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 2hyb_1_P DATA FIRST_RESID 5001 DATA SEQUENCE MKFALQINEG PYQHQASDSA YQFAKAALEK GHEIFRVFFY HDGVNNSTRL DATA SEQUENCE TTPPQDDRHI VNRWAELAEQ YELDMVVCVA AAQRRGIVDE GEASRNGKDA DATA SEQUENCE TNIHPKFRIS GLGQLVEAAI QADRLVVFGD 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.175 176.300 -0.208 0.000 1.140 5001 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 5001 M CB 0.000 32.288 32.600 -0.521 0.000 1.302 5002 K N 1.794 122.022 120.400 -0.288 0.000 2.265 5002 K HA 0.703 5.023 4.320 -0.000 0.000 0.267 5002 K C -1.375 175.075 176.600 -0.249 0.000 0.994 5002 K CA -0.229 55.972 56.287 -0.142 0.000 0.860 5002 K CB 1.436 33.890 32.500 -0.077 0.000 1.099 5002 K HN 0.320 nan 8.250 nan 0.000 0.448 5003 F N 1.189 121.206 119.950 0.113 0.000 2.425 5003 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 5003 F C 0.279 176.181 175.800 0.171 0.000 1.085 5003 F CA -0.734 57.344 58.000 0.131 0.000 1.028 5003 F CB 1.862 40.976 39.000 0.190 0.000 1.177 5003 F HN 0.437 nan 8.300 nan 0.000 0.487 5004 A N 4.686 127.727 122.820 0.368 0.000 2.375 5004 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 5004 A C -1.223 176.485 177.584 0.206 0.000 1.160 5004 A CA -0.566 51.625 52.037 0.257 0.000 0.747 5004 A CB 0.321 19.423 19.000 0.169 0.000 1.170 5004 A HN 0.728 nan 8.150 nan 0.000 0.458 5005 L N 1.659 122.992 121.223 0.184 0.000 2.307 5005 L HA 0.588 4.928 4.340 -0.000 0.000 0.282 5005 L C 0.263 177.176 176.870 0.073 0.000 1.051 5005 L CA -0.447 54.486 54.840 0.155 0.000 0.804 5005 L CB 1.601 43.764 42.059 0.174 0.000 1.197 5005 L HN 0.807 nan 8.230 nan 0.000 0.431 5006 Q N 3.470 123.331 119.800 0.101 0.000 2.330 5006 Q HA 0.597 4.937 4.340 -0.000 0.000 0.269 5006 Q C -1.485 174.585 176.000 0.117 0.000 1.022 5006 Q CA -0.526 55.328 55.803 0.085 0.000 0.796 5006 Q CB 2.166 30.953 28.738 0.081 0.000 1.271 5006 Q HN 0.607 nan 8.270 nan 0.000 0.450 5007 I N 3.637 124.217 120.570 0.017 0.000 2.389 5007 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 5007 I C -0.072 176.175 176.117 0.217 0.000 0.999 5007 I CA -0.718 60.643 61.300 0.101 0.000 1.129 5007 I CB 1.669 39.630 38.000 -0.065 0.000 1.288 5007 I HN 0.612 nan 8.210 nan 0.000 0.444 5008 N N 4.093 122.944 118.700 0.252 0.000 2.236 5008 N HA 0.129 4.869 4.740 -0.000 0.000 0.196 5008 N C -0.162 175.470 175.510 0.203 0.000 1.114 5008 N CA 0.158 53.393 53.050 0.308 0.000 0.859 5008 N CB 0.528 39.214 38.487 0.333 0.000 0.982 5008 N HN 0.535 nan 8.380 nan 0.000 0.493 5009 E N -0.268 120.041 120.200 0.181 0.000 2.336 5009 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 5009 E C 0.284 176.999 176.600 0.191 0.000 0.906 5009 E CA -0.864 55.628 56.400 0.153 0.000 0.781 5009 E CB 1.679 31.443 29.700 0.107 0.000 1.261 5009 E HN 0.036 nan 8.360 nan 0.000 0.436 5010 G N 1.537 110.446 108.800 0.181 0.000 2.634 5010 G HA2 0.318 4.278 3.960 -0.000 0.000 0.255 5010 G HA3 0.318 4.278 3.960 -0.000 0.000 0.255 5010 G C -2.229 172.744 174.900 0.122 0.000 1.205 5010 G CA -0.737 44.440 45.100 0.128 0.000 0.884 5010 G HN 0.245 nan 8.290 nan 0.000 0.549 5011 P HA 0.122 nan 4.420 nan 0.000 0.275 5011 P C -0.459 176.851 177.300 0.016 0.000 1.228 5011 P CA 0.140 63.201 63.100 -0.065 0.000 0.786 5011 P CB 0.793 32.413 31.700 -0.134 0.000 0.927 5012 Y N -1.072 119.254 120.300 0.043 0.000 2.884 5012 Y HA -0.374 4.176 4.550 -0.000 0.000 0.483 5012 Y C 2.341 178.221 175.900 -0.033 0.000 1.209 5012 Y CA 1.902 60.003 58.100 0.001 0.000 2.681 5012 Y CB -2.283 36.161 38.460 -0.027 0.000 0.894 5012 Y HN 0.324 nan 8.280 nan 0.000 0.529 5013 Q N 0.830 120.682 119.800 0.087 0.000 2.135 5013 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 5013 Q C -0.149 175.625 176.000 -0.377 0.000 0.981 5013 Q CA 2.314 58.035 55.803 -0.136 0.000 0.856 5013 Q CB -0.012 28.649 28.738 -0.129 0.000 0.902 5013 Q HN 0.687 nan 8.270 nan 0.000 0.425 5014 H N -1.819 117.297 119.070 0.076 0.000 2.895 5014 H HA 0.248 4.804 4.556 -0.000 0.000 0.373 5014 H C -0.433 174.937 175.328 0.070 0.000 1.174 5014 H CA -0.611 55.479 56.048 0.070 0.000 1.144 5014 H CB 1.390 31.195 29.762 0.072 0.000 1.793 5014 H HN 0.014 nan 8.280 nan 0.000 0.551 5015 Q N 1.764 121.684 119.800 0.199 0.000 2.297 5015 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 5015 Q C 1.844 177.939 176.000 0.158 0.000 0.962 5015 Q CA 0.940 56.827 55.803 0.140 0.000 0.879 5015 Q CB 0.057 28.869 28.738 0.124 0.000 0.947 5015 Q HN 0.845 nan 8.270 nan 0.000 0.462 5016 A N 0.536 123.478 122.820 0.203 0.000 1.900 5016 A HA -0.371 3.948 4.320 -0.000 0.000 0.225 5016 A C 2.182 179.873 177.584 0.179 0.000 1.414 5016 A CA 2.399 54.572 52.037 0.227 0.000 0.702 5016 A CB -1.465 17.669 19.000 0.223 0.000 0.845 5016 A HN 0.471 nan 8.150 nan 0.000 0.478 5017 S N -1.097 114.726 115.700 0.205 0.000 2.370 5017 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 5017 S C 1.786 176.555 174.600 0.283 0.000 1.033 5017 S CA 1.614 59.998 58.200 0.306 0.000 1.011 5017 S CB -0.614 62.785 63.200 0.332 0.000 0.852 5017 S HN 0.609 nan 8.310 nan 0.000 0.457 5018 D N 0.442 120.918 120.400 0.126 0.000 2.084 5018 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 5018 D C 2.233 178.563 176.300 0.050 0.000 0.990 5018 D CA 1.176 55.213 54.000 0.062 0.000 0.826 5018 D CB -0.371 40.440 40.800 0.019 0.000 0.971 5018 D HN 0.343 nan 8.370 nan 0.000 0.453 5019 S N 0.875 116.589 115.700 0.023 0.000 2.359 5019 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 5019 S C 2.194 176.588 174.600 -0.343 0.000 1.039 5019 S CA 1.368 59.547 58.200 -0.035 0.000 1.042 5019 S CB -0.327 62.948 63.200 0.125 0.000 0.915 5019 S HN 0.364 nan 8.310 nan 0.000 0.439 5020 A N 0.380 122.757 122.820 -0.738 0.000 1.948 5020 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 5020 A C 1.965 179.453 177.584 -0.160 0.000 1.177 5020 A CA 1.949 53.356 52.037 -1.049 0.000 0.636 5020 A CB -0.939 17.697 19.000 -0.607 0.000 0.815 5020 A HN 0.640 nan 8.150 nan 0.000 0.449 5021 Y N 0.272 120.464 120.300 -0.180 0.000 2.133 5021 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 5021 Y C 2.523 178.193 175.900 -0.383 0.000 1.134 5021 Y CA 2.150 59.859 58.100 -0.652 0.000 1.133 5021 Y CB -0.341 37.564 38.460 -0.925 0.000 0.987 5021 Y HN 0.303 nan 8.280 nan 0.000 0.502 5022 Q N -0.310 119.275 119.800 -0.357 0.000 2.135 5022 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 5022 Q C 2.264 178.085 176.000 -0.298 0.000 0.981 5022 Q CA 1.884 57.489 55.803 -0.331 0.000 0.856 5022 Q CB -1.054 27.632 28.738 -0.087 0.000 0.902 5022 Q HN 0.613 nan 8.270 nan 0.000 0.425 5023 F N 1.175 120.937 119.950 -0.313 0.000 2.051 5023 F HA -0.205 4.321 4.527 -0.000 0.000 0.296 5023 F C 2.276 177.895 175.800 -0.301 0.000 1.122 5023 F CA 1.626 59.488 58.000 -0.231 0.000 1.201 5023 F CB -0.492 38.436 39.000 -0.121 0.000 0.978 5023 F HN 0.066 nan 8.300 nan 0.000 0.472 5024 A N 0.077 122.793 122.820 -0.174 0.000 1.917 5024 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 5024 A C 2.293 179.615 177.584 -0.436 0.000 1.182 5024 A CA 2.174 54.072 52.037 -0.232 0.000 0.633 5024 A CB -0.985 18.005 19.000 -0.016 0.000 0.819 5024 A HN 0.516 nan 8.150 nan 0.000 0.448 5025 K N -0.506 119.537 120.400 -0.594 0.000 2.026 5025 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 5025 K C 2.226 178.572 176.600 -0.423 0.000 1.048 5025 K CA 1.278 57.235 56.287 -0.551 0.000 0.929 5025 K CB -0.379 31.727 32.500 -0.658 0.000 0.713 5025 K HN 0.365 nan 8.250 nan 0.000 0.439 5026 A N 1.149 123.720 122.820 -0.415 0.000 1.865 5026 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 5026 A C 2.377 179.757 177.584 -0.340 0.000 1.191 5026 A CA 2.204 54.039 52.037 -0.337 0.000 0.623 5026 A CB -1.117 17.677 19.000 -0.344 0.000 0.826 5026 A HN 0.512 nan 8.150 nan 0.000 0.444 5027 A N -0.431 122.097 122.820 -0.485 0.000 1.908 5027 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 5027 A C 2.215 179.704 177.584 -0.158 0.000 1.181 5027 A CA 1.678 53.514 52.037 -0.334 0.000 0.627 5027 A CB -0.678 17.957 19.000 -0.608 0.000 0.818 5027 A HN 0.495 nan 8.150 nan 0.000 0.445 5028 L N -1.057 119.982 121.223 -0.307 0.000 2.046 5028 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 5028 L C 2.540 179.233 176.870 -0.295 0.000 1.077 5028 L CA 1.653 56.247 54.840 -0.410 0.000 0.747 5028 L CB -0.536 40.944 42.059 -0.964 0.000 0.896 5028 L HN 0.454 nan 8.230 nan 0.000 0.432 5029 E N -0.049 120.003 120.200 -0.247 0.000 2.268 5029 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 5029 E C 1.856 178.400 176.600 -0.093 0.000 0.995 5029 E CA 0.773 57.112 56.400 -0.103 0.000 0.836 5029 E CB 0.138 29.783 29.700 -0.092 0.000 0.763 5029 E HN 0.367 nan 8.360 nan 0.000 0.491 5030 K N -1.122 119.196 120.400 -0.137 0.000 2.459 5030 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 5030 K C 1.034 177.480 176.600 -0.257 0.000 1.030 5030 K CA 0.518 56.700 56.287 -0.176 0.000 1.026 5030 K CB 0.727 33.121 32.500 -0.177 0.000 0.809 5030 K HN 0.231 nan 8.250 nan 0.000 0.504 5031 G N 0.834 109.523 108.800 -0.185 0.000 2.201 5031 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.212 5031 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.212 5031 G C -0.110 174.726 174.900 -0.107 0.000 0.994 5031 G CA -0.431 44.584 45.100 -0.142 0.000 0.644 5031 G HN 0.263 nan 8.290 nan 0.000 0.508 5032 H N 1.012 120.108 119.070 0.043 0.000 2.679 5032 H HA 0.475 5.031 4.556 -0.000 0.000 0.369 5032 H C 0.361 175.756 175.328 0.112 0.000 1.178 5032 H CA 0.592 56.706 56.048 0.110 0.000 1.419 5032 H CB 1.023 30.942 29.762 0.263 0.000 1.458 5032 H HN 0.527 nan 8.280 nan 0.000 0.605 5033 E N 1.768 122.146 120.200 0.296 0.000 2.179 5033 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 5033 E C -0.730 176.047 176.600 0.294 0.000 0.945 5033 E CA -0.664 55.872 56.400 0.226 0.000 0.792 5033 E CB 0.821 30.631 29.700 0.182 0.000 1.125 5033 E HN 0.443 nan 8.360 nan 0.000 0.397 5034 I N 6.262 126.977 120.570 0.242 0.000 2.347 5034 I HA 0.084 4.254 4.170 -0.000 0.000 0.283 5034 I C 0.576 176.835 176.117 0.236 0.000 1.058 5034 I CA -0.429 61.035 61.300 0.275 0.000 1.202 5034 I CB 0.466 38.580 38.000 0.191 0.000 1.386 5034 I HN 0.736 nan 8.210 nan 0.000 0.475 5035 F N 6.491 126.521 119.950 0.133 0.000 2.126 5035 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 5035 F C 1.169 177.022 175.800 0.088 0.000 1.096 5035 F CA 1.290 59.343 58.000 0.090 0.000 1.255 5035 F CB 0.157 39.193 39.000 0.061 0.000 0.997 5035 F HN 0.385 nan 8.300 nan 0.000 0.479 5036 R N -0.441 120.146 120.500 0.145 0.000 2.633 5036 R HA 0.421 4.761 4.340 -0.000 0.000 0.255 5036 R C -2.344 174.012 176.300 0.093 0.000 1.106 5036 R CA -0.615 55.511 56.100 0.042 0.000 0.959 5036 R CB 1.411 31.743 30.300 0.053 0.000 1.259 5036 R HN -0.214 nan 8.270 nan 0.000 0.453 5037 V N 4.999 124.919 119.914 0.009 0.000 2.313 5037 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 5037 V C -0.854 175.139 176.094 -0.168 0.000 1.017 5037 V CA -0.477 61.742 62.300 -0.136 0.000 0.823 5037 V CB 0.987 32.657 31.823 -0.256 0.000 1.010 5037 V HN 0.569 nan 8.190 nan 0.000 0.443 5038 F N 6.028 125.800 119.950 -0.296 0.000 2.426 5038 F HA 0.708 5.235 4.527 -0.000 0.000 0.348 5038 F C -0.676 174.956 175.800 -0.280 0.000 1.124 5038 F CA -1.155 56.736 58.000 -0.183 0.000 1.008 5038 F CB 1.104 40.060 39.000 -0.072 0.000 1.139 5038 F HN 0.349 nan 8.300 nan 0.000 0.452 5039 F N 6.809 126.536 119.950 -0.372 0.000 2.410 5039 F HA 0.392 4.919 4.527 -0.000 0.000 0.349 5039 F C -0.693 175.053 175.800 -0.090 0.000 1.117 5039 F CA -0.528 57.377 58.000 -0.159 0.000 1.104 5039 F CB 0.837 39.728 39.000 -0.181 0.000 1.122 5039 F HN 0.406 nan 8.300 nan 0.000 0.483 5040 Y N 3.241 123.618 120.300 0.128 0.000 2.605 5040 Y HA 0.457 5.007 4.550 -0.000 0.000 0.343 5040 Y C 0.497 176.426 175.900 0.047 0.000 1.036 5040 Y CA -1.304 56.819 58.100 0.040 0.000 1.065 5040 Y CB 0.731 39.202 38.460 0.017 0.000 1.288 5040 Y HN 0.710 nan 8.280 nan 0.000 0.481 5041 H N 0.027 118.810 119.070 -0.479 0.000 1.452 5041 H HA -0.261 4.295 4.556 -0.000 0.000 0.090 5041 H C 0.426 175.691 175.328 -0.104 0.000 2.899 5041 H CA 1.287 57.140 56.048 -0.325 0.000 1.901 5041 H CB -1.016 28.617 29.762 -0.216 0.000 2.257 5041 H HN 0.709 nan 8.280 nan 0.000 0.961 5042 D N 1.178 121.647 120.400 0.116 0.000 2.354 5042 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 5042 D C 2.052 178.406 176.300 0.091 0.000 0.970 5042 D CA 1.223 55.267 54.000 0.073 0.000 0.905 5042 D CB -0.850 39.999 40.800 0.081 0.000 0.903 5042 D HN 0.593 nan 8.370 nan 0.000 0.508 5043 G N 0.604 109.500 108.800 0.161 0.000 2.479 5043 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 5043 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 5043 G C 1.758 176.735 174.900 0.128 0.000 1.115 5043 G CA 1.090 46.340 45.100 0.251 0.000 0.757 5043 G HN 0.397 nan 8.290 nan 0.000 0.560 5044 V N -1.168 118.758 119.914 0.020 0.000 2.913 5044 V HA -0.050 4.070 4.120 -0.000 0.000 0.260 5044 V C 1.691 177.627 176.094 -0.263 0.000 1.098 5044 V CA 1.805 64.022 62.300 -0.138 0.000 1.121 5044 V CB -0.821 30.948 31.823 -0.090 0.000 0.714 5044 V HN 0.414 nan 8.190 nan 0.000 0.487 5045 N N 1.286 119.885 118.700 -0.168 0.000 2.515 5045 N HA 0.018 4.757 4.740 -0.000 0.000 0.191 5045 N C 0.962 176.318 175.510 -0.256 0.000 1.182 5045 N CA 0.412 53.358 53.050 -0.173 0.000 0.879 5045 N CB -0.224 38.224 38.487 -0.065 0.000 0.984 5045 N HN 0.560 nan 8.380 nan 0.000 0.453 5046 N N 0.090 118.526 118.700 -0.441 0.000 2.336 5046 N HA -0.005 4.735 4.740 -0.000 0.000 0.189 5046 N C 0.822 175.785 175.510 -0.911 0.000 1.113 5046 N CA 0.344 53.084 53.050 -0.517 0.000 0.858 5046 N CB 0.475 38.626 38.487 -0.561 0.000 0.970 5046 N HN 0.235 nan 8.380 nan 0.000 0.471 5047 S N -1.406 113.655 115.700 -1.066 0.000 2.578 5047 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 5047 S C 0.676 174.842 174.600 -0.724 0.000 0.994 5047 S CA -0.536 56.727 58.200 -1.560 0.000 0.956 5047 S CB 0.317 62.686 63.200 -1.385 0.000 0.870 5047 S HN 0.007 nan 8.310 nan 0.000 0.494 5048 T N 2.526 116.841 114.554 -0.397 0.000 2.897 5048 T HA 0.320 4.670 4.350 -0.000 0.000 0.294 5048 T C 1.063 175.736 174.700 -0.045 0.000 1.004 5048 T CA -0.691 61.304 62.100 -0.175 0.000 1.106 5048 T CB 0.745 69.544 68.868 -0.115 0.000 0.949 5048 T HN 0.591 nan 8.240 nan 0.000 0.520 5049 R N 4.189 124.700 120.500 0.018 0.000 2.334 5049 R HA 0.271 4.611 4.340 -0.000 0.000 0.220 5049 R C 1.048 177.388 176.300 0.068 0.000 0.917 5049 R CA 0.182 56.340 56.100 0.098 0.000 1.073 5049 R CB -0.151 30.155 30.300 0.010 0.000 1.056 5049 R HN 0.544 nan 8.270 nan 0.000 0.506 5050 L N 2.027 123.269 121.223 0.031 0.000 2.629 5050 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 5050 L C 0.489 177.374 176.870 0.026 0.000 1.151 5050 L CA -0.158 54.695 54.840 0.021 0.000 0.924 5050 L CB -0.041 42.015 42.059 -0.005 0.000 1.137 5050 L HN 0.249 nan 8.230 nan 0.000 0.457 5051 T N -2.945 111.639 114.554 0.050 0.000 2.913 5051 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 5051 T C 0.328 175.044 174.700 0.027 0.000 1.008 5051 T CA -0.293 61.812 62.100 0.008 0.000 1.067 5051 T CB 1.765 70.619 68.868 -0.023 0.000 0.996 5051 T HN -0.018 nan 8.240 nan 0.000 0.513 5052 T N 3.289 117.818 114.554 -0.043 0.000 3.428 5052 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 5052 T C -2.618 172.023 174.700 -0.098 0.000 1.323 5052 T CA -0.799 61.292 62.100 -0.015 0.000 1.647 5052 T CB 0.300 69.168 68.868 0.001 0.000 0.871 5052 T HN 0.624 nan 8.240 nan 0.000 0.627 5053 P HA 0.382 nan 4.420 nan 0.000 0.272 5053 P C -2.685 174.542 177.300 -0.121 0.000 1.223 5053 P CA -1.380 61.573 63.100 -0.245 0.000 0.784 5053 P CB -0.292 31.228 31.700 -0.299 0.000 0.923 5054 P HA 0.042 nan 4.420 nan 0.000 0.263 5054 P C 0.581 177.874 177.300 -0.012 0.000 1.195 5054 P CA 0.231 63.294 63.100 -0.062 0.000 0.762 5054 P CB 0.300 31.957 31.700 -0.072 0.000 0.799 5055 Q N 1.761 121.566 119.800 0.008 0.000 2.291 5055 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 5055 Q C 1.032 177.049 176.000 0.028 0.000 0.976 5055 Q CA 1.385 57.207 55.803 0.032 0.000 0.875 5055 Q CB -0.153 28.601 28.738 0.027 0.000 0.927 5055 Q HN 0.610 nan 8.270 nan 0.000 0.450 5056 D N -0.550 119.860 120.400 0.015 0.000 2.340 5056 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 5056 D C 0.009 176.322 176.300 0.023 0.000 1.039 5056 D CA 0.281 54.291 54.000 0.016 0.000 0.866 5056 D CB 0.180 40.985 40.800 0.008 0.000 0.913 5056 D HN -0.021 nan 8.370 nan 0.000 0.523 5057 D N 0.150 120.569 120.400 0.031 0.000 2.531 5057 D HA 0.205 4.845 4.640 -0.000 0.000 0.244 5057 D C -0.297 176.047 176.300 0.073 0.000 1.090 5057 D CA -0.763 53.267 54.000 0.049 0.000 0.989 5057 D CB 1.736 42.567 40.800 0.051 0.000 1.433 5057 D HN -0.116 nan 8.370 nan 0.000 0.492 5058 R N 1.435 121.984 120.500 0.081 0.000 2.679 5058 R HA 0.039 4.379 4.340 -0.000 0.000 0.268 5058 R C -0.563 175.820 176.300 0.138 0.000 1.044 5058 R CA 0.109 56.251 56.100 0.071 0.000 1.105 5058 R CB -0.126 30.169 30.300 -0.009 0.000 0.989 5058 R HN 0.482 nan 8.270 nan 0.000 0.447 5059 H N 4.567 123.654 119.070 0.029 0.000 2.746 5059 H HA 0.225 4.781 4.556 -0.000 0.000 0.269 5059 H C 1.090 176.412 175.328 -0.010 0.000 1.248 5059 H CA -0.417 55.675 56.048 0.073 0.000 1.258 5059 H CB 0.230 30.020 29.762 0.046 0.000 1.441 5059 H HN 0.674 nan 8.280 nan 0.000 0.508 5060 I N 3.371 123.960 120.570 0.032 0.000 2.151 5060 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 5060 I C 2.115 178.329 176.117 0.162 0.000 1.080 5060 I CA 1.007 62.264 61.300 -0.071 0.000 1.339 5060 I CB -0.006 37.807 38.000 -0.312 0.000 1.039 5060 I HN 0.348 nan 8.210 nan 0.000 0.409 5061 V N 0.860 120.939 119.914 0.275 0.000 2.270 5061 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 5061 V C 2.154 178.421 176.094 0.288 0.000 1.043 5061 V CA 1.957 64.444 62.300 0.312 0.000 1.014 5061 V CB -0.845 31.121 31.823 0.237 0.000 0.645 5061 V HN 0.425 nan 8.190 nan 0.000 0.447 5062 N N 0.048 118.923 118.700 0.291 0.000 2.166 5062 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 5062 N C 1.956 177.464 175.510 -0.002 0.000 1.019 5062 N CA 1.150 54.201 53.050 0.001 0.000 0.856 5062 N CB -0.402 37.864 38.487 -0.369 0.000 0.993 5062 N HN 0.373 nan 8.380 nan 0.000 0.426 5063 R N -0.309 120.165 120.500 -0.043 0.000 2.094 5063 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 5063 R C 2.146 178.343 176.300 -0.172 0.000 1.137 5063 R CA 1.465 57.414 56.100 -0.253 0.000 0.943 5063 R CB -0.549 29.358 30.300 -0.654 0.000 0.850 5063 R HN 0.386 nan 8.270 nan 0.000 0.433 5064 W N 0.313 121.567 121.300 -0.076 0.000 2.335 5064 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 5064 W C 2.583 179.077 176.519 -0.042 0.000 1.213 5064 W CA 1.287 58.661 57.345 0.048 0.000 1.274 5064 W CB -0.371 29.182 29.460 0.155 0.000 1.148 5064 W HN 0.239 nan 8.180 nan 0.000 0.498 5065 A N 0.476 123.369 122.820 0.121 0.000 1.883 5065 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 5065 A C 1.714 179.324 177.584 0.043 0.000 1.186 5065 A CA 2.088 54.099 52.037 -0.042 0.000 0.624 5065 A CB -0.955 17.938 19.000 -0.178 0.000 0.822 5065 A HN 0.429 nan 8.150 nan 0.000 0.444 5066 E N -0.795 119.438 120.200 0.055 0.000 2.085 5066 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 5066 E C 1.928 178.594 176.600 0.109 0.000 0.994 5066 E CA 1.287 57.724 56.400 0.061 0.000 0.801 5066 E CB -0.308 29.414 29.700 0.038 0.000 0.743 5066 E HN 0.488 nan 8.360 nan 0.000 0.453 5067 L N 0.857 122.187 121.223 0.178 0.000 2.093 5067 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 5067 L C 2.195 179.225 176.870 0.267 0.000 1.085 5067 L CA 1.728 56.731 54.840 0.271 0.000 0.755 5067 L CB -0.449 41.791 42.059 0.303 0.000 0.904 5067 L HN 0.044 nan 8.230 nan 0.000 0.435 5068 A N -0.977 121.956 122.820 0.188 0.000 1.930 5068 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 5068 A C 2.225 179.857 177.584 0.079 0.000 1.175 5068 A CA 1.561 53.666 52.037 0.113 0.000 0.627 5068 A CB -0.537 18.452 19.000 -0.017 0.000 0.815 5068 A HN 0.509 nan 8.150 nan 0.000 0.443 5069 E N -0.033 120.203 120.200 0.061 0.000 2.028 5069 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 5069 E C 2.166 178.765 176.600 -0.001 0.000 0.988 5069 E CA 1.764 58.182 56.400 0.031 0.000 0.799 5069 E CB -0.412 29.306 29.700 0.030 0.000 0.755 5069 E HN 0.667 nan 8.360 nan 0.000 0.447 5070 Q N -1.160 118.626 119.800 -0.022 0.000 2.061 5070 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 5070 Q C 0.885 176.697 176.000 -0.313 0.000 0.984 5070 Q CA 1.687 57.371 55.803 -0.199 0.000 0.846 5070 Q CB -0.094 28.470 28.738 -0.290 0.000 0.902 5070 Q HN 0.450 nan 8.270 nan 0.000 0.421 5071 Y N 0.274 120.588 120.300 0.023 0.000 2.607 5071 Y HA 0.244 4.794 4.550 -0.000 0.000 0.266 5071 Y C -0.457 175.457 175.900 0.024 0.000 1.178 5071 Y CA -0.168 57.947 58.100 0.025 0.000 1.226 5071 Y CB 0.537 39.016 38.460 0.031 0.000 1.144 5071 Y HN 0.129 nan 8.280 nan 0.000 0.528 5072 E N 0.900 121.168 120.200 0.115 0.000 2.228 5072 E HA -0.227 4.123 4.350 -0.000 0.000 0.213 5072 E C -0.764 175.877 176.600 0.069 0.000 1.282 5072 E CA 0.073 56.515 56.400 0.070 0.000 0.707 5072 E CB -1.480 28.249 29.700 0.048 0.000 1.150 5072 E HN 0.494 nan 8.360 nan 0.000 0.362 5073 L N 0.411 121.684 121.223 0.084 0.000 2.417 5073 L HA 0.238 4.578 4.340 -0.000 0.000 0.268 5073 L C 0.694 177.556 176.870 -0.013 0.000 1.158 5073 L CA -0.345 54.527 54.840 0.053 0.000 0.819 5073 L CB 0.392 42.511 42.059 0.100 0.000 1.112 5073 L HN 0.033 nan 8.230 nan 0.000 0.458 5074 D N 3.609 123.979 120.400 -0.049 0.000 2.428 5074 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 5074 D C -0.611 175.656 176.300 -0.055 0.000 1.123 5074 D CA -0.173 53.784 54.000 -0.073 0.000 0.869 5074 D CB 0.592 41.307 40.800 -0.140 0.000 1.032 5074 D HN 0.252 nan 8.370 nan 0.000 0.506 5075 M N 3.768 123.328 119.600 -0.068 0.000 2.061 5075 M HA 0.320 4.800 4.480 -0.000 0.000 0.346 5075 M C -0.756 175.587 176.300 0.070 0.000 1.112 5075 M CA -0.996 54.282 55.300 -0.038 0.000 1.021 5075 M CB 1.610 34.050 32.600 -0.266 0.000 1.530 5075 M HN 0.038 nan 8.290 nan 0.000 0.437 5076 V N 4.118 124.083 119.914 0.085 0.000 2.547 5076 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 5076 V C -0.082 175.925 176.094 -0.146 0.000 1.040 5076 V CA -0.800 61.502 62.300 0.003 0.000 0.913 5076 V CB 2.247 34.092 31.823 0.038 0.000 0.992 5076 V HN 0.607 nan 8.190 nan 0.000 0.449 5077 V N 2.891 122.711 119.914 -0.155 0.000 2.407 5077 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 5077 V C 0.194 176.156 176.094 -0.220 0.000 1.018 5077 V CA -0.654 61.527 62.300 -0.199 0.000 0.842 5077 V CB 1.499 33.263 31.823 -0.099 0.000 0.996 5077 V HN 1.097 nan 8.190 nan 0.000 0.426 5078 C N 5.246 124.384 119.300 -0.271 0.000 2.592 5078 C HA 0.143 4.603 4.460 -0.000 0.000 0.408 5078 C C 2.112 177.143 174.990 0.069 0.000 1.436 5078 C CA 0.820 59.867 59.018 0.049 0.000 1.595 5078 C CB -0.107 27.855 27.740 0.369 0.000 2.487 5078 C HN 0.892 nan 8.230 nan 0.000 0.610 5079 V N 6.746 126.709 119.914 0.082 0.000 2.287 5079 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 5079 V C 2.431 178.562 176.094 0.062 0.000 1.053 5079 V CA 2.880 65.214 62.300 0.057 0.000 1.027 5079 V CB -0.859 30.998 31.823 0.057 0.000 0.646 5079 V HN 1.087 nan 8.190 nan 0.000 0.447 5080 A N -0.213 122.665 122.820 0.096 0.000 1.908 5080 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 5080 A C 2.423 180.044 177.584 0.062 0.000 1.181 5080 A CA 2.391 54.480 52.037 0.087 0.000 0.627 5080 A CB -1.064 18.009 19.000 0.123 0.000 0.818 5080 A HN 0.861 nan 8.150 nan 0.000 0.445 5081 A N -0.303 122.561 122.820 0.072 0.000 1.898 5081 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 5081 A C 2.503 180.081 177.584 -0.010 0.000 1.181 5081 A CA 1.963 53.998 52.037 -0.004 0.000 0.620 5081 A CB -0.993 17.979 19.000 -0.047 0.000 0.819 5081 A HN 1.061 nan 8.150 nan 0.000 0.442 5082 A N -0.615 122.203 122.820 -0.003 0.000 1.933 5082 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 5082 A C 2.109 179.683 177.584 -0.016 0.000 1.175 5082 A CA 1.625 53.646 52.037 -0.025 0.000 0.628 5082 A CB -0.549 18.431 19.000 -0.033 0.000 0.814 5082 A HN 0.661 nan 8.150 nan 0.000 0.444 5083 Q N -1.036 118.764 119.800 0.000 0.000 2.084 5083 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 5083 Q C 2.356 178.355 176.000 -0.002 0.000 0.978 5083 Q CA 1.532 57.336 55.803 0.002 0.000 0.844 5083 Q CB -0.172 28.574 28.738 0.013 0.000 0.898 5083 Q HN 0.640 nan 8.270 nan 0.000 0.426 5084 R N 0.460 120.960 120.500 -0.000 0.000 2.115 5084 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 5084 R C 1.662 177.956 176.300 -0.009 0.000 1.111 5084 R CA 1.130 57.228 56.100 -0.003 0.000 0.976 5084 R CB 0.225 30.524 30.300 -0.002 0.000 0.870 5084 R HN 0.098 nan 8.270 nan 0.000 0.445 5085 R N -2.106 118.385 120.500 -0.016 0.000 2.335 5085 R HA 0.194 4.534 4.340 -0.000 0.000 0.210 5085 R C 0.536 176.820 176.300 -0.026 0.000 0.892 5085 R CA 0.564 56.652 56.100 -0.020 0.000 1.048 5085 R CB 1.329 31.614 30.300 -0.025 0.000 1.067 5085 R HN 0.325 nan 8.270 nan 0.000 0.524 5086 G N 1.221 110.005 108.800 -0.027 0.000 2.151 5086 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.156 5086 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.156 5086 G C -0.323 174.551 174.900 -0.043 0.000 1.017 5086 G CA -0.719 44.363 45.100 -0.030 0.000 0.686 5086 G HN 0.040 nan 8.290 nan 0.000 0.503 5087 I N 1.615 122.153 120.570 -0.052 0.000 2.291 5087 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 5087 I C 0.375 176.461 176.117 -0.051 0.000 1.050 5087 I CA -1.081 60.176 61.300 -0.073 0.000 1.245 5087 I CB 1.010 38.946 38.000 -0.106 0.000 1.405 5087 I HN -0.076 nan 8.210 nan 0.000 0.478 5088 V N 6.728 126.616 119.914 -0.044 0.000 2.540 5088 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 5088 V C -0.070 176.010 176.094 -0.023 0.000 1.035 5088 V CA -0.733 61.550 62.300 -0.028 0.000 0.873 5088 V CB 2.141 33.951 31.823 -0.021 0.000 0.992 5088 V HN 0.747 nan 8.190 nan 0.000 0.428 5089 D N 2.488 122.881 120.400 -0.012 0.000 2.616 5089 D HA 0.277 4.916 4.640 -0.000 0.000 0.260 5089 D C 0.975 177.274 176.300 -0.001 0.000 1.158 5089 D CA -0.630 53.367 54.000 -0.004 0.000 1.085 5089 D CB 0.980 41.784 40.800 0.007 0.000 1.222 5089 D HN 0.318 nan 8.370 nan 0.000 0.626 5090 E N -0.071 120.131 120.200 0.003 0.000 2.033 5090 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 5090 E C 2.067 178.670 176.600 0.004 0.000 1.011 5090 E CA 2.466 58.868 56.400 0.003 0.000 0.815 5090 E CB -1.012 28.691 29.700 0.006 0.000 0.755 5090 E HN 0.623 nan 8.360 nan 0.000 0.451 5091 G N 0.672 109.477 108.800 0.008 0.000 2.545 5091 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 5091 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 5091 G C 1.449 176.353 174.900 0.007 0.000 1.218 5091 G CA 1.084 46.190 45.100 0.009 0.000 0.787 5091 G HN 0.261 nan 8.290 nan 0.000 0.571 5092 E N 0.907 121.111 120.200 0.006 0.000 2.086 5092 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 5092 E C 2.945 179.546 176.600 0.001 0.000 1.012 5092 E CA 1.292 57.695 56.400 0.004 0.000 0.812 5092 E CB -0.718 28.983 29.700 0.000 0.000 0.743 5092 E HN 0.382 nan 8.360 nan 0.000 0.453 5093 A N 0.795 123.614 122.820 -0.001 0.000 1.933 5093 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 5093 A C 2.399 179.983 177.584 -0.000 0.000 1.175 5093 A CA 2.054 54.090 52.037 -0.003 0.000 0.628 5093 A CB -0.502 18.495 19.000 -0.005 0.000 0.814 5093 A HN 0.264 nan 8.150 nan 0.000 0.444 5094 S N -0.619 115.082 115.700 0.002 0.000 2.377 5094 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 5094 S C 2.181 176.783 174.600 0.004 0.000 1.030 5094 S CA 1.090 59.291 58.200 0.003 0.000 0.970 5094 S CB -0.275 62.927 63.200 0.004 0.000 0.830 5094 S HN 0.647 nan 8.310 nan 0.000 0.473 5095 R N 0.959 121.462 120.500 0.005 0.000 2.073 5095 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 5095 R C 1.830 178.134 176.300 0.006 0.000 1.120 5095 R CA 1.729 57.833 56.100 0.007 0.000 0.967 5095 R CB -0.502 29.804 30.300 0.009 0.000 0.862 5095 R HN 0.546 nan 8.270 nan 0.000 0.436 5096 N N -0.214 118.489 118.700 0.004 0.000 2.373 5096 N HA 0.054 4.794 4.740 -0.000 0.000 0.181 5096 N C 0.169 175.680 175.510 0.002 0.000 1.082 5096 N CA 0.231 53.283 53.050 0.003 0.000 0.885 5096 N CB 0.770 39.258 38.487 0.002 0.000 0.977 5096 N HN 0.272 nan 8.380 nan 0.000 0.462 5097 G N 2.078 110.879 108.800 0.001 0.000 2.385 5097 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.294 5097 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.294 5097 G C -0.535 174.364 174.900 -0.002 0.000 1.070 5097 G CA 0.039 45.139 45.100 0.000 0.000 1.172 5097 G HN 0.145 nan 8.290 nan 0.000 0.516 5098 K N -0.049 120.349 120.400 -0.003 0.000 2.221 5098 K HA 0.438 4.758 4.320 -0.000 0.000 0.243 5098 K C 0.548 177.145 176.600 -0.005 0.000 0.968 5098 K CA -0.290 55.994 56.287 -0.005 0.000 0.846 5098 K CB 1.507 34.002 32.500 -0.007 0.000 1.141 5098 K HN 0.293 nan 8.250 nan 0.000 0.434 5099 D N -0.843 119.553 120.400 -0.006 0.000 2.325 5099 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 5099 D C -0.116 176.179 176.300 -0.008 0.000 1.096 5099 D CA -0.343 53.653 54.000 -0.006 0.000 0.844 5099 D CB 0.443 41.239 40.800 -0.006 0.000 0.925 5099 D HN 0.525 nan 8.370 nan 0.000 0.513 5100 A N -0.342 122.473 122.820 -0.009 0.000 2.583 5100 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 5100 A C -0.589 176.986 177.584 -0.014 0.000 1.045 5100 A CA -0.603 51.427 52.037 -0.012 0.000 0.672 5100 A CB 0.842 19.834 19.000 -0.013 0.000 1.283 5100 A HN 0.246 nan 8.150 nan 0.000 0.419 5101 T N -0.989 113.556 114.554 -0.016 0.000 2.932 5101 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 5101 T C 0.040 174.725 174.700 -0.025 0.000 1.039 5101 T CA -0.049 62.040 62.100 -0.020 0.000 1.024 5101 T CB 1.640 70.498 68.868 -0.017 0.000 1.090 5101 T HN 1.231 nan 8.240 nan 0.000 0.496 5102 N N 0.794 119.474 118.700 -0.032 0.000 2.067 5102 N HA 0.107 4.847 4.740 -0.000 0.000 0.227 5102 N C 0.141 175.622 175.510 -0.048 0.000 1.348 5102 N CA -0.434 52.593 53.050 -0.038 0.000 0.879 5102 N CB -0.094 38.369 38.487 -0.040 0.000 1.109 5102 N HN 0.718 nan 8.380 nan 0.000 0.501 5103 I N 2.189 122.729 120.570 -0.050 0.000 2.754 5103 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 5103 I C 0.244 176.366 176.117 0.007 0.000 1.166 5103 I CA -0.156 61.110 61.300 -0.058 0.000 1.417 5103 I CB 0.588 38.563 38.000 -0.042 0.000 1.382 5103 I HN 0.164 nan 8.210 nan 0.000 0.588 5104 H N 9.110 128.137 119.070 -0.072 0.000 2.690 5104 H HA 0.212 4.768 4.556 -0.000 0.000 0.314 5104 H C -1.814 173.611 175.328 0.162 0.000 1.069 5104 H CA -2.059 54.027 56.048 0.064 0.000 1.436 5104 H CB 1.443 31.282 29.762 0.129 0.000 1.462 5104 H HN 0.421 nan 8.280 nan 0.000 0.511 5105 P HA -0.206 nan 4.420 nan 0.000 0.218 5105 P C 1.064 178.538 177.300 0.290 0.000 1.146 5105 P CA 1.043 64.238 63.100 0.159 0.000 0.820 5105 P CB 0.462 32.174 31.700 0.019 0.000 0.778 5106 K N -1.062 119.672 120.400 0.557 0.000 2.504 5106 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 5106 K C 0.478 177.107 176.600 0.049 0.000 1.036 5106 K CA 0.195 56.625 56.287 0.238 0.000 0.984 5106 K CB -0.356 32.199 32.500 0.091 0.000 0.788 5106 K HN 0.238 nan 8.250 nan 0.000 0.488 5107 F N 0.936 120.932 119.950 0.076 0.000 2.522 5107 F HA 0.382 4.909 4.527 -0.000 0.000 0.324 5107 F C 0.517 176.321 175.800 0.006 0.000 1.077 5107 F CA -1.202 56.801 58.000 0.004 0.000 0.944 5107 F CB 1.248 40.200 39.000 -0.079 0.000 1.175 5107 F HN -0.191 nan 8.300 nan 0.000 0.468 5108 R N 2.434 123.041 120.500 0.178 0.000 2.621 5108 R HA 0.727 5.067 4.340 -0.000 0.000 0.292 5108 R C -1.500 174.840 176.300 0.066 0.000 0.969 5108 R CA -0.651 55.508 56.100 0.099 0.000 0.887 5108 R CB 1.478 31.817 30.300 0.066 0.000 1.180 5108 R HN 0.665 nan 8.270 nan 0.000 0.450 5109 I N 2.168 122.764 120.570 0.044 0.000 2.529 5109 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 5109 I C 0.247 176.387 176.117 0.039 0.000 1.082 5109 I CA 0.184 61.498 61.300 0.023 0.000 1.406 5109 I CB 1.594 39.602 38.000 0.014 0.000 1.405 5109 I HN 0.761 nan 8.210 nan 0.000 0.548 5110 S N 2.879 118.609 115.700 0.049 0.000 2.688 5110 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 5110 S C -0.402 174.274 174.600 0.128 0.000 1.175 5110 S CA -0.446 57.807 58.200 0.088 0.000 0.818 5110 S CB 1.630 64.900 63.200 0.116 0.000 1.157 5110 S HN 0.749 nan 8.310 nan 0.000 0.482 5111 G N 0.807 109.689 108.800 0.137 0.000 2.476 5111 G HA2 0.441 4.401 3.960 -0.000 0.000 0.286 5111 G HA3 0.441 4.401 3.960 -0.000 0.000 0.286 5111 G C 0.618 175.639 174.900 0.200 0.000 1.177 5111 G CA -0.487 44.696 45.100 0.139 0.000 0.870 5111 G HN 0.570 nan 8.290 nan 0.000 0.528 5112 L N 2.046 123.359 121.223 0.150 0.000 2.261 5112 L HA -0.011 4.329 4.340 -0.000 0.000 0.216 5112 L C 2.757 179.551 176.870 -0.126 0.000 1.114 5112 L CA 2.129 56.989 54.840 0.034 0.000 0.777 5112 L CB -0.858 41.173 42.059 -0.047 0.000 0.910 5112 L HN 0.657 nan 8.230 nan 0.000 0.440 5113 G N -1.667 107.110 108.800 -0.038 0.000 2.479 5113 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 5113 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 5113 G C 1.404 176.264 174.900 -0.068 0.000 1.115 5113 G CA 0.334 45.399 45.100 -0.058 0.000 0.757 5113 G HN 0.413 nan 8.290 nan 0.000 0.560 5114 Q N -0.553 119.240 119.800 -0.012 0.000 2.230 5114 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 5114 Q C 2.473 178.378 176.000 -0.157 0.000 0.963 5114 Q CA 0.501 56.328 55.803 0.040 0.000 0.866 5114 Q CB -0.250 28.634 28.738 0.243 0.000 0.931 5114 Q HN 0.524 nan 8.270 nan 0.000 0.452 5115 L N -0.025 120.806 121.223 -0.653 0.000 1.973 5115 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 5115 L C 2.194 178.821 176.870 -0.405 0.000 1.073 5115 L CA 1.494 55.760 54.840 -0.957 0.000 0.746 5115 L CB -0.925 40.255 42.059 -1.465 0.000 0.891 5115 L HN -0.084 nan 8.230 nan 0.000 0.433 5116 V N 0.196 119.911 119.914 -0.331 0.000 2.324 5116 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 5116 V C 2.750 178.772 176.094 -0.120 0.000 1.060 5116 V CA 2.003 64.185 62.300 -0.195 0.000 1.042 5116 V CB -0.911 30.818 31.823 -0.157 0.000 0.650 5116 V HN 0.550 nan 8.190 nan 0.000 0.450 5117 E N 0.304 120.456 120.200 -0.079 0.000 2.097 5117 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 5117 E C 2.294 178.912 176.600 0.030 0.000 1.000 5117 E CA 1.897 58.297 56.400 -0.001 0.000 0.804 5117 E CB -0.267 29.472 29.700 0.065 0.000 0.740 5117 E HN 0.575 nan 8.360 nan 0.000 0.454 5118 A N 0.920 123.792 122.820 0.086 0.000 1.898 5118 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 5118 A C 2.433 179.994 177.584 -0.039 0.000 1.181 5118 A CA 1.923 54.062 52.037 0.171 0.000 0.620 5118 A CB -0.641 18.526 19.000 0.277 0.000 0.819 5118 A HN 0.318 nan 8.150 nan 0.000 0.442 5119 A N 0.006 122.783 122.820 -0.071 0.000 1.986 5119 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 5119 A C 2.084 179.596 177.584 -0.121 0.000 1.171 5119 A CA 1.726 53.707 52.037 -0.093 0.000 0.640 5119 A CB -0.606 18.329 19.000 -0.108 0.000 0.811 5119 A HN 0.536 nan 8.150 nan 0.000 0.451 5120 I N -1.175 119.314 120.570 -0.135 0.000 2.333 5120 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 5120 I C 2.548 178.533 176.117 -0.220 0.000 1.106 5120 I CA 0.858 62.069 61.300 -0.148 0.000 1.411 5120 I CB -0.323 37.606 38.000 -0.119 0.000 1.082 5120 I HN 0.277 nan 8.210 nan 0.000 0.420 5121 Q N 1.045 120.633 119.800 -0.353 0.000 2.172 5121 Q HA 0.120 4.460 4.340 -0.000 0.000 0.200 5121 Q C 1.017 176.698 176.000 -0.531 0.000 0.964 5121 Q CA 0.702 56.157 55.803 -0.580 0.000 0.855 5121 Q CB -0.318 27.667 28.738 -1.256 0.000 0.918 5121 Q HN 0.444 nan 8.270 nan 0.000 0.444 5122 A N 1.327 123.899 122.820 -0.413 0.000 2.322 5122 A HA 0.142 4.462 4.320 -0.000 0.000 0.269 5122 A C 0.512 177.977 177.584 -0.197 0.000 1.094 5122 A CA -0.387 51.505 52.037 -0.242 0.000 0.807 5122 A CB 0.446 19.401 19.000 -0.074 0.000 1.047 5122 A HN 0.046 nan 8.150 nan 0.000 0.487 5123 D N 0.253 120.520 120.400 -0.222 0.000 2.234 5123 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 5123 D C 0.154 176.336 176.300 -0.196 0.000 0.962 5123 D CA 1.065 54.934 54.000 -0.219 0.000 0.855 5123 D CB 0.243 40.878 40.800 -0.275 0.000 0.951 5123 D HN 0.347 nan 8.370 nan 0.000 0.500 5124 R N 0.370 120.748 120.500 -0.204 0.000 2.673 5124 R HA 0.437 4.777 4.340 -0.000 0.000 0.281 5124 R C -1.125 175.214 176.300 0.066 0.000 0.991 5124 R CA -0.878 55.186 56.100 -0.061 0.000 0.896 5124 R CB 2.147 32.443 30.300 -0.007 0.000 1.201 5124 R HN -0.035 nan 8.270 nan 0.000 0.457 5125 L N 2.554 123.799 121.223 0.036 0.000 2.324 5125 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 5125 L C -1.198 175.657 176.870 -0.024 0.000 1.012 5125 L CA -0.555 54.300 54.840 0.025 0.000 0.859 5125 L CB 1.616 43.658 42.059 -0.028 0.000 1.224 5125 L HN 0.319 nan 8.230 nan 0.000 0.429 5126 V N 5.854 125.748 119.914 -0.033 0.000 2.350 5126 V HA 0.434 4.554 4.120 -0.000 0.000 0.276 5126 V C 0.013 175.927 176.094 -0.301 0.000 1.028 5126 V CA -0.661 61.478 62.300 -0.269 0.000 0.860 5126 V CB 1.392 32.932 31.823 -0.472 0.000 0.990 5126 V HN 0.467 nan 8.190 nan 0.000 0.453 5127 V N 5.924 125.608 119.914 -0.383 0.000 2.394 5127 V HA 0.487 4.607 4.120 -0.000 0.000 0.282 5127 V C -0.526 175.292 176.094 -0.461 0.000 1.031 5127 V CA -0.310 61.837 62.300 -0.253 0.000 0.881 5127 V CB 1.225 32.974 31.823 -0.125 0.000 0.982 5127 V HN 0.675 nan 8.190 nan 0.000 0.451 5128 F N 3.496 123.424 119.950 -0.036 0.000 2.403 5128 F HA 0.795 5.322 4.527 -0.000 0.000 0.355 5128 F C 0.759 176.574 175.800 0.024 0.000 1.119 5128 F CA -0.146 57.847 58.000 -0.011 0.000 1.007 5128 F CB 1.859 40.865 39.000 0.011 0.000 1.194 5128 F HN 0.655 nan 8.300 nan 0.000 0.443 5129 G N 1.581 110.458 108.800 0.129 0.000 3.003 5129 G HA2 0.286 4.246 3.960 -0.000 0.000 0.243 5129 G HA3 0.286 4.246 3.960 -0.000 0.000 0.243 5129 G C -1.661 173.234 174.900 -0.008 0.000 1.176 5129 G CA -0.371 44.769 45.100 0.066 0.000 0.812 5129 G HN 0.355 nan 8.290 nan 0.000 0.584 5130 D N 0.000 120.335 120.400 -0.109 0.000 6.856 5130 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5130 D CA 0.000 53.895 54.000 -0.175 0.000 0.868 5130 D CB 0.000 40.588 40.800 -0.353 0.000 0.688 5130 D HN 0.000 nan 8.370 nan 0.000 0.683