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 3n3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIVGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGFTLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIVGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGFTLNF 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 0.000 177.445 177.300 0.242 0.000 1.155 1 P CA 0.000 63.238 63.100 0.230 0.000 0.800 1 P CB 0.000 31.875 31.700 0.292 0.000 0.726 2 Q N 1.113 121.004 119.800 0.151 0.000 2.259 2 Q HA 0.563 4.887 4.340 -0.027 0.000 0.246 2 Q C -1.049 175.038 176.000 0.145 0.000 0.920 2 Q CA -0.477 55.401 55.803 0.124 0.000 0.895 2 Q CB 1.506 30.302 28.738 0.097 0.000 1.220 2 Q HN 0.033 nan 8.270 nan 0.000 0.439 3 V N 3.055 123.051 119.914 0.137 0.000 2.577 3 V HA 0.364 4.468 4.120 -0.027 0.000 0.303 3 V C -0.128 176.040 176.094 0.124 0.000 1.042 3 V CA -0.794 61.590 62.300 0.140 0.000 0.872 3 V CB 1.744 33.655 31.823 0.147 0.000 0.998 3 V HN 1.017 nan 8.190 nan 0.000 0.423 4 T N 2.059 116.703 114.554 0.151 0.000 2.902 4 T HA 0.662 4.996 4.350 -0.027 0.000 0.280 4 T C 0.523 175.272 174.700 0.082 0.000 0.992 4 T CA -0.620 61.571 62.100 0.151 0.000 1.015 4 T CB 1.391 70.471 68.868 0.355 0.000 1.044 4 T HN 0.376 nan 8.240 nan 0.000 0.520 5 L N -0.550 120.625 121.223 -0.080 0.000 2.667 5 L HA 0.298 4.622 4.340 -0.027 0.000 0.232 5 L C 1.432 178.227 176.870 -0.125 0.000 1.138 5 L CA -0.442 54.325 54.840 -0.122 0.000 0.921 5 L CB -0.318 41.630 42.059 -0.185 0.000 1.180 5 L HN 0.740 nan 8.230 nan 0.000 0.487 6 W N 0.370 121.689 121.300 0.032 0.000 2.363 6 W HA -0.089 4.555 4.660 -0.027 0.000 0.296 6 W C 1.445 177.976 176.519 0.019 0.000 1.212 6 W CA 0.486 57.847 57.345 0.026 0.000 1.260 6 W CB 0.080 29.555 29.460 0.026 0.000 1.131 6 W HN 0.119 nan 8.180 nan 0.000 0.530 7 Q N 0.138 120.075 119.800 0.229 0.000 2.297 7 Q HA 0.327 4.651 4.340 -0.027 0.000 0.268 7 Q C -0.135 175.905 176.000 0.067 0.000 1.045 7 Q CA -1.051 54.828 55.803 0.127 0.000 0.861 7 Q CB 1.284 30.092 28.738 0.116 0.000 1.344 7 Q HN 0.008 nan 8.270 nan 0.000 0.452 8 R N 1.866 122.389 120.500 0.038 0.000 2.504 8 R HA 0.031 4.354 4.340 -0.027 0.000 0.291 8 R C -1.946 174.359 176.300 0.010 0.000 0.974 8 R CA -0.835 55.270 56.100 0.009 0.000 1.077 8 R CB -0.356 29.945 30.300 0.001 0.000 0.926 8 R HN 0.200 nan 8.270 nan 0.000 0.407 9 P HA 0.087 nan 4.420 nan 0.000 0.252 9 P C -0.763 176.517 177.300 -0.034 0.000 1.727 9 P CA 0.221 63.310 63.100 -0.018 0.000 1.134 9 P CB 0.200 31.866 31.700 -0.058 0.000 1.876 10 L N 3.190 124.413 121.223 -0.001 0.000 2.334 10 L HA 0.695 5.018 4.340 -0.027 0.000 0.275 10 L C 0.688 177.574 176.870 0.026 0.000 1.036 10 L CA -1.100 53.739 54.840 -0.002 0.000 0.807 10 L CB 1.847 43.911 42.059 0.008 0.000 1.231 10 L HN 0.097 nan 8.230 nan 0.000 0.438 11 V N -1.433 118.495 119.914 0.023 0.000 3.130 11 V HA 0.617 4.721 4.120 -0.027 0.000 0.310 11 V C -0.314 175.811 176.094 0.053 0.000 1.158 11 V CA -0.613 61.727 62.300 0.066 0.000 1.029 11 V CB 1.919 33.798 31.823 0.093 0.000 1.057 11 V HN 0.663 nan 8.190 nan 0.000 0.436 12 T N 3.967 118.565 114.554 0.073 0.000 2.767 12 T HA 0.719 5.053 4.350 -0.027 0.000 0.288 12 T C -0.130 174.605 174.700 0.059 0.000 0.963 12 T CA -0.023 62.109 62.100 0.053 0.000 1.019 12 T CB 0.454 69.352 68.868 0.049 0.000 0.923 12 T HN 0.867 nan 8.240 nan 0.000 0.468 13 I N 0.306 120.897 120.570 0.036 0.000 2.509 13 I HA 0.620 4.774 4.170 -0.027 0.000 0.293 13 I C -0.316 175.813 176.117 0.020 0.000 1.020 13 I CA -1.119 60.201 61.300 0.034 0.000 1.088 13 I CB 1.879 39.890 38.000 0.018 0.000 1.267 13 I HN 0.308 nan 8.210 nan 0.000 0.430 14 K N 7.172 127.587 120.400 0.024 0.000 2.281 14 K HA 0.586 4.889 4.320 -0.027 0.000 0.272 14 K C -1.548 175.055 176.600 0.005 0.000 1.048 14 K CA -0.526 55.768 56.287 0.012 0.000 0.898 14 K CB 1.368 33.876 32.500 0.014 0.000 1.128 14 K HN 0.835 nan 8.250 nan 0.000 0.460 15 I N 2.194 122.758 120.570 -0.010 0.000 2.647 15 I HA 0.329 4.483 4.170 -0.027 0.000 0.295 15 I C 0.423 176.520 176.117 -0.032 0.000 1.078 15 I CA 0.028 61.315 61.300 -0.022 0.000 1.048 15 I CB 1.809 39.785 38.000 -0.039 0.000 1.239 15 I HN 0.884 nan 8.210 nan 0.000 0.421 16 G N 4.563 113.343 108.800 -0.032 0.000 2.283 16 G HA2 -0.184 3.760 3.960 -0.027 0.000 0.280 16 G HA3 -0.184 3.760 3.960 -0.027 0.000 0.280 16 G C 1.024 175.913 174.900 -0.018 0.000 1.029 16 G CA 0.567 45.647 45.100 -0.033 0.000 0.840 16 G HN 2.020 nan 8.290 nan 0.000 0.505 17 G N -2.214 106.581 108.800 -0.009 0.000 2.184 17 G HA2 -0.230 3.714 3.960 -0.027 0.000 0.264 17 G HA3 -0.230 3.714 3.960 -0.027 0.000 0.264 17 G C 0.345 175.241 174.900 -0.006 0.000 0.975 17 G CA 1.526 46.623 45.100 -0.004 0.000 0.642 17 G HN 1.306 nan 8.290 nan 0.000 0.536 18 Q N -0.808 118.984 119.800 -0.012 0.000 2.333 18 Q HA 0.833 5.157 4.340 -0.027 0.000 0.266 18 Q C -0.118 175.876 176.000 -0.010 0.000 1.053 18 Q CA -0.976 54.820 55.803 -0.012 0.000 0.890 18 Q CB 1.663 30.390 28.738 -0.019 0.000 1.337 18 Q HN 0.292 nan 8.270 nan 0.000 0.474 19 L N 0.691 121.909 121.223 -0.008 0.000 2.341 19 L HA 0.623 4.947 4.340 -0.027 0.000 0.278 19 L C -0.560 176.305 176.870 -0.007 0.000 1.005 19 L CA -0.713 54.125 54.840 -0.004 0.000 0.818 19 L CB 1.410 43.471 42.059 0.002 0.000 1.259 19 L HN 0.419 nan 8.230 nan 0.000 0.418 20 K N 1.932 122.328 120.400 -0.006 0.000 2.477 20 K HA 0.480 4.784 4.320 -0.027 0.000 0.255 20 K C -1.144 175.454 176.600 -0.003 0.000 0.952 20 K CA -0.929 55.352 56.287 -0.010 0.000 0.826 20 K CB 2.921 35.408 32.500 -0.021 0.000 1.331 20 K HN 0.501 nan 8.250 nan 0.000 0.437 21 E N 0.828 121.025 120.200 -0.004 0.000 2.249 21 E HA 0.468 4.802 4.350 -0.027 0.000 0.280 21 E C -1.016 175.576 176.600 -0.014 0.000 1.016 21 E CA -0.484 55.915 56.400 -0.002 0.000 0.830 21 E CB 1.739 31.439 29.700 0.002 0.000 1.081 21 E HN 0.575 nan 8.360 nan 0.000 0.395 22 A N 2.816 125.625 122.820 -0.019 0.000 2.479 22 A HA 0.571 4.875 4.320 -0.027 0.000 0.296 22 A C -1.444 176.109 177.584 -0.051 0.000 1.121 22 A CA -0.730 51.284 52.037 -0.038 0.000 0.743 22 A CB 1.178 20.150 19.000 -0.047 0.000 1.323 22 A HN 0.511 nan 8.150 nan 0.000 0.415 23 L N 0.837 122.020 121.223 -0.067 0.000 2.307 23 L HA 0.609 4.933 4.340 -0.027 0.000 0.282 23 L C -0.962 175.827 176.870 -0.135 0.000 1.051 23 L CA -0.284 54.505 54.840 -0.086 0.000 0.804 23 L CB 0.864 42.879 42.059 -0.073 0.000 1.197 23 L HN 0.569 nan 8.230 nan 0.000 0.431 24 L N 4.968 126.082 121.223 -0.182 0.000 2.325 24 L HA 0.316 4.639 4.340 -0.027 0.000 0.284 24 L C -0.445 176.287 176.870 -0.230 0.000 1.089 24 L CA -0.041 54.627 54.840 -0.286 0.000 0.836 24 L CB 0.321 42.108 42.059 -0.452 0.000 1.184 24 L HN 0.571 nan 8.230 nan 0.000 0.444 25 D N 1.974 122.250 120.400 -0.207 0.000 2.462 25 D HA 0.086 4.709 4.640 -0.027 0.000 0.249 25 D C 1.284 177.487 176.300 -0.162 0.000 1.117 25 D CA -0.309 53.595 54.000 -0.159 0.000 0.900 25 D CB 1.307 42.032 40.800 -0.124 0.000 1.039 25 D HN 0.588 nan 8.370 nan 0.000 0.516 26 T N -0.527 113.928 114.554 -0.165 0.000 3.077 26 T HA -0.010 4.323 4.350 -0.027 0.000 0.269 26 T C 1.580 176.206 174.700 -0.124 0.000 1.146 26 T CA 0.668 62.679 62.100 -0.148 0.000 1.091 26 T CB 0.114 68.897 68.868 -0.140 0.000 0.892 26 T HN 0.278 nan 8.240 nan 0.000 0.533 27 G N 0.257 108.986 108.800 -0.118 0.000 3.088 27 G HA2 0.550 4.494 3.960 -0.027 0.000 0.217 27 G HA3 0.550 4.494 3.960 -0.027 0.000 0.217 27 G C 0.369 175.219 174.900 -0.083 0.000 1.159 27 G CA 0.031 45.072 45.100 -0.100 0.000 0.760 27 G HN 0.806 nan 8.290 nan 0.000 0.550 28 A N 0.312 123.080 122.820 -0.087 0.000 2.318 28 A HA 0.569 4.872 4.320 -0.027 0.000 0.324 28 A C 0.532 178.074 177.584 -0.070 0.000 1.170 28 A CA -0.509 51.484 52.037 -0.073 0.000 0.810 28 A CB 1.098 20.054 19.000 -0.074 0.000 1.198 28 A HN 0.023 nan 8.150 nan 0.000 0.484 29 D N 0.716 121.086 120.400 -0.050 0.000 2.194 29 D HA -0.021 4.603 4.640 -0.027 0.000 0.204 29 D C -0.272 176.003 176.300 -0.040 0.000 0.964 29 D CA 1.335 55.310 54.000 -0.041 0.000 0.846 29 D CB 0.236 41.023 40.800 -0.022 0.000 0.962 29 D HN 0.591 nan 8.370 nan 0.000 0.490 30 D N 0.092 120.470 120.400 -0.037 0.000 2.269 30 D HA 0.235 4.859 4.640 -0.027 0.000 0.244 30 D C -0.275 176.001 176.300 -0.041 0.000 0.992 30 D CA -0.253 53.730 54.000 -0.028 0.000 0.894 30 D CB 1.668 42.461 40.800 -0.012 0.000 1.248 30 D HN -0.264 nan 8.370 nan 0.000 0.468 31 T N 0.759 115.291 114.554 -0.036 0.000 2.728 31 T HA 0.409 4.743 4.350 -0.027 0.000 0.296 31 T C 0.065 174.744 174.700 -0.036 0.000 0.940 31 T CA -0.455 61.618 62.100 -0.045 0.000 1.013 31 T CB 0.688 69.531 68.868 -0.041 0.000 0.912 31 T HN 0.023 nan 8.240 nan 0.000 0.484 32 V N 5.326 125.214 119.914 -0.044 0.000 2.656 32 V HA 0.569 4.673 4.120 -0.027 0.000 0.307 32 V C -0.358 175.704 176.094 -0.054 0.000 1.051 32 V CA -0.903 61.371 62.300 -0.043 0.000 0.893 32 V CB 1.850 33.652 31.823 -0.036 0.000 0.999 32 V HN 0.728 nan 8.190 nan 0.000 0.426 33 L N 2.915 124.100 121.223 -0.063 0.000 2.341 33 L HA 0.602 4.926 4.340 -0.027 0.000 0.267 33 L C 0.503 177.331 176.870 -0.070 0.000 1.009 33 L CA -0.862 53.937 54.840 -0.068 0.000 0.819 33 L CB 2.006 44.016 42.059 -0.083 0.000 1.323 33 L HN 0.844 nan 8.230 nan 0.000 0.425 34 E N 0.251 120.414 120.200 -0.062 0.000 2.468 34 E HA -0.103 4.231 4.350 -0.027 0.000 0.263 34 E C -0.479 176.078 176.600 -0.072 0.000 1.192 34 E CA -0.446 55.920 56.400 -0.058 0.000 1.016 34 E CB 0.460 30.132 29.700 -0.047 0.000 0.980 34 E HN 0.437 nan 8.360 nan 0.000 0.467 35 E N 0.991 121.151 120.200 -0.066 0.000 2.161 35 E HA 0.084 4.418 4.350 -0.027 0.000 0.263 35 E C -0.612 175.945 176.600 -0.073 0.000 1.185 35 E CA 0.380 56.735 56.400 -0.075 0.000 0.938 35 E CB -0.119 29.545 29.700 -0.060 0.000 1.023 35 E HN 0.452 nan 8.360 nan 0.000 0.433 36 M N 1.015 120.558 119.600 -0.095 0.000 2.727 36 M HA 0.492 4.956 4.480 -0.027 0.000 0.300 36 M C -0.193 176.049 176.300 -0.097 0.000 1.246 36 M CA -1.054 54.193 55.300 -0.087 0.000 0.835 36 M CB 1.857 34.402 32.600 -0.092 0.000 1.755 36 M HN 0.054 nan 8.290 nan 0.000 0.473 37 S N 1.599 117.257 115.700 -0.070 0.000 2.494 37 S HA 0.518 4.971 4.470 -0.027 0.000 0.312 37 S C -0.953 173.604 174.600 -0.071 0.000 1.121 37 S CA -0.607 57.563 58.200 -0.050 0.000 1.068 37 S CB -0.764 62.424 63.200 -0.020 0.000 1.141 37 S HN 0.593 nan 8.310 nan 0.000 0.527 38 L N 6.645 127.804 121.223 -0.107 0.000 2.341 38 L HA 0.579 4.902 4.340 -0.027 0.000 0.278 38 L C -2.074 174.844 176.870 0.079 0.000 1.005 38 L CA -2.006 52.745 54.840 -0.147 0.000 0.818 38 L CB 2.146 43.870 42.059 -0.557 0.000 1.259 38 L HN 0.491 nan 8.230 nan 0.000 0.418 39 P HA 0.710 nan 4.420 nan 0.000 0.280 39 P C -0.251 177.241 177.300 0.319 0.000 1.272 39 P CA -0.204 63.021 63.100 0.207 0.000 0.819 39 P CB 1.500 33.270 31.700 0.116 0.000 1.122 40 G N -0.675 108.273 108.800 0.246 0.000 2.525 40 G HA2 -0.029 3.914 3.960 -0.027 0.000 0.685 40 G HA3 -0.029 3.914 3.960 -0.027 0.000 0.685 40 G C -1.283 173.695 174.900 0.130 0.000 1.290 40 G CA -0.883 44.332 45.100 0.191 0.000 0.915 40 G HN 0.754 nan 8.290 nan 0.000 0.548 41 R N -0.228 120.262 120.500 -0.016 0.000 2.598 41 R HA 0.733 5.057 4.340 -0.027 0.000 0.279 41 R C 0.358 176.489 176.300 -0.283 0.000 0.984 41 R CA -0.726 55.268 56.100 -0.177 0.000 0.999 41 R CB 0.851 31.028 30.300 -0.204 0.000 1.114 41 R HN 0.816 nan 8.270 nan 0.000 0.493 42 W N 1.340 122.390 121.300 -0.417 0.000 3.349 42 W HA 0.566 5.219 4.660 -0.012 0.000 0.325 42 W C -1.257 175.118 176.519 -0.240 0.000 1.198 42 W CA -0.959 56.081 57.345 -0.508 0.000 0.985 42 W CB 0.361 29.359 29.460 -0.771 0.000 1.556 42 W HN 0.170 nan 8.180 nan 0.000 0.610 43 K N 0.590 121.135 120.400 0.241 0.000 2.443 43 K HA 0.313 4.617 4.320 -0.027 0.000 0.252 43 K C -2.585 174.243 176.600 0.379 0.000 0.933 43 K CA -1.939 54.445 56.287 0.162 0.000 0.792 43 K CB 2.295 34.837 32.500 0.071 0.000 1.185 43 K HN -0.049 nan 8.250 nan 0.000 0.425 44 P HA 0.066 nan 4.420 nan 0.000 0.228 44 P C -0.215 177.178 177.300 0.154 0.000 1.748 44 P CA -0.039 63.265 63.100 0.340 0.000 0.909 44 P CB -0.011 31.847 31.700 0.263 0.000 1.882 45 K N 1.188 121.663 120.400 0.125 0.000 2.276 45 K HA 0.298 4.601 4.320 -0.027 0.000 0.259 45 K C -0.184 176.441 176.600 0.041 0.000 1.001 45 K CA -0.102 56.224 56.287 0.065 0.000 0.927 45 K CB 0.340 32.876 32.500 0.060 0.000 0.969 45 K HN 0.097 nan 8.250 nan 0.000 0.490 46 M N 4.157 123.767 119.600 0.016 0.000 2.311 46 M HA 0.406 4.870 4.480 -0.027 0.000 0.325 46 M C -0.595 175.713 176.300 0.013 0.000 1.061 46 M CA -0.585 54.718 55.300 0.004 0.000 0.957 46 M CB 1.692 34.268 32.600 -0.041 0.000 1.646 46 M HN 0.381 nan 8.290 nan 0.000 0.434 47 I N 2.332 122.920 120.570 0.030 0.000 2.577 47 I HA 0.714 4.868 4.170 -0.027 0.000 0.305 47 I C -0.607 175.544 176.117 0.056 0.000 0.986 47 I CA -1.087 60.231 61.300 0.030 0.000 1.189 47 I CB 2.081 40.091 38.000 0.017 0.000 1.355 47 I HN 0.418 nan 8.210 nan 0.000 0.476 48 V N 2.690 122.629 119.914 0.042 0.000 2.925 48 V HA 0.957 5.061 4.120 -0.027 0.000 0.311 48 V C 0.038 176.143 176.094 0.019 0.000 1.104 48 V CA -0.448 61.886 62.300 0.056 0.000 0.954 48 V CB 1.729 33.587 31.823 0.060 0.000 1.022 48 V HN 1.014 nan 8.190 nan 0.000 0.427 49 G N 1.693 110.497 108.800 0.008 0.000 2.430 49 G HA2 0.561 4.505 3.960 -0.027 0.000 0.300 49 G HA3 0.561 4.505 3.960 -0.027 0.000 0.300 49 G C -1.153 173.727 174.900 -0.032 0.000 1.330 49 G CA -0.399 44.691 45.100 -0.018 0.000 0.813 49 G HN 1.170 nan 8.290 nan 0.000 0.487 50 I N -1.036 119.510 120.570 -0.040 0.000 2.892 50 I HA 0.534 4.687 4.170 -0.027 0.000 0.287 50 I C 1.465 177.537 176.117 -0.076 0.000 1.205 50 I CA 1.420 62.693 61.300 -0.045 0.000 1.409 50 I CB 0.883 38.862 38.000 -0.034 0.000 1.367 50 I HN 2.195 nan 8.210 nan 0.000 0.597 51 G N 1.955 110.706 108.800 -0.083 0.000 2.253 51 G HA2 0.137 4.081 3.960 -0.027 0.000 0.251 51 G HA3 0.137 4.081 3.960 -0.027 0.000 0.251 51 G C 0.842 175.607 174.900 -0.226 0.000 0.998 51 G CA 0.020 45.033 45.100 -0.146 0.000 0.621 51 G HN 2.328 nan 8.290 nan 0.000 0.524 52 G N -0.921 107.769 108.800 -0.183 0.000 2.286 52 G HA2 0.556 4.500 3.960 -0.027 0.000 0.118 52 G HA3 0.556 4.500 3.960 -0.027 0.000 0.118 52 G C -0.333 174.488 174.900 -0.131 0.000 1.267 52 G CA 0.204 45.158 45.100 -0.244 0.000 1.171 52 G HN 1.783 nan 8.290 nan 0.000 0.465 53 F N 0.152 120.057 119.950 -0.075 0.000 2.640 53 F HA 0.938 5.451 4.527 -0.022 0.000 0.324 53 F C -0.451 175.310 175.800 -0.066 0.000 1.077 53 F CA -1.765 56.200 58.000 -0.059 0.000 0.965 53 F CB 1.432 40.406 39.000 -0.042 0.000 1.351 53 F HN 0.973 nan 8.300 nan 0.000 0.487 54 I N -1.113 119.634 120.570 0.294 0.000 2.775 54 I HA 0.511 4.664 4.170 -0.027 0.000 0.295 54 I C -1.248 174.947 176.117 0.131 0.000 1.287 54 I CA -1.074 60.338 61.300 0.187 0.000 1.029 54 I CB 2.157 40.181 38.000 0.041 0.000 1.282 54 I HN 0.807 nan 8.210 nan 0.000 0.426 55 K N 4.319 124.778 120.400 0.098 0.000 2.174 55 K HA 0.830 5.133 4.320 -0.027 0.000 0.275 55 K C -0.766 175.836 176.600 0.003 0.000 1.015 55 K CA -0.585 55.726 56.287 0.039 0.000 0.933 55 K CB 1.506 34.024 32.500 0.030 0.000 1.025 55 K HN 0.835 nan 8.250 nan 0.000 0.463 56 V N 0.627 120.536 119.914 -0.009 0.000 3.159 56 V HA 0.642 4.746 4.120 -0.027 0.000 0.308 56 V C -1.554 174.501 176.094 -0.066 0.000 1.190 56 V CA -1.272 61.000 62.300 -0.047 0.000 1.037 56 V CB 1.899 33.709 31.823 -0.022 0.000 1.060 56 V HN 0.798 nan 8.190 nan 0.000 0.437 57 R N 2.082 122.490 120.500 -0.153 0.000 2.294 57 R HA 0.510 4.834 4.340 -0.027 0.000 0.319 57 R C -0.583 175.782 176.300 0.108 0.000 0.984 57 R CA -0.432 55.542 56.100 -0.210 0.000 0.861 57 R CB 1.384 31.105 30.300 -0.965 0.000 1.104 57 R HN 1.017 nan 8.270 nan 0.000 0.451 58 Q N 3.085 123.000 119.800 0.192 0.000 2.274 58 Q HA 0.270 4.593 4.340 -0.027 0.000 0.256 58 Q C -1.322 174.790 176.000 0.187 0.000 0.927 58 Q CA -0.425 55.502 55.803 0.205 0.000 0.939 58 Q CB 0.734 29.553 28.738 0.136 0.000 1.201 58 Q HN 0.495 nan 8.270 nan 0.000 0.426 59 Y N 1.642 122.000 120.300 0.097 0.000 2.468 59 Y HA 0.419 4.956 4.550 -0.021 0.000 0.342 59 Y C -0.223 175.719 175.900 0.069 0.000 1.021 59 Y CA -0.852 57.310 58.100 0.103 0.000 1.079 59 Y CB 1.880 40.386 38.460 0.076 0.000 1.226 59 Y HN 0.584 nan 8.280 nan 0.000 0.460 60 D N 1.139 121.655 120.400 0.193 0.000 2.433 60 D HA 0.203 4.827 4.640 -0.027 0.000 0.236 60 D C -0.349 176.022 176.300 0.118 0.000 1.026 60 D CA -0.478 53.596 54.000 0.125 0.000 0.884 60 D CB 1.981 42.828 40.800 0.078 0.000 1.384 60 D HN 0.531 nan 8.370 nan 0.000 0.477 61 Q N 0.423 120.277 119.800 0.091 0.000 2.480 61 Q HA -0.166 4.158 4.340 -0.027 0.000 0.265 61 Q C -0.708 175.342 176.000 0.083 0.000 1.072 61 Q CA 0.468 56.317 55.803 0.077 0.000 1.018 61 Q CB -1.123 27.654 28.738 0.067 0.000 1.433 61 Q HN 0.462 nan 8.270 nan 0.000 0.513 62 I N 1.103 121.730 120.570 0.094 0.000 2.588 62 I HA 0.067 4.221 4.170 -0.027 0.000 0.283 62 I C 0.888 177.035 176.117 0.050 0.000 1.119 62 I CA -0.429 60.916 61.300 0.074 0.000 1.419 62 I CB 0.022 38.056 38.000 0.057 0.000 1.394 62 I HN 0.273 nan 8.210 nan 0.000 0.562 63 L N 8.082 129.329 121.223 0.040 0.000 2.305 63 L HA 0.528 4.851 4.340 -0.027 0.000 0.281 63 L C -0.536 176.350 176.870 0.027 0.000 1.085 63 L CA 0.263 55.125 54.840 0.037 0.000 0.813 63 L CB 0.846 42.926 42.059 0.035 0.000 1.157 63 L HN 0.535 nan 8.230 nan 0.000 0.436 64 I N 3.966 124.557 120.570 0.035 0.000 2.619 64 I HA 0.391 4.545 4.170 -0.027 0.000 0.292 64 I C -1.135 175.015 176.117 0.054 0.000 1.100 64 I CA -0.452 60.867 61.300 0.032 0.000 1.043 64 I CB 1.843 39.857 38.000 0.023 0.000 1.239 64 I HN 0.746 nan 8.210 nan 0.000 0.420 65 E N 7.992 128.224 120.200 0.053 0.000 2.149 65 E HA 0.444 4.778 4.350 -0.027 0.000 0.255 65 E C -1.344 175.314 176.600 0.096 0.000 0.888 65 E CA -0.540 55.904 56.400 0.075 0.000 0.742 65 E CB 1.041 30.770 29.700 0.048 0.000 1.164 65 E HN 0.484 nan 8.360 nan 0.000 0.422 66 I N 3.829 124.491 120.570 0.153 0.000 2.321 66 I HA 0.110 4.264 4.170 -0.027 0.000 0.291 66 I C 0.621 176.915 176.117 0.295 0.000 0.998 66 I CA -0.725 60.690 61.300 0.192 0.000 1.227 66 I CB 1.330 39.450 38.000 0.200 0.000 1.368 66 I HN 0.751 nan 8.210 nan 0.000 0.466 67 C N 5.901 125.348 119.300 0.245 0.000 4.185 67 C HA -0.193 4.250 4.460 -0.027 0.000 0.297 67 C C 1.343 176.446 174.990 0.187 0.000 1.463 67 C CA 0.569 59.740 59.018 0.256 0.000 2.032 67 C CB -2.457 25.545 27.740 0.438 0.000 1.282 67 C HN 1.387 nan 8.230 nan 0.000 0.770 68 G N 1.052 109.913 108.800 0.102 0.000 2.289 68 G HA2 -0.192 3.752 3.960 -0.027 0.000 0.280 68 G HA3 -0.192 3.752 3.960 -0.027 0.000 0.280 68 G C -0.285 174.489 174.900 -0.211 0.000 1.089 68 G CA 0.576 45.648 45.100 -0.046 0.000 0.939 68 G HN 1.148 nan 8.290 nan 0.000 0.499 69 H N -0.456 118.646 119.070 0.053 0.000 2.934 69 H HA 0.292 4.831 4.556 -0.027 0.000 0.340 69 H C 0.056 175.431 175.328 0.079 0.000 1.008 69 H CA -0.789 55.298 56.048 0.065 0.000 1.317 69 H CB 1.540 31.377 29.762 0.124 0.000 1.670 69 H HN 0.233 nan 8.280 nan 0.000 0.516 70 K N 1.626 122.109 120.400 0.139 0.000 2.270 70 K HA 0.635 4.939 4.320 -0.027 0.000 0.276 70 K C -0.479 176.192 176.600 0.118 0.000 1.023 70 K CA -0.328 56.022 56.287 0.106 0.000 0.955 70 K CB 1.130 33.667 32.500 0.063 0.000 0.975 70 K HN 0.652 nan 8.250 nan 0.000 0.471 71 A N 3.237 126.115 122.820 0.096 0.000 2.574 71 A HA 0.638 4.942 4.320 -0.027 0.000 0.297 71 A C -1.251 176.373 177.584 0.066 0.000 1.062 71 A CA -0.776 51.312 52.037 0.086 0.000 0.686 71 A CB 1.006 20.060 19.000 0.089 0.000 1.285 71 A HN 0.628 nan 8.150 nan 0.000 0.403 72 I N 1.023 121.631 120.570 0.064 0.000 2.545 72 I HA 0.776 4.930 4.170 -0.027 0.000 0.292 72 I C 0.528 176.680 176.117 0.058 0.000 1.040 72 I CA -0.386 60.948 61.300 0.058 0.000 1.068 72 I CB 2.311 40.346 38.000 0.058 0.000 1.251 72 I HN 1.079 nan 8.210 nan 0.000 0.424 73 G N 2.811 111.645 108.800 0.057 0.000 2.321 73 G HA2 0.194 4.137 3.960 -0.027 0.000 0.296 73 G HA3 0.194 4.137 3.960 -0.027 0.000 0.296 73 G C -1.347 173.590 174.900 0.062 0.000 1.287 73 G CA -0.585 44.548 45.100 0.056 0.000 0.846 73 G HN 0.345 nan 8.290 nan 0.000 0.508 74 T N 1.023 115.613 114.554 0.060 0.000 2.738 74 T HA 0.479 4.813 4.350 -0.027 0.000 0.294 74 T C 0.345 175.082 174.700 0.062 0.000 0.914 74 T CA 0.000 62.146 62.100 0.076 0.000 1.052 74 T CB 0.679 69.588 68.868 0.070 0.000 0.897 74 T HN 0.520 nan 8.240 nan 0.000 0.522 75 V N 5.599 125.559 119.914 0.076 0.000 2.617 75 V HA 0.511 4.615 4.120 -0.027 0.000 0.298 75 V C 0.085 176.222 176.094 0.072 0.000 1.048 75 V CA -0.761 61.560 62.300 0.034 0.000 0.964 75 V CB 1.552 33.360 31.823 -0.024 0.000 1.004 75 V HN 0.678 nan 8.190 nan 0.000 0.466 76 L N 3.866 125.105 121.223 0.028 0.000 2.362 76 L HA 0.731 5.055 4.340 -0.027 0.000 0.271 76 L C -0.950 175.907 176.870 -0.021 0.000 1.002 76 L CA -0.621 54.245 54.840 0.044 0.000 0.818 76 L CB 2.280 44.358 42.059 0.032 0.000 1.298 76 L HN 0.362 nan 8.230 nan 0.000 0.420 77 V N 1.517 121.413 119.914 -0.030 0.000 2.525 77 V HA 0.951 5.055 4.120 -0.027 0.000 0.299 77 V C 0.108 176.141 176.094 -0.102 0.000 1.034 77 V CA -0.282 61.961 62.300 -0.095 0.000 0.863 77 V CB 1.151 32.873 31.823 -0.169 0.000 0.999 77 V HN 0.941 nan 8.190 nan 0.000 0.423 78 G N 4.872 113.621 108.800 -0.084 0.000 2.561 78 G HA2 0.611 4.555 3.960 -0.027 0.000 0.310 78 G HA3 0.611 4.555 3.960 -0.027 0.000 0.310 78 G C -3.362 171.503 174.900 -0.059 0.000 1.292 78 G CA -0.782 44.272 45.100 -0.075 0.000 0.811 78 G HN 0.419 nan 8.290 nan 0.000 0.482 79 P HA 0.277 nan 4.420 nan 0.000 0.277 79 P C -0.421 176.853 177.300 -0.043 0.000 1.354 79 P CA 0.273 63.347 63.100 -0.042 0.000 0.891 79 P CB 0.333 32.011 31.700 -0.037 0.000 1.058 80 T N 0.812 115.340 114.554 -0.043 0.000 2.841 80 T HA 0.421 4.754 4.350 -0.027 0.000 0.285 80 T C -1.646 173.032 174.700 -0.037 0.000 0.991 80 T CA -2.207 59.867 62.100 -0.043 0.000 0.966 80 T CB 1.633 70.474 68.868 -0.044 0.000 0.962 80 T HN 0.039 nan 8.240 nan 0.000 0.438 81 P HA 0.039 nan 4.420 nan 0.000 0.223 81 P C -0.019 177.267 177.300 -0.025 0.000 1.144 81 P CA 0.371 63.457 63.100 -0.023 0.000 0.783 81 P CB 0.020 31.710 31.700 -0.017 0.000 0.771 82 V N 0.175 120.070 119.914 -0.032 0.000 2.760 82 V HA 0.262 4.366 4.120 -0.027 0.000 0.309 82 V C -0.103 175.966 176.094 -0.041 0.000 1.077 82 V CA -1.199 61.081 62.300 -0.034 0.000 0.910 82 V CB 1.874 33.676 31.823 -0.035 0.000 1.008 82 V HN -0.118 nan 8.190 nan 0.000 0.424 83 N N 3.900 122.575 118.700 -0.041 0.000 2.492 83 N HA 0.339 5.063 4.740 -0.027 0.000 0.262 83 N C -0.823 174.654 175.510 -0.054 0.000 1.202 83 N CA -0.009 53.013 53.050 -0.047 0.000 0.926 83 N CB 0.965 39.427 38.487 -0.043 0.000 1.078 83 N HN 0.433 nan 8.380 nan 0.000 0.454 84 I N 3.491 124.024 120.570 -0.061 0.000 2.478 84 I HA 0.298 4.451 4.170 -0.027 0.000 0.287 84 I C -0.242 175.825 176.117 -0.083 0.000 1.042 84 I CA -0.639 60.617 61.300 -0.074 0.000 1.067 84 I CB 1.597 39.555 38.000 -0.069 0.000 1.233 84 I HN 0.230 nan 8.210 nan 0.000 0.431 85 I N 5.675 126.179 120.570 -0.110 0.000 2.291 85 I HA 0.358 4.511 4.170 -0.027 0.000 0.292 85 I C 1.013 177.040 176.117 -0.151 0.000 1.064 85 I CA -0.009 61.213 61.300 -0.129 0.000 1.269 85 I CB 0.412 38.310 38.000 -0.169 0.000 1.418 85 I HN 0.589 nan 8.210 nan 0.000 0.485 86 G N 5.877 114.606 108.800 -0.119 0.000 2.510 86 G HA2 0.303 4.247 3.960 -0.027 0.000 0.280 86 G HA3 0.303 4.247 3.960 -0.027 0.000 0.280 86 G C 0.843 175.662 174.900 -0.135 0.000 1.386 86 G CA -0.437 44.593 45.100 -0.116 0.000 1.047 86 G HN 0.553 nan 8.290 nan 0.000 0.527 87 R N 0.008 120.435 120.500 -0.121 0.000 2.153 87 R HA -0.078 4.245 4.340 -0.027 0.000 0.218 87 R C 2.493 178.702 176.300 -0.152 0.000 1.072 87 R CA 0.967 56.978 56.100 -0.148 0.000 0.990 87 R CB -0.125 30.100 30.300 -0.125 0.000 0.889 87 R HN 0.686 nan 8.270 nan 0.000 0.452 88 N N 1.211 119.854 118.700 -0.096 0.000 2.137 88 N HA -0.213 4.510 4.740 -0.027 0.000 0.190 88 N C 1.544 177.003 175.510 -0.084 0.000 1.017 88 N CA 1.617 54.626 53.050 -0.068 0.000 0.859 88 N CB -0.441 38.033 38.487 -0.023 0.000 1.002 88 N HN 0.270 nan 8.380 nan 0.000 0.428 89 L N -0.315 120.856 121.223 -0.086 0.000 2.298 89 L HA 0.184 4.508 4.340 -0.027 0.000 0.209 89 L C 2.556 179.375 176.870 -0.086 0.000 1.084 89 L CA 0.093 54.895 54.840 -0.064 0.000 0.816 89 L CB -0.275 41.761 42.059 -0.039 0.000 0.967 89 L HN 0.033 nan 8.230 nan 0.000 0.460 90 L N 0.296 121.429 121.223 -0.149 0.000 2.012 90 L HA -0.233 4.091 4.340 -0.027 0.000 0.210 90 L C 2.912 179.691 176.870 -0.152 0.000 1.073 90 L CA 2.186 56.938 54.840 -0.147 0.000 0.748 90 L CB -1.201 40.701 42.059 -0.263 0.000 0.891 90 L HN 0.474 nan 8.230 nan 0.000 0.431 91 T N -2.504 111.825 114.554 -0.376 0.000 2.624 91 T HA -0.337 3.997 4.350 -0.027 0.000 0.268 91 T C 1.774 176.180 174.700 -0.491 0.000 1.041 91 T CA 1.742 63.365 62.100 -0.795 0.000 1.159 91 T CB -0.589 67.437 68.868 -1.403 0.000 0.863 91 T HN 0.376 nan 8.240 nan 0.000 0.434 92 Q N 1.136 120.786 119.800 -0.250 0.000 2.030 92 Q HA -0.058 4.265 4.340 -0.027 0.000 0.204 92 Q C 2.587 178.617 176.000 0.050 0.000 0.986 92 Q CA 1.976 57.766 55.803 -0.021 0.000 0.843 92 Q CB -0.537 28.219 28.738 0.030 0.000 0.904 92 Q HN 0.868 nan 8.270 nan 0.000 0.420 93 I N -3.290 117.322 120.570 0.070 0.000 3.334 93 I HA 0.178 4.332 4.170 -0.027 0.000 0.282 93 I C 0.934 177.065 176.117 0.023 0.000 1.313 93 I CA 0.866 62.236 61.300 0.116 0.000 1.396 93 I CB -0.404 37.729 38.000 0.222 0.000 1.054 93 I HN 0.308 nan 8.210 nan 0.000 0.495 94 G N 1.121 109.919 108.800 -0.002 0.000 2.134 94 G HA2 -0.239 3.705 3.960 -0.027 0.000 0.209 94 G HA3 -0.239 3.705 3.960 -0.027 0.000 0.209 94 G C -0.121 174.691 174.900 -0.146 0.000 0.993 94 G CA -0.572 44.499 45.100 -0.049 0.000 0.669 94 G HN 0.327 nan 8.290 nan 0.000 0.519 95 F N 2.512 122.333 119.950 -0.215 0.000 2.495 95 F HA 0.486 4.997 4.527 -0.027 0.000 0.365 95 F C 1.360 177.059 175.800 -0.169 0.000 1.090 95 F CA 1.219 59.065 58.000 -0.257 0.000 1.235 95 F CB 1.148 39.957 39.000 -0.318 0.000 1.119 95 F HN 0.175 nan 8.300 nan 0.000 0.562 96 T N 2.750 117.320 114.554 0.027 0.000 2.863 96 T HA 0.575 4.908 4.350 -0.027 0.000 0.285 96 T C -1.037 173.720 174.700 0.095 0.000 1.009 96 T CA -0.916 61.219 62.100 0.058 0.000 0.989 96 T CB 1.825 70.724 68.868 0.051 0.000 1.004 96 T HN 0.332 nan 8.240 nan 0.000 0.455 97 L N 3.148 124.445 121.223 0.123 0.000 2.262 97 L HA 0.549 4.873 4.340 -0.027 0.000 0.288 97 L C -0.894 176.141 176.870 0.275 0.000 1.035 97 L CA -0.288 54.660 54.840 0.180 0.000 0.820 97 L CB 0.125 42.272 42.059 0.147 0.000 1.204 97 L HN 0.729 nan 8.230 nan 0.000 0.424 98 N N 4.856 123.714 118.700 0.264 0.000 2.404 98 N HA 0.843 5.567 4.740 -0.027 0.000 0.297 98 N C -1.031 174.655 175.510 0.293 0.000 1.163 98 N CA -0.377 52.801 53.050 0.215 0.000 0.864 98 N CB 1.685 40.220 38.487 0.081 0.000 1.247 98 N HN 0.454 nan 8.380 nan 0.000 0.510 1002 Q N 0.975 120.687 119.800 -0.148 0.000 2.429 1002 Q HA 0.499 4.823 4.340 -0.027 0.000 0.247 1002 Q C -2.118 173.956 176.000 0.123 0.000 0.915 1002 Q CA -0.428 55.392 55.803 0.027 0.000 0.971 1002 Q CB 2.420 31.170 28.738 0.021 0.000 1.468 1002 Q HN -0.040 nan 8.270 nan 0.000 0.439 1003 V N 3.078 123.116 119.914 0.206 0.000 2.384 1003 V HA 0.497 4.601 4.120 -0.027 0.000 0.287 1003 V C 0.372 176.558 176.094 0.153 0.000 1.020 1003 V CA -0.454 61.969 62.300 0.205 0.000 0.850 1003 V CB 1.284 33.262 31.823 0.258 0.000 0.987 1003 V HN 0.887 nan 8.190 nan 0.000 0.436 1004 T N 2.632 117.284 114.554 0.164 0.000 2.882 1004 T HA 0.559 4.892 4.350 -0.027 0.000 0.287 1004 T C 0.620 175.375 174.700 0.091 0.000 1.014 1004 T CA -0.575 61.630 62.100 0.175 0.000 1.049 1004 T CB 1.220 70.337 68.868 0.416 0.000 1.001 1004 T HN 0.394 nan 8.240 nan 0.000 0.525 1005 L N -0.260 120.916 121.223 -0.079 0.000 2.728 1005 L HA 0.278 4.601 4.340 -0.027 0.000 0.238 1005 L C 1.263 178.030 176.870 -0.173 0.000 1.143 1005 L CA -0.370 54.381 54.840 -0.148 0.000 0.937 1005 L CB -0.251 41.675 42.059 -0.221 0.000 1.225 1005 L HN 0.764 nan 8.230 nan 0.000 0.507 1006 W N 0.724 122.037 121.300 0.022 0.000 2.425 1006 W HA -0.034 4.609 4.660 -0.028 0.000 0.277 1006 W C 1.183 177.709 176.519 0.012 0.000 1.231 1006 W CA 0.251 57.607 57.345 0.018 0.000 1.248 1006 W CB 0.011 29.483 29.460 0.021 0.000 1.117 1006 W HN 0.174 nan 8.180 nan 0.000 0.568 1007 Q N -0.455 119.470 119.800 0.209 0.000 2.416 1007 Q HA 0.386 4.709 4.340 -0.027 0.000 0.279 1007 Q C -0.138 175.894 176.000 0.053 0.000 1.101 1007 Q CA -1.150 54.721 55.803 0.114 0.000 0.830 1007 Q CB 1.658 30.460 28.738 0.108 0.000 1.402 1007 Q HN -0.160 nan 8.270 nan 0.000 0.445 1008 R N 1.694 122.210 120.500 0.026 0.000 2.538 1008 R HA 0.075 4.399 4.340 -0.027 0.000 0.282 1008 R C -2.131 174.167 176.300 -0.004 0.000 1.009 1008 R CA -1.149 54.948 56.100 -0.005 0.000 1.063 1008 R CB -0.292 30.000 30.300 -0.013 0.000 0.945 1008 R HN 0.247 nan 8.270 nan 0.000 0.414 1009 P HA 0.080 nan 4.420 nan 0.000 0.263 1009 P C -0.710 176.557 177.300 -0.055 0.000 1.601 1009 P CA 0.260 63.343 63.100 -0.028 0.000 1.161 1009 P CB 0.218 31.883 31.700 -0.059 0.000 1.730 1010 L N 3.625 124.832 121.223 -0.027 0.000 2.309 1010 L HA 0.620 4.944 4.340 -0.027 0.000 0.282 1010 L C 0.630 177.483 176.870 -0.028 0.000 1.036 1010 L CA -1.048 53.770 54.840 -0.037 0.000 0.806 1010 L CB 1.800 43.848 42.059 -0.019 0.000 1.220 1010 L HN 0.113 nan 8.230 nan 0.000 0.429 1011 V N -1.068 118.814 119.914 -0.052 0.000 3.102 1011 V HA 0.689 4.793 4.120 -0.027 0.000 0.312 1011 V C -0.092 175.979 176.094 -0.038 0.000 1.135 1011 V CA -0.736 61.541 62.300 -0.038 0.000 1.022 1011 V CB 1.807 33.587 31.823 -0.072 0.000 1.056 1011 V HN 0.794 nan 8.190 nan 0.000 0.436 1012 T N 1.393 115.932 114.554 -0.025 0.000 2.744 1012 T HA 0.717 5.051 4.350 -0.027 0.000 0.291 1012 T C -0.249 174.430 174.700 -0.035 0.000 0.957 1012 T CA -0.387 61.696 62.100 -0.028 0.000 1.002 1012 T CB 0.462 69.319 68.868 -0.018 0.000 0.919 1012 T HN 1.229 nan 8.240 nan 0.000 0.468 1013 I N 0.355 120.900 120.570 -0.041 0.000 2.607 1013 I HA 0.660 4.814 4.170 -0.027 0.000 0.305 1013 I C -0.304 175.791 176.117 -0.037 0.000 0.995 1013 I CA -1.234 60.041 61.300 -0.041 0.000 1.148 1013 I CB 1.806 39.777 38.000 -0.049 0.000 1.323 1013 I HN 0.551 nan 8.210 nan 0.000 0.461 1014 K N 6.542 126.922 120.400 -0.032 0.000 2.339 1014 K HA 0.604 4.907 4.320 -0.027 0.000 0.264 1014 K C -1.671 174.909 176.600 -0.032 0.000 0.986 1014 K CA -0.658 55.611 56.287 -0.030 0.000 0.866 1014 K CB 1.536 34.022 32.500 -0.023 0.000 1.103 1014 K HN 0.840 nan 8.250 nan 0.000 0.441 1015 I N 2.732 123.277 120.570 -0.042 0.000 2.571 1015 I HA 0.294 4.447 4.170 -0.027 0.000 0.289 1015 I C 0.153 176.234 176.117 -0.060 0.000 1.115 1015 I CA 0.047 61.316 61.300 -0.051 0.000 1.045 1015 I CB 1.653 39.614 38.000 -0.066 0.000 1.238 1015 I HN 0.895 nan 8.210 nan 0.000 0.424 1016 G N 4.819 113.586 108.800 -0.054 0.000 2.295 1016 G HA2 -0.161 3.783 3.960 -0.027 0.000 0.287 1016 G HA3 -0.161 3.783 3.960 -0.027 0.000 0.287 1016 G C 0.991 175.868 174.900 -0.039 0.000 1.055 1016 G CA 0.407 45.475 45.100 -0.053 0.000 0.922 1016 G HN 1.998 nan 8.290 nan 0.000 0.503 1017 G N -1.914 106.868 108.800 -0.029 0.000 2.180 1017 G HA2 -0.270 3.674 3.960 -0.027 0.000 0.263 1017 G HA3 -0.270 3.674 3.960 -0.027 0.000 0.263 1017 G C 0.297 175.182 174.900 -0.026 0.000 0.989 1017 G CA 1.461 46.547 45.100 -0.022 0.000 0.692 1017 G HN 1.237 nan 8.290 nan 0.000 0.526 1018 Q N -0.864 118.916 119.800 -0.034 0.000 2.301 1018 Q HA 0.731 5.055 4.340 -0.027 0.000 0.267 1018 Q C 0.050 176.029 176.000 -0.035 0.000 1.035 1018 Q CA -0.906 54.877 55.803 -0.035 0.000 0.856 1018 Q CB 1.849 30.561 28.738 -0.043 0.000 1.337 1018 Q HN 0.308 nan 8.270 nan 0.000 0.450 1019 L N 1.666 122.870 121.223 -0.031 0.000 2.289 1019 L HA 0.567 4.891 4.340 -0.027 0.000 0.285 1019 L C -0.236 176.614 176.870 -0.033 0.000 1.049 1019 L CA -0.455 54.367 54.840 -0.030 0.000 0.804 1019 L CB 0.778 42.823 42.059 -0.023 0.000 1.195 1019 L HN 0.430 nan 8.230 nan 0.000 0.428 1020 K N 1.904 122.282 120.400 -0.037 0.000 2.480 1020 K HA 0.498 4.802 4.320 -0.027 0.000 0.258 1020 K C -1.175 175.402 176.600 -0.038 0.000 0.990 1020 K CA -0.895 55.368 56.287 -0.039 0.000 0.857 1020 K CB 2.789 35.260 32.500 -0.049 0.000 1.384 1020 K HN 0.471 nan 8.250 nan 0.000 0.446 1021 E N 0.640 120.818 120.200 -0.037 0.000 2.166 1021 E HA 0.554 4.888 4.350 -0.027 0.000 0.275 1021 E C -1.450 175.121 176.600 -0.048 0.000 0.941 1021 E CA -0.601 55.776 56.400 -0.038 0.000 0.784 1021 E CB 1.840 31.523 29.700 -0.029 0.000 1.115 1021 E HN 0.589 nan 8.360 nan 0.000 0.399 1022 A N 3.077 125.862 122.820 -0.059 0.000 2.469 1022 A HA 0.563 4.867 4.320 -0.027 0.000 0.299 1022 A C -1.651 175.879 177.584 -0.090 0.000 1.098 1022 A CA -0.719 51.272 52.037 -0.075 0.000 0.737 1022 A CB 1.235 20.184 19.000 -0.086 0.000 1.312 1022 A HN 0.482 nan 8.150 nan 0.000 0.414 1023 L N 1.326 122.489 121.223 -0.099 0.000 2.275 1023 L HA 0.519 4.843 4.340 -0.027 0.000 0.288 1023 L C -0.689 176.084 176.870 -0.161 0.000 1.046 1023 L CA -0.303 54.471 54.840 -0.111 0.000 0.805 1023 L CB 0.585 42.590 42.059 -0.090 0.000 1.193 1023 L HN 0.581 nan 8.230 nan 0.000 0.426 1024 L N 5.345 126.447 121.223 -0.203 0.000 2.456 1024 L HA 0.231 4.555 4.340 -0.027 0.000 0.277 1024 L C -0.188 176.544 176.870 -0.230 0.000 1.124 1024 L CA 0.223 54.884 54.840 -0.298 0.000 0.880 1024 L CB 0.103 41.922 42.059 -0.400 0.000 1.192 1024 L HN 0.580 nan 8.230 nan 0.000 0.463 1025 D N 2.083 122.352 120.400 -0.218 0.000 2.408 1025 D HA 0.084 4.708 4.640 -0.027 0.000 0.261 1025 D C 1.191 177.395 176.300 -0.160 0.000 1.190 1025 D CA -0.273 53.629 54.000 -0.164 0.000 0.910 1025 D CB 1.391 42.113 40.800 -0.130 0.000 1.097 1025 D HN 0.589 nan 8.370 nan 0.000 0.522 1026 T N -0.500 113.959 114.554 -0.158 0.000 3.051 1026 T HA -0.013 4.321 4.350 -0.027 0.000 0.269 1026 T C 1.645 176.275 174.700 -0.117 0.000 1.127 1026 T CA 0.767 62.784 62.100 -0.138 0.000 1.107 1026 T CB 0.107 68.895 68.868 -0.133 0.000 0.898 1026 T HN 0.283 nan 8.240 nan 0.000 0.517 1027 G N 0.455 109.186 108.800 -0.115 0.000 2.985 1027 G HA2 0.524 4.468 3.960 -0.027 0.000 0.209 1027 G HA3 0.524 4.468 3.960 -0.027 0.000 0.209 1027 G C 0.386 175.239 174.900 -0.078 0.000 1.165 1027 G CA 0.053 45.095 45.100 -0.096 0.000 0.776 1027 G HN 0.830 nan 8.290 nan 0.000 0.541 1028 A N 0.334 123.105 122.820 -0.082 0.000 2.330 1028 A HA 0.578 4.882 4.320 -0.027 0.000 0.327 1028 A C 0.375 177.921 177.584 -0.063 0.000 1.155 1028 A CA -0.555 51.441 52.037 -0.067 0.000 0.803 1028 A CB 1.171 20.128 19.000 -0.072 0.000 1.208 1028 A HN 0.034 nan 8.150 nan 0.000 0.477 1029 D N 0.678 121.052 120.400 -0.044 0.000 2.289 1029 D HA 0.034 4.658 4.640 -0.027 0.000 0.207 1029 D C -0.317 175.964 176.300 -0.032 0.000 0.966 1029 D CA 1.042 55.021 54.000 -0.034 0.000 0.868 1029 D CB 0.295 41.086 40.800 -0.015 0.000 0.943 1029 D HN 0.525 nan 8.370 nan 0.000 0.514 1030 D N -0.022 120.360 120.400 -0.031 0.000 2.374 1030 D HA 0.294 4.917 4.640 -0.027 0.000 0.239 1030 D C -0.336 175.941 176.300 -0.038 0.000 0.991 1030 D CA -0.289 53.697 54.000 -0.023 0.000 0.960 1030 D CB 1.717 42.512 40.800 -0.007 0.000 1.284 1030 D HN -0.279 nan 8.370 nan 0.000 0.512 1031 T N 0.394 114.929 114.554 -0.032 0.000 2.753 1031 T HA 0.362 4.696 4.350 -0.027 0.000 0.297 1031 T C -0.309 174.371 174.700 -0.033 0.000 0.981 1031 T CA -0.515 61.558 62.100 -0.044 0.000 0.956 1031 T CB 0.869 69.710 68.868 -0.045 0.000 0.936 1031 T HN 0.056 nan 8.240 nan 0.000 0.463 1032 V N 6.630 126.519 119.914 -0.041 0.000 2.378 1032 V HA 0.569 4.673 4.120 -0.027 0.000 0.288 1032 V C -0.791 175.274 176.094 -0.048 0.000 1.016 1032 V CA -0.842 61.438 62.300 -0.035 0.000 0.840 1032 V CB 0.733 32.539 31.823 -0.027 0.000 0.994 1032 V HN 0.769 nan 8.190 nan 0.000 0.431 1033 L N 5.101 126.291 121.223 -0.054 0.000 2.344 1033 L HA 0.592 4.915 4.340 -0.027 0.000 0.272 1033 L C 0.590 177.421 176.870 -0.065 0.000 1.035 1033 L CA -0.731 54.069 54.840 -0.067 0.000 0.807 1033 L CB 1.621 43.627 42.059 -0.088 0.000 1.237 1033 L HN 0.581 nan 8.230 nan 0.000 0.442 1034 E N 0.654 120.817 120.200 -0.062 0.000 2.461 1034 E HA -0.089 4.244 4.350 -0.027 0.000 0.263 1034 E C -0.360 176.198 176.600 -0.070 0.000 1.143 1034 E CA -0.009 56.357 56.400 -0.057 0.000 0.994 1034 E CB 0.441 30.111 29.700 -0.050 0.000 0.973 1034 E HN 0.361 nan 8.360 nan 0.000 0.457 1035 E N 2.149 122.312 120.200 -0.062 0.000 2.493 1035 E HA 0.014 4.348 4.350 -0.027 0.000 0.255 1035 E C -0.575 175.980 176.600 -0.075 0.000 0.999 1035 E CA 0.617 56.974 56.400 -0.071 0.000 0.934 1035 E CB 0.091 29.757 29.700 -0.056 0.000 0.940 1035 E HN 0.384 nan 8.360 nan 0.000 0.473 1036 M N 1.414 120.955 119.600 -0.099 0.000 2.755 1036 M HA 0.447 4.911 4.480 -0.027 0.000 0.273 1036 M C -0.758 175.477 176.300 -0.108 0.000 1.278 1036 M CA -1.048 54.194 55.300 -0.098 0.000 0.819 1036 M CB 1.641 34.174 32.600 -0.112 0.000 1.694 1036 M HN 0.205 nan 8.290 nan 0.000 0.460 1037 S N 1.216 116.864 115.700 -0.087 0.000 2.448 1037 S HA 0.585 5.038 4.470 -0.027 0.000 0.279 1037 S C -1.165 173.365 174.600 -0.117 0.000 1.195 1037 S CA -0.485 57.672 58.200 -0.072 0.000 1.051 1037 S CB -0.108 63.069 63.200 -0.038 0.000 0.948 1037 S HN 0.529 nan 8.310 nan 0.000 0.493 1038 L N 8.477 129.613 121.223 -0.145 0.000 2.446 1038 L HA 0.591 4.915 4.340 -0.027 0.000 0.268 1038 L C -2.204 174.653 176.870 -0.021 0.000 0.975 1038 L CA -1.594 53.102 54.840 -0.240 0.000 0.848 1038 L CB 1.871 43.491 42.059 -0.731 0.000 1.225 1038 L HN 0.524 nan 8.230 nan 0.000 0.410 1039 P HA 0.613 nan 4.420 nan 0.000 0.275 1039 P C 0.149 177.582 177.300 0.223 0.000 1.266 1039 P CA 0.340 63.515 63.100 0.125 0.000 0.793 1039 P CB 0.962 32.704 31.700 0.070 0.000 1.074 1040 G N -0.624 108.306 108.800 0.217 0.000 2.472 1040 G HA2 -0.078 3.865 3.960 -0.027 0.000 0.205 1040 G HA3 -0.078 3.865 3.960 -0.027 0.000 0.205 1040 G C -1.136 173.917 174.900 0.254 0.000 1.270 1040 G CA -0.382 44.852 45.100 0.223 0.000 0.974 1040 G HN 0.848 nan 8.290 nan 0.000 0.542 1041 R N -0.160 120.460 120.500 0.200 0.000 2.750 1041 R HA 0.700 5.024 4.340 -0.027 0.000 0.281 1041 R C -0.430 175.891 176.300 0.036 0.000 0.972 1041 R CA -0.768 55.369 56.100 0.061 0.000 0.912 1041 R CB 1.369 31.646 30.300 -0.038 0.000 1.187 1041 R HN 1.017 nan 8.270 nan 0.000 0.464 1042 W N 1.486 122.612 121.300 -0.290 0.000 3.060 1042 W HA 0.576 5.220 4.660 -0.027 0.000 0.346 1042 W C -1.584 174.802 176.519 -0.221 0.000 1.194 1042 W CA -1.061 56.051 57.345 -0.390 0.000 1.105 1042 W CB 0.571 29.511 29.460 -0.867 0.000 1.487 1042 W HN 0.348 nan 8.180 nan 0.000 0.592 1043 K N 0.458 120.898 120.400 0.067 0.000 2.426 1043 K HA 0.334 4.638 4.320 -0.027 0.000 0.251 1043 K C -2.519 174.199 176.600 0.198 0.000 0.941 1043 K CA -1.719 54.557 56.287 -0.017 0.000 0.808 1043 K CB 2.825 35.304 32.500 -0.034 0.000 1.265 1043 K HN -0.081 nan 8.250 nan 0.000 0.432 1044 P HA 0.036 nan 4.420 nan 0.000 0.228 1044 P C -0.816 176.556 177.300 0.120 0.000 1.748 1044 P CA -0.162 63.077 63.100 0.231 0.000 0.909 1044 P CB -0.061 31.723 31.700 0.140 0.000 1.882 1045 K N 1.109 121.572 120.400 0.105 0.000 2.414 1045 K HA 0.220 4.524 4.320 -0.027 0.000 0.272 1045 K C -0.051 176.576 176.600 0.045 0.000 0.993 1045 K CA 0.031 56.352 56.287 0.057 0.000 0.964 1045 K CB 0.333 32.865 32.500 0.054 0.000 0.925 1045 K HN 0.165 nan 8.250 nan 0.000 0.487 1046 M N 4.482 124.095 119.600 0.022 0.000 2.528 1046 M HA 0.480 4.944 4.480 -0.027 0.000 0.321 1046 M C -0.623 175.692 176.300 0.024 0.000 1.153 1046 M CA -0.811 54.498 55.300 0.016 0.000 0.951 1046 M CB 1.528 34.116 32.600 -0.020 0.000 1.705 1046 M HN 0.537 nan 8.290 nan 0.000 0.451 1047 I N 0.964 121.562 120.570 0.047 0.000 3.191 1047 I HA 0.713 4.867 4.170 -0.027 0.000 0.313 1047 I C -1.132 175.046 176.117 0.102 0.000 1.193 1047 I CA -1.101 60.233 61.300 0.056 0.000 0.968 1047 I CB 2.595 40.617 38.000 0.036 0.000 1.262 1047 I HN 0.301 nan 8.210 nan 0.000 0.456 1048 V N 0.736 120.702 119.914 0.086 0.000 2.925 1048 V HA 0.816 4.919 4.120 -0.027 0.000 0.311 1048 V C 0.200 176.306 176.094 0.021 0.000 1.104 1048 V CA -0.283 62.076 62.300 0.098 0.000 0.954 1048 V CB 1.633 33.553 31.823 0.163 0.000 1.022 1048 V HN 1.032 nan 8.190 nan 0.000 0.427 1049 G N 1.132 109.917 108.800 -0.024 0.000 3.364 1049 G HA2 0.473 4.417 3.960 -0.027 0.000 0.191 1049 G HA3 0.473 4.417 3.960 -0.027 0.000 0.191 1049 G C 0.609 175.466 174.900 -0.071 0.000 1.352 1049 G CA 0.308 45.380 45.100 -0.046 0.000 0.758 1049 G HN 0.748 nan 8.290 nan 0.000 0.730 1050 I N -1.849 118.669 120.570 -0.085 0.000 2.947 1050 I HA 0.367 4.521 4.170 -0.027 0.000 0.263 1050 I C 2.156 178.190 176.117 -0.139 0.000 1.130 1050 I CA 0.839 62.085 61.300 -0.090 0.000 1.448 1050 I CB 0.039 38.004 38.000 -0.059 0.000 1.222 1050 I HN 0.370 nan 8.210 nan 0.000 0.453 1051 G N 0.819 109.520 108.800 -0.165 0.000 3.181 1051 G HA2 0.530 4.473 3.960 -0.027 0.000 0.219 1051 G HA3 0.530 4.473 3.960 -0.027 0.000 0.219 1051 G C 0.597 175.248 174.900 -0.416 0.000 1.182 1051 G CA 0.490 45.432 45.100 -0.263 0.000 0.791 1051 G HN 0.820 nan 8.290 nan 0.000 0.537 1052 G N -0.369 108.172 108.800 -0.430 0.000 2.247 1052 G HA2 0.328 4.272 3.960 -0.027 0.000 0.229 1052 G HA3 0.328 4.272 3.960 -0.027 0.000 0.229 1052 G C -0.911 173.638 174.900 -0.585 0.000 1.345 1052 G CA -0.474 44.160 45.100 -0.777 0.000 1.100 1052 G HN 0.628 nan 8.290 nan 0.000 0.473 1053 F N 0.244 120.151 119.950 -0.073 0.000 2.593 1053 F HA 0.891 5.402 4.527 -0.026 0.000 0.320 1053 F C 0.188 175.961 175.800 -0.045 0.000 1.060 1053 F CA -1.536 56.433 58.000 -0.051 0.000 0.940 1053 F CB 1.728 40.704 39.000 -0.040 0.000 1.268 1053 F HN 0.780 nan 8.300 nan 0.000 0.475 1054 I N -1.028 119.649 120.570 0.178 0.000 2.686 1054 I HA 0.606 4.759 4.170 -0.027 0.000 0.295 1054 I C -1.366 174.790 176.117 0.066 0.000 1.114 1054 I CA -1.147 60.209 61.300 0.095 0.000 1.038 1054 I CB 2.621 40.644 38.000 0.038 0.000 1.238 1054 I HN 0.539 nan 8.210 nan 0.000 0.420 1055 K N 4.909 125.337 120.400 0.045 0.000 2.218 1055 K HA 0.659 4.963 4.320 -0.027 0.000 0.276 1055 K C -0.588 176.018 176.600 0.010 0.000 1.022 1055 K CA -0.687 55.617 56.287 0.029 0.000 0.946 1055 K CB 1.996 34.513 32.500 0.028 0.000 1.000 1055 K HN 0.619 nan 8.250 nan 0.000 0.468 1056 V N -0.667 119.252 119.914 0.008 0.000 3.087 1056 V HA 0.477 4.581 4.120 -0.027 0.000 0.306 1056 V C -1.115 174.958 176.094 -0.035 0.000 1.187 1056 V CA -1.357 60.929 62.300 -0.022 0.000 0.999 1056 V CB 1.937 33.758 31.823 -0.003 0.000 1.049 1056 V HN 0.710 nan 8.190 nan 0.000 0.431 1057 R N 2.430 122.844 120.500 -0.144 0.000 2.234 1057 R HA 0.395 4.719 4.340 -0.027 0.000 0.324 1057 R C -0.320 175.965 176.300 -0.025 0.000 1.054 1057 R CA -0.353 55.577 56.100 -0.283 0.000 0.912 1057 R CB 1.325 30.960 30.300 -1.109 0.000 1.030 1057 R HN 0.898 nan 8.270 nan 0.000 0.455 1058 Q N 4.313 124.169 119.800 0.092 0.000 2.566 1058 Q HA 0.104 4.428 4.340 -0.027 0.000 0.221 1058 Q C -1.122 174.958 176.000 0.132 0.000 1.195 1058 Q CA -0.424 55.457 55.803 0.131 0.000 0.967 1058 Q CB 0.254 29.058 28.738 0.109 0.000 1.337 1058 Q HN 0.442 nan 8.270 nan 0.000 0.553 1059 Y N 1.582 121.956 120.300 0.124 0.000 2.346 1059 Y HA 0.219 4.753 4.550 -0.027 0.000 0.330 1059 Y C 0.013 175.961 175.900 0.081 0.000 1.178 1059 Y CA -0.269 57.909 58.100 0.130 0.000 1.331 1059 Y CB 0.807 39.313 38.460 0.076 0.000 1.253 1059 Y HN 0.540 nan 8.280 nan 0.000 0.529 1060 D N 0.263 120.792 120.400 0.214 0.000 2.423 1060 D HA 0.323 4.946 4.640 -0.027 0.000 0.235 1060 D C -0.516 175.854 176.300 0.118 0.000 1.011 1060 D CA -0.419 53.661 54.000 0.134 0.000 0.963 1060 D CB 1.088 41.943 40.800 0.091 0.000 1.349 1060 D HN 0.396 nan 8.370 nan 0.000 0.508 1061 Q N -0.484 119.367 119.800 0.084 0.000 2.406 1061 Q HA -0.163 4.161 4.340 -0.027 0.000 0.236 1061 Q C -0.255 175.784 176.000 0.064 0.000 0.799 1061 Q CA 0.666 56.510 55.803 0.068 0.000 1.286 1061 Q CB -1.581 27.195 28.738 0.064 0.000 1.615 1061 Q HN 0.495 nan 8.270 nan 0.000 0.621 1062 I N 1.490 122.101 120.570 0.069 0.000 2.618 1062 I HA 0.064 4.218 4.170 -0.027 0.000 0.284 1062 I C 1.008 177.138 176.117 0.022 0.000 1.146 1062 I CA -0.366 60.958 61.300 0.040 0.000 1.425 1062 I CB -0.074 37.937 38.000 0.018 0.000 1.383 1062 I HN 0.136 nan 8.210 nan 0.000 0.562 1063 L N 8.484 129.715 121.223 0.013 0.000 2.334 1063 L HA 0.577 4.900 4.340 -0.027 0.000 0.277 1063 L C -0.495 176.374 176.870 -0.001 0.000 1.075 1063 L CA 0.249 55.096 54.840 0.012 0.000 0.804 1063 L CB 0.783 42.851 42.059 0.015 0.000 1.174 1063 L HN 0.409 nan 8.230 nan 0.000 0.438 1064 I N 3.877 124.450 120.570 0.005 0.000 2.619 1064 I HA 0.334 4.488 4.170 -0.027 0.000 0.292 1064 I C -0.737 175.386 176.117 0.010 0.000 1.100 1064 I CA -0.620 60.678 61.300 -0.003 0.000 1.043 1064 I CB 2.172 40.165 38.000 -0.011 0.000 1.239 1064 I HN 0.586 nan 8.210 nan 0.000 0.420 1065 E N 6.539 126.739 120.200 0.000 0.000 2.055 1065 E HA 0.474 4.808 4.350 -0.027 0.000 0.274 1065 E C -0.987 175.606 176.600 -0.012 0.000 0.949 1065 E CA -0.434 55.968 56.400 0.002 0.000 0.775 1065 E CB 1.786 31.481 29.700 -0.009 0.000 1.097 1065 E HN 0.392 nan 8.360 nan 0.000 0.404 1066 I N 2.257 122.830 120.570 0.005 0.000 2.330 1066 I HA 0.072 4.226 4.170 -0.027 0.000 0.289 1066 I C 0.737 176.827 176.117 -0.046 0.000 1.001 1066 I CA -0.510 60.786 61.300 -0.006 0.000 1.193 1066 I CB 1.343 39.363 38.000 0.033 0.000 1.345 1066 I HN 0.724 nan 8.210 nan 0.000 0.461 1067 C N 5.499 124.759 119.300 -0.067 0.000 4.233 1067 C HA -0.207 4.237 4.460 -0.027 0.000 0.292 1067 C C 1.262 176.099 174.990 -0.256 0.000 1.469 1067 C CA 0.838 59.806 59.018 -0.085 0.000 2.013 1067 C CB -2.244 25.492 27.740 -0.005 0.000 1.282 1067 C HN 1.353 nan 8.230 nan 0.000 0.796 1068 G N 0.140 108.773 108.800 -0.277 0.000 2.215 1068 G HA2 -0.045 3.899 3.960 -0.027 0.000 0.198 1068 G HA3 -0.045 3.899 3.960 -0.027 0.000 0.198 1068 G C -0.405 174.195 174.900 -0.500 0.000 1.047 1068 G CA 0.297 45.203 45.100 -0.323 0.000 0.747 1068 G HN 1.167 nan 8.290 nan 0.000 0.495 1069 H N -0.830 118.263 119.070 0.039 0.000 2.980 1069 H HA 0.536 5.076 4.556 -0.027 0.000 0.367 1069 H C -0.142 175.199 175.328 0.021 0.000 1.206 1069 H CA -0.561 55.504 56.048 0.028 0.000 1.126 1069 H CB 1.508 31.282 29.762 0.020 0.000 1.838 1069 H HN 0.252 nan 8.280 nan 0.000 0.552 1070 K N 0.589 121.080 120.400 0.152 0.000 2.166 1070 K HA 0.853 5.157 4.320 -0.027 0.000 0.245 1070 K C -0.812 175.834 176.600 0.077 0.000 0.967 1070 K CA -0.936 55.403 56.287 0.086 0.000 0.863 1070 K CB 2.269 34.806 32.500 0.061 0.000 1.107 1070 K HN 0.689 nan 8.250 nan 0.000 0.436 1071 A N 2.021 124.875 122.820 0.056 0.000 2.547 1071 A HA 0.460 4.764 4.320 -0.027 0.000 0.298 1071 A C -1.393 176.214 177.584 0.037 0.000 1.062 1071 A CA -0.689 51.376 52.037 0.048 0.000 0.748 1071 A CB 0.719 19.748 19.000 0.048 0.000 1.288 1071 A HN 0.619 nan 8.150 nan 0.000 0.396 1072 I N 1.866 122.459 120.570 0.039 0.000 2.441 1072 I HA 0.746 4.900 4.170 -0.027 0.000 0.295 1072 I C 0.778 176.919 176.117 0.039 0.000 0.994 1072 I CA -0.059 61.263 61.300 0.036 0.000 1.144 1072 I CB 2.172 40.195 38.000 0.038 0.000 1.314 1072 I HN 1.001 nan 8.210 nan 0.000 0.445 1073 G N 3.340 112.163 108.800 0.038 0.000 2.428 1073 G HA2 0.294 4.238 3.960 -0.027 0.000 0.305 1073 G HA3 0.294 4.238 3.960 -0.027 0.000 0.305 1073 G C -1.412 173.516 174.900 0.047 0.000 1.260 1073 G CA -0.417 44.708 45.100 0.041 0.000 0.853 1073 G HN 0.345 nan 8.290 nan 0.000 0.480 1074 T N 0.359 114.942 114.554 0.047 0.000 2.799 1074 T HA 0.604 4.938 4.350 -0.027 0.000 0.286 1074 T C -0.303 174.429 174.700 0.053 0.000 0.973 1074 T CA -0.147 61.991 62.100 0.064 0.000 1.035 1074 T CB 1.411 70.316 68.868 0.061 0.000 0.932 1074 T HN 0.508 nan 8.240 nan 0.000 0.469 1075 V N 4.584 124.545 119.914 0.078 0.000 2.769 1075 V HA 0.599 4.703 4.120 -0.027 0.000 0.312 1075 V C -0.492 175.666 176.094 0.106 0.000 1.061 1075 V CA -0.955 61.375 62.300 0.049 0.000 0.931 1075 V CB 1.969 33.788 31.823 -0.007 0.000 1.010 1075 V HN 0.698 nan 8.190 nan 0.000 0.433 1076 L N 3.294 124.555 121.223 0.063 0.000 2.342 1076 L HA 0.817 5.141 4.340 -0.027 0.000 0.271 1076 L C -1.068 175.822 176.870 0.032 0.000 1.008 1076 L CA -0.974 53.917 54.840 0.084 0.000 0.818 1076 L CB 2.098 44.185 42.059 0.046 0.000 1.296 1076 L HN 0.303 nan 8.230 nan 0.000 0.427 1077 V N 1.008 120.948 119.914 0.043 0.000 2.483 1077 V HA 0.911 5.015 4.120 -0.027 0.000 0.297 1077 V C 0.202 176.265 176.094 -0.051 0.000 1.027 1077 V CA -0.195 62.088 62.300 -0.029 0.000 0.855 1077 V CB 1.276 33.063 31.823 -0.061 0.000 0.995 1077 V HN 1.015 nan 8.190 nan 0.000 0.424 1078 G N 4.707 113.476 108.800 -0.052 0.000 2.650 1078 G HA2 0.597 4.541 3.960 -0.027 0.000 0.310 1078 G HA3 0.597 4.541 3.960 -0.027 0.000 0.310 1078 G C -2.902 171.975 174.900 -0.040 0.000 1.270 1078 G CA -0.589 44.483 45.100 -0.047 0.000 0.810 1078 G HN 0.391 nan 8.290 nan 0.000 0.493 1079 P HA 0.188 nan 4.420 nan 0.000 0.253 1079 P C 0.453 177.741 177.300 -0.020 0.000 1.459 1079 P CA 0.142 63.229 63.100 -0.021 0.000 0.908 1079 P CB 0.177 31.869 31.700 -0.012 0.000 1.470 1080 T N 2.054 116.593 114.554 -0.025 0.000 2.884 1080 T HA 0.192 4.526 4.350 -0.027 0.000 0.298 1080 T C -1.335 173.349 174.700 -0.026 0.000 0.998 1080 T CA -1.657 60.428 62.100 -0.025 0.000 1.124 1080 T CB 0.489 69.339 68.868 -0.030 0.000 0.931 1080 T HN 0.001 nan 8.240 nan 0.000 0.531 1081 P HA 0.133 nan 4.420 nan 0.000 0.236 1081 P C -0.233 177.051 177.300 -0.026 0.000 1.177 1081 P CA 0.252 63.340 63.100 -0.020 0.000 0.773 1081 P CB 0.243 31.935 31.700 -0.014 0.000 0.878 1082 V N 0.661 120.556 119.914 -0.032 0.000 2.789 1082 V HA 0.289 4.392 4.120 -0.027 0.000 0.311 1082 V C -0.125 175.941 176.094 -0.046 0.000 1.073 1082 V CA -1.037 61.240 62.300 -0.038 0.000 0.921 1082 V CB 1.993 33.792 31.823 -0.040 0.000 1.009 1082 V HN -0.099 nan 8.190 nan 0.000 0.426 1083 N N 3.532 122.201 118.700 -0.051 0.000 2.497 1083 N HA 0.369 5.093 4.740 -0.027 0.000 0.271 1083 N C -0.899 174.570 175.510 -0.069 0.000 1.142 1083 N CA -0.243 52.771 53.050 -0.060 0.000 0.965 1083 N CB 1.224 39.674 38.487 -0.062 0.000 1.077 1083 N HN 0.384 nan 8.380 nan 0.000 0.462 1084 I N 3.778 124.305 120.570 -0.072 0.000 2.382 1084 I HA 0.284 4.438 4.170 -0.027 0.000 0.286 1084 I C -0.056 176.003 176.117 -0.096 0.000 1.002 1084 I CA -0.731 60.519 61.300 -0.085 0.000 1.135 1084 I CB 1.166 39.122 38.000 -0.072 0.000 1.288 1084 I HN 0.246 nan 8.210 nan 0.000 0.448 1085 I N 6.145 126.639 120.570 -0.128 0.000 2.294 1085 I HA 0.284 4.438 4.170 -0.027 0.000 0.295 1085 I C 1.082 177.102 176.117 -0.162 0.000 1.098 1085 I CA 0.027 61.238 61.300 -0.149 0.000 1.277 1085 I CB 0.220 38.096 38.000 -0.206 0.000 1.434 1085 I HN 0.540 nan 8.210 nan 0.000 0.498 1086 G N 5.790 114.517 108.800 -0.122 0.000 2.525 1086 G HA2 0.272 4.216 3.960 -0.027 0.000 0.287 1086 G HA3 0.272 4.216 3.960 -0.027 0.000 0.287 1086 G C 0.865 175.689 174.900 -0.126 0.000 1.350 1086 G CA -0.489 44.544 45.100 -0.113 0.000 1.039 1086 G HN 0.556 nan 8.290 nan 0.000 0.513 1087 R N -0.008 120.425 120.500 -0.112 0.000 2.189 1087 R HA -0.073 4.250 4.340 -0.027 0.000 0.218 1087 R C 2.396 178.611 176.300 -0.141 0.000 1.074 1087 R CA 1.043 57.064 56.100 -0.132 0.000 0.991 1087 R CB -0.086 30.149 30.300 -0.109 0.000 0.883 1087 R HN 0.728 nan 8.270 nan 0.000 0.457 1088 N N 0.905 119.549 118.700 -0.093 0.000 2.142 1088 N HA -0.168 4.556 4.740 -0.027 0.000 0.186 1088 N C 1.684 177.147 175.510 -0.079 0.000 1.023 1088 N CA 1.218 54.226 53.050 -0.070 0.000 0.852 1088 N CB -0.232 38.242 38.487 -0.022 0.000 0.998 1088 N HN 0.220 nan 8.380 nan 0.000 0.424 1089 L N 0.420 121.602 121.223 -0.069 0.000 2.162 1089 L HA 0.104 4.428 4.340 -0.027 0.000 0.205 1089 L C 2.651 179.497 176.870 -0.039 0.000 1.086 1089 L CA 0.235 55.048 54.840 -0.046 0.000 0.778 1089 L CB -0.347 41.691 42.059 -0.035 0.000 0.928 1089 L HN 0.057 nan 8.230 nan 0.000 0.446 1090 L N 0.210 121.384 121.223 -0.082 0.000 2.081 1090 L HA -0.230 4.094 4.340 -0.027 0.000 0.212 1090 L C 2.849 179.709 176.870 -0.017 0.000 1.080 1090 L CA 2.085 56.916 54.840 -0.015 0.000 0.754 1090 L CB -0.947 41.011 42.059 -0.169 0.000 0.893 1090 L HN 0.489 nan 8.230 nan 0.000 0.433 1091 T N -3.837 110.552 114.554 -0.276 0.000 2.915 1091 T HA -0.233 4.101 4.350 -0.027 0.000 0.269 1091 T C 1.694 176.147 174.700 -0.412 0.000 1.071 1091 T CA 0.974 62.688 62.100 -0.643 0.000 1.132 1091 T CB -0.203 67.857 68.868 -1.347 0.000 0.878 1091 T HN 0.391 nan 8.240 nan 0.000 0.479 1092 Q N 0.033 119.727 119.800 -0.177 0.000 2.432 1092 Q HA 0.293 4.617 4.340 -0.027 0.000 0.205 1092 Q C 1.529 177.517 176.000 -0.019 0.000 0.945 1092 Q CA 0.605 56.385 55.803 -0.040 0.000 0.924 1092 Q CB -0.008 28.734 28.738 0.006 0.000 1.016 1092 Q HN 0.620 nan 8.270 nan 0.000 0.503 1093 I N -1.187 119.368 120.570 -0.025 0.000 4.025 1093 I HA 0.196 4.350 4.170 -0.027 0.000 0.336 1093 I C 0.656 176.585 176.117 -0.313 0.000 1.390 1093 I CA -0.035 61.196 61.300 -0.114 0.000 1.099 1093 I CB 0.927 38.948 38.000 0.035 0.000 1.049 1093 I HN 0.117 nan 8.210 nan 0.000 0.394 1094 G N 1.726 110.429 108.800 -0.162 0.000 2.225 1094 G HA2 -0.290 3.654 3.960 -0.027 0.000 0.264 1094 G HA3 -0.290 3.654 3.960 -0.027 0.000 0.264 1094 G C -0.048 174.760 174.900 -0.153 0.000 1.060 1094 G CA -0.336 44.686 45.100 -0.130 0.000 0.833 1094 G HN 0.244 nan 8.290 nan 0.000 0.498 1095 F N 1.163 121.107 119.950 -0.010 0.000 2.443 1095 F HA 0.583 5.094 4.527 -0.027 0.000 0.353 1095 F C 1.260 177.064 175.800 0.006 0.000 1.101 1095 F CA 0.643 58.663 58.000 0.034 0.000 1.226 1095 F CB 1.439 40.412 39.000 -0.045 0.000 1.140 1095 F HN 0.294 nan 8.300 nan 0.000 0.557 1096 T N 1.112 115.797 114.554 0.219 0.000 2.901 1096 T HA 0.764 5.098 4.350 -0.027 0.000 0.293 1096 T C -0.893 173.890 174.700 0.138 0.000 1.084 1096 T CA -1.036 61.148 62.100 0.141 0.000 1.008 1096 T CB 1.395 70.330 68.868 0.113 0.000 1.170 1096 T HN 0.435 nan 8.240 nan 0.000 0.509 1097 L N 1.632 122.922 121.223 0.113 0.000 2.334 1097 L HA 0.674 4.998 4.340 -0.027 0.000 0.275 1097 L C -0.222 176.694 176.870 0.076 0.000 1.036 1097 L CA -0.845 54.073 54.840 0.130 0.000 0.807 1097 L CB 1.554 43.707 42.059 0.157 0.000 1.231 1097 L HN 0.719 nan 8.230 nan 0.000 0.438 1098 N N 0.335 119.019 118.700 -0.027 0.000 2.697 1098 N HA 0.606 5.330 4.740 -0.027 0.000 0.272 1098 N C -1.240 173.876 175.510 -0.657 0.000 1.381 1098 N CA -0.562 52.380 53.050 -0.180 0.000 0.797 1098 N CB 1.359 39.815 38.487 -0.052 0.000 1.523 1098 N HN 0.178 nan 8.380 nan 0.000 0.518 1099 F N 0.000 119.655 119.950 -0.491 0.000 2.286 1099 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 1099 F CA 0.000 57.591 58.000 -0.681 0.000 1.383 1099 F CB 0.000 38.644 39.000 -0.594 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574