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 1nj9_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKV ScKASGYSFT DYNMYWVKQN HGESLEWIAY DATA SEQUENCE IPSNGDTFYN QKFQGKATVT LDKSSSTAFM HLTSEDSAVY YcARGGGLFX DATA SEQUENCE AFWGQGTLVT VSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSPRPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 0.000 176.673 176.600 0.121 0.000 1.382 1 E CA 0.000 56.453 56.400 0.088 0.000 0.976 1 E CB 0.000 29.749 29.700 0.082 0.000 0.812 2 V N 2.682 122.696 119.914 0.166 0.000 2.539 2 V HA 0.018 4.098 4.120 -0.065 0.000 0.300 2 V C -0.211 175.995 176.094 0.187 0.000 1.019 2 V CA 1.105 63.547 62.300 0.236 0.000 1.160 2 V CB 0.364 32.323 31.823 0.227 0.000 0.901 2 V HN 0.203 nan 8.190 nan 0.000 0.481 3 Q N 4.125 124.036 119.800 0.185 0.000 2.271 3 Q HA 0.578 4.879 4.340 -0.065 0.000 0.268 3 Q C -1.249 174.821 176.000 0.117 0.000 1.021 3 Q CA -0.492 55.375 55.803 0.107 0.000 0.802 3 Q CB 2.049 30.826 28.738 0.064 0.000 1.282 3 Q HN 0.658 nan 8.270 nan 0.000 0.431 4 L N 3.428 124.692 121.223 0.067 0.000 2.603 4 L HA 0.327 4.628 4.340 -0.065 0.000 0.242 4 L C -0.730 176.152 176.870 0.019 0.000 1.169 4 L CA -0.154 54.721 54.840 0.058 0.000 1.029 4 L CB 0.817 42.901 42.059 0.041 0.000 1.361 4 L HN 0.516 nan 8.230 nan 0.000 0.439 5 Q N 1.455 121.264 119.800 0.015 0.000 2.325 5 Q HA 0.174 4.475 4.340 -0.065 0.000 0.256 5 Q C -0.280 175.726 176.000 0.009 0.000 1.142 5 Q CA 0.262 56.069 55.803 0.007 0.000 0.902 5 Q CB 0.298 29.038 28.738 0.004 0.000 1.350 5 Q HN 0.439 nan 8.270 nan 0.000 0.449 6 Q N 1.234 121.043 119.800 0.016 0.000 2.299 6 Q HA 0.207 4.507 4.340 -0.065 0.000 0.246 6 Q C -0.014 176.012 176.000 0.043 0.000 0.935 6 Q CA -0.399 55.426 55.803 0.037 0.000 0.887 6 Q CB 1.117 29.875 28.738 0.033 0.000 1.223 6 Q HN 0.716 nan 8.270 nan 0.000 0.439 7 S N 0.505 116.250 115.700 0.075 0.000 2.579 7 S HA 0.247 4.678 4.470 -0.065 0.000 0.275 7 S C 0.596 175.225 174.600 0.048 0.000 1.345 7 S CA -0.572 57.671 58.200 0.071 0.000 1.031 7 S CB 0.613 63.877 63.200 0.106 0.000 0.892 7 S HN 0.725 nan 8.310 nan 0.000 0.529 8 G N 1.812 110.634 108.800 0.036 0.000 2.568 8 G HA2 0.353 4.274 3.960 -0.065 0.000 0.231 8 G HA3 0.353 4.274 3.960 -0.065 0.000 0.231 8 G C -2.609 172.303 174.900 0.021 0.000 1.261 8 G CA -0.940 44.173 45.100 0.021 0.000 0.855 8 G HN 0.604 nan 8.290 nan 0.000 0.576 9 P HA 0.121 nan 4.420 nan 0.000 0.268 9 P C -0.147 177.166 177.300 0.022 0.000 1.208 9 P CA 0.208 63.319 63.100 0.019 0.000 0.777 9 P CB 0.746 32.451 31.700 0.008 0.000 0.875 10 E N 1.546 121.767 120.200 0.034 0.000 2.281 10 E HA 0.676 4.987 4.350 -0.065 0.000 0.262 10 E C -0.573 176.057 176.600 0.051 0.000 0.933 10 E CA -0.758 55.660 56.400 0.029 0.000 0.809 10 E CB 1.784 31.491 29.700 0.011 0.000 1.242 10 E HN 0.349 nan 8.360 nan 0.000 0.418 11 L N -1.383 119.870 121.223 0.050 0.000 2.614 11 L HA 0.686 4.987 4.340 -0.065 0.000 0.264 11 L C -0.788 176.123 176.870 0.069 0.000 0.940 11 L CA -0.833 54.055 54.840 0.079 0.000 0.903 11 L CB 1.600 43.706 42.059 0.079 0.000 1.306 11 L HN 0.393 nan 8.230 nan 0.000 0.410 12 V N 0.748 120.710 119.914 0.080 0.000 3.181 12 V HA 0.769 4.850 4.120 -0.065 0.000 0.307 12 V C -0.865 175.269 176.094 0.065 0.000 1.310 12 V CA -0.855 61.479 62.300 0.056 0.000 1.067 12 V CB 2.297 34.136 31.823 0.026 0.000 1.081 12 V HN 0.842 nan 8.190 nan 0.000 0.453 13 K N 1.240 121.666 120.400 0.043 0.000 2.123 13 K HA 0.721 5.002 4.320 -0.065 0.000 0.248 13 K C -2.826 173.791 176.600 0.028 0.000 0.969 13 K CA -1.993 54.315 56.287 0.035 0.000 0.882 13 K CB 1.026 33.540 32.500 0.023 0.000 1.080 13 K HN 0.550 nan 8.250 nan 0.000 0.441 14 P HA -0.048 nan 4.420 nan 0.000 0.267 14 P C 0.565 177.875 177.300 0.016 0.000 1.201 14 P CA 0.888 64.001 63.100 0.022 0.000 0.775 14 P CB 0.430 32.139 31.700 0.015 0.000 0.854 15 G N -0.009 108.801 108.800 0.017 0.000 2.234 15 G HA2 -0.216 3.705 3.960 -0.065 0.000 0.260 15 G HA3 -0.216 3.705 3.960 -0.065 0.000 0.260 15 G C 0.512 175.419 174.900 0.012 0.000 0.987 15 G CA 0.192 45.300 45.100 0.013 0.000 0.625 15 G HN 0.861 nan 8.290 nan 0.000 0.532 16 A N -0.199 122.626 122.820 0.009 0.000 2.272 16 A HA 0.854 5.134 4.320 -0.065 0.000 0.275 16 A C 0.730 178.305 177.584 -0.016 0.000 1.096 16 A CA 0.978 53.015 52.037 0.000 0.000 0.822 16 A CB 0.843 19.843 19.000 -0.001 0.000 1.088 16 A HN 2.034 nan 8.150 nan 0.000 0.495 17 S N -0.753 114.923 115.700 -0.040 0.000 2.538 17 S HA 0.665 5.096 4.470 -0.065 0.000 0.288 17 S C -0.596 173.864 174.600 -0.234 0.000 1.108 17 S CA 0.007 58.136 58.200 -0.119 0.000 0.971 17 S CB 0.990 64.191 63.200 0.002 0.000 1.041 17 S HN 2.051 nan 8.310 nan 0.000 0.483 18 V N 0.256 119.943 119.914 -0.379 0.000 2.960 18 V HA 0.838 4.919 4.120 -0.065 0.000 0.315 18 V C -0.738 175.050 176.094 -0.511 0.000 1.087 18 V CA -0.998 61.092 62.300 -0.350 0.000 0.982 18 V CB 1.634 33.308 31.823 -0.248 0.000 1.039 18 V HN 1.150 nan 8.190 nan 0.000 0.437 19 K N 2.241 122.454 120.400 -0.311 0.000 2.463 19 K HA 0.730 5.010 4.320 -0.065 0.000 0.255 19 K C -1.675 174.868 176.600 -0.095 0.000 0.942 19 K CA -0.571 55.581 56.287 -0.225 0.000 0.814 19 K CB 2.096 34.530 32.500 -0.110 0.000 1.122 19 K HN 0.739 nan 8.250 nan 0.000 0.425 20 V N 3.315 123.150 119.914 -0.132 0.000 2.481 20 V HA 0.332 4.413 4.120 -0.065 0.000 0.286 20 V C -0.114 176.135 176.094 0.258 0.000 1.042 20 V CA -0.568 61.738 62.300 0.011 0.000 0.928 20 V CB 1.419 33.201 31.823 -0.068 0.000 0.986 20 V HN 0.902 nan 8.190 nan 0.000 0.462 21 S N 4.078 119.960 115.700 0.305 0.000 2.475 21 S HA 0.448 4.879 4.470 -0.065 0.000 0.298 21 S C -0.560 174.119 174.600 0.132 0.000 1.119 21 S CA -0.621 57.694 58.200 0.192 0.000 1.085 21 S CB 1.377 64.744 63.200 0.279 0.000 1.028 21 S HN 0.934 nan 8.310 nan 0.000 0.489 22 c N 6.056 124.647 118.600 -0.014 0.000 2.653 22 c HA 0.526 5.057 4.570 -0.065 0.000 0.291 22 c C -0.182 173.857 174.090 -0.086 0.000 1.064 22 c CA -0.729 55.596 56.329 -0.006 0.000 1.469 22 c CB -0.803 41.671 42.510 -0.059 0.000 1.861 22 c HN 1.017 nan 8.230 nan 0.000 0.434 23 K N 3.486 123.842 120.400 -0.073 0.000 2.218 23 K HA 0.671 4.952 4.320 -0.065 0.000 0.276 23 K C -0.120 176.458 176.600 -0.036 0.000 1.022 23 K CA 0.083 56.312 56.287 -0.096 0.000 0.946 23 K CB 1.330 33.781 32.500 -0.082 0.000 1.000 23 K HN 0.818 nan 8.250 nan 0.000 0.468 24 A N 2.046 124.831 122.820 -0.059 0.000 2.350 24 A HA 0.575 4.856 4.320 -0.065 0.000 0.324 24 A C -0.839 176.703 177.584 -0.070 0.000 1.118 24 A CA -0.558 51.506 52.037 0.044 0.000 0.783 24 A CB 1.384 20.520 19.000 0.227 0.000 1.236 24 A HN 0.755 nan 8.150 nan 0.000 0.457 25 S N 0.219 115.936 115.700 0.029 0.000 2.607 25 S HA 0.709 5.140 4.470 -0.065 0.000 0.273 25 S C 0.478 175.145 174.600 0.111 0.000 1.148 25 S CA 0.445 58.635 58.200 -0.017 0.000 0.833 25 S CB 1.121 64.323 63.200 0.004 0.000 1.130 25 S HN 2.706 nan 8.310 nan 0.000 0.470 26 G N 0.200 109.047 108.800 0.078 0.000 2.176 26 G HA2 -0.101 3.820 3.960 -0.065 0.000 0.253 26 G HA3 -0.101 3.820 3.960 -0.065 0.000 0.253 26 G C -0.235 174.832 174.900 0.278 0.000 0.979 26 G CA 1.043 46.245 45.100 0.170 0.000 0.641 26 G HN 2.166 nan 8.290 nan 0.000 0.530 27 Y N -1.753 118.606 120.300 0.099 0.000 2.713 27 Y HA 0.732 5.243 4.550 -0.065 0.000 0.335 27 Y C -0.146 175.864 175.900 0.184 0.000 1.222 27 Y CA -1.067 57.115 58.100 0.137 0.000 1.061 27 Y CB 0.327 38.865 38.460 0.130 0.000 1.314 27 Y HN 0.266 nan 8.280 nan 0.000 0.453 28 S N 2.119 117.983 115.700 0.275 0.000 2.481 28 S HA 0.131 4.562 4.470 -0.065 0.000 0.276 28 S C 0.263 174.993 174.600 0.217 0.000 1.247 28 S CA -0.550 57.748 58.200 0.163 0.000 1.053 28 S CB 0.203 63.504 63.200 0.169 0.000 0.925 28 S HN 0.634 nan 8.310 nan 0.000 0.491 29 F N 3.795 123.669 119.950 -0.127 0.000 2.234 29 F HA -0.102 4.385 4.527 -0.066 0.000 0.299 29 F C 2.192 178.047 175.800 0.092 0.000 1.087 29 F CA 1.410 59.373 58.000 -0.060 0.000 1.340 29 F CB -0.654 38.277 39.000 -0.114 0.000 1.031 29 F HN 0.581 nan 8.300 nan 0.000 0.500 30 T N -1.682 112.893 114.554 0.034 0.000 3.067 30 T HA -0.056 4.255 4.350 -0.065 0.000 0.261 30 T C 1.245 175.876 174.700 -0.115 0.000 1.110 30 T CA 0.926 62.984 62.100 -0.071 0.000 1.113 30 T CB -0.202 68.665 68.868 -0.001 0.000 0.917 30 T HN 0.117 nan 8.240 nan 0.000 0.499 31 D N 0.303 120.621 120.400 -0.136 0.000 2.317 31 D HA 0.099 4.700 4.640 -0.065 0.000 0.211 31 D C -0.255 175.638 176.300 -0.679 0.000 0.966 31 D CA 0.704 54.444 54.000 -0.433 0.000 0.876 31 D CB 0.094 40.519 40.800 -0.625 0.000 0.927 31 D HN 0.480 nan 8.370 nan 0.000 0.519 32 Y N -0.148 120.156 120.300 0.007 0.000 2.545 32 Y HA 0.335 4.846 4.550 -0.065 0.000 0.348 32 Y C 0.292 176.140 175.900 -0.086 0.000 1.002 32 Y CA -1.463 56.618 58.100 -0.031 0.000 1.039 32 Y CB 1.102 39.548 38.460 -0.022 0.000 1.271 32 Y HN -0.356 nan 8.280 nan 0.000 0.467 33 N N 1.589 120.326 118.700 0.062 0.000 2.525 33 N HA 0.315 5.016 4.740 -0.065 0.000 0.271 33 N C -0.949 174.488 175.510 -0.121 0.000 1.194 33 N CA -0.352 52.628 53.050 -0.117 0.000 0.964 33 N CB 0.723 38.957 38.487 -0.421 0.000 1.126 33 N HN 0.531 nan 8.380 nan 0.000 0.452 34 M N 2.304 121.801 119.600 -0.171 0.000 2.227 34 M HA 0.381 4.822 4.480 -0.065 0.000 0.335 34 M C -1.835 174.356 176.300 -0.182 0.000 1.053 34 M CA -0.591 54.647 55.300 -0.103 0.000 0.973 34 M CB 0.514 33.081 32.600 -0.054 0.000 1.623 34 M HN 0.375 nan 8.290 nan 0.000 0.434 35 Y N 2.930 123.205 120.300 -0.043 0.000 2.377 35 Y HA 0.492 5.002 4.550 -0.066 0.000 0.339 35 Y C -1.178 174.630 175.900 -0.155 0.000 1.011 35 Y CA -0.154 58.019 58.100 0.122 0.000 1.093 35 Y CB 1.258 39.879 38.460 0.268 0.000 1.201 35 Y HN 0.687 nan 8.280 nan 0.000 0.455 36 W N 3.374 124.790 121.300 0.193 0.000 2.298 36 W HA 0.609 5.230 4.660 -0.066 0.000 0.327 36 W C -0.735 175.785 176.519 0.002 0.000 0.988 36 W CA -0.617 56.771 57.345 0.071 0.000 1.448 36 W CB 1.207 30.671 29.460 0.007 0.000 1.243 36 W HN 0.232 nan 8.180 nan 0.000 0.388 37 V N 4.390 124.440 119.914 0.228 0.000 2.716 37 V HA 0.469 4.550 4.120 -0.065 0.000 0.304 37 V C -0.297 175.912 176.094 0.192 0.000 1.053 37 V CA -0.977 61.419 62.300 0.160 0.000 0.984 37 V CB 1.748 33.625 31.823 0.089 0.000 1.021 37 V HN 0.400 nan 8.190 nan 0.000 0.467 38 K N 5.240 125.663 120.400 0.040 0.000 2.413 38 K HA 0.503 4.784 4.320 -0.065 0.000 0.257 38 K C -0.803 175.767 176.600 -0.050 0.000 0.946 38 K CA -0.547 55.666 56.287 -0.123 0.000 0.823 38 K CB 1.339 33.678 32.500 -0.268 0.000 1.109 38 K HN 0.731 nan 8.250 nan 0.000 0.427 39 Q N 5.085 124.852 119.800 -0.056 0.000 2.368 39 Q HA 0.177 4.478 4.340 -0.065 0.000 0.263 39 Q C -1.224 174.688 176.000 -0.146 0.000 1.009 39 Q CA -0.716 55.072 55.803 -0.024 0.000 0.818 39 Q CB 0.936 29.733 28.738 0.099 0.000 1.239 39 Q HN 0.829 nan 8.270 nan 0.000 0.464 40 N N 3.403 122.040 118.700 -0.105 0.000 2.405 40 N HA 0.154 4.855 4.740 -0.065 0.000 0.299 40 N C -0.690 174.767 175.510 -0.088 0.000 1.075 40 N CA -0.621 52.344 53.050 -0.141 0.000 0.884 40 N CB 0.831 39.334 38.487 0.026 0.000 1.194 40 N HN 0.636 nan 8.380 nan 0.000 0.491 41 H N 1.233 120.329 119.070 0.044 0.000 3.241 41 H HA -0.077 4.452 4.556 -0.044 0.000 0.236 41 H C 1.486 176.842 175.328 0.047 0.000 0.801 41 H CA 1.577 57.656 56.048 0.050 0.000 1.394 41 H CB -0.478 29.322 29.762 0.063 0.000 1.482 41 H HN 1.002 nan 8.280 nan 0.000 0.500 42 G N 3.598 112.464 108.800 0.111 0.000 2.454 42 G HA2 -0.346 3.575 3.960 -0.065 0.000 0.225 42 G HA3 -0.346 3.575 3.960 -0.065 0.000 0.225 42 G C 1.017 175.953 174.900 0.061 0.000 1.138 42 G CA 0.275 45.425 45.100 0.082 0.000 0.667 42 G HN 0.579 nan 8.290 nan 0.000 0.512 43 E N 1.531 121.772 120.200 0.068 0.000 2.511 43 E HA 0.346 4.657 4.350 -0.065 0.000 0.196 43 E C 1.274 177.903 176.600 0.049 0.000 1.066 43 E CA 0.495 56.932 56.400 0.062 0.000 0.871 43 E CB 0.031 29.779 29.700 0.079 0.000 0.863 43 E HN 0.559 nan 8.360 nan 0.000 0.520 44 S N -0.142 115.574 115.700 0.028 0.000 3.118 44 S HA -0.244 4.187 4.470 -0.065 0.000 0.631 44 S C 0.355 174.965 174.600 0.017 0.000 2.944 44 S CA 0.346 58.551 58.200 0.008 0.000 3.398 44 S CB -0.673 62.530 63.200 0.005 0.000 0.312 44 S HN 0.331 nan 8.310 nan 0.000 1.625 45 L N 1.746 122.976 121.223 0.013 0.000 2.485 45 L HA 0.250 4.551 4.340 -0.065 0.000 0.275 45 L C 0.626 177.555 176.870 0.100 0.000 1.207 45 L CA 0.822 55.688 54.840 0.043 0.000 0.855 45 L CB 0.074 42.152 42.059 0.031 0.000 1.114 45 L HN 0.537 nan 8.230 nan 0.000 0.485 46 E N 2.240 122.514 120.200 0.123 0.000 2.287 46 E HA 0.089 4.400 4.350 -0.065 0.000 0.274 46 E C -1.638 175.084 176.600 0.203 0.000 0.896 46 E CA -0.622 55.894 56.400 0.194 0.000 0.788 46 E CB 1.986 31.813 29.700 0.211 0.000 1.244 46 E HN 0.432 nan 8.360 nan 0.000 0.408 47 W N 6.085 127.459 121.300 0.123 0.000 2.266 47 W HA 0.225 4.846 4.660 -0.065 0.000 0.317 47 W C 0.147 176.742 176.519 0.127 0.000 1.310 47 W CA 0.038 57.458 57.345 0.124 0.000 1.207 47 W CB 0.399 29.978 29.460 0.199 0.000 1.199 47 W HN 0.623 nan 8.180 nan 0.000 0.544 48 I N 3.756 123.876 120.570 -0.750 0.000 3.132 48 I HA 0.396 4.527 4.170 -0.065 0.000 0.255 48 I C 0.931 176.423 176.117 -1.041 0.000 1.118 48 I CA 0.390 61.176 61.300 -0.856 0.000 1.463 48 I CB -0.346 37.268 38.000 -0.642 0.000 1.356 48 I HN 0.472 nan 8.210 nan 0.000 0.463 49 A N -0.101 121.995 122.820 -1.207 0.000 2.483 49 A HA 0.614 4.895 4.320 -0.065 0.000 0.294 49 A C -2.082 175.505 177.584 0.005 0.000 1.077 49 A CA -0.380 51.141 52.037 -0.860 0.000 0.633 49 A CB 0.963 19.618 19.000 -0.576 0.000 1.318 49 A HN 0.286 nan 8.150 nan 0.000 0.455 50 Y N -1.122 119.265 120.300 0.146 0.000 2.552 50 Y HA 0.819 5.330 4.550 -0.066 0.000 0.337 50 Y C -0.784 175.177 175.900 0.102 0.000 1.094 50 Y CA -0.803 57.368 58.100 0.118 0.000 1.028 50 Y CB 0.758 39.135 38.460 -0.138 0.000 1.321 50 Y HN 1.087 nan 8.280 nan 0.000 0.456 51 I N 2.526 123.246 120.570 0.250 0.000 4.120 51 I HA 0.717 4.848 4.170 -0.065 0.000 0.239 51 I C -2.354 173.896 176.117 0.222 0.000 1.195 51 I CA -2.426 58.979 61.300 0.175 0.000 1.348 51 I CB 2.744 40.823 38.000 0.132 0.000 1.409 51 I HN 0.586 nan 8.210 nan 0.000 0.474 52 P HA 0.211 nan 4.420 nan 0.000 0.491 52 P C 0.562 177.838 177.300 -0.041 0.000 1.114 52 P CA 0.167 63.202 63.100 -0.107 0.000 2.071 52 P CB 0.852 32.339 31.700 -0.354 0.000 1.292 53 S N 0.950 116.629 115.700 -0.035 0.000 2.507 53 S HA -0.088 4.343 4.470 -0.065 0.000 0.235 53 S C 1.086 175.699 174.600 0.022 0.000 0.988 53 S CA 1.581 59.771 58.200 -0.017 0.000 0.944 53 S CB -0.829 62.351 63.200 -0.033 0.000 0.762 53 S HN 0.324 nan 8.310 nan 0.000 0.526 54 N N -1.415 117.315 118.700 0.050 0.000 1.952 54 N HA 0.277 4.978 4.740 -0.065 0.000 0.228 54 N C 0.996 176.534 175.510 0.048 0.000 1.398 54 N CA 0.481 53.568 53.050 0.061 0.000 0.817 54 N CB -0.188 38.363 38.487 0.107 0.000 1.101 54 N HN 0.229 nan 8.380 nan 0.000 0.498 55 G N 0.305 109.133 108.800 0.047 0.000 2.498 55 G HA2 -0.350 3.571 3.960 -0.065 0.000 0.229 55 G HA3 -0.350 3.571 3.960 -0.065 0.000 0.229 55 G C -0.182 174.727 174.900 0.016 0.000 1.156 55 G CA 0.413 45.534 45.100 0.035 0.000 0.680 55 G HN 0.600 nan 8.290 nan 0.000 0.512 56 D N 2.288 122.682 120.400 -0.011 0.000 2.443 56 D HA 0.485 5.086 4.640 -0.065 0.000 0.239 56 D C 1.134 177.299 176.300 -0.225 0.000 1.136 56 D CA 1.158 55.072 54.000 -0.143 0.000 0.879 56 D CB 0.751 41.407 40.800 -0.240 0.000 1.195 56 D HN 0.616 nan 8.370 nan 0.000 0.443 57 T N -0.081 114.248 114.554 -0.375 0.000 2.925 57 T HA 0.659 4.970 4.350 -0.065 0.000 0.285 57 T C -0.394 173.844 174.700 -0.770 0.000 1.021 57 T CA -0.824 61.035 62.100 -0.402 0.000 1.042 57 T CB 0.720 69.413 68.868 -0.291 0.000 1.037 57 T HN 0.183 nan 8.240 nan 0.000 0.481 58 F N 0.967 120.586 119.950 -0.552 0.000 2.518 58 F HA 0.564 5.051 4.527 -0.066 0.000 0.323 58 F C -0.719 174.870 175.800 -0.352 0.000 1.129 58 F CA -1.179 56.593 58.000 -0.380 0.000 0.920 58 F CB 1.458 40.093 39.000 -0.609 0.000 1.160 58 F HN 0.571 nan 8.300 nan 0.000 0.440 59 Y N 0.949 121.323 120.300 0.123 0.000 2.487 59 Y HA 0.351 4.862 4.550 -0.066 0.000 0.337 59 Y C 0.244 176.189 175.900 0.076 0.000 1.076 59 Y CA -1.100 56.997 58.100 -0.005 0.000 1.115 59 Y CB 1.355 39.820 38.460 0.009 0.000 1.235 59 Y HN 0.497 nan 8.280 nan 0.000 0.468 60 N N 1.759 120.545 118.700 0.144 0.000 2.497 60 N HA -0.011 4.690 4.740 -0.065 0.000 0.271 60 N C 0.673 176.364 175.510 0.302 0.000 1.142 60 N CA 0.200 53.447 53.050 0.327 0.000 0.965 60 N CB 1.348 40.114 38.487 0.465 0.000 1.077 60 N HN 0.843 nan 8.380 nan 0.000 0.462 61 Q N 2.697 122.638 119.800 0.234 0.000 2.226 61 Q HA -0.125 4.176 4.340 -0.065 0.000 0.204 61 Q C 1.085 177.104 176.000 0.032 0.000 0.975 61 Q CA 1.277 57.157 55.803 0.128 0.000 0.866 61 Q CB 0.116 28.917 28.738 0.106 0.000 0.915 61 Q HN 0.615 nan 8.270 nan 0.000 0.440 62 K N -1.019 119.355 120.400 -0.044 0.000 2.525 62 K HA -0.064 4.216 4.320 -0.065 0.000 0.192 62 K C 0.055 176.346 176.600 -0.516 0.000 1.029 62 K CA 0.406 56.518 56.287 -0.291 0.000 1.029 62 K CB 0.313 32.561 32.500 -0.420 0.000 0.814 62 K HN 0.189 nan 8.250 nan 0.000 0.503 63 F N -0.562 119.414 119.950 0.045 0.000 2.819 63 F HA 0.177 4.663 4.527 -0.069 0.000 0.325 63 F C 1.866 177.646 175.800 -0.033 0.000 1.041 63 F CA -0.457 57.561 58.000 0.031 0.000 1.184 63 F CB 0.020 39.052 39.000 0.053 0.000 1.019 63 F HN -0.092 nan 8.300 nan 0.000 0.590 64 Q N 0.613 120.467 119.800 0.091 0.000 2.146 64 Q HA -0.272 4.029 4.340 -0.065 0.000 0.217 64 Q C 2.339 178.181 176.000 -0.263 0.000 1.023 64 Q CA 2.342 58.047 55.803 -0.164 0.000 0.903 64 Q CB -0.742 27.944 28.738 -0.087 0.000 0.990 64 Q HN 0.517 nan 8.270 nan 0.000 0.413 65 G N -0.882 107.847 108.800 -0.119 0.000 2.551 65 G HA2 -0.146 3.775 3.960 -0.065 0.000 0.216 65 G HA3 -0.146 3.775 3.960 -0.065 0.000 0.216 65 G C 1.306 176.175 174.900 -0.052 0.000 1.137 65 G CA 0.642 45.680 45.100 -0.104 0.000 0.798 65 G HN 0.111 nan 8.290 nan 0.000 0.536 66 K N 0.596 121.004 120.400 0.014 0.000 2.067 66 K HA 0.393 4.674 4.320 -0.065 0.000 0.203 66 K C 1.170 177.813 176.600 0.072 0.000 1.048 66 K CA 0.905 57.235 56.287 0.072 0.000 0.954 66 K CB -0.115 32.482 32.500 0.162 0.000 0.737 66 K HN 0.215 nan 8.250 nan 0.000 0.444 67 A N -0.627 122.241 122.820 0.079 0.000 2.311 67 A HA 0.680 4.961 4.320 -0.065 0.000 0.334 67 A C -0.962 176.665 177.584 0.071 0.000 1.139 67 A CA -0.489 51.584 52.037 0.060 0.000 0.830 67 A CB 1.521 20.546 19.000 0.042 0.000 1.234 67 A HN 0.171 nan 8.150 nan 0.000 0.483 68 T N 0.647 115.277 114.554 0.128 0.000 3.071 68 T HA 0.462 4.773 4.350 -0.065 0.000 0.311 68 T C -0.996 173.801 174.700 0.162 0.000 1.042 68 T CA -0.323 61.917 62.100 0.234 0.000 1.028 68 T CB 1.268 70.167 68.868 0.052 0.000 1.068 68 T HN 0.571 nan 8.240 nan 0.000 0.451 69 V N 3.969 124.020 119.914 0.228 0.000 2.439 69 V HA 0.782 4.863 4.120 -0.065 0.000 0.282 69 V C 0.639 176.819 176.094 0.143 0.000 1.039 69 V CA -0.593 61.748 62.300 0.068 0.000 0.913 69 V CB 1.133 32.941 31.823 -0.026 0.000 0.983 69 V HN 1.078 nan 8.190 nan 0.000 0.460 70 T N 2.765 117.445 114.554 0.211 0.000 2.896 70 T HA 0.784 5.095 4.350 -0.065 0.000 0.297 70 T C -1.212 173.696 174.700 0.345 0.000 1.108 70 T CA -0.745 61.497 62.100 0.236 0.000 1.004 70 T CB 1.922 70.910 68.868 0.201 0.000 1.159 70 T HN 0.390 nan 8.240 nan 0.000 0.499 71 L N 1.556 122.962 121.223 0.304 0.000 2.346 71 L HA 0.609 4.910 4.340 -0.065 0.000 0.274 71 L C -0.696 176.389 176.870 0.358 0.000 1.007 71 L CA -0.275 54.779 54.840 0.356 0.000 0.818 71 L CB 1.939 44.173 42.059 0.292 0.000 1.284 71 L HN 0.930 nan 8.230 nan 0.000 0.424 72 D N 3.728 124.346 120.400 0.363 0.000 2.483 72 D HA 0.078 4.679 4.640 -0.065 0.000 0.281 72 D C 0.830 177.218 176.300 0.146 0.000 1.174 72 D CA -0.148 54.016 54.000 0.273 0.000 0.938 72 D CB 0.854 41.878 40.800 0.373 0.000 1.002 72 D HN 0.670 nan 8.370 nan 0.000 0.501 73 K N 0.745 121.284 120.400 0.231 0.000 2.074 73 K HA -0.183 4.098 4.320 -0.065 0.000 0.209 73 K C 1.478 178.101 176.600 0.039 0.000 1.048 73 K CA 1.756 58.172 56.287 0.215 0.000 0.926 73 K CB 0.128 32.770 32.500 0.236 0.000 0.713 73 K HN 0.065 nan 8.250 nan 0.000 0.444 74 S N -0.091 115.636 115.700 0.045 0.000 2.402 74 S HA -0.165 4.266 4.470 -0.065 0.000 0.233 74 S C 1.903 176.479 174.600 -0.039 0.000 1.030 74 S CA 1.623 59.830 58.200 0.013 0.000 1.003 74 S CB -0.269 62.949 63.200 0.031 0.000 0.813 74 S HN 0.619 nan 8.310 nan 0.000 0.477 75 S N 0.300 115.952 115.700 -0.079 0.000 2.603 75 S HA 0.197 4.628 4.470 -0.065 0.000 0.232 75 S C 0.587 174.992 174.600 -0.325 0.000 1.016 75 S CA 0.581 58.700 58.200 -0.135 0.000 0.976 75 S CB -0.266 62.897 63.200 -0.061 0.000 0.921 75 S HN 0.845 nan 8.310 nan 0.000 0.516 76 S N -0.274 115.104 115.700 -0.536 0.000 3.797 76 S HA -0.126 4.305 4.470 -0.065 0.000 0.374 76 S C -0.152 173.728 174.600 -1.201 0.000 0.970 76 S CA 0.714 58.038 58.200 -1.460 0.000 1.177 76 S CB -2.935 59.553 63.200 -1.187 0.000 0.891 76 S HN 0.615 nan 8.310 nan 0.000 0.491 77 T N 1.451 115.654 114.554 -0.584 0.000 2.841 77 T HA 0.763 5.074 4.350 -0.065 0.000 0.285 77 T C 0.212 174.781 174.700 -0.217 0.000 0.991 77 T CA 0.068 61.950 62.100 -0.363 0.000 0.966 77 T CB 1.731 70.356 68.868 -0.406 0.000 0.962 77 T HN 1.147 nan 8.240 nan 0.000 0.438 78 A N 3.118 125.897 122.820 -0.068 0.000 2.316 78 A HA 0.888 5.168 4.320 -0.065 0.000 0.284 78 A C -0.965 176.601 177.584 -0.030 0.000 1.115 78 A CA -0.410 51.724 52.037 0.161 0.000 0.812 78 A CB 0.244 19.450 19.000 0.344 0.000 1.064 78 A HN 0.742 nan 8.150 nan 0.000 0.489 79 F N 0.276 120.482 119.950 0.427 0.000 2.578 79 F HA 0.587 5.075 4.527 -0.066 0.000 0.311 79 F C -0.018 175.662 175.800 -0.200 0.000 1.094 79 F CA -0.457 57.650 58.000 0.179 0.000 0.923 79 F CB 2.390 41.437 39.000 0.079 0.000 1.230 79 F HN 0.548 nan 8.300 nan 0.000 0.450 80 M N 4.354 123.627 119.600 -0.544 0.000 2.190 80 M HA 0.365 4.806 4.480 -0.065 0.000 0.312 80 M C -1.681 174.358 176.300 -0.436 0.000 0.990 80 M CA -0.378 54.384 55.300 -0.897 0.000 0.927 80 M CB 1.258 32.660 32.600 -1.996 0.000 1.571 80 M HN 0.773 nan 8.290 nan 0.000 0.427 81 H N 5.439 124.336 119.070 -0.289 0.000 2.544 81 H HA 0.817 5.334 4.556 -0.064 0.000 0.342 81 H C -1.899 173.308 175.328 -0.201 0.000 1.185 81 H CA -0.242 55.682 56.048 -0.207 0.000 1.264 81 H CB 1.526 31.210 29.762 -0.130 0.000 1.607 81 H HN 0.820 nan 8.280 nan 0.000 0.550 82 L N 1.642 122.878 121.223 0.022 0.000 2.672 82 L HA 0.255 4.556 4.340 -0.065 0.000 0.256 82 L C -0.517 176.381 176.870 0.047 0.000 0.946 82 L CA -0.560 54.301 54.840 0.036 0.000 0.889 82 L CB 2.365 44.436 42.059 0.020 0.000 1.441 82 L HN 0.846 nan 8.230 nan 0.000 0.418 83 T N -3.116 111.479 114.554 0.068 0.000 2.778 83 T HA 0.350 4.660 4.350 -0.065 0.000 0.293 83 T C 0.641 175.390 174.700 0.081 0.000 1.144 83 T CA -0.059 62.079 62.100 0.062 0.000 1.010 83 T CB 1.698 70.599 68.868 0.055 0.000 1.325 83 T HN 0.335 nan 8.240 nan 0.000 0.515 84 S N -0.307 115.432 115.700 0.065 0.000 2.372 84 S HA -0.146 4.284 4.470 -0.065 0.000 0.227 84 S C 1.636 176.296 174.600 0.100 0.000 1.044 84 S CA 1.751 59.993 58.200 0.070 0.000 1.050 84 S CB -0.639 62.586 63.200 0.041 0.000 0.901 84 S HN 0.746 nan 8.310 nan 0.000 0.447 85 E N -0.049 120.211 120.200 0.100 0.000 2.511 85 E HA -0.068 4.243 4.350 -0.065 0.000 0.196 85 E C 0.251 176.953 176.600 0.170 0.000 1.066 85 E CA 0.291 56.766 56.400 0.124 0.000 0.871 85 E CB 0.016 29.776 29.700 0.099 0.000 0.863 85 E HN 0.402 nan 8.360 nan 0.000 0.520 86 D N -0.117 120.392 120.400 0.183 0.000 2.339 86 D HA 0.025 4.626 4.640 -0.065 0.000 0.217 86 D C -0.240 176.234 176.300 0.291 0.000 1.050 86 D CA 0.214 54.364 54.000 0.250 0.000 0.856 86 D CB 0.407 41.335 40.800 0.214 0.000 0.922 86 D HN -0.131 nan 8.370 nan 0.000 0.518 87 S N 0.714 116.564 115.700 0.249 0.000 2.481 87 S HA 0.634 5.065 4.470 -0.065 0.000 0.276 87 S C 0.308 175.103 174.600 0.325 0.000 1.247 87 S CA -0.416 57.963 58.200 0.298 0.000 1.053 87 S CB 1.373 64.740 63.200 0.277 0.000 0.925 87 S HN 0.331 nan 8.310 nan 0.000 0.491 88 A N 2.905 125.846 122.820 0.202 0.000 2.375 88 A HA 0.572 4.853 4.320 -0.065 0.000 0.299 88 A C -1.618 175.880 177.584 -0.142 0.000 1.044 88 A CA -0.766 51.186 52.037 -0.142 0.000 0.585 88 A CB 0.308 19.122 19.000 -0.310 0.000 1.438 88 A HN 0.549 nan 8.150 nan 0.000 0.574 89 V N 0.866 120.614 119.914 -0.276 0.000 2.394 89 V HA 0.530 4.611 4.120 -0.065 0.000 0.282 89 V C -1.306 174.620 176.094 -0.279 0.000 1.031 89 V CA -0.160 62.019 62.300 -0.201 0.000 0.881 89 V CB 0.694 32.392 31.823 -0.209 0.000 0.982 89 V HN 0.625 nan 8.190 nan 0.000 0.451 90 Y N 4.328 124.579 120.300 -0.082 0.000 2.331 90 Y HA 0.622 5.131 4.550 -0.067 0.000 0.338 90 Y C -0.329 175.609 175.900 0.063 0.000 0.992 90 Y CA -0.640 57.514 58.100 0.091 0.000 1.121 90 Y CB 1.166 39.722 38.460 0.161 0.000 1.184 90 Y HN 0.529 nan 8.280 nan 0.000 0.469 91 Y N 1.604 122.087 120.300 0.306 0.000 2.446 91 Y HA 0.565 5.075 4.550 -0.067 0.000 0.338 91 Y C -0.021 175.855 175.900 -0.041 0.000 1.055 91 Y CA -1.441 56.776 58.100 0.195 0.000 1.101 91 Y CB 1.449 40.100 38.460 0.320 0.000 1.221 91 Y HN 0.672 nan 8.280 nan 0.000 0.460 92 c N 0.872 119.393 118.600 -0.131 0.000 2.345 92 c HA 0.991 5.521 4.570 -0.065 0.000 0.323 92 c C -0.139 173.762 174.090 -0.315 0.000 1.276 92 c CA -0.870 55.102 56.329 -0.595 0.000 1.543 92 c CB -0.292 41.598 42.510 -1.032 0.000 2.211 92 c HN 0.965 nan 8.230 nan 0.000 0.493 93 A N 4.070 126.658 122.820 -0.385 0.000 2.386 93 A HA 0.842 5.123 4.320 -0.065 0.000 0.311 93 A C -0.258 177.237 177.584 -0.148 0.000 1.068 93 A CA -0.670 51.094 52.037 -0.454 0.000 0.743 93 A CB 1.044 19.319 19.000 -1.208 0.000 1.258 93 A HN 1.041 nan 8.150 nan 0.000 0.429 94 R N 1.246 121.658 120.500 -0.146 0.000 2.577 94 R HA 0.492 4.793 4.340 -0.065 0.000 0.269 94 R C 0.825 177.105 176.300 -0.034 0.000 1.084 94 R CA 0.394 56.445 56.100 -0.082 0.000 1.163 94 R CB 0.884 30.990 30.300 -0.323 0.000 1.100 94 R HN 0.881 nan 8.270 nan 0.000 0.547 95 G N -0.182 108.662 108.800 0.074 0.000 2.514 95 G HA2 0.474 4.395 3.960 -0.065 0.000 0.245 95 G HA3 0.474 4.395 3.960 -0.065 0.000 0.245 95 G C 0.075 174.889 174.900 -0.143 0.000 1.488 95 G CA 0.083 45.222 45.100 0.066 0.000 1.063 95 G HN 0.927 nan 8.290 nan 0.000 0.557 96 G N -2.366 106.410 108.800 -0.041 0.000 2.217 96 G HA2 0.414 4.335 3.960 -0.065 0.000 0.173 96 G HA3 0.414 4.335 3.960 -0.065 0.000 0.173 96 G C 0.563 175.388 174.900 -0.124 0.000 1.324 96 G CA 0.316 45.391 45.100 -0.042 0.000 1.225 96 G HN 1.608 nan 8.290 nan 0.000 0.494 97 G N 0.666 109.373 108.800 -0.155 0.000 3.609 97 G HA2 0.721 4.642 3.960 -0.065 0.000 0.280 97 G HA3 0.721 4.642 3.960 -0.065 0.000 0.280 97 G C 0.282 175.029 174.900 -0.254 0.000 1.155 97 G CA 1.062 46.054 45.100 -0.181 0.000 0.876 97 G HN 1.885 nan 8.290 nan 0.000 0.535 98 L N -5.131 115.882 121.223 -0.351 0.000 3.167 98 L HA 0.568 4.869 4.340 -0.065 0.000 0.273 98 L C -1.416 175.155 176.870 -0.498 0.000 0.969 98 L CA -1.377 53.206 54.840 -0.428 0.000 1.033 98 L CB 0.537 42.464 42.059 -0.220 0.000 1.544 98 L HN -0.079 nan 8.230 nan 0.000 0.393 102 F N 0.995 120.890 119.950 -0.092 0.000 2.408 102 F HA 0.481 4.970 4.527 -0.065 0.000 0.344 102 F C -0.266 175.586 175.800 0.085 0.000 1.112 102 F CA -0.936 57.091 58.000 0.046 0.000 1.096 102 F CB 0.930 39.929 39.000 -0.001 0.000 1.129 102 F HN 0.510 nan 8.300 nan 0.000 0.486 103 W N 2.407 123.684 121.300 -0.039 0.000 2.367 103 W HA 0.570 5.191 4.660 -0.066 0.000 0.369 103 W C 0.505 176.944 176.519 -0.133 0.000 1.276 103 W CA -0.647 56.644 57.345 -0.091 0.000 1.415 103 W CB -0.087 29.321 29.460 -0.087 0.000 1.306 103 W HN 0.475 nan 8.180 nan 0.000 0.669 104 G N -0.044 108.924 108.800 0.279 0.000 2.563 104 G HA2 0.339 4.260 3.960 -0.065 0.000 0.283 104 G HA3 0.339 4.260 3.960 -0.065 0.000 0.283 104 G C 0.021 175.030 174.900 0.182 0.000 1.309 104 G CA -0.513 44.673 45.100 0.144 0.000 1.022 104 G HN 0.495 nan 8.290 nan 0.000 0.501 105 Q N -0.951 118.891 119.800 0.070 0.000 2.451 105 Q HA 0.410 4.711 4.340 -0.065 0.000 0.206 105 Q C 1.047 177.031 176.000 -0.027 0.000 0.947 105 Q CA 0.335 56.165 55.803 0.045 0.000 0.937 105 Q CB 0.008 28.743 28.738 -0.004 0.000 1.025 105 Q HN 1.424 nan 8.270 nan 0.000 0.511 106 G N -0.359 108.342 108.800 -0.165 0.000 2.692 106 G HA2 -0.057 3.863 3.960 -0.065 0.000 0.686 106 G HA3 -0.057 3.863 3.960 -0.065 0.000 0.686 106 G C -0.709 174.022 174.900 -0.282 0.000 1.243 106 G CA -0.462 44.256 45.100 -0.636 0.000 0.782 106 G HN 0.144 nan 8.290 nan 0.000 0.625 107 T N 1.596 116.030 114.554 -0.199 0.000 2.841 107 T HA 0.562 4.873 4.350 -0.065 0.000 0.285 107 T C -0.028 174.688 174.700 0.026 0.000 0.991 107 T CA -0.409 61.676 62.100 -0.024 0.000 0.966 107 T CB 1.742 70.658 68.868 0.079 0.000 0.962 107 T HN 1.362 nan 8.240 nan 0.000 0.438 108 L N 4.234 125.471 121.223 0.024 0.000 2.312 108 L HA 0.800 5.101 4.340 -0.065 0.000 0.281 108 L C -1.044 175.902 176.870 0.127 0.000 1.070 108 L CA -0.242 54.640 54.840 0.069 0.000 0.805 108 L CB 0.966 43.049 42.059 0.039 0.000 1.174 108 L HN 0.454 nan 8.230 nan 0.000 0.434 109 V N 4.269 124.306 119.914 0.206 0.000 2.483 109 V HA 0.604 4.685 4.120 -0.065 0.000 0.297 109 V C -0.304 175.918 176.094 0.214 0.000 1.027 109 V CA -0.300 62.121 62.300 0.202 0.000 0.855 109 V CB 1.955 33.942 31.823 0.273 0.000 0.995 109 V HN 0.952 nan 8.190 nan 0.000 0.424 110 T N 4.314 118.970 114.554 0.170 0.000 2.861 110 T HA 0.716 5.027 4.350 -0.065 0.000 0.287 110 T C -0.687 174.118 174.700 0.174 0.000 1.003 110 T CA -0.506 61.711 62.100 0.195 0.000 0.977 110 T CB 1.881 70.871 68.868 0.204 0.000 0.996 110 T HN 0.389 nan 8.240 nan 0.000 0.448 111 V N 1.428 121.445 119.914 0.172 0.000 2.735 111 V HA 0.976 5.057 4.120 -0.065 0.000 0.310 111 V C 0.099 176.267 176.094 0.124 0.000 1.061 111 V CA -0.594 61.785 62.300 0.131 0.000 0.913 111 V CB 1.605 33.489 31.823 0.101 0.000 1.005 111 V HN 1.033 nan 8.190 nan 0.000 0.428 112 S N 1.563 117.313 115.700 0.084 0.000 2.714 112 S HA 0.708 5.138 4.470 -0.065 0.000 0.282 112 S C 0.213 174.770 174.600 -0.072 0.000 1.209 112 S CA 0.575 58.777 58.200 0.003 0.000 1.165 112 S CB 0.429 63.648 63.200 0.031 0.000 1.267 112 S HN 1.510 nan 8.310 nan 0.000 0.447 113 A N 1.280 123.958 122.820 -0.237 0.000 3.720 113 A HA 0.690 4.971 4.320 -0.065 0.000 0.157 113 A C 0.230 177.628 177.584 -0.309 0.000 1.736 113 A CA 0.350 52.213 52.037 -0.290 0.000 1.289 113 A CB -0.541 18.247 19.000 -0.353 0.000 1.598 113 A HN 0.733 nan 8.150 nan 0.000 0.692 114 K N -1.097 119.073 120.400 -0.383 0.000 2.221 114 K HA 0.496 4.777 4.320 -0.065 0.000 0.243 114 K C -1.091 175.483 176.600 -0.045 0.000 0.968 114 K CA -0.333 55.844 56.287 -0.183 0.000 0.846 114 K CB 1.593 34.039 32.500 -0.090 0.000 1.141 114 K HN 0.522 nan 8.250 nan 0.000 0.434 115 T N 2.046 116.709 114.554 0.183 0.000 2.832 115 T HA 0.264 4.575 4.350 -0.065 0.000 0.296 115 T C -0.895 173.967 174.700 0.270 0.000 0.968 115 T CA -0.180 62.133 62.100 0.355 0.000 1.107 115 T CB 0.651 69.674 68.868 0.258 0.000 0.916 115 T HN 0.581 nan 8.240 nan 0.000 0.517 116 T N 4.399 119.167 114.554 0.358 0.000 3.237 116 T HA 0.393 4.704 4.350 -0.065 0.000 0.319 116 T C -2.952 171.888 174.700 0.234 0.000 1.037 116 T CA -1.436 60.809 62.100 0.242 0.000 1.048 116 T CB 1.846 70.809 68.868 0.158 0.000 1.081 116 T HN 0.241 nan 8.240 nan 0.000 0.455 117 P HA 0.237 nan 4.420 nan 0.000 0.269 117 P C -2.555 174.735 177.300 -0.016 0.000 1.215 117 P CA -1.302 61.869 63.100 0.119 0.000 0.780 117 P CB -0.255 31.532 31.700 0.146 0.000 0.898 118 P HA 0.117 nan 4.420 nan 0.000 0.276 118 P C -0.538 176.725 177.300 -0.061 0.000 1.244 118 P CA -0.193 62.897 63.100 -0.017 0.000 0.801 118 P CB 0.673 32.320 31.700 -0.087 0.000 1.006 119 S N 0.585 116.243 115.700 -0.071 0.000 2.448 119 S HA 0.321 4.752 4.470 -0.065 0.000 0.320 119 S C -0.068 174.263 174.600 -0.448 0.000 1.071 119 S CA -0.573 57.484 58.200 -0.239 0.000 1.113 119 S CB 0.192 63.300 63.200 -0.153 0.000 0.972 119 S HN 0.156 nan 8.310 nan 0.000 0.465 120 V N 5.145 124.773 119.914 -0.476 0.000 2.465 120 V HA 0.453 4.534 4.120 -0.065 0.000 0.279 120 V C -0.942 174.797 176.094 -0.592 0.000 1.045 120 V CA -0.472 61.589 62.300 -0.398 0.000 0.938 120 V CB 0.142 31.836 31.823 -0.215 0.000 0.986 120 V HN 0.719 nan 8.190 nan 0.000 0.467 121 Y N 5.063 125.388 120.300 0.042 0.000 2.499 121 Y HA 0.589 5.098 4.550 -0.069 0.000 0.347 121 Y C -2.324 173.618 175.900 0.071 0.000 0.987 121 Y CA -2.863 55.267 58.100 0.050 0.000 1.044 121 Y CB 2.369 40.858 38.460 0.048 0.000 1.245 121 Y HN 0.417 nan 8.280 nan 0.000 0.461 122 P HA 0.370 nan 4.420 nan 0.000 0.281 122 P C -1.261 176.146 177.300 0.178 0.000 1.249 122 P CA -0.287 62.930 63.100 0.195 0.000 0.810 122 P CB 1.661 33.456 31.700 0.158 0.000 1.008 123 L N 1.628 122.956 121.223 0.175 0.000 2.372 123 L HA 0.733 5.034 4.340 -0.065 0.000 0.274 123 L C 0.060 176.992 176.870 0.103 0.000 0.988 123 L CA -0.815 54.103 54.840 0.130 0.000 0.833 123 L CB 1.826 43.967 42.059 0.137 0.000 1.236 123 L HN 0.371 nan 8.230 nan 0.000 0.410 124 A N 4.389 127.253 122.820 0.073 0.000 2.356 124 A HA 0.958 5.239 4.320 -0.065 0.000 0.323 124 A C -2.458 175.146 177.584 0.032 0.000 1.119 124 A CA -1.455 50.613 52.037 0.051 0.000 0.790 124 A CB 0.933 19.963 19.000 0.051 0.000 1.273 124 A HN 0.518 nan 8.150 nan 0.000 0.452 125 P HA 0.085 nan 4.420 nan 0.000 0.265 125 P C 0.443 177.750 177.300 0.012 0.000 1.187 125 P CA 0.354 63.461 63.100 0.012 0.000 0.766 125 P CB 0.436 32.139 31.700 0.005 0.000 0.820 126 G N 1.041 109.847 108.800 0.009 0.000 3.458 126 G HA2 0.191 4.112 3.960 -0.065 0.000 0.256 126 G HA3 0.191 4.112 3.960 -0.065 0.000 0.256 126 G C 0.538 175.441 174.900 0.005 0.000 0.938 126 G CA -0.081 45.023 45.100 0.007 0.000 1.890 126 G HN 0.651 nan 8.290 nan 0.000 0.639 127 S N -1.916 113.787 115.700 0.006 0.000 3.635 127 S HA -0.236 4.195 4.470 -0.065 0.000 0.328 127 S C 1.748 176.349 174.600 0.003 0.000 1.135 127 S CA 1.003 59.206 58.200 0.005 0.000 0.942 127 S CB -1.366 61.836 63.200 0.004 0.000 0.930 127 S HN 1.282 nan 8.310 nan 0.000 0.512 128 A N 0.327 123.149 122.820 0.002 0.000 2.353 128 A HA 0.841 5.122 4.320 -0.065 0.000 0.218 128 A C 1.314 178.898 177.584 0.000 0.000 1.760 128 A CA 1.407 53.445 52.037 0.000 0.000 0.638 128 A CB -0.741 18.259 19.000 -0.000 0.000 1.280 128 A HN 2.021 nan 8.150 nan 0.000 0.511 129 A N -3.352 119.467 122.820 -0.001 0.000 3.499 129 A HA 0.437 4.718 4.320 -0.065 0.000 0.076 129 A C -1.371 176.211 177.584 -0.004 0.000 1.316 129 A CA 0.762 52.798 52.037 -0.002 0.000 1.327 129 A CB -0.157 18.842 19.000 -0.001 0.000 1.061 129 A HN 1.555 nan 8.150 nan 0.000 0.486 130 Q N 0.015 119.813 119.800 -0.004 0.000 2.842 130 Q HA 0.299 4.600 4.340 -0.065 0.000 0.215 130 Q C -0.628 175.369 176.000 -0.004 0.000 0.764 130 Q CA 0.564 56.363 55.803 -0.006 0.000 0.994 130 Q CB -0.090 28.644 28.738 -0.007 0.000 1.554 130 Q HN 0.512 nan 8.270 nan 0.000 0.475 131 T N 1.270 115.822 114.554 -0.004 0.000 2.951 131 T HA -0.030 4.281 4.350 -0.065 0.000 0.268 131 T C 0.903 175.601 174.700 -0.003 0.000 1.073 131 T CA 1.906 64.004 62.100 -0.003 0.000 1.134 131 T CB 0.099 68.966 68.868 -0.003 0.000 0.884 131 T HN 0.525 nan 8.240 nan 0.000 0.479 132 N N -0.105 118.593 118.700 -0.003 0.000 2.197 132 N HA 0.108 4.809 4.740 -0.065 0.000 0.228 132 N C 0.495 176.003 175.510 -0.005 0.000 1.212 132 N CA 0.384 53.432 53.050 -0.003 0.000 0.883 132 N CB 0.121 38.607 38.487 -0.002 0.000 1.107 132 N HN 0.043 nan 8.380 nan 0.000 0.519 133 S N -0.797 114.900 115.700 -0.006 0.000 3.018 133 S HA -0.229 4.202 4.470 -0.065 0.000 0.274 133 S C -0.109 174.485 174.600 -0.011 0.000 1.300 133 S CA 0.910 59.106 58.200 -0.007 0.000 1.179 133 S CB -1.548 61.649 63.200 -0.006 0.000 1.427 133 S HN 0.508 nan 8.310 nan 0.000 0.668 134 M N 1.588 121.181 119.600 -0.011 0.000 2.456 134 M HA 0.692 5.133 4.480 -0.065 0.000 0.324 134 M C -0.469 175.820 176.300 -0.019 0.000 1.124 134 M CA -0.433 54.857 55.300 -0.017 0.000 0.959 134 M CB 1.935 34.526 32.600 -0.014 0.000 1.692 134 M HN 0.252 nan 8.290 nan 0.000 0.444 135 V N 2.632 122.528 119.914 -0.030 0.000 2.680 135 V HA 0.759 4.840 4.120 -0.065 0.000 0.309 135 V C -0.984 175.078 176.094 -0.054 0.000 1.052 135 V CA -0.102 62.178 62.300 -0.033 0.000 0.908 135 V CB 2.293 34.097 31.823 -0.032 0.000 1.001 135 V HN 0.851 nan 8.190 nan 0.000 0.431 136 T N 7.927 122.455 114.554 -0.044 0.000 2.770 136 T HA 0.671 4.982 4.350 -0.065 0.000 0.283 136 T C -0.443 174.218 174.700 -0.065 0.000 0.988 136 T CA -0.196 61.869 62.100 -0.059 0.000 0.957 136 T CB 0.728 69.589 68.868 -0.011 0.000 0.930 136 T HN 0.674 nan 8.240 nan 0.000 0.443 137 L N 1.992 123.127 121.223 -0.146 0.000 2.333 137 L HA 0.959 5.260 4.340 -0.065 0.000 0.269 137 L C 0.672 177.473 176.870 -0.116 0.000 1.010 137 L CA -0.970 53.806 54.840 -0.106 0.000 0.818 137 L CB 2.017 43.998 42.059 -0.129 0.000 1.306 137 L HN 0.763 nan 8.230 nan 0.000 0.430 138 G N -0.518 108.364 108.800 0.137 0.000 2.921 138 G HA2 0.653 4.574 3.960 -0.065 0.000 0.291 138 G HA3 0.653 4.574 3.960 -0.065 0.000 0.291 138 G C -2.001 173.228 174.900 0.549 0.000 1.370 138 G CA -0.410 44.922 45.100 0.386 0.000 0.847 138 G HN 0.598 nan 8.290 nan 0.000 0.532 139 c N -0.573 118.308 118.600 0.469 0.000 2.701 139 c HA 0.546 5.077 4.570 -0.065 0.000 0.336 139 c C -0.851 173.362 174.090 0.205 0.000 1.123 139 c CA -0.606 55.884 56.329 0.269 0.000 1.326 139 c CB 0.875 43.431 42.510 0.077 0.000 1.833 139 c HN 0.716 nan 8.230 nan 0.000 0.473 140 L N 5.562 126.897 121.223 0.187 0.000 2.270 140 L HA 0.562 4.863 4.340 -0.065 0.000 0.286 140 L C -0.386 176.561 176.870 0.129 0.000 1.059 140 L CA 0.283 55.239 54.840 0.194 0.000 0.839 140 L CB 0.720 42.940 42.059 0.269 0.000 1.221 140 L HN 0.508 nan 8.230 nan 0.000 0.431 141 V N 5.629 125.616 119.914 0.123 0.000 2.339 141 V HA 0.379 4.459 4.120 -0.065 0.000 0.261 141 V C 0.247 176.478 176.094 0.228 0.000 1.058 141 V CA -0.542 61.811 62.300 0.089 0.000 0.897 141 V CB 0.278 32.121 31.823 0.032 0.000 1.052 141 V HN 0.737 nan 8.190 nan 0.000 0.480 142 K N 3.438 123.948 120.400 0.184 0.000 2.259 142 K HA 0.644 4.925 4.320 -0.065 0.000 0.252 142 K C 0.677 177.378 176.600 0.167 0.000 0.936 142 K CA -0.057 56.349 56.287 0.199 0.000 0.810 142 K CB 1.762 34.391 32.500 0.215 0.000 1.143 142 K HN 0.868 nan 8.250 nan 0.000 0.427 143 G N 3.649 112.494 108.800 0.075 0.000 2.372 143 G HA2 -0.279 3.642 3.960 -0.065 0.000 0.297 143 G HA3 -0.279 3.642 3.960 -0.065 0.000 0.297 143 G C -0.679 174.251 174.900 0.050 0.000 1.005 143 G CA 1.162 46.268 45.100 0.010 0.000 1.173 143 G HN 0.640 nan 8.290 nan 0.000 0.511 144 Y N -1.962 118.354 120.300 0.027 0.000 2.675 144 Y HA 0.903 5.425 4.550 -0.047 0.000 0.328 144 Y C -0.333 175.697 175.900 0.217 0.000 1.092 144 Y CA -2.951 55.124 58.100 -0.042 0.000 1.190 144 Y CB 1.450 39.673 38.460 -0.394 0.000 1.350 144 Y HN 0.506 nan 8.280 nan 0.000 0.525 145 F N 1.692 121.824 119.950 0.304 0.000 2.662 145 F HA 0.408 4.896 4.527 -0.065 0.000 0.319 145 F C -2.978 173.116 175.800 0.489 0.000 1.079 145 F CA -1.543 56.688 58.000 0.385 0.000 1.062 145 F CB 1.720 40.831 39.000 0.186 0.000 1.299 145 F HN 0.434 nan 8.300 nan 0.000 0.487 146 P HA 0.275 nan 4.420 nan 0.000 0.338 146 P C -0.994 176.400 177.300 0.155 0.000 1.308 146 P CA -0.069 62.774 63.100 -0.430 0.000 0.753 146 P CB 1.326 32.716 31.700 -0.516 0.000 1.579 147 E N -0.367 119.759 120.200 -0.122 0.000 2.232 147 E HA 0.416 4.727 4.350 -0.065 0.000 0.265 147 E C -1.870 174.685 176.600 -0.075 0.000 1.001 147 E CA -1.513 54.860 56.400 -0.045 0.000 0.870 147 E CB 0.656 30.166 29.700 -0.317 0.000 1.175 147 E HN 0.424 nan 8.360 nan 0.000 0.407 148 P HA 0.326 nan 4.420 nan 0.000 0.288 148 P C -0.843 176.427 177.300 -0.050 0.000 1.297 148 P CA -0.595 62.479 63.100 -0.043 0.000 0.864 148 P CB 1.243 32.906 31.700 -0.062 0.000 1.237 149 V N -0.373 119.472 119.914 -0.115 0.000 2.732 149 V HA 0.490 4.571 4.120 -0.065 0.000 0.310 149 V C -0.116 175.894 176.094 -0.140 0.000 1.053 149 V CA -0.118 62.041 62.300 -0.236 0.000 0.957 149 V CB 1.856 33.406 31.823 -0.455 0.000 1.018 149 V HN 0.658 nan 8.190 nan 0.000 0.452 150 T N 3.582 118.049 114.554 -0.145 0.000 2.890 150 T HA 0.554 4.865 4.350 -0.065 0.000 0.295 150 T C -1.076 173.535 174.700 -0.149 0.000 0.993 150 T CA -0.220 61.808 62.100 -0.119 0.000 0.979 150 T CB 1.205 70.013 68.868 -0.100 0.000 0.967 150 T HN 0.379 nan 8.240 nan 0.000 0.441 151 V N 4.510 124.333 119.914 -0.151 0.000 2.448 151 V HA 0.774 4.855 4.120 -0.065 0.000 0.295 151 V C 0.371 176.313 176.094 -0.253 0.000 1.025 151 V CA -0.805 61.356 62.300 -0.233 0.000 0.859 151 V CB 1.799 33.486 31.823 -0.228 0.000 0.988 151 V HN 1.025 nan 8.190 nan 0.000 0.431 152 T N 0.193 114.541 114.554 -0.344 0.000 2.916 152 T HA 0.714 5.025 4.350 -0.065 0.000 0.292 152 T C -1.386 173.051 174.700 -0.438 0.000 1.055 152 T CA -0.713 61.234 62.100 -0.256 0.000 1.009 152 T CB 1.815 70.607 68.868 -0.126 0.000 1.118 152 T HN 0.470 nan 8.240 nan 0.000 0.497 153 W N 1.227 122.511 121.300 -0.025 0.000 2.471 153 W HA 0.531 5.152 4.660 -0.066 0.000 0.318 153 W C 0.116 176.625 176.519 -0.016 0.000 1.034 153 W CA -0.458 56.877 57.345 -0.017 0.000 1.224 153 W CB 0.988 30.437 29.460 -0.018 0.000 1.335 153 W HN 0.792 nan 8.180 nan 0.000 0.452 154 N N 2.283 121.107 118.700 0.207 0.000 2.725 154 N HA -0.241 4.460 4.740 -0.065 0.000 0.251 154 N C 0.153 175.700 175.510 0.062 0.000 1.031 154 N CA 1.745 54.867 53.050 0.120 0.000 0.720 154 N CB -1.511 37.055 38.487 0.130 0.000 0.930 154 N HN 0.549 nan 8.380 nan 0.000 0.543 155 S N -2.833 112.879 115.700 0.020 0.000 3.586 155 S HA -0.156 4.275 4.470 -0.065 0.000 0.309 155 S C 1.207 175.809 174.600 0.005 0.000 1.195 155 S CA 1.722 59.920 58.200 -0.003 0.000 0.895 155 S CB -1.606 61.594 63.200 -0.000 0.000 0.983 155 S HN 1.669 nan 8.310 nan 0.000 0.563 156 G N -0.654 108.160 108.800 0.023 0.000 2.148 156 G HA2 -0.330 3.591 3.960 -0.065 0.000 0.254 156 G HA3 -0.330 3.591 3.960 -0.065 0.000 0.254 156 G C 0.660 175.579 174.900 0.032 0.000 0.981 156 G CA 0.734 45.849 45.100 0.025 0.000 0.670 156 G HN 0.839 nan 8.290 nan 0.000 0.528 157 S N -0.838 114.888 115.700 0.044 0.000 2.486 157 S HA 0.325 4.756 4.470 -0.065 0.000 0.220 157 S C 0.994 175.619 174.600 0.042 0.000 1.011 157 S CA 0.216 58.437 58.200 0.035 0.000 0.921 157 S CB 0.141 63.361 63.200 0.032 0.000 0.785 157 S HN 0.412 nan 8.310 nan 0.000 0.517 158 L N 2.498 123.766 121.223 0.075 0.000 2.371 158 L HA 0.296 4.597 4.340 -0.065 0.000 0.262 158 L C 0.892 177.812 176.870 0.085 0.000 1.054 158 L CA -0.306 54.574 54.840 0.067 0.000 0.924 158 L CB 1.035 43.146 42.059 0.087 0.000 1.295 158 L HN 0.254 nan 8.230 nan 0.000 0.441 159 S N -0.667 115.054 115.700 0.034 0.000 2.441 159 S HA -0.004 4.427 4.470 -0.065 0.000 0.224 159 S C 0.984 175.565 174.600 -0.032 0.000 1.043 159 S CA -0.014 58.195 58.200 0.015 0.000 0.948 159 S CB 0.244 63.445 63.200 0.002 0.000 0.810 159 S HN 0.529 nan 8.310 nan 0.000 0.504 160 S N 0.355 116.027 115.700 -0.047 0.000 2.525 160 S HA 0.580 5.011 4.470 -0.065 0.000 0.278 160 S C 1.068 175.597 174.600 -0.120 0.000 1.234 160 S CA 0.238 58.390 58.200 -0.079 0.000 1.058 160 S CB 0.701 63.869 63.200 -0.054 0.000 0.983 160 S HN 1.479 nan 8.310 nan 0.000 0.495 161 G N 1.795 110.485 108.800 -0.183 0.000 2.194 161 G HA2 -0.214 3.707 3.960 -0.065 0.000 0.236 161 G HA3 -0.214 3.707 3.960 -0.065 0.000 0.236 161 G C -0.013 174.670 174.900 -0.361 0.000 0.987 161 G CA -0.045 44.922 45.100 -0.222 0.000 0.635 161 G HN 1.219 nan 8.290 nan 0.000 0.520 162 V N 2.818 122.525 119.914 -0.345 0.000 2.530 162 V HA 0.534 4.615 4.120 -0.065 0.000 0.282 162 V C 0.114 175.935 176.094 -0.455 0.000 1.048 162 V CA -0.383 61.765 62.300 -0.253 0.000 0.997 162 V CB 1.286 33.134 31.823 0.042 0.000 0.987 162 V HN 0.361 nan 8.190 nan 0.000 0.477 163 H N 2.367 121.382 119.070 -0.092 0.000 2.970 163 H HA 0.338 4.854 4.556 -0.066 0.000 0.315 163 H C -0.581 174.438 175.328 -0.515 0.000 0.992 163 H CA -0.408 55.437 56.048 -0.337 0.000 1.363 163 H CB 1.791 31.305 29.762 -0.413 0.000 1.532 163 H HN 0.540 nan 8.280 nan 0.000 0.514 164 T N 4.974 119.347 114.554 -0.301 0.000 2.756 164 T HA 0.305 4.616 4.350 -0.065 0.000 0.290 164 T C 0.395 174.937 174.700 -0.263 0.000 0.985 164 T CA -0.491 61.493 62.100 -0.193 0.000 0.955 164 T CB 0.082 68.932 68.868 -0.030 0.000 0.930 164 T HN 0.173 nan 8.240 nan 0.000 0.451 165 F N 4.216 124.242 119.950 0.126 0.000 2.380 165 F HA 0.386 4.873 4.527 -0.066 0.000 0.325 165 F C -1.390 174.463 175.800 0.089 0.000 1.136 165 F CA -2.397 55.663 58.000 0.101 0.000 1.171 165 F CB -0.009 39.050 39.000 0.097 0.000 1.230 165 F HN 0.319 nan 8.300 nan 0.000 0.554 166 P HA 0.123 nan 4.420 nan 0.000 0.268 166 P C -0.720 176.693 177.300 0.188 0.000 1.205 166 P CA -0.266 62.943 63.100 0.181 0.000 0.771 166 P CB 0.555 32.344 31.700 0.149 0.000 0.858 167 A N 2.779 125.695 122.820 0.161 0.000 2.366 167 A HA 0.382 4.663 4.320 -0.065 0.000 0.250 167 A C -0.111 177.583 177.584 0.184 0.000 1.099 167 A CA -0.153 52.000 52.037 0.193 0.000 0.794 167 A CB 0.203 19.299 19.000 0.160 0.000 1.056 167 A HN 0.452 nan 8.150 nan 0.000 0.499 168 V N 0.553 120.583 119.914 0.194 0.000 2.925 168 V HA 0.480 4.561 4.120 -0.065 0.000 0.311 168 V C -1.054 175.106 176.094 0.111 0.000 1.104 168 V CA -0.632 61.754 62.300 0.143 0.000 0.954 168 V CB 1.944 33.816 31.823 0.082 0.000 1.022 168 V HN 0.879 nan 8.190 nan 0.000 0.427 169 L N 4.941 126.184 121.223 0.033 0.000 2.255 169 L HA 0.454 4.755 4.340 -0.065 0.000 0.289 169 L C 0.786 177.589 176.870 -0.112 0.000 1.046 169 L CA 0.528 55.273 54.840 -0.158 0.000 0.816 169 L CB 1.069 43.009 42.059 -0.198 0.000 1.197 169 L HN 0.724 nan 8.230 nan 0.000 0.427 170 Q N 1.588 121.313 119.800 -0.125 0.000 2.339 170 Q HA 0.224 4.525 4.340 -0.065 0.000 0.193 170 Q C 0.410 176.355 176.000 -0.091 0.000 0.998 170 Q CA 0.442 56.198 55.803 -0.079 0.000 0.847 170 Q CB 0.155 28.862 28.738 -0.052 0.000 0.988 170 Q HN 0.658 nan 8.270 nan 0.000 0.558 171 S N 1.995 117.637 115.700 -0.098 0.000 2.945 171 S HA 0.075 4.505 4.470 -0.065 0.000 0.227 171 S C -0.838 173.682 174.600 -0.133 0.000 1.353 171 S CA -0.051 58.093 58.200 -0.093 0.000 1.236 171 S CB -0.379 62.782 63.200 -0.066 0.000 1.069 171 S HN 0.207 nan 8.310 nan 0.000 0.509 172 D N 1.366 121.663 120.400 -0.172 0.000 2.686 172 D HA -0.168 4.433 4.640 -0.065 0.000 0.235 172 D C -0.465 175.668 176.300 -0.279 0.000 1.160 172 D CA 0.904 54.768 54.000 -0.228 0.000 0.645 172 D CB -0.843 39.849 40.800 -0.181 0.000 1.039 172 D HN 0.406 nan 8.370 nan 0.000 0.423 173 L N -0.885 120.153 121.223 -0.309 0.000 2.568 173 L HA 0.432 4.733 4.340 -0.065 0.000 0.257 173 L C -0.677 175.912 176.870 -0.470 0.000 1.024 173 L CA -1.039 53.642 54.840 -0.266 0.000 0.854 173 L CB 1.653 43.630 42.059 -0.137 0.000 1.460 173 L HN -0.158 nan 8.230 nan 0.000 0.409 174 Y N -0.287 119.784 120.300 -0.381 0.000 2.330 174 Y HA 0.495 5.032 4.550 -0.023 0.000 0.336 174 Y C 0.108 175.580 175.900 -0.713 0.000 1.036 174 Y CA -0.466 57.271 58.100 -0.606 0.000 1.125 174 Y CB 2.021 39.986 38.460 -0.825 0.000 1.194 174 Y HN 0.314 nan 8.280 nan 0.000 0.469 175 T N 5.152 119.649 114.554 -0.096 0.000 2.797 175 T HA 0.580 4.891 4.350 -0.065 0.000 0.279 175 T C -0.915 173.905 174.700 0.201 0.000 0.991 175 T CA -0.591 61.551 62.100 0.069 0.000 0.979 175 T CB 1.125 70.031 68.868 0.064 0.000 0.943 175 T HN 0.485 nan 8.240 nan 0.000 0.444 176 L N 1.685 123.101 121.223 0.320 0.000 2.230 176 L HA 0.913 5.214 4.340 -0.065 0.000 0.255 176 L C -0.654 176.367 176.870 0.252 0.000 1.039 176 L CA -0.495 54.524 54.840 0.299 0.000 0.846 176 L CB 2.308 44.576 42.059 0.348 0.000 1.419 176 L HN 0.659 nan 8.230 nan 0.000 0.435 177 S N 0.273 116.153 115.700 0.301 0.000 2.533 177 S HA 0.684 5.115 4.470 -0.065 0.000 0.271 177 S C -1.655 173.252 174.600 0.511 0.000 1.143 177 S CA -0.391 58.036 58.200 0.378 0.000 0.891 177 S CB 1.592 64.990 63.200 0.331 0.000 1.105 177 S HN 0.720 nan 8.310 nan 0.000 0.468 178 S N 1.874 117.851 115.700 0.460 0.000 2.546 178 S HA 0.846 5.277 4.470 -0.065 0.000 0.274 178 S C -1.289 173.696 174.600 0.643 0.000 1.121 178 S CA -0.243 58.232 58.200 0.458 0.000 0.887 178 S CB 1.505 64.896 63.200 0.318 0.000 1.094 178 S HN 1.255 nan 8.310 nan 0.000 0.474 179 S N 2.092 118.108 115.700 0.525 0.000 2.540 179 S HA 0.802 5.232 4.470 -0.065 0.000 0.275 179 S C -1.270 173.246 174.600 -0.140 0.000 1.123 179 S CA -0.696 57.670 58.200 0.278 0.000 0.907 179 S CB 1.427 64.839 63.200 0.353 0.000 1.081 179 S HN 0.966 nan 8.310 nan 0.000 0.476 180 V N 1.872 121.387 119.914 -0.664 0.000 2.680 180 V HA 0.812 4.893 4.120 -0.065 0.000 0.309 180 V C -0.926 174.931 176.094 -0.395 0.000 1.052 180 V CA -0.079 61.758 62.300 -0.771 0.000 0.908 180 V CB 2.273 33.236 31.823 -1.433 0.000 1.001 180 V HN 1.145 nan 8.190 nan 0.000 0.431 181 T N 5.798 120.209 114.554 -0.238 0.000 2.812 181 T HA 0.718 5.029 4.350 -0.065 0.000 0.282 181 T C -0.584 174.042 174.700 -0.124 0.000 0.990 181 T CA -0.280 61.744 62.100 -0.127 0.000 0.960 181 T CB 1.349 70.201 68.868 -0.028 0.000 0.948 181 T HN 1.046 nan 8.240 nan 0.000 0.438 182 V N 1.335 121.188 119.914 -0.102 0.000 3.165 182 V HA 0.853 4.934 4.120 -0.065 0.000 0.309 182 V C -3.104 172.961 176.094 -0.049 0.000 1.267 182 V CA -3.187 59.067 62.300 -0.076 0.000 1.067 182 V CB 1.653 33.426 31.823 -0.084 0.000 1.082 182 V HN 0.481 nan 8.190 nan 0.000 0.451 183 P HA 0.313 nan 4.420 nan 0.000 0.276 183 P C 0.604 177.891 177.300 -0.022 0.000 1.252 183 P CA -0.036 63.050 63.100 -0.024 0.000 0.802 183 P CB 0.742 32.431 31.700 -0.017 0.000 1.035 184 S N -1.566 114.125 115.700 -0.016 0.000 2.603 184 S HA -0.057 4.374 4.470 -0.065 0.000 0.229 184 S C 1.285 175.880 174.600 -0.009 0.000 0.972 184 S CA 0.745 58.938 58.200 -0.013 0.000 0.935 184 S CB -1.065 62.129 63.200 -0.009 0.000 0.769 184 S HN 0.391 nan 8.310 nan 0.000 0.536 185 S N 2.970 118.665 115.700 -0.009 0.000 2.387 185 S HA 0.126 4.557 4.470 -0.065 0.000 0.221 185 S C -0.833 173.765 174.600 -0.004 0.000 1.041 185 S CA 0.273 58.470 58.200 -0.005 0.000 0.959 185 S CB -1.715 61.483 63.200 -0.004 0.000 0.843 185 S HN 0.387 nan 8.310 nan 0.000 0.488 186 P HA -0.053 nan 4.420 nan 0.000 0.216 186 P C 0.618 177.917 177.300 -0.001 0.000 1.153 186 P CA 1.209 64.306 63.100 -0.005 0.000 0.858 186 P CB 0.133 31.825 31.700 -0.013 0.000 0.789 187 R N -0.399 120.098 120.500 -0.006 0.000 2.393 187 R HA 0.254 4.555 4.340 -0.065 0.000 0.310 187 R C -2.029 174.273 176.300 0.002 0.000 0.968 187 R CA -2.071 54.029 56.100 -0.001 0.000 0.867 187 R CB 0.772 31.067 30.300 -0.009 0.000 1.124 187 R HN 0.056 nan 8.270 nan 0.000 0.450 188 P HA 0.147 nan 4.420 nan 0.000 0.266 188 P C 0.222 177.531 177.300 0.015 0.000 1.381 188 P CA 0.020 63.129 63.100 0.015 0.000 0.940 188 P CB 0.610 32.321 31.700 0.018 0.000 1.435 189 S N -0.116 115.591 115.700 0.011 0.000 2.351 189 S HA -0.117 4.314 4.470 -0.065 0.000 0.220 189 S C 1.084 175.693 174.600 0.014 0.000 1.035 189 S CA 1.109 59.315 58.200 0.011 0.000 1.031 189 S CB -0.574 62.630 63.200 0.007 0.000 0.928 189 S HN 0.217 nan 8.310 nan 0.000 0.433 190 E N 2.836 123.044 120.200 0.013 0.000 2.200 190 E HA 0.188 4.499 4.350 -0.065 0.000 0.283 190 E C -0.228 176.388 176.600 0.026 0.000 1.015 190 E CA -0.178 56.233 56.400 0.017 0.000 0.819 190 E CB 1.214 30.922 29.700 0.014 0.000 1.081 190 E HN 0.464 nan 8.360 nan 0.000 0.397 191 T N -0.021 114.552 114.554 0.032 0.000 2.923 191 T HA 0.077 4.388 4.350 -0.065 0.000 0.304 191 T C 0.263 175.002 174.700 0.064 0.000 1.044 191 T CA -0.483 61.644 62.100 0.045 0.000 1.141 191 T CB 0.390 69.283 68.868 0.043 0.000 1.023 191 T HN 0.098 nan 8.240 nan 0.000 0.533 192 V N 3.875 123.842 119.914 0.088 0.000 2.482 192 V HA 0.553 4.634 4.120 -0.065 0.000 0.295 192 V C 0.004 176.227 176.094 0.216 0.000 1.026 192 V CA -0.682 61.704 62.300 0.143 0.000 0.856 192 V CB 2.208 34.090 31.823 0.099 0.000 1.001 192 V HN 1.217 nan 8.190 nan 0.000 0.424 193 T N 3.511 118.223 114.554 0.264 0.000 2.886 193 T HA 0.420 4.731 4.350 -0.065 0.000 0.292 193 T C -0.433 174.326 174.700 0.098 0.000 1.012 193 T CA -0.474 61.738 62.100 0.186 0.000 0.982 193 T CB 1.463 70.375 68.868 0.074 0.000 1.018 193 T HN 0.919 nan 8.240 nan 0.000 0.451 194 c N 2.615 121.090 118.600 -0.208 0.000 2.329 194 c HA 0.740 5.270 4.570 -0.065 0.000 0.329 194 c C -0.168 173.663 174.090 -0.432 0.000 1.275 194 c CA -1.137 54.712 56.329 -0.799 0.000 1.726 194 c CB -0.974 40.722 42.510 -1.357 0.000 2.291 194 c HN 0.916 nan 8.230 nan 0.000 0.514 195 N N 2.301 120.758 118.700 -0.404 0.000 2.501 195 N HA 0.458 5.159 4.740 -0.065 0.000 0.245 195 N C -0.753 174.605 175.510 -0.254 0.000 0.974 195 N CA -0.453 52.450 53.050 -0.246 0.000 0.941 195 N CB 1.845 40.231 38.487 -0.168 0.000 1.122 195 N HN 0.787 nan 8.380 nan 0.000 0.507 196 V N 1.762 121.546 119.914 -0.216 0.000 2.394 196 V HA 0.796 4.877 4.120 -0.065 0.000 0.282 196 V C -0.428 175.582 176.094 -0.141 0.000 1.031 196 V CA -0.554 61.629 62.300 -0.196 0.000 0.881 196 V CB 0.614 32.315 31.823 -0.203 0.000 0.982 196 V HN 0.705 nan 8.190 nan 0.000 0.451 197 A N 5.854 128.597 122.820 -0.127 0.000 2.271 197 A HA 0.546 4.827 4.320 -0.065 0.000 0.317 197 A C -0.421 177.123 177.584 -0.065 0.000 1.245 197 A CA -0.520 51.463 52.037 -0.089 0.000 0.857 197 A CB 0.357 19.304 19.000 -0.089 0.000 1.175 197 A HN 1.109 nan 8.150 nan 0.000 0.512 198 H N 6.080 125.055 119.070 -0.158 0.000 2.725 198 H HA 0.258 4.774 4.556 -0.065 0.000 0.283 198 H C -1.961 173.306 175.328 -0.100 0.000 1.110 198 H CA -2.044 53.902 56.048 -0.171 0.000 1.289 198 H CB 1.649 31.301 29.762 -0.182 0.000 1.400 198 H HN 0.465 nan 8.280 nan 0.000 0.493 199 P HA -0.208 nan 4.420 nan 0.000 0.214 199 P C 1.339 178.455 177.300 -0.307 0.000 1.163 199 P CA 1.734 64.684 63.100 -0.249 0.000 0.889 199 P CB 0.064 31.655 31.700 -0.182 0.000 0.790 200 A N -0.044 122.500 122.820 -0.459 0.000 2.131 200 A HA -0.118 4.163 4.320 -0.065 0.000 0.220 200 A C 1.992 179.442 177.584 -0.223 0.000 1.158 200 A CA 2.055 53.910 52.037 -0.303 0.000 0.665 200 A CB -1.164 17.677 19.000 -0.264 0.000 0.795 200 A HN 0.436 nan 8.150 nan 0.000 0.460 201 S N -3.120 112.409 115.700 -0.285 0.000 2.603 201 S HA 0.361 4.792 4.470 -0.065 0.000 0.232 201 S C 0.634 175.209 174.600 -0.042 0.000 1.016 201 S CA 0.578 58.737 58.200 -0.068 0.000 0.976 201 S CB 0.287 63.543 63.200 0.093 0.000 0.921 201 S HN 0.623 nan 8.310 nan 0.000 0.516 202 S N 0.718 116.369 115.700 -0.081 0.000 3.361 202 S HA -0.143 4.288 4.470 -0.065 0.000 0.288 202 S C 0.358 174.938 174.600 -0.034 0.000 1.269 202 S CA 0.936 59.105 58.200 -0.052 0.000 0.976 202 S CB -2.125 61.056 63.200 -0.031 0.000 1.162 202 S HN 0.724 nan 8.310 nan 0.000 0.643 203 T N 2.216 116.756 114.554 -0.024 0.000 2.918 203 T HA 0.448 4.759 4.350 -0.065 0.000 0.302 203 T C 0.138 174.822 174.700 -0.027 0.000 1.045 203 T CA 0.243 62.343 62.100 0.000 0.000 1.114 203 T CB 0.531 69.438 68.868 0.065 0.000 0.965 203 T HN 0.304 nan 8.240 nan 0.000 0.540 204 K N 2.137 122.517 120.400 -0.034 0.000 2.739 204 K HA 0.444 4.725 4.320 -0.065 0.000 0.288 204 K C -1.665 174.904 176.600 -0.052 0.000 1.142 204 K CA -0.423 55.834 56.287 -0.051 0.000 1.060 204 K CB 1.390 33.862 32.500 -0.047 0.000 1.338 204 K HN 0.279 nan 8.250 nan 0.000 0.514 205 V N 1.478 121.351 119.914 -0.068 0.000 2.735 205 V HA 0.448 4.529 4.120 -0.065 0.000 0.310 205 V C -0.651 175.388 176.094 -0.091 0.000 1.061 205 V CA -0.935 61.323 62.300 -0.070 0.000 0.913 205 V CB 2.187 33.967 31.823 -0.072 0.000 1.005 205 V HN 0.556 nan 8.190 nan 0.000 0.428 206 D N 2.604 122.959 120.400 -0.075 0.000 2.272 206 D HA 0.588 5.188 4.640 -0.065 0.000 0.247 206 D C -0.496 175.764 176.300 -0.066 0.000 0.990 206 D CA -0.664 53.287 54.000 -0.082 0.000 0.931 206 D CB 2.007 42.775 40.800 -0.054 0.000 1.195 206 D HN 0.271 nan 8.370 nan 0.000 0.477 207 K N 1.190 121.551 120.400 -0.066 0.000 2.616 207 K HA 0.239 4.520 4.320 -0.065 0.000 0.241 207 K C -0.897 175.721 176.600 0.029 0.000 0.961 207 K CA -0.522 55.751 56.287 -0.023 0.000 0.942 207 K CB 0.535 33.013 32.500 -0.036 0.000 1.153 207 K HN 0.156 nan 8.250 nan 0.000 0.452 208 K N 3.004 123.430 120.400 0.042 0.000 2.350 208 K HA 0.235 4.516 4.320 -0.065 0.000 0.279 208 K C -0.180 176.478 176.600 0.096 0.000 1.027 208 K CA -0.398 55.931 56.287 0.070 0.000 0.969 208 K CB 0.568 33.098 32.500 0.051 0.000 0.954 208 K HN 0.325 nan 8.250 nan 0.000 0.474 209 I N 3.447 124.093 120.570 0.126 0.000 2.312 209 I HA 0.120 4.251 4.170 -0.065 0.000 0.290 209 I C -0.606 175.563 176.117 0.086 0.000 1.008 209 I CA -0.380 60.995 61.300 0.126 0.000 1.226 209 I CB 1.533 39.633 38.000 0.168 0.000 1.371 209 I HN 0.204 nan 8.210 nan 0.000 0.468 210 V N 8.461 128.418 119.914 0.072 0.000 2.459 210 V HA 0.475 4.556 4.120 -0.065 0.000 0.295 210 V C -2.071 174.051 176.094 0.047 0.000 1.029 210 V CA -1.831 60.501 62.300 0.053 0.000 0.874 210 V CB 1.451 33.303 31.823 0.049 0.000 0.985 210 V HN 0.570 nan 8.190 nan 0.000 0.438 211 P HA 0.129 nan 4.420 nan 0.000 0.265 211 P C 0.045 177.362 177.300 0.029 0.000 1.187 211 P CA -0.150 62.968 63.100 0.029 0.000 0.766 211 P CB 0.389 32.102 31.700 0.022 0.000 0.820 212 R N 0.000 120.516 120.500 0.026 0.000 2.786 212 R HA 0.000 4.301 4.340 -0.065 0.000 0.208 212 R CA 0.000 56.114 56.100 0.023 0.000 0.921 212 R CB 0.000 30.311 30.300 0.019 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535