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 2o5w_1_C DATA FIRST_RESID 6 DATA SEQUENCE YKRPVSILVV IYAQDTKRVL MLQRRDDPDF WQSVTGSVEE GETAPQAAMR DATA SEQUENCE EVKEEVTIDV VAEQLTLIDc QRTVEFEIFS HLRHRYAPGV TRNTESWFcL DATA SEQUENCE ALPHERQIVF TEHLAYKWLD APAAAALTKS WSNRQAIEQF VI 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.839 175.900 -0.102 0.000 1.272 6 Y CA 0.000 58.060 58.100 -0.066 0.000 1.940 6 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 7 K N 3.136 123.501 120.400 -0.057 0.000 2.382 7 K HA 0.371 4.691 4.320 -0.000 0.000 0.275 7 K C -0.273 176.325 176.600 -0.003 0.000 1.009 7 K CA -0.575 55.596 56.287 -0.194 0.000 0.970 7 K CB 0.614 32.753 32.500 -0.601 0.000 0.934 7 K HN 0.782 nan 8.250 nan 0.000 0.479 8 R N 3.418 123.973 120.500 0.091 0.000 2.407 8 R HA 0.307 4.646 4.340 -0.000 0.000 0.303 8 R C -2.436 174.018 176.300 0.257 0.000 0.981 8 R CA -2.156 54.048 56.100 0.173 0.000 0.905 8 R CB 1.003 31.355 30.300 0.087 0.000 1.099 8 R HN 0.309 nan 8.270 nan 0.000 0.459 9 P HA 0.078 nan 4.420 nan 0.000 0.258 9 P C -0.816 176.458 177.300 -0.044 0.000 1.559 9 P CA 0.001 63.108 63.100 0.011 0.000 0.855 9 P CB 0.269 31.873 31.700 -0.160 0.000 1.594 10 V N -0.136 119.789 119.914 0.017 0.000 2.409 10 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 10 V C 0.203 176.314 176.094 0.029 0.000 1.017 10 V CA -0.428 61.869 62.300 -0.005 0.000 0.841 10 V CB 1.702 33.525 31.823 -0.001 0.000 1.003 10 V HN 0.206 nan 8.190 nan 0.000 0.426 11 S N 5.298 121.016 115.700 0.031 0.000 2.697 11 S HA 0.887 5.357 4.470 -0.000 0.000 0.289 11 S C -1.169 173.493 174.600 0.104 0.000 1.149 11 S CA -0.703 57.539 58.200 0.070 0.000 0.850 11 S CB 2.368 65.627 63.200 0.098 0.000 1.151 11 S HN 0.390 nan 8.310 nan 0.000 0.491 12 I N 0.609 121.246 120.570 0.112 0.000 2.693 12 I HA 0.752 4.922 4.170 -0.000 0.000 0.303 12 I C -1.440 174.789 176.117 0.187 0.000 1.025 12 I CA -1.065 60.327 61.300 0.154 0.000 1.086 12 I CB 1.922 39.944 38.000 0.037 0.000 1.268 12 I HN 0.795 nan 8.210 nan 0.000 0.440 13 L N 6.509 127.897 121.223 0.274 0.000 2.409 13 L HA 0.696 5.036 4.340 -0.000 0.000 0.272 13 L C -1.588 175.401 176.870 0.198 0.000 0.980 13 L CA -0.373 54.586 54.840 0.198 0.000 0.826 13 L CB 1.864 44.035 42.059 0.187 0.000 1.268 13 L HN 0.286 nan 8.230 nan 0.000 0.407 14 V N 5.797 125.775 119.914 0.107 0.000 2.325 14 V HA 0.323 4.443 4.120 -0.000 0.000 0.280 14 V C -0.276 175.859 176.094 0.069 0.000 1.016 14 V CA -0.760 61.609 62.300 0.115 0.000 0.818 14 V CB 1.508 33.373 31.823 0.070 0.000 1.019 14 V HN 0.495 nan 8.190 nan 0.000 0.434 15 V N 6.769 126.727 119.914 0.073 0.000 2.397 15 V HA 0.263 4.383 4.120 -0.000 0.000 0.262 15 V C 0.244 176.460 176.094 0.204 0.000 1.047 15 V CA 0.204 62.558 62.300 0.090 0.000 1.003 15 V CB 0.004 31.863 31.823 0.060 0.000 1.037 15 V HN 0.635 nan 8.190 nan 0.000 0.480 16 I N 6.997 127.661 120.570 0.156 0.000 2.353 16 I HA 0.544 4.714 4.170 -0.000 0.000 0.293 16 I C -0.275 176.033 176.117 0.319 0.000 0.992 16 I CA -0.456 60.947 61.300 0.170 0.000 1.268 16 I CB 0.976 39.017 38.000 0.068 0.000 1.387 16 I HN 0.713 nan 8.210 nan 0.000 0.478 17 Y N 4.104 124.535 120.300 0.219 0.000 2.571 17 Y HA 0.829 5.379 4.550 -0.000 0.000 0.341 17 Y C -0.762 175.309 175.900 0.284 0.000 1.076 17 Y CA -1.777 56.505 58.100 0.304 0.000 1.029 17 Y CB 0.937 39.504 38.460 0.179 0.000 1.308 17 Y HN 0.550 nan 8.280 nan 0.000 0.461 18 A N 3.024 126.026 122.820 0.304 0.000 2.354 18 A HA 0.295 4.614 4.320 -0.000 0.000 0.281 18 A C 0.807 178.422 177.584 0.052 0.000 1.174 18 A CA -0.328 51.694 52.037 -0.025 0.000 0.828 18 A CB 0.398 19.236 19.000 -0.271 0.000 1.099 18 A HN 0.938 nan 8.150 nan 0.000 0.516 19 Q N 2.062 121.825 119.800 -0.061 0.000 2.378 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 19 Q C 0.414 176.415 176.000 0.002 0.000 0.954 19 Q CA 1.475 57.299 55.803 0.035 0.000 0.901 19 Q CB -0.197 28.532 28.738 -0.015 0.000 0.981 19 Q HN 0.820 nan 8.270 nan 0.000 0.483 20 D N 1.855 122.210 120.400 -0.076 0.000 2.120 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 20 D C 1.885 178.179 176.300 -0.010 0.000 0.972 20 D CA 2.005 55.973 54.000 -0.052 0.000 0.837 20 D CB -0.759 39.998 40.800 -0.071 0.000 0.989 20 D HN 0.337 nan 8.370 nan 0.000 0.469 21 T N -3.628 110.917 114.554 -0.015 0.000 3.081 21 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 21 T C 0.729 175.461 174.700 0.053 0.000 1.100 21 T CA -0.338 61.765 62.100 0.005 0.000 1.038 21 T CB -0.146 68.705 68.868 -0.028 0.000 0.962 21 T HN -0.071 nan 8.240 nan 0.000 0.516 22 K N 0.866 121.326 120.400 0.099 0.000 3.020 22 K HA -0.151 4.168 4.320 -0.000 0.000 0.266 22 K C -0.066 176.644 176.600 0.182 0.000 1.067 22 K CA 0.526 56.911 56.287 0.164 0.000 0.780 22 K CB -1.595 30.958 32.500 0.089 0.000 1.220 22 K HN 0.611 nan 8.250 nan 0.000 0.483 23 R N 0.053 120.683 120.500 0.217 0.000 2.459 23 R HA 0.397 4.737 4.340 -0.000 0.000 0.281 23 R C 0.240 176.827 176.300 0.478 0.000 1.050 23 R CA -0.610 55.664 56.100 0.290 0.000 1.055 23 R CB 1.117 31.595 30.300 0.295 0.000 1.045 23 R HN -0.145 nan 8.270 nan 0.000 0.495 24 V N 4.015 124.141 119.914 0.353 0.000 2.427 24 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 24 V C -0.158 175.985 176.094 0.083 0.000 1.034 24 V CA -0.843 61.613 62.300 0.260 0.000 0.893 24 V CB 1.447 33.339 31.823 0.115 0.000 0.982 24 V HN 0.480 nan 8.190 nan 0.000 0.452 25 L N 6.815 127.945 121.223 -0.156 0.000 2.385 25 L HA 0.389 4.729 4.340 -0.000 0.000 0.281 25 L C -0.167 176.563 176.870 -0.234 0.000 1.106 25 L CA 0.645 55.153 54.840 -0.555 0.000 0.856 25 L CB 0.190 41.802 42.059 -0.744 0.000 1.186 25 L HN 0.514 nan 8.230 nan 0.000 0.453 26 M N 6.844 126.347 119.600 -0.163 0.000 2.294 26 M HA 0.443 4.923 4.480 -0.000 0.000 0.335 26 M C -0.805 175.564 176.300 0.115 0.000 1.079 26 M CA -0.390 54.924 55.300 0.023 0.000 0.982 26 M CB 1.547 34.204 32.600 0.095 0.000 1.651 26 M HN 0.452 nan 8.290 nan 0.000 0.437 27 L N 1.825 123.025 121.223 -0.038 0.000 2.334 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 27 L C 0.072 176.650 176.870 -0.486 0.000 1.014 27 L CA -0.619 53.997 54.840 -0.373 0.000 0.815 27 L CB 1.958 43.484 42.059 -0.888 0.000 1.268 27 L HN 0.630 nan 8.230 nan 0.000 0.428 28 Q N 2.857 122.160 119.800 -0.829 0.000 2.278 28 Q HA 0.353 4.693 4.340 -0.000 0.000 0.257 28 Q C -0.696 175.098 176.000 -0.344 0.000 0.928 28 Q CA -0.688 54.442 55.803 -1.121 0.000 0.932 28 Q CB 1.190 28.919 28.738 -1.682 0.000 1.221 28 Q HN 0.496 nan 8.270 nan 0.000 0.434 29 R N 2.387 122.749 120.500 -0.229 0.000 2.641 29 R HA 0.135 4.475 4.340 -0.000 0.000 0.269 29 R C 0.968 177.178 176.300 -0.150 0.000 1.074 29 R CA 0.024 56.052 56.100 -0.121 0.000 1.133 29 R CB 0.784 31.003 30.300 -0.135 0.000 1.029 29 R HN 0.654 nan 8.270 nan 0.000 0.488 30 R N 0.913 121.324 120.500 -0.148 0.000 2.090 30 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 30 R C 1.415 177.680 176.300 -0.058 0.000 1.100 30 R CA 1.443 57.485 56.100 -0.096 0.000 0.991 30 R CB -0.023 30.221 30.300 -0.093 0.000 0.893 30 R HN 0.720 nan 8.270 nan 0.000 0.443 31 D N 0.126 120.495 120.400 -0.051 0.000 2.144 31 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 31 D C 0.296 176.611 176.300 0.025 0.000 0.984 31 D CA 1.132 55.132 54.000 0.001 0.000 0.834 31 D CB -0.152 40.667 40.800 0.032 0.000 0.955 31 D HN -0.015 nan 8.370 nan 0.000 0.465 32 D N -0.801 119.616 120.400 0.028 0.000 2.346 32 D HA 0.234 4.874 4.640 -0.000 0.000 0.255 32 D C -2.252 174.069 176.300 0.036 0.000 1.276 32 D CA -2.322 51.717 54.000 0.065 0.000 0.941 32 D CB 1.780 42.694 40.800 0.189 0.000 1.199 32 D HN -0.218 nan 8.370 nan 0.000 0.537 33 P HA -0.008 nan 4.420 nan 0.000 0.225 33 P C 0.613 177.904 177.300 -0.014 0.000 1.148 33 P CA 0.586 63.650 63.100 -0.060 0.000 0.779 33 P CB 0.442 32.125 31.700 -0.028 0.000 0.780 34 D N -1.701 118.732 120.400 0.056 0.000 2.317 34 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 34 D C 0.135 176.552 176.300 0.195 0.000 0.966 34 D CA 0.558 54.633 54.000 0.123 0.000 0.876 34 D CB -0.171 40.651 40.800 0.038 0.000 0.927 34 D HN 0.148 nan 8.370 nan 0.000 0.519 35 F N 1.387 121.325 119.950 -0.019 0.000 2.368 35 F HA 0.211 4.738 4.527 -0.000 0.000 0.362 35 F C -0.619 175.145 175.800 -0.060 0.000 1.137 35 F CA -1.249 56.754 58.000 0.005 0.000 1.161 35 F CB -0.107 38.882 39.000 -0.019 0.000 1.265 35 F HN -0.225 nan 8.300 nan 0.000 0.530 36 W N 5.675 127.162 121.300 0.311 0.000 2.496 36 W HA 0.591 5.251 4.660 -0.000 0.000 0.327 36 W C -0.532 176.112 176.519 0.207 0.000 1.086 36 W CA -0.326 57.118 57.345 0.165 0.000 1.222 36 W CB 1.156 30.638 29.460 0.036 0.000 1.304 36 W HN 0.492 nan 8.180 nan 0.000 0.547 37 Q N 0.370 120.331 119.800 0.268 0.000 2.685 37 Q HA 0.701 5.040 4.340 -0.000 0.000 0.301 37 Q C -0.829 175.177 176.000 0.010 0.000 0.924 37 Q CA -1.096 54.798 55.803 0.153 0.000 0.755 37 Q CB 1.571 30.368 28.738 0.098 0.000 1.470 37 Q HN 0.261 nan 8.270 nan 0.000 0.434 38 S N -0.119 115.576 115.700 -0.009 0.000 2.646 38 S HA 0.415 4.885 4.470 -0.000 0.000 0.273 38 S C -0.038 174.525 174.600 -0.060 0.000 1.168 38 S CA -0.721 57.450 58.200 -0.048 0.000 1.013 38 S CB 0.847 64.030 63.200 -0.028 0.000 1.098 38 S HN 0.415 nan 8.310 nan 0.000 0.544 39 V N 2.580 122.467 119.914 -0.045 0.000 2.450 39 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 39 V C 0.678 176.784 176.094 0.020 0.000 1.019 39 V CA 0.149 62.439 62.300 -0.017 0.000 1.062 39 V CB -0.404 31.411 31.823 -0.013 0.000 0.979 39 V HN 1.024 nan 8.190 nan 0.000 0.477 40 T N 1.909 116.485 114.554 0.037 0.000 2.916 40 T HA 0.944 5.293 4.350 -0.000 0.000 0.292 40 T C -0.179 174.545 174.700 0.041 0.000 1.064 40 T CA -0.314 61.817 62.100 0.051 0.000 1.011 40 T CB 2.333 71.233 68.868 0.053 0.000 1.152 40 T HN 1.216 nan 8.240 nan 0.000 0.510 41 G N 0.083 108.910 108.800 0.046 0.000 2.377 41 G HA2 0.474 4.434 3.960 -0.000 0.000 0.297 41 G HA3 0.474 4.434 3.960 -0.000 0.000 0.297 41 G C -1.074 173.847 174.900 0.035 0.000 1.547 41 G CA -0.935 44.181 45.100 0.026 0.000 0.833 41 G HN 0.801 nan 8.290 nan 0.000 0.583 42 S N -0.795 114.921 115.700 0.026 0.000 2.580 42 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 42 S C 0.650 175.257 174.600 0.012 0.000 1.329 42 S CA -0.480 57.740 58.200 0.033 0.000 1.036 42 S CB 1.472 64.689 63.200 0.029 0.000 0.919 42 S HN 0.764 nan 8.310 nan 0.000 0.515 43 V N 3.272 123.196 119.914 0.016 0.000 2.455 43 V HA 0.196 4.316 4.120 -0.000 0.000 0.273 43 V C 0.553 176.650 176.094 0.005 0.000 1.045 43 V CA -0.429 61.872 62.300 0.003 0.000 0.976 43 V CB 0.629 32.458 31.823 0.010 0.000 0.993 43 V HN 0.849 nan 8.190 nan 0.000 0.475 44 E N 4.447 124.645 120.200 -0.004 0.000 2.369 44 E HA 0.127 4.477 4.350 -0.000 0.000 0.255 44 E C 0.131 176.731 176.600 -0.000 0.000 1.172 44 E CA -0.366 56.032 56.400 -0.003 0.000 0.932 44 E CB 0.575 30.268 29.700 -0.011 0.000 1.040 44 E HN 0.631 nan 8.360 nan 0.000 0.454 45 E N 1.258 121.459 120.200 0.002 0.000 2.417 45 E HA 0.192 4.542 4.350 -0.000 0.000 0.261 45 E C 0.400 176.999 176.600 -0.000 0.000 1.000 45 E CA 1.039 57.441 56.400 0.003 0.000 0.919 45 E CB 0.450 30.153 29.700 0.005 0.000 0.955 45 E HN 0.838 nan 8.360 nan 0.000 0.455 46 G N 3.212 112.012 108.800 0.001 0.000 2.149 46 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 46 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 46 G C 0.117 175.015 174.900 -0.003 0.000 1.018 46 G CA 0.605 45.705 45.100 -0.001 0.000 0.728 46 G HN 0.523 nan 8.290 nan 0.000 0.508 47 E N -0.538 119.660 120.200 -0.003 0.000 2.343 47 E HA 0.666 5.016 4.350 -0.000 0.000 0.270 47 E C -0.375 176.222 176.600 -0.004 0.000 0.895 47 E CA -0.375 56.020 56.400 -0.008 0.000 0.767 47 E CB 1.787 31.478 29.700 -0.014 0.000 1.248 47 E HN 0.095 nan 8.360 nan 0.000 0.440 48 T N 1.024 115.574 114.554 -0.007 0.000 2.944 48 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 48 T C 1.003 175.697 174.700 -0.010 0.000 1.010 48 T CA 0.317 62.420 62.100 0.004 0.000 1.025 48 T CB 1.289 70.166 68.868 0.014 0.000 1.079 48 T HN 0.574 nan 8.240 nan 0.000 0.516 49 A N 3.501 126.336 122.820 0.025 0.000 1.883 49 A HA 0.062 4.381 4.320 -0.000 0.000 0.217 49 A C -0.564 176.908 177.584 -0.188 0.000 1.186 49 A CA 1.484 53.530 52.037 0.015 0.000 0.624 49 A CB -1.758 17.362 19.000 0.200 0.000 0.822 49 A HN 0.705 nan 8.150 nan 0.000 0.444 50 P HA -0.147 nan 4.420 nan 0.000 0.217 50 P C 1.509 178.695 177.300 -0.190 0.000 1.150 50 P CA 1.379 64.348 63.100 -0.218 0.000 0.832 50 P CB -0.104 31.614 31.700 0.030 0.000 0.787 51 Q N -0.593 119.146 119.800 -0.101 0.000 2.050 51 Q HA -0.147 4.192 4.340 -0.000 0.000 0.202 51 Q C 2.275 178.212 176.000 -0.105 0.000 0.980 51 Q CA 1.808 57.563 55.803 -0.080 0.000 0.840 51 Q CB -0.782 27.930 28.738 -0.043 0.000 0.898 51 Q HN 0.152 nan 8.270 nan 0.000 0.424 52 A N 0.951 123.702 122.820 -0.115 0.000 1.902 52 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 52 A C 2.270 179.758 177.584 -0.159 0.000 1.181 52 A CA 1.704 53.676 52.037 -0.109 0.000 0.623 52 A CB -0.838 18.113 19.000 -0.081 0.000 0.818 52 A HN 0.422 nan 8.150 nan 0.000 0.443 53 A N -0.892 121.751 122.820 -0.295 0.000 1.930 53 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 53 A C 2.255 179.701 177.584 -0.230 0.000 1.175 53 A CA 1.763 53.575 52.037 -0.375 0.000 0.627 53 A CB -0.488 17.973 19.000 -0.899 0.000 0.815 53 A HN 0.527 nan 8.150 nan 0.000 0.443 54 M N -1.412 118.074 119.600 -0.191 0.000 2.132 54 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 54 M C 2.405 178.661 176.300 -0.074 0.000 1.065 54 M CA 1.789 57.026 55.300 -0.105 0.000 1.122 54 M CB -0.228 32.325 32.600 -0.079 0.000 1.365 54 M HN 0.493 nan 8.290 nan 0.000 0.411 55 R N 0.296 120.751 120.500 -0.075 0.000 2.096 55 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 55 R C 1.772 178.046 176.300 -0.043 0.000 1.127 55 R CA 1.357 57.426 56.100 -0.052 0.000 0.968 55 R CB -0.024 30.247 30.300 -0.049 0.000 0.861 55 R HN 0.283 nan 8.270 nan 0.000 0.440 56 E N 0.055 120.223 120.200 -0.053 0.000 2.208 56 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 56 E C 1.988 178.576 176.600 -0.020 0.000 0.988 56 E CA 0.906 57.287 56.400 -0.032 0.000 0.828 56 E CB 0.081 29.761 29.700 -0.034 0.000 0.763 56 E HN 0.230 nan 8.360 nan 0.000 0.478 57 V N 0.948 120.843 119.914 -0.032 0.000 2.591 57 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 57 V C 2.239 178.326 176.094 -0.010 0.000 1.053 57 V CA 1.270 63.559 62.300 -0.019 0.000 1.068 57 V CB -0.280 31.530 31.823 -0.022 0.000 0.689 57 V HN 0.122 nan 8.190 nan 0.000 0.462 58 K N 0.147 120.538 120.400 -0.016 0.000 2.025 58 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 58 K C 2.218 178.813 176.600 -0.007 0.000 1.049 58 K CA 1.634 57.913 56.287 -0.012 0.000 0.933 58 K CB -0.115 32.375 32.500 -0.017 0.000 0.714 58 K HN 0.528 nan 8.250 nan 0.000 0.438 59 E N 0.346 120.541 120.200 -0.008 0.000 2.017 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 59 E C 1.999 178.611 176.600 0.019 0.000 0.997 59 E CA 1.292 57.691 56.400 -0.002 0.000 0.804 59 E CB 0.069 29.764 29.700 -0.008 0.000 0.757 59 E HN 0.304 nan 8.360 nan 0.000 0.448 60 E N -0.021 120.199 120.200 0.035 0.000 2.112 60 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 60 E C 1.716 178.370 176.600 0.091 0.000 0.979 60 E CA 1.434 57.886 56.400 0.086 0.000 0.814 60 E CB 0.489 30.250 29.700 0.102 0.000 0.762 60 E HN 0.227 nan 8.360 nan 0.000 0.460 61 V N -3.294 116.644 119.914 0.040 0.000 3.276 61 V HA 0.191 4.311 4.120 -0.000 0.000 0.319 61 V C 0.196 176.295 176.094 0.008 0.000 1.476 61 V CA -0.158 62.157 62.300 0.026 0.000 1.097 61 V CB 0.155 31.969 31.823 -0.015 0.000 0.988 61 V HN 0.049 nan 8.190 nan 0.000 0.473 62 T N 1.371 115.928 114.554 0.004 0.000 3.852 62 T HA -0.222 4.128 4.350 -0.000 0.000 0.361 62 T C 0.044 174.744 174.700 0.000 0.000 0.759 62 T CA 1.560 63.656 62.100 -0.005 0.000 1.899 62 T CB -2.024 66.833 68.868 -0.018 0.000 1.822 62 T HN 0.686 nan 8.240 nan 0.000 0.778 63 I N 1.256 121.829 120.570 0.006 0.000 2.355 63 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 63 I C 0.155 176.275 176.117 0.006 0.000 0.999 63 I CA -0.605 60.703 61.300 0.013 0.000 1.163 63 I CB 1.333 39.349 38.000 0.027 0.000 1.316 63 I HN 0.066 nan 8.210 nan 0.000 0.454 64 D N 6.623 127.026 120.400 0.005 0.000 2.428 64 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 64 D C 1.077 177.377 176.300 0.001 0.000 1.123 64 D CA -0.181 53.819 54.000 -0.000 0.000 0.869 64 D CB 1.567 42.366 40.800 -0.002 0.000 1.032 64 D HN 0.250 nan 8.370 nan 0.000 0.506 65 V N 3.918 123.831 119.914 -0.002 0.000 2.231 65 V HA -0.302 3.817 4.120 -0.000 0.000 0.250 65 V C 2.575 178.670 176.094 0.002 0.000 1.058 65 V CA 2.258 64.558 62.300 0.000 0.000 1.022 65 V CB -0.901 30.919 31.823 -0.005 0.000 0.640 65 V HN 0.669 nan 8.190 nan 0.000 0.445 66 V N -0.428 119.485 119.914 -0.001 0.000 2.358 66 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 66 V C 2.449 178.544 176.094 0.002 0.000 1.047 66 V CA 2.013 64.314 62.300 0.001 0.000 1.035 66 V CB -1.141 30.681 31.823 -0.002 0.000 0.658 66 V HN 0.412 nan 8.190 nan 0.000 0.452 67 A N 0.417 123.238 122.820 0.001 0.000 1.873 67 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 67 A C 2.126 179.713 177.584 0.005 0.000 1.186 67 A CA 1.832 53.870 52.037 0.002 0.000 0.616 67 A CB -0.614 18.387 19.000 0.001 0.000 0.823 67 A HN 0.704 nan 8.150 nan 0.000 0.442 68 E N -0.911 119.293 120.200 0.007 0.000 2.502 68 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 68 E C -0.286 176.320 176.600 0.010 0.000 1.062 68 E CA 0.283 56.689 56.400 0.010 0.000 0.867 68 E CB 0.023 29.731 29.700 0.014 0.000 0.888 68 E HN 0.653 nan 8.360 nan 0.000 0.510 69 Q N -0.169 119.636 119.800 0.008 0.000 2.502 69 Q HA -0.187 4.153 4.340 -0.000 0.000 0.273 69 Q C -0.511 175.493 176.000 0.007 0.000 1.127 69 Q CA 0.199 56.007 55.803 0.008 0.000 0.952 69 Q CB -1.788 26.955 28.738 0.008 0.000 1.333 69 Q HN 0.308 nan 8.270 nan 0.000 0.494 70 L N -0.044 121.183 121.223 0.006 0.000 2.466 70 L HA 0.304 4.644 4.340 -0.000 0.000 0.257 70 L C 0.697 177.572 176.870 0.009 0.000 1.189 70 L CA 0.098 54.939 54.840 0.002 0.000 0.813 70 L CB 0.815 42.874 42.059 0.000 0.000 1.118 70 L HN -0.042 nan 8.230 nan 0.000 0.471 71 T N 2.782 117.342 114.554 0.009 0.000 2.874 71 T HA 0.343 4.693 4.350 -0.000 0.000 0.321 71 T C -0.375 174.350 174.700 0.041 0.000 1.075 71 T CA -0.377 61.738 62.100 0.025 0.000 0.966 71 T CB 0.678 69.561 68.868 0.025 0.000 1.001 71 T HN 0.222 nan 8.240 nan 0.000 0.476 72 L N 5.724 126.983 121.223 0.059 0.000 2.325 72 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 72 L C -0.898 176.063 176.870 0.153 0.000 1.089 72 L CA -0.200 54.704 54.840 0.106 0.000 0.836 72 L CB -0.138 41.975 42.059 0.091 0.000 1.184 72 L HN 0.476 nan 8.230 nan 0.000 0.444 73 I N 4.223 124.884 120.570 0.151 0.000 2.359 73 I HA 0.259 4.429 4.170 -0.000 0.000 0.294 73 I C 0.170 176.305 176.117 0.030 0.000 0.987 73 I CA -0.458 60.899 61.300 0.096 0.000 1.225 73 I CB 0.976 39.006 38.000 0.050 0.000 1.366 73 I HN 0.466 nan 8.210 nan 0.000 0.466 74 D N 4.925 125.268 120.400 -0.095 0.000 2.368 74 D HA -0.025 4.615 4.640 -0.000 0.000 0.268 74 D C 0.648 176.688 176.300 -0.433 0.000 1.298 74 D CA 0.227 53.913 54.000 -0.523 0.000 0.938 74 D CB 0.794 41.409 40.800 -0.308 0.000 1.101 74 D HN 0.669 nan 8.370 nan 0.000 0.509 75 c N 3.361 121.614 118.600 -0.579 0.000 2.511 75 c HA -0.007 4.562 4.570 -0.000 0.000 0.277 75 c C 1.435 175.317 174.090 -0.346 0.000 1.451 75 c CA 0.092 56.077 56.329 -0.575 0.000 1.735 75 c CB -1.387 40.586 42.510 -0.894 0.000 1.704 75 c HN 0.762 nan 8.230 nan 0.000 0.571 76 Q N -0.627 118.982 119.800 -0.318 0.000 2.494 76 Q HA -0.178 4.162 4.340 -0.000 0.000 0.266 76 Q C -0.276 175.654 176.000 -0.117 0.000 1.053 76 Q CA 0.799 56.500 55.803 -0.171 0.000 1.029 76 Q CB -0.687 28.011 28.738 -0.067 0.000 1.423 76 Q HN 0.630 nan 8.270 nan 0.000 0.516 77 R N 0.221 120.605 120.500 -0.194 0.000 2.534 77 R HA 0.515 4.855 4.340 -0.000 0.000 0.301 77 R C -0.473 175.485 176.300 -0.570 0.000 0.961 77 R CA -0.357 55.520 56.100 -0.371 0.000 0.871 77 R CB 2.002 31.996 30.300 -0.510 0.000 1.170 77 R HN -0.089 nan 8.270 nan 0.000 0.446 78 T N 2.193 116.480 114.554 -0.445 0.000 2.812 78 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 78 T C -0.048 174.454 174.700 -0.330 0.000 0.990 78 T CA -0.666 61.218 62.100 -0.360 0.000 0.960 78 T CB 1.591 70.348 68.868 -0.185 0.000 0.948 78 T HN 0.430 nan 8.240 nan 0.000 0.438 79 V N 0.631 120.374 119.914 -0.284 0.000 3.074 79 V HA 0.836 4.956 4.120 -0.000 0.000 0.314 79 V C -0.793 175.269 176.094 -0.052 0.000 1.117 79 V CA -1.060 61.190 62.300 -0.084 0.000 1.014 79 V CB 2.218 34.064 31.823 0.038 0.000 1.057 79 V HN 0.901 nan 8.190 nan 0.000 0.438 80 E N 1.790 122.017 120.200 0.045 0.000 2.246 80 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 80 E C -1.811 174.869 176.600 0.134 0.000 0.880 80 E CA -0.648 55.699 56.400 -0.087 0.000 0.762 80 E CB 2.032 31.684 29.700 -0.080 0.000 1.180 80 E HN 0.767 nan 8.360 nan 0.000 0.416 81 F N 0.950 120.948 119.950 0.080 0.000 2.620 81 F HA 0.570 5.097 4.527 -0.000 0.000 0.320 81 F C -0.438 175.368 175.800 0.010 0.000 1.069 81 F CA -1.500 56.608 58.000 0.181 0.000 0.953 81 F CB 0.724 39.797 39.000 0.121 0.000 1.322 81 F HN 0.243 nan 8.300 nan 0.000 0.479 82 E N 1.828 122.219 120.200 0.318 0.000 2.257 82 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 82 E C -0.533 176.131 176.600 0.107 0.000 1.049 82 E CA -0.142 56.329 56.400 0.119 0.000 0.876 82 E CB 0.289 30.044 29.700 0.091 0.000 1.035 82 E HN 0.582 nan 8.360 nan 0.000 0.419 83 I N 4.445 125.010 120.570 -0.008 0.000 2.692 83 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 83 I C 0.250 176.345 176.117 -0.037 0.000 1.159 83 I CA -0.254 61.026 61.300 -0.032 0.000 1.423 83 I CB 0.174 38.075 38.000 -0.165 0.000 1.380 83 I HN 0.467 nan 8.210 nan 0.000 0.580 84 F N 4.539 124.515 119.950 0.044 0.000 2.578 84 F HA -0.026 4.501 4.527 -0.000 0.000 0.381 84 F C 1.863 177.538 175.800 -0.209 0.000 1.069 84 F CA 0.397 58.321 58.000 -0.127 0.000 1.231 84 F CB 0.032 38.850 39.000 -0.303 0.000 1.086 84 F HN 0.546 nan 8.300 nan 0.000 0.564 85 S N 1.857 117.619 115.700 0.105 0.000 2.390 85 S HA -0.354 4.116 4.470 -0.000 0.000 0.234 85 S C 1.806 176.490 174.600 0.139 0.000 1.063 85 S CA 2.345 60.620 58.200 0.125 0.000 1.108 85 S CB -0.886 62.433 63.200 0.197 0.000 0.975 85 S HN 0.860 nan 8.310 nan 0.000 0.442 86 H N 0.211 119.434 119.070 0.254 0.000 2.521 86 H HA 0.233 4.789 4.556 -0.000 0.000 0.286 86 H C 1.422 176.978 175.328 0.381 0.000 1.034 86 H CA 0.747 56.950 56.048 0.259 0.000 1.278 86 H CB -0.300 29.570 29.762 0.179 0.000 1.386 86 H HN 0.324 nan 8.280 nan 0.000 0.567 87 L N -0.286 121.020 121.223 0.139 0.000 2.640 87 L HA 0.258 4.598 4.340 -0.000 0.000 0.230 87 L C 2.336 179.169 176.870 -0.061 0.000 1.123 87 L CA -0.094 54.775 54.840 0.048 0.000 0.900 87 L CB -0.003 42.137 42.059 0.135 0.000 1.146 87 L HN 0.124 nan 8.230 nan 0.000 0.484 88 R N 0.674 121.235 120.500 0.102 0.000 2.103 88 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 88 R C 2.569 178.946 176.300 0.128 0.000 1.142 88 R CA 2.009 58.198 56.100 0.148 0.000 0.960 88 R CB -0.355 30.018 30.300 0.123 0.000 0.858 88 R HN 0.542 nan 8.270 nan 0.000 0.439 89 H N -0.496 118.673 119.070 0.165 0.000 2.437 89 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 89 H C 1.547 176.950 175.328 0.124 0.000 1.121 89 H CA 1.647 57.774 56.048 0.131 0.000 1.255 89 H CB -0.395 29.432 29.762 0.108 0.000 1.366 89 H HN 0.252 nan 8.280 nan 0.000 0.512 90 R N 0.030 120.276 120.500 -0.425 0.000 2.189 90 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 90 R C 0.103 176.246 176.300 -0.262 0.000 1.092 90 R CA 0.625 56.527 56.100 -0.330 0.000 0.989 90 R CB 0.028 29.994 30.300 -0.557 0.000 0.876 90 R HN 0.315 nan 8.270 nan 0.000 0.457 91 Y N -0.374 119.922 120.300 -0.007 0.000 2.432 91 Y HA 0.379 4.928 4.550 -0.000 0.000 0.322 91 Y C 0.567 176.382 175.900 -0.143 0.000 1.246 91 Y CA -1.099 56.991 58.100 -0.017 0.000 1.268 91 Y CB 0.709 39.135 38.460 -0.057 0.000 1.276 91 Y HN -0.031 nan 8.280 nan 0.000 0.499 92 A N 2.564 125.290 122.820 -0.157 0.000 2.520 92 A HA 0.249 4.569 4.320 -0.000 0.000 0.235 92 A C -2.473 174.929 177.584 -0.303 0.000 1.065 92 A CA -1.154 50.511 52.037 -0.620 0.000 0.764 92 A CB -0.748 17.994 19.000 -0.430 0.000 1.002 92 A HN 0.476 nan 8.150 nan 0.000 0.502 93 P HA 0.261 nan 4.420 nan 0.000 0.262 93 P C 1.106 178.348 177.300 -0.096 0.000 1.182 93 P CA 1.804 64.820 63.100 -0.139 0.000 0.761 93 P CB 0.647 32.278 31.700 -0.115 0.000 0.795 94 G N 1.373 110.139 108.800 -0.056 0.000 2.317 94 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.227 94 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.227 94 G C 0.117 174.985 174.900 -0.054 0.000 1.042 94 G CA -0.109 44.963 45.100 -0.046 0.000 0.623 94 G HN 0.545 nan 8.290 nan 0.000 0.509 95 V N 1.622 121.496 119.914 -0.066 0.000 2.529 95 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 95 V C 1.300 177.323 176.094 -0.117 0.000 1.028 95 V CA 1.845 64.091 62.300 -0.091 0.000 1.074 95 V CB 1.307 33.091 31.823 -0.066 0.000 0.958 95 V HN 0.604 nan 8.190 nan 0.000 0.481 96 T N 5.034 119.496 114.554 -0.154 0.000 3.131 96 T HA 0.271 4.620 4.350 -0.000 0.000 0.283 96 T C 0.475 175.068 174.700 -0.177 0.000 0.906 96 T CA -0.093 61.925 62.100 -0.135 0.000 0.882 96 T CB 0.102 68.931 68.868 -0.065 0.000 1.208 96 T HN 0.617 nan 8.240 nan 0.000 0.561 97 R N 1.539 121.900 120.500 -0.232 0.000 2.744 97 R HA 0.604 4.944 4.340 -0.000 0.000 0.279 97 R C -1.490 174.571 176.300 -0.399 0.000 0.977 97 R CA -0.753 55.189 56.100 -0.265 0.000 0.906 97 R CB 1.766 31.963 30.300 -0.173 0.000 1.197 97 R HN 0.153 nan 8.270 nan 0.000 0.463 98 N N -0.179 118.173 118.700 -0.581 0.000 2.321 98 N HA 0.298 5.038 4.740 -0.000 0.000 0.299 98 N C -1.531 173.574 175.510 -0.675 0.000 1.048 98 N CA -0.271 52.380 53.050 -0.667 0.000 0.836 98 N CB 1.985 39.984 38.487 -0.813 0.000 1.269 98 N HN 0.323 nan 8.380 nan 0.000 0.486 99 T N 1.890 116.211 114.554 -0.388 0.000 2.758 99 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 99 T C -0.887 173.708 174.700 -0.177 0.000 0.981 99 T CA -0.403 61.537 62.100 -0.267 0.000 0.965 99 T CB 0.689 69.463 68.868 -0.157 0.000 0.927 99 T HN 0.515 nan 8.240 nan 0.000 0.448 100 E N 2.191 122.316 120.200 -0.125 0.000 2.222 100 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 100 E C -1.175 175.450 176.600 0.041 0.000 0.884 100 E CA -0.677 55.749 56.400 0.044 0.000 0.764 100 E CB 1.142 30.981 29.700 0.232 0.000 1.169 100 E HN 0.455 nan 8.360 nan 0.000 0.413 101 S N 3.453 119.244 115.700 0.152 0.000 2.478 101 S HA 0.385 4.855 4.470 -0.000 0.000 0.312 101 S C -1.214 173.622 174.600 0.393 0.000 1.094 101 S CA -0.801 57.480 58.200 0.134 0.000 1.081 101 S CB 0.394 63.702 63.200 0.180 0.000 1.007 101 S HN 0.388 nan 8.310 nan 0.000 0.475 102 W N 2.753 124.060 121.300 0.011 0.000 2.315 102 W HA 0.607 5.267 4.660 -0.000 0.000 0.316 102 W C -0.570 175.822 176.519 -0.213 0.000 1.211 102 W CA -1.314 56.014 57.345 -0.028 0.000 1.201 102 W CB -0.273 29.126 29.460 -0.101 0.000 1.184 102 W HN 0.440 nan 8.180 nan 0.000 0.544 103 F N 1.381 121.388 119.950 0.095 0.000 2.599 103 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 103 F C -0.254 175.530 175.800 -0.026 0.000 1.076 103 F CA -1.080 56.921 58.000 0.002 0.000 0.937 103 F CB 1.508 40.522 39.000 0.024 0.000 1.282 103 F HN 0.244 nan 8.300 nan 0.000 0.460 104 c N 2.188 120.878 118.600 0.150 0.000 2.547 104 c HA 0.814 5.384 4.570 -0.000 0.000 0.313 104 c C -0.825 173.369 174.090 0.172 0.000 1.191 104 c CA -1.195 55.229 56.329 0.157 0.000 1.474 104 c CB 1.059 43.633 42.510 0.107 0.000 2.081 104 c HN 0.880 nan 8.230 nan 0.000 0.476 105 L N 2.918 124.227 121.223 0.143 0.000 2.442 105 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 105 L C 0.271 177.002 176.870 -0.232 0.000 1.000 105 L CA -0.060 54.785 54.840 0.010 0.000 0.882 105 L CB 0.986 43.062 42.059 0.029 0.000 1.207 105 L HN 1.057 nan 8.230 nan 0.000 0.443 106 A N 5.964 128.554 122.820 -0.383 0.000 2.404 106 A HA 0.493 4.812 4.320 -0.000 0.000 0.273 106 A C -0.505 176.864 177.584 -0.359 0.000 1.144 106 A CA -0.144 51.438 52.037 -0.758 0.000 0.806 106 A CB 0.238 18.954 19.000 -0.473 0.000 1.080 106 A HN 0.732 nan 8.150 nan 0.000 0.509 107 L N 5.050 126.081 121.223 -0.321 0.000 2.322 107 L HA 0.342 4.682 4.340 -0.000 0.000 0.279 107 L C -1.116 175.644 176.870 -0.184 0.000 1.036 107 L CA -2.091 52.665 54.840 -0.139 0.000 0.807 107 L CB 2.215 44.279 42.059 0.007 0.000 1.226 107 L HN 0.561 nan 8.230 nan 0.000 0.433 108 P HA -0.127 nan 4.420 nan 0.000 0.215 108 P C -0.050 176.862 177.300 -0.646 0.000 1.157 108 P CA 1.565 64.460 63.100 -0.341 0.000 0.868 108 P CB 0.297 31.899 31.700 -0.164 0.000 0.788 109 H N -1.621 117.377 119.070 -0.119 0.000 2.980 109 H HA 0.302 4.858 4.556 -0.000 0.000 0.367 109 H C -0.042 175.089 175.328 -0.329 0.000 1.206 109 H CA -0.867 55.071 56.048 -0.182 0.000 1.126 109 H CB 1.343 31.026 29.762 -0.132 0.000 1.838 109 H HN -0.016 nan 8.280 nan 0.000 0.552 110 E N 1.678 121.621 120.200 -0.428 0.000 2.459 110 E HA 0.075 4.425 4.350 -0.000 0.000 0.264 110 E C 0.282 176.653 176.600 -0.381 0.000 1.055 110 E CA 0.441 56.272 56.400 -0.949 0.000 0.957 110 E CB 0.853 29.962 29.700 -0.984 0.000 0.952 110 E HN 0.488 nan 8.360 nan 0.000 0.448 111 R N 0.441 120.849 120.500 -0.154 0.000 2.734 111 R HA 0.232 4.572 4.340 -0.000 0.000 0.271 111 R C -1.312 175.224 176.300 0.392 0.000 1.021 111 R CA -1.080 55.104 56.100 0.140 0.000 0.893 111 R CB 0.729 31.121 30.300 0.152 0.000 1.244 111 R HN 0.405 nan 8.270 nan 0.000 0.464 112 Q N 2.154 122.117 119.800 0.271 0.000 2.332 112 Q HA 0.376 4.716 4.340 -0.000 0.000 0.263 112 Q C -0.186 175.877 176.000 0.106 0.000 0.979 112 Q CA -0.521 55.446 55.803 0.273 0.000 0.885 112 Q CB 0.860 29.715 28.738 0.195 0.000 1.218 112 Q HN 0.367 nan 8.270 nan 0.000 0.405 113 I N 1.722 122.199 120.570 -0.154 0.000 2.474 113 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 113 I C -0.362 175.654 176.117 -0.169 0.000 1.005 113 I CA -1.255 59.922 61.300 -0.205 0.000 1.113 113 I CB 1.732 39.506 38.000 -0.376 0.000 1.289 113 I HN 0.456 nan 8.210 nan 0.000 0.436 114 V N 6.564 126.419 119.914 -0.099 0.000 2.322 114 V HA 0.193 4.313 4.120 -0.000 0.000 0.258 114 V C 0.087 176.115 176.094 -0.109 0.000 1.074 114 V CA -0.413 61.796 62.300 -0.152 0.000 0.909 114 V CB -0.652 31.101 31.823 -0.116 0.000 1.090 114 V HN 0.547 nan 8.190 nan 0.000 0.486 115 F N 2.393 122.272 119.950 -0.120 0.000 2.380 115 F HA 0.774 5.301 4.527 -0.000 0.000 0.319 115 F C 0.931 176.717 175.800 -0.022 0.000 1.113 115 F CA -0.576 57.383 58.000 -0.067 0.000 1.056 115 F CB 0.867 39.828 39.000 -0.064 0.000 1.289 115 F HN 0.194 nan 8.300 nan 0.000 0.515 116 T N -0.996 113.679 114.554 0.201 0.000 3.168 116 T HA 0.125 4.475 4.350 -0.000 0.000 0.261 116 T C 0.552 175.302 174.700 0.083 0.000 0.931 116 T CA 0.222 62.358 62.100 0.059 0.000 0.949 116 T CB 0.080 68.962 68.868 0.023 0.000 1.229 116 T HN 0.720 nan 8.240 nan 0.000 0.504 117 E N 0.580 120.848 120.200 0.113 0.000 2.624 117 E HA 0.226 4.576 4.350 -0.000 0.000 0.210 117 E C -0.363 176.060 176.600 -0.295 0.000 0.997 117 E CA -0.198 56.151 56.400 -0.085 0.000 0.999 117 E CB 0.658 30.260 29.700 -0.162 0.000 1.040 117 E HN 0.475 nan 8.360 nan 0.000 0.469 118 H N -0.189 118.941 119.070 0.100 0.000 2.907 118 H HA 0.168 4.723 4.556 -0.000 0.000 0.361 118 H C 0.322 175.668 175.328 0.030 0.000 1.194 118 H CA -0.771 55.251 56.048 -0.042 0.000 1.152 118 H CB 2.185 31.818 29.762 -0.214 0.000 1.867 118 H HN -0.020 nan 8.280 nan 0.000 0.561 119 L N 0.582 121.794 121.223 -0.019 0.000 2.127 119 L HA 0.316 4.656 4.340 -0.000 0.000 0.203 119 L C 0.573 177.433 176.870 -0.016 0.000 1.080 119 L CA 1.545 56.390 54.840 0.008 0.000 0.768 119 L CB -0.289 41.710 42.059 -0.100 0.000 0.924 119 L HN 0.691 nan 8.230 nan 0.000 0.444 120 A N -2.498 120.083 122.820 -0.398 0.000 2.529 120 A HA 0.639 4.958 4.320 -0.000 0.000 0.296 120 A C -1.832 175.404 177.584 -0.580 0.000 1.205 120 A CA 0.058 51.846 52.037 -0.414 0.000 0.671 120 A CB 0.710 19.688 19.000 -0.036 0.000 1.301 120 A HN 0.356 nan 8.150 nan 0.000 0.450 121 Y N -1.249 118.836 120.300 -0.358 0.000 2.592 121 Y HA 0.812 5.362 4.550 -0.000 0.000 0.334 121 Y C -1.231 174.683 175.900 0.023 0.000 1.136 121 Y CA -1.103 56.876 58.100 -0.202 0.000 1.042 121 Y CB 1.115 39.330 38.460 -0.410 0.000 1.325 121 Y HN 0.693 nan 8.280 nan 0.000 0.457 122 K N 2.134 122.393 120.400 -0.235 0.000 2.502 122 K HA 0.322 4.642 4.320 -0.000 0.000 0.257 122 K C -2.197 174.205 176.600 -0.330 0.000 0.938 122 K CA -0.640 55.425 56.287 -0.370 0.000 0.819 122 K CB 2.400 34.720 32.500 -0.299 0.000 1.333 122 K HN 0.783 nan 8.250 nan 0.000 0.434 123 W N 3.529 124.781 121.300 -0.080 0.000 2.317 123 W HA 0.382 5.042 4.660 -0.000 0.000 0.327 123 W C -0.353 176.141 176.519 -0.041 0.000 1.036 123 W CA -0.423 56.925 57.345 0.005 0.000 1.419 123 W CB 0.403 29.889 29.460 0.043 0.000 1.253 123 W HN 0.171 nan 8.180 nan 0.000 0.392 124 L N 3.444 124.739 121.223 0.120 0.000 2.334 124 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 124 L C 0.388 177.299 176.870 0.069 0.000 1.018 124 L CA -1.084 53.774 54.840 0.030 0.000 0.811 124 L CB 1.103 43.115 42.059 -0.079 0.000 1.271 124 L HN 0.205 nan 8.230 nan 0.000 0.443 125 D N 0.868 121.285 120.400 0.027 0.000 2.382 125 D HA 0.095 4.734 4.640 -0.000 0.000 0.245 125 D C 0.628 176.935 176.300 0.011 0.000 1.120 125 D CA 0.037 54.054 54.000 0.028 0.000 0.890 125 D CB 1.769 42.573 40.800 0.007 0.000 1.201 125 D HN 0.661 nan 8.370 nan 0.000 0.433 126 A N 3.907 126.737 122.820 0.015 0.000 1.940 126 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 126 A C -0.434 177.139 177.584 -0.018 0.000 1.176 126 A CA 1.307 53.342 52.037 -0.004 0.000 0.631 126 A CB -1.157 17.832 19.000 -0.019 0.000 0.814 126 A HN 0.443 nan 8.150 nan 0.000 0.446 127 P HA -0.032 nan 4.420 nan 0.000 0.217 127 P C 1.660 178.943 177.300 -0.030 0.000 1.151 127 P CA 1.691 64.777 63.100 -0.023 0.000 0.828 127 P CB -0.057 31.630 31.700 -0.021 0.000 0.788 128 A N 0.203 123.001 122.820 -0.037 0.000 1.872 128 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 128 A C 2.340 179.882 177.584 -0.069 0.000 1.187 128 A CA 1.831 53.833 52.037 -0.058 0.000 0.614 128 A CB -1.599 17.359 19.000 -0.070 0.000 0.826 128 A HN 0.161 nan 8.150 nan 0.000 0.442 129 A N 0.003 122.789 122.820 -0.056 0.000 1.908 129 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 129 A C 2.484 180.051 177.584 -0.029 0.000 1.181 129 A CA 2.290 54.297 52.037 -0.050 0.000 0.627 129 A CB -1.002 17.985 19.000 -0.023 0.000 0.818 129 A HN 1.066 nan 8.150 nan 0.000 0.445 130 A N -0.513 122.292 122.820 -0.025 0.000 1.930 130 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 130 A C 2.357 179.936 177.584 -0.007 0.000 1.175 130 A CA 1.719 53.747 52.037 -0.015 0.000 0.627 130 A CB -0.768 18.221 19.000 -0.017 0.000 0.815 130 A HN 1.076 nan 8.150 nan 0.000 0.443 131 A N -1.033 121.776 122.820 -0.019 0.000 2.167 131 A HA 0.242 4.562 4.320 -0.000 0.000 0.214 131 A C 1.968 179.536 177.584 -0.026 0.000 1.151 131 A CA 0.885 52.911 52.037 -0.018 0.000 0.735 131 A CB -0.312 18.672 19.000 -0.026 0.000 0.802 131 A HN 0.484 nan 8.150 nan 0.000 0.467 132 L N -0.336 120.866 121.223 -0.035 0.000 2.298 132 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 132 L C 0.343 177.219 176.870 0.009 0.000 1.084 132 L CA 0.726 55.539 54.840 -0.044 0.000 0.816 132 L CB -0.212 41.780 42.059 -0.112 0.000 0.967 132 L HN 0.305 nan 8.230 nan 0.000 0.460 133 T N 0.312 114.885 114.554 0.033 0.000 2.888 133 T HA -0.010 4.340 4.350 -0.000 0.000 0.301 133 T C 1.022 175.691 174.700 -0.051 0.000 1.001 133 T CA -0.218 61.917 62.100 0.058 0.000 1.147 133 T CB 1.161 70.082 68.868 0.088 0.000 0.931 133 T HN 0.140 nan 8.240 nan 0.000 0.541 134 K N 1.174 121.407 120.400 -0.279 0.000 2.280 134 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 134 K C 1.249 177.789 176.600 -0.100 0.000 1.047 134 K CA 0.429 56.461 56.287 -0.425 0.000 0.942 134 K CB 0.131 31.949 32.500 -1.138 0.000 0.739 134 K HN 0.503 nan 8.250 nan 0.000 0.457 135 S N 1.147 116.844 115.700 -0.006 0.000 2.452 135 S HA 0.057 4.527 4.470 -0.000 0.000 0.284 135 S C 1.066 175.652 174.600 -0.024 0.000 1.171 135 S CA -0.992 57.223 58.200 0.024 0.000 1.064 135 S CB 0.289 63.536 63.200 0.079 0.000 0.967 135 S HN 0.420 nan 8.310 nan 0.000 0.484 136 W N 4.740 126.009 121.300 -0.053 0.000 2.402 136 W HA -0.065 4.595 4.660 -0.000 0.000 0.286 136 W C 1.421 177.961 176.519 0.034 0.000 1.221 136 W CA 1.060 58.399 57.345 -0.010 0.000 1.257 136 W CB -1.585 27.878 29.460 0.005 0.000 1.120 136 W HN 0.794 nan 8.180 nan 0.000 0.551 137 S N 0.678 115.991 115.700 -0.645 0.000 2.383 137 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 137 S C 1.666 176.113 174.600 -0.254 0.000 1.026 137 S CA 1.342 59.349 58.200 -0.321 0.000 0.981 137 S CB -1.235 61.771 63.200 -0.323 0.000 0.818 137 S HN 0.470 nan 8.310 nan 0.000 0.472 138 N N 1.479 120.035 118.700 -0.240 0.000 2.142 138 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 138 N C 2.164 177.567 175.510 -0.179 0.000 1.023 138 N CA 0.915 53.831 53.050 -0.222 0.000 0.852 138 N CB -0.117 38.332 38.487 -0.064 0.000 0.998 138 N HN 0.534 nan 8.380 nan 0.000 0.424 139 R N 0.951 121.413 120.500 -0.063 0.000 2.080 139 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 139 R C 2.100 178.380 176.300 -0.033 0.000 1.137 139 R CA 1.734 57.827 56.100 -0.011 0.000 0.943 139 R CB -0.227 30.114 30.300 0.068 0.000 0.846 139 R HN 0.348 nan 8.270 nan 0.000 0.431 140 Q N -0.264 119.551 119.800 0.024 0.000 2.124 140 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 140 Q C 2.226 178.143 176.000 -0.139 0.000 0.977 140 Q CA 1.536 57.385 55.803 0.077 0.000 0.850 140 Q CB -0.136 28.837 28.738 0.391 0.000 0.901 140 Q HN 0.545 nan 8.270 nan 0.000 0.429 141 A N 1.065 123.494 122.820 -0.651 0.000 1.908 141 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 141 A C 2.028 179.520 177.584 -0.153 0.000 1.181 141 A CA 1.269 52.835 52.037 -0.785 0.000 0.627 141 A CB -0.685 17.488 19.000 -1.377 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.445 142 I N -0.510 119.959 120.570 -0.168 0.000 2.127 142 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 142 I C 2.560 178.638 176.117 -0.064 0.000 1.075 142 I CA 1.915 63.167 61.300 -0.079 0.000 1.334 142 I CB -0.531 37.429 38.000 -0.067 0.000 1.040 142 I HN 0.422 nan 8.210 nan 0.000 0.405 143 E N 0.286 120.447 120.200 -0.064 0.000 2.058 143 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 143 E C 2.266 178.801 176.600 -0.108 0.000 0.997 143 E CA 1.367 57.729 56.400 -0.063 0.000 0.801 143 E CB -0.118 29.562 29.700 -0.033 0.000 0.746 143 E HN 0.536 nan 8.360 nan 0.000 0.450 144 Q N -0.756 118.943 119.800 -0.168 0.000 2.123 144 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 144 Q C 1.339 177.031 176.000 -0.513 0.000 0.966 144 Q CA 1.028 56.599 55.803 -0.388 0.000 0.845 144 Q CB 0.151 28.544 28.738 -0.575 0.000 0.907 144 Q HN 0.259 nan 8.270 nan 0.000 0.439 145 F N -1.912 118.014 119.950 -0.041 0.000 2.721 145 F HA 0.098 4.625 4.527 -0.000 0.000 0.301 145 F C 1.335 177.008 175.800 -0.212 0.000 1.096 145 F CA 0.037 57.993 58.000 -0.074 0.000 1.308 145 F CB 0.866 39.851 39.000 -0.025 0.000 1.086 145 F HN -0.155 nan 8.300 nan 0.000 0.587 146 V N -1.272 118.579 119.914 -0.105 0.000 3.251 146 V HA 0.223 4.343 4.120 -0.000 0.000 0.239 146 V C 0.767 176.780 176.094 -0.135 0.000 1.332 146 V CA 0.023 62.183 62.300 -0.233 0.000 1.224 146 V CB 0.422 32.077 31.823 -0.280 0.000 1.004 146 V HN -0.096 nan 8.190 nan 0.000 0.464 147 I N 0.000 120.513 120.570 -0.094 0.000 2.984 147 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 147 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 147 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494