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 2z4l_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 5.412 126.622 121.223 -0.023 0.000 2.318 2 L HA 0.321 4.661 4.340 0.000 0.000 0.263 2 L C -1.235 175.508 176.870 -0.211 0.000 1.461 2 L CA 0.282 55.078 54.840 -0.073 0.000 0.749 2 L CB 0.534 42.549 42.059 -0.074 0.000 0.917 2 L HN 0.782 nan 8.230 nan 0.000 0.531 3 Q N 0.451 120.139 119.800 -0.186 0.000 2.451 3 Q HA 0.871 5.211 4.340 0.000 0.000 0.281 3 Q C -2.721 173.116 176.000 -0.273 0.000 1.099 3 Q CA -2.127 53.433 55.803 -0.405 0.000 0.806 3 Q CB 1.506 29.927 28.738 -0.528 0.000 1.419 3 Q HN 0.175 nan 8.270 nan 0.000 0.427 4 P HA 0.035 nan 4.420 nan 0.000 0.268 4 P C -0.072 177.094 177.300 -0.222 0.000 1.208 4 P CA -0.352 62.627 63.100 -0.202 0.000 0.777 4 P CB 0.704 32.214 31.700 -0.317 0.000 0.875 5 K N 1.083 121.414 120.400 -0.115 0.000 2.128 5 K HA 0.104 4.424 4.320 0.000 0.000 0.202 5 K C 0.890 177.448 176.600 -0.070 0.000 1.050 5 K CA 1.058 57.297 56.287 -0.080 0.000 0.966 5 K CB 0.275 32.743 32.500 -0.053 0.000 0.759 5 K HN 0.412 nan 8.250 nan 0.000 0.454 6 R N 0.202 120.656 120.500 -0.077 0.000 2.867 6 R HA 0.345 4.685 4.340 0.000 0.000 0.268 6 R C -1.112 175.155 176.300 -0.055 0.000 1.014 6 R CA -0.300 55.767 56.100 -0.056 0.000 0.946 6 R CB 2.271 32.538 30.300 -0.054 0.000 1.208 6 R HN 0.070 nan 8.270 nan 0.000 0.477 7 T N -0.622 113.910 114.554 -0.037 0.000 3.159 7 T HA 0.156 4.506 4.350 0.000 0.000 0.343 7 T C 0.035 174.663 174.700 -0.120 0.000 1.364 7 T CA -0.978 61.108 62.100 -0.025 0.000 1.102 7 T CB 1.850 70.775 68.868 0.094 0.000 1.263 7 T HN 0.416 nan 8.240 nan 0.000 0.477 8 K N 0.389 120.633 120.400 -0.261 0.000 2.209 8 K HA 0.222 4.542 4.320 0.000 0.000 0.204 8 K C -0.555 175.433 176.600 -1.020 0.000 1.048 8 K CA 1.198 57.069 56.287 -0.694 0.000 0.940 8 K CB -0.195 31.739 32.500 -0.943 0.000 0.729 8 K HN 0.605 nan 8.250 nan 0.000 0.451 9 F N -1.349 118.627 119.950 0.045 0.000 2.591 9 F HA 0.436 4.963 4.527 -0.000 0.000 0.309 9 F C 0.979 176.823 175.800 0.073 0.000 1.098 9 F CA -1.122 56.900 58.000 0.037 0.000 0.937 9 F CB 1.534 40.538 39.000 0.006 0.000 1.250 9 F HN -0.392 nan 8.300 nan 0.000 0.447 10 R N 0.655 121.291 120.500 0.228 0.000 2.090 10 R HA 0.093 4.433 4.340 0.000 0.000 0.228 10 R C -0.310 176.053 176.300 0.105 0.000 1.110 10 R CA 1.118 57.315 56.100 0.163 0.000 0.973 10 R CB 0.230 30.591 30.300 0.102 0.000 0.869 10 R HN 0.593 nan 8.270 nan 0.000 0.440 11 K N 0.319 120.764 120.400 0.076 0.000 2.345 11 K HA 0.296 4.616 4.320 0.000 0.000 0.255 11 K C -0.856 175.738 176.600 -0.011 0.000 0.934 11 K CA -0.324 55.958 56.287 -0.008 0.000 0.801 11 K CB 2.648 35.124 32.500 -0.039 0.000 1.137 11 K HN -0.071 nan 8.250 nan 0.000 0.424 12 M N 2.249 121.840 119.600 -0.015 0.000 2.478 12 M HA 0.274 4.754 4.480 0.000 0.000 0.327 12 M C 0.086 176.394 176.300 0.013 0.000 1.187 12 M CA -0.465 54.825 55.300 -0.016 0.000 1.022 12 M CB 1.000 33.635 32.600 0.059 0.000 1.629 12 M HN 0.699 nan 8.290 nan 0.000 0.461 13 H N 0.982 120.038 119.070 -0.024 0.000 2.214 13 H HA -0.065 4.491 4.556 0.000 0.000 0.368 13 H C 0.710 176.025 175.328 -0.022 0.000 2.080 13 H CA 0.455 56.485 56.048 -0.030 0.000 1.389 13 H CB 0.672 30.416 29.762 -0.030 0.000 1.590 13 H HN 0.595 nan 8.280 nan 0.000 0.516 14 K N -0.051 120.416 120.400 0.111 0.000 2.020 14 K HA 0.086 4.406 4.320 0.000 0.000 0.206 14 K C 0.757 177.384 176.600 0.044 0.000 1.038 14 K CA 0.929 57.239 56.287 0.038 0.000 0.947 14 K CB -0.210 32.283 32.500 -0.011 0.000 0.744 14 K HN 0.831 nan 8.250 nan 0.000 0.442 15 G N 0.945 109.764 108.800 0.033 0.000 2.692 15 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 15 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 15 G C -1.098 173.817 174.900 0.025 0.000 1.340 15 G CA 0.288 45.409 45.100 0.035 0.000 0.896 15 G HN 0.662 nan 8.290 nan 0.000 0.570 16 R N -1.397 119.120 120.500 0.028 0.000 2.753 16 R HA 0.386 4.726 4.340 0.000 0.000 0.272 16 R C -0.539 175.777 176.300 0.026 0.000 1.034 16 R CA -0.818 55.297 56.100 0.024 0.000 0.869 16 R CB 0.363 30.672 30.300 0.014 0.000 1.264 16 R HN 0.666 nan 8.270 nan 0.000 0.481 17 N N 0.032 118.747 118.700 0.025 0.000 2.381 17 N HA 0.290 5.030 4.740 0.000 0.000 0.254 17 N C -0.171 175.350 175.510 0.018 0.000 1.264 17 N CA -0.625 52.439 53.050 0.024 0.000 0.942 17 N CB 0.556 39.057 38.487 0.023 0.000 1.190 17 N HN 0.287 nan 8.380 nan 0.000 0.495 18 R N 0.395 120.905 120.500 0.017 0.000 2.521 18 R HA 0.220 4.560 4.340 0.000 0.000 0.436 18 R C 0.037 176.343 176.300 0.011 0.000 0.917 18 R CA -0.237 55.870 56.100 0.013 0.000 1.080 18 R CB -0.085 30.222 30.300 0.013 0.000 1.530 18 R HN 0.953 nan 8.270 nan 0.000 0.596 19 G N 1.309 110.116 108.800 0.011 0.000 2.726 19 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 19 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 19 G C -0.351 174.553 174.900 0.006 0.000 1.352 19 G CA -0.274 44.831 45.100 0.008 0.000 0.906 19 G HN 0.286 nan 8.290 nan 0.000 0.566 20 L N -2.404 118.820 121.223 0.003 0.000 3.386 20 L HA -0.057 4.283 4.340 0.000 0.000 0.594 20 L C 1.658 178.528 176.870 0.000 0.000 1.013 20 L CA 1.147 55.987 54.840 -0.000 0.000 1.191 20 L CB -2.757 39.302 42.059 -0.000 0.000 1.210 20 L HN 2.255 nan 8.230 nan 0.000 0.684 21 A N 3.811 126.630 122.820 -0.003 0.000 2.311 21 A HA 0.399 4.719 4.320 0.000 0.000 0.269 21 A C 1.246 178.828 177.584 -0.004 0.000 1.514 21 A CA 0.880 52.916 52.037 -0.002 0.000 0.827 21 A CB 0.246 19.241 19.000 -0.007 0.000 1.358 21 A HN 0.745 nan 8.150 nan 0.000 0.549 22 Q N -1.569 118.228 119.800 -0.005 0.000 2.517 22 Q HA 0.175 4.515 4.340 0.000 0.000 0.188 22 Q C 1.227 177.217 176.000 -0.016 0.000 0.736 22 Q CA 0.818 56.616 55.803 -0.008 0.000 0.834 22 Q CB -0.894 27.844 28.738 -0.001 0.000 1.198 22 Q HN 0.811 nan 8.270 nan 0.000 0.596 23 G N 2.097 110.889 108.800 -0.014 0.000 2.563 23 G HA2 0.253 4.213 3.960 0.000 0.000 0.295 23 G HA3 0.253 4.213 3.960 0.000 0.000 0.295 23 G C 0.295 175.174 174.900 -0.035 0.000 0.874 23 G CA 0.311 45.397 45.100 -0.023 0.000 1.642 23 G HN 0.104 nan 8.290 nan 0.000 0.483 24 T N 1.797 116.324 114.554 -0.045 0.000 2.925 24 T HA -0.015 4.335 4.350 0.000 0.000 0.232 24 T C 0.863 175.523 174.700 -0.067 0.000 1.055 24 T CA 0.323 62.393 62.100 -0.050 0.000 1.419 24 T CB -0.109 68.734 68.868 -0.043 0.000 1.094 24 T HN 0.469 nan 8.240 nan 0.000 0.423 25 D N 3.196 123.551 120.400 -0.075 0.000 2.450 25 D HA 0.167 4.807 4.640 0.000 0.000 0.247 25 D C 0.378 176.605 176.300 -0.122 0.000 1.162 25 D CA -0.020 53.924 54.000 -0.093 0.000 0.879 25 D CB 0.781 41.526 40.800 -0.091 0.000 1.163 25 D HN 0.216 nan 8.370 nan 0.000 0.472 26 V N 1.859 121.695 119.914 -0.130 0.000 2.814 26 V HA -0.036 4.084 4.120 0.000 0.000 0.307 26 V C 0.415 176.361 176.094 -0.246 0.000 1.089 26 V CA 0.610 62.817 62.300 -0.154 0.000 1.212 26 V CB 0.927 32.666 31.823 -0.140 0.000 0.912 26 V HN 0.551 nan 8.190 nan 0.000 0.497 27 S N 4.852 120.328 115.700 -0.375 0.000 2.977 27 S HA 0.520 4.990 4.470 0.000 0.000 0.250 27 S C -0.275 173.636 174.600 -1.148 0.000 1.005 27 S CA -0.068 57.740 58.200 -0.653 0.000 1.081 27 S CB 0.001 62.785 63.200 -0.694 0.000 1.018 27 S HN 0.844 nan 8.310 nan 0.000 0.539 28 F N -0.113 119.509 119.950 -0.547 0.000 2.801 28 F HA 0.370 4.897 4.527 0.000 0.000 0.381 28 F C 1.345 176.481 175.800 -1.106 0.000 0.861 28 F CA -0.055 57.352 58.000 -0.989 0.000 1.039 28 F CB 0.006 37.983 39.000 -1.706 0.000 1.041 28 F HN 0.312 nan 8.300 nan 0.000 0.596 29 G N -0.224 108.285 108.800 -0.485 0.000 3.264 29 G HA2 0.458 4.418 3.960 0.000 0.000 0.168 29 G HA3 0.458 4.418 3.960 0.000 0.000 0.168 29 G C 0.316 175.108 174.900 -0.180 0.000 1.145 29 G CA 0.334 45.350 45.100 -0.139 0.000 0.855 29 G HN 0.044 nan 8.290 nan 0.000 0.629 30 S N -1.551 113.985 115.700 -0.274 0.000 2.820 30 S HA 0.488 4.958 4.470 0.000 0.000 0.265 30 S C -0.107 173.969 174.600 -0.873 0.000 1.043 30 S CA -0.395 57.422 58.200 -0.638 0.000 1.245 30 S CB 0.069 62.740 63.200 -0.881 0.000 1.187 30 S HN 0.315 nan 8.310 nan 0.000 0.673 31 F N 0.973 120.979 119.950 0.094 0.000 3.338 31 F HA 0.850 5.377 4.527 0.000 0.000 0.332 31 F C 0.792 176.429 175.800 -0.272 0.000 1.290 31 F CA -0.171 57.784 58.000 -0.074 0.000 1.000 31 F CB 0.351 39.476 39.000 0.208 0.000 1.576 31 F HN 0.340 nan 8.300 nan 0.000 0.514 32 G N 0.093 108.586 108.800 -0.511 0.000 2.355 32 G HA2 0.191 4.151 3.960 0.000 0.000 0.619 32 G HA3 0.191 4.151 3.960 0.000 0.000 0.619 32 G C -2.210 171.959 174.900 -1.219 0.000 1.337 32 G CA -1.223 43.297 45.100 -0.967 0.000 0.993 32 G HN 0.599 nan 8.290 nan 0.000 0.599 33 L N -0.039 120.652 121.223 -0.886 0.000 2.344 33 L HA 0.784 5.124 4.340 0.000 0.000 0.272 33 L C 0.318 177.046 176.870 -0.237 0.000 1.035 33 L CA -0.953 53.615 54.840 -0.452 0.000 0.807 33 L CB 1.907 43.877 42.059 -0.149 0.000 1.237 33 L HN 0.656 nan 8.230 nan 0.000 0.442 34 K N 0.439 120.755 120.400 -0.141 0.000 2.340 34 K HA 0.626 4.946 4.320 0.000 0.000 0.244 34 K C 0.205 176.778 176.600 -0.045 0.000 0.973 34 K CA 0.033 56.267 56.287 -0.089 0.000 0.828 34 K CB 1.850 34.309 32.500 -0.070 0.000 1.226 34 K HN 0.512 nan 8.250 nan 0.000 0.437 35 A N 1.201 123.999 122.820 -0.036 0.000 1.824 35 A HA -0.045 4.275 4.320 0.000 0.000 0.215 35 A C 0.907 178.489 177.584 -0.002 0.000 1.209 35 A CA 2.521 54.547 52.037 -0.017 0.000 0.614 35 A CB -0.879 18.112 19.000 -0.016 0.000 0.852 35 A HN 0.978 nan 8.150 nan 0.000 0.447 36 V N -2.901 117.012 119.914 -0.002 0.000 1.160 36 V HA -0.253 3.867 4.120 0.000 0.000 0.052 36 V C 1.008 177.108 176.094 0.010 0.000 2.172 36 V CA 1.587 63.892 62.300 0.007 0.000 3.045 36 V CB -2.139 29.693 31.823 0.015 0.000 1.429 36 V HN 1.583 nan 8.190 nan 0.000 1.021 37 G N -1.327 107.478 108.800 0.009 0.000 2.827 37 G HA2 0.757 4.717 3.960 0.000 0.000 0.296 37 G HA3 0.757 4.717 3.960 0.000 0.000 0.296 37 G C -0.924 173.982 174.900 0.009 0.000 1.362 37 G CA -0.715 44.392 45.100 0.011 0.000 0.809 37 G HN 0.268 nan 8.290 nan 0.000 0.522 38 R N -1.444 119.062 120.500 0.011 0.000 2.843 38 R HA 0.835 5.175 4.340 0.000 0.000 0.232 38 R C 0.385 176.694 176.300 0.014 0.000 1.305 38 R CA 0.238 56.346 56.100 0.012 0.000 1.096 38 R CB 1.406 31.713 30.300 0.012 0.000 1.455 38 R HN 1.428 nan 8.270 nan 0.000 0.520 39 G N -0.058 108.752 108.800 0.017 0.000 2.306 39 G HA2 -0.026 3.934 3.960 0.000 0.000 0.262 39 G HA3 -0.026 3.934 3.960 0.000 0.000 0.262 39 G C -1.675 173.238 174.900 0.023 0.000 1.263 39 G CA -0.810 44.301 45.100 0.019 0.000 1.088 39 G HN 0.685 nan 8.290 nan 0.000 0.489 40 R N -1.132 119.381 120.500 0.022 0.000 2.668 40 R HA 0.726 5.066 4.340 0.000 0.000 0.272 40 R C -1.025 175.281 176.300 0.010 0.000 1.019 40 R CA -1.113 55.003 56.100 0.027 0.000 0.894 40 R CB 1.457 31.786 30.300 0.048 0.000 1.228 40 R HN 0.534 nan 8.270 nan 0.000 0.460 41 L N 1.745 122.973 121.223 0.009 0.000 2.275 41 L HA 0.376 4.716 4.340 0.000 0.000 0.288 41 L C 0.328 177.180 176.870 -0.029 0.000 1.046 41 L CA -0.856 53.979 54.840 -0.008 0.000 0.805 41 L CB 1.975 44.032 42.059 -0.004 0.000 1.193 41 L HN 0.814 nan 8.230 nan 0.000 0.426 42 T N 1.788 116.295 114.554 -0.078 0.000 3.509 42 T HA 0.160 4.510 4.350 0.000 0.000 0.250 42 T C 1.420 176.070 174.700 -0.084 0.000 1.076 42 T CA 0.564 62.566 62.100 -0.163 0.000 0.966 42 T CB -0.062 68.644 68.868 -0.270 0.000 1.046 42 T HN 0.849 nan 8.240 nan 0.000 0.591 43 A N 2.322 125.120 122.820 -0.037 0.000 1.280 43 A HA -0.451 3.869 4.320 0.000 0.000 0.322 43 A C 1.827 179.402 177.584 -0.014 0.000 1.411 43 A CA 2.473 54.489 52.037 -0.036 0.000 1.093 43 A CB -1.739 17.249 19.000 -0.020 0.000 1.471 43 A HN 0.541 nan 8.150 nan 0.000 0.723 44 R N 0.039 120.531 120.500 -0.013 0.000 2.154 44 R HA -0.257 4.083 4.340 0.000 0.000 0.248 44 R C 2.419 178.720 176.300 0.001 0.000 1.155 44 R CA 2.396 58.493 56.100 -0.004 0.000 0.979 44 R CB -0.346 29.947 30.300 -0.013 0.000 0.869 44 R HN 0.882 nan 8.270 nan 0.000 0.452 45 Q N 0.328 120.124 119.800 -0.005 0.000 1.990 45 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 45 Q C 2.355 178.395 176.000 0.067 0.000 0.980 45 Q CA 1.923 57.736 55.803 0.017 0.000 0.832 45 Q CB -0.461 28.282 28.738 0.007 0.000 0.897 45 Q HN 0.570 nan 8.270 nan 0.000 0.427 46 I N -0.698 119.928 120.570 0.092 0.000 2.248 46 I HA -0.275 3.895 4.170 0.000 0.000 0.248 46 I C 2.214 178.444 176.117 0.188 0.000 1.107 46 I CA 1.641 63.066 61.300 0.207 0.000 1.373 46 I CB -0.256 37.831 38.000 0.146 0.000 1.055 46 I HN 0.139 nan 8.210 nan 0.000 0.418 47 E N 1.557 121.811 120.200 0.091 0.000 2.046 47 E HA -0.141 4.209 4.350 0.000 0.000 0.190 47 E C 2.381 178.996 176.600 0.025 0.000 0.982 47 E CA 1.528 57.961 56.400 0.055 0.000 0.800 47 E CB -0.200 29.517 29.700 0.028 0.000 0.756 47 E HN 0.645 nan 8.360 nan 0.000 0.449 48 A N 1.263 124.096 122.820 0.022 0.000 1.917 48 A HA -0.172 4.148 4.320 0.000 0.000 0.219 48 A C 2.386 179.966 177.584 -0.007 0.000 1.182 48 A CA 2.414 54.454 52.037 0.005 0.000 0.633 48 A CB -0.632 18.372 19.000 0.007 0.000 0.819 48 A HN 0.311 nan 8.150 nan 0.000 0.448 49 A N -0.664 122.163 122.820 0.011 0.000 1.929 49 A HA -0.092 4.228 4.320 0.000 0.000 0.216 49 A C 2.234 179.728 177.584 -0.150 0.000 1.176 49 A CA 1.482 53.502 52.037 -0.028 0.000 0.628 49 A CB -0.475 18.560 19.000 0.059 0.000 0.816 49 A HN 0.560 nan 8.150 nan 0.000 0.444 50 R N -0.051 120.365 120.500 -0.140 0.000 2.091 50 R HA -0.143 4.197 4.340 0.000 0.000 0.238 50 R C 2.245 178.459 176.300 -0.144 0.000 1.136 50 R CA 1.630 57.610 56.100 -0.200 0.000 0.959 50 R CB -0.276 29.996 30.300 -0.045 0.000 0.856 50 R HN 0.528 nan 8.270 nan 0.000 0.437 51 R N -0.086 120.363 120.500 -0.085 0.000 2.120 51 R HA -0.086 4.254 4.340 0.000 0.000 0.234 51 R C 2.310 178.558 176.300 -0.087 0.000 1.123 51 R CA 1.222 57.279 56.100 -0.072 0.000 0.975 51 R CB -0.318 29.955 30.300 -0.044 0.000 0.866 51 R HN 0.272 nan 8.270 nan 0.000 0.446 52 A N 1.206 123.968 122.820 -0.096 0.000 1.898 52 A HA -0.156 4.164 4.320 0.000 0.000 0.216 52 A C 2.168 179.671 177.584 -0.136 0.000 1.181 52 A CA 1.155 53.135 52.037 -0.096 0.000 0.620 52 A CB -0.362 18.590 19.000 -0.079 0.000 0.819 52 A HN 0.161 nan 8.150 nan 0.000 0.442 53 M N -0.676 118.807 119.600 -0.195 0.000 2.180 53 M HA -0.177 4.303 4.480 0.000 0.000 0.260 53 M C 2.353 178.539 176.300 -0.190 0.000 1.071 53 M CA 2.395 57.542 55.300 -0.256 0.000 1.096 53 M CB -0.914 31.486 32.600 -0.334 0.000 1.276 53 M HN 0.474 nan 8.290 nan 0.000 0.426 54 T N -0.517 113.944 114.554 -0.155 0.000 2.665 54 T HA -0.204 4.146 4.350 0.000 0.000 0.268 54 T C 1.480 176.121 174.700 -0.097 0.000 1.035 54 T CA 1.376 63.406 62.100 -0.117 0.000 1.151 54 T CB -0.444 68.367 68.868 -0.095 0.000 0.862 54 T HN 0.153 nan 8.240 nan 0.000 0.438 55 R N 1.324 121.770 120.500 -0.090 0.000 4.160 55 R HA 0.386 4.726 4.340 0.000 0.000 0.216 55 R C 0.635 176.888 176.300 -0.078 0.000 2.009 55 R CA 0.358 56.415 56.100 -0.072 0.000 1.664 55 R CB -1.039 29.225 30.300 -0.061 0.000 1.216 55 R HN 0.403 nan 8.270 nan 0.000 0.648 56 A N -2.042 120.722 122.820 -0.092 0.000 1.480 56 A HA 0.080 4.400 4.320 0.000 0.000 0.207 56 A C 1.004 178.529 177.584 -0.099 0.000 1.923 56 A CA 0.168 52.147 52.037 -0.096 0.000 1.531 56 A CB 0.080 19.007 19.000 -0.121 0.000 1.476 56 A HN 0.095 nan 8.150 nan 0.000 0.317 57 V N 0.663 120.507 119.914 -0.116 0.000 3.141 57 V HA -0.081 4.039 4.120 0.000 0.000 0.265 57 V C 1.610 177.660 176.094 -0.072 0.000 1.126 57 V CA 2.139 64.378 62.300 -0.102 0.000 1.141 57 V CB -0.537 31.216 31.823 -0.117 0.000 0.743 57 V HN 0.640 nan 8.190 nan 0.000 0.492 58 K N -0.991 119.367 120.400 -0.070 0.000 11.046 58 K HA -0.312 4.008 4.320 0.000 0.000 0.528 58 K C 1.613 178.183 176.600 -0.050 0.000 0.384 58 K CA 2.658 58.912 56.287 -0.054 0.000 1.939 58 K CB -0.907 31.567 32.500 -0.043 0.000 0.775 58 K HN 0.442 nan 8.250 nan 0.000 1.232 59 R N 0.219 120.692 120.500 -0.045 0.000 3.757 59 R HA 0.104 4.444 4.340 0.000 0.000 0.109 59 R C -0.810 175.468 176.300 -0.037 0.000 1.342 59 R CA 0.356 56.432 56.100 -0.041 0.000 1.027 59 R CB 0.154 30.436 30.300 -0.030 0.000 1.038 59 R HN 0.391 nan 8.270 nan 0.000 0.403 60 Q N 1.626 121.413 119.800 -0.022 0.000 3.251 60 Q HA 0.203 4.543 4.340 0.000 0.000 0.380 60 Q C -0.268 175.731 176.000 -0.002 0.000 1.047 60 Q CA 1.060 56.859 55.803 -0.006 0.000 1.231 60 Q CB -0.247 28.494 28.738 0.005 0.000 1.012 60 Q HN 0.632 nan 8.270 nan 0.000 0.438 61 G N 1.552 110.353 108.800 0.003 0.000 2.634 61 G HA2 -0.014 3.946 3.960 0.000 0.000 0.568 61 G HA3 -0.014 3.946 3.960 0.000 0.000 0.568 61 G C -1.572 173.299 174.900 -0.049 0.000 1.495 61 G CA -0.813 44.299 45.100 0.019 0.000 0.903 61 G HN 0.612 nan 8.290 nan 0.000 0.646 62 K N 0.776 121.135 120.400 -0.069 0.000 2.159 62 K HA 0.787 5.107 4.320 0.000 0.000 0.266 62 K C -0.201 176.122 176.600 -0.463 0.000 0.975 62 K CA -0.870 55.216 56.287 -0.335 0.000 0.865 62 K CB 0.814 33.057 32.500 -0.428 0.000 1.087 62 K HN 0.421 nan 8.250 nan 0.000 0.446 63 I N 2.317 122.547 120.570 -0.568 0.000 2.740 63 I HA 0.497 4.667 4.170 0.000 0.000 0.303 63 I C -0.714 175.120 176.117 -0.471 0.000 1.044 63 I CA -0.576 60.557 61.300 -0.278 0.000 1.064 63 I CB 1.276 39.232 38.000 -0.073 0.000 1.249 63 I HN 0.481 nan 8.210 nan 0.000 0.433 64 W N 4.225 125.641 121.300 0.193 0.000 2.864 64 W HA 0.633 5.293 4.660 0.000 0.000 0.343 64 W C -1.048 175.606 176.519 0.225 0.000 1.109 64 W CA -0.524 56.900 57.345 0.132 0.000 1.192 64 W CB 1.959 31.461 29.460 0.069 0.000 1.426 64 W HN 0.225 nan 8.180 nan 0.000 0.529 65 I N 2.102 122.879 120.570 0.345 0.000 2.782 65 I HA 0.240 4.410 4.170 0.000 0.000 0.279 65 I C 1.176 177.364 176.117 0.118 0.000 1.247 65 I CA -0.429 60.994 61.300 0.206 0.000 1.062 65 I CB 0.933 39.078 38.000 0.241 0.000 1.421 65 I HN 0.280 nan 8.210 nan 0.000 0.558 66 R N 1.618 122.171 120.500 0.088 0.000 2.341 66 R HA -0.009 4.331 4.340 0.000 0.000 0.213 66 R C 0.621 176.952 176.300 0.051 0.000 1.082 66 R CA 0.584 56.729 56.100 0.074 0.000 1.017 66 R CB -0.083 30.263 30.300 0.076 0.000 0.860 66 R HN 0.539 nan 8.270 nan 0.000 0.473 67 V N -2.236 117.682 119.914 0.008 0.000 2.617 67 V HA 0.585 4.705 4.120 0.000 0.000 0.298 67 V C -0.556 175.633 176.094 0.159 0.000 1.048 67 V CA -0.851 61.467 62.300 0.029 0.000 0.964 67 V CB 1.330 33.100 31.823 -0.088 0.000 1.004 67 V HN -0.069 nan 8.190 nan 0.000 0.466 68 F N 5.114 125.059 119.950 -0.009 0.000 2.619 68 F HA 0.719 5.246 4.527 0.000 0.000 0.308 68 F C -2.153 173.670 175.800 0.039 0.000 1.097 68 F CA -1.634 56.372 58.000 0.009 0.000 0.953 68 F CB 2.671 41.670 39.000 -0.000 0.000 1.287 68 F HN 0.506 nan 8.300 nan 0.000 0.446 69 P HA -0.103 nan 4.420 nan 0.000 0.199 69 P C 0.214 177.587 177.300 0.122 0.000 1.146 69 P CA 2.353 65.372 63.100 -0.135 0.000 0.905 69 P CB 0.112 31.679 31.700 -0.222 0.000 0.737 70 D N -2.027 118.456 120.400 0.139 0.000 3.006 70 D HA -0.220 4.420 4.640 0.000 0.000 0.208 70 D C 0.102 176.663 176.300 0.435 0.000 1.116 70 D CA 1.680 55.852 54.000 0.286 0.000 0.998 70 D CB -1.782 39.231 40.800 0.354 0.000 1.124 70 D HN 0.349 nan 8.370 nan 0.000 0.413 71 K N -0.028 120.666 120.400 0.489 0.000 2.265 71 K HA 0.402 4.722 4.320 0.000 0.000 0.267 71 K C -2.044 174.745 176.600 0.316 0.000 0.994 71 K CA -2.185 54.334 56.287 0.387 0.000 0.860 71 K CB 1.637 34.270 32.500 0.221 0.000 1.099 71 K HN -0.216 nan 8.250 nan 0.000 0.448 72 P HA -0.183 nan 4.420 nan 0.000 0.205 72 P C -0.560 176.394 177.300 -0.577 0.000 1.164 72 P CA 0.658 63.338 63.100 -0.701 0.000 0.938 72 P CB 0.042 31.518 31.700 -0.373 0.000 0.777 73 I N -1.476 118.888 120.570 -0.343 0.000 7.815 73 I HA -0.150 4.020 4.170 0.000 0.000 0.126 73 I C 0.858 176.653 176.117 -0.537 0.000 1.845 73 I CA 0.526 61.614 61.300 -0.353 0.000 2.040 73 I CB -2.472 35.342 38.000 -0.310 0.000 3.716 73 I HN 0.248 nan 8.210 nan 0.000 0.170 74 T N 2.755 117.099 114.554 -0.351 0.000 3.018 74 T HA 0.743 5.093 4.350 0.000 0.000 0.338 74 T C 0.065 174.594 174.700 -0.285 0.000 1.208 74 T CA 0.282 62.192 62.100 -0.317 0.000 0.963 74 T CB 2.780 71.534 68.868 -0.190 0.000 1.697 74 T HN 0.759 nan 8.240 nan 0.000 0.560 75 E N -1.235 118.855 120.200 -0.184 0.000 2.500 75 E HA 0.234 4.584 4.350 0.000 0.000 0.288 75 E C -1.893 174.658 176.600 -0.081 0.000 1.147 75 E CA -0.654 55.672 56.400 -0.123 0.000 0.916 75 E CB 1.230 30.854 29.700 -0.127 0.000 1.181 75 E HN 0.631 nan 8.360 nan 0.000 0.433 76 K N 3.419 123.788 120.400 -0.052 0.000 2.159 76 K HA 0.452 4.772 4.320 0.000 0.000 0.266 76 K C -2.245 174.339 176.600 -0.026 0.000 0.975 76 K CA -1.801 54.464 56.287 -0.037 0.000 0.865 76 K CB 1.325 33.807 32.500 -0.029 0.000 1.087 76 K HN 0.313 nan 8.250 nan 0.000 0.446 77 P HA -0.132 nan 4.420 nan 0.000 0.273 77 P C 0.187 177.481 177.300 -0.009 0.000 1.248 77 P CA -0.249 62.843 63.100 -0.014 0.000 0.817 77 P CB 0.293 31.986 31.700 -0.013 0.000 0.995 78 L N -0.873 120.347 121.223 -0.005 0.000 2.249 78 L HA 0.184 4.524 4.340 0.000 0.000 0.165 78 L C 0.689 177.556 176.870 -0.004 0.000 0.852 78 L CA 0.011 54.850 54.840 -0.003 0.000 1.702 78 L CB -1.763 40.296 42.059 -0.000 0.000 1.799 78 L HN 0.266 nan 8.230 nan 0.000 0.494 79 A N -0.101 122.718 122.820 -0.002 0.000 2.509 79 A HA 0.402 4.722 4.320 0.000 0.000 0.282 79 A C -0.155 177.427 177.584 -0.004 0.000 1.159 79 A CA 0.770 52.805 52.037 -0.003 0.000 0.863 79 A CB -1.354 17.645 19.000 -0.002 0.000 1.029 79 A HN 0.646 nan 8.150 nan 0.000 0.542 80 V N 3.657 123.568 119.914 -0.005 0.000 3.087 80 V HA 0.585 4.705 4.120 0.000 0.000 0.306 80 V C 0.124 176.214 176.094 -0.007 0.000 1.187 80 V CA -1.080 61.216 62.300 -0.006 0.000 0.999 80 V CB 2.009 33.827 31.823 -0.008 0.000 1.049 80 V HN 1.010 nan 8.190 nan 0.000 0.431 81 R N 3.447 123.943 120.500 -0.007 0.000 2.734 81 R HA 0.308 4.648 4.340 0.000 0.000 0.266 81 R C 0.197 176.492 176.300 -0.009 0.000 1.044 81 R CA 0.039 56.135 56.100 -0.007 0.000 1.128 81 R CB 0.341 30.637 30.300 -0.006 0.000 1.010 81 R HN 0.697 nan 8.270 nan 0.000 0.461 82 M N 1.425 121.020 119.600 -0.009 0.000 2.247 82 M HA 0.170 4.650 4.480 0.000 0.000 0.326 82 M C 0.545 176.838 176.300 -0.011 0.000 1.134 82 M CA 0.253 55.547 55.300 -0.010 0.000 1.136 82 M CB 0.802 33.396 32.600 -0.010 0.000 1.454 82 M HN 0.843 nan 8.290 nan 0.000 0.467 83 G N 3.536 112.329 108.800 -0.013 0.000 2.144 83 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 83 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 83 G C 0.488 175.382 174.900 -0.011 0.000 0.780 83 G CA 0.267 45.359 45.100 -0.013 0.000 1.183 83 G HN 0.664 nan 8.290 nan 0.000 0.345 84 K N 0.340 120.734 120.400 -0.011 0.000 2.469 84 K HA 0.426 4.746 4.320 0.000 0.000 0.204 84 K C 0.918 177.513 176.600 -0.009 0.000 1.047 84 K CA 0.453 56.735 56.287 -0.009 0.000 1.072 84 K CB 0.906 33.400 32.500 -0.009 0.000 0.863 84 K HN 1.775 nan 8.250 nan 0.000 0.530 85 G N 1.626 110.419 108.800 -0.010 0.000 2.535 85 G HA2 -0.130 3.830 3.960 0.000 0.000 0.662 85 G HA3 -0.130 3.830 3.960 0.000 0.000 0.662 85 G C -1.274 173.617 174.900 -0.015 0.000 1.417 85 G CA -1.128 43.966 45.100 -0.010 0.000 0.866 85 G HN 0.023 nan 8.290 nan 0.000 0.647 86 K N 0.445 120.837 120.400 -0.014 0.000 2.524 86 K HA 0.454 4.774 4.320 0.000 0.000 0.279 86 K C 1.285 177.865 176.600 -0.033 0.000 0.993 86 K CA 1.091 57.365 56.287 -0.021 0.000 1.030 86 K CB 0.302 32.793 32.500 -0.016 0.000 0.891 86 K HN 1.206 nan 8.250 nan 0.000 0.488 87 G N 3.397 112.168 108.800 -0.048 0.000 2.483 87 G HA2 0.029 3.989 3.960 0.000 0.000 0.248 87 G HA3 0.029 3.989 3.960 0.000 0.000 0.248 87 G C -0.664 174.189 174.900 -0.079 0.000 1.248 87 G CA -0.805 44.259 45.100 -0.060 0.000 0.838 87 G HN 0.884 nan 8.290 nan 0.000 0.566 88 N N -0.052 118.604 118.700 -0.074 0.000 2.416 88 N HA 0.127 4.867 4.740 0.000 0.000 0.246 88 N C 0.101 175.525 175.510 -0.144 0.000 1.260 88 N CA -0.618 52.382 53.050 -0.084 0.000 0.897 88 N CB 0.558 39.011 38.487 -0.057 0.000 1.110 88 N HN 0.245 nan 8.380 nan 0.000 0.439 89 V N 0.454 120.266 119.914 -0.171 0.000 2.599 89 V HA -0.021 4.099 4.120 0.000 0.000 0.300 89 V C 1.214 177.137 176.094 -0.286 0.000 1.034 89 V CA 0.287 62.405 62.300 -0.303 0.000 1.115 89 V CB 0.238 31.857 31.823 -0.340 0.000 0.934 89 V HN 0.742 nan 8.190 nan 0.000 0.485 90 E N 3.282 123.242 120.200 -0.399 0.000 2.110 90 E HA 0.206 4.556 4.350 0.000 0.000 0.194 90 E C 0.276 176.744 176.600 -0.219 0.000 0.944 90 E CA 0.720 56.952 56.400 -0.279 0.000 0.899 90 E CB 0.234 29.758 29.700 -0.293 0.000 0.907 90 E HN 0.786 nan 8.360 nan 0.000 0.473 91 Y N -3.381 116.776 120.300 -0.239 0.000 2.914 91 Y HA 0.698 5.248 4.550 -0.000 0.000 0.315 91 Y C -1.142 174.514 175.900 -0.406 0.000 1.345 91 Y CA -1.660 56.330 58.100 -0.183 0.000 1.121 91 Y CB 0.672 39.100 38.460 -0.053 0.000 1.363 91 Y HN -0.159 nan 8.280 nan 0.000 0.566 92 W N 1.176 122.702 121.300 0.377 0.000 2.587 92 W HA 0.637 5.297 4.660 0.000 0.000 0.324 92 W C -1.144 175.490 176.519 0.192 0.000 1.008 92 W CA -0.781 56.684 57.345 0.201 0.000 1.265 92 W CB 1.917 31.404 29.460 0.046 0.000 1.328 92 W HN 0.463 nan 8.180 nan 0.000 0.432 93 V N 2.998 123.153 119.914 0.402 0.000 3.134 93 V HA 0.855 4.975 4.120 0.000 0.000 0.313 93 V C -0.317 175.873 176.094 0.160 0.000 1.069 93 V CA -0.824 61.615 62.300 0.232 0.000 1.048 93 V CB 1.740 33.712 31.823 0.248 0.000 1.119 93 V HN 0.515 nan 8.190 nan 0.000 0.461 94 A N 4.649 127.520 122.820 0.084 0.000 2.363 94 A HA 0.651 4.971 4.320 0.000 0.000 0.296 94 A C -1.083 176.537 177.584 0.061 0.000 1.237 94 A CA -0.552 51.524 52.037 0.064 0.000 0.773 94 A CB 0.608 19.614 19.000 0.009 0.000 1.153 94 A HN 0.642 nan 8.150 nan 0.000 0.473 95 L N 3.547 124.817 121.223 0.079 0.000 2.500 95 L HA 0.320 4.660 4.340 0.000 0.000 0.272 95 L C 0.244 177.141 176.870 0.045 0.000 1.149 95 L CA 0.710 55.588 54.840 0.063 0.000 0.897 95 L CB -0.250 41.852 42.059 0.071 0.000 1.178 95 L HN 0.642 nan 8.230 nan 0.000 0.473 96 I N 2.130 122.718 120.570 0.030 0.000 2.785 96 I HA 0.735 4.905 4.170 0.000 0.000 0.302 96 I C -0.915 175.210 176.117 0.014 0.000 1.069 96 I CA -0.666 60.644 61.300 0.016 0.000 1.045 96 I CB 2.134 40.134 38.000 0.001 0.000 1.236 96 I HN 0.595 nan 8.210 nan 0.000 0.429 97 Q N 2.642 122.446 119.800 0.008 0.000 2.495 97 Q HA 0.605 4.945 4.340 0.000 0.000 0.287 97 Q C -3.038 172.962 176.000 0.001 0.000 1.078 97 Q CA -2.338 53.469 55.803 0.007 0.000 0.793 97 Q CB 1.026 29.770 28.738 0.010 0.000 1.459 97 Q HN 0.392 nan 8.270 nan 0.000 0.422 98 P HA 0.054 nan 4.420 nan 0.000 0.255 98 P C 0.370 177.667 177.300 -0.007 0.000 1.161 98 P CA 2.367 65.466 63.100 -0.001 0.000 0.768 98 P CB -0.283 31.418 31.700 0.002 0.000 0.746 99 G N 1.489 110.281 108.800 -0.013 0.000 2.145 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.176 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.176 99 G C 0.005 174.889 174.900 -0.027 0.000 1.013 99 G CA -0.565 44.523 45.100 -0.020 0.000 0.689 99 G HN 0.431 nan 8.290 nan 0.000 0.506 100 K N 0.496 120.878 120.400 -0.030 0.000 2.143 100 K HA 0.555 4.875 4.320 0.000 0.000 0.272 100 K C 0.379 176.942 176.600 -0.062 0.000 1.001 100 K CA -0.710 55.554 56.287 -0.038 0.000 0.915 100 K CB 1.767 34.248 32.500 -0.033 0.000 1.047 100 K HN 0.475 nan 8.250 nan 0.000 0.458 101 V N 7.118 126.996 119.914 -0.061 0.000 2.313 101 V HA 0.016 4.136 4.120 0.000 0.000 0.252 101 V C 1.258 177.279 176.094 -0.122 0.000 1.112 101 V CA -0.207 62.047 62.300 -0.078 0.000 0.984 101 V CB -0.419 31.380 31.823 -0.040 0.000 1.157 101 V HN 0.594 nan 8.190 nan 0.000 0.493 102 L N 6.169 127.278 121.223 -0.190 0.000 1.948 102 L HA 0.064 4.404 4.340 0.000 0.000 0.212 102 L C 0.641 177.140 176.870 -0.618 0.000 1.074 102 L CA 1.966 56.560 54.840 -0.410 0.000 0.753 102 L CB -1.088 40.781 42.059 -0.316 0.000 0.888 102 L HN 0.590 nan 8.230 nan 0.000 0.432 103 Y N -1.938 118.375 120.300 0.022 0.000 2.698 103 Y HA 0.527 5.077 4.550 0.000 0.000 0.332 103 Y C -0.241 175.753 175.900 0.156 0.000 1.119 103 Y CA -1.032 57.171 58.100 0.171 0.000 1.109 103 Y CB 1.519 40.217 38.460 0.397 0.000 1.308 103 Y HN -0.053 nan 8.280 nan 0.000 0.499 104 E N 1.372 121.940 120.200 0.612 0.000 2.313 104 E HA 0.384 4.734 4.350 0.000 0.000 0.280 104 E C -1.489 175.617 176.600 0.842 0.000 0.898 104 E CA -0.398 56.362 56.400 0.599 0.000 0.803 104 E CB 1.891 31.888 29.700 0.495 0.000 1.286 104 E HN 0.482 nan 8.360 nan 0.000 0.401 105 M N 2.044 122.134 119.600 0.816 0.000 2.644 105 M HA 0.330 4.810 4.480 0.000 0.000 0.316 105 M C -0.335 176.401 176.300 0.726 0.000 1.200 105 M CA 0.069 55.807 55.300 0.731 0.000 0.944 105 M CB 1.543 34.524 32.600 0.636 0.000 1.691 105 M HN 0.662 nan 8.290 nan 0.000 0.471 106 D N -0.029 120.734 120.400 0.605 0.000 2.410 106 D HA 0.112 4.752 4.640 0.000 0.000 0.218 106 D C 0.831 177.366 176.300 0.392 0.000 1.359 106 D CA 0.263 54.525 54.000 0.437 0.000 1.348 106 D CB 0.012 41.064 40.800 0.419 0.000 1.797 106 D HN 0.713 nan 8.370 nan 0.000 0.409 107 G N 1.365 110.340 108.800 0.291 0.000 3.263 107 G HA2 0.442 4.402 3.960 0.000 0.000 0.246 107 G HA3 0.442 4.402 3.960 0.000 0.000 0.246 107 G C -0.319 174.684 174.900 0.171 0.000 0.982 107 G CA 0.364 45.581 45.100 0.195 0.000 1.897 107 G HN 0.213 nan 8.290 nan 0.000 0.624 108 V N -0.138 119.921 119.914 0.241 0.000 3.174 108 V HA 0.306 4.426 4.120 0.000 0.000 0.280 108 V C -2.375 173.816 176.094 0.162 0.000 1.554 108 V CA -1.414 60.973 62.300 0.145 0.000 1.016 108 V CB 2.817 34.676 31.823 0.060 0.000 1.197 108 V HN 0.189 nan 8.190 nan 0.000 0.453 109 P HA 0.064 nan 4.420 nan 0.000 0.269 109 P C 0.655 177.862 177.300 -0.156 0.000 1.211 109 P CA 0.236 63.352 63.100 0.027 0.000 0.781 109 P CB 0.402 32.093 31.700 -0.015 0.000 0.877 110 E N 1.161 121.307 120.200 -0.090 0.000 2.152 110 E HA -0.226 4.124 4.350 0.000 0.000 0.192 110 E C 1.021 177.405 176.600 -0.360 0.000 0.983 110 E CA 1.281 57.494 56.400 -0.311 0.000 0.818 110 E CB -0.329 29.460 29.700 0.147 0.000 0.758 110 E HN 0.312 nan 8.360 nan 0.000 0.467 111 E N 0.990 121.065 120.200 -0.208 0.000 2.072 111 E HA -0.069 4.281 4.350 0.000 0.000 0.191 111 E C 1.947 178.422 176.600 -0.208 0.000 0.985 111 E CA 0.403 56.683 56.400 -0.199 0.000 0.801 111 E CB -0.241 29.389 29.700 -0.116 0.000 0.750 111 E HN 0.185 nan 8.360 nan 0.000 0.452 112 L N 0.424 121.536 121.223 -0.185 0.000 1.976 112 L HA -0.140 4.200 4.340 0.000 0.000 0.209 112 L C 2.097 178.849 176.870 -0.197 0.000 1.071 112 L CA 2.309 57.052 54.840 -0.162 0.000 0.746 112 L CB -1.336 40.647 42.059 -0.126 0.000 0.890 112 L HN 0.197 nan 8.230 nan 0.000 0.432 113 A N -0.084 122.573 122.820 -0.271 0.000 1.986 113 A HA -0.285 4.035 4.320 0.000 0.000 0.220 113 A C 2.415 180.086 177.584 0.144 0.000 1.171 113 A CA 1.963 53.893 52.037 -0.179 0.000 0.640 113 A CB -0.636 18.152 19.000 -0.354 0.000 0.811 113 A HN 0.577 nan 8.150 nan 0.000 0.451 114 R N -0.344 120.043 120.500 -0.189 0.000 2.062 114 R HA -0.092 4.248 4.340 0.000 0.000 0.231 114 R C 0.970 177.211 176.300 -0.099 0.000 1.136 114 R CA 1.533 57.371 56.100 -0.438 0.000 0.948 114 R CB -0.110 29.793 30.300 -0.662 0.000 0.845 114 R HN 0.267 nan 8.270 nan 0.000 0.430 115 E N -0.216 119.913 120.200 -0.117 0.000 2.325 115 E HA 0.147 4.497 4.350 0.000 0.000 0.295 115 E C -0.756 175.800 176.600 -0.072 0.000 1.461 115 E CA 0.169 56.528 56.400 -0.069 0.000 1.698 115 E CB 0.860 30.512 29.700 -0.080 0.000 1.496 115 E HN 0.505 nan 8.360 nan 0.000 0.474 116 A N 0.583 123.366 122.820 -0.061 0.000 1.703 116 A HA 0.108 4.428 4.320 0.000 0.000 0.211 116 A C 1.070 178.574 177.584 -0.133 0.000 1.773 116 A CA -0.174 51.760 52.037 -0.171 0.000 1.186 116 A CB -0.449 18.346 19.000 -0.342 0.000 1.117 116 A HN 0.220 nan 8.150 nan 0.000 0.501 117 F N 1.783 121.790 119.950 0.095 0.000 2.408 117 F HA 0.020 4.547 4.527 0.000 0.000 0.300 117 F C 2.090 177.948 175.800 0.097 0.000 1.090 117 F CA 1.597 59.662 58.000 0.109 0.000 1.427 117 F CB -0.016 39.114 39.000 0.216 0.000 1.070 117 F HN 0.311 nan 8.300 nan 0.000 0.549 118 K N 0.702 121.240 120.400 0.231 0.000 2.057 118 K HA -0.104 4.216 4.320 0.000 0.000 0.206 118 K C 1.860 178.510 176.600 0.084 0.000 1.050 118 K CA 1.087 57.460 56.287 0.143 0.000 0.935 118 K CB -0.256 32.294 32.500 0.083 0.000 0.715 118 K HN 0.281 nan 8.250 nan 0.000 0.439 119 L N 0.286 121.533 121.223 0.040 0.000 2.552 119 L HA -0.012 4.328 4.340 0.000 0.000 0.227 119 L C 2.058 178.935 176.870 0.010 0.000 1.146 119 L CA 0.356 55.200 54.840 0.007 0.000 0.858 119 L CB -0.080 41.961 42.059 -0.031 0.000 0.969 119 L HN 0.314 nan 8.230 nan 0.000 0.451 120 A N -0.213 122.634 122.820 0.046 0.000 1.896 120 A HA 0.129 4.449 4.320 0.000 0.000 0.213 120 A C 2.403 180.052 177.584 0.109 0.000 1.306 120 A CA 0.782 52.850 52.037 0.052 0.000 0.626 120 A CB -0.737 18.308 19.000 0.076 0.000 0.994 120 A HN 0.246 nan 8.150 nan 0.000 0.475 121 A N 0.147 123.066 122.820 0.165 0.000 2.139 121 A HA 0.093 4.413 4.320 0.000 0.000 0.221 121 A C 2.307 179.948 177.584 0.095 0.000 1.159 121 A CA 2.072 54.197 52.037 0.146 0.000 0.662 121 A CB -0.983 18.109 19.000 0.153 0.000 0.796 121 A HN 1.131 nan 8.150 nan 0.000 0.463 122 A N 0.661 123.527 122.820 0.076 0.000 1.884 122 A HA -0.172 4.148 4.320 0.000 0.000 0.219 122 A C 1.390 178.999 177.584 0.042 0.000 1.197 122 A CA 1.640 53.707 52.037 0.049 0.000 0.637 122 A CB -0.372 18.648 19.000 0.033 0.000 0.827 122 A HN 0.514 nan 8.150 nan 0.000 0.450 123 K N 0.223 120.649 120.400 0.043 0.000 2.180 123 K HA 0.630 4.950 4.320 0.000 0.000 0.250 123 K C -1.235 175.395 176.600 0.050 0.000 1.135 123 K CA 0.232 56.540 56.287 0.035 0.000 1.037 123 K CB 0.133 32.648 32.500 0.024 0.000 1.624 123 K HN 0.400 nan 8.250 nan 0.000 0.382 124 L N 2.041 123.292 121.223 0.047 0.000 2.591 124 L HA 0.207 4.547 4.340 0.000 0.000 0.257 124 L C -1.989 174.902 176.870 0.035 0.000 0.935 124 L CA -1.572 53.299 54.840 0.052 0.000 0.873 124 L CB 2.840 44.947 42.059 0.081 0.000 1.397 124 L HN 0.114 nan 8.230 nan 0.000 0.414 125 P HA 0.040 nan 4.420 nan 0.000 0.215 125 P C 0.073 177.385 177.300 0.021 0.000 1.157 125 P CA 0.841 63.951 63.100 0.015 0.000 0.859 125 P CB 0.248 31.951 31.700 0.005 0.000 0.786 126 I N -0.967 119.619 120.570 0.025 0.000 3.156 126 I HA 0.113 4.283 4.170 0.000 0.000 0.306 126 I C 0.524 176.662 176.117 0.034 0.000 1.048 126 I CA -0.374 60.941 61.300 0.026 0.000 1.207 126 I CB 0.147 38.160 38.000 0.022 0.000 1.456 126 I HN -0.301 nan 8.210 nan 0.000 0.616 127 K N 1.532 121.951 120.400 0.031 0.000 2.389 127 K HA 0.451 4.771 4.320 0.000 0.000 0.261 127 K C -0.426 176.198 176.600 0.039 0.000 1.014 127 K CA -0.638 55.672 56.287 0.038 0.000 0.920 127 K CB 0.977 33.496 32.500 0.032 0.000 1.149 127 K HN 0.767 nan 8.250 nan 0.000 0.444 128 T N -1.120 113.465 114.554 0.052 0.000 2.897 128 T HA 0.470 4.820 4.350 0.000 0.000 0.278 128 T C 0.225 174.961 174.700 0.060 0.000 0.981 128 T CA -0.608 61.520 62.100 0.047 0.000 0.973 128 T CB 1.795 70.697 68.868 0.057 0.000 1.092 128 T HN 0.377 nan 8.240 nan 0.000 0.543 129 T N -0.773 113.808 114.554 0.046 0.000 2.812 129 T HA 0.575 4.925 4.350 0.000 0.000 0.294 129 T C -1.882 172.870 174.700 0.087 0.000 1.159 129 T CA -0.798 61.353 62.100 0.085 0.000 1.008 129 T CB 1.197 70.106 68.868 0.068 0.000 1.289 129 T HN 0.549 nan 8.240 nan 0.000 0.514 130 F N 2.043 122.002 119.950 0.015 0.000 2.399 130 F HA 0.722 5.249 4.527 -0.000 0.000 0.334 130 F C -0.524 175.292 175.800 0.026 0.000 1.097 130 F CA 0.058 58.070 58.000 0.019 0.000 1.076 130 F CB 1.075 40.120 39.000 0.075 0.000 1.162 130 F HN 0.323 nan 8.300 nan 0.000 0.495 131 V N 2.351 122.104 119.914 -0.268 0.000 3.114 131 V HA 0.535 4.655 4.120 0.000 0.000 0.308 131 V C -0.436 175.625 176.094 -0.056 0.000 1.168 131 V CA -0.853 61.403 62.300 -0.072 0.000 1.015 131 V CB 2.186 33.936 31.823 -0.122 0.000 1.050 131 V HN 0.851 nan 8.190 nan 0.000 0.433 132 T N -1.486 113.100 114.554 0.053 0.000 2.950 132 T HA 0.446 4.796 4.350 0.000 0.000 0.288 132 T C 0.751 175.414 174.700 -0.062 0.000 1.035 132 T CA -0.498 61.632 62.100 0.049 0.000 1.028 132 T CB 2.074 71.015 68.868 0.120 0.000 1.109 132 T HN 0.684 nan 8.240 nan 0.000 0.514 133 K N 0.936 121.258 120.400 -0.130 0.000 2.020 133 K HA -0.085 4.235 4.320 0.000 0.000 0.212 133 K C -0.149 176.391 176.600 -0.101 0.000 1.050 133 K CA 1.704 57.904 56.287 -0.145 0.000 0.929 133 K CB -0.913 31.477 32.500 -0.184 0.000 0.714 133 K HN 0.941 nan 8.250 nan 0.000 0.443 134 T N -0.458 114.052 114.554 -0.073 0.000 0.542 134 T HA -0.118 4.232 4.350 0.000 0.000 0.774 134 T C 0.763 175.425 174.700 -0.063 0.000 0.992 134 T CA 0.241 62.311 62.100 -0.050 0.000 4.076 134 T CB -0.360 68.487 68.868 -0.036 0.000 2.303 134 T HN 0.067 nan 8.240 nan 0.000 0.398 135 V N 2.504 122.388 119.914 -0.050 0.000 2.453 135 V HA -0.147 3.973 4.120 0.000 0.000 0.252 135 V C 1.203 177.262 176.094 -0.058 0.000 1.068 135 V CA 2.249 64.516 62.300 -0.054 0.000 1.070 135 V CB -0.572 31.228 31.823 -0.039 0.000 0.664 135 V HN 0.775 nan 8.190 nan 0.000 0.461 136 M N 0.000 119.570 119.600 -0.050 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 136 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411