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 1m3h_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVE VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.926 174.900 0.044 0.000 0.946 9 G CA 0.000 45.122 45.100 0.036 0.000 0.502 10 S N 1.173 116.892 115.700 0.031 0.000 2.605 10 S HA 0.376 4.844 4.470 -0.004 0.000 0.217 10 S C 0.076 174.693 174.600 0.028 0.000 0.958 10 S CA 0.182 58.399 58.200 0.029 0.000 0.919 10 S CB 0.162 63.370 63.200 0.014 0.000 0.780 10 S HN 0.359 nan 8.310 nan 0.000 0.507 11 E N 0.994 121.210 120.200 0.027 0.000 2.244 11 E HA 0.649 4.996 4.350 -0.004 0.000 0.266 11 E C 0.579 177.190 176.600 0.019 0.000 0.914 11 E CA -0.254 56.153 56.400 0.011 0.000 0.794 11 E CB 1.330 31.032 29.700 0.003 0.000 1.210 11 E HN 0.383 nan 8.360 nan 0.000 0.414 12 G N 1.161 109.948 108.800 -0.023 0.000 2.796 12 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.571 12 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.571 12 G C -0.936 173.947 174.900 -0.027 0.000 1.370 12 G CA -0.621 44.467 45.100 -0.020 0.000 0.856 12 G HN 0.626 nan 8.290 nan 0.000 0.538 13 H N 0.810 119.915 119.070 0.059 0.000 2.764 13 H HA 0.477 5.030 4.556 -0.004 0.000 0.341 13 H C 1.469 176.922 175.328 0.210 0.000 1.072 13 H CA 0.396 56.517 56.048 0.123 0.000 1.444 13 H CB 0.514 30.350 29.762 0.122 0.000 1.458 13 H HN 0.609 nan 8.280 nan 0.000 0.572 14 R N 1.199 121.972 120.500 0.456 0.000 2.637 14 R HA 0.340 4.677 4.340 -0.004 0.000 0.269 14 R C 0.043 176.667 176.300 0.540 0.000 1.089 14 R CA -0.221 56.135 56.100 0.426 0.000 1.177 14 R CB 0.599 31.097 30.300 0.330 0.000 1.091 14 R HN 0.786 nan 8.270 nan 0.000 0.540 15 T N -1.850 112.995 114.554 0.485 0.000 2.896 15 T HA 0.197 4.544 4.350 -0.004 0.000 0.297 15 T C 0.525 175.338 174.700 0.188 0.000 1.108 15 T CA -0.972 61.238 62.100 0.183 0.000 1.004 15 T CB 1.352 70.083 68.868 -0.230 0.000 1.159 15 T HN 0.364 nan 8.240 nan 0.000 0.499 16 L N 2.035 123.102 121.223 -0.260 0.000 2.042 16 L HA 0.095 4.433 4.340 -0.004 0.000 0.210 16 L C 2.732 179.385 176.870 -0.361 0.000 1.076 16 L CA 2.732 57.025 54.840 -0.912 0.000 0.749 16 L CB -1.354 40.170 42.059 -0.892 0.000 0.893 16 L HN 0.977 nan 8.230 nan 0.000 0.432 17 A N -1.598 121.120 122.820 -0.170 0.000 1.845 17 A HA -0.202 4.115 4.320 -0.004 0.000 0.215 17 A C 2.372 179.948 177.584 -0.014 0.000 1.195 17 A CA 2.086 54.071 52.037 -0.087 0.000 0.616 17 A CB -1.115 17.848 19.000 -0.063 0.000 0.832 17 A HN 0.507 nan 8.150 nan 0.000 0.443 18 S N -0.536 115.182 115.700 0.030 0.000 2.370 18 S HA -0.099 4.369 4.470 -0.004 0.000 0.226 18 S C 1.241 175.910 174.600 0.114 0.000 1.033 18 S CA 1.724 59.967 58.200 0.072 0.000 1.011 18 S CB -0.394 62.859 63.200 0.089 0.000 0.852 18 S HN 0.869 nan 8.310 nan 0.000 0.457 19 T N -1.800 112.878 114.554 0.207 0.000 3.630 19 T HA 0.413 4.761 4.350 -0.004 0.000 0.238 19 T C -2.432 172.454 174.700 0.310 0.000 1.195 19 T CA -1.396 60.840 62.100 0.226 0.000 1.433 19 T CB 1.065 70.062 68.868 0.216 0.000 0.940 19 T HN -0.070 nan 8.240 nan 0.000 0.641 20 P HA -0.238 nan 4.420 nan 0.000 0.219 20 P C 1.821 179.244 177.300 0.206 0.000 1.161 20 P CA 1.965 65.152 63.100 0.145 0.000 0.909 20 P CB -0.094 31.638 31.700 0.053 0.000 0.793 21 A N -1.494 121.413 122.820 0.144 0.000 2.178 21 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 21 A C 1.942 179.589 177.584 0.106 0.000 1.157 21 A CA 1.133 53.235 52.037 0.107 0.000 0.689 21 A CB -1.337 17.700 19.000 0.061 0.000 0.787 21 A HN 0.188 nan 8.150 nan 0.000 0.465 22 L N -2.343 118.964 121.223 0.139 0.000 2.607 22 L HA 0.131 4.468 4.340 -0.004 0.000 0.228 22 L C 0.070 176.882 176.870 -0.096 0.000 1.123 22 L CA -0.510 54.314 54.840 -0.026 0.000 0.890 22 L CB -0.023 41.942 42.059 -0.157 0.000 1.103 22 L HN 0.478 nan 8.230 nan 0.000 0.468 23 W N 0.047 121.360 121.300 0.022 0.000 2.578 23 W HA 0.660 5.317 4.660 -0.005 0.000 0.353 23 W C 0.008 176.587 176.519 0.101 0.000 1.088 23 W CA -0.478 56.912 57.345 0.076 0.000 1.235 23 W CB 1.257 30.780 29.460 0.105 0.000 1.362 23 W HN -0.255 nan 8.180 nan 0.000 0.592 24 A N 0.895 123.954 122.820 0.397 0.000 2.498 24 A HA 0.835 5.152 4.320 -0.004 0.000 0.298 24 A C -0.924 176.817 177.584 0.260 0.000 1.075 24 A CA -0.647 51.549 52.037 0.265 0.000 0.714 24 A CB 1.419 20.529 19.000 0.184 0.000 1.299 24 A HN 0.400 nan 8.150 nan 0.000 0.407 25 S N -0.300 115.487 115.700 0.145 0.000 2.690 25 S HA 0.800 5.268 4.470 -0.004 0.000 0.291 25 S C -0.611 173.978 174.600 -0.018 0.000 1.138 25 S CA -0.328 57.874 58.200 0.005 0.000 1.013 25 S CB 0.847 64.015 63.200 -0.054 0.000 1.053 25 S HN 0.514 nan 8.310 nan 0.000 0.539 26 I N 2.284 122.797 120.570 -0.094 0.000 2.563 26 I HA 0.283 4.450 4.170 -0.004 0.000 0.285 26 I C -2.766 173.282 176.117 -0.115 0.000 1.123 26 I CA -2.247 59.008 61.300 -0.076 0.000 1.059 26 I CB 2.311 40.269 38.000 -0.071 0.000 1.229 26 I HN 0.316 nan 8.210 nan 0.000 0.442 27 P HA -0.051 nan 4.420 nan 0.000 0.260 27 P C -0.750 176.486 177.300 -0.106 0.000 1.172 27 P CA 0.208 63.254 63.100 -0.091 0.000 0.760 27 P CB 0.231 31.894 31.700 -0.062 0.000 0.773 28 C N 6.541 125.766 119.300 -0.124 0.000 3.098 28 C HA 0.282 4.739 4.460 -0.004 0.000 0.391 28 C C -2.836 172.072 174.990 -0.135 0.000 1.088 28 C CA -1.533 57.404 59.018 -0.135 0.000 1.294 28 C CB 0.495 28.131 27.740 -0.173 0.000 1.677 28 C HN 0.459 nan 8.230 nan 0.000 0.510 29 P HA 0.273 nan 4.420 nan 0.000 0.274 29 P C 0.422 177.651 177.300 -0.119 0.000 1.231 29 P CA 0.065 63.101 63.100 -0.107 0.000 0.790 29 P CB 0.853 32.496 31.700 -0.095 0.000 0.951 30 R N 0.791 121.227 120.500 -0.107 0.000 2.193 30 R HA -0.082 4.256 4.340 -0.004 0.000 0.229 30 R C 2.260 178.489 176.300 -0.119 0.000 1.110 30 R CA 1.766 57.801 56.100 -0.109 0.000 0.988 30 R CB -0.581 29.668 30.300 -0.086 0.000 0.871 30 R HN 0.609 nan 8.270 nan 0.000 0.458 31 S N 0.395 116.021 115.700 -0.124 0.000 2.447 31 S HA -0.143 4.324 4.470 -0.004 0.000 0.233 31 S C 1.727 176.210 174.600 -0.195 0.000 1.006 31 S CA 1.216 59.323 58.200 -0.156 0.000 0.957 31 S CB 0.090 63.208 63.200 -0.137 0.000 0.773 31 S HN 0.241 nan 8.310 nan 0.000 0.507 32 E N -0.040 120.068 120.200 -0.154 0.000 2.460 32 E HA 0.431 4.778 4.350 -0.004 0.000 0.200 32 E C -0.292 176.243 176.600 -0.109 0.000 1.011 32 E CA -0.079 56.240 56.400 -0.135 0.000 0.912 32 E CB 0.449 30.082 29.700 -0.111 0.000 0.953 32 E HN 0.481 nan 8.360 nan 0.000 0.494 33 L N -0.096 121.048 121.223 -0.131 0.000 2.666 33 L HA 0.457 4.794 4.340 -0.004 0.000 0.259 33 L C -2.120 174.659 176.870 -0.152 0.000 0.919 33 L CA -0.382 54.371 54.840 -0.145 0.000 0.927 33 L CB 1.679 43.595 42.059 -0.239 0.000 1.423 33 L HN -0.270 nan 8.230 nan 0.000 0.426 34 R N 5.654 126.078 120.500 -0.126 0.000 2.412 34 R HA 0.426 4.763 4.340 -0.004 0.000 0.304 34 R C 0.669 176.869 176.300 -0.166 0.000 1.066 34 R CA -0.532 55.501 56.100 -0.113 0.000 0.923 34 R CB 1.378 31.644 30.300 -0.056 0.000 1.156 34 R HN 0.880 nan 8.270 nan 0.000 0.513 35 L N 1.495 122.579 121.223 -0.232 0.000 2.013 35 L HA -0.295 4.043 4.340 -0.004 0.000 0.212 35 L C 2.056 178.587 176.870 -0.564 0.000 1.073 35 L CA 1.939 56.524 54.840 -0.424 0.000 0.753 35 L CB -0.270 41.528 42.059 -0.434 0.000 0.890 35 L HN 0.591 nan 8.230 nan 0.000 0.432 36 D N 0.140 120.396 120.400 -0.240 0.000 2.311 36 D HA -0.208 4.430 4.640 -0.004 0.000 0.212 36 D C 1.950 178.202 176.300 -0.081 0.000 0.972 36 D CA 1.274 55.249 54.000 -0.041 0.000 0.887 36 D CB -0.137 40.802 40.800 0.231 0.000 0.915 36 D HN 0.424 nan 8.370 nan 0.000 0.497 37 L N 0.339 121.504 121.223 -0.097 0.000 2.408 37 L HA 0.050 4.388 4.340 -0.004 0.000 0.215 37 L C 2.569 179.391 176.870 -0.081 0.000 1.081 37 L CA 0.314 55.140 54.840 -0.024 0.000 0.840 37 L CB 0.373 42.467 42.059 0.057 0.000 1.002 37 L HN 0.031 nan 8.230 nan 0.000 0.468 38 V N -2.836 116.974 119.914 -0.173 0.000 2.672 38 V HA -0.010 4.107 4.120 -0.004 0.000 0.242 38 V C 2.126 178.062 176.094 -0.263 0.000 1.059 38 V CA 0.432 62.622 62.300 -0.183 0.000 1.081 38 V CB -0.077 31.654 31.823 -0.153 0.000 0.752 38 V HN 0.140 nan 8.190 nan 0.000 0.472 39 L N 1.360 122.326 121.223 -0.429 0.000 2.191 39 L HA 0.097 4.434 4.340 -0.004 0.000 0.212 39 L C -0.197 176.542 176.870 -0.219 0.000 1.103 39 L CA 2.289 56.859 54.840 -0.450 0.000 0.769 39 L CB -1.715 39.857 42.059 -0.812 0.000 0.908 39 L HN 0.484 nan 8.230 nan 0.000 0.438 40 P HA 0.115 nan 4.420 nan 0.000 0.291 40 P C 0.524 177.825 177.300 0.002 0.000 1.388 40 P CA 0.334 63.446 63.100 0.020 0.000 1.061 40 P CB 0.394 32.199 31.700 0.176 0.000 1.534 41 S N -0.750 114.920 115.700 -0.050 0.000 2.743 41 S HA 0.415 4.883 4.470 -0.004 0.000 0.230 41 S C 1.430 176.049 174.600 0.032 0.000 0.950 41 S CA 0.285 58.495 58.200 0.016 0.000 0.976 41 S CB -1.240 61.980 63.200 0.033 0.000 0.779 41 S HN 0.259 nan 8.310 nan 0.000 0.487 42 G N 0.565 109.266 108.800 -0.166 0.000 2.132 42 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.234 42 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.234 42 G C 0.544 175.234 174.900 -0.351 0.000 0.989 42 G CA 0.459 45.360 45.100 -0.331 0.000 0.676 42 G HN 0.531 nan 8.290 nan 0.000 0.522 43 Q N -0.438 119.174 119.800 -0.314 0.000 2.141 43 Q HA 0.292 4.630 4.340 -0.004 0.000 0.194 43 Q C 1.571 177.448 176.000 -0.205 0.000 0.975 43 Q CA 1.156 56.878 55.803 -0.135 0.000 0.834 43 Q CB 0.187 28.810 28.738 -0.192 0.000 0.916 43 Q HN 0.533 nan 8.270 nan 0.000 0.484 44 S N -1.123 114.423 115.700 -0.257 0.000 2.537 44 S HA 0.368 4.836 4.470 -0.004 0.000 0.301 44 S C -0.510 173.931 174.600 -0.265 0.000 1.092 44 S CA -0.700 57.442 58.200 -0.096 0.000 1.048 44 S CB 0.606 63.957 63.200 0.252 0.000 1.053 44 S HN 0.206 nan 8.310 nan 0.000 0.501 45 F N 1.846 121.853 119.950 0.094 0.000 2.654 45 F HA 0.450 4.975 4.527 -0.004 0.000 0.303 45 F C 1.787 177.674 175.800 0.146 0.000 1.099 45 F CA -0.465 57.597 58.000 0.103 0.000 1.270 45 F CB 0.417 39.428 39.000 0.017 0.000 1.024 45 F HN 0.441 nan 8.300 nan 0.000 0.548 46 R N -0.899 119.769 120.500 0.280 0.000 2.468 46 R HA 0.113 4.450 4.340 -0.004 0.000 0.280 46 R C -1.021 175.244 176.300 -0.058 0.000 0.963 46 R CA -0.007 56.159 56.100 0.110 0.000 1.083 46 R CB 0.022 30.340 30.300 0.030 0.000 1.200 46 R HN 0.175 nan 8.270 nan 0.000 0.541 47 W N 1.143 122.608 121.300 0.275 0.000 2.551 47 W HA 0.433 5.090 4.660 -0.004 0.000 0.330 47 W C 0.416 177.204 176.519 0.449 0.000 1.063 47 W CA -0.588 56.979 57.345 0.370 0.000 1.222 47 W CB 1.101 30.770 29.460 0.348 0.000 1.349 47 W HN -0.372 nan 8.180 nan 0.000 0.536 48 R N 1.554 122.436 120.500 0.637 0.000 2.628 48 R HA 0.165 4.502 4.340 -0.004 0.000 0.288 48 R C -0.905 175.504 176.300 0.182 0.000 0.980 48 R CA -1.152 55.181 56.100 0.388 0.000 0.891 48 R CB 2.064 32.480 30.300 0.192 0.000 1.188 48 R HN 0.652 nan 8.270 nan 0.000 0.450 49 E N 3.139 123.167 120.200 -0.288 0.000 1.892 49 E HA 0.006 4.353 4.350 -0.004 0.000 0.271 49 E C 0.304 176.707 176.600 -0.329 0.000 1.146 49 E CA -0.142 55.806 56.400 -0.753 0.000 1.096 49 E CB 0.496 29.363 29.700 -1.388 0.000 1.155 49 E HN 0.259 nan 8.360 nan 0.000 0.458 50 Q N 0.614 120.294 119.800 -0.199 0.000 2.181 50 Q HA -0.044 4.294 4.340 -0.004 0.000 0.205 50 Q C 0.119 176.015 176.000 -0.173 0.000 0.980 50 Q CA 0.854 56.515 55.803 -0.236 0.000 0.862 50 Q CB 0.242 28.662 28.738 -0.529 0.000 0.905 50 Q HN 0.257 nan 8.270 nan 0.000 0.429 51 S N 0.518 116.142 115.700 -0.126 0.000 2.570 51 S HA 0.426 4.894 4.470 -0.004 0.000 0.286 51 S C -2.677 171.880 174.600 -0.072 0.000 1.099 51 S CA -1.310 56.830 58.200 -0.101 0.000 0.913 51 S CB 2.424 65.527 63.200 -0.162 0.000 1.085 51 S HN -0.040 nan 8.310 nan 0.000 0.480 52 P HA 0.148 nan 4.420 nan 0.000 0.263 52 P C 0.301 177.668 177.300 0.112 0.000 1.195 52 P CA 0.848 63.940 63.100 -0.013 0.000 0.762 52 P CB 0.309 32.010 31.700 0.001 0.000 0.799 53 A N 2.401 125.228 122.820 0.011 0.000 2.979 53 A HA -0.236 4.082 4.320 -0.004 0.000 0.260 53 A C -0.146 177.455 177.584 0.029 0.000 1.282 53 A CA 1.121 53.206 52.037 0.080 0.000 0.971 53 A CB -2.985 16.073 19.000 0.095 0.000 1.124 53 A HN 0.742 nan 8.150 nan 0.000 0.826 54 H N -1.941 117.056 119.070 -0.121 0.000 2.539 54 H HA 0.556 5.110 4.556 -0.004 0.000 0.332 54 H C -0.636 174.659 175.328 -0.055 0.000 1.031 54 H CA -0.140 55.954 56.048 0.077 0.000 1.206 54 H CB 0.555 30.408 29.762 0.152 0.000 1.446 54 H HN 0.457 nan 8.280 nan 0.000 0.496 55 W N 2.199 123.730 121.300 0.384 0.000 2.475 55 W HA 0.613 5.271 4.660 -0.004 0.000 0.317 55 W C -0.306 176.598 176.519 0.642 0.000 1.046 55 W CA -0.495 57.123 57.345 0.456 0.000 1.215 55 W CB 1.514 31.209 29.460 0.391 0.000 1.335 55 W HN 0.379 nan 8.180 nan 0.000 0.471 56 S N 1.505 117.657 115.700 0.754 0.000 2.532 56 S HA 0.941 5.409 4.470 -0.004 0.000 0.301 56 S C -0.036 174.759 174.600 0.325 0.000 1.083 56 S CA -0.668 57.892 58.200 0.599 0.000 1.025 56 S CB 1.875 65.356 63.200 0.468 0.000 1.056 56 S HN 0.749 nan 8.310 nan 0.000 0.494 57 G N 0.280 108.970 108.800 -0.184 0.000 2.349 57 G HA2 0.452 4.409 3.960 -0.004 0.000 0.294 57 G HA3 0.452 4.409 3.960 -0.004 0.000 0.294 57 G C -1.887 172.637 174.900 -0.627 0.000 1.380 57 G CA -0.564 44.103 45.100 -0.723 0.000 0.811 57 G HN 0.632 nan 8.290 nan 0.000 0.519 58 V N 0.557 120.187 119.914 -0.473 0.000 2.465 58 V HA 0.689 4.806 4.120 -0.004 0.000 0.279 58 V C -0.002 175.997 176.094 -0.159 0.000 1.045 58 V CA -0.461 61.738 62.300 -0.169 0.000 0.938 58 V CB 1.153 32.961 31.823 -0.025 0.000 0.986 58 V HN 0.700 nan 8.190 nan 0.000 0.467 59 L N 4.706 125.963 121.223 0.057 0.000 2.439 59 L HA 0.724 5.061 4.340 -0.004 0.000 0.270 59 L C 0.449 177.375 176.870 0.093 0.000 0.972 59 L CA -0.397 54.391 54.840 -0.086 0.000 0.836 59 L CB 1.478 43.373 42.059 -0.273 0.000 1.255 59 L HN 0.947 nan 8.230 nan 0.000 0.404 60 A N 3.572 126.406 122.820 0.023 0.000 2.610 60 A HA -0.201 4.117 4.320 -0.004 0.000 0.299 60 A C 0.667 178.335 177.584 0.139 0.000 1.487 60 A CA 1.070 53.165 52.037 0.098 0.000 0.743 60 A CB -1.727 17.347 19.000 0.123 0.000 1.070 60 A HN 1.046 nan 8.150 nan 0.000 0.439 61 D N -2.080 118.385 120.400 0.108 0.000 3.059 61 D HA -0.190 4.447 4.640 -0.004 0.000 0.220 61 D C 0.229 176.572 176.300 0.070 0.000 1.169 61 D CA 2.098 56.151 54.000 0.089 0.000 0.902 61 D CB -0.970 39.876 40.800 0.077 0.000 1.116 61 D HN 1.011 nan 8.370 nan 0.000 0.417 62 Q N -0.740 119.123 119.800 0.106 0.000 2.456 62 Q HA 0.590 4.927 4.340 -0.004 0.000 0.283 62 Q C -0.492 175.515 176.000 0.013 0.000 1.084 62 Q CA -0.889 54.916 55.803 0.004 0.000 0.801 62 Q CB 2.872 31.561 28.738 -0.083 0.000 1.434 62 Q HN -0.083 nan 8.270 nan 0.000 0.419 63 V N 1.243 121.074 119.914 -0.139 0.000 2.546 63 V HA 0.353 4.471 4.120 -0.004 0.000 0.284 63 V C -1.004 175.077 176.094 -0.022 0.000 1.050 63 V CA -0.132 62.066 62.300 -0.170 0.000 0.981 63 V CB 0.230 31.738 31.823 -0.525 0.000 0.990 63 V HN 0.603 nan 8.190 nan 0.000 0.474 64 W N 1.663 122.995 121.300 0.054 0.000 2.882 64 W HA 0.690 5.347 4.660 -0.005 0.000 0.345 64 W C -0.212 176.526 176.519 0.365 0.000 1.125 64 W CA -0.560 56.911 57.345 0.210 0.000 1.167 64 W CB 1.878 31.495 29.460 0.262 0.000 1.431 64 W HN 0.337 nan 8.180 nan 0.000 0.543 65 T N 3.118 118.041 114.554 0.615 0.000 2.841 65 T HA 0.643 4.990 4.350 -0.004 0.000 0.285 65 T C -1.306 173.785 174.700 0.652 0.000 0.991 65 T CA -0.553 61.930 62.100 0.638 0.000 0.966 65 T CB 0.967 70.186 68.868 0.586 0.000 0.962 65 T HN -0.041 nan 8.240 nan 0.000 0.438 66 L N 2.207 123.855 121.223 0.709 0.000 2.354 66 L HA 0.884 5.221 4.340 -0.004 0.000 0.269 66 L C 0.264 177.409 176.870 0.458 0.000 1.005 66 L CA -0.377 54.807 54.840 0.573 0.000 0.819 66 L CB 1.978 44.250 42.059 0.354 0.000 1.311 66 L HN 0.745 nan 8.230 nan 0.000 0.423 67 T N 1.760 116.484 114.554 0.282 0.000 2.885 67 T HA 0.608 4.955 4.350 -0.004 0.000 0.322 67 T C -1.796 172.932 174.700 0.046 0.000 1.387 67 T CA -0.554 61.550 62.100 0.007 0.000 1.041 67 T CB 1.491 70.015 68.868 -0.573 0.000 1.287 67 T HN 0.707 nan 8.240 nan 0.000 0.491 68 Q N 1.217 121.026 119.800 0.015 0.000 2.423 68 Q HA 0.799 5.137 4.340 -0.004 0.000 0.278 68 Q C -0.773 175.256 176.000 0.047 0.000 1.097 68 Q CA -0.976 54.843 55.803 0.026 0.000 0.809 68 Q CB 2.047 30.745 28.738 -0.067 0.000 1.391 68 Q HN 0.687 nan 8.270 nan 0.000 0.428 69 T N -1.968 112.623 114.554 0.060 0.000 2.870 69 T HA 0.253 4.601 4.350 -0.004 0.000 0.277 69 T C 0.795 175.485 174.700 -0.016 0.000 1.000 69 T CA -0.338 61.789 62.100 0.045 0.000 0.982 69 T CB 1.150 70.095 68.868 0.129 0.000 1.249 69 T HN 0.730 nan 8.240 nan 0.000 0.589 70 E N 0.840 121.029 120.200 -0.018 0.000 2.118 70 E HA -0.073 4.274 4.350 -0.004 0.000 0.195 70 E C 2.088 178.654 176.600 -0.057 0.000 0.992 70 E CA 2.265 58.641 56.400 -0.039 0.000 0.804 70 E CB -0.480 29.200 29.700 -0.033 0.000 0.741 70 E HN 0.860 nan 8.360 nan 0.000 0.458 71 E N -0.421 119.745 120.200 -0.056 0.000 2.511 71 E HA 0.167 4.514 4.350 -0.004 0.000 0.209 71 E C 0.270 176.803 176.600 -0.112 0.000 0.986 71 E CA -0.125 56.230 56.400 -0.075 0.000 0.974 71 E CB 0.211 29.877 29.700 -0.056 0.000 1.030 71 E HN 0.079 nan 8.360 nan 0.000 0.490 72 Q N -0.646 119.064 119.800 -0.148 0.000 2.387 72 Q HA 0.612 4.949 4.340 -0.004 0.000 0.273 72 Q C -1.314 174.468 176.000 -0.363 0.000 1.089 72 Q CA -1.012 54.619 55.803 -0.286 0.000 0.824 72 Q CB 2.263 30.743 28.738 -0.431 0.000 1.367 72 Q HN 0.323 nan 8.270 nan 0.000 0.443 73 L N 2.728 123.735 121.223 -0.360 0.000 2.276 73 L HA 0.341 4.678 4.340 -0.004 0.000 0.286 73 L C -0.926 175.788 176.870 -0.261 0.000 1.024 73 L CA -0.166 54.509 54.840 -0.276 0.000 0.826 73 L CB 0.495 42.401 42.059 -0.257 0.000 1.211 73 L HN 0.451 nan 8.230 nan 0.000 0.422 74 H N 4.257 123.360 119.070 0.055 0.000 2.580 74 H HA 0.415 4.969 4.556 -0.003 0.000 0.322 74 H C -0.706 174.912 175.328 0.484 0.000 1.082 74 H CA -0.341 55.836 56.048 0.216 0.000 1.383 74 H CB 1.181 30.965 29.762 0.036 0.000 1.450 74 H HN 0.649 nan 8.280 nan 0.000 0.505 75 C N 2.180 121.872 119.300 0.653 0.000 2.634 75 C HA 0.556 5.014 4.460 -0.004 0.000 0.313 75 C C 0.683 175.841 174.990 0.279 0.000 1.198 75 C CA -0.633 58.712 59.018 0.544 0.000 1.605 75 C CB 1.926 29.917 27.740 0.419 0.000 2.196 75 C HN 0.816 nan 8.230 nan 0.000 0.486 76 T N 0.795 115.288 114.554 -0.101 0.000 2.916 76 T HA 0.714 5.061 4.350 -0.004 0.000 0.305 76 T C -1.645 172.679 174.700 -0.626 0.000 1.119 76 T CA -0.288 61.387 62.100 -0.709 0.000 1.008 76 T CB 1.612 69.395 68.868 -1.809 0.000 1.129 76 T HN 0.747 nan 8.240 nan 0.000 0.480 77 V N 4.537 123.886 119.914 -0.943 0.000 2.876 77 V HA 0.752 4.869 4.120 -0.004 0.000 0.312 77 V C -1.951 173.568 176.094 -0.957 0.000 1.085 77 V CA -0.705 60.894 62.300 -1.169 0.000 0.945 77 V CB 1.937 32.832 31.823 -1.547 0.000 1.017 77 V HN 0.945 nan 8.190 nan 0.000 0.428 78 Y N 5.483 125.456 120.300 -0.545 0.000 2.376 78 Y HA 0.636 5.184 4.550 -0.004 0.000 0.326 78 Y C 0.627 176.329 175.900 -0.330 0.000 0.970 78 Y CA -0.678 57.201 58.100 -0.368 0.000 1.248 78 Y CB 1.143 39.411 38.460 -0.319 0.000 1.117 78 Y HN 0.505 nan 8.280 nan 0.000 0.476 84 Q N 0.082 119.857 119.800 -0.041 0.000 2.311 84 Q HA 0.676 5.014 4.340 -0.004 0.000 0.272 84 Q C 0.600 176.563 176.000 -0.061 0.000 1.012 84 Q CA -0.072 55.705 55.803 -0.042 0.000 0.891 84 Q CB -0.373 28.345 28.738 -0.033 0.000 1.201 84 Q HN 2.195 nan 8.270 nan 0.000 0.391 85 A N 2.835 125.616 122.820 -0.065 0.000 2.524 85 A HA 0.526 4.843 4.320 -0.004 0.000 0.250 85 A C 0.633 178.158 177.584 -0.098 0.000 1.078 85 A CA 0.599 52.578 52.037 -0.097 0.000 0.761 85 A CB -0.348 18.600 19.000 -0.086 0.000 1.012 85 A HN 1.966 nan 8.150 nan 0.000 0.500 86 S N 0.900 116.522 115.700 -0.130 0.000 2.638 86 S HA 0.891 5.359 4.470 -0.004 0.000 0.274 86 S C 0.158 174.672 174.600 -0.143 0.000 1.157 86 S CA -0.188 57.950 58.200 -0.105 0.000 0.826 86 S CB 0.999 64.155 63.200 -0.073 0.000 1.139 86 S HN 1.705 nan 8.310 nan 0.000 0.474 87 R N 0.143 120.590 120.500 -0.089 0.000 2.738 87 R HA 0.692 5.029 4.340 -0.004 0.000 0.268 87 R C -2.884 173.368 176.300 -0.081 0.000 1.062 87 R CA -1.192 54.862 56.100 -0.078 0.000 1.158 87 R CB -1.910 28.394 30.300 0.007 0.000 1.046 87 R HN 0.708 nan 8.270 nan 0.000 0.493 88 P HA 0.151 nan 4.420 nan 0.000 0.272 88 P C -0.066 177.265 177.300 0.052 0.000 1.223 88 P CA 0.040 63.135 63.100 -0.009 0.000 0.784 88 P CB 0.925 32.722 31.700 0.162 0.000 0.923 89 T N -0.926 113.665 114.554 0.061 0.000 2.902 89 T HA 0.326 4.673 4.350 -0.004 0.000 0.280 89 T C -1.960 172.798 174.700 0.096 0.000 0.992 89 T CA -1.955 60.183 62.100 0.062 0.000 1.015 89 T CB 0.510 69.404 68.868 0.044 0.000 1.044 89 T HN 0.112 nan 8.240 nan 0.000 0.520 90 P HA -0.073 nan 4.420 nan 0.000 0.218 90 P C 1.095 178.444 177.300 0.082 0.000 1.148 90 P CA 1.019 64.162 63.100 0.073 0.000 0.822 90 P CB 0.056 31.786 31.700 0.051 0.000 0.784 91 D N -0.450 119.998 120.400 0.081 0.000 2.097 91 D HA -0.140 4.498 4.640 -0.004 0.000 0.197 91 D C 1.826 178.201 176.300 0.125 0.000 0.984 91 D CA 1.082 55.133 54.000 0.085 0.000 0.826 91 D CB -0.256 40.586 40.800 0.071 0.000 0.973 91 D HN 0.336 nan 8.370 nan 0.000 0.460 92 E N 0.868 121.171 120.200 0.171 0.000 2.058 92 E HA -0.135 4.212 4.350 -0.004 0.000 0.194 92 E C 2.484 179.275 176.600 0.318 0.000 0.997 92 E CA 0.496 57.081 56.400 0.308 0.000 0.801 92 E CB -0.127 29.781 29.700 0.348 0.000 0.746 92 E HN 0.247 nan 8.360 nan 0.000 0.450 93 L N 0.881 122.253 121.223 0.249 0.000 2.079 93 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 93 L C 2.516 179.418 176.870 0.053 0.000 1.081 93 L CA 0.937 55.858 54.840 0.135 0.000 0.752 93 L CB -0.264 41.871 42.059 0.125 0.000 0.896 93 L HN 0.099 nan 8.230 nan 0.000 0.433 94 E N 0.318 120.562 120.200 0.073 0.000 2.118 94 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 94 E C 2.145 178.775 176.600 0.051 0.000 0.992 94 E CA 1.367 57.801 56.400 0.057 0.000 0.804 94 E CB -0.140 29.596 29.700 0.060 0.000 0.741 94 E HN 0.410 nan 8.360 nan 0.000 0.458 95 A N -0.255 122.597 122.820 0.053 0.000 1.972 95 A HA -0.141 4.176 4.320 -0.004 0.000 0.219 95 A C 2.426 179.997 177.584 -0.022 0.000 1.169 95 A CA 1.530 53.589 52.037 0.037 0.000 0.635 95 A CB -0.518 18.527 19.000 0.074 0.000 0.810 95 A HN 0.181 nan 8.150 nan 0.000 0.446 96 V N 0.032 119.877 119.914 -0.114 0.000 2.307 96 V HA -0.239 3.878 4.120 -0.004 0.000 0.245 96 V C 2.571 178.760 176.094 0.158 0.000 1.045 96 V CA 2.043 64.292 62.300 -0.086 0.000 1.024 96 V CB -0.830 30.849 31.823 -0.240 0.000 0.651 96 V HN 0.525 nan 8.190 nan 0.000 0.449 97 R N 0.300 120.853 120.500 0.089 0.000 2.105 97 R HA -0.224 4.113 4.340 -0.004 0.000 0.239 97 R C 2.413 178.788 176.300 0.125 0.000 1.135 97 R CA 1.798 57.961 56.100 0.106 0.000 0.967 97 R CB -0.379 29.953 30.300 0.054 0.000 0.861 97 R HN 0.489 nan 8.270 nan 0.000 0.442 98 K N 0.042 120.504 120.400 0.103 0.000 2.103 98 K HA -0.184 4.133 4.320 -0.004 0.000 0.204 98 K C 2.001 178.655 176.600 0.089 0.000 1.052 98 K CA 1.078 57.419 56.287 0.091 0.000 0.945 98 K CB -0.172 32.375 32.500 0.079 0.000 0.722 98 K HN 0.073 nan 8.250 nan 0.000 0.443 99 Y N 0.291 120.551 120.300 -0.066 0.000 2.224 99 Y HA -0.157 4.390 4.550 -0.005 0.000 0.289 99 Y C 1.005 176.704 175.900 -0.335 0.000 1.146 99 Y CA 1.580 59.548 58.100 -0.219 0.000 1.182 99 Y CB -0.076 38.185 38.460 -0.332 0.000 0.983 99 Y HN 0.020 nan 8.280 nan 0.000 0.524 100 F N 0.931 120.817 119.950 -0.107 0.000 2.660 100 F HA 0.130 4.654 4.527 -0.005 0.000 0.302 100 F C 0.528 176.286 175.800 -0.070 0.000 1.103 100 F CA -0.026 57.864 58.000 -0.183 0.000 1.340 100 F CB -0.443 38.474 39.000 -0.138 0.000 1.048 100 F HN -0.025 nan 8.300 nan 0.000 0.551 101 Q N 0.654 120.520 119.800 0.109 0.000 2.406 101 Q HA -0.250 4.087 4.340 -0.004 0.000 0.339 101 Q C 0.945 177.051 176.000 0.177 0.000 1.337 101 Q CA 0.242 56.143 55.803 0.163 0.000 0.985 101 Q CB -1.982 26.924 28.738 0.279 0.000 1.216 101 Q HN 0.596 nan 8.270 nan 0.000 0.415 102 L N -0.438 120.863 121.223 0.130 0.000 2.642 102 L HA -0.142 4.195 4.340 -0.004 0.000 0.236 102 L C 1.566 178.460 176.870 0.041 0.000 1.169 102 L CA 0.651 55.536 54.840 0.077 0.000 0.851 102 L CB -0.202 41.880 42.059 0.038 0.000 0.968 102 L HN 0.268 nan 8.230 nan 0.000 0.453 103 D N -0.417 120.012 120.400 0.047 0.000 2.213 103 D HA -0.015 4.622 4.640 -0.004 0.000 0.205 103 D C 0.828 177.115 176.300 -0.021 0.000 0.961 103 D CA 0.492 54.497 54.000 0.009 0.000 0.853 103 D CB 0.284 41.092 40.800 0.013 0.000 0.967 103 D HN -0.027 nan 8.370 nan 0.000 0.496 104 V N 2.154 122.071 119.914 0.005 0.000 2.421 104 V HA 0.035 4.153 4.120 -0.004 0.000 0.271 104 V C 0.369 176.411 176.094 -0.087 0.000 1.031 104 V CA 0.178 62.421 62.300 -0.095 0.000 1.032 104 V CB 0.681 32.425 31.823 -0.131 0.000 1.009 104 V HN 0.029 nan 8.190 nan 0.000 0.477 105 T N 7.200 121.658 114.554 -0.160 0.000 2.752 105 T HA 0.135 4.482 4.350 -0.004 0.000 0.295 105 T C 0.959 175.561 174.700 -0.162 0.000 0.923 105 T CA -0.288 61.727 62.100 -0.141 0.000 1.112 105 T CB 0.992 69.766 68.868 -0.156 0.000 0.884 105 T HN 0.443 nan 8.240 nan 0.000 0.525 106 L N 3.799 124.971 121.223 -0.086 0.000 2.156 106 L HA 0.104 4.442 4.340 -0.004 0.000 0.208 106 L C 2.450 179.253 176.870 -0.112 0.000 1.095 106 L CA 1.452 56.263 54.840 -0.047 0.000 0.770 106 L CB -0.924 41.121 42.059 -0.022 0.000 0.914 106 L HN 0.790 nan 8.230 nan 0.000 0.439 107 A N -1.413 121.320 122.820 -0.145 0.000 1.902 107 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 107 A C 2.156 179.698 177.584 -0.071 0.000 1.181 107 A CA 1.399 53.370 52.037 -0.110 0.000 0.623 107 A CB -0.406 18.526 19.000 -0.112 0.000 0.818 107 A HN 0.483 nan 8.150 nan 0.000 0.443 108 Q N -0.248 119.464 119.800 -0.146 0.000 2.084 108 Q HA -0.087 4.250 4.340 -0.004 0.000 0.202 108 Q C 2.220 178.063 176.000 -0.262 0.000 0.978 108 Q CA 1.310 57.006 55.803 -0.178 0.000 0.844 108 Q CB -0.481 28.114 28.738 -0.238 0.000 0.898 108 Q HN 0.730 nan 8.270 nan 0.000 0.426 109 L N -0.864 120.084 121.223 -0.458 0.000 2.027 109 L HA -0.197 4.140 4.340 -0.004 0.000 0.206 109 L C 2.379 178.629 176.870 -1.034 0.000 1.074 109 L CA 1.150 55.393 54.840 -0.995 0.000 0.745 109 L CB -0.651 40.657 42.059 -1.252 0.000 0.898 109 L HN 0.147 nan 8.230 nan 0.000 0.433 110 Y N -0.345 119.629 120.300 -0.544 0.000 2.165 110 Y HA -0.330 4.217 4.550 -0.004 0.000 0.286 110 Y C 2.828 178.731 175.900 0.005 0.000 1.155 110 Y CA 1.891 59.986 58.100 -0.009 0.000 1.164 110 Y CB -0.778 37.802 38.460 0.200 0.000 0.978 110 Y HN 0.271 nan 8.280 nan 0.000 0.513 111 H N -1.317 117.776 119.070 0.039 0.000 2.267 111 H HA -0.238 4.316 4.556 -0.003 0.000 0.297 111 H C 2.340 177.655 175.328 -0.021 0.000 1.080 111 H CA 2.522 58.583 56.048 0.023 0.000 1.278 111 H CB -0.579 29.170 29.762 -0.021 0.000 1.365 111 H HN 0.399 nan 8.280 nan 0.000 0.489 112 H N -0.475 118.417 119.070 -0.296 0.000 2.290 112 H HA -0.181 4.373 4.556 -0.003 0.000 0.298 112 H C 1.864 177.070 175.328 -0.203 0.000 1.087 112 H CA 2.302 58.161 56.048 -0.314 0.000 1.291 112 H CB -0.550 29.018 29.762 -0.323 0.000 1.369 112 H HN 0.447 nan 8.280 nan 0.000 0.492 113 W N 0.592 121.616 121.300 -0.460 0.000 2.338 113 W HA -0.013 4.646 4.660 -0.002 0.000 0.304 113 W C 2.813 179.088 176.519 -0.407 0.000 1.212 113 W CA 1.256 58.192 57.345 -0.683 0.000 1.264 113 W CB -1.348 27.229 29.460 -1.473 0.000 1.142 113 W HN 0.447 nan 8.180 nan 0.000 0.512 114 G N 0.040 108.861 108.800 0.035 0.000 2.422 114 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.218 114 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.218 114 G C 1.730 176.642 174.900 0.020 0.000 1.146 114 G CA 1.500 46.713 45.100 0.189 0.000 0.769 114 G HN 0.238 nan 8.290 nan 0.000 0.547 115 S N 0.092 115.693 115.700 -0.166 0.000 2.368 115 S HA -0.147 4.320 4.470 -0.004 0.000 0.225 115 S C 2.497 177.044 174.600 -0.088 0.000 1.030 115 S CA 1.651 59.747 58.200 -0.174 0.000 0.999 115 S CB -0.347 62.678 63.200 -0.291 0.000 0.844 115 S HN 0.563 nan 8.310 nan 0.000 0.459 116 V N -0.915 118.923 119.914 -0.127 0.000 3.541 116 V HA 0.278 4.395 4.120 -0.004 0.000 0.267 116 V C 0.069 176.206 176.094 0.072 0.000 1.213 116 V CA 0.555 62.826 62.300 -0.049 0.000 1.149 116 V CB -0.171 31.582 31.823 -0.118 0.000 0.822 116 V HN 0.221 nan 8.190 nan 0.000 0.462 117 D N -0.052 120.438 120.400 0.150 0.000 2.336 117 D HA 0.283 4.921 4.640 -0.004 0.000 0.248 117 D C 1.053 177.525 176.300 0.287 0.000 1.326 117 D CA 0.481 54.657 54.000 0.293 0.000 0.973 117 D CB 1.750 42.865 40.800 0.525 0.000 1.255 117 D HN 0.031 nan 8.370 nan 0.000 0.558 118 S N 2.460 118.282 115.700 0.202 0.000 2.392 118 S HA -0.279 4.189 4.470 -0.004 0.000 0.232 118 S C 1.688 176.384 174.600 0.159 0.000 1.041 118 S CA 1.468 59.759 58.200 0.152 0.000 1.026 118 S CB -0.332 62.935 63.200 0.112 0.000 0.845 118 S HN 0.685 nan 8.310 nan 0.000 0.465 119 H N -0.793 118.342 119.070 0.109 0.000 2.326 119 H HA -0.102 4.451 4.556 -0.004 0.000 0.301 119 H C 2.063 177.459 175.328 0.112 0.000 1.081 119 H CA 1.762 57.833 56.048 0.039 0.000 1.334 119 H CB -0.628 29.046 29.762 -0.147 0.000 1.385 119 H HN 0.591 nan 8.280 nan 0.000 0.504 120 F N 1.850 121.882 119.950 0.138 0.000 2.126 120 F HA -0.236 4.289 4.527 -0.004 0.000 0.299 120 F C 2.935 178.704 175.800 -0.050 0.000 1.096 120 F CA 1.975 60.002 58.000 0.045 0.000 1.255 120 F CB -0.347 38.723 39.000 0.117 0.000 0.997 120 F HN 0.210 nan 8.300 nan 0.000 0.479 121 Q N 0.270 120.187 119.800 0.195 0.000 2.045 121 Q HA -0.280 4.058 4.340 -0.004 0.000 0.206 121 Q C 2.409 178.380 176.000 -0.048 0.000 0.991 121 Q CA 2.682 58.554 55.803 0.116 0.000 0.851 121 Q CB -0.435 28.381 28.738 0.131 0.000 0.911 121 Q HN 0.650 nan 8.270 nan 0.000 0.418 122 E N -0.262 119.877 120.200 -0.102 0.000 2.012 122 E HA -0.184 4.163 4.350 -0.004 0.000 0.197 122 E C 1.944 178.442 176.600 -0.170 0.000 1.007 122 E CA 1.787 58.112 56.400 -0.124 0.000 0.816 122 E CB -1.315 28.298 29.700 -0.144 0.000 0.762 122 E HN 0.299 nan 8.360 nan 0.000 0.451 123 V N 1.314 121.027 119.914 -0.335 0.000 2.252 123 V HA -0.224 3.893 4.120 -0.004 0.000 0.249 123 V C 2.974 178.964 176.094 -0.173 0.000 1.056 123 V CA 2.344 64.474 62.300 -0.283 0.000 1.022 123 V CB -1.112 30.428 31.823 -0.472 0.000 0.641 123 V HN 0.729 nan 8.190 nan 0.000 0.445 124 A N -0.546 122.019 122.820 -0.425 0.000 1.903 124 A HA -0.366 3.951 4.320 -0.004 0.000 0.219 124 A C 2.418 180.062 177.584 0.099 0.000 1.191 124 A CA 3.351 55.225 52.037 -0.270 0.000 0.638 124 A CB -1.107 17.619 19.000 -0.458 0.000 0.823 124 A HN 0.715 nan 8.150 nan 0.000 0.451 125 Q N -0.105 119.726 119.800 0.051 0.000 2.133 125 Q HA -0.299 4.038 4.340 -0.004 0.000 0.208 125 Q C 1.966 177.983 176.000 0.027 0.000 0.991 125 Q CA 2.497 58.336 55.803 0.060 0.000 0.867 125 Q CB -1.001 27.753 28.738 0.027 0.000 0.911 125 Q HN 0.898 nan 8.270 nan 0.000 0.417 126 K N -1.799 118.621 120.400 0.034 0.000 2.365 126 K HA 0.218 4.535 4.320 -0.004 0.000 0.197 126 K C -0.391 175.959 176.600 -0.417 0.000 1.042 126 K CA 0.316 56.516 56.287 -0.144 0.000 0.987 126 K CB 0.443 32.889 32.500 -0.090 0.000 0.779 126 K HN 0.452 nan 8.250 nan 0.000 0.484 127 F N 1.658 121.610 119.950 0.004 0.000 2.622 127 F HA 0.237 4.761 4.527 -0.005 0.000 0.338 127 F C 0.448 176.332 175.800 0.140 0.000 1.334 127 F CA -0.784 57.237 58.000 0.036 0.000 1.179 127 F CB 0.408 39.406 39.000 -0.003 0.000 1.471 127 F HN -0.116 nan 8.300 nan 0.000 0.576 128 Q N -0.129 119.755 119.800 0.140 0.000 2.317 128 Q HA 0.592 4.930 4.340 -0.004 0.000 0.229 128 Q C 1.228 177.219 176.000 -0.015 0.000 0.984 128 Q CA -0.256 55.553 55.803 0.009 0.000 0.911 128 Q CB 0.796 29.458 28.738 -0.127 0.000 1.217 128 Q HN 1.295 nan 8.270 nan 0.000 0.501 129 G N -1.214 107.501 108.800 -0.141 0.000 2.148 129 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.254 129 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.254 129 G C 0.138 175.070 174.900 0.054 0.000 0.981 129 G CA 0.224 45.286 45.100 -0.062 0.000 0.670 129 G HN 1.463 nan 8.290 nan 0.000 0.528 130 V N 1.881 121.920 119.914 0.208 0.000 2.368 130 V HA 0.640 4.757 4.120 -0.004 0.000 0.266 130 V C 0.795 177.028 176.094 0.231 0.000 1.045 130 V CA 0.330 62.743 62.300 0.189 0.000 0.899 130 V CB 0.640 32.594 31.823 0.219 0.000 1.006 130 V HN 0.765 nan 8.190 nan 0.000 0.470 131 R N 4.853 125.393 120.500 0.066 0.000 2.905 131 R HA 0.736 5.074 4.340 -0.004 0.000 0.260 131 R C -1.570 174.486 176.300 -0.408 0.000 1.086 131 R CA -1.077 55.010 56.100 -0.021 0.000 0.978 131 R CB 1.259 31.620 30.300 0.101 0.000 1.215 131 R HN 0.320 nan 8.270 nan 0.000 0.480 132 L N 2.049 122.658 121.223 -1.023 0.000 2.289 132 L HA 0.360 4.698 4.340 -0.004 0.000 0.285 132 L C -0.454 175.995 176.870 -0.702 0.000 1.049 132 L CA -0.928 53.308 54.840 -1.008 0.000 0.804 132 L CB 1.300 42.426 42.059 -1.555 0.000 1.195 132 L HN 0.532 nan 8.230 nan 0.000 0.428 133 L N 3.433 124.301 121.223 -0.592 0.000 2.397 133 L HA 0.313 4.650 4.340 -0.004 0.000 0.271 133 L C 1.001 177.545 176.870 -0.543 0.000 1.148 133 L CA 0.238 54.641 54.840 -0.729 0.000 0.825 133 L CB 0.658 42.206 42.059 -0.852 0.000 1.117 133 L HN 0.726 nan 8.230 nan 0.000 0.456 134 R N 3.923 124.118 120.500 -0.508 0.000 2.287 134 R HA 0.440 4.777 4.340 -0.004 0.000 0.327 134 R C -0.049 176.166 176.300 -0.142 0.000 1.109 134 R CA -0.489 55.475 56.100 -0.227 0.000 1.013 134 R CB -0.760 29.482 30.300 -0.095 0.000 1.126 134 R HN 0.740 nan 8.270 nan 0.000 0.503 135 Q N 0.602 120.345 119.800 -0.095 0.000 2.260 135 Q HA 0.215 4.553 4.340 -0.004 0.000 0.238 135 Q C -0.752 175.271 176.000 0.038 0.000 0.948 135 Q CA -0.798 55.025 55.803 0.033 0.000 0.895 135 Q CB 1.297 30.053 28.738 0.030 0.000 1.218 135 Q HN 0.771 nan 8.270 nan 0.000 0.470 136 D N 0.874 121.307 120.400 0.054 0.000 2.390 136 D HA 0.042 4.680 4.640 -0.004 0.000 0.249 136 D C -1.835 174.453 176.300 -0.019 0.000 1.144 136 D CA -1.495 52.518 54.000 0.020 0.000 0.880 136 D CB 1.064 41.876 40.800 0.020 0.000 1.182 136 D HN 0.132 nan 8.370 nan 0.000 0.451 137 P HA -0.215 nan 4.420 nan 0.000 0.215 137 P C 1.369 178.650 177.300 -0.032 0.000 1.163 137 P CA 0.928 64.008 63.100 -0.033 0.000 0.894 137 P CB 0.119 31.799 31.700 -0.033 0.000 0.791 138 I N -0.333 120.245 120.570 0.014 0.000 2.113 138 I HA -0.219 3.949 4.170 -0.004 0.000 0.238 138 I C 2.467 178.551 176.117 -0.054 0.000 1.070 138 I CA 1.749 63.114 61.300 0.110 0.000 1.332 138 I CB -1.640 36.501 38.000 0.234 0.000 1.044 138 I HN 0.130 nan 8.210 nan 0.000 0.402 139 E N 0.269 120.186 120.200 -0.471 0.000 2.085 139 E HA -0.282 4.066 4.350 -0.004 0.000 0.194 139 E C 2.498 178.780 176.600 -0.530 0.000 0.994 139 E CA 1.920 57.510 56.400 -1.351 0.000 0.801 139 E CB -0.179 28.907 29.700 -1.023 0.000 0.743 139 E HN 0.491 nan 8.360 nan 0.000 0.453 140 C N -0.004 119.191 119.300 -0.175 0.000 2.446 140 C HA -0.055 4.403 4.460 -0.004 0.000 0.277 140 C C 2.595 177.669 174.990 0.140 0.000 1.275 140 C CA 0.772 59.837 59.018 0.078 0.000 1.727 140 C CB -1.184 26.617 27.740 0.100 0.000 2.010 140 C HN 0.672 nan 8.230 nan 0.000 0.486 141 L N 0.363 121.571 121.223 -0.025 0.000 1.970 141 L HA -0.028 4.310 4.340 -0.004 0.000 0.212 141 L C 2.058 178.826 176.870 -0.170 0.000 1.071 141 L CA 2.384 57.130 54.840 -0.157 0.000 0.751 141 L CB -1.231 40.597 42.059 -0.386 0.000 0.889 141 L HN 0.364 nan 8.230 nan 0.000 0.432 142 F N -0.679 119.346 119.950 0.126 0.000 2.259 142 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 142 F C 2.531 178.422 175.800 0.152 0.000 1.088 142 F CA 1.170 59.285 58.000 0.192 0.000 1.358 142 F CB -0.760 38.442 39.000 0.337 0.000 1.040 142 F HN 0.041 nan 8.300 nan 0.000 0.505 143 S N 0.011 115.852 115.700 0.236 0.000 2.356 143 S HA -0.177 4.290 4.470 -0.004 0.000 0.223 143 S C 1.787 176.266 174.600 -0.202 0.000 1.032 143 S CA 1.354 59.550 58.200 -0.008 0.000 1.005 143 S CB -0.654 62.505 63.200 -0.069 0.000 0.867 143 S HN 0.281 nan 8.310 nan 0.000 0.449 144 F N 0.954 120.947 119.950 0.072 0.000 2.456 144 F HA 0.187 4.712 4.527 -0.004 0.000 0.298 144 F C 1.917 177.732 175.800 0.025 0.000 1.104 144 F CA 0.291 58.322 58.000 0.051 0.000 1.435 144 F CB -0.269 38.763 39.000 0.053 0.000 1.078 144 F HN 0.143 nan 8.300 nan 0.000 0.546 145 I N -1.088 119.583 120.570 0.169 0.000 2.454 145 I HA -0.317 3.851 4.170 -0.004 0.000 0.254 145 I C 1.850 178.057 176.117 0.151 0.000 1.156 145 I CA 0.819 62.205 61.300 0.144 0.000 1.433 145 I CB -0.279 37.807 38.000 0.143 0.000 1.082 145 I HN 0.228 nan 8.210 nan 0.000 0.432 146 C N 0.107 119.449 119.300 0.071 0.000 2.481 146 C HA -0.041 4.417 4.460 -0.004 0.000 0.275 146 C C 3.004 177.955 174.990 -0.066 0.000 1.419 146 C CA 0.965 59.968 59.018 -0.025 0.000 1.773 146 C CB -1.151 26.521 27.740 -0.113 0.000 1.862 146 C HN 0.625 nan 8.230 nan 0.000 0.530 147 S N 1.292 116.980 115.700 -0.020 0.000 2.489 147 S HA -0.043 4.425 4.470 -0.004 0.000 0.228 147 S C 0.939 175.622 174.600 0.139 0.000 0.995 147 S CA 0.630 58.858 58.200 0.046 0.000 0.934 147 S CB -0.656 62.673 63.200 0.215 0.000 0.771 147 S HN 0.676 nan 8.310 nan 0.000 0.522 148 S N 2.564 118.361 115.700 0.163 0.000 2.544 148 S HA 0.129 4.597 4.470 -0.004 0.000 0.290 148 S C 0.333 175.053 174.600 0.199 0.000 1.276 148 S CA 0.017 58.333 58.200 0.193 0.000 1.075 148 S CB -0.446 62.893 63.200 0.231 0.000 0.849 148 S HN 0.649 nan 8.310 nan 0.000 0.494 149 N N 1.463 120.275 118.700 0.188 0.000 2.705 149 N HA -0.258 4.479 4.740 -0.004 0.000 0.255 149 N C -0.913 174.688 175.510 0.150 0.000 1.008 149 N CA 1.313 54.471 53.050 0.179 0.000 0.742 149 N CB -1.627 36.998 38.487 0.231 0.000 0.906 149 N HN 0.979 nan 8.380 nan 0.000 0.541 150 N N -0.103 118.676 118.700 0.132 0.000 2.859 150 N HA 0.327 5.064 4.740 -0.004 0.000 0.250 150 N C -1.613 173.969 175.510 0.119 0.000 1.341 150 N CA -0.622 52.485 53.050 0.095 0.000 0.881 150 N CB 0.723 39.235 38.487 0.042 0.000 1.516 150 N HN 0.324 nan 8.380 nan 0.000 0.503 151 N N 1.636 120.400 118.700 0.106 0.000 2.495 151 N HA 0.270 5.008 4.740 -0.004 0.000 0.280 151 N C 0.989 176.590 175.510 0.151 0.000 1.168 151 N CA -0.445 52.689 53.050 0.139 0.000 0.978 151 N CB 1.280 39.840 38.487 0.121 0.000 1.191 151 N HN 0.611 nan 8.380 nan 0.000 0.497 152 I N 0.398 121.098 120.570 0.217 0.000 2.335 152 I HA -0.304 3.863 4.170 -0.004 0.000 0.251 152 I C 2.342 178.600 176.117 0.236 0.000 1.129 152 I CA 1.504 62.983 61.300 0.300 0.000 1.402 152 I CB -0.355 37.830 38.000 0.309 0.000 1.069 152 I HN 0.737 nan 8.210 nan 0.000 0.424 153 A N 0.471 123.388 122.820 0.162 0.000 1.873 153 A HA -0.176 4.141 4.320 -0.004 0.000 0.215 153 A C 2.479 180.115 177.584 0.086 0.000 1.186 153 A CA 1.173 53.287 52.037 0.127 0.000 0.616 153 A CB -0.469 18.591 19.000 0.101 0.000 0.823 153 A HN 0.228 nan 8.150 nan 0.000 0.442 154 R N -0.406 120.128 120.500 0.056 0.000 2.062 154 R HA -0.069 4.269 4.340 -0.004 0.000 0.231 154 R C 2.095 178.378 176.300 -0.030 0.000 1.136 154 R CA 1.612 57.719 56.100 0.013 0.000 0.948 154 R CB -0.642 29.659 30.300 0.003 0.000 0.845 154 R HN 0.613 nan 8.270 nan 0.000 0.430 155 I N 0.389 120.920 120.570 -0.065 0.000 2.143 155 I HA -0.373 3.795 4.170 -0.004 0.000 0.245 155 I C 2.192 178.169 176.117 -0.233 0.000 1.068 155 I CA 1.930 63.083 61.300 -0.245 0.000 1.326 155 I CB -0.625 37.101 38.000 -0.457 0.000 1.028 155 I HN 0.241 nan 8.210 nan 0.000 0.412 156 T N 0.344 114.890 114.554 -0.014 0.000 2.684 156 T HA -0.142 4.206 4.350 -0.004 0.000 0.267 156 T C 1.898 176.625 174.700 0.045 0.000 1.036 156 T CA 1.550 63.721 62.100 0.117 0.000 1.148 156 T CB -0.812 68.194 68.868 0.231 0.000 0.863 156 T HN 0.622 nan 8.240 nan 0.000 0.436 157 G N 1.052 109.863 108.800 0.019 0.000 2.404 157 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.215 157 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.215 157 G C 1.573 176.451 174.900 -0.036 0.000 1.174 157 G CA 0.761 45.859 45.100 -0.003 0.000 0.780 157 G HN 0.383 nan 8.290 nan 0.000 0.537 158 M N 0.017 119.581 119.600 -0.061 0.000 2.082 158 M HA -0.140 4.338 4.480 -0.004 0.000 0.258 158 M C 2.697 178.949 176.300 -0.080 0.000 1.071 158 M CA 1.436 56.688 55.300 -0.080 0.000 1.103 158 M CB -0.599 31.938 32.600 -0.105 0.000 1.307 158 M HN 0.095 nan 8.290 nan 0.000 0.409 159 V N 0.047 119.912 119.914 -0.082 0.000 2.453 159 V HA -0.292 3.825 4.120 -0.004 0.000 0.252 159 V C 2.133 178.208 176.094 -0.032 0.000 1.068 159 V CA 2.090 64.369 62.300 -0.035 0.000 1.070 159 V CB -0.805 31.025 31.823 0.012 0.000 0.664 159 V HN 0.491 nan 8.190 nan 0.000 0.461 160 E N -0.054 120.131 120.200 -0.024 0.000 2.015 160 E HA -0.192 4.155 4.350 -0.004 0.000 0.191 160 E C 2.535 179.077 176.600 -0.097 0.000 0.991 160 E CA 1.149 57.527 56.400 -0.037 0.000 0.802 160 E CB -0.083 29.605 29.700 -0.020 0.000 0.759 160 E HN 0.498 nan 8.360 nan 0.000 0.447 161 R N 0.263 120.703 120.500 -0.100 0.000 2.105 161 R HA -0.163 4.174 4.340 -0.004 0.000 0.239 161 R C 2.621 178.811 176.300 -0.182 0.000 1.135 161 R CA 1.116 57.134 56.100 -0.137 0.000 0.967 161 R CB -0.453 29.785 30.300 -0.104 0.000 0.861 161 R HN 0.256 nan 8.270 nan 0.000 0.442 162 L N 0.210 121.344 121.223 -0.149 0.000 2.046 162 L HA -0.200 4.137 4.340 -0.004 0.000 0.208 162 L C 2.109 178.858 176.870 -0.201 0.000 1.077 162 L CA 1.589 56.346 54.840 -0.138 0.000 0.747 162 L CB -0.175 41.790 42.059 -0.155 0.000 0.896 162 L HN 0.193 nan 8.230 nan 0.000 0.432 163 C N -0.492 118.654 119.300 -0.257 0.000 2.450 163 C HA -0.063 4.394 4.460 -0.004 0.000 0.279 163 C C 3.221 177.978 174.990 -0.388 0.000 1.335 163 C CA 1.001 59.852 59.018 -0.278 0.000 1.749 163 C CB -1.038 26.610 27.740 -0.154 0.000 1.963 163 C HN 0.729 nan 8.230 nan 0.000 0.501 164 Q N 0.358 119.864 119.800 -0.490 0.000 2.079 164 Q HA 0.035 4.373 4.340 -0.004 0.000 0.200 164 Q C 2.222 177.760 176.000 -0.769 0.000 0.974 164 Q CA 1.941 57.191 55.803 -0.922 0.000 0.840 164 Q CB -0.884 27.562 28.738 -0.487 0.000 0.898 164 Q HN 0.745 nan 8.270 nan 0.000 0.430 165 A N -1.186 121.288 122.820 -0.577 0.000 1.968 165 A HA 0.268 4.585 4.320 -0.004 0.000 0.217 165 A C 1.687 178.683 177.584 -0.980 0.000 1.169 165 A CA 1.417 52.986 52.037 -0.779 0.000 0.638 165 A CB -0.100 18.282 19.000 -1.031 0.000 0.812 165 A HN 0.629 nan 8.150 nan 0.000 0.446 166 F N -1.245 118.519 119.950 -0.310 0.000 2.767 166 F HA 0.332 4.856 4.527 -0.004 0.000 0.323 166 F C 1.344 177.035 175.800 -0.182 0.000 1.091 166 F CA -0.136 57.726 58.000 -0.231 0.000 1.192 166 F CB 0.349 39.192 39.000 -0.262 0.000 1.056 166 F HN 0.211 nan 8.300 nan 0.000 0.571 167 G N 0.732 109.495 108.800 -0.062 0.000 2.437 167 G HA2 0.519 4.476 3.960 -0.004 0.000 0.319 167 G HA3 0.519 4.476 3.960 -0.004 0.000 0.319 167 G C -2.795 172.199 174.900 0.157 0.000 1.158 167 G CA -1.586 43.528 45.100 0.023 0.000 0.899 167 G HN -0.236 nan 8.290 nan 0.000 0.502 168 P HA 0.143 nan 4.420 nan 0.000 0.268 168 P C -0.079 177.284 177.300 0.106 0.000 1.205 168 P CA -0.271 62.899 63.100 0.117 0.000 0.771 168 P CB 0.606 32.348 31.700 0.070 0.000 0.858 169 R N 3.566 124.070 120.500 0.007 0.000 2.347 169 R HA 0.195 4.532 4.340 -0.004 0.000 0.304 169 R C 0.360 176.548 176.300 -0.187 0.000 1.072 169 R CA -0.047 55.883 56.100 -0.284 0.000 0.980 169 R CB -0.064 30.136 30.300 -0.167 0.000 0.986 169 R HN 0.495 nan 8.270 nan 0.000 0.448 170 L N 4.467 125.558 121.223 -0.221 0.000 2.562 170 L HA 0.339 4.676 4.340 -0.004 0.000 0.188 170 L C 0.424 177.231 176.870 -0.104 0.000 1.342 170 L CA -0.210 54.566 54.840 -0.108 0.000 1.104 170 L CB -0.190 41.834 42.059 -0.060 0.000 1.257 170 L HN 0.617 nan 8.230 nan 0.000 0.632 171 I N -3.122 117.395 120.570 -0.089 0.000 3.174 171 I HA 0.451 4.619 4.170 -0.004 0.000 0.313 171 I C -0.667 175.419 176.117 -0.052 0.000 1.155 171 I CA -0.638 60.607 61.300 -0.092 0.000 0.977 171 I CB 1.709 39.633 38.000 -0.125 0.000 1.248 171 I HN 0.156 nan 8.210 nan 0.000 0.453 172 Q N 1.870 121.624 119.800 -0.078 0.000 2.333 172 Q HA 0.683 5.020 4.340 -0.004 0.000 0.267 172 Q C -2.048 173.874 176.000 -0.131 0.000 1.012 172 Q CA -0.806 54.958 55.803 -0.064 0.000 0.824 172 Q CB 1.882 30.579 28.738 -0.068 0.000 1.290 172 Q HN 0.701 nan 8.270 nan 0.000 0.449 173 L N 4.555 125.686 121.223 -0.153 0.000 2.376 173 L HA 0.384 4.722 4.340 -0.004 0.000 0.275 173 L C 0.040 176.790 176.870 -0.201 0.000 0.987 173 L CA 0.345 54.973 54.840 -0.353 0.000 0.828 173 L CB 1.440 42.983 42.059 -0.860 0.000 1.249 173 L HN 0.887 nan 8.230 nan 0.000 0.409 174 D N 1.588 121.921 120.400 -0.112 0.000 3.608 174 D HA -0.289 4.349 4.640 -0.004 0.000 0.152 174 D C 0.273 176.569 176.300 -0.006 0.000 0.971 174 D CA 2.060 56.058 54.000 -0.003 0.000 1.072 174 D CB -0.066 40.800 40.800 0.109 0.000 0.507 174 D HN 0.836 nan 8.370 nan 0.000 0.520 175 D N 0.594 121.007 120.400 0.021 0.000 2.388 175 D HA 0.239 4.877 4.640 -0.004 0.000 0.221 175 D C 0.113 176.400 176.300 -0.021 0.000 1.133 175 D CA -0.067 53.931 54.000 -0.004 0.000 0.831 175 D CB 0.014 40.813 40.800 -0.001 0.000 0.962 175 D HN 0.121 nan 8.370 nan 0.000 0.502 176 V N 0.683 120.586 119.914 -0.019 0.000 2.370 176 V HA 0.360 4.478 4.120 -0.004 0.000 0.283 176 V C 0.220 176.215 176.094 -0.164 0.000 1.023 176 V CA -0.498 61.734 62.300 -0.112 0.000 0.857 176 V CB 1.571 33.331 31.823 -0.105 0.000 0.985 176 V HN 0.051 nan 8.190 nan 0.000 0.443 177 T N 5.253 119.697 114.554 -0.182 0.000 2.749 177 T HA 0.552 4.900 4.350 -0.004 0.000 0.287 177 T C -0.652 173.909 174.700 -0.231 0.000 0.970 177 T CA -0.090 61.925 62.100 -0.142 0.000 0.980 177 T CB 0.362 69.182 68.868 -0.080 0.000 0.924 177 T HN 0.401 nan 8.240 nan 0.000 0.456 178 Y N 2.460 122.655 120.300 -0.176 0.000 2.320 178 Y HA 0.379 4.926 4.550 -0.004 0.000 0.324 178 Y C 1.191 176.908 175.900 -0.305 0.000 1.190 178 Y CA -0.478 57.538 58.100 -0.139 0.000 1.215 178 Y CB 0.862 39.247 38.460 -0.124 0.000 1.221 178 Y HN 0.564 nan 8.280 nan 0.000 0.486 179 H N 0.211 119.331 119.070 0.083 0.000 2.690 179 H HA 0.410 4.964 4.556 -0.004 0.000 0.368 179 H C -0.053 175.311 175.328 0.061 0.000 1.150 179 H CA -0.875 55.194 56.048 0.035 0.000 1.174 179 H CB 1.997 31.741 29.762 -0.031 0.000 1.684 179 H HN 0.885 nan 8.280 nan 0.000 0.538 180 G N 0.856 109.751 108.800 0.158 0.000 2.537 180 G HA2 0.243 4.200 3.960 -0.004 0.000 0.273 180 G HA3 0.243 4.200 3.960 -0.004 0.000 0.273 180 G C -0.604 174.401 174.900 0.175 0.000 1.189 180 G CA -0.405 44.788 45.100 0.155 0.000 0.881 180 G HN 0.405 nan 8.290 nan 0.000 0.535 181 F N 1.423 121.424 119.950 0.084 0.000 2.518 181 F HA 0.333 4.858 4.527 -0.004 0.000 0.359 181 F C -1.437 174.402 175.800 0.064 0.000 1.118 181 F CA -1.299 56.748 58.000 0.077 0.000 1.287 181 F CB 0.767 39.821 39.000 0.089 0.000 1.132 181 F HN 0.186 nan 8.300 nan 0.000 0.587 182 P HA 0.038 nan 4.420 nan 0.000 0.267 182 P C -1.016 176.311 177.300 0.046 0.000 1.200 182 P CA -0.100 62.911 63.100 -0.147 0.000 0.772 182 P CB 0.535 32.036 31.700 -0.332 0.000 0.855 183 S N 2.084 117.806 115.700 0.037 0.000 2.655 183 S HA 0.169 4.637 4.470 -0.004 0.000 0.265 183 S C 1.052 175.658 174.600 0.011 0.000 1.240 183 S CA -0.469 57.774 58.200 0.072 0.000 0.986 183 S CB 0.154 63.393 63.200 0.065 0.000 0.985 183 S HN 0.198 nan 8.310 nan 0.000 0.562 184 L N 1.027 122.288 121.223 0.063 0.000 2.017 184 L HA -0.011 4.327 4.340 -0.004 0.000 0.208 184 L C 2.724 179.589 176.870 -0.008 0.000 1.073 184 L CA 1.883 56.755 54.840 0.052 0.000 0.745 184 L CB -1.720 40.419 42.059 0.133 0.000 0.894 184 L HN 0.789 nan 8.230 nan 0.000 0.432 185 Q N -0.753 119.055 119.800 0.013 0.000 2.061 185 Q HA -0.167 4.171 4.340 -0.004 0.000 0.204 185 Q C 2.319 178.298 176.000 -0.034 0.000 0.984 185 Q CA 2.122 57.926 55.803 0.002 0.000 0.846 185 Q CB -0.728 28.023 28.738 0.022 0.000 0.902 185 Q HN 0.563 nan 8.270 nan 0.000 0.421 186 A N 0.299 123.096 122.820 -0.039 0.000 1.865 186 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 186 A C 2.072 179.514 177.584 -0.236 0.000 1.191 186 A CA 1.504 53.508 52.037 -0.055 0.000 0.623 186 A CB -0.869 18.135 19.000 0.006 0.000 0.826 186 A HN 0.369 nan 8.150 nan 0.000 0.444 187 L N -0.986 120.037 121.223 -0.334 0.000 2.201 187 L HA -0.148 4.190 4.340 -0.004 0.000 0.212 187 L C 2.870 179.537 176.870 -0.339 0.000 1.105 187 L CA 0.852 55.381 54.840 -0.517 0.000 0.775 187 L CB -0.449 41.211 42.059 -0.665 0.000 0.913 187 L HN 0.461 nan 8.230 nan 0.000 0.440 188 A N 0.246 122.955 122.820 -0.186 0.000 2.119 188 A HA 0.145 4.463 4.320 -0.004 0.000 0.216 188 A C 1.541 179.076 177.584 -0.081 0.000 1.152 188 A CA 0.585 52.566 52.037 -0.094 0.000 0.708 188 A CB -0.850 18.130 19.000 -0.032 0.000 0.805 188 A HN 0.354 nan 8.150 nan 0.000 0.460 189 G N 0.831 109.572 108.800 -0.098 0.000 2.760 189 G HA2 0.298 4.256 3.960 -0.004 0.000 0.236 189 G HA3 0.298 4.256 3.960 -0.004 0.000 0.236 189 G C -2.247 172.638 174.900 -0.026 0.000 1.243 189 G CA -0.395 44.679 45.100 -0.043 0.000 0.850 189 G HN 0.297 nan 8.290 nan 0.000 0.595 190 P HA 0.190 nan 4.420 nan 0.000 0.276 190 P C -0.141 177.182 177.300 0.038 0.000 1.230 190 P CA 0.081 63.191 63.100 0.017 0.000 0.776 190 P CB 0.983 32.695 31.700 0.020 0.000 0.888 191 E N -0.166 120.052 120.200 0.030 0.000 3.496 191 E HA -0.166 4.181 4.350 -0.004 0.000 0.300 191 E C 0.983 177.638 176.600 0.091 0.000 0.877 191 E CA 0.174 56.604 56.400 0.050 0.000 1.050 191 E CB -1.779 27.952 29.700 0.051 0.000 1.532 191 E HN 0.201 nan 8.360 nan 0.000 0.447 192 V N 0.547 120.482 119.914 0.034 0.000 2.295 192 V HA -0.305 3.813 4.120 -0.004 0.000 0.246 192 V C 2.464 178.556 176.094 -0.003 0.000 1.049 192 V CA 2.578 64.856 62.300 -0.036 0.000 1.024 192 V CB -0.412 31.222 31.823 -0.316 0.000 0.648 192 V HN 0.388 nan 8.190 nan 0.000 0.447 193 E N 0.460 120.647 120.200 -0.022 0.000 2.049 193 E HA -0.291 4.056 4.350 -0.004 0.000 0.198 193 E C 2.227 178.849 176.600 0.037 0.000 1.007 193 E CA 1.737 58.133 56.400 -0.008 0.000 0.809 193 E CB -0.301 29.395 29.700 -0.008 0.000 0.749 193 E HN 0.539 nan 8.360 nan 0.000 0.450 194 A N 0.481 123.334 122.820 0.055 0.000 1.908 194 A HA -0.265 4.052 4.320 -0.004 0.000 0.218 194 A C 2.060 179.719 177.584 0.125 0.000 1.181 194 A CA 1.972 54.046 52.037 0.062 0.000 0.627 194 A CB -1.063 17.962 19.000 0.042 0.000 0.818 194 A HN 0.618 nan 8.150 nan 0.000 0.445 195 H N -0.707 118.398 119.070 0.059 0.000 2.357 195 H HA 0.002 4.555 4.556 -0.004 0.000 0.301 195 H C 1.936 177.313 175.328 0.081 0.000 1.082 195 H CA 1.172 57.275 56.048 0.091 0.000 1.342 195 H CB -0.063 29.831 29.762 0.220 0.000 1.389 195 H HN 0.416 nan 8.280 nan 0.000 0.511 196 L N 0.121 121.446 121.223 0.170 0.000 2.083 196 L HA -0.176 4.161 4.340 -0.004 0.000 0.209 196 L C 2.771 179.656 176.870 0.025 0.000 1.083 196 L CA 0.700 55.567 54.840 0.044 0.000 0.752 196 L CB -0.312 41.733 42.059 -0.024 0.000 0.899 196 L HN 0.268 nan 8.230 nan 0.000 0.433 197 R N 0.739 121.258 120.500 0.032 0.000 2.091 197 R HA -0.147 4.190 4.340 -0.004 0.000 0.238 197 R C 2.128 178.440 176.300 0.020 0.000 1.136 197 R CA 1.330 57.435 56.100 0.008 0.000 0.959 197 R CB -0.379 29.927 30.300 0.010 0.000 0.856 197 R HN 0.392 nan 8.270 nan 0.000 0.437 198 K N 0.321 120.756 120.400 0.058 0.000 2.283 198 K HA 0.002 4.320 4.320 -0.004 0.000 0.202 198 K C 1.670 178.298 176.600 0.046 0.000 1.048 198 K CA 0.628 56.947 56.287 0.054 0.000 0.948 198 K CB 0.061 32.606 32.500 0.075 0.000 0.742 198 K HN 0.156 nan 8.250 nan 0.000 0.458 199 L N -0.109 121.141 121.223 0.044 0.000 2.611 199 L HA 0.139 4.476 4.340 -0.004 0.000 0.229 199 L C 0.771 177.626 176.870 -0.025 0.000 1.137 199 L CA 0.022 54.862 54.840 0.000 0.000 0.901 199 L CB 0.166 42.205 42.059 -0.034 0.000 1.098 199 L HN 0.309 nan 8.230 nan 0.000 0.456 200 G N 0.388 109.174 108.800 -0.023 0.000 2.182 200 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.248 200 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.248 200 G C 0.654 175.512 174.900 -0.071 0.000 1.042 200 G CA 0.000 45.076 45.100 -0.041 0.000 0.775 200 G HN 0.292 nan 8.290 nan 0.000 0.501 201 L N -0.104 121.068 121.223 -0.085 0.000 2.554 201 L HA 0.271 4.609 4.340 -0.004 0.000 0.226 201 L C 2.114 178.858 176.870 -0.211 0.000 1.137 201 L CA 0.914 55.676 54.840 -0.130 0.000 0.863 201 L CB -1.197 40.797 42.059 -0.108 0.000 0.985 201 L HN 1.085 nan 8.230 nan 0.000 0.451 202 G N 1.184 109.884 108.800 -0.168 0.000 2.575 202 G HA2 -0.418 3.539 3.960 -0.004 0.000 0.267 202 G HA3 -0.418 3.539 3.960 -0.004 0.000 0.267 202 G C 0.458 175.214 174.900 -0.241 0.000 1.264 202 G CA 0.629 45.609 45.100 -0.200 0.000 0.935 202 G HN 0.438 nan 8.290 nan 0.000 0.568 203 Y N 0.321 120.547 120.300 -0.123 0.000 2.556 203 Y HA 0.071 4.619 4.550 -0.004 0.000 0.290 203 Y C 2.647 178.282 175.900 -0.441 0.000 1.149 203 Y CA 1.716 59.675 58.100 -0.234 0.000 1.329 203 Y CB -0.504 37.832 38.460 -0.206 0.000 0.975 203 Y HN 0.457 nan 8.280 nan 0.000 0.561 204 R N 0.687 120.814 120.500 -0.620 0.000 2.236 204 R HA 0.092 4.430 4.340 -0.004 0.000 0.208 204 R C 2.483 178.674 176.300 -0.181 0.000 1.036 204 R CA 0.630 56.502 56.100 -0.380 0.000 1.001 204 R CB -0.298 29.867 30.300 -0.224 0.000 0.896 204 R HN 0.510 nan 8.270 nan 0.000 0.464 205 A N 1.645 124.359 122.820 -0.177 0.000 1.917 205 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 205 A C 2.136 179.686 177.584 -0.056 0.000 1.182 205 A CA 1.533 53.517 52.037 -0.090 0.000 0.633 205 A CB -0.476 18.479 19.000 -0.074 0.000 0.819 205 A HN 0.248 nan 8.150 nan 0.000 0.448 206 R N -1.956 118.484 120.500 -0.100 0.000 2.096 206 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 206 R C 1.856 178.216 176.300 0.099 0.000 1.127 206 R CA 1.639 57.718 56.100 -0.034 0.000 0.968 206 R CB -0.367 29.893 30.300 -0.068 0.000 0.861 206 R HN 0.570 nan 8.270 nan 0.000 0.440 207 Y N 0.009 120.367 120.300 0.097 0.000 2.181 207 Y HA -0.162 4.385 4.550 -0.004 0.000 0.288 207 Y C 2.360 178.350 175.900 0.151 0.000 1.146 207 Y CA 0.649 58.817 58.100 0.115 0.000 1.164 207 Y CB -0.845 37.690 38.460 0.126 0.000 0.982 207 Y HN -0.131 nan 8.280 nan 0.000 0.515 208 V N -0.909 119.192 119.914 0.311 0.000 2.261 208 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 208 V C 2.584 178.796 176.094 0.196 0.000 1.047 208 V CA 2.112 64.603 62.300 0.319 0.000 1.015 208 V CB -1.174 30.720 31.823 0.118 0.000 0.642 208 V HN 0.425 nan 8.190 nan 0.000 0.446 209 S N -0.145 115.592 115.700 0.061 0.000 2.353 209 S HA -0.215 4.252 4.470 -0.004 0.000 0.222 209 S C 2.155 176.802 174.600 0.077 0.000 1.035 209 S CA 1.813 60.015 58.200 0.004 0.000 1.025 209 S CB -0.466 62.721 63.200 -0.021 0.000 0.902 209 S HN 0.617 nan 8.310 nan 0.000 0.440 210 A N 0.561 123.454 122.820 0.120 0.000 1.908 210 A HA -0.053 4.264 4.320 -0.004 0.000 0.218 210 A C 2.450 180.117 177.584 0.137 0.000 1.181 210 A CA 2.246 54.356 52.037 0.121 0.000 0.627 210 A CB -1.177 17.914 19.000 0.152 0.000 0.818 210 A HN 0.577 nan 8.150 nan 0.000 0.445 211 S N -0.549 115.277 115.700 0.210 0.000 2.406 211 S HA 0.076 4.543 4.470 -0.004 0.000 0.228 211 S C 2.258 177.030 174.600 0.288 0.000 1.020 211 S CA 0.933 59.258 58.200 0.207 0.000 0.965 211 S CB -0.355 62.949 63.200 0.174 0.000 0.798 211 S HN 0.780 nan 8.310 nan 0.000 0.488 212 A N 2.107 125.147 122.820 0.366 0.000 1.877 212 A HA -0.109 4.208 4.320 -0.004 0.000 0.216 212 A C 2.146 179.814 177.584 0.141 0.000 1.186 212 A CA 1.283 53.493 52.037 0.288 0.000 0.620 212 A CB -0.457 18.568 19.000 0.042 0.000 0.822 212 A HN 0.404 nan 8.150 nan 0.000 0.443 213 R N -0.566 119.983 120.500 0.082 0.000 2.073 213 R HA -0.066 4.271 4.340 -0.004 0.000 0.234 213 R C 2.529 178.842 176.300 0.021 0.000 1.134 213 R CA 1.191 57.314 56.100 0.039 0.000 0.952 213 R CB -0.523 29.791 30.300 0.024 0.000 0.850 213 R HN 0.512 nan 8.270 nan 0.000 0.433 214 A N 1.415 124.247 122.820 0.021 0.000 1.892 214 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 214 A C 2.174 179.700 177.584 -0.097 0.000 1.188 214 A CA 1.447 53.459 52.037 -0.043 0.000 0.631 214 A CB -0.604 18.370 19.000 -0.043 0.000 0.822 214 A HN 0.208 nan 8.150 nan 0.000 0.447 215 I N -1.286 119.269 120.570 -0.025 0.000 2.179 215 I HA -0.221 3.946 4.170 -0.004 0.000 0.242 215 I C 2.357 178.475 176.117 0.003 0.000 1.088 215 I CA 1.056 62.347 61.300 -0.015 0.000 1.357 215 I CB -0.217 37.904 38.000 0.201 0.000 1.051 215 I HN 0.269 nan 8.210 nan 0.000 0.409 216 L N 0.282 121.530 121.223 0.041 0.000 2.131 216 L HA -0.099 4.238 4.340 -0.004 0.000 0.206 216 L C 2.014 178.883 176.870 -0.001 0.000 1.087 216 L CA 1.826 56.688 54.840 0.036 0.000 0.767 216 L CB -0.514 41.574 42.059 0.049 0.000 0.917 216 L HN 0.223 nan 8.230 nan 0.000 0.441 217 E N -1.668 118.520 120.200 -0.021 0.000 2.498 217 E HA 0.052 4.400 4.350 -0.004 0.000 0.203 217 E C 0.913 177.476 176.600 -0.062 0.000 1.013 217 E CA 0.162 56.543 56.400 -0.031 0.000 0.927 217 E CB 0.490 30.179 29.700 -0.019 0.000 1.012 217 E HN 0.520 nan 8.360 nan 0.000 0.482 218 E N -0.267 119.867 120.200 -0.110 0.000 2.555 218 E HA 0.059 4.406 4.350 -0.004 0.000 0.209 218 E C 1.327 177.779 176.600 -0.247 0.000 0.847 218 E CA 0.067 56.377 56.400 -0.151 0.000 1.438 218 E CB 0.617 30.226 29.700 -0.152 0.000 1.420 218 E HN -0.050 nan 8.360 nan 0.000 0.755 219 Q N -0.324 119.264 119.800 -0.353 0.000 2.319 219 Q HA 0.195 4.533 4.340 -0.004 0.000 0.209 219 Q C 1.075 176.889 176.000 -0.311 0.000 0.884 219 Q CA 0.897 56.333 55.803 -0.612 0.000 0.938 219 Q CB 1.796 29.689 28.738 -1.407 0.000 1.098 219 Q HN 0.376 nan 8.270 nan 0.000 0.517 220 G N -0.152 108.582 108.800 -0.109 0.000 2.168 220 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.197 220 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.197 220 G C 0.573 175.530 174.900 0.095 0.000 0.997 220 G CA 0.081 45.193 45.100 0.021 0.000 0.658 220 G HN 0.743 nan 8.290 nan 0.000 0.513 221 G N -1.031 107.829 108.800 0.101 0.000 2.632 221 G HA2 0.054 4.011 3.960 -0.004 0.000 0.224 221 G HA3 0.054 4.011 3.960 -0.004 0.000 0.224 221 G C 0.781 175.816 174.900 0.224 0.000 1.341 221 G CA 0.169 45.356 45.100 0.144 0.000 0.880 221 G HN 1.419 nan 8.290 nan 0.000 0.566 222 L N 0.594 121.922 121.223 0.176 0.000 2.021 222 L HA 0.022 4.359 4.340 -0.004 0.000 0.215 222 L C 3.441 180.403 176.870 0.153 0.000 1.074 222 L CA 3.631 58.570 54.840 0.166 0.000 0.760 222 L CB -1.144 40.989 42.059 0.124 0.000 0.889 222 L HN 1.620 nan 8.230 nan 0.000 0.433 223 A N -1.510 121.395 122.820 0.142 0.000 1.948 223 A HA -0.324 3.994 4.320 -0.004 0.000 0.220 223 A C 2.130 179.802 177.584 0.148 0.000 1.177 223 A CA 1.957 54.066 52.037 0.120 0.000 0.636 223 A CB -1.522 17.544 19.000 0.110 0.000 0.815 223 A HN 0.769 nan 8.150 nan 0.000 0.449 224 W N -0.003 121.312 121.300 0.025 0.000 2.363 224 W HA -0.089 4.569 4.660 -0.003 0.000 0.296 224 W C 1.620 178.147 176.519 0.014 0.000 1.212 224 W CA 1.629 58.984 57.345 0.018 0.000 1.260 224 W CB -0.298 29.172 29.460 0.016 0.000 1.131 224 W HN 0.279 nan 8.180 nan 0.000 0.530 225 L N 0.944 122.100 121.223 -0.110 0.000 2.049 225 L HA -0.065 4.273 4.340 -0.004 0.000 0.203 225 L C 2.425 179.153 176.870 -0.236 0.000 1.074 225 L CA 2.061 56.687 54.840 -0.357 0.000 0.749 225 L CB -1.297 40.709 42.059 -0.088 0.000 0.907 225 L HN 0.037 nan 8.230 nan 0.000 0.439 226 Q N -0.869 118.880 119.800 -0.086 0.000 2.439 226 Q HA -0.206 4.131 4.340 -0.004 0.000 0.211 226 Q C 2.017 177.976 176.000 -0.068 0.000 0.978 226 Q CA 1.310 57.081 55.803 -0.054 0.000 0.897 226 Q CB -0.155 28.584 28.738 0.002 0.000 0.956 226 Q HN 0.806 nan 8.270 nan 0.000 0.483 227 Q N -0.087 119.651 119.800 -0.103 0.000 2.398 227 Q HA 0.012 4.349 4.340 -0.004 0.000 0.204 227 Q C 1.762 177.686 176.000 -0.127 0.000 0.932 227 Q CA 0.421 56.173 55.803 -0.084 0.000 0.916 227 Q CB -0.117 28.591 28.738 -0.050 0.000 1.024 227 Q HN 0.219 nan 8.270 nan 0.000 0.504 228 L N 0.635 121.729 121.223 -0.216 0.000 2.362 228 L HA 0.014 4.352 4.340 -0.004 0.000 0.219 228 L C 2.333 179.134 176.870 -0.115 0.000 1.134 228 L CA 1.319 56.036 54.840 -0.205 0.000 0.807 228 L CB -0.512 41.359 42.059 -0.315 0.000 0.927 228 L HN 0.414 nan 8.230 nan 0.000 0.447 229 R N -0.686 119.759 120.500 -0.091 0.000 2.148 229 R HA -0.124 4.214 4.340 -0.004 0.000 0.223 229 R C 1.686 177.965 176.300 -0.036 0.000 1.088 229 R CA 0.820 56.887 56.100 -0.055 0.000 0.985 229 R CB 0.043 30.318 30.300 -0.041 0.000 0.880 229 R HN 0.308 nan 8.270 nan 0.000 0.451 230 E N -0.168 120.011 120.200 -0.036 0.000 2.400 230 E HA 0.076 4.423 4.350 -0.004 0.000 0.195 230 E C 0.188 176.778 176.600 -0.017 0.000 1.012 230 E CA 0.093 56.481 56.400 -0.020 0.000 0.875 230 E CB 0.519 30.211 29.700 -0.014 0.000 0.859 230 E HN 0.083 nan 8.360 nan 0.000 0.498 231 S N -0.045 115.637 115.700 -0.029 0.000 2.625 231 S HA 0.235 4.703 4.470 -0.004 0.000 0.258 231 S C 0.309 174.909 174.600 0.001 0.000 1.256 231 S CA -0.384 57.805 58.200 -0.019 0.000 0.983 231 S CB 0.790 63.966 63.200 -0.041 0.000 1.032 231 S HN 0.262 nan 8.310 nan 0.000 0.572 232 S N -0.204 115.504 115.700 0.013 0.000 2.565 232 S HA 0.349 4.817 4.470 -0.004 0.000 0.290 232 S C 0.637 175.289 174.600 0.087 0.000 1.150 232 S CA -0.664 57.562 58.200 0.043 0.000 1.058 232 S CB 0.423 63.640 63.200 0.028 0.000 1.032 232 S HN 0.669 nan 8.310 nan 0.000 0.510 233 Y N 2.534 122.819 120.300 -0.026 0.000 2.062 233 Y HA -0.254 4.294 4.550 -0.004 0.000 0.276 233 Y C 1.806 177.715 175.900 0.014 0.000 1.189 233 Y CA 2.666 60.757 58.100 -0.014 0.000 1.130 233 Y CB -1.002 37.441 38.460 -0.027 0.000 0.959 233 Y HN 0.846 nan 8.280 nan 0.000 0.499 234 E N 0.266 120.354 120.200 -0.187 0.000 2.058 234 E HA -0.177 4.170 4.350 -0.004 0.000 0.194 234 E C 2.158 178.690 176.600 -0.114 0.000 0.997 234 E CA 1.641 57.876 56.400 -0.276 0.000 0.801 234 E CB -0.278 29.319 29.700 -0.171 0.000 0.746 234 E HN 0.495 nan 8.360 nan 0.000 0.450 235 E N 0.455 120.629 120.200 -0.043 0.000 2.007 235 E HA -0.185 4.163 4.350 -0.004 0.000 0.194 235 E C 2.167 178.763 176.600 -0.006 0.000 0.999 235 E CA 1.272 57.666 56.400 -0.012 0.000 0.811 235 E CB -0.757 28.941 29.700 -0.003 0.000 0.762 235 E HN 0.256 nan 8.360 nan 0.000 0.450 236 A N 1.993 124.807 122.820 -0.011 0.000 1.915 236 A HA -0.291 4.027 4.320 -0.004 0.000 0.220 236 A C 2.209 179.781 177.584 -0.021 0.000 1.198 236 A CA 2.250 54.264 52.037 -0.039 0.000 0.647 236 A CB -1.065 17.932 19.000 -0.006 0.000 0.825 236 A HN 0.399 nan 8.150 nan 0.000 0.456 237 H N 0.016 119.041 119.070 -0.076 0.000 2.387 237 H HA -0.107 4.446 4.556 -0.004 0.000 0.299 237 H C 2.077 177.364 175.328 -0.068 0.000 1.090 237 H CA 2.022 58.019 56.048 -0.085 0.000 1.332 237 H CB -0.143 29.489 29.762 -0.217 0.000 1.386 237 H HN 0.634 nan 8.280 nan 0.000 0.516 238 K N 0.249 120.712 120.400 0.105 0.000 2.057 238 K HA -0.070 4.248 4.320 -0.004 0.000 0.206 238 K C 2.343 178.984 176.600 0.067 0.000 1.050 238 K CA 1.046 57.386 56.287 0.089 0.000 0.935 238 K CB -0.107 32.425 32.500 0.055 0.000 0.715 238 K HN 0.213 nan 8.250 nan 0.000 0.439 239 A N 1.768 124.636 122.820 0.080 0.000 1.851 239 A HA -0.151 4.166 4.320 -0.004 0.000 0.216 239 A C 2.169 179.889 177.584 0.227 0.000 1.195 239 A CA 1.608 53.771 52.037 0.209 0.000 0.622 239 A CB -0.879 18.228 19.000 0.179 0.000 0.831 239 A HN 0.342 nan 8.150 nan 0.000 0.444 240 L N -0.547 120.696 121.223 0.033 0.000 2.051 240 L HA -0.315 4.022 4.340 -0.004 0.000 0.214 240 L C 2.642 179.505 176.870 -0.012 0.000 1.076 240 L CA 1.498 56.334 54.840 -0.008 0.000 0.758 240 L CB -0.882 41.073 42.059 -0.173 0.000 0.890 240 L HN 0.505 nan 8.230 nan 0.000 0.433 241 C N -0.203 119.056 119.300 -0.069 0.000 2.409 241 C HA -0.124 4.334 4.460 -0.004 0.000 0.288 241 C C 2.687 177.670 174.990 -0.012 0.000 1.395 241 C CA 0.318 59.300 59.018 -0.060 0.000 1.792 241 C CB -1.027 26.689 27.740 -0.040 0.000 1.847 241 C HN 0.441 nan 8.230 nan 0.000 0.534 242 I N 0.481 121.072 120.570 0.035 0.000 2.226 242 I HA -0.119 4.048 4.170 -0.004 0.000 0.245 242 I C 1.009 177.121 176.117 -0.007 0.000 1.100 242 I CA 0.880 62.191 61.300 0.018 0.000 1.374 242 I CB -0.355 37.661 38.000 0.027 0.000 1.057 242 I HN 0.224 nan 8.210 nan 0.000 0.413 243 L N 2.374 123.607 121.223 0.017 0.000 2.525 243 L HA 0.058 4.395 4.340 -0.004 0.000 0.278 243 L C -2.160 174.675 176.870 -0.058 0.000 1.218 243 L CA -1.581 53.255 54.840 -0.006 0.000 0.878 243 L CB -0.735 41.340 42.059 0.027 0.000 1.127 243 L HN -0.164 nan 8.230 nan 0.000 0.492 244 P HA 0.041 nan 4.420 nan 0.000 0.263 244 P C 0.774 177.869 177.300 -0.343 0.000 1.195 244 P CA 0.751 63.783 63.100 -0.114 0.000 0.762 244 P CB 0.833 32.569 31.700 0.059 0.000 0.799 245 G N 1.734 110.073 108.800 -0.769 0.000 2.176 245 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.253 245 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.253 245 G C -0.045 174.635 174.900 -0.367 0.000 0.979 245 G CA -0.171 44.286 45.100 -1.072 0.000 0.641 245 G HN 0.509 nan 8.290 nan 0.000 0.530 246 V N 1.436 121.208 119.914 -0.238 0.000 2.313 246 V HA 0.734 4.851 4.120 -0.004 0.000 0.278 246 V C 1.027 177.052 176.094 -0.115 0.000 1.017 246 V CA 0.089 62.307 62.300 -0.137 0.000 0.823 246 V CB 0.839 32.591 31.823 -0.117 0.000 1.010 246 V HN 0.672 nan 8.190 nan 0.000 0.443 247 G N 2.940 111.692 108.800 -0.080 0.000 2.828 247 G HA2 0.404 4.361 3.960 -0.004 0.000 0.244 247 G HA3 0.404 4.361 3.960 -0.004 0.000 0.244 247 G C 0.953 175.837 174.900 -0.026 0.000 1.365 247 G CA 0.386 45.462 45.100 -0.039 0.000 1.041 247 G HN 0.500 nan 8.290 nan 0.000 0.560 248 T N 0.225 114.821 114.554 0.069 0.000 2.684 248 T HA -0.127 4.221 4.350 -0.004 0.000 0.267 248 T C 2.242 177.044 174.700 0.170 0.000 1.036 248 T CA 1.376 63.602 62.100 0.209 0.000 1.148 248 T CB -0.149 68.845 68.868 0.210 0.000 0.863 248 T HN 0.352 nan 8.240 nan 0.000 0.436 249 K N 1.147 121.603 120.400 0.093 0.000 2.002 249 K HA -0.066 4.252 4.320 -0.004 0.000 0.209 249 K C 2.338 178.924 176.600 -0.023 0.000 1.048 249 K CA 1.230 57.550 56.287 0.055 0.000 0.930 249 K CB -0.839 31.704 32.500 0.072 0.000 0.714 249 K HN 0.251 nan 8.250 nan 0.000 0.438 250 V N 1.642 121.542 119.914 -0.025 0.000 2.287 250 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 250 V C 2.613 178.618 176.094 -0.148 0.000 1.053 250 V CA 2.022 64.285 62.300 -0.062 0.000 1.027 250 V CB -0.861 30.959 31.823 -0.005 0.000 0.646 250 V HN 0.463 nan 8.190 nan 0.000 0.447 251 A N -0.396 122.319 122.820 -0.174 0.000 1.908 251 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 251 A C 2.052 179.527 177.584 -0.182 0.000 1.181 251 A CA 2.128 53.984 52.037 -0.302 0.000 0.627 251 A CB -0.637 17.932 19.000 -0.718 0.000 0.818 251 A HN 0.545 nan 8.150 nan 0.000 0.445 252 D N -0.467 119.919 120.400 -0.024 0.000 2.117 252 D HA -0.122 4.516 4.640 -0.004 0.000 0.197 252 D C 2.106 178.321 176.300 -0.141 0.000 0.987 252 D CA 1.417 55.465 54.000 0.080 0.000 0.829 252 D CB -0.538 40.335 40.800 0.121 0.000 0.961 252 D HN 0.446 nan 8.370 nan 0.000 0.460 253 C N 0.670 119.783 119.300 -0.313 0.000 2.413 253 C HA -0.130 4.327 4.460 -0.004 0.000 0.276 253 C C 2.875 177.576 174.990 -0.481 0.000 1.236 253 C CA 0.202 58.858 59.018 -0.604 0.000 1.735 253 C CB -1.042 25.955 27.740 -1.238 0.000 2.031 253 C HN 0.356 nan 8.230 nan 0.000 0.474 254 I N -0.092 120.270 120.570 -0.347 0.000 2.226 254 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 254 I C 2.629 178.657 176.117 -0.149 0.000 1.100 254 I CA 1.401 62.585 61.300 -0.193 0.000 1.374 254 I CB -0.629 37.284 38.000 -0.145 0.000 1.057 254 I HN 0.405 nan 8.210 nan 0.000 0.413 255 C N 0.330 119.562 119.300 -0.114 0.000 2.413 255 C HA -0.164 4.294 4.460 -0.004 0.000 0.276 255 C C 2.784 177.703 174.990 -0.119 0.000 1.236 255 C CA 0.780 59.765 59.018 -0.054 0.000 1.735 255 C CB -0.881 26.924 27.740 0.107 0.000 2.031 255 C HN 0.515 nan 8.230 nan 0.000 0.474 256 L N 0.226 121.347 121.223 -0.171 0.000 2.056 256 L HA -0.012 4.326 4.340 -0.004 0.000 0.207 256 L C 2.134 178.887 176.870 -0.194 0.000 1.078 256 L CA 2.081 56.803 54.840 -0.197 0.000 0.749 256 L CB -0.521 41.394 42.059 -0.239 0.000 0.901 256 L HN 0.301 nan 8.230 nan 0.000 0.433 257 M N -1.935 117.538 119.600 -0.212 0.000 2.465 257 M HA 0.220 4.698 4.480 -0.004 0.000 0.249 257 M C 1.502 177.729 176.300 -0.121 0.000 1.130 257 M CA 0.799 55.985 55.300 -0.190 0.000 1.067 257 M CB 0.226 32.725 32.600 -0.169 0.000 1.394 257 M HN 0.363 nan 8.290 nan 0.000 0.483 258 A N -0.509 122.254 122.820 -0.095 0.000 2.263 258 A HA 0.367 4.684 4.320 -0.004 0.000 0.200 258 A C 1.256 178.803 177.584 -0.061 0.000 1.428 258 A CA -0.166 51.833 52.037 -0.064 0.000 1.050 258 A CB 0.313 19.285 19.000 -0.046 0.000 1.226 258 A HN 0.340 nan 8.150 nan 0.000 0.501 259 L N 0.519 121.699 121.223 -0.073 0.000 2.791 259 L HA 0.204 4.541 4.340 -0.004 0.000 0.239 259 L C -0.500 176.340 176.870 -0.050 0.000 1.203 259 L CA -0.148 54.653 54.840 -0.065 0.000 1.002 259 L CB -0.057 41.956 42.059 -0.076 0.000 1.295 259 L HN 0.201 nan 8.230 nan 0.000 0.504 260 D N 0.741 121.116 120.400 -0.041 0.000 2.751 260 D HA -0.149 4.488 4.640 -0.004 0.000 0.233 260 D C -0.001 176.260 176.300 -0.065 0.000 1.149 260 D CA 0.878 54.863 54.000 -0.025 0.000 0.682 260 D CB -0.511 40.282 40.800 -0.012 0.000 1.068 260 D HN 0.223 nan 8.370 nan 0.000 0.429 261 K N 0.481 120.821 120.400 -0.100 0.000 2.360 261 K HA 0.206 4.524 4.320 -0.004 0.000 0.235 261 K C -1.463 174.990 176.600 -0.246 0.000 1.077 261 K CA -1.651 54.521 56.287 -0.191 0.000 1.035 261 K CB 1.152 33.527 32.500 -0.209 0.000 1.623 261 K HN 0.095 nan 8.250 nan 0.000 0.462 262 P HA -0.166 nan 4.420 nan 0.000 0.234 262 P C 0.697 177.867 177.300 -0.217 0.000 1.167 262 P CA 0.970 63.963 63.100 -0.178 0.000 0.763 262 P CB 0.479 31.773 31.700 -0.678 0.000 0.835 263 Q N -0.657 118.946 119.800 -0.328 0.000 2.408 263 Q HA 0.165 4.502 4.340 -0.004 0.000 0.205 263 Q C 0.729 176.512 176.000 -0.361 0.000 0.919 263 Q CA 0.044 55.690 55.803 -0.261 0.000 0.932 263 Q CB -0.459 28.146 28.738 -0.222 0.000 1.058 263 Q HN 0.033 nan 8.270 nan 0.000 0.517 264 A N 1.393 123.860 122.820 -0.588 0.000 2.488 264 A HA 0.419 4.736 4.320 -0.004 0.000 0.249 264 A C -0.331 177.131 177.584 -0.203 0.000 1.083 264 A CA -0.218 51.477 52.037 -0.569 0.000 0.768 264 A CB 0.555 19.237 19.000 -0.530 0.000 1.017 264 A HN 0.153 nan 8.150 nan 0.000 0.496 265 V N 5.770 125.640 119.914 -0.073 0.000 2.380 265 V HA 0.287 4.404 4.120 -0.004 0.000 0.286 265 V C -2.514 173.567 176.094 -0.022 0.000 1.015 265 V CA -1.337 60.933 62.300 -0.050 0.000 0.834 265 V CB 1.598 33.425 31.823 0.007 0.000 1.009 265 V HN 0.785 nan 8.190 nan 0.000 0.428 266 P HA 0.217 nan 4.420 nan 0.000 0.276 266 P C -0.607 176.697 177.300 0.007 0.000 1.253 266 P CA 0.054 63.119 63.100 -0.058 0.000 0.766 266 P CB 0.841 32.433 31.700 -0.180 0.000 0.845 267 V N 4.940 124.908 119.914 0.090 0.000 2.347 267 V HA 0.390 4.508 4.120 -0.004 0.000 0.280 267 V C 0.337 176.575 176.094 0.240 0.000 1.021 267 V CA -0.136 62.273 62.300 0.182 0.000 0.847 267 V CB 0.873 32.823 31.823 0.212 0.000 0.990 267 V HN 0.615 nan 8.190 nan 0.000 0.444 268 E N 3.386 123.767 120.200 0.302 0.000 2.391 268 E HA 0.412 4.760 4.350 -0.004 0.000 0.256 268 E C 0.596 177.417 176.600 0.368 0.000 0.975 268 E CA -0.559 56.016 56.400 0.291 0.000 0.881 268 E CB 0.879 30.730 29.700 0.253 0.000 1.728 268 E HN -0.006 nan 8.360 nan 0.000 0.446 269 V N 0.113 120.195 119.914 0.280 0.000 2.317 269 V HA -0.324 3.793 4.120 -0.004 0.000 0.251 269 V C 1.676 177.943 176.094 0.288 0.000 1.065 269 V CA 2.794 65.233 62.300 0.231 0.000 1.049 269 V CB -0.754 31.138 31.823 0.115 0.000 0.651 269 V HN 0.706 nan 8.190 nan 0.000 0.450 270 H N -0.921 118.328 119.070 0.298 0.000 2.270 270 H HA -0.113 4.441 4.556 -0.004 0.000 0.299 270 H C 2.287 177.795 175.328 0.301 0.000 1.077 270 H CA 2.439 58.652 56.048 0.275 0.000 1.294 270 H CB -0.308 29.607 29.762 0.255 0.000 1.371 270 H HN 0.293 nan 8.280 nan 0.000 0.491 271 M N -1.196 118.668 119.600 0.440 0.000 2.279 271 M HA -0.190 4.288 4.480 -0.004 0.000 0.264 271 M C 1.697 178.171 176.300 0.290 0.000 1.062 271 M CA 1.002 56.476 55.300 0.289 0.000 1.099 271 M CB -1.186 31.516 32.600 0.171 0.000 1.394 271 M HN 0.395 nan 8.290 nan 0.000 0.426 272 W N 0.202 121.624 121.300 0.204 0.000 2.379 272 W HA -0.156 4.502 4.660 -0.004 0.000 0.307 272 W C 2.738 179.389 176.519 0.219 0.000 1.200 272 W CA 1.880 59.333 57.345 0.179 0.000 1.297 272 W CB -0.873 28.678 29.460 0.152 0.000 1.140 272 W HN 0.415 nan 8.180 nan 0.000 0.507 273 H N -0.453 118.807 119.070 0.316 0.000 2.321 273 H HA -0.185 4.369 4.556 -0.004 0.000 0.300 273 H C 2.128 177.557 175.328 0.167 0.000 1.087 273 H CA 2.061 58.225 56.048 0.193 0.000 1.319 273 H CB -0.176 29.645 29.762 0.097 0.000 1.379 273 H HN 0.057 nan 8.280 nan 0.000 0.501 274 I N 0.878 121.539 120.570 0.153 0.000 2.127 274 I HA -0.298 3.869 4.170 -0.004 0.000 0.241 274 I C 2.998 179.261 176.117 0.244 0.000 1.075 274 I CA 1.093 62.468 61.300 0.125 0.000 1.334 274 I CB -0.464 37.674 38.000 0.229 0.000 1.040 274 I HN 0.343 nan 8.210 nan 0.000 0.405 275 A N 0.076 123.054 122.820 0.264 0.000 1.917 275 A HA -0.296 4.022 4.320 -0.004 0.000 0.219 275 A C 2.245 179.913 177.584 0.140 0.000 1.182 275 A CA 1.926 54.062 52.037 0.165 0.000 0.633 275 A CB -0.673 18.164 19.000 -0.272 0.000 0.819 275 A HN 0.520 nan 8.150 nan 0.000 0.448 276 Q N -1.531 118.326 119.800 0.096 0.000 2.096 276 Q HA -0.082 4.255 4.340 -0.004 0.000 0.197 276 Q C 2.452 178.462 176.000 0.016 0.000 0.964 276 Q CA 1.280 57.108 55.803 0.040 0.000 0.838 276 Q CB -0.135 28.668 28.738 0.109 0.000 0.906 276 Q HN 0.685 nan 8.270 nan 0.000 0.444 277 R N 0.563 121.057 120.500 -0.009 0.000 2.075 277 R HA -0.111 4.227 4.340 -0.004 0.000 0.226 277 R C 0.751 176.974 176.300 -0.128 0.000 1.114 277 R CA 1.516 57.565 56.100 -0.084 0.000 0.972 277 R CB 0.251 30.402 30.300 -0.249 0.000 0.869 277 R HN 0.213 nan 8.270 nan 0.000 0.437 278 D N -1.181 119.113 120.400 -0.178 0.000 2.367 278 D HA -0.024 4.614 4.640 -0.004 0.000 0.207 278 D C 0.319 176.224 176.300 -0.658 0.000 1.034 278 D CA 0.698 54.393 54.000 -0.507 0.000 0.861 278 D CB 0.442 40.706 40.800 -0.895 0.000 0.943 278 D HN 0.335 nan 8.370 nan 0.000 0.515 279 Y N -0.240 120.001 120.300 -0.097 0.000 2.610 279 Y HA 0.136 4.684 4.550 -0.004 0.000 0.254 279 Y C 0.640 176.530 175.900 -0.016 0.000 1.110 279 Y CA -0.364 57.730 58.100 -0.009 0.000 1.238 279 Y CB 0.517 39.039 38.460 0.105 0.000 1.322 279 Y HN -0.273 nan 8.280 nan 0.000 0.547 280 S N 0.153 115.891 115.700 0.062 0.000 3.581 280 S HA -0.270 4.198 4.470 -0.004 0.000 0.354 280 S C -0.064 174.489 174.600 -0.078 0.000 1.059 280 S CA 0.605 58.802 58.200 -0.006 0.000 1.060 280 S CB -1.602 61.623 63.200 0.042 0.000 0.908 280 S HN 0.619 nan 8.310 nan 0.000 0.475 281 W N 1.824 122.922 121.300 -0.337 0.000 2.170 281 W HA 0.521 5.179 4.660 -0.004 0.000 0.336 281 W C 0.429 176.565 176.519 -0.638 0.000 1.283 281 W CA 0.546 57.558 57.345 -0.556 0.000 1.224 281 W CB 0.411 29.340 29.460 -0.884 0.000 1.132 281 W HN 0.363 nan 8.180 nan 0.000 0.571 282 H N 3.699 121.838 119.070 -1.553 0.000 2.961 282 H HA 0.387 4.940 4.556 -0.004 0.000 0.371 282 H C -2.306 171.788 175.328 -2.057 0.000 1.190 282 H CA -1.950 53.296 56.048 -1.337 0.000 1.138 282 H CB 1.704 31.070 29.762 -0.660 0.000 1.816 282 H HN 0.101 nan 8.280 nan 0.000 0.551 283 P HA 0.095 nan 4.420 nan 0.000 0.279 283 P C 0.328 177.390 177.300 -0.397 0.000 1.239 283 P CA -0.243 62.424 63.100 -0.722 0.000 0.789 283 P CB 1.414 33.028 31.700 -0.144 0.000 0.933 284 T N -2.308 112.093 114.554 -0.255 0.000 3.151 284 T HA -0.037 4.310 4.350 -0.004 0.000 0.239 284 T C 1.662 176.315 174.700 -0.077 0.000 0.979 284 T CA 1.117 63.117 62.100 -0.166 0.000 1.194 284 T CB -1.285 67.491 68.868 -0.153 0.000 0.982 284 T HN 0.391 nan 8.240 nan 0.000 0.428 285 T N 1.059 115.594 114.554 -0.032 0.000 2.851 285 T HA 0.289 4.636 4.350 -0.004 0.000 0.262 285 T C 1.591 176.297 174.700 0.010 0.000 1.043 285 T CA 0.929 63.026 62.100 -0.006 0.000 1.140 285 T CB -1.306 67.569 68.868 0.012 0.000 0.872 285 T HN 0.770 nan 8.240 nan 0.000 0.446 286 S N 1.440 117.161 115.700 0.035 0.000 2.553 286 S HA 0.168 4.636 4.470 -0.004 0.000 0.271 286 S C 1.177 175.798 174.600 0.035 0.000 1.362 286 S CA 0.198 58.432 58.200 0.057 0.000 1.010 286 S CB 0.055 63.323 63.200 0.114 0.000 0.865 286 S HN 0.573 nan 8.310 nan 0.000 0.543 287 Q N 0.377 120.201 119.800 0.041 0.000 2.165 287 Q HA 0.408 4.746 4.340 -0.004 0.000 0.197 287 Q C 1.031 177.050 176.000 0.031 0.000 0.952 287 Q CA 1.060 56.879 55.803 0.026 0.000 0.848 287 Q CB -0.577 28.175 28.738 0.024 0.000 0.931 287 Q HN 0.826 nan 8.270 nan 0.000 0.470 288 A N 0.530 123.383 122.820 0.054 0.000 2.287 288 A HA 0.574 4.891 4.320 -0.004 0.000 0.273 288 A C 1.104 178.741 177.584 0.088 0.000 1.091 288 A CA 0.298 52.372 52.037 0.061 0.000 0.817 288 A CB 0.270 19.309 19.000 0.065 0.000 1.069 288 A HN 0.247 nan 8.150 nan 0.000 0.492 289 K N 0.330 120.781 120.400 0.085 0.000 2.348 289 K HA 0.436 4.754 4.320 -0.004 0.000 0.194 289 K C 0.955 177.685 176.600 0.216 0.000 1.052 289 K CA 1.171 57.528 56.287 0.118 0.000 1.004 289 K CB -0.307 32.238 32.500 0.075 0.000 0.873 289 K HN 1.370 nan 8.250 nan 0.000 0.523 290 G N 0.307 109.178 108.800 0.118 0.000 2.938 290 G HA2 0.553 4.510 3.960 -0.004 0.000 0.258 290 G HA3 0.553 4.510 3.960 -0.004 0.000 0.258 290 G C -2.897 171.821 174.900 -0.303 0.000 1.356 290 G CA -1.612 43.455 45.100 -0.057 0.000 1.052 290 G HN 0.097 nan 8.290 nan 0.000 0.550 291 P HA 0.239 nan 4.420 nan 0.000 0.264 291 P C -0.347 176.818 177.300 -0.225 0.000 1.193 291 P CA 0.296 62.907 63.100 -0.816 0.000 0.763 291 P CB 1.119 32.240 31.700 -0.964 0.000 0.810 292 S N 2.589 118.282 115.700 -0.012 0.000 2.597 292 S HA 0.414 4.881 4.470 -0.004 0.000 0.274 292 S C -2.492 172.168 174.600 0.100 0.000 1.132 292 S CA -1.179 57.043 58.200 0.036 0.000 0.835 292 S CB 1.258 64.487 63.200 0.049 0.000 1.092 292 S HN 0.093 nan 8.310 nan 0.000 0.457 293 P HA -0.178 nan 4.420 nan 0.000 0.216 293 P C 1.890 179.251 177.300 0.103 0.000 1.157 293 P CA 3.015 66.165 63.100 0.083 0.000 0.880 293 P CB -0.500 31.234 31.700 0.056 0.000 0.791 294 Q N 0.236 120.096 119.800 0.101 0.000 2.046 294 Q HA -0.158 4.180 4.340 -0.004 0.000 0.200 294 Q C 2.252 178.352 176.000 0.168 0.000 0.975 294 Q CA 2.779 58.646 55.803 0.108 0.000 0.836 294 Q CB -2.361 26.429 28.738 0.087 0.000 0.896 294 Q HN 0.535 nan 8.270 nan 0.000 0.428 295 T N -0.839 113.861 114.554 0.244 0.000 2.777 295 T HA -0.187 4.161 4.350 -0.004 0.000 0.266 295 T C 1.691 176.645 174.700 0.423 0.000 1.040 295 T CA 1.282 63.626 62.100 0.407 0.000 1.141 295 T CB -0.433 68.809 68.868 0.624 0.000 0.868 295 T HN 0.557 nan 8.240 nan 0.000 0.444 296 N N 1.688 120.631 118.700 0.404 0.000 2.104 296 N HA -0.076 4.661 4.740 -0.004 0.000 0.190 296 N C 1.780 177.390 175.510 0.167 0.000 1.024 296 N CA 1.433 54.698 53.050 0.358 0.000 0.853 296 N CB -0.398 38.271 38.487 0.303 0.000 1.008 296 N HN 0.623 nan 8.380 nan 0.000 0.424 297 K N 1.196 121.675 120.400 0.132 0.000 2.097 297 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 297 K C 1.876 178.505 176.600 0.049 0.000 1.049 297 K CA 1.216 57.542 56.287 0.065 0.000 0.933 297 K CB 0.029 32.556 32.500 0.044 0.000 0.717 297 K HN 0.200 nan 8.250 nan 0.000 0.442 298 E N 0.686 120.941 120.200 0.091 0.000 2.047 298 E HA -0.171 4.177 4.350 -0.004 0.000 0.191 298 E C 2.133 178.717 176.600 -0.026 0.000 0.987 298 E CA 0.709 57.174 56.400 0.107 0.000 0.799 298 E CB -0.048 29.794 29.700 0.238 0.000 0.752 298 E HN 0.325 nan 8.360 nan 0.000 0.449 299 L N 0.387 121.463 121.223 -0.244 0.000 2.042 299 L HA -0.148 4.189 4.340 -0.004 0.000 0.210 299 L C 2.388 179.042 176.870 -0.360 0.000 1.076 299 L CA 1.864 56.213 54.840 -0.818 0.000 0.749 299 L CB -0.833 40.657 42.059 -0.948 0.000 0.893 299 L HN 0.345 nan 8.230 nan 0.000 0.432 300 G N -0.401 108.342 108.800 -0.095 0.000 2.442 300 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.219 300 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.219 300 G C 1.312 176.207 174.900 -0.008 0.000 1.141 300 G CA 0.777 45.892 45.100 0.026 0.000 0.763 300 G HN 0.400 nan 8.290 nan 0.000 0.554 301 N N 0.155 118.835 118.700 -0.033 0.000 2.142 301 N HA -0.084 4.654 4.740 -0.004 0.000 0.186 301 N C 1.814 177.266 175.510 -0.096 0.000 1.023 301 N CA 0.843 53.876 53.050 -0.028 0.000 0.852 301 N CB -0.517 37.974 38.487 0.007 0.000 0.998 301 N HN 0.353 nan 8.380 nan 0.000 0.424 302 F N 1.242 120.988 119.950 -0.340 0.000 2.091 302 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 302 F C 1.973 177.382 175.800 -0.652 0.000 1.103 302 F CA 1.386 59.078 58.000 -0.514 0.000 1.228 302 F CB -0.726 37.770 39.000 -0.840 0.000 0.984 302 F HN -0.083 nan 8.300 nan 0.000 0.477 303 F N 0.137 119.658 119.950 -0.716 0.000 2.234 303 F HA -0.106 4.418 4.527 -0.004 0.000 0.299 303 F C 2.659 178.070 175.800 -0.648 0.000 1.087 303 F CA 1.139 58.541 58.000 -0.997 0.000 1.340 303 F CB -0.419 38.153 39.000 -0.714 0.000 1.031 303 F HN -0.153 nan 8.300 nan 0.000 0.500 304 R N 0.161 120.557 120.500 -0.173 0.000 2.066 304 R HA -0.136 4.201 4.340 -0.004 0.000 0.232 304 R C 2.496 178.727 176.300 -0.115 0.000 1.131 304 R CA 1.654 57.714 56.100 -0.066 0.000 0.955 304 R CB -0.465 29.829 30.300 -0.010 0.000 0.851 304 R HN 0.304 nan 8.270 nan 0.000 0.432 305 S N 0.708 116.288 115.700 -0.199 0.000 2.423 305 S HA -0.135 4.332 4.470 -0.004 0.000 0.231 305 S C 1.909 176.362 174.600 -0.246 0.000 1.014 305 S CA 0.845 58.942 58.200 -0.171 0.000 0.965 305 S CB -0.234 62.876 63.200 -0.150 0.000 0.785 305 S HN 0.221 nan 8.310 nan 0.000 0.495 306 L N 0.088 121.007 121.223 -0.507 0.000 2.044 306 L HA 0.215 4.553 4.340 -0.004 0.000 0.205 306 L C 1.929 178.637 176.870 -0.271 0.000 1.075 306 L CA 1.513 56.001 54.840 -0.586 0.000 0.747 306 L CB -0.711 40.622 42.059 -1.210 0.000 0.903 306 L HN 0.372 nan 8.230 nan 0.000 0.435 307 W N -0.061 121.148 121.300 -0.151 0.000 2.996 307 W HA 0.565 5.223 4.660 -0.004 0.000 0.270 307 W C 1.245 177.859 176.519 0.158 0.000 1.280 307 W CA 0.647 57.954 57.345 -0.063 0.000 1.549 307 W CB -1.165 28.115 29.460 -0.300 0.000 1.079 307 W HN 0.334 nan 8.180 nan 0.000 0.629 308 G N 0.578 109.549 108.800 0.285 0.000 2.548 308 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.208 308 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.208 308 G C -1.896 173.133 174.900 0.214 0.000 1.308 308 G CA -0.322 44.932 45.100 0.257 0.000 0.924 308 G HN -0.157 nan 8.290 nan 0.000 0.540 309 P HA 0.009 nan 4.420 nan 0.000 0.219 309 P C 0.742 178.068 177.300 0.044 0.000 1.146 309 P CA 1.469 64.628 63.100 0.099 0.000 0.808 309 P CB -0.073 31.696 31.700 0.115 0.000 0.779 310 Y N -1.687 118.675 120.300 0.105 0.000 2.756 310 Y HA 0.450 4.997 4.550 -0.005 0.000 0.300 310 Y C 1.907 177.945 175.900 0.230 0.000 1.113 310 Y CA -0.624 57.553 58.100 0.127 0.000 1.291 310 Y CB -0.914 37.579 38.460 0.056 0.000 1.175 310 Y HN -0.102 nan 8.280 nan 0.000 0.534 311 A N 0.246 123.212 122.820 0.242 0.000 1.892 311 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 311 A C 2.602 180.209 177.584 0.039 0.000 1.188 311 A CA 2.154 54.307 52.037 0.194 0.000 0.631 311 A CB -1.177 17.961 19.000 0.230 0.000 0.822 311 A HN 0.579 nan 8.150 nan 0.000 0.447 312 G N -1.616 107.216 108.800 0.052 0.000 2.469 312 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.219 312 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.219 312 G C 1.303 176.193 174.900 -0.017 0.000 1.150 312 G CA 1.162 46.252 45.100 -0.015 0.000 0.763 312 G HN 0.628 nan 8.290 nan 0.000 0.561 313 W N 1.079 122.300 121.300 -0.131 0.000 2.358 313 W HA 0.159 4.817 4.660 -0.003 0.000 0.303 313 W C 3.033 179.260 176.519 -0.487 0.000 1.208 313 W CA 1.200 58.506 57.345 -0.065 0.000 1.274 313 W CB -0.806 28.883 29.460 0.383 0.000 1.138 313 W HN 0.293 nan 8.180 nan 0.000 0.515 314 A N -0.144 122.083 122.820 -0.988 0.000 1.877 314 A HA -0.285 4.033 4.320 -0.004 0.000 0.216 314 A C 2.086 178.973 177.584 -1.161 0.000 1.186 314 A CA 1.969 52.806 52.037 -2.000 0.000 0.620 314 A CB -1.151 15.922 19.000 -3.213 0.000 0.822 314 A HN 0.342 nan 8.150 nan 0.000 0.443 315 Q N 0.283 119.594 119.800 -0.815 0.000 2.133 315 Q HA -0.242 4.095 4.340 -0.004 0.000 0.208 315 Q C 2.124 177.974 176.000 -0.250 0.000 0.991 315 Q CA 2.418 57.978 55.803 -0.405 0.000 0.867 315 Q CB -0.576 28.031 28.738 -0.219 0.000 0.911 315 Q HN 0.565 nan 8.270 nan 0.000 0.417 316 A N 0.269 122.941 122.820 -0.247 0.000 1.902 316 A HA -0.124 4.193 4.320 -0.004 0.000 0.217 316 A C 2.419 179.969 177.584 -0.055 0.000 1.181 316 A CA 1.705 53.660 52.037 -0.136 0.000 0.623 316 A CB -0.766 18.122 19.000 -0.186 0.000 0.818 316 A HN 0.275 nan 8.150 nan 0.000 0.443 317 V N 0.306 120.148 119.914 -0.119 0.000 2.255 317 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 317 V C 2.585 178.581 176.094 -0.162 0.000 1.051 317 V CA 2.113 64.364 62.300 -0.081 0.000 1.018 317 V CB -0.827 30.943 31.823 -0.090 0.000 0.641 317 V HN 0.582 nan 8.190 nan 0.000 0.445 318 L N -1.327 119.788 121.223 -0.179 0.000 2.056 318 L HA -0.158 4.180 4.340 -0.004 0.000 0.207 318 L C 2.421 179.240 176.870 -0.086 0.000 1.078 318 L CA 1.814 56.572 54.840 -0.136 0.000 0.749 318 L CB -0.703 41.369 42.059 0.022 0.000 0.901 318 L HN 0.360 nan 8.230 nan 0.000 0.433 319 F N 0.705 120.565 119.950 -0.150 0.000 2.095 319 F HA -0.302 4.222 4.527 -0.004 0.000 0.298 319 F C 2.923 178.634 175.800 -0.149 0.000 1.104 319 F CA 1.928 59.855 58.000 -0.121 0.000 1.232 319 F CB -0.253 38.659 39.000 -0.147 0.000 0.987 319 F HN -0.010 nan 8.300 nan 0.000 0.475 320 S N 0.028 115.736 115.700 0.014 0.000 2.368 320 S HA -0.149 4.318 4.470 -0.004 0.000 0.225 320 S C 2.145 176.605 174.600 -0.233 0.000 1.030 320 S CA 1.120 59.282 58.200 -0.063 0.000 0.999 320 S CB -0.785 62.435 63.200 0.034 0.000 0.844 320 S HN 0.488 nan 8.310 nan 0.000 0.459 321 A N 0.013 122.579 122.820 -0.424 0.000 2.168 321 A HA 0.046 4.364 4.320 -0.004 0.000 0.215 321 A C 1.727 178.952 177.584 -0.598 0.000 1.152 321 A CA 1.468 52.922 52.037 -0.972 0.000 0.716 321 A CB -0.592 17.507 19.000 -1.501 0.000 0.794 321 A HN 0.628 nan 8.150 nan 0.000 0.465 322 D N -0.348 119.837 120.400 -0.357 0.000 2.197 322 D HA 0.011 4.649 4.640 -0.004 0.000 0.212 322 D C 1.872 178.089 176.300 -0.138 0.000 0.963 322 D CA 0.670 54.553 54.000 -0.195 0.000 0.864 322 D CB -0.087 40.656 40.800 -0.095 0.000 1.009 322 D HN 0.351 nan 8.370 nan 0.000 0.479 323 L N 0.246 121.322 121.223 -0.245 0.000 2.042 323 L HA -0.093 4.245 4.340 -0.004 0.000 0.210 323 L C 1.545 178.395 176.870 -0.032 0.000 1.076 323 L CA 0.879 55.632 54.840 -0.145 0.000 0.749 323 L CB -0.401 41.518 42.059 -0.233 0.000 0.893 323 L HN -0.003 nan 8.230 nan 0.000 0.432 324 R N 1.092 121.573 120.500 -0.030 0.000 2.849 324 R HA 0.176 4.514 4.340 -0.004 0.000 0.238 324 R C 0.356 176.715 176.300 0.098 0.000 1.403 324 R CA 0.323 56.474 56.100 0.084 0.000 1.303 324 R CB -1.067 29.371 30.300 0.229 0.000 1.191 324 R HN 0.513 nan 8.270 nan 0.000 0.533 325 Q N 0.000 119.829 119.800 0.048 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 325 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481