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 1u8l_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 3.941 124.529 120.570 0.032 0.000 2.353 2 I HA 0.345 4.516 4.170 0.001 0.000 0.293 2 I C 0.294 176.460 176.117 0.082 0.000 0.992 2 I CA -0.356 60.982 61.300 0.065 0.000 1.268 2 I CB 1.888 39.850 38.000 -0.064 0.000 1.387 2 I HN 0.666 nan 8.210 nan 0.000 0.478 3 T N 4.266 118.897 114.554 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 -0.810 61.362 62.100 0.121 0.000 0.999 3 T CB 1.997 70.917 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.105 122.424 121.223 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 -0.773 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 1.191 121.657 120.400 0.111 0.000 2.553 5 K HA 0.548 4.868 4.320 0.001 0.000 0.250 5 K C -1.438 175.227 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.749 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 0.320 4.671 4.350 0.001 0.000 0.275 6 E C -0.891 175.807 176.600 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 0.478 116.278 115.700 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 -3.516 171.374 174.900 -0.016 0.000 1.290 8 G CA -0.592 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 -2.002 175.294 177.300 -0.006 0.000 1.244 9 P CA -1.311 61.779 63.100 -0.017 0.000 0.784 9 P CB 1.681 33.367 31.700 -0.023 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.319 177.300 0.056 0.000 1.161 10 P CA 0.765 63.884 63.100 0.031 0.000 0.788 10 P CB 0.461 32.177 31.700 0.026 0.000 0.822 11 L N -0.422 120.839 121.223 0.062 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.351 176.563 176.870 0.072 0.000 0.993 11 L CA -0.769 54.137 54.840 0.110 0.000 0.819 11 L CB 2.439 44.597 42.059 0.165 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.308 122.263 119.914 0.069 0.000 2.971 12 V HA 0.501 4.622 4.120 0.001 0.000 0.309 12 V C -0.534 175.571 176.094 0.019 0.000 1.130 12 V CA -1.176 61.138 62.300 0.023 0.000 0.964 12 V CB 2.595 34.407 31.823 -0.018 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.225 123.622 120.400 -0.004 0.000 2.118 13 K HA 0.507 4.828 4.320 0.001 0.000 0.267 13 K C -2.687 173.894 176.600 -0.031 0.000 0.991 13 K CA -1.699 54.573 56.287 -0.025 0.000 0.916 13 K CB 1.132 33.613 32.500 -0.032 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.249 177.527 177.300 -0.035 0.000 1.193 14 P CA 0.988 64.066 63.100 -0.037 0.000 0.770 14 P CB 0.386 32.060 31.700 -0.044 0.000 0.836 15 T N -1.984 112.550 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.436 175.114 174.700 -0.036 0.000 1.919 15 T CA 1.121 63.201 62.100 -0.033 0.000 2.973 15 T CB -2.195 66.655 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.317 121.094 119.800 -0.038 0.000 2.500 16 Q HA 0.533 4.874 4.340 0.001 0.000 0.215 16 Q C -0.026 175.942 176.000 -0.053 0.000 1.062 16 Q CA 0.137 55.915 55.803 -0.041 0.000 0.996 16 Q CB 0.510 29.226 28.738 -0.038 0.000 1.239 16 Q HN 0.449 nan 8.270 nan 0.000 0.578 17 T N 1.532 116.050 114.554 -0.059 0.000 2.795 17 T HA 0.432 4.783 4.350 0.001 0.000 0.282 17 T C -0.974 173.670 174.700 -0.094 0.000 0.980 17 T CA -0.556 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.537 69.364 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.793 124.937 121.223 -0.131 0.000 2.287 18 L HA 0.614 4.955 4.340 0.001 0.000 0.287 18 L C -0.405 176.339 176.870 -0.210 0.000 1.022 18 L CA 0.084 54.817 54.840 -0.178 0.000 0.814 18 L CB 1.469 43.384 42.059 -0.241 0.000 1.217 18 L HN 0.548 nan 8.230 nan 0.000 0.420 19 T N 6.620 121.063 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.940 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 0.714 69.519 68.868 -0.106 0.000 0.934 19 T HN 0.442 nan 8.240 nan 0.000 0.440 20 L N 2.909 123.965 121.223 -0.278 0.000 2.346 20 L HA 0.607 4.948 4.340 0.001 0.000 0.276 20 L C 0.114 176.963 176.870 -0.035 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 0.904 115.557 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.847 174.086 174.700 0.388 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.567 70.507 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.979 122.812 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.095 174.282 174.090 0.161 0.000 1.270 22 c CA -0.395 56.052 56.329 0.198 0.000 1.559 22 c CB -1.144 41.357 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.675 121.425 115.700 0.082 0.000 2.451 23 S HA 0.842 5.312 4.470 0.001 0.000 0.301 23 S C -0.664 173.927 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.877 64.029 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.391 119.490 119.950 -0.116 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.195 175.457 175.800 -0.247 0.000 1.077 24 F CA -1.132 56.772 58.000 -0.159 0.000 0.965 24 F CB 1.093 39.971 39.000 -0.205 0.000 1.351 24 F HN 0.543 nan 8.300 nan 0.000 0.487 25 S N -1.392 114.345 115.700 0.061 0.000 2.607 25 S HA 0.719 5.190 4.470 0.001 0.000 0.273 25 S C 0.020 174.646 174.600 0.044 0.000 1.148 25 S CA -0.419 57.766 58.200 -0.024 0.000 0.833 25 S CB 1.129 64.314 63.200 -0.025 0.000 1.130 25 S HN 2.443 nan 8.310 nan 0.000 0.470 26 G N 0.053 108.875 108.800 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 0.207 0.000 0.987 26 G CA 0.472 45.637 45.100 0.108 0.000 0.635 26 G HN 2.006 nan 8.290 nan 0.000 0.520 27 F N -1.028 118.976 119.950 0.090 0.000 2.741 27 F HA 0.855 5.383 4.527 0.001 0.000 0.313 27 F C -0.574 175.348 175.800 0.203 0.000 1.153 27 F CA -0.851 57.195 58.000 0.076 0.000 0.931 27 F CB 1.193 40.174 39.000 -0.033 0.000 1.335 27 F HN 0.392 nan 8.300 nan 0.000 0.460 28 S N 0.819 116.715 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.442 174.376 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.253 0.000 0.995 28 S CB 1.553 64.856 63.200 0.172 0.000 1.058 28 S HN 0.790 nan 8.310 nan 0.000 0.488 29 L N 4.240 125.670 121.223 0.344 0.000 2.660 29 L HA 0.277 4.617 4.340 0.001 0.000 0.238 29 L C 1.650 178.634 176.870 0.191 0.000 1.161 29 L CA 0.900 55.909 54.840 0.281 0.000 0.937 29 L CB -0.793 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 -3.933 111.876 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.429 175.122 174.600 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 63.385 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.109 122.616 120.400 0.179 0.000 2.362 31 D HA 0.209 4.850 4.640 0.001 0.000 0.242 31 D C -0.313 176.086 176.300 0.165 0.000 1.132 31 D CA -0.407 53.704 54.000 0.185 0.000 0.907 31 D CB 0.230 41.153 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.175 121.164 119.950 0.065 0.000 2.602 32 F HA 0.225 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 -0.006 39.013 39.000 0.030 0.000 1.067 32 F HN 0.556 nan 8.300 nan 0.000 0.564 33 G N 3.979 112.227 108.800 -0.920 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 0.297 175.042 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.703 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.268 119.545 119.914 -0.169 0.000 3.376 34 V HA 0.664 4.785 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 0.896 63.074 62.300 -0.204 0.000 1.126 34 V CB 1.364 33.104 31.823 -0.138 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.009 108.518 108.800 -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 -0.489 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 -0.430 120.670 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.705 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.627 57.345 -0.205 0.000 1.233 36 W CB 2.364 31.745 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.500 124.202 120.570 0.220 0.000 2.769 37 I HA 0.513 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 -1.123 60.320 61.300 0.239 0.000 1.031 37 I CB 1.943 40.130 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.014 124.609 120.500 0.159 0.000 2.888 38 R HA 0.772 5.112 4.340 0.001 0.000 0.266 38 R C -1.385 174.941 176.300 0.043 0.000 1.020 38 R CA -0.811 55.218 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.973 30.300 -0.624 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.842 121.616 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.718 4.340 0.001 0.000 0.245 39 Q C -2.606 173.393 176.000 -0.000 0.000 0.902 39 Q CA -1.945 53.906 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 -0.979 62.129 63.100 0.014 0.000 0.776 40 P CB -0.106 31.608 31.700 0.023 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.325 177.300 0.066 0.000 1.182 41 P CA 1.180 64.322 63.100 0.069 0.000 0.761 41 P CB -0.075 31.676 31.700 0.086 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 0.051 0.000 0.975 42 G CA 0.359 45.493 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.153 120.585 120.400 0.055 0.000 2.416 43 K HA 0.771 5.092 4.320 0.001 0.000 0.244 43 K C 0.798 177.433 176.600 0.058 0.000 1.044 43 K CA -0.184 56.134 56.287 0.052 0.000 0.972 43 K CB 1.135 33.664 32.500 0.049 0.000 1.286 43 K HN 0.401 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.613 122.820 0.057 0.000 2.296 44 A HA 0.358 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 -0.465 51.610 52.037 0.063 0.000 0.811 44 A CB -0.014 19.020 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 0.340 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 0.177 55.116 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 0.849 nan 8.230 nan 0.000 0.458 46 E N 2.218 122.537 120.200 0.198 0.000 2.241 46 E HA 0.132 4.482 4.350 0.001 0.000 0.263 46 E C -1.577 175.182 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.181 30.959 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.253 127.619 121.300 0.110 0.000 2.216 47 W HA 0.192 4.853 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 0.017 57.427 57.345 0.109 0.000 1.213 47 W CB 0.613 30.121 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 0.811 177.183 176.870 -0.829 0.000 1.056 48 L CA 0.322 54.902 54.840 -0.434 0.000 0.847 48 L CB -0.552 41.428 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.259 121.783 122.820 -1.296 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 -0.657 0.000 1.039 49 A CA -0.332 51.119 52.037 -0.977 0.000 0.643 49 A CB 1.473 20.263 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.036 120.331 120.570 -0.337 0.000 2.918 50 I HA 0.768 4.938 4.170 0.001 0.000 0.301 50 I C -1.934 174.000 176.117 -0.306 0.000 1.312 50 I CA -0.912 60.241 61.300 -0.245 0.000 1.007 50 I CB 1.854 39.793 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.218 125.559 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.628 174.229 176.117 -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 1.598 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.111 57.935 58.100 -0.089 0.000 1.192 52 Y CB 1.675 40.067 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.622 115.147 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.023 175.673 174.600 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 0.319 120.762 120.400 0.071 0.000 2.336 54 D HA 0.064 4.705 4.640 0.001 0.000 0.229 54 D C 0.392 176.732 176.300 0.067 0.000 1.061 54 D CA 0.635 54.667 54.000 0.054 0.000 0.875 54 D CB -0.823 39.985 40.800 0.013 0.000 0.904 54 D HN 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.765 119.691 120.400 0.094 0.000 3.090 55 D HA -0.211 4.430 4.640 0.001 0.000 0.215 55 D C -0.862 175.496 176.300 0.096 0.000 1.140 55 D CA 0.992 55.047 54.000 0.091 0.000 0.937 55 D CB -1.214 39.629 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.486 120.962 120.400 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 0.360 54.431 54.000 0.119 0.000 0.890 56 D CB 0.638 41.467 40.800 0.049 0.000 1.201 56 D HN 0.211 nan 8.370 nan 0.000 0.433 57 K N 2.569 123.017 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.553 175.977 176.600 -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 0.257 nan 8.250 nan 0.000 0.430 58 R N 1.821 122.170 120.500 -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 55.222 56.100 -0.051 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 -0.832 119.604 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.707 176.778 175.900 0.285 0.000 1.002 59 Y CA -0.851 57.322 58.100 0.122 0.000 1.039 59 Y CB 2.045 40.538 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.709 118.642 115.700 0.388 0.000 2.546 60 S HA 0.048 4.518 4.470 0.001 0.000 0.290 60 S C -1.885 172.879 174.600 0.273 0.000 1.290 60 S CA -0.782 57.663 58.200 0.409 0.000 1.069 60 S CB 0.621 63.978 63.200 0.262 0.000 0.846 60 S HN 0.477 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.677 179.039 177.300 0.103 0.000 1.150 61 P CA 0.987 64.176 63.100 0.148 0.000 0.832 61 P CB -0.015 31.759 31.700 0.123 0.000 0.787 62 S N -1.203 114.561 115.700 0.107 0.000 2.442 62 S HA -0.068 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 59.218 58.200 0.076 0.000 0.965 62 S CB -0.571 62.679 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.565 122.826 121.223 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 55.085 54.840 0.026 0.000 0.978 63 L CB -1.684 40.399 42.059 0.041 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.165 119.859 118.700 -0.011 0.000 2.049 64 N HA -0.296 4.444 4.740 0.001 0.000 0.198 64 N C 1.579 176.963 175.510 -0.210 0.000 1.030 64 N CA 2.785 55.769 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 -1.833 112.650 114.554 -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 0.911 62.940 62.100 -0.117 0.000 1.125 65 T CB -0.213 68.615 68.868 -0.066 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 R N -0.022 120.405 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.014 176.229 176.300 -0.142 0.000 0.897 66 R CA -0.089 55.945 56.100 -0.110 0.000 1.056 66 R CB 0.258 30.516 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.584 121.681 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.802 4.340 0.001 0.000 0.278 67 L C -0.353 176.343 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.166 54.840 -0.200 0.000 0.811 67 L CB 2.178 44.194 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.502 118.016 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.732 174.082 174.700 0.189 0.000 0.993 68 T CA -0.315 61.824 62.100 0.064 0.000 0.975 68 T CB 1.981 70.847 68.868 -0.002 0.000 0.981 68 T HN 0.411 nan 8.240 nan 0.000 0.439 69 I N 2.376 123.146 120.570 0.333 0.000 2.530 69 I HA 0.775 4.946 4.170 0.001 0.000 0.297 69 I C -0.574 175.619 176.117 0.127 0.000 1.011 69 I CA -0.163 61.233 61.300 0.159 0.000 1.107 69 I CB 1.961 40.007 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.873 120.496 114.554 0.114 0.000 2.843 70 T HA 0.499 4.849 4.350 0.001 0.000 0.302 70 T C -1.632 173.136 174.700 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 0.747 nan 8.240 nan 0.000 0.504 71 K N 1.432 121.893 120.400 0.102 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.473 175.183 176.600 0.093 0.000 0.973 71 K CA -0.948 55.412 56.287 0.121 0.000 0.828 71 K CB 2.064 34.644 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.116 122.567 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.027 176.345 176.300 0.029 0.000 1.190 72 D CA -0.360 53.666 54.000 0.042 0.000 0.910 72 D CB 1.508 42.315 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.708 115.296 114.554 0.057 0.000 2.699 73 T HA -0.133 4.217 4.350 0.001 0.000 0.268 73 T C 1.817 176.522 174.700 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 0.252 nan 8.240 nan 0.000 0.446 74 S N 0.798 116.494 115.700 -0.006 0.000 2.453 74 S HA 0.046 4.517 4.470 0.001 0.000 0.231 74 S C 1.742 176.298 174.600 -0.073 0.000 1.005 74 S CA 0.667 58.849 58.200 -0.029 0.000 0.949 74 S CB -0.057 63.134 63.200 -0.015 0.000 0.774 74 S HN 0.498 nan 8.310 nan 0.000 0.510 75 K N 0.870 121.212 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.427 175.995 176.600 -0.297 0.000 1.023 75 K CA -0.116 56.082 56.287 -0.148 0.000 1.103 75 K CB -0.002 32.434 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 -0.385 0.000 2.714 76 N HA -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.224 173.562 175.510 -1.206 0.000 1.024 76 N CA 0.507 52.969 53.050 -0.980 0.000 0.726 76 N CB -0.652 37.193 38.487 -1.070 0.000 0.908 76 N HN 0.308 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.027 119.800 -0.453 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.118 174.983 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.009 31.700 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.582 121.660 119.914 0.273 0.000 2.638 78 V HA 0.494 4.614 4.120 0.001 0.000 0.306 78 V C -0.838 175.472 176.094 0.361 0.000 1.052 78 V CA -0.683 61.800 62.300 0.305 0.000 0.885 78 V CB 2.072 34.075 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.614 125.692 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.677 175.476 176.094 0.098 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 -0.162 0.000 2.349 80 L HA 0.764 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 0.015 54.613 54.840 -0.403 0.000 0.825 80 L CB 1.822 43.173 42.059 -1.180 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.359 125.147 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.047 4.120 0.001 0.000 0.308 81 V C -0.474 175.513 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.893 33.653 31.823 -0.106 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.444 82 V N 0.808 120.697 119.914 -0.041 0.000 3.216 82 V HA 0.872 4.992 4.120 0.001 0.000 0.273 82 V C -0.791 175.291 176.094 -0.019 0.000 1.664 82 V CA -0.111 62.172 62.300 -0.028 0.000 1.021 82 V CB 1.437 33.239 31.823 -0.035 0.000 1.250 82 V HN 1.292 nan 8.190 nan 0.000 0.463 83 S N 1.023 116.719 115.700 -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 0.003 0.000 1.138 83 S CA -1.086 57.109 58.200 -0.008 0.000 0.875 83 S CB 1.925 65.121 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 1.668 178.979 177.300 0.019 0.000 1.150 84 P CA 1.755 64.853 63.100 -0.003 0.000 0.843 84 P CB -0.393 31.290 31.700 -0.029 0.000 0.787 85 V N -3.277 116.649 119.914 0.019 0.000 3.026 85 V HA -0.139 3.982 4.120 0.001 0.000 0.265 85 V C 1.255 177.381 176.094 0.054 0.000 1.121 85 V CA 1.814 64.133 62.300 0.031 0.000 1.142 85 V CB -1.393 30.445 31.823 0.026 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.276 121.718 120.400 0.071 0.000 2.349 86 D HA 0.035 4.675 4.640 0.001 0.000 0.224 86 D C 1.312 177.722 176.300 0.185 0.000 1.029 86 D CA 1.052 55.131 54.000 0.132 0.000 0.879 86 D CB 0.163 41.037 40.800 0.123 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.511 114.118 114.554 0.125 0.000 2.834 87 T HA 0.484 4.835 4.350 0.001 0.000 0.298 87 T C -0.102 174.669 174.700 0.118 0.000 0.966 87 T CA -0.356 61.833 62.100 0.149 0.000 1.141 87 T CB 1.154 70.095 68.868 0.121 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.359 126.262 122.820 0.139 0.000 2.544 88 A HA 0.613 4.933 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 0.748 19.566 19.000 -0.303 0.000 1.296 88 A HN 0.783 nan 8.150 nan 0.000 0.431 89 T N 1.384 115.841 114.554 -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 -0.136 68.533 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.861 123.005 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.089 4.550 0.001 0.000 0.338 90 Y C -0.287 175.590 175.900 -0.039 0.000 0.992 90 Y CA -1.125 56.952 58.100 -0.039 0.000 1.121 90 Y CB 0.715 39.228 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.332 122.523 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.066 175.835 175.800 -0.052 0.000 1.090 91 F CA -1.183 56.968 58.000 0.252 0.000 0.945 91 F CB 1.122 40.345 39.000 0.371 0.000 1.156 91 F HN 0.488 nan 8.300 nan 0.000 0.463 92 c N 0.978 119.427 118.600 -0.253 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.235 173.533 174.090 -0.537 0.000 1.183 92 c CA -0.739 55.079 56.329 -0.853 0.000 2.023 92 c CB 0.638 42.328 42.510 -1.366 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.579 123.009 122.820 -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 -0.344 51.292 52.037 -0.668 0.000 0.685 93 A CB 0.849 19.014 19.000 -1.392 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.522 120.288 119.070 -0.505 0.000 2.525 94 H HA 0.557 5.114 4.556 0.001 0.000 0.339 94 H C -0.478 174.580 175.328 -0.451 0.000 1.109 94 H CA -0.019 55.694 56.048 -0.559 0.000 1.352 94 H CB 0.800 30.192 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.641 124.529 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.588 175.165 176.300 -0.912 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.167 31.205 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.157 121.350 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.298 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.712 56.649 56.100 -0.273 0.000 1.133 96 R CB 0.886 31.155 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.221 110.939 108.800 -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 0.056 63.220 63.100 0.106 0.000 0.772 98 P CB 0.563 32.367 31.700 0.174 0.000 0.855 99 T N 1.695 116.304 114.554 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 -0.688 68.209 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.823 122.468 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.927 177.325 176.300 0.163 0.000 1.267 100 M CA -0.944 54.337 55.300 -0.031 0.000 1.125 100 M CB 0.856 33.335 32.600 -0.202 0.000 1.527 100 M HN 0.145 nan 8.290 nan 0.000 0.447 101 D N 2.251 122.706 120.400 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 0.091 120.117 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.305 174.901 176.094 0.187 0.000 1.065 102 V CA -1.064 61.358 62.300 0.205 0.000 0.894 102 V CB 1.800 33.653 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.525 122.807 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.663 177.203 176.519 0.035 0.000 1.071 103 W CA -0.532 56.797 57.345 -0.026 0.000 1.206 103 W CB 1.694 31.090 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.272 109.252 108.800 0.301 0.000 2.528 104 G HA2 0.276 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.276 4.236 3.960 0.001 0.000 0.289 104 G C 0.588 175.716 174.900 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 -0.286 119.684 119.800 0.284 0.000 2.234 105 Q HA 0.225 4.566 4.340 0.001 0.000 0.206 105 Q C 1.052 177.291 176.000 0.399 0.000 0.980 105 Q CA 0.780 56.759 55.803 0.293 0.000 0.869 105 Q CB -0.232 28.613 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.040 110.028 108.800 0.313 0.000 2.784 106 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 106 G C -1.393 173.493 174.900 -0.025 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.033 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.375 121.926 120.570 -0.030 0.000 2.436 107 I HA 0.614 4.784 4.170 0.001 0.000 0.289 107 I C 0.352 176.498 176.117 0.048 0.000 1.010 107 I CA -0.765 60.562 61.300 0.046 0.000 1.098 107 I CB 1.731 39.795 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 0.038 0.000 2.761 108 T HA 0.358 4.709 4.350 0.001 0.000 0.296 108 T C -0.301 174.457 174.700 0.097 0.000 0.934 108 T CA -0.251 61.886 62.100 0.060 0.000 1.091 108 T CB 0.835 69.728 68.868 0.040 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.147 124.156 119.914 0.158 0.000 2.487 109 V HA 0.454 4.574 4.120 0.001 0.000 0.298 109 V C 0.217 176.405 176.094 0.157 0.000 1.028 109 V CA -0.837 61.542 62.300 0.132 0.000 0.860 109 V CB 2.082 33.953 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.102 120.742 114.554 0.143 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 0.160 0.000 0.987 110 T CA -0.165 62.046 62.100 0.184 0.000 0.966 110 T CB 1.001 70.025 68.868 0.259 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.052 123.694 120.570 0.119 0.000 2.328 111 I HA 0.539 4.709 4.170 0.001 0.000 0.287 111 I C 0.162 176.294 176.117 0.026 0.000 1.012 111 I CA -0.343 60.996 61.300 0.065 0.000 1.195 111 I CB 1.202 39.225 38.000 0.038 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 2.979 118.677 115.700 -0.004 0.000 2.537 112 S HA 0.271 4.742 4.470 0.001 0.000 0.271 112 S C 0.528 175.008 174.600 -0.201 0.000 1.148 112 S CA -0.445 57.665 58.200 -0.150 0.000 0.868 112 S CB 1.731 64.760 63.200 -0.285 0.000 1.115 112 S HN 0.644 nan 8.310 nan 0.000 0.461 113 S N 1.890 117.456 115.700 -0.223 0.000 2.558 113 S HA 0.160 4.631 4.470 0.001 0.000 0.217 113 S C 0.856 175.299 174.600 -0.262 0.000 0.975 113 S CA 0.027 58.118 58.200 -0.182 0.000 0.912 113 S CB -0.399 62.722 63.200 -0.132 0.000 0.776 113 S HN 0.692 nan 8.310 nan 0.000 0.526 114 T N 3.204 117.495 114.554 -0.437 0.000 2.855 114 T HA 0.267 4.618 4.350 0.001 0.000 0.314 114 T C 0.262 174.769 174.700 -0.321 0.000 1.077 114 T CA 0.251 62.059 62.100 -0.486 0.000 1.095 114 T CB 0.700 69.052 68.868 -0.860 0.000 0.987 114 T HN 0.315 nan 8.240 nan 0.000 0.546 115 S N 0.849 116.469 115.700 -0.134 0.000 2.690 115 S HA 0.399 4.870 4.470 0.001 0.000 0.291 115 S C 0.248 174.971 174.600 0.204 0.000 1.138 115 S CA -0.862 57.365 58.200 0.046 0.000 1.013 115 S CB 1.245 64.468 63.200 0.039 0.000 1.053 115 S HN 0.749 nan 8.310 nan 0.000 0.539 116 T N 2.892 117.614 114.554 0.280 0.000 2.923 116 T HA 0.124 4.474 4.350 0.001 0.000 0.304 116 T C -0.002 174.863 174.700 0.276 0.000 1.044 116 T CA 0.695 62.999 62.100 0.339 0.000 1.141 116 T CB -0.191 68.809 68.868 0.220 0.000 1.023 116 T HN 0.510 nan 8.240 nan 0.000 0.533 117 K N 1.421 122.029 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.122 176.602 176.600 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 3.607 112.502 108.800 0.158 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 -2.358 172.545 174.900 0.005 0.000 1.214 118 G CA -1.006 44.143 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 -0.369 176.876 177.300 -0.091 0.000 1.237 119 P CA -0.317 62.769 63.100 -0.023 0.000 0.793 119 P CB 1.376 33.014 31.700 -0.103 0.000 0.977 120 S N 0.377 115.993 115.700 -0.140 0.000 2.508 120 S HA 0.394 4.865 4.470 0.001 0.000 0.284 120 S C -0.124 174.110 174.600 -0.610 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.372 0.000 1.070 120 S CB 0.789 63.769 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.401 123.917 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.944 174.800 176.094 -0.583 0.000 1.020 121 V CA -0.513 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.530 32.204 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.603 125.580 119.950 0.045 0.000 2.561 122 F HA 0.662 5.190 4.527 0.001 0.000 0.321 122 F C -2.175 173.664 175.800 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 41.296 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.287 nan 4.420 nan 0.000 0.278 123 P C -1.187 176.222 177.300 0.181 0.000 1.238 123 P CA -0.216 63.002 63.100 0.197 0.000 0.794 123 P CB 1.616 33.412 31.700 0.160 0.000 0.955 124 L N 2.073 123.401 121.223 0.174 0.000 2.345 124 L HA 0.634 4.974 4.340 0.001 0.000 0.274 124 L C 0.121 177.052 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.444 43.588 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.923 127.787 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.201 175.399 177.584 0.026 0.000 1.091 125 A CA -1.241 50.826 52.037 0.050 0.000 0.763 125 A CB 0.890 19.926 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 A N 1.218 124.032 122.820 -0.009 0.000 3.135 134 A HA 0.790 5.110 4.320 0.001 0.000 0.253 134 A C 0.869 178.443 177.584 -0.017 0.000 1.638 134 A CA 0.816 52.847 52.037 -0.010 0.000 1.295 134 A CB -0.921 18.076 19.000 -0.007 0.000 1.106 134 A HN 1.354 nan 8.150 nan 0.000 0.648 135 A N 0.382 123.188 122.820 -0.023 0.000 2.302 135 A HA 0.784 5.105 4.320 0.001 0.000 0.285 135 A C 0.469 178.025 177.584 -0.046 0.000 1.105 135 A CA 0.203 52.218 52.037 -0.037 0.000 0.816 135 A CB 0.624 19.602 19.000 -0.038 0.000 1.067 135 A HN 1.507 nan 8.150 nan 0.000 0.489 136 A N 0.174 122.951 122.820 -0.072 0.000 2.356 136 A HA 0.863 5.183 4.320 0.001 0.000 0.323 136 A C -0.076 177.433 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.959 52.037 -0.082 0.000 0.790 136 A CB 1.337 20.287 19.000 -0.083 0.000 1.273 136 A HN 2.278 nan 8.150 nan 0.000 0.452 137 A N 1.017 123.770 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.158 4.320 0.001 0.000 0.310 137 A C -0.608 176.894 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.502 52.037 -0.135 0.000 0.746 137 A CB 0.894 19.854 19.000 -0.066 0.000 1.277 137 A HN 1.898 nan 8.150 nan 0.000 0.425 138 L N -0.888 120.217 121.223 -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 54.251 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 1.359 nan 8.230 nan 0.000 0.406 139 G N -0.860 108.017 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.104 174.900 0.487 0.000 1.260 139 G CA -0.334 44.990 45.100 0.372 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.210 118.600 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 0.944 43.510 42.510 0.093 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.948 125.286 121.223 0.191 0.000 2.294 141 L HA 0.667 5.008 4.340 0.001 0.000 0.283 141 L C -0.644 176.314 176.870 0.146 0.000 1.015 141 L CA 0.119 55.080 54.840 0.201 0.000 0.831 141 L CB 1.088 43.304 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.631 125.629 119.914 0.140 0.000 2.304 142 V HA 0.361 4.482 4.120 0.001 0.000 0.262 142 V C 0.303 176.526 176.094 0.215 0.000 1.061 142 V CA -0.501 61.859 62.300 0.099 0.000 0.872 142 V CB 0.317 32.184 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.009 123.501 120.400 0.152 0.000 2.164 143 K HA 0.397 4.717 4.320 0.001 0.000 0.258 143 K C -0.537 176.169 176.600 0.177 0.000 0.951 143 K CA -0.531 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 2.141 122.615 120.400 0.123 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.223 175.148 176.300 0.119 0.000 1.123 144 D CA 1.201 55.245 54.000 0.074 0.000 0.719 144 D CB -1.479 39.372 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.711 118.619 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.960 175.067 175.900 0.210 0.000 1.029 145 Y CA -1.680 56.395 58.100 -0.042 0.000 1.080 145 Y CB 1.684 39.933 38.460 -0.350 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.880 122.974 119.950 0.240 0.000 2.672 146 F HA 0.609 5.137 4.527 0.001 0.000 0.311 146 F C -3.001 173.077 175.800 0.463 0.000 1.113 146 F CA -1.855 56.356 58.000 0.352 0.000 0.996 146 F CB 2.424 41.534 39.000 0.182 0.000 1.286 146 F HN 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.993 176.262 177.300 -0.074 0.000 1.304 147 P CA -0.259 62.347 63.100 -0.823 0.000 0.759 147 P CB 1.196 32.342 31.700 -0.924 0.000 1.385 148 E N 0.182 120.191 120.200 -0.319 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 -0.851 55.416 56.400 -0.222 0.000 0.916 148 E CB -0.221 29.221 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.391 nan 4.420 nan 0.000 0.293 149 P C -1.121 176.167 177.300 -0.020 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.670 33.334 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 -0.763 175.262 176.094 -0.116 0.000 1.099 150 V CA -0.446 61.745 62.300 -0.182 0.000 0.971 150 V CB 2.158 33.657 31.823 -0.539 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.571 117.061 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.952 173.692 174.700 -0.093 0.000 1.008 151 T CA -0.678 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.569 70.397 68.868 -0.066 0.000 0.992 151 T HN 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.637 122.508 119.914 -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 61.520 62.300 -0.113 0.000 0.901 152 V CB 1.939 33.716 31.823 -0.076 0.000 1.003 152 V HN 1.317 nan 8.190 nan 0.000 0.425 153 S N 2.522 118.112 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.795 172.623 174.600 -0.304 0.000 1.138 153 S CA -0.820 57.325 58.200 -0.091 0.000 0.855 153 S CB 1.936 65.112 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.757 122.068 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.271 176.265 176.519 0.029 0.000 1.051 154 W CA -0.228 57.141 57.345 0.041 0.000 1.224 154 W CB 0.746 30.245 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 0.248 175.785 175.510 0.045 0.000 1.001 155 N CA 1.578 54.686 53.050 0.097 0.000 0.764 155 N CB -1.616 36.935 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.705 112.997 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.428 176.031 174.600 0.005 0.000 1.194 156 S CA 2.028 60.221 58.200 -0.012 0.000 0.951 156 S CB -1.497 61.695 63.200 -0.013 0.000 0.975 156 S HN 1.656 nan 8.310 nan 0.000 0.574 157 G N -0.725 108.094 108.800 0.032 0.000 2.201 157 G HA2 -0.032 3.929 3.960 0.001 0.000 0.212 157 G HA3 -0.032 3.929 3.960 0.001 0.000 0.212 157 G C 0.703 175.634 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.599 nan 8.290 nan 0.000 0.508 158 A N -0.481 122.373 122.820 0.057 0.000 2.123 158 A HA 0.624 4.944 4.320 0.001 0.000 0.214 158 A C 1.131 178.757 177.584 0.070 0.000 1.152 158 A CA 0.915 52.982 52.037 0.050 0.000 0.728 158 A CB 0.122 19.142 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 0.929 177.874 176.870 0.125 0.000 1.033 159 L CA 0.369 55.293 54.840 0.140 0.000 0.814 159 L CB 1.636 43.840 42.059 0.242 0.000 1.203 159 L HN 0.477 nan 8.230 nan 0.000 0.423 160 T N -1.968 112.618 114.554 0.053 0.000 3.105 160 T HA 0.051 4.402 4.350 0.001 0.000 0.257 160 T C 0.770 175.445 174.700 -0.042 0.000 0.949 160 T CA 0.281 62.393 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 1.199 116.873 115.700 -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 0.312 58.464 58.200 -0.079 0.000 1.058 161 S CB 0.233 63.404 63.200 -0.048 0.000 0.899 161 S HN 1.659 nan 8.310 nan 0.000 0.493 162 G N 1.525 110.196 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.736 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.736 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 0.725 120.392 119.914 -0.412 0.000 2.498 163 V HA 0.560 4.681 4.120 0.001 0.000 0.279 163 V C 0.239 176.076 176.094 -0.429 0.000 1.048 163 V CA -0.286 61.789 62.300 -0.374 0.000 0.967 163 V CB 1.274 33.009 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.618 120.600 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.465 174.694 175.328 -0.283 0.000 0.973 164 H CA -0.465 55.412 56.048 -0.284 0.000 1.321 164 H CB 1.559 31.065 29.762 -0.426 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.791 119.287 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.197 174.425 174.700 -0.130 0.000 0.997 165 T CA -0.567 61.539 62.100 0.011 0.000 0.949 165 T CB -0.079 68.845 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.848 124.873 119.950 0.126 0.000 2.406 166 F HA 0.369 4.896 4.527 0.001 0.000 0.327 166 F C -1.318 174.535 175.800 0.089 0.000 1.153 166 F CA -2.236 55.818 58.000 0.090 0.000 1.218 166 F CB 0.060 39.108 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 -0.949 176.473 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.172 0.000 0.776 167 P CB 0.789 32.569 31.700 0.134 0.000 0.881 168 A N 2.961 125.888 122.820 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 -0.327 51.834 52.037 0.206 0.000 0.781 168 A CB -0.051 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 0.517 120.551 119.914 0.199 0.000 2.667 169 V HA 0.630 4.751 4.120 0.001 0.000 0.308 169 V C -0.044 176.134 176.094 0.140 0.000 1.048 169 V CA -0.977 61.415 62.300 0.153 0.000 0.928 169 V CB 1.473 33.343 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.728 124.975 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.392 177.176 176.870 -0.144 0.000 1.059 170 L CA -0.168 54.536 54.840 -0.227 0.000 0.816 170 L CB 1.162 43.068 42.059 -0.255 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.570 121.277 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.402 4.340 0.001 0.000 0.229 171 Q C 1.321 177.257 176.000 -0.106 0.000 1.006 171 Q CA 0.149 55.894 55.803 -0.097 0.000 0.916 171 Q CB 0.872 29.565 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 1.793 176.342 174.600 -0.086 0.000 1.007 172 S CA 1.228 59.386 58.200 -0.070 0.000 0.965 172 S CB -0.378 62.794 63.200 -0.048 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.826 116.471 115.700 -0.091 0.000 2.481 173 S HA 0.322 4.793 4.470 0.001 0.000 0.231 173 S C 1.720 176.230 174.600 -0.150 0.000 0.996 173 S CA 0.728 58.868 58.200 -0.099 0.000 0.942 173 S CB -0.862 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 -0.196 174.495 174.900 -0.348 0.000 0.986 174 G CA 0.119 45.050 45.100 -0.282 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.229 120.844 121.223 -0.250 0.000 2.330 175 L HA 0.724 5.065 4.340 0.001 0.000 0.271 175 L C 0.435 177.146 176.870 -0.265 0.000 1.013 175 L CA -1.582 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.184 43.194 42.059 -0.082 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.209 120.316 120.300 -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 -0.024 57.780 58.100 -0.495 0.000 1.389 176 Y CB 1.739 39.685 38.460 -0.856 0.000 1.328 176 Y HN 0.473 nan 8.280 nan 0.000 0.532 177 S N 1.535 117.214 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.199 4.470 0.001 0.000 0.272 177 S C -2.073 172.641 174.600 0.190 0.000 1.149 177 S CA -0.676 57.581 58.200 0.095 0.000 0.888 177 S CB 0.587 63.834 63.200 0.079 0.000 1.110 177 S HN 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.670 123.052 121.223 0.266 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 0.255 0.000 0.832 178 L CB 1.514 43.751 42.059 0.297 0.000 1.421 178 L HN 0.642 nan 8.230 nan 0.000 0.410 179 S N 0.252 116.110 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.457 174.404 174.600 0.436 0.000 1.086 179 S CA -0.370 58.001 58.200 0.285 0.000 0.995 179 S CB 1.565 64.871 63.200 0.177 0.000 1.084 179 S HN 1.147 nan 8.310 nan 0.000 0.507 180 S N 0.894 116.846 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.618 174.286 174.600 0.506 0.000 1.145 180 S CA -0.425 58.061 58.200 0.476 0.000 1.013 180 S CB 0.435 63.922 63.200 0.479 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.368 122.485 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.725 175.197 176.094 -0.287 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.586 33.512 31.823 0.171 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.457 120.064 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.812 4.120 0.001 0.000 0.307 182 V C -0.425 175.407 176.094 -0.437 0.000 1.129 182 V CA 0.245 62.180 62.300 -0.608 0.000 0.932 182 V CB 2.346 33.554 31.823 -1.024 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.919 120.279 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.541 174.023 174.700 -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 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.876 121.666 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.859 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 1.516 33.234 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.131 nan 4.420 nan 0.000 0.264 185 P C 0.909 178.202 177.300 -0.012 0.000 1.193 185 P CA 0.427 63.518 63.100 -0.016 0.000 0.763 185 P CB 0.917 32.619 31.700 0.003 0.000 0.810 186 S N 2.222 117.913 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.335 4.470 0.001 0.000 0.250 186 S C 1.499 176.104 174.600 0.008 0.000 0.977 186 S CA 1.656 59.849 58.200 -0.012 0.000 0.958 186 S CB -0.701 62.493 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 0.532 58.750 58.200 0.030 0.000 0.943 187 S CB -0.512 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 2.189 117.936 115.700 0.077 0.000 2.420 188 S HA 0.087 4.558 4.470 0.001 0.000 0.237 188 S C 1.008 175.732 174.600 0.208 0.000 1.023 188 S CA 0.562 58.847 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 0.797 5.148 4.350 0.001 0.000 0.285 193 T C -0.870 173.458 174.700 -0.620 0.000 1.021 193 T CA -0.339 61.533 62.100 -0.379 0.000 1.042 193 T CB 0.772 69.563 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.534 120.913 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.544 176.617 175.900 0.289 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.253 40.855 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.162 117.922 114.554 0.344 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.562 174.014 174.700 -0.205 0.000 0.991 195 T CA -0.676 61.483 62.100 0.100 0.000 0.966 195 T CB -0.006 68.877 68.868 0.024 0.000 0.962 195 T HN 0.829 nan 8.240 nan 0.000 0.438 196 c N 4.405 122.642 118.600 -0.606 0.000 2.388 196 c HA 0.744 5.314 4.570 0.001 0.000 0.362 196 c C 0.067 173.833 174.090 -0.541 0.000 1.266 196 c CA -1.061 54.590 56.329 -1.130 0.000 2.028 196 c CB -1.189 40.501 42.510 -1.366 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 2.444 197 N HA 0.575 5.316 4.740 0.001 0.000 0.262 197 N C -0.975 174.391 175.510 -0.240 0.000 0.974 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.933 197 N CB 1.659 40.039 38.487 -0.178 0.000 1.137 197 N HN 0.635 nan 8.380 nan 0.000 0.498 198 V N 2.028 121.823 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.227 175.789 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.381 62.300 -0.173 0.000 0.889 198 V CB 1.491 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 1.742 120.371 118.700 -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 1.098 39.535 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.772 123.741 119.070 -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 57.190 56.287 -0.241 0.000 0.927 201 K CB -1.199 31.197 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 1.156 178.318 177.300 -0.231 0.000 1.154 202 P CA 2.025 64.886 63.100 -0.399 0.000 0.872 202 P CB -0.023 31.365 31.700 -0.520 0.000 0.790 203 S N -3.503 112.059 115.700 -0.230 0.000 2.554 203 S HA 0.119 4.590 4.470 0.001 0.000 0.226 203 S C 0.299 174.910 174.600 0.019 0.000 0.980 203 S CA -0.438 57.785 58.200 0.038 0.000 0.939 203 S CB -0.903 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 1.417 120.092 118.700 -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 1.194 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.808 36.668 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.266 115.827 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.272 174.962 174.700 -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 2.085 122.464 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.005 175.558 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.211 34.679 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.247 122.111 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.653 176.094 -0.108 0.000 1.099 207 V CA -0.978 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.323 34.082 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.394 123.738 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.083 4.640 0.001 0.000 0.245 208 D C -0.653 175.594 176.300 -0.088 0.000 1.069 208 D CA -0.408 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 -0.566 176.023 176.600 -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 3.266 123.783 120.500 0.028 0.000 2.340 210 R HA 0.296 4.637 4.340 0.001 0.000 0.300 210 R C -1.146 175.231 176.300 0.128 0.000 1.069 210 R CA -0.404 55.745 56.100 0.083 0.000 0.984 210 R CB 0.877 31.214 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.285 125.325 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.361 175.862 176.094 0.214 0.000 1.025 211 V CA -0.604 61.827 62.300 0.217 0.000 0.859 211 V CB 1.420 33.423 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.524 124.816 120.200 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 -2.520 53.965 56.400 0.141 0.000 0.796 212 E CB 1.939 31.710 29.700 0.119 0.000 1.330 212 E HN 0.296 nan 8.360 nan 0.000 0.455 213 P HA -0.086 nan 4.420 nan 0.000 0.238 213 P C -0.019 177.309 177.300 0.047 0.000 1.729 213 P CA 0.115 63.248 63.100 0.055 0.000 1.055 213 P CB -0.213 31.517 31.700 0.048 0.000 1.980 214 K N -0.189 120.241 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.499 177.120 176.600 0.035 0.000 1.194 214 K CA 1.875 58.187 56.287 0.042 0.000 0.725 214 K CB -2.323 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 -0.953 114.763 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.684 175.298 174.600 0.024 0.000 1.012 215 S CA 1.161 59.375 58.200 0.023 0.000 1.141 215 S CB -2.377 60.836 63.200 0.021 0.000 0.910 215 S HN 1.188 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