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 1v1j_1_L DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.817 121.328 120.500 0.018 0.000 2.536 2 R HA 0.808 5.148 4.340 -0.000 0.000 0.279 2 R C 0.586 176.895 176.300 0.015 0.000 1.001 2 R CA -0.545 55.563 56.100 0.013 0.000 1.027 2 R CB 1.525 31.832 30.300 0.012 0.000 1.096 2 R HN 0.544 nan 8.270 nan 0.000 0.502 3 S N 0.938 116.645 115.700 0.011 0.000 2.722 3 S HA 0.214 4.684 4.470 -0.000 0.000 0.292 3 S C 0.913 175.522 174.600 0.016 0.000 1.135 3 S CA -0.760 57.448 58.200 0.014 0.000 1.003 3 S CB 0.934 64.142 63.200 0.013 0.000 1.067 3 S HN 0.480 nan 8.310 nan 0.000 0.546 4 L N 0.777 122.012 121.223 0.021 0.000 2.261 4 L HA 0.009 4.349 4.340 -0.000 0.000 0.216 4 L C 2.562 179.447 176.870 0.025 0.000 1.114 4 L CA 1.976 56.834 54.840 0.029 0.000 0.777 4 L CB -1.012 41.071 42.059 0.040 0.000 0.910 4 L HN 0.964 nan 8.230 nan 0.000 0.440 5 A N -1.539 121.292 122.820 0.019 0.000 2.081 5 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 5 A C 1.932 179.517 177.584 0.001 0.000 1.158 5 A CA 0.720 52.765 52.037 0.014 0.000 0.724 5 A CB -0.200 18.809 19.000 0.015 0.000 0.826 5 A HN 0.402 nan 8.150 nan 0.000 0.463 6 N N -0.154 118.544 118.700 -0.003 0.000 2.392 6 N HA 0.316 5.056 4.740 -0.000 0.000 0.177 6 N C 0.070 175.561 175.510 -0.032 0.000 1.066 6 N CA 1.047 54.089 53.050 -0.014 0.000 0.895 6 N CB 0.527 39.009 38.487 -0.009 0.000 0.988 6 N HN 0.454 nan 8.380 nan 0.000 0.457 7 A N 0.453 123.253 122.820 -0.033 0.000 2.577 7 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 7 A C -2.843 174.712 177.584 -0.048 0.000 1.060 7 A CA -1.030 50.963 52.037 -0.073 0.000 0.697 7 A CB 1.557 20.515 19.000 -0.070 0.000 1.281 7 A HN -0.188 nan 8.150 nan 0.000 0.402 8 P HA 0.474 nan 4.420 nan 0.000 0.274 8 P C -0.570 176.805 177.300 0.123 0.000 1.256 8 P CA -0.171 62.937 63.100 0.014 0.000 0.795 8 P CB 0.523 32.230 31.700 0.012 0.000 1.038 9 I N 1.093 121.744 120.570 0.135 0.000 2.371 9 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 9 I C 1.013 177.226 176.117 0.161 0.000 1.028 9 I CA -0.629 60.755 61.300 0.140 0.000 1.345 9 I CB 0.649 38.709 38.000 0.100 0.000 1.407 9 I HN 0.269 nan 8.210 nan 0.000 0.501 10 M N 7.713 127.372 119.600 0.099 0.000 2.146 10 M HA 0.417 4.897 4.480 -0.000 0.000 0.357 10 M C -1.114 175.163 176.300 -0.038 0.000 1.261 10 M CA 0.041 55.313 55.300 -0.047 0.000 1.106 10 M CB 0.498 32.901 32.600 -0.328 0.000 1.612 10 M HN 0.380 nan 8.290 nan 0.000 0.470 11 I N 7.523 128.058 120.570 -0.059 0.000 2.382 11 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 11 I C -0.897 175.073 176.117 -0.246 0.000 1.007 11 I CA -0.401 60.846 61.300 -0.087 0.000 1.142 11 I CB 0.800 38.788 38.000 -0.021 0.000 1.289 11 I HN 0.780 nan 8.210 nan 0.000 0.453 12 L N 6.573 127.710 121.223 -0.144 0.000 2.309 12 L HA 0.512 4.852 4.340 -0.000 0.000 0.282 12 L C 0.040 176.856 176.870 -0.090 0.000 1.036 12 L CA -0.494 54.284 54.840 -0.103 0.000 0.806 12 L CB 1.465 43.529 42.059 0.008 0.000 1.220 12 L HN 0.527 nan 8.230 nan 0.000 0.429 13 N N 1.462 120.115 118.700 -0.079 0.000 2.258 13 N HA 0.410 5.150 4.740 -0.000 0.000 0.299 13 N C -0.180 175.355 175.510 0.042 0.000 1.047 13 N CA -0.304 52.731 53.050 -0.025 0.000 0.814 13 N CB 2.711 41.148 38.487 -0.083 0.000 1.413 13 N HN 0.752 nan 8.380 nan 0.000 0.478 14 G N 1.253 110.076 108.800 0.038 0.000 2.509 14 G HA2 0.386 4.346 3.960 -0.000 0.000 0.269 14 G HA3 0.386 4.346 3.960 -0.000 0.000 0.269 14 G C -2.507 172.374 174.900 -0.031 0.000 1.416 14 G CA -0.855 44.267 45.100 0.037 0.000 1.052 14 G HN 0.270 nan 8.290 nan 0.000 0.542 15 P HA 0.026 nan 4.420 nan 0.000 0.269 15 P C -0.110 177.104 177.300 -0.143 0.000 1.215 15 P CA 0.091 63.080 63.100 -0.183 0.000 0.780 15 P CB 0.543 32.007 31.700 -0.393 0.000 0.898 16 N N -0.517 118.113 118.700 -0.116 0.000 2.857 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.242 16 N C 1.002 176.444 175.510 -0.112 0.000 0.983 16 N CA 0.927 53.911 53.050 -0.110 0.000 0.934 16 N CB -1.618 36.792 38.487 -0.129 0.000 1.115 16 N HN 0.448 nan 8.380 nan 0.000 0.593 17 L N 1.495 122.670 121.223 -0.079 0.000 2.395 17 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 17 L C 2.109 178.967 176.870 -0.020 0.000 1.130 17 L CA 0.946 55.751 54.840 -0.058 0.000 0.826 17 L CB -0.367 41.692 42.059 -0.000 0.000 0.941 17 L HN 0.312 nan 8.230 nan 0.000 0.451 18 N N 1.149 119.846 118.700 -0.006 0.000 2.348 18 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 18 N C 1.368 176.875 175.510 -0.006 0.000 1.019 18 N CA 1.306 54.365 53.050 0.015 0.000 0.880 18 N CB -0.408 38.094 38.487 0.025 0.000 0.965 18 N HN 0.410 nan 8.380 nan 0.000 0.437 19 L N 0.255 121.455 121.223 -0.038 0.000 2.629 19 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 19 L C 0.379 177.218 176.870 -0.052 0.000 1.151 19 L CA -0.685 54.130 54.840 -0.041 0.000 0.924 19 L CB -0.258 41.769 42.059 -0.054 0.000 1.137 19 L HN 0.038 nan 8.230 nan 0.000 0.457 20 L N 1.377 122.568 121.223 -0.052 0.000 2.559 20 L HA 0.133 4.473 4.340 -0.000 0.000 0.282 20 L C 1.290 178.158 176.870 -0.003 0.000 1.232 20 L CA 1.513 56.331 54.840 -0.037 0.000 0.885 20 L CB 0.335 42.392 42.059 -0.004 0.000 1.131 20 L HN 0.382 nan 8.230 nan 0.000 0.498 21 G N 2.999 111.812 108.800 0.022 0.000 2.157 21 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 21 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 21 G C 0.627 175.541 174.900 0.023 0.000 0.979 21 G CA 0.578 45.696 45.100 0.031 0.000 0.650 21 G HN 0.663 nan 8.290 nan 0.000 0.529 22 Q N -0.880 118.930 119.800 0.015 0.000 2.140 22 Q HA 0.219 4.559 4.340 -0.000 0.000 0.227 22 Q C 0.806 176.817 176.000 0.019 0.000 0.798 22 Q CA 0.123 55.933 55.803 0.012 0.000 0.987 22 Q CB 1.020 29.759 28.738 0.002 0.000 1.161 22 Q HN 0.676 nan 8.270 nan 0.000 0.480 23 R N -0.621 119.898 120.500 0.032 0.000 2.634 23 R HA 0.174 4.514 4.340 -0.000 0.000 0.263 23 R C -1.335 175.028 176.300 0.105 0.000 1.060 23 R CA -0.490 55.639 56.100 0.048 0.000 0.898 23 R CB 0.485 30.800 30.300 0.024 0.000 1.253 23 R HN 0.056 nan 8.270 nan 0.000 0.461 24 Q N 0.509 120.377 119.800 0.113 0.000 2.439 24 Q HA -0.144 4.196 4.340 -0.000 0.000 0.325 24 Q C -1.699 174.406 176.000 0.174 0.000 1.372 24 Q CA 0.657 56.554 55.803 0.157 0.000 0.909 24 Q CB -1.084 27.810 28.738 0.260 0.000 1.167 24 Q HN 0.564 nan 8.270 nan 0.000 0.418 25 P HA -0.235 nan 4.420 nan 0.000 0.216 25 P C 1.350 178.687 177.300 0.063 0.000 1.153 25 P CA 2.163 65.320 63.100 0.094 0.000 0.848 25 P CB -0.005 31.731 31.700 0.059 0.000 0.787 26 E N 0.004 120.226 120.200 0.037 0.000 2.267 26 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 26 E C 1.947 178.528 176.600 -0.032 0.000 0.998 26 E CA 1.390 57.794 56.400 0.006 0.000 0.830 26 E CB -1.340 28.361 29.700 0.002 0.000 0.751 26 E HN 0.327 nan 8.360 nan 0.000 0.491 27 I N -2.474 118.063 120.570 -0.055 0.000 2.729 27 I HA 0.056 4.226 4.170 -0.000 0.000 0.256 27 I C 1.835 177.745 176.117 -0.345 0.000 1.115 27 I CA 0.554 61.708 61.300 -0.244 0.000 1.446 27 I CB 0.406 38.195 38.000 -0.353 0.000 1.176 27 I HN 0.281 nan 8.210 nan 0.000 0.446 28 Y N 0.803 121.125 120.300 0.036 0.000 2.442 28 Y HA 0.432 4.983 4.550 0.000 0.000 0.250 28 Y C 1.229 177.155 175.900 0.043 0.000 1.113 28 Y CA 0.333 58.461 58.100 0.048 0.000 1.273 28 Y CB 0.502 38.992 38.460 0.051 0.000 1.138 28 Y HN 0.194 nan 8.280 nan 0.000 0.522 29 G N 0.408 109.296 108.800 0.148 0.000 2.685 29 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.387 29 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.387 29 G C 0.389 175.343 174.900 0.089 0.000 1.324 29 G CA -0.159 44.998 45.100 0.094 0.000 0.878 29 G HN 0.403 nan 8.290 nan 0.000 0.527 30 S N -0.782 114.952 115.700 0.056 0.000 2.578 30 S HA 0.362 4.832 4.470 -0.000 0.000 0.231 30 S C 0.067 174.683 174.600 0.026 0.000 0.994 30 S CA 0.480 58.704 58.200 0.041 0.000 0.956 30 S CB 0.509 63.726 63.200 0.028 0.000 0.870 30 S HN 0.641 nan 8.310 nan 0.000 0.494 31 D N 3.597 124.013 120.400 0.028 0.000 2.341 31 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 31 D C 0.697 177.000 176.300 0.004 0.000 1.106 31 D CA 0.402 54.406 54.000 0.006 0.000 0.905 31 D CB 1.642 42.442 40.800 -0.000 0.000 1.202 31 D HN 0.462 nan 8.370 nan 0.000 0.426 32 T N -1.325 113.218 114.554 -0.018 0.000 2.897 32 T HA 0.201 4.551 4.350 -0.000 0.000 0.278 32 T C 1.208 175.885 174.700 -0.038 0.000 0.981 32 T CA -0.782 61.307 62.100 -0.019 0.000 0.973 32 T CB 0.892 69.745 68.868 -0.024 0.000 1.092 32 T HN 0.085 nan 8.240 nan 0.000 0.543 33 L N 1.073 122.286 121.223 -0.017 0.000 2.083 33 L HA 0.150 4.490 4.340 -0.000 0.000 0.209 33 L C 2.816 179.617 176.870 -0.115 0.000 1.083 33 L CA 2.198 57.040 54.840 0.003 0.000 0.752 33 L CB -1.482 40.635 42.059 0.096 0.000 0.899 33 L HN 0.946 nan 8.230 nan 0.000 0.433 34 A N -1.063 121.689 122.820 -0.114 0.000 1.933 34 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 34 A C 1.981 179.434 177.584 -0.218 0.000 1.175 34 A CA 1.832 53.758 52.037 -0.185 0.000 0.628 34 A CB -0.643 18.290 19.000 -0.111 0.000 0.814 34 A HN 0.487 nan 8.150 nan 0.000 0.444 35 D N -0.265 120.043 120.400 -0.153 0.000 2.144 35 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 35 D C 2.069 178.256 176.300 -0.189 0.000 0.978 35 D CA 1.377 55.295 54.000 -0.138 0.000 0.833 35 D CB -0.273 40.476 40.800 -0.084 0.000 0.961 35 D HN 0.257 nan 8.370 nan 0.000 0.470 36 V N 1.121 120.894 119.914 -0.235 0.000 2.307 36 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 36 V C 2.499 178.334 176.094 -0.432 0.000 1.045 36 V CA 1.673 63.791 62.300 -0.304 0.000 1.024 36 V CB -0.461 31.146 31.823 -0.360 0.000 0.651 36 V HN 0.199 nan 8.190 nan 0.000 0.449 37 E N 0.605 120.342 120.200 -0.771 0.000 2.085 37 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 37 E C 2.183 178.508 176.600 -0.459 0.000 0.994 37 E CA 1.628 57.383 56.400 -1.074 0.000 0.801 37 E CB -0.272 28.625 29.700 -1.339 0.000 0.743 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 A N 0.882 123.507 122.820 -0.324 0.000 1.972 38 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 38 A C 2.206 179.712 177.584 -0.130 0.000 1.169 38 A CA 1.058 52.983 52.037 -0.186 0.000 0.635 38 A CB -0.562 18.352 19.000 -0.143 0.000 0.810 38 A HN 0.340 nan 8.150 nan 0.000 0.446 39 L N -0.956 120.187 121.223 -0.132 0.000 2.056 39 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 39 L C 2.642 179.490 176.870 -0.036 0.000 1.078 39 L CA 1.282 56.079 54.840 -0.072 0.000 0.749 39 L CB -0.557 41.462 42.059 -0.066 0.000 0.901 39 L HN 0.494 nan 8.230 nan 0.000 0.433 40 C N -1.368 117.903 119.300 -0.048 0.000 2.440 40 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 40 C C 2.796 177.802 174.990 0.027 0.000 1.295 40 C CA 0.118 59.158 59.018 0.036 0.000 1.738 40 C CB -0.402 27.406 27.740 0.113 0.000 1.987 40 C HN 0.324 nan 8.230 nan 0.000 0.492 41 V N 1.335 121.232 119.914 -0.029 0.000 2.343 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 41 V C 2.532 178.628 176.094 0.003 0.000 1.051 41 V CA 2.272 64.563 62.300 -0.015 0.000 1.036 41 V CB -0.606 31.186 31.823 -0.052 0.000 0.654 41 V HN 0.595 nan 8.190 nan 0.000 0.451 42 K N 0.375 120.769 120.400 -0.009 0.000 2.026 42 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 42 K C 2.160 178.776 176.600 0.026 0.000 1.048 42 K CA 1.590 57.877 56.287 -0.001 0.000 0.929 42 K CB -0.422 32.071 32.500 -0.013 0.000 0.713 42 K HN 0.391 nan 8.250 nan 0.000 0.439 43 A N 0.766 123.617 122.820 0.051 0.000 1.933 43 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 43 A C 2.295 179.977 177.584 0.162 0.000 1.175 43 A CA 1.883 53.983 52.037 0.105 0.000 0.628 43 A CB -0.799 18.272 19.000 0.119 0.000 0.814 43 A HN 0.500 nan 8.150 nan 0.000 0.444 44 A N -0.457 122.439 122.820 0.125 0.000 1.970 44 A HA 0.322 4.642 4.320 -0.000 0.000 0.216 44 A C 2.418 180.072 177.584 0.117 0.000 1.170 44 A CA 1.550 53.674 52.037 0.146 0.000 0.645 44 A CB -0.783 18.278 19.000 0.102 0.000 0.816 44 A HN 0.965 nan 8.150 nan 0.000 0.447 45 A N 0.057 122.913 122.820 0.061 0.000 1.969 45 A HA 0.202 4.521 4.320 -0.000 0.000 0.218 45 A C 2.392 179.975 177.584 -0.002 0.000 1.169 45 A CA 1.716 53.770 52.037 0.028 0.000 0.635 45 A CB -0.859 18.146 19.000 0.008 0.000 0.810 45 A HN 1.031 nan 8.150 nan 0.000 0.445 46 A N -1.438 121.360 122.820 -0.037 0.000 2.076 46 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 46 A C 1.783 179.202 177.584 -0.275 0.000 1.160 46 A CA 1.482 53.421 52.037 -0.163 0.000 0.653 46 A CB -0.701 18.159 19.000 -0.233 0.000 0.801 46 A HN 0.687 nan 8.150 nan 0.000 0.455 47 H N -2.016 117.067 119.070 0.022 0.000 2.652 47 H HA 0.284 4.839 4.556 -0.000 0.000 0.274 47 H C 1.455 176.794 175.328 0.018 0.000 1.021 47 H CA 0.634 56.695 56.048 0.022 0.000 1.187 47 H CB 0.455 30.234 29.762 0.029 0.000 1.505 47 H HN 0.623 nan 8.280 nan 0.000 0.530 48 G N 0.714 109.566 108.800 0.086 0.000 2.134 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 48 G C 0.559 175.493 174.900 0.058 0.000 0.993 48 G CA 0.080 45.213 45.100 0.055 0.000 0.669 48 G HN 0.713 nan 8.290 nan 0.000 0.519 49 G N -1.274 107.571 108.800 0.075 0.000 3.016 49 G HA2 0.993 4.953 3.960 -0.000 0.000 0.270 49 G HA3 0.993 4.953 3.960 -0.000 0.000 0.270 49 G C -0.083 174.847 174.900 0.049 0.000 1.352 49 G CA 0.614 45.749 45.100 0.059 0.000 1.060 49 G HN 1.344 nan 8.290 nan 0.000 0.538 50 T N -3.164 111.416 114.554 0.044 0.000 2.838 50 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 50 T C -0.460 174.276 174.700 0.060 0.000 1.113 50 T CA -0.294 61.830 62.100 0.040 0.000 1.008 50 T CB 1.324 70.204 68.868 0.020 0.000 1.259 50 T HN 1.602 nan 8.240 nan 0.000 0.520 51 V N -1.790 118.164 119.914 0.067 0.000 3.102 51 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 51 V C -1.807 174.349 176.094 0.104 0.000 1.135 51 V CA -0.874 61.488 62.300 0.103 0.000 1.022 51 V CB 2.026 33.928 31.823 0.132 0.000 1.056 51 V HN 1.062 nan 8.190 nan 0.000 0.436 52 D N 1.624 122.104 120.400 0.132 0.000 2.473 52 D HA 0.410 5.050 4.640 -0.000 0.000 0.253 52 D C -1.746 174.606 176.300 0.088 0.000 1.233 52 D CA -0.176 53.886 54.000 0.102 0.000 0.908 52 D CB 1.456 42.351 40.800 0.159 0.000 1.170 52 D HN 0.601 nan 8.370 nan 0.000 0.558 53 F N 4.195 124.103 119.950 -0.070 0.000 2.426 53 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 53 F C -0.215 175.514 175.800 -0.118 0.000 1.124 53 F CA -0.407 57.550 58.000 -0.072 0.000 1.008 53 F CB 0.727 39.694 39.000 -0.056 0.000 1.139 53 F HN 0.195 nan 8.300 nan 0.000 0.452 54 R N 4.056 124.350 120.500 -0.343 0.000 2.774 54 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 54 R C -1.596 174.620 176.300 -0.140 0.000 1.000 54 R CA -1.223 54.721 56.100 -0.259 0.000 0.906 54 R CB 2.352 32.271 30.300 -0.635 0.000 1.227 54 R HN 0.486 nan 8.270 nan 0.000 0.468 55 Q N 1.452 121.314 119.800 0.104 0.000 2.331 55 Q HA 0.494 4.833 4.340 -0.000 0.000 0.272 55 Q C -1.696 174.498 176.000 0.323 0.000 1.062 55 Q CA -0.253 55.648 55.803 0.163 0.000 0.806 55 Q CB 2.705 31.506 28.738 0.104 0.000 1.312 55 Q HN 0.645 nan 8.270 nan 0.000 0.431 56 S N 2.434 118.282 115.700 0.247 0.000 2.579 56 S HA 0.507 4.977 4.470 -0.000 0.000 0.272 56 S C -0.476 174.182 174.600 0.097 0.000 1.141 56 S CA -0.469 57.831 58.200 0.167 0.000 0.843 56 S CB 1.040 64.225 63.200 -0.025 0.000 1.122 56 S HN 0.683 nan 8.310 nan 0.000 0.468 57 N N 1.190 119.932 118.700 0.069 0.000 2.280 57 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 57 N C -0.664 174.797 175.510 -0.081 0.000 1.109 57 N CA 0.278 53.291 53.050 -0.062 0.000 0.855 57 N CB 0.064 38.448 38.487 -0.171 0.000 0.974 57 N HN 0.575 nan 8.380 nan 0.000 0.482 58 H N 0.512 119.617 119.070 0.059 0.000 2.504 58 H HA 0.101 4.658 4.556 0.001 0.000 0.322 58 H C 0.813 176.076 175.328 -0.108 0.000 1.055 58 H CA -0.208 55.839 56.048 -0.001 0.000 1.231 58 H CB 2.287 31.979 29.762 -0.116 0.000 1.417 58 H HN 0.196 nan 8.280 nan 0.000 0.472 59 E N 3.239 123.329 120.200 -0.183 0.000 2.058 59 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 59 E C 1.990 178.393 176.600 -0.330 0.000 0.997 59 E CA 1.354 57.421 56.400 -0.555 0.000 0.801 59 E CB -0.129 29.061 29.700 -0.849 0.000 0.746 59 E HN 0.898 nan 8.360 nan 0.000 0.450 60 G N 0.514 109.171 108.800 -0.239 0.000 2.432 60 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 60 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 60 G C 1.419 176.133 174.900 -0.310 0.000 1.135 60 G CA 0.827 45.787 45.100 -0.233 0.000 0.767 60 G HN 0.414 nan 8.290 nan 0.000 0.550 61 E N -0.086 119.891 120.200 -0.370 0.000 2.107 61 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 61 E C 2.428 178.519 176.600 -0.847 0.000 0.982 61 E CA 0.203 56.198 56.400 -0.675 0.000 0.809 61 E CB -0.163 29.097 29.700 -0.733 0.000 0.756 61 E HN 0.440 nan 8.360 nan 0.000 0.459 62 L N 0.243 121.168 121.223 -0.496 0.000 2.083 62 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 62 L C 2.462 179.202 176.870 -0.216 0.000 1.083 62 L CA 0.623 55.306 54.840 -0.261 0.000 0.752 62 L CB -0.308 41.693 42.059 -0.096 0.000 0.899 62 L HN 0.108 nan 8.230 nan 0.000 0.433 63 V N -0.241 119.497 119.914 -0.294 0.000 2.295 63 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 63 V C 2.138 177.928 176.094 -0.506 0.000 1.049 63 V CA 1.921 64.003 62.300 -0.363 0.000 1.024 63 V CB -0.502 31.110 31.823 -0.353 0.000 0.648 63 V HN 0.437 nan 8.190 nan 0.000 0.447 64 D N -1.011 119.151 120.400 -0.397 0.000 2.123 64 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 64 D C 1.951 178.261 176.300 0.017 0.000 0.992 64 D CA 1.215 55.076 54.000 -0.232 0.000 0.833 64 D CB -0.229 40.462 40.800 -0.181 0.000 0.954 64 D HN 0.528 nan 8.370 nan 0.000 0.455 65 W N 0.914 122.136 121.300 -0.130 0.000 2.402 65 W HA 0.091 4.750 4.660 -0.001 0.000 0.286 65 W C 2.323 178.776 176.519 -0.110 0.000 1.221 65 W CA -0.197 57.089 57.345 -0.098 0.000 1.257 65 W CB -1.036 28.367 29.460 -0.096 0.000 1.120 65 W HN 0.015 nan 8.180 nan 0.000 0.551 66 I N -0.829 119.789 120.570 0.080 0.000 2.315 66 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 66 I C 2.270 178.461 176.117 0.124 0.000 1.117 66 I CA 1.446 62.771 61.300 0.042 0.000 1.404 66 I CB -0.587 37.408 38.000 -0.009 0.000 1.071 66 I HN 0.028 nan 8.210 nan 0.000 0.419 67 H N -0.368 118.734 119.070 0.054 0.000 2.421 67 H HA -0.211 4.345 4.556 -0.001 0.000 0.298 67 H C 2.153 177.520 175.328 0.064 0.000 1.087 67 H CA 1.225 57.301 56.048 0.047 0.000 1.330 67 H CB 0.118 29.903 29.762 0.038 0.000 1.388 67 H HN 0.405 nan 8.280 nan 0.000 0.526 68 E N 0.957 121.284 120.200 0.211 0.000 2.107 68 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 68 E C 2.380 179.074 176.600 0.157 0.000 0.982 68 E CA 0.664 57.167 56.400 0.171 0.000 0.809 68 E CB 0.003 29.806 29.700 0.171 0.000 0.756 68 E HN 0.447 nan 8.360 nan 0.000 0.459 69 A N 1.312 124.165 122.820 0.055 0.000 1.972 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 69 A C 2.097 179.763 177.584 0.137 0.000 1.169 69 A CA 1.160 53.202 52.037 0.009 0.000 0.635 69 A CB -0.423 18.487 19.000 -0.151 0.000 0.810 69 A HN 0.184 nan 8.150 nan 0.000 0.446 70 R N -0.659 119.909 120.500 0.112 0.000 2.159 70 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 70 R C 1.575 177.930 176.300 0.091 0.000 1.131 70 R CA 1.477 57.633 56.100 0.092 0.000 0.982 70 R CB -0.356 29.988 30.300 0.073 0.000 0.868 70 R HN 0.550 nan 8.270 nan 0.000 0.453 71 L N -0.713 120.576 121.223 0.111 0.000 2.408 71 L HA 0.083 4.423 4.340 -0.000 0.000 0.215 71 L C 1.262 178.183 176.870 0.085 0.000 1.081 71 L CA 0.519 55.409 54.840 0.083 0.000 0.840 71 L CB 0.044 42.147 42.059 0.072 0.000 1.002 71 L HN 0.117 nan 8.230 nan 0.000 0.468 72 N N -1.782 117.013 118.700 0.157 0.000 2.171 72 N HA 0.133 4.873 4.740 -0.000 0.000 0.212 72 N C -0.339 175.095 175.510 -0.128 0.000 1.184 72 N CA 0.071 53.145 53.050 0.041 0.000 0.888 72 N CB 0.974 39.465 38.487 0.007 0.000 1.038 72 N HN 0.313 nan 8.380 nan 0.000 0.517 73 H N -0.989 118.089 119.070 0.014 0.000 2.855 73 H HA 0.268 4.823 4.556 -0.000 0.000 0.363 73 H C 0.867 176.204 175.328 0.014 0.000 1.185 73 H CA -0.937 55.118 56.048 0.011 0.000 1.174 73 H CB 1.273 31.041 29.762 0.009 0.000 1.857 73 H HN 0.059 nan 8.280 nan 0.000 0.565 74 C N -0.928 118.458 119.300 0.143 0.000 2.926 74 C HA 0.777 5.237 4.460 -0.000 0.000 0.272 74 C C 0.909 175.941 174.990 0.070 0.000 1.249 74 C CA 0.408 59.472 59.018 0.078 0.000 1.691 74 C CB -1.029 26.739 27.740 0.047 0.000 1.983 74 C HN 0.925 nan 8.230 nan 0.000 0.615 75 G N -0.027 108.825 108.800 0.086 0.000 2.356 75 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 75 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 75 G C -1.953 172.971 174.900 0.041 0.000 1.423 75 G CA -0.625 44.506 45.100 0.053 0.000 0.806 75 G HN 0.246 nan 8.290 nan 0.000 0.527 76 I N 0.089 120.670 120.570 0.018 0.000 2.582 76 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 76 I C -0.620 175.496 176.117 -0.002 0.000 1.066 76 I CA -1.156 60.143 61.300 -0.003 0.000 1.053 76 I CB 2.430 40.422 38.000 -0.013 0.000 1.241 76 I HN 0.243 nan 8.210 nan 0.000 0.421 77 V N 6.988 126.901 119.914 -0.002 0.000 2.384 77 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 77 V C -0.370 175.700 176.094 -0.040 0.000 1.020 77 V CA -0.529 61.764 62.300 -0.012 0.000 0.850 77 V CB 2.085 33.931 31.823 0.039 0.000 0.987 77 V HN 0.513 nan 8.190 nan 0.000 0.436 78 I N 4.643 125.162 120.570 -0.084 0.000 2.499 78 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 78 I C -0.923 175.086 176.117 -0.180 0.000 1.048 78 I CA -0.491 60.752 61.300 -0.094 0.000 1.062 78 I CB 1.922 39.889 38.000 -0.056 0.000 1.238 78 I HN 0.602 nan 8.210 nan 0.000 0.426 79 N N 9.131 127.739 118.700 -0.152 0.000 2.621 79 N HA 0.448 5.188 4.740 -0.000 0.000 0.237 79 N C -2.321 173.143 175.510 -0.077 0.000 0.997 79 N CA -2.446 50.485 53.050 -0.197 0.000 0.918 79 N CB 1.483 39.900 38.487 -0.117 0.000 1.122 79 N HN 0.314 nan 8.380 nan 0.000 0.510 80 P HA 0.141 nan 4.420 nan 0.000 0.245 80 P C 0.508 177.826 177.300 0.031 0.000 1.212 80 P CA 0.411 63.528 63.100 0.029 0.000 0.774 80 P CB 0.183 31.911 31.700 0.047 0.000 0.999 81 A N 0.945 123.783 122.820 0.031 0.000 5.481 81 A HA -0.316 4.004 4.320 -0.000 0.000 0.318 81 A C 2.036 179.614 177.584 -0.009 0.000 1.837 81 A CA 1.910 53.974 52.037 0.047 0.000 0.717 81 A CB -2.121 16.867 19.000 -0.019 0.000 1.349 81 A HN 0.279 nan 8.150 nan 0.000 0.388 82 A N -2.496 120.285 122.820 -0.064 0.000 2.019 82 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 82 A C 1.840 179.434 177.584 0.016 0.000 1.164 82 A CA 2.209 54.251 52.037 0.009 0.000 0.644 82 A CB -0.780 18.163 19.000 -0.095 0.000 0.805 82 A HN 0.952 nan 8.150 nan 0.000 0.449 83 Y N 0.397 120.709 120.300 0.020 0.000 2.497 83 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 83 Y C 2.783 178.676 175.900 -0.011 0.000 1.137 83 Y CA 0.391 58.499 58.100 0.014 0.000 1.285 83 Y CB -0.143 38.313 38.460 -0.006 0.000 0.991 83 Y HN 0.310 nan 8.280 nan 0.000 0.556 84 S N -0.658 115.034 115.700 -0.012 0.000 2.392 84 S HA -0.225 4.245 4.470 -0.000 0.000 0.232 84 S C 1.240 175.755 174.600 -0.143 0.000 1.041 84 S CA 1.515 59.617 58.200 -0.164 0.000 1.026 84 S CB -0.345 62.599 63.200 -0.428 0.000 0.845 84 S HN 0.583 nan 8.310 nan 0.000 0.465 85 H N 0.089 119.296 119.070 0.229 0.000 2.553 85 H HA 0.207 4.763 4.556 -0.000 0.000 0.265 85 H C 2.001 177.544 175.328 0.358 0.000 0.964 85 H CA 1.449 57.636 56.048 0.231 0.000 1.156 85 H CB -0.068 29.828 29.762 0.225 0.000 1.411 85 H HN 0.632 nan 8.280 nan 0.000 0.558 86 T N -3.728 111.102 114.554 0.460 0.000 2.969 86 T HA 0.109 4.459 4.350 -0.000 0.000 0.258 86 T C 0.880 175.737 174.700 0.262 0.000 0.962 86 T CA -0.213 62.136 62.100 0.416 0.000 0.903 86 T CB 0.072 69.114 68.868 0.290 0.000 1.177 86 T HN 0.038 nan 8.240 nan 0.000 0.511 87 S N 1.496 117.318 115.700 0.204 0.000 2.415 87 S HA 0.447 4.917 4.470 -0.000 0.000 0.313 87 S C 1.093 175.561 174.600 -0.219 0.000 1.067 87 S CA -0.599 57.574 58.200 -0.046 0.000 1.099 87 S CB 0.477 63.630 63.200 -0.078 0.000 0.991 87 S HN 0.232 nan 8.310 nan 0.000 0.491 88 V N 5.327 124.992 119.914 -0.416 0.000 2.809 88 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 88 V C 2.555 178.520 176.094 -0.215 0.000 1.080 88 V CA 1.881 63.909 62.300 -0.452 0.000 1.102 88 V CB -1.013 30.540 31.823 -0.449 0.000 0.705 88 V HN 0.903 nan 8.190 nan 0.000 0.475 89 A N -0.013 122.699 122.820 -0.180 0.000 1.930 89 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 89 A C 2.147 179.665 177.584 -0.112 0.000 1.175 89 A CA 1.534 53.490 52.037 -0.136 0.000 0.627 89 A CB -0.381 18.524 19.000 -0.158 0.000 0.815 89 A HN 0.503 nan 8.150 nan 0.000 0.443 90 I N -0.813 119.689 120.570 -0.113 0.000 2.500 90 I HA -0.152 4.018 4.170 -0.000 0.000 0.252 90 I C 2.348 178.448 176.117 -0.029 0.000 1.142 90 I CA 0.730 61.985 61.300 -0.075 0.000 1.451 90 I CB -0.113 37.852 38.000 -0.059 0.000 1.093 90 I HN 0.418 nan 8.210 nan 0.000 0.430 91 L N 0.797 122.006 121.223 -0.022 0.000 2.017 91 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 91 L C 1.865 178.739 176.870 0.007 0.000 1.073 91 L CA 2.081 56.928 54.840 0.013 0.000 0.745 91 L CB -0.769 41.307 42.059 0.029 0.000 0.894 91 L HN 0.134 nan 8.230 nan 0.000 0.432 92 D N -0.171 120.219 120.400 -0.016 0.000 2.178 92 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 92 D C 2.186 178.507 176.300 0.036 0.000 0.974 92 D CA 1.321 55.324 54.000 0.004 0.000 0.841 92 D CB -0.054 40.740 40.800 -0.010 0.000 0.953 92 D HN 0.534 nan 8.370 nan 0.000 0.478 93 A N 0.466 123.309 122.820 0.037 0.000 1.898 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 93 A C 2.317 179.954 177.584 0.088 0.000 1.181 93 A CA 0.745 52.842 52.037 0.099 0.000 0.620 93 A CB -0.690 18.315 19.000 0.009 0.000 0.819 93 A HN 0.217 nan 8.150 nan 0.000 0.442 94 L N -0.499 120.751 121.223 0.045 0.000 2.191 94 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 94 L C 2.031 178.926 176.870 0.042 0.000 1.103 94 L CA 1.319 56.184 54.840 0.041 0.000 0.769 94 L CB -0.589 41.487 42.059 0.029 0.000 0.908 94 L HN 0.486 nan 8.230 nan 0.000 0.438 95 N N -0.943 117.780 118.700 0.039 0.000 2.459 95 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 95 N C 1.661 177.189 175.510 0.031 0.000 1.046 95 N CA 1.220 54.290 53.050 0.033 0.000 0.904 95 N CB 0.149 38.653 38.487 0.029 0.000 0.964 95 N HN 0.407 nan 8.380 nan 0.000 0.444 96 T N -2.727 111.851 114.554 0.040 0.000 3.081 96 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 96 T C 1.022 175.739 174.700 0.028 0.000 1.113 96 T CA 0.110 62.226 62.100 0.025 0.000 1.082 96 T CB -0.414 68.461 68.868 0.012 0.000 0.939 96 T HN 0.075 nan 8.240 nan 0.000 0.506 97 C N 3.927 123.251 119.300 0.041 0.000 3.025 97 C HA 0.259 4.719 4.460 -0.000 0.000 0.547 97 C C 0.291 175.299 174.990 0.029 0.000 1.058 97 C CA -1.578 57.464 59.018 0.040 0.000 1.164 97 C CB -2.240 25.527 27.740 0.046 0.000 1.405 97 C HN 0.484 nan 8.230 nan 0.000 0.610 98 D N 1.200 121.613 120.400 0.023 0.000 2.434 98 D HA 0.265 4.905 4.640 -0.000 0.000 0.252 98 D C 1.275 177.587 176.300 0.019 0.000 1.185 98 D CA 1.601 55.612 54.000 0.019 0.000 0.886 98 D CB 0.759 41.567 40.800 0.013 0.000 1.148 98 D HN 0.771 nan 8.370 nan 0.000 0.483 99 G N 1.907 110.719 108.800 0.019 0.000 2.225 99 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 99 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 99 G C 0.269 175.181 174.900 0.020 0.000 0.988 99 G CA -0.121 44.989 45.100 0.017 0.000 0.625 99 G HN 0.477 nan 8.290 nan 0.000 0.527 100 L N 2.941 124.179 121.223 0.025 0.000 2.319 100 L HA 0.598 4.938 4.340 -0.000 0.000 0.280 100 L C -1.789 175.095 176.870 0.023 0.000 1.099 100 L CA -1.930 52.927 54.840 0.028 0.000 0.828 100 L CB 0.569 42.649 42.059 0.036 0.000 1.150 100 L HN -0.047 nan 8.230 nan 0.000 0.442 101 P HA 0.183 nan 4.420 nan 0.000 0.271 101 P C -1.324 175.986 177.300 0.015 0.000 1.220 101 P CA -0.114 62.996 63.100 0.016 0.000 0.768 101 P CB 0.916 32.624 31.700 0.013 0.000 0.848 102 V N 4.631 124.552 119.914 0.011 0.000 2.531 102 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 102 V C -0.129 175.964 176.094 -0.002 0.000 1.034 102 V CA -0.661 61.642 62.300 0.005 0.000 0.865 102 V CB 2.358 34.185 31.823 0.007 0.000 0.995 102 V HN 0.210 nan 8.190 nan 0.000 0.424 103 V N 3.907 123.814 119.914 -0.011 0.000 2.448 103 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 103 V C -0.006 176.053 176.094 -0.059 0.000 1.025 103 V CA -0.632 61.656 62.300 -0.021 0.000 0.859 103 V CB 1.824 33.641 31.823 -0.009 0.000 0.988 103 V HN 0.955 nan 8.190 nan 0.000 0.431 104 E N 3.650 123.810 120.200 -0.068 0.000 2.259 104 E HA 0.579 4.929 4.350 -0.000 0.000 0.281 104 E C -1.451 175.017 176.600 -0.220 0.000 1.027 104 E CA -0.294 56.020 56.400 -0.142 0.000 0.838 104 E CB 1.622 31.274 29.700 -0.080 0.000 1.066 104 E HN 0.484 nan 8.360 nan 0.000 0.401 105 V N 5.246 124.919 119.914 -0.402 0.000 2.735 105 V HA 0.352 4.472 4.120 -0.000 0.000 0.310 105 V C -0.772 174.951 176.094 -0.619 0.000 1.061 105 V CA -0.802 61.240 62.300 -0.429 0.000 0.913 105 V CB 1.978 33.449 31.823 -0.586 0.000 1.005 105 V HN 0.714 nan 8.190 nan 0.000 0.428 106 H N 4.114 123.121 119.070 -0.105 0.000 2.667 106 H HA 0.502 5.058 4.556 -0.000 0.000 0.353 106 H C 0.559 175.883 175.328 -0.005 0.000 1.072 106 H CA -0.502 55.526 56.048 -0.033 0.000 1.214 106 H CB 2.636 32.393 29.762 -0.009 0.000 1.600 106 H HN 0.476 nan 8.280 nan 0.000 0.527 107 I N 1.074 121.749 120.570 0.174 0.000 2.233 107 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 107 I C 1.339 177.502 176.117 0.077 0.000 1.093 107 I CA 0.843 62.238 61.300 0.158 0.000 1.380 107 I CB 0.121 38.290 38.000 0.281 0.000 1.067 107 I HN 0.423 nan 8.210 nan 0.000 0.413 108 S N 0.944 116.657 115.700 0.023 0.000 2.632 108 S HA 0.132 4.602 4.470 -0.000 0.000 0.267 108 S C 0.111 174.688 174.600 -0.039 0.000 1.276 108 S CA -0.690 57.452 58.200 -0.098 0.000 0.998 108 S CB 1.078 64.117 63.200 -0.269 0.000 0.953 108 S HN 0.220 nan 8.310 nan 0.000 0.547 109 N N 1.328 119.992 118.700 -0.061 0.000 2.521 109 N HA 0.154 4.893 4.740 -0.000 0.000 0.236 109 N C 1.061 176.496 175.510 -0.125 0.000 1.067 109 N CA -0.869 52.158 53.050 -0.038 0.000 0.939 109 N CB -0.311 38.175 38.487 -0.002 0.000 1.201 109 N HN 0.765 nan 8.380 nan 0.000 0.511 110 I N 0.143 120.564 120.570 -0.249 0.000 2.700 110 I HA -0.160 4.010 4.170 -0.000 0.000 0.261 110 I C 0.934 176.812 176.117 -0.398 0.000 1.219 110 I CA 1.010 62.100 61.300 -0.349 0.000 1.463 110 I CB -0.305 37.411 38.000 -0.474 0.000 1.092 110 I HN 0.366 nan 8.210 nan 0.000 0.452 111 H N 1.486 120.432 119.070 -0.206 0.000 2.547 111 H HA 0.072 4.628 4.556 0.000 0.000 0.272 111 H C 1.208 176.325 175.328 -0.353 0.000 0.989 111 H CA 0.808 56.606 56.048 -0.417 0.000 1.214 111 H CB 0.051 29.624 29.762 -0.315 0.000 1.389 111 H HN 0.649 nan 8.280 nan 0.000 0.577 112 Q N 0.340 120.085 119.800 -0.093 0.000 2.247 112 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 112 Q C 0.616 176.606 176.000 -0.017 0.000 0.872 112 Q CA -0.069 55.708 55.803 -0.044 0.000 0.951 112 Q CB 1.035 29.748 28.738 -0.041 0.000 1.099 112 Q HN 0.333 nan 8.270 nan 0.000 0.501 113 R N 0.356 120.853 120.500 -0.004 0.000 3.107 113 R HA 0.297 4.637 4.340 -0.000 0.000 0.220 113 R C -0.352 175.889 176.300 -0.099 0.000 1.602 113 R CA -0.893 55.162 56.100 -0.074 0.000 1.005 113 R CB 0.469 30.676 30.300 -0.156 0.000 2.057 113 R HN 0.009 nan 8.270 nan 0.000 0.531 114 E N 1.714 121.705 120.200 -0.348 0.000 2.442 114 E HA -0.038 4.312 4.350 -0.000 0.000 0.262 114 E C -1.880 174.201 176.600 -0.864 0.000 1.004 114 E CA -0.736 55.320 56.400 -0.573 0.000 0.928 114 E CB 0.172 29.343 29.700 -0.881 0.000 0.937 114 E HN 0.248 nan 8.360 nan 0.000 0.446 115 P HA -0.209 nan 4.420 nan 0.000 0.216 115 P C 0.750 177.621 177.300 -0.716 0.000 1.150 115 P CA 1.181 63.635 63.100 -1.076 0.000 0.843 115 P CB -0.042 31.386 31.700 -0.453 0.000 0.787 116 F N -0.980 118.756 119.950 -0.357 0.000 2.451 116 F HA 0.042 4.569 4.527 0.000 0.000 0.299 116 F C 1.691 177.259 175.800 -0.386 0.000 1.101 116 F CA 0.590 58.436 58.000 -0.257 0.000 1.436 116 F CB -1.250 37.652 39.000 -0.164 0.000 1.074 116 F HN -0.227 nan 8.300 nan 0.000 0.553 117 R N -0.200 119.794 120.500 -0.843 0.000 2.299 117 R HA 0.059 4.398 4.340 -0.000 0.000 0.197 117 R C 1.494 177.597 176.300 -0.329 0.000 0.971 117 R CA 0.608 56.178 56.100 -0.883 0.000 1.030 117 R CB -0.688 29.202 30.300 -0.684 0.000 0.932 117 R HN 0.552 nan 8.270 nan 0.000 0.477 118 H N -1.055 117.834 119.070 -0.302 0.000 2.457 118 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 118 H C 0.633 175.948 175.328 -0.023 0.000 1.064 118 H CA 0.362 56.315 56.048 -0.158 0.000 1.330 118 H CB 0.194 29.930 29.762 -0.044 0.000 1.395 118 H HN 0.133 nan 8.280 nan 0.000 0.541 119 H N 0.583 119.692 119.070 0.063 0.000 2.459 119 H HA 0.299 4.854 4.556 -0.000 0.000 0.332 119 H C -0.998 174.396 175.328 0.110 0.000 1.094 119 H CA -0.284 55.792 56.048 0.047 0.000 1.224 119 H CB 1.832 31.572 29.762 -0.037 0.000 1.449 119 H HN 0.031 nan 8.280 nan 0.000 0.484 120 S N 4.387 119.646 115.700 -0.735 0.000 2.561 120 S HA 0.197 4.667 4.470 -0.000 0.000 0.303 120 S C 0.160 174.380 174.600 -0.635 0.000 1.110 120 S CA -0.633 57.265 58.200 -0.503 0.000 1.034 120 S CB 0.611 63.718 63.200 -0.154 0.000 1.010 120 S HN 0.647 nan 8.310 nan 0.000 0.482 121 Y N 3.134 123.290 120.300 -0.241 0.000 2.293 121 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 121 Y C 2.287 178.168 175.900 -0.031 0.000 1.137 121 Y CA 1.144 59.217 58.100 -0.045 0.000 1.202 121 Y CB 0.047 38.550 38.460 0.073 0.000 0.990 121 Y HN 0.593 nan 8.280 nan 0.000 0.537 122 V N -1.310 118.669 119.914 0.108 0.000 2.515 122 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 122 V C 2.064 178.185 176.094 0.047 0.000 1.058 122 V CA 1.911 64.254 62.300 0.072 0.000 1.064 122 V CB -0.610 31.241 31.823 0.048 0.000 0.675 122 V HN 0.319 nan 8.190 nan 0.000 0.461 123 S N -0.448 115.265 115.700 0.022 0.000 2.442 123 S HA -0.247 4.223 4.470 -0.000 0.000 0.236 123 S C 1.930 176.550 174.600 0.034 0.000 1.007 123 S CA 1.216 59.431 58.200 0.024 0.000 0.965 123 S CB -0.266 62.937 63.200 0.006 0.000 0.773 123 S HN 0.687 nan 8.310 nan 0.000 0.504 124 Q N 0.140 119.970 119.800 0.049 0.000 2.224 124 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 124 Q C 2.269 178.303 176.000 0.057 0.000 0.970 124 Q CA 0.985 56.828 55.803 0.067 0.000 0.865 124 Q CB -0.018 28.785 28.738 0.107 0.000 0.922 124 Q HN 0.256 nan 8.270 nan 0.000 0.445 125 R N 0.588 121.120 120.500 0.053 0.000 2.195 125 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 125 R C -0.024 176.295 176.300 0.031 0.000 0.990 125 R CA 0.615 56.740 56.100 0.042 0.000 1.048 125 R CB -0.061 30.265 30.300 0.043 0.000 0.997 125 R HN 0.072 nan 8.270 nan 0.000 0.502 126 A N 1.366 124.203 122.820 0.028 0.000 2.540 126 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 126 A C 0.213 177.807 177.584 0.017 0.000 1.061 126 A CA 0.260 52.308 52.037 0.018 0.000 0.758 126 A CB 0.142 19.150 19.000 0.013 0.000 0.991 126 A HN 0.493 nan 8.150 nan 0.000 0.502 127 D N 1.774 122.181 120.400 0.012 0.000 2.117 127 D HA 0.006 4.646 4.640 -0.000 0.000 0.198 127 D C 0.979 177.284 176.300 0.009 0.000 0.982 127 D CA 1.915 55.922 54.000 0.010 0.000 0.828 127 D CB 0.102 40.907 40.800 0.008 0.000 0.967 127 D HN 0.672 nan 8.370 nan 0.000 0.464 128 G N -0.354 108.451 108.800 0.008 0.000 2.612 128 G HA2 0.509 4.469 3.960 -0.000 0.000 0.298 128 G HA3 0.509 4.469 3.960 -0.000 0.000 0.298 128 G C -1.377 173.532 174.900 0.015 0.000 1.336 128 G CA -0.384 44.722 45.100 0.010 0.000 0.953 128 G HN -0.038 nan 8.290 nan 0.000 0.482 129 V N 0.669 120.600 119.914 0.028 0.000 2.577 129 V HA 0.577 4.697 4.120 -0.000 0.000 0.303 129 V C -0.593 175.541 176.094 0.067 0.000 1.042 129 V CA -0.705 61.626 62.300 0.050 0.000 0.872 129 V CB 1.737 33.608 31.823 0.080 0.000 0.998 129 V HN 0.607 nan 8.190 nan 0.000 0.423 130 V N 3.644 123.599 119.914 0.068 0.000 2.444 130 V HA 0.904 5.024 4.120 -0.000 0.000 0.294 130 V C 0.086 176.252 176.094 0.120 0.000 1.022 130 V CA -0.332 62.027 62.300 0.098 0.000 0.850 130 V CB 1.738 33.627 31.823 0.111 0.000 0.992 130 V HN 1.048 nan 8.190 nan 0.000 0.426 131 A N 3.113 126.022 122.820 0.147 0.000 2.393 131 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 131 A C 0.780 178.435 177.584 0.119 0.000 1.050 131 A CA 0.004 52.137 52.037 0.161 0.000 0.724 131 A CB 1.578 20.686 19.000 0.181 0.000 1.248 131 A HN 2.050 nan 8.150 nan 0.000 0.424 132 G N -0.011 108.845 108.800 0.094 0.000 2.153 132 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 132 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 132 G C 0.635 175.577 174.900 0.070 0.000 0.994 132 G CA 0.508 45.644 45.100 0.061 0.000 0.698 132 G HN 1.252 nan 8.290 nan 0.000 0.521 133 C N 1.284 120.639 119.300 0.091 0.000 2.525 133 C HA 0.602 5.062 4.460 -0.000 0.000 0.313 133 C C 2.035 177.049 174.990 0.040 0.000 1.311 133 C CA 0.231 59.306 59.018 0.095 0.000 1.725 133 C CB -1.584 26.261 27.740 0.174 0.000 1.926 133 C HN 1.862 nan 8.230 nan 0.000 0.595 134 G N 1.361 110.192 108.800 0.051 0.000 2.601 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 134 G C 0.820 175.779 174.900 0.098 0.000 1.289 134 G CA 0.511 45.650 45.100 0.064 0.000 0.920 134 G HN 1.018 nan 8.290 nan 0.000 0.571 135 V N -1.972 118.013 119.914 0.118 0.000 2.759 135 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 135 V C 2.482 178.642 176.094 0.110 0.000 1.080 135 V CA 2.907 65.324 62.300 0.196 0.000 1.101 135 V CB -0.612 31.270 31.823 0.098 0.000 0.698 135 V HN 0.876 nan 8.190 nan 0.000 0.477 136 Q N 1.312 121.082 119.800 -0.050 0.000 2.234 136 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 136 Q C 2.151 177.855 176.000 -0.494 0.000 0.980 136 Q CA 1.891 57.531 55.803 -0.271 0.000 0.869 136 Q CB -0.614 27.935 28.738 -0.316 0.000 0.912 136 Q HN 0.742 nan 8.270 nan 0.000 0.436 137 G N -0.521 108.129 108.800 -0.250 0.000 2.432 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 137 G C 0.765 175.599 174.900 -0.110 0.000 1.135 137 G CA 0.755 45.745 45.100 -0.185 0.000 0.767 137 G HN 0.426 nan 8.290 nan 0.000 0.550 138 Y N 0.401 120.657 120.300 -0.073 0.000 2.207 138 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 138 Y C 2.982 178.877 175.900 -0.009 0.000 1.156 138 Y CA 0.986 59.082 58.100 -0.007 0.000 1.182 138 Y CB -0.305 38.177 38.460 0.036 0.000 0.979 138 Y HN 0.076 nan 8.280 nan 0.000 0.521 139 V N -0.667 119.281 119.914 0.057 0.000 2.307 139 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 139 V C 2.060 178.237 176.094 0.137 0.000 1.045 139 V CA 1.685 64.011 62.300 0.042 0.000 1.024 139 V CB -0.842 30.947 31.823 -0.057 0.000 0.651 139 V HN 0.391 nan 8.190 nan 0.000 0.449 140 F N 0.986 120.980 119.950 0.073 0.000 2.126 140 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 140 F C 2.494 178.307 175.800 0.023 0.000 1.096 140 F CA 0.971 58.995 58.000 0.040 0.000 1.255 140 F CB -0.773 38.242 39.000 0.025 0.000 0.997 140 F HN 0.312 nan 8.300 nan 0.000 0.479 141 G N 0.062 108.976 108.800 0.191 0.000 2.421 141 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 141 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 141 G C 1.669 176.622 174.900 0.088 0.000 1.171 141 G CA 1.030 46.188 45.100 0.096 0.000 0.775 141 G HN 0.212 nan 8.290 nan 0.000 0.543 142 V N 0.547 120.528 119.914 0.111 0.000 2.343 142 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 142 V C 2.688 178.803 176.094 0.035 0.000 1.051 142 V CA 2.314 64.667 62.300 0.088 0.000 1.036 142 V CB -0.346 31.549 31.823 0.120 0.000 0.654 142 V HN 0.400 nan 8.190 nan 0.000 0.451 143 E N -0.175 120.065 120.200 0.066 0.000 2.106 143 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 143 E C 2.291 178.862 176.600 -0.047 0.000 0.984 143 E CA 1.088 57.485 56.400 -0.006 0.000 0.806 143 E CB -0.156 29.617 29.700 0.123 0.000 0.750 143 E HN 0.432 nan 8.360 nan 0.000 0.458 144 R N 0.217 120.723 120.500 0.010 0.000 2.090 144 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 144 R C 1.870 178.154 176.300 -0.027 0.000 1.110 144 R CA 1.031 57.124 56.100 -0.010 0.000 0.973 144 R CB -0.298 30.008 30.300 0.009 0.000 0.869 144 R HN 0.154 nan 8.270 nan 0.000 0.440 145 I N 0.898 121.457 120.570 -0.018 0.000 2.226 145 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 145 I C 2.208 178.297 176.117 -0.047 0.000 1.100 145 I CA 1.565 62.855 61.300 -0.016 0.000 1.374 145 I CB -1.405 36.599 38.000 0.006 0.000 1.057 145 I HN 0.324 nan 8.210 nan 0.000 0.413 146 A N 0.812 123.568 122.820 -0.107 0.000 1.933 146 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 146 A C 2.507 180.013 177.584 -0.130 0.000 1.175 146 A CA 1.933 53.867 52.037 -0.171 0.000 0.628 146 A CB -0.612 18.111 19.000 -0.462 0.000 0.814 146 A HN 0.427 nan 8.150 nan 0.000 0.444 147 A N -0.894 121.857 122.820 -0.115 0.000 2.016 147 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 147 A C 2.077 179.640 177.584 -0.034 0.000 1.162 147 A CA 1.056 53.053 52.037 -0.066 0.000 0.662 147 A CB -0.337 18.632 19.000 -0.052 0.000 0.812 147 A HN 0.449 nan 8.150 nan 0.000 0.450 148 L N -1.245 119.960 121.223 -0.030 0.000 2.162 148 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 148 L C 2.977 179.843 176.870 -0.007 0.000 1.086 148 L CA 0.850 55.682 54.840 -0.013 0.000 0.778 148 L CB -0.374 41.680 42.059 -0.007 0.000 0.928 148 L HN 0.393 nan 8.230 nan 0.000 0.446 149 A N 0.364 123.178 122.820 -0.009 0.000 1.929 149 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 149 A C 1.631 179.215 177.584 0.001 0.000 1.176 149 A CA 0.918 52.955 52.037 0.000 0.000 0.628 149 A CB -1.090 17.912 19.000 0.004 0.000 0.816 149 A HN 0.356 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.797 108.800 -0.005 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.101 45.100 0.002 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925