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 3d2l_1_A DATA FIRST_RESID 5 DATA SEQUENCE QFAYVYDELX QDVPYPEWVA WVLEQVEPGK RIADIGCGTG TATLLLADHY DATA SEQUENCE EVTGVDLSEE XLEIAQEKAX ETNRHVDFWV QDXRELELPE PVDAITILCD DATA SEQUENCE SLNYLQTEAD VKQTFDSAAR LLTDGGKLLF DVHSPYKXET LFNGKTYATH DATA SEQUENCE AEQSSYIWFA DPGEEPLSVV HELTFFIEGE DGRYDRVDET HHQRTYPPEQ DATA SEQUENCE YITWLREAGF RVCAVTGDFK SDAPTETAER IFFVAEKI 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.059 176.000 0.098 0.000 1.003 5 Q CA 0.000 55.868 55.803 0.108 0.000 1.022 5 Q CB 0.000 28.816 28.738 0.131 0.000 1.108 6 F N 2.129 122.045 119.950 -0.058 0.000 2.141 6 F HA -0.327 4.200 4.527 -0.000 0.000 0.300 6 F C 1.908 177.587 175.800 -0.202 0.000 1.079 6 F CA 2.480 60.400 58.000 -0.133 0.000 1.264 6 F CB 0.183 39.094 39.000 -0.148 0.000 1.011 6 F HN 0.624 nan 8.300 nan 0.000 0.487 7 A N -0.697 122.014 122.820 -0.182 0.000 2.032 7 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 7 A C 1.911 179.253 177.584 -0.403 0.000 1.165 7 A CA 1.790 53.673 52.037 -0.257 0.000 0.645 7 A CB -1.576 17.296 19.000 -0.215 0.000 0.807 7 A HN 0.594 nan 8.150 nan 0.000 0.453 8 Y N 0.054 120.200 120.300 -0.256 0.000 2.403 8 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 8 Y C 2.598 178.318 175.900 -0.301 0.000 1.143 8 Y CA 1.254 59.225 58.100 -0.215 0.000 1.257 8 Y CB -0.709 37.664 38.460 -0.144 0.000 0.984 8 Y HN 0.297 nan 8.280 nan 0.000 0.550 9 V N -2.921 116.706 119.914 -0.478 0.000 2.594 9 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 9 V C 1.649 177.428 176.094 -0.524 0.000 1.069 9 V CA 1.547 63.486 62.300 -0.603 0.000 1.082 9 V CB -1.134 29.957 31.823 -1.221 0.000 0.680 9 V HN 0.277 nan 8.190 nan 0.000 0.469 10 Y N 1.302 121.347 120.300 -0.426 0.000 2.263 10 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 10 Y C 2.430 178.258 175.900 -0.119 0.000 1.130 10 Y CA 1.594 59.528 58.100 -0.276 0.000 1.179 10 Y CB -0.651 37.620 38.460 -0.315 0.000 0.998 10 Y HN 0.286 nan 8.280 nan 0.000 0.532 11 D N -0.054 120.382 120.400 0.059 0.000 2.144 11 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 11 D C 1.852 178.226 176.300 0.123 0.000 0.978 11 D CA 1.224 55.286 54.000 0.103 0.000 0.833 11 D CB -0.129 40.755 40.800 0.141 0.000 0.961 11 D HN 0.456 nan 8.370 nan 0.000 0.470 12 E N 0.262 120.523 120.200 0.103 0.000 2.028 12 E HA -0.051 4.298 4.350 -0.000 0.000 0.190 12 E C 1.367 178.068 176.600 0.168 0.000 0.984 12 E CA -0.118 56.360 56.400 0.130 0.000 0.800 12 E CB 0.051 29.827 29.700 0.126 0.000 0.758 12 E HN 0.216 nan 8.360 nan 0.000 0.448 16 D N 1.632 122.096 120.400 0.107 0.000 2.349 16 D HA 0.190 4.830 4.640 -0.000 0.000 0.214 16 D C 0.096 176.423 176.300 0.044 0.000 1.063 16 D CA 0.157 54.205 54.000 0.080 0.000 0.847 16 D CB 1.079 41.927 40.800 0.079 0.000 0.933 16 D HN 0.055 nan 8.370 nan 0.000 0.513 17 V N 3.954 123.862 119.914 -0.010 0.000 2.485 17 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 17 V C -1.723 174.267 176.094 -0.172 0.000 1.022 17 V CA -0.681 61.525 62.300 -0.156 0.000 1.067 17 V CB 0.778 32.316 31.823 -0.474 0.000 0.967 17 V HN 0.039 nan 8.190 nan 0.000 0.479 18 P HA 0.119 nan 4.420 nan 0.000 0.225 18 P C 0.290 177.781 177.300 0.319 0.000 1.813 18 P CA -0.221 62.942 63.100 0.106 0.000 1.013 18 P CB -0.008 31.692 31.700 -0.000 0.000 1.961 19 Y N 1.857 122.391 120.300 0.390 0.000 2.193 19 Y HA -0.160 4.390 4.550 -0.000 0.000 0.285 19 Y C -0.320 175.851 175.900 0.451 0.000 1.166 19 Y CA 1.807 60.163 58.100 0.425 0.000 1.181 19 Y CB -2.556 36.007 38.460 0.171 0.000 0.976 19 Y HN 0.325 nan 8.280 nan 0.000 0.520 20 P HA -0.144 nan 4.420 nan 0.000 0.221 20 P C 1.231 178.693 177.300 0.269 0.000 1.145 20 P CA 1.536 64.822 63.100 0.311 0.000 0.795 20 P CB 0.050 31.872 31.700 0.203 0.000 0.775 21 E N -1.575 118.750 120.200 0.208 0.000 2.106 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 21 E C 1.985 178.771 176.600 0.310 0.000 0.984 21 E CA 0.930 57.325 56.400 -0.009 0.000 0.806 21 E CB -0.495 28.816 29.700 -0.649 0.000 0.750 21 E HN 0.480 nan 8.360 nan 0.000 0.458 22 W N 0.810 122.390 121.300 0.467 0.000 2.381 22 W HA -0.111 4.549 4.660 -0.000 0.000 0.301 22 W C 2.180 179.015 176.519 0.525 0.000 1.205 22 W CA 0.548 58.285 57.345 0.654 0.000 1.285 22 W CB -0.317 29.509 29.460 0.609 0.000 1.133 22 W HN -0.069 nan 8.180 nan 0.000 0.521 23 V N 0.887 121.166 119.914 0.608 0.000 2.343 23 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 23 V C 2.519 178.775 176.094 0.270 0.000 1.051 23 V CA 2.123 64.660 62.300 0.396 0.000 1.036 23 V CB -1.462 30.558 31.823 0.329 0.000 0.654 23 V HN 0.122 nan 8.190 nan 0.000 0.451 24 A N -0.853 122.113 122.820 0.243 0.000 1.972 24 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 24 A C 1.944 179.645 177.584 0.195 0.000 1.169 24 A CA 1.960 54.084 52.037 0.146 0.000 0.635 24 A CB -0.823 18.239 19.000 0.104 0.000 0.810 24 A HN 0.770 nan 8.150 nan 0.000 0.446 25 W N 0.633 121.991 121.300 0.096 0.000 2.381 25 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 25 W C 1.872 178.447 176.519 0.092 0.000 1.205 25 W CA 1.843 59.222 57.345 0.057 0.000 1.285 25 W CB -0.536 28.944 29.460 0.033 0.000 1.133 25 W HN 0.077 nan 8.180 nan 0.000 0.521 26 V N 1.592 121.480 119.914 -0.044 0.000 2.332 26 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 26 V C 2.448 178.499 176.094 -0.072 0.000 1.055 26 V CA 2.096 64.253 62.300 -0.237 0.000 1.038 26 V CB -1.175 30.627 31.823 -0.036 0.000 0.651 26 V HN 0.236 nan 8.190 nan 0.000 0.450 27 L N -0.217 121.041 121.223 0.058 0.000 2.187 27 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 27 L C 2.486 179.355 176.870 -0.002 0.000 1.100 27 L CA 1.541 56.410 54.840 0.049 0.000 0.765 27 L CB -0.572 41.450 42.059 -0.062 0.000 0.904 27 L HN 0.446 nan 8.230 nan 0.000 0.437 28 E N -0.770 119.406 120.200 -0.039 0.000 2.285 28 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 28 E C 1.851 178.406 176.600 -0.077 0.000 0.997 28 E CA 0.550 56.925 56.400 -0.041 0.000 0.845 28 E CB 0.177 29.872 29.700 -0.008 0.000 0.782 28 E HN 0.506 nan 8.360 nan 0.000 0.491 29 Q N -0.417 119.291 119.800 -0.153 0.000 2.402 29 Q HA 0.143 4.483 4.340 -0.000 0.000 0.231 29 Q C 0.188 176.134 176.000 -0.092 0.000 0.888 29 Q CA 0.390 56.097 55.803 -0.159 0.000 0.938 29 Q CB 1.467 30.014 28.738 -0.318 0.000 1.086 29 Q HN 0.026 nan 8.270 nan 0.000 0.543 30 V N 2.362 122.252 119.914 -0.041 0.000 2.483 30 V HA 0.247 4.367 4.120 -0.000 0.000 0.297 30 V C -0.550 175.664 176.094 0.199 0.000 1.027 30 V CA -0.937 61.384 62.300 0.034 0.000 0.855 30 V CB 2.009 33.773 31.823 -0.098 0.000 0.995 30 V HN 0.001 nan 8.190 nan 0.000 0.424 31 E N 5.949 126.238 120.200 0.149 0.000 2.465 31 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 31 E C -2.443 174.268 176.600 0.185 0.000 0.980 31 E CA -0.987 55.489 56.400 0.126 0.000 0.927 31 E CB 0.121 29.866 29.700 0.074 0.000 0.934 31 E HN 0.435 nan 8.360 nan 0.000 0.459 32 P HA 0.022 nan 4.420 nan 0.000 0.268 32 P C 0.771 178.035 177.300 -0.060 0.000 1.208 32 P CA 0.966 63.925 63.100 -0.236 0.000 0.777 32 P CB 0.671 32.248 31.700 -0.205 0.000 0.875 33 G N 0.398 109.157 108.800 -0.067 0.000 2.241 33 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 33 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 33 G C 0.283 175.264 174.900 0.136 0.000 0.998 33 G CA -0.183 44.941 45.100 0.040 0.000 0.621 33 G HN 0.524 nan 8.290 nan 0.000 0.519 34 K N 0.522 121.068 120.400 0.242 0.000 2.149 34 K HA 0.414 4.734 4.320 -0.000 0.000 0.245 34 K C 0.481 177.211 176.600 0.217 0.000 1.024 34 K CA -0.245 56.170 56.287 0.213 0.000 0.899 34 K CB 0.500 33.111 32.500 0.185 0.000 1.038 34 K HN 0.270 nan 8.250 nan 0.000 0.496 35 R N 1.348 121.912 120.500 0.107 0.000 2.229 35 R HA 0.420 4.760 4.340 -0.000 0.000 0.328 35 R C -0.197 176.109 176.300 0.010 0.000 1.009 35 R CA -0.298 55.844 56.100 0.069 0.000 0.864 35 R CB 0.558 30.891 30.300 0.055 0.000 1.085 35 R HN 0.439 nan 8.270 nan 0.000 0.453 36 I N 1.624 122.183 120.570 -0.019 0.000 2.545 36 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 36 I C -0.331 175.765 176.117 -0.035 0.000 1.040 36 I CA -1.036 60.215 61.300 -0.082 0.000 1.068 36 I CB 2.234 40.096 38.000 -0.230 0.000 1.251 36 I HN 0.607 nan 8.210 nan 0.000 0.424 37 A N 3.747 126.557 122.820 -0.018 0.000 2.258 37 A HA 0.453 4.772 4.320 -0.000 0.000 0.316 37 A C -0.847 176.742 177.584 0.008 0.000 1.279 37 A CA -0.384 51.658 52.037 0.008 0.000 0.876 37 A CB 0.499 19.521 19.000 0.036 0.000 1.170 37 A HN 0.680 nan 8.150 nan 0.000 0.520 38 D N 3.232 123.636 120.400 0.007 0.000 2.412 38 D HA 0.437 5.077 4.640 -0.000 0.000 0.224 38 D C -0.019 176.309 176.300 0.048 0.000 1.093 38 D CA -0.179 53.838 54.000 0.028 0.000 0.850 38 D CB 0.471 41.286 40.800 0.025 0.000 1.046 38 D HN 0.551 nan 8.370 nan 0.000 0.507 39 I N 0.008 120.612 120.570 0.056 0.000 2.498 39 I HA 0.726 4.896 4.170 -0.000 0.000 0.301 39 I C 0.900 177.043 176.117 0.045 0.000 0.984 39 I CA -0.780 60.553 61.300 0.056 0.000 1.204 39 I CB 1.829 39.863 38.000 0.057 0.000 1.362 39 I HN 0.532 nan 8.210 nan 0.000 0.471 40 G N 4.253 113.069 108.800 0.027 0.000 2.272 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 40 G C 0.618 175.503 174.900 -0.024 0.000 1.067 40 G CA 0.275 45.372 45.100 -0.004 0.000 0.902 40 G HN 1.291 nan 8.290 nan 0.000 0.500 41 C N -1.117 118.178 119.300 -0.009 0.000 2.522 41 C HA 0.525 4.985 4.460 -0.000 0.000 0.271 41 C C 2.594 177.524 174.990 -0.101 0.000 1.425 41 C CA 0.299 59.306 59.018 -0.018 0.000 1.751 41 C CB -1.344 26.444 27.740 0.080 0.000 1.775 41 C HN 2.347 nan 8.230 nan 0.000 0.557 42 G N 1.961 110.669 108.800 -0.153 0.000 2.651 42 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.315 42 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.315 42 G C 0.927 175.666 174.900 -0.268 0.000 1.258 42 G CA 2.241 47.194 45.100 -0.244 0.000 1.002 42 G HN 1.319 nan 8.290 nan 0.000 0.551 43 T N -0.940 113.442 114.554 -0.286 0.000 3.194 43 T HA 0.431 4.780 4.350 -0.000 0.000 0.251 43 T C 2.250 176.752 174.700 -0.330 0.000 1.132 43 T CA 1.380 63.285 62.100 -0.325 0.000 1.028 43 T CB -0.232 68.462 68.868 -0.290 0.000 0.976 43 T HN 2.711 nan 8.240 nan 0.000 0.535 44 G N 0.875 109.522 108.800 -0.256 0.000 2.168 44 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 44 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 44 G C 0.833 175.652 174.900 -0.134 0.000 0.997 44 G CA 0.625 45.650 45.100 -0.125 0.000 0.708 44 G HN 0.543 nan 8.290 nan 0.000 0.520 45 T N 0.408 114.795 114.554 -0.279 0.000 2.684 45 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 45 T C 2.773 177.255 174.700 -0.364 0.000 1.036 45 T CA 2.444 64.332 62.100 -0.354 0.000 1.148 45 T CB -0.322 68.213 68.868 -0.556 0.000 0.863 45 T HN 1.209 nan 8.240 nan 0.000 0.436 46 A N 1.261 123.794 122.820 -0.477 0.000 1.968 46 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 46 A C 2.541 180.120 177.584 -0.008 0.000 1.169 46 A CA 1.732 53.647 52.037 -0.204 0.000 0.638 46 A CB -1.049 17.868 19.000 -0.139 0.000 0.812 46 A HN 0.502 nan 8.150 nan 0.000 0.446 47 T N 0.899 115.454 114.554 0.002 0.000 2.746 47 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 47 T C 1.788 176.542 174.700 0.090 0.000 1.039 47 T CA 1.461 63.608 62.100 0.077 0.000 1.142 47 T CB -0.426 68.545 68.868 0.170 0.000 0.866 47 T HN 0.375 nan 8.240 nan 0.000 0.444 48 L N 0.344 121.623 121.223 0.093 0.000 2.083 48 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 48 L C 2.512 179.430 176.870 0.080 0.000 1.083 48 L CA 1.064 55.955 54.840 0.084 0.000 0.752 48 L CB -0.710 41.390 42.059 0.070 0.000 0.899 48 L HN 0.264 nan 8.230 nan 0.000 0.433 49 L N -0.547 120.735 121.223 0.098 0.000 2.056 49 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 49 L C 2.534 179.551 176.870 0.246 0.000 1.078 49 L CA 1.045 55.980 54.840 0.158 0.000 0.749 49 L CB -0.424 41.749 42.059 0.191 0.000 0.901 49 L HN 0.250 nan 8.230 nan 0.000 0.433 50 L N -0.135 121.242 121.223 0.257 0.000 2.083 50 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 50 L C 2.814 179.876 176.870 0.320 0.000 1.083 50 L CA 1.110 56.175 54.840 0.374 0.000 0.752 50 L CB -0.705 41.514 42.059 0.267 0.000 0.899 50 L HN 0.252 nan 8.230 nan 0.000 0.433 51 A N -0.511 122.404 122.820 0.159 0.000 2.125 51 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 51 A C 1.668 179.257 177.584 0.010 0.000 1.156 51 A CA 1.680 53.767 52.037 0.083 0.000 0.671 51 A CB -0.428 18.590 19.000 0.030 0.000 0.794 51 A HN 0.367 nan 8.150 nan 0.000 0.459 52 D N -1.268 119.095 120.400 -0.061 0.000 2.363 52 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 52 D C 0.993 176.937 176.300 -0.594 0.000 0.994 52 D CA 0.818 54.636 54.000 -0.304 0.000 0.890 52 D CB -0.080 40.503 40.800 -0.363 0.000 0.906 52 D HN 0.680 nan 8.370 nan 0.000 0.530 53 H N -2.258 116.754 119.070 -0.097 0.000 3.643 53 H HA 0.143 4.699 4.556 -0.000 0.000 0.256 53 H C -0.197 174.815 175.328 -0.527 0.000 1.107 53 H CA 0.092 55.924 56.048 -0.360 0.000 1.175 53 H CB 1.030 30.447 29.762 -0.576 0.000 1.519 53 H HN 0.069 nan 8.280 nan 0.000 0.565 54 Y N 0.848 121.213 120.300 0.108 0.000 2.609 54 Y HA 0.279 4.829 4.550 -0.000 0.000 0.342 54 Y C -0.009 175.914 175.900 0.038 0.000 1.058 54 Y CA -1.247 56.894 58.100 0.070 0.000 1.055 54 Y CB 1.322 39.825 38.460 0.072 0.000 1.292 54 Y HN -0.178 nan 8.280 nan 0.000 0.476 55 E N 2.097 122.425 120.200 0.212 0.000 2.070 55 E HA 0.345 4.695 4.350 -0.000 0.000 0.282 55 E C -0.945 175.717 176.600 0.103 0.000 1.104 55 E CA -0.165 56.311 56.400 0.127 0.000 0.876 55 E CB 0.817 30.576 29.700 0.099 0.000 1.055 55 E HN 0.319 nan 8.360 nan 0.000 0.401 56 V N 2.731 122.678 119.914 0.056 0.000 2.667 56 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 56 V C 0.296 176.322 176.094 -0.113 0.000 1.048 56 V CA -0.718 61.574 62.300 -0.014 0.000 0.928 56 V CB 2.179 33.996 31.823 -0.009 0.000 1.004 56 V HN 0.525 nan 8.190 nan 0.000 0.444 57 T N 2.510 116.997 114.554 -0.111 0.000 2.848 57 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 57 T C 0.156 174.755 174.700 -0.168 0.000 0.995 57 T CA -0.392 61.611 62.100 -0.160 0.000 0.970 57 T CB 1.641 70.519 68.868 0.017 0.000 0.976 57 T HN 1.035 nan 8.240 nan 0.000 0.441 58 G N 1.252 109.849 108.800 -0.338 0.000 2.371 58 G HA2 0.646 4.606 3.960 -0.000 0.000 0.326 58 G HA3 0.646 4.606 3.960 -0.000 0.000 0.326 58 G C -1.187 173.774 174.900 0.102 0.000 1.127 58 G CA -0.481 44.568 45.100 -0.086 0.000 0.885 58 G HN 0.669 nan 8.290 nan 0.000 0.477 59 V N 1.478 121.474 119.914 0.136 0.000 2.760 59 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 59 V C -1.005 175.143 176.094 0.090 0.000 1.077 59 V CA -0.585 61.800 62.300 0.143 0.000 0.910 59 V CB 2.247 34.145 31.823 0.125 0.000 1.008 59 V HN 0.943 nan 8.190 nan 0.000 0.424 60 D N 1.732 122.173 120.400 0.068 0.000 2.609 60 D HA 0.448 5.088 4.640 -0.000 0.000 0.239 60 D C 0.316 176.614 176.300 -0.004 0.000 1.229 60 D CA -0.642 53.358 54.000 0.001 0.000 0.808 60 D CB 2.153 42.924 40.800 -0.048 0.000 1.448 60 D HN 0.334 nan 8.370 nan 0.000 0.433 61 L N 0.454 121.656 121.223 -0.035 0.000 2.478 61 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 61 L C 0.700 177.545 176.870 -0.042 0.000 1.140 61 L CA 0.524 55.346 54.840 -0.030 0.000 0.842 61 L CB 0.134 42.170 42.059 -0.039 0.000 0.953 61 L HN 0.220 nan 8.230 nan 0.000 0.452 62 S N -0.459 115.199 115.700 -0.070 0.000 2.410 62 S HA 0.132 4.602 4.470 -0.000 0.000 0.304 62 S C 0.862 175.418 174.600 -0.073 0.000 1.095 62 S CA -0.628 57.527 58.200 -0.076 0.000 1.089 62 S CB 0.959 64.091 63.200 -0.114 0.000 0.968 62 S HN 0.177 nan 8.310 nan 0.000 0.480 63 E N 3.117 123.287 120.200 -0.049 0.000 2.118 63 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 63 E C 0.610 177.164 176.600 -0.077 0.000 0.992 63 E CA 1.231 57.603 56.400 -0.048 0.000 0.804 63 E CB -0.008 29.677 29.700 -0.026 0.000 0.741 63 E HN 0.695 nan 8.360 nan 0.000 0.458 67 E N 1.220 121.273 120.200 -0.246 0.000 2.077 67 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 67 E C 1.974 178.431 176.600 -0.239 0.000 0.989 67 E CA 1.415 57.696 56.400 -0.197 0.000 0.800 67 E CB 0.292 29.915 29.700 -0.129 0.000 0.746 67 E HN 0.316 nan 8.360 nan 0.000 0.452 68 I N 1.130 121.509 120.570 -0.318 0.000 2.202 68 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 68 I C 2.530 178.433 176.117 -0.356 0.000 1.091 68 I CA 1.058 62.131 61.300 -0.378 0.000 1.368 68 I CB -1.554 36.045 38.000 -0.669 0.000 1.058 68 I HN 0.022 nan 8.210 nan 0.000 0.410 69 A N 0.458 122.965 122.820 -0.521 0.000 1.884 69 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 69 A C 2.389 179.597 177.584 -0.627 0.000 1.197 69 A CA 2.378 53.950 52.037 -0.775 0.000 0.637 69 A CB -0.954 17.141 19.000 -1.509 0.000 0.827 69 A HN 0.571 nan 8.150 nan 0.000 0.450 70 Q N -0.603 118.878 119.800 -0.533 0.000 2.050 70 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 70 Q C 1.986 177.940 176.000 -0.077 0.000 0.980 70 Q CA 1.787 57.491 55.803 -0.164 0.000 0.840 70 Q CB -0.193 28.473 28.738 -0.120 0.000 0.898 70 Q HN 0.786 nan 8.270 nan 0.000 0.424 71 E N 0.289 120.434 120.200 -0.091 0.000 2.085 71 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 71 E C 2.059 178.659 176.600 -0.000 0.000 0.994 71 E CA 1.239 57.624 56.400 -0.024 0.000 0.801 71 E CB 0.064 29.769 29.700 0.008 0.000 0.743 71 E HN 0.317 nan 8.360 nan 0.000 0.453 72 K N 0.729 121.121 120.400 -0.014 0.000 2.057 72 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 72 K C 1.265 177.879 176.600 0.022 0.000 1.049 72 K CA 0.635 56.928 56.287 0.012 0.000 0.931 72 K CB -0.132 32.366 32.500 -0.004 0.000 0.714 72 K HN 0.022 nan 8.250 nan 0.000 0.440 76 T N -1.298 113.268 114.554 0.021 0.000 3.174 76 T HA 0.197 4.547 4.350 -0.000 0.000 0.269 76 T C 0.488 175.200 174.700 0.020 0.000 1.017 76 T CA 0.103 62.215 62.100 0.020 0.000 0.899 76 T CB -0.010 68.872 68.868 0.023 0.000 1.077 76 T HN 0.047 nan 8.240 nan 0.000 0.552 77 N N 1.498 120.212 118.700 0.023 0.000 2.708 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 77 N C -0.545 174.986 175.510 0.034 0.000 1.097 77 N CA 0.482 53.548 53.050 0.026 0.000 0.710 77 N CB -1.095 37.404 38.487 0.019 0.000 1.032 77 N HN 0.657 nan 8.380 nan 0.000 0.551 78 R N 0.305 120.827 120.500 0.036 0.000 2.428 78 R HA 0.243 4.583 4.340 -0.000 0.000 0.294 78 R C -0.086 176.245 176.300 0.051 0.000 1.000 78 R CA -0.644 55.480 56.100 0.040 0.000 0.960 78 R CB 0.980 31.298 30.300 0.029 0.000 1.076 78 R HN 0.272 nan 8.270 nan 0.000 0.475 79 H N 3.161 122.217 119.070 -0.023 0.000 2.641 79 H HA 0.309 4.865 4.556 -0.000 0.000 0.295 79 H C -1.445 173.829 175.328 -0.089 0.000 1.070 79 H CA -0.310 55.712 56.048 -0.043 0.000 1.257 79 H CB 0.581 30.323 29.762 -0.033 0.000 1.393 79 H HN 0.186 nan 8.280 nan 0.000 0.464 80 V N 5.971 125.544 119.914 -0.569 0.000 2.610 80 V HA 0.046 4.166 4.120 -0.000 0.000 0.298 80 V C -0.468 175.128 176.094 -0.830 0.000 1.067 80 V CA -1.066 60.857 62.300 -0.628 0.000 0.894 80 V CB 1.887 33.373 31.823 -0.561 0.000 1.015 80 V HN 0.764 nan 8.190 nan 0.000 0.432 81 D N 4.284 124.224 120.400 -0.765 0.000 2.343 81 D HA 0.400 5.040 4.640 -0.000 0.000 0.255 81 D C -0.708 175.029 176.300 -0.940 0.000 1.187 81 D CA 0.467 54.007 54.000 -0.768 0.000 0.875 81 D CB 1.087 41.635 40.800 -0.420 0.000 1.136 81 D HN 0.270 nan 8.370 nan 0.000 0.469 82 F N 1.866 121.385 119.950 -0.717 0.000 2.444 82 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 82 F C -0.160 175.255 175.800 -0.641 0.000 1.121 82 F CA -0.809 56.892 58.000 -0.498 0.000 0.997 82 F CB 1.099 39.911 39.000 -0.314 0.000 1.130 82 F HN 0.214 nan 8.300 nan 0.000 0.454 83 W N 2.336 123.702 121.300 0.110 0.000 2.844 83 W HA 0.691 5.351 4.660 -0.000 0.000 0.340 83 W C -1.325 175.218 176.519 0.041 0.000 1.093 83 W CA -1.298 56.078 57.345 0.053 0.000 1.212 83 W CB 1.640 31.110 29.460 0.018 0.000 1.422 83 W HN 0.034 nan 8.180 nan 0.000 0.515 84 V N 3.358 123.445 119.914 0.288 0.000 2.389 84 V HA 0.276 4.396 4.120 -0.000 0.000 0.264 84 V C -0.111 176.054 176.094 0.118 0.000 1.049 84 V CA -0.202 62.184 62.300 0.144 0.000 0.932 84 V CB 0.078 31.958 31.823 0.096 0.000 1.011 84 V HN 0.566 nan 8.190 nan 0.000 0.475 85 Q N 2.521 122.373 119.800 0.086 0.000 2.472 85 Q HA 0.355 4.695 4.340 -0.000 0.000 0.281 85 Q C -1.154 174.864 176.000 0.029 0.000 0.997 85 Q CA -0.876 54.959 55.803 0.053 0.000 0.828 85 Q CB 2.732 31.506 28.738 0.059 0.000 1.443 85 Q HN 0.685 nan 8.270 nan 0.000 0.390 89 E N 2.100 122.291 120.200 -0.015 0.000 4.230 89 E HA 0.332 4.682 4.350 -0.000 0.000 0.216 89 E C -0.468 176.130 176.600 -0.004 0.000 1.132 89 E CA -0.522 55.871 56.400 -0.012 0.000 1.404 89 E CB 0.348 30.036 29.700 -0.019 0.000 1.183 89 E HN 0.039 nan 8.360 nan 0.000 0.431 90 L N 1.329 122.557 121.223 0.008 0.000 2.483 90 L HA 0.229 4.569 4.340 -0.000 0.000 0.276 90 L C 0.227 177.097 176.870 -0.001 0.000 1.213 90 L CA 0.611 55.459 54.840 0.013 0.000 0.843 90 L CB 0.419 42.498 42.059 0.033 0.000 1.107 90 L HN 0.455 nan 8.230 nan 0.000 0.487 91 E N 3.406 123.596 120.200 -0.017 0.000 2.404 91 E HA 0.431 4.781 4.350 -0.000 0.000 0.298 91 E C -1.707 174.851 176.600 -0.070 0.000 0.908 91 E CA -0.366 56.011 56.400 -0.039 0.000 0.808 91 E CB 1.115 30.784 29.700 -0.051 0.000 1.380 91 E HN 0.436 nan 8.360 nan 0.000 0.392 92 L N 5.268 126.460 121.223 -0.050 0.000 2.346 92 L HA 0.559 4.899 4.340 -0.000 0.000 0.274 92 L C -1.357 175.478 176.870 -0.058 0.000 1.007 92 L CA -1.617 53.185 54.840 -0.064 0.000 0.818 92 L CB 1.649 43.703 42.059 -0.008 0.000 1.284 92 L HN 0.545 nan 8.230 nan 0.000 0.424 93 P HA 0.010 nan 4.420 nan 0.000 0.219 93 P C 0.220 177.507 177.300 -0.022 0.000 1.154 93 P CA 0.458 63.524 63.100 -0.056 0.000 0.826 93 P CB 0.365 32.019 31.700 -0.076 0.000 0.795 94 E N 1.521 121.719 120.200 -0.003 0.000 2.283 94 E HA 0.360 4.710 4.350 -0.000 0.000 0.271 94 E C -2.197 174.414 176.600 0.018 0.000 1.031 94 E CA -1.813 54.596 56.400 0.015 0.000 0.868 94 E CB -0.052 29.669 29.700 0.035 0.000 1.094 94 E HN 0.375 nan 8.360 nan 0.000 0.401 95 P HA 0.266 nan 4.420 nan 0.000 0.275 95 P C -0.620 176.696 177.300 0.027 0.000 1.228 95 P CA -0.298 62.814 63.100 0.019 0.000 0.786 95 P CB 0.710 32.419 31.700 0.016 0.000 0.927 96 V N -1.116 118.814 119.914 0.027 0.000 2.823 96 V HA 0.422 4.542 4.120 -0.000 0.000 0.312 96 V C 0.372 176.481 176.094 0.026 0.000 1.072 96 V CA -0.535 61.782 62.300 0.028 0.000 0.937 96 V CB 2.204 34.043 31.823 0.027 0.000 1.013 96 V HN 0.359 nan 8.190 nan 0.000 0.430 97 D N 2.474 122.886 120.400 0.020 0.000 2.305 97 D HA 0.385 5.025 4.640 -0.000 0.000 0.206 97 D C 0.698 177.002 176.300 0.006 0.000 0.974 97 D CA 1.617 55.628 54.000 0.018 0.000 0.871 97 D CB 1.181 41.996 40.800 0.024 0.000 0.947 97 D HN 0.995 nan 8.370 nan 0.000 0.516 98 A N 0.247 123.057 122.820 -0.017 0.000 2.594 98 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 98 A C -1.396 176.173 177.584 -0.025 0.000 1.071 98 A CA -0.593 51.424 52.037 -0.033 0.000 0.685 98 A CB 1.410 20.341 19.000 -0.115 0.000 1.285 98 A HN 0.000 nan 8.150 nan 0.000 0.405 99 I N 1.746 122.320 120.570 0.006 0.000 2.406 99 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 99 I C 0.093 176.228 176.117 0.030 0.000 0.999 99 I CA -0.409 60.908 61.300 0.028 0.000 1.124 99 I CB 2.490 40.534 38.000 0.074 0.000 1.289 99 I HN 0.764 nan 8.210 nan 0.000 0.441 100 T N 4.560 119.136 114.554 0.036 0.000 2.829 100 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 100 T C -0.469 174.311 174.700 0.133 0.000 0.999 100 T CA -0.625 61.526 62.100 0.086 0.000 0.983 100 T CB 1.542 70.444 68.868 0.057 0.000 0.968 100 T HN 0.371 nan 8.240 nan 0.000 0.446 101 I N 3.746 124.444 120.570 0.213 0.000 2.563 101 I HA 0.318 4.488 4.170 -0.000 0.000 0.276 101 I C -0.599 175.661 176.117 0.238 0.000 1.074 101 I CA -0.691 60.722 61.300 0.189 0.000 1.124 101 I CB 0.868 38.964 38.000 0.160 0.000 1.225 101 I HN 0.454 nan 8.210 nan 0.000 0.482 102 L N 3.564 124.893 121.223 0.177 0.000 2.358 102 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 102 L C 0.457 177.340 176.870 0.021 0.000 1.032 102 L CA -0.844 54.097 54.840 0.168 0.000 0.805 102 L CB 1.768 43.909 42.059 0.138 0.000 1.253 102 L HN 0.661 nan 8.230 nan 0.000 0.452 103 C N 2.118 121.392 119.300 -0.044 0.000 4.209 103 C HA -0.152 4.308 4.460 -0.000 0.000 0.305 103 C C 1.010 176.000 174.990 0.000 0.000 1.339 103 C CA 0.537 59.497 59.018 -0.096 0.000 2.062 103 C CB -2.740 24.810 27.740 -0.316 0.000 1.307 103 C HN 1.186 nan 8.230 nan 0.000 0.706 104 D N -2.209 118.172 120.400 -0.033 0.000 2.983 104 D HA -0.258 4.382 4.640 -0.000 0.000 0.225 104 D C 0.755 177.004 176.300 -0.085 0.000 1.174 104 D CA 1.127 55.014 54.000 -0.188 0.000 0.831 104 D CB -1.493 38.950 40.800 -0.594 0.000 1.104 104 D HN 0.682 nan 8.370 nan 0.000 0.421 105 S N -0.352 115.389 115.700 0.069 0.000 2.399 105 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 105 S C 1.796 176.501 174.600 0.175 0.000 1.022 105 S CA 0.976 59.309 58.200 0.222 0.000 0.983 105 S CB -0.115 63.167 63.200 0.137 0.000 0.803 105 S HN 0.393 nan 8.310 nan 0.000 0.480 106 L N 2.277 123.528 121.223 0.047 0.000 2.191 106 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 106 L C 1.303 178.185 176.870 0.021 0.000 1.103 106 L CA 1.534 56.367 54.840 -0.012 0.000 0.769 106 L CB -0.725 41.240 42.059 -0.156 0.000 0.908 106 L HN 0.236 nan 8.230 nan 0.000 0.438 107 N N -2.192 116.490 118.700 -0.029 0.000 2.520 107 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 107 N C 0.954 176.419 175.510 -0.074 0.000 1.068 107 N CA 0.691 53.721 53.050 -0.033 0.000 0.911 107 N CB -0.143 38.294 38.487 -0.083 0.000 0.961 107 N HN 0.387 nan 8.380 nan 0.000 0.446 108 Y N 0.856 121.202 120.300 0.077 0.000 2.509 108 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 108 Y C 0.657 176.595 175.900 0.063 0.000 1.133 108 Y CA 0.053 58.203 58.100 0.082 0.000 1.283 108 Y CB -0.149 38.343 38.460 0.053 0.000 1.001 108 Y HN 0.018 nan 8.280 nan 0.000 0.555 109 L N 0.799 122.112 121.223 0.150 0.000 2.483 109 L HA -0.074 4.266 4.340 -0.000 0.000 0.276 109 L C 1.181 178.099 176.870 0.080 0.000 1.213 109 L CA 0.479 55.364 54.840 0.074 0.000 0.843 109 L CB 0.603 42.660 42.059 -0.003 0.000 1.107 109 L HN 0.236 nan 8.230 nan 0.000 0.487 110 Q N 0.422 120.248 119.800 0.042 0.000 2.392 110 Q HA 0.078 4.417 4.340 -0.000 0.000 0.219 110 Q C 0.231 176.253 176.000 0.037 0.000 0.895 110 Q CA 0.500 56.324 55.803 0.036 0.000 0.929 110 Q CB 0.892 29.631 28.738 0.000 0.000 1.077 110 Q HN 0.875 nan 8.270 nan 0.000 0.532 111 T N -3.284 111.273 114.554 0.005 0.000 2.907 111 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 111 T C 0.558 175.206 174.700 -0.087 0.000 1.066 111 T CA -0.800 61.298 62.100 -0.004 0.000 1.012 111 T CB 1.863 70.700 68.868 -0.052 0.000 1.184 111 T HN -0.063 nan 8.240 nan 0.000 0.522 112 E N 0.375 120.506 120.200 -0.115 0.000 2.077 112 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 112 E C 2.404 178.632 176.600 -0.621 0.000 0.989 112 E CA 1.131 57.263 56.400 -0.446 0.000 0.800 112 E CB -0.371 29.234 29.700 -0.159 0.000 0.746 112 E HN 0.753 nan 8.360 nan 0.000 0.452 113 A N 2.021 124.634 122.820 -0.345 0.000 1.908 113 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 113 A C 1.722 179.105 177.584 -0.334 0.000 1.181 113 A CA 1.887 53.739 52.037 -0.309 0.000 0.627 113 A CB -0.450 18.445 19.000 -0.174 0.000 0.818 113 A HN 0.105 nan 8.150 nan 0.000 0.445 114 D N -0.193 120.037 120.400 -0.285 0.000 2.123 114 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 114 D C 2.065 178.137 176.300 -0.380 0.000 0.992 114 D CA 1.578 55.426 54.000 -0.254 0.000 0.833 114 D CB -0.510 40.190 40.800 -0.167 0.000 0.954 114 D HN 0.261 nan 8.370 nan 0.000 0.455 115 V N 1.105 120.674 119.914 -0.574 0.000 2.358 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 115 V C 2.307 177.797 176.094 -1.008 0.000 1.047 115 V CA 1.500 63.278 62.300 -0.870 0.000 1.035 115 V CB -0.377 30.803 31.823 -1.072 0.000 0.658 115 V HN 0.178 nan 8.190 nan 0.000 0.452 116 K N -0.163 119.724 120.400 -0.855 0.000 2.097 116 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 116 K C 2.294 178.734 176.600 -0.266 0.000 1.050 116 K CA 1.485 57.457 56.287 -0.525 0.000 0.938 116 K CB -0.216 32.002 32.500 -0.471 0.000 0.718 116 K HN 0.532 nan 8.250 nan 0.000 0.442 117 Q N 0.065 119.706 119.800 -0.266 0.000 2.084 117 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 117 Q C 2.103 178.041 176.000 -0.103 0.000 0.978 117 Q CA 1.854 57.570 55.803 -0.144 0.000 0.844 117 Q CB -0.162 28.493 28.738 -0.140 0.000 0.898 117 Q HN 0.279 nan 8.270 nan 0.000 0.426 118 T N 0.772 115.214 114.554 -0.188 0.000 2.708 118 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 118 T C 1.366 176.124 174.700 0.098 0.000 1.037 118 T CA 1.175 63.212 62.100 -0.105 0.000 1.146 118 T CB -0.258 68.483 68.868 -0.212 0.000 0.865 118 T HN 0.140 nan 8.240 nan 0.000 0.435 119 F N 1.940 121.861 119.950 -0.048 0.000 2.134 119 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 119 F C 2.292 178.203 175.800 0.184 0.000 1.097 119 F CA 0.208 58.245 58.000 0.061 0.000 1.264 119 F CB -1.205 37.837 39.000 0.070 0.000 1.001 119 F HN 0.117 nan 8.300 nan 0.000 0.479 120 D N -0.179 120.387 120.400 0.276 0.000 2.123 120 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 120 D C 2.405 178.785 176.300 0.133 0.000 0.992 120 D CA 1.507 55.607 54.000 0.168 0.000 0.833 120 D CB -0.389 40.456 40.800 0.075 0.000 0.954 120 D HN 0.105 nan 8.370 nan 0.000 0.455 121 S N 0.250 116.017 115.700 0.111 0.000 2.368 121 S HA -0.116 4.353 4.470 -0.000 0.000 0.225 121 S C 2.087 176.760 174.600 0.122 0.000 1.030 121 S CA 1.028 59.278 58.200 0.083 0.000 0.999 121 S CB -0.216 63.015 63.200 0.051 0.000 0.844 121 S HN 0.372 nan 8.310 nan 0.000 0.459 122 A N 1.729 124.667 122.820 0.196 0.000 1.877 122 A HA 0.089 4.408 4.320 -0.000 0.000 0.216 122 A C 2.373 180.128 177.584 0.286 0.000 1.186 122 A CA 1.726 53.912 52.037 0.247 0.000 0.620 122 A CB -1.131 18.042 19.000 0.288 0.000 0.822 122 A HN 0.519 nan 8.150 nan 0.000 0.443 123 A N -0.411 122.591 122.820 0.304 0.000 1.933 123 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 123 A C 2.234 179.821 177.584 0.005 0.000 1.175 123 A CA 1.450 53.515 52.037 0.047 0.000 0.628 123 A CB -0.441 18.492 19.000 -0.112 0.000 0.814 123 A HN 0.545 nan 8.150 nan 0.000 0.444 124 R N -0.981 119.543 120.500 0.041 0.000 2.115 124 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 124 R C 1.960 178.272 176.300 0.020 0.000 1.111 124 R CA 1.049 57.158 56.100 0.016 0.000 0.976 124 R CB -0.333 29.978 30.300 0.018 0.000 0.870 124 R HN 0.521 nan 8.270 nan 0.000 0.445 125 L N 0.906 122.156 121.223 0.044 0.000 2.341 125 L HA 0.103 4.443 4.340 -0.000 0.000 0.214 125 L C 0.287 177.181 176.870 0.040 0.000 1.115 125 L CA 0.442 55.306 54.840 0.040 0.000 0.820 125 L CB 0.274 42.366 42.059 0.055 0.000 0.944 125 L HN 0.068 nan 8.230 nan 0.000 0.452 126 L N -0.658 120.595 121.223 0.049 0.000 2.360 126 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 126 L C 0.575 177.448 176.870 0.004 0.000 1.057 126 L CA -0.532 54.333 54.840 0.042 0.000 0.803 126 L CB 1.638 43.749 42.059 0.085 0.000 1.207 126 L HN 0.045 nan 8.230 nan 0.000 0.445 127 T N -3.135 111.421 114.554 0.003 0.000 2.893 127 T HA 0.235 4.585 4.350 -0.000 0.000 0.279 127 T C -0.271 174.418 174.700 -0.018 0.000 0.991 127 T CA -0.884 61.208 62.100 -0.013 0.000 0.950 127 T CB 1.135 69.999 68.868 -0.005 0.000 1.223 127 T HN 0.493 nan 8.240 nan 0.000 0.585 128 D N -0.357 120.029 120.400 -0.023 0.000 2.581 128 D HA 0.316 4.956 4.640 -0.000 0.000 0.238 128 D C 1.564 177.861 176.300 -0.004 0.000 1.145 128 D CA 1.979 55.966 54.000 -0.022 0.000 0.866 128 D CB -0.454 40.335 40.800 -0.019 0.000 1.151 128 D HN 1.118 nan 8.370 nan 0.000 0.500 129 G N 2.273 111.074 108.800 0.002 0.000 2.217 129 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.246 129 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.246 129 G C 0.730 175.649 174.900 0.033 0.000 0.990 129 G CA 0.229 45.339 45.100 0.018 0.000 0.627 129 G HN 0.931 nan 8.290 nan 0.000 0.522 130 G N 0.336 109.158 108.800 0.037 0.000 2.554 130 G HA2 0.457 4.417 3.960 -0.000 0.000 0.238 130 G HA3 0.457 4.417 3.960 -0.000 0.000 0.238 130 G C 0.050 175.011 174.900 0.101 0.000 1.259 130 G CA 0.155 45.290 45.100 0.058 0.000 0.843 130 G HN 0.450 nan 8.290 nan 0.000 0.582 131 K N 0.058 120.504 120.400 0.076 0.000 2.208 131 K HA 0.485 4.804 4.320 -0.000 0.000 0.247 131 K C -1.278 175.365 176.600 0.071 0.000 0.953 131 K CA -0.901 55.431 56.287 0.075 0.000 0.837 131 K CB 2.448 34.945 32.500 -0.006 0.000 1.131 131 K HN 0.268 nan 8.250 nan 0.000 0.431 132 L N 3.126 124.370 121.223 0.035 0.000 2.349 132 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 132 L C -1.837 175.022 176.870 -0.017 0.000 0.996 132 L CA -0.634 54.186 54.840 -0.034 0.000 0.825 132 L CB 1.081 42.954 42.059 -0.311 0.000 1.243 132 L HN 0.415 nan 8.230 nan 0.000 0.412 133 L N 6.805 128.058 121.223 0.049 0.000 2.362 133 L HA 0.759 5.098 4.340 -0.000 0.000 0.275 133 L C -0.805 176.276 176.870 0.352 0.000 0.998 133 L CA -0.177 54.714 54.840 0.086 0.000 0.820 133 L CB 1.702 43.651 42.059 -0.182 0.000 1.270 133 L HN 0.618 nan 8.230 nan 0.000 0.415 134 F N -0.195 119.987 119.950 0.386 0.000 2.678 134 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 134 F C -1.567 174.374 175.800 0.235 0.000 1.118 134 F CA -1.119 57.050 58.000 0.282 0.000 0.959 134 F CB 1.634 40.684 39.000 0.084 0.000 1.305 134 F HN 0.513 nan 8.300 nan 0.000 0.443 135 D N 1.552 122.062 120.400 0.183 0.000 2.619 135 D HA 0.606 5.246 4.640 -0.000 0.000 0.241 135 D C -1.100 175.136 176.300 -0.107 0.000 1.087 135 D CA -0.673 53.145 54.000 -0.303 0.000 0.851 135 D CB 2.614 42.810 40.800 -1.007 0.000 1.474 135 D HN 0.860 nan 8.370 nan 0.000 0.478 136 V N -2.134 117.694 119.914 -0.143 0.000 3.130 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 136 V C -0.407 175.656 176.094 -0.052 0.000 1.158 136 V CA -1.018 61.223 62.300 -0.098 0.000 1.029 136 V CB 1.712 33.528 31.823 -0.011 0.000 1.057 136 V HN 0.626 nan 8.190 nan 0.000 0.436 137 H N 1.660 120.804 119.070 0.123 0.000 2.790 137 H HA 0.426 4.982 4.556 -0.000 0.000 0.358 137 H C 0.743 176.171 175.328 0.166 0.000 1.103 137 H CA 0.597 56.731 56.048 0.143 0.000 1.426 137 H CB 1.219 31.116 29.762 0.225 0.000 1.424 137 H HN 1.018 nan 8.280 nan 0.000 0.599 138 S N 2.420 118.283 115.700 0.271 0.000 2.632 138 S HA 0.163 4.633 4.470 -0.000 0.000 0.271 138 S C -1.753 172.981 174.600 0.223 0.000 1.260 138 S CA -1.315 57.023 58.200 0.230 0.000 1.010 138 S CB 1.692 65.004 63.200 0.185 0.000 0.965 138 S HN 0.274 nan 8.310 nan 0.000 0.534 139 P HA -0.138 nan 4.420 nan 0.000 0.216 139 P C 1.115 178.500 177.300 0.141 0.000 1.150 139 P CA 1.105 64.298 63.100 0.156 0.000 0.843 139 P CB -0.175 31.610 31.700 0.142 0.000 0.787 140 Y N 1.050 121.375 120.300 0.041 0.000 2.165 140 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 140 Y C 1.410 177.297 175.900 -0.022 0.000 1.155 140 Y CA 1.315 59.421 58.100 0.010 0.000 1.164 140 Y CB -0.571 37.892 38.460 0.005 0.000 0.978 140 Y HN -0.206 nan 8.280 nan 0.000 0.513 144 T N -1.368 113.003 114.554 -0.305 0.000 3.478 144 T HA 0.216 4.565 4.350 -0.000 0.000 0.223 144 T C 1.769 176.350 174.700 -0.198 0.000 0.958 144 T CA -0.210 61.704 62.100 -0.311 0.000 1.324 144 T CB -0.396 68.153 68.868 -0.533 0.000 1.262 144 T HN -0.026 nan 8.240 nan 0.000 0.379 145 L N -0.148 120.912 121.223 -0.272 0.000 2.275 145 L HA 0.194 4.534 4.340 -0.000 0.000 0.215 145 L C 1.379 178.220 176.870 -0.047 0.000 1.119 145 L CA 1.045 55.753 54.840 -0.221 0.000 0.790 145 L CB -0.393 41.402 42.059 -0.440 0.000 0.919 145 L HN 0.233 nan 8.230 nan 0.000 0.443 146 F N -1.428 118.519 119.950 -0.004 0.000 2.668 146 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 146 F C 0.930 176.728 175.800 -0.003 0.000 1.106 146 F CA -0.861 57.162 58.000 0.037 0.000 1.289 146 F CB -0.526 38.497 39.000 0.038 0.000 1.006 146 F HN -0.046 nan 8.300 nan 0.000 0.535 147 N N 1.214 119.980 118.700 0.109 0.000 3.229 147 N HA 0.291 5.031 4.740 -0.000 0.000 0.275 147 N C 0.845 176.360 175.510 0.009 0.000 1.225 147 N CA 0.450 53.522 53.050 0.037 0.000 1.119 147 N CB -0.171 38.304 38.487 -0.020 0.000 1.392 147 N HN 0.379 nan 8.380 nan 0.000 0.520 148 G N 1.748 110.563 108.800 0.024 0.000 2.256 148 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.272 148 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.272 148 G C -0.274 174.595 174.900 -0.051 0.000 1.076 148 G CA -0.071 45.021 45.100 -0.014 0.000 0.882 148 G HN 0.374 nan 8.290 nan 0.000 0.497 149 K N 0.022 120.381 120.400 -0.069 0.000 2.156 149 K HA 0.746 5.066 4.320 -0.000 0.000 0.250 149 K C 0.063 176.449 176.600 -0.355 0.000 0.955 149 K CA -0.415 55.712 56.287 -0.266 0.000 0.855 149 K CB 1.664 33.930 32.500 -0.390 0.000 1.101 149 K HN 0.127 nan 8.250 nan 0.000 0.434 150 T N 2.079 116.342 114.554 -0.485 0.000 2.807 150 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 150 T C -1.017 173.287 174.700 -0.661 0.000 0.993 150 T CA -0.523 61.387 62.100 -0.316 0.000 0.970 150 T CB 0.311 69.206 68.868 0.044 0.000 0.950 150 T HN 0.225 nan 8.240 nan 0.000 0.441 151 Y N 0.967 121.209 120.300 -0.097 0.000 2.446 151 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 151 Y C 0.107 175.987 175.900 -0.033 0.000 0.984 151 Y CA -1.127 56.926 58.100 -0.078 0.000 1.058 151 Y CB 2.019 40.379 38.460 -0.167 0.000 1.220 151 Y HN 0.871 nan 8.280 nan 0.000 0.455 152 A N 1.352 124.152 122.820 -0.032 0.000 2.594 152 A HA 0.813 5.133 4.320 -0.000 0.000 0.296 152 A C -0.964 176.293 177.584 -0.545 0.000 1.061 152 A CA -0.522 51.261 52.037 -0.423 0.000 0.689 152 A CB 2.086 20.901 19.000 -0.308 0.000 1.280 152 A HN 0.645 nan 8.150 nan 0.000 0.406 153 T N 0.372 114.378 114.554 -0.913 0.000 2.749 153 T HA 0.572 4.922 4.350 -0.000 0.000 0.310 153 T C -1.979 172.407 174.700 -0.523 0.000 1.496 153 T CA -0.541 61.207 62.100 -0.587 0.000 1.006 153 T CB 1.091 69.814 68.868 -0.243 0.000 1.457 153 T HN 0.709 nan 8.240 nan 0.000 0.497 154 H N 0.553 119.576 119.070 -0.078 0.000 2.466 154 H HA 0.788 5.344 4.556 -0.000 0.000 0.338 154 H C 0.134 175.499 175.328 0.061 0.000 1.091 154 H CA -0.427 55.622 56.048 0.002 0.000 1.207 154 H CB 1.658 31.418 29.762 -0.005 0.000 1.466 154 H HN 0.794 nan 8.280 nan 0.000 0.493 155 A N 1.920 124.877 122.820 0.230 0.000 2.414 155 A HA 0.327 4.647 4.320 -0.000 0.000 0.278 155 A C 1.270 178.948 177.584 0.156 0.000 1.228 155 A CA -0.505 51.639 52.037 0.178 0.000 0.857 155 A CB 0.871 19.980 19.000 0.182 0.000 1.389 155 A HN 0.573 nan 8.150 nan 0.000 0.452 156 E N -0.646 119.622 120.200 0.112 0.000 2.077 156 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 156 E C 1.822 178.481 176.600 0.098 0.000 0.989 156 E CA 2.184 58.636 56.400 0.086 0.000 0.800 156 E CB -0.287 29.441 29.700 0.047 0.000 0.746 156 E HN 0.652 nan 8.360 nan 0.000 0.452 157 Q N -0.772 119.086 119.800 0.097 0.000 2.352 157 Q HA 0.187 4.527 4.340 -0.000 0.000 0.212 157 Q C 0.614 176.713 176.000 0.166 0.000 0.888 157 Q CA 0.500 56.353 55.803 0.084 0.000 0.934 157 Q CB 1.009 29.762 28.738 0.025 0.000 1.093 157 Q HN 0.361 nan 8.270 nan 0.000 0.523 158 S N -1.071 114.770 115.700 0.236 0.000 2.615 158 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 158 S C -0.868 173.952 174.600 0.366 0.000 1.161 158 S CA -0.816 57.589 58.200 0.342 0.000 0.817 158 S CB 2.202 65.567 63.200 0.275 0.000 1.131 158 S HN -0.052 nan 8.310 nan 0.000 0.467 159 S N 0.674 116.620 115.700 0.410 0.000 2.570 159 S HA 0.871 5.341 4.470 -0.000 0.000 0.286 159 S C -1.638 173.135 174.600 0.289 0.000 1.099 159 S CA -0.752 57.625 58.200 0.295 0.000 0.913 159 S CB 1.199 64.597 63.200 0.330 0.000 1.085 159 S HN 1.006 nan 8.310 nan 0.000 0.480 160 Y N -0.736 119.581 120.300 0.028 0.000 2.588 160 Y HA 0.848 5.398 4.550 -0.000 0.000 0.343 160 Y C -1.591 174.221 175.900 -0.147 0.000 1.065 160 Y CA -1.351 56.633 58.100 -0.193 0.000 1.038 160 Y CB 0.830 38.993 38.460 -0.495 0.000 1.297 160 Y HN 0.519 nan 8.280 nan 0.000 0.467 161 I N 2.911 123.453 120.570 -0.046 0.000 2.447 161 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 161 I C -1.699 174.357 176.117 -0.101 0.000 1.023 161 I CA -0.498 60.717 61.300 -0.142 0.000 1.083 161 I CB 1.589 39.449 38.000 -0.233 0.000 1.245 161 I HN 0.742 nan 8.210 nan 0.000 0.434 162 W N 9.010 130.183 121.300 -0.212 0.000 2.554 162 W HA 0.558 5.218 4.660 -0.000 0.000 0.324 162 W C -2.150 174.294 176.519 -0.125 0.000 1.018 162 W CA -1.661 55.618 57.345 -0.110 0.000 1.243 162 W CB 0.981 30.550 29.460 0.182 0.000 1.345 162 W HN 0.119 nan 8.180 nan 0.000 0.441 163 F N 4.804 125.057 119.950 0.506 0.000 2.420 163 F HA 0.705 5.232 4.527 -0.000 0.000 0.342 163 F C 0.505 176.524 175.800 0.366 0.000 1.113 163 F CA -1.308 56.839 58.000 0.245 0.000 1.059 163 F CB 1.396 40.483 39.000 0.145 0.000 1.128 163 F HN 0.449 nan 8.300 nan 0.000 0.475 164 A N 3.675 126.720 122.820 0.376 0.000 2.310 164 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 164 A C -0.954 176.748 177.584 0.197 0.000 1.231 164 A CA -0.558 51.697 52.037 0.363 0.000 0.799 164 A CB 0.506 19.777 19.000 0.451 0.000 1.162 164 A HN 0.718 nan 8.150 nan 0.000 0.486 165 D N 2.869 123.336 120.400 0.111 0.000 2.601 165 D HA 0.446 5.086 4.640 -0.000 0.000 0.230 165 D C -2.901 173.410 176.300 0.019 0.000 1.106 165 D CA -1.172 52.863 54.000 0.057 0.000 0.873 165 D CB 2.398 43.221 40.800 0.038 0.000 1.515 165 D HN 0.188 nan 8.370 nan 0.000 0.468 166 P HA 0.128 nan 4.420 nan 0.000 0.266 166 P C 0.083 177.387 177.300 0.006 0.000 1.195 166 P CA -0.047 63.061 63.100 0.013 0.000 0.768 166 P CB 0.675 32.383 31.700 0.014 0.000 0.838 167 G N 1.711 110.514 108.800 0.005 0.000 2.531 167 G HA2 0.111 4.071 3.960 -0.000 0.000 0.281 167 G HA3 0.111 4.071 3.960 -0.000 0.000 0.281 167 G C 0.612 175.523 174.900 0.017 0.000 1.382 167 G CA -0.278 44.836 45.100 0.024 0.000 1.045 167 G HN 0.346 nan 8.290 nan 0.000 0.533 168 E N -0.021 120.190 120.200 0.018 0.000 2.076 168 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 168 E C 0.763 177.366 176.600 0.004 0.000 0.979 168 E CA 0.521 56.926 56.400 0.009 0.000 0.807 168 E CB -0.017 29.687 29.700 0.005 0.000 0.761 168 E HN 0.386 nan 8.360 nan 0.000 0.454 169 E N 1.926 122.127 120.200 0.001 0.000 2.374 169 E HA 0.163 4.513 4.350 -0.000 0.000 0.260 169 E C -2.134 174.458 176.600 -0.013 0.000 1.101 169 E CA -2.039 54.359 56.400 -0.003 0.000 0.907 169 E CB 0.083 29.778 29.700 -0.008 0.000 1.014 169 E HN 0.009 nan 8.360 nan 0.000 0.427 170 P HA 0.008 nan 4.420 nan 0.000 0.268 170 P C 0.239 177.507 177.300 -0.055 0.000 1.205 170 P CA 0.138 63.227 63.100 -0.018 0.000 0.771 170 P CB 0.437 32.135 31.700 -0.003 0.000 0.858 171 L N -0.848 120.356 121.223 -0.031 0.000 3.717 171 L HA -0.232 4.108 4.340 -0.000 0.000 0.414 171 L C 0.435 177.281 176.870 -0.040 0.000 1.228 171 L CA 0.615 55.438 54.840 -0.029 0.000 0.918 171 L CB -2.499 39.523 42.059 -0.060 0.000 1.865 171 L HN 0.602 nan 8.230 nan 0.000 0.922 172 S N -1.378 114.308 115.700 -0.023 0.000 2.607 172 S HA 0.883 5.352 4.470 -0.000 0.000 0.303 172 S C -0.500 174.086 174.600 -0.023 0.000 1.086 172 S CA -0.358 57.829 58.200 -0.021 0.000 0.995 172 S CB 3.333 66.522 63.200 -0.017 0.000 1.084 172 S HN 0.251 nan 8.310 nan 0.000 0.507 173 V N 1.480 121.341 119.914 -0.088 0.000 2.888 173 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 173 V C -1.553 174.351 176.094 -0.316 0.000 1.114 173 V CA -0.636 61.528 62.300 -0.226 0.000 0.940 173 V CB 2.088 33.642 31.823 -0.448 0.000 1.021 173 V HN 0.949 nan 8.190 nan 0.000 0.426 174 V N 6.559 126.314 119.914 -0.266 0.000 2.357 174 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 174 V C -0.604 175.353 176.094 -0.229 0.000 1.018 174 V CA -0.608 61.541 62.300 -0.252 0.000 0.841 174 V CB 1.251 33.032 31.823 -0.070 0.000 0.991 174 V HN 0.893 nan 8.190 nan 0.000 0.437 175 H N 4.031 123.096 119.070 -0.007 0.000 2.640 175 H HA 0.397 4.953 4.556 -0.000 0.000 0.297 175 H C -0.267 175.113 175.328 0.087 0.000 1.073 175 H CA -0.476 55.656 56.048 0.140 0.000 1.305 175 H CB 1.234 31.013 29.762 0.027 0.000 1.404 175 H HN 0.572 nan 8.280 nan 0.000 0.459 176 E N 4.007 124.391 120.200 0.307 0.000 2.046 176 E HA 0.191 4.541 4.350 -0.000 0.000 0.279 176 E C -0.069 176.613 176.600 0.136 0.000 0.989 176 E CA -0.621 55.903 56.400 0.207 0.000 0.798 176 E CB 1.730 31.608 29.700 0.296 0.000 1.086 176 E HN 0.367 nan 8.360 nan 0.000 0.399 177 L N 2.227 123.463 121.223 0.022 0.000 2.325 177 L HA 0.459 4.798 4.340 -0.000 0.000 0.278 177 L C 0.206 176.968 176.870 -0.180 0.000 1.023 177 L CA -0.230 54.518 54.840 -0.153 0.000 0.811 177 L CB 1.826 43.780 42.059 -0.175 0.000 1.249 177 L HN 0.328 nan 8.230 nan 0.000 0.431 178 T N 3.534 117.879 114.554 -0.348 0.000 2.881 178 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 178 T C -0.676 173.705 174.700 -0.531 0.000 0.990 178 T CA -0.248 61.652 62.100 -0.334 0.000 0.976 178 T CB 0.813 69.514 68.868 -0.278 0.000 0.970 178 T HN 0.100 nan 8.240 nan 0.000 0.438 179 F N 2.323 122.159 119.950 -0.191 0.000 2.443 179 F HA 0.651 5.178 4.527 -0.000 0.000 0.335 179 F C -0.352 175.275 175.800 -0.290 0.000 1.104 179 F CA -1.180 56.762 58.000 -0.097 0.000 1.013 179 F CB 1.181 40.198 39.000 0.028 0.000 1.136 179 F HN 0.452 nan 8.300 nan 0.000 0.470 180 F N 4.017 124.163 119.950 0.327 0.000 2.347 180 F HA 0.513 5.040 4.527 -0.000 0.000 0.366 180 F C -0.516 175.568 175.800 0.474 0.000 1.107 180 F CA -0.806 57.394 58.000 0.332 0.000 1.058 180 F CB 0.852 39.950 39.000 0.163 0.000 1.236 180 F HN 0.118 nan 8.300 nan 0.000 0.456 181 I N 2.205 123.089 120.570 0.523 0.000 2.336 181 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 181 I C 0.204 176.377 176.117 0.094 0.000 0.991 181 I CA -0.662 60.826 61.300 0.315 0.000 1.227 181 I CB 1.306 39.417 38.000 0.184 0.000 1.366 181 I HN 0.503 nan 8.210 nan 0.000 0.466 182 E N 3.983 124.066 120.200 -0.194 0.000 2.344 182 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 182 E C 0.109 176.521 176.600 -0.313 0.000 1.021 182 E CA -0.279 55.682 56.400 -0.732 0.000 0.887 182 E CB 0.815 30.174 29.700 -0.568 0.000 0.997 182 E HN 0.824 nan 8.360 nan 0.000 0.429 183 G N 1.857 110.484 108.800 -0.289 0.000 2.531 183 G HA2 0.322 4.282 3.960 -0.000 0.000 0.313 183 G HA3 0.322 4.282 3.960 -0.000 0.000 0.313 183 G C 0.760 175.591 174.900 -0.116 0.000 1.238 183 G CA 0.275 45.295 45.100 -0.133 0.000 0.994 183 G HN 0.693 nan 8.290 nan 0.000 0.493 184 E N -0.238 119.922 120.200 -0.067 0.000 2.171 184 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 184 E C 1.725 178.296 176.600 -0.049 0.000 0.997 184 E CA 1.972 58.342 56.400 -0.051 0.000 0.810 184 E CB -0.607 29.074 29.700 -0.032 0.000 0.738 184 E HN 0.666 nan 8.360 nan 0.000 0.467 185 D N -2.346 118.025 120.400 -0.048 0.000 2.340 185 D HA 0.272 4.912 4.640 -0.000 0.000 0.220 185 D C 1.447 177.723 176.300 -0.041 0.000 1.039 185 D CA 0.837 54.817 54.000 -0.034 0.000 0.866 185 D CB -0.014 40.776 40.800 -0.018 0.000 0.913 185 D HN 0.825 nan 8.370 nan 0.000 0.523 186 G N 0.199 108.949 108.800 -0.084 0.000 2.176 186 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 186 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 186 G C 0.395 175.242 174.900 -0.088 0.000 0.979 186 G CA 0.052 45.099 45.100 -0.089 0.000 0.641 186 G HN 0.474 nan 8.290 nan 0.000 0.530 187 R N -0.976 119.480 120.500 -0.074 0.000 2.553 187 R HA 0.655 4.995 4.340 -0.000 0.000 0.263 187 R C -0.658 175.587 176.300 -0.092 0.000 1.066 187 R CA -0.620 55.500 56.100 0.033 0.000 1.135 187 R CB 0.640 30.979 30.300 0.065 0.000 1.148 187 R HN 0.174 nan 8.270 nan 0.000 0.558 188 Y N -0.249 120.104 120.300 0.088 0.000 2.409 188 Y HA 0.240 4.790 4.550 -0.000 0.000 0.339 188 Y C -0.055 175.954 175.900 0.181 0.000 1.033 188 Y CA -0.549 57.642 58.100 0.152 0.000 1.094 188 Y CB 1.629 40.209 38.460 0.200 0.000 1.210 188 Y HN 0.336 nan 8.280 nan 0.000 0.456 189 D N 2.672 123.250 120.400 0.297 0.000 2.278 189 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 189 D C -0.633 175.817 176.300 0.251 0.000 1.052 189 D CA -0.667 53.467 54.000 0.223 0.000 0.834 189 D CB 2.100 42.977 40.800 0.129 0.000 1.194 189 D HN 0.455 nan 8.370 nan 0.000 0.481 190 R N 1.684 122.288 120.500 0.174 0.000 2.368 190 R HA 0.511 4.851 4.340 -0.000 0.000 0.302 190 R C -1.394 174.902 176.300 -0.007 0.000 1.002 190 R CA -0.504 55.595 56.100 -0.003 0.000 0.929 190 R CB 0.992 31.279 30.300 -0.021 0.000 1.073 190 R HN 0.165 nan 8.270 nan 0.000 0.464 191 V N 4.308 124.218 119.914 -0.007 0.000 2.577 191 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 191 V C -1.024 175.108 176.094 0.062 0.000 1.042 191 V CA -0.924 61.392 62.300 0.026 0.000 0.872 191 V CB 1.968 33.818 31.823 0.044 0.000 0.998 191 V HN 0.820 nan 8.190 nan 0.000 0.423 192 D N 3.753 124.154 120.400 0.003 0.000 2.217 192 D HA 0.614 5.253 4.640 -0.000 0.000 0.243 192 D C -0.379 175.935 176.300 0.024 0.000 1.054 192 D CA -0.246 53.761 54.000 0.012 0.000 0.838 192 D CB 2.469 43.264 40.800 -0.010 0.000 1.162 192 D HN 0.593 nan 8.370 nan 0.000 0.472 193 E N 0.283 120.519 120.200 0.060 0.000 2.367 193 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 193 E C -0.986 175.557 176.600 -0.095 0.000 0.903 193 E CA -0.814 55.577 56.400 -0.014 0.000 0.764 193 E CB 2.330 32.109 29.700 0.132 0.000 1.252 193 E HN 0.158 nan 8.360 nan 0.000 0.446 194 T N 1.810 116.212 114.554 -0.254 0.000 2.812 194 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 194 T C -0.886 173.527 174.700 -0.477 0.000 0.990 194 T CA -0.786 61.165 62.100 -0.248 0.000 0.960 194 T CB 0.641 69.425 68.868 -0.140 0.000 0.948 194 T HN 0.297 nan 8.240 nan 0.000 0.438 195 H N 2.035 121.033 119.070 -0.120 0.000 2.572 195 H HA 0.408 4.964 4.556 -0.000 0.000 0.359 195 H C -0.450 174.745 175.328 -0.223 0.000 1.134 195 H CA -0.597 55.446 56.048 -0.007 0.000 1.187 195 H CB 1.576 31.458 29.762 0.200 0.000 1.597 195 H HN 0.587 nan 8.280 nan 0.000 0.524 196 H N 1.897 121.139 119.070 0.288 0.000 2.529 196 H HA 0.326 4.882 4.556 -0.000 0.000 0.348 196 H C -0.320 175.072 175.328 0.108 0.000 1.079 196 H CA -0.462 55.655 56.048 0.116 0.000 1.198 196 H CB 2.323 32.132 29.762 0.078 0.000 1.521 196 H HN 0.531 nan 8.280 nan 0.000 0.514 197 Q N 1.725 121.552 119.800 0.044 0.000 2.397 197 Q HA 0.522 4.862 4.340 -0.000 0.000 0.275 197 Q C -0.702 175.307 176.000 0.016 0.000 1.090 197 Q CA -0.845 54.949 55.803 -0.015 0.000 0.809 197 Q CB 3.651 32.352 28.738 -0.062 0.000 1.362 197 Q HN 0.508 nan 8.270 nan 0.000 0.431 198 R N 0.613 121.134 120.500 0.034 0.000 2.626 198 R HA 0.599 4.939 4.340 -0.000 0.000 0.274 198 R C -1.513 174.778 176.300 -0.014 0.000 1.031 198 R CA -0.117 55.968 56.100 -0.026 0.000 0.898 198 R CB 2.458 32.714 30.300 -0.073 0.000 1.222 198 R HN 0.651 nan 8.270 nan 0.000 0.455 199 T N 1.416 115.903 114.554 -0.112 0.000 2.831 199 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 199 T C -1.753 172.698 174.700 -0.416 0.000 1.070 199 T CA -0.372 61.734 62.100 0.011 0.000 1.010 199 T CB 0.847 69.883 68.868 0.281 0.000 1.264 199 T HN 0.421 nan 8.240 nan 0.000 0.532 200 Y N -0.016 120.394 120.300 0.183 0.000 2.588 200 Y HA 0.489 5.039 4.550 -0.000 0.000 0.343 200 Y C -2.334 173.633 175.900 0.112 0.000 1.065 200 Y CA -2.335 55.755 58.100 -0.016 0.000 1.038 200 Y CB 1.268 39.470 38.460 -0.430 0.000 1.297 200 Y HN 0.454 nan 8.280 nan 0.000 0.467 201 P HA 0.043 nan 4.420 nan 0.000 0.266 201 P C -2.113 175.354 177.300 0.279 0.000 1.195 201 P CA -0.840 62.377 63.100 0.195 0.000 0.768 201 P CB 0.409 32.170 31.700 0.102 0.000 0.838 202 P HA -0.210 nan 4.420 nan 0.000 0.216 202 P C 1.055 178.589 177.300 0.391 0.000 1.150 202 P CA 1.537 64.966 63.100 0.547 0.000 0.843 202 P CB -0.027 31.883 31.700 0.350 0.000 0.787 203 E N -0.766 119.544 120.200 0.184 0.000 2.160 203 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 203 E C 2.087 178.660 176.600 -0.044 0.000 0.991 203 E CA 1.083 57.533 56.400 0.083 0.000 0.810 203 E CB -0.720 28.998 29.700 0.030 0.000 0.742 203 E HN 0.244 nan 8.360 nan 0.000 0.466 204 Q N -0.581 119.111 119.800 -0.180 0.000 2.079 204 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 204 Q C 1.483 177.009 176.000 -0.791 0.000 0.974 204 Q CA 1.478 56.900 55.803 -0.636 0.000 0.840 204 Q CB -0.386 27.845 28.738 -0.845 0.000 0.898 204 Q HN 0.420 nan 8.270 nan 0.000 0.430 205 Y N -0.051 120.088 120.300 -0.268 0.000 2.181 205 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 205 Y C 2.045 178.021 175.900 0.127 0.000 1.146 205 Y CA 1.296 59.406 58.100 0.016 0.000 1.164 205 Y CB -0.252 38.181 38.460 -0.045 0.000 0.982 205 Y HN 0.114 nan 8.280 nan 0.000 0.515 206 I N -0.858 119.891 120.570 0.298 0.000 2.208 206 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 206 I C 2.225 178.439 176.117 0.162 0.000 1.097 206 I CA 1.785 63.236 61.300 0.252 0.000 1.363 206 I CB -0.660 37.474 38.000 0.223 0.000 1.051 206 I HN 0.186 nan 8.210 nan 0.000 0.413 207 T N -0.246 114.336 114.554 0.046 0.000 2.708 207 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 207 T C 1.520 176.330 174.700 0.185 0.000 1.037 207 T CA 1.342 63.460 62.100 0.029 0.000 1.146 207 T CB -0.280 68.508 68.868 -0.134 0.000 0.865 207 T HN 0.337 nan 8.240 nan 0.000 0.435 208 W N 1.313 122.707 121.300 0.157 0.000 2.358 208 W HA 0.115 4.774 4.660 -0.000 0.000 0.303 208 W C 2.119 178.833 176.519 0.324 0.000 1.208 208 W CA 0.068 57.554 57.345 0.236 0.000 1.274 208 W CB -1.451 28.170 29.460 0.267 0.000 1.138 208 W HN 0.285 nan 8.180 nan 0.000 0.515 209 L N 0.039 121.523 121.223 0.436 0.000 2.012 209 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 209 L C 2.700 179.753 176.870 0.304 0.000 1.073 209 L CA 1.650 56.585 54.840 0.158 0.000 0.748 209 L CB -0.813 41.231 42.059 -0.025 0.000 0.891 209 L HN -0.097 nan 8.230 nan 0.000 0.431 210 R N -0.141 120.506 120.500 0.245 0.000 2.081 210 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 210 R C 2.167 178.579 176.300 0.186 0.000 1.131 210 R CA 1.494 57.710 56.100 0.194 0.000 0.960 210 R CB -0.339 30.048 30.300 0.144 0.000 0.856 210 R HN 0.451 nan 8.270 nan 0.000 0.436 211 E N 0.376 120.708 120.200 0.221 0.000 2.160 211 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 211 E C 1.577 178.289 176.600 0.186 0.000 0.991 211 E CA 1.141 57.657 56.400 0.194 0.000 0.810 211 E CB -0.030 29.808 29.700 0.231 0.000 0.742 211 E HN 0.361 nan 8.360 nan 0.000 0.466 212 A N 0.147 123.128 122.820 0.269 0.000 2.238 212 A HA 0.281 4.601 4.320 -0.000 0.000 0.208 212 A C 1.514 179.152 177.584 0.089 0.000 1.177 212 A CA 0.703 52.896 52.037 0.260 0.000 0.804 212 A CB -0.201 19.086 19.000 0.478 0.000 0.823 212 A HN 0.307 nan 8.150 nan 0.000 0.482 213 G N -1.880 106.948 108.800 0.046 0.000 2.132 213 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.228 213 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.228 213 G C -0.185 174.553 174.900 -0.270 0.000 1.000 213 G CA 0.039 45.069 45.100 -0.117 0.000 0.693 213 G HN 0.307 nan 8.290 nan 0.000 0.515 214 F N -0.180 119.785 119.950 0.026 0.000 2.458 214 F HA 0.674 5.201 4.527 -0.000 0.000 0.330 214 F C 0.854 176.669 175.800 0.026 0.000 1.082 214 F CA -1.018 56.990 58.000 0.012 0.000 0.995 214 F CB 1.395 40.382 39.000 -0.021 0.000 1.170 214 F HN 0.064 nan 8.300 nan 0.000 0.478 215 R N 2.090 122.716 120.500 0.211 0.000 2.229 215 R HA 0.534 4.874 4.340 -0.000 0.000 0.328 215 R C -1.524 174.869 176.300 0.155 0.000 1.009 215 R CA -0.458 55.727 56.100 0.143 0.000 0.864 215 R CB 0.801 31.155 30.300 0.090 0.000 1.085 215 R HN 0.550 nan 8.270 nan 0.000 0.453 216 V N 6.106 126.101 119.914 0.135 0.000 2.439 216 V HA -0.008 4.112 4.120 -0.000 0.000 0.271 216 V C 0.910 177.053 176.094 0.081 0.000 1.040 216 V CA -0.345 62.026 62.300 0.119 0.000 1.002 216 V CB 0.813 32.722 31.823 0.142 0.000 1.000 216 V HN 1.009 nan 8.190 nan 0.000 0.477 217 C N 3.576 122.916 119.300 0.066 0.000 2.524 217 C HA 0.586 5.046 4.460 -0.000 0.000 0.284 217 C C 1.146 176.151 174.990 0.025 0.000 1.346 217 C CA 0.516 59.560 59.018 0.044 0.000 1.739 217 C CB -0.405 27.359 27.740 0.039 0.000 2.119 217 C HN 0.951 nan 8.230 nan 0.000 0.501 218 A N -0.395 122.435 122.820 0.017 0.000 2.566 218 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 218 A C -1.546 175.977 177.584 -0.101 0.000 1.059 218 A CA -0.145 51.881 52.037 -0.018 0.000 0.691 218 A CB 1.002 20.011 19.000 0.016 0.000 1.282 218 A HN 0.075 nan 8.150 nan 0.000 0.401 219 V N 2.478 122.280 119.914 -0.186 0.000 2.419 219 V HA 0.711 4.831 4.120 -0.000 0.000 0.287 219 V C 0.060 175.983 176.094 -0.284 0.000 1.017 219 V CA 0.115 62.165 62.300 -0.416 0.000 0.844 219 V CB 1.301 32.859 31.823 -0.443 0.000 1.011 219 V HN 1.259 nan 8.190 nan 0.000 0.429 220 T N 1.163 115.550 114.554 -0.277 0.000 2.916 220 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 220 T C -0.015 174.583 174.700 -0.170 0.000 1.055 220 T CA -0.545 61.434 62.100 -0.202 0.000 1.009 220 T CB 2.217 70.968 68.868 -0.195 0.000 1.118 220 T HN 0.826 nan 8.240 nan 0.000 0.497 221 G N -0.009 108.699 108.800 -0.154 0.000 2.416 221 G HA2 0.542 4.502 3.960 -0.000 0.000 0.329 221 G HA3 0.542 4.502 3.960 -0.000 0.000 0.329 221 G C -0.536 174.277 174.900 -0.146 0.000 1.173 221 G CA -0.777 44.264 45.100 -0.097 0.000 0.929 221 G HN 0.829 nan 8.290 nan 0.000 0.475 222 D N 0.947 121.311 120.400 -0.059 0.000 2.704 222 D HA -0.225 4.415 4.640 -0.000 0.000 0.232 222 D C 0.530 176.727 176.300 -0.172 0.000 1.183 222 D CA 1.433 55.396 54.000 -0.061 0.000 0.647 222 D CB -0.936 39.874 40.800 0.017 0.000 1.013 222 D HN 0.618 nan 8.370 nan 0.000 0.415 223 F N -3.561 115.920 119.950 -0.783 0.000 2.871 223 F HA -0.334 4.193 4.527 -0.000 0.000 0.326 223 F C 1.303 176.777 175.800 -0.544 0.000 0.675 223 F CA 1.080 58.532 58.000 -0.913 0.000 1.188 223 F CB -0.803 37.833 39.000 -0.607 0.000 1.567 223 F HN 0.071 nan 8.300 nan 0.000 0.325 224 K N -0.078 120.151 120.400 -0.285 0.000 2.139 224 K HA 0.578 4.898 4.320 -0.000 0.000 0.243 224 K C 1.138 177.625 176.600 -0.189 0.000 0.983 224 K CA 0.017 56.198 56.287 -0.176 0.000 0.890 224 K CB 1.180 33.609 32.500 -0.118 0.000 1.090 224 K HN -0.128 nan 8.250 nan 0.000 0.445 225 S N 0.457 116.088 115.700 -0.114 0.000 2.481 225 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 225 S C 0.238 174.789 174.600 -0.082 0.000 0.996 225 S CA 0.646 58.796 58.200 -0.083 0.000 0.942 225 S CB 0.018 63.188 63.200 -0.050 0.000 0.768 225 S HN 0.441 nan 8.310 nan 0.000 0.520 226 D N 1.540 121.886 120.400 -0.090 0.000 2.348 226 D HA 0.500 5.140 4.640 -0.000 0.000 0.249 226 D C 0.267 176.511 176.300 -0.094 0.000 1.110 226 D CA -0.228 53.724 54.000 -0.079 0.000 0.967 226 D CB 0.985 41.744 40.800 -0.069 0.000 1.139 226 D HN 0.180 nan 8.370 nan 0.000 0.466 227 A N 1.528 124.299 122.820 -0.082 0.000 2.536 227 A HA 0.250 4.570 4.320 -0.000 0.000 0.234 227 A C -2.133 175.396 177.584 -0.092 0.000 1.076 227 A CA -0.586 51.397 52.037 -0.090 0.000 0.769 227 A CB -0.641 18.318 19.000 -0.068 0.000 1.020 227 A HN 0.310 nan 8.150 nan 0.000 0.508 228 P HA 0.222 nan 4.420 nan 0.000 0.271 228 P C 0.356 177.611 177.300 -0.075 0.000 1.216 228 P CA 0.048 63.097 63.100 -0.085 0.000 0.776 228 P CB 0.557 32.212 31.700 -0.076 0.000 0.881 229 T N -1.795 112.708 114.554 -0.085 0.000 2.788 229 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 229 T C 1.490 176.114 174.700 -0.127 0.000 0.984 229 T CA 0.094 62.135 62.100 -0.099 0.000 0.972 229 T CB 0.093 68.896 68.868 -0.108 0.000 1.039 229 T HN 0.336 nan 8.240 nan 0.000 0.530 230 E N -0.549 119.560 120.200 -0.152 0.000 2.347 230 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 230 E C 1.883 178.219 176.600 -0.440 0.000 1.008 230 E CA 1.289 57.575 56.400 -0.189 0.000 0.852 230 E CB -1.067 28.550 29.700 -0.137 0.000 0.783 230 E HN 0.933 nan 8.360 nan 0.000 0.505 231 T N -3.169 111.063 114.554 -0.537 0.000 3.129 231 T HA 0.663 5.013 4.350 -0.000 0.000 0.267 231 T C 0.943 175.374 174.700 -0.448 0.000 1.018 231 T CA 0.367 61.867 62.100 -1.001 0.000 0.903 231 T CB 0.239 68.708 68.868 -0.666 0.000 1.067 231 T HN 0.553 nan 8.240 nan 0.000 0.549 232 A N 1.229 123.915 122.820 -0.223 0.000 2.498 232 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 232 A C 1.018 178.637 177.584 0.059 0.000 1.068 232 A CA -0.261 51.740 52.037 -0.059 0.000 0.766 232 A CB 0.257 19.227 19.000 -0.049 0.000 1.003 232 A HN 0.571 nan 8.150 nan 0.000 0.497 233 E N 0.326 120.575 120.200 0.082 0.000 2.290 233 E HA 0.077 4.427 4.350 -0.000 0.000 0.197 233 E C 0.703 177.364 176.600 0.102 0.000 0.948 233 E CA 0.242 56.712 56.400 0.116 0.000 0.895 233 E CB 0.398 30.152 29.700 0.090 0.000 0.865 233 E HN 0.633 nan 8.360 nan 0.000 0.486 234 R N 1.237 121.762 120.500 0.041 0.000 2.532 234 R HA 0.413 4.753 4.340 -0.000 0.000 0.297 234 R C -1.465 174.742 176.300 -0.156 0.000 0.984 234 R CA -0.353 55.703 56.100 -0.075 0.000 0.884 234 R CB 1.071 31.277 30.300 -0.158 0.000 1.182 234 R HN -0.063 nan 8.270 nan 0.000 0.442 235 I N 4.949 125.390 120.570 -0.214 0.000 2.354 235 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 235 I C -0.863 175.008 176.117 -0.410 0.000 0.989 235 I CA -0.735 60.450 61.300 -0.192 0.000 1.188 235 I CB 1.269 39.244 38.000 -0.041 0.000 1.342 235 I HN 0.449 nan 8.210 nan 0.000 0.457 236 F N 5.662 125.303 119.950 -0.515 0.000 2.436 236 F HA 0.539 5.066 4.527 -0.000 0.000 0.340 236 F C -0.317 175.170 175.800 -0.521 0.000 1.113 236 F CA -0.522 57.142 58.000 -0.561 0.000 1.022 236 F CB 1.154 39.547 39.000 -1.013 0.000 1.128 236 F HN 0.158 nan 8.300 nan 0.000 0.466 237 F N 1.849 121.640 119.950 -0.264 0.000 2.520 237 F HA 0.706 5.233 4.527 -0.000 0.000 0.322 237 F C -0.593 175.119 175.800 -0.146 0.000 1.103 237 F CA -1.201 56.578 58.000 -0.369 0.000 0.926 237 F CB 1.953 40.313 39.000 -1.066 0.000 1.154 237 F HN 0.011 nan 8.300 nan 0.000 0.453 238 V N 2.628 122.600 119.914 0.097 0.000 2.531 238 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 238 V C -0.538 175.575 176.094 0.031 0.000 1.034 238 V CA -0.749 61.584 62.300 0.055 0.000 0.865 238 V CB 1.370 33.227 31.823 0.056 0.000 0.995 238 V HN 0.923 nan 8.190 nan 0.000 0.424 239 A N 3.784 126.603 122.820 -0.000 0.000 2.454 239 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 239 A C -0.903 176.772 177.584 0.152 0.000 1.079 239 A CA -0.634 51.430 52.037 0.045 0.000 0.731 239 A CB 2.008 20.941 19.000 -0.112 0.000 1.299 239 A HN 0.817 nan 8.150 nan 0.000 0.413 240 E N 1.077 121.433 120.200 0.260 0.000 2.248 240 E HA 0.391 4.741 4.350 -0.000 0.000 0.267 240 E C -0.810 175.942 176.600 0.253 0.000 0.877 240 E CA -0.693 55.854 56.400 0.245 0.000 0.759 240 E CB 1.395 31.164 29.700 0.115 0.000 1.182 240 E HN 0.588 nan 8.360 nan 0.000 0.418 241 K N 4.757 125.229 120.400 0.121 0.000 2.416 241 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 241 K C 0.011 176.543 176.600 -0.113 0.000 1.037 241 K CA -0.196 55.970 56.287 -0.202 0.000 0.995 241 K CB 0.426 32.799 32.500 -0.212 0.000 0.938 241 K HN 0.468 nan 8.250 nan 0.000 0.475 242 I N 0.000 120.481 120.570 -0.148 0.000 2.984 242 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 242 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 242 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494