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 1k9m_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.827 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 I N -1.666 118.802 120.570 -0.171 0.000 3.110 2 I HA 0.831 5.001 4.170 0.000 0.000 0.314 2 I C 0.099 176.075 176.117 -0.235 0.000 1.020 2 I CA -0.574 60.581 61.300 -0.242 0.000 1.169 2 I CB 1.608 39.373 38.000 -0.391 0.000 1.437 2 I HN 0.365 nan 8.210 nan 0.000 0.595 3 S N 0.180 115.734 115.700 -0.242 0.000 2.599 3 S HA 0.494 4.964 4.470 0.000 0.000 0.287 3 S C -1.161 173.309 174.600 -0.217 0.000 1.105 3 S CA -0.457 57.631 58.200 -0.186 0.000 0.899 3 S CB 1.194 64.354 63.200 -0.066 0.000 1.100 3 S HN 0.450 nan 8.310 nan 0.000 0.482 4 Y N 2.149 122.430 120.300 -0.032 0.000 2.650 4 Y HA 0.025 4.575 4.550 0.000 0.000 0.331 4 Y C 1.916 177.798 175.900 -0.029 0.000 1.165 4 Y CA 0.028 58.122 58.100 -0.009 0.000 1.473 4 Y CB 0.210 38.671 38.460 0.001 0.000 1.224 4 Y HN 0.768 nan 8.280 nan 0.000 0.533 5 S N 0.609 116.362 115.700 0.090 0.000 2.603 5 S HA 0.184 4.654 4.470 0.000 0.000 0.220 5 S C 0.221 174.795 174.600 -0.044 0.000 0.967 5 S CA -0.165 58.052 58.200 0.028 0.000 0.920 5 S CB -0.265 62.976 63.200 0.069 0.000 0.773 5 S HN 0.270 nan 8.310 nan 0.000 0.529 6 V N 1.462 121.330 119.914 -0.076 0.000 2.823 6 V HA 0.380 4.500 4.120 0.000 0.000 0.312 6 V C -0.454 175.601 176.094 -0.065 0.000 1.072 6 V CA -1.111 61.092 62.300 -0.161 0.000 0.937 6 V CB 2.090 33.657 31.823 -0.426 0.000 1.013 6 V HN 0.294 nan 8.190 nan 0.000 0.430 7 E N 2.173 122.335 120.200 -0.063 0.000 2.313 7 E HA 0.610 4.960 4.350 0.000 0.000 0.276 7 E C -0.329 176.234 176.600 -0.061 0.000 1.031 7 E CA -0.256 56.115 56.400 -0.048 0.000 0.857 7 E CB 1.523 31.202 29.700 -0.036 0.000 1.040 7 E HN 0.810 nan 8.360 nan 0.000 0.408 8 A N 3.346 126.122 122.820 -0.074 0.000 2.353 8 A HA 0.162 4.482 4.320 0.000 0.000 0.299 8 A C -0.818 176.727 177.584 -0.065 0.000 1.089 8 A CA -0.828 51.159 52.037 -0.083 0.000 0.736 8 A CB 1.110 20.027 19.000 -0.139 0.000 1.195 8 A HN 0.618 nan 8.150 nan 0.000 0.447 9 D N 5.013 125.388 120.400 -0.041 0.000 2.346 9 D HA 0.121 4.761 4.640 0.000 0.000 0.260 9 D C -1.161 175.134 176.300 -0.009 0.000 1.252 9 D CA -1.392 52.597 54.000 -0.018 0.000 0.895 9 D CB 1.277 42.076 40.800 -0.002 0.000 1.097 9 D HN 0.281 nan 8.370 nan 0.000 0.489 10 P HA -0.160 nan 4.420 nan 0.000 0.218 10 P C 0.590 177.951 177.300 0.101 0.000 1.146 10 P CA 0.891 64.004 63.100 0.023 0.000 0.813 10 P CB 0.522 32.230 31.700 0.014 0.000 0.778 11 D N -0.417 120.040 120.400 0.095 0.000 2.277 11 D HA -0.037 4.603 4.640 0.000 0.000 0.208 11 D C 1.361 177.817 176.300 0.260 0.000 0.962 11 D CA 1.574 55.657 54.000 0.138 0.000 0.865 11 D CB -0.091 40.749 40.800 0.066 0.000 0.939 11 D HN 0.352 nan 8.370 nan 0.000 0.510 12 T N -2.937 111.737 114.554 0.200 0.000 3.393 12 T HA 0.276 4.626 4.350 0.000 0.000 0.298 12 T C 0.187 174.871 174.700 -0.027 0.000 1.004 12 T CA -0.470 61.755 62.100 0.209 0.000 0.956 12 T CB 0.668 69.600 68.868 0.107 0.000 1.182 12 T HN -0.280 nan 8.240 nan 0.000 0.497 13 T N 1.676 116.158 114.554 -0.120 0.000 2.933 13 T HA 0.745 5.095 4.350 0.000 0.000 0.305 13 T C -1.433 173.065 174.700 -0.335 0.000 1.092 13 T CA -0.471 61.478 62.100 -0.252 0.000 1.008 13 T CB 1.764 70.553 68.868 -0.130 0.000 1.102 13 T HN 0.519 nan 8.240 nan 0.000 0.469 14 A N 3.281 125.887 122.820 -0.357 0.000 2.355 14 A HA 0.853 5.173 4.320 0.000 0.000 0.317 14 A C -0.554 176.937 177.584 -0.155 0.000 1.094 14 A CA -0.737 51.146 52.037 -0.257 0.000 0.764 14 A CB 1.085 19.902 19.000 -0.304 0.000 1.230 14 A HN 0.734 nan 8.150 nan 0.000 0.448 15 K N 0.211 120.540 120.400 -0.118 0.000 2.306 15 K HA 0.904 5.224 4.320 0.000 0.000 0.236 15 K C -0.618 176.008 176.600 0.044 0.000 1.013 15 K CA -0.587 55.651 56.287 -0.083 0.000 0.857 15 K CB 2.496 34.806 32.500 -0.317 0.000 1.214 15 K HN 1.121 nan 8.250 nan 0.000 0.449 16 A N 1.086 124.010 122.820 0.175 0.000 2.583 16 A HA 0.657 4.977 4.320 0.000 0.000 0.292 16 A C -1.681 175.989 177.584 0.143 0.000 1.045 16 A CA -0.745 51.374 52.037 0.136 0.000 0.672 16 A CB 1.285 20.316 19.000 0.052 0.000 1.283 16 A HN 0.580 nan 8.150 nan 0.000 0.419 17 M N 0.916 120.542 119.600 0.044 0.000 2.578 17 M HA 0.513 4.993 4.480 0.000 0.000 0.276 17 M C -1.662 174.595 176.300 -0.071 0.000 1.245 17 M CA -0.328 54.943 55.300 -0.047 0.000 0.871 17 M CB 2.347 34.883 32.600 -0.107 0.000 1.722 17 M HN 0.619 nan 8.290 nan 0.000 0.473 18 L N 1.523 122.684 121.223 -0.104 0.000 2.333 18 L HA 0.704 5.044 4.340 0.000 0.000 0.269 18 L C -0.596 176.227 176.870 -0.077 0.000 1.010 18 L CA -1.073 53.710 54.840 -0.095 0.000 0.818 18 L CB 1.803 43.781 42.059 -0.136 0.000 1.306 18 L HN 0.549 nan 8.230 nan 0.000 0.430 19 R N 1.518 121.983 120.500 -0.057 0.000 2.561 19 R HA 0.265 4.605 4.340 0.000 0.000 0.297 19 R C -0.597 175.680 176.300 -0.039 0.000 0.969 19 R CA -0.771 55.298 56.100 -0.052 0.000 0.879 19 R CB 1.722 31.993 30.300 -0.048 0.000 1.178 19 R HN 0.652 nan 8.270 nan 0.000 0.445 20 E N 1.668 121.843 120.200 -0.040 0.000 2.199 20 E HA -0.247 4.103 4.350 0.000 0.000 0.208 20 E C -0.398 176.190 176.600 -0.021 0.000 1.310 20 E CA 0.697 57.076 56.400 -0.034 0.000 0.709 20 E CB -0.455 29.226 29.700 -0.033 0.000 1.127 20 E HN 0.149 nan 8.360 nan 0.000 0.354 21 R N 1.147 121.640 120.500 -0.012 0.000 2.347 21 R HA 0.118 4.458 4.340 0.000 0.000 0.304 21 R C 0.441 176.748 176.300 0.011 0.000 1.072 21 R CA 0.044 56.147 56.100 0.005 0.000 0.980 21 R CB 0.470 30.781 30.300 0.018 0.000 0.986 21 R HN 0.329 nan 8.270 nan 0.000 0.448 22 Q N 4.445 124.252 119.800 0.011 0.000 2.534 22 Q HA 0.246 4.586 4.340 0.000 0.000 0.223 22 Q C 0.164 176.176 176.000 0.020 0.000 1.239 22 Q CA 0.170 55.977 55.803 0.006 0.000 0.936 22 Q CB 0.242 28.982 28.738 0.003 0.000 1.457 22 Q HN 0.477 nan 8.270 nan 0.000 0.547 23 M N -1.982 117.634 119.600 0.027 0.000 2.721 23 M HA 0.455 4.935 4.480 0.000 0.000 0.271 23 M C -0.575 175.733 176.300 0.014 0.000 1.259 23 M CA -1.132 54.193 55.300 0.042 0.000 0.835 23 M CB 1.673 34.331 32.600 0.097 0.000 1.689 23 M HN 0.072 nan 8.290 nan 0.000 0.470 24 S N 0.678 116.351 115.700 -0.045 0.000 2.546 24 S HA 0.089 4.559 4.470 0.000 0.000 0.290 24 S C 0.369 174.933 174.600 -0.059 0.000 1.262 24 S CA -0.317 57.764 58.200 -0.199 0.000 1.083 24 S CB -0.101 62.670 63.200 -0.715 0.000 0.859 24 S HN 0.647 nan 8.310 nan 0.000 0.495 25 F N 5.721 125.552 119.950 -0.198 0.000 2.186 25 F HA 0.081 4.608 4.527 0.000 0.000 0.299 25 F C 1.849 177.536 175.800 -0.187 0.000 1.090 25 F CA 1.474 59.387 58.000 -0.144 0.000 1.307 25 F CB -0.368 38.544 39.000 -0.146 0.000 1.019 25 F HN 0.685 nan 8.300 nan 0.000 0.489 26 K N -0.711 119.427 120.400 -0.438 0.000 2.097 26 K HA -0.177 4.143 4.320 0.000 0.000 0.206 26 K C 1.937 178.306 176.600 -0.384 0.000 1.049 26 K CA 1.848 57.775 56.287 -0.601 0.000 0.933 26 K CB -0.522 31.538 32.500 -0.733 0.000 0.717 26 K HN 0.501 nan 8.250 nan 0.000 0.442 27 H N -0.370 118.488 119.070 -0.354 0.000 2.428 27 H HA 0.006 4.562 4.556 0.000 0.000 0.296 27 H C 2.220 177.391 175.328 -0.262 0.000 1.062 27 H CA 0.639 56.498 56.048 -0.314 0.000 1.350 27 H CB 0.315 30.015 29.762 -0.105 0.000 1.403 27 H HN 0.097 nan 8.280 nan 0.000 0.533 28 S N 0.909 116.571 115.700 -0.064 0.000 2.356 28 S HA -0.137 4.333 4.470 0.000 0.000 0.223 28 S C 1.890 176.393 174.600 -0.161 0.000 1.032 28 S CA 1.099 59.277 58.200 -0.036 0.000 1.005 28 S CB -0.052 63.263 63.200 0.192 0.000 0.867 28 S HN 0.402 nan 8.310 nan 0.000 0.449 29 K N 1.738 121.952 120.400 -0.309 0.000 2.044 29 K HA -0.108 4.212 4.320 0.000 0.000 0.210 29 K C 2.460 178.923 176.600 -0.229 0.000 1.049 29 K CA 1.391 57.496 56.287 -0.303 0.000 0.927 29 K CB -0.453 31.810 32.500 -0.394 0.000 0.713 29 K HN 0.346 nan 8.250 nan 0.000 0.443 30 A N 1.612 124.287 122.820 -0.242 0.000 1.883 30 A HA -0.168 4.152 4.320 0.000 0.000 0.217 30 A C 2.206 179.696 177.584 -0.156 0.000 1.186 30 A CA 1.463 53.387 52.037 -0.187 0.000 0.624 30 A CB -0.672 18.205 19.000 -0.204 0.000 0.822 30 A HN 0.201 nan 8.150 nan 0.000 0.444 31 I N -0.330 120.098 120.570 -0.236 0.000 2.179 31 I HA -0.275 3.895 4.170 0.000 0.000 0.242 31 I C 3.004 178.934 176.117 -0.312 0.000 1.088 31 I CA 1.038 62.137 61.300 -0.334 0.000 1.357 31 I CB -0.421 37.137 38.000 -0.737 0.000 1.051 31 I HN 0.366 nan 8.210 nan 0.000 0.409 32 A N 0.914 123.570 122.820 -0.273 0.000 1.883 32 A HA -0.276 4.044 4.320 0.000 0.000 0.217 32 A C 2.456 179.991 177.584 -0.081 0.000 1.186 32 A CA 2.006 54.015 52.037 -0.047 0.000 0.624 32 A CB -0.762 18.271 19.000 0.055 0.000 0.822 32 A HN 0.371 nan 8.150 nan 0.000 0.444 33 R N -0.443 119.988 120.500 -0.116 0.000 2.103 33 R HA -0.243 4.097 4.340 0.000 0.000 0.242 33 R C 2.118 178.344 176.300 -0.123 0.000 1.142 33 R CA 2.118 58.146 56.100 -0.119 0.000 0.960 33 R CB -0.249 29.962 30.300 -0.147 0.000 0.858 33 R HN 0.549 nan 8.270 nan 0.000 0.439 34 E N 0.909 121.030 120.200 -0.132 0.000 2.072 34 E HA -0.144 4.206 4.350 0.000 0.000 0.191 34 E C 1.843 178.305 176.600 -0.230 0.000 0.985 34 E CA 1.688 57.986 56.400 -0.170 0.000 0.801 34 E CB -0.202 29.422 29.700 -0.127 0.000 0.750 34 E HN 0.651 nan 8.360 nan 0.000 0.452 35 I N -1.724 118.743 120.570 -0.173 0.000 3.684 35 I HA 0.138 4.308 4.170 0.000 0.000 0.304 35 I C 0.894 176.964 176.117 -0.078 0.000 1.278 35 I CA -0.176 61.037 61.300 -0.145 0.000 1.272 35 I CB -0.201 37.776 38.000 -0.037 0.000 1.029 35 I HN -0.151 nan 8.210 nan 0.000 0.458 36 K N 2.136 122.496 120.400 -0.067 0.000 2.436 36 K HA 0.249 4.569 4.320 0.000 0.000 0.275 36 K C 1.235 177.809 176.600 -0.044 0.000 0.999 36 K CA 1.150 57.414 56.287 -0.039 0.000 0.980 36 K CB 0.362 32.840 32.500 -0.036 0.000 0.919 36 K HN 0.463 nan 8.250 nan 0.000 0.484 37 G N 2.670 111.457 108.800 -0.021 0.000 2.253 37 G HA2 -0.282 3.678 3.960 0.000 0.000 0.251 37 G HA3 -0.282 3.678 3.960 0.000 0.000 0.251 37 G C -0.035 174.848 174.900 -0.028 0.000 0.998 37 G CA 0.354 45.441 45.100 -0.022 0.000 0.621 37 G HN 0.604 nan 8.290 nan 0.000 0.524 38 K N 0.481 120.858 120.400 -0.038 0.000 2.120 38 K HA 0.492 4.812 4.320 0.000 0.000 0.245 38 K C 0.199 176.793 176.600 -0.011 0.000 1.024 38 K CA 0.014 56.279 56.287 -0.037 0.000 0.906 38 K CB 0.474 32.935 32.500 -0.064 0.000 1.051 38 K HN 0.069 nan 8.250 nan 0.000 0.491 39 T N 0.936 115.488 114.554 -0.003 0.000 2.856 39 T HA 0.155 4.505 4.350 0.000 0.000 0.292 39 T C 1.282 175.995 174.700 0.022 0.000 0.980 39 T CA -0.107 61.999 62.100 0.010 0.000 1.091 39 T CB 1.386 70.262 68.868 0.014 0.000 0.936 39 T HN 0.655 nan 8.240 nan 0.000 0.503 40 A N 3.752 126.587 122.820 0.024 0.000 1.940 40 A HA -0.111 4.209 4.320 0.000 0.000 0.221 40 A C 2.412 180.025 177.584 0.048 0.000 1.190 40 A CA 2.462 54.521 52.037 0.036 0.000 0.647 40 A CB -1.316 17.701 19.000 0.028 0.000 0.821 40 A HN 0.932 nan 8.150 nan 0.000 0.457 41 G N -0.869 107.956 108.800 0.042 0.000 2.408 41 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 41 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 41 G C 1.408 176.341 174.900 0.056 0.000 1.150 41 G CA 0.946 46.075 45.100 0.047 0.000 0.776 41 G HN 0.700 nan 8.290 nan 0.000 0.542 42 E N 0.710 120.939 120.200 0.048 0.000 2.051 42 E HA -0.038 4.312 4.350 0.000 0.000 0.192 42 E C 2.946 179.599 176.600 0.089 0.000 0.991 42 E CA 0.768 57.201 56.400 0.055 0.000 0.799 42 E CB -0.228 29.486 29.700 0.024 0.000 0.748 42 E HN 0.388 nan 8.360 nan 0.000 0.449 43 A N 1.234 124.102 122.820 0.079 0.000 1.908 43 A HA -0.176 4.144 4.320 0.000 0.000 0.218 43 A C 2.551 180.238 177.584 0.172 0.000 1.181 43 A CA 1.432 53.542 52.037 0.122 0.000 0.627 43 A CB -0.788 18.270 19.000 0.097 0.000 0.818 43 A HN 0.119 nan 8.150 nan 0.000 0.445 44 V N 0.631 120.618 119.914 0.123 0.000 2.261 44 V HA -0.254 3.866 4.120 0.000 0.000 0.246 44 V C 2.223 178.380 176.094 0.104 0.000 1.047 44 V CA 2.272 64.637 62.300 0.108 0.000 1.015 44 V CB -0.864 31.006 31.823 0.079 0.000 0.642 44 V HN 0.510 nan 8.190 nan 0.000 0.446 45 D N -1.021 119.440 120.400 0.101 0.000 2.123 45 D HA -0.218 4.422 4.640 0.000 0.000 0.196 45 D C 1.937 178.303 176.300 0.110 0.000 0.992 45 D CA 1.790 55.843 54.000 0.088 0.000 0.833 45 D CB -0.319 40.530 40.800 0.082 0.000 0.954 45 D HN 0.575 nan 8.370 nan 0.000 0.455 46 Y N 1.750 122.065 120.300 0.024 0.000 2.070 46 Y HA -0.206 4.344 4.550 0.000 0.000 0.280 46 Y C 2.332 178.246 175.900 0.025 0.000 1.148 46 Y CA 1.474 59.586 58.100 0.021 0.000 1.125 46 Y CB -0.626 37.841 38.460 0.012 0.000 0.975 46 Y HN -0.104 nan 8.280 nan 0.000 0.492 47 L N 0.155 121.391 121.223 0.020 0.000 2.127 47 L HA -0.240 4.100 4.340 0.000 0.000 0.211 47 L C 2.313 179.132 176.870 -0.085 0.000 1.089 47 L CA 1.857 56.651 54.840 -0.077 0.000 0.757 47 L CB -0.656 41.454 42.059 0.084 0.000 0.899 47 L HN 0.373 nan 8.230 nan 0.000 0.434 48 E N 0.217 120.400 120.200 -0.029 0.000 2.150 48 E HA -0.167 4.183 4.350 0.000 0.000 0.193 48 E C 2.304 178.869 176.600 -0.058 0.000 0.985 48 E CA 1.029 57.415 56.400 -0.023 0.000 0.814 48 E CB -0.119 29.584 29.700 0.005 0.000 0.752 48 E HN 0.518 nan 8.360 nan 0.000 0.466 49 A N 1.037 123.802 122.820 -0.092 0.000 1.968 49 A HA -0.078 4.242 4.320 0.000 0.000 0.217 49 A C 2.463 179.971 177.584 -0.127 0.000 1.169 49 A CA 0.721 52.699 52.037 -0.098 0.000 0.638 49 A CB -0.380 18.566 19.000 -0.089 0.000 0.812 49 A HN 0.083 nan 8.150 nan 0.000 0.446 50 V N 0.377 120.160 119.914 -0.219 0.000 2.270 50 V HA -0.259 3.861 4.120 0.000 0.000 0.245 50 V C 2.410 178.479 176.094 -0.041 0.000 1.043 50 V CA 2.054 64.268 62.300 -0.142 0.000 1.014 50 V CB -0.676 30.984 31.823 -0.272 0.000 0.645 50 V HN 0.583 nan 8.190 nan 0.000 0.447 51 I N 0.151 120.685 120.570 -0.059 0.000 2.248 51 I HA -0.260 3.910 4.170 0.000 0.000 0.248 51 I C 2.544 178.625 176.117 -0.060 0.000 1.107 51 I CA 1.740 63.020 61.300 -0.034 0.000 1.373 51 I CB -0.330 37.660 38.000 -0.018 0.000 1.055 51 I HN 0.349 nan 8.210 nan 0.000 0.418 52 E N 1.047 121.203 120.200 -0.073 0.000 2.274 52 E HA -0.065 4.285 4.350 0.000 0.000 0.194 52 E C 1.492 177.998 176.600 -0.157 0.000 0.996 52 E CA 0.990 57.336 56.400 -0.090 0.000 0.840 52 E CB -0.112 29.547 29.700 -0.068 0.000 0.772 52 E HN 0.449 nan 8.360 nan 0.000 0.491 53 G N 0.264 108.943 108.800 -0.201 0.000 2.131 53 G HA2 -0.219 3.741 3.960 0.000 0.000 0.223 53 G HA3 -0.219 3.741 3.960 0.000 0.000 0.223 53 G C 0.403 175.104 174.900 -0.331 0.000 0.990 53 G CA 0.429 45.242 45.100 -0.477 0.000 0.671 53 G HN 0.362 nan 8.290 nan 0.000 0.521 54 D N -0.629 119.705 120.400 -0.109 0.000 2.360 54 D HA 0.183 4.823 4.640 0.000 0.000 0.210 54 D C 0.907 177.239 176.300 0.053 0.000 1.047 54 D CA 0.725 54.706 54.000 -0.032 0.000 0.854 54 D CB 0.677 41.457 40.800 -0.034 0.000 0.936 54 D HN 0.471 nan 8.370 nan 0.000 0.514 55 Q N 1.032 120.885 119.800 0.089 0.000 2.274 55 Q HA 0.311 4.651 4.340 0.000 0.000 0.268 55 Q C -2.828 173.209 176.000 0.063 0.000 1.015 55 Q CA -1.898 53.936 55.803 0.052 0.000 0.775 55 Q CB 3.260 31.925 28.738 -0.121 0.000 1.256 55 Q HN -0.120 nan 8.270 nan 0.000 0.442 56 P HA 0.228 nan 4.420 nan 0.000 0.286 56 P C -0.868 176.313 177.300 -0.197 0.000 1.261 56 P CA -0.456 62.412 63.100 -0.387 0.000 0.821 56 P CB 1.509 32.960 31.700 -0.414 0.000 1.013 57 V N 5.117 124.862 119.914 -0.282 0.000 2.364 57 V HA 0.210 4.330 4.120 0.000 0.000 0.272 57 V C -2.051 174.032 176.094 -0.018 0.000 1.036 57 V CA -1.970 60.314 62.300 -0.027 0.000 0.880 57 V CB 0.836 32.689 31.823 0.050 0.000 0.991 57 V HN 0.520 nan 8.190 nan 0.000 0.460 58 P HA 0.094 nan 4.420 nan 0.000 0.267 58 P C -0.574 176.891 177.300 0.275 0.000 1.209 58 P CA 0.420 63.591 63.100 0.118 0.000 0.763 58 P CB 0.038 31.757 31.700 0.032 0.000 0.816 59 F N 3.611 123.575 119.950 0.024 0.000 2.309 59 F HA 0.222 4.749 4.527 0.000 0.000 0.366 59 F C 1.453 177.258 175.800 0.008 0.000 1.104 59 F CA -0.548 57.457 58.000 0.008 0.000 1.179 59 F CB 0.832 39.879 39.000 0.078 0.000 1.437 59 F HN 0.259 nan 8.300 nan 0.000 0.528 60 K N 1.436 121.730 120.400 -0.176 0.000 2.262 60 K HA -0.081 4.239 4.320 0.000 0.000 0.200 60 K C 1.601 178.012 176.600 -0.316 0.000 1.049 60 K CA 0.558 56.475 56.287 -0.616 0.000 0.979 60 K CB 0.315 32.215 32.500 -1.000 0.000 0.773 60 K HN 0.566 nan 8.250 nan 0.000 0.474 61 Q N -0.107 119.510 119.800 -0.305 0.000 2.481 61 Q HA 0.008 4.348 4.340 0.000 0.000 0.219 61 Q C 0.246 175.985 176.000 -0.436 0.000 0.920 61 Q CA 0.256 55.813 55.803 -0.411 0.000 0.915 61 Q CB 0.681 29.044 28.738 -0.625 0.000 1.057 61 Q HN 0.289 nan 8.270 nan 0.000 0.581 62 H N 2.028 121.047 119.070 -0.085 0.000 2.588 62 H HA 0.139 4.695 4.556 0.000 0.000 0.223 62 H C -0.448 174.931 175.328 0.084 0.000 1.804 62 H CA 0.008 56.019 56.048 -0.060 0.000 1.269 62 H CB -0.195 29.448 29.762 -0.199 0.000 1.670 62 H HN 0.425 nan 8.280 nan 0.000 0.539 63 N N -0.520 118.306 118.700 0.211 0.000 2.235 63 N HA -0.062 4.678 4.740 0.000 0.000 0.231 63 N C -0.219 175.416 175.510 0.209 0.000 1.177 63 N CA -0.421 52.805 53.050 0.294 0.000 0.874 63 N CB 0.064 38.764 38.487 0.356 0.000 1.097 63 N HN 0.037 nan 8.380 nan 0.000 0.518 64 S N -0.574 115.223 115.700 0.162 0.000 2.498 64 S HA 0.460 4.930 4.470 0.000 0.000 0.281 64 S C 1.423 176.087 174.600 0.107 0.000 1.265 64 S CA 0.067 58.336 58.200 0.116 0.000 1.071 64 S CB 0.431 63.686 63.200 0.092 0.000 0.894 64 S HN 0.690 nan 8.310 nan 0.000 0.491 65 G N 1.619 110.465 108.800 0.078 0.000 2.184 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 65 G C 0.093 175.027 174.900 0.056 0.000 0.975 65 G CA 0.010 45.142 45.100 0.054 0.000 0.642 65 G HN 1.061 nan 8.290 nan 0.000 0.536 66 V N 1.313 121.283 119.914 0.094 0.000 2.614 66 V HA 0.568 4.688 4.120 0.000 0.000 0.291 66 V C 1.424 177.544 176.094 0.042 0.000 1.049 66 V CA 0.182 62.532 62.300 0.082 0.000 1.038 66 V CB 1.280 33.189 31.823 0.144 0.000 0.980 66 V HN 0.706 nan 8.190 nan 0.000 0.481 67 G N 2.723 111.521 108.800 -0.002 0.000 2.432 67 G HA2 0.321 4.281 3.960 0.000 0.000 0.257 67 G HA3 0.321 4.281 3.960 0.000 0.000 0.257 67 G C -0.228 174.703 174.900 0.051 0.000 1.238 67 G CA -0.382 44.696 45.100 -0.036 0.000 0.838 67 G HN 0.847 nan 8.290 nan 0.000 0.547 68 H N 0.628 119.649 119.070 -0.081 0.000 2.757 68 H HA 0.215 4.771 4.556 0.000 0.000 0.370 68 H C -0.099 175.180 175.328 -0.082 0.000 1.172 68 H CA -0.110 55.877 56.048 -0.102 0.000 1.426 68 H CB 0.825 30.521 29.762 -0.110 0.000 1.438 68 H HN 0.119 nan 8.280 nan 0.000 0.612 69 K N 1.065 121.482 120.400 0.028 0.000 2.507 69 K HA 0.090 4.410 4.320 0.000 0.000 0.251 69 K C 0.649 177.246 176.600 -0.005 0.000 0.943 69 K CA -0.383 55.904 56.287 -0.001 0.000 0.794 69 K CB 2.066 34.528 32.500 -0.063 0.000 1.188 69 K HN 0.738 nan 8.250 nan 0.000 0.428 70 S N 1.927 117.635 115.700 0.013 0.000 2.383 70 S HA -0.171 4.299 4.470 0.000 0.000 0.229 70 S C 1.287 175.892 174.600 0.008 0.000 1.030 70 S CA 1.050 59.254 58.200 0.007 0.000 1.002 70 S CB -0.101 63.108 63.200 0.014 0.000 0.829 70 S HN 0.565 nan 8.310 nan 0.000 0.467 71 K N 0.840 121.252 120.400 0.020 0.000 2.439 71 K HA 0.162 4.482 4.320 0.000 0.000 0.197 71 K C -0.118 176.499 176.600 0.028 0.000 1.041 71 K CA 0.173 56.477 56.287 0.029 0.000 0.970 71 K CB -0.164 32.365 32.500 0.048 0.000 0.773 71 K HN 0.251 nan 8.250 nan 0.000 0.479 72 V N 2.417 122.340 119.914 0.014 0.000 2.508 72 V HA -0.008 4.112 4.120 0.000 0.000 0.281 72 V C -0.238 175.879 176.094 0.038 0.000 1.041 72 V CA -0.291 62.032 62.300 0.038 0.000 1.016 72 V CB 1.012 32.866 31.823 0.051 0.000 0.984 72 V HN 0.115 nan 8.190 nan 0.000 0.478 73 D N 3.215 123.648 120.400 0.055 0.000 2.217 73 D HA 0.573 5.213 4.640 0.000 0.000 0.243 73 D C 0.853 177.199 176.300 0.077 0.000 1.054 73 D CA 0.778 54.805 54.000 0.045 0.000 0.838 73 D CB 1.420 42.238 40.800 0.030 0.000 1.162 73 D HN 0.777 nan 8.370 nan 0.000 0.472 74 G N 3.204 112.046 108.800 0.070 0.000 2.184 74 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 74 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 74 G C -0.078 174.963 174.900 0.235 0.000 0.975 74 G CA 0.351 45.515 45.100 0.107 0.000 0.642 74 G HN 0.493 nan 8.290 nan 0.000 0.536 75 W N -0.425 120.831 121.300 -0.075 0.000 2.961 75 W HA 0.436 5.096 4.660 0.000 0.000 0.368 75 W C -0.238 176.194 176.519 -0.145 0.000 1.213 75 W CA 0.404 57.691 57.345 -0.097 0.000 1.173 75 W CB 0.848 30.264 29.460 -0.073 0.000 1.487 75 W HN 0.094 nan 8.180 nan 0.000 0.585 76 D N 0.575 120.399 120.400 -0.960 0.000 2.753 76 D HA 0.238 4.878 4.640 0.000 0.000 0.291 76 D C 0.391 176.431 176.300 -0.433 0.000 1.075 76 D CA 0.222 53.765 54.000 -0.763 0.000 0.946 76 D CB -0.448 39.578 40.800 -1.289 0.000 1.376 76 D HN 0.301 nan 8.370 nan 0.000 0.482 77 A N -0.033 122.590 122.820 -0.328 0.000 2.354 77 A HA 0.696 5.016 4.320 0.000 0.000 0.269 77 A C 0.506 178.143 177.584 0.088 0.000 1.109 77 A CA 0.348 52.414 52.037 0.048 0.000 0.800 77 A CB 0.530 19.651 19.000 0.202 0.000 1.045 77 A HN 0.509 nan 8.150 nan 0.000 0.489 78 G N 0.879 109.578 108.800 -0.168 0.000 2.576 78 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 78 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 78 G C -1.002 173.396 174.900 -0.836 0.000 1.442 78 G CA -0.731 44.086 45.100 -0.472 0.000 0.792 78 G HN 0.832 nan 8.290 nan 0.000 0.491 79 R N -1.705 118.049 120.500 -1.243 0.000 2.929 79 R HA 0.488 4.828 4.340 0.000 0.000 0.259 79 R C -1.466 174.217 176.300 -1.029 0.000 1.141 79 R CA -0.871 54.556 56.100 -1.120 0.000 0.991 79 R CB 1.462 31.184 30.300 -0.963 0.000 1.287 79 R HN 0.500 nan 8.270 nan 0.000 0.450 80 Y N 0.061 120.194 120.300 -0.278 0.000 2.747 80 Y HA 0.321 4.871 4.550 0.000 0.000 0.362 80 Y C -2.151 173.657 175.900 -0.153 0.000 1.026 80 Y CA -2.219 55.768 58.100 -0.188 0.000 1.135 80 Y CB 0.686 39.057 38.460 -0.147 0.000 1.175 80 Y HN 0.193 nan 8.280 nan 0.000 0.643 81 P HA -0.009 nan 4.420 nan 0.000 0.258 81 P C 0.663 177.964 177.300 0.001 0.000 1.563 81 P CA 0.310 63.338 63.100 -0.119 0.000 1.241 81 P CB 0.233 31.803 31.700 -0.216 0.000 1.811 82 E N 2.813 123.035 120.200 0.036 0.000 2.047 82 E HA -0.234 4.116 4.350 0.000 0.000 0.191 82 E C 1.659 178.304 176.600 0.073 0.000 0.987 82 E CA 0.915 57.342 56.400 0.045 0.000 0.799 82 E CB -0.289 29.433 29.700 0.036 0.000 0.752 82 E HN 0.191 nan 8.360 nan 0.000 0.449 83 K N 0.821 121.280 120.400 0.099 0.000 1.978 83 K HA -0.195 4.125 4.320 0.000 0.000 0.214 83 K C 2.336 179.028 176.600 0.153 0.000 1.049 83 K CA 1.645 58.002 56.287 0.117 0.000 0.939 83 K CB -0.478 32.097 32.500 0.126 0.000 0.721 83 K HN 0.218 nan 8.250 nan 0.000 0.441 84 A N 0.693 123.627 122.820 0.190 0.000 1.917 84 A HA -0.207 4.113 4.320 0.000 0.000 0.219 84 A C 2.188 179.940 177.584 0.280 0.000 1.182 84 A CA 2.407 54.594 52.037 0.249 0.000 0.633 84 A CB -0.838 18.292 19.000 0.216 0.000 0.819 84 A HN 0.436 nan 8.150 nan 0.000 0.448 85 S N -0.450 115.331 115.700 0.136 0.000 2.399 85 S HA -0.157 4.313 4.470 0.000 0.000 0.231 85 S C 1.892 176.605 174.600 0.189 0.000 1.022 85 S CA 1.635 59.907 58.200 0.120 0.000 0.983 85 S CB -0.216 63.002 63.200 0.031 0.000 0.803 85 S HN 0.648 nan 8.310 nan 0.000 0.480 86 K N 1.170 121.660 120.400 0.150 0.000 2.097 86 K HA 0.076 4.396 4.320 0.000 0.000 0.205 86 K C 2.307 178.988 176.600 0.136 0.000 1.050 86 K CA 1.047 57.406 56.287 0.121 0.000 0.938 86 K CB -0.228 32.324 32.500 0.087 0.000 0.718 86 K HN 0.334 nan 8.250 nan 0.000 0.442 87 A N 0.312 123.237 122.820 0.176 0.000 2.014 87 A HA -0.070 4.250 4.320 0.000 0.000 0.218 87 A C 1.707 179.336 177.584 0.075 0.000 1.163 87 A CA 0.958 53.065 52.037 0.116 0.000 0.652 87 A CB -0.416 18.657 19.000 0.122 0.000 0.808 87 A HN 0.156 nan 8.150 nan 0.000 0.449 88 F N -0.165 119.813 119.950 0.047 0.000 2.367 88 F HA 0.065 4.592 4.527 0.000 0.000 0.298 88 F C 1.950 177.777 175.800 0.046 0.000 1.094 88 F CA 0.731 58.761 58.000 0.049 0.000 1.409 88 F CB -0.207 38.828 39.000 0.059 0.000 1.064 88 F HN 0.096 nan 8.300 nan 0.000 0.528 89 L N -0.614 120.724 121.223 0.192 0.000 2.217 89 L HA -0.178 4.162 4.340 0.000 0.000 0.211 89 L C 1.748 178.658 176.870 0.067 0.000 1.107 89 L CA 0.983 55.895 54.840 0.120 0.000 0.783 89 L CB -0.476 41.643 42.059 0.099 0.000 0.919 89 L HN 0.011 nan 8.230 nan 0.000 0.442 90 D N -0.173 120.254 120.400 0.046 0.000 2.149 90 D HA -0.143 4.497 4.640 0.000 0.000 0.201 90 D C 1.986 178.280 176.300 -0.010 0.000 0.972 90 D CA 0.782 54.791 54.000 0.015 0.000 0.835 90 D CB 0.008 40.811 40.800 0.006 0.000 0.966 90 D HN 0.085 nan 8.370 nan 0.000 0.476 91 L N 0.286 121.480 121.223 -0.050 0.000 2.046 91 L HA -0.066 4.274 4.340 0.000 0.000 0.208 91 L C 1.943 178.799 176.870 -0.023 0.000 1.077 91 L CA 1.442 56.233 54.840 -0.081 0.000 0.747 91 L CB -0.379 41.547 42.059 -0.221 0.000 0.896 91 L HN 0.012 nan 8.230 nan 0.000 0.432 92 L N -0.688 120.543 121.223 0.014 0.000 2.217 92 L HA -0.145 4.195 4.340 0.000 0.000 0.211 92 L C 2.522 179.412 176.870 0.034 0.000 1.107 92 L CA 1.291 56.154 54.840 0.038 0.000 0.783 92 L CB -0.534 41.569 42.059 0.074 0.000 0.919 92 L HN 0.424 nan 8.230 nan 0.000 0.442 93 E N 0.430 120.649 120.200 0.032 0.000 2.150 93 E HA -0.252 4.098 4.350 0.000 0.000 0.193 93 E C 1.851 178.465 176.600 0.023 0.000 0.985 93 E CA 1.322 57.740 56.400 0.030 0.000 0.814 93 E CB 0.132 29.848 29.700 0.027 0.000 0.752 93 E HN 0.435 nan 8.360 nan 0.000 0.466 94 N N 0.026 118.735 118.700 0.015 0.000 2.148 94 N HA -0.078 4.662 4.740 0.000 0.000 0.186 94 N C 1.691 177.212 175.510 0.019 0.000 1.031 94 N CA 1.643 54.701 53.050 0.013 0.000 0.848 94 N CB -0.195 38.295 38.487 0.004 0.000 1.005 94 N HN 0.190 nan 8.380 nan 0.000 0.427 95 A N 0.124 122.954 122.820 0.016 0.000 1.877 95 A HA -0.086 4.234 4.320 0.000 0.000 0.216 95 A C 2.321 179.913 177.584 0.013 0.000 1.186 95 A CA 1.659 53.703 52.037 0.012 0.000 0.620 95 A CB -1.010 17.994 19.000 0.008 0.000 0.822 95 A HN 0.199 nan 8.150 nan 0.000 0.443 96 V N -0.151 119.777 119.914 0.022 0.000 2.594 96 V HA -0.155 3.965 4.120 0.000 0.000 0.253 96 V C 2.682 178.808 176.094 0.053 0.000 1.069 96 V CA 1.800 64.120 62.300 0.033 0.000 1.082 96 V CB -1.220 30.626 31.823 0.038 0.000 0.680 96 V HN 0.635 nan 8.190 nan 0.000 0.469 97 G N 0.002 108.832 108.800 0.049 0.000 2.394 97 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 97 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 97 G C 1.354 176.309 174.900 0.091 0.000 1.165 97 G CA 0.842 45.978 45.100 0.060 0.000 0.784 97 G HN 0.609 nan 8.290 nan 0.000 0.535 98 N N 1.014 119.760 118.700 0.076 0.000 2.120 98 N HA -0.036 4.704 4.740 0.000 0.000 0.188 98 N C 2.567 178.172 175.510 0.159 0.000 1.024 98 N CA 0.734 53.850 53.050 0.109 0.000 0.852 98 N CB -0.141 38.385 38.487 0.065 0.000 1.003 98 N HN 0.338 nan 8.380 nan 0.000 0.424 99 A N 1.833 124.718 122.820 0.107 0.000 1.883 99 A HA -0.215 4.105 4.320 0.000 0.000 0.217 99 A C 1.762 179.532 177.584 0.310 0.000 1.186 99 A CA 1.700 53.828 52.037 0.152 0.000 0.624 99 A CB -0.456 18.554 19.000 0.017 0.000 0.822 99 A HN 0.150 nan 8.150 nan 0.000 0.444 100 D N -1.360 119.160 120.400 0.200 0.000 2.117 100 D HA -0.161 4.479 4.640 0.000 0.000 0.197 100 D C 1.612 178.009 176.300 0.162 0.000 0.987 100 D CA 1.717 55.818 54.000 0.169 0.000 0.829 100 D CB -0.536 40.337 40.800 0.122 0.000 0.961 100 D HN 0.694 nan 8.370 nan 0.000 0.460 101 H N 0.398 119.521 119.070 0.089 0.000 2.567 101 H HA 0.043 4.599 4.556 0.000 0.000 0.276 101 H C 1.133 176.502 175.328 0.069 0.000 1.016 101 H CA 0.989 57.074 56.048 0.063 0.000 1.186 101 H CB 0.105 29.899 29.762 0.053 0.000 1.351 101 H HN 0.125 nan 8.280 nan 0.000 0.605 102 Q N -1.559 118.292 119.800 0.085 0.000 2.189 102 Q HA 0.223 4.563 4.340 0.000 0.000 0.223 102 Q C 1.030 176.917 176.000 -0.188 0.000 0.828 102 Q CA 0.266 56.082 55.803 0.022 0.000 0.967 102 Q CB 1.315 30.259 28.738 0.344 0.000 1.139 102 Q HN 0.589 nan 8.270 nan 0.000 0.497 103 G N 0.425 109.152 108.800 -0.121 0.000 2.194 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 103 G C -0.048 174.720 174.900 -0.221 0.000 0.987 103 G CA -0.237 44.734 45.100 -0.215 0.000 0.635 103 G HN 0.232 nan 8.290 nan 0.000 0.520 104 F N 0.935 120.882 119.950 -0.006 0.000 2.368 104 F HA 0.582 5.109 4.527 0.000 0.000 0.308 104 F C 0.793 176.597 175.800 0.008 0.000 1.198 104 F CA -0.483 57.518 58.000 0.001 0.000 1.130 104 F CB 0.447 39.450 39.000 0.005 0.000 1.300 104 F HN -0.036 nan 8.300 nan 0.000 0.537 105 D N 0.246 120.792 120.400 0.245 0.000 2.485 105 D HA 0.249 4.889 4.640 0.000 0.000 0.221 105 D C 1.068 177.442 176.300 0.123 0.000 1.112 105 D CA -0.074 54.007 54.000 0.136 0.000 0.911 105 D CB 0.656 41.513 40.800 0.094 0.000 1.019 105 D HN 0.557 nan 8.370 nan 0.000 0.516 106 G N 3.170 112.037 108.800 0.113 0.000 2.721 106 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 106 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 106 G C 1.162 176.088 174.900 0.043 0.000 1.265 106 G CA 0.985 46.125 45.100 0.067 0.000 0.796 106 G HN 0.615 nan 8.290 nan 0.000 0.620 107 E N 0.762 120.990 120.200 0.046 0.000 2.136 107 E HA -0.212 4.138 4.350 0.000 0.000 0.202 107 E C 2.673 179.294 176.600 0.034 0.000 1.019 107 E CA 1.044 57.468 56.400 0.039 0.000 0.819 107 E CB -0.327 29.397 29.700 0.041 0.000 0.739 107 E HN 0.449 nan 8.360 nan 0.000 0.458 108 A N 0.672 123.516 122.820 0.039 0.000 2.235 108 A HA 0.021 4.341 4.320 0.000 0.000 0.208 108 A C 1.115 178.714 177.584 0.026 0.000 1.172 108 A CA 0.175 52.233 52.037 0.034 0.000 0.786 108 A CB -0.305 18.719 19.000 0.041 0.000 0.804 108 A HN 0.115 nan 8.150 nan 0.000 0.479 109 M N 0.726 120.336 119.600 0.016 0.000 2.233 109 M HA 0.139 4.619 4.480 0.000 0.000 0.350 109 M C -0.034 176.261 176.300 -0.009 0.000 1.176 109 M CA 0.168 55.462 55.300 -0.010 0.000 1.150 109 M CB 0.971 33.536 32.600 -0.058 0.000 1.530 109 M HN 0.133 nan 8.290 nan 0.000 0.459 110 T N 3.615 118.162 114.554 -0.012 0.000 2.910 110 T HA 0.359 4.709 4.350 0.000 0.000 0.293 110 T C 0.257 174.953 174.700 -0.006 0.000 1.015 110 T CA -0.362 61.735 62.100 -0.006 0.000 1.094 110 T CB 0.362 69.228 68.868 -0.003 0.000 0.968 110 T HN 0.444 nan 8.240 nan 0.000 0.521 111 I N 3.518 124.090 120.570 0.004 0.000 2.260 111 I HA 0.138 4.308 4.170 0.000 0.000 0.297 111 I C 1.649 177.783 176.117 0.028 0.000 1.143 111 I CA -0.130 61.180 61.300 0.016 0.000 1.271 111 I CB 0.432 38.444 38.000 0.020 0.000 1.461 111 I HN 0.711 nan 8.210 nan 0.000 0.530 112 K N 5.189 125.613 120.400 0.040 0.000 2.025 112 K HA -0.094 4.226 4.320 0.000 0.000 0.207 112 K C 0.646 177.333 176.600 0.145 0.000 1.049 112 K CA 1.262 57.588 56.287 0.066 0.000 0.933 112 K CB 0.281 32.811 32.500 0.049 0.000 0.714 112 K HN 0.560 nan 8.250 nan 0.000 0.438 113 H N -0.692 118.396 119.070 0.029 0.000 2.865 113 H HA 0.371 4.927 4.556 0.000 0.000 0.362 113 H C -2.102 173.273 175.328 0.079 0.000 1.114 113 H CA -0.774 55.306 56.048 0.054 0.000 1.208 113 H CB 2.075 31.877 29.762 0.068 0.000 1.727 113 H HN -0.016 nan 8.280 nan 0.000 0.534 114 V N 3.977 123.628 119.914 -0.438 0.000 2.777 114 V HA 0.787 4.907 4.120 0.000 0.000 0.306 114 V C -1.751 174.150 176.094 -0.321 0.000 1.112 114 V CA 0.209 62.345 62.300 -0.274 0.000 0.917 114 V CB 1.296 33.107 31.823 -0.020 0.000 1.018 114 V HN 1.022 nan 8.190 nan 0.000 0.426 115 A N 4.983 127.688 122.820 -0.191 0.000 2.589 115 A HA 0.999 5.319 4.320 0.000 0.000 0.296 115 A C -0.679 176.933 177.584 0.046 0.000 1.062 115 A CA -0.064 51.924 52.037 -0.082 0.000 0.686 115 A CB 1.730 20.689 19.000 -0.068 0.000 1.282 115 A HN 2.210 nan 8.150 nan 0.000 0.404 116 A N 1.056 123.874 122.820 -0.004 0.000 2.320 116 A HA 0.872 5.192 4.320 0.000 0.000 0.334 116 A C -0.775 176.811 177.584 0.003 0.000 1.147 116 A CA -0.373 51.755 52.037 0.151 0.000 0.820 116 A CB 0.603 19.763 19.000 0.267 0.000 1.218 116 A HN 1.031 nan 8.150 nan 0.000 0.482 117 H N -0.007 119.219 119.070 0.260 0.000 2.771 117 H HA 0.425 4.981 4.556 0.000 0.000 0.361 117 H C -0.668 174.483 175.328 -0.296 0.000 1.108 117 H CA -0.602 55.484 56.048 0.063 0.000 1.201 117 H CB 1.628 31.384 29.762 -0.009 0.000 1.681 117 H HN 0.656 nan 8.280 nan 0.000 0.534 118 K N 2.555 122.499 120.400 -0.759 0.000 2.284 118 K HA 0.226 4.546 4.320 0.000 0.000 0.287 118 K C -0.123 176.264 176.600 -0.355 0.000 1.081 118 K CA -0.163 55.615 56.287 -0.847 0.000 0.910 118 K CB 0.405 32.136 32.500 -1.282 0.000 1.088 118 K HN 0.451 nan 8.250 nan 0.000 0.478 119 V N 2.951 122.732 119.914 -0.221 0.000 3.647 119 V HA 0.257 4.377 4.120 0.000 0.000 0.279 119 V C 0.820 176.843 176.094 -0.119 0.000 1.314 119 V CA 0.582 62.802 62.300 -0.134 0.000 1.125 119 V CB -0.056 31.710 31.823 -0.095 0.000 0.907 119 V HN 1.020 nan 8.190 nan 0.000 0.434 120 G N -0.201 108.516 108.800 -0.139 0.000 2.327 120 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 120 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 120 G C -1.788 173.053 174.900 -0.098 0.000 1.290 120 G CA -0.669 44.370 45.100 -0.102 0.000 0.857 120 G HN 0.088 nan 8.290 nan 0.000 0.520 121 E N -0.027 120.131 120.200 -0.069 0.000 2.278 121 E HA 0.275 4.625 4.350 0.000 0.000 0.272 121 E C -0.854 175.725 176.600 -0.035 0.000 0.890 121 E CA -0.621 55.745 56.400 -0.057 0.000 0.770 121 E CB 2.634 32.301 29.700 -0.054 0.000 1.212 121 E HN 0.540 nan 8.360 nan 0.000 0.415 122 Q N 3.428 123.212 119.800 -0.027 0.000 2.307 122 Q HA 0.061 4.401 4.340 0.000 0.000 0.261 122 Q C -0.569 175.433 176.000 0.003 0.000 1.051 122 Q CA 0.058 55.855 55.803 -0.009 0.000 0.911 122 Q CB 0.605 29.341 28.738 -0.003 0.000 1.227 122 Q HN 0.432 nan 8.270 nan 0.000 0.418 123 Q N 1.992 121.797 119.800 0.009 0.000 2.352 123 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 123 Q C -0.233 175.798 176.000 0.052 0.000 0.976 123 Q CA 0.131 55.949 55.803 0.025 0.000 0.881 123 Q CB 1.345 30.095 28.738 0.019 0.000 1.235 123 Q HN 0.785 nan 8.270 nan 0.000 0.419 124 G N 1.162 110.014 108.800 0.086 0.000 2.672 124 G HA2 0.651 4.611 3.960 0.000 0.000 0.292 124 G HA3 0.651 4.611 3.960 0.000 0.000 0.292 124 G C -1.590 173.403 174.900 0.155 0.000 1.375 124 G CA -0.610 44.569 45.100 0.132 0.000 0.890 124 G HN 0.379 nan 8.290 nan 0.000 0.476 125 R N -0.458 120.117 120.500 0.124 0.000 2.628 125 R HA 0.642 4.982 4.340 0.000 0.000 0.288 125 R C -1.049 175.247 176.300 -0.007 0.000 0.980 125 R CA -0.873 55.276 56.100 0.082 0.000 0.891 125 R CB 1.861 32.181 30.300 0.034 0.000 1.188 125 R HN 0.478 nan 8.270 nan 0.000 0.450 126 K N 4.319 124.691 120.400 -0.046 0.000 2.394 126 K HA 0.536 4.856 4.320 0.000 0.000 0.260 126 K C -2.666 173.831 176.600 -0.173 0.000 0.967 126 K CA -2.245 53.874 56.287 -0.281 0.000 0.855 126 K CB 1.539 33.698 32.500 -0.569 0.000 1.101 126 K HN 0.275 nan 8.250 nan 0.000 0.433 127 P HA 0.164 nan 4.420 nan 0.000 0.269 127 P C -0.671 176.564 177.300 -0.107 0.000 1.209 127 P CA -0.237 62.800 63.100 -0.106 0.000 0.776 127 P CB 0.668 32.308 31.700 -0.100 0.000 0.876 128 R N 0.939 121.401 120.500 -0.063 0.000 2.987 128 R HA 0.741 5.081 4.340 0.000 0.000 0.248 128 R C -0.574 175.707 176.300 -0.032 0.000 1.264 128 R CA -1.205 54.867 56.100 -0.046 0.000 1.026 128 R CB 0.691 30.979 30.300 -0.019 0.000 1.286 128 R HN 0.456 nan 8.270 nan 0.000 0.483 129 A N 1.050 123.858 122.820 -0.021 0.000 2.407 129 A HA 0.358 4.678 4.320 0.000 0.000 0.248 129 A C 0.453 178.031 177.584 -0.010 0.000 1.082 129 A CA -0.018 52.010 52.037 -0.015 0.000 0.785 129 A CB -0.181 18.814 19.000 -0.008 0.000 1.020 129 A HN 0.809 nan 8.150 nan 0.000 0.489 130 M N 1.052 120.646 119.600 -0.010 0.000 2.632 130 M HA -0.234 4.246 4.480 0.000 0.000 0.184 130 M C 1.090 177.385 176.300 -0.008 0.000 0.976 130 M CA 0.826 56.121 55.300 -0.007 0.000 0.612 130 M CB -2.488 30.110 32.600 -0.003 0.000 1.181 130 M HN 2.260 nan 8.290 nan 0.000 0.840 131 G N 0.348 109.141 108.800 -0.012 0.000 2.284 131 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 131 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 131 G C 0.292 175.185 174.900 -0.011 0.000 0.980 131 G CA 1.351 46.444 45.100 -0.012 0.000 0.631 131 G HN 0.810 nan 8.290 nan 0.000 0.548 132 R N 0.585 121.079 120.500 -0.009 0.000 2.549 132 R HA 0.764 5.104 4.340 0.000 0.000 0.267 132 R C -0.057 176.237 176.300 -0.010 0.000 1.045 132 R CA 0.212 56.309 56.100 -0.005 0.000 1.115 132 R CB 1.158 31.459 30.300 0.001 0.000 1.121 132 R HN 0.784 nan 8.270 nan 0.000 0.543 133 A N 0.930 123.747 122.820 -0.004 0.000 2.479 133 A HA 0.633 4.953 4.320 0.000 0.000 0.296 133 A C -1.163 176.432 177.584 0.018 0.000 1.121 133 A CA -0.492 51.542 52.037 -0.006 0.000 0.743 133 A CB 1.828 20.822 19.000 -0.010 0.000 1.323 133 A HN 0.933 nan 8.150 nan 0.000 0.415 134 S N -0.432 115.291 115.700 0.038 0.000 2.671 134 S HA 0.842 5.312 4.470 0.000 0.000 0.277 134 S C -0.024 174.646 174.600 0.118 0.000 1.165 134 S CA -0.177 58.066 58.200 0.072 0.000 0.822 134 S CB 0.980 64.232 63.200 0.086 0.000 1.150 134 S HN 2.250 nan 8.310 nan 0.000 0.479 135 A N 0.657 123.552 122.820 0.126 0.000 2.406 135 A HA 0.513 4.833 4.320 0.000 0.000 0.243 135 A C -0.423 177.336 177.584 0.291 0.000 1.082 135 A CA -0.338 51.791 52.037 0.154 0.000 0.786 135 A CB 0.054 19.106 19.000 0.087 0.000 1.029 135 A HN 1.057 nan 8.150 nan 0.000 0.495 136 W N 3.183 124.481 121.300 -0.005 0.000 1.660 136 W HA 0.186 4.846 4.660 0.000 0.000 0.312 136 W C -1.374 175.141 176.519 -0.006 0.000 0.987 136 W CA -0.744 56.598 57.345 -0.004 0.000 1.268 136 W CB 0.589 30.048 29.460 -0.001 0.000 1.360 136 W HN 0.828 nan 8.180 nan 0.000 0.352 137 N N 1.325 119.996 118.700 -0.048 0.000 2.477 137 N HA 0.472 5.212 4.740 0.000 0.000 0.284 137 N C -0.557 174.881 175.510 -0.120 0.000 1.182 137 N CA -0.265 52.754 53.050 -0.053 0.000 0.949 137 N CB 1.750 40.217 38.487 -0.033 0.000 1.204 137 N HN -0.065 nan 8.380 nan 0.000 0.526 138 S N 0.829 116.486 115.700 -0.072 0.000 2.473 138 S HA 0.556 5.026 4.470 0.000 0.000 0.307 138 S C -2.571 171.989 174.600 -0.066 0.000 1.094 138 S CA -1.104 57.051 58.200 -0.075 0.000 1.070 138 S CB 2.074 65.251 63.200 -0.039 0.000 1.019 138 S HN 0.344 nan 8.310 nan 0.000 0.480 139 P HA 0.338 nan 4.420 nan 0.000 0.274 139 P C -1.046 176.218 177.300 -0.060 0.000 1.246 139 P CA -0.582 62.472 63.100 -0.076 0.000 0.795 139 P CB 0.437 32.102 31.700 -0.058 0.000 1.006 140 Q N 0.176 119.926 119.800 -0.084 0.000 2.310 140 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 140 Q C -1.333 174.617 176.000 -0.084 0.000 1.025 140 Q CA -0.782 54.983 55.803 -0.064 0.000 0.772 140 Q CB 2.087 30.787 28.738 -0.063 0.000 1.253 140 Q HN 0.132 nan 8.270 nan 0.000 0.450 141 V N 1.867 121.764 119.914 -0.028 0.000 2.628 141 V HA 0.458 4.578 4.120 0.000 0.000 0.306 141 V C -0.706 175.392 176.094 0.006 0.000 1.045 141 V CA -0.712 61.592 62.300 0.006 0.000 0.905 141 V CB 2.230 34.131 31.823 0.130 0.000 0.997 141 V HN 0.699 nan 8.190 nan 0.000 0.436 142 D N 1.086 121.498 120.400 0.020 0.000 2.374 142 D HA 0.795 5.435 4.640 0.000 0.000 0.239 142 D C -1.191 175.140 176.300 0.052 0.000 0.991 142 D CA -0.057 53.941 54.000 -0.003 0.000 0.960 142 D CB 2.238 43.017 40.800 -0.035 0.000 1.284 142 D HN 0.476 nan 8.370 nan 0.000 0.512 143 V N 0.626 120.531 119.914 -0.016 0.000 2.903 143 V HA 0.337 4.457 4.120 0.000 0.000 0.289 143 V C -1.824 174.225 176.094 -0.075 0.000 1.355 143 V CA -0.604 61.691 62.300 -0.007 0.000 0.953 143 V CB 1.750 33.493 31.823 -0.132 0.000 1.102 143 V HN 0.652 nan 8.190 nan 0.000 0.435 144 E N 6.230 126.415 120.200 -0.025 0.000 2.212 144 E HA 0.807 5.157 4.350 0.000 0.000 0.270 144 E C -1.303 175.330 176.600 0.055 0.000 0.956 144 E CA -1.015 55.375 56.400 -0.017 0.000 0.825 144 E CB 2.860 32.543 29.700 -0.030 0.000 1.167 144 E HN 0.544 nan 8.360 nan 0.000 0.400 145 L N 2.029 123.354 121.223 0.169 0.000 2.482 145 L HA 0.526 4.866 4.340 0.000 0.000 0.263 145 L C -1.893 175.079 176.870 0.170 0.000 0.957 145 L CA -0.650 54.261 54.840 0.119 0.000 0.836 145 L CB 1.936 44.022 42.059 0.046 0.000 1.324 145 L HN 0.755 nan 8.230 nan 0.000 0.406 146 I N 5.815 126.464 120.570 0.131 0.000 2.468 146 I HA 0.377 4.547 4.170 0.000 0.000 0.284 146 I C -0.750 175.373 176.117 0.010 0.000 1.038 146 I CA -0.450 60.889 61.300 0.066 0.000 1.083 146 I CB 1.647 39.709 38.000 0.104 0.000 1.223 146 I HN 0.456 nan 8.210 nan 0.000 0.443 147 L N 5.935 127.125 121.223 -0.056 0.000 2.375 147 L HA 0.525 4.865 4.340 0.000 0.000 0.271 147 L C 0.040 176.828 176.870 -0.137 0.000 1.107 147 L CA -0.163 54.624 54.840 -0.088 0.000 0.806 147 L CB 1.264 43.249 42.059 -0.123 0.000 1.146 147 L HN 0.607 nan 8.230 nan 0.000 0.447 148 E N 1.427 121.563 120.200 -0.107 0.000 2.331 148 E HA 0.245 4.595 4.350 0.000 0.000 0.275 148 E C -1.287 175.272 176.600 -0.068 0.000 0.895 148 E CA -0.730 55.607 56.400 -0.104 0.000 0.753 148 E CB 1.780 31.451 29.700 -0.049 0.000 1.216 148 E HN 0.533 nan 8.360 nan 0.000 0.434 149 E N 3.385 123.562 120.200 -0.039 0.000 2.414 149 E HA 0.110 4.460 4.350 0.000 0.000 0.263 149 E C -1.998 174.620 176.600 0.029 0.000 1.000 149 E CA -1.215 55.206 56.400 0.035 0.000 0.914 149 E CB 0.340 30.113 29.700 0.122 0.000 0.948 149 E HN 0.339 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.114 63.100 0.023 0.000 0.800 150 P CB 0.000 31.715 31.700 0.025 0.000 0.726