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 2xhi_1_A DATA FIRST_RESID 10 DATA SEQUENCE RMGHRTLAST PALWASIPCP RSELRLDLVL PSGQSFRWRE QSPAHWSGVL DATA SEQUENCE ADQVWTLTQT EEQLHCTVYR GDKSQASRPT PDELEAVRKY FQLDVTLAQL DATA SEQUENCE YHHWGSVDSH FQEVAQKFQG VRLLRQDPIE CLFSFICSSN NNIARITGMV DATA SEQUENCE ERLCQAFGPR LIQLDDVTYH GFPSLQALAG PEVEAHLRKL GLGYRARYVS DATA SEQUENCE ASARAILEEQ GGLAWLQQLR ESSYEEAHKA LCILPGVGTC VADKICLMAL DATA SEQUENCE DKPQAVPVNV HMWHIAQRDY SWHPTTSQAK GPSPQTNKEL GNFFRSLWGP DATA SEQUENCE YAGWAQAVLF SADLRQ 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.318 176.300 0.030 0.000 0.893 10 R CA 0.000 56.114 56.100 0.024 0.000 0.921 10 R CB 0.000 30.308 30.300 0.014 0.000 0.687 11 M N 1.393 121.008 119.600 0.026 0.000 2.291 11 M HA 0.522 5.000 4.480 -0.004 0.000 0.324 11 M C 0.657 176.978 176.300 0.035 0.000 1.148 11 M CA 0.670 55.982 55.300 0.020 0.000 1.104 11 M CB 0.458 33.065 32.600 0.011 0.000 1.483 11 M HN 0.651 nan 8.290 nan 0.000 0.467 12 G N 1.053 109.860 108.800 0.012 0.000 2.756 12 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.678 12 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.678 12 G C -1.015 173.904 174.900 0.031 0.000 1.349 12 G CA -0.798 44.323 45.100 0.035 0.000 0.847 12 G HN 0.852 nan 8.290 nan 0.000 0.548 13 H N 0.625 119.742 119.070 0.078 0.000 2.848 13 H HA 0.438 4.992 4.556 -0.004 0.000 0.341 13 H C 1.457 176.910 175.328 0.209 0.000 1.060 13 H CA 0.541 56.675 56.048 0.142 0.000 1.444 13 H CB 0.486 30.322 29.762 0.124 0.000 1.446 13 H HN 0.581 nan 8.280 nan 0.000 0.583 14 R N 1.319 122.086 120.500 0.445 0.000 2.582 14 R HA 0.265 4.602 4.340 -0.004 0.000 0.271 14 R C 0.118 176.696 176.300 0.462 0.000 1.078 14 R CA -0.177 56.151 56.100 0.379 0.000 1.127 14 R CB 0.694 31.139 30.300 0.242 0.000 1.038 14 R HN 0.778 nan 8.270 nan 0.000 0.500 15 T N -1.263 113.510 114.554 0.364 0.000 2.916 15 T HA 0.214 4.562 4.350 -0.004 0.000 0.292 15 T C 0.592 175.423 174.700 0.219 0.000 1.064 15 T CA -0.990 61.167 62.100 0.095 0.000 1.011 15 T CB 1.222 69.887 68.868 -0.337 0.000 1.152 15 T HN 0.371 nan 8.240 nan 0.000 0.510 16 L N 1.337 122.452 121.223 -0.180 0.000 2.131 16 L HA 0.217 4.554 4.340 -0.004 0.000 0.210 16 L C 2.585 179.258 176.870 -0.329 0.000 1.092 16 L CA 2.362 56.695 54.840 -0.845 0.000 0.759 16 L CB -1.299 40.198 42.059 -0.937 0.000 0.903 16 L HN 0.940 nan 8.230 nan 0.000 0.435 17 A N -1.298 121.436 122.820 -0.143 0.000 1.930 17 A HA -0.115 4.202 4.320 -0.004 0.000 0.215 17 A C 2.449 180.033 177.584 0.000 0.000 1.176 17 A CA 1.446 53.441 52.037 -0.070 0.000 0.632 17 A CB -0.829 18.138 19.000 -0.055 0.000 0.819 17 A HN 0.596 nan 8.150 nan 0.000 0.445 18 S N -0.623 115.104 115.700 0.045 0.000 2.436 18 S HA -0.021 4.447 4.470 -0.004 0.000 0.228 18 S C 1.020 175.693 174.600 0.122 0.000 1.014 18 S CA 1.397 59.642 58.200 0.076 0.000 0.950 18 S CB -0.557 62.688 63.200 0.076 0.000 0.784 18 S HN 0.829 nan 8.310 nan 0.000 0.504 19 T N -1.477 113.210 114.554 0.220 0.000 3.658 19 T HA 0.459 4.806 4.350 -0.004 0.000 0.245 19 T C -2.097 172.811 174.700 0.346 0.000 1.292 19 T CA -1.296 60.948 62.100 0.240 0.000 1.598 19 T CB 1.225 70.210 68.868 0.195 0.000 0.861 19 T HN 0.025 nan 8.240 nan 0.000 0.663 20 P HA -0.132 nan 4.420 nan 0.000 0.217 20 P C 1.556 179.006 177.300 0.250 0.000 1.148 20 P CA 1.416 64.627 63.100 0.186 0.000 0.834 20 P CB -0.064 31.674 31.700 0.065 0.000 0.783 21 A N -0.866 122.057 122.820 0.172 0.000 2.167 21 A HA 0.040 4.358 4.320 -0.004 0.000 0.214 21 A C 2.053 179.694 177.584 0.095 0.000 1.151 21 A CA 0.578 52.684 52.037 0.115 0.000 0.735 21 A CB -1.074 17.963 19.000 0.062 0.000 0.802 21 A HN 0.165 nan 8.150 nan 0.000 0.467 22 L N -1.533 119.745 121.223 0.092 0.000 2.653 22 L HA 0.154 4.491 4.340 -0.004 0.000 0.231 22 L C -0.343 176.402 176.870 -0.208 0.000 1.153 22 L CA -0.496 54.283 54.840 -0.102 0.000 0.933 22 L CB -0.081 41.836 42.059 -0.237 0.000 1.175 22 L HN 0.458 nan 8.230 nan 0.000 0.473 23 W N 0.368 121.681 121.300 0.022 0.000 2.570 23 W HA 0.641 5.298 4.660 -0.005 0.000 0.337 23 W C 0.121 176.702 176.519 0.104 0.000 1.067 23 W CA -0.378 57.015 57.345 0.080 0.000 1.229 23 W CB 1.322 30.846 29.460 0.106 0.000 1.355 23 W HN -0.181 nan 8.180 nan 0.000 0.555 24 A N 1.611 124.646 122.820 0.359 0.000 2.423 24 A HA 0.875 5.192 4.320 -0.004 0.000 0.304 24 A C -0.580 177.171 177.584 0.277 0.000 1.104 24 A CA -0.661 51.534 52.037 0.263 0.000 0.757 24 A CB 1.326 20.434 19.000 0.180 0.000 1.313 24 A HN 0.603 nan 8.150 nan 0.000 0.423 25 S N -0.241 115.552 115.700 0.154 0.000 2.638 25 S HA 0.852 5.319 4.470 -0.004 0.000 0.302 25 S C -0.794 173.798 174.600 -0.013 0.000 1.096 25 S CA -0.560 57.650 58.200 0.017 0.000 0.953 25 S CB 1.161 64.283 63.200 -0.131 0.000 1.107 25 S HN 0.603 nan 8.310 nan 0.000 0.503 26 I N 1.543 122.066 120.570 -0.078 0.000 2.447 26 I HA 0.394 4.562 4.170 -0.004 0.000 0.287 26 I C -2.766 173.283 176.117 -0.115 0.000 1.023 26 I CA -2.620 58.639 61.300 -0.069 0.000 1.083 26 I CB 2.535 40.497 38.000 -0.062 0.000 1.245 26 I HN 0.419 nan 8.210 nan 0.000 0.434 27 P HA 0.046 nan 4.420 nan 0.000 0.267 27 P C -0.890 176.346 177.300 -0.106 0.000 1.209 27 P CA -0.086 62.956 63.100 -0.096 0.000 0.763 27 P CB 0.374 32.035 31.700 -0.065 0.000 0.816 28 C N 6.321 125.546 119.300 -0.126 0.000 3.080 28 C HA 0.346 4.804 4.460 -0.004 0.000 0.388 28 C C -2.852 172.056 174.990 -0.135 0.000 1.079 28 C CA -1.716 57.219 59.018 -0.138 0.000 1.289 28 C CB 0.524 28.155 27.740 -0.181 0.000 1.702 28 C HN 0.431 nan 8.230 nan 0.000 0.516 29 P HA 0.313 nan 4.420 nan 0.000 0.274 29 P C 0.647 177.875 177.300 -0.120 0.000 1.237 29 P CA -0.069 62.966 63.100 -0.107 0.000 0.793 29 P CB 0.671 32.312 31.700 -0.098 0.000 0.977 30 R N 0.795 121.231 120.500 -0.106 0.000 2.152 30 R HA -0.096 4.242 4.340 -0.004 0.000 0.232 30 R C 2.087 178.312 176.300 -0.124 0.000 1.117 30 R CA 1.797 57.832 56.100 -0.108 0.000 0.981 30 R CB -0.960 29.290 30.300 -0.084 0.000 0.870 30 R HN 0.636 nan 8.270 nan 0.000 0.451 31 S N 0.790 116.411 115.700 -0.131 0.000 2.440 31 S HA -0.137 4.331 4.470 -0.004 0.000 0.240 31 S C 1.585 176.054 174.600 -0.219 0.000 1.014 31 S CA 1.078 59.170 58.200 -0.180 0.000 0.980 31 S CB 0.032 63.138 63.200 -0.157 0.000 0.775 31 S HN 0.224 nan 8.310 nan 0.000 0.499 32 E N -0.006 120.097 120.200 -0.163 0.000 2.364 32 E HA 0.401 4.749 4.350 -0.004 0.000 0.196 32 E C -0.210 176.319 176.600 -0.119 0.000 0.990 32 E CA 0.127 56.443 56.400 -0.140 0.000 0.886 32 E CB 0.588 30.219 29.700 -0.115 0.000 0.866 32 E HN 0.532 nan 8.360 nan 0.000 0.493 33 L N 0.399 121.535 121.223 -0.144 0.000 2.641 33 L HA 0.335 4.672 4.340 -0.004 0.000 0.261 33 L C -1.762 175.011 176.870 -0.161 0.000 0.926 33 L CA -0.243 54.500 54.840 -0.161 0.000 0.917 33 L CB 1.639 43.531 42.059 -0.278 0.000 1.361 33 L HN -0.312 nan 8.230 nan 0.000 0.417 34 R N 5.582 126.004 120.500 -0.130 0.000 2.320 34 R HA 0.427 4.764 4.340 -0.004 0.000 0.319 34 R C 0.760 176.947 176.300 -0.188 0.000 0.969 34 R CA -0.527 55.499 56.100 -0.122 0.000 0.857 34 R CB 1.337 31.604 30.300 -0.056 0.000 1.160 34 R HN 0.859 nan 8.270 nan 0.000 0.491 35 L N 1.522 122.585 121.223 -0.266 0.000 2.043 35 L HA -0.278 4.060 4.340 -0.004 0.000 0.212 35 L C 1.927 178.426 176.870 -0.619 0.000 1.075 35 L CA 1.725 56.274 54.840 -0.484 0.000 0.752 35 L CB -0.249 41.492 42.059 -0.530 0.000 0.891 35 L HN 0.575 nan 8.230 nan 0.000 0.432 36 D N 0.220 120.451 120.400 -0.280 0.000 2.310 36 D HA -0.180 4.457 4.640 -0.004 0.000 0.212 36 D C 1.862 178.107 176.300 -0.091 0.000 0.965 36 D CA 1.107 55.050 54.000 -0.095 0.000 0.879 36 D CB -0.183 40.747 40.800 0.215 0.000 0.921 36 D HN 0.407 nan 8.370 nan 0.000 0.510 37 L N -0.119 121.050 121.223 -0.089 0.000 2.616 37 L HA 0.135 4.473 4.340 -0.004 0.000 0.229 37 L C 2.048 178.880 176.870 -0.064 0.000 1.110 37 L CA -0.102 54.735 54.840 -0.006 0.000 0.884 37 L CB 0.639 42.757 42.059 0.099 0.000 1.115 37 L HN -0.100 nan 8.230 nan 0.000 0.481 38 V N -0.434 119.375 119.914 -0.175 0.000 2.627 38 V HA -0.017 4.100 4.120 -0.004 0.000 0.239 38 V C 2.081 178.026 176.094 -0.249 0.000 1.077 38 V CA 0.634 62.828 62.300 -0.176 0.000 1.103 38 V CB 0.285 32.016 31.823 -0.153 0.000 0.802 38 V HN 0.236 nan 8.190 nan 0.000 0.482 39 L N 1.149 122.114 121.223 -0.431 0.000 2.217 39 L HA 0.004 4.342 4.340 -0.004 0.000 0.211 39 L C -0.626 176.143 176.870 -0.168 0.000 1.107 39 L CA 1.213 55.802 54.840 -0.418 0.000 0.783 39 L CB -1.146 40.475 42.059 -0.729 0.000 0.919 39 L HN 0.428 nan 8.230 nan 0.000 0.442 40 P HA 0.145 nan 4.420 nan 0.000 0.278 40 P C 0.464 177.809 177.300 0.076 0.000 1.502 40 P CA 0.268 63.434 63.100 0.110 0.000 1.114 40 P CB 0.797 32.657 31.700 0.268 0.000 1.541 41 S N -0.107 115.593 115.700 0.000 0.000 2.582 41 S HA 0.409 4.877 4.470 -0.004 0.000 0.234 41 S C 1.396 176.060 174.600 0.106 0.000 0.961 41 S CA 0.340 58.576 58.200 0.060 0.000 0.953 41 S CB -0.365 62.856 63.200 0.036 0.000 0.800 41 S HN 0.373 nan 8.310 nan 0.000 0.471 42 G N 1.578 110.341 108.800 -0.061 0.000 2.137 42 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.237 42 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.237 42 G C 0.520 175.289 174.900 -0.217 0.000 1.002 42 G CA 0.371 45.371 45.100 -0.166 0.000 0.702 42 G HN 0.502 nan 8.290 nan 0.000 0.515 43 Q N -0.493 119.142 119.800 -0.275 0.000 2.123 43 Q HA 0.290 4.628 4.340 -0.004 0.000 0.193 43 Q C 1.541 177.363 176.000 -0.297 0.000 0.981 43 Q CA 1.083 56.797 55.803 -0.149 0.000 0.833 43 Q CB 0.183 28.803 28.738 -0.196 0.000 0.914 43 Q HN 0.497 nan 8.270 nan 0.000 0.484 44 S N -1.037 114.467 115.700 -0.326 0.000 2.549 44 S HA 0.363 4.830 4.470 -0.004 0.000 0.297 44 S C -0.436 173.927 174.600 -0.396 0.000 1.115 44 S CA -0.694 57.388 58.200 -0.196 0.000 1.059 44 S CB 0.553 63.898 63.200 0.242 0.000 1.046 44 S HN 0.220 nan 8.310 nan 0.000 0.506 45 F N 1.952 121.968 119.950 0.110 0.000 2.639 45 F HA 0.427 4.952 4.527 -0.004 0.000 0.302 45 F C 1.933 177.828 175.800 0.159 0.000 1.097 45 F CA -0.492 57.586 58.000 0.130 0.000 1.294 45 F CB 0.436 39.464 39.000 0.047 0.000 1.027 45 F HN 0.373 nan 8.300 nan 0.000 0.550 46 R N -0.814 119.831 120.500 0.241 0.000 2.359 46 R HA 0.093 4.430 4.340 -0.004 0.000 0.231 46 R C -1.070 175.129 176.300 -0.169 0.000 0.913 46 R CA 0.111 56.215 56.100 0.007 0.000 1.075 46 R CB -0.282 29.923 30.300 -0.157 0.000 1.087 46 R HN 0.207 nan 8.270 nan 0.000 0.515 47 W N 0.778 122.253 121.300 0.291 0.000 2.736 47 W HA 0.464 5.121 4.660 -0.004 0.000 0.335 47 W C 0.284 177.075 176.519 0.455 0.000 1.059 47 W CA -0.670 56.911 57.345 0.394 0.000 1.226 47 W CB 1.300 30.999 29.460 0.398 0.000 1.416 47 W HN -0.391 nan 8.180 nan 0.000 0.505 48 R N 1.415 122.298 120.500 0.637 0.000 2.673 48 R HA 0.202 4.539 4.340 -0.004 0.000 0.281 48 R C -1.017 175.335 176.300 0.086 0.000 0.991 48 R CA -1.165 55.149 56.100 0.357 0.000 0.896 48 R CB 2.210 32.620 30.300 0.185 0.000 1.201 48 R HN 0.619 nan 8.270 nan 0.000 0.457 49 E N 2.757 122.708 120.200 -0.415 0.000 1.856 49 E HA 0.007 4.354 4.350 -0.004 0.000 0.263 49 E C 0.290 176.679 176.600 -0.351 0.000 1.137 49 E CA -0.058 55.845 56.400 -0.829 0.000 1.007 49 E CB 0.541 29.439 29.700 -1.337 0.000 1.117 49 E HN 0.286 nan 8.360 nan 0.000 0.438 50 Q N 0.766 120.435 119.800 -0.219 0.000 2.311 50 Q HA 0.048 4.385 4.340 -0.004 0.000 0.203 50 Q C 0.063 175.954 176.000 -0.183 0.000 0.954 50 Q CA 0.580 56.240 55.803 -0.237 0.000 0.885 50 Q CB 0.647 29.085 28.738 -0.501 0.000 0.963 50 Q HN 0.236 nan 8.270 nan 0.000 0.471 51 S N 0.580 116.207 115.700 -0.121 0.000 2.568 51 S HA 0.475 4.943 4.470 -0.004 0.000 0.293 51 S C -2.656 171.917 174.600 -0.047 0.000 1.089 51 S CA -1.272 56.880 58.200 -0.081 0.000 0.945 51 S CB 2.126 65.253 63.200 -0.121 0.000 1.077 51 S HN -0.116 nan 8.310 nan 0.000 0.485 52 P HA 0.231 nan 4.420 nan 0.000 0.263 52 P C 0.275 177.648 177.300 0.121 0.000 1.195 52 P CA 0.814 63.918 63.100 0.006 0.000 0.762 52 P CB 0.366 32.077 31.700 0.018 0.000 0.799 53 A N 2.448 125.286 122.820 0.030 0.000 3.396 53 A HA -0.248 4.069 4.320 -0.004 0.000 0.267 53 A C 0.004 177.603 177.584 0.025 0.000 1.139 53 A CA 1.050 53.135 52.037 0.080 0.000 1.115 53 A CB -2.869 16.176 19.000 0.075 0.000 1.133 53 A HN 0.703 nan 8.150 nan 0.000 0.920 54 H N -1.931 117.085 119.070 -0.091 0.000 2.539 54 H HA 0.542 5.096 4.556 -0.004 0.000 0.332 54 H C -0.685 174.620 175.328 -0.037 0.000 1.031 54 H CA -0.078 56.025 56.048 0.092 0.000 1.206 54 H CB 0.550 30.412 29.762 0.167 0.000 1.446 54 H HN 0.453 nan 8.280 nan 0.000 0.496 55 W N 2.441 123.969 121.300 0.379 0.000 2.376 55 W HA 0.565 5.223 4.660 -0.004 0.000 0.312 55 W C -0.316 176.589 176.519 0.644 0.000 1.060 55 W CA -0.445 57.163 57.345 0.440 0.000 1.221 55 W CB 1.425 31.080 29.460 0.325 0.000 1.281 55 W HN 0.390 nan 8.180 nan 0.000 0.456 56 S N 1.828 117.980 115.700 0.753 0.000 2.503 56 S HA 0.935 5.402 4.470 -0.004 0.000 0.301 56 S C 0.030 174.863 174.600 0.388 0.000 1.087 56 S CA -0.662 57.905 58.200 0.611 0.000 1.042 56 S CB 1.800 65.278 63.200 0.463 0.000 1.043 56 S HN 0.722 nan 8.310 nan 0.000 0.489 57 G N 0.400 109.124 108.800 -0.128 0.000 2.349 57 G HA2 0.446 4.404 3.960 -0.004 0.000 0.294 57 G HA3 0.446 4.404 3.960 -0.004 0.000 0.294 57 G C -1.915 172.576 174.900 -0.682 0.000 1.380 57 G CA -0.560 44.121 45.100 -0.698 0.000 0.811 57 G HN 0.623 nan 8.290 nan 0.000 0.519 58 V N 0.655 120.244 119.914 -0.543 0.000 2.407 58 V HA 0.692 4.810 4.120 -0.004 0.000 0.278 58 V C -0.018 175.937 176.094 -0.231 0.000 1.037 58 V CA -0.469 61.701 62.300 -0.216 0.000 0.900 58 V CB 1.112 32.910 31.823 -0.043 0.000 0.983 58 V HN 0.707 nan 8.190 nan 0.000 0.459 59 L N 4.777 125.992 121.223 -0.013 0.000 2.439 59 L HA 0.731 5.068 4.340 -0.004 0.000 0.270 59 L C 0.511 177.409 176.870 0.047 0.000 0.972 59 L CA -0.442 54.293 54.840 -0.174 0.000 0.836 59 L CB 1.538 43.384 42.059 -0.355 0.000 1.255 59 L HN 0.926 nan 8.230 nan 0.000 0.404 60 A N 3.561 126.372 122.820 -0.014 0.000 2.640 60 A HA -0.214 4.104 4.320 -0.004 0.000 0.300 60 A C 0.679 178.337 177.584 0.124 0.000 1.499 60 A CA 1.139 53.225 52.037 0.082 0.000 0.759 60 A CB -1.721 17.347 19.000 0.112 0.000 1.048 60 A HN 1.055 nan 8.150 nan 0.000 0.450 61 D N -2.137 118.322 120.400 0.097 0.000 3.059 61 D HA -0.192 4.445 4.640 -0.004 0.000 0.220 61 D C 0.253 176.594 176.300 0.070 0.000 1.169 61 D CA 2.077 56.128 54.000 0.085 0.000 0.902 61 D CB -0.963 39.883 40.800 0.076 0.000 1.116 61 D HN 0.995 nan 8.370 nan 0.000 0.417 62 Q N -0.712 119.151 119.800 0.106 0.000 2.451 62 Q HA 0.596 4.933 4.340 -0.004 0.000 0.281 62 Q C -0.323 175.700 176.000 0.038 0.000 1.099 62 Q CA -0.931 54.884 55.803 0.020 0.000 0.806 62 Q CB 2.782 31.488 28.738 -0.054 0.000 1.419 62 Q HN -0.081 nan 8.270 nan 0.000 0.427 63 V N 0.917 120.770 119.914 -0.101 0.000 2.546 63 V HA 0.320 4.437 4.120 -0.004 0.000 0.284 63 V C -0.961 175.134 176.094 0.003 0.000 1.050 63 V CA -0.156 62.061 62.300 -0.139 0.000 0.981 63 V CB 0.259 31.794 31.823 -0.480 0.000 0.990 63 V HN 0.606 nan 8.190 nan 0.000 0.474 64 W N 1.394 122.737 121.300 0.071 0.000 2.950 64 W HA 0.652 5.309 4.660 -0.005 0.000 0.340 64 W C -0.148 176.601 176.519 0.384 0.000 1.139 64 W CA -0.472 57.011 57.345 0.230 0.000 1.188 64 W CB 1.990 31.620 29.460 0.284 0.000 1.426 64 W HN 0.378 nan 8.180 nan 0.000 0.531 65 T N 3.367 118.293 114.554 0.618 0.000 2.829 65 T HA 0.737 5.084 4.350 -0.004 0.000 0.280 65 T C -0.725 174.374 174.700 0.665 0.000 0.999 65 T CA -0.648 61.845 62.100 0.655 0.000 0.983 65 T CB 0.687 69.935 68.868 0.633 0.000 0.968 65 T HN 0.127 nan 8.240 nan 0.000 0.446 66 L N 1.977 123.626 121.223 0.710 0.000 2.381 66 L HA 0.841 5.178 4.340 -0.004 0.000 0.268 66 L C 0.065 177.210 176.870 0.460 0.000 0.997 66 L CA -0.751 54.426 54.840 0.561 0.000 0.818 66 L CB 2.366 44.620 42.059 0.325 0.000 1.310 66 L HN 0.609 nan 8.230 nan 0.000 0.416 67 T N 1.198 115.927 114.554 0.291 0.000 2.821 67 T HA 0.477 4.824 4.350 -0.004 0.000 0.306 67 T C -1.993 172.726 174.700 0.031 0.000 1.313 67 T CA -0.550 61.553 62.100 0.005 0.000 1.012 67 T CB 2.071 70.585 68.868 -0.591 0.000 1.298 67 T HN 0.730 nan 8.240 nan 0.000 0.502 68 Q N 0.981 120.776 119.800 -0.007 0.000 2.397 68 Q HA 0.718 5.056 4.340 -0.004 0.000 0.275 68 Q C -0.572 175.452 176.000 0.040 0.000 1.090 68 Q CA -0.973 54.844 55.803 0.023 0.000 0.809 68 Q CB 1.943 30.643 28.738 -0.063 0.000 1.362 68 Q HN 0.728 nan 8.270 nan 0.000 0.431 69 T N -1.709 112.899 114.554 0.089 0.000 2.892 69 T HA 0.221 4.568 4.350 -0.004 0.000 0.280 69 T C 0.893 175.584 174.700 -0.014 0.000 1.004 69 T CA -0.110 62.015 62.100 0.042 0.000 0.950 69 T CB 0.972 69.905 68.868 0.108 0.000 1.309 69 T HN 0.740 nan 8.240 nan 0.000 0.592 70 E N 0.302 120.490 120.200 -0.018 0.000 2.118 70 E HA -0.141 4.206 4.350 -0.004 0.000 0.195 70 E C 1.618 178.184 176.600 -0.057 0.000 0.992 70 E CA 1.494 57.871 56.400 -0.038 0.000 0.804 70 E CB -0.079 29.602 29.700 -0.032 0.000 0.741 70 E HN 0.642 nan 8.360 nan 0.000 0.458 71 E N -0.672 119.494 120.200 -0.057 0.000 2.562 71 E HA 0.120 4.468 4.350 -0.004 0.000 0.214 71 E C -0.235 176.296 176.600 -0.115 0.000 0.979 71 E CA 0.031 56.385 56.400 -0.077 0.000 1.002 71 E CB 0.843 30.508 29.700 -0.059 0.000 1.048 71 E HN 0.153 nan 8.360 nan 0.000 0.488 72 Q N 0.611 120.319 119.800 -0.154 0.000 2.372 72 Q HA 0.378 4.715 4.340 -0.004 0.000 0.273 72 Q C -0.864 174.937 176.000 -0.333 0.000 1.078 72 Q CA -0.900 54.733 55.803 -0.285 0.000 0.806 72 Q CB 2.749 31.206 28.738 -0.469 0.000 1.332 72 Q HN 0.039 nan 8.270 nan 0.000 0.435 73 L N 3.231 124.267 121.223 -0.312 0.000 2.257 73 L HA 0.355 4.693 4.340 -0.004 0.000 0.290 73 L C -0.853 175.891 176.870 -0.209 0.000 1.044 73 L CA -0.015 54.679 54.840 -0.242 0.000 0.810 73 L CB 0.457 42.363 42.059 -0.254 0.000 1.193 73 L HN 0.449 nan 8.230 nan 0.000 0.425 74 H N 4.443 123.556 119.070 0.071 0.000 2.489 74 H HA 0.440 4.994 4.556 -0.003 0.000 0.322 74 H C -0.834 174.813 175.328 0.531 0.000 1.091 74 H CA -0.415 55.779 56.048 0.243 0.000 1.291 74 H CB 1.331 31.121 29.762 0.046 0.000 1.436 74 H HN 0.662 nan 8.280 nan 0.000 0.480 75 C N 2.196 121.915 119.300 0.698 0.000 2.563 75 C HA 0.521 4.979 4.460 -0.004 0.000 0.314 75 C C 0.603 175.760 174.990 0.279 0.000 1.199 75 C CA -0.645 58.709 59.018 0.559 0.000 1.564 75 C CB 1.875 29.900 27.740 0.475 0.000 2.173 75 C HN 0.803 nan 8.230 nan 0.000 0.485 76 T N 1.095 115.598 114.554 -0.085 0.000 2.933 76 T HA 0.685 5.033 4.350 -0.004 0.000 0.305 76 T C -1.644 172.679 174.700 -0.630 0.000 1.092 76 T CA -0.275 61.396 62.100 -0.716 0.000 1.008 76 T CB 1.534 69.383 68.868 -1.699 0.000 1.102 76 T HN 0.707 nan 8.240 nan 0.000 0.469 77 V N 5.553 124.913 119.914 -0.923 0.000 2.656 77 V HA 0.701 4.819 4.120 -0.004 0.000 0.307 77 V C -1.823 173.755 176.094 -0.861 0.000 1.051 77 V CA -0.673 60.933 62.300 -1.157 0.000 0.893 77 V CB 1.577 32.378 31.823 -1.704 0.000 0.999 77 V HN 0.935 nan 8.190 nan 0.000 0.426 78 Y N 6.149 126.128 120.300 -0.535 0.000 2.334 78 Y HA 0.567 5.115 4.550 -0.004 0.000 0.336 78 Y C 1.177 176.887 175.900 -0.317 0.000 0.960 78 Y CA -0.693 57.193 58.100 -0.356 0.000 1.164 78 Y CB 1.671 39.946 38.460 -0.309 0.000 1.155 78 Y HN 0.526 nan 8.280 nan 0.000 0.478 79 R N 1.411 121.834 120.500 -0.129 0.000 2.223 79 R HA 0.306 4.644 4.340 -0.004 0.000 0.198 79 R C 1.015 177.268 176.300 -0.077 0.000 0.984 79 R CA 0.711 56.737 56.100 -0.123 0.000 1.018 79 R CB 0.542 30.761 30.300 -0.135 0.000 0.945 79 R HN 0.964 nan 8.270 nan 0.000 0.479 80 G N -0.355 108.409 108.800 -0.058 0.000 3.183 80 G HA2 0.015 3.973 3.960 -0.004 0.000 0.140 80 G HA3 0.015 3.973 3.960 -0.004 0.000 0.140 80 G C -0.860 174.013 174.900 -0.045 0.000 1.209 80 G CA -0.007 45.062 45.100 -0.052 0.000 1.438 80 G HN 0.079 nan 8.290 nan 0.000 0.700 81 D N -1.362 119.012 120.400 -0.043 0.000 2.649 81 D HA 0.095 4.733 4.640 -0.004 0.000 0.507 81 D C 1.481 177.760 176.300 -0.035 0.000 1.091 81 D CA -0.059 53.919 54.000 -0.037 0.000 1.076 81 D CB 0.486 41.266 40.800 -0.033 0.000 1.647 81 D HN 0.248 nan 8.370 nan 0.000 0.356 82 K N 0.516 120.893 120.400 -0.038 0.000 2.099 82 K HA 0.119 4.437 4.320 -0.004 0.000 0.203 82 K C 0.703 177.283 176.600 -0.034 0.000 1.047 82 K CA 0.627 56.895 56.287 -0.033 0.000 0.963 82 K CB 0.283 32.764 32.500 -0.032 0.000 0.759 82 K HN 0.053 nan 8.250 nan 0.000 0.451 83 S N 1.773 117.448 115.700 -0.042 0.000 2.480 83 S HA 0.191 4.658 4.470 -0.004 0.000 0.286 83 S C -0.230 174.339 174.600 -0.052 0.000 1.180 83 S CA -0.845 57.328 58.200 -0.045 0.000 1.075 83 S CB 1.594 64.765 63.200 -0.049 0.000 0.996 83 S HN 0.112 nan 8.310 nan 0.000 0.487 84 Q N 0.986 120.757 119.800 -0.047 0.000 3.303 84 Q HA -0.180 4.158 4.340 -0.004 0.000 0.358 84 Q C 0.418 176.377 176.000 -0.069 0.000 1.358 84 Q CA 0.777 56.551 55.803 -0.048 0.000 0.839 84 Q CB -0.118 28.597 28.738 -0.039 0.000 1.299 84 Q HN 0.985 nan 8.270 nan 0.000 0.576 85 A N 3.272 126.048 122.820 -0.074 0.000 2.520 85 A HA 0.345 4.663 4.320 -0.004 0.000 0.245 85 A C 0.244 177.761 177.584 -0.111 0.000 1.072 85 A CA 0.711 52.681 52.037 -0.112 0.000 0.761 85 A CB 0.291 19.226 19.000 -0.107 0.000 1.004 85 A HN 0.743 nan 8.150 nan 0.000 0.499 86 S N 2.198 117.810 115.700 -0.148 0.000 2.615 86 S HA 0.649 5.116 4.470 -0.004 0.000 0.269 86 S C -0.420 174.084 174.600 -0.160 0.000 1.161 86 S CA -1.072 57.056 58.200 -0.120 0.000 0.817 86 S CB 0.782 63.932 63.200 -0.084 0.000 1.131 86 S HN 0.832 nan 8.310 nan 0.000 0.467 87 R N 0.900 121.336 120.500 -0.106 0.000 2.758 87 R HA 0.273 4.611 4.340 -0.004 0.000 0.263 87 R C -2.383 173.858 176.300 -0.098 0.000 1.010 87 R CA -0.826 55.220 56.100 -0.089 0.000 1.114 87 R CB -0.293 30.003 30.300 -0.006 0.000 0.985 87 R HN 0.452 nan 8.270 nan 0.000 0.439 88 P HA -0.017 nan 4.420 nan 0.000 0.269 88 P C -0.445 176.879 177.300 0.040 0.000 1.209 88 P CA -0.043 63.038 63.100 -0.030 0.000 0.776 88 P CB 0.629 32.423 31.700 0.156 0.000 0.876 89 T N -0.060 114.520 114.554 0.044 0.000 2.849 89 T HA 0.236 4.583 4.350 -0.004 0.000 0.284 89 T C -1.852 172.902 174.700 0.091 0.000 1.004 89 T CA -1.674 60.459 62.100 0.054 0.000 1.021 89 T CB 0.187 69.079 68.868 0.039 0.000 1.013 89 T HN 0.142 nan 8.240 nan 0.000 0.527 90 P HA -0.095 nan 4.420 nan 0.000 0.216 90 P C 0.954 178.306 177.300 0.087 0.000 1.153 90 P CA 1.068 64.213 63.100 0.075 0.000 0.858 90 P CB 0.004 31.735 31.700 0.052 0.000 0.789 91 D N -0.753 119.696 120.400 0.082 0.000 2.117 91 D HA -0.145 4.492 4.640 -0.004 0.000 0.197 91 D C 1.883 178.263 176.300 0.133 0.000 0.987 91 D CA 1.099 55.152 54.000 0.089 0.000 0.829 91 D CB -0.539 40.305 40.800 0.073 0.000 0.961 91 D HN 0.322 nan 8.370 nan 0.000 0.460 92 E N -0.101 120.205 120.200 0.178 0.000 2.077 92 E HA -0.133 4.214 4.350 -0.004 0.000 0.193 92 E C 1.917 178.728 176.600 0.353 0.000 0.989 92 E CA 0.353 56.949 56.400 0.327 0.000 0.800 92 E CB 0.029 29.938 29.700 0.349 0.000 0.746 92 E HN 0.101 nan 8.360 nan 0.000 0.452 93 L N 1.402 122.786 121.223 0.268 0.000 2.079 93 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 93 L C 2.184 179.101 176.870 0.078 0.000 1.081 93 L CA 1.601 56.536 54.840 0.159 0.000 0.752 93 L CB -0.879 41.263 42.059 0.138 0.000 0.896 93 L HN 0.099 nan 8.230 nan 0.000 0.433 94 E N -0.442 119.811 120.200 0.088 0.000 2.160 94 E HA -0.161 4.187 4.350 -0.004 0.000 0.195 94 E C 2.239 178.877 176.600 0.063 0.000 0.991 94 E CA 1.221 57.661 56.400 0.068 0.000 0.810 94 E CB -0.055 29.684 29.700 0.066 0.000 0.742 94 E HN 0.446 nan 8.360 nan 0.000 0.466 95 A N 0.668 123.530 122.820 0.070 0.000 1.933 95 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 95 A C 2.579 180.155 177.584 -0.014 0.000 1.175 95 A CA 1.397 53.465 52.037 0.050 0.000 0.628 95 A CB -0.533 18.527 19.000 0.099 0.000 0.814 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 V N 0.013 119.860 119.914 -0.112 0.000 2.358 96 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 96 V C 2.600 178.794 176.094 0.167 0.000 1.047 96 V CA 2.111 64.351 62.300 -0.100 0.000 1.035 96 V CB -0.836 30.827 31.823 -0.266 0.000 0.658 96 V HN 0.509 nan 8.190 nan 0.000 0.452 97 R N 0.118 120.678 120.500 0.100 0.000 2.096 97 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 97 R C 2.414 178.793 176.300 0.131 0.000 1.127 97 R CA 1.300 57.472 56.100 0.121 0.000 0.968 97 R CB -0.292 30.047 30.300 0.066 0.000 0.861 97 R HN 0.507 nan 8.270 nan 0.000 0.440 98 K N -0.414 120.048 120.400 0.103 0.000 2.097 98 K HA -0.172 4.145 4.320 -0.004 0.000 0.205 98 K C 1.964 178.611 176.600 0.077 0.000 1.050 98 K CA 1.160 57.499 56.287 0.087 0.000 0.938 98 K CB -0.206 32.341 32.500 0.077 0.000 0.718 98 K HN 0.172 nan 8.250 nan 0.000 0.442 99 Y N 0.380 120.625 120.300 -0.091 0.000 2.242 99 Y HA -0.140 4.407 4.550 -0.005 0.000 0.291 99 Y C 1.436 177.106 175.900 -0.383 0.000 1.137 99 Y CA 1.365 59.316 58.100 -0.248 0.000 1.181 99 Y CB -0.103 38.144 38.460 -0.356 0.000 0.989 99 Y HN -0.089 nan 8.280 nan 0.000 0.527 100 F N 0.712 120.622 119.950 -0.068 0.000 2.797 100 F HA 0.065 4.589 4.527 -0.005 0.000 0.302 100 F C 0.742 176.503 175.800 -0.066 0.000 1.130 100 F CA 0.523 58.434 58.000 -0.148 0.000 1.387 100 F CB -0.278 38.661 39.000 -0.102 0.000 1.107 100 F HN -0.006 nan 8.300 nan 0.000 0.577 101 Q N 0.377 120.239 119.800 0.104 0.000 2.451 101 Q HA -0.243 4.095 4.340 -0.004 0.000 0.305 101 Q C 0.964 177.071 176.000 0.177 0.000 1.345 101 Q CA 0.163 56.062 55.803 0.159 0.000 0.854 101 Q CB -1.954 26.943 28.738 0.266 0.000 1.162 101 Q HN 0.541 nan 8.270 nan 0.000 0.440 102 L N -0.481 120.822 121.223 0.133 0.000 2.551 102 L HA -0.109 4.228 4.340 -0.004 0.000 0.228 102 L C 1.508 178.403 176.870 0.041 0.000 1.153 102 L CA 0.528 55.419 54.840 0.085 0.000 0.851 102 L CB -0.096 41.994 42.059 0.053 0.000 0.959 102 L HN 0.224 nan 8.230 nan 0.000 0.451 103 D N -0.339 120.088 120.400 0.046 0.000 2.269 103 D HA -0.033 4.605 4.640 -0.004 0.000 0.208 103 D C 0.736 177.023 176.300 -0.023 0.000 0.963 103 D CA 0.565 54.569 54.000 0.006 0.000 0.864 103 D CB 0.183 40.990 40.800 0.012 0.000 0.936 103 D HN 0.022 nan 8.370 nan 0.000 0.505 104 V N 1.483 121.399 119.914 0.004 0.000 2.455 104 V HA 0.093 4.210 4.120 -0.004 0.000 0.273 104 V C 0.471 176.502 176.094 -0.105 0.000 1.045 104 V CA -0.045 62.194 62.300 -0.101 0.000 0.976 104 V CB 1.347 33.084 31.823 -0.144 0.000 0.993 104 V HN -0.047 nan 8.190 nan 0.000 0.475 105 T N 6.975 121.418 114.554 -0.184 0.000 2.875 105 T HA 0.165 4.513 4.350 -0.004 0.000 0.307 105 T C 1.020 175.599 174.700 -0.201 0.000 1.013 105 T CA -0.249 61.753 62.100 -0.163 0.000 0.970 105 T CB 0.787 69.551 68.868 -0.174 0.000 0.986 105 T HN 0.495 nan 8.240 nan 0.000 0.536 106 L N 3.899 125.049 121.223 -0.123 0.000 2.079 106 L HA -0.085 4.253 4.340 -0.004 0.000 0.210 106 L C 2.499 179.262 176.870 -0.178 0.000 1.081 106 L CA 1.952 56.733 54.840 -0.099 0.000 0.752 106 L CB -0.778 41.261 42.059 -0.034 0.000 0.896 106 L HN 0.704 nan 8.230 nan 0.000 0.433 107 A N -1.489 121.215 122.820 -0.195 0.000 1.940 107 A HA -0.237 4.081 4.320 -0.004 0.000 0.219 107 A C 2.161 179.679 177.584 -0.110 0.000 1.176 107 A CA 1.643 53.586 52.037 -0.157 0.000 0.631 107 A CB -0.473 18.444 19.000 -0.138 0.000 0.814 107 A HN 0.596 nan 8.150 nan 0.000 0.446 108 Q N -0.341 119.350 119.800 -0.181 0.000 2.050 108 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 108 Q C 2.237 178.064 176.000 -0.289 0.000 0.980 108 Q CA 1.346 57.025 55.803 -0.206 0.000 0.840 108 Q CB -0.415 28.171 28.738 -0.252 0.000 0.898 108 Q HN 0.729 nan 8.270 nan 0.000 0.424 109 L N -0.659 120.258 121.223 -0.510 0.000 2.017 109 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 109 L C 2.419 178.651 176.870 -1.063 0.000 1.073 109 L CA 1.149 55.337 54.840 -1.086 0.000 0.745 109 L CB -0.663 40.577 42.059 -1.365 0.000 0.894 109 L HN 0.158 nan 8.230 nan 0.000 0.432 110 Y N -0.510 119.450 120.300 -0.568 0.000 2.165 110 Y HA -0.316 4.231 4.550 -0.004 0.000 0.286 110 Y C 2.855 178.739 175.900 -0.026 0.000 1.155 110 Y CA 1.600 59.675 58.100 -0.041 0.000 1.164 110 Y CB -0.840 37.729 38.460 0.181 0.000 0.978 110 Y HN 0.274 nan 8.280 nan 0.000 0.513 111 H N -1.176 117.900 119.070 0.010 0.000 2.321 111 H HA -0.221 4.333 4.556 -0.003 0.000 0.300 111 H C 2.247 177.543 175.328 -0.052 0.000 1.087 111 H CA 2.072 58.119 56.048 -0.002 0.000 1.319 111 H CB -0.250 29.491 29.762 -0.036 0.000 1.379 111 H HN 0.487 nan 8.280 nan 0.000 0.501 112 H N -0.003 118.906 119.070 -0.269 0.000 2.321 112 H HA -0.158 4.397 4.556 -0.003 0.000 0.300 112 H C 2.120 177.322 175.328 -0.210 0.000 1.087 112 H CA 2.292 58.163 56.048 -0.295 0.000 1.319 112 H CB -0.539 29.017 29.762 -0.344 0.000 1.379 112 H HN 0.332 nan 8.280 nan 0.000 0.501 113 W N 0.577 121.607 121.300 -0.449 0.000 2.388 113 W HA 0.089 4.748 4.660 -0.002 0.000 0.294 113 W C 2.714 179.001 176.519 -0.387 0.000 1.212 113 W CA 1.184 58.131 57.345 -0.663 0.000 1.271 113 W CB -1.242 27.375 29.460 -1.405 0.000 1.126 113 W HN 0.451 nan 8.180 nan 0.000 0.535 114 G N -0.292 108.518 108.800 0.016 0.000 2.443 114 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.219 114 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.219 114 G C 1.669 176.577 174.900 0.013 0.000 1.131 114 G CA 1.141 46.342 45.100 0.169 0.000 0.775 114 G HN 0.198 nan 8.290 nan 0.000 0.547 115 S N -0.177 115.429 115.700 -0.158 0.000 2.406 115 S HA -0.076 4.391 4.470 -0.004 0.000 0.228 115 S C 2.380 176.930 174.600 -0.084 0.000 1.020 115 S CA 1.238 59.340 58.200 -0.163 0.000 0.965 115 S CB 0.048 63.079 63.200 -0.281 0.000 0.798 115 S HN 0.497 nan 8.310 nan 0.000 0.488 116 V N -0.978 118.876 119.914 -0.101 0.000 3.647 116 V HA 0.344 4.462 4.120 -0.004 0.000 0.279 116 V C -0.132 176.012 176.094 0.083 0.000 1.314 116 V CA 0.248 62.529 62.300 -0.031 0.000 1.125 116 V CB 0.000 31.769 31.823 -0.091 0.000 0.907 116 V HN 0.218 nan 8.190 nan 0.000 0.434 117 D N -0.342 120.153 120.400 0.159 0.000 2.319 117 D HA 0.262 4.900 4.640 -0.004 0.000 0.237 117 D C 0.825 177.312 176.300 0.311 0.000 1.353 117 D CA 0.427 54.612 54.000 0.309 0.000 0.992 117 D CB 1.697 42.822 40.800 0.543 0.000 1.368 117 D HN -0.033 nan 8.370 nan 0.000 0.564 118 S N 2.546 118.384 115.700 0.231 0.000 2.419 118 S HA -0.243 4.224 4.470 -0.004 0.000 0.233 118 S C 1.602 176.315 174.600 0.187 0.000 1.016 118 S CA 1.652 59.960 58.200 0.180 0.000 0.974 118 S CB -0.200 63.079 63.200 0.132 0.000 0.786 118 S HN 0.666 nan 8.310 nan 0.000 0.492 119 H N -0.267 118.892 119.070 0.148 0.000 2.372 119 H HA 0.054 4.608 4.556 -0.004 0.000 0.301 119 H C 1.697 177.108 175.328 0.138 0.000 1.065 119 H CA 1.790 57.879 56.048 0.068 0.000 1.364 119 H CB -0.714 28.980 29.762 -0.113 0.000 1.406 119 H HN 0.482 nan 8.280 nan 0.000 0.521 120 F N 1.233 121.231 119.950 0.080 0.000 2.126 120 F HA -0.246 4.279 4.527 -0.004 0.000 0.299 120 F C 2.721 178.476 175.800 -0.076 0.000 1.096 120 F CA 2.109 60.103 58.000 -0.010 0.000 1.255 120 F CB -0.319 38.768 39.000 0.144 0.000 0.997 120 F HN 0.318 nan 8.300 nan 0.000 0.479 121 Q N 0.274 120.210 119.800 0.227 0.000 2.096 121 Q HA -0.250 4.088 4.340 -0.004 0.000 0.204 121 Q C 2.061 178.052 176.000 -0.016 0.000 0.982 121 Q CA 2.157 58.047 55.803 0.145 0.000 0.850 121 Q CB -0.213 28.611 28.738 0.145 0.000 0.901 121 Q HN 0.586 nan 8.270 nan 0.000 0.422 122 E N -0.513 119.639 120.200 -0.079 0.000 2.051 122 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 122 E C 2.121 178.629 176.600 -0.152 0.000 0.991 122 E CA 1.488 57.831 56.400 -0.095 0.000 0.799 122 E CB 0.013 29.669 29.700 -0.073 0.000 0.748 122 E HN 0.231 nan 8.360 nan 0.000 0.449 123 V N 1.734 121.451 119.914 -0.329 0.000 2.343 123 V HA -0.254 3.863 4.120 -0.004 0.000 0.247 123 V C 2.447 178.451 176.094 -0.149 0.000 1.051 123 V CA 1.729 63.875 62.300 -0.256 0.000 1.036 123 V CB -0.818 30.713 31.823 -0.486 0.000 0.654 123 V HN 0.294 nan 8.190 nan 0.000 0.451 124 A N -0.897 121.698 122.820 -0.375 0.000 1.986 124 A HA -0.342 3.976 4.320 -0.004 0.000 0.220 124 A C 2.191 179.846 177.584 0.117 0.000 1.171 124 A CA 2.203 54.136 52.037 -0.172 0.000 0.640 124 A CB -0.529 18.404 19.000 -0.112 0.000 0.811 124 A HN 0.631 nan 8.150 nan 0.000 0.451 125 Q N -0.796 119.030 119.800 0.044 0.000 2.167 125 Q HA -0.112 4.225 4.340 -0.004 0.000 0.202 125 Q C 1.748 177.747 176.000 -0.003 0.000 0.970 125 Q CA 1.501 57.333 55.803 0.048 0.000 0.855 125 Q CB -0.044 28.709 28.738 0.025 0.000 0.911 125 Q HN 0.684 nan 8.270 nan 0.000 0.438 126 K N -0.901 119.474 120.400 -0.042 0.000 2.356 126 K HA 0.046 4.364 4.320 -0.004 0.000 0.195 126 K C -0.188 176.104 176.600 -0.513 0.000 1.037 126 K CA 0.283 56.411 56.287 -0.265 0.000 1.014 126 K CB 0.573 32.875 32.500 -0.330 0.000 0.815 126 K HN 0.027 nan 8.250 nan 0.000 0.507 127 F N 2.564 122.523 119.950 0.015 0.000 2.471 127 F HA 0.160 4.685 4.527 -0.004 0.000 0.318 127 F C -0.075 175.829 175.800 0.173 0.000 1.308 127 F CA -1.124 56.904 58.000 0.046 0.000 1.162 127 F CB 0.670 39.662 39.000 -0.013 0.000 1.383 127 F HN -0.064 nan 8.300 nan 0.000 0.552 128 Q N -0.534 119.374 119.800 0.180 0.000 2.306 128 Q HA 0.632 4.970 4.340 -0.004 0.000 0.241 128 Q C 0.940 176.958 176.000 0.030 0.000 0.948 128 Q CA -0.125 55.737 55.803 0.097 0.000 0.886 128 Q CB 1.569 30.283 28.738 -0.039 0.000 1.227 128 Q HN 0.621 nan 8.270 nan 0.000 0.457 129 G N 0.495 109.217 108.800 -0.129 0.000 2.136 129 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.242 129 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.242 129 G C -0.164 174.761 174.900 0.042 0.000 0.989 129 G CA -0.022 45.029 45.100 -0.081 0.000 0.682 129 G HN 0.555 nan 8.290 nan 0.000 0.522 130 V N 2.326 122.361 119.914 0.202 0.000 2.338 130 V HA 0.468 4.585 4.120 -0.004 0.000 0.255 130 V C 1.032 177.274 176.094 0.247 0.000 1.082 130 V CA 0.408 62.830 62.300 0.203 0.000 0.951 130 V CB -0.071 31.886 31.823 0.224 0.000 1.102 130 V HN 0.746 nan 8.190 nan 0.000 0.489 131 R N 4.206 124.778 120.500 0.120 0.000 2.893 131 R HA 0.872 5.210 4.340 -0.004 0.000 0.245 131 R C -1.161 175.008 176.300 -0.219 0.000 1.192 131 R CA -1.023 55.145 56.100 0.112 0.000 1.077 131 R CB 1.255 31.670 30.300 0.192 0.000 1.253 131 R HN 0.370 nan 8.270 nan 0.000 0.505 132 L N 1.206 122.033 121.223 -0.660 0.000 2.322 132 L HA 0.435 4.773 4.340 -0.004 0.000 0.281 132 L C -0.854 175.623 176.870 -0.656 0.000 1.014 132 L CA -0.763 53.563 54.840 -0.858 0.000 0.815 132 L CB 1.715 42.761 42.059 -1.688 0.000 1.247 132 L HN 0.572 nan 8.230 nan 0.000 0.421 133 L N 3.731 124.610 121.223 -0.573 0.000 2.453 133 L HA 0.415 4.753 4.340 -0.004 0.000 0.261 133 L C 0.325 176.868 176.870 -0.545 0.000 1.179 133 L CA -0.358 54.054 54.840 -0.712 0.000 0.813 133 L CB 0.406 41.924 42.059 -0.902 0.000 1.110 133 L HN 0.596 nan 8.230 nan 0.000 0.466 134 R N 1.737 121.924 120.500 -0.522 0.000 2.272 134 R HA 0.267 4.605 4.340 -0.004 0.000 0.323 134 R C -0.915 175.263 176.300 -0.204 0.000 1.002 134 R CA -0.423 55.521 56.100 -0.260 0.000 0.900 134 R CB 0.694 30.922 30.300 -0.119 0.000 1.151 134 R HN 0.600 nan 8.270 nan 0.000 0.507 135 Q N 1.964 121.683 119.800 -0.135 0.000 2.227 135 Q HA 0.103 4.440 4.340 -0.004 0.000 0.245 135 Q C -0.820 175.193 176.000 0.022 0.000 0.926 135 Q CA -0.746 55.050 55.803 -0.012 0.000 0.895 135 Q CB 1.611 30.339 28.738 -0.017 0.000 1.230 135 Q HN 0.545 nan 8.270 nan 0.000 0.450 136 D N 1.734 122.167 120.400 0.054 0.000 2.493 136 D HA -0.021 4.617 4.640 -0.004 0.000 0.240 136 D C -1.756 174.537 176.300 -0.012 0.000 1.142 136 D CA -1.109 52.907 54.000 0.025 0.000 0.872 136 D CB 0.937 41.756 40.800 0.031 0.000 1.173 136 D HN 0.170 nan 8.370 nan 0.000 0.467 137 P HA -0.176 nan 4.420 nan 0.000 0.216 137 P C 1.315 178.609 177.300 -0.009 0.000 1.153 137 P CA 0.756 63.848 63.100 -0.013 0.000 0.858 137 P CB 0.122 31.815 31.700 -0.012 0.000 0.789 138 I N -0.302 120.296 120.570 0.046 0.000 2.226 138 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 138 I C 2.396 178.492 176.117 -0.036 0.000 1.100 138 I CA 1.629 63.019 61.300 0.150 0.000 1.374 138 I CB -1.518 36.657 38.000 0.291 0.000 1.057 138 I HN 0.119 nan 8.210 nan 0.000 0.413 139 E N 0.241 120.204 120.200 -0.395 0.000 2.077 139 E HA -0.266 4.082 4.350 -0.004 0.000 0.193 139 E C 2.528 178.777 176.600 -0.584 0.000 0.989 139 E CA 1.831 57.526 56.400 -1.175 0.000 0.800 139 E CB -0.141 29.070 29.700 -0.815 0.000 0.746 139 E HN 0.475 nan 8.360 nan 0.000 0.452 140 C N 0.129 119.284 119.300 -0.242 0.000 2.432 140 C HA -0.111 4.346 4.460 -0.004 0.000 0.277 140 C C 2.627 177.625 174.990 0.013 0.000 1.249 140 C CA 0.974 59.952 59.018 -0.066 0.000 1.725 140 C CB -1.226 26.538 27.740 0.040 0.000 2.028 140 C HN 0.669 nan 8.230 nan 0.000 0.477 141 L N 0.435 121.628 121.223 -0.050 0.000 1.970 141 L HA -0.061 4.277 4.340 -0.004 0.000 0.212 141 L C 2.085 178.850 176.870 -0.175 0.000 1.071 141 L CA 2.406 57.166 54.840 -0.134 0.000 0.751 141 L CB -1.377 40.499 42.059 -0.305 0.000 0.889 141 L HN 0.375 nan 8.230 nan 0.000 0.432 142 F N -0.510 119.475 119.950 0.060 0.000 2.234 142 F HA -0.102 4.423 4.527 -0.004 0.000 0.299 142 F C 2.548 178.414 175.800 0.110 0.000 1.087 142 F CA 1.266 59.355 58.000 0.148 0.000 1.340 142 F CB -0.721 38.487 39.000 0.346 0.000 1.031 142 F HN 0.068 nan 8.300 nan 0.000 0.500 143 S N -0.145 115.624 115.700 0.116 0.000 2.368 143 S HA -0.146 4.322 4.470 -0.004 0.000 0.225 143 S C 1.839 176.329 174.600 -0.183 0.000 1.030 143 S CA 1.181 59.347 58.200 -0.057 0.000 0.999 143 S CB -0.624 62.483 63.200 -0.154 0.000 0.844 143 S HN 0.303 nan 8.310 nan 0.000 0.459 144 F N 1.273 121.278 119.950 0.093 0.000 2.325 144 F HA 0.065 4.589 4.527 -0.005 0.000 0.299 144 F C 2.016 177.838 175.800 0.037 0.000 1.090 144 F CA 0.406 58.446 58.000 0.066 0.000 1.392 144 F CB -0.408 38.622 39.000 0.050 0.000 1.053 144 F HN 0.144 nan 8.300 nan 0.000 0.521 145 I N -0.724 119.950 120.570 0.172 0.000 2.208 145 I HA -0.352 3.816 4.170 -0.004 0.000 0.245 145 I C 2.118 178.334 176.117 0.165 0.000 1.097 145 I CA 1.016 62.413 61.300 0.161 0.000 1.363 145 I CB -0.564 37.527 38.000 0.152 0.000 1.051 145 I HN 0.236 nan 8.210 nan 0.000 0.413 146 C N 0.441 119.796 119.300 0.091 0.000 2.472 146 C HA -0.061 4.397 4.460 -0.004 0.000 0.278 146 C C 3.005 177.964 174.990 -0.052 0.000 1.447 146 C CA 1.132 60.148 59.018 -0.003 0.000 1.773 146 C CB -1.360 26.329 27.740 -0.085 0.000 1.793 146 C HN 0.639 nan 8.230 nan 0.000 0.544 147 S N 0.756 116.463 115.700 0.011 0.000 2.528 147 S HA -0.005 4.462 4.470 -0.004 0.000 0.219 147 S C 0.834 175.517 174.600 0.139 0.000 0.985 147 S CA 0.443 58.678 58.200 0.058 0.000 0.914 147 S CB -0.469 62.893 63.200 0.269 0.000 0.776 147 S HN 0.650 nan 8.310 nan 0.000 0.526 148 S N 2.155 117.949 115.700 0.156 0.000 2.549 148 S HA 0.290 4.757 4.470 -0.004 0.000 0.279 148 S C 0.289 174.997 174.600 0.180 0.000 1.321 148 S CA -0.257 58.053 58.200 0.184 0.000 1.054 148 S CB -0.035 63.295 63.200 0.216 0.000 0.899 148 S HN 0.503 nan 8.310 nan 0.000 0.497 149 N N 1.553 120.359 118.700 0.177 0.000 2.688 149 N HA -0.221 4.516 4.740 -0.004 0.000 0.258 149 N C -0.901 174.689 175.510 0.133 0.000 1.016 149 N CA 1.036 54.187 53.050 0.167 0.000 0.747 149 N CB -1.546 37.080 38.487 0.231 0.000 0.895 149 N HN 0.862 nan 8.380 nan 0.000 0.543 150 N N -0.230 118.545 118.700 0.125 0.000 3.116 150 N HA 0.406 5.143 4.740 -0.004 0.000 0.244 150 N C -1.584 174.005 175.510 0.132 0.000 1.485 150 N CA -0.430 52.676 53.050 0.094 0.000 0.884 150 N CB 0.748 39.262 38.487 0.046 0.000 1.415 150 N HN 0.464 nan 8.380 nan 0.000 0.524 151 N N -0.386 118.385 118.700 0.118 0.000 2.335 151 N HA 0.451 5.189 4.740 -0.004 0.000 0.304 151 N C 0.831 176.447 175.510 0.177 0.000 1.135 151 N CA -0.680 52.468 53.050 0.163 0.000 0.817 151 N CB 1.513 40.082 38.487 0.138 0.000 1.294 151 N HN 0.533 nan 8.380 nan 0.000 0.497 152 I N 0.318 121.046 120.570 0.263 0.000 2.194 152 I HA -0.313 3.855 4.170 -0.004 0.000 0.246 152 I C 2.338 178.616 176.117 0.268 0.000 1.093 152 I CA 1.826 63.343 61.300 0.361 0.000 1.355 152 I CB -0.455 37.793 38.000 0.412 0.000 1.046 152 I HN 0.839 nan 8.210 nan 0.000 0.413 153 A N 0.651 123.589 122.820 0.196 0.000 1.877 153 A HA -0.250 4.068 4.320 -0.004 0.000 0.216 153 A C 2.434 180.082 177.584 0.107 0.000 1.186 153 A CA 1.915 54.046 52.037 0.156 0.000 0.620 153 A CB -0.630 18.444 19.000 0.123 0.000 0.822 153 A HN 0.383 nan 8.150 nan 0.000 0.443 154 R N -0.136 120.411 120.500 0.078 0.000 2.073 154 R HA -0.081 4.256 4.340 -0.004 0.000 0.234 154 R C 1.956 178.245 176.300 -0.018 0.000 1.134 154 R CA 1.798 57.914 56.100 0.027 0.000 0.952 154 R CB -0.499 29.811 30.300 0.016 0.000 0.850 154 R HN 0.516 nan 8.270 nan 0.000 0.433 155 I N 0.606 121.141 120.570 -0.058 0.000 2.194 155 I HA -0.323 3.845 4.170 -0.004 0.000 0.246 155 I C 2.168 178.155 176.117 -0.217 0.000 1.093 155 I CA 1.875 63.032 61.300 -0.239 0.000 1.355 155 I CB -0.610 37.078 38.000 -0.520 0.000 1.046 155 I HN 0.285 nan 8.210 nan 0.000 0.413 156 T N 0.569 115.127 114.554 0.006 0.000 2.665 156 T HA -0.171 4.177 4.350 -0.004 0.000 0.268 156 T C 1.948 176.692 174.700 0.074 0.000 1.035 156 T CA 1.679 63.872 62.100 0.155 0.000 1.151 156 T CB -0.856 68.177 68.868 0.274 0.000 0.862 156 T HN 0.628 nan 8.240 nan 0.000 0.438 157 G N 0.914 109.740 108.800 0.042 0.000 2.418 157 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.217 157 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.217 157 G C 1.578 176.464 174.900 -0.022 0.000 1.158 157 G CA 0.741 45.848 45.100 0.011 0.000 0.771 157 G HN 0.407 nan 8.290 nan 0.000 0.545 158 M N -0.002 119.571 119.600 -0.046 0.000 2.108 158 M HA -0.084 4.394 4.480 -0.004 0.000 0.261 158 M C 2.667 178.933 176.300 -0.057 0.000 1.066 158 M CA 1.034 56.296 55.300 -0.064 0.000 1.107 158 M CB -0.323 32.223 32.600 -0.091 0.000 1.356 158 M HN 0.111 nan 8.290 nan 0.000 0.406 159 V N 0.066 119.954 119.914 -0.044 0.000 2.343 159 V HA -0.255 3.863 4.120 -0.004 0.000 0.247 159 V C 2.046 178.142 176.094 0.003 0.000 1.051 159 V CA 1.905 64.215 62.300 0.017 0.000 1.036 159 V CB -0.679 31.193 31.823 0.082 0.000 0.654 159 V HN 0.471 nan 8.190 nan 0.000 0.451 160 E N -0.308 119.892 120.200 0.001 0.000 2.077 160 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 160 E C 2.519 179.056 176.600 -0.104 0.000 0.989 160 E CA 1.188 57.569 56.400 -0.030 0.000 0.800 160 E CB -0.088 29.601 29.700 -0.019 0.000 0.746 160 E HN 0.506 nan 8.360 nan 0.000 0.452 161 R N 0.124 120.564 120.500 -0.100 0.000 2.119 161 R HA -0.012 4.326 4.340 -0.004 0.000 0.222 161 R C 2.546 178.738 176.300 -0.179 0.000 1.088 161 R CA 0.412 56.428 56.100 -0.140 0.000 0.984 161 R CB -0.239 30.001 30.300 -0.100 0.000 0.884 161 R HN 0.186 nan 8.270 nan 0.000 0.447 162 L N 0.453 121.594 121.223 -0.135 0.000 2.012 162 L HA -0.262 4.075 4.340 -0.004 0.000 0.210 162 L C 2.050 178.797 176.870 -0.204 0.000 1.073 162 L CA 1.646 56.411 54.840 -0.125 0.000 0.748 162 L CB -0.225 41.758 42.059 -0.127 0.000 0.891 162 L HN 0.232 nan 8.230 nan 0.000 0.431 163 C N -0.628 118.517 119.300 -0.258 0.000 2.457 163 C HA -0.134 4.323 4.460 -0.004 0.000 0.278 163 C C 2.688 177.418 174.990 -0.434 0.000 1.309 163 C CA 0.932 59.777 59.018 -0.288 0.000 1.735 163 C CB -0.811 26.841 27.740 -0.146 0.000 1.992 163 C HN 0.663 nan 8.230 nan 0.000 0.493 164 Q N 1.067 120.541 119.800 -0.543 0.000 2.084 164 Q HA -0.157 4.180 4.340 -0.004 0.000 0.202 164 Q C 2.242 177.789 176.000 -0.755 0.000 0.978 164 Q CA 1.909 57.126 55.803 -0.976 0.000 0.844 164 Q CB -0.213 28.199 28.738 -0.543 0.000 0.898 164 Q HN 0.646 nan 8.270 nan 0.000 0.426 165 A N -0.967 121.504 122.820 -0.583 0.000 2.016 165 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 165 A C 1.144 178.101 177.584 -1.045 0.000 1.162 165 A CA 0.848 52.394 52.037 -0.819 0.000 0.662 165 A CB -0.125 18.223 19.000 -1.087 0.000 0.812 165 A HN 0.493 nan 8.150 nan 0.000 0.450 166 F N -1.592 118.188 119.950 -0.282 0.000 2.831 166 F HA 0.317 4.842 4.527 -0.004 0.000 0.334 166 F C 1.360 177.055 175.800 -0.174 0.000 1.071 166 F CA -0.042 57.825 58.000 -0.221 0.000 1.172 166 F CB 0.430 39.267 39.000 -0.271 0.000 1.054 166 F HN 0.219 nan 8.300 nan 0.000 0.572 167 G N 1.127 109.895 108.800 -0.054 0.000 2.437 167 G HA2 0.514 4.471 3.960 -0.004 0.000 0.319 167 G HA3 0.514 4.471 3.960 -0.004 0.000 0.319 167 G C -2.739 172.261 174.900 0.166 0.000 1.158 167 G CA -1.591 43.523 45.100 0.023 0.000 0.899 167 G HN -0.279 nan 8.290 nan 0.000 0.502 168 P HA 0.162 nan 4.420 nan 0.000 0.276 168 P C -0.149 177.147 177.300 -0.005 0.000 1.230 168 P CA -0.435 62.709 63.100 0.074 0.000 0.776 168 P CB 1.082 32.804 31.700 0.036 0.000 0.888 169 R N 3.104 123.510 120.500 -0.157 0.000 2.522 169 R HA 0.123 4.460 4.340 -0.004 0.000 0.284 169 R C 0.806 176.960 176.300 -0.243 0.000 1.032 169 R CA 0.078 55.894 56.100 -0.474 0.000 1.049 169 R CB 0.048 30.152 30.300 -0.326 0.000 0.956 169 R HN 0.509 nan 8.270 nan 0.000 0.422 170 L N 5.122 126.203 121.223 -0.237 0.000 2.416 170 L HA 0.323 4.660 4.340 -0.004 0.000 0.188 170 L C 0.612 177.421 176.870 -0.102 0.000 1.145 170 L CA 0.255 55.027 54.840 -0.114 0.000 0.826 170 L CB 0.077 42.102 42.059 -0.057 0.000 1.064 170 L HN 0.651 nan 8.230 nan 0.000 0.490 171 I N -3.844 116.677 120.570 -0.082 0.000 3.066 171 I HA 0.411 4.579 4.170 -0.004 0.000 0.307 171 I C -1.195 174.906 176.117 -0.027 0.000 1.366 171 I CA -0.704 60.550 61.300 -0.077 0.000 0.972 171 I CB 2.190 40.124 38.000 -0.110 0.000 1.307 171 I HN -0.041 nan 8.210 nan 0.000 0.470 172 Q N 2.893 122.658 119.800 -0.058 0.000 2.340 172 Q HA 0.722 5.060 4.340 -0.004 0.000 0.268 172 Q C -2.141 173.796 176.000 -0.105 0.000 1.031 172 Q CA -0.804 54.971 55.803 -0.047 0.000 0.804 172 Q CB 2.221 30.924 28.738 -0.058 0.000 1.286 172 Q HN 0.796 nan 8.270 nan 0.000 0.448 173 L N 4.407 125.554 121.223 -0.126 0.000 2.381 173 L HA 0.412 4.750 4.340 -0.004 0.000 0.274 173 L C -0.124 176.663 176.870 -0.138 0.000 0.988 173 L CA -0.721 53.938 54.840 -0.302 0.000 0.824 173 L CB 1.688 43.223 42.059 -0.873 0.000 1.263 173 L HN 0.895 nan 8.230 nan 0.000 0.410 174 D N 1.733 122.098 120.400 -0.058 0.000 3.608 174 D HA -0.280 4.357 4.640 -0.004 0.000 0.152 174 D C 0.391 176.703 176.300 0.020 0.000 0.971 174 D CA 2.108 56.130 54.000 0.036 0.000 1.072 174 D CB -0.220 40.668 40.800 0.147 0.000 0.507 174 D HN 0.944 nan 8.370 nan 0.000 0.520 175 D N 0.677 121.099 120.400 0.036 0.000 2.342 175 D HA 0.182 4.819 4.640 -0.004 0.000 0.221 175 D C 0.227 176.517 176.300 -0.016 0.000 1.101 175 D CA -0.004 53.999 54.000 0.005 0.000 0.837 175 D CB -0.035 40.766 40.800 0.002 0.000 0.938 175 D HN 0.127 nan 8.370 nan 0.000 0.508 176 V N 0.885 120.793 119.914 -0.009 0.000 2.370 176 V HA 0.329 4.446 4.120 -0.004 0.000 0.279 176 V C 0.228 176.205 176.094 -0.195 0.000 1.029 176 V CA -0.495 61.736 62.300 -0.115 0.000 0.870 176 V CB 1.510 33.283 31.823 -0.083 0.000 0.984 176 V HN 0.051 nan 8.190 nan 0.000 0.451 177 T N 5.315 119.746 114.554 -0.205 0.000 2.767 177 T HA 0.558 4.905 4.350 -0.004 0.000 0.284 177 T C -0.695 173.867 174.700 -0.230 0.000 0.973 177 T CA -0.101 61.913 62.100 -0.145 0.000 0.996 177 T CB 0.424 69.265 68.868 -0.045 0.000 0.927 177 T HN 0.407 nan 8.240 nan 0.000 0.456 178 Y N 2.325 122.574 120.300 -0.085 0.000 2.334 178 Y HA 0.387 4.935 4.550 -0.003 0.000 0.328 178 Y C 1.158 176.974 175.900 -0.139 0.000 1.130 178 Y CA -0.589 57.482 58.100 -0.048 0.000 1.163 178 Y CB 0.980 39.384 38.460 -0.094 0.000 1.207 178 Y HN 0.589 nan 8.280 nan 0.000 0.471 179 H N 0.479 119.590 119.070 0.068 0.000 2.747 179 H HA 0.394 4.948 4.556 -0.004 0.000 0.371 179 H C 0.010 175.366 175.328 0.046 0.000 1.161 179 H CA -0.955 55.107 56.048 0.024 0.000 1.167 179 H CB 2.001 31.738 29.762 -0.042 0.000 1.732 179 H HN 0.900 nan 8.280 nan 0.000 0.544 180 G N 0.798 109.682 108.800 0.140 0.000 2.569 180 G HA2 0.155 4.112 3.960 -0.004 0.000 0.249 180 G HA3 0.155 4.112 3.960 -0.004 0.000 0.249 180 G C -0.497 174.487 174.900 0.139 0.000 1.216 180 G CA -0.325 44.857 45.100 0.136 0.000 0.845 180 G HN 0.397 nan 8.290 nan 0.000 0.568 181 F N 1.493 121.486 119.950 0.071 0.000 2.518 181 F HA 0.328 4.853 4.527 -0.004 0.000 0.359 181 F C -1.414 174.418 175.800 0.053 0.000 1.118 181 F CA -1.298 56.741 58.000 0.064 0.000 1.287 181 F CB 0.763 39.808 39.000 0.074 0.000 1.132 181 F HN 0.188 nan 8.300 nan 0.000 0.587 182 P HA 0.054 nan 4.420 nan 0.000 0.267 182 P C -1.065 176.237 177.300 0.003 0.000 1.200 182 P CA -0.172 62.809 63.100 -0.198 0.000 0.772 182 P CB 0.541 32.027 31.700 -0.358 0.000 0.855 183 S N 2.597 118.310 115.700 0.022 0.000 2.593 183 S HA 0.072 4.539 4.470 -0.004 0.000 0.269 183 S C 1.256 175.846 174.600 -0.016 0.000 1.334 183 S CA -0.515 57.718 58.200 0.054 0.000 1.015 183 S CB 0.126 63.356 63.200 0.050 0.000 0.912 183 S HN 0.186 nan 8.310 nan 0.000 0.541 184 L N 1.494 122.740 121.223 0.039 0.000 2.051 184 L HA -0.150 4.188 4.340 -0.004 0.000 0.214 184 L C 2.741 179.592 176.870 -0.031 0.000 1.076 184 L CA 1.904 56.753 54.840 0.015 0.000 0.758 184 L CB -1.895 40.229 42.059 0.109 0.000 0.890 184 L HN 0.795 nan 8.230 nan 0.000 0.433 185 Q N -1.015 118.784 119.800 -0.002 0.000 2.061 185 Q HA -0.152 4.185 4.340 -0.004 0.000 0.204 185 Q C 2.346 178.322 176.000 -0.041 0.000 0.984 185 Q CA 2.070 57.868 55.803 -0.009 0.000 0.846 185 Q CB -0.639 28.107 28.738 0.014 0.000 0.902 185 Q HN 0.559 nan 8.270 nan 0.000 0.421 186 A N 0.105 122.897 122.820 -0.047 0.000 1.902 186 A HA -0.140 4.177 4.320 -0.004 0.000 0.217 186 A C 2.032 179.475 177.584 -0.235 0.000 1.181 186 A CA 1.242 53.246 52.037 -0.055 0.000 0.623 186 A CB -0.669 18.341 19.000 0.017 0.000 0.818 186 A HN 0.355 nan 8.150 nan 0.000 0.443 187 L N -1.137 119.899 121.223 -0.312 0.000 2.217 187 L HA -0.083 4.254 4.340 -0.004 0.000 0.211 187 L C 2.753 179.430 176.870 -0.322 0.000 1.107 187 L CA 0.832 55.388 54.840 -0.474 0.000 0.783 187 L CB -0.364 41.332 42.059 -0.606 0.000 0.919 187 L HN 0.434 nan 8.230 nan 0.000 0.442 188 A N 0.089 122.799 122.820 -0.183 0.000 2.238 188 A HA 0.216 4.533 4.320 -0.004 0.000 0.208 188 A C 1.327 178.863 177.584 -0.081 0.000 1.177 188 A CA 0.502 52.483 52.037 -0.093 0.000 0.804 188 A CB -0.706 18.270 19.000 -0.040 0.000 0.823 188 A HN 0.330 nan 8.150 nan 0.000 0.482 189 G N 0.302 109.039 108.800 -0.105 0.000 2.634 189 G HA2 0.448 4.406 3.960 -0.004 0.000 0.255 189 G HA3 0.448 4.406 3.960 -0.004 0.000 0.255 189 G C -2.616 172.264 174.900 -0.034 0.000 1.205 189 G CA -1.142 43.929 45.100 -0.047 0.000 0.884 189 G HN 0.170 nan 8.290 nan 0.000 0.549 190 P HA 0.164 nan 4.420 nan 0.000 0.268 190 P C -0.009 177.311 177.300 0.033 0.000 1.205 190 P CA 0.177 63.284 63.100 0.012 0.000 0.771 190 P CB 0.588 32.300 31.700 0.020 0.000 0.858 191 E N -0.806 119.410 120.200 0.027 0.000 3.496 191 E HA -0.193 4.155 4.350 -0.004 0.000 0.300 191 E C 0.921 177.570 176.600 0.081 0.000 0.877 191 E CA 0.239 56.669 56.400 0.049 0.000 1.050 191 E CB -1.747 27.987 29.700 0.057 0.000 1.532 191 E HN 0.169 nan 8.360 nan 0.000 0.447 192 V N 0.526 120.446 119.914 0.011 0.000 2.295 192 V HA -0.300 3.818 4.120 -0.004 0.000 0.246 192 V C 2.429 178.492 176.094 -0.051 0.000 1.049 192 V CA 2.553 64.793 62.300 -0.099 0.000 1.024 192 V CB -0.390 31.199 31.823 -0.389 0.000 0.648 192 V HN 0.378 nan 8.190 nan 0.000 0.447 193 E N 0.399 120.573 120.200 -0.043 0.000 2.070 193 E HA -0.292 4.055 4.350 -0.004 0.000 0.197 193 E C 2.222 178.838 176.600 0.027 0.000 1.004 193 E CA 1.723 58.112 56.400 -0.018 0.000 0.805 193 E CB -0.287 29.406 29.700 -0.012 0.000 0.744 193 E HN 0.552 nan 8.360 nan 0.000 0.451 194 A N 0.447 123.298 122.820 0.051 0.000 1.908 194 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 194 A C 2.070 179.732 177.584 0.129 0.000 1.181 194 A CA 1.966 54.042 52.037 0.065 0.000 0.627 194 A CB -1.037 17.992 19.000 0.049 0.000 0.818 194 A HN 0.616 nan 8.150 nan 0.000 0.445 195 H N -0.728 118.379 119.070 0.061 0.000 2.357 195 H HA 0.029 4.582 4.556 -0.004 0.000 0.301 195 H C 1.916 177.301 175.328 0.095 0.000 1.082 195 H CA 1.127 57.235 56.048 0.100 0.000 1.342 195 H CB -0.056 29.842 29.762 0.227 0.000 1.389 195 H HN 0.411 nan 8.280 nan 0.000 0.511 196 L N 0.253 121.573 121.223 0.161 0.000 2.131 196 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 196 L C 2.691 179.576 176.870 0.024 0.000 1.092 196 L CA 0.947 55.811 54.840 0.040 0.000 0.759 196 L CB -0.277 41.761 42.059 -0.035 0.000 0.903 196 L HN 0.303 nan 8.230 nan 0.000 0.435 197 R N 0.364 120.884 120.500 0.033 0.000 2.091 197 R HA -0.170 4.167 4.340 -0.004 0.000 0.238 197 R C 2.230 178.546 176.300 0.027 0.000 1.136 197 R CA 1.297 57.405 56.100 0.013 0.000 0.959 197 R CB -0.293 30.013 30.300 0.010 0.000 0.856 197 R HN 0.343 nan 8.270 nan 0.000 0.437 198 K N 0.636 121.076 120.400 0.067 0.000 2.283 198 K HA -0.045 4.272 4.320 -0.004 0.000 0.202 198 K C 1.762 178.397 176.600 0.058 0.000 1.048 198 K CA 0.808 57.132 56.287 0.063 0.000 0.948 198 K CB 0.031 32.579 32.500 0.080 0.000 0.742 198 K HN 0.186 nan 8.250 nan 0.000 0.458 199 L N -0.250 121.011 121.223 0.063 0.000 2.599 199 L HA 0.084 4.422 4.340 -0.004 0.000 0.230 199 L C 0.955 177.814 176.870 -0.018 0.000 1.141 199 L CA 0.299 55.145 54.840 0.009 0.000 0.877 199 L CB 0.030 42.074 42.059 -0.025 0.000 1.009 199 L HN 0.387 nan 8.230 nan 0.000 0.447 200 G N -0.248 108.541 108.800 -0.018 0.000 2.131 200 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.223 200 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.223 200 G C 0.456 175.318 174.900 -0.064 0.000 0.990 200 G CA -0.105 44.975 45.100 -0.034 0.000 0.671 200 G HN 0.200 nan 8.290 nan 0.000 0.521 201 L N 0.661 121.839 121.223 -0.076 0.000 2.465 201 L HA 0.418 4.755 4.340 -0.004 0.000 0.224 201 L C 2.306 179.057 176.870 -0.199 0.000 1.145 201 L CA 2.245 57.013 54.840 -0.121 0.000 0.834 201 L CB -0.778 41.221 42.059 -0.100 0.000 0.944 201 L HN 1.412 nan 8.230 nan 0.000 0.451 202 G N -0.009 108.696 108.800 -0.158 0.000 2.552 202 G HA2 -0.441 3.517 3.960 -0.004 0.000 0.265 202 G HA3 -0.441 3.517 3.960 -0.004 0.000 0.265 202 G C 0.617 175.385 174.900 -0.220 0.000 1.234 202 G CA 0.558 45.546 45.100 -0.186 0.000 0.944 202 G HN 0.413 nan 8.290 nan 0.000 0.568 203 Y N 0.437 120.657 120.300 -0.134 0.000 2.639 203 Y HA 0.268 4.816 4.550 -0.004 0.000 0.297 203 Y C 2.626 178.226 175.900 -0.499 0.000 1.151 203 Y CA 1.374 59.319 58.100 -0.258 0.000 1.335 203 Y CB -0.424 37.892 38.460 -0.240 0.000 0.994 203 Y HN 0.412 nan 8.280 nan 0.000 0.548 204 R N 0.658 120.796 120.500 -0.602 0.000 2.276 204 R HA 0.131 4.469 4.340 -0.004 0.000 0.203 204 R C 2.399 178.579 176.300 -0.201 0.000 1.017 204 R CA 0.561 56.400 56.100 -0.434 0.000 1.010 204 R CB -0.203 29.968 30.300 -0.215 0.000 0.900 204 R HN 0.501 nan 8.270 nan 0.000 0.469 205 A N 1.574 124.285 122.820 -0.181 0.000 1.892 205 A HA -0.266 4.051 4.320 -0.004 0.000 0.218 205 A C 2.129 179.679 177.584 -0.057 0.000 1.188 205 A CA 1.735 53.717 52.037 -0.091 0.000 0.631 205 A CB -0.418 18.538 19.000 -0.074 0.000 0.822 205 A HN 0.236 nan 8.150 nan 0.000 0.447 206 R N -1.761 118.685 120.500 -0.090 0.000 2.081 206 R HA -0.157 4.180 4.340 -0.004 0.000 0.235 206 R C 1.940 178.312 176.300 0.121 0.000 1.131 206 R CA 1.804 57.896 56.100 -0.012 0.000 0.960 206 R CB -0.535 29.751 30.300 -0.023 0.000 0.856 206 R HN 0.550 nan 8.270 nan 0.000 0.436 207 Y N -0.165 120.194 120.300 0.099 0.000 2.207 207 Y HA -0.175 4.373 4.550 -0.004 0.000 0.287 207 Y C 2.304 178.291 175.900 0.145 0.000 1.156 207 Y CA 0.688 58.854 58.100 0.110 0.000 1.182 207 Y CB -0.961 37.574 38.460 0.124 0.000 0.979 207 Y HN -0.083 nan 8.280 nan 0.000 0.521 208 V N -0.874 119.219 119.914 0.298 0.000 2.307 208 V HA -0.270 3.847 4.120 -0.004 0.000 0.245 208 V C 2.589 178.808 176.094 0.208 0.000 1.045 208 V CA 2.033 64.530 62.300 0.327 0.000 1.024 208 V CB -0.995 30.917 31.823 0.148 0.000 0.651 208 V HN 0.463 nan 8.190 nan 0.000 0.449 209 S N 0.010 115.749 115.700 0.066 0.000 2.356 209 S HA -0.203 4.264 4.470 -0.004 0.000 0.223 209 S C 2.121 176.764 174.600 0.072 0.000 1.032 209 S CA 1.803 60.006 58.200 0.005 0.000 1.005 209 S CB -0.384 62.798 63.200 -0.031 0.000 0.867 209 S HN 0.603 nan 8.310 nan 0.000 0.449 210 A N 0.463 123.353 122.820 0.115 0.000 1.933 210 A HA 0.009 4.327 4.320 -0.004 0.000 0.218 210 A C 2.425 180.082 177.584 0.121 0.000 1.175 210 A CA 2.002 54.105 52.037 0.110 0.000 0.628 210 A CB -0.993 18.084 19.000 0.128 0.000 0.814 210 A HN 0.577 nan 8.150 nan 0.000 0.444 211 S N -0.417 115.401 115.700 0.196 0.000 2.406 211 S HA 0.094 4.561 4.470 -0.004 0.000 0.228 211 S C 2.272 177.033 174.600 0.268 0.000 1.020 211 S CA 0.869 59.180 58.200 0.185 0.000 0.965 211 S CB -0.316 62.965 63.200 0.134 0.000 0.798 211 S HN 0.767 nan 8.310 nan 0.000 0.488 212 A N 2.151 125.206 122.820 0.391 0.000 1.877 212 A HA -0.115 4.202 4.320 -0.004 0.000 0.216 212 A C 2.148 179.807 177.584 0.125 0.000 1.186 212 A CA 1.291 53.508 52.037 0.300 0.000 0.620 212 A CB -0.435 18.585 19.000 0.032 0.000 0.822 212 A HN 0.402 nan 8.150 nan 0.000 0.443 213 R N -0.588 119.956 120.500 0.073 0.000 2.066 213 R HA -0.051 4.287 4.340 -0.004 0.000 0.232 213 R C 2.544 178.848 176.300 0.007 0.000 1.131 213 R CA 1.211 57.328 56.100 0.027 0.000 0.955 213 R CB -0.525 29.784 30.300 0.015 0.000 0.851 213 R HN 0.501 nan 8.270 nan 0.000 0.432 214 A N 1.322 124.146 122.820 0.005 0.000 1.908 214 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 214 A C 2.172 179.686 177.584 -0.117 0.000 1.181 214 A CA 1.419 53.421 52.037 -0.059 0.000 0.627 214 A CB -0.577 18.385 19.000 -0.063 0.000 0.818 214 A HN 0.211 nan 8.150 nan 0.000 0.445 215 I N -0.841 119.696 120.570 -0.055 0.000 2.252 215 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 215 I C 2.433 178.528 176.117 -0.037 0.000 1.102 215 I CA 1.081 62.336 61.300 -0.076 0.000 1.385 215 I CB -0.221 37.858 38.000 0.133 0.000 1.064 215 I HN 0.302 nan 8.210 nan 0.000 0.414 216 L N -0.018 121.214 121.223 0.014 0.000 2.131 216 L HA -0.130 4.208 4.340 -0.004 0.000 0.206 216 L C 2.044 178.905 176.870 -0.015 0.000 1.087 216 L CA 1.384 56.236 54.840 0.019 0.000 0.767 216 L CB -0.171 41.907 42.059 0.032 0.000 0.917 216 L HN 0.230 nan 8.230 nan 0.000 0.441 217 E N -1.059 119.122 120.200 -0.033 0.000 2.452 217 E HA -0.033 4.314 4.350 -0.004 0.000 0.197 217 E C 1.098 177.659 176.600 -0.065 0.000 1.022 217 E CA 0.215 56.593 56.400 -0.037 0.000 0.890 217 E CB 0.550 30.234 29.700 -0.026 0.000 0.918 217 E HN 0.497 nan 8.360 nan 0.000 0.496 218 E N -0.350 119.784 120.200 -0.111 0.000 2.467 218 E HA 0.052 4.400 4.350 -0.004 0.000 0.213 218 E C 1.447 177.909 176.600 -0.230 0.000 0.823 218 E CA 0.064 56.376 56.400 -0.146 0.000 1.233 218 E CB 0.572 30.185 29.700 -0.146 0.000 1.233 218 E HN -0.027 nan 8.360 nan 0.000 0.585 219 Q N -0.291 119.306 119.800 -0.339 0.000 2.352 219 Q HA 0.180 4.518 4.340 -0.004 0.000 0.212 219 Q C 1.058 176.858 176.000 -0.334 0.000 0.888 219 Q CA 0.934 56.382 55.803 -0.592 0.000 0.934 219 Q CB 1.770 29.691 28.738 -1.363 0.000 1.093 219 Q HN 0.370 nan 8.270 nan 0.000 0.523 220 G N -0.071 108.658 108.800 -0.117 0.000 2.159 220 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.170 220 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.170 220 G C 0.575 175.534 174.900 0.099 0.000 1.007 220 G CA 0.062 45.177 45.100 0.025 0.000 0.672 220 G HN 0.699 nan 8.290 nan 0.000 0.507 221 G N -0.839 108.012 108.800 0.085 0.000 2.593 221 G HA2 0.020 3.978 3.960 -0.004 0.000 0.237 221 G HA3 0.020 3.978 3.960 -0.004 0.000 0.237 221 G C 0.857 175.884 174.900 0.211 0.000 1.312 221 G CA 0.390 45.566 45.100 0.127 0.000 0.896 221 G HN 1.573 nan 8.290 nan 0.000 0.574 222 L N 0.697 122.024 121.223 0.174 0.000 2.131 222 L HA 0.286 4.624 4.340 -0.004 0.000 0.210 222 L C 3.196 180.164 176.870 0.165 0.000 1.092 222 L CA 3.209 58.154 54.840 0.177 0.000 0.759 222 L CB -1.086 41.053 42.059 0.133 0.000 0.903 222 L HN 1.492 nan 8.230 nan 0.000 0.435 223 A N -1.103 121.809 122.820 0.153 0.000 1.933 223 A HA -0.281 4.036 4.320 -0.004 0.000 0.218 223 A C 2.124 179.803 177.584 0.159 0.000 1.175 223 A CA 1.605 53.718 52.037 0.127 0.000 0.628 223 A CB -1.448 17.620 19.000 0.114 0.000 0.814 223 A HN 0.756 nan 8.150 nan 0.000 0.444 224 W N 0.318 121.634 121.300 0.028 0.000 2.338 224 W HA -0.187 4.471 4.660 -0.003 0.000 0.304 224 W C 1.647 178.177 176.519 0.018 0.000 1.212 224 W CA 1.934 59.292 57.345 0.021 0.000 1.264 224 W CB -0.363 29.108 29.460 0.019 0.000 1.142 224 W HN 0.283 nan 8.180 nan 0.000 0.512 225 L N 1.025 122.264 121.223 0.026 0.000 2.044 225 L HA -0.119 4.218 4.340 -0.004 0.000 0.205 225 L C 2.512 179.268 176.870 -0.190 0.000 1.075 225 L CA 2.147 56.830 54.840 -0.261 0.000 0.747 225 L CB -1.291 40.770 42.059 0.003 0.000 0.903 225 L HN 0.130 nan 8.230 nan 0.000 0.435 226 Q N -0.710 119.057 119.800 -0.054 0.000 2.124 226 Q HA -0.271 4.066 4.340 -0.004 0.000 0.202 226 Q C 1.973 177.937 176.000 -0.061 0.000 0.977 226 Q CA 1.817 57.600 55.803 -0.034 0.000 0.850 226 Q CB -0.185 28.563 28.738 0.016 0.000 0.901 226 Q HN 0.748 nan 8.270 nan 0.000 0.429 227 Q N -0.075 119.682 119.800 -0.071 0.000 2.369 227 Q HA -0.095 4.243 4.340 -0.004 0.000 0.206 227 Q C 1.485 177.418 176.000 -0.112 0.000 0.963 227 Q CA 0.779 56.542 55.803 -0.066 0.000 0.894 227 Q CB -0.164 28.554 28.738 -0.033 0.000 0.965 227 Q HN 0.148 nan 8.270 nan 0.000 0.475 228 L N 0.867 121.970 121.223 -0.199 0.000 2.261 228 L HA -0.060 4.278 4.340 -0.004 0.000 0.216 228 L C 2.210 179.014 176.870 -0.109 0.000 1.114 228 L CA 1.522 56.243 54.840 -0.199 0.000 0.777 228 L CB -0.934 40.937 42.059 -0.314 0.000 0.910 228 L HN 0.294 nan 8.230 nan 0.000 0.440 229 R N -0.444 120.005 120.500 -0.085 0.000 2.170 229 R HA -0.209 4.128 4.340 -0.004 0.000 0.242 229 R C 1.669 177.950 176.300 -0.032 0.000 1.145 229 R CA 1.453 57.524 56.100 -0.047 0.000 0.984 229 R CB 0.081 30.362 30.300 -0.032 0.000 0.869 229 R HN 0.376 nan 8.270 nan 0.000 0.455 230 E N -1.065 119.114 120.200 -0.034 0.000 2.447 230 E HA 0.118 4.466 4.350 -0.004 0.000 0.204 230 E C -0.107 176.482 176.600 -0.018 0.000 0.977 230 E CA -0.066 56.323 56.400 -0.019 0.000 0.950 230 E CB 0.798 30.491 29.700 -0.013 0.000 0.975 230 E HN 0.047 nan 8.360 nan 0.000 0.496 231 S N 0.976 116.658 115.700 -0.030 0.000 2.584 231 S HA 0.135 4.602 4.470 -0.004 0.000 0.270 231 S C 0.347 174.947 174.600 0.000 0.000 1.346 231 S CA -0.377 57.810 58.200 -0.022 0.000 1.018 231 S CB 0.837 64.010 63.200 -0.045 0.000 0.899 231 S HN 0.314 nan 8.310 nan 0.000 0.542 232 S N 1.459 117.166 115.700 0.012 0.000 2.573 232 S HA 0.034 4.502 4.470 -0.004 0.000 0.277 232 S C 0.923 175.578 174.600 0.092 0.000 1.346 232 S CA -0.388 57.838 58.200 0.044 0.000 1.034 232 S CB -0.082 63.135 63.200 0.029 0.000 0.879 232 S HN 0.705 nan 8.310 nan 0.000 0.528 233 Y N 2.471 122.753 120.300 -0.029 0.000 2.102 233 Y HA -0.235 4.313 4.550 -0.004 0.000 0.280 233 Y C 1.966 177.870 175.900 0.006 0.000 1.178 233 Y CA 2.609 60.698 58.100 -0.019 0.000 1.146 233 Y CB -1.095 37.346 38.460 -0.031 0.000 0.968 233 Y HN 0.871 nan 8.280 nan 0.000 0.504 234 E N 0.191 120.285 120.200 -0.177 0.000 2.058 234 E HA -0.194 4.153 4.350 -0.004 0.000 0.194 234 E C 2.185 178.707 176.600 -0.129 0.000 0.997 234 E CA 1.797 58.028 56.400 -0.282 0.000 0.801 234 E CB -0.216 29.387 29.700 -0.161 0.000 0.746 234 E HN 0.550 nan 8.360 nan 0.000 0.450 235 E N 0.108 120.276 120.200 -0.053 0.000 2.046 235 E HA -0.100 4.248 4.350 -0.004 0.000 0.190 235 E C 2.167 178.750 176.600 -0.028 0.000 0.982 235 E CA 1.004 57.388 56.400 -0.026 0.000 0.800 235 E CB -0.355 29.336 29.700 -0.016 0.000 0.756 235 E HN 0.260 nan 8.360 nan 0.000 0.449 236 A N 1.965 124.768 122.820 -0.027 0.000 1.892 236 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 236 A C 2.171 179.734 177.584 -0.036 0.000 1.188 236 A CA 1.955 53.959 52.037 -0.055 0.000 0.631 236 A CB -0.974 18.015 19.000 -0.017 0.000 0.822 236 A HN 0.335 nan 8.150 nan 0.000 0.447 237 H N 0.095 119.111 119.070 -0.090 0.000 2.321 237 H HA -0.138 4.416 4.556 -0.004 0.000 0.300 237 H C 2.144 177.428 175.328 -0.074 0.000 1.087 237 H CA 2.110 58.100 56.048 -0.096 0.000 1.319 237 H CB -0.181 29.440 29.762 -0.236 0.000 1.379 237 H HN 0.574 nan 8.280 nan 0.000 0.501 238 K N 0.480 120.919 120.400 0.066 0.000 2.063 238 K HA -0.123 4.194 4.320 -0.004 0.000 0.208 238 K C 2.302 178.924 176.600 0.037 0.000 1.048 238 K CA 1.215 57.531 56.287 0.049 0.000 0.928 238 K CB -0.192 32.329 32.500 0.035 0.000 0.713 238 K HN 0.252 nan 8.250 nan 0.000 0.442 239 A N 1.670 124.517 122.820 0.045 0.000 1.883 239 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 239 A C 2.208 179.933 177.584 0.234 0.000 1.186 239 A CA 1.522 53.662 52.037 0.172 0.000 0.624 239 A CB -0.682 18.342 19.000 0.040 0.000 0.822 239 A HN 0.354 nan 8.150 nan 0.000 0.444 240 L N -0.866 120.366 121.223 0.016 0.000 2.141 240 L HA -0.207 4.131 4.340 -0.004 0.000 0.209 240 L C 2.343 179.210 176.870 -0.005 0.000 1.094 240 L CA 0.811 55.661 54.840 0.016 0.000 0.763 240 L CB -0.567 41.409 42.059 -0.139 0.000 0.908 240 L HN 0.460 nan 8.230 nan 0.000 0.437 241 C N -0.073 119.179 119.300 -0.080 0.000 2.466 241 C HA -0.036 4.421 4.460 -0.004 0.000 0.283 241 C C 2.591 177.567 174.990 -0.023 0.000 1.472 241 C CA 0.092 59.061 59.018 -0.081 0.000 1.765 241 C CB -1.122 26.567 27.740 -0.085 0.000 1.724 241 C HN 0.446 nan 8.230 nan 0.000 0.560 242 I N 0.534 121.122 120.570 0.030 0.000 2.361 242 I HA -0.133 4.035 4.170 -0.004 0.000 0.251 242 I C 0.963 177.066 176.117 -0.023 0.000 1.133 242 I CA 0.992 62.298 61.300 0.010 0.000 1.413 242 I CB -0.275 37.737 38.000 0.021 0.000 1.073 242 I HN 0.238 nan 8.210 nan 0.000 0.424 243 L N 1.984 123.203 121.223 -0.006 0.000 2.380 243 L HA 0.212 4.549 4.340 -0.004 0.000 0.273 243 L C -2.167 174.655 176.870 -0.080 0.000 1.138 243 L CA -1.936 52.886 54.840 -0.030 0.000 0.832 243 L CB -0.407 41.655 42.059 0.006 0.000 1.124 243 L HN -0.232 nan 8.230 nan 0.000 0.454 244 P HA 0.035 nan 4.420 nan 0.000 0.262 244 P C 0.786 177.893 177.300 -0.321 0.000 1.199 244 P CA 0.794 63.806 63.100 -0.146 0.000 0.763 244 P CB 0.740 32.459 31.700 0.032 0.000 0.790 245 G N 1.858 110.204 108.800 -0.757 0.000 2.217 245 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.246 245 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.246 245 G C -0.000 174.725 174.900 -0.291 0.000 0.990 245 G CA -0.174 44.400 45.100 -0.877 0.000 0.627 245 G HN 0.508 nan 8.290 nan 0.000 0.522 246 V N 1.912 121.701 119.914 -0.208 0.000 2.334 246 V HA 0.694 4.812 4.120 -0.004 0.000 0.267 246 V C 1.101 177.126 176.094 -0.116 0.000 1.040 246 V CA 0.219 62.445 62.300 -0.122 0.000 0.866 246 V CB 0.715 32.477 31.823 -0.102 0.000 1.019 246 V HN 0.697 nan 8.190 nan 0.000 0.468 247 G N 2.969 111.720 108.800 -0.081 0.000 2.828 247 G HA2 0.384 4.342 3.960 -0.004 0.000 0.244 247 G HA3 0.384 4.342 3.960 -0.004 0.000 0.244 247 G C 0.910 175.788 174.900 -0.038 0.000 1.365 247 G CA 0.218 45.288 45.100 -0.049 0.000 1.041 247 G HN 0.478 nan 8.290 nan 0.000 0.560 248 T N -0.627 113.955 114.554 0.045 0.000 2.788 248 T HA -0.209 4.139 4.350 -0.004 0.000 0.268 248 T C 2.263 177.073 174.700 0.182 0.000 1.044 248 T CA 1.632 63.835 62.100 0.172 0.000 1.139 248 T CB -0.407 68.586 68.868 0.210 0.000 0.867 248 T HN 0.449 nan 8.240 nan 0.000 0.454 249 C N 0.956 120.311 119.300 0.092 0.000 2.476 249 C HA 0.032 4.490 4.460 -0.004 0.000 0.278 249 C C 2.771 177.745 174.990 -0.027 0.000 1.274 249 C CA 0.261 59.312 59.018 0.053 0.000 1.713 249 C CB -1.186 26.585 27.740 0.051 0.000 2.039 249 C HN 0.368 nan 8.230 nan 0.000 0.484 250 V N 1.803 121.699 119.914 -0.030 0.000 2.332 250 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 250 V C 2.894 178.925 176.094 -0.104 0.000 1.055 250 V CA 2.281 64.544 62.300 -0.062 0.000 1.038 250 V CB -1.324 30.500 31.823 0.002 0.000 0.651 250 V HN 0.693 nan 8.190 nan 0.000 0.450 251 A N -0.416 122.326 122.820 -0.130 0.000 1.908 251 A HA -0.275 4.042 4.320 -0.004 0.000 0.218 251 A C 2.066 179.604 177.584 -0.076 0.000 1.181 251 A CA 2.039 53.945 52.037 -0.218 0.000 0.627 251 A CB -0.638 17.988 19.000 -0.623 0.000 0.818 251 A HN 0.538 nan 8.150 nan 0.000 0.445 252 D N -0.218 120.233 120.400 0.084 0.000 2.123 252 D HA -0.139 4.499 4.640 -0.004 0.000 0.196 252 D C 1.942 178.192 176.300 -0.084 0.000 0.992 252 D CA 1.434 55.524 54.000 0.151 0.000 0.833 252 D CB -0.230 40.664 40.800 0.156 0.000 0.954 252 D HN 0.515 nan 8.370 nan 0.000 0.455 253 K N 0.212 120.466 120.400 -0.243 0.000 2.063 253 K HA -0.095 4.223 4.320 -0.004 0.000 0.208 253 K C 2.323 178.710 176.600 -0.356 0.000 1.048 253 K CA 0.743 56.724 56.287 -0.511 0.000 0.928 253 K CB -0.044 31.821 32.500 -1.058 0.000 0.713 253 K HN 0.196 nan 8.250 nan 0.000 0.442 254 I N 0.670 121.131 120.570 -0.181 0.000 2.315 254 I HA -0.304 3.863 4.170 -0.004 0.000 0.248 254 I C 2.420 178.500 176.117 -0.062 0.000 1.117 254 I CA 0.729 61.996 61.300 -0.055 0.000 1.404 254 I CB -0.371 37.608 38.000 -0.035 0.000 1.071 254 I HN 0.227 nan 8.210 nan 0.000 0.419 255 C N 0.411 119.686 119.300 -0.041 0.000 2.398 255 C HA -0.194 4.264 4.460 -0.004 0.000 0.276 255 C C 2.780 177.725 174.990 -0.075 0.000 1.222 255 C CA 0.791 59.806 59.018 -0.006 0.000 1.746 255 C CB -0.978 26.853 27.740 0.153 0.000 2.039 255 C HN 0.510 nan 8.230 nan 0.000 0.470 256 L N 0.042 121.187 121.223 -0.129 0.000 2.056 256 L HA -0.057 4.280 4.340 -0.004 0.000 0.207 256 L C 2.226 178.991 176.870 -0.175 0.000 1.078 256 L CA 2.066 56.803 54.840 -0.172 0.000 0.749 256 L CB -0.459 41.464 42.059 -0.228 0.000 0.901 256 L HN 0.311 nan 8.230 nan 0.000 0.433 257 M N -2.328 117.174 119.600 -0.165 0.000 2.492 257 M HA 0.207 4.685 4.480 -0.004 0.000 0.255 257 M C 1.506 177.748 176.300 -0.096 0.000 1.139 257 M CA 0.794 56.000 55.300 -0.157 0.000 1.096 257 M CB 0.303 32.846 32.600 -0.095 0.000 1.360 257 M HN 0.372 nan 8.290 nan 0.000 0.480 258 A N -0.460 122.324 122.820 -0.060 0.000 2.377 258 A HA 0.379 4.696 4.320 -0.004 0.000 0.209 258 A C 1.162 178.721 177.584 -0.042 0.000 1.359 258 A CA -0.139 51.872 52.037 -0.043 0.000 1.026 258 A CB 0.436 19.424 19.000 -0.020 0.000 1.224 258 A HN 0.365 nan 8.150 nan 0.000 0.528 259 L N 0.059 121.254 121.223 -0.048 0.000 3.066 259 L HA 0.263 4.601 4.340 -0.004 0.000 0.265 259 L C -0.692 176.158 176.870 -0.033 0.000 1.232 259 L CA -0.265 54.548 54.840 -0.044 0.000 1.031 259 L CB 0.111 42.137 42.059 -0.055 0.000 1.379 259 L HN 0.115 nan 8.230 nan 0.000 0.563 260 D N 0.997 121.381 120.400 -0.027 0.000 2.723 260 D HA -0.132 4.505 4.640 -0.004 0.000 0.236 260 D C -0.085 176.187 176.300 -0.047 0.000 1.138 260 D CA 0.820 54.815 54.000 -0.009 0.000 0.676 260 D CB -0.568 40.232 40.800 0.001 0.000 1.069 260 D HN 0.212 nan 8.370 nan 0.000 0.430 261 K N -0.131 120.221 120.400 -0.081 0.000 2.432 261 K HA 0.283 4.600 4.320 -0.004 0.000 0.226 261 K C -1.770 174.690 176.600 -0.233 0.000 1.057 261 K CA -1.795 54.385 56.287 -0.178 0.000 1.034 261 K CB 1.255 33.628 32.500 -0.211 0.000 1.561 261 K HN 0.002 nan 8.250 nan 0.000 0.492 262 P HA -0.170 nan 4.420 nan 0.000 0.228 262 P C 0.983 178.174 177.300 -0.182 0.000 1.151 262 P CA 1.000 64.004 63.100 -0.160 0.000 0.770 262 P CB 0.375 31.605 31.700 -0.782 0.000 0.786 263 Q N -0.887 118.716 119.800 -0.329 0.000 2.360 263 Q HA 0.155 4.493 4.340 -0.004 0.000 0.202 263 Q C 0.520 176.276 176.000 -0.407 0.000 0.915 263 Q CA 0.049 55.682 55.803 -0.283 0.000 0.943 263 Q CB -0.276 28.316 28.738 -0.244 0.000 1.064 263 Q HN 0.025 nan 8.270 nan 0.000 0.511 264 A N 1.296 123.758 122.820 -0.597 0.000 2.450 264 A HA 0.451 4.768 4.320 -0.004 0.000 0.255 264 A C -0.383 177.089 177.584 -0.187 0.000 1.096 264 A CA -0.336 51.369 52.037 -0.552 0.000 0.778 264 A CB 0.690 19.427 19.000 -0.439 0.000 1.031 264 A HN 0.157 nan 8.150 nan 0.000 0.494 265 V N 6.017 125.897 119.914 -0.057 0.000 2.349 265 V HA 0.300 4.417 4.120 -0.004 0.000 0.284 265 V C -2.447 173.636 176.094 -0.018 0.000 1.014 265 V CA -1.476 60.801 62.300 -0.038 0.000 0.826 265 V CB 1.444 33.288 31.823 0.034 0.000 1.009 265 V HN 0.783 nan 8.190 nan 0.000 0.431 266 P HA 0.229 nan 4.420 nan 0.000 0.276 266 P C -0.634 176.659 177.300 -0.012 0.000 1.243 266 P CA 0.018 63.077 63.100 -0.067 0.000 0.768 266 P CB 0.955 32.534 31.700 -0.202 0.000 0.856 267 V N 5.181 125.134 119.914 0.065 0.000 2.357 267 V HA 0.439 4.556 4.120 -0.004 0.000 0.284 267 V C 0.244 176.458 176.094 0.201 0.000 1.018 267 V CA -0.260 62.125 62.300 0.141 0.000 0.841 267 V CB 0.960 32.867 31.823 0.139 0.000 0.991 267 V HN 0.704 nan 8.190 nan 0.000 0.437 268 N N 3.881 122.734 118.700 0.255 0.000 3.278 268 N HA 0.326 5.064 4.740 -0.004 0.000 0.307 268 N C 0.362 176.049 175.510 0.294 0.000 1.551 268 N CA -0.683 52.515 53.050 0.247 0.000 0.794 268 N CB 1.433 40.037 38.487 0.195 0.000 1.770 268 N HN 0.004 nan 8.380 nan 0.000 0.612 269 V N 0.376 120.360 119.914 0.117 0.000 2.515 269 V HA -0.176 3.941 4.120 -0.004 0.000 0.250 269 V C 2.201 178.216 176.094 -0.131 0.000 1.058 269 V CA 1.459 63.712 62.300 -0.078 0.000 1.064 269 V CB -1.111 30.562 31.823 -0.250 0.000 0.675 269 V HN 0.593 nan 8.190 nan 0.000 0.461 270 H N -0.709 118.383 119.070 0.037 0.000 2.352 270 H HA -0.152 4.402 4.556 -0.004 0.000 0.299 270 H C 2.313 177.753 175.328 0.186 0.000 1.097 270 H CA 1.809 57.917 56.048 0.100 0.000 1.311 270 H CB -0.026 29.871 29.762 0.225 0.000 1.377 270 H HN 0.289 nan 8.280 nan 0.000 0.504 271 M N -1.346 118.479 119.600 0.375 0.000 2.319 271 M HA -0.136 4.342 4.480 -0.004 0.000 0.265 271 M C 2.077 178.555 176.300 0.297 0.000 1.068 271 M CA 0.607 56.084 55.300 0.295 0.000 1.118 271 M CB -1.186 31.538 32.600 0.206 0.000 1.395 271 M HN 0.280 nan 8.290 nan 0.000 0.435 272 W N 0.371 121.749 121.300 0.130 0.000 2.381 272 W HA -0.115 4.542 4.660 -0.004 0.000 0.301 272 W C 2.527 179.192 176.519 0.244 0.000 1.205 272 W CA 1.494 58.923 57.345 0.140 0.000 1.285 272 W CB -0.901 28.611 29.460 0.086 0.000 1.133 272 W HN 0.428 nan 8.180 nan 0.000 0.521 273 H N -0.739 118.566 119.070 0.391 0.000 2.319 273 H HA -0.183 4.371 4.556 -0.004 0.000 0.299 273 H C 2.153 177.624 175.328 0.238 0.000 1.092 273 H CA 1.647 57.852 56.048 0.262 0.000 1.302 273 H CB -0.347 29.523 29.762 0.180 0.000 1.373 273 H HN 0.065 nan 8.280 nan 0.000 0.497 274 I N 0.723 121.529 120.570 0.393 0.000 2.127 274 I HA -0.306 3.862 4.170 -0.004 0.000 0.241 274 I C 2.858 179.223 176.117 0.415 0.000 1.075 274 I CA 0.948 62.464 61.300 0.359 0.000 1.334 274 I CB -0.346 37.874 38.000 0.367 0.000 1.040 274 I HN 0.304 nan 8.210 nan 0.000 0.405 275 A N 0.152 123.206 122.820 0.390 0.000 1.873 275 A HA -0.300 4.018 4.320 -0.004 0.000 0.218 275 A C 2.257 180.001 177.584 0.266 0.000 1.193 275 A CA 1.971 54.147 52.037 0.232 0.000 0.629 275 A CB -0.735 18.093 19.000 -0.285 0.000 0.826 275 A HN 0.515 nan 8.150 nan 0.000 0.447 276 Q N -1.498 118.463 119.800 0.267 0.000 2.083 276 Q HA -0.099 4.239 4.340 -0.004 0.000 0.198 276 Q C 2.424 178.515 176.000 0.152 0.000 0.969 276 Q CA 1.293 57.234 55.803 0.231 0.000 0.838 276 Q CB -0.145 28.763 28.738 0.284 0.000 0.900 276 Q HN 0.696 nan 8.270 nan 0.000 0.436 277 R N 0.574 121.160 120.500 0.143 0.000 2.073 277 R HA -0.123 4.214 4.340 -0.004 0.000 0.229 277 R C 0.640 176.916 176.300 -0.040 0.000 1.120 277 R CA 1.594 57.727 56.100 0.055 0.000 0.967 277 R CB 0.279 30.614 30.300 0.058 0.000 0.862 277 R HN 0.185 nan 8.270 nan 0.000 0.436 278 D N -1.505 118.835 120.400 -0.100 0.000 2.407 278 D HA 0.024 4.662 4.640 -0.004 0.000 0.208 278 D C 0.155 176.027 176.300 -0.714 0.000 1.083 278 D CA 0.459 54.137 54.000 -0.537 0.000 0.844 278 D CB 0.616 40.820 40.800 -0.993 0.000 0.967 278 D HN 0.315 nan 8.370 nan 0.000 0.506 279 Y N -0.228 120.060 120.300 -0.020 0.000 2.610 279 Y HA 0.119 4.667 4.550 -0.004 0.000 0.254 279 Y C 0.715 176.638 175.900 0.038 0.000 1.110 279 Y CA -0.301 57.829 58.100 0.051 0.000 1.238 279 Y CB 0.535 39.078 38.460 0.139 0.000 1.322 279 Y HN -0.272 nan 8.280 nan 0.000 0.547 280 S N 0.213 115.990 115.700 0.129 0.000 3.533 280 S HA -0.273 4.195 4.470 -0.004 0.000 0.347 280 S C -0.070 174.571 174.600 0.069 0.000 1.101 280 S CA 0.639 58.882 58.200 0.072 0.000 1.009 280 S CB -1.613 61.601 63.200 0.024 0.000 0.916 280 S HN 0.614 nan 8.310 nan 0.000 0.496 281 W N 2.817 124.031 121.300 -0.144 0.000 2.170 281 W HA 0.512 5.170 4.660 -0.004 0.000 0.336 281 W C 0.582 177.010 176.519 -0.151 0.000 1.283 281 W CA 0.598 57.740 57.345 -0.339 0.000 1.224 281 W CB 0.354 29.357 29.460 -0.763 0.000 1.132 281 W HN 0.513 nan 8.180 nan 0.000 0.571 282 H N 3.132 121.406 119.070 -1.326 0.000 2.961 282 H HA 0.591 5.144 4.556 -0.004 0.000 0.371 282 H C -2.692 171.483 175.328 -1.921 0.000 1.190 282 H CA -2.725 52.534 56.048 -1.314 0.000 1.138 282 H CB 1.415 30.847 29.762 -0.549 0.000 1.816 282 H HN 0.075 nan 8.280 nan 0.000 0.551 283 P HA 0.084 nan 4.420 nan 0.000 0.271 283 P C 0.106 176.963 177.300 -0.737 0.000 1.216 283 P CA -0.198 62.343 63.100 -0.932 0.000 0.776 283 P CB 1.396 32.920 31.700 -0.294 0.000 0.881 284 T N -0.537 113.704 114.554 -0.521 0.000 3.046 284 T HA -0.014 4.333 4.350 -0.004 0.000 0.242 284 T C 1.323 175.915 174.700 -0.182 0.000 1.018 284 T CA 1.247 63.130 62.100 -0.362 0.000 1.131 284 T CB -0.368 68.345 68.868 -0.258 0.000 0.904 284 T HN 0.539 nan 8.240 nan 0.000 0.459 285 T N -0.667 113.816 114.554 -0.118 0.000 3.054 285 T HA 0.372 4.719 4.350 -0.004 0.000 0.255 285 T C 0.562 175.243 174.700 -0.032 0.000 1.035 285 T CA -0.341 61.725 62.100 -0.057 0.000 0.941 285 T CB 0.201 69.051 68.868 -0.030 0.000 1.026 285 T HN 0.196 nan 8.240 nan 0.000 0.533 286 S N 0.292 115.970 115.700 -0.037 0.000 2.599 286 S HA 0.407 4.874 4.470 -0.004 0.000 0.294 286 S C 0.546 175.134 174.600 -0.019 0.000 1.094 286 S CA -0.667 57.529 58.200 -0.007 0.000 0.931 286 S CB 1.979 65.201 63.200 0.036 0.000 1.093 286 S HN 0.158 nan 8.310 nan 0.000 0.488 287 Q N 2.055 121.854 119.800 -0.002 0.000 2.172 287 Q HA 0.348 4.686 4.340 -0.004 0.000 0.200 287 Q C 0.952 176.961 176.000 0.015 0.000 0.964 287 Q CA 1.118 56.921 55.803 0.001 0.000 0.855 287 Q CB -0.916 27.823 28.738 0.003 0.000 0.918 287 Q HN 0.745 nan 8.270 nan 0.000 0.444 288 A N 1.587 124.427 122.820 0.033 0.000 2.498 288 A HA 0.099 4.417 4.320 -0.004 0.000 0.239 288 A C 0.667 178.299 177.584 0.080 0.000 1.068 288 A CA -0.133 51.935 52.037 0.051 0.000 0.766 288 A CB 0.347 19.385 19.000 0.063 0.000 1.003 288 A HN 0.095 nan 8.150 nan 0.000 0.497 289 K N 1.502 121.943 120.400 0.069 0.000 2.361 289 K HA 0.133 4.451 4.320 -0.004 0.000 0.194 289 K C 0.876 177.568 176.600 0.153 0.000 1.032 289 K CA 0.958 57.307 56.287 0.103 0.000 1.048 289 K CB 0.543 33.077 32.500 0.057 0.000 0.842 289 K HN 0.788 nan 8.250 nan 0.000 0.526 290 G N 1.607 110.424 108.800 0.028 0.000 2.949 290 G HA2 0.437 4.394 3.960 -0.004 0.000 0.285 290 G HA3 0.437 4.394 3.960 -0.004 0.000 0.285 290 G C -3.052 171.580 174.900 -0.447 0.000 1.395 290 G CA -1.345 43.566 45.100 -0.314 0.000 0.901 290 G HN -0.256 nan 8.290 nan 0.000 0.519 291 P HA 0.246 nan 4.420 nan 0.000 0.264 291 P C -0.189 177.035 177.300 -0.128 0.000 1.193 291 P CA 0.175 62.947 63.100 -0.547 0.000 0.763 291 P CB 1.179 32.447 31.700 -0.720 0.000 0.810 292 S N 2.449 118.187 115.700 0.065 0.000 2.615 292 S HA 0.544 5.011 4.470 -0.004 0.000 0.269 292 S C -2.521 172.147 174.600 0.114 0.000 1.161 292 S CA -1.376 56.864 58.200 0.066 0.000 0.817 292 S CB 1.335 64.576 63.200 0.068 0.000 1.131 292 S HN 0.004 nan 8.310 nan 0.000 0.467 293 P HA -0.034 nan 4.420 nan 0.000 0.216 293 P C 1.457 178.816 177.300 0.099 0.000 1.153 293 P CA 1.290 64.441 63.100 0.086 0.000 0.848 293 P CB 0.046 31.780 31.700 0.056 0.000 0.787 294 Q N -1.004 118.852 119.800 0.094 0.000 2.079 294 Q HA -0.116 4.221 4.340 -0.004 0.000 0.200 294 Q C 2.173 178.262 176.000 0.148 0.000 0.974 294 Q CA 2.247 58.106 55.803 0.094 0.000 0.840 294 Q CB -0.746 28.037 28.738 0.074 0.000 0.898 294 Q HN 0.374 nan 8.270 nan 0.000 0.430 295 T N -0.827 113.864 114.554 0.227 0.000 2.857 295 T HA -0.063 4.285 4.350 -0.004 0.000 0.266 295 T C 1.518 176.456 174.700 0.397 0.000 1.048 295 T CA 1.123 63.450 62.100 0.378 0.000 1.139 295 T CB -0.217 68.999 68.868 0.579 0.000 0.874 295 T HN 0.098 nan 8.240 nan 0.000 0.455 296 N N 1.690 120.617 118.700 0.378 0.000 2.166 296 N HA -0.065 4.673 4.740 -0.004 0.000 0.186 296 N C 1.757 177.339 175.510 0.121 0.000 1.019 296 N CA 1.312 54.538 53.050 0.293 0.000 0.856 296 N CB -0.349 38.304 38.487 0.278 0.000 0.993 296 N HN 0.600 nan 8.380 nan 0.000 0.426 297 K N 1.260 121.723 120.400 0.105 0.000 2.057 297 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 297 K C 1.881 178.497 176.600 0.027 0.000 1.049 297 K CA 1.222 57.535 56.287 0.044 0.000 0.931 297 K CB -0.017 32.500 32.500 0.029 0.000 0.714 297 K HN 0.185 nan 8.250 nan 0.000 0.440 298 E N 0.377 120.620 120.200 0.071 0.000 2.110 298 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 298 E C 2.039 178.629 176.600 -0.017 0.000 0.988 298 E CA 0.970 57.424 56.400 0.090 0.000 0.804 298 E CB -0.042 29.775 29.700 0.195 0.000 0.745 298 E HN 0.257 nan 8.360 nan 0.000 0.458 299 L N 0.487 121.577 121.223 -0.222 0.000 2.056 299 L HA 0.024 4.361 4.340 -0.004 0.000 0.207 299 L C 2.231 178.858 176.870 -0.405 0.000 1.078 299 L CA 2.325 56.685 54.840 -0.800 0.000 0.749 299 L CB -1.022 40.341 42.059 -1.160 0.000 0.901 299 L HN 0.208 nan 8.230 nan 0.000 0.433 300 G N -0.594 108.130 108.800 -0.128 0.000 2.440 300 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.218 300 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.218 300 G C 1.434 176.321 174.900 -0.022 0.000 1.154 300 G CA 0.870 45.974 45.100 0.007 0.000 0.767 300 G HN 0.464 nan 8.290 nan 0.000 0.552 301 N N 0.109 118.782 118.700 -0.044 0.000 2.223 301 N HA -0.092 4.646 4.740 -0.004 0.000 0.185 301 N C 1.742 177.187 175.510 -0.108 0.000 1.016 301 N CA 0.800 53.824 53.050 -0.043 0.000 0.863 301 N CB -0.471 38.009 38.487 -0.013 0.000 0.983 301 N HN 0.399 nan 8.380 nan 0.000 0.429 302 F N 0.822 120.564 119.950 -0.345 0.000 2.102 302 F HA -0.103 4.422 4.527 -0.003 0.000 0.298 302 F C 1.887 177.304 175.800 -0.639 0.000 1.105 302 F CA 1.305 59.003 58.000 -0.504 0.000 1.239 302 F CB -0.553 37.984 39.000 -0.771 0.000 0.991 302 F HN -0.092 nan 8.300 nan 0.000 0.474 303 F N 0.380 119.969 119.950 -0.602 0.000 2.216 303 F HA -0.110 4.414 4.527 -0.004 0.000 0.300 303 F C 2.556 178.015 175.800 -0.568 0.000 1.085 303 F CA 1.158 58.638 58.000 -0.865 0.000 1.326 303 F CB -0.460 38.198 39.000 -0.571 0.000 1.027 303 F HN -0.168 nan 8.300 nan 0.000 0.497 304 R N 0.115 120.531 120.500 -0.140 0.000 2.092 304 R HA -0.135 4.203 4.340 -0.004 0.000 0.231 304 R C 2.498 178.722 176.300 -0.126 0.000 1.119 304 R CA 1.573 57.637 56.100 -0.060 0.000 0.970 304 R CB -0.551 29.742 30.300 -0.013 0.000 0.864 304 R HN 0.329 nan 8.270 nan 0.000 0.440 305 S N 0.797 116.351 115.700 -0.244 0.000 2.402 305 S HA -0.128 4.339 4.470 -0.004 0.000 0.229 305 S C 1.945 176.360 174.600 -0.308 0.000 1.021 305 S CA 0.839 58.902 58.200 -0.229 0.000 0.974 305 S CB -0.213 62.851 63.200 -0.227 0.000 0.800 305 S HN 0.215 nan 8.310 nan 0.000 0.484 306 L N -0.107 120.765 121.223 -0.585 0.000 2.044 306 L HA 0.216 4.553 4.340 -0.004 0.000 0.205 306 L C 1.989 178.689 176.870 -0.284 0.000 1.075 306 L CA 1.557 56.004 54.840 -0.656 0.000 0.747 306 L CB -0.627 40.648 42.059 -1.307 0.000 0.903 306 L HN 0.388 nan 8.230 nan 0.000 0.435 307 W N -0.356 120.853 121.300 -0.152 0.000 2.907 307 W HA 0.550 5.208 4.660 -0.004 0.000 0.271 307 W C 1.291 177.916 176.519 0.176 0.000 1.253 307 W CA 0.659 57.970 57.345 -0.055 0.000 1.501 307 W CB -1.094 28.186 29.460 -0.301 0.000 1.047 307 W HN 0.333 nan 8.180 nan 0.000 0.610 308 G N 1.207 110.186 108.800 0.299 0.000 2.508 308 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.220 308 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.220 308 G C -1.946 173.090 174.900 0.227 0.000 1.287 308 G CA -0.074 45.177 45.100 0.252 0.000 0.916 308 G HN -0.171 nan 8.290 nan 0.000 0.574 309 P HA 0.170 nan 4.420 nan 0.000 0.241 309 P C 0.344 177.666 177.300 0.037 0.000 1.191 309 P CA 1.061 64.214 63.100 0.089 0.000 0.771 309 P CB -0.002 31.737 31.700 0.064 0.000 0.929 310 Y N -0.725 119.643 120.300 0.113 0.000 2.774 310 Y HA 0.457 5.004 4.550 -0.005 0.000 0.305 310 Y C 1.958 177.992 175.900 0.222 0.000 1.067 310 Y CA -0.639 57.537 58.100 0.128 0.000 1.304 310 Y CB -0.745 37.732 38.460 0.028 0.000 1.209 310 Y HN -0.076 nan 8.280 nan 0.000 0.543 311 A N -0.100 122.858 122.820 0.229 0.000 1.978 311 A HA -0.133 4.185 4.320 -0.004 0.000 0.220 311 A C 2.493 180.099 177.584 0.036 0.000 1.170 311 A CA 1.934 54.078 52.037 0.178 0.000 0.636 311 A CB -0.878 18.269 19.000 0.245 0.000 0.810 311 A HN 0.578 nan 8.150 nan 0.000 0.448 312 G N -1.867 106.967 108.800 0.057 0.000 2.421 312 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.217 312 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.217 312 G C 1.225 176.107 174.900 -0.029 0.000 1.143 312 G CA 0.772 45.853 45.100 -0.032 0.000 0.784 312 G HN 0.603 nan 8.290 nan 0.000 0.541 313 W N 1.240 122.448 121.300 -0.153 0.000 2.358 313 W HA 0.139 4.797 4.660 -0.003 0.000 0.303 313 W C 2.903 179.102 176.519 -0.534 0.000 1.208 313 W CA 1.043 58.322 57.345 -0.110 0.000 1.274 313 W CB -0.754 28.899 29.460 0.322 0.000 1.138 313 W HN 0.252 nan 8.180 nan 0.000 0.515 314 A N -0.270 121.936 122.820 -1.024 0.000 1.930 314 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 314 A C 2.071 178.979 177.584 -1.125 0.000 1.175 314 A CA 1.692 52.618 52.037 -1.850 0.000 0.627 314 A CB -0.957 16.056 19.000 -3.312 0.000 0.815 314 A HN 0.329 nan 8.150 nan 0.000 0.443 315 Q N 0.276 119.613 119.800 -0.772 0.000 2.152 315 Q HA -0.220 4.118 4.340 -0.004 0.000 0.206 315 Q C 2.083 177.925 176.000 -0.264 0.000 0.985 315 Q CA 2.118 57.686 55.803 -0.393 0.000 0.863 315 Q CB -0.449 28.138 28.738 -0.251 0.000 0.904 315 Q HN 0.566 nan 8.270 nan 0.000 0.422 316 A N 0.021 122.682 122.820 -0.265 0.000 1.969 316 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 316 A C 2.329 179.856 177.584 -0.095 0.000 1.169 316 A CA 1.371 53.306 52.037 -0.170 0.000 0.635 316 A CB -0.492 18.375 19.000 -0.222 0.000 0.810 316 A HN 0.265 nan 8.150 nan 0.000 0.445 317 V N 0.227 120.060 119.914 -0.135 0.000 2.307 317 V HA -0.239 3.879 4.120 -0.004 0.000 0.245 317 V C 2.506 178.471 176.094 -0.216 0.000 1.045 317 V CA 1.911 64.145 62.300 -0.110 0.000 1.024 317 V CB -0.754 31.012 31.823 -0.094 0.000 0.651 317 V HN 0.573 nan 8.190 nan 0.000 0.449 318 L N -1.383 119.715 121.223 -0.208 0.000 2.156 318 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 318 L C 2.366 179.156 176.870 -0.132 0.000 1.095 318 L CA 1.507 56.249 54.840 -0.164 0.000 0.770 318 L CB -0.574 41.498 42.059 0.022 0.000 0.914 318 L HN 0.357 nan 8.230 nan 0.000 0.439 319 F N 0.465 120.281 119.950 -0.223 0.000 2.113 319 F HA -0.238 4.287 4.527 -0.004 0.000 0.297 319 F C 2.873 178.517 175.800 -0.260 0.000 1.103 319 F CA 1.696 59.555 58.000 -0.235 0.000 1.248 319 F CB -0.165 38.694 39.000 -0.236 0.000 0.999 319 F HN -0.054 nan 8.300 nan 0.000 0.475 320 S N 0.149 115.801 115.700 -0.079 0.000 2.370 320 S HA -0.227 4.241 4.470 -0.004 0.000 0.226 320 S C 2.291 176.664 174.600 -0.377 0.000 1.033 320 S CA 1.344 59.450 58.200 -0.157 0.000 1.011 320 S CB -0.848 62.318 63.200 -0.057 0.000 0.852 320 S HN 0.520 nan 8.310 nan 0.000 0.457 321 A N 0.572 123.003 122.820 -0.649 0.000 1.972 321 A HA -0.121 4.197 4.320 -0.004 0.000 0.219 321 A C 1.902 179.175 177.584 -0.518 0.000 1.169 321 A CA 2.046 53.427 52.037 -1.092 0.000 0.635 321 A CB -0.966 17.274 19.000 -1.268 0.000 0.810 321 A HN 0.642 nan 8.150 nan 0.000 0.446 322 D N -0.311 119.868 120.400 -0.369 0.000 2.183 322 D HA -0.052 4.586 4.640 -0.004 0.000 0.203 322 D C 1.811 178.009 176.300 -0.171 0.000 0.969 322 D CA 0.815 54.693 54.000 -0.203 0.000 0.842 322 D CB -0.158 40.563 40.800 -0.131 0.000 0.957 322 D HN 0.436 nan 8.370 nan 0.000 0.484 323 L N -0.453 120.583 121.223 -0.312 0.000 2.141 323 L HA -0.017 4.321 4.340 -0.004 0.000 0.209 323 L C 1.000 177.851 176.870 -0.031 0.000 1.094 323 L CA 0.609 55.346 54.840 -0.171 0.000 0.763 323 L CB -0.177 41.750 42.059 -0.220 0.000 0.908 323 L HN -0.172 nan 8.230 nan 0.000 0.437 324 R N 0.625 121.113 120.500 -0.020 0.000 3.688 324 R HA 0.084 4.422 4.340 -0.004 0.000 0.194 324 R C -0.090 176.267 176.300 0.095 0.000 1.677 324 R CA -0.008 56.148 56.100 0.093 0.000 1.351 324 R CB -0.324 30.120 30.300 0.241 0.000 1.338 324 R HN 0.096 nan 8.270 nan 0.000 0.731 325 Q N 0.000 119.843 119.800 0.072 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 325 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481