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 3gfl_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRAKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.005 0.000 1.382 6 E CA 0.000 56.403 56.400 0.004 0.000 0.976 6 E CB 0.000 29.702 29.700 0.003 0.000 0.812 7 N N 0.599 119.302 118.700 0.005 0.000 2.069 7 N HA -0.125 4.625 4.740 0.016 0.000 0.191 7 N C 1.587 177.101 175.510 0.006 0.000 1.031 7 N CA 1.508 54.562 53.050 0.005 0.000 0.852 7 N CB -0.242 38.248 38.487 0.005 0.000 1.018 7 N HN 0.252 nan 8.380 nan 0.000 0.423 8 R N 0.400 120.903 120.500 0.004 0.000 2.120 8 R HA 0.073 4.423 4.340 0.016 0.000 0.234 8 R C 2.260 178.563 176.300 0.004 0.000 1.123 8 R CA 0.663 56.765 56.100 0.004 0.000 0.975 8 R CB -0.222 30.078 30.300 0.002 0.000 0.866 8 R HN 0.271 nan 8.270 nan 0.000 0.446 9 I N 0.477 121.050 120.570 0.005 0.000 2.202 9 I HA -0.281 3.899 4.170 0.016 0.000 0.242 9 I C 2.702 178.824 176.117 0.009 0.000 1.091 9 I CA 1.273 62.576 61.300 0.006 0.000 1.368 9 I CB -0.244 37.759 38.000 0.006 0.000 1.058 9 I HN 0.251 nan 8.210 nan 0.000 0.410 10 Q N 1.047 120.852 119.800 0.009 0.000 2.224 10 Q HA -0.180 4.170 4.340 0.016 0.000 0.203 10 Q C 2.278 178.287 176.000 0.014 0.000 0.970 10 Q CA 1.271 57.081 55.803 0.012 0.000 0.865 10 Q CB 0.101 28.845 28.738 0.011 0.000 0.922 10 Q HN 0.520 nan 8.270 nan 0.000 0.445 11 I N 0.070 120.648 120.570 0.013 0.000 2.179 11 I HA -0.287 3.893 4.170 0.016 0.000 0.242 11 I C 2.002 178.130 176.117 0.018 0.000 1.088 11 I CA 0.849 62.158 61.300 0.015 0.000 1.357 11 I CB -0.128 37.879 38.000 0.012 0.000 1.051 11 I HN 0.372 nan 8.210 nan 0.000 0.409 12 M N 0.227 119.836 119.600 0.014 0.000 2.175 12 M HA -0.113 4.377 4.480 0.016 0.000 0.264 12 M C 2.623 178.936 176.300 0.022 0.000 1.063 12 M CA 1.755 57.063 55.300 0.014 0.000 1.119 12 M CB -1.606 30.997 32.600 0.005 0.000 1.377 12 M HN 0.311 nan 8.290 nan 0.000 0.415 13 S N -0.880 114.833 115.700 0.022 0.000 2.406 13 S HA -0.071 4.409 4.470 0.016 0.000 0.228 13 S C 1.919 176.541 174.600 0.037 0.000 1.020 13 S CA 1.537 59.754 58.200 0.029 0.000 0.965 13 S CB -0.931 62.283 63.200 0.024 0.000 0.798 13 S HN 0.430 nan 8.310 nan 0.000 0.488 14 T N 2.694 117.268 114.554 0.033 0.000 2.821 14 T HA 0.192 4.552 4.350 0.016 0.000 0.267 14 T C 1.687 176.417 174.700 0.051 0.000 1.046 14 T CA 1.182 63.303 62.100 0.036 0.000 1.139 14 T CB -0.430 68.454 68.868 0.027 0.000 0.871 14 T HN 0.364 nan 8.240 nan 0.000 0.454 15 I N 1.326 121.928 120.570 0.053 0.000 2.286 15 I HA -0.206 3.974 4.170 0.016 0.000 0.248 15 I C 2.862 179.046 176.117 0.111 0.000 1.115 15 I CA 1.068 62.412 61.300 0.073 0.000 1.392 15 I CB -0.408 37.624 38.000 0.054 0.000 1.065 15 I HN 0.208 nan 8.210 nan 0.000 0.418 16 A N 0.773 123.650 122.820 0.094 0.000 1.877 16 A HA -0.217 4.113 4.320 0.016 0.000 0.216 16 A C 2.310 179.988 177.584 0.157 0.000 1.186 16 A CA 1.566 53.680 52.037 0.129 0.000 0.620 16 A CB -0.412 18.640 19.000 0.086 0.000 0.822 16 A HN 0.303 nan 8.150 nan 0.000 0.443 17 K N -0.454 120.006 120.400 0.099 0.000 2.097 17 K HA -0.033 4.297 4.320 0.016 0.000 0.206 17 K C 1.804 178.444 176.600 0.067 0.000 1.049 17 K CA 1.431 57.762 56.287 0.074 0.000 0.933 17 K CB -0.351 32.176 32.500 0.045 0.000 0.717 17 K HN 0.530 nan 8.250 nan 0.000 0.442 18 I N 0.087 120.704 120.570 0.077 0.000 2.179 18 I HA -0.311 3.869 4.170 0.016 0.000 0.242 18 I C 2.382 178.540 176.117 0.070 0.000 1.088 18 I CA 1.262 62.596 61.300 0.057 0.000 1.357 18 I CB -0.304 37.736 38.000 0.066 0.000 1.051 18 I HN 0.155 nan 8.210 nan 0.000 0.409 19 Y N 2.090 122.414 120.300 0.041 0.000 2.165 19 Y HA -0.260 4.299 4.550 0.016 0.000 0.286 19 Y C 2.697 178.630 175.900 0.054 0.000 1.155 19 Y CA 1.587 59.728 58.100 0.068 0.000 1.164 19 Y CB -0.270 38.253 38.460 0.105 0.000 0.978 19 Y HN -0.021 nan 8.280 nan 0.000 0.513 20 R N -0.022 120.472 120.500 -0.009 0.000 2.073 20 R HA -0.142 4.208 4.340 0.016 0.000 0.234 20 R C 2.558 178.765 176.300 -0.153 0.000 1.134 20 R CA 1.280 57.327 56.100 -0.088 0.000 0.952 20 R CB -0.744 29.587 30.300 0.052 0.000 0.850 20 R HN 0.444 nan 8.270 nan 0.000 0.433 21 A N 1.025 123.783 122.820 -0.102 0.000 1.898 21 A HA -0.129 4.200 4.320 0.016 0.000 0.216 21 A C 2.167 179.650 177.584 -0.168 0.000 1.181 21 A CA 1.160 53.134 52.037 -0.105 0.000 0.620 21 A CB -0.283 18.678 19.000 -0.066 0.000 0.819 21 A HN 0.109 nan 8.150 nan 0.000 0.442 22 M N -0.401 119.073 119.600 -0.211 0.000 2.117 22 M HA -0.102 4.388 4.480 0.016 0.000 0.262 22 M C 2.507 178.567 176.300 -0.402 0.000 1.065 22 M CA 1.858 56.992 55.300 -0.277 0.000 1.114 22 M CB -1.347 31.109 32.600 -0.240 0.000 1.361 22 M HN 0.545 nan 8.290 nan 0.000 0.408 23 S N 0.004 115.397 115.700 -0.511 0.000 2.370 23 S HA -0.190 4.290 4.470 0.016 0.000 0.226 23 S C 2.111 176.534 174.600 -0.295 0.000 1.033 23 S CA 1.483 59.360 58.200 -0.539 0.000 1.011 23 S CB -0.169 62.720 63.200 -0.518 0.000 0.852 23 S HN 0.450 nan 8.310 nan 0.000 0.457 24 R N 0.393 120.767 120.500 -0.209 0.000 2.073 24 R HA -0.124 4.226 4.340 0.016 0.000 0.234 24 R C 2.317 178.538 176.300 -0.133 0.000 1.134 24 R CA 1.939 57.963 56.100 -0.127 0.000 0.952 24 R CB -0.488 29.755 30.300 -0.095 0.000 0.850 24 R HN 0.382 nan 8.270 nan 0.000 0.433 25 E N 0.606 120.708 120.200 -0.163 0.000 2.106 25 E HA -0.117 4.243 4.350 0.016 0.000 0.192 25 E C 2.017 178.513 176.600 -0.174 0.000 0.984 25 E CA 1.106 57.415 56.400 -0.153 0.000 0.806 25 E CB -0.196 29.408 29.700 -0.159 0.000 0.750 25 E HN 0.394 nan 8.360 nan 0.000 0.458 26 L N 0.112 121.187 121.223 -0.246 0.000 2.056 26 L HA -0.156 4.194 4.340 0.016 0.000 0.207 26 L C 2.111 178.895 176.870 -0.143 0.000 1.078 26 L CA 1.498 56.188 54.840 -0.251 0.000 0.749 26 L CB -0.419 41.376 42.059 -0.440 0.000 0.901 26 L HN 0.203 nan 8.230 nan 0.000 0.433 27 N N -0.476 118.159 118.700 -0.108 0.000 2.149 27 N HA -0.234 4.516 4.740 0.016 0.000 0.188 27 N C 1.929 177.420 175.510 -0.031 0.000 1.019 27 N CA 1.104 54.144 53.050 -0.017 0.000 0.857 27 N CB -0.079 38.411 38.487 0.005 0.000 0.997 27 N HN 0.212 nan 8.380 nan 0.000 0.426 28 R N 1.281 121.745 120.500 -0.058 0.000 2.062 28 R HA -0.021 4.328 4.340 0.016 0.000 0.231 28 R C 1.928 178.194 176.300 -0.056 0.000 1.136 28 R CA 1.270 57.339 56.100 -0.052 0.000 0.948 28 R CB 0.025 30.288 30.300 -0.060 0.000 0.845 28 R HN 0.194 nan 8.270 nan 0.000 0.430 29 R N 0.271 120.723 120.500 -0.080 0.000 2.090 29 R HA -0.024 4.326 4.340 0.016 0.000 0.228 29 R C 2.395 178.648 176.300 -0.077 0.000 1.110 29 R CA 1.162 57.211 56.100 -0.084 0.000 0.973 29 R CB -0.284 29.949 30.300 -0.111 0.000 0.869 29 R HN 0.290 nan 8.270 nan 0.000 0.440 30 L N 0.051 121.227 121.223 -0.079 0.000 2.275 30 L HA -0.036 4.314 4.340 0.016 0.000 0.215 30 L C 2.462 179.323 176.870 -0.015 0.000 1.119 30 L CA 0.883 55.687 54.840 -0.059 0.000 0.790 30 L CB -0.641 41.397 42.059 -0.035 0.000 0.919 30 L HN 0.353 nan 8.230 nan 0.000 0.443 31 G N 0.009 108.801 108.800 -0.012 0.000 2.475 31 G HA2 -0.258 3.712 3.960 0.016 0.000 0.220 31 G HA3 -0.258 3.712 3.960 0.016 0.000 0.220 31 G C 1.359 176.257 174.900 -0.002 0.000 1.125 31 G CA 0.542 45.642 45.100 0.000 0.000 0.755 31 G HN 0.458 nan 8.290 nan 0.000 0.565 32 E N -0.279 119.912 120.200 -0.014 0.000 2.338 32 E HA 0.057 4.417 4.350 0.016 0.000 0.197 32 E C 1.775 178.372 176.600 -0.005 0.000 1.007 32 E CA 0.166 56.558 56.400 -0.013 0.000 0.849 32 E CB -0.044 29.642 29.700 -0.023 0.000 0.774 32 E HN 0.414 nan 8.360 nan 0.000 0.506 33 L N 0.174 121.397 121.223 -0.000 0.000 2.700 33 L HA 0.162 4.512 4.340 0.016 0.000 0.234 33 L C -0.383 176.506 176.870 0.031 0.000 1.156 33 L CA -0.082 54.766 54.840 0.014 0.000 0.946 33 L CB -0.262 41.807 42.059 0.016 0.000 1.216 33 L HN 0.112 nan 8.230 nan 0.000 0.493 34 N N -0.313 118.402 118.700 0.025 0.000 2.782 34 N HA -0.185 4.565 4.740 0.016 0.000 0.251 34 N C -0.624 174.913 175.510 0.046 0.000 1.101 34 N CA 0.525 53.594 53.050 0.031 0.000 0.764 34 N CB -1.341 37.163 38.487 0.029 0.000 1.122 34 N HN 0.244 nan 8.380 nan 0.000 0.561 35 L N -0.299 120.959 121.223 0.057 0.000 2.323 35 L HA 0.674 5.023 4.340 0.016 0.000 0.265 35 L C 0.643 177.569 176.870 0.093 0.000 1.012 35 L CA -0.924 53.968 54.840 0.088 0.000 0.820 35 L CB 1.857 43.998 42.059 0.136 0.000 1.334 35 L HN 0.182 nan 8.230 nan 0.000 0.427 36 S N -0.597 115.171 115.700 0.114 0.000 2.745 36 S HA 0.246 4.726 4.470 0.016 0.000 0.292 36 S C 0.696 175.433 174.600 0.229 0.000 1.133 36 S CA -0.477 57.802 58.200 0.132 0.000 0.998 36 S CB 1.027 64.288 63.200 0.101 0.000 1.087 36 S HN 0.577 nan 8.310 nan 0.000 0.551 37 Y N 0.907 121.261 120.300 0.091 0.000 2.165 37 Y HA -0.070 4.489 4.550 0.015 0.000 0.286 37 Y C 1.872 177.865 175.900 0.154 0.000 1.155 37 Y CA 1.666 59.855 58.100 0.150 0.000 1.164 37 Y CB -0.755 37.772 38.460 0.111 0.000 0.978 37 Y HN 0.662 nan 8.280 nan 0.000 0.513 38 L N 0.641 121.887 121.223 0.039 0.000 2.046 38 L HA -0.176 4.174 4.340 0.016 0.000 0.208 38 L C 1.940 178.762 176.870 -0.080 0.000 1.077 38 L CA 2.255 57.026 54.840 -0.115 0.000 0.747 38 L CB -1.051 40.977 42.059 -0.052 0.000 0.896 38 L HN 0.120 nan 8.230 nan 0.000 0.432 39 D N -0.762 119.655 120.400 0.028 0.000 2.123 39 D HA -0.263 4.387 4.640 0.016 0.000 0.196 39 D C 2.045 178.382 176.300 0.061 0.000 0.992 39 D CA 1.662 55.685 54.000 0.039 0.000 0.833 39 D CB -0.414 40.437 40.800 0.084 0.000 0.954 39 D HN 0.426 nan 8.370 nan 0.000 0.455 40 F N 1.521 121.480 119.950 0.016 0.000 2.171 40 F HA -0.115 4.419 4.527 0.013 0.000 0.300 40 F C 2.117 177.902 175.800 -0.026 0.000 1.090 40 F CA 0.987 59.025 58.000 0.062 0.000 1.293 40 F CB -0.389 38.704 39.000 0.154 0.000 1.013 40 F HN -0.119 nan 8.300 nan 0.000 0.486 41 L N -0.784 120.207 121.223 -0.386 0.000 2.141 41 L HA -0.197 4.153 4.340 0.016 0.000 0.209 41 L C 2.364 178.834 176.870 -0.667 0.000 1.094 41 L CA 0.808 55.214 54.840 -0.723 0.000 0.763 41 L CB -0.779 40.734 42.059 -0.911 0.000 0.908 41 L HN 0.013 nan 8.230 nan 0.000 0.437 42 V N 0.040 119.706 119.914 -0.414 0.000 2.427 42 V HA -0.266 3.863 4.120 0.016 0.000 0.248 42 V C 2.353 178.296 176.094 -0.252 0.000 1.051 42 V CA 1.489 63.630 62.300 -0.267 0.000 1.048 42 V CB -0.287 31.452 31.823 -0.140 0.000 0.666 42 V HN 0.353 nan 8.190 nan 0.000 0.456 43 L N -0.329 120.741 121.223 -0.255 0.000 2.093 43 L HA -0.150 4.200 4.340 0.016 0.000 0.208 43 L C 2.741 179.269 176.870 -0.571 0.000 1.085 43 L CA 1.487 56.172 54.840 -0.260 0.000 0.755 43 L CB -0.562 41.480 42.059 -0.027 0.000 0.904 43 L HN 0.288 nan 8.230 nan 0.000 0.435 44 R N 0.995 121.106 120.500 -0.649 0.000 2.073 44 R HA -0.132 4.217 4.340 0.016 0.000 0.234 44 R C 2.194 178.203 176.300 -0.485 0.000 1.134 44 R CA 1.863 57.531 56.100 -0.721 0.000 0.952 44 R CB -0.737 29.255 30.300 -0.514 0.000 0.850 44 R HN 0.275 nan 8.270 nan 0.000 0.433 45 A N -0.537 122.104 122.820 -0.299 0.000 1.902 45 A HA -0.154 4.176 4.320 0.016 0.000 0.217 45 A C 2.164 179.675 177.584 -0.121 0.000 1.181 45 A CA 2.165 54.171 52.037 -0.053 0.000 0.623 45 A CB -1.172 17.932 19.000 0.172 0.000 0.818 45 A HN 0.643 nan 8.150 nan 0.000 0.443 46 T N -1.909 112.529 114.554 -0.193 0.000 3.088 46 T HA -0.021 4.339 4.350 0.016 0.000 0.259 46 T C 1.808 176.362 174.700 -0.243 0.000 1.122 46 T CA 1.247 63.242 62.100 -0.176 0.000 1.095 46 T CB -0.506 68.282 68.868 -0.133 0.000 0.930 46 T HN 0.642 nan 8.240 nan 0.000 0.508 47 S N 2.770 118.220 115.700 -0.416 0.000 2.419 47 S HA -0.161 4.319 4.470 0.016 0.000 0.233 47 S C 1.399 175.848 174.600 -0.251 0.000 1.016 47 S CA 1.210 59.126 58.200 -0.473 0.000 0.974 47 S CB -0.609 61.940 63.200 -1.085 0.000 0.786 47 S HN 0.781 nan 8.310 nan 0.000 0.492 48 D N -0.153 120.126 120.400 -0.201 0.000 2.395 48 D HA 0.484 5.133 4.640 0.016 0.000 0.213 48 D C 0.672 176.911 176.300 -0.102 0.000 1.110 48 D CA 0.225 54.155 54.000 -0.117 0.000 0.835 48 D CB 0.193 40.940 40.800 -0.087 0.000 0.965 48 D HN 0.627 nan 8.370 nan 0.000 0.505 49 G N -0.228 108.502 108.800 -0.116 0.000 2.352 49 G HA2 0.277 4.247 3.960 0.016 0.000 0.303 49 G HA3 0.277 4.247 3.960 0.016 0.000 0.303 49 G C -3.301 171.533 174.900 -0.110 0.000 1.593 49 G CA -1.192 43.846 45.100 -0.102 0.000 0.963 49 G HN -0.130 nan 8.290 nan 0.000 0.685 50 P HA 0.319 nan 4.420 nan 0.000 0.268 50 P C -0.637 176.603 177.300 -0.101 0.000 1.205 50 P CA 0.050 63.102 63.100 -0.080 0.000 0.771 50 P CB 0.640 32.304 31.700 -0.060 0.000 0.858 51 K N 1.040 121.398 120.400 -0.071 0.000 2.375 51 K HA 0.422 4.752 4.320 0.016 0.000 0.249 51 K C -0.030 176.578 176.600 0.014 0.000 0.942 51 K CA -0.558 55.692 56.287 -0.063 0.000 0.806 51 K CB 1.662 34.174 32.500 0.020 0.000 1.227 51 K HN 0.434 nan 8.250 nan 0.000 0.430 52 T N -1.336 113.242 114.554 0.039 0.000 2.899 52 T HA 0.237 4.597 4.350 0.016 0.000 0.295 52 T C 1.562 176.329 174.700 0.112 0.000 1.033 52 T CA -0.406 61.732 62.100 0.063 0.000 1.084 52 T CB 0.586 69.492 68.868 0.063 0.000 0.979 52 T HN 0.493 nan 8.240 nan 0.000 0.532 53 M N 1.426 121.068 119.600 0.070 0.000 2.229 53 M HA 0.005 4.495 4.480 0.016 0.000 0.264 53 M C 2.711 179.051 176.300 0.066 0.000 1.063 53 M CA 1.495 56.833 55.300 0.063 0.000 1.114 53 M CB -0.618 32.002 32.600 0.033 0.000 1.387 53 M HN 0.929 nan 8.290 nan 0.000 0.420 54 A N -0.251 122.609 122.820 0.068 0.000 1.902 54 A HA -0.223 4.107 4.320 0.016 0.000 0.217 54 A C 1.993 179.614 177.584 0.061 0.000 1.181 54 A CA 1.448 53.517 52.037 0.053 0.000 0.623 54 A CB -1.047 17.983 19.000 0.051 0.000 0.818 54 A HN 0.592 nan 8.150 nan 0.000 0.443 55 Y N 0.696 120.997 120.300 0.002 0.000 2.128 55 Y HA -0.197 4.363 4.550 0.017 0.000 0.284 55 Y C 1.923 177.832 175.900 0.015 0.000 1.154 55 Y CA 1.927 60.024 58.100 -0.005 0.000 1.149 55 Y CB -0.370 38.085 38.460 -0.008 0.000 0.976 55 Y HN 0.218 nan 8.280 nan 0.000 0.505 56 L N -0.067 121.172 121.223 0.027 0.000 2.012 56 L HA -0.256 4.093 4.340 0.016 0.000 0.210 56 L C 2.843 179.710 176.870 -0.005 0.000 1.073 56 L CA 1.340 56.203 54.840 0.039 0.000 0.748 56 L CB -1.137 40.997 42.059 0.125 0.000 0.891 56 L HN 0.371 nan 8.230 nan 0.000 0.431 57 A N 0.214 123.023 122.820 -0.019 0.000 1.902 57 A HA -0.265 4.065 4.320 0.016 0.000 0.217 57 A C 2.051 179.609 177.584 -0.044 0.000 1.181 57 A CA 2.290 54.316 52.037 -0.017 0.000 0.623 57 A CB -0.778 18.214 19.000 -0.014 0.000 0.818 57 A HN 0.499 nan 8.150 nan 0.000 0.443 58 N N -0.824 117.812 118.700 -0.107 0.000 2.080 58 N HA -0.189 4.561 4.740 0.016 0.000 0.189 58 N C 1.916 177.280 175.510 -0.242 0.000 1.036 58 N CA 1.688 54.666 53.050 -0.121 0.000 0.846 58 N CB -0.221 38.189 38.487 -0.128 0.000 1.015 58 N HN 0.280 nan 8.380 nan 0.000 0.423 59 R N -0.493 119.682 120.500 -0.541 0.000 2.091 59 R HA -0.087 4.263 4.340 0.016 0.000 0.238 59 R C 0.737 176.551 176.300 -0.810 0.000 1.136 59 R CA 1.691 57.301 56.100 -0.816 0.000 0.959 59 R CB -0.759 28.699 30.300 -1.402 0.000 0.856 59 R HN 0.467 nan 8.270 nan 0.000 0.437 60 Y N -1.232 118.976 120.300 -0.154 0.000 2.571 60 Y HA 0.244 4.804 4.550 0.016 0.000 0.275 60 Y C -0.359 175.575 175.900 0.057 0.000 1.179 60 Y CA -0.676 57.385 58.100 -0.064 0.000 1.242 60 Y CB -0.213 38.179 38.460 -0.113 0.000 1.126 60 Y HN -0.047 nan 8.280 nan 0.000 0.524 61 F N 0.843 120.741 119.950 -0.086 0.000 2.829 61 F HA -0.198 4.338 4.527 0.016 0.000 0.237 61 F C -0.309 175.483 175.800 -0.013 0.000 1.017 61 F CA 0.008 57.972 58.000 -0.059 0.000 0.882 61 F CB -0.995 37.964 39.000 -0.068 0.000 0.795 61 F HN -0.092 nan 8.300 nan 0.000 0.848 62 V N -0.900 118.947 119.914 -0.111 0.000 3.141 62 V HA 0.886 5.016 4.120 0.016 0.000 0.312 62 V C 0.404 176.410 176.094 -0.146 0.000 1.157 62 V CA -0.362 61.834 62.300 -0.174 0.000 1.041 62 V CB 1.469 33.254 31.823 -0.064 0.000 1.071 62 V HN 0.667 nan 8.190 nan 0.000 0.441 63 T N -0.849 113.625 114.554 -0.133 0.000 2.868 63 T HA 0.226 4.586 4.350 0.016 0.000 0.292 63 T C 0.808 175.479 174.700 -0.049 0.000 1.028 63 T CA -0.109 61.937 62.100 -0.090 0.000 1.059 63 T CB 1.097 69.917 68.868 -0.079 0.000 0.991 63 T HN 0.741 nan 8.240 nan 0.000 0.531 64 Q N 0.922 120.702 119.800 -0.033 0.000 2.170 64 Q HA -0.106 4.244 4.340 0.016 0.000 0.203 64 Q C 2.693 178.683 176.000 -0.016 0.000 0.976 64 Q CA 1.918 57.710 55.803 -0.017 0.000 0.858 64 Q CB -0.553 28.179 28.738 -0.010 0.000 0.907 64 Q HN 0.987 nan 8.270 nan 0.000 0.433 65 S N 0.262 115.950 115.700 -0.020 0.000 2.383 65 S HA -0.054 4.426 4.470 0.016 0.000 0.227 65 S C 2.122 176.712 174.600 -0.016 0.000 1.026 65 S CA 0.955 59.145 58.200 -0.016 0.000 0.981 65 S CB -0.245 62.944 63.200 -0.017 0.000 0.818 65 S HN 0.351 nan 8.310 nan 0.000 0.472 66 A N 2.041 124.847 122.820 -0.024 0.000 1.930 66 A HA 0.093 4.423 4.320 0.016 0.000 0.217 66 A C 2.203 179.778 177.584 -0.016 0.000 1.175 66 A CA 1.286 53.310 52.037 -0.022 0.000 0.627 66 A CB -0.619 18.360 19.000 -0.033 0.000 0.815 66 A HN 0.494 nan 8.150 nan 0.000 0.443 67 I N 0.149 120.710 120.570 -0.015 0.000 2.252 67 I HA -0.147 4.032 4.170 0.016 0.000 0.245 67 I C 2.471 178.585 176.117 -0.005 0.000 1.102 67 I CA 1.864 63.159 61.300 -0.009 0.000 1.385 67 I CB -1.842 36.159 38.000 0.001 0.000 1.064 67 I HN 0.249 nan 8.210 nan 0.000 0.414 68 T N 1.441 115.992 114.554 -0.004 0.000 2.720 68 T HA -0.141 4.219 4.350 0.016 0.000 0.268 68 T C 2.060 176.759 174.700 -0.002 0.000 1.037 68 T CA 1.603 63.702 62.100 -0.002 0.000 1.144 68 T CB -0.299 68.568 68.868 -0.002 0.000 0.864 68 T HN 0.438 nan 8.240 nan 0.000 0.444 69 A N 0.965 123.783 122.820 -0.003 0.000 1.877 69 A HA -0.087 4.243 4.320 0.016 0.000 0.216 69 A C 2.583 180.168 177.584 0.001 0.000 1.186 69 A CA 2.107 54.143 52.037 -0.001 0.000 0.620 69 A CB -1.086 17.913 19.000 -0.001 0.000 0.822 69 A HN 0.451 nan 8.150 nan 0.000 0.443 70 S N -0.755 114.944 115.700 -0.002 0.000 2.368 70 S HA -0.115 4.364 4.470 0.016 0.000 0.224 70 S C 1.907 176.505 174.600 -0.002 0.000 1.029 70 S CA 1.604 59.803 58.200 -0.003 0.000 0.988 70 S CB -0.450 62.742 63.200 -0.014 0.000 0.838 70 S HN 0.278 nan 8.310 nan 0.000 0.462 71 V N 2.121 122.032 119.914 -0.004 0.000 2.358 71 V HA -0.112 4.017 4.120 0.016 0.000 0.246 71 V C 2.236 178.331 176.094 0.001 0.000 1.047 71 V CA 2.030 64.328 62.300 -0.003 0.000 1.035 71 V CB -0.747 31.075 31.823 -0.002 0.000 0.658 71 V HN 0.448 nan 8.190 nan 0.000 0.452 72 D N -0.072 120.330 120.400 0.002 0.000 2.144 72 D HA -0.186 4.463 4.640 0.016 0.000 0.199 72 D C 2.144 178.447 176.300 0.006 0.000 0.984 72 D CA 1.423 55.425 54.000 0.004 0.000 0.834 72 D CB -0.154 40.648 40.800 0.003 0.000 0.955 72 D HN 0.439 nan 8.370 nan 0.000 0.465 73 K N 0.530 120.934 120.400 0.008 0.000 2.001 73 K HA -0.070 4.260 4.320 0.016 0.000 0.208 73 K C 2.257 178.865 176.600 0.015 0.000 1.048 73 K CA 0.709 57.003 56.287 0.012 0.000 0.932 73 K CB -0.178 32.331 32.500 0.015 0.000 0.715 73 K HN 0.080 nan 8.250 nan 0.000 0.437 74 L N 0.912 122.144 121.223 0.014 0.000 2.131 74 L HA -0.161 4.189 4.340 0.016 0.000 0.210 74 L C 2.645 179.523 176.870 0.013 0.000 1.092 74 L CA 1.383 56.233 54.840 0.016 0.000 0.759 74 L CB -0.414 41.651 42.059 0.010 0.000 0.903 74 L HN 0.432 nan 8.230 nan 0.000 0.435 75 E N 0.456 120.661 120.200 0.008 0.000 2.072 75 E HA -0.275 4.085 4.350 0.016 0.000 0.191 75 E C 2.037 178.642 176.600 0.008 0.000 0.985 75 E CA 1.182 57.586 56.400 0.006 0.000 0.801 75 E CB 0.174 29.876 29.700 0.004 0.000 0.750 75 E HN 0.333 nan 8.360 nan 0.000 0.452 76 E N 0.363 120.569 120.200 0.010 0.000 2.152 76 E HA -0.108 4.252 4.350 0.016 0.000 0.192 76 E C 1.757 178.364 176.600 0.013 0.000 0.983 76 E CA 1.164 57.570 56.400 0.010 0.000 0.818 76 E CB -0.082 29.624 29.700 0.010 0.000 0.758 76 E HN 0.323 nan 8.360 nan 0.000 0.467 77 M N -1.031 118.579 119.600 0.016 0.000 2.619 77 M HA 0.153 4.643 4.480 0.016 0.000 0.251 77 M C 1.119 177.431 176.300 0.021 0.000 1.106 77 M CA 0.817 56.130 55.300 0.020 0.000 1.086 77 M CB 0.330 32.947 32.600 0.027 0.000 1.465 77 M HN 0.310 nan 8.290 nan 0.000 0.506 78 G N 0.816 109.626 108.800 0.017 0.000 2.160 78 G HA2 -0.243 3.727 3.960 0.016 0.000 0.251 78 G HA3 -0.243 3.727 3.960 0.016 0.000 0.251 78 G C 0.512 175.424 174.900 0.019 0.000 1.008 78 G CA 0.050 45.159 45.100 0.016 0.000 0.724 78 G HN 0.490 nan 8.290 nan 0.000 0.514 79 L N -1.017 120.219 121.223 0.021 0.000 2.463 79 L HA 0.390 4.740 4.340 0.016 0.000 0.219 79 L C 1.281 178.157 176.870 0.011 0.000 1.088 79 L CA 0.938 55.793 54.840 0.026 0.000 0.849 79 L CB 0.140 42.223 42.059 0.039 0.000 1.012 79 L HN 0.499 nan 8.230 nan 0.000 0.468 80 V N -2.393 117.523 119.914 0.003 0.000 3.159 80 V HA 0.808 4.938 4.120 0.016 0.000 0.308 80 V C -0.676 175.415 176.094 -0.005 0.000 1.190 80 V CA -0.878 61.417 62.300 -0.008 0.000 1.037 80 V CB 2.103 33.916 31.823 -0.016 0.000 1.060 80 V HN -0.138 nan 8.190 nan 0.000 0.437 81 V N -0.469 119.439 119.914 -0.009 0.000 3.007 81 V HA 0.712 4.842 4.120 0.016 0.000 0.311 81 V C -0.513 175.576 176.094 -0.008 0.000 1.120 81 V CA -1.070 61.226 62.300 -0.007 0.000 0.980 81 V CB 2.066 33.885 31.823 -0.006 0.000 1.033 81 V HN 1.049 nan 8.190 nan 0.000 0.429 82 R N 1.623 122.120 120.500 -0.006 0.000 2.221 82 R HA 0.699 5.049 4.340 0.016 0.000 0.327 82 R C -1.050 175.246 176.300 -0.007 0.000 1.033 82 R CA -0.432 55.665 56.100 -0.006 0.000 0.887 82 R CB 1.718 32.016 30.300 -0.003 0.000 1.057 82 R HN 0.694 nan 8.270 nan 0.000 0.455 83 V N 4.760 124.668 119.914 -0.009 0.000 2.435 83 V HA 0.413 4.543 4.120 0.016 0.000 0.290 83 V C 0.271 176.360 176.094 -0.009 0.000 1.030 83 V CA -0.729 61.565 62.300 -0.010 0.000 0.881 83 V CB 1.654 33.468 31.823 -0.014 0.000 0.983 83 V HN 0.711 nan 8.190 nan 0.000 0.445 84 R N 1.933 122.428 120.500 -0.008 0.000 2.664 84 R HA 0.465 4.815 4.340 0.016 0.000 0.286 84 R C -0.899 175.396 176.300 -0.008 0.000 0.967 84 R CA -0.912 55.184 56.100 -0.007 0.000 0.933 84 R CB 1.684 31.981 30.300 -0.005 0.000 1.146 84 R HN 0.773 nan 8.270 nan 0.000 0.468 85 D N 0.842 121.238 120.400 -0.007 0.000 2.424 85 D HA -0.019 4.631 4.640 0.016 0.000 0.244 85 D C 1.216 177.512 176.300 -0.006 0.000 1.134 85 D CA -0.159 53.836 54.000 -0.008 0.000 0.881 85 D CB 0.978 41.773 40.800 -0.008 0.000 1.191 85 D HN 0.532 nan 8.370 nan 0.000 0.445 86 R N 2.444 122.940 120.500 -0.007 0.000 2.139 86 R HA -0.159 4.191 4.340 0.016 0.000 0.243 86 R C 0.893 177.190 176.300 -0.005 0.000 1.145 86 R CA 1.518 57.615 56.100 -0.006 0.000 0.976 86 R CB -0.288 30.008 30.300 -0.006 0.000 0.866 86 R HN 0.540 nan 8.270 nan 0.000 0.449 87 E N -0.238 119.959 120.200 -0.005 0.000 2.447 87 E HA 0.043 4.403 4.350 0.016 0.000 0.204 87 E C -0.501 176.097 176.600 -0.004 0.000 0.977 87 E CA 0.073 56.471 56.400 -0.004 0.000 0.950 87 E CB 0.584 30.281 29.700 -0.005 0.000 0.975 87 E HN 0.173 nan 8.360 nan 0.000 0.496 88 D N 0.545 120.943 120.400 -0.004 0.000 2.328 88 D HA 0.050 4.700 4.640 0.016 0.000 0.243 88 D C 0.590 176.888 176.300 -0.004 0.000 1.324 88 D CA -0.316 53.682 54.000 -0.003 0.000 0.966 88 D CB 0.536 41.334 40.800 -0.003 0.000 1.324 88 D HN -0.010 nan 8.370 nan 0.000 0.549 89 R N 2.139 122.637 120.500 -0.003 0.000 2.328 89 R HA 0.039 4.389 4.340 0.016 0.000 0.207 89 R C 1.291 177.590 176.300 -0.002 0.000 1.056 89 R CA 0.989 57.087 56.100 -0.003 0.000 1.016 89 R CB -0.147 30.151 30.300 -0.002 0.000 0.872 89 R HN 0.195 nan 8.270 nan 0.000 0.471 90 A N 1.958 124.777 122.820 -0.002 0.000 1.969 90 A HA -0.063 4.267 4.320 0.016 0.000 0.218 90 A C 0.699 178.283 177.584 -0.000 0.000 1.169 90 A CA 0.736 52.773 52.037 -0.001 0.000 0.635 90 A CB -0.088 18.912 19.000 -0.000 0.000 0.810 90 A HN 0.279 nan 8.150 nan 0.000 0.445 91 K N 0.676 121.075 120.400 -0.002 0.000 2.338 91 K HA 0.435 4.765 4.320 0.016 0.000 0.290 91 K C -1.034 175.564 176.600 -0.003 0.000 1.069 91 K CA 0.307 56.592 56.287 -0.002 0.000 0.941 91 K CB 0.500 32.998 32.500 -0.004 0.000 1.023 91 K HN 0.360 nan 8.250 nan 0.000 0.477 92 I N 4.374 124.944 120.570 -0.001 0.000 2.530 92 I HA 0.388 4.568 4.170 0.016 0.000 0.297 92 I C -0.408 175.708 176.117 -0.002 0.000 1.011 92 I CA -0.973 60.326 61.300 -0.001 0.000 1.107 92 I CB 1.405 39.406 38.000 0.002 0.000 1.285 92 I HN 0.340 nan 8.210 nan 0.000 0.436 93 L N 5.793 127.012 121.223 -0.007 0.000 2.401 93 L HA 0.522 4.872 4.340 0.016 0.000 0.266 93 L C -0.930 175.932 176.870 -0.012 0.000 0.991 93 L CA -0.924 53.908 54.840 -0.012 0.000 0.818 93 L CB 2.475 44.520 42.059 -0.024 0.000 1.321 93 L HN 0.344 nan 8.230 nan 0.000 0.413 94 I N 2.393 122.956 120.570 -0.011 0.000 2.304 94 I HA 0.293 4.473 4.170 0.016 0.000 0.291 94 I C 0.095 176.194 176.117 -0.030 0.000 1.018 94 I CA -0.071 61.221 61.300 -0.014 0.000 1.260 94 I CB 1.125 39.122 38.000 -0.005 0.000 1.390 94 I HN 0.661 nan 8.210 nan 0.000 0.475 95 E N 6.328 126.510 120.200 -0.030 0.000 2.183 95 E HA 0.446 4.806 4.350 0.016 0.000 0.271 95 E C -0.894 175.683 176.600 -0.039 0.000 0.919 95 E CA -0.761 55.616 56.400 -0.039 0.000 0.781 95 E CB 2.369 32.051 29.700 -0.031 0.000 1.140 95 E HN 0.557 nan 8.360 nan 0.000 0.402 96 I N 3.327 123.865 120.570 -0.053 0.000 2.720 96 I HA 0.132 4.312 4.170 0.016 0.000 0.287 96 I C 0.372 176.474 176.117 -0.025 0.000 1.090 96 I CA 0.029 61.300 61.300 -0.049 0.000 1.384 96 I CB 0.995 38.944 38.000 -0.085 0.000 1.420 96 I HN 0.682 nan 8.210 nan 0.000 0.575 97 T N 1.606 116.156 114.554 -0.007 0.000 2.923 97 T HA 0.230 4.589 4.350 0.016 0.000 0.281 97 T C 0.829 175.538 174.700 0.016 0.000 0.995 97 T CA -0.567 61.535 62.100 0.004 0.000 0.985 97 T CB 1.480 70.353 68.868 0.009 0.000 1.114 97 T HN 0.751 nan 8.240 nan 0.000 0.548 98 E N 0.120 120.331 120.200 0.018 0.000 2.077 98 E HA -0.218 4.142 4.350 0.016 0.000 0.193 98 E C 1.865 178.489 176.600 0.040 0.000 0.989 98 E CA 1.235 57.652 56.400 0.028 0.000 0.800 98 E CB -0.073 29.640 29.700 0.022 0.000 0.746 98 E HN 0.598 nan 8.360 nan 0.000 0.452 99 K N 0.181 120.602 120.400 0.036 0.000 2.097 99 K HA -0.064 4.266 4.320 0.016 0.000 0.205 99 K C 1.901 178.538 176.600 0.060 0.000 1.050 99 K CA 1.542 57.855 56.287 0.043 0.000 0.938 99 K CB -0.775 31.745 32.500 0.033 0.000 0.718 99 K HN 0.215 nan 8.250 nan 0.000 0.442 100 G N 0.555 109.388 108.800 0.055 0.000 2.422 100 G HA2 -0.198 3.772 3.960 0.016 0.000 0.218 100 G HA3 -0.198 3.772 3.960 0.016 0.000 0.218 100 G C 1.502 176.475 174.900 0.121 0.000 1.146 100 G CA 0.847 45.989 45.100 0.071 0.000 0.769 100 G HN 0.297 nan 8.290 nan 0.000 0.547 101 L N 0.087 121.374 121.223 0.106 0.000 2.093 101 L HA -0.022 4.327 4.340 0.016 0.000 0.208 101 L C 2.918 179.910 176.870 0.203 0.000 1.085 101 L CA 1.061 56.005 54.840 0.172 0.000 0.755 101 L CB -0.290 41.835 42.059 0.110 0.000 0.904 101 L HN 0.329 nan 8.230 nan 0.000 0.435 102 E N -0.767 119.509 120.200 0.126 0.000 2.106 102 E HA -0.162 4.197 4.350 0.016 0.000 0.192 102 E C 2.030 178.690 176.600 0.100 0.000 0.984 102 E CA 1.656 58.113 56.400 0.095 0.000 0.806 102 E CB -0.132 29.606 29.700 0.063 0.000 0.750 102 E HN 0.434 nan 8.360 nan 0.000 0.458 103 T N 1.208 115.837 114.554 0.124 0.000 2.812 103 T HA -0.128 4.232 4.350 0.016 0.000 0.264 103 T C 1.506 176.320 174.700 0.191 0.000 1.042 103 T CA 0.873 63.050 62.100 0.129 0.000 1.140 103 T CB -0.346 68.598 68.868 0.127 0.000 0.870 103 T HN 0.170 nan 8.240 nan 0.000 0.445 104 F N 2.713 122.734 119.950 0.119 0.000 2.126 104 F HA -0.127 4.404 4.527 0.007 0.000 0.299 104 F C 1.811 177.733 175.800 0.204 0.000 1.096 104 F CA 1.243 59.354 58.000 0.184 0.000 1.255 104 F CB -0.833 38.212 39.000 0.075 0.000 0.997 104 F HN 0.156 nan 8.300 nan 0.000 0.479 105 N N 0.088 118.720 118.700 -0.113 0.000 2.166 105 N HA -0.186 4.564 4.740 0.016 0.000 0.186 105 N C 1.716 177.131 175.510 -0.157 0.000 1.019 105 N CA 1.359 54.280 53.050 -0.214 0.000 0.856 105 N CB -0.150 38.323 38.487 -0.023 0.000 0.993 105 N HN 0.340 nan 8.380 nan 0.000 0.426 106 K N 0.177 120.538 120.400 -0.066 0.000 2.097 106 K HA -0.041 4.289 4.320 0.016 0.000 0.205 106 K C 2.191 178.730 176.600 -0.100 0.000 1.050 106 K CA 1.053 57.305 56.287 -0.057 0.000 0.938 106 K CB -0.127 32.363 32.500 -0.017 0.000 0.718 106 K HN 0.213 nan 8.250 nan 0.000 0.442 107 G N 1.431 110.172 108.800 -0.099 0.000 2.408 107 G HA2 -0.227 3.743 3.960 0.016 0.000 0.217 107 G HA3 -0.227 3.743 3.960 0.016 0.000 0.217 107 G C 1.432 176.116 174.900 -0.361 0.000 1.150 107 G CA 0.334 45.281 45.100 -0.254 0.000 0.776 107 G HN 0.144 nan 8.290 nan 0.000 0.542 108 I N 0.552 120.989 120.570 -0.222 0.000 2.394 108 I HA -0.021 4.159 4.170 0.016 0.000 0.251 108 I C 2.381 178.464 176.117 -0.056 0.000 1.136 108 I CA 0.896 62.117 61.300 -0.130 0.000 1.425 108 I CB -0.006 37.781 38.000 -0.354 0.000 1.079 108 I HN 0.037 nan 8.210 nan 0.000 0.425 109 E N 0.205 120.348 120.200 -0.096 0.000 2.107 109 E HA -0.119 4.241 4.350 0.016 0.000 0.191 109 E C 2.368 178.935 176.600 -0.055 0.000 0.982 109 E CA 1.161 57.528 56.400 -0.055 0.000 0.809 109 E CB -0.211 29.453 29.700 -0.059 0.000 0.756 109 E HN 0.509 nan 8.360 nan 0.000 0.459 110 I N 0.065 120.578 120.570 -0.096 0.000 2.226 110 I HA -0.293 3.887 4.170 0.016 0.000 0.245 110 I C 2.375 178.430 176.117 -0.103 0.000 1.100 110 I CA 1.031 62.262 61.300 -0.114 0.000 1.374 110 I CB -0.287 37.616 38.000 -0.163 0.000 1.057 110 I HN 0.081 nan 8.210 nan 0.000 0.413 111 Y N 1.703 121.873 120.300 -0.218 0.000 2.145 111 Y HA -0.307 4.253 4.550 0.016 0.000 0.286 111 Y C 2.664 178.519 175.900 -0.075 0.000 1.145 111 Y CA 1.903 59.911 58.100 -0.153 0.000 1.148 111 Y CB -0.134 38.262 38.460 -0.106 0.000 0.981 111 Y HN -0.028 nan 8.280 nan 0.000 0.507 112 K N 0.371 120.836 120.400 0.109 0.000 2.009 112 K HA -0.251 4.079 4.320 0.016 0.000 0.210 112 K C 2.076 178.656 176.600 -0.033 0.000 1.049 112 K CA 2.103 58.424 56.287 0.057 0.000 0.929 112 K CB -0.144 32.386 32.500 0.050 0.000 0.714 112 K HN 0.256 nan 8.250 nan 0.000 0.440 113 K N 0.347 120.715 120.400 -0.054 0.000 2.063 113 K HA -0.174 4.156 4.320 0.016 0.000 0.208 113 K C 2.118 178.656 176.600 -0.104 0.000 1.048 113 K CA 1.329 57.575 56.287 -0.069 0.000 0.928 113 K CB -0.228 32.232 32.500 -0.066 0.000 0.713 113 K HN 0.104 nan 8.250 nan 0.000 0.442 114 L N 1.054 122.182 121.223 -0.158 0.000 2.046 114 L HA -0.109 4.241 4.340 0.016 0.000 0.208 114 L C 2.172 178.916 176.870 -0.209 0.000 1.077 114 L CA 1.766 56.486 54.840 -0.201 0.000 0.747 114 L CB -0.706 41.183 42.059 -0.284 0.000 0.896 114 L HN 0.129 nan 8.230 nan 0.000 0.432 115 A N -0.390 122.282 122.820 -0.247 0.000 1.902 115 A HA -0.222 4.108 4.320 0.016 0.000 0.217 115 A C 2.087 179.616 177.584 -0.092 0.000 1.181 115 A CA 1.846 53.772 52.037 -0.185 0.000 0.623 115 A CB -0.785 18.131 19.000 -0.140 0.000 0.818 115 A HN 0.609 nan 8.150 nan 0.000 0.443 116 N N 0.033 118.691 118.700 -0.069 0.000 2.120 116 N HA -0.152 4.598 4.740 0.016 0.000 0.188 116 N C 1.666 177.147 175.510 -0.048 0.000 1.024 116 N CA 1.616 54.640 53.050 -0.043 0.000 0.852 116 N CB -0.432 38.035 38.487 -0.033 0.000 1.003 116 N HN 0.682 nan 8.380 nan 0.000 0.424 117 E N 0.407 120.568 120.200 -0.065 0.000 2.017 117 E HA -0.139 4.220 4.350 0.016 0.000 0.193 117 E C 2.086 178.651 176.600 -0.059 0.000 0.997 117 E CA 1.650 58.013 56.400 -0.061 0.000 0.804 117 E CB -0.128 29.528 29.700 -0.074 0.000 0.757 117 E HN 0.307 nan 8.360 nan 0.000 0.448 118 V N -0.027 119.842 119.914 -0.075 0.000 2.594 118 V HA -0.146 3.984 4.120 0.016 0.000 0.253 118 V C 2.101 178.169 176.094 -0.043 0.000 1.069 118 V CA 1.948 64.209 62.300 -0.065 0.000 1.082 118 V CB -1.102 30.670 31.823 -0.085 0.000 0.680 118 V HN 0.320 nan 8.190 nan 0.000 0.469 119 T N -3.109 111.422 114.554 -0.038 0.000 3.163 119 T HA 0.343 4.703 4.350 0.016 0.000 0.252 119 T C 1.741 176.431 174.700 -0.016 0.000 1.056 119 T CA 0.462 62.550 62.100 -0.020 0.000 0.947 119 T CB 0.183 69.044 68.868 -0.011 0.000 1.016 119 T HN 0.571 nan 8.240 nan 0.000 0.554 120 G N 1.967 110.753 108.800 -0.022 0.000 2.485 120 G HA2 -0.204 3.765 3.960 0.016 0.000 0.221 120 G HA3 -0.204 3.765 3.960 0.016 0.000 0.221 120 G C 1.233 176.125 174.900 -0.013 0.000 1.115 120 G CA 0.848 45.937 45.100 -0.018 0.000 0.751 120 G HN 0.506 nan 8.290 nan 0.000 0.567 121 D N -0.044 120.349 120.400 -0.012 0.000 2.317 121 D HA 0.047 4.697 4.640 0.016 0.000 0.211 121 D C 0.993 177.290 176.300 -0.004 0.000 0.966 121 D CA 0.265 54.261 54.000 -0.008 0.000 0.876 121 D CB 0.267 41.062 40.800 -0.008 0.000 0.927 121 D HN 0.261 nan 8.370 nan 0.000 0.519 122 L N 1.576 122.797 121.223 -0.003 0.000 2.275 122 L HA 0.187 4.537 4.340 0.016 0.000 0.288 122 L C 0.881 177.752 176.870 0.002 0.000 1.046 122 L CA -0.622 54.219 54.840 0.001 0.000 0.805 122 L CB 1.560 43.621 42.059 0.004 0.000 1.193 122 L HN -0.134 nan 8.230 nan 0.000 0.426 123 S N 0.829 116.531 115.700 0.003 0.000 2.614 123 S HA 0.114 4.594 4.470 0.016 0.000 0.265 123 S C 0.888 175.492 174.600 0.007 0.000 1.303 123 S CA -0.625 57.578 58.200 0.004 0.000 1.000 123 S CB 1.627 64.829 63.200 0.004 0.000 0.935 123 S HN 0.606 nan 8.310 nan 0.000 0.551 124 E N 1.176 121.381 120.200 0.007 0.000 2.086 124 E HA -0.174 4.186 4.350 0.016 0.000 0.200 124 E C 1.423 178.030 176.600 0.012 0.000 1.012 124 E CA 2.065 58.472 56.400 0.011 0.000 0.812 124 E CB -0.516 29.191 29.700 0.010 0.000 0.743 124 E HN 0.754 nan 8.360 nan 0.000 0.453 125 D N 0.041 120.447 120.400 0.010 0.000 2.097 125 D HA -0.145 4.505 4.640 0.016 0.000 0.195 125 D C 1.810 178.117 176.300 0.011 0.000 0.989 125 D CA 1.128 55.134 54.000 0.010 0.000 0.827 125 D CB -0.283 40.522 40.800 0.008 0.000 0.966 125 D HN 0.358 nan 8.370 nan 0.000 0.456 126 E N 0.179 120.384 120.200 0.010 0.000 2.118 126 E HA -0.121 4.239 4.350 0.016 0.000 0.195 126 E C 2.229 178.837 176.600 0.014 0.000 0.992 126 E CA 0.601 57.008 56.400 0.010 0.000 0.804 126 E CB 0.063 29.768 29.700 0.008 0.000 0.741 126 E HN 0.097 nan 8.360 nan 0.000 0.458 127 V N 1.614 121.537 119.914 0.015 0.000 2.407 127 V HA -0.243 3.886 4.120 0.016 0.000 0.248 127 V C 2.200 178.308 176.094 0.023 0.000 1.055 127 V CA 1.112 63.423 62.300 0.020 0.000 1.049 127 V CB -0.335 31.500 31.823 0.020 0.000 0.662 127 V HN 0.287 nan 8.190 nan 0.000 0.455 128 I N -0.546 120.036 120.570 0.020 0.000 2.163 128 I HA -0.183 3.997 4.170 0.016 0.000 0.240 128 I C 2.368 178.497 176.117 0.020 0.000 1.081 128 I CA 1.598 62.911 61.300 0.021 0.000 1.353 128 I CB -1.064 36.947 38.000 0.018 0.000 1.054 128 I HN 0.271 nan 8.210 nan 0.000 0.407 129 L N 0.225 121.458 121.223 0.017 0.000 2.013 129 L HA -0.206 4.144 4.340 0.016 0.000 0.212 129 L C 2.653 179.533 176.870 0.018 0.000 1.073 129 L CA 1.498 56.347 54.840 0.015 0.000 0.753 129 L CB -1.196 40.870 42.059 0.013 0.000 0.890 129 L HN 0.003 nan 8.230 nan 0.000 0.432 130 V N -0.788 119.138 119.914 0.020 0.000 2.255 130 V HA -0.294 3.836 4.120 0.016 0.000 0.247 130 V C 2.389 178.499 176.094 0.027 0.000 1.051 130 V CA 1.696 64.009 62.300 0.023 0.000 1.018 130 V CB -0.658 31.180 31.823 0.024 0.000 0.641 130 V HN 0.378 nan 8.190 nan 0.000 0.445 131 L N 0.763 122.005 121.223 0.031 0.000 1.970 131 L HA -0.224 4.126 4.340 0.016 0.000 0.212 131 L C 2.077 178.965 176.870 0.031 0.000 1.071 131 L CA 2.356 57.218 54.840 0.037 0.000 0.751 131 L CB -1.068 41.015 42.059 0.040 0.000 0.889 131 L HN 0.322 nan 8.230 nan 0.000 0.432 132 D N -0.407 120.008 120.400 0.025 0.000 2.116 132 D HA -0.212 4.438 4.640 0.016 0.000 0.193 132 D C 2.205 178.516 176.300 0.018 0.000 0.998 132 D CA 1.702 55.714 54.000 0.021 0.000 0.836 132 D CB -0.082 40.728 40.800 0.017 0.000 0.951 132 D HN 0.403 nan 8.370 nan 0.000 0.449 133 K N 0.094 120.505 120.400 0.018 0.000 2.007 133 K HA -0.001 4.329 4.320 0.016 0.000 0.206 133 K C 2.302 178.911 176.600 0.016 0.000 1.047 133 K CA 0.996 57.292 56.287 0.015 0.000 0.937 133 K CB -0.230 32.278 32.500 0.014 0.000 0.718 133 K HN 0.303 nan 8.250 nan 0.000 0.438 134 I N -1.272 119.310 120.570 0.021 0.000 2.756 134 I HA -0.137 4.043 4.170 0.016 0.000 0.262 134 I C 1.603 177.732 176.117 0.021 0.000 1.225 134 I CA 1.134 62.447 61.300 0.022 0.000 1.472 134 I CB -0.170 37.848 38.000 0.031 0.000 1.094 134 I HN -0.106 nan 8.210 nan 0.000 0.454 135 S N 1.505 117.218 115.700 0.022 0.000 2.419 135 S HA -0.093 4.387 4.470 0.016 0.000 0.233 135 S C 1.901 176.507 174.600 0.011 0.000 1.016 135 S CA 1.315 59.527 58.200 0.020 0.000 0.974 135 S CB -0.197 63.016 63.200 0.022 0.000 0.786 135 S HN 0.555 nan 8.310 nan 0.000 0.492 136 K N 0.812 121.217 120.400 0.009 0.000 2.103 136 K HA 0.126 4.456 4.320 0.016 0.000 0.204 136 K C 1.871 178.470 176.600 -0.002 0.000 1.052 136 K CA 0.839 57.128 56.287 0.003 0.000 0.945 136 K CB -0.221 32.281 32.500 0.003 0.000 0.722 136 K HN 0.336 nan 8.250 nan 0.000 0.443 137 I N 1.011 121.581 120.570 0.000 0.000 2.226 137 I HA -0.264 3.916 4.170 0.016 0.000 0.245 137 I C 2.310 178.420 176.117 -0.012 0.000 1.100 137 I CA 0.699 61.995 61.300 -0.005 0.000 1.374 137 I CB -0.214 37.786 38.000 -0.001 0.000 1.057 137 I HN 0.106 nan 8.210 nan 0.000 0.413 138 L N 1.321 122.539 121.223 -0.007 0.000 2.046 138 L HA -0.222 4.127 4.340 0.016 0.000 0.208 138 L C 2.455 179.311 176.870 -0.023 0.000 1.077 138 L CA 1.921 56.752 54.840 -0.016 0.000 0.747 138 L CB -0.757 41.300 42.059 -0.003 0.000 0.896 138 L HN 0.101 nan 8.230 nan 0.000 0.432 139 K N -1.173 119.218 120.400 -0.015 0.000 2.063 139 K HA -0.192 4.137 4.320 0.016 0.000 0.208 139 K C 2.218 178.803 176.600 -0.024 0.000 1.048 139 K CA 1.166 57.442 56.287 -0.017 0.000 0.928 139 K CB -0.006 32.488 32.500 -0.010 0.000 0.713 139 K HN 0.202 nan 8.250 nan 0.000 0.442 140 R N 0.654 121.140 120.500 -0.022 0.000 2.066 140 R HA -0.103 4.247 4.340 0.016 0.000 0.232 140 R C 2.315 178.593 176.300 -0.036 0.000 1.131 140 R CA 0.975 57.060 56.100 -0.025 0.000 0.955 140 R CB -1.019 29.269 30.300 -0.020 0.000 0.851 140 R HN 0.302 nan 8.270 nan 0.000 0.432 141 I N 2.113 122.657 120.570 -0.042 0.000 2.361 141 I HA -0.184 3.996 4.170 0.016 0.000 0.251 141 I C 1.671 177.743 176.117 -0.074 0.000 1.133 141 I CA 1.502 62.767 61.300 -0.060 0.000 1.413 141 I CB -0.232 37.728 38.000 -0.067 0.000 1.073 141 I HN 0.175 nan 8.210 nan 0.000 0.424 142 E N 0.029 120.188 120.200 -0.068 0.000 2.152 142 E HA -0.196 4.164 4.350 0.016 0.000 0.192 142 E C 1.941 178.503 176.600 -0.063 0.000 0.983 142 E CA 1.131 57.486 56.400 -0.076 0.000 0.818 142 E CB -0.105 29.554 29.700 -0.067 0.000 0.758 142 E HN 0.644 nan 8.360 nan 0.000 0.467 143 E N 0.615 120.786 120.200 -0.048 0.000 2.107 143 E HA -0.103 4.257 4.350 0.016 0.000 0.191 143 E C 2.124 178.699 176.600 -0.043 0.000 0.982 143 E CA 0.607 56.983 56.400 -0.039 0.000 0.809 143 E CB 0.053 29.736 29.700 -0.030 0.000 0.756 143 E HN 0.255 nan 8.360 nan 0.000 0.459 144 I N 1.177 121.719 120.570 -0.048 0.000 2.193 144 I HA -0.225 3.955 4.170 0.016 0.000 0.240 144 I C 2.650 178.731 176.117 -0.060 0.000 1.084 144 I CA 1.175 62.446 61.300 -0.048 0.000 1.365 144 I CB -0.296 37.676 38.000 -0.047 0.000 1.064 144 I HN 0.098 nan 8.210 nan 0.000 0.410 145 S N -0.393 115.257 115.700 -0.082 0.000 2.419 145 S HA -0.076 4.403 4.470 0.016 0.000 0.233 145 S C 0.867 175.411 174.600 -0.094 0.000 1.016 145 S CA 0.598 58.735 58.200 -0.106 0.000 0.974 145 S CB -0.192 62.912 63.200 -0.160 0.000 0.786 145 S HN 0.484 nan 8.310 nan 0.000 0.492 146 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 146 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 146 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 146 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481