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 1q9o_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVILVESGGG LVQPGGSLRL ScSTSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSAS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcVRDSFGSY DATA SEQUENCE WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.526 176.600 -0.123 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2 V N 2.172 121.896 119.914 -0.317 0.000 2.470 2 V HA 0.260 4.380 4.120 -0.000 0.000 0.276 2 V C -0.089 175.830 176.094 -0.291 0.000 1.040 2 V CA -0.109 61.925 62.300 -0.444 0.000 1.008 2 V CB 0.137 31.203 31.823 -1.261 0.000 0.990 2 V HN 0.445 nan 8.190 nan 0.000 0.477 3 I N 6.516 127.030 120.570 -0.093 0.000 2.498 3 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 3 I C -0.379 175.748 176.117 0.017 0.000 1.032 3 I CA -0.647 60.637 61.300 -0.027 0.000 1.073 3 I CB 1.868 39.858 38.000 -0.016 0.000 1.251 3 I HN 0.425 nan 8.210 nan 0.000 0.426 4 L N 6.059 127.303 121.223 0.035 0.000 2.381 4 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 4 L C -0.783 176.114 176.870 0.045 0.000 0.988 4 L CA -0.853 54.010 54.840 0.037 0.000 0.824 4 L CB 2.428 44.515 42.059 0.047 0.000 1.263 4 L HN 0.170 nan 8.230 nan 0.000 0.410 5 V N 2.165 122.092 119.914 0.022 0.000 2.447 5 V HA 0.319 4.439 4.120 -0.000 0.000 0.292 5 V C -0.445 175.682 176.094 0.055 0.000 1.021 5 V CA -0.678 61.646 62.300 0.040 0.000 0.850 5 V CB 1.858 33.691 31.823 0.017 0.000 1.005 5 V HN 0.689 nan 8.190 nan 0.000 0.426 6 E N 2.711 122.972 120.200 0.102 0.000 2.277 6 E HA 0.774 5.123 4.350 -0.000 0.000 0.274 6 E C -0.008 176.661 176.600 0.116 0.000 1.022 6 E CA -0.236 56.260 56.400 0.160 0.000 0.853 6 E CB 1.678 31.525 29.700 0.245 0.000 1.086 6 E HN 0.854 nan 8.360 nan 0.000 0.397 7 S N -0.279 115.493 115.700 0.120 0.000 2.643 7 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 7 S C 0.526 175.150 174.600 0.039 0.000 1.166 7 S CA -0.452 57.784 58.200 0.060 0.000 0.815 7 S CB 1.382 64.606 63.200 0.040 0.000 1.139 7 S HN 1.035 nan 8.310 nan 0.000 0.472 8 G N -0.576 108.222 108.800 -0.003 0.000 2.176 8 G HA2 0.070 4.030 3.960 -0.000 0.000 0.232 8 G HA3 0.070 4.030 3.960 -0.000 0.000 0.232 8 G C 0.629 175.481 174.900 -0.080 0.000 0.986 8 G CA 0.159 45.235 45.100 -0.039 0.000 0.643 8 G HN 1.545 nan 8.290 nan 0.000 0.522 9 G N -0.716 108.046 108.800 -0.064 0.000 2.528 9 G HA2 0.874 4.833 3.960 -0.000 0.000 0.289 9 G HA3 0.874 4.833 3.960 -0.000 0.000 0.289 9 G C 0.555 175.410 174.900 -0.074 0.000 1.192 9 G CA 0.740 45.790 45.100 -0.083 0.000 0.921 9 G HN 1.747 nan 8.290 nan 0.000 0.512 10 G N -1.323 107.433 108.800 -0.075 0.000 2.350 10 G HA2 0.429 4.388 3.960 -0.000 0.000 0.276 10 G HA3 0.429 4.388 3.960 -0.000 0.000 0.276 10 G C -1.491 173.373 174.900 -0.061 0.000 1.313 10 G CA -0.427 44.629 45.100 -0.074 0.000 0.903 10 G HN 1.216 nan 8.290 nan 0.000 0.490 11 L N 0.393 121.586 121.223 -0.050 0.000 2.380 11 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 11 L C 0.168 177.037 176.870 -0.001 0.000 1.138 11 L CA -0.309 54.523 54.840 -0.012 0.000 0.832 11 L CB 1.242 43.315 42.059 0.024 0.000 1.124 11 L HN 1.204 nan 8.230 nan 0.000 0.454 12 V N 5.165 125.088 119.914 0.016 0.000 3.012 12 V HA 0.465 4.584 4.120 -0.000 0.000 0.307 12 V C -0.820 175.294 176.094 0.034 0.000 1.166 12 V CA -0.610 61.693 62.300 0.005 0.000 0.974 12 V CB 2.403 34.206 31.823 -0.033 0.000 1.040 12 V HN 0.917 nan 8.190 nan 0.000 0.428 13 Q N 5.414 125.230 119.800 0.026 0.000 2.221 13 Q HA 0.453 4.793 4.340 -0.000 0.000 0.242 13 Q C -2.455 173.561 176.000 0.027 0.000 0.940 13 Q CA -1.891 53.934 55.803 0.036 0.000 0.896 13 Q CB 1.255 30.009 28.738 0.028 0.000 1.226 13 Q HN 0.574 nan 8.270 nan 0.000 0.463 14 P HA -0.122 nan 4.420 nan 0.000 0.264 14 P C 0.477 177.788 177.300 0.017 0.000 1.183 14 P CA 1.119 64.237 63.100 0.029 0.000 0.763 14 P CB 0.450 32.168 31.700 0.030 0.000 0.807 15 G N 1.682 110.492 108.800 0.016 0.000 2.225 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.254 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.254 15 G C 0.572 175.469 174.900 -0.004 0.000 0.988 15 G CA 0.063 45.167 45.100 0.007 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.527 16 G N -0.240 108.555 108.800 -0.008 0.000 2.553 16 G HA2 0.727 4.686 3.960 -0.000 0.000 0.278 16 G HA3 0.727 4.686 3.960 -0.000 0.000 0.278 16 G C 0.309 175.181 174.900 -0.046 0.000 1.349 16 G CA 1.016 46.101 45.100 -0.025 0.000 1.037 16 G HN 1.796 nan 8.290 nan 0.000 0.508 17 S N -2.001 113.655 115.700 -0.073 0.000 2.607 17 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 17 S C -1.149 173.360 174.600 -0.150 0.000 1.148 17 S CA -0.827 57.302 58.200 -0.118 0.000 0.833 17 S CB 1.863 64.997 63.200 -0.110 0.000 1.130 17 S HN 0.602 nan 8.310 nan 0.000 0.470 18 L N 0.396 121.487 121.223 -0.220 0.000 2.518 18 L HA 0.646 4.986 4.340 -0.000 0.000 0.257 18 L C -0.756 175.941 176.870 -0.287 0.000 0.980 18 L CA -0.674 54.024 54.840 -0.235 0.000 0.837 18 L CB 2.553 44.451 42.059 -0.268 0.000 1.410 18 L HN 0.832 nan 8.230 nan 0.000 0.410 19 R N 2.010 122.369 120.500 -0.235 0.000 2.388 19 R HA 0.573 4.913 4.340 -0.000 0.000 0.314 19 R C -1.634 174.560 176.300 -0.178 0.000 0.959 19 R CA -0.744 55.219 56.100 -0.228 0.000 0.851 19 R CB 1.252 31.438 30.300 -0.189 0.000 1.168 19 R HN 0.375 nan 8.270 nan 0.000 0.472 20 L N 2.094 123.166 121.223 -0.252 0.000 2.375 20 L HA 0.422 4.761 4.340 -0.000 0.000 0.271 20 L C -0.159 176.777 176.870 0.109 0.000 1.107 20 L CA 0.355 55.098 54.840 -0.162 0.000 0.806 20 L CB 1.913 43.716 42.059 -0.427 0.000 1.146 20 L HN 0.605 nan 8.230 nan 0.000 0.447 21 S N 0.513 116.344 115.700 0.218 0.000 2.566 21 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 21 S C -1.240 173.518 174.600 0.264 0.000 1.083 21 S CA -0.585 57.775 58.200 0.267 0.000 0.978 21 S CB 1.785 65.099 63.200 0.190 0.000 1.073 21 S HN 0.697 nan 8.310 nan 0.000 0.491 22 c N 3.692 122.367 118.600 0.125 0.000 2.478 22 c HA 0.678 5.247 4.570 -0.000 0.000 0.334 22 c C 0.060 174.071 174.090 -0.133 0.000 1.106 22 c CA -0.686 55.654 56.329 0.019 0.000 1.363 22 c CB -0.666 41.787 42.510 -0.095 0.000 1.941 22 c HN 0.933 nan 8.230 nan 0.000 0.436 23 S N 4.384 120.014 115.700 -0.117 0.000 2.537 23 S HA 0.748 5.218 4.470 -0.000 0.000 0.275 23 S C -0.006 174.487 174.600 -0.179 0.000 1.272 23 S CA -0.104 57.983 58.200 -0.189 0.000 1.050 23 S CB 1.250 64.374 63.200 -0.126 0.000 0.961 23 S HN 1.162 nan 8.310 nan 0.000 0.496 24 T N -0.569 113.816 114.554 -0.282 0.000 2.908 24 T HA 0.821 5.171 4.350 -0.000 0.000 0.290 24 T C -0.430 174.134 174.700 -0.226 0.000 1.034 24 T CA -0.609 61.372 62.100 -0.199 0.000 1.010 24 T CB 1.405 70.133 68.868 -0.233 0.000 1.068 24 T HN 1.280 nan 8.240 nan 0.000 0.481 25 S N -0.180 115.455 115.700 -0.110 0.000 2.550 25 S HA 0.753 5.222 4.470 -0.000 0.000 0.270 25 S C 0.685 175.285 174.600 0.000 0.000 1.145 25 S CA -0.274 57.861 58.200 -0.108 0.000 0.852 25 S CB 1.105 64.258 63.200 -0.078 0.000 1.119 25 S HN 2.375 nan 8.310 nan 0.000 0.465 26 G N 0.226 109.018 108.800 -0.014 0.000 2.176 26 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.232 26 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.232 26 G C -0.225 174.779 174.900 0.174 0.000 0.986 26 G CA 0.499 45.632 45.100 0.055 0.000 0.643 26 G HN 2.073 nan 8.290 nan 0.000 0.522 27 F N -1.811 118.091 119.950 -0.079 0.000 2.741 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 27 F C -0.328 175.508 175.800 0.060 0.000 1.149 27 F CA -0.954 57.027 58.000 -0.032 0.000 0.930 27 F CB 0.514 39.418 39.000 -0.160 0.000 1.312 27 F HN 0.021 nan 8.300 nan 0.000 0.450 28 T N 3.697 118.327 114.554 0.126 0.000 2.775 28 T HA 0.089 4.439 4.350 -0.000 0.000 0.287 28 T C 0.784 175.526 174.700 0.070 0.000 0.909 28 T CA 0.050 62.185 62.100 0.058 0.000 1.081 28 T CB -0.317 68.648 68.868 0.161 0.000 0.891 28 T HN 0.587 nan 8.240 nan 0.000 0.544 29 F N 4.103 123.808 119.950 -0.408 0.000 2.115 29 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 29 F C 2.513 178.347 175.800 0.057 0.000 1.092 29 F CA 2.281 60.090 58.000 -0.318 0.000 1.245 29 F CB -0.745 38.055 39.000 -0.335 0.000 0.995 29 F HN 0.599 nan 8.300 nan 0.000 0.481 30 T N -3.248 111.310 114.554 0.006 0.000 3.085 30 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 30 T C 1.287 176.075 174.700 0.146 0.000 1.127 30 T CA 1.027 63.152 62.100 0.043 0.000 1.103 30 T CB -0.384 68.590 68.868 0.178 0.000 0.921 30 T HN 0.211 nan 8.240 nan 0.000 0.510 31 D N -0.026 120.476 120.400 0.170 0.000 2.349 31 D HA 0.166 4.805 4.640 -0.000 0.000 0.215 31 D C -0.411 175.879 176.300 -0.016 0.000 1.016 31 D CA 0.318 54.366 54.000 0.079 0.000 0.870 31 D CB 0.107 40.942 40.800 0.057 0.000 0.917 31 D HN 0.499 nan 8.370 nan 0.000 0.524 32 Y N -0.686 119.695 120.300 0.135 0.000 2.485 32 Y HA 0.284 4.833 4.550 -0.000 0.000 0.345 32 Y C -0.050 175.932 175.900 0.138 0.000 0.998 32 Y CA -1.300 56.890 58.100 0.151 0.000 1.059 32 Y CB 1.033 39.608 38.460 0.191 0.000 1.234 32 Y HN -0.229 nan 8.280 nan 0.000 0.461 33 Y N 2.571 122.892 120.300 0.035 0.000 2.397 33 Y HA 0.238 4.788 4.550 -0.000 0.000 0.335 33 Y C 0.040 175.933 175.900 -0.011 0.000 1.213 33 Y CA -0.469 57.569 58.100 -0.103 0.000 1.391 33 Y CB 0.509 38.791 38.460 -0.297 0.000 1.293 33 Y HN 0.294 nan 8.280 nan 0.000 0.557 34 M N 2.169 121.842 119.600 0.121 0.000 2.326 34 M HA 0.358 4.838 4.480 -0.000 0.000 0.306 34 M C -0.617 175.766 176.300 0.138 0.000 1.054 34 M CA -0.595 54.755 55.300 0.083 0.000 0.922 34 M CB 1.968 34.587 32.600 0.033 0.000 1.632 34 M HN 0.489 nan 8.290 nan 0.000 0.436 35 S N 1.209 116.953 115.700 0.074 0.000 2.648 35 S HA 0.740 5.210 4.470 -0.000 0.000 0.305 35 S C -1.634 172.909 174.600 -0.094 0.000 1.094 35 S CA -0.563 57.742 58.200 0.175 0.000 0.983 35 S CB 1.638 65.084 63.200 0.409 0.000 1.101 35 S HN 0.626 nan 8.310 nan 0.000 0.514 36 W N 0.873 122.187 121.300 0.024 0.000 2.702 36 W HA 0.683 5.343 4.660 -0.000 0.000 0.331 36 W C -1.159 175.363 176.519 0.005 0.000 1.049 36 W CA -0.467 56.907 57.345 0.048 0.000 1.230 36 W CB 1.473 30.992 29.460 0.099 0.000 1.408 36 W HN 0.306 nan 8.180 nan 0.000 0.492 37 V N 3.974 124.102 119.914 0.356 0.000 2.789 37 V HA 0.616 4.735 4.120 -0.000 0.000 0.311 37 V C -0.295 176.007 176.094 0.347 0.000 1.073 37 V CA -1.286 61.209 62.300 0.324 0.000 0.921 37 V CB 1.909 33.929 31.823 0.329 0.000 1.009 37 V HN 0.606 nan 8.190 nan 0.000 0.426 38 R N 2.843 123.445 120.500 0.170 0.000 2.892 38 R HA 0.862 5.202 4.340 -0.000 0.000 0.265 38 R C -1.068 175.253 176.300 0.036 0.000 1.025 38 R CA -0.953 55.085 56.100 -0.103 0.000 0.982 38 R CB 2.296 32.234 30.300 -0.603 0.000 1.185 38 R HN 0.634 nan 8.270 nan 0.000 0.484 39 Q N 1.407 121.178 119.800 -0.049 0.000 2.374 39 Q HA 0.373 4.712 4.340 -0.000 0.000 0.250 39 Q C -2.710 173.288 176.000 -0.002 0.000 0.918 39 Q CA -2.010 53.823 55.803 0.050 0.000 0.778 39 Q CB 2.682 31.530 28.738 0.183 0.000 1.328 39 Q HN 0.464 nan 8.270 nan 0.000 0.445 40 P HA 0.167 nan 4.420 nan 0.000 0.272 40 P C -2.573 174.752 177.300 0.041 0.000 1.223 40 P CA -1.049 62.068 63.100 0.027 0.000 0.784 40 P CB 0.134 31.860 31.700 0.043 0.000 0.923 41 P HA -0.038 nan 4.420 nan 0.000 0.260 41 P C 0.977 178.310 177.300 0.055 0.000 1.172 41 P CA 1.670 64.799 63.100 0.048 0.000 0.760 41 P CB -0.227 31.506 31.700 0.054 0.000 0.773 42 G N 1.421 110.253 108.800 0.053 0.000 2.166 42 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 42 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 42 G C 0.359 175.289 174.900 0.051 0.000 0.986 42 G CA 0.678 45.809 45.100 0.052 0.000 0.683 42 G HN 0.519 nan 8.290 nan 0.000 0.527 43 K N -0.375 120.057 120.400 0.054 0.000 2.380 43 K HA 0.884 5.203 4.320 -0.000 0.000 0.243 43 K C 0.763 177.400 176.600 0.061 0.000 1.071 43 K CA 0.138 56.457 56.287 0.054 0.000 0.942 43 K CB 0.936 33.469 32.500 0.054 0.000 1.324 43 K HN 0.579 nan 8.250 nan 0.000 0.517 44 A N 0.495 123.354 122.820 0.064 0.000 2.287 44 A HA 0.456 4.776 4.320 -0.000 0.000 0.273 44 A C -0.530 177.116 177.584 0.103 0.000 1.091 44 A CA -0.437 51.644 52.037 0.075 0.000 0.817 44 A CB -0.107 18.934 19.000 0.069 0.000 1.069 44 A HN 0.539 nan 8.150 nan 0.000 0.492 45 L N 0.569 121.869 121.223 0.128 0.000 2.439 45 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 45 L C 0.610 177.595 176.870 0.193 0.000 1.179 45 L CA 0.189 55.146 54.840 0.194 0.000 0.828 45 L CB 0.582 42.778 42.059 0.228 0.000 1.106 45 L HN 0.851 nan 8.230 nan 0.000 0.467 46 E N 2.024 122.354 120.200 0.217 0.000 2.274 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.269 46 E C -1.651 175.116 176.600 0.279 0.000 0.891 46 E CA -0.769 55.759 56.400 0.214 0.000 0.784 46 E CB 1.204 30.985 29.700 0.135 0.000 1.225 46 E HN 0.480 nan 8.360 nan 0.000 0.412 47 W N 6.570 127.951 121.300 0.134 0.000 2.253 47 W HA 0.201 4.861 4.660 -0.000 0.000 0.322 47 W C -0.332 176.271 176.519 0.140 0.000 1.342 47 W CA -0.029 57.401 57.345 0.142 0.000 1.218 47 W CB 0.627 30.153 29.460 0.110 0.000 1.205 47 W HN 0.681 nan 8.180 nan 0.000 0.551 48 L N 5.201 126.118 121.223 -0.511 0.000 2.388 48 L HA 0.510 4.850 4.340 -0.000 0.000 0.209 48 L C 1.230 177.521 176.870 -0.964 0.000 1.061 48 L CA 0.572 55.138 54.840 -0.456 0.000 0.834 48 L CB -0.496 41.565 42.059 0.004 0.000 1.029 48 L HN 0.669 nan 8.230 nan 0.000 0.473 49 G N -0.138 107.659 108.800 -1.671 0.000 2.320 49 G HA2 0.348 4.308 3.960 -0.000 0.000 0.297 49 G HA3 0.348 4.308 3.960 -0.000 0.000 0.297 49 G C -1.961 172.669 174.900 -0.451 0.000 1.344 49 G CA -0.422 43.812 45.100 -1.442 0.000 0.851 49 G HN -0.081 nan 8.290 nan 0.000 0.567 50 F N -1.285 118.632 119.950 -0.055 0.000 2.685 50 F HA 0.916 5.443 4.527 -0.000 0.000 0.315 50 F C -1.102 174.700 175.800 0.003 0.000 1.126 50 F CA -2.401 55.680 58.000 0.134 0.000 0.950 50 F CB 1.272 40.506 39.000 0.391 0.000 1.360 50 F HN 0.729 nan 8.300 nan 0.000 0.469 51 I N 0.276 121.075 120.570 0.381 0.000 2.892 51 I HA 0.577 4.746 4.170 -0.000 0.000 0.306 51 I C 1.212 177.255 176.117 -0.123 0.000 1.078 51 I CA -0.738 60.660 61.300 0.163 0.000 1.032 51 I CB 2.251 40.329 38.000 0.130 0.000 1.229 51 I HN 1.080 nan 8.210 nan 0.000 0.435 52 G N 4.782 113.372 108.800 -0.351 0.000 2.550 52 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.359 52 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.359 52 G C 0.362 175.173 174.900 -0.149 0.000 0.811 52 G CA 1.335 46.271 45.100 -0.272 0.000 0.701 52 G HN 0.834 nan 8.290 nan 0.000 0.535 53 Y N -1.564 118.683 120.300 -0.087 0.000 3.721 53 Y HA -0.275 4.275 4.550 -0.000 0.000 0.218 53 Y C 1.717 177.586 175.900 -0.051 0.000 1.188 53 Y CA 0.729 58.774 58.100 -0.092 0.000 1.607 53 Y CB -2.900 35.529 38.460 -0.052 0.000 1.496 53 Y HN 0.679 nan 8.280 nan 0.000 0.626 54 T N -1.992 112.589 114.554 0.044 0.000 2.813 54 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 54 T C 0.655 175.413 174.700 0.097 0.000 1.036 54 T CA -0.138 62.004 62.100 0.071 0.000 1.044 54 T CB 2.239 71.138 68.868 0.051 0.000 0.993 54 T HN 0.471 nan 8.240 nan 0.000 0.535 55 T N -0.871 113.745 114.554 0.104 0.000 2.942 55 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 55 T C -1.089 173.558 174.700 -0.089 0.000 1.044 55 T CA -1.000 61.119 62.100 0.031 0.000 1.023 55 T CB 1.940 70.797 68.868 -0.017 0.000 1.123 55 T HN 0.687 nan 8.240 nan 0.000 0.512 56 E N 0.322 120.271 120.200 -0.418 0.000 2.383 56 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 56 E C -1.683 174.413 176.600 -0.840 0.000 0.918 56 E CA -0.534 55.599 56.400 -0.445 0.000 0.764 56 E CB 2.479 31.914 29.700 -0.442 0.000 1.252 56 E HN 0.776 nan 8.360 nan 0.000 0.449 57 Y N -0.601 119.652 120.300 -0.078 0.000 2.588 57 Y HA 0.276 4.826 4.550 -0.000 0.000 0.343 57 Y C 0.525 176.395 175.900 -0.050 0.000 1.065 57 Y CA -0.922 57.068 58.100 -0.184 0.000 1.038 57 Y CB 1.771 40.160 38.460 -0.119 0.000 1.297 57 Y HN 0.437 nan 8.280 nan 0.000 0.467 58 S N 0.275 115.993 115.700 0.031 0.000 2.603 58 S HA 0.488 4.958 4.470 -0.000 0.000 0.268 58 S C 1.099 175.747 174.600 0.080 0.000 1.317 58 S CA -0.187 58.111 58.200 0.163 0.000 1.012 58 S CB 1.462 64.741 63.200 0.133 0.000 0.926 58 S HN 0.938 nan 8.310 nan 0.000 0.539 59 A N 2.085 124.953 122.820 0.081 0.000 1.940 59 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 59 A C 2.406 179.974 177.584 -0.027 0.000 1.176 59 A CA 1.931 53.986 52.037 0.030 0.000 0.631 59 A CB -1.644 17.379 19.000 0.038 0.000 0.814 59 A HN 1.405 nan 8.150 nan 0.000 0.446 60 S N -0.492 115.185 115.700 -0.038 0.000 2.469 60 S HA -0.056 4.413 4.470 -0.000 0.000 0.238 60 S C 1.295 175.762 174.600 -0.221 0.000 0.998 60 S CA 1.485 59.629 58.200 -0.093 0.000 0.957 60 S CB -0.575 62.587 63.200 -0.064 0.000 0.764 60 S HN 1.251 nan 8.310 nan 0.000 0.514 61 V N -3.327 116.414 119.914 -0.289 0.000 3.411 61 V HA 0.450 4.569 4.120 -0.000 0.000 0.287 61 V C 0.324 176.180 176.094 -0.397 0.000 1.543 61 V CA -0.590 61.374 62.300 -0.560 0.000 1.028 61 V CB -0.660 30.513 31.823 -1.084 0.000 0.840 61 V HN 0.266 nan 8.190 nan 0.000 0.435 62 K N 1.623 121.893 120.400 -0.216 0.000 2.472 62 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 62 K C 1.316 177.792 176.600 -0.208 0.000 1.028 62 K CA 1.445 57.610 56.287 -0.204 0.000 1.045 62 K CB 0.107 32.588 32.500 -0.031 0.000 0.902 62 K HN 0.860 nan 8.250 nan 0.000 0.478 63 G N 3.956 112.596 108.800 -0.267 0.000 2.254 63 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.225 63 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.225 63 G C 0.964 175.788 174.900 -0.126 0.000 1.003 63 G CA 0.222 45.225 45.100 -0.163 0.000 0.622 63 G HN 0.679 nan 8.290 nan 0.000 0.507 64 R N -1.206 119.220 120.500 -0.123 0.000 2.221 64 R HA 0.382 4.722 4.340 -0.000 0.000 0.195 64 R C 0.070 176.517 176.300 0.244 0.000 0.956 64 R CA 0.255 56.375 56.100 0.034 0.000 1.064 64 R CB 0.325 30.653 30.300 0.047 0.000 1.049 64 R HN 0.249 nan 8.270 nan 0.000 0.534 65 F N 0.698 120.491 119.950 -0.262 0.000 2.450 65 F HA 0.402 4.928 4.527 -0.001 0.000 0.332 65 F C 0.155 175.741 175.800 -0.357 0.000 1.093 65 F CA -0.942 56.907 58.000 -0.252 0.000 1.003 65 F CB 1.975 40.871 39.000 -0.173 0.000 1.151 65 F HN -0.306 nan 8.300 nan 0.000 0.474 66 T N 4.272 118.827 114.554 0.002 0.000 2.928 66 T HA 0.590 4.940 4.350 -0.000 0.000 0.296 66 T C -0.344 174.475 174.700 0.198 0.000 1.000 66 T CA -0.416 61.730 62.100 0.076 0.000 0.989 66 T CB 1.255 70.133 68.868 0.017 0.000 1.005 66 T HN 0.251 nan 8.240 nan 0.000 0.442 67 I N 3.271 124.082 120.570 0.402 0.000 2.392 67 I HA 0.637 4.807 4.170 -0.000 0.000 0.295 67 I C 0.420 176.717 176.117 0.301 0.000 0.985 67 I CA -0.333 61.178 61.300 0.351 0.000 1.221 67 I CB 1.546 39.774 38.000 0.381 0.000 1.366 67 I HN 0.764 nan 8.210 nan 0.000 0.467 68 S N 5.531 121.426 115.700 0.325 0.000 2.625 68 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 68 S C -0.910 173.885 174.600 0.324 0.000 1.161 68 S CA -1.200 57.169 58.200 0.283 0.000 0.820 68 S CB 2.212 65.562 63.200 0.250 0.000 1.137 68 S HN 0.596 nan 8.310 nan 0.000 0.470 69 R N 0.034 120.673 120.500 0.232 0.000 2.807 69 R HA 0.666 5.006 4.340 -0.000 0.000 0.276 69 R C -1.686 174.739 176.300 0.207 0.000 0.979 69 R CA -0.751 55.489 56.100 0.234 0.000 0.928 69 R CB 1.228 31.605 30.300 0.129 0.000 1.191 69 R HN 0.688 nan 8.270 nan 0.000 0.471 70 D N 0.683 121.180 120.400 0.162 0.000 2.456 70 D HA 0.170 4.810 4.640 -0.000 0.000 0.287 70 D C -0.233 176.106 176.300 0.064 0.000 1.186 70 D CA -0.251 53.821 54.000 0.119 0.000 0.916 70 D CB 0.074 40.955 40.800 0.135 0.000 1.029 70 D HN 0.556 nan 8.370 nan 0.000 0.498 71 N N 0.042 118.809 118.700 0.111 0.000 2.184 71 N HA -0.249 4.490 4.740 -0.000 0.000 0.190 71 N C 1.808 177.348 175.510 0.050 0.000 1.011 71 N CA 1.569 54.709 53.050 0.149 0.000 0.867 71 N CB 0.222 38.716 38.487 0.012 0.000 0.993 71 N HN 0.380 nan 8.380 nan 0.000 0.433 72 S N 0.694 116.401 115.700 0.010 0.000 2.368 72 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 72 S C 1.577 176.145 174.600 -0.053 0.000 1.030 72 S CA 0.997 59.190 58.200 -0.011 0.000 0.999 72 S CB -0.168 63.031 63.200 -0.002 0.000 0.844 72 S HN 0.392 nan 8.310 nan 0.000 0.459 73 Q N 0.443 120.189 119.800 -0.090 0.000 2.282 73 Q HA 0.359 4.699 4.340 -0.000 0.000 0.206 73 Q C -0.314 175.512 176.000 -0.289 0.000 0.878 73 Q CA 0.133 55.848 55.803 -0.146 0.000 0.944 73 Q CB 0.496 29.169 28.738 -0.108 0.000 1.100 73 Q HN 0.490 nan 8.270 nan 0.000 0.509 74 S N 0.795 116.255 115.700 -0.400 0.000 3.706 74 S HA -0.155 4.314 4.470 -0.000 0.000 0.363 74 S C -0.177 173.713 174.600 -1.183 0.000 0.999 74 S CA 0.465 58.120 58.200 -0.908 0.000 1.143 74 S CB -1.481 61.355 63.200 -0.607 0.000 0.902 74 S HN 0.389 nan 8.310 nan 0.000 0.476 75 I N 0.820 120.827 120.570 -0.938 0.000 2.474 75 I HA 0.610 4.780 4.170 -0.000 0.000 0.294 75 I C -0.202 175.528 176.117 -0.646 0.000 1.005 75 I CA -0.916 59.941 61.300 -0.738 0.000 1.113 75 I CB 1.719 39.383 38.000 -0.561 0.000 1.289 75 I HN 0.193 nan 8.210 nan 0.000 0.436 76 L N 6.922 127.914 121.223 -0.386 0.000 2.329 76 L HA 0.568 4.908 4.340 -0.000 0.000 0.279 76 L C -1.483 175.399 176.870 0.020 0.000 1.014 76 L CA -0.070 54.778 54.840 0.013 0.000 0.814 76 L CB 1.064 43.257 42.059 0.223 0.000 1.257 76 L HN 0.295 nan 8.230 nan 0.000 0.424 77 Y N 4.555 125.102 120.300 0.412 0.000 2.549 77 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 77 Y C -0.622 175.389 175.900 0.186 0.000 1.053 77 Y CA -0.956 57.317 58.100 0.288 0.000 1.105 77 Y CB 1.835 40.361 38.460 0.110 0.000 1.258 77 Y HN 0.489 nan 8.280 nan 0.000 0.478 78 L N 2.778 123.961 121.223 -0.066 0.000 2.504 78 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 78 L C -1.446 175.161 176.870 -0.439 0.000 0.975 78 L CA -0.764 53.765 54.840 -0.519 0.000 0.864 78 L CB 1.521 42.677 42.059 -1.505 0.000 1.212 78 L HN 0.682 nan 8.230 nan 0.000 0.416 79 Q N 5.143 124.763 119.800 -0.299 0.000 2.296 79 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 79 Q C -1.337 174.391 176.000 -0.454 0.000 0.942 79 Q CA 0.165 55.782 55.803 -0.309 0.000 0.939 79 Q CB 1.405 30.035 28.738 -0.181 0.000 1.198 79 Q HN 0.638 nan 8.270 nan 0.000 0.429 80 M N 4.006 123.260 119.600 -0.576 0.000 2.125 80 M HA 0.454 4.934 4.480 -0.000 0.000 0.321 80 M C -0.811 175.297 176.300 -0.319 0.000 0.983 80 M CA -0.624 54.203 55.300 -0.788 0.000 0.934 80 M CB 1.517 33.436 32.600 -1.135 0.000 1.542 80 M HN 0.407 nan 8.290 nan 0.000 0.424 81 N N 5.823 124.469 118.700 -0.090 0.000 2.816 81 N HA 0.610 5.350 4.740 -0.000 0.000 0.236 81 N C -1.475 174.062 175.510 0.046 0.000 1.076 81 N CA -0.011 53.023 53.050 -0.027 0.000 0.902 81 N CB 0.956 39.430 38.487 -0.022 0.000 1.149 81 N HN 0.617 nan 8.380 nan 0.000 0.506 82 L N 0.792 122.041 121.223 0.043 0.000 2.466 82 L HA 0.569 4.909 4.340 -0.000 0.000 0.258 82 L C -0.058 176.849 176.870 0.062 0.000 0.973 82 L CA -0.771 54.110 54.840 0.068 0.000 0.826 82 L CB 2.614 44.691 42.059 0.031 0.000 1.372 82 L HN 0.112 nan 8.230 nan 0.000 0.409 83 R N 0.261 120.810 120.500 0.082 0.000 2.888 83 R HA 0.652 4.992 4.340 -0.000 0.000 0.264 83 R C 0.577 176.926 176.300 0.082 0.000 1.045 83 R CA -0.441 55.700 56.100 0.068 0.000 0.962 83 R CB 1.621 31.955 30.300 0.057 0.000 1.210 83 R HN 0.726 nan 8.270 nan 0.000 0.479 84 A N 1.161 124.025 122.820 0.072 0.000 1.917 84 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 84 A C 1.746 179.384 177.584 0.090 0.000 1.182 84 A CA 2.165 54.251 52.037 0.082 0.000 0.633 84 A CB -0.781 18.261 19.000 0.069 0.000 0.819 84 A HN 0.884 nan 8.150 nan 0.000 0.448 85 E N -0.472 119.776 120.200 0.080 0.000 2.401 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 85 E C 0.328 176.995 176.600 0.112 0.000 1.023 85 E CA 1.174 57.622 56.400 0.080 0.000 0.859 85 E CB -0.351 29.384 29.700 0.059 0.000 0.780 85 E HN 0.541 nan 8.360 nan 0.000 0.523 86 D N 1.007 121.496 120.400 0.149 0.000 2.349 86 D HA 0.033 4.673 4.640 -0.000 0.000 0.215 86 D C -0.072 176.387 176.300 0.264 0.000 1.016 86 D CA 0.251 54.398 54.000 0.244 0.000 0.870 86 D CB 0.274 41.237 40.800 0.272 0.000 0.917 86 D HN 0.011 nan 8.370 nan 0.000 0.524 87 S N 0.664 116.470 115.700 0.177 0.000 2.516 87 S HA 0.492 4.962 4.470 -0.000 0.000 0.282 87 S C 0.318 175.003 174.600 0.141 0.000 1.286 87 S CA -0.301 57.998 58.200 0.163 0.000 1.066 87 S CB 1.178 64.453 63.200 0.124 0.000 0.884 87 S HN 0.362 nan 8.310 nan 0.000 0.491 88 A N 3.092 126.009 122.820 0.162 0.000 2.452 88 A HA 0.585 4.904 4.320 -0.000 0.000 0.294 88 A C -0.625 176.969 177.584 0.016 0.000 1.010 88 A CA -0.950 51.100 52.037 0.023 0.000 0.613 88 A CB 0.347 19.268 19.000 -0.131 0.000 1.363 88 A HN 0.495 nan 8.150 nan 0.000 0.463 89 T N 1.364 115.850 114.554 -0.113 0.000 2.817 89 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 89 T C -1.229 173.284 174.700 -0.312 0.000 0.964 89 T CA 0.666 62.671 62.100 -0.158 0.000 1.085 89 T CB -0.134 68.570 68.868 -0.273 0.000 0.921 89 T HN 0.327 nan 8.240 nan 0.000 0.502 90 Y N 2.512 122.738 120.300 -0.123 0.000 2.335 90 Y HA 0.433 4.983 4.550 -0.000 0.000 0.339 90 Y C -0.340 175.630 175.900 0.117 0.000 0.987 90 Y CA -0.981 57.155 58.100 0.061 0.000 1.140 90 Y CB 0.701 39.227 38.460 0.110 0.000 1.173 90 Y HN 0.561 nan 8.280 nan 0.000 0.486 91 Y N 1.654 122.213 120.300 0.431 0.000 2.342 91 Y HA 0.412 4.962 4.550 -0.000 0.000 0.334 91 Y C 0.094 176.068 175.900 0.123 0.000 1.067 91 Y CA -1.150 57.144 58.100 0.323 0.000 1.128 91 Y CB 1.331 40.021 38.460 0.383 0.000 1.200 91 Y HN 0.600 nan 8.280 nan 0.000 0.464 92 c N 4.783 123.415 118.600 0.053 0.000 2.307 92 c HA 0.840 5.410 4.570 -0.000 0.000 0.340 92 c C -0.503 173.410 174.090 -0.295 0.000 1.275 92 c CA -0.497 55.543 56.329 -0.482 0.000 1.811 92 c CB -0.578 41.673 42.510 -0.431 0.000 2.372 92 c HN 0.723 nan 8.230 nan 0.000 0.531 93 V N 7.101 126.760 119.914 -0.425 0.000 2.841 93 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 93 V C -0.453 175.462 176.094 -0.298 0.000 1.090 93 V CA -0.692 61.321 62.300 -0.477 0.000 0.930 93 V CB 1.920 33.149 31.823 -0.990 0.000 1.014 93 V HN 0.974 nan 8.190 nan 0.000 0.425 94 R N 4.118 124.477 120.500 -0.234 0.000 2.298 94 R HA 0.306 4.646 4.340 -0.000 0.000 0.310 94 R C -0.226 176.004 176.300 -0.117 0.000 1.068 94 R CA -0.173 55.822 56.100 -0.175 0.000 0.957 94 R CB 0.880 30.967 30.300 -0.356 0.000 1.003 94 R HN 0.932 nan 8.270 nan 0.000 0.454 95 D N 1.409 121.806 120.400 -0.005 0.000 2.733 95 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 95 D C -0.174 176.162 176.300 0.060 0.000 1.225 95 D CA 0.137 54.150 54.000 0.021 0.000 1.168 95 D CB 0.379 41.229 40.800 0.083 0.000 1.110 95 D HN 0.599 nan 8.370 nan 0.000 0.440 96 S N -0.373 115.195 115.700 -0.219 0.000 2.569 96 S HA -0.070 4.399 4.470 -0.000 0.000 0.274 96 S C 1.270 175.802 174.600 -0.113 0.000 1.353 96 S CA -0.406 57.712 58.200 -0.138 0.000 1.023 96 S CB 0.187 63.336 63.200 -0.084 0.000 0.876 96 S HN 0.427 nan 8.310 nan 0.000 0.540 97 F N 1.836 121.679 119.950 -0.178 0.000 2.234 97 F HA 0.160 4.687 4.527 -0.000 0.000 0.299 97 F C 2.062 177.798 175.800 -0.107 0.000 1.087 97 F CA 1.689 59.599 58.000 -0.150 0.000 1.340 97 F CB -0.753 38.182 39.000 -0.109 0.000 1.031 97 F HN 0.723 nan 8.300 nan 0.000 0.500 98 G N -0.788 107.984 108.800 -0.046 0.000 2.662 98 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 98 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 98 G C 1.437 176.254 174.900 -0.139 0.000 1.141 98 G CA 0.538 45.566 45.100 -0.121 0.000 0.797 98 G HN 0.487 nan 8.290 nan 0.000 0.531 99 S N 0.051 115.682 115.700 -0.116 0.000 2.288 99 S HA 0.331 4.800 4.470 -0.000 0.000 0.174 99 S C 0.105 174.637 174.600 -0.114 0.000 1.328 99 S CA 0.407 58.549 58.200 -0.097 0.000 2.112 99 S CB -0.218 62.934 63.200 -0.081 0.000 0.609 99 S HN 0.590 nan 8.310 nan 0.000 0.358 100 Y N -2.314 118.002 120.300 0.027 0.000 2.623 100 Y HA 0.243 4.793 4.550 -0.000 0.000 0.368 100 Y C -1.968 173.984 175.900 0.087 0.000 1.363 100 Y CA -0.693 57.441 58.100 0.057 0.000 1.821 100 Y CB -0.577 37.806 38.460 -0.130 0.000 1.374 100 Y HN 0.646 nan 8.280 nan 0.000 0.573 101 W N 2.054 123.385 121.300 0.051 0.000 2.915 101 W HA 0.733 5.393 4.660 -0.001 0.000 0.337 101 W C 0.440 176.998 176.519 0.066 0.000 1.102 101 W CA -0.924 56.424 57.345 0.005 0.000 1.224 101 W CB 1.812 31.191 29.460 -0.135 0.000 1.416 101 W HN 0.769 nan 8.180 nan 0.000 0.503 102 G N 0.605 109.603 108.800 0.331 0.000 2.588 102 G HA2 0.205 4.165 3.960 -0.000 0.000 0.278 102 G HA3 0.205 4.165 3.960 -0.000 0.000 0.278 102 G C 0.266 175.397 174.900 0.384 0.000 1.307 102 G CA -0.190 45.077 45.100 0.279 0.000 1.016 102 G HN 0.456 nan 8.290 nan 0.000 0.503 103 Q N -0.934 119.038 119.800 0.286 0.000 2.378 103 Q HA 0.305 4.645 4.340 -0.000 0.000 0.205 103 Q C 1.155 177.346 176.000 0.319 0.000 0.954 103 Q CA 1.192 57.166 55.803 0.285 0.000 0.901 103 Q CB -0.333 28.499 28.738 0.157 0.000 0.981 103 Q HN 1.425 nan 8.270 nan 0.000 0.483 104 G N -0.999 107.959 108.800 0.264 0.000 2.690 104 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.686 104 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.686 104 G C -0.737 174.175 174.900 0.020 0.000 1.277 104 G CA -0.264 44.837 45.100 0.002 0.000 0.799 104 G HN 0.212 nan 8.290 nan 0.000 0.613 105 T N -0.379 114.199 114.554 0.040 0.000 2.881 105 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 105 T C 0.290 175.028 174.700 0.063 0.000 1.000 105 T CA 0.640 62.773 62.100 0.055 0.000 0.978 105 T CB 1.417 70.336 68.868 0.084 0.000 0.997 105 T HN 1.638 nan 8.240 nan 0.000 0.443 106 S N 3.212 118.926 115.700 0.024 0.000 2.545 106 S HA 0.653 5.123 4.470 -0.000 0.000 0.275 106 S C -0.547 174.076 174.600 0.038 0.000 1.299 106 S CA -0.456 57.766 58.200 0.035 0.000 1.048 106 S CB 0.285 63.479 63.200 -0.009 0.000 0.938 106 S HN 0.592 nan 8.310 nan 0.000 0.496 107 V N 4.495 124.466 119.914 0.095 0.000 2.588 107 V HA 0.539 4.659 4.120 -0.000 0.000 0.304 107 V C -0.245 175.889 176.094 0.066 0.000 1.042 107 V CA -0.647 61.683 62.300 0.049 0.000 0.877 107 V CB 2.231 34.069 31.823 0.024 0.000 0.996 107 V HN 0.941 nan 8.190 nan 0.000 0.425 108 T N 3.693 118.261 114.554 0.023 0.000 2.841 108 T HA 0.494 4.844 4.350 -0.000 0.000 0.285 108 T C -0.592 174.146 174.700 0.064 0.000 0.991 108 T CA -0.367 61.759 62.100 0.043 0.000 0.966 108 T CB 1.644 70.496 68.868 -0.026 0.000 0.962 108 T HN 0.334 nan 8.240 nan 0.000 0.438 109 V N 3.463 123.435 119.914 0.096 0.000 2.318 109 V HA 0.747 4.867 4.120 -0.000 0.000 0.271 109 V C 0.133 176.304 176.094 0.128 0.000 1.030 109 V CA -0.298 62.058 62.300 0.093 0.000 0.844 109 V CB 0.845 32.718 31.823 0.084 0.000 1.015 109 V HN 0.913 nan 8.190 nan 0.000 0.460 110 S N 2.873 118.662 115.700 0.148 0.000 2.565 110 S HA 0.394 4.863 4.470 -0.000 0.000 0.269 110 S C 0.644 175.323 174.600 0.132 0.000 1.153 110 S CA 0.138 58.442 58.200 0.173 0.000 0.835 110 S CB 2.173 65.579 63.200 0.343 0.000 1.122 110 S HN 0.855 nan 8.310 nan 0.000 0.462 111 S N 1.619 117.362 115.700 0.072 0.000 2.575 111 S HA 0.498 4.968 4.470 -0.000 0.000 0.215 111 S C 0.765 175.372 174.600 0.011 0.000 0.966 111 S CA 0.183 58.406 58.200 0.038 0.000 0.911 111 S CB -0.146 63.061 63.200 0.011 0.000 0.780 111 S HN 1.109 nan 8.310 nan 0.000 0.514 112 A N 1.833 124.641 122.820 -0.019 0.000 2.351 112 A HA 0.496 4.816 4.320 -0.000 0.000 0.257 112 A C 0.235 177.828 177.584 0.015 0.000 1.087 112 A CA -0.500 51.440 52.037 -0.162 0.000 0.798 112 A CB 0.355 18.970 19.000 -0.643 0.000 1.033 112 A HN 0.445 nan 8.150 nan 0.000 0.488 113 K N 0.663 121.061 120.400 -0.004 0.000 2.118 113 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 113 K C -0.193 176.561 176.600 0.257 0.000 1.000 113 K CA -0.194 56.161 56.287 0.114 0.000 0.929 113 K CB 0.856 33.391 32.500 0.057 0.000 1.021 113 K HN 0.718 nan 8.250 nan 0.000 0.463 114 T N 2.171 116.883 114.554 0.263 0.000 2.902 114 T HA 0.071 4.421 4.350 -0.000 0.000 0.301 114 T C -0.183 174.672 174.700 0.258 0.000 1.012 114 T CA 0.243 62.524 62.100 0.303 0.000 1.151 114 T CB 0.358 69.340 68.868 0.190 0.000 0.946 114 T HN 0.437 nan 8.240 nan 0.000 0.542 115 T N 6.167 120.913 114.554 0.320 0.000 2.928 115 T HA 0.450 4.799 4.350 -0.000 0.000 0.296 115 T C -2.608 172.222 174.700 0.216 0.000 1.000 115 T CA -1.221 61.012 62.100 0.222 0.000 0.989 115 T CB 2.010 70.985 68.868 0.178 0.000 1.005 115 T HN 0.338 nan 8.240 nan 0.000 0.442 116 P HA 0.305 nan 4.420 nan 0.000 0.274 116 P C -2.743 174.567 177.300 0.018 0.000 1.231 116 P CA -1.520 61.645 63.100 0.108 0.000 0.790 116 P CB 0.102 31.858 31.700 0.093 0.000 0.951 117 P HA 0.188 nan 4.420 nan 0.000 0.279 117 P C -0.636 176.599 177.300 -0.108 0.000 1.252 117 P CA -0.365 62.691 63.100 -0.072 0.000 0.811 117 P CB 0.827 32.365 31.700 -0.269 0.000 1.035 118 S N 0.371 115.979 115.700 -0.153 0.000 2.449 118 S HA 0.376 4.846 4.470 -0.000 0.000 0.310 118 S C -0.219 174.033 174.600 -0.579 0.000 1.096 118 S CA -0.583 57.410 58.200 -0.344 0.000 1.095 118 S CB 0.755 63.747 63.200 -0.347 0.000 1.007 118 S HN 0.180 nan 8.310 nan 0.000 0.474 119 V N 4.958 124.560 119.914 -0.519 0.000 2.370 119 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 119 V C -1.293 174.557 176.094 -0.407 0.000 1.023 119 V CA -0.597 61.458 62.300 -0.408 0.000 0.857 119 V CB 0.331 32.023 31.823 -0.219 0.000 0.985 119 V HN 0.758 nan 8.190 nan 0.000 0.443 120 Y N 6.254 126.571 120.300 0.029 0.000 2.352 120 Y HA 0.541 5.091 4.550 -0.001 0.000 0.339 120 Y C -2.102 173.832 175.900 0.058 0.000 0.992 120 Y CA -3.362 54.763 58.100 0.043 0.000 1.100 120 Y CB 1.655 40.144 38.460 0.048 0.000 1.192 120 Y HN 0.425 nan 8.280 nan 0.000 0.458 121 P HA 0.236 nan 4.420 nan 0.000 0.279 121 P C -0.947 176.458 177.300 0.174 0.000 1.239 121 P CA -0.143 63.067 63.100 0.182 0.000 0.789 121 P CB 1.503 33.303 31.700 0.167 0.000 0.933 122 L N 2.300 123.621 121.223 0.164 0.000 2.324 122 L HA 0.600 4.939 4.340 -0.000 0.000 0.274 122 L C 0.345 177.259 176.870 0.073 0.000 1.012 122 L CA -0.684 54.227 54.840 0.119 0.000 0.859 122 L CB 1.324 43.457 42.059 0.124 0.000 1.224 122 L HN 0.375 nan 8.230 nan 0.000 0.429 123 A N 4.298 127.169 122.820 0.085 0.000 2.340 123 A HA 0.893 5.213 4.320 -0.000 0.000 0.331 123 A C -2.460 175.175 177.584 0.085 0.000 1.140 123 A CA -1.545 50.546 52.037 0.090 0.000 0.801 123 A CB 0.732 19.860 19.000 0.213 0.000 1.234 123 A HN 0.430 nan 8.150 nan 0.000 0.469 124 P HA 0.194 nan 4.420 nan 0.000 0.265 124 P C 0.828 178.188 177.300 0.099 0.000 1.187 124 P CA 0.628 63.778 63.100 0.083 0.000 0.766 124 P CB 0.923 32.690 31.700 0.112 0.000 0.820 125 G N 0.643 109.483 108.800 0.067 0.000 2.680 125 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.224 125 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.224 125 G C 0.833 175.765 174.900 0.053 0.000 1.454 125 G CA 0.079 45.213 45.100 0.058 0.000 0.900 125 G HN 0.533 nan 8.290 nan 0.000 0.570 126 S N 1.436 117.160 115.700 0.040 0.000 3.033 126 S HA 0.421 4.890 4.470 -0.000 0.000 0.258 126 S C 1.951 176.576 174.600 0.041 0.000 1.207 126 S CA 0.715 58.936 58.200 0.035 0.000 1.248 126 S CB -0.785 62.430 63.200 0.025 0.000 0.932 126 S HN 0.611 nan 8.310 nan 0.000 0.472 127 A N 2.087 124.942 122.820 0.058 0.000 1.852 127 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 127 A C 1.441 179.057 177.584 0.052 0.000 1.215 127 A CA 1.538 53.616 52.037 0.069 0.000 0.641 127 A CB -1.558 17.507 19.000 0.108 0.000 0.838 127 A HN 1.983 nan 8.150 nan 0.000 0.450 128 A N -3.442 119.405 122.820 0.046 0.000 6.197 128 A HA -0.157 4.163 4.320 -0.000 0.000 0.231 128 A C 0.372 177.976 177.584 0.033 0.000 2.326 128 A CA 0.629 52.686 52.037 0.033 0.000 0.698 128 A CB -1.395 17.621 19.000 0.027 0.000 0.901 128 A HN 0.631 nan 8.150 nan 0.000 0.349 129 Q N 0.542 120.357 119.800 0.025 0.000 2.283 129 Q HA 0.112 4.451 4.340 -0.000 0.000 0.223 129 Q C 0.058 176.074 176.000 0.027 0.000 0.918 129 Q CA 0.979 56.796 55.803 0.023 0.000 0.952 129 Q CB -0.763 27.984 28.738 0.016 0.000 1.030 129 Q HN 0.637 nan 8.270 nan 0.000 0.452 130 T N 1.841 116.416 114.554 0.035 0.000 2.775 130 T HA 0.064 4.413 4.350 -0.000 0.000 0.287 130 T C 0.994 175.719 174.700 0.042 0.000 0.909 130 T CA -0.181 61.940 62.100 0.035 0.000 1.081 130 T CB -0.475 68.417 68.868 0.039 0.000 0.891 130 T HN 0.460 nan 8.240 nan 0.000 0.544 131 N N 1.295 120.014 118.700 0.033 0.000 2.327 131 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 131 N C 0.670 176.199 175.510 0.031 0.000 1.130 131 N CA -0.568 52.502 53.050 0.035 0.000 0.845 131 N CB 0.461 38.964 38.487 0.025 0.000 1.073 131 N HN 0.208 nan 8.380 nan 0.000 0.496 132 S N 0.530 116.248 115.700 0.030 0.000 3.145 132 S HA 0.301 4.771 4.470 -0.000 0.000 0.174 132 S C 0.382 174.996 174.600 0.023 0.000 0.981 132 S CA 0.016 58.229 58.200 0.022 0.000 1.620 132 S CB 0.140 63.350 63.200 0.016 0.000 0.569 132 S HN 0.161 nan 8.310 nan 0.000 0.523 133 M N 2.490 122.098 119.600 0.013 0.000 2.149 133 M HA 0.467 4.946 4.480 -0.000 0.000 0.342 133 M C -1.122 175.175 176.300 -0.005 0.000 1.068 133 M CA -0.404 54.896 55.300 0.000 0.000 0.991 133 M CB 0.981 33.574 32.600 -0.012 0.000 1.596 133 M HN 0.141 nan 8.290 nan 0.000 0.439 134 V N 2.942 122.849 119.914 -0.011 0.000 2.539 134 V HA 0.477 4.597 4.120 -0.000 0.000 0.292 134 V C 0.434 176.446 176.094 -0.136 0.000 1.045 134 V CA -0.459 61.819 62.300 -0.037 0.000 0.945 134 V CB 1.660 33.496 31.823 0.022 0.000 0.993 134 V HN 0.824 nan 8.190 nan 0.000 0.464 135 T N 6.233 120.701 114.554 -0.143 0.000 2.779 135 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 135 T C -0.323 174.223 174.700 -0.257 0.000 0.987 135 T CA -0.205 61.785 62.100 -0.183 0.000 0.966 135 T CB 0.781 69.594 68.868 -0.092 0.000 0.933 135 T HN 0.380 nan 8.240 nan 0.000 0.442 136 L N 1.601 122.606 121.223 -0.363 0.000 2.235 136 L HA 1.007 5.347 4.340 -0.000 0.000 0.260 136 L C 0.581 177.321 176.870 -0.216 0.000 1.025 136 L CA -1.085 53.533 54.840 -0.371 0.000 0.836 136 L CB 2.070 43.761 42.059 -0.613 0.000 1.395 136 L HN 0.811 nan 8.230 nan 0.000 0.443 137 G N -1.022 107.786 108.800 0.013 0.000 2.506 137 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 137 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 137 G C -2.352 172.810 174.900 0.436 0.000 1.425 137 G CA -0.349 44.922 45.100 0.284 0.000 0.788 137 G HN 0.581 nan 8.290 nan 0.000 0.490 138 c N -0.221 118.627 118.600 0.414 0.000 2.535 138 c HA 0.674 5.244 4.570 -0.000 0.000 0.319 138 c C -0.550 173.647 174.090 0.179 0.000 1.171 138 c CA -0.608 55.850 56.329 0.216 0.000 1.394 138 c CB 0.797 43.311 42.510 0.007 0.000 1.990 138 c HN 0.829 nan 8.230 nan 0.000 0.466 139 L N 4.804 126.130 121.223 0.171 0.000 2.272 139 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 139 L C -0.605 176.325 176.870 0.101 0.000 1.032 139 L CA 0.198 55.148 54.840 0.183 0.000 0.810 139 L CB 1.195 43.412 42.059 0.263 0.000 1.205 139 L HN 0.504 nan 8.230 nan 0.000 0.422 140 V N 5.970 125.942 119.914 0.096 0.000 2.293 140 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 140 V C -0.000 176.205 176.094 0.186 0.000 1.021 140 V CA -0.624 61.700 62.300 0.040 0.000 0.815 140 V CB 0.844 32.654 31.823 -0.021 0.000 1.025 140 V HN 0.783 nan 8.190 nan 0.000 0.448 141 K N 2.848 123.327 120.400 0.133 0.000 2.385 141 K HA 0.680 4.999 4.320 -0.000 0.000 0.248 141 K C 0.744 177.449 176.600 0.175 0.000 0.955 141 K CA 0.052 56.457 56.287 0.196 0.000 0.816 141 K CB 1.928 34.561 32.500 0.221 0.000 1.250 141 K HN 0.824 nan 8.250 nan 0.000 0.434 142 G N 2.072 110.951 108.800 0.132 0.000 2.198 142 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 142 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 142 G C -0.712 174.259 174.900 0.118 0.000 1.042 142 G CA 1.038 46.190 45.100 0.088 0.000 0.791 142 G HN 0.612 nan 8.290 nan 0.000 0.502 143 Y N -2.139 118.185 120.300 0.040 0.000 2.567 143 Y HA 0.889 5.439 4.550 -0.000 0.000 0.333 143 Y C -0.494 175.550 175.900 0.240 0.000 1.106 143 Y CA -3.167 54.928 58.100 -0.008 0.000 1.157 143 Y CB 1.476 39.739 38.460 -0.329 0.000 1.277 143 Y HN 0.481 nan 8.280 nan 0.000 0.490 144 F N 2.841 122.918 119.950 0.211 0.000 2.669 144 F HA 0.567 5.094 4.527 -0.000 0.000 0.315 144 F C -3.082 172.964 175.800 0.411 0.000 1.109 144 F CA -1.861 56.310 58.000 0.286 0.000 1.028 144 F CB 2.172 41.245 39.000 0.123 0.000 1.287 144 F HN 0.487 nan 8.300 nan 0.000 0.452 145 P HA 0.285 nan 4.420 nan 0.000 0.314 145 P C -0.977 176.306 177.300 -0.028 0.000 1.306 145 P CA -0.284 62.333 63.100 -0.807 0.000 0.782 145 P CB 1.392 32.516 31.700 -0.960 0.000 1.337 146 E N 0.140 120.229 120.200 -0.184 0.000 2.392 146 E HA 0.242 4.591 4.350 -0.000 0.000 0.256 146 E C -1.762 174.809 176.600 -0.048 0.000 1.145 146 E CA -0.967 55.357 56.400 -0.128 0.000 0.929 146 E CB -0.096 29.384 29.700 -0.367 0.000 0.998 146 E HN 0.436 nan 8.360 nan 0.000 0.442 147 P HA 0.391 nan 4.420 nan 0.000 0.293 147 P C -0.966 176.349 177.300 0.025 0.000 1.305 147 P CA -0.613 62.482 63.100 -0.008 0.000 0.874 147 P CB 1.508 33.185 31.700 -0.040 0.000 1.288 148 V N -0.029 119.847 119.914 -0.063 0.000 2.789 148 V HA 0.494 4.614 4.120 -0.000 0.000 0.311 148 V C -0.048 175.974 176.094 -0.121 0.000 1.073 148 V CA -0.379 61.818 62.300 -0.172 0.000 0.921 148 V CB 2.218 33.727 31.823 -0.523 0.000 1.009 148 V HN 0.847 nan 8.190 nan 0.000 0.426 149 T N 1.626 116.110 114.554 -0.117 0.000 2.823 149 T HA 0.843 5.193 4.350 -0.000 0.000 0.279 149 T C -0.916 173.707 174.700 -0.128 0.000 0.998 149 T CA -0.705 61.337 62.100 -0.096 0.000 0.994 149 T CB 1.648 70.472 68.868 -0.074 0.000 0.960 149 T HN 0.374 nan 8.240 nan 0.000 0.448 150 V N 3.143 122.984 119.914 -0.122 0.000 2.638 150 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 150 V C 0.216 176.203 176.094 -0.178 0.000 1.052 150 V CA -0.724 61.463 62.300 -0.188 0.000 0.885 150 V CB 1.859 33.573 31.823 -0.181 0.000 0.999 150 V HN 1.329 nan 8.190 nan 0.000 0.424 151 T N -0.198 114.194 114.554 -0.270 0.000 2.865 151 T HA 0.748 5.098 4.350 -0.000 0.000 0.294 151 T C -1.601 172.884 174.700 -0.359 0.000 1.119 151 T CA -0.752 61.243 62.100 -0.175 0.000 1.007 151 T CB 2.006 70.826 68.868 -0.080 0.000 1.225 151 T HN 0.452 nan 8.240 nan 0.000 0.515 152 W N 0.931 122.211 121.300 -0.033 0.000 2.538 152 W HA 0.568 5.228 4.660 -0.000 0.000 0.322 152 W C -0.108 176.401 176.519 -0.017 0.000 1.028 152 W CA -0.354 56.975 57.345 -0.028 0.000 1.228 152 W CB 0.973 30.409 29.460 -0.040 0.000 1.356 152 W HN 0.834 nan 8.180 nan 0.000 0.452 153 N N 1.979 120.782 118.700 0.172 0.000 2.738 153 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 153 N C 0.246 175.794 175.510 0.063 0.000 1.047 153 N CA 1.592 54.710 53.050 0.114 0.000 0.707 153 N CB -1.658 36.910 38.487 0.135 0.000 0.937 153 N HN 0.517 nan 8.380 nan 0.000 0.545 154 S N -3.001 112.713 115.700 0.023 0.000 3.521 154 S HA -0.160 4.310 4.470 -0.000 0.000 0.328 154 S C 1.388 175.997 174.600 0.014 0.000 1.165 154 S CA 1.836 60.038 58.200 0.004 0.000 0.941 154 S CB -1.535 61.668 63.200 0.006 0.000 0.951 154 S HN 1.719 nan 8.310 nan 0.000 0.539 155 G N -0.928 107.893 108.800 0.035 0.000 2.195 155 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.224 155 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.224 155 G C 0.852 175.779 174.900 0.045 0.000 0.990 155 G CA 0.653 45.775 45.100 0.037 0.000 0.639 155 G HN 0.818 nan 8.290 nan 0.000 0.514 156 S N -0.255 115.476 115.700 0.053 0.000 2.356 156 S HA 0.089 4.558 4.470 -0.000 0.000 0.223 156 S C 1.040 175.669 174.600 0.049 0.000 1.032 156 S CA 0.714 58.942 58.200 0.047 0.000 1.005 156 S CB -0.027 63.205 63.200 0.052 0.000 0.867 156 S HN 0.315 nan 8.310 nan 0.000 0.449 157 L N 3.122 124.393 121.223 0.080 0.000 2.334 157 L HA 0.250 4.590 4.340 -0.000 0.000 0.286 157 L C 1.151 178.053 176.870 0.054 0.000 1.108 157 L CA 0.225 55.102 54.840 0.061 0.000 0.875 157 L CB 0.174 42.289 42.059 0.093 0.000 1.246 157 L HN 0.325 nan 8.230 nan 0.000 0.439 158 S N 0.394 116.099 115.700 0.010 0.000 2.545 158 S HA 0.053 4.523 4.470 -0.000 0.000 0.232 158 S C 0.999 175.565 174.600 -0.057 0.000 1.070 158 S CA -0.182 58.014 58.200 -0.006 0.000 0.923 158 S CB 0.367 63.564 63.200 -0.006 0.000 0.806 158 S HN 0.459 nan 8.310 nan 0.000 0.506 159 S N 0.930 116.590 115.700 -0.067 0.000 2.548 159 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 159 S C 1.063 175.578 174.600 -0.143 0.000 1.315 159 S CA 0.452 58.595 58.200 -0.096 0.000 1.050 159 S CB 0.101 63.260 63.200 -0.067 0.000 0.918 159 S HN 1.500 nan 8.310 nan 0.000 0.497 160 G N 2.744 111.430 108.800 -0.190 0.000 2.137 160 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.237 160 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.237 160 G C -0.180 174.528 174.900 -0.320 0.000 1.002 160 G CA 0.094 45.057 45.100 -0.228 0.000 0.702 160 G HN 0.938 nan 8.290 nan 0.000 0.515 161 V N 2.009 121.703 119.914 -0.367 0.000 2.417 161 V HA 0.612 4.731 4.120 -0.000 0.000 0.291 161 V C -0.169 175.663 176.094 -0.438 0.000 1.024 161 V CA -0.933 61.171 62.300 -0.327 0.000 0.861 161 V CB 1.694 33.436 31.823 -0.134 0.000 0.985 161 V HN 0.361 nan 8.190 nan 0.000 0.436 162 H N 2.273 121.233 119.070 -0.184 0.000 2.658 162 H HA 0.446 5.002 4.556 -0.000 0.000 0.337 162 H C -0.648 174.380 175.328 -0.500 0.000 1.009 162 H CA -0.384 55.444 56.048 -0.366 0.000 1.231 162 H CB 2.188 31.657 29.762 -0.488 0.000 1.508 162 H HN 0.517 nan 8.280 nan 0.000 0.517 163 T N 5.167 119.538 114.554 -0.306 0.000 2.809 163 T HA 0.273 4.622 4.350 -0.000 0.000 0.296 163 T C 0.102 174.638 174.700 -0.272 0.000 1.015 163 T CA -0.592 61.378 62.100 -0.218 0.000 0.954 163 T CB -0.080 68.768 68.868 -0.033 0.000 0.950 163 T HN 0.175 nan 8.240 nan 0.000 0.450 164 F N 3.652 123.670 119.950 0.115 0.000 2.429 164 F HA 0.351 4.878 4.527 -0.000 0.000 0.348 164 F C -1.663 174.186 175.800 0.082 0.000 1.109 164 F CA -2.464 55.589 58.000 0.088 0.000 1.232 164 F CB -0.326 38.721 39.000 0.078 0.000 1.157 164 F HN 0.316 nan 8.300 nan 0.000 0.564 165 P HA 0.083 nan 4.420 nan 0.000 0.264 165 P C -0.669 176.735 177.300 0.174 0.000 1.183 165 P CA -0.063 63.133 63.100 0.159 0.000 0.763 165 P CB 0.413 32.195 31.700 0.136 0.000 0.807 166 A N 3.168 126.072 122.820 0.140 0.000 2.483 166 A HA 0.333 4.653 4.320 -0.000 0.000 0.238 166 A C -0.160 177.556 177.584 0.219 0.000 1.070 166 A CA 0.058 52.198 52.037 0.172 0.000 0.770 166 A CB 0.110 19.148 19.000 0.064 0.000 1.008 166 A HN 0.389 nan 8.150 nan 0.000 0.497 167 V N 3.011 123.078 119.914 0.254 0.000 2.588 167 V HA 0.375 4.494 4.120 -0.000 0.000 0.304 167 V C -0.479 175.724 176.094 0.182 0.000 1.042 167 V CA -0.573 61.850 62.300 0.206 0.000 0.877 167 V CB 1.413 33.304 31.823 0.113 0.000 0.996 167 V HN 0.845 nan 8.190 nan 0.000 0.425 168 L N 4.332 125.597 121.223 0.071 0.000 2.325 168 L HA 0.706 5.046 4.340 -0.000 0.000 0.279 168 L C -0.380 176.391 176.870 -0.164 0.000 1.054 168 L CA 0.476 55.158 54.840 -0.263 0.000 0.804 168 L CB 1.326 43.087 42.059 -0.496 0.000 1.200 168 L HN 0.860 nan 8.230 nan 0.000 0.436 169 Q N 2.789 122.469 119.800 -0.199 0.000 2.429 169 Q HA 0.334 4.674 4.340 -0.000 0.000 0.247 169 Q C -0.655 175.260 176.000 -0.142 0.000 0.915 169 Q CA -0.053 55.673 55.803 -0.128 0.000 0.971 169 Q CB 1.313 30.008 28.738 -0.071 0.000 1.468 169 Q HN 0.783 nan 8.270 nan 0.000 0.439 170 S N 3.406 119.025 115.700 -0.136 0.000 3.748 170 S HA -0.142 4.327 4.470 -0.000 0.000 0.329 170 S C -0.232 174.250 174.600 -0.196 0.000 1.104 170 S CA 1.076 59.195 58.200 -0.135 0.000 0.954 170 S CB -1.056 62.086 63.200 -0.097 0.000 0.910 170 S HN 1.005 nan 8.310 nan 0.000 0.494 171 D N -1.196 119.043 120.400 -0.269 0.000 3.076 171 D HA -0.177 4.463 4.640 -0.000 0.000 0.218 171 D C -0.253 175.791 176.300 -0.426 0.000 1.156 171 D CA 1.677 55.420 54.000 -0.428 0.000 0.921 171 D CB -1.066 39.468 40.800 -0.443 0.000 1.113 171 D HN 0.693 nan 8.370 nan 0.000 0.418 172 L N -0.117 120.926 121.223 -0.300 0.000 2.408 172 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 172 L C -0.236 176.455 176.870 -0.298 0.000 0.986 172 L CA -1.029 53.687 54.840 -0.207 0.000 0.820 172 L CB 1.525 43.517 42.059 -0.111 0.000 1.303 172 L HN -0.222 nan 8.230 nan 0.000 0.411 173 Y N 0.549 120.654 120.300 -0.325 0.000 2.376 173 Y HA 0.585 5.134 4.550 -0.000 0.000 0.325 173 Y C 0.394 176.020 175.900 -0.457 0.000 1.199 173 Y CA -0.268 57.528 58.100 -0.507 0.000 1.206 173 Y CB 2.147 40.043 38.460 -0.940 0.000 1.229 173 Y HN 0.397 nan 8.280 nan 0.000 0.480 174 T N 4.337 118.923 114.554 0.054 0.000 2.993 174 T HA 0.667 5.017 4.350 -0.000 0.000 0.312 174 T C -1.477 173.362 174.700 0.230 0.000 1.115 174 T CA -0.677 61.523 62.100 0.167 0.000 1.027 174 T CB 1.190 70.129 68.868 0.118 0.000 1.116 174 T HN 0.499 nan 8.240 nan 0.000 0.464 175 L N 0.101 121.490 121.223 0.278 0.000 2.654 175 L HA 1.055 5.395 4.340 -0.000 0.000 0.257 175 L C -0.718 176.292 176.870 0.234 0.000 1.093 175 L CA -0.950 54.041 54.840 0.252 0.000 0.903 175 L CB 1.381 43.597 42.059 0.261 0.000 1.520 175 L HN 0.716 nan 8.230 nan 0.000 0.402 176 S N -1.267 114.604 115.700 0.284 0.000 2.588 176 S HA 0.866 5.335 4.470 -0.000 0.000 0.269 176 S C -1.044 173.790 174.600 0.390 0.000 1.157 176 S CA -0.197 58.181 58.200 0.298 0.000 0.824 176 S CB 1.171 64.539 63.200 0.280 0.000 1.126 176 S HN 1.272 nan 8.310 nan 0.000 0.464 177 S N 0.572 116.492 115.700 0.367 0.000 2.536 177 S HA 0.828 5.298 4.470 -0.000 0.000 0.287 177 S C -0.808 174.072 174.600 0.467 0.000 1.101 177 S CA -0.196 58.230 58.200 0.377 0.000 0.950 177 S CB 1.374 64.815 63.200 0.401 0.000 1.056 177 S HN 1.585 nan 8.310 nan 0.000 0.481 178 S N 2.422 118.295 115.700 0.289 0.000 2.536 178 S HA 0.857 5.327 4.470 -0.000 0.000 0.298 178 S C -0.970 173.502 174.600 -0.213 0.000 1.083 178 S CA -0.717 57.550 58.200 0.112 0.000 0.995 178 S CB 1.551 64.884 63.200 0.221 0.000 1.058 178 S HN 1.065 nan 8.310 nan 0.000 0.488 179 V N 2.263 121.856 119.914 -0.534 0.000 2.808 179 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 179 V C -0.784 175.023 176.094 -0.478 0.000 1.099 179 V CA -0.047 61.828 62.300 -0.707 0.000 0.920 179 V CB 2.193 33.142 31.823 -1.456 0.000 1.014 179 V HN 1.331 nan 8.190 nan 0.000 0.425 180 T N 3.981 118.343 114.554 -0.319 0.000 2.792 180 T HA 0.805 5.155 4.350 -0.000 0.000 0.280 180 T C -0.563 174.022 174.700 -0.191 0.000 0.990 180 T CA -0.322 61.647 62.100 -0.218 0.000 0.960 180 T CB 1.235 70.033 68.868 -0.116 0.000 0.939 180 T HN 1.498 nan 8.240 nan 0.000 0.439 181 V N -0.253 119.562 119.914 -0.165 0.000 3.040 181 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 181 V C -2.946 173.129 176.094 -0.032 0.000 1.115 181 V CA -3.254 58.988 62.300 -0.096 0.000 0.998 181 V CB 1.937 33.705 31.823 -0.092 0.000 1.042 181 V HN 0.753 nan 8.190 nan 0.000 0.433 182 P HA 0.058 nan 4.420 nan 0.000 0.264 182 P C 0.983 178.321 177.300 0.064 0.000 1.193 182 P CA 0.606 63.720 63.100 0.023 0.000 0.763 182 P CB 1.419 33.132 31.700 0.021 0.000 0.810 183 S N 3.482 119.223 115.700 0.068 0.000 2.392 183 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 183 S C 1.758 176.423 174.600 0.107 0.000 1.041 183 S CA 2.086 60.352 58.200 0.110 0.000 1.026 183 S CB -0.884 62.365 63.200 0.081 0.000 0.845 183 S HN 0.650 nan 8.310 nan 0.000 0.465 184 S N -0.027 115.714 115.700 0.068 0.000 2.595 184 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 184 S C 1.293 175.927 174.600 0.057 0.000 0.974 184 S CA 1.047 59.277 58.200 0.050 0.000 0.942 184 S CB -0.607 62.612 63.200 0.032 0.000 0.766 184 S HN 0.762 nan 8.310 nan 0.000 0.536 185 T N -4.601 110.011 114.554 0.095 0.000 3.043 185 T HA 0.347 4.697 4.350 -0.000 0.000 0.272 185 T C -0.549 174.267 174.700 0.194 0.000 0.990 185 T CA -0.688 61.477 62.100 0.108 0.000 0.897 185 T CB -0.280 68.644 68.868 0.094 0.000 1.111 185 T HN 0.522 nan 8.240 nan 0.000 0.529 186 W N 2.352 123.651 121.300 -0.001 0.000 3.274 186 W HA 0.519 5.178 4.660 -0.001 0.000 0.327 186 W C -2.547 173.976 176.519 0.006 0.000 1.172 186 W CA -2.120 55.228 57.345 0.004 0.000 1.217 186 W CB 1.969 31.427 29.460 -0.002 0.000 1.376 186 W HN -0.249 nan 8.180 nan 0.000 0.507 187 P HA -0.082 nan 4.420 nan 0.000 0.252 187 P C 1.327 178.358 177.300 -0.448 0.000 1.265 187 P CA 1.066 63.392 63.100 -1.289 0.000 0.775 187 P CB 0.453 31.413 31.700 -1.233 0.000 1.128 188 S N 0.479 116.057 115.700 -0.204 0.000 2.427 188 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 188 S C 1.017 175.595 174.600 -0.036 0.000 1.045 188 S CA 1.238 59.390 58.200 -0.080 0.000 1.154 188 S CB -0.407 62.785 63.200 -0.013 0.000 1.093 188 S HN 0.163 nan 8.310 nan 0.000 0.422 189 E N 1.395 121.619 120.200 0.039 0.000 2.242 189 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 189 E C -0.399 176.292 176.600 0.151 0.000 1.002 189 E CA -0.149 56.299 56.400 0.079 0.000 0.841 189 E CB 1.396 31.153 29.700 0.094 0.000 1.109 189 E HN 0.368 nan 8.360 nan 0.000 0.394 190 T N 1.205 115.839 114.554 0.134 0.000 2.930 190 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 190 T C -0.061 174.792 174.700 0.256 0.000 1.045 190 T CA -0.144 62.070 62.100 0.190 0.000 1.134 190 T CB 0.455 69.398 68.868 0.125 0.000 0.961 190 T HN 0.083 nan 8.240 nan 0.000 0.545 191 V N 3.742 123.862 119.914 0.344 0.000 2.525 191 V HA 0.520 4.640 4.120 -0.000 0.000 0.299 191 V C -0.127 176.159 176.094 0.319 0.000 1.034 191 V CA -0.707 61.774 62.300 0.302 0.000 0.863 191 V CB 2.234 34.172 31.823 0.192 0.000 0.999 191 V HN 1.013 nan 8.190 nan 0.000 0.423 192 T N 3.237 117.967 114.554 0.294 0.000 2.916 192 T HA 0.391 4.741 4.350 -0.000 0.000 0.298 192 T C -0.355 174.352 174.700 0.012 0.000 1.031 192 T CA -0.491 61.712 62.100 0.171 0.000 0.993 192 T CB 1.404 70.323 68.868 0.085 0.000 1.045 192 T HN 0.945 nan 8.240 nan 0.000 0.454 193 c N 3.225 121.636 118.600 -0.316 0.000 2.330 193 c HA 0.702 5.272 4.570 -0.000 0.000 0.344 193 c C -0.094 173.713 174.090 -0.471 0.000 1.273 193 c CA -1.087 54.709 56.329 -0.888 0.000 1.879 193 c CB -0.418 41.212 42.510 -1.468 0.000 2.376 193 c HN 0.769 nan 8.230 nan 0.000 0.534 194 N N 2.961 121.403 118.700 -0.431 0.000 2.444 194 N HA 0.493 5.232 4.740 -0.000 0.000 0.262 194 N C -1.072 174.283 175.510 -0.258 0.000 0.974 194 N CA -0.239 52.658 53.050 -0.256 0.000 0.933 194 N CB 1.997 40.380 38.487 -0.173 0.000 1.137 194 N HN 0.652 nan 8.380 nan 0.000 0.498 195 V N 1.115 120.902 119.914 -0.211 0.000 2.448 195 V HA 0.714 4.833 4.120 -0.000 0.000 0.295 195 V C -0.129 175.880 176.094 -0.143 0.000 1.025 195 V CA -0.814 61.368 62.300 -0.196 0.000 0.859 195 V CB 1.403 33.099 31.823 -0.213 0.000 0.988 195 V HN 0.772 nan 8.190 nan 0.000 0.431 196 A N 3.153 125.896 122.820 -0.128 0.000 2.355 196 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 196 A C -1.048 176.504 177.584 -0.054 0.000 1.094 196 A CA -0.479 51.507 52.037 -0.084 0.000 0.764 196 A CB 0.975 19.928 19.000 -0.078 0.000 1.230 196 A HN 1.009 nan 8.150 nan 0.000 0.448 197 H N 3.469 122.449 119.070 -0.150 0.000 2.716 197 H HA 0.440 4.996 4.556 -0.000 0.000 0.260 197 H C -2.540 172.735 175.328 -0.087 0.000 1.280 197 H CA -1.857 54.100 56.048 -0.151 0.000 1.506 197 H CB 1.423 31.081 29.762 -0.173 0.000 1.514 197 H HN 0.325 nan 8.280 nan 0.000 0.502 198 P HA -0.218 nan 4.420 nan 0.000 0.216 198 P C 1.374 178.491 177.300 -0.305 0.000 1.154 198 P CA 2.273 65.235 63.100 -0.231 0.000 0.865 198 P CB 0.204 31.805 31.700 -0.166 0.000 0.789 199 A N -0.122 122.388 122.820 -0.516 0.000 1.948 199 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 199 A C 2.119 179.561 177.584 -0.236 0.000 1.177 199 A CA 2.461 54.272 52.037 -0.377 0.000 0.636 199 A CB -1.431 17.329 19.000 -0.400 0.000 0.815 199 A HN 0.379 nan 8.150 nan 0.000 0.449 200 S N -2.063 113.481 115.700 -0.261 0.000 2.568 200 S HA 0.324 4.794 4.470 -0.000 0.000 0.232 200 S C 0.628 175.223 174.600 -0.008 0.000 0.975 200 S CA 0.883 59.086 58.200 0.004 0.000 0.949 200 S CB -0.243 63.100 63.200 0.237 0.000 0.829 200 S HN 1.383 nan 8.310 nan 0.000 0.479 201 S N 0.696 116.353 115.700 -0.071 0.000 3.549 201 S HA -0.162 4.308 4.470 -0.000 0.000 0.366 201 S C 0.055 174.644 174.600 -0.018 0.000 1.012 201 S CA 1.001 59.174 58.200 -0.046 0.000 1.141 201 S CB -2.116 61.066 63.200 -0.031 0.000 0.910 201 S HN 0.777 nan 8.310 nan 0.000 0.471 202 T N 1.949 116.503 114.554 0.001 0.000 2.867 202 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 202 T C -0.346 174.345 174.700 -0.015 0.000 1.000 202 T CA -0.530 61.578 62.100 0.013 0.000 1.042 202 T CB 1.537 70.438 68.868 0.055 0.000 0.973 202 T HN 0.362 nan 8.240 nan 0.000 0.465 203 K N 2.476 122.859 120.400 -0.029 0.000 2.652 203 K HA 0.586 4.906 4.320 -0.000 0.000 0.249 203 K C -1.878 174.690 176.600 -0.053 0.000 0.986 203 K CA -0.502 55.757 56.287 -0.046 0.000 0.867 203 K CB 0.993 33.469 32.500 -0.041 0.000 1.201 203 K HN 0.379 nan 8.250 nan 0.000 0.450 204 V N 3.269 123.137 119.914 -0.076 0.000 2.656 204 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 204 V C -1.176 174.860 176.094 -0.097 0.000 1.051 204 V CA -0.816 61.436 62.300 -0.080 0.000 0.893 204 V CB 2.191 33.957 31.823 -0.094 0.000 0.999 204 V HN 0.768 nan 8.190 nan 0.000 0.426 205 D N 3.444 123.799 120.400 -0.075 0.000 2.471 205 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 205 D C -0.498 175.770 176.300 -0.053 0.000 1.116 205 D CA -0.501 53.453 54.000 -0.077 0.000 0.853 205 D CB 1.276 42.046 40.800 -0.050 0.000 1.123 205 D HN 0.135 nan 8.370 nan 0.000 0.540 206 K N 2.122 122.479 120.400 -0.072 0.000 2.316 206 K HA 0.265 4.585 4.320 -0.000 0.000 0.267 206 K C -0.163 176.454 176.600 0.029 0.000 1.025 206 K CA -0.602 55.673 56.287 -0.020 0.000 0.896 206 K CB 1.662 34.144 32.500 -0.029 0.000 1.124 206 K HN 0.313 nan 8.250 nan 0.000 0.451 207 K N 3.777 124.220 120.400 0.071 0.000 2.298 207 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 207 K C -0.225 176.486 176.600 0.184 0.000 1.032 207 K CA -0.304 56.062 56.287 0.131 0.000 0.958 207 K CB 0.529 33.099 32.500 0.117 0.000 0.978 207 K HN 0.496 nan 8.250 nan 0.000 0.472 208 I N 6.093 126.826 120.570 0.272 0.000 2.301 208 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 208 I C -0.093 176.300 176.117 0.460 0.000 1.046 208 I CA -0.907 60.588 61.300 0.326 0.000 1.282 208 I CB 1.058 39.225 38.000 0.279 0.000 1.409 208 I HN 0.345 nan 8.210 nan 0.000 0.484 209 V N 5.965 126.080 119.914 0.335 0.000 2.472 209 V HA 0.602 4.721 4.120 -0.000 0.000 0.290 209 V C -2.155 174.117 176.094 0.297 0.000 1.037 209 V CA -1.952 60.504 62.300 0.260 0.000 0.908 209 V CB 0.912 32.817 31.823 0.137 0.000 0.985 209 V HN 0.517 nan 8.190 nan 0.000 0.454 210 P HA 0.201 nan 4.420 nan 0.000 0.269 210 P C -0.598 176.770 177.300 0.113 0.000 1.215 210 P CA -0.361 62.830 63.100 0.151 0.000 0.780 210 P CB 0.570 32.144 31.700 -0.210 0.000 0.898 211 R N 2.442 123.022 120.500 0.134 0.000 2.345 211 R HA 0.067 4.407 4.340 -0.000 0.000 0.331 211 R C 0.671 176.999 176.300 0.047 0.000 1.067 211 R CA 0.101 56.253 56.100 0.087 0.000 0.962 211 R CB -0.321 30.033 30.300 0.090 0.000 0.987 211 R HN 0.579 nan 8.270 nan 0.000 0.451 212 D N 1.636 122.054 120.400 0.031 0.000 1.825 212 D HA -0.056 4.584 4.640 -0.000 0.000 0.312 212 D C 0.798 177.107 176.300 0.015 0.000 1.066 212 D CA -0.049 53.958 54.000 0.012 0.000 0.826 212 D CB 0.095 40.900 40.800 0.007 0.000 1.144 212 D HN 0.567 nan 8.370 nan 0.000 0.392 213 C N 0.000 119.307 119.300 0.012 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.025 59.018 0.011 0.000 1.963 213 C CB 0.000 27.749 27.740 0.015 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568