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 3lzf_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGPAL VKPTQTLTLT cSFSGFSLST SGMSWIRQPP GKALEWLALI DATA SEQUENCE WDDDTYYITY SLKTRLTISK DTSKSQVVLT MDPVDTATYY cARTLRVSFD DATA SEQUENCE LWGRGTLVTV SSASTKGPSV FPLAPXXXXX XXXXXTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.143 176.094 0.081 0.000 1.182 2 V CA 0.000 62.374 62.300 0.124 0.000 1.235 2 V CB 0.000 31.898 31.823 0.125 0.000 1.184 3 Q N 4.000 123.830 119.800 0.049 0.000 2.456 3 Q HA 0.839 5.179 4.340 0.000 0.000 0.283 3 Q C -2.116 173.752 176.000 -0.219 0.000 1.084 3 Q CA -0.939 54.837 55.803 -0.044 0.000 0.801 3 Q CB 3.029 31.756 28.738 -0.018 0.000 1.434 3 Q HN 0.754 nan 8.270 nan 0.000 0.419 4 L N 2.464 123.528 121.223 -0.264 0.000 2.372 4 L HA 0.527 4.867 4.340 0.000 0.000 0.274 4 L C -0.821 175.920 176.870 -0.215 0.000 0.988 4 L CA -1.056 53.528 54.840 -0.428 0.000 0.833 4 L CB 1.888 43.632 42.059 -0.525 0.000 1.236 4 L HN 0.332 nan 8.230 nan 0.000 0.410 5 V N 0.902 120.713 119.914 -0.172 0.000 2.347 5 V HA 0.334 4.454 4.120 0.000 0.000 0.280 5 V C 0.196 176.260 176.094 -0.050 0.000 1.021 5 V CA -0.853 61.401 62.300 -0.076 0.000 0.847 5 V CB 1.066 32.868 31.823 -0.036 0.000 0.990 5 V HN 0.758 nan 8.190 nan 0.000 0.444 6 E N 3.617 123.808 120.200 -0.014 0.000 2.343 6 E HA 0.605 4.955 4.350 0.000 0.000 0.269 6 E C -0.176 176.468 176.600 0.073 0.000 1.047 6 E CA -0.369 56.079 56.400 0.081 0.000 0.874 6 E CB 1.562 31.337 29.700 0.124 0.000 1.033 6 E HN 0.774 nan 8.360 nan 0.000 0.409 7 S N 0.481 116.242 115.700 0.102 0.000 2.535 7 S HA 0.771 5.241 4.470 0.000 0.000 0.272 7 S C -0.410 174.193 174.600 0.006 0.000 1.149 7 S CA -0.197 58.023 58.200 0.034 0.000 0.888 7 S CB 1.889 65.100 63.200 0.020 0.000 1.110 7 S HN 1.009 nan 8.310 nan 0.000 0.463 8 G N 1.191 109.967 108.800 -0.039 0.000 2.328 8 G HA2 0.586 4.546 3.960 0.000 0.000 0.295 8 G HA3 0.586 4.546 3.960 0.000 0.000 0.295 8 G C -3.557 171.288 174.900 -0.092 0.000 1.413 8 G CA -0.775 44.276 45.100 -0.082 0.000 0.817 8 G HN 0.705 nan 8.290 nan 0.000 0.546 9 P HA 0.367 nan 4.420 nan 0.000 0.265 9 P C 0.701 177.937 177.300 -0.106 0.000 1.187 9 P CA 0.627 63.669 63.100 -0.097 0.000 0.766 9 P CB 1.168 32.810 31.700 -0.096 0.000 0.820 10 A N 2.481 125.240 122.820 -0.102 0.000 2.147 10 A HA 0.150 4.471 4.320 0.000 0.000 0.211 10 A C 0.476 178.002 177.584 -0.096 0.000 1.160 10 A CA 0.734 52.704 52.037 -0.111 0.000 0.781 10 A CB -0.246 18.667 19.000 -0.144 0.000 0.842 10 A HN 0.475 nan 8.150 nan 0.000 0.475 11 L N 0.061 121.243 121.223 -0.069 0.000 2.386 11 L HA 0.672 5.013 4.340 0.000 0.000 0.271 11 L C -1.346 175.512 176.870 -0.020 0.000 0.993 11 L CA -0.624 54.201 54.840 -0.026 0.000 0.819 11 L CB 2.394 44.465 42.059 0.019 0.000 1.294 11 L HN -0.042 nan 8.230 nan 0.000 0.414 12 V N 3.822 123.733 119.914 -0.005 0.000 2.851 12 V HA 0.473 4.593 4.120 0.000 0.000 0.307 12 V C -0.631 175.469 176.094 0.010 0.000 1.129 12 V CA -1.179 61.111 62.300 -0.016 0.000 0.932 12 V CB 1.910 33.702 31.823 -0.052 0.000 1.024 12 V HN 0.601 nan 8.190 nan 0.000 0.426 13 K N 3.940 124.345 120.400 0.009 0.000 2.382 13 K HA 0.284 4.604 4.320 0.000 0.000 0.275 13 K C -2.509 174.093 176.600 0.002 0.000 1.009 13 K CA -1.481 54.814 56.287 0.015 0.000 0.970 13 K CB 0.535 33.039 32.500 0.007 0.000 0.934 13 K HN 0.364 nan 8.250 nan 0.000 0.479 14 P HA -0.144 nan 4.420 nan 0.000 0.264 14 P C 0.430 177.726 177.300 -0.008 0.000 1.179 14 P CA 0.925 64.026 63.100 0.002 0.000 0.763 14 P CB 0.114 31.819 31.700 0.008 0.000 0.806 15 T N -2.173 112.372 114.554 -0.014 0.000 6.412 15 T HA -0.216 4.134 4.350 0.000 0.000 0.279 15 T C 0.252 174.935 174.700 -0.028 0.000 2.177 15 T CA 0.939 63.028 62.100 -0.019 0.000 3.599 15 T CB -2.334 66.525 68.868 -0.014 0.000 1.259 15 T HN 0.611 nan 8.240 nan 0.000 1.146 16 Q N 0.777 120.557 119.800 -0.033 0.000 2.185 16 Q HA 0.621 4.961 4.340 0.000 0.000 0.225 16 Q C -0.274 175.688 176.000 -0.063 0.000 0.983 16 Q CA -0.605 55.172 55.803 -0.044 0.000 0.950 16 Q CB 0.983 29.696 28.738 -0.041 0.000 1.176 16 Q HN 0.390 nan 8.270 nan 0.000 0.510 17 T N 1.605 116.115 114.554 -0.074 0.000 2.767 17 T HA 0.387 4.737 4.350 0.000 0.000 0.284 17 T C -0.719 173.906 174.700 -0.126 0.000 0.973 17 T CA -0.568 61.473 62.100 -0.098 0.000 0.996 17 T CB 0.492 69.306 68.868 -0.090 0.000 0.927 17 T HN 0.287 nan 8.240 nan 0.000 0.456 18 L N 3.911 125.032 121.223 -0.171 0.000 2.275 18 L HA 0.538 4.878 4.340 0.000 0.000 0.288 18 L C -0.170 176.550 176.870 -0.251 0.000 1.046 18 L CA 0.220 54.926 54.840 -0.223 0.000 0.805 18 L CB 1.031 42.905 42.059 -0.309 0.000 1.193 18 L HN 0.540 nan 8.230 nan 0.000 0.426 19 T N 6.822 121.243 114.554 -0.222 0.000 2.788 19 T HA 0.505 4.856 4.350 0.000 0.000 0.296 19 T C -0.251 174.296 174.700 -0.254 0.000 1.009 19 T CA -0.245 61.715 62.100 -0.233 0.000 0.949 19 T CB 0.401 69.174 68.868 -0.158 0.000 0.946 19 T HN 0.433 nan 8.240 nan 0.000 0.453 20 L N 3.877 124.875 121.223 -0.374 0.000 2.307 20 L HA 0.612 4.952 4.340 0.000 0.000 0.284 20 L C 0.910 177.683 176.870 -0.161 0.000 1.023 20 L CA -0.839 53.802 54.840 -0.332 0.000 0.810 20 L CB 1.581 43.259 42.059 -0.636 0.000 1.231 20 L HN 0.643 nan 8.230 nan 0.000 0.423 21 T N -0.558 114.027 114.554 0.052 0.000 2.918 21 T HA 0.432 4.782 4.350 0.000 0.000 0.286 21 T C -0.613 174.283 174.700 0.327 0.000 1.026 21 T CA -0.704 61.513 62.100 0.195 0.000 1.031 21 T CB 1.773 70.697 68.868 0.093 0.000 1.046 21 T HN 0.625 nan 8.240 nan 0.000 0.479 22 c N 2.921 121.720 118.600 0.332 0.000 2.319 22 c HA 0.763 5.333 4.570 0.000 0.000 0.323 22 c C 0.062 174.206 174.090 0.091 0.000 1.277 22 c CA -0.267 56.141 56.329 0.131 0.000 1.517 22 c CB -0.165 42.328 42.510 -0.028 0.000 2.206 22 c HN 0.990 nan 8.230 nan 0.000 0.486 23 S N 4.537 120.241 115.700 0.007 0.000 2.475 23 S HA 0.663 5.133 4.470 0.000 0.000 0.298 23 S C -0.897 173.667 174.600 -0.059 0.000 1.119 23 S CA -0.200 58.034 58.200 0.057 0.000 1.085 23 S CB 0.747 63.982 63.200 0.058 0.000 1.028 23 S HN 0.643 nan 8.310 nan 0.000 0.489 24 F N 2.555 122.543 119.950 0.063 0.000 2.410 24 F HA 0.438 4.966 4.527 0.000 0.000 0.349 24 F C 0.960 176.803 175.800 0.072 0.000 1.117 24 F CA -0.217 57.831 58.000 0.080 0.000 1.104 24 F CB 1.346 40.433 39.000 0.145 0.000 1.122 24 F HN 0.529 nan 8.300 nan 0.000 0.483 25 S N 2.697 118.486 115.700 0.148 0.000 2.536 25 S HA 0.923 5.393 4.470 0.000 0.000 0.298 25 S C -0.369 174.305 174.600 0.124 0.000 1.083 25 S CA -0.221 58.046 58.200 0.111 0.000 0.995 25 S CB 1.722 64.950 63.200 0.047 0.000 1.058 25 S HN 1.501 nan 8.310 nan 0.000 0.488 26 G N -0.422 108.437 108.800 0.099 0.000 2.911 26 G HA2 0.414 4.374 3.960 0.000 0.000 0.686 26 G HA3 0.414 4.374 3.960 0.000 0.000 0.686 26 G C -0.446 174.500 174.900 0.078 0.000 1.136 26 G CA -0.642 44.506 45.100 0.080 0.000 0.764 26 G HN 1.866 nan 8.290 nan 0.000 0.626 27 F N -0.445 119.533 119.950 0.046 0.000 2.362 27 F HA 1.020 5.548 4.527 0.000 0.000 0.311 27 F C 1.042 176.850 175.800 0.014 0.000 1.161 27 F CA -0.104 57.911 58.000 0.024 0.000 1.085 27 F CB 1.245 40.252 39.000 0.012 0.000 1.311 27 F HN 2.378 nan 8.300 nan 0.000 0.524 28 S N -0.684 115.008 115.700 -0.012 0.000 2.649 28 S HA 0.708 5.178 4.470 0.000 0.000 0.274 28 S C -0.489 174.088 174.600 -0.038 0.000 1.176 28 S CA 0.149 58.335 58.200 -0.023 0.000 0.988 28 S CB 0.390 63.565 63.200 -0.041 0.000 1.071 28 S HN 2.509 nan 8.310 nan 0.000 0.478 29 L N 1.671 122.877 121.223 -0.028 0.000 3.064 29 L HA 0.839 5.179 4.340 0.000 0.000 0.233 29 L C 0.706 177.555 176.870 -0.034 0.000 1.333 29 L CA 0.070 54.891 54.840 -0.032 0.000 1.140 29 L CB -0.991 41.055 42.059 -0.022 0.000 1.519 29 L HN 0.837 nan 8.230 nan 0.000 0.493 30 S N -0.189 115.484 115.700 -0.045 0.000 2.475 30 S HA 0.573 5.043 4.470 0.000 0.000 0.298 30 S C 0.731 175.300 174.600 -0.053 0.000 1.119 30 S CA 0.328 58.504 58.200 -0.040 0.000 1.085 30 S CB 1.088 64.266 63.200 -0.036 0.000 1.028 30 S HN 0.917 nan 8.310 nan 0.000 0.489 31 T N 2.235 116.764 114.554 -0.042 0.000 3.579 31 T HA 0.575 4.925 4.350 0.000 0.000 0.328 31 T C -0.272 174.402 174.700 -0.043 0.000 1.481 31 T CA -0.525 61.548 62.100 -0.045 0.000 1.144 31 T CB -0.607 68.240 68.868 -0.034 0.000 1.205 31 T HN 0.374 nan 8.240 nan 0.000 0.812 32 S N 0.631 116.296 115.700 -0.058 0.000 2.537 32 S HA 0.778 5.248 4.470 0.000 0.000 0.271 32 S C 0.117 174.673 174.600 -0.074 0.000 1.148 32 S CA -0.993 57.178 58.200 -0.049 0.000 0.868 32 S CB 1.956 65.136 63.200 -0.033 0.000 1.115 32 S HN 0.903 nan 8.310 nan 0.000 0.461 33 G N 0.752 109.525 108.800 -0.046 0.000 2.667 33 G HA2 0.892 4.852 3.960 0.000 0.000 0.310 33 G HA3 0.892 4.852 3.960 0.000 0.000 0.310 33 G C -0.633 174.281 174.900 0.023 0.000 1.259 33 G CA -0.800 44.280 45.100 -0.034 0.000 1.019 33 G HN 0.830 nan 8.290 nan 0.000 0.496 34 M N -2.633 117.030 119.600 0.105 0.000 3.855 34 M HA 0.808 5.289 4.480 0.000 0.000 0.367 34 M C -1.153 175.255 176.300 0.181 0.000 1.680 34 M CA -0.850 54.524 55.300 0.123 0.000 0.869 34 M CB 1.576 34.260 32.600 0.140 0.000 2.350 34 M HN 0.584 nan 8.290 nan 0.000 0.481 35 S N -1.355 114.378 115.700 0.055 0.000 2.578 35 S HA 0.571 5.041 4.470 0.000 0.000 0.272 35 S C -2.557 171.943 174.600 -0.167 0.000 1.145 35 S CA -0.705 57.598 58.200 0.172 0.000 0.835 35 S CB 1.298 64.879 63.200 0.635 0.000 1.104 35 S HN 0.664 nan 8.310 nan 0.000 0.458 36 W N 1.932 123.175 121.300 -0.095 0.000 2.520 36 W HA 0.786 5.446 4.660 0.000 0.000 0.323 36 W C -0.528 175.879 176.519 -0.188 0.000 1.062 36 W CA -0.364 56.919 57.345 -0.103 0.000 1.215 36 W CB 0.932 30.340 29.460 -0.087 0.000 1.340 36 W HN 0.372 nan 8.180 nan 0.000 0.516 37 I N 3.844 124.511 120.570 0.163 0.000 2.607 37 I HA 0.460 4.630 4.170 0.000 0.000 0.290 37 I C -0.296 175.946 176.117 0.209 0.000 1.129 37 I CA -1.307 60.056 61.300 0.105 0.000 1.042 37 I CB 2.064 40.082 38.000 0.031 0.000 1.242 37 I HN 0.416 nan 8.210 nan 0.000 0.421 38 R N 4.872 125.397 120.500 0.041 0.000 2.854 38 R HA 0.731 5.071 4.340 0.000 0.000 0.271 38 R C -1.309 174.956 176.300 -0.058 0.000 0.996 38 R CA -0.838 55.153 56.100 -0.182 0.000 0.961 38 R CB 2.352 32.201 30.300 -0.752 0.000 1.182 38 R HN 0.650 nan 8.270 nan 0.000 0.479 39 Q N 2.328 122.085 119.800 -0.072 0.000 2.295 39 Q HA 0.408 4.748 4.340 0.000 0.000 0.259 39 Q C -2.627 173.347 176.000 -0.043 0.000 0.966 39 Q CA -2.201 53.609 55.803 0.013 0.000 0.763 39 Q CB 2.686 31.518 28.738 0.157 0.000 1.283 39 Q HN 0.475 nan 8.270 nan 0.000 0.445 40 P HA 0.120 nan 4.420 nan 0.000 0.270 40 P C -2.600 174.706 177.300 0.010 0.000 1.223 40 P CA -0.982 62.109 63.100 -0.014 0.000 0.785 40 P CB 0.021 31.720 31.700 -0.002 0.000 0.923 41 P HA 0.050 nan 4.420 nan 0.000 0.262 41 P C 0.907 178.224 177.300 0.027 0.000 1.199 41 P CA 1.186 64.302 63.100 0.026 0.000 0.763 41 P CB -0.188 31.534 31.700 0.036 0.000 0.790 42 G N 1.546 110.362 108.800 0.026 0.000 2.168 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 42 G C 0.285 175.197 174.900 0.019 0.000 0.977 42 G CA 0.119 45.232 45.100 0.023 0.000 0.659 42 G HN 0.480 nan 8.290 nan 0.000 0.533 43 K N -0.130 120.281 120.400 0.019 0.000 2.303 43 K HA 0.862 5.182 4.320 0.000 0.000 0.233 43 K C 0.680 177.289 176.600 0.016 0.000 1.046 43 K CA -0.061 56.237 56.287 0.017 0.000 0.895 43 K CB 1.152 33.662 32.500 0.016 0.000 1.220 43 K HN 0.589 nan 8.250 nan 0.000 0.470 44 A N 0.761 123.591 122.820 0.018 0.000 2.332 44 A HA 0.400 4.720 4.320 0.000 0.000 0.258 44 A C 0.065 177.665 177.584 0.027 0.000 1.087 44 A CA -0.405 51.644 52.037 0.019 0.000 0.802 44 A CB -0.134 18.882 19.000 0.026 0.000 1.042 44 A HN 0.542 nan 8.150 nan 0.000 0.489 45 L N 0.692 121.933 121.223 0.029 0.000 2.456 45 L HA 0.280 4.621 4.340 0.000 0.000 0.272 45 L C 0.691 177.605 176.870 0.072 0.000 1.189 45 L CA 0.296 55.168 54.840 0.054 0.000 0.846 45 L CB 0.417 42.505 42.059 0.049 0.000 1.111 45 L HN 0.838 nan 8.230 nan 0.000 0.475 46 E N 2.363 122.611 120.200 0.080 0.000 2.244 46 E HA 0.131 4.481 4.350 0.000 0.000 0.260 46 E C -1.478 175.211 176.600 0.147 0.000 0.884 46 E CA -0.796 55.665 56.400 0.103 0.000 0.777 46 E CB 1.085 30.814 29.700 0.048 0.000 1.197 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 6.306 127.614 121.300 0.013 0.000 2.216 47 W HA 0.176 4.836 4.660 0.000 0.000 0.326 47 W C -0.351 176.214 176.519 0.077 0.000 1.319 47 W CA 0.013 57.374 57.345 0.026 0.000 1.213 47 W CB 0.615 30.101 29.460 0.043 0.000 1.171 47 W HN 0.675 nan 8.180 nan 0.000 0.557 48 L N 4.329 125.137 121.223 -0.692 0.000 2.445 48 L HA 0.523 4.863 4.340 0.000 0.000 0.207 48 L C 0.826 177.080 176.870 -1.027 0.000 1.053 48 L CA 0.381 54.863 54.840 -0.597 0.000 0.841 48 L CB -0.473 41.447 42.059 -0.231 0.000 1.074 48 L HN 0.535 nan 8.230 nan 0.000 0.479 49 A N -0.075 121.909 122.820 -1.393 0.000 2.566 49 A HA 0.673 4.993 4.320 0.000 0.000 0.290 49 A C -2.016 175.427 177.584 -0.234 0.000 1.071 49 A CA -0.365 51.239 52.037 -0.721 0.000 0.658 49 A CB 1.615 20.507 19.000 -0.179 0.000 1.285 49 A HN 0.030 nan 8.150 nan 0.000 0.427 50 L N 0.748 122.161 121.223 0.317 0.000 2.518 50 L HA 0.937 5.277 4.340 0.000 0.000 0.257 50 L C -1.677 175.437 176.870 0.408 0.000 0.980 50 L CA -0.672 54.458 54.840 0.482 0.000 0.837 50 L CB 1.825 44.367 42.059 0.806 0.000 1.410 50 L HN 1.140 nan 8.230 nan 0.000 0.410 51 I N 0.818 121.551 120.570 0.271 0.000 3.560 51 I HA 0.392 4.563 4.170 0.000 0.000 0.308 51 I C -1.126 175.056 176.117 0.108 0.000 1.202 51 I CA -0.547 60.866 61.300 0.188 0.000 1.023 51 I CB 2.397 40.440 38.000 0.073 0.000 1.347 51 I HN 0.955 nan 8.210 nan 0.000 0.467 52 W N -0.243 121.054 121.300 -0.005 0.000 4.011 52 W HA 0.098 4.758 4.660 0.000 0.000 0.213 52 W C 0.703 177.202 176.519 -0.034 0.000 1.060 52 W CA 0.302 57.617 57.345 -0.050 0.000 1.775 52 W CB 0.570 29.965 29.460 -0.108 0.000 0.793 52 W HN 0.550 nan 8.180 nan 0.000 0.863 53 D N -0.949 119.653 120.400 0.337 0.000 2.395 53 D HA 0.020 4.660 4.640 0.000 0.000 0.226 53 D C 0.558 176.945 176.300 0.144 0.000 1.146 53 D CA 0.515 54.625 54.000 0.182 0.000 0.830 53 D CB 0.097 40.932 40.800 0.058 0.000 0.958 53 D HN -0.004 nan 8.370 nan 0.000 0.501 54 D N -0.280 120.217 120.400 0.161 0.000 2.409 54 D HA -0.005 4.636 4.640 0.000 0.000 0.301 54 D C 0.143 176.500 176.300 0.095 0.000 1.095 54 D CA 0.339 54.405 54.000 0.110 0.000 0.929 54 D CB 0.578 41.441 40.800 0.105 0.000 1.623 54 D HN -0.163 nan 8.370 nan 0.000 0.506 55 D N -0.441 120.021 120.400 0.104 0.000 2.748 55 D HA -0.136 4.504 4.640 0.000 0.000 0.189 55 D C -0.093 176.279 176.300 0.120 0.000 0.982 55 D CA 1.485 55.543 54.000 0.097 0.000 1.017 55 D CB -1.654 39.193 40.800 0.079 0.000 1.076 55 D HN 0.442 nan 8.370 nan 0.000 0.446 56 T N -1.143 113.462 114.554 0.084 0.000 2.910 56 T HA 0.535 4.885 4.350 0.000 0.000 0.293 56 T C 0.093 174.824 174.700 0.052 0.000 1.015 56 T CA -0.456 61.642 62.100 -0.004 0.000 1.094 56 T CB 1.496 70.319 68.868 -0.075 0.000 0.968 56 T HN 0.332 nan 8.240 nan 0.000 0.521 57 Y N -0.631 119.523 120.300 -0.244 0.000 2.625 57 Y HA 0.742 5.292 4.550 0.000 0.000 0.338 57 Y C -2.056 173.637 175.900 -0.345 0.000 1.123 57 Y CA -2.034 55.978 58.100 -0.146 0.000 1.046 57 Y CB 1.262 39.704 38.460 -0.030 0.000 1.299 57 Y HN 0.692 nan 8.280 nan 0.000 0.464 58 Y N 1.806 122.300 120.300 0.323 0.000 2.524 58 Y HA 0.745 5.295 4.550 0.000 0.000 0.347 58 Y C -0.742 175.401 175.900 0.404 0.000 1.005 58 Y CA -1.219 57.072 58.100 0.319 0.000 1.025 58 Y CB 2.453 41.165 38.460 0.420 0.000 1.275 58 Y HN 0.571 nan 8.280 nan 0.000 0.460 59 I N 1.268 122.130 120.570 0.487 0.000 2.582 59 I HA 0.191 4.362 4.170 0.000 0.000 0.292 59 I C -0.069 176.242 176.117 0.325 0.000 1.066 59 I CA -0.921 60.530 61.300 0.253 0.000 1.053 59 I CB 2.341 40.461 38.000 0.201 0.000 1.241 59 I HN 0.602 nan 8.210 nan 0.000 0.421 60 T N 5.353 120.017 114.554 0.183 0.000 2.867 60 T HA -0.124 4.227 4.350 0.000 0.000 0.290 60 T C -0.149 174.640 174.700 0.148 0.000 1.025 60 T CA 0.350 62.632 62.100 0.303 0.000 1.146 60 T CB -0.233 68.669 68.868 0.056 0.000 1.024 60 T HN 0.357 nan 8.240 nan 0.000 0.519 61 Y N 4.259 124.694 120.300 0.225 0.000 2.644 61 Y HA 0.317 4.867 4.550 0.000 0.000 0.354 61 Y C 1.352 177.321 175.900 0.116 0.000 1.166 61 Y CA -0.534 57.656 58.100 0.150 0.000 1.591 61 Y CB -1.160 37.376 38.460 0.127 0.000 1.346 61 Y HN 0.831 nan 8.280 nan 0.000 0.497 62 S N 2.338 118.017 115.700 -0.035 0.000 2.579 62 S HA -0.396 4.074 4.470 0.000 0.000 0.302 62 S C 0.613 175.196 174.600 -0.029 0.000 1.351 62 S CA 2.134 60.320 58.200 -0.023 0.000 1.250 62 S CB -1.854 61.331 63.200 -0.025 0.000 1.528 62 S HN 1.251 nan 8.310 nan 0.000 0.789 63 L N -4.014 117.182 121.223 -0.045 0.000 3.664 63 L HA 0.681 5.021 4.340 0.000 0.000 0.341 63 L C 1.062 177.909 176.870 -0.039 0.000 1.247 63 L CA 0.159 54.974 54.840 -0.042 0.000 1.133 63 L CB 0.015 42.048 42.059 -0.044 0.000 1.498 63 L HN 0.045 nan 8.230 nan 0.000 0.628 64 K N 1.424 121.808 120.400 -0.025 0.000 2.211 64 K HA 0.027 4.347 4.320 0.000 0.000 0.203 64 K C 1.667 178.277 176.600 0.016 0.000 1.050 64 K CA 1.994 58.287 56.287 0.010 0.000 0.945 64 K CB -0.282 32.242 32.500 0.039 0.000 0.732 64 K HN 0.620 nan 8.250 nan 0.000 0.451 65 T N -2.785 111.771 114.554 0.005 0.000 3.122 65 T HA 0.209 4.559 4.350 0.000 0.000 0.250 65 T C 1.149 175.841 174.700 -0.015 0.000 1.067 65 T CA -0.345 61.757 62.100 0.004 0.000 0.966 65 T CB 0.011 68.883 68.868 0.007 0.000 1.002 65 T HN 0.150 nan 8.240 nan 0.000 0.542 66 R N -0.084 120.400 120.500 -0.027 0.000 2.344 66 R HA 0.422 4.762 4.340 0.000 0.000 0.209 66 R C 0.067 176.327 176.300 -0.066 0.000 0.886 66 R CA -0.133 55.941 56.100 -0.044 0.000 1.040 66 R CB 0.332 30.605 30.300 -0.045 0.000 1.114 66 R HN 0.343 nan 8.270 nan 0.000 0.547 67 L N 1.245 122.430 121.223 -0.063 0.000 2.357 67 L HA 0.371 4.712 4.340 0.000 0.000 0.273 67 L C -0.146 176.669 176.870 -0.092 0.000 1.080 67 L CA -0.143 54.641 54.840 -0.094 0.000 0.803 67 L CB 1.799 43.802 42.059 -0.093 0.000 1.174 67 L HN -0.130 nan 8.230 nan 0.000 0.443 68 T N 3.272 117.743 114.554 -0.138 0.000 2.952 68 T HA 0.567 4.917 4.350 0.000 0.000 0.305 68 T C -0.938 173.646 174.700 -0.193 0.000 1.064 68 T CA -0.371 61.632 62.100 -0.162 0.000 1.008 68 T CB 1.990 70.766 68.868 -0.153 0.000 1.078 68 T HN 0.407 nan 8.240 nan 0.000 0.459 69 I N 2.843 123.275 120.570 -0.231 0.000 2.582 69 I HA 0.709 4.879 4.170 0.000 0.000 0.292 69 I C -0.836 175.155 176.117 -0.210 0.000 1.066 69 I CA -0.384 60.817 61.300 -0.166 0.000 1.053 69 I CB 1.595 39.566 38.000 -0.049 0.000 1.241 69 I HN 0.836 nan 8.210 nan 0.000 0.421 70 S N 5.884 121.508 115.700 -0.127 0.000 2.588 70 S HA 0.634 5.104 4.470 0.000 0.000 0.275 70 S C -1.187 173.352 174.600 -0.102 0.000 1.130 70 S CA -0.981 57.140 58.200 -0.132 0.000 0.855 70 S CB 2.078 65.204 63.200 -0.123 0.000 1.116 70 S HN 0.706 nan 8.310 nan 0.000 0.472 71 K N -0.019 120.302 120.400 -0.133 0.000 2.267 71 K HA 0.675 4.995 4.320 0.000 0.000 0.246 71 K C -1.729 174.800 176.600 -0.117 0.000 0.954 71 K CA -0.653 55.518 56.287 -0.193 0.000 0.824 71 K CB 1.642 33.911 32.500 -0.385 0.000 1.167 71 K HN 0.469 nan 8.250 nan 0.000 0.431 72 D N 2.085 122.431 120.400 -0.090 0.000 2.438 72 D HA 0.083 4.724 4.640 0.000 0.000 0.257 72 D C 0.679 177.015 176.300 0.059 0.000 1.148 72 D CA -0.360 53.635 54.000 -0.008 0.000 0.902 72 D CB 1.645 42.455 40.800 0.015 0.000 1.062 72 D HN 0.727 nan 8.370 nan 0.000 0.518 73 T N 1.381 116.024 114.554 0.148 0.000 2.685 73 T HA -0.238 4.112 4.350 0.000 0.000 0.268 73 T C 1.915 176.792 174.700 0.294 0.000 1.034 73 T CA 2.777 65.163 62.100 0.477 0.000 1.149 73 T CB -0.017 69.144 68.868 0.489 0.000 0.860 73 T HN 0.429 nan 8.240 nan 0.000 0.449 74 S N 0.678 116.474 115.700 0.160 0.000 2.382 74 S HA -0.069 4.402 4.470 0.000 0.000 0.228 74 S C 1.857 176.520 174.600 0.105 0.000 1.027 74 S CA 1.087 59.351 58.200 0.106 0.000 0.991 74 S CB -0.393 62.849 63.200 0.069 0.000 0.823 74 S HN 0.719 nan 8.310 nan 0.000 0.469 75 K N 1.635 122.099 120.400 0.108 0.000 2.374 75 K HA 0.196 4.516 4.320 0.000 0.000 0.196 75 K C 0.487 177.174 176.600 0.145 0.000 1.023 75 K CA 0.538 56.886 56.287 0.101 0.000 1.103 75 K CB 0.150 32.693 32.500 0.073 0.000 0.848 75 K HN 0.592 nan 8.250 nan 0.000 0.528 76 S N 0.800 116.621 115.700 0.201 0.000 3.550 76 S HA -0.262 4.208 4.470 0.000 0.000 0.372 76 S C -0.436 174.317 174.600 0.254 0.000 0.966 76 S CA 0.745 59.121 58.200 0.293 0.000 1.229 76 S CB -2.049 61.339 63.200 0.313 0.000 0.917 76 S HN 0.479 nan 8.310 nan 0.000 0.496 77 Q N -0.650 119.232 119.800 0.137 0.000 2.389 77 Q HA 0.775 5.115 4.340 0.000 0.000 0.277 77 Q C -0.992 175.032 176.000 0.040 0.000 1.082 77 Q CA -1.017 54.872 55.803 0.144 0.000 0.810 77 Q CB 2.542 31.352 28.738 0.119 0.000 1.374 77 Q HN 0.317 nan 8.270 nan 0.000 0.422 78 V N 1.917 121.893 119.914 0.104 0.000 2.459 78 V HA 0.460 4.580 4.120 0.000 0.000 0.295 78 V C -0.695 175.549 176.094 0.250 0.000 1.029 78 V CA -0.672 61.688 62.300 0.101 0.000 0.874 78 V CB 1.824 33.703 31.823 0.093 0.000 0.985 78 V HN 0.518 nan 8.190 nan 0.000 0.438 79 V N 6.035 126.029 119.914 0.133 0.000 2.384 79 V HA 0.435 4.555 4.120 0.000 0.000 0.287 79 V C -0.370 175.670 176.094 -0.090 0.000 1.020 79 V CA -0.618 61.707 62.300 0.042 0.000 0.850 79 V CB 1.610 33.411 31.823 -0.037 0.000 0.987 79 V HN 0.626 nan 8.190 nan 0.000 0.436 80 L N 6.011 127.008 121.223 -0.377 0.000 2.275 80 L HA 0.769 5.109 4.340 0.000 0.000 0.288 80 L C 0.389 176.983 176.870 -0.461 0.000 1.046 80 L CA 0.561 55.027 54.840 -0.624 0.000 0.805 80 L CB 1.633 42.815 42.059 -1.462 0.000 1.193 80 L HN 0.909 nan 8.230 nan 0.000 0.426 81 T N 3.139 117.499 114.554 -0.323 0.000 2.893 81 T HA 0.877 5.227 4.350 0.000 0.000 0.291 81 T C -0.564 173.999 174.700 -0.227 0.000 1.028 81 T CA -0.896 61.046 62.100 -0.264 0.000 0.995 81 T CB 1.723 70.478 68.868 -0.188 0.000 1.051 81 T HN 0.449 nan 8.240 nan 0.000 0.470 82 M N 2.256 121.834 119.600 -0.038 0.000 2.484 82 M HA 0.401 4.881 4.480 0.000 0.000 0.292 82 M C -1.843 174.452 176.300 -0.009 0.000 1.123 82 M CA -0.493 54.789 55.300 -0.030 0.000 0.910 82 M CB 2.149 34.720 32.600 -0.049 0.000 1.782 82 M HN 0.982 nan 8.290 nan 0.000 0.512 83 D N 2.478 122.881 120.400 0.006 0.000 2.350 83 D HA 0.530 5.171 4.640 0.000 0.000 0.238 83 D C -2.107 174.210 176.300 0.029 0.000 0.989 83 D CA -1.593 52.416 54.000 0.015 0.000 0.921 83 D CB 3.361 44.170 40.800 0.014 0.000 1.297 83 D HN 0.130 nan 8.370 nan 0.000 0.490 84 P HA -0.115 nan 4.420 nan 0.000 0.217 84 P C 1.496 178.828 177.300 0.052 0.000 1.148 84 P CA 0.556 63.686 63.100 0.049 0.000 0.828 84 P CB 0.351 32.080 31.700 0.048 0.000 0.783 85 V N 0.068 120.007 119.914 0.042 0.000 2.867 85 V HA -0.185 3.936 4.120 0.000 0.000 0.260 85 V C 1.383 177.508 176.094 0.050 0.000 1.099 85 V CA 1.826 64.150 62.300 0.040 0.000 1.122 85 V CB -0.932 30.908 31.823 0.029 0.000 0.708 85 V HN 0.155 nan 8.190 nan 0.000 0.490 86 D N -0.838 119.601 120.400 0.065 0.000 2.340 86 D HA 0.015 4.655 4.640 0.000 0.000 0.220 86 D C 0.953 177.352 176.300 0.165 0.000 1.039 86 D CA 0.223 54.289 54.000 0.110 0.000 0.866 86 D CB 0.060 40.921 40.800 0.102 0.000 0.913 86 D HN 0.340 nan 8.370 nan 0.000 0.523 87 T N 1.608 116.230 114.554 0.114 0.000 2.831 87 T HA 0.353 4.703 4.350 0.000 0.000 0.291 87 T C 0.215 174.982 174.700 0.111 0.000 0.981 87 T CA 0.168 62.340 62.100 0.120 0.000 1.174 87 T CB 0.639 69.559 68.868 0.087 0.000 0.929 87 T HN 0.148 nan 8.240 nan 0.000 0.532 88 A N 3.362 126.278 122.820 0.160 0.000 2.515 88 A HA 0.620 4.940 4.320 0.000 0.000 0.292 88 A C -0.330 177.283 177.584 0.048 0.000 1.065 88 A CA -0.998 51.054 52.037 0.024 0.000 0.641 88 A CB 0.862 19.755 19.000 -0.178 0.000 1.306 88 A HN 0.516 nan 8.150 nan 0.000 0.441 89 T N 1.734 116.237 114.554 -0.084 0.000 2.729 89 T HA 0.490 4.840 4.350 0.000 0.000 0.296 89 T C -0.986 173.553 174.700 -0.269 0.000 0.928 89 T CA 0.794 62.811 62.100 -0.138 0.000 1.045 89 T CB -0.554 68.193 68.868 -0.201 0.000 0.902 89 T HN 0.314 nan 8.240 nan 0.000 0.500 90 Y N 2.501 122.699 120.300 -0.171 0.000 2.320 90 Y HA 0.426 4.977 4.550 0.000 0.000 0.334 90 Y C -0.067 175.797 175.900 -0.060 0.000 1.055 90 Y CA -0.826 57.267 58.100 -0.012 0.000 1.143 90 Y CB 0.830 39.329 38.460 0.065 0.000 1.193 90 Y HN 0.578 nan 8.280 nan 0.000 0.477 91 Y N 1.902 122.399 120.300 0.328 0.000 2.429 91 Y HA 0.514 5.064 4.550 0.000 0.000 0.342 91 Y C 0.013 175.844 175.900 -0.115 0.000 1.004 91 Y CA -1.224 56.979 58.100 0.172 0.000 1.075 91 Y CB 1.371 39.971 38.460 0.234 0.000 1.214 91 Y HN 0.671 nan 8.280 nan 0.000 0.455 92 c N 0.922 119.311 118.600 -0.351 0.000 2.376 92 c HA 1.017 5.587 4.570 0.000 0.000 0.335 92 c C -0.131 173.669 174.090 -0.483 0.000 1.229 92 c CA -0.707 55.112 56.329 -0.849 0.000 1.867 92 c CB 0.133 41.755 42.510 -1.480 0.000 2.319 92 c HN 0.995 nan 8.230 nan 0.000 0.515 93 A N 2.957 125.482 122.820 -0.492 0.000 2.539 93 A HA 0.873 5.193 4.320 0.000 0.000 0.296 93 A C -0.755 176.721 177.584 -0.180 0.000 1.073 93 A CA -0.736 51.002 52.037 -0.498 0.000 0.700 93 A CB 1.296 19.563 19.000 -1.223 0.000 1.296 93 A HN 1.068 nan 8.150 nan 0.000 0.405 94 R N 0.296 120.744 120.500 -0.088 0.000 2.486 94 R HA 0.628 4.968 4.340 0.000 0.000 0.286 94 R C -1.085 175.203 176.300 -0.019 0.000 0.999 94 R CA -0.110 56.020 56.100 0.048 0.000 0.993 94 R CB 1.205 31.604 30.300 0.166 0.000 1.084 94 R HN 0.651 nan 8.270 nan 0.000 0.487 95 T N 4.890 119.417 114.554 -0.044 0.000 2.772 95 T HA 0.253 4.603 4.350 0.000 0.000 0.288 95 T C -0.896 173.786 174.700 -0.030 0.000 0.994 95 T CA -0.503 61.524 62.100 -0.122 0.000 0.951 95 T CB 0.798 69.528 68.868 -0.230 0.000 0.933 95 T HN 0.269 nan 8.240 nan 0.000 0.447 96 L N 4.427 125.637 121.223 -0.022 0.000 2.276 96 L HA 0.471 4.811 4.340 0.000 0.000 0.286 96 L C 0.184 177.046 176.870 -0.014 0.000 1.061 96 L CA -0.191 54.652 54.840 0.004 0.000 0.807 96 L CB 0.526 42.597 42.059 0.020 0.000 1.177 96 L HN 0.495 nan 8.230 nan 0.000 0.429 97 R N 4.224 124.720 120.500 -0.007 0.000 2.287 97 R HA 0.451 4.791 4.340 0.000 0.000 0.316 97 R C -1.246 175.047 176.300 -0.012 0.000 1.050 97 R CA -0.519 55.573 56.100 -0.013 0.000 0.983 97 R CB 1.518 31.814 30.300 -0.008 0.000 1.140 97 R HN 0.453 nan 8.270 nan 0.000 0.528 98 V N 2.395 122.302 119.914 -0.012 0.000 2.435 98 V HA 0.113 4.233 4.120 0.000 0.000 0.290 98 V C 0.587 176.674 176.094 -0.012 0.000 1.030 98 V CA -0.260 62.033 62.300 -0.011 0.000 0.881 98 V CB 1.969 33.788 31.823 -0.007 0.000 0.983 98 V HN 0.744 nan 8.190 nan 0.000 0.445 99 S N 6.976 122.668 115.700 -0.013 0.000 3.418 99 S HA 0.085 4.555 4.470 0.000 0.000 0.237 99 S C 0.145 174.738 174.600 -0.011 0.000 1.104 99 S CA 0.163 58.356 58.200 -0.013 0.000 1.206 99 S CB -1.196 61.996 63.200 -0.013 0.000 1.218 99 S HN 0.568 nan 8.310 nan 0.000 0.460 100 F N 2.194 122.184 119.950 0.066 0.000 2.650 100 F HA 0.042 4.570 4.527 0.000 0.000 0.338 100 F C 1.506 177.362 175.800 0.094 0.000 1.311 100 F CA -0.742 57.273 58.000 0.025 0.000 1.106 100 F CB -0.316 38.706 39.000 0.037 0.000 1.500 100 F HN 0.191 nan 8.300 nan 0.000 0.670 101 D N 1.768 122.237 120.400 0.116 0.000 2.127 101 D HA -0.178 4.462 4.640 0.000 0.000 0.190 101 D C 0.180 176.613 176.300 0.221 0.000 1.000 101 D CA 1.635 55.715 54.000 0.133 0.000 0.839 101 D CB 0.139 40.985 40.800 0.077 0.000 0.955 101 D HN 0.270 nan 8.370 nan 0.000 0.446 102 L N -0.278 121.056 121.223 0.185 0.000 2.639 102 L HA 0.354 4.695 4.340 0.000 0.000 0.264 102 L C -2.132 174.816 176.870 0.130 0.000 0.948 102 L CA -0.640 54.325 54.840 0.208 0.000 0.912 102 L CB 1.102 43.237 42.059 0.127 0.000 1.294 102 L HN -0.111 nan 8.230 nan 0.000 0.412 103 W N 3.695 124.996 121.300 0.001 0.000 2.496 103 W HA 0.768 5.428 4.660 0.000 0.000 0.327 103 W C 1.017 177.530 176.519 -0.009 0.000 1.086 103 W CA 0.086 57.421 57.345 -0.018 0.000 1.222 103 W CB 1.731 31.148 29.460 -0.073 0.000 1.304 103 W HN 0.811 nan 8.180 nan 0.000 0.547 104 G N 2.103 111.003 108.800 0.167 0.000 2.683 104 G HA2 0.116 4.076 3.960 0.000 0.000 0.260 104 G HA3 0.116 4.076 3.960 0.000 0.000 0.260 104 G C 1.028 176.080 174.900 0.253 0.000 1.238 104 G CA -0.580 44.587 45.100 0.111 0.000 0.934 104 G HN 0.654 nan 8.290 nan 0.000 0.534 105 R N -0.402 120.189 120.500 0.151 0.000 2.153 105 R HA 0.253 4.593 4.340 0.000 0.000 0.218 105 R C 0.920 177.312 176.300 0.154 0.000 1.072 105 R CA 0.849 57.045 56.100 0.159 0.000 0.990 105 R CB -0.589 29.752 30.300 0.068 0.000 0.889 105 R HN 1.659 nan 8.270 nan 0.000 0.452 106 G N 0.558 109.392 108.800 0.057 0.000 2.788 106 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 106 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 106 G C -0.796 174.014 174.900 -0.149 0.000 1.147 106 G CA -0.308 44.653 45.100 -0.231 0.000 0.755 106 G HN 0.253 nan 8.290 nan 0.000 0.634 107 T N 1.883 116.380 114.554 -0.096 0.000 2.829 107 T HA 0.604 4.954 4.350 0.000 0.000 0.280 107 T C 0.277 174.961 174.700 -0.026 0.000 0.999 107 T CA -0.650 61.424 62.100 -0.043 0.000 0.983 107 T CB 2.121 70.987 68.868 -0.003 0.000 0.968 107 T HN 0.995 nan 8.240 nan 0.000 0.446 108 L N 3.558 124.754 121.223 -0.045 0.000 2.426 108 L HA 0.548 4.888 4.340 0.000 0.000 0.271 108 L C -0.837 176.027 176.870 -0.011 0.000 1.169 108 L CA 0.191 55.018 54.840 -0.021 0.000 0.836 108 L CB 0.599 42.623 42.059 -0.059 0.000 1.112 108 L HN 0.532 nan 8.230 nan 0.000 0.465 109 V N 3.665 123.602 119.914 0.039 0.000 2.567 109 V HA 0.403 4.523 4.120 0.000 0.000 0.298 109 V C -0.385 175.721 176.094 0.020 0.000 1.047 109 V CA -0.603 61.688 62.300 -0.016 0.000 0.880 109 V CB 1.820 33.578 31.823 -0.109 0.000 1.009 109 V HN 0.840 nan 8.190 nan 0.000 0.429 110 T N 4.219 118.762 114.554 -0.020 0.000 2.797 110 T HA 0.579 4.929 4.350 0.000 0.000 0.279 110 T C -0.287 174.433 174.700 0.033 0.000 0.991 110 T CA -0.425 61.681 62.100 0.010 0.000 0.979 110 T CB 1.763 70.600 68.868 -0.050 0.000 0.943 110 T HN 0.335 nan 8.240 nan 0.000 0.444 111 V N 3.235 123.186 119.914 0.062 0.000 2.350 111 V HA 0.759 4.879 4.120 0.000 0.000 0.276 111 V C 0.135 176.291 176.094 0.102 0.000 1.028 111 V CA -0.304 62.032 62.300 0.060 0.000 0.860 111 V CB 1.142 32.989 31.823 0.040 0.000 0.990 111 V HN 0.949 nan 8.190 nan 0.000 0.453 112 S N 2.900 118.671 115.700 0.119 0.000 2.567 112 S HA 0.375 4.845 4.470 0.000 0.000 0.270 112 S C 0.513 175.172 174.600 0.097 0.000 1.152 112 S CA -0.206 58.079 58.200 0.142 0.000 0.835 112 S CB 2.249 65.627 63.200 0.298 0.000 1.115 112 S HN 0.542 nan 8.310 nan 0.000 0.459 113 S N 1.284 117.012 115.700 0.047 0.000 2.524 113 S HA 0.359 4.829 4.470 0.000 0.000 0.216 113 S C 0.826 175.428 174.600 0.003 0.000 0.987 113 S CA 0.358 58.570 58.200 0.020 0.000 0.909 113 S CB -0.104 63.094 63.200 -0.003 0.000 0.781 113 S HN 0.958 nan 8.310 nan 0.000 0.521 114 A N 1.630 124.434 122.820 -0.027 0.000 2.498 114 A HA 0.430 4.750 4.320 0.000 0.000 0.239 114 A C 0.545 178.135 177.584 0.010 0.000 1.068 114 A CA -0.010 51.943 52.037 -0.140 0.000 0.766 114 A CB 0.202 18.865 19.000 -0.562 0.000 1.003 114 A HN 0.233 nan 8.150 nan 0.000 0.497 115 S N 0.169 115.862 115.700 -0.012 0.000 2.584 115 S HA 0.402 4.872 4.470 0.000 0.000 0.273 115 S C 0.622 175.326 174.600 0.173 0.000 1.311 115 S CA -0.070 58.172 58.200 0.070 0.000 1.034 115 S CB 0.507 63.723 63.200 0.028 0.000 0.939 115 S HN 0.933 nan 8.310 nan 0.000 0.513 116 T N 3.202 117.880 114.554 0.207 0.000 2.919 116 T HA 0.267 4.617 4.350 0.000 0.000 0.302 116 T C -0.571 174.265 174.700 0.227 0.000 1.031 116 T CA 0.009 62.281 62.100 0.286 0.000 1.127 116 T CB 0.077 69.076 68.868 0.218 0.000 0.952 116 T HN 0.555 nan 8.240 nan 0.000 0.540 117 K N 2.962 123.525 120.400 0.273 0.000 2.541 117 K HA 0.515 4.835 4.320 0.000 0.000 0.250 117 K C 0.087 176.742 176.600 0.091 0.000 0.950 117 K CA -0.773 55.611 56.287 0.162 0.000 0.805 117 K CB 1.353 33.926 32.500 0.121 0.000 1.166 117 K HN 0.810 nan 8.250 nan 0.000 0.430 118 G N 4.014 112.844 108.800 0.051 0.000 2.503 118 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 118 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 118 G C -2.383 172.472 174.900 -0.074 0.000 1.214 118 G CA -0.836 44.236 45.100 -0.047 0.000 0.839 118 G HN 0.383 nan 8.290 nan 0.000 0.559 119 P HA 0.303 nan 4.420 nan 0.000 0.278 119 P C -0.533 176.701 177.300 -0.111 0.000 1.266 119 P CA -0.471 62.587 63.100 -0.071 0.000 0.807 119 P CB 1.541 33.133 31.700 -0.179 0.000 1.094 120 S N -0.226 115.399 115.700 -0.125 0.000 2.475 120 S HA 0.442 4.912 4.470 0.000 0.000 0.298 120 S C -0.276 174.059 174.600 -0.442 0.000 1.119 120 S CA -0.600 57.419 58.200 -0.301 0.000 1.085 120 S CB 0.915 63.947 63.200 -0.281 0.000 1.028 120 S HN 0.198 nan 8.310 nan 0.000 0.489 121 V N 4.159 123.723 119.914 -0.583 0.000 2.409 121 V HA 0.544 4.664 4.120 0.000 0.000 0.291 121 V C -1.211 174.560 176.094 -0.538 0.000 1.020 121 V CA -0.570 61.472 62.300 -0.430 0.000 0.848 121 V CB 0.490 32.158 31.823 -0.257 0.000 0.990 121 V HN 0.735 nan 8.190 nan 0.000 0.430 122 F N 5.984 125.941 119.950 0.012 0.000 2.495 122 F HA 0.645 5.172 4.527 0.000 0.000 0.327 122 F C -2.268 173.556 175.800 0.040 0.000 1.103 122 F CA -2.907 55.107 58.000 0.024 0.000 0.949 122 F CB 2.273 41.290 39.000 0.028 0.000 1.142 122 F HN 0.278 nan 8.300 nan 0.000 0.457 123 P HA 0.283 nan 4.420 nan 0.000 0.281 123 P C -1.034 176.368 177.300 0.171 0.000 1.252 123 P CA -0.171 63.044 63.100 0.192 0.000 0.778 123 P CB 1.059 32.860 31.700 0.168 0.000 0.895 124 L N 2.681 124.005 121.223 0.167 0.000 2.262 124 L HA 0.601 4.941 4.340 0.000 0.000 0.288 124 L C 0.851 177.781 176.870 0.100 0.000 1.035 124 L CA -0.760 54.151 54.840 0.118 0.000 0.820 124 L CB 1.115 43.242 42.059 0.113 0.000 1.204 124 L HN 0.353 nan 8.230 nan 0.000 0.424 125 A N 5.520 128.382 122.820 0.070 0.000 2.252 125 A HA 0.939 5.259 4.320 0.000 0.000 0.305 125 A C -2.186 175.411 177.584 0.022 0.000 1.097 125 A CA -0.909 51.160 52.037 0.054 0.000 0.849 125 A CB 0.203 19.235 19.000 0.054 0.000 1.142 125 A HN 0.578 nan 8.150 nan 0.000 0.499 138 A N -0.063 122.720 122.820 -0.062 0.000 2.594 138 A HA 1.027 5.347 4.320 0.000 0.000 0.291 138 A C -0.991 176.526 177.584 -0.113 0.000 1.105 138 A CA -0.572 51.420 52.037 -0.075 0.000 0.694 138 A CB 1.321 20.275 19.000 -0.076 0.000 1.291 138 A HN 2.180 nan 8.150 nan 0.000 0.410 139 A N 0.328 123.084 122.820 -0.106 0.000 2.393 139 A HA 0.844 5.164 4.320 0.000 0.000 0.306 139 A C -0.969 176.540 177.584 -0.125 0.000 1.050 139 A CA -0.337 51.628 52.037 -0.120 0.000 0.724 139 A CB 0.866 19.828 19.000 -0.064 0.000 1.248 139 A HN 2.260 nan 8.150 nan 0.000 0.424 140 L N -0.465 120.651 121.223 -0.178 0.000 2.568 140 L HA 1.088 5.429 4.340 0.000 0.000 0.257 140 L C -0.090 176.734 176.870 -0.077 0.000 1.024 140 L CA 0.025 54.794 54.840 -0.117 0.000 0.854 140 L CB 1.349 43.320 42.059 -0.147 0.000 1.460 140 L HN 1.433 nan 8.230 nan 0.000 0.409 141 G N -1.196 107.683 108.800 0.132 0.000 2.554 141 G HA2 0.597 4.557 3.960 0.000 0.000 0.306 141 G HA3 0.597 4.557 3.960 0.000 0.000 0.306 141 G C -1.902 173.261 174.900 0.438 0.000 1.320 141 G CA -0.398 44.932 45.100 0.385 0.000 0.800 141 G HN 0.836 nan 8.290 nan 0.000 0.481 142 c N -0.572 118.264 118.600 0.392 0.000 2.561 142 c HA 0.787 5.357 4.570 0.000 0.000 0.319 142 c C -0.451 173.735 174.090 0.161 0.000 1.198 142 c CA -0.536 55.907 56.329 0.190 0.000 1.665 142 c CB 0.898 43.403 42.510 -0.008 0.000 2.258 142 c HN 0.779 nan 8.230 nan 0.000 0.493 143 L N 3.646 124.956 121.223 0.146 0.000 2.313 143 L HA 0.757 5.097 4.340 0.000 0.000 0.283 143 L C -0.739 176.194 176.870 0.104 0.000 1.013 143 L CA 0.070 55.000 54.840 0.150 0.000 0.816 143 L CB 1.391 43.567 42.059 0.195 0.000 1.236 143 L HN 0.508 nan 8.230 nan 0.000 0.419 144 V N 5.265 125.236 119.914 0.094 0.000 2.293 144 V HA 0.457 4.578 4.120 0.000 0.000 0.275 144 V C 0.042 176.234 176.094 0.164 0.000 1.021 144 V CA -0.651 61.675 62.300 0.044 0.000 0.815 144 V CB 0.704 32.506 31.823 -0.035 0.000 1.025 144 V HN 0.759 nan 8.190 nan 0.000 0.448 145 K N 2.844 123.326 120.400 0.135 0.000 2.164 145 K HA 0.428 4.748 4.320 0.000 0.000 0.258 145 K C -0.628 176.093 176.600 0.202 0.000 0.951 145 K CA -0.530 55.873 56.287 0.192 0.000 0.844 145 K CB 0.886 33.506 32.500 0.200 0.000 1.099 145 K HN 0.699 nan 8.250 nan 0.000 0.435 146 D N 2.630 123.136 120.400 0.177 0.000 3.278 146 D HA -0.241 4.399 4.640 0.000 0.000 0.233 146 D C -1.256 175.126 176.300 0.137 0.000 1.149 146 D CA 1.246 55.303 54.000 0.095 0.000 0.957 146 D CB -1.241 39.601 40.800 0.069 0.000 0.913 146 D HN 0.497 nan 8.370 nan 0.000 0.409 147 Y N -1.281 119.044 120.300 0.042 0.000 2.553 147 Y HA 0.790 5.341 4.550 0.000 0.000 0.347 147 Y C -1.281 174.738 175.900 0.198 0.000 1.019 147 Y CA -1.757 56.317 58.100 -0.043 0.000 1.032 147 Y CB 1.658 39.916 38.460 -0.338 0.000 1.284 147 Y HN 0.012 nan 8.280 nan 0.000 0.466 148 F N 4.462 124.479 119.950 0.112 0.000 2.596 148 F HA 0.776 5.303 4.527 0.000 0.000 0.311 148 F C -3.023 172.993 175.800 0.360 0.000 1.116 148 F CA -2.092 56.036 58.000 0.214 0.000 0.957 148 F CB 2.719 41.781 39.000 0.104 0.000 1.250 148 F HN 0.446 nan 8.300 nan 0.000 0.444 149 P HA 0.319 nan 4.420 nan 0.000 0.330 149 P C -0.972 176.253 177.300 -0.124 0.000 1.274 149 P CA -0.368 62.253 63.100 -0.800 0.000 0.802 149 P CB 1.457 32.461 31.700 -1.161 0.000 1.384 150 E N -0.011 119.991 120.200 -0.331 0.000 2.435 150 E HA 0.142 4.492 4.350 0.000 0.000 0.256 150 E C -1.772 174.763 176.600 -0.108 0.000 1.245 150 E CA -0.966 55.323 56.400 -0.184 0.000 0.989 150 E CB -0.315 29.134 29.700 -0.418 0.000 0.983 150 E HN 0.426 nan 8.360 nan 0.000 0.480 151 P HA 0.343 nan 4.420 nan 0.000 0.317 151 P C -1.073 176.225 177.300 -0.004 0.000 1.301 151 P CA -0.458 62.624 63.100 -0.031 0.000 0.799 151 P CB 1.162 32.823 31.700 -0.065 0.000 1.344 152 V N -1.511 118.374 119.914 -0.049 0.000 3.078 152 V HA 0.517 4.637 4.120 0.000 0.000 0.311 152 V C -0.242 175.793 176.094 -0.099 0.000 1.138 152 V CA -0.409 61.815 62.300 -0.128 0.000 1.007 152 V CB 2.225 33.816 31.823 -0.385 0.000 1.045 152 V HN 0.545 nan 8.190 nan 0.000 0.432 153 T N 1.891 116.382 114.554 -0.106 0.000 2.807 153 T HA 0.724 5.074 4.350 0.000 0.000 0.279 153 T C -0.506 174.132 174.700 -0.103 0.000 0.993 153 T CA -0.261 61.789 62.100 -0.083 0.000 0.970 153 T CB 1.655 70.477 68.868 -0.076 0.000 0.950 153 T HN 0.415 nan 8.240 nan 0.000 0.441 163 S N -0.196 115.537 115.700 0.054 0.000 3.682 163 S HA -0.094 4.376 4.470 0.000 0.000 0.354 163 S C 1.398 176.022 174.600 0.040 0.000 1.034 163 S CA 1.584 59.798 58.200 0.024 0.000 1.084 163 S CB -1.494 61.714 63.200 0.013 0.000 0.903 163 S HN 1.148 nan 8.310 nan 0.000 0.470 164 G N -0.205 108.637 108.800 0.070 0.000 2.241 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 164 G C 1.059 176.007 174.900 0.080 0.000 0.998 164 G CA 0.981 46.123 45.100 0.071 0.000 0.621 164 G HN 1.741 nan 8.290 nan 0.000 0.519 165 A N -0.369 122.498 122.820 0.079 0.000 1.883 165 A HA 0.341 4.661 4.320 0.000 0.000 0.217 165 A C 1.454 179.090 177.584 0.086 0.000 1.186 165 A CA 1.874 53.951 52.037 0.067 0.000 0.624 165 A CB -0.171 18.860 19.000 0.052 0.000 0.822 165 A HN 1.396 nan 8.150 nan 0.000 0.444 166 L N 1.317 122.624 121.223 0.139 0.000 2.268 166 L HA 0.401 4.741 4.340 0.000 0.000 0.289 166 L C 0.860 177.817 176.870 0.146 0.000 1.064 166 L CA 1.177 56.108 54.840 0.150 0.000 0.824 166 L CB 0.920 43.115 42.059 0.226 0.000 1.202 166 L HN 0.322 nan 8.230 nan 0.000 0.433 167 T N -1.522 113.081 114.554 0.082 0.000 3.041 167 T HA 0.173 4.523 4.350 0.000 0.000 0.276 167 T C 0.418 175.130 174.700 0.020 0.000 0.948 167 T CA 0.320 62.459 62.100 0.065 0.000 0.885 167 T CB -0.166 68.734 68.868 0.053 0.000 1.175 167 T HN 0.547 nan 8.240 nan 0.000 0.529 168 S N 1.080 116.784 115.700 0.006 0.000 2.422 168 S HA 0.701 5.172 4.470 0.000 0.000 0.298 168 S C 0.715 175.290 174.600 -0.042 0.000 1.118 168 S CA -0.059 58.132 58.200 -0.014 0.000 1.083 168 S CB 0.428 63.624 63.200 -0.006 0.000 0.971 168 S HN 1.500 nan 8.310 nan 0.000 0.478 172 H N 2.297 121.347 119.070 -0.033 0.000 3.078 172 H HA 0.567 5.123 4.556 0.000 0.000 0.319 172 H C -0.812 174.454 175.328 -0.102 0.000 0.995 172 H CA -0.204 55.759 56.048 -0.140 0.000 1.417 172 H CB 1.905 31.508 29.762 -0.265 0.000 1.598 172 H HN 0.646 nan 8.280 nan 0.000 0.515 173 T N 6.513 121.194 114.554 0.211 0.000 2.733 173 T HA 0.268 4.618 4.350 0.000 0.000 0.294 173 T C 0.172 174.969 174.700 0.162 0.000 0.956 173 T CA -0.320 61.906 62.100 0.211 0.000 0.987 173 T CB -0.121 68.836 68.868 0.147 0.000 0.920 173 T HN 0.217 nan 8.240 nan 0.000 0.470 174 F N 3.918 123.981 119.950 0.188 0.000 2.396 174 F HA 0.358 4.885 4.527 0.000 0.000 0.343 174 F C -1.666 174.203 175.800 0.116 0.000 1.104 174 F CA -2.477 55.595 58.000 0.120 0.000 1.161 174 F CB 0.200 39.211 39.000 0.018 0.000 1.146 174 F HN 0.345 nan 8.300 nan 0.000 0.522 175 P HA 0.016 nan 4.420 nan 0.000 0.260 175 P C -0.583 176.841 177.300 0.208 0.000 1.172 175 P CA 0.008 63.223 63.100 0.191 0.000 0.760 175 P CB 0.213 32.013 31.700 0.166 0.000 0.773 176 A N 3.571 126.503 122.820 0.186 0.000 2.475 176 A HA 0.242 4.562 4.320 0.000 0.000 0.239 176 A C 0.138 177.861 177.584 0.232 0.000 1.087 176 A CA -0.101 52.073 52.037 0.228 0.000 0.779 176 A CB 0.163 19.311 19.000 0.246 0.000 1.036 176 A HN 0.452 nan 8.150 nan 0.000 0.506 177 V N 1.853 121.905 119.914 0.230 0.000 2.630 177 V HA 0.538 4.658 4.120 0.000 0.000 0.305 177 V C -0.867 175.316 176.094 0.148 0.000 1.046 177 V CA -0.860 61.539 62.300 0.165 0.000 0.934 177 V CB 1.574 33.451 31.823 0.091 0.000 1.003 177 V HN 0.835 nan 8.190 nan 0.000 0.451 178 L N 6.024 127.274 121.223 0.045 0.000 2.272 178 L HA 0.486 4.826 4.340 0.000 0.000 0.284 178 L C 0.225 177.006 176.870 -0.149 0.000 1.045 178 L CA 0.234 54.967 54.840 -0.179 0.000 0.842 178 L CB 0.763 42.732 42.059 -0.151 0.000 1.224 178 L HN 0.769 nan 8.230 nan 0.000 0.430 179 Q N 1.981 121.673 119.800 -0.179 0.000 2.364 179 Q HA 0.279 4.619 4.340 0.000 0.000 0.267 179 Q C 0.738 176.662 176.000 -0.126 0.000 0.999 179 Q CA -0.061 55.671 55.803 -0.117 0.000 0.886 179 Q CB 0.712 29.392 28.738 -0.097 0.000 1.243 179 Q HN 0.814 nan 8.270 nan 0.000 0.415 183 G N 1.739 110.429 108.800 -0.183 0.000 2.299 183 G HA2 -0.215 3.746 3.960 0.000 0.000 0.237 183 G HA3 -0.215 3.746 3.960 0.000 0.000 0.237 183 G C -0.041 174.685 174.900 -0.290 0.000 1.027 183 G CA 0.177 45.130 45.100 -0.244 0.000 0.619 183 G HN 0.704 nan 8.290 nan 0.000 0.513 184 L N 0.455 121.537 121.223 -0.236 0.000 2.418 184 L HA 0.602 4.942 4.340 0.000 0.000 0.265 184 L C 0.517 177.179 176.870 -0.348 0.000 1.143 184 L CA -1.017 53.704 54.840 -0.198 0.000 0.809 184 L CB 0.694 42.695 42.059 -0.097 0.000 1.124 184 L HN 0.197 nan 8.230 nan 0.000 0.456 185 Y N 0.294 120.400 120.300 -0.325 0.000 2.419 185 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 185 Y C 0.358 176.016 175.900 -0.403 0.000 1.162 185 Y CA -0.160 57.651 58.100 -0.482 0.000 1.174 185 Y CB 2.019 39.937 38.460 -0.902 0.000 1.228 185 Y HN 0.457 nan 8.280 nan 0.000 0.473 186 S N 2.156 117.931 115.700 0.125 0.000 2.541 186 S HA 0.761 5.231 4.470 0.000 0.000 0.271 186 S C -1.669 173.119 174.600 0.314 0.000 1.133 186 S CA -0.726 57.646 58.200 0.286 0.000 0.876 186 S CB 1.636 64.938 63.200 0.170 0.000 1.105 186 S HN 0.515 nan 8.310 nan 0.000 0.470 187 L N -0.645 120.767 121.223 0.315 0.000 2.397 187 L HA 0.989 5.329 4.340 0.000 0.000 0.251 187 L C -0.750 176.235 176.870 0.191 0.000 1.064 187 L CA -0.553 54.431 54.840 0.240 0.000 0.859 187 L CB 1.411 43.622 42.059 0.253 0.000 1.468 187 L HN 0.463 nan 8.230 nan 0.000 0.411 188 S N -0.182 115.644 115.700 0.211 0.000 2.541 188 S HA 0.778 5.249 4.470 0.000 0.000 0.280 188 S C -1.076 173.729 174.600 0.343 0.000 1.112 188 S CA -0.585 57.747 58.200 0.220 0.000 0.925 188 S CB 1.669 64.950 63.200 0.134 0.000 1.067 188 S HN 0.897 nan 8.310 nan 0.000 0.479 189 S N 2.040 117.933 115.700 0.322 0.000 2.503 189 S HA 0.859 5.329 4.470 0.000 0.000 0.301 189 S C -0.896 173.983 174.600 0.465 0.000 1.087 189 S CA -0.413 58.029 58.200 0.403 0.000 1.042 189 S CB 0.743 64.165 63.200 0.371 0.000 1.043 189 S HN 0.484 nan 8.310 nan 0.000 0.489 190 V N 3.518 123.662 119.914 0.384 0.000 3.102 190 V HA 0.751 4.871 4.120 0.000 0.000 0.312 190 V C -0.970 175.111 176.094 -0.023 0.000 1.135 190 V CA -0.644 61.775 62.300 0.199 0.000 1.022 190 V CB 2.324 34.269 31.823 0.202 0.000 1.056 190 V HN 0.773 nan 8.190 nan 0.000 0.436 191 V N 0.386 120.144 119.914 -0.260 0.000 2.760 191 V HA 0.477 4.597 4.120 0.000 0.000 0.309 191 V C -0.291 175.645 176.094 -0.264 0.000 1.077 191 V CA -0.527 61.560 62.300 -0.356 0.000 0.910 191 V CB 2.346 33.741 31.823 -0.713 0.000 1.008 191 V HN 0.926 nan 8.190 nan 0.000 0.424 192 T N 4.397 118.849 114.554 -0.170 0.000 2.806 192 T HA 0.672 5.022 4.350 0.000 0.000 0.290 192 T C -0.200 174.407 174.700 -0.155 0.000 0.966 192 T CA -0.335 61.686 62.100 -0.133 0.000 1.060 192 T CB 1.291 70.120 68.868 -0.065 0.000 0.927 192 T HN 0.882 nan 8.240 nan 0.000 0.485 193 V N 0.801 120.621 119.914 -0.157 0.000 3.159 193 V HA 0.735 4.855 4.120 0.000 0.000 0.308 193 V C -2.935 173.114 176.094 -0.074 0.000 1.190 193 V CA -3.235 58.985 62.300 -0.133 0.000 1.037 193 V CB 1.808 33.490 31.823 -0.236 0.000 1.060 193 V HN 0.534 nan 8.190 nan 0.000 0.437 194 P HA 0.030 nan 4.420 nan 0.000 0.260 194 P C 0.789 178.084 177.300 -0.009 0.000 1.185 194 P CA 0.644 63.739 63.100 -0.008 0.000 0.763 194 P CB 1.020 32.730 31.700 0.017 0.000 0.776 195 S N 2.235 117.927 115.700 -0.013 0.000 2.500 195 S HA -0.067 4.403 4.470 0.000 0.000 0.239 195 S C 1.005 175.605 174.600 0.001 0.000 0.989 195 S CA 1.159 59.351 58.200 -0.014 0.000 0.951 195 S CB -0.380 62.813 63.200 -0.013 0.000 0.759 195 S HN 0.614 nan 8.310 nan 0.000 0.523 196 S N 0.139 115.846 115.700 0.011 0.000 2.558 196 S HA 0.317 4.787 4.470 0.000 0.000 0.238 196 S C 0.375 174.995 174.600 0.034 0.000 1.183 196 S CA -0.160 58.051 58.200 0.020 0.000 1.185 196 S CB 0.681 63.889 63.200 0.014 0.000 1.003 196 S HN 0.313 nan 8.310 nan 0.000 0.478 197 S N 0.208 115.940 115.700 0.054 0.000 2.733 197 S HA 0.346 4.816 4.470 0.000 0.000 0.247 197 S C 0.204 174.890 174.600 0.143 0.000 1.043 197 S CA -0.536 57.717 58.200 0.087 0.000 1.066 197 S CB -0.490 62.775 63.200 0.108 0.000 1.045 197 S HN 0.506 nan 8.310 nan 0.000 0.586 198 L N 2.573 123.864 121.223 0.113 0.000 2.534 198 L HA 0.482 4.822 4.340 0.000 0.000 0.271 198 L C 1.492 178.422 176.870 0.101 0.000 1.178 198 L CA 0.677 55.593 54.840 0.127 0.000 0.907 198 L CB -0.487 41.606 42.059 0.058 0.000 1.164 198 L HN 0.497 nan 8.230 nan 0.000 0.482 199 G N 1.981 110.851 108.800 0.116 0.000 2.153 199 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 199 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 199 G C 0.282 175.209 174.900 0.045 0.000 0.994 199 G CA 0.431 45.573 45.100 0.069 0.000 0.698 199 G HN 0.616 nan 8.290 nan 0.000 0.521 206 Y N 2.561 122.933 120.300 0.121 0.000 2.345 206 Y HA 0.689 5.239 4.550 0.000 0.000 0.331 206 Y C 0.199 176.276 175.900 0.295 0.000 0.959 206 Y CA -1.076 57.157 58.100 0.221 0.000 1.204 206 Y CB 0.963 39.524 38.460 0.169 0.000 1.135 206 Y HN 0.456 nan 8.280 nan 0.000 0.477 207 I N 4.178 124.980 120.570 0.387 0.000 2.418 207 I HA 0.364 4.534 4.170 0.000 0.000 0.287 207 I C -0.317 175.834 176.117 0.056 0.000 1.008 207 I CA -0.915 60.504 61.300 0.197 0.000 1.104 207 I CB 1.139 39.188 38.000 0.081 0.000 1.264 207 I HN 0.635 nan 8.210 nan 0.000 0.438 208 c N 3.822 122.225 118.600 -0.328 0.000 2.370 208 c HA 0.584 5.154 4.570 0.000 0.000 0.354 208 c C -0.166 173.663 174.090 -0.435 0.000 1.218 208 c CA -0.594 55.229 56.329 -0.843 0.000 2.154 208 c CB 0.127 41.569 42.510 -1.781 0.000 2.391 208 c HN 0.855 nan 8.230 nan 0.000 0.540 209 N N 1.619 120.090 118.700 -0.380 0.000 2.392 209 N HA 0.608 5.348 4.740 0.000 0.000 0.283 209 N C -1.292 174.084 175.510 -0.222 0.000 1.003 209 N CA -0.581 52.334 53.050 -0.224 0.000 0.892 209 N CB 1.981 40.381 38.487 -0.144 0.000 1.193 209 N HN 0.630 nan 8.380 nan 0.000 0.487 210 V N 2.155 121.960 119.914 -0.182 0.000 2.448 210 V HA 0.385 4.505 4.120 0.000 0.000 0.295 210 V C -0.344 175.678 176.094 -0.120 0.000 1.025 210 V CA -0.819 61.381 62.300 -0.166 0.000 0.859 210 V CB 1.375 33.089 31.823 -0.183 0.000 0.988 210 V HN 0.734 nan 8.190 nan 0.000 0.431 211 N N 2.831 121.467 118.700 -0.107 0.000 2.314 211 N HA 0.371 5.111 4.740 0.000 0.000 0.294 211 N C -1.558 173.922 175.510 -0.051 0.000 1.029 211 N CA -0.457 52.550 53.050 -0.073 0.000 0.845 211 N CB 1.832 40.274 38.487 -0.074 0.000 1.321 211 N HN 0.899 nan 8.380 nan 0.000 0.481 212 H N 2.894 121.884 119.070 -0.135 0.000 2.953 212 H HA 0.220 4.776 4.556 0.000 0.000 0.290 212 H C 0.653 175.934 175.328 -0.078 0.000 1.113 212 H CA -0.487 55.480 56.048 -0.135 0.000 1.454 212 H CB 0.947 30.617 29.762 -0.154 0.000 1.525 212 H HN 0.528 nan 8.280 nan 0.000 0.505 213 K N 3.987 124.189 120.400 -0.329 0.000 2.148 213 K HA -0.010 4.310 4.320 0.000 0.000 0.204 213 K C -1.040 175.396 176.600 -0.272 0.000 1.050 213 K CA 0.963 57.110 56.287 -0.233 0.000 0.942 213 K CB -0.503 31.887 32.500 -0.182 0.000 0.724 213 K HN 0.488 nan 8.250 nan 0.000 0.446 214 P HA -0.094 nan 4.420 nan 0.000 0.221 214 P C 0.608 177.860 177.300 -0.080 0.000 1.145 214 P CA 1.304 64.221 63.100 -0.306 0.000 0.795 214 P CB 0.091 31.549 31.700 -0.403 0.000 0.775 215 S N -3.140 112.572 115.700 0.021 0.000 2.749 215 S HA 0.154 4.624 4.470 0.000 0.000 0.246 215 S C 0.337 174.984 174.600 0.077 0.000 1.023 215 S CA -0.561 57.726 58.200 0.144 0.000 1.012 215 S CB -1.009 62.372 63.200 0.303 0.000 0.942 215 S HN -0.077 nan 8.310 nan 0.000 0.531 216 N N 1.755 120.465 118.700 0.018 0.000 2.698 216 N HA -0.124 4.616 4.740 0.000 0.000 0.258 216 N C -1.013 174.508 175.510 0.018 0.000 0.978 216 N CA 1.292 54.343 53.050 0.003 0.000 0.777 216 N CB -1.518 36.969 38.487 -0.001 0.000 0.907 216 N HN 0.537 nan 8.380 nan 0.000 0.543 217 T N 1.353 115.930 114.554 0.039 0.000 2.772 217 T HA 0.281 4.631 4.350 0.000 0.000 0.288 217 T C 0.304 174.999 174.700 -0.008 0.000 0.994 217 T CA -0.494 61.620 62.100 0.023 0.000 0.951 217 T CB 1.569 70.462 68.868 0.041 0.000 0.933 217 T HN -0.062 nan 8.240 nan 0.000 0.447 218 K N 3.467 123.851 120.400 -0.028 0.000 2.450 218 K HA 0.596 4.916 4.320 0.000 0.000 0.257 218 K C -1.217 175.349 176.600 -0.056 0.000 0.953 218 K CA -0.546 55.713 56.287 -0.046 0.000 0.844 218 K CB 2.115 34.591 32.500 -0.040 0.000 1.103 218 K HN 0.338 nan 8.250 nan 0.000 0.429 219 V N 3.184 123.051 119.914 -0.079 0.000 2.588 219 V HA 0.321 4.442 4.120 0.000 0.000 0.304 219 V C -0.629 175.405 176.094 -0.101 0.000 1.042 219 V CA -0.935 61.312 62.300 -0.088 0.000 0.877 219 V CB 2.193 33.951 31.823 -0.109 0.000 0.996 219 V HN 0.613 nan 8.190 nan 0.000 0.425 220 D N 3.605 123.956 120.400 -0.082 0.000 2.256 220 D HA 0.615 5.255 4.640 0.000 0.000 0.246 220 D C -0.624 175.635 176.300 -0.068 0.000 1.042 220 D CA -0.579 53.371 54.000 -0.083 0.000 0.841 220 D CB 2.626 43.392 40.800 -0.057 0.000 1.223 220 D HN 0.373 nan 8.370 nan 0.000 0.470 221 K N 0.709 121.064 120.400 -0.076 0.000 2.581 221 K HA 0.508 4.828 4.320 0.000 0.000 0.249 221 K C -0.862 175.747 176.600 0.014 0.000 0.966 221 K CA -0.536 55.731 56.287 -0.034 0.000 0.811 221 K CB 1.151 33.621 32.500 -0.051 0.000 1.223 221 K HN 0.402 nan 8.250 nan 0.000 0.438 222 R N 2.641 123.177 120.500 0.061 0.000 2.297 222 R HA 0.644 4.984 4.340 0.000 0.000 0.308 222 R C -0.163 176.232 176.300 0.159 0.000 1.029 222 R CA -0.339 55.834 56.100 0.122 0.000 0.929 222 R CB 0.493 30.851 30.300 0.096 0.000 1.046 222 R HN 0.477 nan 8.270 nan 0.000 0.461 223 V N 0.000 120.060 119.914 0.244 0.000 2.409 223 V HA 0.000 4.120 4.120 0.000 0.000 0.244 223 V CA 0.000 62.436 62.300 0.226 0.000 1.235 223 V CB 0.000 31.998 31.823 0.293 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556