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 2c39_1_B DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.424 176.600 -0.294 0.000 1.382 8 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 8 E CB 0.000 29.641 29.700 -0.099 0.000 0.812 9 R N 3.571 123.837 120.500 -0.391 0.000 2.738 9 R HA 0.424 4.765 4.340 0.002 0.000 0.268 9 R C -1.844 174.185 176.300 -0.453 0.000 1.062 9 R CA -1.130 54.576 56.100 -0.656 0.000 1.158 9 R CB 0.224 30.205 30.300 -0.532 0.000 1.046 9 R HN 0.385 nan 8.270 nan 0.000 0.493 10 P HA 0.229 nan 4.420 nan 0.000 0.292 10 P C -1.116 176.077 177.300 -0.179 0.000 1.283 10 P CA -0.667 62.271 63.100 -0.271 0.000 0.835 10 P CB 1.032 32.593 31.700 -0.232 0.000 1.017 11 K N 2.027 122.363 120.400 -0.108 0.000 2.448 11 K HA 0.105 4.426 4.320 0.002 0.000 0.278 11 K C 0.588 177.165 176.600 -0.039 0.000 1.009 11 K CA 0.288 56.538 56.287 -0.062 0.000 0.995 11 K CB -0.698 31.775 32.500 -0.044 0.000 0.917 11 K HN 0.525 nan 8.250 nan 0.000 0.481 12 L N 1.027 122.241 121.223 -0.014 0.000 2.445 12 L HA 0.329 4.671 4.340 0.002 0.000 0.207 12 L C 0.248 177.129 176.870 0.018 0.000 1.053 12 L CA 0.180 55.028 54.840 0.014 0.000 0.841 12 L CB 0.458 42.541 42.059 0.041 0.000 1.074 12 L HN 0.681 nan 8.230 nan 0.000 0.479 13 I N 0.448 121.026 120.570 0.014 0.000 2.355 13 I HA 0.235 4.407 4.170 0.002 0.000 0.288 13 I C -0.417 175.702 176.117 0.005 0.000 0.999 13 I CA -0.085 61.222 61.300 0.013 0.000 1.163 13 I CB 1.204 39.214 38.000 0.017 0.000 1.316 13 I HN -0.075 nan 8.210 nan 0.000 0.454 14 L N 5.203 126.428 121.223 0.003 0.000 2.466 14 L HA 0.207 4.548 4.340 0.002 0.000 0.257 14 L C 1.579 178.449 176.870 0.000 0.000 1.189 14 L CA -0.527 54.312 54.840 -0.002 0.000 0.813 14 L CB 0.360 42.418 42.059 -0.003 0.000 1.118 14 L HN 0.668 nan 8.230 nan 0.000 0.471 15 D N 0.861 121.260 120.400 -0.002 0.000 2.218 15 D HA -0.240 4.402 4.640 0.002 0.000 0.194 15 D C 0.150 176.451 176.300 0.002 0.000 1.007 15 D CA 1.556 55.556 54.000 -0.000 0.000 0.879 15 D CB -0.632 40.166 40.800 -0.002 0.000 0.918 15 D HN 0.731 nan 8.370 nan 0.000 0.449 16 D N -1.791 118.611 120.400 0.002 0.000 2.438 16 D HA 0.436 5.078 4.640 0.002 0.000 0.257 16 D C 1.212 177.515 176.300 0.005 0.000 1.148 16 D CA -0.457 53.545 54.000 0.004 0.000 0.902 16 D CB 1.053 41.855 40.800 0.003 0.000 1.062 16 D HN 0.168 nan 8.370 nan 0.000 0.518 17 G N 2.505 111.310 108.800 0.007 0.000 2.412 17 G HA2 -0.381 3.581 3.960 0.002 0.000 0.252 17 G HA3 -0.381 3.581 3.960 0.002 0.000 0.252 17 G C 0.397 175.303 174.900 0.011 0.000 1.038 17 G CA 0.525 45.631 45.100 0.010 0.000 0.628 17 G HN 0.615 nan 8.290 nan 0.000 0.531 18 K N 1.319 121.725 120.400 0.009 0.000 2.201 18 K HA 0.577 4.898 4.320 0.002 0.000 0.278 18 K C 1.102 177.710 176.600 0.013 0.000 1.027 18 K CA -0.518 55.775 56.287 0.010 0.000 0.909 18 K CB 0.690 33.194 32.500 0.007 0.000 1.062 18 K HN 0.357 nan 8.250 nan 0.000 0.465 19 R N 0.108 120.618 120.500 0.017 0.000 2.574 19 R HA 0.096 4.437 4.340 0.002 0.000 0.266 19 R C 1.355 177.668 176.300 0.021 0.000 1.157 19 R CA -0.019 56.094 56.100 0.022 0.000 1.187 19 R CB 0.266 30.584 30.300 0.029 0.000 1.179 19 R HN 0.765 nan 8.270 nan 0.000 0.600 20 T N -1.161 113.409 114.554 0.028 0.000 2.803 20 T HA -0.159 4.192 4.350 0.002 0.000 0.269 20 T C 0.996 175.712 174.700 0.026 0.000 1.052 20 T CA 1.576 63.692 62.100 0.027 0.000 1.136 20 T CB -0.282 68.610 68.868 0.041 0.000 0.864 20 T HN 0.702 nan 8.240 nan 0.000 0.467 21 D N 0.741 121.157 120.400 0.028 0.000 2.368 21 D HA 0.273 4.914 4.640 0.002 0.000 0.218 21 D C 1.426 177.735 176.300 0.016 0.000 1.112 21 D CA 0.200 54.214 54.000 0.023 0.000 0.834 21 D CB -0.617 40.201 40.800 0.029 0.000 0.953 21 D HN 0.545 nan 8.370 nan 0.000 0.505 22 G N 0.723 109.531 108.800 0.014 0.000 2.143 22 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 22 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 22 G C 0.160 175.065 174.900 0.007 0.000 0.991 22 G CA -0.167 44.938 45.100 0.008 0.000 0.689 22 G HN 0.440 nan 8.290 nan 0.000 0.522 23 R N 0.184 120.692 120.500 0.013 0.000 2.486 23 R HA 0.482 4.823 4.340 0.002 0.000 0.286 23 R C 0.674 176.984 176.300 0.017 0.000 0.999 23 R CA -0.654 55.455 56.100 0.015 0.000 0.993 23 R CB 0.945 31.259 30.300 0.022 0.000 1.084 23 R HN 0.195 nan 8.270 nan 0.000 0.487 24 K N 2.238 122.648 120.400 0.016 0.000 2.180 24 K HA 0.068 4.390 4.320 0.002 0.000 0.251 24 K C -1.650 174.964 176.600 0.024 0.000 1.014 24 K CA -1.439 54.859 56.287 0.018 0.000 0.913 24 K CB 0.469 32.978 32.500 0.016 0.000 1.008 24 K HN 0.263 nan 8.250 nan 0.000 0.490 25 P HA -0.153 nan 4.420 nan 0.000 0.223 25 P C -0.491 176.828 177.300 0.031 0.000 1.144 25 P CA 1.314 64.431 63.100 0.028 0.000 0.783 25 P CB 0.140 31.855 31.700 0.025 0.000 0.771 26 D N -0.741 119.677 120.400 0.030 0.000 2.943 26 D HA 0.172 4.813 4.640 0.002 0.000 0.347 26 D C -0.358 175.968 176.300 0.043 0.000 1.305 26 D CA -0.131 53.890 54.000 0.035 0.000 0.870 26 D CB 0.479 41.296 40.800 0.029 0.000 1.081 26 D HN 0.157 nan 8.370 nan 0.000 0.492 27 E N 0.731 120.959 120.200 0.048 0.000 2.275 27 E HA 0.374 4.725 4.350 0.002 0.000 0.270 27 E C -0.279 176.367 176.600 0.076 0.000 0.882 27 E CA -0.788 55.648 56.400 0.060 0.000 0.758 27 E CB 2.783 32.506 29.700 0.038 0.000 1.195 27 E HN 0.140 nan 8.360 nan 0.000 0.419 28 L N 2.322 123.616 121.223 0.118 0.000 2.453 28 L HA 0.348 4.689 4.340 0.002 0.000 0.261 28 L C 0.959 177.901 176.870 0.121 0.000 1.179 28 L CA -0.288 54.639 54.840 0.145 0.000 0.813 28 L CB 0.348 42.549 42.059 0.237 0.000 1.110 28 L HN 0.358 nan 8.230 nan 0.000 0.466 29 R N 0.197 120.768 120.500 0.118 0.000 2.726 29 R HA 0.167 4.509 4.340 0.002 0.000 0.272 29 R C 0.119 176.486 176.300 0.112 0.000 1.097 29 R CA -0.438 55.717 56.100 0.091 0.000 1.198 29 R CB 0.535 30.889 30.300 0.091 0.000 1.114 29 R HN 0.764 nan 8.270 nan 0.000 0.550 30 S N 0.564 116.295 115.700 0.052 0.000 2.562 30 S HA 0.215 4.686 4.470 0.002 0.000 0.281 30 S C 0.211 174.875 174.600 0.107 0.000 1.333 30 S CA -0.411 57.810 58.200 0.034 0.000 1.052 30 S CB 0.316 63.500 63.200 -0.028 0.000 0.884 30 S HN 0.361 nan 8.310 nan 0.000 0.506 31 I N 1.736 122.403 120.570 0.161 0.000 2.474 31 I HA 0.518 4.689 4.170 0.002 0.000 0.294 31 I C -0.094 175.969 176.117 -0.089 0.000 1.005 31 I CA -0.521 60.810 61.300 0.051 0.000 1.113 31 I CB 2.049 40.097 38.000 0.080 0.000 1.289 31 I HN 0.705 nan 8.210 nan 0.000 0.436 32 K N 7.127 127.386 120.400 -0.234 0.000 2.507 32 K HA 0.696 5.018 4.320 0.002 0.000 0.251 32 K C -1.803 174.549 176.600 -0.413 0.000 0.943 32 K CA -0.446 55.677 56.287 -0.274 0.000 0.794 32 K CB 1.648 34.068 32.500 -0.134 0.000 1.188 32 K HN 0.540 nan 8.250 nan 0.000 0.428 33 I N 3.901 124.229 120.570 -0.404 0.000 2.533 33 I HA 0.298 4.469 4.170 0.002 0.000 0.290 33 I C -0.831 175.219 176.117 -0.111 0.000 1.056 33 I CA -0.642 60.463 61.300 -0.325 0.000 1.057 33 I CB 2.127 39.909 38.000 -0.364 0.000 1.240 33 I HN 0.659 nan 8.210 nan 0.000 0.423 34 E N 6.436 126.661 120.200 0.042 0.000 2.314 34 E HA 0.718 5.069 4.350 0.002 0.000 0.272 34 E C -1.844 174.814 176.600 0.097 0.000 0.884 34 E CA -0.928 55.568 56.400 0.160 0.000 0.753 34 E CB 2.690 32.590 29.700 0.333 0.000 1.213 34 E HN 0.281 nan 8.360 nan 0.000 0.432 35 L N 1.486 122.759 121.223 0.084 0.000 2.334 35 L HA 0.580 4.922 4.340 0.002 0.000 0.272 35 L C 0.974 177.866 176.870 0.037 0.000 1.020 35 L CA 0.533 55.405 54.840 0.053 0.000 0.812 35 L CB 1.746 43.830 42.059 0.042 0.000 1.264 35 L HN 0.958 nan 8.230 nan 0.000 0.439 36 G N 1.650 110.463 108.800 0.022 0.000 2.295 36 G HA2 -0.223 3.738 3.960 0.002 0.000 0.287 36 G HA3 -0.223 3.738 3.960 0.002 0.000 0.287 36 G C 0.607 175.512 174.900 0.008 0.000 1.055 36 G CA 0.518 45.623 45.100 0.008 0.000 0.922 36 G HN 0.560 nan 8.290 nan 0.000 0.503 37 V N -0.531 119.391 119.914 0.014 0.000 3.052 37 V HA 0.333 4.455 4.120 0.002 0.000 0.254 37 V C 1.419 177.519 176.094 0.011 0.000 1.100 37 V CA 1.131 63.439 62.300 0.014 0.000 1.112 37 V CB -0.018 31.822 31.823 0.028 0.000 0.738 37 V HN 0.434 nan 8.190 nan 0.000 0.469 38 L N 0.875 122.102 121.223 0.007 0.000 2.275 38 L HA 0.440 4.781 4.340 0.002 0.000 0.288 38 L C 1.503 178.378 176.870 0.008 0.000 1.046 38 L CA 0.153 54.999 54.840 0.010 0.000 0.805 38 L CB 1.224 43.288 42.059 0.008 0.000 1.193 38 L HN 0.131 nan 8.230 nan 0.000 0.426 39 K N 2.038 122.449 120.400 0.018 0.000 2.167 39 K HA -0.013 4.308 4.320 0.002 0.000 0.203 39 K C 1.110 177.730 176.600 0.033 0.000 1.052 39 K CA 1.079 57.377 56.287 0.018 0.000 0.956 39 K CB -0.317 32.192 32.500 0.015 0.000 0.735 39 K HN 0.672 nan 8.250 nan 0.000 0.451 40 N N 0.082 118.817 118.700 0.058 0.000 2.280 40 N HA 0.185 4.926 4.740 0.002 0.000 0.192 40 N C 0.212 175.835 175.510 0.188 0.000 1.109 40 N CA 0.454 53.565 53.050 0.102 0.000 0.855 40 N CB 0.743 39.288 38.487 0.097 0.000 0.974 40 N HN 0.527 nan 8.380 nan 0.000 0.482 41 A N 0.292 123.160 122.820 0.080 0.000 2.279 41 A HA 0.266 4.587 4.320 0.002 0.000 0.303 41 A C 0.802 178.325 177.584 -0.102 0.000 1.108 41 A CA -0.443 51.515 52.037 -0.132 0.000 0.830 41 A CB 1.038 19.828 19.000 -0.350 0.000 1.106 41 A HN 0.003 nan 8.150 nan 0.000 0.493 42 D N 0.288 120.587 120.400 -0.168 0.000 2.194 42 D HA 0.115 4.757 4.640 0.002 0.000 0.204 42 D C 0.772 177.018 176.300 -0.090 0.000 0.964 42 D CA 1.722 55.675 54.000 -0.078 0.000 0.846 42 D CB 0.340 41.109 40.800 -0.051 0.000 0.962 42 D HN 0.679 nan 8.370 nan 0.000 0.490 43 G N -0.277 108.438 108.800 -0.142 0.000 2.759 43 G HA2 0.461 4.422 3.960 0.002 0.000 0.297 43 G HA3 0.461 4.422 3.960 0.002 0.000 0.297 43 G C -1.161 173.675 174.900 -0.107 0.000 1.434 43 G CA -0.387 44.658 45.100 -0.092 0.000 0.980 43 G HN 0.053 nan 8.290 nan 0.000 0.531 44 S N -0.688 114.979 115.700 -0.054 0.000 2.588 44 S HA 0.965 5.437 4.470 0.002 0.000 0.275 44 S C -0.540 174.068 174.600 0.014 0.000 1.130 44 S CA -0.371 57.811 58.200 -0.031 0.000 0.855 44 S CB 2.125 65.305 63.200 -0.033 0.000 1.116 44 S HN 2.373 nan 8.310 nan 0.000 0.472 45 A N 0.941 123.785 122.820 0.041 0.000 2.577 45 A HA 0.728 5.050 4.320 0.002 0.000 0.297 45 A C -1.512 176.132 177.584 0.100 0.000 1.060 45 A CA -0.761 51.321 52.037 0.075 0.000 0.697 45 A CB 0.857 19.915 19.000 0.098 0.000 1.281 45 A HN 0.850 nan 8.150 nan 0.000 0.402 46 I N 1.397 122.031 120.570 0.108 0.000 2.378 46 I HA 0.492 4.663 4.170 0.002 0.000 0.291 46 I C -0.965 175.245 176.117 0.156 0.000 0.992 46 I CA -0.354 61.021 61.300 0.126 0.000 1.154 46 I CB 1.599 39.658 38.000 0.098 0.000 1.315 46 I HN 0.654 nan 8.210 nan 0.000 0.448 47 F N 4.618 124.595 119.950 0.046 0.000 2.507 47 F HA 0.624 5.153 4.527 0.002 0.000 0.325 47 F C 0.136 175.963 175.800 0.045 0.000 1.116 47 F CA -0.215 57.809 58.000 0.041 0.000 0.930 47 F CB 1.404 40.426 39.000 0.038 0.000 1.146 47 F HN 0.541 nan 8.300 nan 0.000 0.447 48 E N 6.469 126.717 120.200 0.080 0.000 2.210 48 E HA 0.604 4.955 4.350 0.002 0.000 0.266 48 E C -1.374 175.349 176.600 0.206 0.000 0.883 48 E CA -0.865 55.632 56.400 0.163 0.000 0.761 48 E CB 2.175 31.910 29.700 0.057 0.000 1.156 48 E HN 0.688 nan 8.360 nan 0.000 0.412 49 M N 3.124 122.893 119.600 0.281 0.000 2.023 49 M HA 0.466 4.947 4.480 0.002 0.000 0.325 49 M C 1.124 177.509 176.300 0.142 0.000 0.963 49 M CA 0.224 55.665 55.300 0.235 0.000 0.928 49 M CB 0.974 33.735 32.600 0.268 0.000 1.429 49 M HN 1.180 nan 8.290 nan 0.000 0.404 50 G N 3.797 112.660 108.800 0.105 0.000 2.686 50 G HA2 -0.354 3.607 3.960 0.002 0.000 0.329 50 G HA3 -0.354 3.607 3.960 0.002 0.000 0.329 50 G C 0.572 175.514 174.900 0.069 0.000 1.187 50 G CA 0.709 45.853 45.100 0.073 0.000 0.965 50 G HN 0.655 nan 8.290 nan 0.000 0.549 51 N N 1.457 120.198 118.700 0.068 0.000 2.230 51 N HA 0.230 4.972 4.740 0.002 0.000 0.202 51 N C 0.097 175.651 175.510 0.074 0.000 1.119 51 N CA 0.867 53.956 53.050 0.064 0.000 0.851 51 N CB 0.567 39.087 38.487 0.054 0.000 0.990 51 N HN 0.462 nan 8.380 nan 0.000 0.497 52 T N 1.124 115.732 114.554 0.089 0.000 2.811 52 T HA 0.414 4.765 4.350 0.002 0.000 0.309 52 T C 0.501 175.275 174.700 0.123 0.000 1.005 52 T CA -0.435 61.722 62.100 0.095 0.000 0.955 52 T CB 0.634 69.557 68.868 0.093 0.000 0.970 52 T HN 0.179 nan 8.240 nan 0.000 0.496 53 K N 1.433 121.896 120.400 0.105 0.000 2.130 53 K HA 0.897 5.218 4.320 0.002 0.000 0.268 53 K C -0.249 176.413 176.600 0.103 0.000 0.983 53 K CA -0.821 55.537 56.287 0.119 0.000 0.893 53 K CB 1.292 33.852 32.500 0.100 0.000 1.066 53 K HN 0.879 nan 8.250 nan 0.000 0.450 54 A N 1.426 124.322 122.820 0.127 0.000 2.449 54 A HA 0.807 5.128 4.320 0.002 0.000 0.302 54 A C -1.137 176.512 177.584 0.108 0.000 1.048 54 A CA -0.611 51.480 52.037 0.089 0.000 0.708 54 A CB 1.052 20.096 19.000 0.074 0.000 1.274 54 A HN 1.038 nan 8.150 nan 0.000 0.410 55 I N 1.314 121.931 120.570 0.080 0.000 2.474 55 I HA 0.759 4.931 4.170 0.002 0.000 0.294 55 I C -0.097 176.067 176.117 0.079 0.000 1.005 55 I CA -0.586 60.765 61.300 0.085 0.000 1.113 55 I CB 1.689 39.736 38.000 0.078 0.000 1.289 55 I HN 0.849 nan 8.210 nan 0.000 0.436 56 A N 6.146 129.012 122.820 0.077 0.000 2.356 56 A HA 0.907 5.228 4.320 0.002 0.000 0.310 56 A C -1.140 176.468 177.584 0.039 0.000 1.075 56 A CA -0.456 51.624 52.037 0.072 0.000 0.746 56 A CB 1.497 20.535 19.000 0.063 0.000 1.221 56 A HN 0.870 nan 8.150 nan 0.000 0.443 57 A N 1.519 124.366 122.820 0.045 0.000 2.365 57 A HA 0.768 5.089 4.320 0.002 0.000 0.318 57 A C -0.927 176.571 177.584 -0.143 0.000 1.091 57 A CA -0.516 51.465 52.037 -0.094 0.000 0.763 57 A CB 1.401 20.339 19.000 -0.104 0.000 1.248 57 A HN 1.212 nan 8.150 nan 0.000 0.442 58 V N 1.989 121.708 119.914 -0.324 0.000 2.540 58 V HA 0.382 4.503 4.120 0.002 0.000 0.302 58 V C -1.484 174.336 176.094 -0.455 0.000 1.035 58 V CA -0.316 61.840 62.300 -0.240 0.000 0.873 58 V CB 1.354 33.100 31.823 -0.128 0.000 0.992 58 V HN 0.773 nan 8.190 nan 0.000 0.428 59 Y N 2.781 123.132 120.300 0.086 0.000 2.478 59 Y HA 0.604 5.155 4.550 0.002 0.000 0.329 59 Y C 1.078 176.978 175.900 0.000 0.000 0.967 59 Y CA -0.454 57.681 58.100 0.058 0.000 1.255 59 Y CB 1.431 39.956 38.460 0.108 0.000 1.103 59 Y HN 0.765 nan 8.280 nan 0.000 0.497 60 G N 3.513 112.344 108.800 0.051 0.000 2.732 60 G HA2 0.182 4.143 3.960 0.002 0.000 0.244 60 G HA3 0.182 4.143 3.960 0.002 0.000 0.244 60 G C -2.566 172.278 174.900 -0.094 0.000 1.226 60 G CA -1.245 43.819 45.100 -0.060 0.000 0.860 60 G HN 0.336 nan 8.290 nan 0.000 0.583 61 P HA 0.078 nan 4.420 nan 0.000 0.257 61 P C -0.310 176.927 177.300 -0.105 0.000 1.162 61 P CA 0.837 63.776 63.100 -0.267 0.000 0.762 61 P CB 0.180 31.497 31.700 -0.638 0.000 0.753 62 K N 1.401 121.776 120.400 -0.042 0.000 2.512 62 K HA 0.423 4.745 4.320 0.002 0.000 0.263 62 K C -0.672 175.936 176.600 0.012 0.000 0.966 62 K CA -1.051 55.235 56.287 -0.002 0.000 0.851 62 K CB 1.724 34.232 32.500 0.013 0.000 1.395 62 K HN 0.172 nan 8.250 nan 0.000 0.440 63 E N 1.338 121.550 120.200 0.020 0.000 2.508 63 E HA -0.110 4.242 4.350 0.002 0.000 0.266 63 E C -0.611 175.999 176.600 0.016 0.000 1.010 63 E CA 0.521 56.934 56.400 0.022 0.000 0.955 63 E CB 0.509 30.222 29.700 0.022 0.000 0.946 63 E HN 0.363 nan 8.360 nan 0.000 0.454 64 M N 2.434 122.042 119.600 0.013 0.000 2.209 64 M HA 0.139 4.620 4.480 0.002 0.000 0.355 64 M C 1.483 177.785 176.300 0.003 0.000 1.171 64 M CA 0.033 55.335 55.300 0.003 0.000 1.069 64 M CB 0.899 33.493 32.600 -0.010 0.000 1.622 64 M HN 0.890 nan 8.290 nan 0.000 0.459 65 H N 3.319 122.391 119.070 0.002 0.000 2.371 65 H HA -0.052 4.506 4.556 0.002 0.000 0.292 65 H C -1.535 173.805 175.328 0.020 0.000 1.066 65 H CA 1.804 57.858 56.048 0.010 0.000 1.153 65 H CB -2.865 26.902 29.762 0.009 0.000 1.375 65 H HN 0.624 nan 8.280 nan 0.000 0.558 66 P HA 0.345 nan 4.420 nan 0.000 0.291 66 P C 0.276 177.588 177.300 0.020 0.000 1.378 66 P CA -0.360 62.779 63.100 0.065 0.000 0.853 66 P CB 1.077 32.839 31.700 0.102 0.000 1.002 67 R N 2.331 122.875 120.500 0.073 0.000 2.200 67 R HA -0.173 4.168 4.340 0.002 0.000 0.234 67 R C 1.929 178.254 176.300 0.040 0.000 1.127 67 R CA 1.177 57.303 56.100 0.043 0.000 0.989 67 R CB -0.195 30.138 30.300 0.056 0.000 0.869 67 R HN 0.631 nan 8.270 nan 0.000 0.459 68 H N -0.721 118.354 119.070 0.009 0.000 2.521 68 H HA -0.060 4.497 4.556 0.002 0.000 0.286 68 H C 1.439 176.772 175.328 0.009 0.000 1.034 68 H CA 0.777 56.830 56.048 0.008 0.000 1.278 68 H CB -0.152 29.614 29.762 0.007 0.000 1.386 68 H HN 0.272 nan 8.280 nan 0.000 0.567 69 L N 1.837 122.741 121.223 -0.533 0.000 2.567 69 L HA 0.074 4.415 4.340 0.002 0.000 0.225 69 L C 1.003 177.781 176.870 -0.153 0.000 1.119 69 L CA 0.000 54.616 54.840 -0.373 0.000 0.871 69 L CB 0.110 41.921 42.059 -0.412 0.000 1.036 69 L HN 0.202 nan 8.230 nan 0.000 0.459 70 S N -0.053 115.588 115.700 -0.097 0.000 2.645 70 S HA 0.536 5.007 4.470 0.002 0.000 0.266 70 S C -0.338 174.251 174.600 -0.018 0.000 1.258 70 S CA -0.634 57.543 58.200 -0.039 0.000 0.990 70 S CB 1.304 64.496 63.200 -0.014 0.000 0.967 70 S HN 0.073 nan 8.310 nan 0.000 0.556 71 L N 1.467 122.689 121.223 -0.001 0.000 2.334 71 L HA 0.426 4.767 4.340 0.002 0.000 0.276 71 L C -1.429 175.450 176.870 0.015 0.000 1.014 71 L CA -2.456 52.388 54.840 0.007 0.000 0.815 71 L CB 2.308 44.372 42.059 0.008 0.000 1.268 71 L HN 0.533 nan 8.230 nan 0.000 0.428 72 P HA -0.140 nan 4.420 nan 0.000 0.221 72 P C 0.248 177.556 177.300 0.013 0.000 1.150 72 P CA 1.287 64.396 63.100 0.014 0.000 0.800 72 P CB 0.277 31.985 31.700 0.012 0.000 0.787 73 D N -2.199 118.208 120.400 0.011 0.000 2.473 73 D HA 0.068 4.709 4.640 0.002 0.000 0.230 73 D C 0.854 177.159 176.300 0.008 0.000 1.097 73 D CA 0.066 54.068 54.000 0.004 0.000 0.861 73 D CB 0.391 41.191 40.800 -0.001 0.000 1.114 73 D HN 0.121 nan 8.370 nan 0.000 0.500 74 R N 0.248 120.761 120.500 0.021 0.000 2.892 74 R HA 0.716 5.058 4.340 0.002 0.000 0.265 74 R C -0.650 175.689 176.300 0.065 0.000 1.025 74 R CA -0.843 55.279 56.100 0.036 0.000 0.982 74 R CB 2.133 32.449 30.300 0.027 0.000 1.185 74 R HN 0.018 nan 8.270 nan 0.000 0.484 75 A N 1.134 124.017 122.820 0.104 0.000 2.322 75 A HA 0.408 4.729 4.320 0.002 0.000 0.269 75 A C -0.276 177.341 177.584 0.055 0.000 1.094 75 A CA -0.432 51.670 52.037 0.109 0.000 0.807 75 A CB 0.774 19.880 19.000 0.176 0.000 1.047 75 A HN 0.364 nan 8.150 nan 0.000 0.487 76 V N 3.486 123.417 119.914 0.029 0.000 2.364 76 V HA 0.207 4.329 4.120 0.002 0.000 0.272 76 V C 0.136 176.226 176.094 -0.007 0.000 1.036 76 V CA -0.175 62.128 62.300 0.004 0.000 0.880 76 V CB 0.833 32.648 31.823 -0.013 0.000 0.991 76 V HN 0.708 nan 8.190 nan 0.000 0.460 77 L N 6.089 127.305 121.223 -0.012 0.000 2.380 77 L HA 0.483 4.824 4.340 0.002 0.000 0.273 77 L C 0.359 177.195 176.870 -0.057 0.000 1.138 77 L CA -0.177 54.644 54.840 -0.031 0.000 0.832 77 L CB 0.707 42.752 42.059 -0.023 0.000 1.124 77 L HN 0.561 nan 8.230 nan 0.000 0.454 78 R N 2.500 122.943 120.500 -0.096 0.000 2.371 78 R HA 0.535 4.876 4.340 0.002 0.000 0.312 78 R C -1.338 174.826 176.300 -0.226 0.000 0.980 78 R CA -0.406 55.608 56.100 -0.143 0.000 0.867 78 R CB 1.921 32.127 30.300 -0.155 0.000 1.163 78 R HN 0.305 nan 8.270 nan 0.000 0.492 79 V N 3.322 123.135 119.914 -0.168 0.000 2.495 79 V HA 0.514 4.635 4.120 0.002 0.000 0.298 79 V C -0.205 175.818 176.094 -0.119 0.000 1.031 79 V CA -0.825 61.382 62.300 -0.155 0.000 0.871 79 V CB 1.917 33.700 31.823 -0.068 0.000 0.988 79 V HN 0.606 nan 8.190 nan 0.000 0.432 80 R N 3.350 123.783 120.500 -0.111 0.000 2.435 80 R HA 0.385 4.727 4.340 0.002 0.000 0.308 80 R C -1.795 174.588 176.300 0.138 0.000 0.975 80 R CA -0.598 55.517 56.100 0.025 0.000 0.867 80 R CB 1.305 31.637 30.300 0.053 0.000 1.171 80 R HN 0.785 nan 8.270 nan 0.000 0.470 81 Y N 4.750 125.081 120.300 0.051 0.000 2.327 81 Y HA 0.315 4.866 4.550 0.002 0.000 0.336 81 Y C -1.086 174.901 175.900 0.145 0.000 1.035 81 Y CA -0.083 58.060 58.100 0.071 0.000 1.165 81 Y CB 0.615 39.091 38.460 0.027 0.000 1.181 81 Y HN 0.563 nan 8.280 nan 0.000 0.494 82 H N 7.439 126.238 119.070 -0.452 0.000 2.974 82 H HA 0.409 4.966 4.556 0.002 0.000 0.366 82 H C -1.592 173.478 175.328 -0.430 0.000 1.155 82 H CA -1.001 54.865 56.048 -0.303 0.000 1.186 82 H CB 1.614 31.312 29.762 -0.106 0.000 1.799 82 H HN 0.775 nan 8.280 nan 0.000 0.541 83 M N 3.752 122.790 119.600 -0.937 0.000 2.149 83 M HA 0.155 4.637 4.480 0.002 0.000 0.342 83 M C 0.336 176.147 176.300 -0.816 0.000 1.068 83 M CA -0.968 53.916 55.300 -0.693 0.000 0.991 83 M CB 1.663 34.027 32.600 -0.394 0.000 1.596 83 M HN 0.656 nan 8.290 nan 0.000 0.439 84 T N 0.057 114.255 114.554 -0.593 0.000 2.926 84 T HA 0.167 4.518 4.350 0.002 0.000 0.307 84 T C -2.046 172.262 174.700 -0.653 0.000 1.059 84 T CA -1.201 60.490 62.100 -0.681 0.000 1.122 84 T CB 0.319 68.573 68.868 -1.023 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.042 nan 4.420 nan 0.000 0.220 85 P C 0.600 177.793 177.300 -0.177 0.000 1.144 85 P CA 0.872 63.810 63.100 -0.271 0.000 0.800 85 P CB -0.227 31.404 31.700 -0.115 0.000 0.772 86 F N -2.422 117.516 119.950 -0.021 0.000 2.750 86 F HA 0.409 4.937 4.527 0.002 0.000 0.297 86 F C 1.257 177.048 175.800 -0.016 0.000 1.138 86 F CA -0.521 57.472 58.000 -0.012 0.000 1.346 86 F CB -1.357 37.641 39.000 -0.003 0.000 0.965 86 F HN -0.171 nan 8.300 nan 0.000 0.514 87 S N -1.396 114.279 115.700 -0.040 0.000 2.503 87 S HA 0.134 4.606 4.470 0.002 0.000 0.217 87 S C 0.863 175.475 174.600 0.021 0.000 0.999 87 S CA 0.531 58.730 58.200 -0.002 0.000 0.914 87 S CB -0.748 62.381 63.200 -0.119 0.000 0.782 87 S HN 0.458 nan 8.310 nan 0.000 0.520 88 T N -1.115 113.448 114.554 0.014 0.000 2.841 88 T HA 0.549 4.900 4.350 0.002 0.000 0.276 88 T C -0.046 174.676 174.700 0.036 0.000 1.003 88 T CA -0.459 61.651 62.100 0.017 0.000 0.995 88 T CB 0.868 69.732 68.868 -0.007 0.000 1.260 88 T HN -0.140 nan 8.240 nan 0.000 0.581 89 D N 0.639 121.056 120.400 0.029 0.000 2.085 89 D HA 0.094 4.736 4.640 0.002 0.000 0.199 89 D C 0.131 176.450 176.300 0.032 0.000 0.981 89 D CA 1.165 55.186 54.000 0.034 0.000 0.834 89 D CB -0.006 40.813 40.800 0.031 0.000 0.992 89 D HN 0.649 nan 8.370 nan 0.000 0.457 90 E N 0.337 120.550 120.200 0.021 0.000 2.249 90 E HA 0.204 4.556 4.350 0.002 0.000 0.280 90 E C -0.182 176.427 176.600 0.015 0.000 1.016 90 E CA -0.470 55.942 56.400 0.019 0.000 0.830 90 E CB 1.073 30.780 29.700 0.012 0.000 1.081 90 E HN -0.031 nan 8.360 nan 0.000 0.395 91 R N 2.096 122.608 120.500 0.021 0.000 2.483 91 R HA 0.053 4.394 4.340 0.002 0.000 0.329 91 R C -0.275 176.022 176.300 -0.005 0.000 0.961 91 R CA 0.076 56.186 56.100 0.017 0.000 1.041 91 R CB -0.265 30.055 30.300 0.032 0.000 0.930 91 R HN 0.501 nan 8.270 nan 0.000 0.413 92 K N 4.238 124.619 120.400 -0.032 0.000 2.401 92 K HA -0.026 4.295 4.320 0.002 0.000 0.278 92 K C 0.161 176.737 176.600 -0.041 0.000 1.018 92 K CA -0.275 55.984 56.287 -0.047 0.000 0.981 92 K CB 0.202 32.650 32.500 -0.087 0.000 0.933 92 K HN 0.752 nan 8.250 nan 0.000 0.477 93 N N 3.458 122.147 118.700 -0.018 0.000 2.454 93 N HA 0.029 4.770 4.740 0.002 0.000 0.260 93 N C -1.357 174.160 175.510 0.012 0.000 1.218 93 N CA -1.693 51.358 53.050 0.001 0.000 0.904 93 N CB 1.430 39.924 38.487 0.011 0.000 1.065 93 N HN 0.442 nan 8.380 nan 0.000 0.462 94 P HA -0.041 nan 4.420 nan 0.000 0.221 94 P C -0.073 177.322 177.300 0.158 0.000 1.150 94 P CA 0.514 63.685 63.100 0.119 0.000 0.800 94 P CB 0.018 31.771 31.700 0.089 0.000 0.787 95 A N 1.943 124.810 122.820 0.079 0.000 2.546 95 A HA 0.266 4.588 4.320 0.002 0.000 0.243 95 A C -2.046 175.587 177.584 0.082 0.000 1.063 95 A CA -0.759 51.316 52.037 0.063 0.000 0.757 95 A CB -1.193 17.829 19.000 0.037 0.000 0.991 95 A HN 0.118 nan 8.150 nan 0.000 0.503 96 P HA 0.183 nan 4.420 nan 0.000 0.267 96 P C -0.113 177.230 177.300 0.070 0.000 1.205 96 P CA 0.034 63.197 63.100 0.105 0.000 0.765 96 P CB 0.817 32.572 31.700 0.091 0.000 0.828 97 S N 2.708 118.451 115.700 0.071 0.000 2.616 97 S HA 0.334 4.806 4.470 0.002 0.000 0.277 97 S C 1.215 175.838 174.600 0.037 0.000 1.234 97 S CA -0.820 57.406 58.200 0.044 0.000 1.028 97 S CB 1.403 64.624 63.200 0.035 0.000 0.988 97 S HN 0.295 nan 8.310 nan 0.000 0.522 98 R N 0.742 121.253 120.500 0.019 0.000 2.117 98 R HA -0.150 4.192 4.340 0.002 0.000 0.243 98 R C 2.447 178.746 176.300 -0.001 0.000 1.143 98 R CA 1.646 57.751 56.100 0.007 0.000 0.968 98 R CB -0.438 29.861 30.300 -0.002 0.000 0.863 98 R HN 0.713 nan 8.270 nan 0.000 0.444 99 R N 1.651 122.149 120.500 -0.003 0.000 2.092 99 R HA -0.140 4.202 4.340 0.002 0.000 0.231 99 R C 1.554 177.837 176.300 -0.027 0.000 1.119 99 R CA 1.591 57.676 56.100 -0.025 0.000 0.970 99 R CB -0.010 30.277 30.300 -0.023 0.000 0.864 99 R HN 0.350 nan 8.270 nan 0.000 0.440 100 E N 0.297 120.528 120.200 0.051 0.000 2.106 100 E HA -0.154 4.197 4.350 0.002 0.000 0.192 100 E C 2.095 178.747 176.600 0.087 0.000 0.984 100 E CA 1.296 57.785 56.400 0.147 0.000 0.806 100 E CB -0.078 29.764 29.700 0.237 0.000 0.750 100 E HN 0.385 nan 8.360 nan 0.000 0.458 101 I N 1.210 121.810 120.570 0.050 0.000 2.179 101 I HA -0.265 3.907 4.170 0.002 0.000 0.242 101 I C 2.682 178.795 176.117 -0.008 0.000 1.088 101 I CA 1.152 62.469 61.300 0.029 0.000 1.357 101 I CB -0.154 37.859 38.000 0.022 0.000 1.051 101 I HN 0.129 nan 8.210 nan 0.000 0.409 102 E N 1.237 121.417 120.200 -0.033 0.000 2.047 102 E HA -0.209 4.142 4.350 0.002 0.000 0.191 102 E C 2.388 178.931 176.600 -0.095 0.000 0.987 102 E CA 1.179 57.545 56.400 -0.056 0.000 0.799 102 E CB -0.015 29.648 29.700 -0.061 0.000 0.752 102 E HN 0.454 nan 8.360 nan 0.000 0.449 103 L N 0.660 121.784 121.223 -0.166 0.000 2.083 103 L HA -0.171 4.170 4.340 0.002 0.000 0.209 103 L C 2.696 179.447 176.870 -0.199 0.000 1.083 103 L CA 1.024 55.684 54.840 -0.300 0.000 0.752 103 L CB -0.386 41.248 42.059 -0.708 0.000 0.899 103 L HN 0.126 nan 8.230 nan 0.000 0.433 104 S N -0.365 115.289 115.700 -0.076 0.000 2.359 104 S HA -0.220 4.251 4.470 0.002 0.000 0.224 104 S C 2.009 176.599 174.600 -0.017 0.000 1.035 104 S CA 1.352 59.560 58.200 0.013 0.000 1.018 104 S CB -0.176 63.060 63.200 0.061 0.000 0.876 104 S HN 0.322 nan 8.310 nan 0.000 0.448 105 K N 1.102 121.486 120.400 -0.028 0.000 2.097 105 K HA -0.062 4.259 4.320 0.002 0.000 0.206 105 K C 1.966 178.547 176.600 -0.032 0.000 1.049 105 K CA 1.118 57.389 56.287 -0.026 0.000 0.933 105 K CB -0.248 32.238 32.500 -0.024 0.000 0.717 105 K HN 0.225 nan 8.250 nan 0.000 0.442 106 V N 1.610 121.494 119.914 -0.050 0.000 2.307 106 V HA -0.230 3.891 4.120 0.002 0.000 0.245 106 V C 2.342 178.413 176.094 -0.039 0.000 1.045 106 V CA 1.540 63.811 62.300 -0.048 0.000 1.024 106 V CB -0.273 31.507 31.823 -0.072 0.000 0.651 106 V HN 0.275 nan 8.190 nan 0.000 0.449 107 I N -0.409 120.133 120.570 -0.047 0.000 2.286 107 I HA -0.238 3.933 4.170 0.002 0.000 0.248 107 I C 2.737 178.846 176.117 -0.013 0.000 1.115 107 I CA 1.566 62.851 61.300 -0.025 0.000 1.392 107 I CB -0.405 37.593 38.000 -0.003 0.000 1.065 107 I HN 0.210 nan 8.210 nan 0.000 0.418 108 R N 1.100 121.591 120.500 -0.015 0.000 2.066 108 R HA -0.179 4.162 4.340 0.002 0.000 0.232 108 R C 2.138 178.432 176.300 -0.010 0.000 1.131 108 R CA 1.621 57.712 56.100 -0.016 0.000 0.955 108 R CB -0.125 30.162 30.300 -0.021 0.000 0.851 108 R HN 0.380 nan 8.270 nan 0.000 0.432 109 E N -0.142 120.052 120.200 -0.010 0.000 2.118 109 E HA -0.198 4.153 4.350 0.002 0.000 0.195 109 E C 1.904 178.505 176.600 0.002 0.000 0.992 109 E CA 1.102 57.500 56.400 -0.004 0.000 0.804 109 E CB -0.079 29.618 29.700 -0.004 0.000 0.741 109 E HN 0.445 nan 8.360 nan 0.000 0.458 110 A N 1.283 124.104 122.820 0.001 0.000 1.865 110 A HA -0.180 4.142 4.320 0.002 0.000 0.217 110 A C 2.189 179.777 177.584 0.008 0.000 1.191 110 A CA 1.161 53.202 52.037 0.006 0.000 0.623 110 A CB -0.704 18.297 19.000 0.001 0.000 0.826 110 A HN 0.151 nan 8.150 nan 0.000 0.444 111 L N -1.010 120.216 121.223 0.004 0.000 2.141 111 L HA -0.168 4.173 4.340 0.002 0.000 0.209 111 L C 2.513 179.391 176.870 0.013 0.000 1.094 111 L CA 1.370 56.215 54.840 0.008 0.000 0.763 111 L CB -0.490 41.571 42.059 0.003 0.000 0.908 111 L HN 0.486 nan 8.230 nan 0.000 0.437 112 E N -0.191 120.015 120.200 0.010 0.000 2.204 112 E HA -0.189 4.162 4.350 0.002 0.000 0.195 112 E C 2.209 178.819 176.600 0.016 0.000 0.990 112 E CA 1.369 57.777 56.400 0.013 0.000 0.821 112 E CB 0.094 29.799 29.700 0.008 0.000 0.750 112 E HN 0.516 nan 8.360 nan 0.000 0.477 113 S N -0.380 115.329 115.700 0.014 0.000 2.461 113 S HA 0.075 4.546 4.470 0.002 0.000 0.228 113 S C 1.890 176.500 174.600 0.017 0.000 1.005 113 S CA 0.538 58.746 58.200 0.014 0.000 0.942 113 S CB 0.448 63.655 63.200 0.012 0.000 0.776 113 S HN 0.251 nan 8.310 nan 0.000 0.514 114 A N 1.388 124.221 122.820 0.022 0.000 1.901 114 A HA 0.493 4.814 4.320 0.002 0.000 0.210 114 A C 0.955 178.562 177.584 0.038 0.000 1.208 114 A CA 0.246 52.299 52.037 0.028 0.000 0.644 114 A CB -0.481 18.537 19.000 0.030 0.000 0.863 114 A HN 0.353 nan 8.150 nan 0.000 0.454 115 V N 1.883 121.823 119.914 0.043 0.000 2.521 115 V HA 0.088 4.209 4.120 0.002 0.000 0.286 115 V C 0.192 176.329 176.094 0.072 0.000 1.034 115 V CA 0.055 62.394 62.300 0.065 0.000 1.045 115 V CB 0.867 32.729 31.823 0.064 0.000 0.974 115 V HN 0.426 nan 8.190 nan 0.000 0.480 116 L N 6.401 127.677 121.223 0.088 0.000 2.376 116 L HA 0.065 4.406 4.340 0.002 0.000 0.250 116 L C 1.443 178.361 176.870 0.080 0.000 1.335 116 L CA -0.200 54.674 54.840 0.058 0.000 1.214 116 L CB -0.023 42.051 42.059 0.024 0.000 1.395 116 L HN 0.782 nan 8.230 nan 0.000 0.424 117 V N -1.669 118.299 119.914 0.090 0.000 2.626 117 V HA -0.206 3.915 4.120 0.002 0.000 0.252 117 V C 2.412 178.541 176.094 0.058 0.000 1.067 117 V CA 1.727 64.104 62.300 0.130 0.000 1.081 117 V CB -1.185 30.693 31.823 0.091 0.000 0.686 117 V HN 0.730 nan 8.190 nan 0.000 0.468 118 E N 0.535 120.730 120.200 -0.008 0.000 2.510 118 E HA -0.044 4.308 4.350 0.002 0.000 0.202 118 E C 1.806 178.325 176.600 -0.136 0.000 1.072 118 E CA 1.389 57.761 56.400 -0.047 0.000 0.883 118 E CB -0.670 29.006 29.700 -0.040 0.000 0.818 118 E HN 0.618 nan 8.360 nan 0.000 0.548 119 L N -1.576 119.478 121.223 -0.282 0.000 2.446 119 L HA 0.264 4.606 4.340 0.002 0.000 0.219 119 L C 0.159 176.541 176.870 -0.815 0.000 1.116 119 L CA 0.758 55.218 54.840 -0.633 0.000 0.844 119 L CB 0.225 41.693 42.059 -0.985 0.000 0.970 119 L HN 0.413 nan 8.230 nan 0.000 0.457 120 F N -0.282 119.672 119.950 0.006 0.000 2.531 120 F HA 0.394 4.923 4.527 0.002 0.000 0.333 120 F C -2.282 173.521 175.800 0.005 0.000 1.292 120 F CA -2.348 55.657 58.000 0.007 0.000 1.184 120 F CB 0.130 39.135 39.000 0.009 0.000 1.426 120 F HN -0.159 nan 8.300 nan 0.000 0.559 121 P HA 0.201 nan 4.420 nan 0.000 0.274 121 P C 0.275 177.621 177.300 0.076 0.000 1.231 121 P CA -0.132 63.008 63.100 0.068 0.000 0.790 121 P CB 0.671 32.388 31.700 0.028 0.000 0.951 122 R N -2.254 118.279 120.500 0.055 0.000 3.953 122 R HA -0.116 4.226 4.340 0.002 0.000 0.340 122 R C 0.360 176.689 176.300 0.049 0.000 1.195 122 R CA 1.438 57.564 56.100 0.044 0.000 0.929 122 R CB -3.128 27.196 30.300 0.039 0.000 1.402 122 R HN 0.767 nan 8.270 nan 0.000 0.540 123 T N -3.386 111.208 114.554 0.067 0.000 2.942 123 T HA 0.868 5.219 4.350 0.002 0.000 0.289 123 T C -0.294 174.426 174.700 0.033 0.000 1.044 123 T CA -0.179 61.954 62.100 0.054 0.000 1.023 123 T CB 2.925 71.838 68.868 0.076 0.000 1.123 123 T HN 0.344 nan 8.240 nan 0.000 0.512 124 A N 1.588 124.413 122.820 0.009 0.000 2.356 124 A HA 0.767 5.089 4.320 0.002 0.000 0.310 124 A C -0.636 176.938 177.584 -0.017 0.000 1.075 124 A CA -1.005 51.031 52.037 -0.002 0.000 0.746 124 A CB 0.698 19.696 19.000 -0.004 0.000 1.221 124 A HN 0.881 nan 8.150 nan 0.000 0.443 125 I N 2.364 122.917 120.570 -0.029 0.000 2.339 125 I HA 0.281 4.452 4.170 0.002 0.000 0.290 125 I C -1.008 175.086 176.117 -0.038 0.000 0.994 125 I CA -0.526 60.749 61.300 -0.042 0.000 1.191 125 I CB 1.705 39.666 38.000 -0.066 0.000 1.343 125 I HN 0.473 nan 8.210 nan 0.000 0.458 126 D N 6.659 127.062 120.400 0.004 0.000 2.280 126 D HA 0.332 4.974 4.640 0.002 0.000 0.236 126 D C -0.496 175.749 176.300 -0.091 0.000 1.082 126 D CA -0.170 53.787 54.000 -0.072 0.000 0.834 126 D CB 2.400 43.254 40.800 0.090 0.000 1.100 126 D HN 0.046 nan 8.370 nan 0.000 0.486 127 V N 3.813 123.568 119.914 -0.265 0.000 2.304 127 V HA 0.328 4.450 4.120 0.002 0.000 0.278 127 V C -0.444 175.494 176.094 -0.259 0.000 1.018 127 V CA -0.694 61.511 62.300 -0.157 0.000 0.814 127 V CB -0.026 31.743 31.823 -0.091 0.000 1.021 127 V HN 0.318 nan 8.190 nan 0.000 0.440 128 F N 2.211 122.203 119.950 0.071 0.000 2.399 128 F HA 0.657 5.185 4.527 0.002 0.000 0.334 128 F C 0.770 176.599 175.800 0.047 0.000 1.097 128 F CA -0.257 57.787 58.000 0.075 0.000 1.076 128 F CB 2.016 41.088 39.000 0.120 0.000 1.162 128 F HN 0.260 nan 8.300 nan 0.000 0.495 129 T N 3.096 117.773 114.554 0.205 0.000 2.928 129 T HA 0.342 4.694 4.350 0.002 0.000 0.296 129 T C -1.067 173.659 174.700 0.044 0.000 1.000 129 T CA -0.786 61.376 62.100 0.104 0.000 0.989 129 T CB 1.095 70.007 68.868 0.074 0.000 1.005 129 T HN 0.385 nan 8.240 nan 0.000 0.442 130 E N 2.685 122.898 120.200 0.021 0.000 2.222 130 E HA 0.438 4.790 4.350 0.002 0.000 0.267 130 E C -0.835 175.707 176.600 -0.097 0.000 0.884 130 E CA -0.895 55.481 56.400 -0.041 0.000 0.764 130 E CB 2.582 32.306 29.700 0.040 0.000 1.169 130 E HN 0.385 nan 8.360 nan 0.000 0.413 131 I N 2.867 123.309 120.570 -0.214 0.000 2.312 131 I HA 0.052 4.223 4.170 0.002 0.000 0.291 131 I C 1.305 177.356 176.117 -0.109 0.000 1.031 131 I CA 0.214 61.421 61.300 -0.155 0.000 1.293 131 I CB 0.601 38.472 38.000 -0.214 0.000 1.403 131 I HN 0.477 nan 8.210 nan 0.000 0.484 132 L N 4.828 126.047 121.223 -0.007 0.000 2.354 132 L HA 0.213 4.554 4.340 0.002 0.000 0.212 132 L C 0.424 177.354 176.870 0.100 0.000 1.091 132 L CA 0.443 55.326 54.840 0.072 0.000 0.828 132 L CB -0.183 41.954 42.059 0.130 0.000 0.973 132 L HN 0.558 nan 8.230 nan 0.000 0.461 133 Q N -0.180 119.658 119.800 0.064 0.000 2.271 133 Q HA 0.617 4.958 4.340 0.002 0.000 0.268 133 Q C -1.218 174.808 176.000 0.042 0.000 1.021 133 Q CA -0.356 55.486 55.803 0.066 0.000 0.802 133 Q CB 2.905 31.690 28.738 0.078 0.000 1.282 133 Q HN 0.154 nan 8.270 nan 0.000 0.431 134 A N 1.915 124.753 122.820 0.031 0.000 2.287 134 A HA 0.510 4.831 4.320 0.002 0.000 0.317 134 A C -0.651 176.954 177.584 0.036 0.000 1.220 134 A CA -0.284 51.771 52.037 0.029 0.000 0.835 134 A CB 0.630 19.637 19.000 0.011 0.000 1.180 134 A HN 0.661 nan 8.150 nan 0.000 0.500 135 D N 1.500 121.926 120.400 0.043 0.000 2.940 135 D HA 0.474 5.115 4.640 0.002 0.000 0.366 135 D C 0.121 176.444 176.300 0.039 0.000 1.446 135 D CA 0.902 54.927 54.000 0.042 0.000 0.780 135 D CB 0.138 40.968 40.800 0.050 0.000 1.206 135 D HN 1.472 nan 8.370 nan 0.000 0.454 136 A N -0.965 121.873 122.820 0.030 0.000 2.443 136 A HA 0.308 4.629 4.320 0.002 0.000 0.686 136 A C 1.372 178.973 177.584 0.029 0.000 0.144 136 A CA 0.726 52.775 52.037 0.021 0.000 0.033 136 A CB -1.358 17.649 19.000 0.013 0.000 3.972 136 A HN 1.388 nan 8.150 nan 0.000 0.548 137 G N -0.313 108.495 108.800 0.013 0.000 2.155 137 G HA2 -0.063 3.899 3.960 0.002 0.000 0.257 137 G HA3 -0.063 3.899 3.960 0.002 0.000 0.257 137 G C 1.639 176.552 174.900 0.020 0.000 0.983 137 G CA 1.821 46.925 45.100 0.007 0.000 0.676 137 G HN 2.609 nan 8.290 nan 0.000 0.528 138 S N 0.362 116.094 115.700 0.053 0.000 2.419 138 S HA -0.134 4.337 4.470 0.002 0.000 0.233 138 S C 2.219 176.926 174.600 0.179 0.000 1.016 138 S CA 1.428 59.697 58.200 0.114 0.000 0.974 138 S CB -0.310 62.982 63.200 0.154 0.000 0.786 138 S HN 1.015 nan 8.310 nan 0.000 0.492 139 R N 1.121 121.664 120.500 0.071 0.000 2.148 139 R HA 0.136 4.477 4.340 0.002 0.000 0.223 139 R C 2.006 178.297 176.300 -0.014 0.000 1.088 139 R CA 1.194 57.283 56.100 -0.019 0.000 0.985 139 R CB -0.634 29.553 30.300 -0.188 0.000 0.880 139 R HN 0.427 nan 8.270 nan 0.000 0.451 140 L N 0.720 121.919 121.223 -0.040 0.000 2.127 140 L HA 0.006 4.347 4.340 0.002 0.000 0.203 140 L C 2.433 179.202 176.870 -0.170 0.000 1.080 140 L CA 0.288 55.074 54.840 -0.090 0.000 0.768 140 L CB -0.095 41.912 42.059 -0.087 0.000 0.924 140 L HN -0.035 nan 8.230 nan 0.000 0.444 141 V N -0.745 119.083 119.914 -0.143 0.000 2.407 141 V HA -0.290 3.832 4.120 0.002 0.000 0.248 141 V C 2.723 178.719 176.094 -0.163 0.000 1.055 141 V CA 1.988 64.145 62.300 -0.238 0.000 1.049 141 V CB -0.393 31.419 31.823 -0.018 0.000 0.662 141 V HN 0.526 nan 8.190 nan 0.000 0.455 142 S N 0.134 115.826 115.700 -0.015 0.000 2.356 142 S HA -0.199 4.272 4.470 0.002 0.000 0.223 142 S C 2.000 176.602 174.600 0.005 0.000 1.032 142 S CA 1.974 60.204 58.200 0.051 0.000 1.005 142 S CB -0.356 62.975 63.200 0.218 0.000 0.867 142 S HN 0.430 nan 8.310 nan 0.000 0.449 143 L N 1.230 122.437 121.223 -0.027 0.000 2.046 143 L HA 0.100 4.442 4.340 0.002 0.000 0.208 143 L C 2.408 179.233 176.870 -0.074 0.000 1.077 143 L CA 1.984 56.801 54.840 -0.038 0.000 0.747 143 L CB -0.639 41.393 42.059 -0.045 0.000 0.896 143 L HN 0.410 nan 8.230 nan 0.000 0.432 144 M N -1.163 118.325 119.600 -0.187 0.000 2.156 144 M HA -0.100 4.381 4.480 0.002 0.000 0.264 144 M C 2.308 178.560 176.300 -0.081 0.000 1.067 144 M CA 1.462 56.627 55.300 -0.224 0.000 1.131 144 M CB -0.537 31.696 32.600 -0.612 0.000 1.368 144 M HN 0.428 nan 8.290 nan 0.000 0.416 145 A N 0.714 123.491 122.820 -0.071 0.000 1.908 145 A HA -0.121 4.200 4.320 0.002 0.000 0.218 145 A C 2.373 179.997 177.584 0.068 0.000 1.181 145 A CA 2.088 54.185 52.037 0.101 0.000 0.627 145 A CB -0.952 18.119 19.000 0.117 0.000 0.818 145 A HN 0.495 nan 8.150 nan 0.000 0.445 146 A N -0.961 121.878 122.820 0.031 0.000 1.858 146 A HA -0.127 4.194 4.320 0.002 0.000 0.216 146 A C 2.491 180.089 177.584 0.024 0.000 1.190 146 A CA 2.233 54.285 52.037 0.025 0.000 0.617 146 A CB -1.196 17.814 19.000 0.017 0.000 0.827 146 A HN 0.551 nan 8.150 nan 0.000 0.443 147 S N -0.595 115.119 115.700 0.024 0.000 2.374 147 S HA -0.157 4.314 4.470 0.002 0.000 0.227 147 S C 1.905 176.534 174.600 0.050 0.000 1.037 147 S CA 1.742 59.964 58.200 0.035 0.000 1.024 147 S CB -0.492 62.731 63.200 0.039 0.000 0.861 147 S HN 0.460 nan 8.310 nan 0.000 0.456 148 L N 0.634 121.898 121.223 0.069 0.000 2.156 148 L HA 0.015 4.356 4.340 0.002 0.000 0.208 148 L C 2.774 179.674 176.870 0.050 0.000 1.095 148 L CA 1.057 55.943 54.840 0.077 0.000 0.770 148 L CB -0.512 41.623 42.059 0.126 0.000 0.914 148 L HN 0.380 nan 8.230 nan 0.000 0.439 149 A N -0.145 122.699 122.820 0.041 0.000 1.968 149 A HA -0.097 4.224 4.320 0.002 0.000 0.217 149 A C 2.226 179.805 177.584 -0.009 0.000 1.169 149 A CA 1.075 53.119 52.037 0.011 0.000 0.638 149 A CB -0.490 18.511 19.000 0.002 0.000 0.812 149 A HN 0.327 nan 8.150 nan 0.000 0.446 150 L N -0.724 120.499 121.223 0.000 0.000 2.017 150 L HA -0.182 4.159 4.340 0.002 0.000 0.208 150 L C 3.110 179.984 176.870 0.007 0.000 1.073 150 L CA 1.151 55.989 54.840 -0.004 0.000 0.745 150 L CB -0.558 41.506 42.059 0.008 0.000 0.894 150 L HN 0.408 nan 8.230 nan 0.000 0.432 151 A N -0.213 122.620 122.820 0.022 0.000 1.940 151 A HA -0.311 4.010 4.320 0.002 0.000 0.219 151 A C 1.953 179.547 177.584 0.016 0.000 1.176 151 A CA 2.273 54.326 52.037 0.026 0.000 0.631 151 A CB -0.706 18.314 19.000 0.034 0.000 0.814 151 A HN 0.472 nan 8.150 nan 0.000 0.446 152 D N -0.351 120.056 120.400 0.011 0.000 2.144 152 D HA 0.030 4.671 4.640 0.002 0.000 0.200 152 D C 1.812 178.106 176.300 -0.009 0.000 0.978 152 D CA 1.279 55.281 54.000 0.003 0.000 0.833 152 D CB -0.174 40.627 40.800 0.002 0.000 0.961 152 D HN 0.346 nan 8.370 nan 0.000 0.470 153 A N -0.616 122.191 122.820 -0.022 0.000 2.239 153 A HA 0.352 4.673 4.320 0.002 0.000 0.209 153 A C 1.773 179.344 177.584 -0.022 0.000 1.171 153 A CA 1.011 53.026 52.037 -0.036 0.000 0.768 153 A CB -0.800 18.163 19.000 -0.062 0.000 0.790 153 A HN 0.451 nan 8.150 nan 0.000 0.478 154 G N -0.782 108.018 108.800 -0.001 0.000 2.221 154 G HA2 -0.242 3.720 3.960 0.002 0.000 0.265 154 G HA3 -0.242 3.720 3.960 0.002 0.000 0.265 154 G C -0.004 174.917 174.900 0.036 0.000 1.041 154 G CA 0.414 45.526 45.100 0.019 0.000 0.807 154 G HN 0.501 nan 8.290 nan 0.000 0.502 155 I N 1.285 121.872 120.570 0.028 0.000 2.342 155 I HA 0.297 4.468 4.170 0.002 0.000 0.291 155 I C -1.751 174.433 176.117 0.111 0.000 1.010 155 I CA -2.419 58.917 61.300 0.061 0.000 1.308 155 I CB 1.391 39.385 38.000 -0.010 0.000 1.400 155 I HN -0.115 nan 8.210 nan 0.000 0.488 156 P HA 0.236 nan 4.420 nan 0.000 0.267 156 P C -0.892 176.473 177.300 0.108 0.000 1.205 156 P CA 0.130 63.307 63.100 0.129 0.000 0.765 156 P CB 0.513 32.290 31.700 0.129 0.000 0.828 157 M N 1.903 121.549 119.600 0.076 0.000 2.550 157 M HA 0.384 4.865 4.480 0.002 0.000 0.292 157 M C 1.345 177.676 176.300 0.052 0.000 1.221 157 M CA -0.799 54.539 55.300 0.064 0.000 0.873 157 M CB 2.742 35.380 32.600 0.062 0.000 1.727 157 M HN 0.179 nan 8.290 nan 0.000 0.459 158 R N 0.304 120.829 120.500 0.043 0.000 2.091 158 R HA -0.048 4.293 4.340 0.002 0.000 0.238 158 R C 0.021 176.347 176.300 0.044 0.000 1.136 158 R CA 1.270 57.390 56.100 0.034 0.000 0.959 158 R CB 0.002 30.315 30.300 0.022 0.000 0.856 158 R HN 0.592 nan 8.270 nan 0.000 0.437 159 D N -2.329 118.104 120.400 0.055 0.000 2.710 159 D HA 0.233 4.874 4.640 0.002 0.000 0.276 159 D C -1.245 175.120 176.300 0.108 0.000 1.267 159 D CA -0.616 53.435 54.000 0.086 0.000 0.772 159 D CB 0.885 41.715 40.800 0.049 0.000 1.299 159 D HN -0.179 nan 8.370 nan 0.000 0.421 160 L N 0.898 122.237 121.223 0.192 0.000 2.453 160 L HA 0.420 4.762 4.340 0.002 0.000 0.261 160 L C 0.258 177.220 176.870 0.153 0.000 1.179 160 L CA -0.419 54.538 54.840 0.196 0.000 0.813 160 L CB 0.483 42.705 42.059 0.272 0.000 1.110 160 L HN 0.317 nan 8.230 nan 0.000 0.466 161 I N 1.800 122.433 120.570 0.106 0.000 2.339 161 I HA 0.473 4.644 4.170 0.002 0.000 0.290 161 I C -0.017 176.139 176.117 0.065 0.000 0.994 161 I CA -0.159 61.174 61.300 0.055 0.000 1.191 161 I CB 1.541 39.553 38.000 0.020 0.000 1.343 161 I HN 0.579 nan 8.210 nan 0.000 0.458 162 A N 4.699 127.550 122.820 0.052 0.000 2.365 162 A HA 0.959 5.280 4.320 0.002 0.000 0.318 162 A C -0.259 177.326 177.584 0.002 0.000 1.091 162 A CA -0.566 51.504 52.037 0.055 0.000 0.763 162 A CB 1.649 20.731 19.000 0.136 0.000 1.248 162 A HN 0.822 nan 8.150 nan 0.000 0.442 163 G N -0.097 108.691 108.800 -0.019 0.000 2.759 163 G HA2 0.680 4.641 3.960 0.002 0.000 0.297 163 G HA3 0.680 4.641 3.960 0.002 0.000 0.297 163 G C -1.086 173.802 174.900 -0.020 0.000 1.434 163 G CA 0.080 45.165 45.100 -0.024 0.000 0.980 163 G HN 1.731 nan 8.290 nan 0.000 0.531 164 V N -1.113 118.798 119.914 -0.004 0.000 3.001 164 V HA 0.945 5.066 4.120 0.002 0.000 0.314 164 V C 0.307 176.393 176.094 -0.014 0.000 1.099 164 V CA -1.122 61.180 62.300 0.004 0.000 0.989 164 V CB 1.523 33.361 31.823 0.024 0.000 1.040 164 V HN 1.626 nan 8.190 nan 0.000 0.434 165 A N 1.918 124.731 122.820 -0.012 0.000 2.274 165 A HA 0.780 5.102 4.320 0.002 0.000 0.309 165 A C -0.421 177.158 177.584 -0.009 0.000 1.226 165 A CA -0.547 51.473 52.037 -0.027 0.000 0.853 165 A CB 1.115 20.099 19.000 -0.027 0.000 1.146 165 A HN 1.389 nan 8.150 nan 0.000 0.518 166 V N 2.502 122.407 119.914 -0.016 0.000 2.667 166 V HA 0.903 5.024 4.120 0.002 0.000 0.308 166 V C 0.495 176.590 176.094 0.002 0.000 1.048 166 V CA 0.621 62.924 62.300 0.006 0.000 0.928 166 V CB 1.946 33.782 31.823 0.023 0.000 1.004 166 V HN 1.356 nan 8.190 nan 0.000 0.444 167 G N 3.180 111.991 108.800 0.018 0.000 2.708 167 G HA2 0.747 4.708 3.960 0.002 0.000 0.289 167 G HA3 0.747 4.708 3.960 0.002 0.000 0.289 167 G C -1.200 173.720 174.900 0.034 0.000 1.416 167 G CA -0.145 44.968 45.100 0.021 0.000 0.829 167 G HN 1.020 nan 8.290 nan 0.000 0.480 168 K N -1.126 119.297 120.400 0.038 0.000 2.292 168 K HA 0.938 5.259 4.320 0.002 0.000 0.257 168 K C 0.304 176.932 176.600 0.047 0.000 0.940 168 K CA 0.140 56.453 56.287 0.043 0.000 0.811 168 K CB 1.553 34.081 32.500 0.046 0.000 1.120 168 K HN 1.629 nan 8.250 nan 0.000 0.428 169 A N 0.535 123.384 122.820 0.048 0.000 3.515 169 A HA 0.494 4.815 4.320 0.002 0.000 0.195 169 A C -0.021 177.593 177.584 0.050 0.000 1.726 169 A CA 0.071 52.141 52.037 0.056 0.000 1.882 169 A CB -0.155 18.878 19.000 0.055 0.000 1.472 169 A HN 0.692 nan 8.150 nan 0.000 0.476 170 D N 0.764 121.190 120.400 0.042 0.000 2.736 170 D HA 0.379 5.020 4.640 0.002 0.000 0.228 170 D C 1.071 177.388 176.300 0.029 0.000 1.077 170 D CA 1.535 55.554 54.000 0.032 0.000 1.096 170 D CB -0.809 40.004 40.800 0.021 0.000 1.138 170 D HN 0.927 nan 8.370 nan 0.000 0.461 171 G N -0.402 108.418 108.800 0.034 0.000 2.196 171 G HA2 -0.299 3.662 3.960 0.002 0.000 0.268 171 G HA3 -0.299 3.662 3.960 0.002 0.000 0.268 171 G C 0.441 175.360 174.900 0.032 0.000 0.975 171 G CA 0.358 45.477 45.100 0.032 0.000 0.648 171 G HN 0.421 nan 8.290 nan 0.000 0.538 172 V N 1.392 121.326 119.914 0.032 0.000 2.435 172 V HA 0.556 4.677 4.120 0.002 0.000 0.290 172 V C 0.835 176.949 176.094 0.034 0.000 1.030 172 V CA -0.856 61.463 62.300 0.031 0.000 0.881 172 V CB 1.761 33.600 31.823 0.027 0.000 0.983 172 V HN 0.288 nan 8.190 nan 0.000 0.445 173 I N 6.244 126.835 120.570 0.034 0.000 2.452 173 I HA 0.303 4.475 4.170 0.002 0.000 0.287 173 I C 0.082 176.219 176.117 0.033 0.000 1.079 173 I CA 0.437 61.759 61.300 0.036 0.000 1.387 173 I CB 0.397 38.419 38.000 0.038 0.000 1.404 173 I HN 0.577 nan 8.210 nan 0.000 0.522 174 I N 4.629 125.220 120.570 0.034 0.000 2.740 174 I HA 0.640 4.811 4.170 0.002 0.000 0.303 174 I C -1.123 175.014 176.117 0.034 0.000 1.044 174 I CA -1.157 60.163 61.300 0.034 0.000 1.064 174 I CB 2.031 40.053 38.000 0.036 0.000 1.249 174 I HN 0.331 nan 8.210 nan 0.000 0.433 175 L N 3.751 124.995 121.223 0.036 0.000 2.322 175 L HA 0.572 4.913 4.340 0.002 0.000 0.281 175 L C -0.873 176.023 176.870 0.043 0.000 1.014 175 L CA 0.346 55.209 54.840 0.038 0.000 0.815 175 L CB 1.108 43.191 42.059 0.041 0.000 1.247 175 L HN 0.815 nan 8.230 nan 0.000 0.421 176 D N 3.544 123.968 120.400 0.040 0.000 4.621 176 D HA -0.166 4.476 4.640 0.002 0.000 0.241 176 D C -1.275 175.051 176.300 0.044 0.000 1.065 176 D CA 0.794 54.822 54.000 0.046 0.000 1.247 176 D CB -0.172 40.667 40.800 0.066 0.000 0.793 176 D HN 0.496 nan 8.370 nan 0.000 0.391 177 L N 2.688 123.932 121.223 0.034 0.000 2.399 177 L HA 0.415 4.756 4.340 0.002 0.000 0.266 177 L C 1.596 178.490 176.870 0.039 0.000 1.114 177 L CA -0.831 54.029 54.840 0.035 0.000 0.804 177 L CB 0.800 42.874 42.059 0.024 0.000 1.146 177 L HN 0.349 nan 8.230 nan 0.000 0.451 178 N N 0.274 119.001 118.700 0.045 0.000 2.263 178 N HA 0.036 4.778 4.740 0.002 0.000 0.239 178 N C 1.240 176.775 175.510 0.042 0.000 1.317 178 N CA 0.567 53.647 53.050 0.050 0.000 0.909 178 N CB 0.483 39.008 38.487 0.063 0.000 1.171 178 N HN 0.757 nan 8.380 nan 0.000 0.492 179 E N -0.493 119.733 120.200 0.044 0.000 2.106 179 E HA -0.144 4.207 4.350 0.002 0.000 0.192 179 E C 1.735 178.355 176.600 0.033 0.000 0.984 179 E CA 1.916 58.335 56.400 0.031 0.000 0.806 179 E CB -1.148 28.574 29.700 0.037 0.000 0.750 179 E HN 0.668 nan 8.360 nan 0.000 0.458 180 T N 0.089 114.693 114.554 0.083 0.000 2.937 180 T HA 0.004 4.355 4.350 0.002 0.000 0.260 180 T C 1.899 176.711 174.700 0.187 0.000 1.051 180 T CA 1.048 63.252 62.100 0.173 0.000 1.141 180 T CB -0.028 68.956 68.868 0.193 0.000 0.879 180 T HN 0.566 nan 8.240 nan 0.000 0.459 181 E N 1.037 121.307 120.200 0.117 0.000 2.152 181 E HA -0.114 4.238 4.350 0.002 0.000 0.192 181 E C 2.037 178.671 176.600 0.057 0.000 0.983 181 E CA 0.677 57.139 56.400 0.103 0.000 0.818 181 E CB -0.026 29.718 29.700 0.073 0.000 0.758 181 E HN 0.315 nan 8.360 nan 0.000 0.467 182 D N 0.496 120.905 120.400 0.014 0.000 2.144 182 D HA -0.162 4.479 4.640 0.002 0.000 0.199 182 D C 1.925 178.169 176.300 -0.093 0.000 0.984 182 D CA 0.876 54.857 54.000 -0.031 0.000 0.834 182 D CB 0.093 40.871 40.800 -0.038 0.000 0.955 182 D HN 0.158 nan 8.370 nan 0.000 0.465 183 M N -1.529 117.976 119.600 -0.158 0.000 2.200 183 M HA -0.115 4.367 4.480 0.002 0.000 0.265 183 M C 0.946 176.880 176.300 -0.610 0.000 1.066 183 M CA 1.536 56.565 55.300 -0.452 0.000 1.127 183 M CB 0.085 32.343 32.600 -0.569 0.000 1.379 183 M HN 0.028 nan 8.290 nan 0.000 0.420 184 W N -0.531 120.772 121.300 0.004 0.000 2.725 184 W HA 0.399 5.060 4.660 0.001 0.000 0.336 184 W C 0.921 177.443 176.519 0.004 0.000 1.012 184 W CA -0.519 56.829 57.345 0.004 0.000 1.566 184 W CB -0.137 29.326 29.460 0.005 0.000 1.068 184 W HN 0.116 nan 8.180 nan 0.000 0.546 185 G N 0.842 109.742 108.800 0.167 0.000 2.527 185 G HA2 0.351 4.312 3.960 0.002 0.000 0.248 185 G HA3 0.351 4.312 3.960 0.002 0.000 0.248 185 G C 0.835 175.779 174.900 0.073 0.000 1.231 185 G CA 0.317 45.481 45.100 0.108 0.000 0.838 185 G HN 0.201 nan 8.290 nan 0.000 0.570 186 E N -0.439 119.799 120.200 0.064 0.000 2.347 186 E HA 0.446 4.798 4.350 0.002 0.000 0.196 186 E C 1.086 177.703 176.600 0.028 0.000 1.008 186 E CA 1.339 57.767 56.400 0.047 0.000 0.852 186 E CB -0.001 29.727 29.700 0.046 0.000 0.783 186 E HN 1.429 nan 8.360 nan 0.000 0.505 187 A N -0.085 122.750 122.820 0.025 0.000 2.594 187 A HA 0.581 4.902 4.320 0.002 0.000 0.295 187 A C -1.914 175.671 177.584 0.002 0.000 1.071 187 A CA -0.031 52.013 52.037 0.012 0.000 0.685 187 A CB 1.774 20.788 19.000 0.024 0.000 1.285 187 A HN 0.122 nan 8.150 nan 0.000 0.405 188 D N 1.570 121.959 120.400 -0.019 0.000 2.763 188 D HA 0.406 5.047 4.640 0.002 0.000 0.235 188 D C -1.605 174.656 176.300 -0.065 0.000 1.334 188 D CA -0.087 53.892 54.000 -0.034 0.000 0.950 188 D CB 1.246 42.022 40.800 -0.039 0.000 1.433 188 D HN 0.605 nan 8.370 nan 0.000 0.580 189 M N 5.821 125.372 119.600 -0.082 0.000 1.980 189 M HA 0.328 4.809 4.480 0.002 0.000 0.282 189 M C -2.859 173.325 176.300 -0.193 0.000 0.878 189 M CA -1.599 53.603 55.300 -0.162 0.000 0.900 189 M CB 2.051 34.565 32.600 -0.143 0.000 1.577 189 M HN 0.014 nan 8.290 nan 0.000 0.396 190 P HA 0.303 nan 4.420 nan 0.000 0.276 190 P C -1.144 176.017 177.300 -0.232 0.000 1.235 190 P CA 0.167 63.169 63.100 -0.162 0.000 0.772 190 P CB 0.805 32.429 31.700 -0.126 0.000 0.871 191 I N 2.187 122.681 120.570 -0.128 0.000 2.499 191 I HA 0.589 4.761 4.170 0.002 0.000 0.288 191 I C -0.274 175.861 176.117 0.031 0.000 1.048 191 I CA -0.875 60.405 61.300 -0.034 0.000 1.062 191 I CB 2.250 40.299 38.000 0.081 0.000 1.238 191 I HN 0.289 nan 8.210 nan 0.000 0.426 192 A N 7.761 130.622 122.820 0.068 0.000 2.356 192 A HA 0.936 5.257 4.320 0.002 0.000 0.310 192 A C -0.722 176.895 177.584 0.056 0.000 1.075 192 A CA -0.571 51.488 52.037 0.038 0.000 0.746 192 A CB 1.616 20.621 19.000 0.008 0.000 1.221 192 A HN 0.698 nan 8.150 nan 0.000 0.443 193 M N 1.824 121.433 119.600 0.015 0.000 2.644 193 M HA 0.466 4.948 4.480 0.002 0.000 0.304 193 M C -0.745 175.519 176.300 -0.059 0.000 1.215 193 M CA -0.351 54.941 55.300 -0.014 0.000 0.871 193 M CB 2.268 34.839 32.600 -0.048 0.000 1.740 193 M HN 0.680 nan 8.290 nan 0.000 0.464 194 M N 2.433 121.987 119.600 -0.076 0.000 2.589 194 M HA 0.223 4.704 4.480 0.002 0.000 0.340 194 M C -1.904 174.254 176.300 -0.236 0.000 1.308 194 M CA -1.608 53.620 55.300 -0.121 0.000 1.332 194 M CB 0.421 32.987 32.600 -0.056 0.000 1.219 194 M HN 0.210 nan 8.290 nan 0.000 0.467 195 P HA -0.100 nan 4.420 nan 0.000 0.216 195 P C 1.058 178.107 177.300 -0.417 0.000 1.150 195 P CA 1.302 64.079 63.100 -0.538 0.000 0.837 195 P CB 0.273 31.379 31.700 -0.991 0.000 0.786 196 S N -1.134 114.315 115.700 -0.418 0.000 2.453 196 S HA 0.032 4.503 4.470 0.002 0.000 0.231 196 S C 1.500 176.048 174.600 -0.087 0.000 1.005 196 S CA 0.843 58.954 58.200 -0.148 0.000 0.949 196 S CB -0.651 62.554 63.200 0.008 0.000 0.774 196 S HN 0.146 nan 8.310 nan 0.000 0.510 197 L N 0.506 121.670 121.223 -0.098 0.000 2.640 197 L HA 0.299 4.640 4.340 0.002 0.000 0.230 197 L C -0.121 176.710 176.870 -0.065 0.000 1.123 197 L CA -0.098 54.706 54.840 -0.060 0.000 0.900 197 L CB -0.485 41.550 42.059 -0.040 0.000 1.146 197 L HN 0.198 nan 8.230 nan 0.000 0.484 198 N N 0.748 119.392 118.700 -0.094 0.000 2.727 198 N HA -0.176 4.565 4.740 0.002 0.000 0.249 198 N C -0.442 175.036 175.510 -0.054 0.000 1.048 198 N CA 0.271 53.270 53.050 -0.085 0.000 0.714 198 N CB -0.521 37.920 38.487 -0.077 0.000 0.959 198 N HN 0.298 nan 8.380 nan 0.000 0.544 199 Q N 0.487 120.258 119.800 -0.048 0.000 2.322 199 Q HA 0.392 4.733 4.340 0.002 0.000 0.265 199 Q C -0.385 175.618 176.000 0.004 0.000 0.985 199 Q CA -0.523 55.269 55.803 -0.018 0.000 0.849 199 Q CB 2.041 30.768 28.738 -0.018 0.000 1.274 199 Q HN 0.091 nan 8.270 nan 0.000 0.449 200 V N 2.995 122.931 119.914 0.037 0.000 2.408 200 V HA 0.101 4.223 4.120 0.002 0.000 0.267 200 V C 1.161 177.298 176.094 0.072 0.000 1.047 200 V CA 0.277 62.631 62.300 0.089 0.000 0.937 200 V CB 1.079 32.989 31.823 0.143 0.000 0.999 200 V HN 0.829 nan 8.190 nan 0.000 0.472 201 T N 4.681 119.278 114.554 0.072 0.000 2.983 201 T HA 0.264 4.615 4.350 0.002 0.000 0.250 201 T C 0.297 175.036 174.700 0.064 0.000 1.037 201 T CA 0.632 62.762 62.100 0.049 0.000 1.142 201 T CB 0.096 68.981 68.868 0.029 0.000 0.876 201 T HN 0.397 nan 8.240 nan 0.000 0.455 202 L N 0.675 121.953 121.223 0.092 0.000 2.401 202 L HA 0.689 5.030 4.340 0.002 0.000 0.266 202 L C -2.068 174.920 176.870 0.197 0.000 0.991 202 L CA -1.098 53.800 54.840 0.096 0.000 0.818 202 L CB 2.327 44.404 42.059 0.030 0.000 1.321 202 L HN 0.154 nan 8.230 nan 0.000 0.413 203 F N 3.427 123.379 119.950 0.002 0.000 2.722 203 F HA 0.469 4.997 4.527 0.003 0.000 0.336 203 F C -1.024 174.770 175.800 -0.010 0.000 1.216 203 F CA -0.086 57.921 58.000 0.011 0.000 1.065 203 F CB 1.589 40.601 39.000 0.021 0.000 1.325 203 F HN 0.484 nan 8.300 nan 0.000 0.524 204 Q N 4.342 123.974 119.800 -0.280 0.000 2.456 204 Q HA 0.773 5.115 4.340 0.002 0.000 0.283 204 Q C -2.083 173.763 176.000 -0.255 0.000 1.084 204 Q CA -1.314 54.393 55.803 -0.160 0.000 0.801 204 Q CB 3.498 32.168 28.738 -0.113 0.000 1.434 204 Q HN 0.630 nan 8.270 nan 0.000 0.419 205 L N 1.802 122.952 121.223 -0.122 0.000 2.516 205 L HA 0.510 4.851 4.340 0.002 0.000 0.267 205 L C -2.105 174.726 176.870 -0.065 0.000 0.957 205 L CA -0.172 54.607 54.840 -0.101 0.000 0.860 205 L CB 1.844 43.867 42.059 -0.059 0.000 1.265 205 L HN 0.750 nan 8.230 nan 0.000 0.403 206 N N 3.724 122.386 118.700 -0.063 0.000 2.342 206 N HA 0.950 5.692 4.740 0.002 0.000 0.293 206 N C 0.038 175.525 175.510 -0.038 0.000 1.026 206 N CA -0.065 52.955 53.050 -0.050 0.000 0.857 206 N CB 2.204 40.657 38.487 -0.056 0.000 1.256 206 N HN 1.046 nan 8.380 nan 0.000 0.484 207 G N -0.093 108.689 108.800 -0.030 0.000 2.337 207 G HA2 0.145 4.106 3.960 0.002 0.000 0.197 207 G HA3 0.145 4.106 3.960 0.002 0.000 0.197 207 G C -1.441 173.453 174.900 -0.011 0.000 1.238 207 G CA -0.470 44.620 45.100 -0.017 0.000 1.119 207 G HN 0.835 nan 8.290 nan 0.000 0.514 208 S N -0.475 115.226 115.700 0.002 0.000 2.547 208 S HA 0.837 5.309 4.470 0.002 0.000 0.281 208 S C -0.452 174.160 174.600 0.020 0.000 1.118 208 S CA -0.318 57.885 58.200 0.004 0.000 0.947 208 S CB 0.997 64.201 63.200 0.007 0.000 1.053 208 S HN 0.726 nan 8.310 nan 0.000 0.482 209 M N 2.599 122.212 119.600 0.021 0.000 2.465 209 M HA 0.300 4.781 4.480 0.002 0.000 0.284 209 M C -0.403 175.924 176.300 0.045 0.000 1.212 209 M CA -0.658 54.672 55.300 0.051 0.000 0.910 209 M CB 2.533 35.190 32.600 0.096 0.000 1.725 209 M HN 0.761 nan 8.290 nan 0.000 0.477 210 T N -1.360 113.232 114.554 0.063 0.000 2.899 210 T HA 0.362 4.713 4.350 0.002 0.000 0.295 210 T C -2.185 172.579 174.700 0.107 0.000 1.033 210 T CA -1.347 60.789 62.100 0.061 0.000 1.084 210 T CB 0.779 69.680 68.868 0.055 0.000 0.979 210 T HN 0.359 nan 8.240 nan 0.000 0.532 211 P HA -0.077 nan 4.420 nan 0.000 0.216 211 P C 0.779 178.220 177.300 0.235 0.000 1.150 211 P CA 1.063 64.256 63.100 0.156 0.000 0.843 211 P CB 0.026 31.778 31.700 0.087 0.000 0.787 212 D N -1.095 119.391 120.400 0.143 0.000 2.149 212 D HA -0.101 4.541 4.640 0.002 0.000 0.201 212 D C 2.298 178.664 176.300 0.109 0.000 0.972 212 D CA 1.685 55.753 54.000 0.113 0.000 0.835 212 D CB -0.780 40.064 40.800 0.073 0.000 0.966 212 D HN 0.253 nan 8.370 nan 0.000 0.476 213 E N 0.516 120.788 120.200 0.119 0.000 2.158 213 E HA -0.076 4.275 4.350 0.002 0.000 0.191 213 E C 1.727 178.411 176.600 0.140 0.000 0.982 213 E CA 0.512 56.976 56.400 0.105 0.000 0.823 213 E CB -1.213 28.541 29.700 0.090 0.000 0.766 213 E HN 0.374 nan 8.360 nan 0.000 0.468 214 F N 1.268 121.247 119.950 0.048 0.000 2.095 214 F HA -0.116 4.412 4.527 0.002 0.000 0.298 214 F C 2.338 178.203 175.800 0.109 0.000 1.104 214 F CA 2.108 60.139 58.000 0.052 0.000 1.232 214 F CB -0.113 38.896 39.000 0.015 0.000 0.987 214 F HN 0.070 nan 8.300 nan 0.000 0.475 215 R N -0.208 120.182 120.500 -0.184 0.000 2.148 215 R HA -0.104 4.237 4.340 0.002 0.000 0.223 215 R C 2.305 178.586 176.300 -0.032 0.000 1.088 215 R CA 1.495 57.482 56.100 -0.189 0.000 0.985 215 R CB -0.195 30.100 30.300 -0.008 0.000 0.880 215 R HN 0.498 nan 8.270 nan 0.000 0.451 216 Q N -0.577 119.225 119.800 0.003 0.000 2.020 216 Q HA -0.032 4.309 4.340 0.002 0.000 0.198 216 Q C 2.192 178.208 176.000 0.027 0.000 0.974 216 Q CA 1.368 57.182 55.803 0.018 0.000 0.829 216 Q CB -0.083 28.672 28.738 0.029 0.000 0.894 216 Q HN 0.314 nan 8.270 nan 0.000 0.433 217 A N 0.790 123.634 122.820 0.040 0.000 1.948 217 A HA -0.230 4.092 4.320 0.002 0.000 0.220 217 A C 1.882 179.529 177.584 0.104 0.000 1.177 217 A CA 1.296 53.368 52.037 0.059 0.000 0.636 217 A CB -0.807 18.235 19.000 0.070 0.000 0.815 217 A HN 0.408 nan 8.150 nan 0.000 0.449 218 F N 1.290 121.147 119.950 -0.157 0.000 2.069 218 F HA -0.159 4.370 4.527 0.002 0.000 0.298 218 F C 2.609 178.354 175.800 -0.092 0.000 1.113 218 F CA 1.570 59.476 58.000 -0.157 0.000 1.214 218 F CB -1.142 37.631 39.000 -0.377 0.000 0.978 218 F HN 0.444 nan 8.300 nan 0.000 0.474 219 D N 0.283 120.640 120.400 -0.072 0.000 2.117 219 D HA -0.193 4.448 4.640 0.002 0.000 0.197 219 D C 2.059 178.302 176.300 -0.093 0.000 0.987 219 D CA 1.449 55.360 54.000 -0.149 0.000 0.829 219 D CB -0.976 39.771 40.800 -0.088 0.000 0.961 219 D HN 0.276 nan 8.370 nan 0.000 0.460 220 L N 0.444 121.648 121.223 -0.032 0.000 2.017 220 L HA 0.145 4.487 4.340 0.002 0.000 0.208 220 L C 2.927 179.791 176.870 -0.011 0.000 1.073 220 L CA 2.354 57.186 54.840 -0.012 0.000 0.745 220 L CB -0.830 41.236 42.059 0.011 0.000 0.894 220 L HN 0.302 nan 8.230 nan 0.000 0.432 221 A N -1.028 121.794 122.820 0.004 0.000 1.917 221 A HA -0.201 4.120 4.320 0.002 0.000 0.219 221 A C 2.290 179.861 177.584 -0.021 0.000 1.182 221 A CA 2.219 54.266 52.037 0.016 0.000 0.633 221 A CB -1.247 17.799 19.000 0.076 0.000 0.819 221 A HN 0.329 nan 8.150 nan 0.000 0.448 222 V N 0.249 120.112 119.914 -0.085 0.000 2.287 222 V HA -0.337 3.784 4.120 0.002 0.000 0.248 222 V C 2.492 178.544 176.094 -0.070 0.000 1.053 222 V CA 2.521 64.751 62.300 -0.117 0.000 1.027 222 V CB -0.738 30.959 31.823 -0.211 0.000 0.646 222 V HN 0.592 nan 8.190 nan 0.000 0.447 223 K N 0.118 120.485 120.400 -0.055 0.000 2.063 223 K HA -0.145 4.176 4.320 0.002 0.000 0.208 223 K C 2.270 178.866 176.600 -0.006 0.000 1.048 223 K CA 1.580 57.850 56.287 -0.028 0.000 0.928 223 K CB -0.727 31.762 32.500 -0.019 0.000 0.713 223 K HN 0.570 nan 8.250 nan 0.000 0.442 224 G N 1.653 110.455 108.800 0.004 0.000 2.421 224 G HA2 -0.232 3.730 3.960 0.002 0.000 0.216 224 G HA3 -0.232 3.730 3.960 0.002 0.000 0.216 224 G C 1.549 176.460 174.900 0.019 0.000 1.171 224 G CA 0.691 45.804 45.100 0.022 0.000 0.775 224 G HN 0.133 nan 8.290 nan 0.000 0.543 225 I N 1.092 121.668 120.570 0.009 0.000 2.194 225 I HA -0.227 3.945 4.170 0.002 0.000 0.246 225 I C 2.540 178.677 176.117 0.034 0.000 1.093 225 I CA 0.973 62.282 61.300 0.014 0.000 1.355 225 I CB -0.202 37.788 38.000 -0.017 0.000 1.046 225 I HN 0.080 nan 8.210 nan 0.000 0.413 226 N N 0.811 119.517 118.700 0.012 0.000 2.149 226 N HA -0.149 4.593 4.740 0.002 0.000 0.188 226 N C 1.857 177.403 175.510 0.060 0.000 1.019 226 N CA 1.452 54.529 53.050 0.045 0.000 0.857 226 N CB -0.287 38.206 38.487 0.009 0.000 0.997 226 N HN 0.377 nan 8.380 nan 0.000 0.426 227 I N 0.643 121.214 120.570 0.002 0.000 2.286 227 I HA -0.158 4.013 4.170 0.002 0.000 0.245 227 I C 1.978 178.015 176.117 -0.133 0.000 1.104 227 I CA 0.686 61.938 61.300 -0.079 0.000 1.397 227 I CB -0.086 37.859 38.000 -0.092 0.000 1.072 227 I HN 0.024 nan 8.210 nan 0.000 0.417 228 I N -0.402 120.141 120.570 -0.046 0.000 2.226 228 I HA -0.332 3.839 4.170 0.002 0.000 0.245 228 I C 2.596 178.750 176.117 0.061 0.000 1.100 228 I CA 1.416 62.715 61.300 -0.001 0.000 1.374 228 I CB -0.497 37.565 38.000 0.103 0.000 1.057 228 I HN 0.211 nan 8.210 nan 0.000 0.413 229 Y N 2.558 122.838 120.300 -0.034 0.000 2.151 229 Y HA -0.313 4.239 4.550 0.002 0.000 0.284 229 Y C 2.344 178.220 175.900 -0.039 0.000 1.166 229 Y CA 1.702 59.791 58.100 -0.019 0.000 1.163 229 Y CB -0.528 37.919 38.460 -0.021 0.000 0.974 229 Y HN 0.215 nan 8.280 nan 0.000 0.511 230 N N 0.207 118.848 118.700 -0.100 0.000 2.166 230 N HA -0.165 4.576 4.740 0.002 0.000 0.186 230 N C 1.875 177.262 175.510 -0.206 0.000 1.019 230 N CA 1.684 54.620 53.050 -0.190 0.000 0.856 230 N CB -0.547 37.868 38.487 -0.119 0.000 0.993 230 N HN 0.424 nan 8.380 nan 0.000 0.426 231 L N 0.887 121.993 121.223 -0.195 0.000 2.109 231 L HA -0.036 4.306 4.340 0.002 0.000 0.207 231 L C 2.055 178.837 176.870 -0.146 0.000 1.086 231 L CA 0.846 55.570 54.840 -0.194 0.000 0.760 231 L CB -0.291 41.617 42.059 -0.251 0.000 0.910 231 L HN 0.153 nan 8.230 nan 0.000 0.437 232 E N -0.118 120.019 120.200 -0.106 0.000 2.077 232 E HA -0.195 4.156 4.350 0.002 0.000 0.193 232 E C 2.358 178.878 176.600 -0.134 0.000 0.989 232 E CA 0.772 57.136 56.400 -0.060 0.000 0.800 232 E CB 0.001 29.714 29.700 0.022 0.000 0.746 232 E HN 0.302 nan 8.360 nan 0.000 0.452 233 R N 0.770 121.118 120.500 -0.254 0.000 2.075 233 R HA -0.136 4.206 4.340 0.002 0.000 0.232 233 R C 2.233 178.446 176.300 -0.145 0.000 1.126 233 R CA 1.170 57.124 56.100 -0.243 0.000 0.963 233 R CB -0.288 29.795 30.300 -0.361 0.000 0.858 233 R HN 0.145 nan 8.270 nan 0.000 0.435 234 E N 0.722 120.840 120.200 -0.136 0.000 2.106 234 E HA -0.083 4.269 4.350 0.002 0.000 0.192 234 E C 1.633 178.188 176.600 -0.073 0.000 0.984 234 E CA 1.556 57.899 56.400 -0.095 0.000 0.806 234 E CB -0.165 29.477 29.700 -0.097 0.000 0.750 234 E HN 0.270 nan 8.360 nan 0.000 0.458 235 A N -0.063 122.708 122.820 -0.082 0.000 2.067 235 A HA -0.045 4.276 4.320 0.002 0.000 0.219 235 A C 2.013 179.583 177.584 -0.024 0.000 1.158 235 A CA 0.939 52.941 52.037 -0.058 0.000 0.661 235 A CB -0.425 18.530 19.000 -0.074 0.000 0.801 235 A HN 0.346 nan 8.150 nan 0.000 0.452 236 L N -0.723 120.480 121.223 -0.033 0.000 2.131 236 L HA 0.020 4.361 4.340 0.002 0.000 0.206 236 L C 2.192 179.055 176.870 -0.012 0.000 1.087 236 L CA 1.873 56.702 54.840 -0.018 0.000 0.767 236 L CB -0.362 41.679 42.059 -0.030 0.000 0.917 236 L HN 0.286 nan 8.230 nan 0.000 0.441 237 K N -1.394 118.993 120.400 -0.021 0.000 2.098 237 K HA 0.015 4.336 4.320 0.002 0.000 0.203 237 K C 1.894 178.494 176.600 0.000 0.000 1.051 237 K CA 1.257 57.537 56.287 -0.012 0.000 0.957 237 K CB 0.032 32.521 32.500 -0.019 0.000 0.738 237 K HN 0.378 nan 8.250 nan 0.000 0.447 238 S N -0.432 115.270 115.700 0.004 0.000 2.540 238 S HA 0.197 4.668 4.470 0.002 0.000 0.218 238 S C 0.592 175.224 174.600 0.053 0.000 0.977 238 S CA -0.039 58.176 58.200 0.024 0.000 0.918 238 S CB 0.439 63.653 63.200 0.023 0.000 0.806 238 S HN 0.100 nan 8.310 nan 0.000 0.496 239 K N -1.055 119.373 120.400 0.047 0.000 3.606 239 K HA -0.200 4.122 4.320 0.002 0.000 0.289 239 K C -0.691 176.001 176.600 0.154 0.000 1.221 239 K CA 1.756 58.087 56.287 0.073 0.000 1.028 239 K CB -1.756 30.779 32.500 0.059 0.000 1.299 239 K HN 0.710 nan 8.250 nan 0.000 0.454 240 Y N -0.850 119.434 120.300 -0.028 0.000 2.401 240 Y HA 0.555 5.106 4.550 0.002 0.000 0.330 240 Y C -1.495 174.383 175.900 -0.037 0.000 1.071 240 Y CA -1.086 56.994 58.100 -0.033 0.000 1.049 240 Y CB 1.786 40.232 38.460 -0.023 0.000 1.239 240 Y HN -0.221 nan 8.280 nan 0.000 0.437 241 V N 4.637 124.202 119.914 -0.582 0.000 2.686 241 V HA 0.816 4.937 4.120 0.002 0.000 0.306 241 V C -0.612 175.154 176.094 -0.547 0.000 1.065 241 V CA -0.204 61.827 62.300 -0.447 0.000 0.894 241 V CB 1.535 33.209 31.823 -0.250 0.000 1.004 241 V HN 0.843 nan 8.190 nan 0.000 0.424 242 E N 3.251 123.230 120.200 -0.368 0.000 2.244 242 E HA 0.860 5.211 4.350 0.002 0.000 0.266 242 E C -1.555 175.048 176.600 0.005 0.000 0.914 242 E CA -0.677 55.596 56.400 -0.212 0.000 0.794 242 E CB 2.546 32.137 29.700 -0.182 0.000 1.210 242 E HN 0.867 nan 8.360 nan 0.000 0.414 243 F N 0.623 120.487 119.950 -0.144 0.000 2.787 243 F HA 0.571 5.100 4.527 0.002 0.000 0.340 243 F C 0.069 175.832 175.800 -0.062 0.000 1.232 243 F CA -0.557 57.387 58.000 -0.093 0.000 1.051 243 F CB 0.869 39.815 39.000 -0.091 0.000 1.330 243 F HN 0.733 nan 8.300 nan 0.000 0.522 244 K N 4.367 124.426 120.400 -0.568 0.000 2.295 244 K HA 0.306 4.628 4.320 0.002 0.000 0.270 244 K C 0.164 176.280 176.600 -0.807 0.000 1.011 244 K CA -0.267 55.718 56.287 -0.504 0.000 0.953 244 K CB 0.090 32.402 32.500 -0.313 0.000 0.956 244 K HN 0.784 nan 8.250 nan 0.000 0.477 245 E N 1.027 120.976 120.200 -0.417 0.000 2.708 245 E HA 0.270 4.621 4.350 0.002 0.000 0.260 245 E C 0.441 176.860 176.600 -0.302 0.000 0.937 245 E CA 1.107 57.339 56.400 -0.281 0.000 0.953 245 E CB 0.097 29.728 29.700 -0.115 0.000 0.915 245 E HN 0.784 nan 8.360 nan 0.000 0.487 246 E N 1.395 121.495 120.200 -0.166 0.000 2.413 246 E HA 0.531 4.882 4.350 0.002 0.000 0.277 246 E C -0.092 176.554 176.600 0.078 0.000 0.958 246 E CA -0.452 55.925 56.400 -0.038 0.000 0.779 246 E CB 1.383 31.084 29.700 0.001 0.000 1.278 246 E HN 0.565 nan 8.360 nan 0.000 0.456 247 G N 0.528 109.362 108.800 0.057 0.000 2.398 247 G HA2 0.448 4.409 3.960 0.002 0.000 0.246 247 G HA3 0.448 4.409 3.960 0.002 0.000 0.246 247 G C 0.657 175.608 174.900 0.083 0.000 1.289 247 G CA 0.343 45.479 45.100 0.061 0.000 0.869 247 G HN 0.812 nan 8.290 nan 0.000 0.543 248 V N 0.000 119.957 119.914 0.072 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.338 62.300 0.063 0.000 1.235 248 V CB 0.000 31.850 31.823 0.045 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556