290 V CB 1.538 33.293 31.823 -0.114 0.000 1.038 290 V HN 0.475 nan 8.190 nan 0.000 0.446 291 V N 2.711 122.567 119.914 -0.097 0.000 2.439 291 V HA 0.351 4.287 4.120 -0.305 0.000 0.282 291 V C 0.415 176.396 176.094 -0.188 0.000 1.039 291 V CA -0.437 61.796 62.300 -0.113 0.000 0.913 291 V CB 1.211 32.960 31.823 -0.123 0.000 0.983 291 V HN 0.989 nan 8.190 nan 0.000 0.460 292 N N 4.251 122.844 118.700 -0.178 0.000 2.406 292 N HA 0.045 4.602 4.740 -0.305 0.000 0.269 292 N C 0.585 176.072 175.510 -0.040 0.000 1.210 292 N CA -0.206 52.755 53.050 -0.149 0.000 0.966 292 N CB 0.884 39.348 38.487 -0.037 0.000 1.293 292 N HN 0.520 nan 8.380 nan 0.000 0.491 293 L N 3.082 124.268 121.223 -0.062 0.000 2.275 293 L HA 0.013 4.170 4.340 -0.305 0.000 0.215 293 L C 1.971 178.886 176.870 0.076 0.000 1.119 293 L CA 1.214 56.053 54.840 -0.001 0.000 0.790 293 L CB -0.428 41.587 42.059 -0.073 0.000 0.919 293 L HN 0.544 nan 8.230 nan 0.000 0.443 294 E N -0.604 119.619 120.200 0.038 0.000 2.150 294 E HA -0.158 4.009 4.350 -0.305 0.000 0.193 294 E C 1.818 178.465 176.600 0.079 0.000 0.985 294 E CA 0.901 57.331 56.400 0.051 0.000 0.814 294 E CB -0.205 29.511 29.700 0.027 0.000 0.752 294 E HN 0.653 nan 8.360 nan 0.000 0.466 295 N N 0.083 118.843 118.700 0.100 0.000 2.142 295 N HA -0.118 4.439 4.740 -0.305 0.000 0.186 295 N C 1.736 177.316 175.510 0.117 0.000 1.023 295 N CA 0.574 53.705 53.050 0.136 0.000 0.852 295 N CB -0.207 38.396 38.487 0.193 0.000 0.998 295 N HN 0.028 nan 8.380 nan 0.000 0.424 296 F N 2.208 122.147 119.950 -0.019 0.000 2.134 296 F HA -0.065 4.272 4.527 -0.318 0.000 0.299 296 F C 2.358 178.157 175.800 -0.001 0.000 1.097 296 F CA 1.319 59.285 58.000 -0.057 0.000 1.264 296 F CB 0.061 38.974 39.000 -0.144 0.000 1.001 296 F HN -0.128 nan 8.300 nan 0.000 0.479 297 R N 0.251 120.815 120.500 0.107 0.000 2.062 297 R HA -0.159 3.998 4.340 -0.305 0.000 0.229 297 R C 2.341 178.666 176.300 0.041 0.000 1.128 297 R CA 1.565 57.715 56.100 0.083 0.000 0.960 297 R CB -0.427 29.935 30.300 0.103 0.000 0.855 297 R HN 0.234 nan 8.270 nan 0.000 0.432 298 K N 0.702 121.124 120.400 0.037 0.000 2.034 298 K HA -0.245 3.892 4.320 -0.305 0.000 0.214 298 K C 2.086 178.687 176.600 0.002 0.000 1.051 298 K CA 1.870 58.175 56.287 0.030 0.000 0.931 298 K CB 0.053 32.584 32.500 0.052 0.000 0.715 298 K HN 0.096 nan 8.250 nan 0.000 0.446 299 Q N -0.884 118.897 119.800 -0.032 0.000 2.172 299 Q HA -0.167 3.990 4.340 -0.305 0.000 0.200 299 Q C 2.037 177.995 176.000 -0.069 0.000 0.964 299 Q CA 1.288 57.055 55.803 -0.059 0.000 0.855 299 Q CB -0.282 28.402 28.738 -0.090 0.000 0.918 299 Q HN 0.510 nan 8.270 nan 0.000 0.444 300 Y N 1.376 121.520 120.300 -0.259 0.000 2.200 300 Y HA -0.188 4.175 4.550 -0.313 0.000 0.290 300 Y C 2.198 178.052 175.900 -0.076 0.000 1.137 300 Y CA 0.945 58.921 58.100 -0.207 0.000 1.163 300 Y CB -0.193 38.062 38.460 -0.341 0.000 0.988 300 Y HN -0.186 nan 8.280 nan 0.000 0.518 301 V N 0.941 120.820 119.914 -0.058 0.000 2.332 301 V HA -0.347 3.590 4.120 -0.305 0.000 0.248 301 V C 2.392 178.411 176.094 -0.125 0.000 1.055 301 V CA 2.375 64.618 62.300 -0.095 0.000 1.038 301 V CB -0.602 31.224 31.823 0.005 0.000 0.651 301 V HN 0.361 nan 8.190 nan 0.000 0.450 302 R N -0.068 120.382 120.500 -0.085 0.000 2.120 302 R HA -0.059 4.098 4.340 -0.305 0.000 0.234 302 R C 1.224 177.471 176.300 -0.089 0.000 1.123 302 R CA 0.786 56.847 56.100 -0.066 0.000 0.975 302 R CB -0.226 30.053 30.300 -0.036 0.000 0.866 302 R HN 0.469 nan 8.270 nan 0.000 0.446 303 R N 1.252 121.671 120.500 -0.134 0.000 3.710 303 R HA 0.224 4.381 4.340 -0.305 0.000 0.201 303 R C 0.263 176.425 176.300 -0.230 0.000 1.641 303 R CA 0.098 56.111 56.100 -0.146 0.000 1.390 303 R CB 0.080 30.310 30.300 -0.116 0.000 1.341 303 R HN 0.166 nan 8.270 nan 0.000 0.728 304 R N 0.000 120.407 120.500 -0.155 0.000 2.786 304 R HA 0.000 4.157 4.340 -0.305 0.000 0.208 304 R CA 0.000 56.016 56.100 -0.140 0.000 0.921 304 R CB 0.000 30.183 30.300 -0.194 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535