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 1xk3_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.289 177.300 -0.018 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 11 Q N -0.247 119.543 119.800 -0.017 0.000 2.165 11 Q HA 0.097 4.440 4.340 0.005 0.000 0.197 11 Q C -0.147 175.839 176.000 -0.023 0.000 0.952 11 Q CA 1.254 57.046 55.803 -0.018 0.000 0.848 11 Q CB 0.068 28.797 28.738 -0.015 0.000 0.931 11 Q HN 0.399 nan 8.270 nan 0.000 0.470 12 D N 0.345 120.731 120.400 -0.024 0.000 2.350 12 D HA -0.034 4.609 4.640 0.005 0.000 0.249 12 D C 1.045 177.318 176.300 -0.044 0.000 1.119 12 D CA -0.082 53.900 54.000 -0.031 0.000 0.886 12 D CB 1.376 42.161 40.800 -0.025 0.000 1.195 12 D HN 0.083 nan 8.370 nan 0.000 0.437 13 L N 3.655 124.845 121.223 -0.056 0.000 2.043 13 L HA -0.282 4.061 4.340 0.005 0.000 0.212 13 L C 2.279 179.076 176.870 -0.122 0.000 1.075 13 L CA 2.113 56.904 54.840 -0.081 0.000 0.752 13 L CB -0.831 41.178 42.059 -0.083 0.000 0.891 13 L HN 0.501 nan 8.230 nan 0.000 0.432 14 S N -1.777 113.861 115.700 -0.105 0.000 2.382 14 S HA -0.164 4.309 4.470 0.005 0.000 0.228 14 S C 1.843 176.403 174.600 -0.067 0.000 1.027 14 S CA 1.089 59.221 58.200 -0.114 0.000 0.991 14 S CB -0.602 62.598 63.200 0.001 0.000 0.823 14 S HN 0.540 nan 8.310 nan 0.000 0.469 15 E N 1.706 121.885 120.200 -0.035 0.000 2.152 15 E HA 0.145 4.498 4.350 0.005 0.000 0.192 15 E C 2.364 178.949 176.600 -0.027 0.000 0.983 15 E CA 1.033 57.425 56.400 -0.014 0.000 0.818 15 E CB -0.565 29.129 29.700 -0.009 0.000 0.758 15 E HN 0.671 nan 8.360 nan 0.000 0.467 16 A N 0.894 123.686 122.820 -0.047 0.000 1.929 16 A HA -0.063 4.260 4.320 0.005 0.000 0.216 16 A C 2.315 179.867 177.584 -0.054 0.000 1.176 16 A CA 0.701 52.711 52.037 -0.045 0.000 0.628 16 A CB -0.494 18.478 19.000 -0.046 0.000 0.816 16 A HN 0.155 nan 8.150 nan 0.000 0.444 17 L N -0.739 120.421 121.223 -0.105 0.000 2.056 17 L HA -0.148 4.195 4.340 0.005 0.000 0.207 17 L C 2.626 179.498 176.870 0.003 0.000 1.078 17 L CA 1.746 56.513 54.840 -0.122 0.000 0.749 17 L CB -0.366 41.445 42.059 -0.414 0.000 0.901 17 L HN 0.436 nan 8.230 nan 0.000 0.433 18 K N 0.358 120.781 120.400 0.037 0.000 2.025 18 K HA -0.252 4.071 4.320 0.005 0.000 0.207 18 K C 2.042 178.663 176.600 0.034 0.000 1.049 18 K CA 1.644 58.003 56.287 0.120 0.000 0.933 18 K CB 0.093 32.667 32.500 0.124 0.000 0.714 18 K HN 0.077 nan 8.250 nan 0.000 0.438 19 E N 0.601 120.805 120.200 0.006 0.000 2.033 19 E HA -0.190 4.163 4.350 0.005 0.000 0.199 19 E C 1.646 178.231 176.600 -0.026 0.000 1.011 19 E CA 1.973 58.366 56.400 -0.013 0.000 0.815 19 E CB -0.352 29.339 29.700 -0.014 0.000 0.755 19 E HN 0.381 nan 8.360 nan 0.000 0.451 20 A N -0.488 122.318 122.820 -0.024 0.000 2.019 20 A HA -0.119 4.204 4.320 0.005 0.000 0.219 20 A C 2.211 179.759 177.584 -0.059 0.000 1.164 20 A CA 2.025 54.043 52.037 -0.031 0.000 0.644 20 A CB -0.876 18.112 19.000 -0.019 0.000 0.805 20 A HN 0.461 nan 8.150 nan 0.000 0.449 21 T N -3.503 111.004 114.554 -0.079 0.000 3.122 21 T HA 0.222 4.575 4.350 0.005 0.000 0.250 21 T C 1.353 175.872 174.700 -0.303 0.000 1.067 21 T CA 0.433 62.384 62.100 -0.249 0.000 0.966 21 T CB 0.112 68.817 68.868 -0.271 0.000 1.002 21 T HN 0.426 nan 8.240 nan 0.000 0.542 22 K N 1.563 121.875 120.400 -0.146 0.000 2.020 22 K HA -0.182 4.141 4.320 0.005 0.000 0.212 22 K C 2.631 179.174 176.600 -0.095 0.000 1.050 22 K CA 1.978 58.200 56.287 -0.109 0.000 0.929 22 K CB -0.034 32.426 32.500 -0.066 0.000 0.714 22 K HN 0.558 nan 8.250 nan 0.000 0.443 23 E N 1.161 121.309 120.200 -0.086 0.000 2.028 23 E HA -0.156 4.197 4.350 0.005 0.000 0.191 23 E C 2.022 178.585 176.600 -0.062 0.000 0.988 23 E CA 1.984 58.352 56.400 -0.053 0.000 0.799 23 E CB -1.017 28.660 29.700 -0.038 0.000 0.755 23 E HN 0.245 nan 8.360 nan 0.000 0.447 24 V N -0.171 119.661 119.914 -0.136 0.000 2.568 24 V HA -0.227 3.896 4.120 0.005 0.000 0.253 24 V C 2.712 178.710 176.094 -0.160 0.000 1.072 24 V CA 2.170 64.388 62.300 -0.137 0.000 1.084 24 V CB -1.166 30.555 31.823 -0.171 0.000 0.676 24 V HN 0.302 nan 8.190 nan 0.000 0.469 25 H N 1.244 120.054 119.070 -0.434 0.000 2.395 25 H HA -0.055 4.504 4.556 0.005 0.000 0.299 25 H C 2.221 177.562 175.328 0.022 0.000 1.070 25 H CA 2.130 58.056 56.048 -0.204 0.000 1.356 25 H CB -0.264 29.354 29.762 -0.239 0.000 1.401 25 H HN 0.501 nan 8.280 nan 0.000 0.524 26 T N 0.998 115.667 114.554 0.192 0.000 2.821 26 T HA -0.118 4.235 4.350 0.005 0.000 0.267 26 T C 2.049 176.824 174.700 0.125 0.000 1.046 26 T CA 1.283 63.479 62.100 0.160 0.000 1.139 26 T CB -0.027 68.885 68.868 0.073 0.000 0.871 26 T HN 0.465 nan 8.240 nan 0.000 0.454 27 Q N 0.445 120.304 119.800 0.099 0.000 2.119 27 Q HA 0.066 4.409 4.340 0.005 0.000 0.201 27 Q C 2.736 178.828 176.000 0.153 0.000 0.972 27 Q CA 1.181 57.047 55.803 0.104 0.000 0.847 27 Q CB -0.262 28.528 28.738 0.086 0.000 0.903 27 Q HN 0.548 nan 8.270 nan 0.000 0.433 28 A N 1.335 124.269 122.820 0.191 0.000 1.902 28 A HA -0.233 4.090 4.320 0.005 0.000 0.217 28 A C 1.807 179.496 177.584 0.176 0.000 1.181 28 A CA 1.477 53.690 52.037 0.292 0.000 0.623 28 A CB -0.363 18.826 19.000 0.315 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 E N -0.279 119.995 120.200 0.123 0.000 2.106 29 E HA -0.141 4.212 4.350 0.005 0.000 0.192 29 E C 1.593 178.225 176.600 0.054 0.000 0.984 29 E CA 1.166 57.618 56.400 0.087 0.000 0.806 29 E CB -0.226 29.571 29.700 0.163 0.000 0.750 29 E HN 0.746 nan 8.360 nan 0.000 0.458 30 N N 0.516 119.262 118.700 0.077 0.000 2.457 30 N HA 0.037 4.780 4.740 0.005 0.000 0.180 30 N C 0.214 175.758 175.510 0.058 0.000 1.050 30 N CA -0.295 52.791 53.050 0.060 0.000 0.906 30 N CB 0.194 38.720 38.487 0.064 0.000 0.968 30 N HN -0.009 nan 8.380 nan 0.000 0.445 31 A N 1.630 124.497 122.820 0.079 0.000 2.566 31 A HA -0.119 4.204 4.320 0.005 0.000 0.245 31 A C 1.246 178.862 177.584 0.053 0.000 1.056 31 A CA 0.141 52.242 52.037 0.106 0.000 0.757 31 A CB 0.075 19.197 19.000 0.204 0.000 0.979 31 A HN 0.350 nan 8.150 nan 0.000 0.508 32 E N 1.928 122.177 120.200 0.083 0.000 2.114 32 E HA -0.259 4.094 4.350 0.005 0.000 0.199 32 E C 1.301 177.931 176.600 0.050 0.000 1.008 32 E CA 1.976 58.413 56.400 0.061 0.000 0.810 32 E CB -0.160 29.586 29.700 0.076 0.000 0.739 32 E HN 0.870 nan 8.360 nan 0.000 0.456 33 F N 0.381 120.311 119.950 -0.033 0.000 2.075 33 F HA -0.177 4.353 4.527 0.005 0.000 0.297 33 F C 2.285 178.015 175.800 -0.118 0.000 1.113 33 F CA 1.747 59.723 58.000 -0.040 0.000 1.218 33 F CB -0.266 38.739 39.000 0.007 0.000 0.984 33 F HN 0.077 nan 8.300 nan 0.000 0.472 34 M N 0.532 120.043 119.600 -0.149 0.000 2.296 34 M HA -0.091 4.392 4.480 0.005 0.000 0.265 34 M C 2.286 178.507 176.300 -0.132 0.000 1.064 34 M CA 1.343 56.458 55.300 -0.308 0.000 1.109 34 M CB -0.625 31.545 32.600 -0.717 0.000 1.396 34 M HN 0.166 nan 8.290 nan 0.000 0.430 35 R N -0.396 120.048 120.500 -0.093 0.000 2.075 35 R HA -0.111 4.232 4.340 0.005 0.000 0.232 35 R C 1.591 177.866 176.300 -0.041 0.000 1.126 35 R CA 1.961 58.038 56.100 -0.038 0.000 0.963 35 R CB -0.433 29.857 30.300 -0.017 0.000 0.858 35 R HN 0.567 nan 8.270 nan 0.000 0.435 36 N N -0.630 118.015 118.700 -0.092 0.000 2.300 36 N HA -0.118 4.624 4.740 0.005 0.000 0.179 36 N C 1.484 176.922 175.510 -0.120 0.000 1.016 36 N CA 0.604 53.582 53.050 -0.119 0.000 0.876 36 N CB -0.080 38.303 38.487 -0.172 0.000 0.979 36 N HN 0.096 nan 8.380 nan 0.000 0.432 37 F N 2.283 122.045 119.950 -0.313 0.000 2.113 37 F HA -0.083 4.446 4.527 0.004 0.000 0.297 37 F C 2.547 178.274 175.800 -0.121 0.000 1.103 37 F CA 1.381 59.234 58.000 -0.244 0.000 1.248 37 F CB -0.346 38.508 39.000 -0.243 0.000 0.999 37 F HN -0.048 nan 8.300 nan 0.000 0.475 38 Q N 0.278 120.240 119.800 0.270 0.000 2.224 38 Q HA -0.216 4.127 4.340 0.005 0.000 0.203 38 Q C 1.967 178.011 176.000 0.073 0.000 0.970 38 Q CA 1.228 57.139 55.803 0.180 0.000 0.865 38 Q CB -0.183 28.613 28.738 0.096 0.000 0.922 38 Q HN 0.385 nan 8.270 nan 0.000 0.445 39 K N -1.022 119.391 120.400 0.022 0.000 2.487 39 K HA 0.001 4.324 4.320 0.005 0.000 0.192 39 K C 0.503 177.074 176.600 -0.047 0.000 1.027 39 K CA 0.676 56.955 56.287 -0.014 0.000 1.054 39 K CB 0.054 32.538 32.500 -0.026 0.000 0.824 39 K HN 0.391 nan 8.250 nan 0.000 0.510 40 G N 1.812 110.568 108.800 -0.072 0.000 2.136 40 G HA2 -0.299 3.664 3.960 0.005 0.000 0.242 40 G HA3 -0.299 3.664 3.960 0.005 0.000 0.242 40 G C -0.200 174.588 174.900 -0.186 0.000 0.989 40 G CA 0.558 45.573 45.100 -0.141 0.000 0.682 40 G HN 0.583 nan 8.290 nan 0.000 0.522 41 Q N -0.826 118.858 119.800 -0.193 0.000 2.769 41 Q HA 0.670 5.013 4.340 0.005 0.000 0.375 41 Q C -0.437 175.414 176.000 -0.248 0.000 0.996 41 Q CA -0.762 54.929 55.803 -0.186 0.000 1.042 41 Q CB 1.635 30.298 28.738 -0.125 0.000 1.329 41 Q HN 0.639 nan 8.270 nan 0.000 0.427 42 V N 1.648 121.357 119.914 -0.342 0.000 2.513 42 V HA 0.551 4.674 4.120 0.005 0.000 0.299 42 V C 0.066 176.031 176.094 -0.214 0.000 1.035 42 V CA -0.089 61.999 62.300 -0.353 0.000 0.889 42 V CB 1.917 33.352 31.823 -0.646 0.000 0.988 42 V HN 0.771 nan 8.190 nan 0.000 0.440 43 T N 3.788 118.285 114.554 -0.095 0.000 2.824 43 T HA 0.417 4.770 4.350 0.005 0.000 0.277 43 T C 1.138 175.846 174.700 0.013 0.000 0.975 43 T CA -0.405 61.675 62.100 -0.033 0.000 0.966 43 T CB 0.947 69.820 68.868 0.008 0.000 1.054 43 T HN 0.686 nan 8.240 nan 0.000 0.533 44 R N 0.232 120.756 120.500 0.042 0.000 2.075 44 R HA -0.065 4.278 4.340 0.005 0.000 0.232 44 R C 1.896 178.225 176.300 0.049 0.000 1.126 44 R CA 1.635 57.783 56.100 0.080 0.000 0.963 44 R CB -0.371 30.036 30.300 0.178 0.000 0.858 44 R HN 0.693 nan 8.270 nan 0.000 0.435 45 D N -0.225 120.209 120.400 0.058 0.000 2.144 45 D HA -0.100 4.543 4.640 0.005 0.000 0.199 45 D C 1.868 178.227 176.300 0.098 0.000 0.984 45 D CA 1.488 55.522 54.000 0.056 0.000 0.834 45 D CB -0.356 40.483 40.800 0.065 0.000 0.955 45 D HN 0.373 nan 8.370 nan 0.000 0.465 46 G N 0.187 109.078 108.800 0.151 0.000 2.394 46 G HA2 -0.243 3.720 3.960 0.005 0.000 0.215 46 G HA3 -0.243 3.720 3.960 0.005 0.000 0.215 46 G C 1.437 176.540 174.900 0.339 0.000 1.165 46 G CA 0.028 45.305 45.100 0.295 0.000 0.784 46 G HN 0.196 nan 8.290 nan 0.000 0.535 47 F N 1.549 121.533 119.950 0.056 0.000 2.234 47 F HA 0.096 4.626 4.527 0.005 0.000 0.299 47 F C 2.610 178.312 175.800 -0.163 0.000 1.087 47 F CA 1.376 59.373 58.000 -0.005 0.000 1.340 47 F CB 0.012 38.868 39.000 -0.239 0.000 1.031 47 F HN 0.026 nan 8.300 nan 0.000 0.500 48 K N 0.096 120.382 120.400 -0.190 0.000 2.057 48 K HA -0.162 4.161 4.320 0.005 0.000 0.207 48 K C 2.135 178.731 176.600 -0.005 0.000 1.049 48 K CA 1.628 57.793 56.287 -0.203 0.000 0.931 48 K CB -0.394 32.010 32.500 -0.160 0.000 0.714 48 K HN 0.333 nan 8.250 nan 0.000 0.440 49 L N 0.515 121.761 121.223 0.037 0.000 2.046 49 L HA -0.199 4.144 4.340 0.005 0.000 0.208 49 L C 2.314 179.153 176.870 -0.051 0.000 1.077 49 L CA 0.903 55.769 54.840 0.045 0.000 0.747 49 L CB -0.373 41.708 42.059 0.037 0.000 0.896 49 L HN 0.015 nan 8.230 nan 0.000 0.432 50 V N -0.441 119.416 119.914 -0.095 0.000 2.255 50 V HA -0.334 3.789 4.120 0.005 0.000 0.247 50 V C 2.579 178.507 176.094 -0.277 0.000 1.051 50 V CA 1.688 63.897 62.300 -0.151 0.000 1.018 50 V CB -0.414 31.386 31.823 -0.039 0.000 0.641 50 V HN 0.379 nan 8.190 nan 0.000 0.445 51 M N -0.264 119.082 119.600 -0.424 0.000 2.159 51 M HA -0.107 4.376 4.480 0.005 0.000 0.263 51 M C 2.391 178.554 176.300 -0.227 0.000 1.063 51 M CA 2.142 57.184 55.300 -0.430 0.000 1.110 51 M CB -1.547 30.753 32.600 -0.501 0.000 1.374 51 M HN 0.417 nan 8.290 nan 0.000 0.411 52 A N -0.195 122.562 122.820 -0.104 0.000 1.902 52 A HA -0.106 4.216 4.320 0.005 0.000 0.217 52 A C 2.515 180.123 177.584 0.041 0.000 1.181 52 A CA 2.049 54.062 52.037 -0.040 0.000 0.623 52 A CB -0.755 18.270 19.000 0.040 0.000 0.818 52 A HN 0.477 nan 8.150 nan 0.000 0.443 53 S N 0.004 115.709 115.700 0.007 0.000 2.356 53 S HA -0.114 4.359 4.470 0.005 0.000 0.223 53 S C 1.828 176.363 174.600 -0.109 0.000 1.032 53 S CA 1.540 59.740 58.200 0.001 0.000 1.005 53 S CB -0.497 62.647 63.200 -0.094 0.000 0.867 53 S HN 0.507 nan 8.310 nan 0.000 0.449 54 L N 0.002 121.103 121.223 -0.204 0.000 2.083 54 L HA -0.152 4.191 4.340 0.005 0.000 0.209 54 L C 2.350 179.152 176.870 -0.113 0.000 1.083 54 L CA 1.520 56.215 54.840 -0.241 0.000 0.752 54 L CB -0.650 41.114 42.059 -0.491 0.000 0.899 54 L HN 0.329 nan 8.230 nan 0.000 0.433 55 Y N 0.701 120.858 120.300 -0.239 0.000 2.070 55 Y HA -0.347 4.205 4.550 0.004 0.000 0.280 55 Y C 2.647 178.441 175.900 -0.176 0.000 1.148 55 Y CA 2.021 59.990 58.100 -0.220 0.000 1.125 55 Y CB -0.640 37.627 38.460 -0.322 0.000 0.975 55 Y HN 0.192 nan 8.280 nan 0.000 0.492 56 H N -0.436 118.510 119.070 -0.207 0.000 2.319 56 H HA -0.181 4.378 4.556 0.005 0.000 0.299 56 H C 2.350 177.471 175.328 -0.345 0.000 1.092 56 H CA 2.237 58.109 56.048 -0.294 0.000 1.302 56 H CB -0.346 29.384 29.762 -0.053 0.000 1.373 56 H HN 0.356 nan 8.280 nan 0.000 0.497 57 I N -0.317 120.086 120.570 -0.279 0.000 2.163 57 I HA -0.323 3.850 4.170 0.005 0.000 0.243 57 I C 1.647 177.455 176.117 -0.515 0.000 1.085 57 I CA 1.403 62.362 61.300 -0.567 0.000 1.347 57 I CB -0.297 37.160 38.000 -0.904 0.000 1.044 57 I HN 0.265 nan 8.210 nan 0.000 0.408 58 Y N 0.136 120.233 120.300 -0.338 0.000 2.373 58 Y HA -0.130 4.423 4.550 0.005 0.000 0.293 58 Y C 2.445 178.216 175.900 -0.215 0.000 1.129 58 Y CA 0.898 58.854 58.100 -0.240 0.000 1.226 58 Y CB -0.481 37.886 38.460 -0.156 0.000 1.000 58 Y HN -0.096 nan 8.280 nan 0.000 0.549 59 V N -0.464 119.330 119.914 -0.200 0.000 2.295 59 V HA -0.345 3.778 4.120 0.005 0.000 0.246 59 V C 2.472 178.493 176.094 -0.122 0.000 1.049 59 V CA 1.856 64.031 62.300 -0.209 0.000 1.024 59 V CB -1.296 30.279 31.823 -0.412 0.000 0.648 59 V HN 0.439 nan 8.190 nan 0.000 0.447 60 A N -0.211 122.489 122.820 -0.200 0.000 1.873 60 A HA -0.170 4.153 4.320 0.005 0.000 0.215 60 A C 2.152 179.563 177.584 -0.287 0.000 1.186 60 A CA 2.016 53.866 52.037 -0.312 0.000 0.616 60 A CB -0.605 18.071 19.000 -0.540 0.000 0.823 60 A HN 0.449 nan 8.150 nan 0.000 0.442 61 L N 0.187 121.254 121.223 -0.260 0.000 2.017 61 L HA -0.133 4.210 4.340 0.005 0.000 0.208 61 L C 2.010 178.862 176.870 -0.029 0.000 1.073 61 L CA 2.509 57.238 54.840 -0.184 0.000 0.745 61 L CB -0.732 41.172 42.059 -0.258 0.000 0.894 61 L HN 0.519 nan 8.230 nan 0.000 0.432 62 E N -0.908 119.329 120.200 0.062 0.000 2.285 62 E HA -0.197 4.156 4.350 0.005 0.000 0.194 62 E C 1.933 178.589 176.600 0.093 0.000 0.997 62 E CA 0.782 57.279 56.400 0.163 0.000 0.845 62 E CB 0.027 29.878 29.700 0.251 0.000 0.782 62 E HN 0.646 nan 8.360 nan 0.000 0.491 63 E N 0.989 121.215 120.200 0.044 0.000 2.072 63 E HA -0.189 4.164 4.350 0.005 0.000 0.190 63 E C 1.639 178.255 176.600 0.028 0.000 0.982 63 E CA 0.758 57.189 56.400 0.052 0.000 0.803 63 E CB 0.271 30.026 29.700 0.092 0.000 0.755 63 E HN 0.064 nan 8.360 nan 0.000 0.453 64 E N 0.614 120.809 120.200 -0.009 0.000 2.150 64 E HA -0.116 4.237 4.350 0.005 0.000 0.193 64 E C 2.134 178.653 176.600 -0.135 0.000 0.985 64 E CA 0.542 56.911 56.400 -0.052 0.000 0.814 64 E CB -0.107 29.540 29.700 -0.088 0.000 0.752 64 E HN 0.446 nan 8.360 nan 0.000 0.466 65 I N 1.170 121.656 120.570 -0.140 0.000 2.252 65 I HA -0.213 3.960 4.170 0.005 0.000 0.245 65 I C 2.153 178.195 176.117 -0.124 0.000 1.102 65 I CA 0.925 62.075 61.300 -0.249 0.000 1.385 65 I CB -0.067 37.929 38.000 -0.007 0.000 1.064 65 I HN -0.012 nan 8.210 nan 0.000 0.414 66 E N 0.498 120.694 120.200 -0.007 0.000 2.150 66 E HA -0.223 4.130 4.350 0.005 0.000 0.193 66 E C 2.127 178.686 176.600 -0.069 0.000 0.985 66 E CA 0.799 57.194 56.400 -0.008 0.000 0.814 66 E CB -0.300 29.430 29.700 0.051 0.000 0.752 66 E HN 0.433 nan 8.360 nan 0.000 0.466 67 R N 0.913 121.375 120.500 -0.063 0.000 2.075 67 R HA -0.085 4.258 4.340 0.005 0.000 0.232 67 R C 0.618 176.869 176.300 -0.082 0.000 1.126 67 R CA 1.559 57.624 56.100 -0.058 0.000 0.963 67 R CB 0.008 30.284 30.300 -0.039 0.000 0.858 67 R HN 0.065 nan 8.270 nan 0.000 0.435 68 N N 0.314 118.942 118.700 -0.120 0.000 2.238 68 N HA 0.009 4.752 4.740 0.005 0.000 0.222 68 N C 0.470 175.922 175.510 -0.096 0.000 1.133 68 N CA -0.123 52.868 53.050 -0.099 0.000 0.854 68 N CB 0.778 39.211 38.487 -0.090 0.000 1.041 68 N HN 0.313 nan 8.380 nan 0.000 0.510 69 K N 0.571 120.851 120.400 -0.201 0.000 2.360 69 K HA -0.057 4.266 4.320 0.005 0.000 0.201 69 K C 0.780 177.244 176.600 -0.226 0.000 1.046 69 K CA 1.068 57.147 56.287 -0.348 0.000 0.945 69 K CB 0.149 32.065 32.500 -0.973 0.000 0.750 69 K HN 0.196 nan 8.250 nan 0.000 0.464 70 E N 1.374 121.494 120.200 -0.133 0.000 2.190 70 E HA -0.026 4.327 4.350 0.005 0.000 0.191 70 E C 0.689 177.275 176.600 -0.024 0.000 0.978 70 E CA 0.213 56.568 56.400 -0.074 0.000 0.839 70 E CB 0.102 29.767 29.700 -0.060 0.000 0.787 70 E HN 0.281 nan 8.360 nan 0.000 0.473 71 S N 2.608 118.307 115.700 -0.001 0.000 2.563 71 S HA 0.003 4.476 4.470 0.005 0.000 0.284 71 S C -1.429 173.196 174.600 0.042 0.000 1.331 71 S CA -1.054 57.161 58.200 0.025 0.000 1.047 71 S CB 0.919 64.145 63.200 0.042 0.000 0.859 71 S HN -0.113 nan 8.310 nan 0.000 0.514 72 P HA -0.017 nan 4.420 nan 0.000 0.233 72 P C 1.406 178.726 177.300 0.033 0.000 1.167 72 P CA 0.829 63.940 63.100 0.019 0.000 0.770 72 P CB -0.378 31.327 31.700 0.008 0.000 0.837 73 V N -5.869 114.087 119.914 0.069 0.000 3.041 73 V HA 0.029 4.152 4.120 0.005 0.000 0.260 73 V C 1.720 177.910 176.094 0.160 0.000 1.105 73 V CA 1.143 63.500 62.300 0.095 0.000 1.125 73 V CB -1.423 30.466 31.823 0.110 0.000 0.730 73 V HN -0.064 nan 8.190 nan 0.000 0.479 74 F N -0.018 119.942 119.950 0.015 0.000 2.754 74 F HA 0.623 5.153 4.527 0.004 0.000 0.316 74 F C 2.309 178.127 175.800 0.030 0.000 0.959 74 F CA 0.398 58.423 58.000 0.041 0.000 1.148 74 F CB 0.080 39.116 39.000 0.059 0.000 0.951 74 F HN 0.089 nan 8.300 nan 0.000 0.625 75 A N 1.612 124.484 122.820 0.087 0.000 1.929 75 A HA -0.239 4.084 4.320 0.005 0.000 0.221 75 A C -0.409 177.127 177.584 -0.079 0.000 1.211 75 A CA 2.602 54.650 52.037 0.017 0.000 0.657 75 A CB -2.197 16.799 19.000 -0.006 0.000 0.827 75 A HN 0.353 nan 8.150 nan 0.000 0.462 76 P HA -0.100 nan 4.420 nan 0.000 0.218 76 P C 1.020 178.164 177.300 -0.261 0.000 1.146 76 P CA 1.776 64.772 63.100 -0.173 0.000 0.813 76 P CB -0.133 31.481 31.700 -0.143 0.000 0.778 77 V N -6.274 113.408 119.914 -0.387 0.000 3.177 77 V HA 0.236 4.359 4.120 0.005 0.000 0.342 77 V C 0.068 176.066 176.094 -0.159 0.000 1.379 77 V CA -0.783 61.281 62.300 -0.395 0.000 1.191 77 V CB -1.555 29.850 31.823 -0.696 0.000 1.167 77 V HN -0.075 nan 8.190 nan 0.000 0.471 78 Y N 1.934 122.025 120.300 -0.349 0.000 2.539 78 Y HA 0.616 5.168 4.550 0.004 0.000 0.352 78 Y C -0.647 175.058 175.900 -0.326 0.000 1.004 78 Y CA -1.805 56.254 58.100 -0.068 0.000 1.278 78 Y CB 0.486 38.962 38.460 0.027 0.000 1.136 78 Y HN 0.290 nan 8.280 nan 0.000 0.528 79 F N 8.905 128.798 119.950 -0.094 0.000 2.584 79 F HA 0.307 4.836 4.527 0.005 0.000 0.328 79 F C -1.659 174.005 175.800 -0.226 0.000 1.407 79 F CA -1.909 56.032 58.000 -0.099 0.000 1.145 79 F CB 0.755 39.902 39.000 0.245 0.000 1.440 79 F HN 0.389 nan 8.300 nan 0.000 0.580 80 P HA -0.217 nan 4.420 nan 0.000 0.213 80 P C 1.244 178.564 177.300 0.033 0.000 1.170 80 P CA 1.800 64.767 63.100 -0.223 0.000 0.902 80 P CB 0.520 31.987 31.700 -0.389 0.000 0.789 81 E N 0.188 120.397 120.200 0.015 0.000 2.110 81 E HA -0.180 4.173 4.350 0.005 0.000 0.193 81 E C 1.988 178.678 176.600 0.150 0.000 0.988 81 E CA 1.259 57.734 56.400 0.125 0.000 0.804 81 E CB -0.558 29.178 29.700 0.061 0.000 0.745 81 E HN 0.389 nan 8.360 nan 0.000 0.458 82 E N -0.010 120.229 120.200 0.065 0.000 2.152 82 E HA -0.009 4.344 4.350 0.005 0.000 0.192 82 E C 1.968 178.462 176.600 -0.177 0.000 0.983 82 E CA 0.627 56.954 56.400 -0.122 0.000 0.818 82 E CB 0.057 29.585 29.700 -0.288 0.000 0.758 82 E HN 0.203 nan 8.360 nan 0.000 0.467 83 L N 0.167 121.324 121.223 -0.110 0.000 2.642 83 L HA 0.132 4.475 4.340 0.005 0.000 0.233 83 L C 0.616 177.482 176.870 -0.008 0.000 1.077 83 L CA -0.332 54.424 54.840 -0.140 0.000 0.879 83 L CB -0.226 41.425 42.059 -0.680 0.000 1.151 83 L HN 0.259 nan 8.230 nan 0.000 0.495 84 H N 1.248 120.311 119.070 -0.012 0.000 3.140 84 H HA -0.016 4.543 4.556 0.005 0.000 0.316 84 H C 0.103 175.406 175.328 -0.042 0.000 0.986 84 H CA 0.312 56.403 56.048 0.071 0.000 1.397 84 H CB 0.720 30.513 29.762 0.051 0.000 1.377 84 H HN 0.134 nan 8.280 nan 0.000 0.585 85 R N 3.147 123.579 120.500 -0.114 0.000 2.344 85 R HA 0.018 4.361 4.340 0.005 0.000 0.209 85 R C 2.152 178.339 176.300 -0.188 0.000 0.886 85 R CA 0.192 56.056 56.100 -0.394 0.000 1.040 85 R CB -0.094 29.688 30.300 -0.865 0.000 1.114 85 R HN 0.699 nan 8.270 nan 0.000 0.547 86 K N 1.470 121.872 120.400 0.003 0.000 2.034 86 K HA -0.172 4.150 4.320 0.005 0.000 0.214 86 K C 1.891 178.552 176.600 0.102 0.000 1.051 86 K CA 2.043 58.381 56.287 0.086 0.000 0.931 86 K CB -0.087 32.494 32.500 0.135 0.000 0.715 86 K HN 0.080 nan 8.250 nan 0.000 0.446 87 A N 0.786 123.677 122.820 0.119 0.000 1.908 87 A HA -0.152 4.171 4.320 0.005 0.000 0.218 87 A C 2.346 179.927 177.584 -0.005 0.000 1.181 87 A CA 2.159 54.250 52.037 0.091 0.000 0.627 87 A CB -0.948 18.143 19.000 0.151 0.000 0.818 87 A HN 0.554 nan 8.150 nan 0.000 0.445 88 A N -0.624 122.145 122.820 -0.084 0.000 1.933 88 A HA 0.008 4.330 4.320 0.005 0.000 0.218 88 A C 2.148 179.688 177.584 -0.074 0.000 1.175 88 A CA 1.451 53.419 52.037 -0.115 0.000 0.628 88 A CB -0.519 18.344 19.000 -0.228 0.000 0.814 88 A HN 0.472 nan 8.150 nan 0.000 0.444 89 L N -0.749 120.439 121.223 -0.059 0.000 2.156 89 L HA -0.150 4.192 4.340 0.005 0.000 0.208 89 L C 2.499 179.229 176.870 -0.234 0.000 1.095 89 L CA 1.234 56.026 54.840 -0.080 0.000 0.770 89 L CB -0.416 41.634 42.059 -0.015 0.000 0.914 89 L HN 0.473 nan 8.230 nan 0.000 0.439 90 E N -0.574 119.498 120.200 -0.213 0.000 2.072 90 E HA -0.218 4.135 4.350 0.005 0.000 0.191 90 E C 2.217 178.500 176.600 -0.528 0.000 0.985 90 E CA 0.753 56.840 56.400 -0.522 0.000 0.801 90 E CB -0.016 29.655 29.700 -0.048 0.000 0.750 90 E HN 0.443 nan 8.360 nan 0.000 0.452 91 Q N 0.923 120.589 119.800 -0.224 0.000 2.061 91 Q HA -0.178 4.165 4.340 0.005 0.000 0.204 91 Q C 1.771 177.694 176.000 -0.127 0.000 0.984 91 Q CA 1.266 56.984 55.803 -0.140 0.000 0.846 91 Q CB -0.265 28.433 28.738 -0.067 0.000 0.902 91 Q HN 0.337 nan 8.270 nan 0.000 0.421 92 D N 0.422 120.781 120.400 -0.070 0.000 2.144 92 D HA -0.070 4.573 4.640 0.005 0.000 0.200 92 D C 2.129 178.552 176.300 0.205 0.000 0.978 92 D CA 0.585 54.672 54.000 0.144 0.000 0.833 92 D CB -0.088 40.877 40.800 0.276 0.000 0.961 92 D HN 0.196 nan 8.370 nan 0.000 0.470 93 L N 0.691 121.797 121.223 -0.196 0.000 2.201 93 L HA -0.082 4.261 4.340 0.005 0.000 0.212 93 L C 2.476 179.164 176.870 -0.304 0.000 1.105 93 L CA 0.709 55.389 54.840 -0.266 0.000 0.775 93 L CB -0.314 41.200 42.059 -0.908 0.000 0.913 93 L HN -0.031 nan 8.230 nan 0.000 0.440 94 A N -0.131 122.343 122.820 -0.576 0.000 1.972 94 A HA -0.252 4.070 4.320 0.005 0.000 0.219 94 A C 2.114 179.717 177.584 0.031 0.000 1.169 94 A CA 1.398 53.304 52.037 -0.218 0.000 0.635 94 A CB -0.617 18.313 19.000 -0.118 0.000 0.810 94 A HN 0.424 nan 8.150 nan 0.000 0.446 95 F N -1.073 118.808 119.950 -0.116 0.000 2.098 95 F HA -0.053 4.476 4.527 0.004 0.000 0.294 95 F C 1.899 177.587 175.800 -0.187 0.000 1.107 95 F CA 1.339 59.224 58.000 -0.192 0.000 1.234 95 F CB -0.517 38.273 39.000 -0.349 0.000 1.002 95 F HN 0.338 nan 8.300 nan 0.000 0.472 96 W N -1.357 119.900 121.300 -0.072 0.000 2.402 96 W HA -0.135 4.528 4.660 0.005 0.000 0.286 96 W C 1.571 177.932 176.519 -0.264 0.000 1.221 96 W CA 1.116 58.343 57.345 -0.196 0.000 1.257 96 W CB -0.476 29.032 29.460 0.080 0.000 1.120 96 W HN 0.053 nan 8.180 nan 0.000 0.551 97 Y N -0.785 119.596 120.300 0.134 0.000 2.430 97 Y HA 0.421 4.974 4.550 0.005 0.000 0.248 97 Y C 1.327 177.291 175.900 0.106 0.000 1.108 97 Y CA 0.339 58.522 58.100 0.138 0.000 1.264 97 Y CB 0.273 38.866 38.460 0.221 0.000 1.172 97 Y HN -0.099 nan 8.280 nan 0.000 0.520 98 G N 0.961 109.882 108.800 0.201 0.000 2.655 98 G HA2 -0.185 3.778 3.960 0.005 0.000 0.680 98 G HA3 -0.185 3.778 3.960 0.005 0.000 0.680 98 G C -1.938 173.127 174.900 0.274 0.000 1.302 98 G CA -0.518 44.673 45.100 0.152 0.000 0.872 98 G HN -0.033 nan 8.290 nan 0.000 0.540 99 P HA -0.139 nan 4.420 nan 0.000 0.218 99 P C 1.057 178.442 177.300 0.142 0.000 1.146 99 P CA 1.348 64.570 63.100 0.202 0.000 0.813 99 P CB 0.039 31.801 31.700 0.103 0.000 0.778 100 R N -0.423 120.129 120.500 0.087 0.000 2.609 100 R HA 0.100 4.443 4.340 0.005 0.000 0.326 100 R C 1.970 178.212 176.300 -0.098 0.000 1.090 100 R CA -0.362 55.700 56.100 -0.064 0.000 1.072 100 R CB -0.459 29.821 30.300 -0.033 0.000 1.330 100 R HN 0.379 nan 8.270 nan 0.000 0.572 101 W N 0.827 122.121 121.300 -0.010 0.000 2.305 101 W HA -0.294 4.368 4.660 0.003 0.000 0.308 101 W C 1.112 177.512 176.519 -0.199 0.000 1.226 101 W CA 1.035 58.342 57.345 -0.064 0.000 1.253 101 W CB -0.814 28.606 29.460 -0.066 0.000 1.146 101 W HN 0.223 nan 8.180 nan 0.000 0.507 102 Q N 0.998 120.091 119.800 -1.177 0.000 2.226 102 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 102 Q C 2.026 177.760 176.000 -0.444 0.000 0.975 102 Q CA 2.137 57.311 55.803 -1.049 0.000 0.866 102 Q CB -0.105 27.791 28.738 -1.404 0.000 0.915 102 Q HN 0.484 nan 8.270 nan 0.000 0.440 103 E N -1.042 118.962 120.200 -0.327 0.000 2.318 103 E HA -0.078 4.274 4.350 0.005 0.000 0.193 103 E C 1.628 178.184 176.600 -0.073 0.000 0.998 103 E CA 0.986 57.288 56.400 -0.163 0.000 0.859 103 E CB 0.624 30.247 29.700 -0.127 0.000 0.812 103 E HN 0.363 nan 8.360 nan 0.000 0.492 104 V N -0.773 119.112 119.914 -0.050 0.000 3.645 104 V HA 0.212 4.335 4.120 0.005 0.000 0.275 104 V C 0.962 177.069 176.094 0.021 0.000 1.356 104 V CA -0.483 61.840 62.300 0.038 0.000 1.051 104 V CB -0.584 31.318 31.823 0.133 0.000 0.828 104 V HN 0.111 nan 8.190 nan 0.000 0.441 105 I N 0.967 121.437 120.570 -0.166 0.000 2.813 105 I HA 0.375 4.548 4.170 0.005 0.000 0.287 105 I C -1.646 174.478 176.117 0.013 0.000 1.196 105 I CA -1.435 59.662 61.300 -0.339 0.000 1.421 105 I CB -0.177 37.546 38.000 -0.462 0.000 1.365 105 I HN 0.075 nan 8.210 nan 0.000 0.591 106 P HA 0.136 nan 4.420 nan 0.000 0.276 106 P C -1.520 175.944 177.300 0.273 0.000 1.244 106 P CA 0.019 63.222 63.100 0.171 0.000 0.801 106 P CB 0.823 32.615 31.700 0.154 0.000 1.006 107 Y N 1.275 121.568 120.300 -0.013 0.000 2.475 107 Y HA 0.280 4.834 4.550 0.006 0.000 0.343 107 Y C -0.299 175.522 175.900 -0.131 0.000 1.068 107 Y CA -0.674 57.308 58.100 -0.196 0.000 1.307 107 Y CB 0.390 38.694 38.460 -0.259 0.000 1.097 107 Y HN 0.411 nan 8.280 nan 0.000 0.530 108 T N 2.881 117.274 114.554 -0.268 0.000 2.902 108 T HA 0.397 4.750 4.350 0.005 0.000 0.280 108 T C -1.916 172.543 174.700 -0.401 0.000 0.992 108 T CA -2.118 59.821 62.100 -0.269 0.000 1.015 108 T CB 1.838 70.623 68.868 -0.137 0.000 1.044 108 T HN 0.335 nan 8.240 nan 0.000 0.520 109 P HA -0.112 nan 4.420 nan 0.000 0.217 109 P C 1.513 178.688 177.300 -0.209 0.000 1.148 109 P CA 1.490 64.440 63.100 -0.250 0.000 0.828 109 P CB -0.353 31.255 31.700 -0.154 0.000 0.783 110 A N -0.492 122.229 122.820 -0.166 0.000 1.930 110 A HA -0.112 4.210 4.320 0.005 0.000 0.217 110 A C 2.365 179.884 177.584 -0.109 0.000 1.175 110 A CA 1.629 53.593 52.037 -0.123 0.000 0.627 110 A CB -1.308 17.626 19.000 -0.109 0.000 0.815 110 A HN 0.095 nan 8.150 nan 0.000 0.443 111 M N -1.164 118.340 119.600 -0.160 0.000 2.117 111 M HA -0.205 4.278 4.480 0.005 0.000 0.262 111 M C 2.513 178.738 176.300 -0.125 0.000 1.065 111 M CA 1.962 57.191 55.300 -0.118 0.000 1.114 111 M CB -0.369 32.158 32.600 -0.123 0.000 1.361 111 M HN 0.606 nan 8.290 nan 0.000 0.408 112 Q N 0.575 120.150 119.800 -0.373 0.000 2.084 112 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 112 Q C 2.048 178.000 176.000 -0.080 0.000 0.978 112 Q CA 1.448 57.072 55.803 -0.299 0.000 0.844 112 Q CB 0.074 28.499 28.738 -0.523 0.000 0.898 112 Q HN 0.452 nan 8.270 nan 0.000 0.426 113 R N -0.777 119.670 120.500 -0.089 0.000 2.096 113 R HA -0.183 4.160 4.340 0.005 0.000 0.235 113 R C 2.178 178.480 176.300 0.004 0.000 1.127 113 R CA 1.424 57.495 56.100 -0.048 0.000 0.968 113 R CB -0.395 29.863 30.300 -0.071 0.000 0.861 113 R HN 0.344 nan 8.270 nan 0.000 0.440 114 Y N 1.192 121.417 120.300 -0.126 0.000 2.163 114 Y HA -0.164 4.389 4.550 0.005 0.000 0.288 114 Y C 2.240 178.042 175.900 -0.164 0.000 1.136 114 Y CA 0.766 58.779 58.100 -0.145 0.000 1.147 114 Y CB -0.456 37.904 38.460 -0.165 0.000 0.987 114 Y HN -0.260 nan 8.280 nan 0.000 0.509 115 V N 0.930 120.902 119.914 0.096 0.000 2.332 115 V HA -0.335 3.788 4.120 0.005 0.000 0.248 115 V C 2.473 178.558 176.094 -0.014 0.000 1.055 115 V CA 2.325 64.615 62.300 -0.017 0.000 1.038 115 V CB -0.719 31.166 31.823 0.104 0.000 0.651 115 V HN 0.345 nan 8.190 nan 0.000 0.450 116 K N 0.341 120.776 120.400 0.059 0.000 2.009 116 K HA -0.284 4.039 4.320 0.005 0.000 0.210 116 K C 2.359 178.970 176.600 0.019 0.000 1.049 116 K CA 2.036 58.366 56.287 0.071 0.000 0.929 116 K CB -0.203 32.321 32.500 0.038 0.000 0.714 116 K HN 0.217 nan 8.250 nan 0.000 0.440 117 R N 1.176 121.660 120.500 -0.027 0.000 2.096 117 R HA -0.026 4.317 4.340 0.005 0.000 0.235 117 R C 2.195 178.408 176.300 -0.146 0.000 1.127 117 R CA 1.327 57.389 56.100 -0.064 0.000 0.968 117 R CB -0.642 29.611 30.300 -0.078 0.000 0.861 117 R HN 0.332 nan 8.270 nan 0.000 0.440 118 L N -0.631 120.452 121.223 -0.232 0.000 2.017 118 L HA -0.226 4.116 4.340 0.005 0.000 0.208 118 L C 2.410 179.131 176.870 -0.249 0.000 1.073 118 L CA 1.528 56.153 54.840 -0.357 0.000 0.745 118 L CB -0.705 41.099 42.059 -0.425 0.000 0.894 118 L HN 0.352 nan 8.230 nan 0.000 0.432 119 H N -0.215 118.805 119.070 -0.083 0.000 2.389 119 H HA -0.123 4.435 4.556 0.004 0.000 0.299 119 H C 2.189 177.489 175.328 -0.047 0.000 1.081 119 H CA 1.194 57.206 56.048 -0.060 0.000 1.345 119 H CB -0.002 29.734 29.762 -0.043 0.000 1.393 119 H HN 0.441 nan 8.280 nan 0.000 0.520 120 E N 0.195 120.435 120.200 0.068 0.000 2.038 120 E HA -0.119 4.233 4.350 0.005 0.000 0.195 120 E C 2.414 179.026 176.600 0.021 0.000 1.000 120 E CA 1.209 57.630 56.400 0.035 0.000 0.803 120 E CB 0.128 29.839 29.700 0.019 0.000 0.750 120 E HN 0.098 nan 8.360 nan 0.000 0.448 121 V N 0.470 120.385 119.914 0.001 0.000 2.295 121 V HA -0.206 3.917 4.120 0.005 0.000 0.246 121 V C 2.309 178.411 176.094 0.013 0.000 1.049 121 V CA 2.019 64.330 62.300 0.018 0.000 1.024 121 V CB -0.873 30.966 31.823 0.026 0.000 0.648 121 V HN 0.439 nan 8.190 nan 0.000 0.447 122 G N -0.570 108.224 108.800 -0.011 0.000 2.443 122 G HA2 -0.198 3.765 3.960 0.005 0.000 0.219 122 G HA3 -0.198 3.765 3.960 0.005 0.000 0.219 122 G C 1.752 176.655 174.900 0.005 0.000 1.131 122 G CA 0.513 45.604 45.100 -0.015 0.000 0.775 122 G HN 0.472 nan 8.290 nan 0.000 0.547 123 R N -0.618 119.896 120.500 0.022 0.000 2.237 123 R HA 0.118 4.460 4.340 0.005 0.000 0.195 123 R C 2.432 178.740 176.300 0.012 0.000 0.956 123 R CA 1.367 57.476 56.100 0.016 0.000 1.029 123 R CB 0.203 30.514 30.300 0.018 0.000 0.972 123 R HN 0.464 nan 8.270 nan 0.000 0.493 124 T N -2.298 112.266 114.554 0.017 0.000 2.964 124 T HA 0.064 4.417 4.350 0.005 0.000 0.250 124 T C 0.546 175.259 174.700 0.022 0.000 0.982 124 T CA -0.252 61.858 62.100 0.017 0.000 0.959 124 T CB 0.430 69.307 68.868 0.016 0.000 1.141 124 T HN 0.290 nan 8.240 nan 0.000 0.494 125 E N 1.296 121.514 120.200 0.029 0.000 4.090 125 E HA 0.250 4.603 4.350 0.005 0.000 0.235 125 E C -2.275 174.358 176.600 0.054 0.000 1.187 125 E CA -1.643 54.780 56.400 0.040 0.000 1.308 125 E CB 1.076 30.801 29.700 0.042 0.000 1.222 125 E HN 0.188 nan 8.360 nan 0.000 0.414 126 P HA -0.258 nan 4.420 nan 0.000 0.222 126 P C 1.134 178.499 177.300 0.108 0.000 1.142 126 P CA 1.257 64.390 63.100 0.055 0.000 0.788 126 P CB 0.201 31.919 31.700 0.028 0.000 0.767 127 E N 0.521 120.779 120.200 0.097 0.000 2.401 127 E HA -0.120 4.232 4.350 0.005 0.000 0.199 127 E C 1.720 178.398 176.600 0.131 0.000 1.023 127 E CA 0.773 57.239 56.400 0.110 0.000 0.859 127 E CB -0.969 28.773 29.700 0.071 0.000 0.780 127 E HN 0.374 nan 8.360 nan 0.000 0.523 128 L N 0.108 121.412 121.223 0.135 0.000 2.616 128 L HA 0.111 4.454 4.340 0.005 0.000 0.229 128 L C 2.108 179.117 176.870 0.232 0.000 1.110 128 L CA -0.259 54.672 54.840 0.152 0.000 0.884 128 L CB -0.095 42.040 42.059 0.128 0.000 1.115 128 L HN 0.046 nan 8.230 nan 0.000 0.481 129 L N 0.153 121.528 121.223 0.253 0.000 2.079 129 L HA -0.196 4.147 4.340 0.005 0.000 0.210 129 L C 2.450 179.612 176.870 0.487 0.000 1.081 129 L CA 1.539 56.559 54.840 0.299 0.000 0.752 129 L CB -0.442 41.678 42.059 0.101 0.000 0.896 129 L HN 0.086 nan 8.230 nan 0.000 0.433 130 V N -0.414 119.821 119.914 0.536 0.000 2.453 130 V HA -0.323 3.800 4.120 0.005 0.000 0.252 130 V C 2.542 178.865 176.094 0.381 0.000 1.068 130 V CA 1.861 64.450 62.300 0.481 0.000 1.070 130 V CB -0.593 31.362 31.823 0.220 0.000 0.664 130 V HN 0.576 nan 8.190 nan 0.000 0.461 131 A N -1.291 121.682 122.820 0.255 0.000 1.902 131 A HA -0.231 4.092 4.320 0.005 0.000 0.217 131 A C 2.105 179.757 177.584 0.113 0.000 1.181 131 A CA 1.872 53.990 52.037 0.135 0.000 0.623 131 A CB -0.806 18.191 19.000 -0.005 0.000 0.818 131 A HN 0.768 nan 8.150 nan 0.000 0.443 132 H N -0.897 118.303 119.070 0.217 0.000 2.403 132 H HA 0.112 4.671 4.556 0.005 0.000 0.298 132 H C 2.586 178.012 175.328 0.163 0.000 1.059 132 H CA 1.158 57.290 56.048 0.139 0.000 1.363 132 H CB -0.286 29.523 29.762 0.078 0.000 1.410 132 H HN 0.529 nan 8.280 nan 0.000 0.528 133 A N 1.051 124.145 122.820 0.456 0.000 1.877 133 A HA -0.235 4.088 4.320 0.005 0.000 0.216 133 A C 2.295 180.200 177.584 0.536 0.000 1.186 133 A CA 1.619 54.006 52.037 0.584 0.000 0.620 133 A CB -1.071 18.510 19.000 0.968 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.443 134 Y N 1.294 121.840 120.300 0.410 0.000 2.089 134 Y HA -0.219 4.334 4.550 0.005 0.000 0.282 134 Y C 2.641 178.651 175.900 0.184 0.000 1.139 134 Y CA 2.608 60.908 58.100 0.334 0.000 1.123 134 Y CB -0.930 37.715 38.460 0.309 0.000 0.980 134 Y HN 0.298 nan 8.280 nan 0.000 0.493 135 T N 1.679 116.293 114.554 0.101 0.000 2.635 135 T HA -0.217 4.136 4.350 0.005 0.000 0.267 135 T C 1.973 176.557 174.700 -0.195 0.000 1.040 135 T CA 1.739 63.755 62.100 -0.140 0.000 1.156 135 T CB -0.276 68.483 68.868 -0.182 0.000 0.863 135 T HN 0.245 nan 8.240 nan 0.000 0.430 136 R N -0.134 120.290 120.500 -0.127 0.000 2.070 136 R HA -0.026 4.317 4.340 0.005 0.000 0.227 136 R C 2.395 178.691 176.300 -0.006 0.000 1.147 136 R CA 1.519 57.528 56.100 -0.152 0.000 0.924 136 R CB -1.042 29.017 30.300 -0.401 0.000 0.827 136 R HN 0.435 nan 8.270 nan 0.000 0.431 137 Y N 1.408 121.786 120.300 0.131 0.000 2.030 137 Y HA -0.203 4.350 4.550 0.005 0.000 0.274 137 Y C 2.508 178.319 175.900 -0.149 0.000 1.153 137 Y CA 1.402 59.545 58.100 0.071 0.000 1.115 137 Y CB -0.960 37.509 38.460 0.015 0.000 0.969 137 Y HN 0.020 nan 8.280 nan 0.000 0.488 138 L N -1.040 120.129 121.223 -0.091 0.000 2.201 138 L HA -0.129 4.214 4.340 0.005 0.000 0.212 138 L C 2.541 179.327 176.870 -0.141 0.000 1.105 138 L CA 1.065 55.782 54.840 -0.205 0.000 0.775 138 L CB -1.119 40.756 42.059 -0.307 0.000 0.913 138 L HN 0.363 nan 8.230 nan 0.000 0.440 139 G N -0.210 108.523 108.800 -0.111 0.000 2.404 139 G HA2 -0.216 3.747 3.960 0.005 0.000 0.214 139 G HA3 -0.216 3.747 3.960 0.005 0.000 0.214 139 G C 1.141 176.086 174.900 0.074 0.000 1.189 139 G CA 0.594 45.691 45.100 -0.005 0.000 0.789 139 G HN 0.265 nan 8.290 nan 0.000 0.533 140 D N 0.127 120.600 120.400 0.122 0.000 2.178 140 D HA -0.072 4.571 4.640 0.005 0.000 0.202 140 D C 2.385 178.775 176.300 0.149 0.000 0.974 140 D CA 0.446 54.578 54.000 0.220 0.000 0.841 140 D CB -0.170 40.856 40.800 0.377 0.000 0.953 140 D HN 0.242 nan 8.370 nan 0.000 0.478 141 L N 0.764 121.960 121.223 -0.046 0.000 2.027 141 L HA -0.110 4.233 4.340 0.005 0.000 0.206 141 L C 2.175 178.994 176.870 -0.085 0.000 1.074 141 L CA 1.537 56.208 54.840 -0.281 0.000 0.745 141 L CB -0.527 41.154 42.059 -0.629 0.000 0.898 141 L HN -0.167 nan 8.230 nan 0.000 0.433 142 S N -0.308 115.370 115.700 -0.037 0.000 2.348 142 S HA -0.084 4.389 4.470 0.005 0.000 0.221 142 S C 1.705 176.348 174.600 0.071 0.000 1.033 142 S CA 1.260 59.469 58.200 0.016 0.000 1.010 142 S CB -0.859 62.361 63.200 0.032 0.000 0.891 142 S HN 0.668 nan 8.310 nan 0.000 0.442 143 G N 0.340 109.210 108.800 0.118 0.000 2.939 143 G HA2 0.286 4.249 3.960 0.005 0.000 0.210 143 G HA3 0.286 4.249 3.960 0.005 0.000 0.210 143 G C 1.252 176.270 174.900 0.196 0.000 1.160 143 G CA 0.528 45.718 45.100 0.150 0.000 0.770 143 G HN 0.520 nan 8.290 nan 0.000 0.543 144 G N 1.081 110.018 108.800 0.228 0.000 2.553 144 G HA2 -0.292 3.671 3.960 0.005 0.000 0.218 144 G HA3 -0.292 3.671 3.960 0.005 0.000 0.218 144 G C 1.754 176.829 174.900 0.291 0.000 1.195 144 G CA 1.092 46.405 45.100 0.355 0.000 0.779 144 G HN 0.365 nan 8.290 nan 0.000 0.577 145 Q N 0.135 120.037 119.800 0.171 0.000 2.135 145 Q HA -0.087 4.255 4.340 0.005 0.000 0.204 145 Q C 2.976 179.013 176.000 0.062 0.000 0.981 145 Q CA 1.255 57.121 55.803 0.104 0.000 0.856 145 Q CB -0.903 27.876 28.738 0.069 0.000 0.902 145 Q HN 0.441 nan 8.270 nan 0.000 0.425 146 V N 1.292 121.251 119.914 0.075 0.000 2.244 146 V HA -0.232 3.891 4.120 0.005 0.000 0.244 146 V C 2.491 178.611 176.094 0.044 0.000 1.042 146 V CA 1.425 63.758 62.300 0.055 0.000 1.006 146 V CB -0.735 31.132 31.823 0.073 0.000 0.641 146 V HN 0.260 nan 8.190 nan 0.000 0.446 147 L N 0.052 121.326 121.223 0.084 0.000 2.129 147 L HA -0.255 4.087 4.340 0.005 0.000 0.212 147 L C 2.566 179.326 176.870 -0.185 0.000 1.087 147 L CA 1.979 56.878 54.840 0.098 0.000 0.757 147 L CB -0.721 41.459 42.059 0.202 0.000 0.896 147 L HN 0.385 nan 8.230 nan 0.000 0.434 148 K N 1.054 121.243 120.400 -0.352 0.000 2.002 148 K HA -0.249 4.073 4.320 0.005 0.000 0.209 148 K C 2.276 178.739 176.600 -0.229 0.000 1.048 148 K CA 1.646 57.647 56.287 -0.478 0.000 0.930 148 K CB -0.054 32.336 32.500 -0.183 0.000 0.714 148 K HN 0.095 nan 8.250 nan 0.000 0.438 149 K N 0.759 121.090 120.400 -0.115 0.000 2.063 149 K HA -0.153 4.170 4.320 0.005 0.000 0.208 149 K C 2.080 178.620 176.600 -0.101 0.000 1.048 149 K CA 1.675 57.913 56.287 -0.081 0.000 0.928 149 K CB -0.140 32.335 32.500 -0.041 0.000 0.713 149 K HN 0.210 nan 8.250 nan 0.000 0.442 150 I N 0.912 121.428 120.570 -0.090 0.000 2.142 150 I HA -0.278 3.895 4.170 0.005 0.000 0.240 150 I C 2.549 178.536 176.117 -0.217 0.000 1.078 150 I CA 1.255 62.490 61.300 -0.108 0.000 1.343 150 I CB -0.508 37.478 38.000 -0.023 0.000 1.046 150 I HN 0.264 nan 8.210 nan 0.000 0.405 151 A N 0.347 122.999 122.820 -0.281 0.000 1.917 151 A HA -0.290 4.033 4.320 0.005 0.000 0.219 151 A C 2.264 179.658 177.584 -0.317 0.000 1.182 151 A CA 1.809 53.577 52.037 -0.448 0.000 0.633 151 A CB -0.758 17.908 19.000 -0.556 0.000 0.819 151 A HN 0.510 nan 8.150 nan 0.000 0.448 152 Q N -0.829 118.844 119.800 -0.212 0.000 2.096 152 Q HA -0.241 4.102 4.340 0.005 0.000 0.204 152 Q C 2.235 178.164 176.000 -0.119 0.000 0.982 152 Q CA 1.929 57.651 55.803 -0.135 0.000 0.850 152 Q CB -0.217 28.461 28.738 -0.099 0.000 0.901 152 Q HN 0.762 nan 8.270 nan 0.000 0.422 153 K N 0.295 120.620 120.400 -0.126 0.000 2.031 153 K HA -0.084 4.239 4.320 0.005 0.000 0.205 153 K C 2.004 178.534 176.600 -0.117 0.000 1.049 153 K CA 1.087 57.311 56.287 -0.105 0.000 0.939 153 K CB -0.085 32.358 32.500 -0.095 0.000 0.717 153 K HN 0.149 nan 8.250 nan 0.000 0.438 154 A N 0.707 123.426 122.820 -0.169 0.000 1.970 154 A HA 0.008 4.331 4.320 0.005 0.000 0.216 154 A C 1.949 179.445 177.584 -0.147 0.000 1.170 154 A CA 0.867 52.797 52.037 -0.179 0.000 0.645 154 A CB -0.305 18.535 19.000 -0.268 0.000 0.816 154 A HN 0.296 nan 8.150 nan 0.000 0.447 155 L N -1.200 119.932 121.223 -0.150 0.000 2.375 155 L HA 0.013 4.356 4.340 0.005 0.000 0.215 155 L C -0.235 176.640 176.870 0.009 0.000 1.108 155 L CA 0.199 55.009 54.840 -0.050 0.000 0.830 155 L CB -0.470 41.583 42.059 -0.010 0.000 0.959 155 L HN 0.233 nan 8.230 nan 0.000 0.457 156 D N 1.415 121.801 120.400 -0.024 0.000 2.735 156 D HA -0.166 4.477 4.640 0.005 0.000 0.235 156 D C -0.141 176.165 176.300 0.011 0.000 1.175 156 D CA 0.739 54.731 54.000 -0.013 0.000 0.683 156 D CB -1.288 39.505 40.800 -0.011 0.000 1.008 156 D HN 0.167 nan 8.370 nan 0.000 0.416 157 L N 0.397 121.625 121.223 0.008 0.000 2.464 157 L HA 0.305 4.648 4.340 0.005 0.000 0.264 157 L C -0.847 176.017 176.870 -0.010 0.000 1.199 157 L CA -1.341 53.506 54.840 0.012 0.000 0.818 157 L CB -0.190 41.838 42.059 -0.051 0.000 1.102 157 L HN 0.026 nan 8.230 nan 0.000 0.473 158 P HA 0.062 nan 4.420 nan 0.000 0.274 158 P C -0.381 176.892 177.300 -0.046 0.000 1.231 158 P CA -0.526 62.575 63.100 0.002 0.000 0.790 158 P CB 0.902 32.629 31.700 0.045 0.000 0.951 159 S N -0.738 114.937 115.700 -0.042 0.000 3.864 159 S HA 0.071 4.544 4.470 0.005 0.000 0.202 159 S C 0.800 175.362 174.600 -0.065 0.000 1.402 159 S CA -0.208 57.956 58.200 -0.059 0.000 1.072 159 S CB -1.487 61.688 63.200 -0.042 0.000 1.383 159 S HN 0.448 nan 8.310 nan 0.000 0.458 160 S N -0.112 115.532 115.700 -0.093 0.000 2.572 160 S HA 0.483 4.956 4.470 0.005 0.000 0.228 160 S C 1.335 175.851 174.600 -0.139 0.000 0.963 160 S CA -0.152 57.998 58.200 -0.084 0.000 0.939 160 S CB -0.418 62.767 63.200 -0.024 0.000 0.804 160 S HN 1.463 nan 8.310 nan 0.000 0.480 161 G N 1.873 110.574 108.800 -0.165 0.000 2.283 161 G HA2 -0.251 3.712 3.960 0.005 0.000 0.280 161 G HA3 -0.251 3.712 3.960 0.005 0.000 0.280 161 G C -0.262 174.505 174.900 -0.221 0.000 1.029 161 G CA 0.626 45.629 45.100 -0.162 0.000 0.840 161 G HN 0.912 nan 8.290 nan 0.000 0.505 162 E N -3.268 116.688 120.200 -0.407 0.000 2.423 162 E HA 0.631 4.984 4.350 0.005 0.000 0.280 162 E C 0.648 176.711 176.600 -0.895 0.000 1.030 162 E CA -0.793 55.318 56.400 -0.482 0.000 0.812 162 E CB 1.187 30.680 29.700 -0.345 0.000 1.313 162 E HN 1.527 nan 8.360 nan 0.000 0.456 163 G N 0.213 108.721 108.800 -0.487 0.000 2.231 163 G HA2 -0.196 3.767 3.960 0.005 0.000 0.206 163 G HA3 -0.196 3.767 3.960 0.005 0.000 0.206 163 G C 0.318 175.473 174.900 0.426 0.000 0.996 163 G CA 0.125 45.095 45.100 -0.217 0.000 0.645 163 G HN 0.378 nan 8.290 nan 0.000 0.498 164 L N 0.249 121.626 121.223 0.257 0.000 3.431 164 L HA 0.524 4.866 4.340 0.005 0.000 0.316 164 L C 2.180 179.238 176.870 0.313 0.000 1.305 164 L CA 0.358 55.487 54.840 0.482 0.000 0.995 164 L CB 0.479 42.802 42.059 0.439 0.000 1.411 164 L HN 0.214 nan 8.230 nan 0.000 0.610 165 A N 0.511 123.414 122.820 0.138 0.000 2.024 165 A HA -0.244 4.079 4.320 0.005 0.000 0.220 165 A C 1.961 179.492 177.584 -0.088 0.000 1.164 165 A CA 1.416 53.456 52.037 0.006 0.000 0.643 165 A CB -0.479 18.494 19.000 -0.045 0.000 0.806 165 A HN 0.499 nan 8.150 nan 0.000 0.451 166 F N -0.025 119.804 119.950 -0.202 0.000 2.154 166 F HA -0.177 4.352 4.527 0.004 0.000 0.301 166 F C 1.329 176.796 175.800 -0.554 0.000 1.087 166 F CA 1.371 59.087 58.000 -0.473 0.000 1.274 166 F CB -0.383 38.265 39.000 -0.587 0.000 1.009 166 F HN 0.209 nan 8.300 nan 0.000 0.485 167 F N 0.189 120.030 119.950 -0.182 0.000 2.816 167 F HA 0.125 4.656 4.527 0.005 0.000 0.302 167 F C 0.538 176.234 175.800 -0.172 0.000 1.178 167 F CA 0.453 58.346 58.000 -0.178 0.000 1.421 167 F CB -0.717 38.342 39.000 0.097 0.000 1.114 167 F HN -0.276 nan 8.300 nan 0.000 0.573 168 T N 0.024 114.467 114.554 -0.185 0.000 2.881 168 T HA 0.346 4.699 4.350 0.005 0.000 0.291 168 T C -0.846 173.674 174.700 -0.301 0.000 0.990 168 T CA -0.349 61.682 62.100 -0.116 0.000 0.976 168 T CB 0.717 69.550 68.868 -0.057 0.000 0.970 168 T HN -0.239 nan 8.240 nan 0.000 0.438 169 F N 5.454 125.269 119.950 -0.224 0.000 2.309 169 F HA 0.296 4.826 4.527 0.005 0.000 0.366 169 F C -1.009 174.667 175.800 -0.206 0.000 1.104 169 F CA -2.335 55.503 58.000 -0.270 0.000 1.179 169 F CB 1.153 39.959 39.000 -0.323 0.000 1.437 169 F HN 0.398 nan 8.300 nan 0.000 0.528 170 P HA -0.161 nan 4.420 nan 0.000 0.220 170 P C 0.143 177.420 177.300 -0.037 0.000 1.148 170 P CA 1.365 64.434 63.100 -0.051 0.000 0.803 170 P CB 0.216 31.874 31.700 -0.069 0.000 0.782 171 N N -0.433 118.239 118.700 -0.046 0.000 2.313 171 N HA 0.208 4.951 4.740 0.005 0.000 0.207 171 N C 0.076 175.540 175.510 -0.077 0.000 1.141 171 N CA -0.115 52.912 53.050 -0.037 0.000 0.830 171 N CB -0.021 38.460 38.487 -0.011 0.000 1.008 171 N HN 0.207 nan 8.380 nan 0.000 0.481 172 I N 0.432 120.943 120.570 -0.097 0.000 2.476 172 I HA 0.252 4.425 4.170 0.005 0.000 0.281 172 I C 0.673 176.749 176.117 -0.068 0.000 1.040 172 I CA -0.435 60.776 61.300 -0.148 0.000 1.094 172 I CB 1.730 39.527 38.000 -0.338 0.000 1.219 172 I HN 0.004 nan 8.210 nan 0.000 0.450 173 A N 4.013 126.816 122.820 -0.029 0.000 1.873 173 A HA -0.016 4.307 4.320 0.005 0.000 0.215 173 A C 1.156 178.734 177.584 -0.010 0.000 1.186 173 A CA 1.149 53.179 52.037 -0.011 0.000 0.616 173 A CB 0.065 19.067 19.000 0.004 0.000 0.823 173 A HN 0.542 nan 8.150 nan 0.000 0.442 174 S N -2.174 113.524 115.700 -0.003 0.000 2.647 174 S HA 0.567 5.039 4.470 0.005 0.000 0.300 174 S C 0.674 175.276 174.600 0.003 0.000 1.129 174 S CA -0.037 58.163 58.200 0.001 0.000 1.029 174 S CB 1.488 64.696 63.200 0.012 0.000 1.007 174 S HN 0.762 nan 8.310 nan 0.000 0.484 175 A N 4.061 126.867 122.820 -0.024 0.000 1.933 175 A HA 0.006 4.329 4.320 0.005 0.000 0.218 175 A C 2.015 179.604 177.584 0.009 0.000 1.175 175 A CA 2.280 54.292 52.037 -0.042 0.000 0.628 175 A CB -1.240 17.717 19.000 -0.072 0.000 0.814 175 A HN 0.783 nan 8.150 nan 0.000 0.444 176 T N 0.136 114.694 114.554 0.007 0.000 2.737 176 T HA -0.113 4.240 4.350 0.005 0.000 0.265 176 T C 1.907 176.613 174.700 0.010 0.000 1.038 176 T CA 1.667 63.772 62.100 0.008 0.000 1.144 176 T CB -0.192 68.679 68.868 0.005 0.000 0.866 176 T HN 0.559 nan 8.240 nan 0.000 0.434 177 K N 0.304 120.714 120.400 0.018 0.000 2.097 177 K HA -0.028 4.295 4.320 0.005 0.000 0.206 177 K C 2.014 178.611 176.600 -0.004 0.000 1.049 177 K CA 1.106 57.398 56.287 0.009 0.000 0.933 177 K CB -0.316 32.196 32.500 0.020 0.000 0.717 177 K HN 0.281 nan 8.250 nan 0.000 0.442 178 F N 2.536 122.418 119.950 -0.115 0.000 2.146 178 F HA -0.126 4.404 4.527 0.005 0.000 0.298 178 F C 2.312 178.019 175.800 -0.155 0.000 1.096 178 F CA 1.375 59.269 58.000 -0.177 0.000 1.275 178 F CB -0.012 38.843 39.000 -0.241 0.000 1.008 178 F HN -0.177 nan 8.300 nan 0.000 0.480 179 K N 0.118 120.481 120.400 -0.062 0.000 2.063 179 K HA -0.254 4.069 4.320 0.005 0.000 0.208 179 K C 2.084 178.623 176.600 -0.101 0.000 1.048 179 K CA 2.017 58.259 56.287 -0.076 0.000 0.928 179 K CB -0.217 32.283 32.500 0.001 0.000 0.713 179 K HN 0.430 nan 8.250 nan 0.000 0.442 180 Q N 0.274 120.018 119.800 -0.093 0.000 2.061 180 Q HA -0.198 4.144 4.340 0.005 0.000 0.204 180 Q C 2.198 178.124 176.000 -0.124 0.000 0.984 180 Q CA 1.539 57.297 55.803 -0.074 0.000 0.846 180 Q CB -0.216 28.492 28.738 -0.051 0.000 0.902 180 Q HN 0.272 nan 8.270 nan 0.000 0.421 181 L N -0.301 120.788 121.223 -0.224 0.000 2.017 181 L HA -0.200 4.142 4.340 0.005 0.000 0.208 181 L C 2.156 178.851 176.870 -0.292 0.000 1.073 181 L CA 1.789 56.474 54.840 -0.258 0.000 0.745 181 L CB -0.805 41.043 42.059 -0.351 0.000 0.894 181 L HN 0.169 nan 8.230 nan 0.000 0.432 182 Y N 0.806 120.717 120.300 -0.648 0.000 2.128 182 Y HA -0.269 4.284 4.550 0.004 0.000 0.284 182 Y C 2.487 178.293 175.900 -0.156 0.000 1.154 182 Y CA 2.353 60.164 58.100 -0.483 0.000 1.149 182 Y CB -0.138 37.976 38.460 -0.578 0.000 0.976 182 Y HN 0.397 nan 8.280 nan 0.000 0.505 183 E N -1.211 119.010 120.200 0.035 0.000 2.110 183 E HA -0.220 4.133 4.350 0.005 0.000 0.193 183 E C 2.393 178.963 176.600 -0.050 0.000 0.988 183 E CA 1.149 57.572 56.400 0.037 0.000 0.804 183 E CB -0.319 29.426 29.700 0.075 0.000 0.745 183 E HN 0.355 nan 8.360 nan 0.000 0.458 184 S N 0.773 116.433 115.700 -0.068 0.000 2.353 184 S HA -0.198 4.275 4.470 0.005 0.000 0.222 184 S C 2.034 176.586 174.600 -0.080 0.000 1.035 184 S CA 1.366 59.528 58.200 -0.063 0.000 1.025 184 S CB -0.003 63.162 63.200 -0.057 0.000 0.902 184 S HN 0.045 nan 8.310 nan 0.000 0.440 185 R N 0.318 120.753 120.500 -0.107 0.000 2.120 185 R HA 0.156 4.499 4.340 0.005 0.000 0.234 185 R C 2.444 178.642 176.300 -0.170 0.000 1.123 185 R CA 1.520 57.548 56.100 -0.120 0.000 0.975 185 R CB -0.375 29.868 30.300 -0.095 0.000 0.866 185 R HN 0.489 nan 8.270 nan 0.000 0.446 186 M N 0.167 119.640 119.600 -0.213 0.000 2.086 186 M HA -0.167 4.316 4.480 0.005 0.000 0.261 186 M C 1.126 177.359 176.300 -0.111 0.000 1.067 186 M CA 1.503 56.693 55.300 -0.184 0.000 1.116 186 M CB -0.162 32.353 32.600 -0.141 0.000 1.348 186 M HN 0.115 nan 8.290 nan 0.000 0.407 187 N N -0.023 118.626 118.700 -0.085 0.000 2.520 187 N HA -0.077 4.666 4.740 0.005 0.000 0.185 187 N C 1.617 177.094 175.510 -0.055 0.000 1.068 187 N CA 1.480 54.493 53.050 -0.061 0.000 0.911 187 N CB -0.354 38.105 38.487 -0.046 0.000 0.961 187 N HN 0.401 nan 8.380 nan 0.000 0.446 188 S N -0.445 115.217 115.700 -0.064 0.000 2.528 188 S HA 0.098 4.571 4.470 0.005 0.000 0.219 188 S C 0.714 175.282 174.600 -0.053 0.000 0.985 188 S CA -0.375 57.794 58.200 -0.052 0.000 0.914 188 S CB -0.098 63.071 63.200 -0.053 0.000 0.776 188 S HN 0.012 nan 8.310 nan 0.000 0.526 189 L N 3.327 124.511 121.223 -0.066 0.000 2.499 189 L HA 0.254 4.597 4.340 0.005 0.000 0.273 189 L C 0.093 176.942 176.870 -0.035 0.000 1.195 189 L CA 0.635 55.441 54.840 -0.057 0.000 0.882 189 L CB 0.177 42.196 42.059 -0.067 0.000 1.133 189 L HN 0.242 nan 8.230 nan 0.000 0.483 190 E N 6.862 127.047 120.200 -0.024 0.000 2.174 190 E HA 0.549 4.901 4.350 0.005 0.000 0.282 190 E C -0.481 176.115 176.600 -0.006 0.000 0.992 190 E CA -0.158 56.233 56.400 -0.015 0.000 0.803 190 E CB 1.492 31.185 29.700 -0.012 0.000 1.090 190 E HN 0.616 nan 8.360 nan 0.000 0.396 191 M N -0.847 118.750 119.600 -0.005 0.000 2.562 191 M HA 0.328 4.811 4.480 0.005 0.000 0.281 191 M C -0.342 175.958 176.300 -0.001 0.000 1.195 191 M CA -1.012 54.289 55.300 0.001 0.000 0.888 191 M CB 1.643 34.246 32.600 0.005 0.000 1.731 191 M HN 0.233 nan 8.290 nan 0.000 0.493 192 T N -1.340 113.216 114.554 0.003 0.000 2.860 192 T HA 0.391 4.744 4.350 0.005 0.000 0.299 192 T C -1.702 172.998 174.700 0.000 0.000 1.045 192 T CA -0.939 61.162 62.100 0.001 0.000 1.071 192 T CB 0.226 69.097 68.868 0.003 0.000 0.985 192 T HN 0.683 nan 8.240 nan 0.000 0.537 193 P HA -0.108 nan 4.420 nan 0.000 0.219 193 P C 1.487 178.787 177.300 -0.000 0.000 1.146 193 P CA 1.329 64.428 63.100 -0.002 0.000 0.808 193 P CB -0.278 31.420 31.700 -0.003 0.000 0.779 194 A N 0.244 123.065 122.820 0.002 0.000 1.855 194 A HA -0.100 4.223 4.320 0.005 0.000 0.215 194 A C 2.508 180.097 177.584 0.008 0.000 1.191 194 A CA 1.862 53.902 52.037 0.005 0.000 0.613 194 A CB -1.575 17.428 19.000 0.006 0.000 0.829 194 A HN 0.052 nan 8.150 nan 0.000 0.442 195 V N 0.318 120.238 119.914 0.010 0.000 2.295 195 V HA -0.279 3.844 4.120 0.005 0.000 0.246 195 V C 2.676 178.778 176.094 0.013 0.000 1.049 195 V CA 2.384 64.694 62.300 0.016 0.000 1.024 195 V CB -0.893 30.941 31.823 0.019 0.000 0.648 195 V HN 0.697 nan 8.190 nan 0.000 0.447 196 R N -0.013 120.491 120.500 0.005 0.000 2.105 196 R HA -0.271 4.072 4.340 0.005 0.000 0.239 196 R C 2.370 178.668 176.300 -0.003 0.000 1.135 196 R CA 2.096 58.195 56.100 -0.002 0.000 0.967 196 R CB -0.284 30.010 30.300 -0.009 0.000 0.861 196 R HN 0.503 nan 8.270 nan 0.000 0.442 197 Q N 0.690 120.490 119.800 -0.001 0.000 2.084 197 Q HA -0.115 4.228 4.340 0.005 0.000 0.202 197 Q C 1.897 177.899 176.000 0.004 0.000 0.978 197 Q CA 1.800 57.603 55.803 -0.001 0.000 0.844 197 Q CB -0.043 28.695 28.738 0.000 0.000 0.898 197 Q HN 0.329 nan 8.270 nan 0.000 0.426 198 R N -0.898 119.608 120.500 0.010 0.000 2.115 198 R HA -0.036 4.307 4.340 0.005 0.000 0.230 198 R C 2.230 178.542 176.300 0.020 0.000 1.111 198 R CA 1.196 57.306 56.100 0.017 0.000 0.976 198 R CB -0.233 30.080 30.300 0.023 0.000 0.870 198 R HN 0.169 nan 8.270 nan 0.000 0.445 199 V N 1.520 121.445 119.914 0.019 0.000 2.343 199 V HA -0.242 3.880 4.120 0.005 0.000 0.247 199 V C 2.306 178.401 176.094 0.003 0.000 1.051 199 V CA 1.434 63.746 62.300 0.020 0.000 1.036 199 V CB -0.340 31.493 31.823 0.017 0.000 0.654 199 V HN 0.232 nan 8.190 nan 0.000 0.451 200 I N -0.201 120.365 120.570 -0.006 0.000 2.179 200 I HA -0.147 4.026 4.170 0.005 0.000 0.242 200 I C 2.614 178.733 176.117 0.004 0.000 1.088 200 I CA 1.460 62.754 61.300 -0.010 0.000 1.357 200 I CB -1.275 36.717 38.000 -0.014 0.000 1.051 200 I HN 0.356 nan 8.210 nan 0.000 0.409 201 E N 0.638 120.841 120.200 0.005 0.000 2.077 201 E HA -0.246 4.107 4.350 0.005 0.000 0.193 201 E C 2.045 178.649 176.600 0.008 0.000 0.989 201 E CA 1.027 57.432 56.400 0.009 0.000 0.800 201 E CB -0.201 29.504 29.700 0.009 0.000 0.746 201 E HN 0.412 nan 8.360 nan 0.000 0.452 202 E N 0.780 120.980 120.200 0.000 0.000 2.204 202 E HA -0.101 4.252 4.350 0.005 0.000 0.195 202 E C 1.767 178.304 176.600 -0.105 0.000 0.990 202 E CA 1.113 57.494 56.400 -0.032 0.000 0.821 202 E CB -0.202 29.493 29.700 -0.009 0.000 0.750 202 E HN 0.217 nan 8.360 nan 0.000 0.477 203 A N 0.598 123.403 122.820 -0.024 0.000 1.930 203 A HA -0.181 4.142 4.320 0.005 0.000 0.217 203 A C 1.983 179.686 177.584 0.198 0.000 1.175 203 A CA 1.556 53.634 52.037 0.069 0.000 0.627 203 A CB -0.301 18.786 19.000 0.145 0.000 0.815 203 A HN 0.167 nan 8.150 nan 0.000 0.443 204 K N -0.864 119.610 120.400 0.124 0.000 2.057 204 K HA -0.078 4.245 4.320 0.005 0.000 0.206 204 K C 2.095 178.756 176.600 0.102 0.000 1.050 204 K CA 1.649 58.015 56.287 0.132 0.000 0.935 204 K CB -0.443 32.084 32.500 0.047 0.000 0.715 204 K HN 0.443 nan 8.250 nan 0.000 0.439 205 T N 1.437 116.004 114.554 0.021 0.000 2.684 205 T HA -0.198 4.154 4.350 0.005 0.000 0.267 205 T C 2.020 176.669 174.700 -0.085 0.000 1.036 205 T CA 1.535 63.621 62.100 -0.024 0.000 1.148 205 T CB -0.320 68.540 68.868 -0.014 0.000 0.863 205 T HN 0.341 nan 8.240 nan 0.000 0.436 206 A N 0.857 123.593 122.820 -0.140 0.000 1.883 206 A HA -0.063 4.260 4.320 0.005 0.000 0.217 206 A C 2.019 179.428 177.584 -0.291 0.000 1.186 206 A CA 1.528 53.405 52.037 -0.267 0.000 0.624 206 A CB -1.091 17.677 19.000 -0.387 0.000 0.822 206 A HN 0.469 nan 8.150 nan 0.000 0.444 207 F N -0.124 119.746 119.950 -0.133 0.000 2.134 207 F HA -0.113 4.418 4.527 0.005 0.000 0.299 207 F C 2.146 177.864 175.800 -0.136 0.000 1.097 207 F CA 1.485 59.425 58.000 -0.101 0.000 1.264 207 F CB -0.363 38.619 39.000 -0.030 0.000 1.001 207 F HN 0.096 nan 8.300 nan 0.000 0.479 208 L N -0.657 120.597 121.223 0.051 0.000 2.083 208 L HA -0.226 4.117 4.340 0.005 0.000 0.209 208 L C 2.297 179.080 176.870 -0.145 0.000 1.083 208 L CA 0.967 55.792 54.840 -0.025 0.000 0.752 208 L CB -0.679 41.368 42.059 -0.020 0.000 0.899 208 L HN 0.176 nan 8.230 nan 0.000 0.433 209 L N -0.462 120.597 121.223 -0.273 0.000 2.131 209 L HA -0.192 4.151 4.340 0.005 0.000 0.210 209 L C 2.346 178.963 176.870 -0.421 0.000 1.092 209 L CA 0.953 55.535 54.840 -0.431 0.000 0.759 209 L CB -0.520 41.042 42.059 -0.827 0.000 0.903 209 L HN 0.395 nan 8.230 nan 0.000 0.435 210 N N 0.164 118.612 118.700 -0.420 0.000 2.207 210 N HA -0.075 4.668 4.740 0.005 0.000 0.182 210 N C 1.972 177.042 175.510 -0.734 0.000 1.020 210 N CA 1.165 53.893 53.050 -0.536 0.000 0.858 210 N CB 0.064 38.279 38.487 -0.454 0.000 0.991 210 N HN 0.293 nan 8.380 nan 0.000 0.427 211 I N 1.711 122.104 120.570 -0.295 0.000 2.127 211 I HA -0.324 3.849 4.170 0.005 0.000 0.241 211 I C 2.769 178.844 176.117 -0.069 0.000 1.075 211 I CA 1.231 62.510 61.300 -0.034 0.000 1.334 211 I CB -0.335 37.706 38.000 0.069 0.000 1.040 211 I HN 0.224 nan 8.210 nan 0.000 0.405 212 Q N 0.729 120.459 119.800 -0.116 0.000 2.077 212 Q HA -0.285 4.058 4.340 0.005 0.000 0.206 212 Q C 2.324 178.257 176.000 -0.113 0.000 0.989 212 Q CA 2.022 57.770 55.803 -0.091 0.000 0.853 212 Q CB -0.176 28.497 28.738 -0.108 0.000 0.907 212 Q HN 0.421 nan 8.270 nan 0.000 0.418 213 L N 0.137 121.231 121.223 -0.213 0.000 2.046 213 L HA -0.142 4.201 4.340 0.005 0.000 0.208 213 L C 1.898 178.673 176.870 -0.158 0.000 1.077 213 L CA 1.685 56.394 54.840 -0.217 0.000 0.747 213 L CB -0.709 41.178 42.059 -0.287 0.000 0.896 213 L HN 0.205 nan 8.230 nan 0.000 0.432 214 F N 0.636 120.525 119.950 -0.102 0.000 2.102 214 F HA -0.167 4.362 4.527 0.005 0.000 0.298 214 F C 2.503 178.270 175.800 -0.054 0.000 1.105 214 F CA 1.513 59.443 58.000 -0.116 0.000 1.239 214 F CB -1.187 37.831 39.000 0.030 0.000 0.991 214 F HN 0.234 nan 8.300 nan 0.000 0.474 215 E N -0.113 120.195 120.200 0.179 0.000 2.085 215 E HA -0.255 4.098 4.350 0.005 0.000 0.194 215 E C 2.152 178.781 176.600 0.048 0.000 0.994 215 E CA 1.383 57.849 56.400 0.111 0.000 0.801 215 E CB -0.377 29.368 29.700 0.074 0.000 0.743 215 E HN 0.517 nan 8.360 nan 0.000 0.453 216 E N 1.085 121.284 120.200 -0.002 0.000 2.051 216 E HA -0.186 4.167 4.350 0.005 0.000 0.192 216 E C 2.228 178.799 176.600 -0.049 0.000 0.991 216 E CA 0.688 57.066 56.400 -0.037 0.000 0.799 216 E CB 0.012 29.672 29.700 -0.067 0.000 0.748 216 E HN 0.219 nan 8.360 nan 0.000 0.449 217 L N 0.564 121.734 121.223 -0.088 0.000 2.046 217 L HA -0.217 4.126 4.340 0.005 0.000 0.208 217 L C 2.838 179.716 176.870 0.012 0.000 1.077 217 L CA 1.339 56.098 54.840 -0.135 0.000 0.747 217 L CB -0.546 41.238 42.059 -0.458 0.000 0.896 217 L HN 0.232 nan 8.230 nan 0.000 0.432 218 Q N 0.620 120.485 119.800 0.109 0.000 2.084 218 Q HA -0.258 4.085 4.340 0.005 0.000 0.202 218 Q C 2.001 178.054 176.000 0.089 0.000 0.978 218 Q CA 1.815 57.746 55.803 0.213 0.000 0.844 218 Q CB -0.075 28.798 28.738 0.226 0.000 0.898 218 Q HN 0.312 nan 8.270 nan 0.000 0.426 219 E N -0.317 119.900 120.200 0.027 0.000 2.150 219 E HA -0.106 4.247 4.350 0.005 0.000 0.193 219 E C 1.696 178.208 176.600 -0.147 0.000 0.985 219 E CA 1.064 57.444 56.400 -0.034 0.000 0.814 219 E CB -0.290 29.389 29.700 -0.034 0.000 0.752 219 E HN 0.516 nan 8.360 nan 0.000 0.466 220 L N -0.280 120.861 121.223 -0.136 0.000 2.156 220 L HA -0.052 4.291 4.340 0.005 0.000 0.208 220 L C 2.178 178.947 176.870 -0.169 0.000 1.095 220 L CA 0.647 55.351 54.840 -0.225 0.000 0.770 220 L CB -0.188 41.811 42.059 -0.100 0.000 0.914 220 L HN 0.182 nan 8.230 nan 0.000 0.439 221 L N -1.031 120.178 121.223 -0.024 0.000 2.418 221 L HA -0.039 4.304 4.340 0.005 0.000 0.218 221 L C 2.364 179.268 176.870 0.056 0.000 1.125 221 L CA 1.101 55.973 54.840 0.054 0.000 0.835 221 L CB -0.416 41.726 42.059 0.139 0.000 0.953 221 L HN 0.408 nan 8.230 nan 0.000 0.454 222 T N -6.028 108.541 114.554 0.025 0.000 3.056 222 T HA 0.120 4.473 4.350 0.005 0.000 0.241 222 T C 0.644 175.420 174.700 0.127 0.000 1.006 222 T CA -0.264 61.876 62.100 0.066 0.000 1.115 222 T CB 0.173 69.077 68.868 0.060 0.000 0.939 222 T HN 0.137 nan 8.240 nan 0.000 0.462 223 H N 0.000 119.097 119.070 0.045 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.069 56.048 0.035 0.000 1.023 223 H CB 0.000 29.781 29.762 0.032 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496