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 1f8t_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWIRQF PGNKLEWMGY DATA SEQUENCE ITYSGSTGYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcASYDDYTF DATA SEQUENCE TYWGQGTLVT VSAAKTTPPS VFPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.820 174.900 -0.133 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 2 V N 0.587 120.271 119.914 -0.383 0.000 2.509 2 V HA 0.674 4.794 4.120 -0.000 0.000 0.284 2 V C 0.207 176.030 176.094 -0.451 0.000 1.047 2 V CA -0.230 61.738 62.300 -0.553 0.000 0.952 2 V CB 1.374 32.475 31.823 -1.204 0.000 0.988 2 V HN 0.836 nan 8.190 nan 0.000 0.469 3 Q N 3.401 123.069 119.800 -0.220 0.000 2.289 3 Q HA 0.611 4.951 4.340 -0.000 0.000 0.270 3 Q C -2.245 173.729 176.000 -0.043 0.000 1.038 3 Q CA -0.762 54.982 55.803 -0.098 0.000 0.812 3 Q CB 2.079 30.791 28.738 -0.043 0.000 1.300 3 Q HN 0.592 nan 8.270 nan 0.000 0.427 4 L N 3.045 124.267 121.223 -0.002 0.000 2.341 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 4 L C -0.853 176.025 176.870 0.013 0.000 1.005 4 L CA -0.266 54.578 54.840 0.006 0.000 0.818 4 L CB 1.905 43.976 42.059 0.019 0.000 1.259 4 L HN 0.623 nan 8.230 nan 0.000 0.418 5 Q N 1.759 121.550 119.800 -0.015 0.000 2.274 5 Q HA 0.536 4.876 4.340 -0.000 0.000 0.268 5 Q C -1.367 174.628 176.000 -0.008 0.000 1.015 5 Q CA -0.521 55.285 55.803 0.004 0.000 0.775 5 Q CB 1.675 30.417 28.738 0.007 0.000 1.256 5 Q HN 0.508 nan 8.270 nan 0.000 0.442 6 E N 1.078 121.297 120.200 0.033 0.000 2.313 6 E HA 0.662 5.012 4.350 -0.000 0.000 0.272 6 E C -0.921 175.713 176.600 0.058 0.000 1.038 6 E CA -0.207 56.243 56.400 0.084 0.000 0.863 6 E CB 1.436 31.235 29.700 0.164 0.000 1.060 6 E HN 0.595 nan 8.360 nan 0.000 0.402 7 S N 0.308 116.045 115.700 0.062 0.000 2.541 7 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 7 S C -0.182 174.422 174.600 0.007 0.000 1.133 7 S CA -0.360 57.855 58.200 0.025 0.000 0.876 7 S CB 1.973 65.188 63.200 0.024 0.000 1.105 7 S HN 0.833 nan 8.310 nan 0.000 0.470 8 G N 0.872 109.656 108.800 -0.026 0.000 2.337 8 G HA2 0.497 4.457 3.960 -0.000 0.000 0.298 8 G HA3 0.497 4.457 3.960 -0.000 0.000 0.298 8 G C -3.522 171.333 174.900 -0.076 0.000 1.335 8 G CA -0.805 44.259 45.100 -0.061 0.000 0.875 8 G HN 0.750 nan 8.290 nan 0.000 0.579 9 P HA 0.363 nan 4.420 nan 0.000 0.268 9 P C 0.958 178.202 177.300 -0.092 0.000 1.205 9 P CA 0.572 63.621 63.100 -0.085 0.000 0.771 9 P CB 1.154 32.802 31.700 -0.085 0.000 0.858 10 G N 1.299 110.051 108.800 -0.081 0.000 2.744 10 G HA2 0.183 4.143 3.960 -0.000 0.000 0.211 10 G HA3 0.183 4.143 3.960 -0.000 0.000 0.211 10 G C -0.233 174.625 174.900 -0.070 0.000 1.146 10 G CA 0.303 45.354 45.100 -0.082 0.000 0.787 10 G HN 0.427 nan 8.290 nan 0.000 0.534 11 L N 0.906 122.099 121.223 -0.049 0.000 2.436 11 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 11 L C -1.256 175.613 176.870 -0.001 0.000 0.974 11 L CA -0.957 53.879 54.840 -0.006 0.000 0.826 11 L CB 2.494 44.572 42.059 0.032 0.000 1.291 11 L HN -0.149 nan 8.230 nan 0.000 0.406 12 V N 4.291 124.212 119.914 0.013 0.000 2.709 12 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 12 V C -0.507 175.603 176.094 0.027 0.000 1.062 12 V CA -1.015 61.284 62.300 -0.002 0.000 0.901 12 V CB 2.003 33.802 31.823 -0.040 0.000 1.003 12 V HN 0.572 nan 8.190 nan 0.000 0.425 13 K N 4.690 125.101 120.400 0.018 0.000 2.218 13 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 13 K C -2.456 174.153 176.600 0.014 0.000 1.022 13 K CA -2.256 54.046 56.287 0.025 0.000 0.946 13 K CB 0.887 33.396 32.500 0.015 0.000 1.000 13 K HN 0.384 nan 8.250 nan 0.000 0.468 14 P HA -0.111 nan 4.420 nan 0.000 0.267 14 P C 0.355 177.657 177.300 0.003 0.000 1.200 14 P CA 0.563 63.673 63.100 0.015 0.000 0.772 14 P CB 0.661 32.373 31.700 0.020 0.000 0.855 15 S N -0.660 115.040 115.700 -0.001 0.000 2.427 15 S HA -0.176 4.294 4.470 -0.000 0.000 0.253 15 S C 0.513 175.102 174.600 -0.018 0.000 1.246 15 S CA 0.724 58.918 58.200 -0.009 0.000 1.421 15 S CB -1.761 61.435 63.200 -0.007 0.000 1.769 15 S HN 0.548 nan 8.310 nan 0.000 0.620 16 Q N 1.547 121.335 119.800 -0.020 0.000 2.308 16 Q HA 0.714 5.054 4.340 -0.000 0.000 0.207 16 Q C 0.058 176.029 176.000 -0.048 0.000 1.035 16 Q CA -0.007 55.776 55.803 -0.032 0.000 1.008 16 Q CB 0.941 29.661 28.738 -0.030 0.000 1.168 16 Q HN 0.505 nan 8.270 nan 0.000 0.565 17 S N 0.618 116.281 115.700 -0.062 0.000 2.489 17 S HA 0.441 4.911 4.470 -0.000 0.000 0.291 17 S C -0.545 173.989 174.600 -0.110 0.000 1.151 17 S CA -0.636 57.513 58.200 -0.085 0.000 1.082 17 S CB 0.723 63.872 63.200 -0.085 0.000 1.019 17 S HN 0.362 nan 8.310 nan 0.000 0.492 18 L N 3.154 124.289 121.223 -0.147 0.000 2.307 18 L HA 0.659 4.998 4.340 -0.000 0.000 0.282 18 L C -0.524 176.207 176.870 -0.233 0.000 1.051 18 L CA 0.311 55.029 54.840 -0.204 0.000 0.804 18 L CB 1.366 43.259 42.059 -0.276 0.000 1.197 18 L HN 0.539 nan 8.230 nan 0.000 0.431 19 S N 5.801 121.367 115.700 -0.223 0.000 2.647 19 S HA 0.736 5.206 4.470 -0.000 0.000 0.300 19 S C -0.817 173.655 174.600 -0.212 0.000 1.129 19 S CA -0.515 57.562 58.200 -0.205 0.000 1.029 19 S CB 1.020 64.135 63.200 -0.142 0.000 1.007 19 S HN 0.565 nan 8.310 nan 0.000 0.484 20 L N 2.107 123.168 121.223 -0.270 0.000 2.341 20 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 20 L C -0.275 176.598 176.870 0.004 0.000 1.009 20 L CA -0.689 54.009 54.840 -0.237 0.000 0.819 20 L CB 2.471 44.201 42.059 -0.548 0.000 1.323 20 L HN 0.467 nan 8.230 nan 0.000 0.425 21 T N 0.165 114.799 114.554 0.134 0.000 2.863 21 T HA 0.313 4.663 4.350 -0.000 0.000 0.285 21 T C -1.169 173.575 174.700 0.074 0.000 1.009 21 T CA -0.364 61.842 62.100 0.177 0.000 0.989 21 T CB 1.737 70.734 68.868 0.214 0.000 1.004 21 T HN 0.599 nan 8.240 nan 0.000 0.455 22 c N 3.711 122.167 118.600 -0.239 0.000 2.322 22 c HA 0.652 5.221 4.570 -0.000 0.000 0.324 22 c C 0.208 174.078 174.090 -0.368 0.000 1.249 22 c CA -0.284 55.768 56.329 -0.462 0.000 1.453 22 c CB -0.795 40.937 42.510 -1.297 0.000 2.145 22 c HN 0.929 nan 8.230 nan 0.000 0.466 23 T N 5.669 120.125 114.554 -0.164 0.000 2.744 23 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 23 T C -0.174 174.508 174.700 -0.029 0.000 0.957 23 T CA -0.203 61.851 62.100 -0.078 0.000 1.002 23 T CB 0.983 69.833 68.868 -0.030 0.000 0.919 23 T HN 0.560 nan 8.240 nan 0.000 0.468 24 V N 4.728 124.655 119.914 0.022 0.000 2.398 24 V HA 0.637 4.757 4.120 -0.000 0.000 0.286 24 V C 0.528 176.649 176.094 0.044 0.000 1.026 24 V CA -0.818 61.517 62.300 0.059 0.000 0.868 24 V CB 1.443 33.350 31.823 0.141 0.000 0.982 24 V HN 1.077 nan 8.190 nan 0.000 0.443 25 T N 0.458 115.027 114.554 0.025 0.000 2.876 25 T HA 0.714 5.064 4.350 -0.000 0.000 0.289 25 T C 0.675 175.385 174.700 0.016 0.000 1.014 25 T CA 0.092 62.203 62.100 0.019 0.000 0.986 25 T CB 1.748 70.618 68.868 0.004 0.000 1.021 25 T HN 1.593 nan 8.240 nan 0.000 0.458 26 G N 0.424 109.246 108.800 0.037 0.000 2.195 26 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 26 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 26 G C -0.340 174.662 174.900 0.170 0.000 0.990 26 G CA 0.152 45.285 45.100 0.055 0.000 0.639 26 G HN 1.210 nan 8.290 nan 0.000 0.514 27 Y N 0.381 120.688 120.300 0.012 0.000 2.521 27 Y HA 0.596 5.146 4.550 0.000 0.000 0.328 27 Y C -0.329 175.591 175.900 0.032 0.000 1.151 27 Y CA -0.236 57.892 58.100 0.046 0.000 1.054 27 Y CB 1.553 40.092 38.460 0.131 0.000 1.338 27 Y HN 0.406 nan 8.280 nan 0.000 0.453 28 S N 4.820 120.247 115.700 -0.454 0.000 2.523 28 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 28 S C 1.180 175.716 174.600 -0.107 0.000 1.281 28 S CA -0.355 57.697 58.200 -0.245 0.000 1.050 28 S CB 0.080 63.105 63.200 -0.292 0.000 0.937 28 S HN 0.676 nan 8.310 nan 0.000 0.492 29 I N 2.834 123.416 120.570 0.019 0.000 3.291 29 I HA 0.073 4.243 4.170 -0.000 0.000 0.279 29 I C 1.395 177.537 176.117 0.042 0.000 1.294 29 I CA 0.896 62.231 61.300 0.059 0.000 1.428 29 I CB -0.727 37.291 38.000 0.029 0.000 1.070 29 I HN 0.665 nan 8.210 nan 0.000 0.478 30 T N -3.709 110.848 114.554 0.005 0.000 3.069 30 T HA 0.260 4.610 4.350 -0.000 0.000 0.252 30 T C 1.526 176.253 174.700 0.045 0.000 1.053 30 T CA 0.292 62.418 62.100 0.043 0.000 0.964 30 T CB 0.248 69.121 68.868 0.008 0.000 1.005 30 T HN 0.273 nan 8.240 nan 0.000 0.532 31 S N 1.137 116.781 115.700 -0.094 0.000 2.371 31 S HA 0.183 4.652 4.470 -0.000 0.000 0.221 31 S C 0.409 174.765 174.600 -0.406 0.000 1.036 31 S CA 0.438 58.500 58.200 -0.230 0.000 0.965 31 S CB -0.055 62.873 63.200 -0.454 0.000 0.845 31 S HN 0.680 nan 8.310 nan 0.000 0.475 32 D N -2.321 117.817 120.400 -0.437 0.000 2.725 32 D HA 0.389 5.029 4.640 -0.000 0.000 0.292 32 D C -1.777 174.135 176.300 -0.647 0.000 1.288 32 D CA -0.447 52.930 54.000 -1.038 0.000 0.784 32 D CB 0.416 40.380 40.800 -1.393 0.000 1.308 32 D HN -0.030 nan 8.370 nan 0.000 0.429 33 Y N -2.133 117.977 120.300 -0.317 0.000 2.501 33 Y HA 0.049 4.599 4.550 -0.000 0.000 0.023 33 Y C 0.344 176.183 175.900 -0.101 0.000 1.697 33 Y CA -0.038 57.943 58.100 -0.200 0.000 1.423 33 Y CB -1.546 36.720 38.460 -0.323 0.000 2.068 33 Y HN 0.510 nan 8.280 nan 0.000 0.253 34 A N 0.676 123.471 122.820 -0.041 0.000 3.158 34 A HA 0.935 5.255 4.320 -0.000 0.000 0.217 34 A C -0.133 177.258 177.584 -0.322 0.000 1.469 34 A CA 0.033 51.919 52.037 -0.251 0.000 0.885 34 A CB 1.123 19.838 19.000 -0.475 0.000 1.662 34 A HN 0.828 nan 8.150 nan 0.000 0.512 35 N N -3.231 115.332 118.700 -0.228 0.000 4.046 35 N HA 0.144 4.884 4.740 -0.000 0.000 0.217 35 N C -2.277 173.197 175.510 -0.061 0.000 1.317 35 N CA -0.264 52.810 53.050 0.040 0.000 0.871 35 N CB 0.656 39.230 38.487 0.147 0.000 1.461 35 N HN 0.654 nan 8.380 nan 0.000 0.489 36 W N 1.369 122.770 121.300 0.168 0.000 2.619 36 W HA 0.697 5.357 4.660 -0.000 0.000 0.327 36 W C -0.501 176.042 176.519 0.039 0.000 1.027 36 W CA -0.401 57.017 57.345 0.121 0.000 1.233 36 W CB 1.261 30.788 29.460 0.110 0.000 1.370 36 W HN 0.247 nan 8.180 nan 0.000 0.453 37 I N 4.196 124.987 120.570 0.369 0.000 2.647 37 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 37 I C -0.337 175.930 176.117 0.250 0.000 1.078 37 I CA -1.388 60.083 61.300 0.286 0.000 1.048 37 I CB 2.159 40.347 38.000 0.314 0.000 1.239 37 I HN 0.386 nan 8.210 nan 0.000 0.421 38 R N 4.209 124.712 120.500 0.005 0.000 2.803 38 R HA 0.677 5.017 4.340 -0.000 0.000 0.276 38 R C -1.225 174.904 176.300 -0.285 0.000 0.978 38 R CA -0.931 54.957 56.100 -0.354 0.000 0.939 38 R CB 2.165 31.845 30.300 -1.033 0.000 1.179 38 R HN 0.586 nan 8.270 nan 0.000 0.472 39 Q N 2.466 122.103 119.800 -0.273 0.000 2.325 39 Q HA 0.349 4.689 4.340 -0.000 0.000 0.270 39 Q C -1.590 174.260 176.000 -0.250 0.000 1.020 39 Q CA -0.732 55.003 55.803 -0.115 0.000 0.785 39 Q CB 1.209 30.055 28.738 0.181 0.000 1.259 39 Q HN 0.551 nan 8.270 nan 0.000 0.452 40 F N 3.702 123.676 119.950 0.039 0.000 2.371 40 F HA 0.432 4.959 4.527 -0.000 0.000 0.329 40 F C -1.758 174.073 175.800 0.051 0.000 1.107 40 F CA -2.283 55.737 58.000 0.033 0.000 1.137 40 F CB 0.479 39.500 39.000 0.036 0.000 1.214 40 F HN 0.486 nan 8.300 nan 0.000 0.536 41 P HA 0.202 nan 4.420 nan 0.000 0.263 41 P C 0.442 177.836 177.300 0.157 0.000 1.195 41 P CA 0.914 64.115 63.100 0.168 0.000 0.762 41 P CB 0.422 32.214 31.700 0.154 0.000 0.799 42 G N 3.041 111.915 108.800 0.123 0.000 2.205 42 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.180 42 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.180 42 G C 0.642 175.602 174.900 0.100 0.000 1.004 42 G CA 0.067 45.227 45.100 0.101 0.000 0.670 42 G HN 0.479 nan 8.290 nan 0.000 0.496 43 N N -1.081 117.687 118.700 0.115 0.000 2.967 43 N HA -0.144 4.596 4.740 -0.000 0.000 0.212 43 N C 0.512 176.100 175.510 0.130 0.000 0.884 43 N CA 1.749 54.860 53.050 0.102 0.000 1.030 43 N CB -0.924 37.603 38.487 0.067 0.000 1.018 43 N HN 0.730 nan 8.380 nan 0.000 0.596 44 K N 1.331 121.838 120.400 0.179 0.000 2.447 44 K HA 0.209 4.529 4.320 -0.000 0.000 0.281 44 K C 0.366 177.132 176.600 0.277 0.000 1.031 44 K CA 0.459 56.881 56.287 0.226 0.000 1.019 44 K CB 0.543 33.192 32.500 0.249 0.000 0.918 44 K HN 0.145 nan 8.250 nan 0.000 0.476 45 L N 2.641 123.997 121.223 0.222 0.000 2.325 45 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 45 L C -0.106 176.918 176.870 0.257 0.000 1.023 45 L CA -0.436 54.530 54.840 0.210 0.000 0.811 45 L CB 1.565 43.735 42.059 0.185 0.000 1.249 45 L HN 0.663 nan 8.230 nan 0.000 0.431 46 E N 2.108 122.452 120.200 0.240 0.000 2.260 46 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 46 E C -1.791 174.985 176.600 0.293 0.000 0.887 46 E CA -0.754 55.818 56.400 0.286 0.000 0.777 46 E CB 1.506 31.408 29.700 0.336 0.000 1.205 46 E HN 0.495 nan 8.360 nan 0.000 0.414 47 W N 7.180 128.591 121.300 0.186 0.000 2.304 47 W HA 0.213 4.873 4.660 -0.000 0.000 0.313 47 W C 0.104 176.740 176.519 0.195 0.000 1.323 47 W CA -0.086 57.380 57.345 0.200 0.000 1.223 47 W CB 0.724 30.306 29.460 0.203 0.000 1.237 47 W HN 0.715 nan 8.180 nan 0.000 0.535 48 M N 4.680 123.950 119.600 -0.551 0.000 2.412 48 M HA 0.349 4.829 4.480 -0.000 0.000 0.263 48 M C 1.071 176.777 176.300 -0.990 0.000 1.122 48 M CA 1.237 56.225 55.300 -0.519 0.000 1.179 48 M CB -0.047 32.471 32.600 -0.137 0.000 1.335 48 M HN 0.569 nan 8.290 nan 0.000 0.465 49 G N -0.717 107.340 108.800 -1.239 0.000 2.322 49 G HA2 0.428 4.388 3.960 -0.000 0.000 0.295 49 G HA3 0.428 4.388 3.960 -0.000 0.000 0.295 49 G C -2.291 172.553 174.900 -0.093 0.000 1.369 49 G CA -0.778 43.793 45.100 -0.881 0.000 0.821 49 G HN 0.248 nan 8.290 nan 0.000 0.536 50 Y N -1.721 118.700 120.300 0.202 0.000 2.670 50 Y HA 0.866 5.416 4.550 -0.000 0.000 0.334 50 Y C -1.300 174.642 175.900 0.070 0.000 1.185 50 Y CA -2.302 55.910 58.100 0.186 0.000 1.053 50 Y CB 1.451 40.058 38.460 0.244 0.000 1.298 50 Y HN 0.847 nan 8.280 nan 0.000 0.459 51 I N 2.532 123.302 120.570 0.333 0.000 2.499 51 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 51 I C -0.244 175.887 176.117 0.023 0.000 1.048 51 I CA -0.509 60.897 61.300 0.177 0.000 1.062 51 I CB 1.956 40.020 38.000 0.106 0.000 1.238 51 I HN 1.032 nan 8.210 nan 0.000 0.426 52 T N 3.008 117.556 114.554 -0.011 0.000 2.788 52 T HA 0.146 4.496 4.350 -0.000 0.000 0.280 52 T C 1.171 175.794 174.700 -0.127 0.000 0.984 52 T CA 0.206 62.234 62.100 -0.120 0.000 0.972 52 T CB 0.505 69.250 68.868 -0.205 0.000 1.039 52 T HN 0.622 nan 8.240 nan 0.000 0.530 53 Y N -0.044 120.186 120.300 -0.118 0.000 2.403 53 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 53 Y C 2.353 178.210 175.900 -0.072 0.000 1.143 53 Y CA 0.808 58.846 58.100 -0.102 0.000 1.257 53 Y CB -1.333 37.051 38.460 -0.127 0.000 0.984 53 Y HN 0.616 nan 8.280 nan 0.000 0.550 54 S N -0.847 114.345 115.700 -0.848 0.000 2.593 54 S HA 0.389 4.859 4.470 -0.000 0.000 0.217 54 S C 1.762 176.211 174.600 -0.253 0.000 0.966 54 S CA 0.225 58.086 58.200 -0.564 0.000 0.914 54 S CB -0.411 62.375 63.200 -0.689 0.000 0.776 54 S HN 1.058 nan 8.310 nan 0.000 0.523 55 G N 1.310 110.001 108.800 -0.181 0.000 2.176 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 55 G C 0.148 175.023 174.900 -0.041 0.000 0.986 55 G CA 0.055 45.113 45.100 -0.070 0.000 0.643 55 G HN 1.317 nan 8.290 nan 0.000 0.522 56 S N 0.484 116.142 115.700 -0.070 0.000 2.584 56 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 56 S C 0.308 174.929 174.600 0.035 0.000 1.311 56 S CA 0.645 58.832 58.200 -0.022 0.000 1.034 56 S CB 1.838 65.019 63.200 -0.032 0.000 0.939 56 S HN 1.483 nan 8.310 nan 0.000 0.513 57 T N -1.137 113.400 114.554 -0.028 0.000 2.950 57 T HA 0.831 5.181 4.350 -0.000 0.000 0.288 57 T C 0.013 174.488 174.700 -0.376 0.000 1.035 57 T CA -0.714 61.282 62.100 -0.174 0.000 1.028 57 T CB 1.480 70.129 68.868 -0.364 0.000 1.109 57 T HN 1.133 nan 8.240 nan 0.000 0.514 58 G N 0.637 108.985 108.800 -0.753 0.000 2.740 58 G HA2 0.587 4.546 3.960 -0.000 0.000 0.296 58 G HA3 0.587 4.546 3.960 -0.000 0.000 0.296 58 G C -2.044 172.414 174.900 -0.737 0.000 1.439 58 G CA -0.726 43.926 45.100 -0.746 0.000 1.066 58 G HN 0.576 nan 8.290 nan 0.000 0.527 59 Y N 0.711 120.945 120.300 -0.110 0.000 2.524 59 Y HA 0.478 5.027 4.550 -0.000 0.000 0.344 59 Y C 0.330 176.198 175.900 -0.052 0.000 1.012 59 Y CA -1.884 56.103 58.100 -0.188 0.000 1.068 59 Y CB 1.852 40.247 38.460 -0.108 0.000 1.249 59 Y HN 0.485 nan 8.280 nan 0.000 0.468 60 N N 3.170 121.863 118.700 -0.013 0.000 2.475 60 N HA 0.084 4.824 4.740 -0.000 0.000 0.267 60 N C -2.013 173.592 175.510 0.158 0.000 1.169 60 N CA -1.485 51.678 53.050 0.189 0.000 0.947 60 N CB 1.340 39.889 38.487 0.103 0.000 1.061 60 N HN 0.314 nan 8.380 nan 0.000 0.466 61 P HA -0.164 nan 4.420 nan 0.000 0.217 61 P C 1.101 178.456 177.300 0.091 0.000 1.148 61 P CA 1.512 64.688 63.100 0.126 0.000 0.834 61 P CB 0.089 31.861 31.700 0.122 0.000 0.783 62 S N -2.204 113.554 115.700 0.096 0.000 2.515 62 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 62 S C 1.570 176.200 174.600 0.050 0.000 0.987 62 S CA 0.798 59.042 58.200 0.073 0.000 0.936 62 S CB -0.996 62.257 63.200 0.088 0.000 0.766 62 S HN 0.128 nan 8.310 nan 0.000 0.528 63 L N 0.498 121.742 121.223 0.034 0.000 2.653 63 L HA 0.238 4.577 4.340 -0.000 0.000 0.230 63 L C 2.219 179.053 176.870 -0.060 0.000 1.055 63 L CA 0.352 55.185 54.840 -0.012 0.000 0.880 63 L CB -0.288 41.751 42.059 -0.035 0.000 1.195 63 L HN 0.249 nan 8.230 nan 0.000 0.492 64 K N 1.254 121.635 120.400 -0.033 0.000 2.192 64 K HA -0.336 3.984 4.320 -0.000 0.000 0.214 64 K C 1.887 178.431 176.600 -0.093 0.000 1.046 64 K CA 2.384 58.641 56.287 -0.051 0.000 0.937 64 K CB -1.121 31.428 32.500 0.081 0.000 0.734 64 K HN 0.381 nan 8.250 nan 0.000 0.473 65 S N 1.106 116.777 115.700 -0.049 0.000 2.474 65 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 65 S C 1.657 176.212 174.600 -0.076 0.000 0.997 65 S CA 0.828 59.001 58.200 -0.045 0.000 0.949 65 S CB -0.366 62.823 63.200 -0.019 0.000 0.766 65 S HN 0.701 nan 8.310 nan 0.000 0.517 66 R N -0.269 120.168 120.500 -0.106 0.000 2.566 66 R HA 0.553 4.893 4.340 -0.000 0.000 0.388 66 R C -0.150 176.045 176.300 -0.174 0.000 0.989 66 R CA -0.365 55.666 56.100 -0.114 0.000 1.164 66 R CB -0.155 30.101 30.300 -0.073 0.000 1.459 66 R HN 0.454 nan 8.270 nan 0.000 0.553 67 I N 0.821 121.221 120.570 -0.283 0.000 2.493 67 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 67 I C -1.232 174.524 176.117 -0.602 0.000 0.998 67 I CA -0.751 60.308 61.300 -0.403 0.000 1.137 67 I CB 2.250 39.983 38.000 -0.444 0.000 1.310 67 I HN 0.158 nan 8.210 nan 0.000 0.445 68 S N 7.201 122.667 115.700 -0.390 0.000 2.548 68 S HA 0.677 5.147 4.470 -0.000 0.000 0.276 68 S C -1.197 173.420 174.600 0.029 0.000 1.129 68 S CA -0.579 57.492 58.200 -0.214 0.000 0.931 68 S CB 1.282 64.427 63.200 -0.090 0.000 1.068 68 S HN 0.497 nan 8.310 nan 0.000 0.480 69 I N 3.893 124.640 120.570 0.295 0.000 2.499 69 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 69 I C 0.060 176.397 176.117 0.366 0.000 1.048 69 I CA -0.444 61.091 61.300 0.393 0.000 1.062 69 I CB 2.387 40.711 38.000 0.540 0.000 1.238 69 I HN 0.795 nan 8.210 nan 0.000 0.426 70 T N 2.905 117.699 114.554 0.399 0.000 2.831 70 T HA 0.850 5.199 4.350 -0.000 0.000 0.287 70 T C -0.555 174.435 174.700 0.484 0.000 1.070 70 T CA -0.997 61.326 62.100 0.373 0.000 1.010 70 T CB 2.394 71.445 68.868 0.305 0.000 1.264 70 T HN 0.772 nan 8.240 nan 0.000 0.532 71 R N -0.622 120.125 120.500 0.411 0.000 2.781 71 R HA 0.736 5.076 4.340 -0.000 0.000 0.269 71 R C -2.033 174.491 176.300 0.374 0.000 1.025 71 R CA -0.942 55.367 56.100 0.349 0.000 0.914 71 R CB 1.370 31.792 30.300 0.204 0.000 1.236 71 R HN 0.598 nan 8.270 nan 0.000 0.465 72 D N 1.052 121.632 120.400 0.300 0.000 2.358 72 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 72 D C 0.386 176.772 176.300 0.144 0.000 1.288 72 D CA -0.358 53.798 54.000 0.261 0.000 0.950 72 D CB 1.888 42.911 40.800 0.372 0.000 1.197 72 D HN 0.704 nan 8.370 nan 0.000 0.550 73 T N -0.373 114.244 114.554 0.105 0.000 3.007 73 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 73 T C 1.641 176.372 174.700 0.052 0.000 1.107 73 T CA 1.380 63.519 62.100 0.065 0.000 1.118 73 T CB -0.048 68.847 68.868 0.045 0.000 0.889 73 T HN 0.232 nan 8.240 nan 0.000 0.506 74 S N 1.299 117.037 115.700 0.063 0.000 2.446 74 S HA 0.156 4.625 4.470 -0.000 0.000 0.225 74 S C 1.822 176.452 174.600 0.051 0.000 1.016 74 S CA -0.073 58.156 58.200 0.048 0.000 0.943 74 S CB -0.205 63.023 63.200 0.048 0.000 0.786 74 S HN 0.560 nan 8.310 nan 0.000 0.508 75 K N 0.720 121.164 120.400 0.073 0.000 2.353 75 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 75 K C -0.105 176.527 176.600 0.053 0.000 1.031 75 K CA 0.112 56.441 56.287 0.069 0.000 1.079 75 K CB -0.002 32.561 32.500 0.106 0.000 0.857 75 K HN 0.300 nan 8.250 nan 0.000 0.535 76 N N 2.402 121.134 118.700 0.053 0.000 2.746 76 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 76 N C -1.545 173.991 175.510 0.043 0.000 1.055 76 N CA 0.714 53.793 53.050 0.049 0.000 0.699 76 N CB -0.791 37.719 38.487 0.039 0.000 0.919 76 N HN 0.296 nan 8.380 nan 0.000 0.548 77 Q N 0.064 119.866 119.800 0.005 0.000 2.389 77 Q HA 0.665 5.005 4.340 -0.000 0.000 0.277 77 Q C -0.857 174.981 176.000 -0.269 0.000 1.082 77 Q CA -0.953 54.747 55.803 -0.172 0.000 0.810 77 Q CB 1.597 30.144 28.738 -0.319 0.000 1.374 77 Q HN 0.302 nan 8.270 nan 0.000 0.422 78 F N -0.919 118.691 119.950 -0.567 0.000 2.576 78 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 78 F C -1.478 174.064 175.800 -0.430 0.000 1.078 78 F CA -1.227 56.520 58.000 -0.422 0.000 0.921 78 F CB 0.887 39.842 39.000 -0.075 0.000 1.232 78 F HN 0.327 nan 8.300 nan 0.000 0.459 79 F N 1.984 122.169 119.950 0.391 0.000 2.575 79 F HA 0.780 5.307 4.527 -0.000 0.000 0.330 79 F C -0.865 175.059 175.800 0.205 0.000 1.056 79 F CA -1.273 56.875 58.000 0.246 0.000 0.964 79 F CB 1.911 40.968 39.000 0.096 0.000 1.258 79 F HN 0.611 nan 8.300 nan 0.000 0.484 80 L N 1.649 122.847 121.223 -0.042 0.000 2.385 80 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 80 L C -1.131 175.555 176.870 -0.306 0.000 0.990 80 L CA -0.199 54.369 54.840 -0.453 0.000 0.821 80 L CB 1.879 43.061 42.059 -1.462 0.000 1.279 80 L HN 0.735 nan 8.230 nan 0.000 0.412 81 Q N 4.092 123.760 119.800 -0.219 0.000 2.372 81 Q HA 0.873 5.213 4.340 -0.000 0.000 0.273 81 Q C -1.867 174.011 176.000 -0.204 0.000 1.078 81 Q CA -0.700 54.988 55.803 -0.192 0.000 0.806 81 Q CB 2.534 31.198 28.738 -0.123 0.000 1.332 81 Q HN 0.836 nan 8.270 nan 0.000 0.435 82 V N -1.090 118.815 119.914 -0.015 0.000 3.002 82 V HA 0.613 4.733 4.120 -0.000 0.000 0.259 82 V C -0.947 175.160 176.094 0.021 0.000 1.748 82 V CA -0.289 62.014 62.300 0.005 0.000 0.954 82 V CB 0.843 32.662 31.823 -0.007 0.000 1.323 82 V HN 0.944 nan 8.190 nan 0.000 0.458 83 T N -1.496 113.084 114.554 0.043 0.000 2.858 83 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 83 T C 1.277 176.019 174.700 0.070 0.000 1.052 83 T CA 0.162 62.289 62.100 0.045 0.000 1.009 83 T CB 1.436 70.327 68.868 0.038 0.000 1.241 83 T HN 2.148 nan 8.240 nan 0.000 0.542 84 T N -1.580 113.014 114.554 0.067 0.000 2.897 84 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 84 T C 1.224 175.991 174.700 0.111 0.000 1.084 84 T CA 1.500 63.652 62.100 0.088 0.000 1.123 84 T CB -0.754 68.157 68.868 0.070 0.000 0.865 84 T HN 0.775 nan 8.240 nan 0.000 0.496 85 E N 1.041 121.300 120.200 0.098 0.000 2.482 85 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 85 E C 1.147 177.884 176.600 0.229 0.000 1.047 85 E CA 0.535 57.001 56.400 0.110 0.000 0.869 85 E CB 0.055 29.783 29.700 0.047 0.000 0.836 85 E HN 0.575 nan 8.360 nan 0.000 0.520 86 D N 0.433 120.967 120.400 0.224 0.000 2.349 86 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 86 D C -0.090 176.395 176.300 0.308 0.000 1.063 86 D CA 0.314 54.491 54.000 0.295 0.000 0.847 86 D CB 0.395 41.317 40.800 0.203 0.000 0.933 86 D HN -0.034 nan 8.370 nan 0.000 0.513 87 T N 1.612 116.322 114.554 0.261 0.000 2.817 87 T HA 0.439 4.789 4.350 -0.000 0.000 0.295 87 T C 0.239 175.067 174.700 0.213 0.000 0.958 87 T CA 0.058 62.294 62.100 0.225 0.000 1.157 87 T CB 0.866 69.849 68.868 0.192 0.000 0.898 87 T HN 0.157 nan 8.240 nan 0.000 0.536 88 A N 3.368 126.279 122.820 0.153 0.000 2.483 88 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 88 A C -0.492 177.051 177.584 -0.068 0.000 1.077 88 A CA -1.013 50.978 52.037 -0.077 0.000 0.633 88 A CB 0.743 19.413 19.000 -0.550 0.000 1.318 88 A HN 0.520 nan 8.150 nan 0.000 0.455 89 T N 1.368 115.792 114.554 -0.215 0.000 2.744 89 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 89 T C -1.309 173.171 174.700 -0.367 0.000 0.957 89 T CA 0.509 62.486 62.100 -0.206 0.000 1.002 89 T CB -0.100 68.621 68.868 -0.244 0.000 0.919 89 T HN 0.322 nan 8.240 nan 0.000 0.468 90 Y N 2.483 122.650 120.300 -0.222 0.000 2.328 90 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 90 Y C -0.310 175.588 175.900 -0.003 0.000 1.008 90 Y CA -0.971 57.103 58.100 -0.044 0.000 1.129 90 Y CB 0.784 39.239 38.460 -0.008 0.000 1.185 90 Y HN 0.574 nan 8.280 nan 0.000 0.476 91 Y N 1.596 122.127 120.300 0.385 0.000 2.468 91 Y HA 0.580 5.130 4.550 -0.000 0.000 0.342 91 Y C -0.066 175.899 175.900 0.109 0.000 1.021 91 Y CA -1.404 56.871 58.100 0.292 0.000 1.079 91 Y CB 1.482 40.152 38.460 0.350 0.000 1.226 91 Y HN 0.676 nan 8.280 nan 0.000 0.460 92 c N 0.772 119.345 118.600 -0.045 0.000 2.411 92 c HA 1.031 5.601 4.570 -0.000 0.000 0.330 92 c C -0.143 173.778 174.090 -0.283 0.000 1.224 92 c CA -0.798 55.203 56.329 -0.547 0.000 1.770 92 c CB 0.177 41.984 42.510 -1.172 0.000 2.297 92 c HN 1.022 nan 8.230 nan 0.000 0.507 93 A N 1.921 124.524 122.820 -0.360 0.000 2.587 93 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 93 A C -0.758 176.581 177.584 -0.409 0.000 1.087 93 A CA -0.179 51.561 52.037 -0.494 0.000 0.692 93 A CB 1.637 19.915 19.000 -1.204 0.000 1.291 93 A HN 1.506 nan 8.150 nan 0.000 0.407 94 S N 0.054 115.568 115.700 -0.309 0.000 2.557 94 S HA 0.878 5.348 4.470 -0.000 0.000 0.291 94 S C -1.257 173.245 174.600 -0.162 0.000 1.116 94 S CA -0.328 57.706 58.200 -0.278 0.000 0.992 94 S CB 0.723 63.947 63.200 0.041 0.000 1.028 94 S HN 1.708 nan 8.310 nan 0.000 0.484 95 Y N 1.494 121.767 120.300 -0.044 0.000 2.852 95 Y HA 0.572 5.122 4.550 -0.000 0.000 0.350 95 Y C -0.637 175.243 175.900 -0.034 0.000 1.272 95 Y CA -0.825 57.236 58.100 -0.065 0.000 1.086 95 Y CB 0.067 38.484 38.460 -0.072 0.000 1.408 95 Y HN 0.473 nan 8.280 nan 0.000 0.447 96 D N -2.215 118.348 120.400 0.272 0.000 2.516 96 D HA 0.156 4.796 4.640 -0.000 0.000 0.241 96 D C 0.118 176.595 176.300 0.295 0.000 1.246 96 D CA 0.501 54.642 54.000 0.234 0.000 0.808 96 D CB 0.282 41.146 40.800 0.106 0.000 1.147 96 D HN 0.575 nan 8.370 nan 0.000 0.527 97 D N -0.755 119.773 120.400 0.214 0.000 2.495 97 D HA -0.245 4.395 4.640 -0.000 0.000 0.175 97 D C 0.488 176.910 176.300 0.204 0.000 1.040 97 D CA 1.832 55.927 54.000 0.158 0.000 1.049 97 D CB -1.334 39.567 40.800 0.169 0.000 1.105 97 D HN 0.592 nan 8.370 nan 0.000 0.457 98 Y N -2.044 118.283 120.300 0.046 0.000 2.563 98 Y HA 0.570 5.120 4.550 -0.000 0.000 0.250 98 Y C 1.195 177.118 175.900 0.038 0.000 1.126 98 Y CA 0.282 58.400 58.100 0.029 0.000 1.231 98 Y CB 0.267 38.740 38.460 0.023 0.000 1.288 98 Y HN -0.098 nan 8.280 nan 0.000 0.537 99 T N -0.339 114.035 114.554 -0.300 0.000 1.744 99 T HA 0.254 4.604 4.350 -0.000 0.000 0.186 99 T C -1.046 173.596 174.700 -0.097 0.000 0.723 99 T CA 0.204 62.175 62.100 -0.215 0.000 1.264 99 T CB 0.018 68.712 68.868 -0.290 0.000 3.334 99 T HN 0.133 nan 8.240 nan 0.000 0.421 100 F N 1.824 121.617 119.950 -0.262 0.000 2.005 100 F HA -0.092 4.435 4.527 -0.000 0.000 0.306 100 F C -0.436 175.119 175.800 -0.408 0.000 1.080 100 F CA 0.765 58.534 58.000 -0.385 0.000 1.039 100 F CB -0.641 37.987 39.000 -0.619 0.000 1.583 100 F HN 0.495 nan 8.300 nan 0.000 0.741 101 T N 6.291 120.364 114.554 -0.803 0.000 3.237 101 T HA 0.657 5.006 4.350 -0.000 0.000 0.319 101 T C -1.665 172.530 174.700 -0.841 0.000 1.037 101 T CA -0.437 61.357 62.100 -0.509 0.000 1.048 101 T CB 0.483 69.228 68.868 -0.205 0.000 1.081 101 T HN 0.553 nan 8.240 nan 0.000 0.455 102 Y N 2.520 122.680 120.300 -0.235 0.000 2.470 102 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 102 Y C -0.977 174.947 175.900 0.040 0.000 1.021 102 Y CA -0.939 57.086 58.100 -0.125 0.000 1.025 102 Y CB 1.603 39.872 38.460 -0.320 0.000 1.266 102 Y HN 0.631 nan 8.280 nan 0.000 0.448 103 W N 1.127 122.464 121.300 0.061 0.000 2.761 103 W HA 0.710 5.370 4.660 -0.000 0.000 0.340 103 W C 0.466 177.038 176.519 0.089 0.000 1.072 103 W CA -0.944 56.435 57.345 0.057 0.000 1.215 103 W CB 1.690 31.134 29.460 -0.026 0.000 1.420 103 W HN 0.695 nan 8.180 nan 0.000 0.519 104 G N 0.272 109.273 108.800 0.334 0.000 2.588 104 G HA2 0.097 4.057 3.960 -0.000 0.000 0.278 104 G HA3 0.097 4.057 3.960 -0.000 0.000 0.278 104 G C 0.324 175.440 174.900 0.361 0.000 1.307 104 G CA -0.309 44.947 45.100 0.261 0.000 1.016 104 G HN 0.594 nan 8.290 nan 0.000 0.503 105 Q N -1.066 118.884 119.800 0.251 0.000 2.331 105 Q HA 0.305 4.645 4.340 -0.000 0.000 0.203 105 Q C 1.044 177.186 176.000 0.238 0.000 0.944 105 Q CA 0.821 56.760 55.803 0.227 0.000 0.892 105 Q CB -0.140 28.669 28.738 0.118 0.000 0.983 105 Q HN 1.261 nan 8.270 nan 0.000 0.482 106 G N 0.091 108.982 108.800 0.152 0.000 2.721 106 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.686 106 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.686 106 G C -0.757 174.061 174.900 -0.137 0.000 1.236 106 G CA -0.130 44.807 45.100 -0.271 0.000 0.786 106 G HN 0.159 nan 8.290 nan 0.000 0.616 107 T N 0.828 115.307 114.554 -0.124 0.000 2.916 107 T HA 0.567 4.917 4.350 -0.000 0.000 0.298 107 T C -0.346 174.342 174.700 -0.021 0.000 1.031 107 T CA -0.437 61.638 62.100 -0.041 0.000 0.993 107 T CB 1.246 70.118 68.868 0.008 0.000 1.045 107 T HN 1.467 nan 8.240 nan 0.000 0.454 108 L N 6.021 127.226 121.223 -0.030 0.000 2.331 108 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 108 L C -0.958 175.918 176.870 0.010 0.000 1.106 108 L CA 0.114 54.953 54.840 -0.003 0.000 0.824 108 L CB 0.946 42.986 42.059 -0.032 0.000 1.142 108 L HN 0.461 nan 8.230 nan 0.000 0.443 109 V N 4.279 124.237 119.914 0.074 0.000 2.483 109 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 109 V C -0.182 175.951 176.094 0.065 0.000 1.027 109 V CA -0.524 61.787 62.300 0.020 0.000 0.855 109 V CB 1.857 33.627 31.823 -0.089 0.000 0.995 109 V HN 0.857 nan 8.190 nan 0.000 0.424 110 T N 4.371 118.941 114.554 0.027 0.000 2.797 110 T HA 0.556 4.906 4.350 -0.000 0.000 0.279 110 T C -0.348 174.405 174.700 0.089 0.000 0.991 110 T CA -0.397 61.744 62.100 0.069 0.000 0.979 110 T CB 1.696 70.576 68.868 0.019 0.000 0.943 110 T HN 0.318 nan 8.240 nan 0.000 0.444 111 V N 3.304 123.290 119.914 0.120 0.000 2.347 111 V HA 0.759 4.879 4.120 -0.000 0.000 0.280 111 V C 0.095 176.273 176.094 0.141 0.000 1.021 111 V CA -0.266 62.097 62.300 0.105 0.000 0.847 111 V CB 1.087 32.963 31.823 0.087 0.000 0.990 111 V HN 0.963 nan 8.190 nan 0.000 0.444 112 S N 3.532 119.322 115.700 0.151 0.000 2.587 112 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 112 S C 0.381 175.041 174.600 0.099 0.000 1.154 112 S CA 0.308 58.598 58.200 0.150 0.000 0.824 112 S CB 1.920 65.295 63.200 0.291 0.000 1.118 112 S HN 0.893 nan 8.310 nan 0.000 0.462 113 A N 1.116 123.957 122.820 0.034 0.000 2.267 113 A HA 0.745 5.065 4.320 -0.000 0.000 0.213 113 A C 1.088 178.657 177.584 -0.026 0.000 1.192 113 A CA 0.674 52.717 52.037 0.009 0.000 0.851 113 A CB -0.746 18.247 19.000 -0.011 0.000 0.881 113 A HN 1.391 nan 8.150 nan 0.000 0.494 114 A N 0.381 123.141 122.820 -0.099 0.000 2.448 114 A HA 0.402 4.722 4.320 -0.000 0.000 0.239 114 A C 0.459 178.004 177.584 -0.066 0.000 1.080 114 A CA 0.083 51.968 52.037 -0.253 0.000 0.779 114 A CB 0.091 18.607 19.000 -0.807 0.000 1.026 114 A HN 0.445 nan 8.150 nan 0.000 0.499 115 K N 0.189 120.557 120.400 -0.053 0.000 2.098 115 K HA 0.379 4.699 4.320 -0.000 0.000 0.258 115 K C -0.425 176.312 176.600 0.228 0.000 0.973 115 K CA -0.386 55.952 56.287 0.085 0.000 0.898 115 K CB 0.871 33.396 32.500 0.041 0.000 1.057 115 K HN 0.656 nan 8.250 nan 0.000 0.447 116 T N 2.414 117.122 114.554 0.256 0.000 2.902 116 T HA 0.078 4.428 4.350 -0.000 0.000 0.301 116 T C -0.599 174.260 174.700 0.265 0.000 1.012 116 T CA 0.364 62.651 62.100 0.313 0.000 1.151 116 T CB 0.485 69.468 68.868 0.192 0.000 0.946 116 T HN 0.500 nan 8.240 nan 0.000 0.542 117 T N 6.643 121.401 114.554 0.338 0.000 2.879 117 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 117 T C -2.546 172.295 174.700 0.236 0.000 0.993 117 T CA -1.199 61.042 62.100 0.236 0.000 0.975 117 T CB 1.943 70.922 68.868 0.185 0.000 0.981 117 T HN 0.341 nan 8.240 nan 0.000 0.439 118 P HA 0.294 nan 4.420 nan 0.000 0.274 118 P C -2.727 174.588 177.300 0.025 0.000 1.231 118 P CA -1.505 61.665 63.100 0.116 0.000 0.790 118 P CB 0.107 31.862 31.700 0.092 0.000 0.951 119 P HA 0.171 nan 4.420 nan 0.000 0.278 119 P C -0.569 176.656 177.300 -0.125 0.000 1.258 119 P CA -0.301 62.760 63.100 -0.065 0.000 0.811 119 P CB 0.754 32.321 31.700 -0.222 0.000 1.063 120 S N 0.119 115.706 115.700 -0.187 0.000 2.451 120 S HA 0.400 4.870 4.470 -0.000 0.000 0.301 120 S C -0.243 173.969 174.600 -0.648 0.000 1.116 120 S CA -0.586 57.362 58.200 -0.421 0.000 1.093 120 S CB 0.805 63.729 63.200 -0.460 0.000 1.017 120 S HN 0.188 nan 8.310 nan 0.000 0.482 121 V N 4.753 124.288 119.914 -0.632 0.000 2.357 121 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 121 V C -1.157 174.653 176.094 -0.474 0.000 1.018 121 V CA -0.577 61.439 62.300 -0.474 0.000 0.841 121 V CB 0.417 32.088 31.823 -0.254 0.000 0.991 121 V HN 0.714 nan 8.190 nan 0.000 0.437 122 F N 6.378 126.339 119.950 0.018 0.000 2.458 122 F HA 0.609 5.136 4.527 -0.000 0.000 0.336 122 F C -2.061 173.764 175.800 0.042 0.000 1.114 122 F CA -3.115 54.902 58.000 0.029 0.000 0.987 122 F CB 1.865 40.886 39.000 0.036 0.000 1.130 122 F HN 0.284 nan 8.300 nan 0.000 0.458 123 P HA 0.271 nan 4.420 nan 0.000 0.280 123 P C -1.010 176.394 177.300 0.173 0.000 1.244 123 P CA -0.169 63.035 63.100 0.175 0.000 0.784 123 P CB 1.488 33.271 31.700 0.138 0.000 0.913 124 L N 2.692 124.025 121.223 0.182 0.000 2.301 124 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 124 L C 0.410 177.355 176.870 0.125 0.000 1.022 124 L CA -0.598 54.331 54.840 0.148 0.000 0.854 124 L CB 1.290 43.447 42.059 0.164 0.000 1.226 124 L HN 0.399 nan 8.230 nan 0.000 0.429 125 A N 4.611 127.486 122.820 0.090 0.000 2.356 125 A HA 0.906 5.226 4.320 -0.000 0.000 0.323 125 A C -2.547 175.066 177.584 0.048 0.000 1.119 125 A CA -1.685 50.394 52.037 0.070 0.000 0.790 125 A CB 0.928 19.967 19.000 0.065 0.000 1.273 125 A HN 0.422 nan 8.150 nan 0.000 0.452 126 P HA 0.165 nan 4.420 nan 0.000 0.264 126 P C 0.731 178.044 177.300 0.022 0.000 1.179 126 P CA 0.794 63.910 63.100 0.026 0.000 0.763 126 P CB 0.744 32.456 31.700 0.020 0.000 0.806 127 G N 0.756 109.566 108.800 0.017 0.000 3.348 127 G HA2 0.010 3.970 3.960 -0.000 0.000 0.180 127 G HA3 0.010 3.970 3.960 -0.000 0.000 0.180 127 G C 0.070 174.975 174.900 0.010 0.000 1.915 127 G CA -0.344 44.764 45.100 0.013 0.000 0.937 127 G HN 0.452 nan 8.290 nan 0.000 0.564 128 S N 1.385 117.089 115.700 0.007 0.000 3.797 128 S HA 0.509 4.979 4.470 -0.000 0.000 0.187 128 S C 0.120 174.723 174.600 0.006 0.000 1.165 128 S CA 0.460 58.663 58.200 0.005 0.000 1.013 128 S CB -1.039 62.163 63.200 0.004 0.000 1.456 128 S HN 0.998 nan 8.310 nan 0.000 0.442 129 A N 0.665 123.490 122.820 0.007 0.000 2.590 129 A HA 0.800 5.120 4.320 -0.000 0.000 0.294 129 A C -0.670 176.919 177.584 0.008 0.000 1.046 129 A CA -0.443 51.598 52.037 0.007 0.000 0.684 129 A CB 0.409 19.413 19.000 0.007 0.000 1.279 129 A HN 0.570 nan 8.150 nan 0.000 0.415 134 T N -1.133 113.422 114.554 0.002 0.000 3.081 134 T HA 0.111 4.461 4.350 -0.000 0.000 0.255 134 T C 0.716 175.417 174.700 0.000 0.000 1.113 134 T CA 0.426 62.527 62.100 0.001 0.000 1.082 134 T CB 0.069 68.938 68.868 0.002 0.000 0.939 134 T HN 0.401 nan 8.240 nan 0.000 0.506 135 N N 1.167 119.867 118.700 0.000 0.000 2.267 135 N HA 0.070 4.810 4.740 -0.000 0.000 0.269 135 N C 1.481 176.990 175.510 -0.003 0.000 1.287 135 N CA 0.313 53.363 53.050 -0.001 0.000 0.916 135 N CB 0.242 38.729 38.487 -0.000 0.000 1.052 135 N HN 0.192 nan 8.380 nan 0.000 0.496 136 S N -1.093 114.605 115.700 -0.004 0.000 2.497 136 S HA 0.219 4.688 4.470 -0.000 0.000 0.221 136 S C 0.427 175.021 174.600 -0.010 0.000 1.037 136 S CA 0.169 58.365 58.200 -0.006 0.000 0.920 136 S CB 0.403 63.599 63.200 -0.006 0.000 0.800 136 S HN 0.294 nan 8.310 nan 0.000 0.505 137 M N 2.128 121.722 119.600 -0.010 0.000 2.508 137 M HA 0.598 5.078 4.480 -0.000 0.000 0.327 137 M C -1.275 175.016 176.300 -0.016 0.000 1.160 137 M CA -0.789 54.502 55.300 -0.016 0.000 0.980 137 M CB 1.769 34.360 32.600 -0.015 0.000 1.693 137 M HN -0.044 nan 8.290 nan 0.000 0.452 138 V N 1.482 121.381 119.914 -0.025 0.000 2.531 138 V HA 0.554 4.674 4.120 -0.000 0.000 0.301 138 V C -0.037 176.034 176.094 -0.039 0.000 1.034 138 V CA -0.782 61.505 62.300 -0.023 0.000 0.865 138 V CB 1.963 33.774 31.823 -0.020 0.000 0.995 138 V HN 0.971 nan 8.190 nan 0.000 0.424 139 T N 4.072 118.611 114.554 -0.025 0.000 2.795 139 T HA 0.856 5.205 4.350 -0.000 0.000 0.282 139 T C -0.624 174.061 174.700 -0.025 0.000 0.980 139 T CA -0.520 61.560 62.100 -0.033 0.000 1.012 139 T CB 1.157 70.029 68.868 0.006 0.000 0.936 139 T HN 0.364 nan 8.240 nan 0.000 0.457 140 L N 1.723 122.903 121.223 -0.070 0.000 2.257 140 L HA 0.982 5.321 4.340 -0.000 0.000 0.257 140 L C 0.554 177.440 176.870 0.027 0.000 1.033 140 L CA -1.198 53.633 54.840 -0.016 0.000 0.835 140 L CB 2.259 44.293 42.059 -0.042 0.000 1.398 140 L HN 1.023 nan 8.230 nan 0.000 0.429 141 G N -0.910 108.027 108.800 0.230 0.000 2.559 141 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 141 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 141 G C -2.333 172.864 174.900 0.495 0.000 1.424 141 G CA -0.350 45.009 45.100 0.432 0.000 0.786 141 G HN 0.583 nan 8.290 nan 0.000 0.485 142 c N -0.255 118.607 118.600 0.438 0.000 2.547 142 c HA 0.728 5.298 4.570 -0.000 0.000 0.313 142 c C -0.592 173.604 174.090 0.178 0.000 1.191 142 c CA -0.579 55.873 56.329 0.204 0.000 1.474 142 c CB 0.916 43.400 42.510 -0.043 0.000 2.081 142 c HN 0.790 nan 8.230 nan 0.000 0.476 143 L N 4.825 126.145 121.223 0.161 0.000 2.280 143 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 143 L C -0.639 176.284 176.870 0.088 0.000 1.023 143 L CA 0.139 55.082 54.840 0.173 0.000 0.819 143 L CB 1.276 43.488 42.059 0.255 0.000 1.212 143 L HN 0.497 nan 8.230 nan 0.000 0.420 144 V N 5.810 125.774 119.914 0.083 0.000 2.294 144 V HA 0.439 4.559 4.120 -0.000 0.000 0.272 144 V C 0.065 176.261 176.094 0.169 0.000 1.027 144 V CA -0.611 61.705 62.300 0.028 0.000 0.823 144 V CB 0.699 32.506 31.823 -0.027 0.000 1.030 144 V HN 0.735 nan 8.190 nan 0.000 0.457 145 K N 3.044 123.508 120.400 0.106 0.000 2.259 145 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 145 K C 0.744 177.435 176.600 0.151 0.000 0.936 145 K CA 0.094 56.483 56.287 0.170 0.000 0.810 145 K CB 1.724 34.354 32.500 0.217 0.000 1.143 145 K HN 0.858 nan 8.250 nan 0.000 0.427 146 G N 3.024 111.896 108.800 0.121 0.000 2.225 146 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 146 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 146 G C -0.689 174.276 174.900 0.109 0.000 1.060 146 G CA 0.966 46.111 45.100 0.074 0.000 0.833 146 G HN 0.643 nan 8.290 nan 0.000 0.498 147 Y N -2.220 118.109 120.300 0.048 0.000 2.602 147 Y HA 0.898 5.448 4.550 -0.000 0.000 0.330 147 Y C -0.389 175.665 175.900 0.258 0.000 1.114 147 Y CA -3.134 54.965 58.100 -0.000 0.000 1.182 147 Y CB 1.424 39.685 38.460 -0.332 0.000 1.305 147 Y HN 0.521 nan 8.280 nan 0.000 0.502 148 F N 2.224 122.308 119.950 0.223 0.000 2.680 148 F HA 0.548 5.075 4.527 -0.000 0.000 0.315 148 F C -3.134 172.923 175.800 0.430 0.000 1.099 148 F CA -1.773 56.406 58.000 0.298 0.000 1.033 148 F CB 2.101 41.181 39.000 0.133 0.000 1.285 148 F HN 0.477 nan 8.300 nan 0.000 0.457 149 P HA 0.285 nan 4.420 nan 0.000 0.314 149 P C -1.036 176.260 177.300 -0.008 0.000 1.306 149 P CA -0.301 62.393 63.100 -0.677 0.000 0.782 149 P CB 1.427 32.626 31.700 -0.835 0.000 1.337 150 E N 0.215 120.277 120.200 -0.230 0.000 2.374 150 E HA 0.258 4.608 4.350 -0.000 0.000 0.260 150 E C -1.767 174.795 176.600 -0.063 0.000 1.101 150 E CA -0.974 55.333 56.400 -0.154 0.000 0.907 150 E CB 0.032 29.491 29.700 -0.401 0.000 1.014 150 E HN 0.433 nan 8.360 nan 0.000 0.427 151 P HA 0.348 nan 4.420 nan 0.000 0.293 151 P C -0.951 176.358 177.300 0.015 0.000 1.305 151 P CA -0.582 62.510 63.100 -0.012 0.000 0.874 151 P CB 1.474 33.147 31.700 -0.045 0.000 1.288 152 V N -4.133 115.731 119.914 -0.083 0.000 3.001 152 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 152 V C -0.546 175.475 176.094 -0.121 0.000 1.099 152 V CA -0.578 61.619 62.300 -0.172 0.000 0.989 152 V CB 1.482 33.008 31.823 -0.496 0.000 1.040 152 V HN 0.516 nan 8.190 nan 0.000 0.434 153 T N 2.018 116.501 114.554 -0.119 0.000 2.841 153 T HA 0.782 5.132 4.350 -0.000 0.000 0.283 153 T C -0.416 174.211 174.700 -0.122 0.000 1.000 153 T CA -0.326 61.718 62.100 -0.094 0.000 0.977 153 T CB 1.629 70.453 68.868 -0.074 0.000 0.979 153 T HN 0.759 nan 8.240 nan 0.000 0.446 163 S N -0.563 115.156 115.700 0.031 0.000 3.445 163 S HA -0.177 4.293 4.470 -0.000 0.000 0.319 163 S C 1.303 175.915 174.600 0.020 0.000 1.209 163 S CA 1.970 60.175 58.200 0.009 0.000 0.934 163 S CB -1.301 61.903 63.200 0.007 0.000 0.999 163 S HN 1.153 nan 8.310 nan 0.000 0.582 164 G N -0.917 107.910 108.800 0.045 0.000 2.213 164 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 164 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 164 G C 0.830 175.759 174.900 0.048 0.000 0.992 164 G CA 0.659 45.787 45.100 0.046 0.000 0.632 164 G HN 0.828 nan 8.290 nan 0.000 0.511 165 S N -0.590 115.139 115.700 0.048 0.000 2.402 165 S HA 0.130 4.600 4.470 -0.000 0.000 0.229 165 S C 0.913 175.536 174.600 0.039 0.000 1.021 165 S CA 1.037 59.259 58.200 0.037 0.000 0.974 165 S CB 0.047 63.267 63.200 0.033 0.000 0.800 165 S HN 0.583 nan 8.310 nan 0.000 0.484 166 L N 2.641 123.904 121.223 0.068 0.000 2.268 166 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 166 L C 0.760 177.661 176.870 0.051 0.000 1.064 166 L CA -0.000 54.870 54.840 0.050 0.000 0.824 166 L CB 0.523 42.630 42.059 0.081 0.000 1.202 166 L HN 0.123 nan 8.230 nan 0.000 0.433 167 S N 0.230 115.932 115.700 0.003 0.000 2.631 167 S HA 0.179 4.649 4.470 -0.000 0.000 0.246 167 S C 0.524 175.089 174.600 -0.059 0.000 1.068 167 S CA 0.206 58.403 58.200 -0.006 0.000 0.995 167 S CB -0.068 63.133 63.200 0.003 0.000 0.944 167 S HN 0.591 nan 8.310 nan 0.000 0.529 168 S N 1.266 116.921 115.700 -0.075 0.000 2.562 168 S HA 0.719 5.189 4.470 -0.000 0.000 0.275 168 S C 0.764 175.268 174.600 -0.159 0.000 1.281 168 S CA -0.026 58.113 58.200 -0.102 0.000 1.045 168 S CB 0.520 63.676 63.200 -0.073 0.000 0.962 168 S HN 1.736 nan 8.310 nan 0.000 0.503 172 H N 1.137 120.134 119.070 -0.121 0.000 2.906 172 H HA 0.610 5.166 4.556 -0.000 0.000 0.324 172 H C -0.645 174.445 175.328 -0.397 0.000 0.973 172 H CA -0.404 55.460 56.048 -0.307 0.000 1.321 172 H CB 1.911 31.445 29.762 -0.381 0.000 1.535 172 H HN 0.585 nan 8.280 nan 0.000 0.518 173 T N 4.490 118.905 114.554 -0.232 0.000 2.756 173 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 173 T C -0.302 174.246 174.700 -0.253 0.000 0.985 173 T CA -0.618 61.411 62.100 -0.119 0.000 0.955 173 T CB 0.134 69.016 68.868 0.023 0.000 0.930 173 T HN 0.219 nan 8.240 nan 0.000 0.451 174 F N 3.574 123.598 119.950 0.125 0.000 2.375 174 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 174 F C -1.773 174.081 175.800 0.090 0.000 1.104 174 F CA -2.599 55.459 58.000 0.097 0.000 1.149 174 F CB 0.026 39.080 39.000 0.091 0.000 1.190 174 F HN 0.321 nan 8.300 nan 0.000 0.533 175 P HA 0.133 nan 4.420 nan 0.000 0.268 175 P C -0.813 176.600 177.300 0.188 0.000 1.205 175 P CA -0.210 62.988 63.100 0.164 0.000 0.771 175 P CB 0.493 32.276 31.700 0.137 0.000 0.858 176 A N 2.869 125.784 122.820 0.158 0.000 2.445 176 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 176 A C -0.220 177.506 177.584 0.237 0.000 1.075 176 A CA -0.046 52.111 52.037 0.199 0.000 0.777 176 A CB 0.070 19.146 19.000 0.128 0.000 1.013 176 A HN 0.383 nan 8.150 nan 0.000 0.493 177 V N 2.940 123.003 119.914 0.248 0.000 2.495 177 V HA 0.364 4.483 4.120 -0.000 0.000 0.298 177 V C -0.321 175.867 176.094 0.155 0.000 1.031 177 V CA -0.590 61.823 62.300 0.188 0.000 0.871 177 V CB 1.326 33.214 31.823 0.108 0.000 0.988 177 V HN 0.836 nan 8.190 nan 0.000 0.432 178 L N 4.170 125.428 121.223 0.057 0.000 2.350 178 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 178 L C -0.278 176.501 176.870 -0.151 0.000 1.099 178 L CA 0.680 55.377 54.840 -0.239 0.000 0.808 178 L CB 1.095 42.943 42.059 -0.351 0.000 1.149 178 L HN 0.826 nan 8.230 nan 0.000 0.442 179 Q N 3.642 123.328 119.800 -0.191 0.000 2.418 179 Q HA 0.439 4.779 4.340 -0.000 0.000 0.240 179 Q C -1.173 174.749 176.000 -0.131 0.000 0.859 179 Q CA -0.205 55.528 55.803 -0.118 0.000 0.916 179 Q CB 1.401 30.100 28.738 -0.064 0.000 1.448 179 Q HN 1.008 nan 8.270 nan 0.000 0.439 184 L N 0.548 121.600 121.223 -0.285 0.000 2.409 184 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 184 L C -1.045 175.626 176.870 -0.332 0.000 0.992 184 L CA -1.032 53.686 54.840 -0.205 0.000 0.817 184 L CB 1.717 43.710 42.059 -0.109 0.000 1.350 184 L HN -0.145 nan 8.230 nan 0.000 0.411 185 Y N 0.129 120.234 120.300 -0.326 0.000 2.419 185 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 185 Y C 0.311 175.982 175.900 -0.383 0.000 1.162 185 Y CA -0.367 57.444 58.100 -0.481 0.000 1.174 185 Y CB 2.195 40.084 38.460 -0.952 0.000 1.228 185 Y HN 0.350 nan 8.280 nan 0.000 0.473 186 T N 4.394 118.993 114.554 0.075 0.000 2.928 186 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 186 T C -1.428 173.411 174.700 0.233 0.000 1.000 186 T CA -0.625 61.573 62.100 0.164 0.000 0.989 186 T CB 0.782 69.718 68.868 0.112 0.000 1.005 186 T HN 0.566 nan 8.240 nan 0.000 0.442 187 L N 2.789 124.190 121.223 0.296 0.000 2.350 187 L HA 0.945 5.285 4.340 -0.000 0.000 0.260 187 L C -0.753 176.256 176.870 0.231 0.000 1.015 187 L CA -0.474 54.527 54.840 0.268 0.000 0.821 187 L CB 2.110 44.344 42.059 0.292 0.000 1.370 187 L HN 0.759 nan 8.230 nan 0.000 0.416 188 S N 1.304 117.169 115.700 0.275 0.000 2.627 188 S HA 0.825 5.295 4.470 -0.000 0.000 0.283 188 S C -1.006 173.864 174.600 0.451 0.000 1.127 188 S CA -0.592 57.789 58.200 0.302 0.000 0.863 188 S CB 1.819 65.153 63.200 0.224 0.000 1.121 188 S HN 0.799 nan 8.310 nan 0.000 0.479 189 S N 0.417 116.381 115.700 0.440 0.000 2.541 189 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 189 S C -1.175 173.758 174.600 0.554 0.000 1.133 189 S CA -0.262 58.231 58.200 0.487 0.000 0.876 189 S CB 1.400 64.859 63.200 0.431 0.000 1.105 189 S HN 1.674 nan 8.310 nan 0.000 0.470 190 S N 1.858 117.817 115.700 0.432 0.000 2.570 190 S HA 0.867 5.337 4.470 -0.000 0.000 0.286 190 S C -1.230 173.284 174.600 -0.144 0.000 1.099 190 S CA -0.747 57.586 58.200 0.221 0.000 0.913 190 S CB 1.549 64.930 63.200 0.300 0.000 1.085 190 S HN 1.150 nan 8.310 nan 0.000 0.480 191 V N 1.465 121.110 119.914 -0.447 0.000 2.760 191 V HA 0.730 4.849 4.120 -0.000 0.000 0.309 191 V C -1.152 174.717 176.094 -0.374 0.000 1.077 191 V CA -0.092 61.822 62.300 -0.643 0.000 0.910 191 V CB 2.245 33.252 31.823 -1.361 0.000 1.008 191 V HN 1.138 nan 8.190 nan 0.000 0.424 192 T N 6.223 120.619 114.554 -0.263 0.000 2.770 192 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 192 T C -0.496 174.116 174.700 -0.147 0.000 0.988 192 T CA -0.282 61.725 62.100 -0.155 0.000 0.957 192 T CB 1.264 70.082 68.868 -0.083 0.000 0.930 192 T HN 1.078 nan 8.240 nan 0.000 0.443 193 V N 1.682 121.526 119.914 -0.116 0.000 3.001 193 V HA 0.851 4.971 4.120 -0.000 0.000 0.314 193 V C -2.812 173.249 176.094 -0.055 0.000 1.099 193 V CA -3.184 59.062 62.300 -0.089 0.000 0.989 193 V CB 1.965 33.735 31.823 -0.089 0.000 1.040 193 V HN 0.537 nan 8.190 nan 0.000 0.434 194 P HA 0.204 nan 4.420 nan 0.000 0.272 194 P C 0.626 177.913 177.300 -0.022 0.000 1.223 194 P CA 0.060 63.143 63.100 -0.028 0.000 0.784 194 P CB 1.225 32.911 31.700 -0.023 0.000 0.923 195 S N 0.130 115.821 115.700 -0.015 0.000 2.465 195 S HA -0.062 4.408 4.470 -0.000 0.000 0.241 195 S C 1.057 175.653 174.600 -0.007 0.000 1.000 195 S CA 0.779 58.974 58.200 -0.010 0.000 0.964 195 S CB -0.506 62.691 63.200 -0.006 0.000 0.763 195 S HN 0.537 nan 8.310 nan 0.000 0.512 203 S N 1.107 116.815 115.700 0.013 0.000 2.380 203 S HA -0.073 4.397 4.470 -0.000 0.000 0.217 203 S C 0.829 175.439 174.600 0.016 0.000 1.036 203 S CA 1.145 59.352 58.200 0.013 0.000 1.050 203 S CB -0.254 62.951 63.200 0.009 0.000 1.016 203 S HN 0.437 nan 8.310 nan 0.000 0.419 204 E N 1.155 121.364 120.200 0.015 0.000 2.390 204 E HA 0.224 4.574 4.350 -0.000 0.000 0.261 204 E C -0.499 176.119 176.600 0.029 0.000 1.076 204 E CA -0.032 56.380 56.400 0.019 0.000 0.905 204 E CB 0.475 30.184 29.700 0.016 0.000 0.984 204 E HN 0.155 nan 8.360 nan 0.000 0.427 205 T N 1.429 116.005 114.554 0.036 0.000 2.897 205 T HA 0.278 4.628 4.350 -0.000 0.000 0.294 205 T C -0.429 174.315 174.700 0.073 0.000 1.004 205 T CA -0.484 61.646 62.100 0.050 0.000 1.106 205 T CB 0.705 69.600 68.868 0.046 0.000 0.949 205 T HN 0.087 nan 8.240 nan 0.000 0.520 206 V N 3.775 123.751 119.914 0.103 0.000 2.483 206 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 206 V C -0.065 176.166 176.094 0.229 0.000 1.027 206 V CA -0.716 61.688 62.300 0.172 0.000 0.855 206 V CB 1.986 33.900 31.823 0.151 0.000 0.995 206 V HN 1.007 nan 8.190 nan 0.000 0.424 207 T N 3.373 118.070 114.554 0.237 0.000 2.876 207 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 207 T C -0.341 174.357 174.700 -0.004 0.000 1.014 207 T CA -0.477 61.694 62.100 0.118 0.000 0.986 207 T CB 1.506 70.398 68.868 0.040 0.000 1.021 207 T HN 0.941 nan 8.240 nan 0.000 0.458 208 c N 2.622 121.021 118.600 -0.336 0.000 2.355 208 c HA 0.790 5.360 4.570 -0.000 0.000 0.332 208 c C -0.344 173.465 174.090 -0.468 0.000 1.255 208 c CA -1.102 54.705 56.329 -0.871 0.000 1.792 208 c CB -0.802 40.812 42.510 -1.492 0.000 2.300 208 c HN 0.901 nan 8.230 nan 0.000 0.515 209 N N 1.984 120.436 118.700 -0.414 0.000 2.417 209 N HA 0.557 5.297 4.740 -0.000 0.000 0.274 209 N C -0.732 174.627 175.510 -0.251 0.000 0.987 209 N CA -0.541 52.359 53.050 -0.250 0.000 0.912 209 N CB 1.995 40.385 38.487 -0.162 0.000 1.177 209 N HN 0.870 nan 8.380 nan 0.000 0.490 210 V N 0.643 120.430 119.914 -0.212 0.000 2.555 210 V HA 0.935 5.055 4.120 -0.000 0.000 0.302 210 V C -0.935 175.072 176.094 -0.145 0.000 1.038 210 V CA -0.639 61.543 62.300 -0.196 0.000 0.887 210 V CB 1.151 32.840 31.823 -0.224 0.000 0.991 210 V HN 0.758 nan 8.190 nan 0.000 0.434 211 A N 4.723 127.467 122.820 -0.126 0.000 2.371 211 A HA 0.692 5.012 4.320 -0.000 0.000 0.311 211 A C -0.858 176.697 177.584 -0.049 0.000 1.068 211 A CA -0.565 51.423 52.037 -0.082 0.000 0.744 211 A CB 1.103 20.058 19.000 -0.075 0.000 1.239 211 A HN 1.205 nan 8.150 nan 0.000 0.435 212 H N 4.246 123.225 119.070 -0.151 0.000 2.791 212 H HA 0.277 4.833 4.556 -0.000 0.000 0.272 212 H C -2.290 172.984 175.328 -0.090 0.000 1.188 212 H CA -1.923 54.033 56.048 -0.153 0.000 1.436 212 H CB 1.581 31.244 29.762 -0.164 0.000 1.467 212 H HN 0.371 nan 8.280 nan 0.000 0.500 213 P HA -0.204 nan 4.420 nan 0.000 0.216 213 P C 1.494 178.607 177.300 -0.312 0.000 1.157 213 P CA 2.174 65.139 63.100 -0.225 0.000 0.880 213 P CB 0.184 31.785 31.700 -0.165 0.000 0.791 214 A N -0.165 122.344 122.820 -0.519 0.000 1.958 214 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 214 A C 2.121 179.545 177.584 -0.267 0.000 1.178 214 A CA 2.664 54.458 52.037 -0.407 0.000 0.642 214 A CB -1.499 17.225 19.000 -0.459 0.000 0.816 214 A HN 0.392 nan 8.150 nan 0.000 0.453 215 S N -2.535 112.982 115.700 -0.305 0.000 2.593 215 S HA 0.328 4.798 4.470 -0.000 0.000 0.236 215 S C 0.494 175.080 174.600 -0.024 0.000 0.991 215 S CA 0.733 58.917 58.200 -0.027 0.000 0.963 215 S CB -0.236 63.085 63.200 0.201 0.000 0.865 215 S HN 0.796 nan 8.310 nan 0.000 0.488 216 S N 1.165 116.816 115.700 -0.081 0.000 3.549 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.366 216 S C 0.133 174.721 174.600 -0.020 0.000 1.012 216 S CA 1.023 59.192 58.200 -0.051 0.000 1.141 216 S CB -2.242 60.937 63.200 -0.036 0.000 0.910 216 S HN 0.779 nan 8.310 nan 0.000 0.471 217 T N 1.784 116.338 114.554 0.001 0.000 2.867 217 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 217 T C -0.029 174.661 174.700 -0.016 0.000 1.000 217 T CA -0.509 61.598 62.100 0.012 0.000 1.042 217 T CB 1.652 70.554 68.868 0.055 0.000 0.973 217 T HN 0.335 nan 8.240 nan 0.000 0.465 218 K N 2.196 122.577 120.400 -0.032 0.000 2.615 218 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 218 K C -1.975 174.590 176.600 -0.058 0.000 0.977 218 K CA -0.645 55.611 56.287 -0.051 0.000 0.833 218 K CB 1.763 34.236 32.500 -0.045 0.000 1.208 218 K HN 0.428 nan 8.250 nan 0.000 0.443 219 V N 3.613 123.478 119.914 -0.081 0.000 2.733 219 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 219 V C -1.823 174.208 176.094 -0.105 0.000 1.084 219 V CA -0.560 61.689 62.300 -0.085 0.000 0.905 219 V CB 1.985 33.751 31.823 -0.094 0.000 1.010 219 V HN 0.808 nan 8.190 nan 0.000 0.424 220 D N 4.953 125.302 120.400 -0.085 0.000 2.256 220 D HA 0.452 5.092 4.640 -0.000 0.000 0.240 220 D C -0.776 175.478 176.300 -0.076 0.000 1.062 220 D CA -0.343 53.602 54.000 -0.092 0.000 0.832 220 D CB 2.114 42.876 40.800 -0.063 0.000 1.135 220 D HN 0.466 nan 8.370 nan 0.000 0.484 221 K N 1.811 122.154 120.400 -0.095 0.000 2.394 221 K HA 0.193 4.513 4.320 -0.000 0.000 0.260 221 K C -0.545 176.046 176.600 -0.014 0.000 0.967 221 K CA -0.719 55.538 56.287 -0.050 0.000 0.855 221 K CB 1.218 33.683 32.500 -0.059 0.000 1.101 221 K HN 0.108 nan 8.250 nan 0.000 0.433 222 K N 5.697 126.109 120.400 0.021 0.000 2.249 222 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 222 K C -0.135 176.515 176.600 0.083 0.000 1.033 222 K CA -0.535 55.785 56.287 0.055 0.000 0.946 222 K CB 0.505 33.032 32.500 0.045 0.000 1.005 222 K HN 0.519 nan 8.250 nan 0.000 0.469 227 P HA 0.352 nan 4.420 nan 0.000 0.267 227 P C -0.457 176.861 177.300 0.030 0.000 1.200 227 P CA -0.009 63.110 63.100 0.032 0.000 0.772 227 P CB 0.315 32.031 31.700 0.025 0.000 0.855 228 R N 1.968 122.484 120.500 0.027 0.000 2.531 228 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 228 R C -0.092 176.218 176.300 0.017 0.000 1.070 228 R CA -0.302 55.812 56.100 0.023 0.000 1.112 228 R CB 0.586 30.898 30.300 0.021 0.000 1.049 228 R HN 0.473 nan 8.270 nan 0.000 0.508 229 D N -0.101 120.308 120.400 0.015 0.000 2.999 229 D HA 0.062 4.702 4.640 -0.000 0.000 0.273 229 D C 0.392 176.698 176.300 0.009 0.000 1.485 229 D CA 0.352 54.359 54.000 0.012 0.000 1.101 229 D CB -0.101 40.706 40.800 0.012 0.000 1.109 229 D HN 0.598 nan 8.370 nan 0.000 0.368 230 C N 0.000 119.305 119.300 0.008 0.000 2.653 230 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 230 C CA 0.000 59.021 59.018 0.005 0.000 1.963 230 C CB 0.000 27.742 27.740 0.004 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568