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 1u8q_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 3.941 124.530 120.570 0.032 0.000 2.353 2 I HA 0.345 4.516 4.170 0.001 0.000 0.293 2 I C 0.296 176.462 176.117 0.082 0.000 0.992 2 I CA -0.357 60.982 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 4.264 118.895 114.554 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 1.103 122.421 121.223 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 1.194 121.660 120.400 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 34.298 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.191 121.473 120.200 0.137 0.000 2.301 6 E HA 0.320 4.671 4.350 0.001 0.000 0.275 6 E C -0.889 175.809 176.600 0.163 0.000 1.030 6 E CA -0.283 56.239 56.400 0.205 0.000 0.852 6 E CB 1.626 31.494 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.474 116.274 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.066 174.574 174.600 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 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.609 109.425 108.800 0.027 0.000 2.327 8 G HA2 0.491 4.451 3.960 0.001 0.000 0.291 8 G HA3 0.491 4.451 3.960 0.001 0.000 0.291 8 G C -3.517 171.374 174.900 -0.016 0.000 1.290 8 G CA -0.591 44.501 45.100 -0.014 0.000 0.857 8 G HN 0.771 nan 8.290 nan 0.000 0.520 9 P HA 0.333 nan 4.420 nan 0.000 0.280 9 P C -2.003 175.293 177.300 -0.007 0.000 1.244 9 P CA -1.312 61.778 63.100 -0.017 0.000 0.784 9 P CB 1.683 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 -0.015 177.318 177.300 0.056 0.000 1.161 10 P CA 0.764 63.883 63.100 0.032 0.000 0.788 10 P CB 0.462 32.178 31.700 0.027 0.000 0.822 11 L N -0.419 120.841 121.223 0.061 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.351 176.561 176.870 0.069 0.000 0.993 11 L CA -0.768 54.136 54.840 0.106 0.000 0.819 11 L CB 2.438 44.593 42.059 0.160 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.311 122.265 119.914 0.065 0.000 2.971 12 V HA 0.501 4.622 4.120 0.001 0.000 0.309 12 V C -0.533 175.571 176.094 0.017 0.000 1.130 12 V CA -1.176 61.137 62.300 0.021 0.000 0.964 12 V CB 2.595 34.406 31.823 -0.020 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.224 123.621 120.400 -0.005 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 1.133 33.614 32.500 -0.031 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 0.250 177.529 177.300 -0.035 0.000 1.193 14 P CA 0.988 64.067 63.100 -0.036 0.000 0.770 14 P CB 0.388 32.062 31.700 -0.043 0.000 0.836 15 T N -1.986 112.548 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.438 175.116 174.700 -0.036 0.000 1.919 15 T CA 1.120 63.200 62.100 -0.033 0.000 2.973 15 T CB -2.193 66.657 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.321 121.098 119.800 -0.038 0.000 2.500 16 Q HA 0.534 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 0.141 55.919 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 1.528 116.047 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.977 173.666 174.700 -0.094 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 3.788 124.932 121.223 -0.132 0.000 2.305 18 L HA 0.615 4.956 4.340 0.001 0.000 0.284 18 L C -0.406 176.337 176.870 -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 43.388 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.620 121.064 114.554 -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 -0.196 0.000 0.992 19 T CA -0.269 61.724 62.100 -0.178 0.000 0.954 19 T CB 0.713 69.517 68.868 -0.106 0.000 0.934 19 T HN 0.443 nan 8.240 nan 0.000 0.440 20 L N 2.911 123.966 121.223 -0.279 0.000 2.346 20 L HA 0.606 4.947 4.340 0.001 0.000 0.276 20 L C 0.116 176.965 176.870 -0.035 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.097 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 0.903 115.556 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.846 174.087 174.700 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 70.508 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.976 122.809 118.600 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 -0.397 56.051 56.329 0.198 0.000 1.559 22 c CB -1.143 41.359 42.510 -0.013 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 0.082 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 -0.389 119.492 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 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 -0.158 0.000 0.965 24 F CB 1.094 39.971 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 0.062 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.019 174.646 174.600 0.044 0.000 1.148 25 S CA -0.419 57.767 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 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.053 108.876 108.800 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 -1.032 118.972 119.950 0.090 0.000 2.741 27 F HA 0.855 5.382 4.527 0.001 0.000 0.313 27 F C -0.575 175.347 175.800 0.203 0.000 1.153 27 F CA -0.851 57.195 58.000 0.076 0.000 0.931 27 F CB 1.192 40.172 39.000 -0.033 0.000 1.335 27 F HN 0.392 nan 8.300 nan 0.000 0.460 28 S N 0.820 116.715 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.440 174.379 174.600 0.363 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 4.241 125.671 121.223 0.344 0.000 2.660 29 L HA 0.276 4.616 4.340 0.001 0.000 0.238 29 L C 1.651 178.636 176.870 0.191 0.000 1.161 29 L CA 0.902 55.911 54.840 0.281 0.000 0.937 29 L CB -0.794 41.444 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 0.430 175.122 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.113 63.383 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.110 122.617 120.400 0.179 0.000 2.362 31 D HA 0.209 4.849 4.640 0.001 0.000 0.242 31 D C -0.313 176.087 176.300 0.165 0.000 1.132 31 D CA -0.406 53.705 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 1.175 121.165 119.950 0.066 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.641 177.463 175.800 0.036 0.000 1.063 32 F CA 0.670 58.697 58.000 0.045 0.000 1.233 32 F CB -0.006 39.012 39.000 0.031 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.975 112.223 108.800 -0.920 0.000 2.200 33 G HA2 -0.277 3.684 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.684 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 0.358 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.751 nan 8.290 nan 0.000 0.532 34 V N -0.266 119.547 119.914 -0.168 0.000 3.376 34 V HA 0.665 4.785 4.120 0.001 0.000 0.303 34 V C 1.189 177.166 176.094 -0.195 0.000 1.100 34 V CA 0.896 63.074 62.300 -0.203 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 -0.016 108.512 108.800 -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 -2.481 172.125 174.900 -0.489 0.000 1.427 35 G CA -0.757 44.121 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 -0.707 175.670 176.519 -0.238 0.000 1.062 36 W CA -0.594 56.628 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 3.500 124.202 120.570 0.219 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 1.943 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 4.015 124.610 120.500 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 55.218 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 1.835 121.608 119.800 -0.045 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.607 173.393 176.000 -0.001 0.000 0.902 39 Q CA -1.944 53.907 55.803 0.079 0.000 0.767 39 Q CB 2.333 31.244 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 0.044 0.000 1.209 40 P CA -0.979 62.129 63.100 0.013 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 0.987 178.326 177.300 0.065 0.000 1.182 41 P CA 1.181 64.322 63.100 0.069 0.000 0.761 41 P CB -0.076 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 0.358 45.492 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.154 120.587 120.400 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 -0.183 56.135 56.287 0.051 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 0.057 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 -0.014 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 55.117 54.840 0.166 0.000 0.819 45 L CB 0.607 42.775 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 0.132 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 1.180 30.958 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.250 127.616 121.300 0.110 0.000 2.216 47 W HA 0.192 4.852 4.660 0.001 0.000 0.326 47 W C -0.272 176.319 176.519 0.120 0.000 1.319 47 W CA 0.018 57.428 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 4.299 125.193 121.223 -0.549 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.809 177.181 176.870 -0.830 0.000 1.056 48 L CA 0.321 54.900 54.840 -0.435 0.000 0.847 48 L CB -0.550 41.430 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.257 121.786 122.820 -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 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 0.000 0.643 49 A CB 1.472 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 -0.037 120.331 120.570 -0.337 0.000 2.918 50 I HA 0.769 4.940 4.170 0.001 0.000 0.301 50 I C -1.932 174.001 176.117 -0.306 0.000 1.312 50 I CA -0.915 60.238 61.300 -0.245 0.000 1.007 50 I CB 1.857 39.795 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.203 125.543 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.629 174.227 176.117 -0.434 0.000 1.100 51 I CA -0.399 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.803 39.746 38.000 -0.095 0.000 1.239 51 I HN 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.549 123.810 120.300 -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 57.936 58.100 -0.089 0.000 1.192 52 Y CB 1.675 40.068 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 0.316 120.759 120.400 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 0.054 0.000 0.875 54 D CB -0.822 39.986 40.800 0.014 0.000 0.904 54 D HN 0.408 nan 8.370 nan 0.000 0.525 55 D N -0.764 119.692 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.859 175.498 176.300 0.096 0.000 1.140 55 D CA 0.993 55.047 54.000 0.091 0.000 0.937 55 D CB -1.212 39.632 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.484 120.960 120.400 0.126 0.000 2.382 56 D HA 0.396 5.037 4.640 0.001 0.000 0.245 56 D C -0.258 176.146 176.300 0.173 0.000 1.120 56 D CA 0.362 54.433 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 0.212 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 -0.555 175.975 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.988 34.400 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 -0.251 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.396 174.772 176.300 -0.220 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 -0.833 119.603 120.300 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 2.046 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 2.711 118.643 115.700 0.388 0.000 2.546 60 S HA 0.048 4.519 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 -0.784 57.662 58.200 0.409 0.000 1.069 60 S CB 0.623 63.980 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 1.678 179.040 177.300 0.103 0.000 1.150 61 P CA 0.989 64.178 63.100 0.148 0.000 0.832 61 P CB -0.015 31.758 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 -0.069 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 0.974 59.219 58.200 0.076 0.000 0.965 62 S CB -0.571 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 1.567 122.829 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.773 178.629 176.870 -0.025 0.000 1.165 63 L CA 0.228 55.084 54.840 0.026 0.000 0.978 63 L CB -1.685 40.398 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.169 119.862 118.700 -0.011 0.000 2.049 64 N HA -0.297 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 2.788 55.772 53.050 -0.110 0.000 0.870 64 N CB 0.344 38.817 38.487 -0.023 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 0.911 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 0.323 nan 8.240 nan 0.000 0.494 66 R N -0.025 120.402 120.500 -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 0.260 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 0.586 121.683 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.803 4.340 0.001 0.000 0.278 67 L C -0.354 176.341 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.165 54.840 -0.200 0.000 0.811 67 L CB 2.179 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 3.501 118.015 114.554 -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 61.823 62.100 0.064 0.000 0.975 68 T CB 1.981 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 2.375 123.145 120.570 0.333 0.000 2.530 69 I HA 0.775 4.946 4.170 0.001 0.000 0.297 69 I C -0.575 175.619 176.117 0.127 0.000 1.011 69 I CA -0.163 61.232 61.300 0.159 0.000 1.107 69 I CB 1.960 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 5.876 120.498 114.554 0.114 0.000 2.843 70 T HA 0.499 4.850 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 -0.742 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 1.431 121.892 120.400 0.101 0.000 2.395 71 K HA 0.649 4.969 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 -0.948 55.411 56.287 0.121 0.000 0.828 71 K CB 2.065 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 2.115 122.566 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.026 176.343 176.300 0.029 0.000 1.190 72 D CA -0.360 53.666 54.000 0.042 0.000 0.910 72 D CB 1.507 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 0.706 115.294 114.554 0.057 0.000 2.720 73 T HA -0.133 4.218 4.350 0.001 0.000 0.268 73 T C 1.817 176.522 174.700 0.010 0.000 1.037 73 T CA 1.271 63.412 62.100 0.069 0.000 1.144 73 T CB 0.139 69.055 68.868 0.081 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.798 116.494 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 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 0.666 58.849 58.200 -0.029 0.000 0.949 74 S CB -0.056 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 0.872 121.213 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.428 175.993 176.600 -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 2.406 120.875 118.700 -0.385 0.000 2.714 76 N HA -0.209 4.532 4.740 0.001 0.000 0.253 76 N C -1.223 173.563 175.510 -1.206 0.000 1.024 76 N CA 0.508 52.970 53.050 -0.980 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 -0.502 119.027 119.800 -0.453 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.119 174.982 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.009 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 1.583 121.661 119.914 0.274 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 2.071 34.074 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.616 125.694 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.677 175.475 176.094 0.097 0.000 1.038 79 V CA -0.687 61.727 62.300 0.191 0.000 0.887 79 V CB 1.893 33.765 31.823 0.082 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 -0.698 175.960 176.870 -0.353 0.000 0.996 80 L CA 0.014 54.613 54.840 -0.403 0.000 0.825 80 L CB 1.822 43.172 42.059 -1.181 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.361 125.149 119.914 -0.211 0.000 2.667 81 V HA 0.926 5.046 4.120 0.001 0.000 0.308 81 V C -0.471 175.516 176.094 -0.177 0.000 1.048 81 V CA -0.184 62.008 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 0.810 120.699 119.914 -0.041 0.000 3.216 82 V HA 0.872 4.993 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 1.439 33.240 31.823 -0.035 0.000 1.250 82 V HN 1.292 nan 8.190 nan 0.000 0.463 83 S N 1.017 116.714 115.700 -0.006 0.000 2.697 83 S HA 0.854 5.325 4.470 0.001 0.000 0.289 83 S C -2.394 172.208 174.600 0.003 0.000 1.149 83 S CA -1.084 57.111 58.200 -0.008 0.000 0.850 83 S CB 1.924 65.119 63.200 -0.008 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.491 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.019 0.000 1.150 84 P CA 1.758 64.856 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 -3.284 116.642 119.914 0.019 0.000 3.026 85 V HA -0.138 3.983 4.120 0.001 0.000 0.265 85 V C 1.254 177.380 176.094 0.054 0.000 1.121 85 V CA 1.811 64.129 62.300 0.031 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 1.280 121.722 120.400 0.071 0.000 2.349 86 D HA 0.035 4.676 4.640 0.001 0.000 0.224 86 D C 1.311 177.721 176.300 0.184 0.000 1.029 86 D CA 1.051 55.130 54.000 0.131 0.000 0.879 86 D CB 0.165 41.038 40.800 0.123 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.515 114.114 114.554 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 1.160 70.100 68.868 0.119 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.356 126.259 122.820 0.138 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 50.985 52.037 -0.037 0.000 0.651 88 A CB 0.749 19.567 19.000 -0.304 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.383 115.841 114.554 -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 62.573 62.100 -0.243 0.000 1.045 89 T CB -0.136 68.534 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.860 123.004 120.300 -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 -0.038 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 2.333 122.524 119.950 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 -1.182 56.969 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 0.978 119.426 118.600 -0.254 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.234 173.534 174.090 -0.537 0.000 1.183 92 c CA -0.738 55.079 56.329 -0.852 0.000 2.023 92 c CB 0.638 42.329 42.510 -1.365 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.573 123.002 122.820 -0.651 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.131 176.154 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.292 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.016 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.517 120.284 119.070 -0.505 0.000 2.525 94 H HA 0.557 5.114 4.556 0.001 0.000 0.339 94 H C -0.479 174.579 175.328 -0.450 0.000 1.109 94 H CA -0.020 55.693 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 0.713 nan 8.280 nan 0.000 0.533 95 R N 4.646 124.534 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.588 175.164 176.300 -0.912 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.166 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 1.159 121.351 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.477 176.300 -0.204 0.000 1.061 96 R CA 0.713 56.649 56.100 -0.273 0.000 1.133 96 R CB 0.887 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 2.226 110.945 108.800 -0.136 0.000 2.511 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.316 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.316 97 G C -2.477 172.411 174.900 -0.021 0.000 1.210 97 G CA -1.410 43.611 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.153 nan 4.420 nan 0.000 0.267 98 P C 0.699 178.089 177.300 0.150 0.000 1.200 98 P CA 0.055 63.219 63.100 0.106 0.000 0.772 98 P CB 0.564 32.369 31.700 0.174 0.000 0.855 99 T N 1.693 116.303 114.554 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 0.634 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 2.824 122.469 119.600 0.075 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 -0.948 54.334 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 2.250 122.705 120.400 0.091 0.000 2.249 101 D HA 0.018 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 0.313 nan 8.370 nan 0.000 0.505 102 V N 0.089 120.115 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.306 174.900 176.094 0.186 0.000 1.065 102 V CA -1.064 61.358 62.300 0.205 0.000 0.894 102 V CB 1.802 33.655 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.524 122.807 121.300 -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 -0.533 56.796 57.345 -0.026 0.000 1.206 103 W CB 1.695 31.092 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.277 109.258 108.800 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 0.589 175.716 174.900 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 -0.285 119.685 119.800 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 0.779 56.757 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 1.538 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 -0.084 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 -1.393 173.492 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.033 0.000 0.757 106 G HN 0.403 nan 8.290 nan 0.000 0.642 107 I N 1.373 121.925 120.570 -0.030 0.000 2.436 107 I HA 0.613 4.784 4.170 0.001 0.000 0.289 107 I C 0.352 176.498 176.117 0.048 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 0.359 4.709 4.350 0.001 0.000 0.296 108 T C -0.302 174.456 174.700 0.097 0.000 0.934 108 T CA -0.251 61.886 62.100 0.061 0.000 1.091 108 T CB 0.838 69.730 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.143 124.152 119.914 0.158 0.000 2.487 109 V HA 0.454 4.574 4.120 0.001 0.000 0.298 109 V C 0.216 176.403 176.094 0.156 0.000 1.028 109 V CA -0.838 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 6.102 120.741 114.554 0.142 0.000 2.779 110 T HA 0.631 4.981 4.350 0.001 0.000 0.280 110 T C -0.248 174.545 174.700 0.155 0.000 0.987 110 T CA -0.164 62.045 62.100 0.181 0.000 0.966 110 T CB 0.995 70.017 68.868 0.255 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.057 123.697 120.570 0.116 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.165 176.297 176.117 0.024 0.000 1.012 111 I CA -0.342 60.995 61.300 0.062 0.000 1.195 111 I CB 1.197 39.219 38.000 0.037 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 2.963 118.660 115.700 -0.005 0.000 2.537 112 S HA 0.283 4.753 4.470 0.001 0.000 0.271 112 S C 0.564 175.050 174.600 -0.189 0.000 1.148 112 S CA -0.389 57.724 58.200 -0.145 0.000 0.868 112 S CB 1.742 64.775 63.200 -0.278 0.000 1.115 112 S HN 0.651 nan 8.310 nan 0.000 0.461 113 S N 1.887 117.460 115.700 -0.212 0.000 2.501 113 S HA 0.139 4.610 4.470 0.001 0.000 0.220 113 S C 0.849 175.301 174.600 -0.247 0.000 0.997 113 S CA 0.153 58.249 58.200 -0.173 0.000 0.919 113 S CB -0.514 62.610 63.200 -0.126 0.000 0.778 113 S HN 0.727 nan 8.310 nan 0.000 0.523 114 T N 3.621 117.896 114.554 -0.465 0.000 2.946 114 T HA 0.148 4.498 4.350 0.001 0.000 0.312 114 T C 0.288 174.782 174.700 -0.344 0.000 1.066 114 T CA 0.422 62.226 62.100 -0.493 0.000 1.138 114 T CB 0.427 68.823 68.868 -0.785 0.000 1.014 114 T HN 0.342 nan 8.240 nan 0.000 0.544 115 S N 1.802 117.422 115.700 -0.133 0.000 2.652 115 S HA 0.297 4.768 4.470 0.001 0.000 0.270 115 S C 0.599 175.322 174.600 0.204 0.000 1.243 115 S CA -0.851 57.377 58.200 0.046 0.000 0.999 115 S CB 0.835 64.059 63.200 0.039 0.000 0.973 115 S HN 0.763 nan 8.310 nan 0.000 0.544 116 T N 2.929 117.651 114.554 0.280 0.000 2.923 116 T HA 0.117 4.468 4.350 0.001 0.000 0.304 116 T C 0.045 174.911 174.700 0.277 0.000 1.044 116 T CA 0.675 62.979 62.100 0.339 0.000 1.141 116 T CB -0.174 68.826 68.868 0.220 0.000 1.023 116 T HN 0.513 nan 8.240 nan 0.000 0.533 117 K N 1.419 122.028 120.400 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 1.414 34.019 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.611 112.506 108.800 0.159 0.000 2.503 118 G HA2 0.356 4.317 3.960 0.001 0.000 0.257 118 G HA3 0.356 4.317 3.960 0.001 0.000 0.257 118 G C -2.357 172.546 174.900 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 -0.368 176.878 177.300 -0.091 0.000 1.237 119 P CA -0.316 62.770 63.100 -0.024 0.000 0.793 119 P CB 1.374 33.011 31.700 -0.104 0.000 0.977 120 S N 0.375 115.991 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.124 174.110 174.600 -0.610 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.372 0.000 1.070 120 S CB 0.787 63.768 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.406 123.921 119.914 -0.664 0.000 2.384 121 V HA 0.542 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 -0.513 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.526 32.201 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.610 125.587 119.950 0.045 0.000 2.538 122 F HA 0.661 5.189 4.527 0.001 0.000 0.325 122 F C -2.174 173.665 175.800 0.066 0.000 1.066 122 F CA -2.666 55.363 58.000 0.049 0.000 0.946 122 F CB 2.266 41.295 39.000 0.047 0.000 1.199 122 F HN 0.286 nan 8.300 nan 0.000 0.473 123 P HA 0.285 nan 4.420 nan 0.000 0.278 123 P C -1.185 176.224 177.300 0.181 0.000 1.238 123 P CA -0.214 63.004 63.100 0.197 0.000 0.794 123 P CB 1.612 33.408 31.700 0.160 0.000 0.955 124 L N 2.080 123.407 121.223 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 -0.583 54.335 54.840 0.130 0.000 0.849 124 L CB 1.443 43.587 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.922 127.785 122.820 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 50.826 52.037 0.050 0.000 0.763 125 A CB 0.887 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 0.869 178.443 177.584 -0.017 0.000 1.638 134 A CA 0.817 52.848 52.037 -0.010 0.000 1.295 134 A CB -0.921 18.075 19.000 -0.007 0.000 1.106 134 A HN 1.354 nan 8.150 nan 0.000 0.648 135 A N 0.381 123.187 122.820 -0.023 0.000 2.302 135 A HA 0.784 5.105 4.320 0.001 0.000 0.285 135 A C 0.468 178.024 177.584 -0.046 0.000 1.105 135 A CA 0.202 52.217 52.037 -0.037 0.000 0.816 135 A CB 0.626 19.603 19.000 -0.038 0.000 1.067 135 A HN 1.506 nan 8.150 nan 0.000 0.489 136 A N 0.177 122.954 122.820 -0.072 0.000 2.356 136 A HA 0.862 5.183 4.320 0.001 0.000 0.323 136 A C -0.075 177.433 177.584 -0.126 0.000 1.119 136 A CA -0.028 51.960 52.037 -0.082 0.000 0.790 136 A CB 1.335 20.286 19.000 -0.083 0.000 1.273 136 A HN 2.277 nan 8.150 nan 0.000 0.452 137 A N 1.024 123.777 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.607 176.895 177.584 -0.137 0.000 1.075 137 A CA -0.454 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 -0.890 120.215 121.223 -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 1.499 43.481 42.059 -0.129 0.000 1.502 138 L HN 1.359 nan 8.230 nan 0.000 0.406 139 G N -0.861 108.016 108.800 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 -0.332 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 -0.665 118.210 118.600 0.458 0.000 2.698 140 c HA 0.731 5.301 4.570 0.001 0.000 0.309 140 c C -0.780 173.443 174.090 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 0.821 nan 8.230 nan 0.000 0.474 141 L N 3.949 125.287 121.223 0.191 0.000 2.294 141 L HA 0.668 5.008 4.340 0.001 0.000 0.283 141 L C -0.645 176.313 176.870 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 5.633 125.631 119.914 0.140 0.000 2.304 142 V HA 0.362 4.483 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 0.320 32.187 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.010 123.501 120.400 0.152 0.000 2.164 143 K HA 0.397 4.718 4.320 0.001 0.000 0.258 143 K C -0.540 176.167 176.600 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 2.142 122.616 120.400 0.124 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.226 175.145 176.300 0.119 0.000 1.123 144 D CA 1.201 55.245 54.000 0.074 0.000 0.719 144 D CB -1.477 39.374 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.707 118.623 120.300 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 -1.680 56.395 58.100 -0.042 0.000 1.080 145 Y CB 1.684 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 2.886 122.980 119.950 0.241 0.000 2.672 146 F HA 0.610 5.138 4.527 0.001 0.000 0.311 146 F C -3.001 173.076 175.800 0.463 0.000 1.113 146 F CA -1.856 56.356 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 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.993 176.263 177.300 -0.073 0.000 1.304 147 P CA -0.259 62.347 63.100 -0.822 0.000 0.759 147 P CB 1.195 32.341 31.700 -0.923 0.000 1.385 148 E N 0.181 120.190 120.200 -0.318 0.000 2.392 148 E HA 0.222 4.573 4.350 0.001 0.000 0.259 148 E C -1.708 174.836 176.600 -0.095 0.000 1.108 148 E CA -0.848 55.419 56.400 -0.222 0.000 0.916 148 E CB -0.224 29.217 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 -1.122 176.166 177.300 -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 -0.460 119.396 119.914 -0.097 0.000 2.962 150 V HA 0.649 4.770 4.120 0.001 0.000 0.313 150 V C -0.762 175.263 176.094 -0.115 0.000 1.099 150 V CA -0.446 61.746 62.300 -0.181 0.000 0.971 150 V CB 2.157 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 2.576 117.066 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.951 173.693 174.700 -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 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.635 122.507 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.927 4.120 0.001 0.000 0.308 152 V C -0.090 175.949 176.094 -0.091 0.000 1.062 152 V CA -0.712 61.520 62.300 -0.112 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 2.523 118.114 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.301 4.470 0.001 0.000 0.285 153 S C -1.795 172.622 174.600 -0.304 0.000 1.138 153 S CA -0.819 57.326 58.200 -0.091 0.000 0.855 153 S CB 1.938 65.114 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.754 122.065 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.273 176.264 176.519 0.029 0.000 1.051 154 W CA -0.230 57.139 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 1.909 120.722 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.249 175.786 175.510 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 -2.702 113.000 115.700 0.003 0.000 3.350 156 S HA -0.187 4.283 4.470 0.001 0.000 0.341 156 S C 1.428 176.031 174.600 0.005 0.000 1.176 156 S CA 2.030 60.222 58.200 -0.012 0.000 0.972 156 S CB -1.497 61.696 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 0.701 175.632 174.900 0.052 0.000 0.994 157 G CA 0.743 45.867 45.100 0.040 0.000 0.644 157 G HN 1.598 nan 8.290 nan 0.000 0.508 158 A N -0.483 122.372 122.820 0.057 0.000 2.123 158 A HA 0.625 4.945 4.320 0.001 0.000 0.214 158 A C 1.129 178.755 177.584 0.070 0.000 1.152 158 A CA 0.912 52.978 52.037 0.050 0.000 0.728 158 A CB 0.124 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 1.240 122.537 121.223 0.123 0.000 2.265 159 L HA 0.332 4.673 4.340 0.001 0.000 0.289 159 L C 0.927 177.872 176.870 0.125 0.000 1.033 159 L CA 0.367 55.291 54.840 0.139 0.000 0.814 159 L CB 1.639 43.844 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 0.051 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 0.280 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 1.202 116.876 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.964 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 0.232 63.403 63.200 -0.048 0.000 0.899 161 S HN 1.658 nan 8.310 nan 0.000 0.493 162 G N 1.529 110.199 108.800 -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 -0.007 44.906 45.100 -0.312 0.000 0.652 162 G HN 1.175 nan 8.290 nan 0.000 0.531 163 V N 0.723 120.390 119.914 -0.413 0.000 2.498 163 V HA 0.561 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 -0.287 61.788 62.300 -0.374 0.000 0.967 163 V CB 1.276 33.010 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 -0.466 174.692 175.328 -0.283 0.000 0.973 164 H CA -0.465 55.412 56.048 -0.285 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 4.791 119.287 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.199 174.424 174.700 -0.130 0.000 0.997 165 T CA -0.568 61.539 62.100 0.012 0.000 0.949 165 T CB -0.079 68.846 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.852 124.878 119.950 0.125 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 -2.237 55.818 58.000 0.090 0.000 1.218 166 F CB 0.057 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 -0.948 176.474 177.300 0.203 0.000 1.216 167 P CA -0.350 62.853 63.100 0.171 0.000 0.776 167 P CB 0.788 32.568 31.700 0.133 0.000 0.881 168 A N 2.963 125.891 122.820 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 51.832 52.037 0.206 0.000 0.781 168 A CB -0.051 19.060 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.518 120.552 119.914 0.199 0.000 2.667 169 V HA 0.630 4.750 4.120 0.001 0.000 0.308 169 V C -0.043 176.136 176.094 0.140 0.000 1.048 169 V CA -0.976 61.415 62.300 0.153 0.000 0.928 169 V CB 1.471 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 3.731 124.979 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.394 177.178 176.870 -0.144 0.000 1.059 170 L CA -0.168 54.536 54.840 -0.227 0.000 0.816 170 L CB 1.161 43.067 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.570 121.277 119.800 -0.155 0.000 2.382 171 Q HA 0.061 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 -0.097 0.000 0.916 171 Q CB 0.869 29.561 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.459 115.197 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.285 4.470 0.001 0.000 0.236 172 S C 1.795 176.343 174.600 -0.085 0.000 1.007 172 S CA 1.228 59.386 58.200 -0.070 0.000 0.965 172 S CB -0.378 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 0.829 116.475 115.700 -0.090 0.000 2.481 173 S HA 0.321 4.792 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 0.729 58.870 58.200 -0.099 0.000 0.942 173 S CB -0.863 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.251 108.937 108.800 -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 -0.347 0.000 0.986 174 G CA 0.119 45.050 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 0.725 5.065 4.340 0.001 0.000 0.271 175 L C 0.433 177.144 176.870 -0.264 0.000 1.013 175 L CA -1.582 53.157 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 0.206 120.312 120.300 -0.323 0.000 2.334 176 Y HA 0.506 5.056 4.550 0.001 0.000 0.325 176 Y C 0.549 176.153 175.900 -0.493 0.000 1.308 176 Y CA -0.025 57.778 58.100 -0.494 0.000 1.389 176 Y CB 1.743 39.689 38.460 -0.856 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.533 117.212 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.074 172.640 174.600 0.190 0.000 1.149 177 S CA -0.675 57.581 58.200 0.094 0.000 0.888 177 S CB 0.590 63.837 63.200 0.079 0.000 1.110 177 S HN 0.628 nan 8.310 nan 0.000 0.463 178 L N 1.662 123.045 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.625 176.387 176.870 0.237 0.000 1.006 178 L CA -0.514 54.478 54.840 0.254 0.000 0.832 178 L CB 1.512 43.749 42.059 0.296 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.249 116.107 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.459 174.403 174.600 0.436 0.000 1.086 179 S CA -0.370 58.001 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 1.147 nan 8.310 nan 0.000 0.507 180 S N 0.893 116.846 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.617 174.286 174.600 0.506 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.436 63.923 63.200 0.479 0.000 1.017 180 S HN 1.582 nan 8.310 nan 0.000 0.487 181 V N 2.368 122.484 119.914 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 -0.287 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 0.172 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.454 120.061 119.914 -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 2.347 33.555 31.823 -1.025 0.000 1.024 182 V HN 1.224 nan 8.190 nan 0.000 0.426 183 T N 5.914 120.275 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.542 174.022 174.700 -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 -3.271 58.944 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 0.131 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 0.426 63.517 63.100 -0.015 0.000 0.763 185 P CB 0.918 32.620 31.700 0.003 0.000 0.810 186 S N 2.218 117.908 115.700 -0.016 0.000 2.559 186 S HA -0.134 4.336 4.470 0.001 0.000 0.250 186 S C 1.497 176.102 174.600 0.008 0.000 0.977 186 S CA 1.652 59.845 58.200 -0.012 0.000 0.958 186 S CB -0.703 62.491 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 0.530 58.748 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 2.193 117.939 115.700 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 58.848 58.200 0.142 0.000 0.991 188 S CB -0.816 62.511 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 -0.871 173.457 174.700 -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 0.537 120.916 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.545 176.618 175.900 0.289 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.251 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 3.160 117.920 114.554 0.343 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.561 174.015 174.700 -0.206 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.005 68.878 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.404 122.640 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.069 173.834 174.090 -0.542 0.000 1.266 196 c CA -1.060 54.591 56.329 -1.129 0.000 2.028 196 c CB -1.190 40.501 42.510 -1.365 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.843 120.271 118.700 -0.454 0.000 2.469 197 N HA 0.575 5.315 4.740 0.001 0.000 0.253 197 N C -0.974 174.392 175.510 -0.240 0.000 0.970 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.940 197 N CB 1.656 40.037 38.487 -0.178 0.000 1.128 197 N HN 0.635 nan 8.380 nan 0.000 0.503 198 V N 2.028 121.823 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.224 175.791 176.094 -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 0.794 nan 8.190 nan 0.000 0.440 199 N N 1.740 120.369 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.028 4.740 0.001 0.000 0.291 199 N C -1.264 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.450 53.050 -0.086 0.000 0.890 199 N CB 1.099 39.536 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.770 123.739 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.385 175.649 175.328 -0.106 0.000 1.201 200 H CA -0.564 55.374 56.048 -0.183 0.000 1.277 200 H CB 0.763 30.399 29.762 -0.210 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.528 123.760 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.209 4.320 0.001 0.000 0.210 201 K C -0.902 175.508 176.600 -0.317 0.000 1.049 201 K CA 1.044 57.187 56.287 -0.241 0.000 0.927 201 K CB -1.197 31.199 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 1.156 178.317 177.300 -0.231 0.000 1.154 202 P CA 2.021 64.882 63.100 -0.398 0.000 0.872 202 P CB -0.022 31.366 31.700 -0.521 0.000 0.790 203 S N -3.497 112.066 115.700 -0.230 0.000 2.554 203 S HA 0.119 4.590 4.470 0.001 0.000 0.226 203 S C 0.300 174.911 174.600 0.019 0.000 0.980 203 S CA -0.437 57.785 58.200 0.037 0.000 0.939 203 S CB -0.904 62.454 63.200 0.263 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.415 120.089 118.700 -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 -1.810 36.666 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.265 115.825 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.271 174.961 174.700 -0.017 0.000 1.033 205 T CA -0.596 61.513 62.100 0.015 0.000 0.991 205 T CB 1.651 70.552 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 -1.006 175.557 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.212 34.681 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.244 122.108 119.914 -0.083 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.652 176.094 -0.108 0.000 1.099 207 V CA -0.978 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.324 34.083 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.392 123.737 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.084 4.640 0.001 0.000 0.245 208 D C -0.654 175.593 176.300 -0.088 0.000 1.069 208 D CA -0.408 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.633 43.386 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.237 122.572 120.400 -0.108 0.000 2.535 209 K HA 0.304 4.625 4.320 0.001 0.000 0.253 209 K C -0.567 176.022 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.802 34.268 32.500 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.264 123.781 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.229 176.300 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 5.285 125.325 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.361 175.861 176.094 0.214 0.000 1.025 211 V CA -0.604 61.826 62.300 0.217 0.000 0.859 211 V CB 1.417 33.421 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.530 124.822 120.200 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 0.295 nan 8.360 nan 0.000 0.455 213 P HA -0.085 nan 4.420 nan 0.000 0.238 213 P C -0.020 177.309 177.300 0.047 0.000 1.729 213 P CA 0.114 63.247 63.100 0.055 0.000 1.055 213 P CB -0.211 31.518 31.700 0.048 0.000 1.980 214 K N -0.185 120.245 120.400 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 1.874 58.187 56.287 0.042 0.000 0.725 214 K CB -2.322 30.200 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.956 114.761 115.700 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 1.162 59.376 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