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 3idn_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAXXXXX XXXXTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVXXXXXX XXTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 0.000 176.324 176.300 0.041 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.316 30.300 0.026 0.000 0.687 2 I N 3.793 124.382 120.570 0.031 0.000 2.353 2 I HA 0.363 4.534 4.170 0.001 0.000 0.293 2 I C 0.239 176.406 176.117 0.083 0.000 0.992 2 I CA -0.374 60.965 61.300 0.066 0.000 1.268 2 I CB 1.954 39.919 38.000 -0.057 0.000 1.387 2 I HN 0.689 nan 8.210 nan 0.000 0.478 3 T N 4.332 118.965 114.554 0.131 0.000 2.916 3 T HA 0.799 5.150 4.350 0.001 0.000 0.305 3 T C -0.903 173.902 174.700 0.174 0.000 1.119 3 T CA -0.803 61.371 62.100 0.123 0.000 1.008 3 T CB 1.869 70.789 68.868 0.086 0.000 1.129 3 T HN 0.258 nan 8.240 nan 0.000 0.480 4 L N 1.049 122.367 121.223 0.158 0.000 2.393 4 L HA 0.817 5.158 4.340 0.001 0.000 0.260 4 L C -0.489 176.454 176.870 0.121 0.000 1.002 4 L CA -0.834 54.107 54.840 0.168 0.000 0.818 4 L CB 2.399 44.544 42.059 0.143 0.000 1.369 4 L HN 0.895 nan 8.230 nan 0.000 0.412 5 K N 1.103 121.565 120.400 0.103 0.000 2.553 5 K HA 0.558 4.879 4.320 0.001 0.000 0.250 5 K C -1.429 175.231 176.600 0.100 0.000 0.953 5 K CA -0.585 55.760 56.287 0.096 0.000 0.800 5 K CB 1.764 34.311 32.500 0.077 0.000 1.243 5 K HN 0.592 nan 8.250 nan 0.000 0.435 6 E N 1.150 121.427 120.200 0.127 0.000 2.313 6 E HA 0.334 4.684 4.350 0.001 0.000 0.272 6 E C -0.876 175.817 176.600 0.155 0.000 1.038 6 E CA -0.324 56.193 56.400 0.195 0.000 0.863 6 E CB 1.617 31.481 29.700 0.273 0.000 1.060 6 E HN 0.558 nan 8.360 nan 0.000 0.402 7 S N 0.347 116.143 115.700 0.161 0.000 2.556 7 S HA 0.935 5.405 4.470 0.001 0.000 0.271 7 S C -0.094 174.546 174.600 0.066 0.000 1.135 7 S CA -0.303 57.952 58.200 0.092 0.000 0.858 7 S CB 2.058 65.296 63.200 0.064 0.000 1.114 7 S HN 0.824 nan 8.310 nan 0.000 0.468 8 G N 0.784 109.600 108.800 0.027 0.000 2.327 8 G HA2 0.485 4.445 3.960 0.001 0.000 0.291 8 G HA3 0.485 4.445 3.960 0.001 0.000 0.291 8 G C -3.493 171.398 174.900 -0.015 0.000 1.290 8 G CA -0.586 44.507 45.100 -0.012 0.000 0.857 8 G HN 0.769 nan 8.290 nan 0.000 0.520 9 P HA 0.323 nan 4.420 nan 0.000 0.281 9 P C -1.991 175.306 177.300 -0.006 0.000 1.252 9 P CA -1.247 61.843 63.100 -0.016 0.000 0.778 9 P CB 1.939 33.626 31.700 -0.023 0.000 0.895 10 P HA 0.042 nan 4.420 nan 0.000 0.225 10 P C 0.026 177.361 177.300 0.058 0.000 1.156 10 P CA 0.744 63.863 63.100 0.032 0.000 0.787 10 P CB 0.460 32.177 31.700 0.028 0.000 0.802 11 L N -0.553 120.710 121.223 0.065 0.000 2.386 11 L HA 0.493 4.834 4.340 0.001 0.000 0.271 11 L C -0.378 176.533 176.870 0.069 0.000 0.993 11 L CA -0.764 54.144 54.840 0.112 0.000 0.819 11 L CB 2.436 44.600 42.059 0.175 0.000 1.294 11 L HN -0.327 nan 8.230 nan 0.000 0.414 12 V N 2.880 122.831 119.914 0.062 0.000 2.888 12 V HA 0.506 4.626 4.120 0.001 0.000 0.309 12 V C -0.708 175.392 176.094 0.010 0.000 1.114 12 V CA -0.933 61.377 62.300 0.016 0.000 0.940 12 V CB 2.869 34.680 31.823 -0.021 0.000 1.021 12 V HN 0.682 nan 8.190 nan 0.000 0.426 13 K N 4.901 125.293 120.400 -0.013 0.000 2.118 13 K HA 0.498 4.819 4.320 0.001 0.000 0.267 13 K C -2.643 173.935 176.600 -0.037 0.000 0.991 13 K CA -1.627 54.640 56.287 -0.034 0.000 0.916 13 K CB 1.103 33.579 32.500 -0.041 0.000 1.041 13 K HN 0.358 nan 8.250 nan 0.000 0.455 14 P HA -0.157 nan 4.420 nan 0.000 0.266 14 P C 0.242 177.520 177.300 -0.037 0.000 1.186 14 P CA 1.032 64.108 63.100 -0.039 0.000 0.767 14 P CB 0.397 32.070 31.700 -0.046 0.000 0.820 15 T N -1.956 112.578 114.554 -0.034 0.000 8.466 15 T HA -0.277 4.074 4.350 0.001 0.000 0.319 15 T C 0.421 175.099 174.700 -0.037 0.000 2.022 15 T CA 1.078 63.157 62.100 -0.034 0.000 3.147 15 T CB -2.164 66.684 68.868 -0.032 0.000 2.153 15 T HN 0.534 nan 8.240 nan 0.000 1.109 16 Q N 1.247 121.023 119.800 -0.039 0.000 2.407 16 Q HA 0.540 4.881 4.340 0.001 0.000 0.214 16 Q C -0.079 175.889 176.000 -0.053 0.000 1.043 16 Q CA 0.098 55.876 55.803 -0.042 0.000 0.983 16 Q CB 0.587 29.302 28.738 -0.039 0.000 1.211 16 Q HN 0.450 nan 8.270 nan 0.000 0.564 17 T N 1.561 116.080 114.554 -0.058 0.000 2.795 17 T HA 0.418 4.769 4.350 0.001 0.000 0.282 17 T C -0.986 173.659 174.700 -0.092 0.000 0.980 17 T CA -0.559 61.497 62.100 -0.074 0.000 1.012 17 T CB 0.561 69.389 68.868 -0.067 0.000 0.936 17 T HN 0.249 nan 8.240 nan 0.000 0.457 18 L N 3.856 125.003 121.223 -0.127 0.000 2.296 18 L HA 0.613 4.954 4.340 0.001 0.000 0.286 18 L C -0.353 176.396 176.870 -0.202 0.000 1.023 18 L CA 0.125 54.862 54.840 -0.171 0.000 0.812 18 L CB 1.408 43.327 42.059 -0.232 0.000 1.223 18 L HN 0.551 nan 8.230 nan 0.000 0.421 19 T N 6.645 121.093 114.554 -0.178 0.000 2.791 19 T HA 0.579 4.929 4.350 0.001 0.000 0.288 19 T C -0.430 174.156 174.700 -0.191 0.000 0.999 19 T CA -0.271 61.725 62.100 -0.174 0.000 0.952 19 T CB 0.650 69.457 68.868 -0.103 0.000 0.938 19 T HN 0.440 nan 8.240 nan 0.000 0.444 20 L N 2.908 123.964 121.223 -0.277 0.000 2.329 20 L HA 0.623 4.963 4.340 0.001 0.000 0.279 20 L C 0.166 177.018 176.870 -0.030 0.000 1.014 20 L CA -0.808 53.888 54.840 -0.240 0.000 0.814 20 L CB 2.020 43.728 42.059 -0.584 0.000 1.257 20 L HN 0.534 nan 8.230 nan 0.000 0.424 21 T N 0.889 115.542 114.554 0.165 0.000 2.807 21 T HA 0.262 4.612 4.350 0.001 0.000 0.279 21 T C -0.908 174.016 174.700 0.373 0.000 0.993 21 T CA -0.355 61.898 62.100 0.256 0.000 0.970 21 T CB 1.582 70.519 68.868 0.116 0.000 0.950 21 T HN 0.609 nan 8.240 nan 0.000 0.441 22 c N 3.902 122.727 118.600 0.376 0.000 2.271 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.092 174.269 174.090 0.144 0.000 1.245 22 c CA -0.389 56.056 56.329 0.193 0.000 1.548 22 c CB -1.113 41.388 42.510 -0.015 0.000 2.214 22 c HN 0.892 nan 8.230 nan 0.000 0.477 23 S N 5.650 121.390 115.700 0.066 0.000 2.451 23 S HA 0.838 5.308 4.470 0.001 0.000 0.301 23 S C -0.655 173.926 174.600 -0.031 0.000 1.116 23 S CA -0.402 57.743 58.200 -0.092 0.000 1.093 23 S CB 0.845 63.995 63.200 -0.085 0.000 1.017 23 S HN 0.748 nan 8.310 nan 0.000 0.482 24 F N -0.411 119.469 119.950 -0.116 0.000 2.650 24 F HA 0.933 5.461 4.527 0.001 0.000 0.320 24 F C -0.287 175.360 175.800 -0.254 0.000 1.091 24 F CA -1.129 56.771 58.000 -0.167 0.000 0.962 24 F CB 1.069 39.937 39.000 -0.220 0.000 1.363 24 F HN 0.510 nan 8.300 nan 0.000 0.482 25 S N -1.495 114.241 115.700 0.059 0.000 2.579 25 S HA 0.728 5.198 4.470 0.001 0.000 0.272 25 S C 0.009 174.636 174.600 0.045 0.000 1.141 25 S CA -0.497 57.691 58.200 -0.021 0.000 0.843 25 S CB 1.106 64.291 63.200 -0.024 0.000 1.122 25 S HN 2.324 nan 8.310 nan 0.000 0.468 26 G N 0.034 108.857 108.800 0.039 0.000 2.213 26 G HA2 -0.075 3.886 3.960 0.001 0.000 0.236 26 G HA3 -0.075 3.886 3.960 0.001 0.000 0.236 26 G C -0.216 174.808 174.900 0.208 0.000 0.991 26 G CA 0.413 45.579 45.100 0.109 0.000 0.629 26 G HN 1.931 nan 8.290 nan 0.000 0.517 27 F N -0.914 119.086 119.950 0.084 0.000 2.741 27 F HA 0.853 5.380 4.527 0.001 0.000 0.313 27 F C -0.611 175.307 175.800 0.196 0.000 1.153 27 F CA -0.830 57.212 58.000 0.069 0.000 0.931 27 F CB 1.194 40.170 39.000 -0.041 0.000 1.335 27 F HN 0.414 nan 8.300 nan 0.000 0.460 28 S N 0.842 116.731 115.700 0.316 0.000 2.536 28 S HA 0.583 5.053 4.470 0.001 0.000 0.298 28 S C -0.589 174.220 174.600 0.349 0.000 1.083 28 S CA -0.523 57.826 58.200 0.249 0.000 0.995 28 S CB 1.587 64.890 63.200 0.170 0.000 1.058 28 S HN 0.810 nan 8.310 nan 0.000 0.488 29 L N 4.286 125.701 121.223 0.320 0.000 2.682 29 L HA 0.332 4.672 4.340 0.001 0.000 0.240 29 L C 1.475 178.454 176.870 0.181 0.000 1.178 29 L CA 0.779 55.776 54.840 0.261 0.000 0.970 29 L CB -0.664 41.570 42.059 0.292 0.000 1.179 29 L HN 0.797 nan 8.230 nan 0.000 0.435 30 S N -4.159 111.646 115.700 0.174 0.000 2.603 30 S HA 0.237 4.708 4.470 0.001 0.000 0.232 30 S C 0.327 175.016 174.600 0.149 0.000 1.016 30 S CA -0.642 57.640 58.200 0.138 0.000 0.976 30 S CB 0.126 63.396 63.200 0.116 0.000 0.921 30 S HN 0.216 nan 8.310 nan 0.000 0.516 31 D N 2.308 122.810 120.400 0.171 0.000 2.345 31 D HA 0.234 4.875 4.640 0.001 0.000 0.247 31 D C -0.362 176.035 176.300 0.161 0.000 1.108 31 D CA -0.419 53.689 54.000 0.180 0.000 0.894 31 D CB 0.344 41.263 40.800 0.199 0.000 1.203 31 D HN 0.281 nan 8.370 nan 0.000 0.430 32 F N 1.521 121.508 119.950 0.062 0.000 2.593 32 F HA 0.193 4.721 4.527 0.001 0.000 0.393 32 F C 1.633 177.453 175.800 0.033 0.000 1.037 32 F CA 0.844 58.869 58.000 0.042 0.000 1.195 32 F CB 0.006 39.023 39.000 0.028 0.000 1.034 32 F HN 0.583 nan 8.300 nan 0.000 0.552 33 G N 3.900 112.154 108.800 -0.910 0.000 2.180 33 G HA2 -0.264 3.697 3.960 0.001 0.000 0.263 33 G HA3 -0.264 3.697 3.960 0.001 0.000 0.263 33 G C 0.190 174.935 174.900 -0.259 0.000 0.989 33 G CA 0.276 44.948 45.100 -0.712 0.000 0.692 33 G HN 0.760 nan 8.290 nan 0.000 0.526 34 V N -0.237 119.578 119.914 -0.164 0.000 3.319 34 V HA 0.733 4.853 4.120 0.001 0.000 0.303 34 V C 1.143 177.122 176.094 -0.192 0.000 1.094 34 V CA 0.807 62.988 62.300 -0.199 0.000 1.106 34 V CB 1.433 33.175 31.823 -0.134 0.000 1.099 34 V HN 1.346 nan 8.190 nan 0.000 0.476 35 G N 0.189 108.723 108.800 -0.444 0.000 2.506 35 G HA2 0.481 4.442 3.960 0.001 0.000 0.292 35 G HA3 0.481 4.442 3.960 0.001 0.000 0.292 35 G C -2.498 172.119 174.900 -0.472 0.000 1.425 35 G CA -0.755 44.124 45.100 -0.368 0.000 0.788 35 G HN 0.537 nan 8.290 nan 0.000 0.490 36 W N -0.398 120.703 121.300 -0.332 0.000 2.785 36 W HA 0.758 5.419 4.660 0.001 0.000 0.333 36 W C -0.707 175.677 176.519 -0.225 0.000 1.062 36 W CA -0.589 56.635 57.345 -0.202 0.000 1.233 36 W CB 2.303 31.690 29.460 -0.121 0.000 1.413 36 W HN 0.366 nan 8.180 nan 0.000 0.489 37 I N 3.478 124.184 120.570 0.226 0.000 2.686 37 I HA 0.494 4.665 4.170 0.001 0.000 0.295 37 I C -0.181 176.139 176.117 0.339 0.000 1.114 37 I CA -1.183 60.264 61.300 0.244 0.000 1.038 37 I CB 1.898 40.086 38.000 0.314 0.000 1.238 37 I HN 0.366 nan 8.210 nan 0.000 0.420 38 R N 4.372 124.962 120.500 0.151 0.000 2.892 38 R HA 0.764 5.105 4.340 0.001 0.000 0.265 38 R C -1.322 175.002 176.300 0.040 0.000 1.025 38 R CA -0.762 55.259 56.100 -0.131 0.000 0.982 38 R CB 2.061 32.002 30.300 -0.599 0.000 1.185 38 R HN 0.713 nan 8.270 nan 0.000 0.484 39 Q N 2.191 121.970 119.800 -0.034 0.000 2.483 39 Q HA 0.383 4.724 4.340 0.001 0.000 0.245 39 Q C -2.631 173.373 176.000 0.006 0.000 0.902 39 Q CA -1.938 53.913 55.803 0.080 0.000 0.767 39 Q CB 2.404 31.311 28.738 0.281 0.000 1.341 39 Q HN 0.446 nan 8.270 nan 0.000 0.453 40 P HA 0.096 nan 4.420 nan 0.000 0.269 40 P C -2.564 174.765 177.300 0.047 0.000 1.209 40 P CA -0.831 62.281 63.100 0.019 0.000 0.776 40 P CB 0.031 31.748 31.700 0.028 0.000 0.876 41 P HA -0.078 nan 4.420 nan 0.000 0.262 41 P C 0.936 178.275 177.300 0.066 0.000 1.182 41 P CA 1.161 64.303 63.100 0.070 0.000 0.761 41 P CB 0.022 31.773 31.700 0.086 0.000 0.795 42 G N 2.187 111.026 108.800 0.064 0.000 2.189 42 G HA2 -0.257 3.703 3.960 0.001 0.000 0.267 42 G HA3 -0.257 3.703 3.960 0.001 0.000 0.267 42 G C 0.336 175.267 174.900 0.051 0.000 0.975 42 G CA 0.351 45.485 45.100 0.057 0.000 0.644 42 G HN 0.585 nan 8.290 nan 0.000 0.537 43 K N 0.140 120.572 120.400 0.054 0.000 2.416 43 K HA 0.777 5.098 4.320 0.001 0.000 0.244 43 K C 0.812 177.445 176.600 0.055 0.000 1.044 43 K CA -0.183 56.134 56.287 0.050 0.000 0.972 43 K CB 1.196 33.725 32.500 0.048 0.000 1.286 43 K HN 0.392 nan 8.250 nan 0.000 0.500 44 A N 0.727 123.579 122.820 0.054 0.000 2.259 44 A HA 0.376 4.697 4.320 0.001 0.000 0.278 44 A C -0.036 177.599 177.584 0.085 0.000 1.107 44 A CA -0.470 51.602 52.037 0.059 0.000 0.828 44 A CB -0.007 19.025 19.000 0.053 0.000 1.111 44 A HN 0.542 nan 8.150 nan 0.000 0.498 45 L N 0.401 121.682 121.223 0.097 0.000 2.397 45 L HA 0.356 4.697 4.340 0.001 0.000 0.271 45 L C 0.566 177.535 176.870 0.165 0.000 1.148 45 L CA 0.138 55.069 54.840 0.152 0.000 0.825 45 L CB 0.685 42.840 42.059 0.161 0.000 1.117 45 L HN 0.843 nan 8.230 nan 0.000 0.456 46 E N 2.288 122.601 120.200 0.187 0.000 2.218 46 E HA 0.136 4.487 4.350 0.001 0.000 0.263 46 E C -1.555 175.198 176.600 0.255 0.000 0.879 46 E CA -0.802 55.714 56.400 0.193 0.000 0.762 46 E CB 1.199 30.973 29.700 0.124 0.000 1.166 46 E HN 0.470 nan 8.360 nan 0.000 0.415 47 W N 6.222 127.585 121.300 0.106 0.000 2.216 47 W HA 0.188 4.849 4.660 0.001 0.000 0.326 47 W C -0.289 176.300 176.519 0.117 0.000 1.319 47 W CA 0.011 57.419 57.345 0.106 0.000 1.213 47 W CB 0.604 30.109 29.460 0.076 0.000 1.171 47 W HN 0.679 nan 8.180 nan 0.000 0.557 48 L N 4.243 125.168 121.223 -0.496 0.000 2.519 48 L HA 0.571 4.912 4.340 0.001 0.000 0.194 48 L C 0.826 177.231 176.870 -0.776 0.000 1.072 48 L CA 0.343 54.945 54.840 -0.396 0.000 0.845 48 L CB -0.581 41.408 42.059 -0.118 0.000 1.138 48 L HN 0.512 nan 8.230 nan 0.000 0.487 49 A N -0.357 121.754 122.820 -1.182 0.000 2.544 49 A HA 0.676 4.996 4.320 0.001 0.000 0.291 49 A C -1.964 175.216 177.584 -0.674 0.000 1.055 49 A CA -0.329 51.128 52.037 -0.968 0.000 0.651 49 A CB 1.544 20.316 19.000 -0.380 0.000 1.296 49 A HN 0.026 nan 8.150 nan 0.000 0.431 50 I N -0.047 120.303 120.570 -0.366 0.000 2.918 50 I HA 0.766 4.936 4.170 0.001 0.000 0.301 50 I C -1.947 173.980 176.117 -0.316 0.000 1.312 50 I CA -0.920 60.224 61.300 -0.259 0.000 1.007 50 I CB 1.841 39.778 38.000 -0.104 0.000 1.281 50 I HN 0.875 nan 8.210 nan 0.000 0.440 51 I N 5.416 125.752 120.570 -0.390 0.000 2.619 51 I HA 0.493 4.663 4.170 0.001 0.000 0.292 51 I C -1.626 174.231 176.117 -0.433 0.000 1.100 51 I CA -0.387 60.743 61.300 -0.283 0.000 1.043 51 I CB 1.814 39.756 38.000 -0.097 0.000 1.239 51 I HN 0.548 nan 8.210 nan 0.000 0.420 52 Y N 3.604 123.866 120.300 -0.063 0.000 2.534 52 Y HA 0.262 4.813 4.550 0.001 0.000 0.329 52 Y C 1.555 177.426 175.900 -0.048 0.000 1.154 52 Y CA -0.086 57.962 58.100 -0.087 0.000 1.192 52 Y CB 1.646 40.039 38.460 -0.111 0.000 1.275 52 Y HN 0.604 nan 8.280 nan 0.000 0.491 53 S N -0.127 115.639 115.700 0.110 0.000 2.419 53 S HA -0.203 4.267 4.470 0.001 0.000 0.233 53 S C 1.151 175.801 174.600 0.084 0.000 1.016 53 S CA 1.721 59.973 58.200 0.086 0.000 0.974 53 S CB -0.528 62.716 63.200 0.072 0.000 0.786 53 S HN 0.833 nan 8.310 nan 0.000 0.492 54 D N 0.161 120.604 120.400 0.072 0.000 2.336 54 D HA 0.039 4.679 4.640 0.001 0.000 0.229 54 D C 0.465 176.806 176.300 0.068 0.000 1.061 54 D CA 0.767 54.801 54.000 0.056 0.000 0.875 54 D CB -0.878 39.932 40.800 0.017 0.000 0.904 54 D HN 0.445 nan 8.370 nan 0.000 0.525 55 D N -0.754 119.702 120.400 0.094 0.000 3.090 55 D HA -0.209 4.432 4.640 0.001 0.000 0.215 55 D C -0.887 175.471 176.300 0.098 0.000 1.140 55 D CA 0.962 55.016 54.000 0.090 0.000 0.937 55 D CB -1.271 39.573 40.800 0.072 0.000 1.108 55 D HN 0.434 nan 8.370 nan 0.000 0.420 56 D N 0.532 121.011 120.400 0.131 0.000 2.382 56 D HA 0.379 5.020 4.640 0.001 0.000 0.245 56 D C -0.263 176.142 176.300 0.175 0.000 1.120 56 D CA 0.374 54.451 54.000 0.128 0.000 0.890 56 D CB 0.620 41.461 40.800 0.068 0.000 1.201 56 D HN 0.209 nan 8.370 nan 0.000 0.433 57 K N 2.735 123.187 120.400 0.087 0.000 2.371 57 K HA 0.625 4.946 4.320 0.001 0.000 0.251 57 K C -0.542 176.002 176.600 -0.094 0.000 0.934 57 K CA -1.026 55.228 56.287 -0.054 0.000 0.798 57 K CB 1.980 34.407 32.500 -0.121 0.000 1.204 57 K HN 0.242 nan 8.250 nan 0.000 0.427 58 R N 1.991 122.356 120.500 -0.225 0.000 2.673 58 R HA 0.425 4.766 4.340 0.001 0.000 0.281 58 R C -1.352 174.818 176.300 -0.217 0.000 0.991 58 R CA -0.826 55.251 56.100 -0.039 0.000 0.896 58 R CB 1.224 31.676 30.300 0.254 0.000 1.201 58 R HN 0.605 nan 8.270 nan 0.000 0.457 59 Y N -0.738 119.688 120.300 0.210 0.000 2.536 59 Y HA 0.324 4.875 4.550 0.001 0.000 0.347 59 Y C 0.787 176.846 175.900 0.265 0.000 1.000 59 Y CA -0.856 57.313 58.100 0.114 0.000 1.051 59 Y CB 1.948 40.438 38.460 0.049 0.000 1.259 59 Y HN 0.551 nan 8.280 nan 0.000 0.468 60 S N 2.693 118.614 115.700 0.367 0.000 2.525 60 S HA 0.074 4.545 4.470 0.001 0.000 0.285 60 S C -1.893 172.865 174.600 0.263 0.000 1.283 60 S CA -0.871 57.563 58.200 0.390 0.000 1.072 60 S CB 0.652 64.008 63.200 0.260 0.000 0.867 60 S HN 0.470 nan 8.310 nan 0.000 0.492 61 P HA -0.099 nan 4.420 nan 0.000 0.217 61 P C 1.723 179.084 177.300 0.102 0.000 1.150 61 P CA 1.281 64.468 63.100 0.146 0.000 0.832 61 P CB -0.046 31.726 31.700 0.121 0.000 0.787 62 S N -1.372 114.392 115.700 0.107 0.000 2.447 62 S HA -0.083 4.387 4.470 0.001 0.000 0.233 62 S C 1.439 176.073 174.600 0.057 0.000 1.006 62 S CA 1.047 59.292 58.200 0.075 0.000 0.957 62 S CB -0.668 62.580 63.200 0.081 0.000 0.773 62 S HN -0.078 nan 8.310 nan 0.000 0.507 63 L N 1.943 123.206 121.223 0.066 0.000 2.858 63 L HA 0.379 4.720 4.340 0.001 0.000 0.251 63 L C 1.835 178.696 176.870 -0.014 0.000 1.149 63 L CA 0.038 54.896 54.840 0.031 0.000 0.955 63 L CB -1.324 40.762 42.059 0.045 0.000 1.289 63 L HN 0.426 nan 8.230 nan 0.000 0.542 64 N N 0.665 119.364 118.700 -0.001 0.000 2.073 64 N HA -0.320 4.421 4.740 0.001 0.000 0.199 64 N C 1.541 176.931 175.510 -0.199 0.000 1.023 64 N CA 2.700 55.692 53.050 -0.097 0.000 0.880 64 N CB 0.288 38.764 38.487 -0.018 0.000 1.052 64 N HN 0.483 nan 8.380 nan 0.000 0.449 65 T N -1.765 112.721 114.554 -0.112 0.000 2.929 65 T HA -0.043 4.307 4.350 0.001 0.000 0.271 65 T C 1.727 176.353 174.700 -0.123 0.000 1.085 65 T CA 0.920 62.952 62.100 -0.112 0.000 1.125 65 T CB -0.215 68.615 68.868 -0.063 0.000 0.874 65 T HN 0.334 nan 8.240 nan 0.000 0.494 66 R N 0.005 120.437 120.500 -0.114 0.000 2.334 66 R HA 0.447 4.788 4.340 0.001 0.000 0.212 66 R C 0.066 176.286 176.300 -0.132 0.000 0.897 66 R CA -0.075 55.964 56.100 -0.103 0.000 1.056 66 R CB 0.249 30.510 30.300 -0.065 0.000 1.046 66 R HN 0.362 nan 8.270 nan 0.000 0.513 67 L N 0.574 121.680 121.223 -0.194 0.000 2.325 67 L HA 0.475 4.816 4.340 0.001 0.000 0.278 67 L C -0.393 176.310 176.870 -0.278 0.000 1.023 67 L CA -0.556 54.172 54.840 -0.186 0.000 0.811 67 L CB 2.231 44.251 42.059 -0.066 0.000 1.249 67 L HN -0.114 nan 8.230 nan 0.000 0.431 68 T N 3.389 117.909 114.554 -0.057 0.000 2.991 68 T HA 0.512 4.863 4.350 0.001 0.000 0.303 68 T C -0.807 173.997 174.700 0.172 0.000 1.015 68 T CA -0.309 61.830 62.100 0.064 0.000 1.007 68 T CB 1.962 70.825 68.868 -0.008 0.000 1.034 68 T HN 0.401 nan 8.240 nan 0.000 0.446 69 I N 2.405 123.161 120.570 0.310 0.000 2.530 69 I HA 0.771 4.942 4.170 0.001 0.000 0.297 69 I C -0.552 175.638 176.117 0.122 0.000 1.011 69 I CA -0.147 61.241 61.300 0.147 0.000 1.107 69 I CB 1.927 39.966 38.000 0.066 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.915 120.534 114.554 0.109 0.000 2.843 70 T HA 0.520 4.871 4.350 0.001 0.000 0.302 70 T C -1.682 173.086 174.700 0.113 0.000 1.232 70 T CA -0.726 61.432 62.100 0.097 0.000 1.009 70 T CB 1.476 70.390 68.868 0.077 0.000 1.254 70 T HN 0.736 nan 8.240 nan 0.000 0.504 71 K N 1.348 121.809 120.400 0.101 0.000 2.435 71 K HA 0.644 4.965 4.320 0.001 0.000 0.251 71 K C -1.558 175.097 176.600 0.092 0.000 0.954 71 K CA -0.949 55.410 56.287 0.121 0.000 0.820 71 K CB 2.120 34.700 32.500 0.134 0.000 1.292 71 K HN 0.415 nan 8.250 nan 0.000 0.436 72 D N 2.364 122.815 120.400 0.084 0.000 2.408 72 D HA 0.142 4.783 4.640 0.001 0.000 0.261 72 D C 0.036 176.357 176.300 0.035 0.000 1.190 72 D CA -0.362 53.663 54.000 0.043 0.000 0.910 72 D CB 1.571 42.378 40.800 0.012 0.000 1.097 72 D HN 0.646 nan 8.370 nan 0.000 0.522 73 T N 0.784 115.375 114.554 0.062 0.000 2.699 73 T HA -0.137 4.214 4.350 0.001 0.000 0.268 73 T C 1.843 176.553 174.700 0.017 0.000 1.036 73 T CA 1.250 63.394 62.100 0.074 0.000 1.147 73 T CB 0.135 69.053 68.868 0.083 0.000 0.862 73 T HN 0.250 nan 8.240 nan 0.000 0.446 74 S N 0.772 116.471 115.700 -0.002 0.000 2.428 74 S HA 0.033 4.503 4.470 0.001 0.000 0.230 74 S C 1.787 176.345 174.600 -0.069 0.000 1.014 74 S CA 0.762 58.947 58.200 -0.025 0.000 0.957 74 S CB -0.068 63.124 63.200 -0.013 0.000 0.784 74 S HN 0.498 nan 8.310 nan 0.000 0.499 75 K N 0.759 121.103 120.400 -0.093 0.000 2.374 75 K HA 0.223 4.544 4.320 0.001 0.000 0.196 75 K C -0.413 176.013 176.600 -0.289 0.000 1.023 75 K CA -0.113 56.088 56.287 -0.145 0.000 1.103 75 K CB 0.049 32.487 32.500 -0.104 0.000 0.848 75 K HN 0.298 nan 8.250 nan 0.000 0.528 76 N N 2.371 120.851 118.700 -0.367 0.000 2.708 76 N HA -0.205 4.535 4.740 0.001 0.000 0.255 76 N C -1.289 173.513 175.510 -1.180 0.000 1.046 76 N CA 0.411 52.899 53.050 -0.937 0.000 0.715 76 N CB -0.616 37.257 38.487 -1.024 0.000 0.895 76 N HN 0.288 nan 8.380 nan 0.000 0.545 77 Q N -0.397 119.137 119.800 -0.443 0.000 2.416 77 Q HA 0.731 5.072 4.340 0.001 0.000 0.281 77 Q C -1.149 174.951 176.000 0.167 0.000 1.067 77 Q CA -0.887 54.833 55.803 -0.138 0.000 0.809 77 Q CB 3.023 31.712 28.738 -0.083 0.000 1.418 77 Q HN 0.025 nan 8.270 nan 0.000 0.411 78 V N 1.625 121.700 119.914 0.269 0.000 2.588 78 V HA 0.496 4.617 4.120 0.001 0.000 0.304 78 V C -0.804 175.505 176.094 0.358 0.000 1.042 78 V CA -0.685 61.797 62.300 0.304 0.000 0.877 78 V CB 2.055 34.061 31.823 0.305 0.000 0.996 78 V HN 0.527 nan 8.190 nan 0.000 0.425 79 V N 5.616 125.690 119.914 0.267 0.000 2.555 79 V HA 0.574 4.695 4.120 0.001 0.000 0.302 79 V C -0.661 175.480 176.094 0.079 0.000 1.038 79 V CA -0.683 61.726 62.300 0.182 0.000 0.887 79 V CB 1.891 33.760 31.823 0.077 0.000 0.991 79 V HN 0.662 nan 8.190 nan 0.000 0.434 80 L N 5.816 126.928 121.223 -0.185 0.000 2.349 80 L HA 0.757 5.098 4.340 0.001 0.000 0.278 80 L C -0.658 176.001 176.870 -0.352 0.000 0.996 80 L CA 0.031 54.616 54.840 -0.425 0.000 0.825 80 L CB 1.806 43.147 42.059 -1.197 0.000 1.243 80 L HN 0.452 nan 8.230 nan 0.000 0.412 81 V N 5.363 125.150 119.914 -0.211 0.000 2.667 81 V HA 0.925 5.046 4.120 0.001 0.000 0.308 81 V C -0.504 175.486 176.094 -0.173 0.000 1.048 81 V CA -0.195 61.999 62.300 -0.178 0.000 0.928 81 V CB 1.930 33.690 31.823 -0.105 0.000 1.004 81 V HN 0.780 nan 8.190 nan 0.000 0.444 82 V N 0.760 120.651 119.914 -0.039 0.000 3.216 82 V HA 0.879 5.000 4.120 0.001 0.000 0.273 82 V C -0.791 175.292 176.094 -0.018 0.000 1.664 82 V CA -0.169 62.115 62.300 -0.027 0.000 1.021 82 V CB 1.402 33.204 31.823 -0.035 0.000 1.250 82 V HN 1.278 nan 8.190 nan 0.000 0.463 83 S N 0.704 116.401 115.700 -0.005 0.000 2.697 83 S HA 0.848 5.318 4.470 0.001 0.000 0.289 83 S C -2.441 172.162 174.600 0.004 0.000 1.149 83 S CA -1.085 57.111 58.200 -0.007 0.000 0.850 83 S CB 1.897 65.093 63.200 -0.007 0.000 1.151 83 S HN 0.602 nan 8.310 nan 0.000 0.491 84 P HA -0.119 nan 4.420 nan 0.000 0.216 84 P C 1.652 178.965 177.300 0.021 0.000 1.150 84 P CA 1.757 64.856 63.100 -0.001 0.000 0.843 84 P CB -0.366 31.319 31.700 -0.025 0.000 0.787 85 V N -3.473 116.454 119.914 0.021 0.000 3.186 85 V HA -0.128 3.993 4.120 0.001 0.000 0.270 85 V C 1.228 177.356 176.094 0.056 0.000 1.149 85 V CA 1.784 64.104 62.300 0.033 0.000 1.160 85 V CB -1.338 30.501 31.823 0.027 0.000 0.758 85 V HN 0.060 nan 8.190 nan 0.000 0.516 86 D N 1.199 121.642 120.400 0.072 0.000 2.340 86 D HA 0.043 4.683 4.640 0.001 0.000 0.220 86 D C 1.322 177.735 176.300 0.188 0.000 1.039 86 D CA 1.034 55.113 54.000 0.132 0.000 0.866 86 D CB 0.258 41.131 40.800 0.122 0.000 0.913 86 D HN 0.703 nan 8.370 nan 0.000 0.523 87 T N -0.501 114.131 114.554 0.130 0.000 2.834 87 T HA 0.491 4.842 4.350 0.001 0.000 0.298 87 T C -0.052 174.726 174.700 0.130 0.000 0.966 87 T CA -0.348 61.845 62.100 0.155 0.000 1.141 87 T CB 1.238 70.181 68.868 0.125 0.000 0.905 87 T HN 0.089 nan 8.240 nan 0.000 0.535 88 A N 3.294 126.209 122.820 0.158 0.000 2.483 88 A HA 0.630 4.951 4.320 0.001 0.000 0.294 88 A C -0.239 177.346 177.584 0.002 0.000 1.077 88 A CA -1.045 50.989 52.037 -0.004 0.000 0.633 88 A CB 0.672 19.536 19.000 -0.227 0.000 1.318 88 A HN 0.792 nan 8.150 nan 0.000 0.455 89 T N 1.208 115.683 114.554 -0.132 0.000 2.799 89 T HA 0.584 4.934 4.350 0.001 0.000 0.286 89 T C -1.361 173.095 174.700 -0.406 0.000 0.973 89 T CA 0.527 62.506 62.100 -0.203 0.000 1.035 89 T CB -0.026 68.657 68.868 -0.308 0.000 0.932 89 T HN 0.322 nan 8.240 nan 0.000 0.469 90 Y N 2.644 122.802 120.300 -0.236 0.000 2.331 90 Y HA 0.563 5.114 4.550 0.001 0.000 0.338 90 Y C -0.317 175.560 175.900 -0.039 0.000 0.992 90 Y CA -1.163 56.921 58.100 -0.026 0.000 1.121 90 Y CB 0.806 39.329 38.460 0.105 0.000 1.184 90 Y HN 0.536 nan 8.280 nan 0.000 0.469 91 F N 2.193 122.384 119.950 0.401 0.000 2.522 91 F HA 0.628 5.156 4.527 0.001 0.000 0.324 91 F C -0.010 175.766 175.800 -0.040 0.000 1.077 91 F CA -1.196 56.953 58.000 0.250 0.000 0.944 91 F CB 1.180 40.394 39.000 0.357 0.000 1.175 91 F HN 0.497 nan 8.300 nan 0.000 0.468 92 c N 0.948 119.412 118.600 -0.227 0.000 2.399 92 c HA 1.019 5.590 4.570 0.001 0.000 0.348 92 c C -0.266 173.505 174.090 -0.532 0.000 1.183 92 c CA -0.737 55.093 56.329 -0.832 0.000 2.023 92 c CB 0.595 42.285 42.510 -1.367 0.000 2.361 92 c HN 1.141 nan 8.230 nan 0.000 0.521 93 A N 0.828 123.259 122.820 -0.649 0.000 2.594 93 A HA 0.680 5.001 4.320 0.001 0.000 0.295 93 A C -1.099 176.186 177.584 -0.497 0.000 1.071 93 A CA -0.336 51.302 52.037 -0.666 0.000 0.685 93 A CB 0.916 19.111 19.000 -1.342 0.000 1.285 93 A HN 1.174 nan 8.150 nan 0.000 0.405 94 H N 1.603 120.374 119.070 -0.498 0.000 2.525 94 H HA 0.532 5.089 4.556 0.001 0.000 0.339 94 H C -0.499 174.561 175.328 -0.447 0.000 1.109 94 H CA -0.013 55.705 56.048 -0.550 0.000 1.352 94 H CB 0.791 30.181 29.762 -0.619 0.000 1.461 94 H HN 0.713 nan 8.280 nan 0.000 0.533 95 R N 4.815 124.700 120.500 -1.025 0.000 2.439 95 R HA 0.270 4.610 4.340 0.001 0.000 0.310 95 R C -0.547 175.223 176.300 -0.882 0.000 0.955 95 R CA -0.824 54.867 56.100 -0.682 0.000 0.853 95 R CB 1.142 31.189 30.300 -0.422 0.000 1.171 95 R HN 0.712 nan 8.270 nan 0.000 0.449 96 R N 1.410 121.622 120.500 -0.479 0.000 2.643 96 R HA 0.190 4.530 4.340 0.001 0.000 0.270 96 R C 0.347 176.542 176.300 -0.174 0.000 1.061 96 R CA 0.587 56.547 56.100 -0.234 0.000 1.107 96 R CB 0.947 31.225 30.300 -0.036 0.000 0.999 96 R HN 0.804 nan 8.270 nan 0.000 0.460 97 G N 2.681 111.416 108.800 -0.107 0.000 2.537 97 G HA2 0.399 4.360 3.960 0.001 0.000 0.297 97 G HA3 0.399 4.360 3.960 0.001 0.000 0.297 97 G C -2.462 172.437 174.900 -0.002 0.000 1.310 97 G CA -1.175 43.871 45.100 -0.090 0.000 1.027 97 G HN 0.393 nan 8.290 nan 0.000 0.505 98 P HA 0.253 nan 4.420 nan 0.000 0.277 98 P C 0.487 177.853 177.300 0.110 0.000 1.240 98 P CA -0.227 62.928 63.100 0.091 0.000 0.798 98 P CB 0.795 32.580 31.700 0.142 0.000 0.979 99 T N 0.989 115.585 114.554 0.070 0.000 3.541 99 T HA 0.054 4.405 4.350 0.001 0.000 0.255 99 T C 0.608 175.343 174.700 0.058 0.000 1.158 99 T CA 0.657 62.792 62.100 0.058 0.000 1.000 99 T CB -0.757 68.132 68.868 0.036 0.000 1.008 99 T HN 0.181 nan 8.240 nan 0.000 0.568 100 M N 2.943 122.582 119.600 0.066 0.000 2.201 100 M HA 0.167 4.648 4.480 0.001 0.000 0.345 100 M C 1.020 177.408 176.300 0.147 0.000 1.352 100 M CA -1.042 54.236 55.300 -0.036 0.000 1.218 100 M CB 0.693 33.174 32.600 -0.198 0.000 1.512 100 M HN 0.168 nan 8.290 nan 0.000 0.447 101 D N 2.224 122.677 120.400 0.088 0.000 2.234 101 D HA -0.011 4.630 4.640 0.001 0.000 0.205 101 D C 0.146 176.570 176.300 0.207 0.000 0.962 101 D CA 0.676 54.767 54.000 0.152 0.000 0.855 101 D CB 0.378 41.236 40.800 0.097 0.000 0.951 101 D HN 0.315 nan 8.370 nan 0.000 0.500 102 V N 0.070 120.087 119.914 0.171 0.000 2.638 102 V HA 0.421 4.542 4.120 0.001 0.000 0.306 102 V C -1.226 174.977 176.094 0.180 0.000 1.052 102 V CA -1.049 61.367 62.300 0.194 0.000 0.885 102 V CB 1.797 33.651 31.823 0.052 0.000 0.999 102 V HN 0.030 nan 8.190 nan 0.000 0.424 103 W N 1.436 122.722 121.300 -0.024 0.000 2.719 103 W HA 0.787 5.448 4.660 0.001 0.000 0.352 103 W C 0.620 177.163 176.519 0.040 0.000 1.085 103 W CA -0.600 56.733 57.345 -0.021 0.000 1.187 103 W CB 1.679 31.080 29.460 -0.099 0.000 1.417 103 W HN 0.791 nan 8.180 nan 0.000 0.557 104 G N 0.193 109.178 108.800 0.310 0.000 2.528 104 G HA2 0.294 4.255 3.960 0.001 0.000 0.289 104 G HA3 0.294 4.255 3.960 0.001 0.000 0.289 104 G C 0.562 175.690 174.900 0.380 0.000 1.192 104 G CA -0.477 44.781 45.100 0.265 0.000 0.921 104 G HN 0.638 nan 8.290 nan 0.000 0.512 105 Q N -0.268 119.700 119.800 0.279 0.000 2.226 105 Q HA 0.229 4.570 4.340 0.001 0.000 0.204 105 Q C 1.078 177.298 176.000 0.368 0.000 0.975 105 Q CA 0.743 56.714 55.803 0.280 0.000 0.866 105 Q CB -0.253 28.586 28.738 0.168 0.000 0.915 105 Q HN 1.537 nan 8.270 nan 0.000 0.440 106 G N 1.074 110.048 108.800 0.291 0.000 2.712 106 G HA2 -0.124 3.836 3.960 0.001 0.000 0.686 106 G HA3 -0.124 3.836 3.960 0.001 0.000 0.686 106 G C -1.319 173.557 174.900 -0.040 0.000 1.181 106 G CA -0.300 44.772 45.100 -0.046 0.000 0.762 106 G HN 0.415 nan 8.290 nan 0.000 0.641 107 I N 1.162 121.706 120.570 -0.042 0.000 2.465 107 I HA 0.620 4.790 4.170 0.001 0.000 0.291 107 I C 0.391 176.532 176.117 0.041 0.000 1.014 107 I CA -0.796 60.526 61.300 0.035 0.000 1.093 107 I CB 1.772 39.830 38.000 0.096 0.000 1.267 107 I HN 0.619 nan 8.210 nan 0.000 0.431 108 T N 6.705 121.280 114.554 0.036 0.000 2.761 108 T HA 0.369 4.719 4.350 0.001 0.000 0.296 108 T C -0.336 174.418 174.700 0.091 0.000 0.934 108 T CA -0.266 61.869 62.100 0.059 0.000 1.091 108 T CB 0.857 69.748 68.868 0.038 0.000 0.896 108 T HN 0.296 nan 8.240 nan 0.000 0.515 109 V N 4.136 124.139 119.914 0.149 0.000 2.487 109 V HA 0.453 4.574 4.120 0.001 0.000 0.298 109 V C 0.188 176.372 176.094 0.150 0.000 1.028 109 V CA -0.830 61.544 62.300 0.123 0.000 0.860 109 V CB 2.088 33.950 31.823 0.066 0.000 0.991 109 V HN 0.917 nan 8.190 nan 0.000 0.427 110 T N 6.136 120.773 114.554 0.138 0.000 2.779 110 T HA 0.637 4.988 4.350 0.001 0.000 0.280 110 T C -0.260 174.534 174.700 0.156 0.000 0.987 110 T CA -0.171 62.037 62.100 0.179 0.000 0.966 110 T CB 1.033 70.052 68.868 0.252 0.000 0.933 110 T HN 0.404 nan 8.240 nan 0.000 0.442 111 I N 3.019 123.660 120.570 0.118 0.000 2.328 111 I HA 0.552 4.722 4.170 0.001 0.000 0.287 111 I C 0.149 176.282 176.117 0.027 0.000 1.012 111 I CA -0.349 60.989 61.300 0.063 0.000 1.195 111 I CB 1.242 39.264 38.000 0.037 0.000 1.350 111 I HN 0.538 nan 8.210 nan 0.000 0.464 112 S N 3.000 118.695 115.700 -0.008 0.000 2.537 112 S HA 0.254 4.725 4.470 0.001 0.000 0.271 112 S C 0.478 174.953 174.600 -0.208 0.000 1.148 112 S CA -0.445 57.667 58.200 -0.147 0.000 0.868 112 S CB 1.715 64.759 63.200 -0.259 0.000 1.115 112 S HN 0.648 nan 8.310 nan 0.000 0.461 113 S N 1.864 117.429 115.700 -0.224 0.000 2.593 113 S HA 0.177 4.647 4.470 0.001 0.000 0.217 113 S C 0.737 175.177 174.600 -0.267 0.000 0.966 113 S CA -0.038 58.049 58.200 -0.189 0.000 0.914 113 S CB -0.362 62.758 63.200 -0.133 0.000 0.776 113 S HN 0.672 nan 8.310 nan 0.000 0.523 114 T N 3.162 117.424 114.554 -0.486 0.000 2.926 114 T HA 0.316 4.667 4.350 0.001 0.000 0.307 114 T C 0.226 174.654 174.700 -0.453 0.000 1.059 114 T CA 0.130 61.882 62.100 -0.581 0.000 1.122 114 T CB 0.941 69.226 68.868 -0.972 0.000 0.972 114 T HN 0.297 nan 8.240 nan 0.000 0.545 115 S N 1.256 116.841 115.700 -0.190 0.000 2.687 115 S HA 0.381 4.852 4.470 0.001 0.000 0.283 115 S C 0.375 175.068 174.600 0.156 0.000 1.170 115 S CA -0.841 57.359 58.200 -0.001 0.000 1.008 115 S CB 1.064 64.271 63.200 0.012 0.000 1.026 115 S HN 0.746 nan 8.310 nan 0.000 0.541 116 T N 2.924 117.629 114.554 0.252 0.000 2.933 116 T HA 0.141 4.491 4.350 0.001 0.000 0.306 116 T C 0.004 174.866 174.700 0.271 0.000 1.045 116 T CA 0.635 62.936 62.100 0.334 0.000 1.143 116 T CB -0.154 68.848 68.868 0.224 0.000 1.003 116 T HN 0.494 nan 8.240 nan 0.000 0.540 117 K N 1.403 122.010 120.400 0.346 0.000 2.561 117 K HA 0.493 4.813 4.320 0.001 0.000 0.254 117 K C -0.115 176.610 176.600 0.208 0.000 0.942 117 K CA -0.711 55.717 56.287 0.236 0.000 0.818 117 K CB 1.445 34.046 32.500 0.168 0.000 1.306 117 K HN 0.734 nan 8.250 nan 0.000 0.435 118 G N 3.585 112.482 108.800 0.161 0.000 2.503 118 G HA2 0.354 4.314 3.960 0.001 0.000 0.257 118 G HA3 0.354 4.314 3.960 0.001 0.000 0.257 118 G C -2.389 172.513 174.900 0.004 0.000 1.214 118 G CA -0.987 44.166 45.100 0.087 0.000 0.839 118 G HN 0.442 nan 8.290 nan 0.000 0.559 119 P HA 0.233 nan 4.420 nan 0.000 0.276 119 P C -0.436 176.800 177.300 -0.106 0.000 1.244 119 P CA -0.351 62.722 63.100 -0.044 0.000 0.801 119 P CB 1.489 33.091 31.700 -0.162 0.000 1.006 120 S N 0.415 116.024 115.700 -0.152 0.000 2.489 120 S HA 0.390 4.861 4.470 0.001 0.000 0.291 120 S C -0.139 174.080 174.600 -0.635 0.000 1.151 120 S CA -0.591 57.377 58.200 -0.386 0.000 1.082 120 S CB 0.760 63.741 63.200 -0.365 0.000 1.019 120 S HN 0.205 nan 8.310 nan 0.000 0.492 121 V N 4.589 124.095 119.914 -0.680 0.000 2.384 121 V HA 0.536 4.657 4.120 0.001 0.000 0.287 121 V C -0.913 174.816 176.094 -0.609 0.000 1.020 121 V CA -0.521 61.467 62.300 -0.519 0.000 0.850 121 V CB 0.464 32.127 31.823 -0.265 0.000 0.987 121 V HN 0.775 nan 8.190 nan 0.000 0.436 122 F N 5.724 125.695 119.950 0.034 0.000 2.538 122 F HA 0.648 5.176 4.527 0.001 0.000 0.325 122 F C -2.123 173.712 175.800 0.058 0.000 1.066 122 F CA -2.656 55.369 58.000 0.041 0.000 0.946 122 F CB 2.266 41.291 39.000 0.042 0.000 1.199 122 F HN 0.291 nan 8.300 nan 0.000 0.473 123 P HA 0.267 nan 4.420 nan 0.000 0.277 123 P C -1.153 176.254 177.300 0.178 0.000 1.240 123 P CA -0.206 63.009 63.100 0.191 0.000 0.798 123 P CB 1.643 33.437 31.700 0.157 0.000 0.979 124 L N 1.780 123.105 121.223 0.171 0.000 2.353 124 L HA 0.615 4.956 4.340 0.001 0.000 0.270 124 L C 0.312 177.243 176.870 0.102 0.000 1.003 124 L CA -0.471 54.447 54.840 0.130 0.000 0.862 124 L CB 1.381 43.527 42.059 0.144 0.000 1.221 124 L HN 0.449 nan 8.230 nan 0.000 0.430 136 A N 1.655 124.433 122.820 -0.070 0.000 2.354 136 A HA 1.105 5.426 4.320 0.001 0.000 0.321 136 A C 0.191 177.703 177.584 -0.120 0.000 1.125 136 A CA -0.174 51.816 52.037 -0.078 0.000 0.799 136 A CB 1.187 20.139 19.000 -0.079 0.000 1.293 136 A HN 2.291 nan 8.150 nan 0.000 0.452 137 A N 1.000 123.756 122.820 -0.106 0.000 2.435 137 A HA 0.831 5.152 4.320 0.001 0.000 0.304 137 A C -0.731 176.778 177.584 -0.125 0.000 1.064 137 A CA -0.442 51.518 52.037 -0.128 0.000 0.727 137 A CB 1.102 20.066 19.000 -0.060 0.000 1.284 137 A HN 2.031 nan 8.150 nan 0.000 0.415 138 L N -0.643 120.474 121.223 -0.176 0.000 2.671 138 L HA 1.029 5.370 4.340 0.001 0.000 0.259 138 L C -0.287 176.538 176.870 -0.076 0.000 1.021 138 L CA -0.177 54.605 54.840 -0.098 0.000 0.871 138 L CB 1.419 43.411 42.059 -0.113 0.000 1.472 138 L HN 1.473 nan 8.230 nan 0.000 0.410 139 G N -0.316 108.573 108.800 0.148 0.000 2.494 139 G HA2 0.551 4.511 3.960 0.001 0.000 0.308 139 G HA3 0.551 4.511 3.960 0.001 0.000 0.308 139 G C -1.995 173.192 174.900 0.478 0.000 1.263 139 G CA -0.272 45.074 45.100 0.411 0.000 0.840 139 G HN 0.824 nan 8.290 nan 0.000 0.479 140 c N -0.590 118.274 118.600 0.440 0.000 2.626 140 c HA 0.730 5.301 4.570 0.001 0.000 0.310 140 c C -0.659 173.552 174.090 0.202 0.000 1.191 140 c CA -0.544 55.925 56.329 0.233 0.000 1.517 140 c CB 0.902 43.446 42.510 0.057 0.000 2.102 140 c HN 0.786 nan 8.230 nan 0.000 0.479 141 L N 3.984 125.315 121.223 0.180 0.000 2.276 141 L HA 0.656 4.996 4.340 0.001 0.000 0.286 141 L C -0.578 176.368 176.870 0.128 0.000 1.024 141 L CA 0.161 55.117 54.840 0.192 0.000 0.826 141 L CB 1.050 43.267 42.059 0.263 0.000 1.211 141 L HN 0.525 nan 8.230 nan 0.000 0.422 142 V N 5.780 125.763 119.914 0.114 0.000 2.304 142 V HA 0.381 4.502 4.120 0.001 0.000 0.262 142 V C 0.269 176.476 176.094 0.190 0.000 1.061 142 V CA -0.531 61.800 62.300 0.052 0.000 0.872 142 V CB 0.347 32.160 31.823 -0.016 0.000 1.077 142 V HN 0.727 nan 8.190 nan 0.000 0.480 143 K N 2.894 123.383 120.400 0.148 0.000 2.156 143 K HA 0.386 4.707 4.320 0.001 0.000 0.254 143 K C -0.513 176.211 176.600 0.207 0.000 0.950 143 K CA -0.583 55.838 56.287 0.224 0.000 0.849 143 K CB 0.968 33.644 32.500 0.292 0.000 1.100 143 K HN 0.649 nan 8.250 nan 0.000 0.434 144 D N 2.264 122.768 120.400 0.174 0.000 2.828 144 D HA -0.222 4.419 4.640 0.001 0.000 0.241 144 D C -1.130 175.255 176.300 0.140 0.000 1.142 144 D CA 1.204 55.269 54.000 0.107 0.000 0.755 144 D CB -1.334 39.526 40.800 0.100 0.000 1.014 144 D HN 0.481 nan 8.370 nan 0.000 0.420 145 Y N -1.481 118.846 120.300 0.044 0.000 2.598 145 Y HA 0.825 5.375 4.550 0.001 0.000 0.340 145 Y C -0.949 175.070 175.900 0.198 0.000 1.038 145 Y CA -1.788 56.281 58.100 -0.052 0.000 1.100 145 Y CB 1.580 39.805 38.460 -0.390 0.000 1.281 145 Y HN -0.032 nan 8.280 nan 0.000 0.488 146 F N 2.646 122.682 119.950 0.143 0.000 2.669 146 F HA 0.602 5.130 4.527 0.001 0.000 0.315 146 F C -3.094 172.964 175.800 0.429 0.000 1.109 146 F CA -1.778 56.385 58.000 0.272 0.000 1.028 146 F CB 2.324 41.405 39.000 0.134 0.000 1.287 146 F HN 0.472 nan 8.300 nan 0.000 0.452 147 P HA 0.268 nan 4.420 nan 0.000 0.314 147 P C -0.983 176.244 177.300 -0.121 0.000 1.306 147 P CA -0.305 62.317 63.100 -0.797 0.000 0.782 147 P CB 1.304 32.487 31.700 -0.862 0.000 1.337 148 E N 0.284 120.259 120.200 -0.374 0.000 2.408 148 E HA 0.185 4.536 4.350 0.001 0.000 0.259 148 E C -1.693 174.848 176.600 -0.098 0.000 1.110 148 E CA -0.727 55.515 56.400 -0.263 0.000 0.929 148 E CB -0.245 29.168 29.700 -0.479 0.000 0.971 148 E HN 0.445 nan 8.360 nan 0.000 0.438 149 P HA 0.409 nan 4.420 nan 0.000 0.293 149 P C -1.140 176.185 177.300 0.041 0.000 1.305 149 P CA -0.601 62.491 63.100 -0.013 0.000 0.874 149 P CB 1.693 33.364 31.700 -0.048 0.000 1.288 150 V N -0.576 119.313 119.914 -0.043 0.000 3.007 150 V HA 0.639 4.760 4.120 0.001 0.000 0.311 150 V C -0.866 175.164 176.094 -0.107 0.000 1.120 150 V CA -0.435 61.781 62.300 -0.139 0.000 0.980 150 V CB 2.182 33.702 31.823 -0.506 0.000 1.033 150 V HN 0.918 nan 8.190 nan 0.000 0.429 151 T N 2.551 117.043 114.554 -0.103 0.000 2.856 151 T HA 0.844 5.195 4.350 0.001 0.000 0.283 151 T C -0.984 173.656 174.700 -0.100 0.000 1.008 151 T CA -0.678 61.375 62.100 -0.079 0.000 0.997 151 T CB 1.567 70.397 68.868 -0.064 0.000 0.992 151 T HN 0.682 nan 8.240 nan 0.000 0.454 152 V N 2.635 122.501 119.914 -0.080 0.000 2.686 152 V HA 0.817 4.937 4.120 0.001 0.000 0.306 152 V C -0.145 175.892 176.094 -0.095 0.000 1.065 152 V CA -0.725 61.501 62.300 -0.124 0.000 0.894 152 V CB 1.922 33.687 31.823 -0.097 0.000 1.004 152 V HN 1.323 nan 8.190 nan 0.000 0.424 153 S N 2.504 118.093 115.700 -0.185 0.000 2.661 153 S HA 0.833 5.303 4.470 0.001 0.000 0.285 153 S C -1.848 172.593 174.600 -0.265 0.000 1.138 153 S CA -0.817 57.333 58.200 -0.085 0.000 0.855 153 S CB 1.943 65.121 63.200 -0.036 0.000 1.136 153 S HN 0.508 nan 8.310 nan 0.000 0.484 154 W N 0.743 122.051 121.300 0.014 0.000 2.666 154 W HA 0.563 5.224 4.660 0.001 0.000 0.334 154 W C -0.136 176.399 176.519 0.027 0.000 1.051 154 W CA -0.185 57.182 57.345 0.036 0.000 1.224 154 W CB 0.797 30.294 29.460 0.061 0.000 1.405 154 W HN 0.851 nan 8.180 nan 0.000 0.513 155 N N 1.659 120.484 118.700 0.208 0.000 2.714 155 N HA -0.240 4.500 4.740 0.001 0.000 0.252 155 N C 0.166 175.706 175.510 0.051 0.000 1.014 155 N CA 1.577 54.693 53.050 0.110 0.000 0.735 155 N CB -1.657 36.901 38.487 0.118 0.000 0.924 155 N HN 0.524 nan 8.380 nan 0.000 0.540 156 S N -2.757 112.950 115.700 0.011 0.000 3.533 156 S HA -0.147 4.324 4.470 0.001 0.000 0.347 156 S C 1.374 175.980 174.600 0.010 0.000 1.101 156 S CA 1.843 60.038 58.200 -0.007 0.000 1.009 156 S CB -1.523 61.670 63.200 -0.012 0.000 0.916 156 S HN 1.639 nan 8.310 nan 0.000 0.496 157 G N -0.716 108.105 108.800 0.035 0.000 2.194 157 G HA2 -0.077 3.883 3.960 0.001 0.000 0.236 157 G HA3 -0.077 3.883 3.960 0.001 0.000 0.236 157 G C 0.702 175.632 174.900 0.050 0.000 0.987 157 G CA 0.753 45.878 45.100 0.041 0.000 0.635 157 G HN 1.653 nan 8.290 nan 0.000 0.520 158 A N -0.569 122.284 122.820 0.056 0.000 2.123 158 A HA 0.648 4.969 4.320 0.001 0.000 0.214 158 A C 1.053 178.677 177.584 0.067 0.000 1.152 158 A CA 0.885 52.951 52.037 0.048 0.000 0.728 158 A CB 0.159 19.178 19.000 0.031 0.000 0.814 158 A HN 0.810 nan 8.150 nan 0.000 0.464 159 L N 0.893 122.186 121.223 0.117 0.000 2.298 159 L HA 0.347 4.688 4.340 0.001 0.000 0.284 159 L C 0.954 177.892 176.870 0.112 0.000 1.013 159 L CA 0.260 55.178 54.840 0.129 0.000 0.824 159 L CB 1.873 44.064 42.059 0.221 0.000 1.221 159 L HN 0.453 nan 8.230 nan 0.000 0.418 160 T N -1.760 112.820 114.554 0.043 0.000 3.057 160 T HA 0.041 4.391 4.350 0.001 0.000 0.254 160 T C 0.869 175.538 174.700 -0.052 0.000 0.965 160 T CA -0.066 62.042 62.100 0.013 0.000 0.978 160 T CB 0.252 69.129 68.868 0.015 0.000 1.169 160 T HN 0.372 nan 8.240 nan 0.000 0.489 161 S N 1.128 116.796 115.700 -0.053 0.000 2.516 161 S HA 0.440 4.910 4.470 0.001 0.000 0.282 161 S C 1.565 176.074 174.600 -0.152 0.000 1.286 161 S CA 0.768 58.916 58.200 -0.085 0.000 1.066 161 S CB -0.556 62.614 63.200 -0.051 0.000 0.884 161 S HN 1.461 nan 8.310 nan 0.000 0.491 162 G N 3.096 111.762 108.800 -0.222 0.000 2.159 162 G HA2 -0.214 3.747 3.960 0.001 0.000 0.256 162 G HA3 -0.214 3.747 3.960 0.001 0.000 0.256 162 G C 0.042 174.665 174.900 -0.462 0.000 0.977 162 G CA 0.107 45.016 45.100 -0.320 0.000 0.652 162 G HN 0.946 nan 8.290 nan 0.000 0.531 163 V N 0.586 120.246 119.914 -0.423 0.000 2.465 163 V HA 0.571 4.692 4.120 0.001 0.000 0.279 163 V C 0.241 176.081 176.094 -0.423 0.000 1.045 163 V CA -0.299 61.776 62.300 -0.375 0.000 0.938 163 V CB 1.322 33.050 31.823 -0.157 0.000 0.986 163 V HN 0.413 nan 8.190 nan 0.000 0.467 164 H N 1.574 120.557 119.070 -0.144 0.000 3.013 164 H HA 0.396 4.953 4.556 0.001 0.000 0.326 164 H C -0.516 174.638 175.328 -0.289 0.000 0.973 164 H CA -0.466 55.409 56.048 -0.288 0.000 1.369 164 H CB 1.528 31.037 29.762 -0.422 0.000 1.598 164 H HN 0.602 nan 8.280 nan 0.000 0.518 165 T N 4.735 119.230 114.554 -0.099 0.000 2.770 165 T HA 0.227 4.577 4.350 0.001 0.000 0.297 165 T C -0.182 174.447 174.700 -0.119 0.000 0.997 165 T CA -0.560 61.546 62.100 0.011 0.000 0.949 165 T CB -0.055 68.866 68.868 0.089 0.000 0.941 165 T HN 0.212 nan 8.240 nan 0.000 0.457 166 F N 4.852 124.875 119.950 0.121 0.000 2.410 166 F HA 0.368 4.896 4.527 0.001 0.000 0.334 166 F C -1.303 174.549 175.800 0.087 0.000 1.134 166 F CA -2.248 55.805 58.000 0.088 0.000 1.227 166 F CB 0.099 39.147 39.000 0.080 0.000 1.194 166 F HN 0.327 nan 8.300 nan 0.000 0.571 167 P HA 0.195 nan 4.420 nan 0.000 0.271 167 P C -0.904 176.517 177.300 0.203 0.000 1.216 167 P CA -0.326 62.878 63.100 0.173 0.000 0.776 167 P CB 0.815 32.595 31.700 0.135 0.000 0.881 168 A N 2.952 125.881 122.820 0.182 0.000 2.406 168 A HA 0.436 4.757 4.320 0.001 0.000 0.243 168 A C 0.398 178.118 177.584 0.225 0.000 1.082 168 A CA -0.314 51.856 52.037 0.221 0.000 0.786 168 A CB -0.012 19.122 19.000 0.223 0.000 1.029 168 A HN 0.487 nan 8.150 nan 0.000 0.495 169 V N 0.107 120.151 119.914 0.217 0.000 2.715 169 V HA 0.623 4.744 4.120 0.001 0.000 0.310 169 V C -0.091 176.088 176.094 0.143 0.000 1.054 169 V CA -0.952 61.446 62.300 0.163 0.000 0.928 169 V CB 1.488 33.364 31.823 0.089 0.000 1.007 169 V HN 0.822 nan 8.190 nan 0.000 0.437 170 L N 3.816 125.065 121.223 0.043 0.000 2.261 170 L HA 0.426 4.767 4.340 0.001 0.000 0.289 170 L C 0.444 177.232 176.870 -0.136 0.000 1.059 170 L CA -0.133 54.574 54.840 -0.221 0.000 0.816 170 L CB 1.072 42.984 42.059 -0.245 0.000 1.191 170 L HN 0.896 nan 8.230 nan 0.000 0.431 171 Q N 1.557 121.271 119.800 -0.144 0.000 2.443 171 Q HA 0.044 4.385 4.340 0.001 0.000 0.232 171 Q C 1.350 177.292 176.000 -0.096 0.000 1.026 171 Q CA 0.190 55.941 55.803 -0.086 0.000 0.924 171 Q CB 0.860 29.560 28.738 -0.064 0.000 1.256 171 Q HN 0.783 nan 8.270 nan 0.000 0.519 172 S N -0.428 115.234 115.700 -0.064 0.000 2.465 172 S HA -0.190 4.281 4.470 0.001 0.000 0.241 172 S C 1.768 176.322 174.600 -0.077 0.000 1.000 172 S CA 1.268 59.431 58.200 -0.062 0.000 0.964 172 S CB -0.361 62.814 63.200 -0.042 0.000 0.763 172 S HN 0.684 nan 8.310 nan 0.000 0.512 173 S N 0.684 116.335 115.700 -0.082 0.000 2.481 173 S HA 0.352 4.823 4.470 0.001 0.000 0.231 173 S C 1.712 176.231 174.600 -0.136 0.000 0.996 173 S CA 0.678 58.825 58.200 -0.090 0.000 0.942 173 S CB -0.780 62.379 63.200 -0.069 0.000 0.768 173 S HN 1.543 nan 8.310 nan 0.000 0.520 174 G N 0.305 109.003 108.800 -0.171 0.000 2.176 174 G HA2 -0.174 3.787 3.960 0.001 0.000 0.232 174 G HA3 -0.174 3.787 3.960 0.001 0.000 0.232 174 G C -0.172 174.554 174.900 -0.291 0.000 0.986 174 G CA 0.141 45.093 45.100 -0.247 0.000 0.643 174 G HN 0.524 nan 8.290 nan 0.000 0.522 175 L N -0.156 120.938 121.223 -0.215 0.000 2.334 175 L HA 0.721 5.062 4.340 0.001 0.000 0.272 175 L C 0.470 177.182 176.870 -0.264 0.000 1.020 175 L CA -1.575 53.177 54.840 -0.148 0.000 0.812 175 L CB 1.085 43.104 42.059 -0.067 0.000 1.264 175 L HN 0.070 nan 8.230 nan 0.000 0.439 176 Y N 0.236 120.356 120.300 -0.301 0.000 2.326 176 Y HA 0.488 5.039 4.550 0.001 0.000 0.324 176 Y C 0.540 176.194 175.900 -0.411 0.000 1.291 176 Y CA -0.026 57.790 58.100 -0.472 0.000 1.348 176 Y CB 1.734 39.657 38.460 -0.894 0.000 1.294 176 Y HN 0.463 nan 8.280 nan 0.000 0.525 177 S N 1.775 117.511 115.700 0.059 0.000 2.543 177 S HA 0.741 5.212 4.470 0.001 0.000 0.271 177 S C -2.055 172.701 174.600 0.260 0.000 1.148 177 S CA -0.663 57.654 58.200 0.196 0.000 0.914 177 S CB 0.527 63.805 63.200 0.129 0.000 1.096 177 S HN 0.623 nan 8.310 nan 0.000 0.471 178 L N 1.688 123.096 121.223 0.308 0.000 2.540 178 L HA 0.990 5.331 4.340 0.001 0.000 0.256 178 L C -0.666 176.343 176.870 0.232 0.000 1.001 178 L CA -0.530 54.468 54.840 0.264 0.000 0.843 178 L CB 1.502 43.736 42.059 0.292 0.000 1.436 178 L HN 0.623 nan 8.230 nan 0.000 0.410 179 S N 0.291 116.143 115.700 0.254 0.000 2.568 179 S HA 0.898 5.368 4.470 0.001 0.000 0.302 179 S C -0.479 174.378 174.600 0.429 0.000 1.082 179 S CA -0.284 58.081 58.200 0.275 0.000 1.009 179 S CB 1.581 64.882 63.200 0.168 0.000 1.069 179 S HN 1.212 nan 8.310 nan 0.000 0.500 180 S N 1.152 117.098 115.700 0.410 0.000 2.672 180 S HA 0.659 5.129 4.470 0.001 0.000 0.291 180 S C -0.565 174.347 174.600 0.519 0.000 1.145 180 S CA -0.384 58.099 58.200 0.471 0.000 1.013 180 S CB 0.422 63.889 63.200 0.445 0.000 1.017 180 S HN 1.617 nan 8.310 nan 0.000 0.487 181 V N 2.433 122.564 119.914 0.361 0.000 3.158 181 V HA 1.029 5.150 4.120 0.001 0.000 0.315 181 V C -0.692 175.255 176.094 -0.245 0.000 1.148 181 V CA -0.683 61.685 62.300 0.114 0.000 1.042 181 V CB 1.577 33.510 31.823 0.183 0.000 1.101 181 V HN 0.862 nan 8.190 nan 0.000 0.448 182 V N 0.140 119.780 119.914 -0.457 0.000 2.924 182 V HA 0.630 4.751 4.120 0.001 0.000 0.300 182 V C -0.510 175.331 176.094 -0.423 0.000 1.227 182 V CA 0.225 62.180 62.300 -0.575 0.000 0.954 182 V CB 2.351 33.578 31.823 -0.994 0.000 1.055 182 V HN 1.220 nan 8.190 nan 0.000 0.429 183 T N 5.995 120.362 114.554 -0.312 0.000 2.767 183 T HA 0.675 5.025 4.350 0.001 0.000 0.284 183 T C -0.227 174.338 174.700 -0.225 0.000 0.973 183 T CA 0.015 61.980 62.100 -0.224 0.000 0.996 183 T CB 1.169 69.960 68.868 -0.129 0.000 0.927 183 T HN 1.109 nan 8.240 nan 0.000 0.456 194 Y N 0.694 121.070 120.300 0.127 0.000 2.338 194 Y HA 0.695 5.245 4.550 0.001 0.000 0.333 194 Y C 0.528 176.602 175.900 0.290 0.000 0.968 194 Y CA -0.713 57.530 58.100 0.238 0.000 1.123 194 Y CB 2.441 41.032 38.460 0.217 0.000 1.165 194 Y HN 0.976 nan 8.280 nan 0.000 0.452 195 T N 3.144 117.920 114.554 0.371 0.000 2.879 195 T HA 0.492 4.843 4.350 0.001 0.000 0.290 195 T C -0.665 173.937 174.700 -0.163 0.000 0.993 195 T CA -0.679 61.492 62.100 0.119 0.000 0.975 195 T CB -0.052 68.837 68.868 0.034 0.000 0.981 195 T HN 0.849 nan 8.240 nan 0.000 0.439 196 c N 4.465 122.719 118.600 -0.577 0.000 2.388 196 c HA 0.733 5.304 4.570 0.001 0.000 0.362 196 c C 0.112 173.884 174.090 -0.531 0.000 1.266 196 c CA -1.006 54.667 56.329 -1.093 0.000 2.028 196 c CB -1.272 40.387 42.510 -1.418 0.000 2.440 196 c HN 0.923 nan 8.230 nan 0.000 0.547 197 N N 2.102 120.531 118.700 -0.451 0.000 2.469 197 N HA 0.552 5.292 4.740 0.001 0.000 0.253 197 N C -0.923 174.440 175.510 -0.244 0.000 0.970 197 N CA -0.486 52.409 53.050 -0.260 0.000 0.940 197 N CB 1.591 39.973 38.487 -0.175 0.000 1.128 197 N HN 0.636 nan 8.380 nan 0.000 0.503 198 V N 2.064 121.853 119.914 -0.209 0.000 2.483 198 V HA 0.421 4.542 4.120 0.001 0.000 0.295 198 V C -0.136 175.876 176.094 -0.136 0.000 1.035 198 V CA -0.800 61.390 62.300 -0.184 0.000 0.896 198 V CB 1.396 33.102 31.823 -0.196 0.000 0.986 198 V HN 0.785 nan 8.190 nan 0.000 0.447 199 N N 1.800 120.427 118.700 -0.121 0.000 2.500 199 N HA 0.289 5.030 4.740 0.001 0.000 0.291 199 N C -1.212 174.265 175.510 -0.055 0.000 1.092 199 N CA -0.546 52.455 53.050 -0.082 0.000 0.890 199 N CB 1.048 39.488 38.487 -0.078 0.000 1.466 199 N HN 0.931 nan 8.380 nan 0.000 0.507 200 H N 3.916 122.897 119.070 -0.149 0.000 2.643 200 H HA 0.170 4.727 4.556 0.001 0.000 0.259 200 H C 0.399 175.680 175.328 -0.078 0.000 1.298 200 H CA -0.309 55.652 56.048 -0.145 0.000 1.301 200 H CB 0.860 30.527 29.762 -0.158 0.000 1.422 200 H HN 0.603 nan 8.280 nan 0.000 0.521 201 K N 3.309 123.561 120.400 -0.248 0.000 2.034 201 K HA -0.152 4.169 4.320 0.001 0.000 0.214 201 K C -0.949 175.475 176.600 -0.294 0.000 1.051 201 K CA 2.095 58.250 56.287 -0.220 0.000 0.931 201 K CB -0.688 31.716 32.500 -0.159 0.000 0.715 201 K HN 0.475 nan 8.250 nan 0.000 0.446 202 P HA -0.241 nan 4.420 nan 0.000 0.217 202 P C 1.008 178.190 177.300 -0.196 0.000 1.158 202 P CA 2.085 64.975 63.100 -0.351 0.000 0.887 202 P CB 0.001 31.431 31.700 -0.450 0.000 0.792 203 S N -3.307 112.278 115.700 -0.192 0.000 2.556 203 S HA 0.089 4.560 4.470 0.001 0.000 0.216 203 S C 0.407 175.025 174.600 0.030 0.000 0.970 203 S CA -0.340 57.891 58.200 0.051 0.000 0.912 203 S CB -0.997 62.365 63.200 0.270 0.000 0.790 203 S HN 0.054 nan 8.310 nan 0.000 0.504 204 N N 1.463 120.145 118.700 -0.031 0.000 2.696 204 N HA -0.113 4.628 4.740 0.001 0.000 0.256 204 N C -1.216 174.297 175.510 0.005 0.000 1.031 204 N CA 1.223 54.261 53.050 -0.021 0.000 0.730 204 N CB -1.768 36.710 38.487 -0.016 0.000 0.894 204 N HN 0.502 nan 8.380 nan 0.000 0.544 205 T N 1.294 115.861 114.554 0.020 0.000 2.892 205 T HA 0.336 4.687 4.350 0.001 0.000 0.311 205 T C 0.290 174.983 174.700 -0.011 0.000 1.033 205 T CA -0.580 61.532 62.100 0.021 0.000 0.991 205 T CB 1.665 70.569 68.868 0.061 0.000 0.981 205 T HN 0.050 nan 8.240 nan 0.000 0.457 206 K N 2.157 122.539 120.400 -0.031 0.000 2.221 206 K HA 0.809 5.130 4.320 0.001 0.000 0.258 206 K C -1.058 175.504 176.600 -0.062 0.000 0.944 206 K CA -0.853 55.403 56.287 -0.052 0.000 0.823 206 K CB 2.220 34.691 32.500 -0.049 0.000 1.113 206 K HN 0.260 nan 8.250 nan 0.000 0.431 207 V N 2.359 122.221 119.914 -0.086 0.000 2.808 207 V HA 0.244 4.364 4.120 0.001 0.000 0.308 207 V C -1.371 174.655 176.094 -0.114 0.000 1.099 207 V CA -0.985 61.258 62.300 -0.095 0.000 0.920 207 V CB 2.263 34.017 31.823 -0.114 0.000 1.014 207 V HN 0.750 nan 8.190 nan 0.000 0.425 208 D N 3.610 123.952 120.400 -0.097 0.000 2.408 208 D HA 0.413 5.054 4.640 0.001 0.000 0.243 208 D C -0.593 175.653 176.300 -0.090 0.000 1.075 208 D CA -0.366 53.570 54.000 -0.107 0.000 0.832 208 D CB 2.540 43.294 40.800 -0.077 0.000 1.162 208 D HN 0.487 nan 8.370 nan 0.000 0.515 209 K N 2.409 122.743 120.400 -0.111 0.000 2.502 209 K HA 0.310 4.630 4.320 0.001 0.000 0.254 209 K C -0.497 176.091 176.600 -0.020 0.000 0.947 209 K CA -0.783 55.468 56.287 -0.060 0.000 0.834 209 K CB 1.756 34.218 32.500 -0.063 0.000 1.112 209 K HN 0.215 nan 8.250 nan 0.000 0.427 210 R N 3.314 123.829 120.500 0.025 0.000 2.347 210 R HA 0.249 4.590 4.340 0.001 0.000 0.304 210 R C -1.111 175.262 176.300 0.122 0.000 1.072 210 R CA -0.370 55.778 56.100 0.080 0.000 0.980 210 R CB 0.783 31.119 30.300 0.060 0.000 0.986 210 R HN 0.330 nan 8.270 nan 0.000 0.448 211 V N 5.399 125.436 119.914 0.205 0.000 2.448 211 V HA 0.352 4.473 4.120 0.001 0.000 0.295 211 V C -0.357 175.864 176.094 0.212 0.000 1.025 211 V CA -0.613 61.815 62.300 0.213 0.000 0.859 211 V CB 1.410 33.407 31.823 0.291 0.000 0.988 211 V HN 0.953 nan 8.190 nan 0.000 0.431 212 E N 4.049 124.339 120.200 0.151 0.000 2.416 212 E HA 0.728 5.079 4.350 0.001 0.000 0.273 212 E C -2.840 173.817 176.600 0.096 0.000 0.935 212 E CA -1.974 54.508 56.400 0.137 0.000 0.784 212 E CB 1.133 30.901 29.700 0.114 0.000 1.301 212 E HN 0.410 nan 8.360 nan 0.000 0.454 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.132 63.100 0.053 0.000 0.800 213 P CB 0.000 31.729 31.700 0.049 0.000 0.726