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 1nfr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGXGA SHVRAXVAEG AKVVFGDILD EEGKAXAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPXKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPXT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 G N 4.398 113.190 108.800 -0.013 0.000 2.153 3 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 3 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 3 G C 0.674 175.562 174.900 -0.021 0.000 0.994 3 G CA 0.646 45.735 45.100 -0.018 0.000 0.698 3 G HN 0.742 nan 8.290 nan 0.000 0.521 4 R N -0.766 119.724 120.500 -0.017 0.000 2.235 4 R HA 0.233 4.574 4.340 0.001 0.000 0.213 4 R C 1.719 177.999 176.300 -0.035 0.000 1.059 4 R CA 0.964 57.053 56.100 -0.019 0.000 0.997 4 R CB -0.038 30.260 30.300 -0.004 0.000 0.884 4 R HN 0.510 nan 8.270 nan 0.000 0.462 5 L N 0.235 121.435 121.223 -0.038 0.000 3.122 5 L HA 0.192 4.532 4.340 0.001 0.000 0.274 5 L C -0.189 176.648 176.870 -0.055 0.000 1.222 5 L CA -0.319 54.491 54.840 -0.050 0.000 1.028 5 L CB 1.078 43.111 42.059 -0.045 0.000 1.386 5 L HN -0.063 nan 8.230 nan 0.000 0.578 6 T N 0.705 115.229 114.554 -0.050 0.000 2.908 6 T HA 0.235 4.586 4.350 0.001 0.000 0.301 6 T C 1.278 175.940 174.700 -0.064 0.000 1.019 6 T CA 1.322 63.392 62.100 -0.050 0.000 1.152 6 T CB 0.951 69.797 68.868 -0.038 0.000 0.966 6 T HN 0.644 nan 8.240 nan 0.000 0.540 7 G N 2.939 111.704 108.800 -0.058 0.000 2.199 7 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 7 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 7 G C 0.091 174.937 174.900 -0.089 0.000 0.982 7 G CA 0.022 45.083 45.100 -0.064 0.000 0.632 7 G HN 0.659 nan 8.290 nan 0.000 0.529 8 K N 0.270 120.629 120.400 -0.069 0.000 2.156 8 K HA 0.607 4.928 4.320 0.001 0.000 0.271 8 K C -0.234 176.448 176.600 0.136 0.000 0.995 8 K CA -0.622 55.676 56.287 0.018 0.000 0.890 8 K CB 2.486 34.968 32.500 -0.029 0.000 1.073 8 K HN 0.036 nan 8.250 nan 0.000 0.454 9 V N 2.259 122.396 119.914 0.372 0.000 2.417 9 V HA 0.562 4.683 4.120 0.001 0.000 0.291 9 V C -0.279 175.867 176.094 0.087 0.000 1.024 9 V CA -0.724 61.649 62.300 0.122 0.000 0.861 9 V CB 1.323 33.211 31.823 0.108 0.000 0.985 9 V HN 0.937 nan 8.190 nan 0.000 0.436 10 A N 4.572 127.424 122.820 0.054 0.000 2.386 10 A HA 0.994 5.314 4.320 0.001 0.000 0.308 10 A C -1.395 176.253 177.584 0.106 0.000 1.128 10 A CA -0.676 51.402 52.037 0.068 0.000 0.789 10 A CB 1.802 20.831 19.000 0.049 0.000 1.325 10 A HN 0.869 nan 8.150 nan 0.000 0.437 11 L N 1.077 122.369 121.223 0.116 0.000 2.406 11 L HA 0.708 5.049 4.340 0.001 0.000 0.272 11 L C -1.488 175.479 176.870 0.161 0.000 0.980 11 L CA -0.369 54.560 54.840 0.148 0.000 0.831 11 L CB 1.783 43.938 42.059 0.160 0.000 1.253 11 L HN 0.387 nan 8.230 nan 0.000 0.406 12 V N 4.106 124.128 119.914 0.179 0.000 2.407 12 V HA 0.567 4.687 4.120 0.001 0.000 0.291 12 V C 0.093 176.282 176.094 0.158 0.000 1.018 12 V CA -0.378 62.031 62.300 0.182 0.000 0.842 12 V CB 1.700 33.638 31.823 0.190 0.000 0.996 12 V HN 0.918 nan 8.190 nan 0.000 0.426 13 S N 3.042 118.818 115.700 0.126 0.000 2.565 13 S HA 0.597 5.067 4.470 0.001 0.000 0.274 13 S C 1.036 175.681 174.600 0.076 0.000 1.309 13 S CA 0.258 58.470 58.200 0.020 0.000 1.043 13 S CB 1.324 64.535 63.200 0.019 0.000 0.939 13 S HN 2.230 nan 8.310 nan 0.000 0.504 14 G N 1.683 110.509 108.800 0.043 0.000 2.249 14 G HA2 -0.148 3.812 3.960 0.001 0.000 0.273 14 G HA3 -0.148 3.812 3.960 0.001 0.000 0.273 14 G C 0.612 175.583 174.900 0.118 0.000 1.036 14 G CA -0.044 45.102 45.100 0.076 0.000 0.824 14 G HN 1.569 nan 8.290 nan 0.000 0.504 15 G N -0.918 108.006 108.800 0.208 0.000 3.383 15 G HA2 0.526 4.486 3.960 0.001 0.000 0.251 15 G HA3 0.526 4.486 3.960 0.001 0.000 0.251 15 G C 1.298 176.317 174.900 0.200 0.000 1.203 15 G CA 1.142 46.351 45.100 0.182 0.000 0.852 15 G HN 1.331 nan 8.290 nan 0.000 0.531 16 A N 0.535 123.494 122.820 0.232 0.000 2.123 16 A HA 0.442 4.762 4.320 0.001 0.000 0.214 16 A C 1.447 179.052 177.584 0.035 0.000 1.152 16 A CA 0.819 52.958 52.037 0.168 0.000 0.728 16 A CB -0.014 19.061 19.000 0.125 0.000 0.814 16 A HN 0.591 nan 8.150 nan 0.000 0.464 17 R N -4.355 116.149 120.500 0.007 0.000 2.921 17 R HA 0.500 4.840 4.340 0.001 0.000 0.268 17 R C 0.440 176.713 176.300 -0.045 0.000 1.008 17 R CA -0.406 55.679 56.100 -0.025 0.000 0.876 17 R CB -0.502 29.794 30.300 -0.006 0.000 1.395 17 R HN 1.254 nan 8.270 nan 0.000 0.443 21 A N 1.055 123.758 122.820 -0.196 0.000 1.898 21 A HA 0.160 4.481 4.320 0.001 0.000 0.216 21 A C 2.511 179.970 177.584 -0.208 0.000 1.181 21 A CA 2.740 54.641 52.037 -0.227 0.000 0.620 21 A CB -0.788 18.109 19.000 -0.171 0.000 0.819 21 A HN 0.847 nan 8.150 nan 0.000 0.442 22 S N -1.098 114.474 115.700 -0.214 0.000 2.359 22 S HA -0.229 4.242 4.470 0.001 0.000 0.224 22 S C 2.062 176.628 174.600 -0.057 0.000 1.035 22 S CA 1.701 59.811 58.200 -0.149 0.000 1.018 22 S CB -0.578 62.519 63.200 -0.171 0.000 0.876 22 S HN 0.716 nan 8.310 nan 0.000 0.448 23 H N 0.743 119.780 119.070 -0.055 0.000 2.352 23 H HA -0.027 4.529 4.556 0.001 0.000 0.299 23 H C 2.333 177.619 175.328 -0.070 0.000 1.097 23 H CA 1.562 57.583 56.048 -0.046 0.000 1.311 23 H CB -1.128 28.619 29.762 -0.024 0.000 1.377 23 H HN 0.292 nan 8.280 nan 0.000 0.504 24 V N 1.222 121.131 119.914 -0.009 0.000 2.255 24 V HA -0.270 3.851 4.120 0.001 0.000 0.247 24 V C 2.602 178.640 176.094 -0.094 0.000 1.051 24 V CA 1.982 64.216 62.300 -0.109 0.000 1.018 24 V CB -0.429 31.162 31.823 -0.386 0.000 0.641 24 V HN 0.325 nan 8.190 nan 0.000 0.445 25 R N 0.226 120.661 120.500 -0.109 0.000 2.083 25 R HA -0.027 4.314 4.340 0.001 0.000 0.237 25 R C 1.464 177.743 176.300 -0.034 0.000 1.137 25 R CA 1.142 57.197 56.100 -0.074 0.000 0.951 25 R CB -0.567 29.688 30.300 -0.074 0.000 0.851 25 R HN 0.550 nan 8.270 nan 0.000 0.434 29 A N -0.031 122.775 122.820 -0.024 0.000 2.076 29 A HA -0.150 4.170 4.320 0.001 0.000 0.220 29 A C 1.552 179.126 177.584 -0.016 0.000 1.160 29 A CA 2.003 54.029 52.037 -0.017 0.000 0.653 29 A CB -0.198 18.795 19.000 -0.012 0.000 0.801 29 A HN 0.519 nan 8.150 nan 0.000 0.455 30 E N -1.386 118.802 120.200 -0.020 0.000 2.444 30 E HA 0.258 4.608 4.350 0.001 0.000 0.191 30 E C 1.085 177.668 176.600 -0.029 0.000 1.041 30 E CA 0.566 56.954 56.400 -0.020 0.000 0.883 30 E CB -0.068 29.621 29.700 -0.018 0.000 1.024 30 E HN 0.754 nan 8.360 nan 0.000 0.470 31 G N 0.783 109.562 108.800 -0.035 0.000 2.157 31 G HA2 -0.258 3.703 3.960 0.001 0.000 0.239 31 G HA3 -0.258 3.703 3.960 0.001 0.000 0.239 31 G C 0.487 175.348 174.900 -0.066 0.000 0.982 31 G CA 0.105 45.179 45.100 -0.044 0.000 0.650 31 G HN 0.482 nan 8.290 nan 0.000 0.527 32 A N 0.036 122.813 122.820 -0.072 0.000 2.302 32 A HA 0.723 5.044 4.320 0.001 0.000 0.285 32 A C 0.327 177.806 177.584 -0.175 0.000 1.105 32 A CA -0.238 51.741 52.037 -0.097 0.000 0.816 32 A CB 0.695 19.657 19.000 -0.063 0.000 1.067 32 A HN 0.145 nan 8.150 nan 0.000 0.489 33 K N 0.994 121.212 120.400 -0.302 0.000 2.183 33 K HA 0.567 4.888 4.320 0.001 0.000 0.274 33 K C -1.061 175.276 176.600 -0.438 0.000 1.009 33 K CA -0.345 55.538 56.287 -0.674 0.000 0.888 33 K CB 1.549 33.194 32.500 -1.425 0.000 1.078 33 K HN 0.362 nan 8.250 nan 0.000 0.459 34 V N 2.529 122.303 119.914 -0.233 0.000 2.638 34 V HA 0.368 4.489 4.120 0.001 0.000 0.306 34 V C -0.388 175.903 176.094 0.327 0.000 1.052 34 V CA -1.083 61.260 62.300 0.072 0.000 0.885 34 V CB 2.236 34.114 31.823 0.091 0.000 0.999 34 V HN 0.389 nan 8.190 nan 0.000 0.424 35 V N 5.579 125.690 119.914 0.329 0.000 2.398 35 V HA 0.626 4.747 4.120 0.001 0.000 0.286 35 V C -0.594 175.672 176.094 0.287 0.000 1.026 35 V CA -0.469 62.002 62.300 0.286 0.000 0.868 35 V CB 1.280 33.210 31.823 0.178 0.000 0.982 35 V HN 0.801 nan 8.190 nan 0.000 0.443 36 F N 2.251 122.243 119.950 0.070 0.000 2.547 36 F HA 0.955 5.483 4.527 0.001 0.000 0.316 36 F C 0.165 175.946 175.800 -0.032 0.000 1.121 36 F CA -0.737 57.294 58.000 0.051 0.000 0.911 36 F CB 1.698 40.767 39.000 0.116 0.000 1.179 36 F HN 0.590 nan 8.300 nan 0.000 0.443 37 G N 1.496 110.249 108.800 -0.078 0.000 2.473 37 G HA2 0.597 4.557 3.960 0.001 0.000 0.321 37 G HA3 0.597 4.557 3.960 0.001 0.000 0.321 37 G C -2.055 172.785 174.900 -0.101 0.000 1.200 37 G CA -0.443 44.458 45.100 -0.332 0.000 0.963 37 G HN 0.838 nan 8.290 nan 0.000 0.483 38 D N -1.016 119.296 120.400 -0.147 0.000 2.865 38 D HA 0.105 4.746 4.640 0.001 0.000 0.343 38 D C 0.363 176.564 176.300 -0.165 0.000 1.372 38 D CA -0.358 53.631 54.000 -0.020 0.000 0.862 38 D CB 1.301 42.238 40.800 0.229 0.000 1.425 38 D HN 0.433 nan 8.370 nan 0.000 0.501 39 I N -0.805 119.720 120.570 -0.075 0.000 4.154 39 I HA 0.363 4.534 4.170 0.001 0.000 0.334 39 I C 0.001 176.172 176.117 0.091 0.000 1.371 39 I CA -0.162 61.089 61.300 -0.082 0.000 1.110 39 I CB 0.408 38.373 38.000 -0.058 0.000 1.085 39 I HN -0.019 nan 8.210 nan 0.000 0.398 40 L N 2.499 123.785 121.223 0.105 0.000 2.589 40 L HA 0.336 4.677 4.340 0.001 0.000 0.244 40 L C 0.438 177.325 176.870 0.029 0.000 1.159 40 L CA -0.347 54.533 54.840 0.066 0.000 1.074 40 L CB 0.264 42.343 42.059 0.032 0.000 1.391 40 L HN 0.059 nan 8.230 nan 0.000 0.423 41 D N 1.181 121.652 120.400 0.118 0.000 2.133 41 D HA -0.206 4.435 4.640 0.001 0.000 0.195 41 D C 1.658 177.887 176.300 -0.119 0.000 0.997 41 D CA 1.580 55.632 54.000 0.087 0.000 0.840 41 D CB 0.301 41.233 40.800 0.221 0.000 0.947 41 D HN 0.489 nan 8.370 nan 0.000 0.452 42 E N 1.343 121.511 120.200 -0.054 0.000 2.023 42 E HA -0.176 4.175 4.350 0.001 0.000 0.196 42 E C 2.073 178.604 176.600 -0.115 0.000 1.003 42 E CA 1.110 57.472 56.400 -0.064 0.000 0.809 42 E CB -0.475 29.209 29.700 -0.028 0.000 0.755 42 E HN 0.415 nan 8.360 nan 0.000 0.449 43 E N 0.243 120.378 120.200 -0.109 0.000 2.118 43 E HA -0.140 4.211 4.350 0.001 0.000 0.195 43 E C 2.211 178.697 176.600 -0.191 0.000 0.992 43 E CA 0.961 57.298 56.400 -0.105 0.000 0.804 43 E CB -0.362 29.302 29.700 -0.060 0.000 0.741 43 E HN 0.409 nan 8.360 nan 0.000 0.458 44 G N 1.519 110.051 108.800 -0.448 0.000 2.421 44 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 44 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 44 G C 1.449 175.912 174.900 -0.728 0.000 1.171 44 G CA 0.682 45.173 45.100 -1.015 0.000 0.775 44 G HN 0.116 nan 8.290 nan 0.000 0.543 45 K N 0.729 120.814 120.400 -0.525 0.000 2.097 45 K HA 0.184 4.505 4.320 0.001 0.000 0.205 45 K C 1.914 178.477 176.600 -0.062 0.000 1.050 45 K CA 0.354 56.539 56.287 -0.170 0.000 0.938 45 K CB -0.183 32.273 32.500 -0.072 0.000 0.718 45 K HN 0.359 nan 8.250 nan 0.000 0.442 49 A N 1.398 124.280 122.820 0.104 0.000 1.929 49 A HA 0.012 4.332 4.320 0.001 0.000 0.216 49 A C 1.706 179.328 177.584 0.063 0.000 1.176 49 A CA 1.757 53.835 52.037 0.069 0.000 0.628 49 A CB -0.556 18.469 19.000 0.041 0.000 0.816 49 A HN 0.758 nan 8.150 nan 0.000 0.444 50 E N -0.286 119.949 120.200 0.057 0.000 2.435 50 E HA 0.066 4.416 4.350 0.001 0.000 0.195 50 E C 0.891 177.521 176.600 0.049 0.000 1.029 50 E CA 0.592 57.016 56.400 0.041 0.000 0.865 50 E CB -0.179 29.534 29.700 0.022 0.000 0.833 50 E HN 0.567 nan 8.360 nan 0.000 0.510 51 L N 0.214 121.485 121.223 0.079 0.000 3.069 51 L HA 0.430 4.770 4.340 0.001 0.000 0.271 51 L C 1.983 178.928 176.870 0.126 0.000 1.201 51 L CA 0.036 54.929 54.840 0.088 0.000 1.015 51 L CB 0.545 42.658 42.059 0.091 0.000 1.371 51 L HN 0.105 nan 8.230 nan 0.000 0.574 52 A N 0.623 123.515 122.820 0.119 0.000 1.985 52 A HA -0.296 4.025 4.320 0.001 0.000 0.223 52 A C 1.874 179.541 177.584 0.137 0.000 1.189 52 A CA 2.469 54.580 52.037 0.124 0.000 0.658 52 A CB -0.323 18.729 19.000 0.087 0.000 0.820 52 A HN 0.439 nan 8.150 nan 0.000 0.464 53 D N -1.201 119.269 120.400 0.116 0.000 2.213 53 D HA 0.160 4.800 4.640 0.001 0.000 0.205 53 D C 1.753 178.150 176.300 0.162 0.000 0.961 53 D CA 1.293 55.368 54.000 0.125 0.000 0.853 53 D CB -0.007 40.842 40.800 0.082 0.000 0.967 53 D HN 0.501 nan 8.370 nan 0.000 0.496 54 A N -0.201 122.692 122.820 0.122 0.000 2.431 54 A HA 0.594 4.915 4.320 0.001 0.000 0.239 54 A C 0.685 178.306 177.584 0.063 0.000 1.230 54 A CA 0.151 52.209 52.037 0.035 0.000 0.928 54 A CB 0.622 19.603 19.000 -0.031 0.000 1.006 54 A HN 0.148 nan 8.150 nan 0.000 0.520 55 A N -0.089 122.882 122.820 0.253 0.000 2.527 55 A HA 0.874 5.195 4.320 0.001 0.000 0.293 55 A C -0.954 176.883 177.584 0.420 0.000 1.117 55 A CA -0.738 51.520 52.037 0.367 0.000 0.723 55 A CB 1.279 20.497 19.000 0.363 0.000 1.313 55 A HN 0.103 nan 8.150 nan 0.000 0.411 56 R N 0.095 120.830 120.500 0.392 0.000 2.522 56 R HA 0.308 4.649 4.340 0.001 0.000 0.283 56 R C -2.043 174.169 176.300 -0.146 0.000 1.074 56 R CA -0.380 55.807 56.100 0.145 0.000 0.925 56 R CB 1.582 31.927 30.300 0.075 0.000 1.205 56 R HN 0.791 nan 8.270 nan 0.000 0.436 57 Y N 2.634 122.661 120.300 -0.454 0.000 2.376 57 Y HA 0.558 5.109 4.550 0.002 0.000 0.325 57 Y C -0.315 175.333 175.900 -0.420 0.000 1.199 57 Y CA -0.551 57.032 58.100 -0.862 0.000 1.206 57 Y CB 1.285 39.305 38.460 -0.733 0.000 1.229 57 Y HN 0.349 nan 8.280 nan 0.000 0.480 58 V N 2.995 122.074 119.914 -1.393 0.000 2.932 58 V HA 0.341 4.462 4.120 0.001 0.000 0.307 58 V C -1.064 174.339 176.094 -1.152 0.000 1.147 58 V CA -0.987 60.762 62.300 -0.918 0.000 0.951 58 V CB 1.542 33.069 31.823 -0.494 0.000 1.031 58 V HN 0.983 nan 8.190 nan 0.000 0.426 59 H N 4.406 123.066 119.070 -0.682 0.000 2.767 59 H HA 0.655 5.212 4.556 0.001 0.000 0.316 59 H C -1.505 173.615 175.328 -0.348 0.000 1.059 59 H CA -0.090 55.712 56.048 -0.410 0.000 1.461 59 H CB 1.629 31.288 29.762 -0.170 0.000 1.475 59 H HN 0.786 nan 8.280 nan 0.000 0.531 60 L N 6.696 127.496 121.223 -0.705 0.000 2.541 60 L HA 0.236 4.577 4.340 0.001 0.000 0.266 60 L C -1.424 175.117 176.870 -0.547 0.000 0.966 60 L CA -0.582 53.922 54.840 -0.559 0.000 0.871 60 L CB 1.671 43.370 42.059 -0.598 0.000 1.232 60 L HN 0.592 nan 8.230 nan 0.000 0.408 61 D N 3.693 123.862 120.400 -0.385 0.000 2.359 61 D HA 0.158 4.799 4.640 0.001 0.000 0.230 61 D C 1.288 177.458 176.300 -0.216 0.000 1.118 61 D CA -0.107 53.758 54.000 -0.225 0.000 0.844 61 D CB 1.805 42.570 40.800 -0.058 0.000 1.059 61 D HN 0.499 nan 8.370 nan 0.000 0.493 62 V N 2.254 122.055 119.914 -0.189 0.000 2.982 62 V HA -0.167 3.954 4.120 0.001 0.000 0.265 62 V C 1.714 178.014 176.094 0.343 0.000 1.122 62 V CA 2.058 64.375 62.300 0.029 0.000 1.143 62 V CB -1.589 30.377 31.823 0.238 0.000 0.726 62 V HN 0.663 nan 8.190 nan 0.000 0.507 63 T N -3.365 111.286 114.554 0.161 0.000 3.129 63 T HA 0.153 4.504 4.350 0.001 0.000 0.251 63 T C 0.774 175.569 174.700 0.159 0.000 1.117 63 T CA 0.231 62.429 62.100 0.163 0.000 1.034 63 T CB -0.174 68.754 68.868 0.099 0.000 0.968 63 T HN 0.496 nan 8.240 nan 0.000 0.526 64 Q N 2.280 122.174 119.800 0.156 0.000 2.431 64 Q HA 0.352 4.692 4.340 0.001 0.000 0.249 64 Q C -1.763 174.372 176.000 0.225 0.000 1.025 64 Q CA -2.708 53.176 55.803 0.135 0.000 0.835 64 Q CB 2.078 30.856 28.738 0.067 0.000 1.207 64 Q HN 0.129 nan 8.270 nan 0.000 0.490 65 P HA -0.223 nan 4.420 nan 0.000 0.218 65 P C 0.506 177.907 177.300 0.168 0.000 1.148 65 P CA 1.149 64.376 63.100 0.212 0.000 0.822 65 P CB 0.415 32.162 31.700 0.078 0.000 0.784 66 A N 0.276 123.157 122.820 0.101 0.000 1.972 66 A HA -0.210 4.111 4.320 0.001 0.000 0.219 66 A C 2.333 179.952 177.584 0.057 0.000 1.169 66 A CA 1.473 53.548 52.037 0.063 0.000 0.635 66 A CB -1.241 17.781 19.000 0.038 0.000 0.810 66 A HN 0.227 nan 8.150 nan 0.000 0.446 67 Q N -2.237 117.593 119.800 0.050 0.000 2.245 67 Q HA -0.141 4.200 4.340 0.001 0.000 0.201 67 Q C 1.825 177.799 176.000 -0.044 0.000 0.955 67 Q CA 0.985 56.774 55.803 -0.024 0.000 0.870 67 Q CB -0.133 28.560 28.738 -0.074 0.000 0.945 67 Q HN 0.884 nan 8.270 nan 0.000 0.461 68 W N 1.406 122.682 121.300 -0.041 0.000 2.381 68 W HA -0.112 4.549 4.660 0.002 0.000 0.301 68 W C 2.365 178.852 176.519 -0.053 0.000 1.205 68 W CA 0.935 58.250 57.345 -0.050 0.000 1.285 68 W CB 0.146 29.574 29.460 -0.053 0.000 1.133 68 W HN 0.027 nan 8.180 nan 0.000 0.521 69 K N 0.387 120.907 120.400 0.200 0.000 2.097 69 K HA -0.181 4.140 4.320 0.001 0.000 0.206 69 K C 2.071 178.699 176.600 0.046 0.000 1.049 69 K CA 1.599 57.942 56.287 0.095 0.000 0.933 69 K CB -0.341 32.191 32.500 0.053 0.000 0.717 69 K HN 0.087 nan 8.250 nan 0.000 0.442 70 A N 0.863 123.696 122.820 0.021 0.000 1.969 70 A HA -0.039 4.282 4.320 0.001 0.000 0.218 70 A C 2.261 179.820 177.584 -0.042 0.000 1.169 70 A CA 1.613 53.637 52.037 -0.020 0.000 0.635 70 A CB -0.598 18.380 19.000 -0.038 0.000 0.810 70 A HN 0.472 nan 8.150 nan 0.000 0.445 71 A N -0.552 122.241 122.820 -0.044 0.000 1.930 71 A HA 0.051 4.371 4.320 0.001 0.000 0.217 71 A C 2.194 179.775 177.584 -0.006 0.000 1.175 71 A CA 1.690 53.684 52.037 -0.072 0.000 0.627 71 A CB -0.733 18.190 19.000 -0.128 0.000 0.815 71 A HN 0.347 nan 8.150 nan 0.000 0.443 72 V N 0.577 120.519 119.914 0.046 0.000 2.323 72 V HA -0.200 3.921 4.120 0.001 0.000 0.244 72 V C 2.093 178.191 176.094 0.006 0.000 1.041 72 V CA 2.112 64.440 62.300 0.046 0.000 1.025 72 V CB -0.789 31.070 31.823 0.060 0.000 0.656 72 V HN 0.476 nan 8.190 nan 0.000 0.451 73 D N 0.064 120.459 120.400 -0.007 0.000 2.149 73 D HA -0.149 4.492 4.640 0.001 0.000 0.198 73 D C 2.245 178.516 176.300 -0.048 0.000 0.990 73 D CA 1.836 55.820 54.000 -0.026 0.000 0.839 73 D CB -0.347 40.437 40.800 -0.028 0.000 0.948 73 D HN 0.400 nan 8.370 nan 0.000 0.460 74 T N 0.690 115.209 114.554 -0.059 0.000 2.708 74 T HA -0.120 4.231 4.350 0.001 0.000 0.266 74 T C 2.041 176.675 174.700 -0.109 0.000 1.037 74 T CA 1.576 63.618 62.100 -0.097 0.000 1.146 74 T CB -0.266 68.539 68.868 -0.106 0.000 0.865 74 T HN 0.212 nan 8.240 nan 0.000 0.435 75 A N 0.898 123.701 122.820 -0.028 0.000 1.902 75 A HA -0.051 4.270 4.320 0.001 0.000 0.217 75 A C 2.590 180.193 177.584 0.031 0.000 1.181 75 A CA 1.422 53.496 52.037 0.062 0.000 0.623 75 A CB -1.004 18.062 19.000 0.111 0.000 0.818 75 A HN 0.355 nan 8.150 nan 0.000 0.443 76 V N 0.496 120.405 119.914 -0.008 0.000 2.307 76 V HA -0.230 3.891 4.120 0.001 0.000 0.245 76 V C 3.040 179.114 176.094 -0.033 0.000 1.045 76 V CA 2.494 64.785 62.300 -0.015 0.000 1.024 76 V CB -1.368 30.440 31.823 -0.024 0.000 0.651 76 V HN 0.855 nan 8.190 nan 0.000 0.449 77 T N -1.243 113.269 114.554 -0.069 0.000 2.812 77 T HA -0.026 4.324 4.350 0.001 0.000 0.264 77 T C 1.920 176.533 174.700 -0.145 0.000 1.042 77 T CA 1.356 63.404 62.100 -0.085 0.000 1.140 77 T CB -0.345 68.472 68.868 -0.085 0.000 0.870 77 T HN 0.417 nan 8.240 nan 0.000 0.445 78 A N 0.698 123.355 122.820 -0.272 0.000 1.898 78 A HA 0.286 4.607 4.320 0.001 0.000 0.216 78 A C 1.786 179.030 177.584 -0.566 0.000 1.181 78 A CA 0.908 52.624 52.037 -0.535 0.000 0.620 78 A CB -0.730 17.731 19.000 -0.900 0.000 0.819 78 A HN 0.623 nan 8.150 nan 0.000 0.442 79 F N -2.063 117.894 119.950 0.011 0.000 2.682 79 F HA 0.396 4.923 4.527 0.001 0.000 0.308 79 F C 1.735 177.551 175.800 0.027 0.000 1.093 79 F CA 0.411 58.425 58.000 0.024 0.000 1.244 79 F CB 0.898 39.918 39.000 0.034 0.000 1.052 79 F HN 0.392 nan 8.300 nan 0.000 0.573 80 G N 0.638 109.514 108.800 0.126 0.000 2.195 80 G HA2 0.023 3.983 3.960 0.001 0.000 0.246 80 G HA3 0.023 3.983 3.960 0.001 0.000 0.246 80 G C 0.418 175.356 174.900 0.063 0.000 0.984 80 G CA -0.243 44.910 45.100 0.090 0.000 0.633 80 G HN 0.935 nan 8.290 nan 0.000 0.525 81 G N -1.520 107.305 108.800 0.041 0.000 2.325 81 G HA2 0.615 4.576 3.960 0.001 0.000 0.295 81 G HA3 0.615 4.576 3.960 0.001 0.000 0.295 81 G C -2.200 172.573 174.900 -0.212 0.000 1.274 81 G CA 0.122 45.167 45.100 -0.092 0.000 0.857 81 G HN 1.548 nan 8.290 nan 0.000 0.499 82 L N -0.017 120.931 121.223 -0.458 0.000 2.562 82 L HA 0.721 5.061 4.340 0.001 0.000 0.266 82 L C -0.029 176.515 176.870 -0.542 0.000 0.949 82 L CA -0.648 53.958 54.840 -0.390 0.000 0.879 82 L CB 1.638 43.619 42.059 -0.131 0.000 1.278 82 L HN 0.754 nan 8.230 nan 0.000 0.404 83 H N 3.846 122.929 119.070 0.021 0.000 3.255 83 H HA 0.458 5.015 4.556 0.001 0.000 0.256 83 H C -0.482 174.840 175.328 -0.010 0.000 1.049 83 H CA 0.224 56.272 56.048 0.000 0.000 1.202 83 H CB 1.304 31.061 29.762 -0.009 0.000 1.497 83 H HN 0.270 nan 8.280 nan 0.000 0.503 84 V N 2.208 122.168 119.914 0.077 0.000 2.841 84 V HA 0.304 4.425 4.120 0.001 0.000 0.310 84 V C -1.054 175.065 176.094 0.041 0.000 1.090 84 V CA -0.905 61.420 62.300 0.043 0.000 0.930 84 V CB 3.057 34.898 31.823 0.031 0.000 1.014 84 V HN 0.033 nan 8.190 nan 0.000 0.425 85 L N 5.045 126.287 121.223 0.031 0.000 2.409 85 L HA 0.790 5.130 4.340 0.001 0.000 0.272 85 L C -1.036 175.864 176.870 0.049 0.000 0.980 85 L CA -0.201 54.676 54.840 0.062 0.000 0.826 85 L CB 2.121 44.209 42.059 0.047 0.000 1.268 85 L HN 0.425 nan 8.230 nan 0.000 0.407 86 V N 5.044 125.010 119.914 0.086 0.000 2.304 86 V HA 0.423 4.543 4.120 0.001 0.000 0.278 86 V C -0.074 176.100 176.094 0.133 0.000 1.018 86 V CA -0.655 61.683 62.300 0.064 0.000 0.814 86 V CB 1.041 32.889 31.823 0.041 0.000 1.021 86 V HN 0.709 nan 8.190 nan 0.000 0.440 87 N N 4.529 123.300 118.700 0.118 0.000 2.739 87 N HA 0.056 4.797 4.740 0.001 0.000 0.266 87 N C 1.065 176.656 175.510 0.136 0.000 1.168 87 N CA 0.152 53.302 53.050 0.168 0.000 1.055 87 N CB 0.334 38.891 38.487 0.116 0.000 1.393 87 N HN 0.698 nan 8.380 nan 0.000 0.514 88 N N 1.077 119.873 118.700 0.160 0.000 2.432 88 N HA -0.018 4.722 4.740 0.001 0.000 0.174 88 N C 0.180 175.769 175.510 0.131 0.000 1.037 88 N CA -0.059 53.084 53.050 0.154 0.000 0.892 88 N CB 0.347 38.960 38.487 0.211 0.000 1.049 88 N HN 0.283 nan 8.380 nan 0.000 0.442 89 A N 0.464 123.361 122.820 0.129 0.000 2.567 89 A HA 0.468 4.789 4.320 0.001 0.000 0.240 89 A C 0.555 178.207 177.584 0.114 0.000 1.053 89 A CA 0.773 52.873 52.037 0.104 0.000 0.755 89 A CB -0.330 18.718 19.000 0.080 0.000 0.978 89 A HN 0.481 nan 8.150 nan 0.000 0.507 90 G N 0.547 109.414 108.800 0.112 0.000 2.547 90 G HA2 0.579 4.539 3.960 0.001 0.000 0.291 90 G HA3 0.579 4.539 3.960 0.001 0.000 0.291 90 G C -0.864 174.128 174.900 0.153 0.000 1.471 90 G CA -0.109 45.072 45.100 0.135 0.000 0.798 90 G HN 1.621 nan 8.290 nan 0.000 0.504 91 I N -2.001 118.681 120.570 0.187 0.000 3.042 91 I HA 0.942 5.112 4.170 0.001 0.000 0.310 91 I C -1.673 174.592 176.117 0.247 0.000 1.117 91 I CA -1.503 59.901 61.300 0.174 0.000 1.003 91 I CB 2.470 40.546 38.000 0.126 0.000 1.228 91 I HN 0.613 nan 8.210 nan 0.000 0.443 92 L N 3.947 125.253 121.223 0.139 0.000 2.385 92 L HA 0.661 5.002 4.340 0.001 0.000 0.273 92 L C -1.568 175.338 176.870 0.060 0.000 0.990 92 L CA 0.044 54.904 54.840 0.034 0.000 0.821 92 L CB 1.667 43.632 42.059 -0.156 0.000 1.279 92 L HN 0.947 nan 8.230 nan 0.000 0.412 93 N N 4.636 123.405 118.700 0.115 0.000 2.329 93 N HA 0.724 5.464 4.740 0.001 0.000 0.282 93 N C -1.064 174.556 175.510 0.182 0.000 1.198 93 N CA -0.744 52.399 53.050 0.155 0.000 0.790 93 N CB 1.578 40.211 38.487 0.242 0.000 1.579 93 N HN 0.700 nan 8.380 nan 0.000 0.475 94 I N -3.993 116.675 120.570 0.163 0.000 3.239 94 I HA 1.026 5.197 4.170 0.001 0.000 0.314 94 I C -0.244 175.983 176.117 0.182 0.000 1.126 94 I CA -1.198 60.153 61.300 0.086 0.000 0.973 94 I CB 2.211 40.230 38.000 0.031 0.000 1.252 94 I HN 0.821 nan 8.210 nan 0.000 0.463 95 G N 1.020 109.855 108.800 0.059 0.000 2.322 95 G HA2 0.348 4.308 3.960 0.001 0.000 0.289 95 G HA3 0.348 4.308 3.960 0.001 0.000 0.289 95 G C -0.661 174.314 174.900 0.125 0.000 1.687 95 G CA -0.298 44.910 45.100 0.180 0.000 0.944 95 G HN 1.053 nan 8.290 nan 0.000 0.718 96 T N -0.119 114.528 114.554 0.154 0.000 2.748 96 T HA 0.386 4.737 4.350 0.001 0.000 0.304 96 T C 1.950 176.774 174.700 0.206 0.000 1.041 96 T CA 0.104 62.312 62.100 0.180 0.000 1.033 96 T CB 0.773 69.710 68.868 0.116 0.000 0.995 96 T HN 0.526 nan 8.240 nan 0.000 0.536 97 I N 0.621 121.266 120.570 0.125 0.000 2.208 97 I HA -0.183 3.988 4.170 0.001 0.000 0.245 97 I C 2.630 178.760 176.117 0.021 0.000 1.097 97 I CA 1.662 62.942 61.300 -0.035 0.000 1.363 97 I CB -0.466 37.444 38.000 -0.151 0.000 1.051 97 I HN 0.706 nan 8.210 nan 0.000 0.413 98 E N 0.725 120.947 120.200 0.038 0.000 2.072 98 E HA -0.221 4.130 4.350 0.001 0.000 0.190 98 E C 1.606 178.240 176.600 0.057 0.000 0.982 98 E CA 1.523 57.941 56.400 0.031 0.000 0.803 98 E CB -0.191 29.522 29.700 0.022 0.000 0.755 98 E HN 0.685 nan 8.360 nan 0.000 0.453 99 D N -1.183 119.273 120.400 0.094 0.000 2.346 99 D HA -0.139 4.501 4.640 0.001 0.000 0.206 99 D C 0.084 176.474 176.300 0.150 0.000 1.001 99 D CA -0.277 53.781 54.000 0.097 0.000 0.871 99 D CB -0.318 40.533 40.800 0.085 0.000 0.943 99 D HN 0.070 nan 8.370 nan 0.000 0.518 100 Y N 2.114 122.450 120.300 0.060 0.000 2.802 100 Y HA 0.267 4.817 4.550 0.001 0.000 0.333 100 Y C 0.308 176.249 175.900 0.069 0.000 1.244 100 Y CA -0.928 57.226 58.100 0.090 0.000 1.558 100 Y CB -0.122 38.429 38.460 0.152 0.000 1.233 100 Y HN 0.156 nan 8.280 nan 0.000 0.547 101 A N 7.198 129.875 122.820 -0.237 0.000 2.477 101 A HA 0.174 4.495 4.320 0.001 0.000 0.246 101 A C 0.999 178.423 177.584 -0.267 0.000 1.078 101 A CA -0.423 51.493 52.037 -0.202 0.000 0.770 101 A CB 0.125 19.033 19.000 -0.152 0.000 1.011 101 A HN 1.056 nan 8.150 nan 0.000 0.494 102 L N 2.112 123.271 121.223 -0.106 0.000 2.265 102 L HA -0.157 4.184 4.340 0.001 0.000 0.215 102 L C 2.738 179.635 176.870 0.046 0.000 1.117 102 L CA 1.791 56.619 54.840 -0.020 0.000 0.782 102 L CB -0.628 41.422 42.059 -0.015 0.000 0.914 102 L HN 1.019 nan 8.230 nan 0.000 0.441 103 T N -3.885 110.658 114.554 -0.019 0.000 2.904 103 T HA -0.121 4.230 4.350 0.001 0.000 0.267 103 T C 1.530 176.221 174.700 -0.014 0.000 1.059 103 T CA 0.775 62.877 62.100 0.004 0.000 1.137 103 T CB -0.117 68.744 68.868 -0.011 0.000 0.879 103 T HN 0.385 nan 8.240 nan 0.000 0.467 104 E N 0.128 120.256 120.200 -0.121 0.000 2.072 104 E HA -0.060 4.291 4.350 0.001 0.000 0.190 104 E C 1.904 178.494 176.600 -0.017 0.000 0.982 104 E CA 0.891 57.203 56.400 -0.147 0.000 0.803 104 E CB -0.265 29.192 29.700 -0.404 0.000 0.755 104 E HN 0.638 nan 8.360 nan 0.000 0.453 105 W N 2.072 123.226 121.300 -0.243 0.000 2.333 105 W HA -0.235 4.426 4.660 0.001 0.000 0.316 105 W C 1.715 178.290 176.519 0.094 0.000 1.215 105 W CA 1.349 58.756 57.345 0.103 0.000 1.278 105 W CB -0.103 29.451 29.460 0.158 0.000 1.154 105 W HN 0.060 nan 8.180 nan 0.000 0.486 106 Q N 0.677 120.598 119.800 0.202 0.000 2.050 106 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 106 Q C 2.157 178.157 176.000 0.000 0.000 0.980 106 Q CA 2.103 57.952 55.803 0.077 0.000 0.840 106 Q CB -0.874 27.942 28.738 0.130 0.000 0.898 106 Q HN 0.234 nan 8.270 nan 0.000 0.424 107 R N 1.032 121.548 120.500 0.027 0.000 2.096 107 R HA -0.089 4.252 4.340 0.001 0.000 0.240 107 R C 2.090 178.402 176.300 0.020 0.000 1.139 107 R CA 1.465 57.581 56.100 0.027 0.000 0.952 107 R CB -0.973 29.348 30.300 0.034 0.000 0.854 107 R HN 0.378 nan 8.270 nan 0.000 0.436 108 I N -0.325 120.257 120.570 0.021 0.000 2.394 108 I HA -0.187 3.984 4.170 0.001 0.000 0.251 108 I C 1.222 177.304 176.117 -0.058 0.000 1.136 108 I CA 0.868 62.185 61.300 0.027 0.000 1.425 108 I CB 0.066 38.128 38.000 0.103 0.000 1.079 108 I HN 0.199 nan 8.210 nan 0.000 0.425 109 L N 0.649 121.771 121.223 -0.169 0.000 2.093 109 L HA -0.216 4.125 4.340 0.001 0.000 0.208 109 L C 2.026 178.855 176.870 -0.068 0.000 1.085 109 L CA 1.650 56.374 54.840 -0.193 0.000 0.755 109 L CB -0.908 40.969 42.059 -0.302 0.000 0.904 109 L HN 0.221 nan 8.230 nan 0.000 0.435 110 D N -0.902 119.481 120.400 -0.028 0.000 2.092 110 D HA -0.148 4.493 4.640 0.001 0.000 0.193 110 D C 2.311 178.644 176.300 0.056 0.000 0.994 110 D CA 1.469 55.484 54.000 0.025 0.000 0.828 110 D CB -0.221 40.601 40.800 0.037 0.000 0.963 110 D HN 0.133 nan 8.370 nan 0.000 0.450 111 V N 1.084 121.030 119.914 0.054 0.000 2.273 111 V HA -0.137 3.984 4.120 0.001 0.000 0.242 111 V C 1.918 178.062 176.094 0.084 0.000 1.035 111 V CA 1.377 63.726 62.300 0.081 0.000 1.013 111 V CB -0.534 31.335 31.823 0.077 0.000 0.652 111 V HN 0.045 nan 8.190 nan 0.000 0.452 112 N N -0.155 118.578 118.700 0.054 0.000 2.244 112 N HA -0.079 4.662 4.740 0.001 0.000 0.183 112 N C 1.332 176.848 175.510 0.010 0.000 1.016 112 N CA 1.118 54.187 53.050 0.031 0.000 0.866 112 N CB -0.122 38.365 38.487 -0.000 0.000 0.980 112 N HN 0.369 nan 8.380 nan 0.000 0.430 113 L N -0.482 120.741 121.223 -0.000 0.000 2.546 113 L HA 0.208 4.549 4.340 0.001 0.000 0.182 113 L C 1.821 178.718 176.870 0.044 0.000 1.167 113 L CA 1.405 56.242 54.840 -0.005 0.000 0.845 113 L CB -1.054 40.973 42.059 -0.053 0.000 1.134 113 L HN -0.063 nan 8.230 nan 0.000 0.500 114 T N 0.110 114.695 114.554 0.051 0.000 2.759 114 T HA -0.134 4.217 4.350 0.001 0.000 0.269 114 T C 1.648 176.430 174.700 0.136 0.000 1.042 114 T CA 1.422 63.587 62.100 0.107 0.000 1.140 114 T CB -0.939 67.982 68.868 0.088 0.000 0.864 114 T HN 0.578 nan 8.240 nan 0.000 0.455 115 G N 0.854 109.740 108.800 0.142 0.000 2.442 115 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 115 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 115 G C 1.680 176.686 174.900 0.178 0.000 1.141 115 G CA 0.883 46.121 45.100 0.231 0.000 0.763 115 G HN 0.455 nan 8.290 nan 0.000 0.554 116 V N 0.146 120.129 119.914 0.115 0.000 2.358 116 V HA -0.080 4.041 4.120 0.001 0.000 0.246 116 V C 2.301 178.381 176.094 -0.023 0.000 1.047 116 V CA 1.600 63.932 62.300 0.054 0.000 1.035 116 V CB -0.586 31.273 31.823 0.058 0.000 0.658 116 V HN 0.351 nan 8.190 nan 0.000 0.452 117 F N 0.484 120.351 119.950 -0.137 0.000 2.134 117 F HA -0.124 4.404 4.527 0.001 0.000 0.299 117 F C 2.055 177.686 175.800 -0.281 0.000 1.097 117 F CA 1.390 59.290 58.000 -0.167 0.000 1.264 117 F CB -0.419 38.519 39.000 -0.104 0.000 1.001 117 F HN 0.013 nan 8.300 nan 0.000 0.479 118 L N -0.304 120.694 121.223 -0.375 0.000 2.042 118 L HA -0.186 4.154 4.340 0.001 0.000 0.210 118 L C 2.787 178.941 176.870 -1.194 0.000 1.076 118 L CA 1.462 55.903 54.840 -0.666 0.000 0.749 118 L CB -1.718 40.096 42.059 -0.408 0.000 0.893 118 L HN 0.322 nan 8.230 nan 0.000 0.432 119 G N 0.405 108.224 108.800 -1.635 0.000 2.446 119 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 119 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 119 G C 1.583 175.935 174.900 -0.913 0.000 1.168 119 G CA 0.826 44.622 45.100 -2.172 0.000 0.771 119 G HN 0.288 nan 8.290 nan 0.000 0.551 120 I N 0.226 120.443 120.570 -0.589 0.000 2.179 120 I HA -0.190 3.981 4.170 0.001 0.000 0.242 120 I C 3.068 178.954 176.117 -0.385 0.000 1.088 120 I CA 1.140 62.226 61.300 -0.358 0.000 1.357 120 I CB -0.224 37.646 38.000 -0.217 0.000 1.051 120 I HN 0.114 nan 8.210 nan 0.000 0.409 121 R N 0.742 120.913 120.500 -0.549 0.000 2.105 121 R HA -0.130 4.211 4.340 0.001 0.000 0.239 121 R C 2.331 178.441 176.300 -0.316 0.000 1.135 121 R CA 1.495 57.316 56.100 -0.463 0.000 0.967 121 R CB -0.454 29.495 30.300 -0.585 0.000 0.861 121 R HN 0.369 nan 8.270 nan 0.000 0.442 122 A N 0.637 123.245 122.820 -0.353 0.000 2.119 122 A HA -0.044 4.276 4.320 0.001 0.000 0.216 122 A C 2.073 179.594 177.584 -0.105 0.000 1.152 122 A CA 1.230 53.156 52.037 -0.186 0.000 0.708 122 A CB -0.041 18.890 19.000 -0.115 0.000 0.805 122 A HN 0.262 nan 8.150 nan 0.000 0.460 123 V N -2.447 117.383 119.914 -0.140 0.000 3.661 123 V HA 0.049 4.170 4.120 0.001 0.000 0.271 123 V C 1.997 178.046 176.094 -0.076 0.000 1.315 123 V CA 0.827 63.082 62.300 -0.075 0.000 1.072 123 V CB -0.680 31.111 31.823 -0.054 0.000 0.830 123 V HN 0.397 nan 8.190 nan 0.000 0.443 124 V N -0.553 119.302 119.914 -0.099 0.000 2.332 124 V HA -0.228 3.893 4.120 0.001 0.000 0.248 124 V C 2.507 178.569 176.094 -0.054 0.000 1.055 124 V CA 2.619 64.874 62.300 -0.075 0.000 1.038 124 V CB -1.173 30.599 31.823 -0.086 0.000 0.651 124 V HN 0.602 nan 8.190 nan 0.000 0.450 125 K N 1.633 122.000 120.400 -0.056 0.000 1.991 125 K HA -0.035 4.286 4.320 0.001 0.000 0.212 125 K C -0.933 175.647 176.600 -0.033 0.000 1.049 125 K CA 1.293 57.556 56.287 -0.040 0.000 0.932 125 K CB -1.396 31.081 32.500 -0.039 0.000 0.717 125 K HN 0.552 nan 8.250 nan 0.000 0.441 129 E N 1.526 121.728 120.200 0.002 0.000 2.153 129 E HA -0.126 4.224 4.350 0.001 0.000 0.194 129 E C 1.756 178.371 176.600 0.025 0.000 0.988 129 E CA 1.369 57.774 56.400 0.008 0.000 0.811 129 E CB 0.021 29.722 29.700 0.001 0.000 0.746 129 E HN 0.359 nan 8.360 nan 0.000 0.466 130 A N 0.154 122.998 122.820 0.041 0.000 2.021 130 A HA 0.184 4.505 4.320 0.001 0.000 0.216 130 A C 1.971 179.592 177.584 0.061 0.000 1.163 130 A CA 1.019 53.105 52.037 0.081 0.000 0.676 130 A CB -0.244 18.857 19.000 0.169 0.000 0.818 130 A HN 0.346 nan 8.150 nan 0.000 0.453 131 G N -0.654 108.171 108.800 0.041 0.000 2.162 131 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 131 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 131 G C 0.198 175.114 174.900 0.027 0.000 0.976 131 G CA 0.664 45.780 45.100 0.027 0.000 0.655 131 G HN 1.366 nan 8.290 nan 0.000 0.533 132 R N -1.411 119.116 120.500 0.045 0.000 2.604 132 R HA 0.707 5.048 4.340 0.001 0.000 0.270 132 R C -0.218 176.119 176.300 0.063 0.000 1.052 132 R CA -0.339 55.782 56.100 0.035 0.000 0.902 132 R CB 1.413 31.721 30.300 0.014 0.000 1.233 132 R HN 1.442 nan 8.270 nan 0.000 0.455 133 G N 0.006 108.825 108.800 0.032 0.000 2.489 133 G HA2 0.441 4.402 3.960 0.001 0.000 0.291 133 G HA3 0.441 4.402 3.960 0.001 0.000 0.291 133 G C -1.811 173.089 174.900 -0.001 0.000 1.487 133 G CA -0.524 44.599 45.100 0.038 0.000 0.795 133 G HN 0.526 nan 8.290 nan 0.000 0.513 134 S N -0.185 115.511 115.700 -0.006 0.000 2.736 134 S HA 0.649 5.119 4.470 0.001 0.000 0.285 134 S C -0.689 173.890 174.600 -0.034 0.000 1.163 134 S CA -0.638 57.539 58.200 -0.038 0.000 1.025 134 S CB 0.489 63.648 63.200 -0.069 0.000 1.030 134 S HN 0.556 nan 8.310 nan 0.000 0.486 135 I N 5.547 126.096 120.570 -0.036 0.000 2.354 135 I HA 0.474 4.645 4.170 0.001 0.000 0.292 135 I C -0.619 175.474 176.117 -0.040 0.000 0.989 135 I CA -0.659 60.622 61.300 -0.031 0.000 1.188 135 I CB 1.529 39.512 38.000 -0.028 0.000 1.342 135 I HN 0.553 nan 8.210 nan 0.000 0.457 136 I N 6.528 127.073 120.570 -0.041 0.000 2.382 136 I HA 0.270 4.441 4.170 0.001 0.000 0.285 136 I C -0.599 175.498 176.117 -0.032 0.000 1.007 136 I CA -0.583 60.682 61.300 -0.058 0.000 1.142 136 I CB 0.970 38.908 38.000 -0.102 0.000 1.289 136 I HN 0.498 nan 8.210 nan 0.000 0.453 137 N N 7.267 125.951 118.700 -0.027 0.000 2.426 137 N HA 0.368 5.109 4.740 0.001 0.000 0.275 137 N C -0.443 175.031 175.510 -0.060 0.000 1.019 137 N CA -0.519 52.516 53.050 -0.025 0.000 0.941 137 N CB 2.162 40.636 38.487 -0.021 0.000 1.123 137 N HN 0.379 nan 8.380 nan 0.000 0.486 138 I N 1.323 121.869 120.570 -0.040 0.000 2.294 138 I HA 0.098 4.269 4.170 0.001 0.000 0.295 138 I C 1.311 177.348 176.117 -0.132 0.000 1.098 138 I CA 0.237 61.501 61.300 -0.060 0.000 1.277 138 I CB -0.380 37.637 38.000 0.029 0.000 1.434 138 I HN 0.391 nan 8.210 nan 0.000 0.498 139 S N 4.931 120.451 115.700 -0.301 0.000 2.666 139 S HA 0.752 5.223 4.470 0.001 0.000 0.230 139 S C 0.281 174.697 174.600 -0.306 0.000 1.146 139 S CA 0.324 58.287 58.200 -0.395 0.000 1.162 139 S CB 0.927 63.683 63.200 -0.740 0.000 1.085 139 S HN 0.808 nan 8.310 nan 0.000 0.514 140 S N -0.886 114.645 115.700 -0.282 0.000 2.663 140 S HA 0.231 4.702 4.470 0.001 0.000 0.264 140 S C 0.634 175.301 174.600 0.110 0.000 1.112 140 S CA -0.184 58.001 58.200 -0.026 0.000 0.823 140 S CB -0.350 62.895 63.200 0.076 0.000 1.111 140 S HN 0.958 nan 8.310 nan 0.000 0.476 141 I N -1.706 118.904 120.570 0.067 0.000 2.830 141 I HA 0.164 4.335 4.170 0.001 0.000 0.263 141 I C 1.460 177.595 176.117 0.030 0.000 1.230 141 I CA 1.136 62.433 61.300 -0.005 0.000 1.480 141 I CB -0.643 37.258 38.000 -0.165 0.000 1.095 141 I HN 0.600 nan 8.210 nan 0.000 0.455 142 E N 1.942 122.213 120.200 0.118 0.000 2.478 142 E HA 0.020 4.371 4.350 0.001 0.000 0.198 142 E C 2.029 178.745 176.600 0.194 0.000 1.046 142 E CA 0.846 57.376 56.400 0.217 0.000 0.870 142 E CB -0.052 29.872 29.700 0.374 0.000 0.818 142 E HN 0.658 nan 8.360 nan 0.000 0.527 143 G N -0.751 108.042 108.800 -0.012 0.000 3.088 143 G HA2 0.088 4.049 3.960 0.001 0.000 0.217 143 G HA3 0.088 4.049 3.960 0.001 0.000 0.217 143 G C 0.953 175.176 174.900 -1.129 0.000 1.159 143 G CA -0.098 44.770 45.100 -0.387 0.000 0.760 143 G HN 0.166 nan 8.290 nan 0.000 0.550 144 L N -0.907 120.026 121.223 -0.483 0.000 2.749 144 L HA 0.555 4.896 4.340 0.001 0.000 0.242 144 L C 0.879 177.792 176.870 0.073 0.000 1.103 144 L CA 0.223 54.833 54.840 -0.384 0.000 0.906 144 L CB 0.508 42.409 42.059 -0.263 0.000 1.228 144 L HN 0.196 nan 8.230 nan 0.000 0.517 145 A N -0.433 122.551 122.820 0.273 0.000 2.602 145 A HA 0.725 5.046 4.320 0.001 0.000 0.290 145 A C -0.596 177.188 177.584 0.334 0.000 1.114 145 A CA -0.000 52.223 52.037 0.310 0.000 0.683 145 A CB 0.684 19.765 19.000 0.135 0.000 1.281 145 A HN 0.006 nan 8.150 nan 0.000 0.416 146 G N -0.739 108.179 108.800 0.196 0.000 2.502 146 G HA2 0.595 4.556 3.960 0.001 0.000 0.305 146 G HA3 0.595 4.556 3.960 0.001 0.000 0.305 146 G C -0.594 174.386 174.900 0.133 0.000 1.190 146 G CA -0.138 45.050 45.100 0.146 0.000 0.933 146 G HN 0.890 nan 8.290 nan 0.000 0.503 147 T N -0.370 114.245 114.554 0.101 0.000 2.952 147 T HA 0.348 4.698 4.350 0.001 0.000 0.305 147 T C -0.095 174.595 174.700 -0.017 0.000 1.064 147 T CA -0.401 61.745 62.100 0.076 0.000 1.008 147 T CB 1.835 70.775 68.868 0.119 0.000 1.078 147 T HN 0.404 nan 8.240 nan 0.000 0.459 148 V N 2.439 122.348 119.914 -0.008 0.000 2.763 148 V HA 0.341 4.462 4.120 0.001 0.000 0.306 148 V C 1.331 177.340 176.094 -0.141 0.000 1.059 148 V CA 0.767 63.042 62.300 -0.042 0.000 1.138 148 V CB 0.282 32.114 31.823 0.014 0.000 0.940 148 V HN 1.405 nan 8.190 nan 0.000 0.489 149 A N 2.881 125.550 122.820 -0.251 0.000 2.799 149 A HA -0.260 4.061 4.320 0.001 0.000 0.287 149 A C 0.897 178.249 177.584 -0.386 0.000 1.484 149 A CA 0.948 52.818 52.037 -0.277 0.000 0.813 149 A CB -1.811 17.158 19.000 -0.053 0.000 1.009 149 A HN 1.378 nan 8.150 nan 0.000 0.545 150 C N -0.176 118.768 119.300 -0.593 0.000 3.025 150 C HA 0.451 4.912 4.460 0.001 0.000 0.240 150 C C 1.612 176.448 174.990 -0.257 0.000 2.061 150 C CA 0.026 58.876 59.018 -0.280 0.000 1.571 150 C CB -1.301 26.405 27.740 -0.055 0.000 3.075 150 C HN 0.665 nan 8.230 nan 0.000 0.479 151 H N 0.057 119.082 119.070 -0.075 0.000 2.321 151 H HA -0.035 4.522 4.556 0.001 0.000 0.300 151 H C 2.286 177.732 175.328 0.197 0.000 1.087 151 H CA 1.900 57.974 56.048 0.044 0.000 1.319 151 H CB -0.645 29.115 29.762 -0.003 0.000 1.379 151 H HN 0.619 nan 8.280 nan 0.000 0.501 152 G N 0.090 109.018 108.800 0.214 0.000 2.421 152 G HA2 -0.304 3.656 3.960 0.001 0.000 0.216 152 G HA3 -0.304 3.656 3.960 0.001 0.000 0.216 152 G C 1.748 176.728 174.900 0.134 0.000 1.171 152 G CA 0.712 45.949 45.100 0.227 0.000 0.775 152 G HN 0.384 nan 8.290 nan 0.000 0.543 153 Y N 1.807 122.143 120.300 0.060 0.000 2.145 153 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 153 Y C 3.213 179.171 175.900 0.097 0.000 1.145 153 Y CA 2.168 60.311 58.100 0.072 0.000 1.148 153 Y CB -0.517 37.994 38.460 0.086 0.000 0.981 153 Y HN 0.198 nan 8.280 nan 0.000 0.507 154 T N 0.463 115.147 114.554 0.217 0.000 2.652 154 T HA -0.259 4.092 4.350 0.001 0.000 0.267 154 T C 2.103 176.918 174.700 0.192 0.000 1.039 154 T CA 1.728 63.954 62.100 0.210 0.000 1.153 154 T CB -0.882 68.098 68.868 0.187 0.000 0.863 154 T HN 0.488 nan 8.240 nan 0.000 0.428 155 A N 1.693 124.584 122.820 0.117 0.000 1.883 155 A HA -0.168 4.153 4.320 0.001 0.000 0.217 155 A C 2.645 180.250 177.584 0.036 0.000 1.186 155 A CA 2.577 54.659 52.037 0.075 0.000 0.624 155 A CB -1.396 17.647 19.000 0.071 0.000 0.822 155 A HN 0.665 nan 8.150 nan 0.000 0.444 156 T N -2.457 112.060 114.554 -0.061 0.000 2.777 156 T HA -0.114 4.237 4.350 0.001 0.000 0.266 156 T C 1.784 176.434 174.700 -0.082 0.000 1.040 156 T CA 1.427 63.469 62.100 -0.097 0.000 1.141 156 T CB -0.215 68.572 68.868 -0.136 0.000 0.868 156 T HN 0.275 nan 8.240 nan 0.000 0.444 157 K N 0.359 120.680 120.400 -0.131 0.000 2.211 157 K HA 0.150 4.470 4.320 0.001 0.000 0.203 157 K C 1.822 178.405 176.600 -0.029 0.000 1.050 157 K CA 0.679 56.870 56.287 -0.160 0.000 0.945 157 K CB -0.647 31.675 32.500 -0.297 0.000 0.732 157 K HN 0.441 nan 8.250 nan 0.000 0.451 158 F N 1.098 121.017 119.950 -0.052 0.000 2.234 158 F HA -0.056 4.472 4.527 0.001 0.000 0.296 158 F C 2.325 178.118 175.800 -0.012 0.000 1.089 158 F CA 0.940 58.939 58.000 -0.002 0.000 1.343 158 F CB -0.390 38.616 39.000 0.010 0.000 1.040 158 F HN -0.023 nan 8.300 nan 0.000 0.498 159 A N -0.404 122.501 122.820 0.141 0.000 1.902 159 A HA -0.136 4.185 4.320 0.001 0.000 0.217 159 A C 2.330 179.918 177.584 0.007 0.000 1.181 159 A CA 1.887 53.954 52.037 0.050 0.000 0.623 159 A CB -1.203 17.797 19.000 -0.000 0.000 0.818 159 A HN 0.167 nan 8.150 nan 0.000 0.443 160 V N 0.140 120.045 119.914 -0.015 0.000 2.343 160 V HA -0.256 3.865 4.120 0.001 0.000 0.247 160 V C 2.644 178.728 176.094 -0.016 0.000 1.051 160 V CA 2.223 64.505 62.300 -0.030 0.000 1.036 160 V CB -0.813 30.970 31.823 -0.065 0.000 0.654 160 V HN 0.691 nan 8.190 nan 0.000 0.451 161 R N 0.284 120.779 120.500 -0.008 0.000 2.091 161 R HA -0.172 4.169 4.340 0.001 0.000 0.238 161 R C 2.276 178.590 176.300 0.023 0.000 1.136 161 R CA 2.034 58.154 56.100 0.033 0.000 0.959 161 R CB -0.707 29.598 30.300 0.009 0.000 0.856 161 R HN 0.537 nan 8.270 nan 0.000 0.437 162 G N 0.979 109.792 108.800 0.021 0.000 2.394 162 G HA2 -0.226 3.734 3.960 0.001 0.000 0.215 162 G HA3 -0.226 3.734 3.960 0.001 0.000 0.215 162 G C 1.311 176.211 174.900 -0.001 0.000 1.165 162 G CA 0.433 45.543 45.100 0.017 0.000 0.784 162 G HN 0.317 nan 8.290 nan 0.000 0.535 163 L N 1.222 122.438 121.223 -0.012 0.000 2.131 163 L HA -0.006 4.335 4.340 0.001 0.000 0.210 163 L C 2.796 179.670 176.870 0.007 0.000 1.092 163 L CA 2.275 57.102 54.840 -0.022 0.000 0.759 163 L CB -0.855 41.186 42.059 -0.030 0.000 0.903 163 L HN 0.163 nan 8.230 nan 0.000 0.435 164 T N -0.411 114.151 114.554 0.013 0.000 2.759 164 T HA -0.202 4.148 4.350 0.001 0.000 0.269 164 T C 1.845 176.557 174.700 0.020 0.000 1.042 164 T CA 1.856 63.969 62.100 0.023 0.000 1.140 164 T CB -0.109 68.781 68.868 0.037 0.000 0.864 164 T HN 0.424 nan 8.240 nan 0.000 0.455 165 K N 1.189 121.597 120.400 0.014 0.000 2.044 165 K HA -0.026 4.295 4.320 0.001 0.000 0.204 165 K C 2.884 179.485 176.600 0.002 0.000 1.049 165 K CA 1.483 57.774 56.287 0.006 0.000 0.945 165 K CB -0.205 32.295 32.500 0.001 0.000 0.724 165 K HN 0.395 nan 8.250 nan 0.000 0.440 166 S N 1.215 116.915 115.700 -0.001 0.000 2.356 166 S HA -0.179 4.292 4.470 0.001 0.000 0.223 166 S C 2.334 176.940 174.600 0.010 0.000 1.032 166 S CA 1.859 60.058 58.200 -0.002 0.000 1.005 166 S CB -1.158 62.033 63.200 -0.015 0.000 0.867 166 S HN 0.434 nan 8.310 nan 0.000 0.449 167 T N 0.412 114.979 114.554 0.022 0.000 2.867 167 T HA 0.180 4.531 4.350 0.001 0.000 0.268 167 T C 1.983 176.691 174.700 0.013 0.000 1.057 167 T CA 1.056 63.177 62.100 0.034 0.000 1.136 167 T CB -0.823 68.077 68.868 0.055 0.000 0.874 167 T HN 0.559 nan 8.240 nan 0.000 0.466 168 A N 1.692 124.517 122.820 0.007 0.000 1.898 168 A HA 0.188 4.509 4.320 0.001 0.000 0.216 168 A C 2.424 180.001 177.584 -0.011 0.000 1.181 168 A CA 1.235 53.270 52.037 -0.004 0.000 0.620 168 A CB -0.850 18.149 19.000 -0.002 0.000 0.819 168 A HN 0.544 nan 8.150 nan 0.000 0.442 169 L N -1.015 120.203 121.223 -0.009 0.000 2.093 169 L HA -0.161 4.180 4.340 0.001 0.000 0.208 169 L C 2.632 179.498 176.870 -0.007 0.000 1.085 169 L CA 1.754 56.587 54.840 -0.012 0.000 0.755 169 L CB -0.413 41.640 42.059 -0.010 0.000 0.904 169 L HN 0.581 nan 8.230 nan 0.000 0.435 170 E N 0.568 120.768 120.200 -0.000 0.000 2.072 170 E HA -0.154 4.196 4.350 0.001 0.000 0.190 170 E C 2.245 178.844 176.600 -0.001 0.000 0.982 170 E CA 0.751 57.153 56.400 0.003 0.000 0.803 170 E CB 0.103 29.811 29.700 0.013 0.000 0.755 170 E HN 0.452 nan 8.360 nan 0.000 0.453 171 L N -0.046 121.175 121.223 -0.003 0.000 2.418 171 L HA 0.117 4.457 4.340 0.001 0.000 0.218 171 L C 2.366 179.229 176.870 -0.011 0.000 1.125 171 L CA 0.372 55.207 54.840 -0.008 0.000 0.835 171 L CB -0.232 41.821 42.059 -0.011 0.000 0.953 171 L HN 0.262 nan 8.230 nan 0.000 0.454 172 G N 1.706 110.498 108.800 -0.015 0.000 2.514 172 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 172 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 172 G C -0.628 174.265 174.900 -0.012 0.000 1.198 172 G CA 0.741 45.829 45.100 -0.021 0.000 0.780 172 G HN 0.301 nan 8.290 nan 0.000 0.565 173 P HA 0.005 nan 4.420 nan 0.000 0.222 173 P C 1.677 178.977 177.300 0.000 0.000 1.142 173 P CA 1.223 64.322 63.100 -0.002 0.000 0.788 173 P CB 0.091 31.791 31.700 -0.001 0.000 0.767 174 S N -2.265 113.433 115.700 -0.002 0.000 2.556 174 S HA 0.304 4.775 4.470 0.001 0.000 0.216 174 S C 1.507 176.109 174.600 0.002 0.000 0.970 174 S CA 0.552 58.752 58.200 -0.000 0.000 0.912 174 S CB -0.231 62.967 63.200 -0.004 0.000 0.790 174 S HN 0.316 nan 8.310 nan 0.000 0.504 175 G N 1.582 110.382 108.800 0.000 0.000 2.141 175 G HA2 -0.208 3.753 3.960 0.001 0.000 0.231 175 G HA3 -0.208 3.753 3.960 0.001 0.000 0.231 175 G C -0.060 174.839 174.900 -0.002 0.000 0.984 175 G CA -0.289 44.813 45.100 0.002 0.000 0.660 175 G HN 0.487 nan 8.290 nan 0.000 0.525 176 I N 0.844 121.409 120.570 -0.007 0.000 2.354 176 I HA 0.490 4.661 4.170 0.001 0.000 0.292 176 I C 0.697 176.802 176.117 -0.020 0.000 0.989 176 I CA -0.864 60.429 61.300 -0.012 0.000 1.188 176 I CB 1.338 39.331 38.000 -0.012 0.000 1.342 176 I HN -0.013 nan 8.210 nan 0.000 0.457 177 R N 4.803 125.287 120.500 -0.027 0.000 2.540 177 R HA 0.768 5.108 4.340 0.001 0.000 0.287 177 R C -1.222 175.062 176.300 -0.027 0.000 0.980 177 R CA -0.835 55.246 56.100 -0.033 0.000 0.966 177 R CB 2.250 32.523 30.300 -0.046 0.000 1.106 177 R HN 0.342 nan 8.270 nan 0.000 0.480 178 V N 2.907 122.812 119.914 -0.014 0.000 2.524 178 V HA 0.389 4.510 4.120 0.001 0.000 0.297 178 V C -0.634 175.475 176.094 0.025 0.000 1.035 178 V CA -0.968 61.330 62.300 -0.004 0.000 0.867 178 V CB 1.614 33.438 31.823 0.001 0.000 1.004 178 V HN 0.789 nan 8.190 nan 0.000 0.426 179 N N 1.891 120.608 118.700 0.028 0.000 2.405 179 N HA 0.676 5.417 4.740 0.001 0.000 0.285 179 N C -0.874 174.688 175.510 0.088 0.000 1.262 179 N CA -0.543 52.570 53.050 0.104 0.000 0.773 179 N CB 2.569 41.127 38.487 0.119 0.000 1.490 179 N HN 0.747 nan 8.380 nan 0.000 0.486 180 S N -0.240 115.569 115.700 0.182 0.000 2.513 180 S HA 0.674 5.145 4.470 0.001 0.000 0.299 180 S C -0.475 174.231 174.600 0.176 0.000 1.087 180 S CA -0.762 57.500 58.200 0.103 0.000 1.012 180 S CB 1.100 64.358 63.200 0.096 0.000 1.044 180 S HN 0.422 nan 8.310 nan 0.000 0.485 181 I N 2.400 122.961 120.570 -0.015 0.000 2.377 181 I HA 0.351 4.522 4.170 0.001 0.000 0.293 181 I C -0.898 175.124 176.117 -0.158 0.000 0.987 181 I CA -0.709 60.621 61.300 0.051 0.000 1.185 181 I CB 1.369 39.374 38.000 0.008 0.000 1.341 181 I HN 0.745 nan 8.210 nan 0.000 0.455 182 H N 5.933 125.027 119.070 0.040 0.000 2.736 182 H HA 0.338 4.895 4.556 0.001 0.000 0.271 182 H C -2.517 172.809 175.328 -0.004 0.000 1.184 182 H CA -1.730 54.314 56.048 -0.007 0.000 1.378 182 H CB 0.555 30.284 29.762 -0.056 0.000 1.428 182 H HN 0.307 nan 8.280 nan 0.000 0.500 183 P HA 0.273 nan 4.420 nan 0.000 0.283 183 P C 0.549 177.863 177.300 0.025 0.000 1.271 183 P CA -0.470 62.664 63.100 0.056 0.000 0.841 183 P CB 2.176 33.918 31.700 0.070 0.000 1.122 184 G N 0.678 109.474 108.800 -0.007 0.000 2.630 184 G HA2 0.331 4.292 3.960 0.001 0.000 0.223 184 G HA3 0.331 4.292 3.960 0.001 0.000 0.223 184 G C -0.531 174.437 174.900 0.114 0.000 1.434 184 G CA -0.529 44.532 45.100 -0.065 0.000 1.057 184 G HN 0.511 nan 8.290 nan 0.000 0.570 185 L N 0.486 121.870 121.223 0.268 0.000 2.534 185 L HA 0.405 4.745 4.340 0.001 0.000 0.271 185 L C -0.174 176.758 176.870 0.103 0.000 1.178 185 L CA 0.071 55.047 54.840 0.228 0.000 0.907 185 L CB 0.387 42.574 42.059 0.213 0.000 1.164 185 L HN 0.081 nan 8.230 nan 0.000 0.482 186 V N 5.187 125.142 119.914 0.068 0.000 2.680 186 V HA 0.368 4.489 4.120 0.001 0.000 0.309 186 V C 0.090 176.192 176.094 0.014 0.000 1.052 186 V CA -1.141 61.184 62.300 0.041 0.000 0.908 186 V CB 1.739 33.591 31.823 0.048 0.000 1.001 186 V HN 0.597 nan 8.190 nan 0.000 0.431 187 K N 3.639 124.040 120.400 0.003 0.000 2.237 187 K HA 0.366 4.687 4.320 0.001 0.000 0.283 187 K C 0.197 176.792 176.600 -0.008 0.000 1.080 187 K CA 0.075 56.356 56.287 -0.010 0.000 0.965 187 K CB 0.132 32.626 32.500 -0.010 0.000 1.098 187 K HN 0.980 nan 8.250 nan 0.000 0.434 188 T N -0.366 114.186 114.554 -0.003 0.000 2.787 188 T HA 0.495 4.845 4.350 0.001 0.000 0.297 188 T C -2.780 171.934 174.700 0.024 0.000 1.221 188 T CA -2.017 60.087 62.100 0.005 0.000 1.006 188 T CB 1.930 70.805 68.868 0.011 0.000 1.328 188 T HN 0.096 nan 8.240 nan 0.000 0.509 192 D N 1.566 121.990 120.400 0.040 0.000 2.228 192 D HA -0.153 4.488 4.640 0.001 0.000 0.203 192 D C 1.639 177.979 176.300 0.066 0.000 0.988 192 D CA 1.485 55.516 54.000 0.051 0.000 0.864 192 D CB -0.625 40.236 40.800 0.102 0.000 0.928 192 D HN 0.806 nan 8.370 nan 0.000 0.469 193 W N 0.755 122.039 121.300 -0.026 0.000 3.256 193 W HA 0.373 5.034 4.660 0.001 0.000 0.269 193 W C -0.766 175.728 176.519 -0.042 0.000 1.310 193 W CA -0.515 56.812 57.345 -0.030 0.000 1.673 193 W CB -0.507 28.936 29.460 -0.029 0.000 1.115 193 W HN -0.236 nan 8.180 nan 0.000 0.686 194 V N 5.035 124.519 119.914 -0.717 0.000 2.435 194 V HA 0.274 4.395 4.120 0.001 0.000 0.290 194 V C -1.566 174.306 176.094 -0.370 0.000 1.030 194 V CA -2.003 59.858 62.300 -0.732 0.000 0.881 194 V CB 1.460 32.673 31.823 -1.016 0.000 0.983 194 V HN -0.256 nan 8.190 nan 0.000 0.445 195 P HA 0.096 nan 4.420 nan 0.000 0.264 195 P C 0.444 177.639 177.300 -0.176 0.000 1.193 195 P CA 0.123 63.119 63.100 -0.173 0.000 0.763 195 P CB 0.807 32.424 31.700 -0.138 0.000 0.810 196 E N 1.394 121.524 120.200 -0.116 0.000 2.448 196 E HA -0.171 4.179 4.350 0.001 0.000 0.203 196 E C 0.427 176.992 176.600 -0.058 0.000 1.046 196 E CA 1.034 57.385 56.400 -0.081 0.000 0.871 196 E CB -0.048 29.623 29.700 -0.047 0.000 0.790 196 E HN 0.588 nan 8.360 nan 0.000 0.545 197 D N -0.179 120.176 120.400 -0.076 0.000 2.804 197 D HA 0.013 4.653 4.640 0.001 0.000 0.308 197 D C 0.987 177.234 176.300 -0.089 0.000 1.371 197 D CA -0.273 53.699 54.000 -0.045 0.000 0.823 197 D CB -0.465 40.320 40.800 -0.025 0.000 1.126 197 D HN 0.156 nan 8.370 nan 0.000 0.467 198 I N -0.551 119.898 120.570 -0.201 0.000 2.394 198 I HA 0.037 4.208 4.170 0.001 0.000 0.251 198 I C -0.068 175.866 176.117 -0.305 0.000 1.136 198 I CA 0.656 61.761 61.300 -0.325 0.000 1.425 198 I CB 0.158 37.825 38.000 -0.554 0.000 1.079 198 I HN -0.160 nan 8.210 nan 0.000 0.425 199 F N 0.802 120.731 119.950 -0.035 0.000 2.377 199 F HA 0.292 4.819 4.527 0.001 0.000 0.328 199 F C 0.558 176.354 175.800 -0.008 0.000 1.094 199 F CA -0.745 57.245 58.000 -0.017 0.000 1.093 199 F CB 0.715 39.708 39.000 -0.013 0.000 1.214 199 F HN -0.122 nan 8.300 nan 0.000 0.518 200 Q N 1.870 121.807 119.800 0.229 0.000 2.389 200 Q HA 0.219 4.560 4.340 0.001 0.000 0.244 200 Q C -0.347 175.715 176.000 0.104 0.000 1.056 200 Q CA -0.462 55.417 55.803 0.127 0.000 0.908 200 Q CB 0.816 29.617 28.738 0.105 0.000 1.273 200 Q HN 0.654 nan 8.270 nan 0.000 0.471 201 T N -2.044 112.562 114.554 0.087 0.000 2.918 201 T HA 0.596 4.947 4.350 0.001 0.000 0.286 201 T C 0.794 175.517 174.700 0.038 0.000 1.026 201 T CA -0.540 61.593 62.100 0.056 0.000 1.031 201 T CB 1.793 70.697 68.868 0.060 0.000 1.046 201 T HN 0.425 nan 8.240 nan 0.000 0.479 202 A N 1.114 123.949 122.820 0.024 0.000 2.067 202 A HA 0.271 4.592 4.320 0.001 0.000 0.217 202 A C 1.974 179.568 177.584 0.016 0.000 1.156 202 A CA 0.421 52.469 52.037 0.019 0.000 0.683 202 A CB -0.694 18.312 19.000 0.011 0.000 0.808 202 A HN 0.826 nan 8.150 nan 0.000 0.455 203 L N -1.188 120.045 121.223 0.017 0.000 2.567 203 L HA 0.209 4.550 4.340 0.001 0.000 0.225 203 L C 1.526 178.407 176.870 0.017 0.000 1.119 203 L CA 0.433 55.282 54.840 0.014 0.000 0.871 203 L CB -0.345 41.722 42.059 0.013 0.000 1.036 203 L HN 0.501 nan 8.230 nan 0.000 0.459 204 G N 2.280 111.094 108.800 0.023 0.000 2.273 204 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 204 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 204 G C 0.185 175.097 174.900 0.020 0.000 1.047 204 G CA 0.765 45.878 45.100 0.023 0.000 0.869 204 G HN 0.634 nan 8.290 nan 0.000 0.502 205 R N -2.288 118.227 120.500 0.026 0.000 2.728 205 R HA 0.767 5.108 4.340 0.001 0.000 0.274 205 R C -0.015 176.304 176.300 0.032 0.000 1.032 205 R CA -0.498 55.615 56.100 0.021 0.000 0.866 205 R CB 0.223 30.531 30.300 0.014 0.000 1.263 205 R HN 1.180 nan 8.270 nan 0.000 0.475 206 A N 1.097 123.932 122.820 0.025 0.000 2.272 206 A HA 0.759 5.080 4.320 0.001 0.000 0.275 206 A C 0.041 177.642 177.584 0.029 0.000 1.096 206 A CA -0.090 51.968 52.037 0.035 0.000 0.822 206 A CB 0.504 19.512 19.000 0.013 0.000 1.088 206 A HN 0.916 nan 8.150 nan 0.000 0.495 207 A N 0.031 122.872 122.820 0.035 0.000 2.279 207 A HA 0.614 4.935 4.320 0.001 0.000 0.303 207 A C -0.193 177.403 177.584 0.020 0.000 1.108 207 A CA -0.546 51.509 52.037 0.029 0.000 0.830 207 A CB 0.323 19.346 19.000 0.038 0.000 1.106 207 A HN 0.731 nan 8.150 nan 0.000 0.493 208 E N 1.817 122.027 120.200 0.017 0.000 2.197 208 E HA 0.237 4.587 4.350 0.001 0.000 0.281 208 E C -1.782 174.827 176.600 0.013 0.000 0.995 208 E CA -1.938 54.468 56.400 0.010 0.000 0.808 208 E CB 1.082 30.786 29.700 0.007 0.000 1.093 208 E HN 0.352 nan 8.360 nan 0.000 0.394 209 P HA -0.228 nan 4.420 nan 0.000 0.218 209 P C 1.481 178.791 177.300 0.018 0.000 1.152 209 P CA 0.901 63.997 63.100 -0.007 0.000 0.857 209 P CB 0.266 31.935 31.700 -0.051 0.000 0.787 210 V N 0.411 120.333 119.914 0.014 0.000 2.594 210 V HA -0.212 3.909 4.120 0.001 0.000 0.253 210 V C 2.235 178.358 176.094 0.048 0.000 1.069 210 V CA 1.848 64.167 62.300 0.032 0.000 1.082 210 V CB -1.040 30.791 31.823 0.015 0.000 0.680 210 V HN 0.099 nan 8.190 nan 0.000 0.469 211 E N -0.573 119.651 120.200 0.039 0.000 2.204 211 E HA -0.149 4.201 4.350 0.001 0.000 0.195 211 E C 2.071 178.705 176.600 0.057 0.000 0.990 211 E CA 1.459 57.882 56.400 0.039 0.000 0.821 211 E CB -0.006 29.712 29.700 0.030 0.000 0.750 211 E HN 0.600 nan 8.360 nan 0.000 0.477 212 V N 0.180 120.146 119.914 0.087 0.000 2.725 212 V HA -0.104 4.017 4.120 0.001 0.000 0.247 212 V C 2.076 178.254 176.094 0.140 0.000 1.058 212 V CA 1.062 63.433 62.300 0.119 0.000 1.080 212 V CB 0.162 32.085 31.823 0.166 0.000 0.713 212 V HN 0.138 nan 8.190 nan 0.000 0.465 213 S N 1.100 116.919 115.700 0.199 0.000 2.419 213 S HA -0.158 4.312 4.470 0.001 0.000 0.233 213 S C 1.877 176.514 174.600 0.062 0.000 1.016 213 S CA 1.197 59.522 58.200 0.207 0.000 0.974 213 S CB -0.376 62.970 63.200 0.244 0.000 0.786 213 S HN 0.602 nan 8.310 nan 0.000 0.492 214 N N 1.537 120.269 118.700 0.053 0.000 2.166 214 N HA -0.035 4.706 4.740 0.001 0.000 0.186 214 N C 1.598 177.129 175.510 0.035 0.000 1.019 214 N CA 0.652 53.723 53.050 0.035 0.000 0.856 214 N CB -0.536 37.967 38.487 0.026 0.000 0.993 214 N HN 0.276 nan 8.380 nan 0.000 0.426 215 L N 0.834 122.070 121.223 0.022 0.000 2.109 215 L HA 0.010 4.351 4.340 0.001 0.000 0.207 215 L C 1.979 178.826 176.870 -0.038 0.000 1.086 215 L CA 1.133 55.983 54.840 0.017 0.000 0.760 215 L CB -0.604 41.465 42.059 0.018 0.000 0.910 215 L HN -0.130 nan 8.230 nan 0.000 0.437 216 V N -1.101 118.748 119.914 -0.109 0.000 2.343 216 V HA -0.273 3.847 4.120 0.001 0.000 0.247 216 V C 2.533 178.549 176.094 -0.130 0.000 1.051 216 V CA 1.623 63.800 62.300 -0.204 0.000 1.036 216 V CB -0.416 31.147 31.823 -0.434 0.000 0.654 216 V HN 0.337 nan 8.190 nan 0.000 0.451 217 V N -0.853 119.025 119.914 -0.060 0.000 2.295 217 V HA -0.302 3.819 4.120 0.001 0.000 0.246 217 V C 2.208 178.289 176.094 -0.023 0.000 1.049 217 V CA 2.548 64.829 62.300 -0.030 0.000 1.024 217 V CB -0.805 31.023 31.823 0.009 0.000 0.648 217 V HN 0.674 nan 8.190 nan 0.000 0.447 218 Y N 0.504 120.745 120.300 -0.099 0.000 2.165 218 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 218 Y C 2.154 177.967 175.900 -0.144 0.000 1.155 218 Y CA 1.656 59.695 58.100 -0.102 0.000 1.164 218 Y CB -0.259 38.145 38.460 -0.094 0.000 0.978 218 Y HN 0.151 nan 8.280 nan 0.000 0.513 219 L N -0.537 120.504 121.223 -0.305 0.000 2.217 219 L HA -0.092 4.249 4.340 0.001 0.000 0.211 219 L C 2.621 179.311 176.870 -0.300 0.000 1.107 219 L CA 0.847 55.436 54.840 -0.418 0.000 0.783 219 L CB -0.730 41.099 42.059 -0.384 0.000 0.919 219 L HN 0.334 nan 8.230 nan 0.000 0.442 220 A N -0.260 122.432 122.820 -0.214 0.000 1.970 220 A HA -0.031 4.290 4.320 0.001 0.000 0.216 220 A C 1.583 179.079 177.584 -0.146 0.000 1.170 220 A CA 0.788 52.738 52.037 -0.146 0.000 0.645 220 A CB -0.312 18.628 19.000 -0.100 0.000 0.816 220 A HN 0.446 nan 8.150 nan 0.000 0.447 221 S N -0.102 115.488 115.700 -0.183 0.000 2.624 221 S HA 0.177 4.648 4.470 0.001 0.000 0.263 221 S C 0.074 174.561 174.600 -0.190 0.000 1.287 221 S CA -0.062 58.042 58.200 -0.160 0.000 0.990 221 S CB 0.564 63.683 63.200 -0.136 0.000 0.950 221 S HN 0.306 nan 8.310 nan 0.000 0.561 222 D N 0.440 120.760 120.400 -0.133 0.000 2.363 222 D HA 0.036 4.677 4.640 0.001 0.000 0.226 222 D C 1.321 177.552 176.300 -0.114 0.000 1.020 222 D CA 0.431 54.365 54.000 -0.111 0.000 0.892 222 D CB -0.102 40.655 40.800 -0.072 0.000 0.900 222 D HN 0.706 nan 8.370 nan 0.000 0.531 223 E N 0.392 120.496 120.200 -0.160 0.000 2.106 223 E HA -0.099 4.252 4.350 0.001 0.000 0.192 223 E C 1.434 177.922 176.600 -0.187 0.000 0.984 223 E CA 0.891 57.222 56.400 -0.116 0.000 0.806 223 E CB 0.097 29.766 29.700 -0.052 0.000 0.750 223 E HN 0.129 nan 8.360 nan 0.000 0.458 224 S N 0.368 115.787 115.700 -0.468 0.000 2.685 224 S HA 0.054 4.525 4.470 0.001 0.000 0.240 224 S C 1.533 176.062 174.600 -0.119 0.000 0.967 224 S CA 0.187 58.150 58.200 -0.396 0.000 1.009 224 S CB 0.056 62.788 63.200 -0.780 0.000 0.776 224 S HN 0.183 nan 8.310 nan 0.000 0.467 225 S N 0.451 116.122 115.700 -0.049 0.000 2.420 225 S HA -0.207 4.264 4.470 0.001 0.000 0.237 225 S C 1.120 175.790 174.600 0.116 0.000 1.023 225 S CA 0.774 58.986 58.200 0.021 0.000 0.991 225 S CB -0.797 62.425 63.200 0.037 0.000 0.792 225 S HN 0.678 nan 8.310 nan 0.000 0.488 226 Y N 1.828 122.134 120.300 0.011 0.000 2.524 226 Y HA 0.482 5.033 4.550 0.001 0.000 0.266 226 Y C 0.154 176.092 175.900 0.063 0.000 1.180 226 Y CA -0.943 57.177 58.100 0.033 0.000 1.244 226 Y CB 0.279 38.762 38.460 0.038 0.000 1.125 226 Y HN 0.175 nan 8.280 nan 0.000 0.524 227 S N 0.296 116.035 115.700 0.065 0.000 2.433 227 S HA 0.528 4.998 4.470 0.001 0.000 0.310 227 S C -0.401 174.228 174.600 0.049 0.000 1.097 227 S CA -0.368 57.897 58.200 0.109 0.000 1.103 227 S CB 1.376 64.784 63.200 0.346 0.000 0.992 227 S HN 0.219 nan 8.310 nan 0.000 0.469 228 T N 1.287 115.848 114.554 0.011 0.000 2.982 228 T HA 0.550 4.900 4.350 0.001 0.000 0.321 228 T C 0.623 175.332 174.700 0.016 0.000 1.229 228 T CA 0.489 62.593 62.100 0.006 0.000 1.044 228 T CB 0.865 69.701 68.868 -0.054 0.000 1.184 228 T HN 1.064 nan 8.240 nan 0.000 0.477 229 G N 1.873 110.697 108.800 0.041 0.000 2.168 229 G HA2 0.009 3.970 3.960 0.001 0.000 0.263 229 G HA3 0.009 3.970 3.960 0.001 0.000 0.263 229 G C 0.333 175.259 174.900 0.044 0.000 0.977 229 G CA 0.354 45.472 45.100 0.031 0.000 0.659 229 G HN 1.322 nan 8.290 nan 0.000 0.533 230 A N -0.386 122.497 122.820 0.104 0.000 2.295 230 A HA 0.761 5.081 4.320 0.001 0.000 0.318 230 A C 0.107 177.749 177.584 0.098 0.000 1.134 230 A CA -0.346 51.711 52.037 0.033 0.000 0.827 230 A CB 0.737 19.694 19.000 -0.071 0.000 1.136 230 A HN 0.411 nan 8.150 nan 0.000 0.493 231 E N 0.478 120.617 120.200 -0.101 0.000 2.146 231 E HA 0.424 4.774 4.350 0.001 0.000 0.282 231 E C -1.727 174.761 176.600 -0.186 0.000 0.989 231 E CA 0.137 56.528 56.400 -0.015 0.000 0.799 231 E CB 0.998 30.554 29.700 -0.240 0.000 1.088 231 E HN 0.446 nan 8.360 nan 0.000 0.397 232 F N 2.426 122.445 119.950 0.115 0.000 2.347 232 F HA 0.225 4.753 4.527 0.002 0.000 0.366 232 F C -0.205 175.650 175.800 0.092 0.000 1.107 232 F CA -0.933 57.112 58.000 0.075 0.000 1.058 232 F CB 0.931 39.978 39.000 0.078 0.000 1.236 232 F HN 0.152 nan 8.300 nan 0.000 0.456 233 V N 4.264 124.242 119.914 0.106 0.000 2.498 233 V HA 0.349 4.470 4.120 0.001 0.000 0.279 233 V C -0.156 175.979 176.094 0.070 0.000 1.048 233 V CA -0.642 61.700 62.300 0.071 0.000 0.967 233 V CB 1.611 33.411 31.823 -0.039 0.000 0.988 233 V HN 0.486 nan 8.190 nan 0.000 0.473 234 V N 5.395 125.351 119.914 0.069 0.000 2.467 234 V HA 0.478 4.599 4.120 0.001 0.000 0.260 234 V C -0.191 175.917 176.094 0.022 0.000 0.963 234 V CA -0.287 62.042 62.300 0.049 0.000 0.856 234 V CB 1.108 32.972 31.823 0.069 0.000 1.087 234 V HN 1.051 nan 8.190 nan 0.000 0.467 235 D N 2.917 123.312 120.400 -0.009 0.000 2.620 235 D HA 0.250 4.891 4.640 0.001 0.000 0.260 235 D C 1.233 177.512 176.300 -0.035 0.000 1.367 235 D CA 0.320 54.294 54.000 -0.043 0.000 0.805 235 D CB 0.410 41.143 40.800 -0.110 0.000 1.096 235 D HN 1.001 nan 8.370 nan 0.000 0.488 236 G N 0.178 108.972 108.800 -0.010 0.000 2.180 236 G HA2 -0.152 3.809 3.960 0.001 0.000 0.263 236 G HA3 -0.152 3.809 3.960 0.001 0.000 0.263 236 G C 1.250 176.145 174.900 -0.008 0.000 0.989 236 G CA 0.804 45.903 45.100 -0.001 0.000 0.692 236 G HN 1.521 nan 8.290 nan 0.000 0.526 237 G N -2.783 106.002 108.800 -0.025 0.000 2.194 237 G HA2 -0.171 3.789 3.960 0.001 0.000 0.236 237 G HA3 -0.171 3.789 3.960 0.001 0.000 0.236 237 G C 1.349 176.226 174.900 -0.039 0.000 0.987 237 G CA 1.380 46.464 45.100 -0.027 0.000 0.635 237 G HN 1.438 nan 8.290 nan 0.000 0.520 238 T N 0.950 115.467 114.554 -0.062 0.000 2.565 238 T HA -0.244 4.106 4.350 0.001 0.000 0.265 238 T C 2.678 177.326 174.700 -0.087 0.000 1.082 238 T CA 3.640 65.690 62.100 -0.085 0.000 1.173 238 T CB -0.715 68.026 68.868 -0.212 0.000 0.864 238 T HN 1.374 nan 8.240 nan 0.000 0.425 239 V N 0.151 119.998 119.914 -0.112 0.000 3.305 239 V HA 0.321 4.442 4.120 0.001 0.000 0.269 239 V C 2.327 178.380 176.094 -0.070 0.000 1.157 239 V CA 1.006 63.250 62.300 -0.094 0.000 1.157 239 V CB -1.379 30.377 31.823 -0.112 0.000 0.772 239 V HN 0.459 nan 8.190 nan 0.000 0.498 240 A N 0.553 123.338 122.820 -0.058 0.000 2.119 240 A HA 0.526 4.847 4.320 0.001 0.000 0.216 240 A C 1.431 178.997 177.584 -0.031 0.000 1.152 240 A CA 0.963 52.974 52.037 -0.044 0.000 0.708 240 A CB -0.599 18.379 19.000 -0.036 0.000 0.805 240 A HN 0.788 nan 8.150 nan 0.000 0.460 241 G N -1.516 107.266 108.800 -0.030 0.000 2.735 241 G HA2 0.560 4.521 3.960 0.001 0.000 0.301 241 G HA3 0.560 4.521 3.960 0.001 0.000 0.301 241 G C -0.758 174.104 174.900 -0.064 0.000 1.279 241 G CA -0.807 44.279 45.100 -0.023 0.000 1.019 241 G HN 0.168 nan 8.290 nan 0.000 0.497 242 L N 0.512 121.661 121.223 -0.123 0.000 2.322 242 L HA 0.571 4.912 4.340 0.001 0.000 0.279 242 L C 0.841 177.480 176.870 -0.386 0.000 1.036 242 L CA -0.944 53.751 54.840 -0.242 0.000 0.807 242 L CB 1.875 43.760 42.059 -0.291 0.000 1.226 242 L HN 0.588 nan 8.230 nan 0.000 0.433 243 A N 2.917 125.587 122.820 -0.250 0.000 2.476 243 A HA 0.232 4.553 4.320 0.001 0.000 0.275 243 A C -0.372 177.078 177.584 -0.224 0.000 1.133 243 A CA -0.040 51.901 52.037 -0.161 0.000 0.797 243 A CB -0.584 18.386 19.000 -0.050 0.000 1.081 243 A HN 0.620 nan 8.150 nan 0.000 0.510 244 H N 1.909 120.997 119.070 0.029 0.000 2.595 244 H HA 0.418 4.975 4.556 0.001 0.000 0.346 244 H C -0.099 175.242 175.328 0.022 0.000 1.181 244 H CA -0.755 55.306 56.048 0.022 0.000 1.242 244 H CB 1.359 31.132 29.762 0.018 0.000 1.652 244 H HN 0.703 nan 8.280 nan 0.000 0.548 245 N N 0.000 118.804 118.700 0.174 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.104 53.050 0.091 0.000 0.885 245 N CB 0.000 38.527 38.487 0.066 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667