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 1u8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXGAAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.944 124.532 120.570 0.032 0.000 2.353 2 I HA 0.345 4.515 4.170 0.001 0.000 0.293 2 I C 0.293 176.459 176.117 0.082 0.000 0.992 2 I CA -0.356 60.983 61.300 0.064 0.000 1.268 2 I CB 1.888 39.850 38.000 -0.064 0.000 1.387 2 I HN 0.665 nan 8.210 nan 0.000 0.478 3 T N 4.267 118.898 114.554 0.128 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.859 173.946 174.700 0.174 0.000 1.073 3 T CA -0.811 61.362 62.100 0.121 0.000 0.999 3 T CB 1.998 70.918 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.106 122.424 121.223 0.160 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.458 176.488 176.870 0.127 0.000 1.006 4 L CA -0.772 54.169 54.840 0.170 0.000 0.818 4 L CB 2.434 44.574 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.194 121.661 120.400 0.111 0.000 2.553 5 K HA 0.548 4.868 4.320 0.001 0.000 0.250 5 K C -1.438 175.228 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.748 34.299 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.190 121.472 120.200 0.137 0.000 2.301 6 E HA 0.321 4.671 4.350 0.001 0.000 0.275 6 E C -0.890 175.807 176.600 0.163 0.000 1.030 6 E CA -0.283 56.239 56.400 0.205 0.000 0.852 6 E CB 1.627 31.495 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.475 116.275 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.067 174.573 174.600 0.067 0.000 1.124 7 S CA -0.323 57.934 58.200 0.095 0.000 0.869 7 S CB 2.113 65.353 63.200 0.066 0.000 1.105 7 S HN 0.805 nan 8.310 nan 0.000 0.472 8 G N 0.611 109.427 108.800 0.027 0.000 2.327 8 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 8 G HA3 0.491 4.452 3.960 0.001 0.000 0.291 8 G C -3.516 171.375 174.900 -0.016 0.000 1.290 8 G CA -0.591 44.500 45.100 -0.014 0.000 0.857 8 G HN 0.771 nan 8.290 nan 0.000 0.520 9 P HA 0.332 nan 4.420 nan 0.000 0.280 9 P C -2.003 175.294 177.300 -0.006 0.000 1.244 9 P CA -1.309 61.781 63.100 -0.016 0.000 0.784 9 P CB 1.682 33.368 31.700 -0.024 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.320 177.300 0.057 0.000 1.161 10 P CA 0.764 63.883 63.100 0.033 0.000 0.788 10 P CB 0.462 32.179 31.700 0.028 0.000 0.822 11 L N -0.419 120.842 121.223 0.063 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.349 176.563 176.870 0.070 0.000 0.993 11 L CA -0.769 54.137 54.840 0.109 0.000 0.819 11 L CB 2.437 44.595 42.059 0.165 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.309 122.262 119.914 0.066 0.000 2.971 12 V HA 0.502 4.622 4.120 0.001 0.000 0.309 12 V C -0.533 175.570 176.094 0.016 0.000 1.130 12 V CA -1.175 61.137 62.300 0.020 0.000 0.964 12 V CB 2.597 34.408 31.823 -0.020 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.215 123.611 120.400 -0.006 0.000 2.118 13 K HA 0.508 4.829 4.320 0.001 0.000 0.267 13 K C -2.687 173.893 176.600 -0.032 0.000 0.991 13 K CA -1.700 54.571 56.287 -0.026 0.000 0.916 13 K CB 1.136 33.617 32.500 -0.032 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.150 nan 4.420 nan 0.000 0.266 14 P C 0.248 177.527 177.300 -0.035 0.000 1.193 14 P CA 0.986 64.064 63.100 -0.037 0.000 0.770 14 P CB 0.388 32.062 31.700 -0.044 0.000 0.836 15 T N -1.982 112.552 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.437 175.115 174.700 -0.037 0.000 1.919 15 T CA 1.120 63.200 62.100 -0.033 0.000 2.973 15 T CB -2.194 66.656 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.319 121.096 119.800 -0.038 0.000 2.500 16 Q HA 0.533 4.874 4.340 0.001 0.000 0.215 16 Q C -0.027 175.941 176.000 -0.054 0.000 1.062 16 Q CA 0.140 55.918 55.803 -0.042 0.000 0.996 16 Q CB 0.509 29.224 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.530 116.048 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.976 173.668 174.700 -0.095 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.539 69.367 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.787 124.931 121.223 -0.132 0.000 2.305 18 L HA 0.615 4.956 4.340 0.001 0.000 0.284 18 L C -0.406 176.338 176.870 -0.210 0.000 1.013 18 L CA 0.083 54.816 54.840 -0.178 0.000 0.819 18 L CB 1.473 43.387 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.619 121.062 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.941 4.350 0.001 0.000 0.283 19 T C -0.452 174.131 174.700 -0.195 0.000 0.992 19 T CA -0.270 61.724 62.100 -0.178 0.000 0.954 19 T CB 0.715 69.519 68.868 -0.106 0.000 0.934 19 T HN 0.443 nan 8.240 nan 0.000 0.440 20 L N 2.908 123.964 121.223 -0.279 0.000 2.346 20 L HA 0.607 4.948 4.340 0.001 0.000 0.276 20 L C 0.115 176.964 176.870 -0.034 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.098 43.789 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.902 115.555 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.848 174.085 174.700 0.388 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.569 70.509 68.868 0.120 0.000 0.950 21 T HN 0.608 nan 8.240 nan 0.000 0.441 22 c N 3.974 122.807 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.093 174.280 174.090 0.161 0.000 1.270 22 c CA -0.396 56.052 56.329 0.198 0.000 1.559 22 c CB -1.140 41.361 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.678 121.427 115.700 0.083 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.663 173.928 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.874 64.026 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.385 119.496 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.462 4.527 0.001 0.000 0.324 24 F C -0.194 175.458 175.800 -0.247 0.000 1.077 24 F CA -1.133 56.772 58.000 -0.159 0.000 0.965 24 F CB 1.093 39.970 39.000 -0.204 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.394 114.343 115.700 0.061 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.020 174.646 174.600 0.043 0.000 1.148 25 S CA -0.420 57.766 58.200 -0.025 0.000 0.833 25 S CB 1.128 64.313 63.200 -0.026 0.000 1.130 25 S HN 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.052 108.875 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.893 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.893 3.960 0.001 0.000 0.236 26 G C -0.173 174.851 174.900 0.206 0.000 0.987 26 G CA 0.473 45.638 45.100 0.108 0.000 0.635 26 G HN 2.006 nan 8.290 nan 0.000 0.520 27 F N -1.033 118.971 119.950 0.090 0.000 2.741 27 F HA 0.855 5.382 4.527 0.001 0.000 0.313 27 F C -0.575 175.346 175.800 0.203 0.000 1.153 27 F CA -0.851 57.194 58.000 0.076 0.000 0.931 27 F CB 1.192 40.172 39.000 -0.032 0.000 1.335 27 F HN 0.393 nan 8.300 nan 0.000 0.460 28 S N 0.821 116.717 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.440 174.379 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.253 0.000 0.995 28 S CB 1.552 64.855 63.200 0.172 0.000 1.058 28 S HN 0.790 nan 8.310 nan 0.000 0.488 29 L N 4.240 125.669 121.223 0.344 0.000 2.660 29 L HA 0.276 4.616 4.340 0.001 0.000 0.238 29 L C 1.652 178.637 176.870 0.191 0.000 1.161 29 L CA 0.903 55.911 54.840 0.282 0.000 0.937 29 L CB -0.794 41.445 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.931 111.877 115.700 0.181 0.000 2.559 30 S HA 0.194 4.664 4.470 0.001 0.000 0.226 30 S C 0.430 175.122 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.114 63.384 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.106 122.613 120.400 0.179 0.000 2.362 31 D HA 0.210 4.850 4.640 0.001 0.000 0.242 31 D C -0.314 176.085 176.300 0.165 0.000 1.132 31 D CA -0.408 53.703 54.000 0.185 0.000 0.907 31 D CB 0.231 41.154 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.171 121.161 119.950 0.066 0.000 2.602 32 F HA 0.226 4.753 4.527 0.001 0.000 0.385 32 F C 1.641 177.462 175.800 0.036 0.000 1.063 32 F CA 0.668 58.695 58.000 0.045 0.000 1.233 32 F CB -0.005 39.013 39.000 0.030 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.976 112.223 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 33 G C 0.297 175.043 174.900 -0.257 0.000 0.986 33 G CA 0.359 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.265 119.548 119.914 -0.169 0.000 3.376 34 V HA 0.664 4.784 4.120 0.001 0.000 0.303 34 V C 1.189 177.165 176.094 -0.196 0.000 1.100 34 V CA 0.897 63.075 62.300 -0.204 0.000 1.126 34 V CB 1.363 33.103 31.823 -0.139 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.011 108.517 108.800 -0.454 0.000 2.451 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 35 G C -2.480 172.127 174.900 -0.488 0.000 1.427 35 G CA -0.758 44.120 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.433 120.667 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.706 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.627 57.345 -0.205 0.000 1.233 36 W CB 2.365 31.746 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.499 124.201 120.570 0.220 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.208 176.107 176.117 0.330 0.000 1.128 37 I CA -1.122 60.321 61.300 0.239 0.000 1.031 37 I CB 1.942 40.130 38.000 0.313 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.013 124.608 120.500 0.158 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.383 174.943 176.300 0.043 0.000 1.020 38 R CA -0.811 55.217 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.972 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.831 121.604 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.718 4.340 0.001 0.000 0.245 39 Q C -2.607 173.393 176.000 -0.000 0.000 0.902 39 Q CA -1.944 53.907 55.803 0.079 0.000 0.767 39 Q CB 2.335 31.246 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.114 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.761 177.300 0.045 0.000 1.209 40 P CA -0.980 62.128 63.100 0.014 0.000 0.776 40 P CB -0.105 31.609 31.700 0.023 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.326 177.300 0.066 0.000 1.182 41 P CA 1.181 64.323 63.100 0.070 0.000 0.761 41 P CB -0.075 31.677 31.700 0.088 0.000 0.795 42 G N 2.184 111.023 108.800 0.065 0.000 2.189 42 G HA2 -0.261 3.699 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.699 3.960 0.001 0.000 0.267 42 G C 0.343 175.274 174.900 0.052 0.000 0.975 42 G CA 0.359 45.494 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.153 120.586 120.400 0.055 0.000 2.416 43 K HA 0.771 5.092 4.320 0.001 0.000 0.244 43 K C 0.797 177.433 176.600 0.059 0.000 1.044 43 K CA -0.183 56.135 56.287 0.052 0.000 0.972 43 K CB 1.136 33.665 32.500 0.049 0.000 1.286 43 K HN 0.401 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.612 122.820 0.058 0.000 2.296 44 A HA 0.359 4.679 4.320 0.001 0.000 0.264 44 A C 0.002 177.641 177.584 0.092 0.000 1.097 44 A CA -0.466 51.609 52.037 0.063 0.000 0.811 44 A CB -0.013 19.021 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.763 121.223 0.106 0.000 2.417 45 L HA 0.339 4.680 4.340 0.001 0.000 0.268 45 L C 0.622 177.597 176.870 0.175 0.000 1.158 45 L CA 0.178 55.117 54.840 0.166 0.000 0.819 45 L CB 0.608 42.776 42.059 0.182 0.000 1.112 45 L HN 0.848 nan 8.230 nan 0.000 0.458 46 E N 2.224 122.543 120.200 0.198 0.000 2.241 46 E HA 0.131 4.482 4.350 0.001 0.000 0.263 46 E C -1.575 175.184 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.179 30.957 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.252 127.618 121.300 0.110 0.000 2.216 47 W HA 0.191 4.851 4.660 0.001 0.000 0.326 47 W C -0.271 176.320 176.519 0.120 0.000 1.319 47 W CA 0.020 57.431 57.345 0.109 0.000 1.213 47 W CB 0.612 30.120 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.303 125.197 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.810 177.181 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.901 54.840 -0.435 0.000 0.847 48 L CB -0.551 41.429 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.257 121.785 122.820 -1.297 0.000 2.522 49 A HA 0.674 4.995 4.320 0.001 0.000 0.291 49 A C -1.968 175.222 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 0.000 0.643 49 A CB 1.471 20.262 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.035 120.332 120.570 -0.337 0.000 2.918 50 I HA 0.768 4.939 4.170 0.001 0.000 0.301 50 I C -1.933 174.001 176.117 -0.305 0.000 1.312 50 I CA -0.913 60.240 61.300 -0.245 0.000 1.007 50 I CB 1.855 39.794 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.212 125.552 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.629 174.228 176.117 -0.434 0.000 1.100 51 I CA -0.399 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.802 39.745 38.000 -0.095 0.000 1.239 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.548 123.808 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.599 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.110 57.937 58.100 -0.089 0.000 1.192 52 Y CB 1.674 40.066 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.621 115.147 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.020 175.671 174.600 0.085 0.000 1.016 53 S CA 1.589 59.843 58.200 0.089 0.000 0.974 53 S CB -0.517 62.729 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.315 120.758 120.400 0.071 0.000 2.336 54 D HA 0.066 4.707 4.640 0.001 0.000 0.229 54 D C 0.390 176.730 176.300 0.067 0.000 1.061 54 D CA 0.631 54.664 54.000 0.055 0.000 0.875 54 D CB -0.821 39.987 40.800 0.014 0.000 0.904 54 D HN 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.763 119.694 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.860 175.498 176.300 0.096 0.000 1.140 55 D CA 0.992 55.047 54.000 0.091 0.000 0.937 55 D CB -1.212 39.631 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.485 120.961 120.400 0.126 0.000 2.382 56 D HA 0.396 5.037 4.640 0.001 0.000 0.245 56 D C -0.259 176.145 176.300 0.173 0.000 1.120 56 D CA 0.361 54.432 54.000 0.119 0.000 0.890 56 D CB 0.638 41.468 40.800 0.049 0.000 1.201 56 D HN 0.212 nan 8.370 nan 0.000 0.433 57 K N 2.562 123.010 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.554 175.977 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.987 34.399 32.500 -0.147 0.000 1.227 57 K HN 0.258 nan 8.250 nan 0.000 0.430 58 R N 1.818 122.168 120.500 -0.250 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.395 174.773 176.300 -0.221 0.000 1.001 58 R CA -0.847 55.223 56.100 -0.050 0.000 0.896 58 R CB 1.273 31.723 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.834 119.602 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.707 176.777 175.900 0.285 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.122 0.000 1.039 59 Y CB 2.044 40.536 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.703 118.635 115.700 0.388 0.000 2.546 60 S HA 0.049 4.519 4.470 0.001 0.000 0.290 60 S C -1.886 172.878 174.600 0.273 0.000 1.290 60 S CA -0.784 57.661 58.200 0.409 0.000 1.069 60 S CB 0.623 63.980 63.200 0.261 0.000 0.846 60 S HN 0.476 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.678 179.040 177.300 0.103 0.000 1.150 61 P CA 0.989 64.178 63.100 0.148 0.000 0.832 61 P CB -0.016 31.758 31.700 0.123 0.000 0.787 62 S N -1.204 114.560 115.700 0.107 0.000 2.442 62 S HA -0.069 4.402 4.470 0.001 0.000 0.236 62 S C 1.365 175.999 174.600 0.057 0.000 1.007 62 S CA 0.973 59.219 58.200 0.076 0.000 0.965 62 S CB -0.572 62.678 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.564 122.825 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.775 178.630 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.684 40.399 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.168 119.861 118.700 -0.011 0.000 2.049 64 N HA -0.296 4.444 4.740 0.001 0.000 0.198 64 N C 1.578 176.962 175.510 -0.210 0.000 1.030 64 N CA 2.784 55.768 53.050 -0.110 0.000 0.870 64 N CB 0.344 38.817 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.835 112.648 114.554 -0.118 0.000 2.929 65 T HA -0.047 4.304 4.350 0.001 0.000 0.271 65 T C 1.694 176.316 174.700 -0.130 0.000 1.085 65 T CA 0.909 62.939 62.100 -0.118 0.000 1.125 65 T CB -0.212 68.616 68.868 -0.067 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 R N -0.025 120.401 120.500 -0.123 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.015 176.229 176.300 -0.142 0.000 0.897 66 R CA -0.088 55.946 56.100 -0.110 0.000 1.056 66 R CB 0.260 30.518 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.585 121.682 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.803 4.340 0.001 0.000 0.278 67 L C -0.356 176.340 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.165 54.840 -0.200 0.000 0.811 67 L CB 2.181 44.196 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.503 118.017 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.731 174.082 174.700 0.189 0.000 0.993 68 T CA -0.315 61.824 62.100 0.064 0.000 0.975 68 T CB 1.980 70.847 68.868 -0.003 0.000 0.981 68 T HN 0.411 nan 8.240 nan 0.000 0.439 69 I N 2.374 123.144 120.570 0.333 0.000 2.530 69 I HA 0.776 4.947 4.170 0.001 0.000 0.297 69 I C -0.573 175.620 176.117 0.127 0.000 1.011 69 I CA -0.163 61.232 61.300 0.159 0.000 1.107 69 I CB 1.962 40.008 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.868 120.491 114.554 0.114 0.000 2.843 70 T HA 0.499 4.849 4.350 0.001 0.000 0.302 70 T C -1.631 173.137 174.700 0.113 0.000 1.232 70 T CA -0.743 61.417 62.100 0.099 0.000 1.009 70 T CB 1.463 70.379 68.868 0.080 0.000 1.254 70 T HN 0.748 nan 8.240 nan 0.000 0.504 71 K N 1.430 121.890 120.400 0.101 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.474 175.182 176.600 0.093 0.000 0.973 71 K CA -0.947 55.412 56.287 0.121 0.000 0.828 71 K CB 2.064 34.645 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.116 122.568 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.028 176.345 176.300 0.029 0.000 1.190 72 D CA -0.359 53.666 54.000 0.042 0.000 0.910 72 D CB 1.507 42.314 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.705 115.293 114.554 0.057 0.000 2.699 73 T HA -0.133 4.217 4.350 0.001 0.000 0.268 73 T C 1.815 176.521 174.700 0.010 0.000 1.036 73 T CA 1.274 63.415 62.100 0.069 0.000 1.147 73 T CB 0.138 69.054 68.868 0.081 0.000 0.862 73 T HN 0.251 nan 8.240 nan 0.000 0.446 74 S N 0.794 116.490 115.700 -0.006 0.000 2.453 74 S HA 0.048 4.518 4.470 0.001 0.000 0.231 74 S C 1.741 176.297 174.600 -0.073 0.000 1.005 74 S CA 0.662 58.845 58.200 -0.029 0.000 0.949 74 S CB -0.055 63.135 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.872 121.214 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.428 175.994 176.600 -0.297 0.000 1.023 75 K CA -0.116 56.082 56.287 -0.148 0.000 1.103 75 K CB -0.001 32.435 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.404 120.873 118.700 -0.386 0.000 2.714 76 N HA -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.223 173.562 175.510 -1.207 0.000 1.024 76 N CA 0.507 52.969 53.050 -0.981 0.000 0.726 76 N CB -0.652 37.193 38.487 -1.071 0.000 0.908 76 N HN 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.502 119.026 119.800 -0.453 0.000 2.421 77 Q HA 0.751 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.982 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.010 31.701 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.578 121.656 119.914 0.273 0.000 2.638 78 V HA 0.494 4.614 4.120 0.001 0.000 0.306 78 V C -0.840 175.470 176.094 0.361 0.000 1.052 78 V CA -0.683 61.800 62.300 0.305 0.000 0.885 78 V CB 2.073 34.076 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.613 125.691 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.678 175.474 176.094 0.097 0.000 1.038 79 V CA -0.687 61.728 62.300 0.191 0.000 0.887 79 V CB 1.893 33.766 31.823 0.083 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.801 126.926 121.223 -0.163 0.000 2.349 80 L HA 0.763 5.104 4.340 0.001 0.000 0.278 80 L C -0.699 175.959 176.870 -0.353 0.000 0.996 80 L CA 0.014 54.612 54.840 -0.403 0.000 0.825 80 L CB 1.823 43.173 42.059 -1.181 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.361 125.148 119.914 -0.211 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.473 175.515 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.891 33.650 31.823 -0.106 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.444 82 V N 0.813 120.702 119.914 -0.041 0.000 3.216 82 V HA 0.871 4.992 4.120 0.001 0.000 0.273 82 V C -0.791 175.292 176.094 -0.020 0.000 1.664 82 V CA -0.111 62.172 62.300 -0.029 0.000 1.021 82 V CB 1.438 33.239 31.823 -0.036 0.000 1.250 82 V HN 1.291 nan 8.190 nan 0.000 0.463 83 S N 1.023 116.720 115.700 -0.006 0.000 2.704 83 S HA 0.854 5.325 4.470 0.001 0.000 0.296 83 S C -2.393 172.208 174.600 0.002 0.000 1.138 83 S CA -1.086 57.108 58.200 -0.009 0.000 0.875 83 S CB 1.925 65.120 63.200 -0.008 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.500 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.018 0.000 1.150 84 P CA 1.757 64.854 63.100 -0.005 0.000 0.843 84 P CB -0.392 31.289 31.700 -0.030 0.000 0.787 85 V N -3.283 116.641 119.914 0.018 0.000 3.026 85 V HA -0.138 3.983 4.120 0.001 0.000 0.265 85 V C 1.253 177.379 176.094 0.053 0.000 1.121 85 V CA 1.811 64.129 62.300 0.030 0.000 1.142 85 V CB -1.392 30.446 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.279 121.721 120.400 0.070 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.310 177.720 176.300 0.184 0.000 1.029 86 D CA 1.050 55.129 54.000 0.131 0.000 0.879 86 D CB 0.166 41.039 40.800 0.122 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.514 114.115 114.554 0.124 0.000 2.834 87 T HA 0.485 4.836 4.350 0.001 0.000 0.298 87 T C -0.102 174.669 174.700 0.117 0.000 0.966 87 T CA -0.358 61.831 62.100 0.148 0.000 1.141 87 T CB 1.158 70.098 68.868 0.119 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.358 126.261 122.820 0.139 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.209 177.351 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.986 52.037 -0.036 0.000 0.651 88 A CB 0.750 19.568 19.000 -0.303 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.380 115.839 114.554 -0.160 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.285 173.129 174.700 -0.476 0.000 0.954 89 T CA 0.619 62.574 62.100 -0.243 0.000 1.045 89 T CB -0.134 68.535 68.868 -0.330 0.000 0.917 89 T HN 0.319 nan 8.240 nan 0.000 0.484 90 Y N 2.853 122.997 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 90 Y C -0.288 175.589 175.900 -0.039 0.000 0.992 90 Y CA -1.123 56.954 58.100 -0.039 0.000 1.121 90 Y CB 0.719 39.232 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.335 122.526 119.950 0.402 0.000 2.508 91 F HA 0.617 5.144 4.527 0.001 0.000 0.325 91 F C 0.067 175.836 175.800 -0.052 0.000 1.090 91 F CA -1.182 56.969 58.000 0.252 0.000 0.945 91 F CB 1.121 40.344 39.000 0.371 0.000 1.156 91 F HN 0.488 nan 8.300 nan 0.000 0.463 92 c N 0.981 119.429 118.600 -0.253 0.000 2.399 92 c HA 1.020 5.591 4.570 0.001 0.000 0.348 92 c C -0.233 173.535 174.090 -0.537 0.000 1.183 92 c CA -0.737 55.081 56.329 -0.852 0.000 2.023 92 c CB 0.637 42.328 42.510 -1.365 0.000 2.361 92 c HN 1.146 nan 8.230 nan 0.000 0.521 93 A N 0.578 123.007 122.820 -0.651 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.129 176.155 177.584 -0.499 0.000 1.071 93 A CA -0.345 51.292 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.015 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.518 120.285 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.115 4.556 0.001 0.000 0.339 94 H C -0.479 174.578 175.328 -0.451 0.000 1.109 94 H CA -0.021 55.692 56.048 -0.559 0.000 1.352 94 H CB 0.802 30.193 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.637 124.525 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.590 175.162 176.300 -0.913 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.170 31.209 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.156 121.349 120.500 -0.512 0.000 2.694 96 R HA 0.213 4.554 4.340 0.001 0.000 0.268 96 R C 0.298 176.475 176.300 -0.204 0.000 1.061 96 R CA 0.711 56.648 56.100 -0.273 0.000 1.133 96 R CB 0.888 31.156 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.222 110.940 108.800 -0.136 0.000 2.511 97 G HA2 0.427 4.388 3.960 0.001 0.000 0.316 97 G HA3 0.427 4.388 3.960 0.001 0.000 0.316 97 G C -2.477 172.410 174.900 -0.021 0.000 1.210 97 G CA -1.411 43.610 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.700 178.090 177.300 0.150 0.000 1.200 98 P CA 0.055 63.219 63.100 0.106 0.000 0.772 98 P CB 0.563 32.368 31.700 0.174 0.000 0.855 99 T N 1.692 116.302 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.619 175.366 174.700 0.078 0.000 1.172 99 T CA 0.633 62.782 62.100 0.080 0.000 1.018 99 T CB -0.689 68.208 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.824 122.469 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.929 177.327 176.300 0.163 0.000 1.267 100 M CA -0.946 54.336 55.300 -0.031 0.000 1.125 100 M CB 0.856 33.335 32.600 -0.201 0.000 1.527 100 M HN 0.146 nan 8.290 nan 0.000 0.447 101 D N 2.253 122.708 120.400 0.091 0.000 2.249 101 D HA 0.019 4.659 4.640 0.001 0.000 0.205 101 D C 0.139 176.568 176.300 0.215 0.000 0.962 101 D CA 0.597 54.693 54.000 0.159 0.000 0.860 101 D CB 0.383 41.245 40.800 0.104 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.505 102 V N 0.088 120.115 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.307 174.899 176.094 0.186 0.000 1.065 102 V CA -1.064 61.359 62.300 0.205 0.000 0.894 102 V CB 1.803 33.656 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.523 122.806 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.662 177.202 176.519 0.035 0.000 1.071 103 W CA -0.534 56.795 57.345 -0.026 0.000 1.206 103 W CB 1.695 31.091 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.279 109.260 108.800 0.301 0.000 2.528 104 G HA2 0.275 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.275 4.236 3.960 0.001 0.000 0.289 104 G C 0.589 175.717 174.900 0.380 0.000 1.192 104 G CA -0.472 44.784 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.282 119.688 119.800 0.284 0.000 2.234 105 Q HA 0.225 4.565 4.340 0.001 0.000 0.206 105 Q C 1.052 177.292 176.000 0.399 0.000 0.980 105 Q CA 0.780 56.758 55.803 0.293 0.000 0.869 105 Q CB -0.233 28.612 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.041 110.030 108.800 0.314 0.000 2.784 106 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 106 G C -1.391 173.494 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.757 45.100 -0.032 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.375 121.927 120.570 -0.030 0.000 2.436 107 I HA 0.613 4.784 4.170 0.001 0.000 0.289 107 I C 0.354 176.500 176.117 0.049 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.729 39.794 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.769 121.346 114.554 0.039 0.000 2.761 108 T HA 0.358 4.709 4.350 0.001 0.000 0.296 108 T C -0.301 174.458 174.700 0.098 0.000 0.934 108 T CA -0.250 61.886 62.100 0.062 0.000 1.091 108 T CB 0.834 69.728 68.868 0.042 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.144 124.153 119.914 0.159 0.000 2.487 109 V HA 0.454 4.575 4.120 0.001 0.000 0.298 109 V C 0.216 176.404 176.094 0.157 0.000 1.028 109 V CA -0.838 61.542 62.300 0.133 0.000 0.860 109 V CB 2.083 33.955 31.823 0.082 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.099 120.740 114.554 0.144 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.249 174.546 174.700 0.157 0.000 0.987 110 T CA -0.164 62.046 62.100 0.184 0.000 0.966 110 T CB 0.999 70.024 68.868 0.262 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.056 123.695 120.570 0.116 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.165 176.294 176.117 0.020 0.000 1.012 111 I CA -0.342 60.995 61.300 0.061 0.000 1.195 111 I CB 1.197 39.218 38.000 0.035 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 3.030 118.723 115.700 -0.012 0.000 2.537 112 S HA 0.264 4.734 4.470 0.001 0.000 0.271 112 S C 0.464 174.946 174.600 -0.197 0.000 1.148 112 S CA -0.510 57.597 58.200 -0.155 0.000 0.868 112 S CB 1.720 64.737 63.200 -0.305 0.000 1.115 112 S HN 0.634 nan 8.310 nan 0.000 0.461 113 S N 1.822 117.393 115.700 -0.215 0.000 2.631 113 S HA 0.179 4.650 4.470 0.001 0.000 0.217 113 S C 0.661 175.114 174.600 -0.245 0.000 0.958 113 S CA -0.132 57.964 58.200 -0.174 0.000 0.920 113 S CB -0.358 62.767 63.200 -0.126 0.000 0.776 113 S HN 0.651 nan 8.310 nan 0.000 0.517 114 T N 3.262 117.510 114.554 -0.510 0.000 2.919 114 T HA 0.324 4.675 4.350 0.001 0.000 0.302 114 T C 0.271 174.755 174.700 -0.360 0.000 1.031 114 T CA 0.057 61.811 62.100 -0.577 0.000 1.127 114 T CB 0.982 69.225 68.868 -1.041 0.000 0.952 114 T HN 0.296 nan 8.240 nan 0.000 0.540 115 S N 1.739 117.359 115.700 -0.133 0.000 2.672 115 S HA 0.324 4.795 4.470 0.001 0.000 0.276 115 S C 0.524 175.247 174.600 0.204 0.000 1.207 115 S CA -0.814 57.414 58.200 0.046 0.000 1.002 115 S CB 0.830 64.053 63.200 0.039 0.000 0.998 115 S HN 0.751 nan 8.310 nan 0.000 0.542 116 T N 2.921 117.643 114.554 0.280 0.000 2.923 116 T HA 0.118 4.469 4.350 0.001 0.000 0.304 116 T C 0.038 174.904 174.700 0.277 0.000 1.044 116 T CA 0.677 62.981 62.100 0.339 0.000 1.141 116 T CB -0.176 68.824 68.868 0.220 0.000 1.023 116 T HN 0.513 nan 8.240 nan 0.000 0.533 117 K N 1.416 122.025 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.123 176.601 176.600 0.207 0.000 0.942 117 K CA -0.713 55.716 56.287 0.237 0.000 0.818 117 K CB 1.413 34.017 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.606 112.502 108.800 0.159 0.000 2.503 118 G HA2 0.357 4.317 3.960 0.001 0.000 0.257 118 G HA3 0.357 4.317 3.960 0.001 0.000 0.257 118 G C -2.357 172.545 174.900 0.004 0.000 1.214 118 G CA -1.007 44.142 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.367 176.878 177.300 -0.091 0.000 1.237 119 P CA -0.315 62.770 63.100 -0.023 0.000 0.793 119 P CB 1.374 33.012 31.700 -0.103 0.000 0.977 120 S N 0.382 115.998 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.122 174.112 174.600 -0.609 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.372 0.000 1.070 120 S CB 0.788 63.769 63.200 -0.366 0.000 1.004 120 S HN 0.213 nan 8.310 nan 0.000 0.493 121 V N 4.397 123.913 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.944 174.799 176.094 -0.584 0.000 1.020 121 V CA -0.514 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.531 32.206 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.602 125.578 119.950 0.045 0.000 2.561 122 F HA 0.661 5.189 4.527 0.001 0.000 0.321 122 F C -2.176 173.664 175.800 0.066 0.000 1.065 122 F CA -2.664 55.365 58.000 0.049 0.000 0.934 122 F CB 2.268 41.297 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.286 nan 4.420 nan 0.000 0.278 123 P C -1.186 176.223 177.300 0.181 0.000 1.238 123 P CA -0.215 63.004 63.100 0.197 0.000 0.794 123 P CB 1.613 33.409 31.700 0.160 0.000 0.955 124 L N 2.080 123.408 121.223 0.174 0.000 2.345 124 L HA 0.633 4.974 4.340 0.001 0.000 0.274 124 L C 0.124 177.054 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.443 43.587 42.059 0.140 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.924 127.787 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.199 175.400 177.584 0.026 0.000 1.091 125 A CA -1.242 50.825 52.037 0.050 0.000 0.763 125 A CB 0.888 19.924 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 1.217 124.032 122.820 -0.009 0.000 3.135 134 A HA 0.789 5.110 4.320 0.001 0.000 0.253 134 A C 0.870 178.444 177.584 -0.017 0.000 1.638 134 A CA 0.818 52.849 52.037 -0.010 0.000 1.295 134 A CB -0.923 18.073 19.000 -0.007 0.000 1.106 134 A HN 1.355 nan 8.150 nan 0.000 0.648 135 A N 0.379 123.185 122.820 -0.023 0.000 2.302 135 A HA 0.783 5.104 4.320 0.001 0.000 0.285 135 A C 0.469 178.026 177.584 -0.046 0.000 1.105 135 A CA 0.203 52.218 52.037 -0.037 0.000 0.816 135 A CB 0.623 19.600 19.000 -0.038 0.000 1.067 135 A HN 1.505 nan 8.150 nan 0.000 0.489 136 A N 0.179 122.956 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.183 4.320 0.001 0.000 0.323 136 A C -0.075 177.434 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.959 52.037 -0.082 0.000 0.790 136 A CB 1.336 20.286 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.016 123.769 122.820 -0.112 0.000 2.401 137 A HA 0.837 5.158 4.320 0.001 0.000 0.310 137 A C -0.608 176.893 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.503 52.037 -0.135 0.000 0.746 137 A CB 0.895 19.855 19.000 -0.066 0.000 1.277 137 A HN 1.899 nan 8.150 nan 0.000 0.425 138 L N -0.889 120.216 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.103 176.711 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.252 54.840 -0.116 0.000 0.885 138 L CB 1.500 43.482 42.059 -0.129 0.000 1.502 138 L HN 1.360 nan 8.230 nan 0.000 0.406 139 G N -0.862 108.015 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.501 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.501 3.960 0.001 0.000 0.305 139 G C -2.089 173.103 174.900 0.486 0.000 1.260 139 G CA -0.333 44.991 45.100 0.372 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.211 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.778 173.445 174.090 0.221 0.000 1.186 140 c CA -0.548 55.936 56.329 0.257 0.000 1.474 140 c CB 0.943 43.509 42.510 0.093 0.000 2.020 140 c HN 0.821 nan 8.230 nan 0.000 0.474 141 L N 3.950 125.288 121.223 0.191 0.000 2.294 141 L HA 0.668 5.008 4.340 0.001 0.000 0.283 141 L C -0.644 176.313 176.870 0.146 0.000 1.015 141 L CA 0.119 55.080 54.840 0.201 0.000 0.831 141 L CB 1.089 43.305 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.634 125.632 119.914 0.140 0.000 2.304 142 V HA 0.362 4.482 4.120 0.001 0.000 0.262 142 V C 0.302 176.525 176.094 0.215 0.000 1.061 142 V CA -0.501 61.858 62.300 0.099 0.000 0.872 142 V CB 0.319 32.186 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.011 123.503 120.400 0.152 0.000 2.164 143 K HA 0.397 4.718 4.320 0.001 0.000 0.258 143 K C -0.539 176.167 176.600 0.177 0.000 0.951 143 K CA -0.530 55.876 56.287 0.199 0.000 0.844 143 K CB 0.856 33.522 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.143 122.617 120.400 0.123 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.225 175.146 176.300 0.119 0.000 1.123 144 D CA 1.200 55.244 54.000 0.074 0.000 0.719 144 D CB -1.478 39.373 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.708 118.622 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.960 175.066 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.685 39.934 38.460 -0.351 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.887 122.982 119.950 0.241 0.000 2.672 146 F HA 0.610 5.137 4.527 0.001 0.000 0.311 146 F C -3.000 173.078 175.800 0.463 0.000 1.113 146 F CA -1.857 56.354 58.000 0.352 0.000 0.996 146 F CB 2.425 41.534 39.000 0.182 0.000 1.286 146 F HN 0.451 nan 8.300 nan 0.000 0.441 147 P HA 0.254 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.264 177.300 -0.073 0.000 1.304 147 P CA -0.258 62.348 63.100 -0.823 0.000 0.759 147 P CB 1.192 32.338 31.700 -0.923 0.000 1.385 148 E N 0.180 120.189 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.574 4.350 0.001 0.000 0.259 148 E C -1.708 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.850 55.417 56.400 -0.222 0.000 0.916 148 E CB -0.223 29.218 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.392 nan 4.420 nan 0.000 0.293 149 P C -1.122 176.166 177.300 -0.019 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.669 33.333 31.700 -0.060 0.000 1.288 150 V N -0.461 119.395 119.914 -0.097 0.000 2.962 150 V HA 0.650 4.770 4.120 0.001 0.000 0.313 150 V C -0.763 175.261 176.094 -0.115 0.000 1.099 150 V CA -0.445 61.746 62.300 -0.181 0.000 0.971 150 V CB 2.157 33.657 31.823 -0.538 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.577 117.067 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.952 173.693 174.700 -0.093 0.000 1.008 151 T CA -0.679 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.570 70.398 68.868 -0.066 0.000 0.992 151 T HN 0.643 nan 8.240 nan 0.000 0.454 152 V N 2.633 122.505 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.928 4.120 0.001 0.000 0.308 152 V C -0.090 175.950 176.094 -0.091 0.000 1.062 152 V CA -0.712 61.521 62.300 -0.112 0.000 0.901 152 V CB 1.938 33.715 31.823 -0.076 0.000 1.003 152 V HN 1.318 nan 8.190 nan 0.000 0.425 153 S N 2.519 118.109 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.796 172.622 174.600 -0.303 0.000 1.138 153 S CA -0.820 57.325 58.200 -0.091 0.000 0.855 153 S CB 1.937 65.113 63.200 -0.040 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.756 122.067 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.273 176.263 176.519 0.029 0.000 1.051 154 W CA -0.228 57.141 57.345 0.041 0.000 1.224 154 W CB 0.749 30.248 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.912 120.724 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.786 175.510 0.045 0.000 1.001 155 N CA 1.578 54.687 53.050 0.097 0.000 0.764 155 N CB -1.616 36.934 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.704 112.998 115.700 0.003 0.000 3.350 156 S HA -0.187 4.283 4.470 0.001 0.000 0.341 156 S C 1.427 176.031 174.600 0.005 0.000 1.176 156 S CA 2.029 60.222 58.200 -0.012 0.000 0.972 156 S CB -1.497 61.695 63.200 -0.013 0.000 0.953 156 S HN 1.655 nan 8.310 nan 0.000 0.565 157 G N -0.729 108.090 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.930 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.930 3.960 0.001 0.000 0.212 157 G C 0.702 175.633 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.598 nan 8.290 nan 0.000 0.508 158 A N -0.482 122.372 122.820 0.057 0.000 2.123 158 A HA 0.624 4.945 4.320 0.001 0.000 0.214 158 A C 1.130 178.756 177.584 0.070 0.000 1.152 158 A CA 0.913 52.980 52.037 0.050 0.000 0.728 158 A CB 0.123 19.143 19.000 0.033 0.000 0.814 158 A HN 0.840 nan 8.150 nan 0.000 0.464 159 L N 1.243 122.539 121.223 0.122 0.000 2.265 159 L HA 0.331 4.672 4.340 0.001 0.000 0.289 159 L C 0.928 177.873 176.870 0.125 0.000 1.033 159 L CA 0.368 55.292 54.840 0.139 0.000 0.814 159 L CB 1.637 43.841 42.059 0.242 0.000 1.203 159 L HN 0.476 nan 8.230 nan 0.000 0.423 160 T N -1.969 112.617 114.554 0.053 0.000 3.105 160 T HA 0.052 4.402 4.350 0.001 0.000 0.257 160 T C 0.770 175.444 174.700 -0.043 0.000 0.949 160 T CA 0.280 62.392 62.100 0.021 0.000 0.959 160 T CB 0.113 68.993 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.198 116.872 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.965 4.470 0.001 0.000 0.279 161 S C 1.534 176.048 174.600 -0.143 0.000 1.305 161 S CA 0.311 58.464 58.200 -0.079 0.000 1.058 161 S CB 0.235 63.406 63.200 -0.048 0.000 0.899 161 S HN 1.658 nan 8.310 nan 0.000 0.493 162 G N 1.524 110.195 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 162 G C 0.004 174.629 174.900 -0.458 0.000 0.977 162 G CA -0.006 44.907 45.100 -0.312 0.000 0.652 162 G HN 1.175 nan 8.290 nan 0.000 0.531 163 V N 0.722 120.388 119.914 -0.413 0.000 2.498 163 V HA 0.561 4.682 4.120 0.001 0.000 0.279 163 V C 0.239 176.075 176.094 -0.429 0.000 1.048 163 V CA -0.287 61.788 62.300 -0.374 0.000 0.967 163 V CB 1.277 33.011 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.615 120.597 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.467 174.692 175.328 -0.282 0.000 0.973 164 H CA -0.466 55.412 56.048 -0.284 0.000 1.321 164 H CB 1.561 31.067 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.792 119.288 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.198 174.425 174.700 -0.129 0.000 0.997 165 T CA -0.568 61.539 62.100 0.012 0.000 0.949 165 T CB -0.080 68.844 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.849 124.875 119.950 0.126 0.000 2.406 166 F HA 0.368 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.536 175.800 0.089 0.000 1.153 166 F CA -2.236 55.818 58.000 0.090 0.000 1.218 166 F CB 0.058 39.106 39.000 0.081 0.000 1.215 166 F HN 0.326 nan 8.300 nan 0.000 0.570 167 P HA 0.203 nan 4.420 nan 0.000 0.271 167 P C -0.948 176.473 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.172 0.000 0.776 167 P CB 0.787 32.568 31.700 0.134 0.000 0.881 168 A N 2.961 125.889 122.820 0.179 0.000 2.425 168 A HA 0.431 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.141 177.584 0.214 0.000 1.077 168 A CA -0.328 51.833 52.037 0.206 0.000 0.781 168 A CB -0.052 19.060 19.000 0.186 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.525 120.559 119.914 0.199 0.000 2.667 169 V HA 0.630 4.751 4.120 0.001 0.000 0.308 169 V C -0.043 176.135 176.094 0.140 0.000 1.048 169 V CA -0.976 61.415 62.300 0.153 0.000 0.928 169 V CB 1.472 33.342 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.737 124.984 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.395 177.179 176.870 -0.143 0.000 1.059 170 L CA -0.168 54.536 54.840 -0.227 0.000 0.816 170 L CB 1.160 43.066 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.570 121.278 119.800 -0.154 0.000 2.382 171 Q HA 0.060 4.401 4.340 0.001 0.000 0.229 171 Q C 1.322 177.258 176.000 -0.106 0.000 1.006 171 Q CA 0.151 55.896 55.803 -0.096 0.000 0.916 171 Q CB 0.869 29.562 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.458 115.198 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.285 4.470 0.001 0.000 0.236 172 S C 1.794 176.342 174.600 -0.085 0.000 1.007 172 S CA 1.228 59.386 58.200 -0.070 0.000 0.965 172 S CB -0.377 62.794 63.200 -0.047 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.825 116.471 115.700 -0.090 0.000 2.481 173 S HA 0.322 4.793 4.470 0.001 0.000 0.231 173 S C 1.719 176.229 174.600 -0.150 0.000 0.996 173 S CA 0.726 58.867 58.200 -0.099 0.000 0.942 173 S CB -0.861 62.291 63.200 -0.079 0.000 0.768 173 S HN 1.567 nan 8.310 nan 0.000 0.520 174 G N 0.252 108.938 108.800 -0.190 0.000 2.159 174 G HA2 -0.167 3.794 3.960 0.001 0.000 0.227 174 G HA3 -0.167 3.794 3.960 0.001 0.000 0.227 174 G C -0.197 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.120 45.051 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.233 120.840 121.223 -0.250 0.000 2.330 175 L HA 0.724 5.065 4.340 0.001 0.000 0.271 175 L C 0.433 177.145 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.186 43.196 42.059 -0.082 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.208 120.314 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.055 4.550 0.001 0.000 0.325 176 Y C 0.551 176.155 175.900 -0.493 0.000 1.308 176 Y CA -0.022 57.781 58.100 -0.495 0.000 1.389 176 Y CB 1.739 39.686 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.538 117.217 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.072 172.641 174.600 0.190 0.000 1.149 177 S CA -0.676 57.581 58.200 0.095 0.000 0.888 177 S CB 0.589 63.836 63.200 0.079 0.000 1.110 177 S HN 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.667 123.049 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.623 176.389 176.870 0.237 0.000 1.006 178 L CA -0.514 54.479 54.840 0.254 0.000 0.832 178 L CB 1.514 43.751 42.059 0.296 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.251 116.109 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.458 174.404 174.600 0.436 0.000 1.086 179 S CA -0.371 57.999 58.200 0.284 0.000 0.995 179 S CB 1.565 64.871 63.200 0.176 0.000 1.084 179 S HN 1.146 nan 8.310 nan 0.000 0.507 180 S N 0.890 116.842 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.618 174.285 174.600 0.506 0.000 1.145 180 S CA -0.425 58.061 58.200 0.476 0.000 1.013 180 S CB 0.436 63.924 63.200 0.479 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.367 122.483 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.726 175.196 176.094 -0.286 0.000 1.138 181 V CA -0.714 61.638 62.300 0.087 0.000 1.034 181 V CB 1.586 33.512 31.823 0.172 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.455 120.063 119.914 -0.510 0.000 2.851 182 V HA 0.692 4.812 4.120 0.001 0.000 0.307 182 V C -0.426 175.406 176.094 -0.437 0.000 1.129 182 V CA 0.245 62.181 62.300 -0.608 0.000 0.932 182 V CB 2.347 33.555 31.823 -1.024 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.917 120.278 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.542 174.023 174.700 -0.225 0.000 0.995 183 T CA -0.119 61.844 62.100 -0.228 0.000 1.009 183 T CB 1.288 70.074 68.868 -0.136 0.000 0.955 183 T HN 1.239 nan 8.240 nan 0.000 0.452 184 V N 1.880 121.670 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.096 172.949 176.094 -0.082 0.000 1.190 184 V CA -3.272 58.943 62.300 -0.141 0.000 1.037 184 V CB 1.517 33.235 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.132 nan 4.420 nan 0.000 0.264 185 P C 0.907 178.200 177.300 -0.012 0.000 1.193 185 P CA 0.425 63.516 63.100 -0.016 0.000 0.763 185 P CB 0.919 32.621 31.700 0.003 0.000 0.810 186 S N 2.220 117.911 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.336 4.470 0.001 0.000 0.250 186 S C 1.498 176.102 174.600 0.008 0.000 0.977 186 S CA 1.654 59.847 58.200 -0.012 0.000 0.958 186 S CB -0.702 62.492 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.873 114.838 115.700 0.018 0.000 2.468 187 S HA 0.132 4.603 4.470 0.001 0.000 0.226 187 S C 1.845 176.479 174.600 0.056 0.000 1.051 187 S CA 0.531 58.749 58.200 0.030 0.000 0.943 187 S CB -0.511 62.702 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.192 117.938 115.700 0.077 0.000 2.420 188 S HA 0.087 4.558 4.470 0.001 0.000 0.237 188 S C 1.008 175.733 174.600 0.208 0.000 1.023 188 S CA 0.563 58.849 58.200 0.142 0.000 0.991 188 S CB -0.815 62.512 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.261 114.554 114.554 -0.436 0.000 2.925 193 T HA 0.798 5.148 4.350 0.001 0.000 0.285 193 T C -0.870 173.457 174.700 -0.621 0.000 1.021 193 T CA -0.340 61.532 62.100 -0.380 0.000 1.042 193 T CB 0.774 69.564 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.530 120.909 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.543 176.616 175.900 0.288 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.252 40.854 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.159 117.920 114.554 0.344 0.000 2.841 195 T HA 0.525 4.876 4.350 0.001 0.000 0.285 195 T C -0.561 174.016 174.700 -0.206 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.007 68.875 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.406 122.642 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.313 4.570 0.001 0.000 0.362 196 c C 0.070 173.835 174.090 -0.541 0.000 1.266 196 c CA -1.060 54.592 56.329 -1.129 0.000 2.028 196 c CB -1.192 40.499 42.510 -1.365 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.842 120.270 118.700 -0.454 0.000 2.469 197 N HA 0.575 5.316 4.740 0.001 0.000 0.253 197 N C -0.974 174.391 175.510 -0.240 0.000 0.970 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.940 197 N CB 1.658 40.038 38.487 -0.178 0.000 1.128 197 N HN 0.635 nan 8.380 nan 0.000 0.503 198 V N 2.029 121.823 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.225 175.791 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.381 62.300 -0.173 0.000 0.889 198 V CB 1.490 33.208 31.823 -0.176 0.000 0.988 198 V HN 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.739 120.367 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.028 4.740 0.001 0.000 0.291 199 N C -1.263 174.207 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.100 39.537 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.772 123.742 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.386 175.650 175.328 -0.107 0.000 1.201 200 H CA -0.564 55.374 56.048 -0.183 0.000 1.277 200 H CB 0.762 30.398 29.762 -0.211 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.522 123.753 120.400 -0.281 0.000 2.044 201 K HA -0.113 4.208 4.320 0.001 0.000 0.210 201 K C -0.901 175.509 176.600 -0.317 0.000 1.049 201 K CA 1.048 57.191 56.287 -0.241 0.000 0.927 201 K CB -1.200 31.196 32.500 -0.174 0.000 0.713 201 K HN 0.540 nan 8.250 nan 0.000 0.443 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 1.155 178.316 177.300 -0.231 0.000 1.154 202 P CA 2.023 64.884 63.100 -0.399 0.000 0.872 202 P CB -0.022 31.365 31.700 -0.521 0.000 0.790 203 S N -3.500 112.062 115.700 -0.230 0.000 2.554 203 S HA 0.120 4.590 4.470 0.001 0.000 0.226 203 S C 0.298 174.909 174.600 0.019 0.000 0.980 203 S CA -0.439 57.784 58.200 0.038 0.000 0.939 203 S CB -0.904 62.455 63.200 0.264 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.414 120.089 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.220 174.289 175.510 -0.002 0.000 1.046 204 N CA 1.193 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.809 36.667 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.266 115.826 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.270 174.959 174.700 -0.017 0.000 1.033 205 T CA -0.596 61.513 62.100 0.015 0.000 0.991 205 T CB 1.650 70.550 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.087 122.466 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.139 4.320 0.001 0.000 0.258 206 K C -1.007 175.556 176.600 -0.062 0.000 0.951 206 K CA -0.857 55.398 56.287 -0.054 0.000 0.844 206 K CB 2.213 34.682 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.252 122.116 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.375 174.654 176.094 -0.108 0.000 1.099 207 V CA -0.977 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.322 34.081 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.398 123.742 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.652 175.595 176.300 -0.088 0.000 1.069 208 D CA -0.407 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.632 43.385 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.238 122.573 120.400 -0.108 0.000 2.535 209 K HA 0.303 4.624 4.320 0.001 0.000 0.253 209 K C -0.568 176.021 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.799 34.265 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.264 123.780 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.230 176.300 0.128 0.000 1.069 210 R CA -0.405 55.745 56.100 0.083 0.000 0.984 210 R CB 0.879 31.216 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.284 125.324 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.362 175.860 176.094 0.214 0.000 1.025 211 V CA -0.604 61.826 62.300 0.217 0.000 0.859 211 V CB 1.419 33.422 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.528 124.820 120.200 0.154 0.000 2.433 212 E HA 0.560 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.098 0.000 0.950 212 E CA -2.521 53.964 56.400 0.141 0.000 0.796 212 E CB 1.940 31.711 29.700 0.119 0.000 1.330 212 E HN 0.295 nan 8.360 nan 0.000 0.455 213 P HA -0.086 nan 4.420 nan 0.000 0.238 213 P C -0.018 177.311 177.300 0.047 0.000 1.729 213 P CA 0.114 63.247 63.100 0.055 0.000 1.055 213 P CB -0.210 31.519 31.700 0.048 0.000 1.980 214 K N -0.176 120.253 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.498 177.119 176.600 0.035 0.000 1.194 214 K CA 1.877 58.189 56.287 0.042 0.000 0.725 214 K CB -2.322 30.199 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.950 114.766 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.686 175.300 174.600 0.024 0.000 1.012 215 S CA 1.161 59.375 58.200 0.023 0.000 1.141 215 S CB -2.378 60.835 63.200 0.021 0.000 0.910 215 S HN 1.186 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.315 119.300 0.026 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.033 59.018 0.025 0.000 1.963 216 C CB 0.000 27.752 27.740 0.020 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568