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 1q0x_1_L DATA FIRST_RESID 1 DATA SEQUENCE DAVVTQESAX LTTSPGETVT LTcRSSVTTS NYANWVQEKP DHLFTGLIGG DATA SEQUENCE TNNRAPGVPA RFSGSLIGDK AALTITGAQT EDEAIYFcAL WSNNKLVFGG DATA SEQUENCE GTKLTLGQPK SSPTVTLFPP SSEELSTAKA TLVcTITDFY PGVVTVDWKV DATA SEQUENCE DGTPVTAGME TTQPSKQSNN XKYMASSYLT LTARAWERHS SYScQVTHEG DATA SEQUENCE HSSNXXKTLS RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 A N 0.142 122.935 122.820 -0.044 0.000 2.448 2 A HA 0.536 4.856 4.320 -0.001 0.000 0.239 2 A C 0.324 177.899 177.584 -0.016 0.000 1.080 2 A CA 0.033 52.049 52.037 -0.035 0.000 0.779 2 A CB 0.583 19.553 19.000 -0.050 0.000 1.026 2 A HN 0.202 nan 8.150 nan 0.000 0.499 3 V N 2.334 122.245 119.914 -0.005 0.000 2.384 3 V HA 0.378 4.498 4.120 -0.001 0.000 0.287 3 V C -0.243 175.859 176.094 0.014 0.000 1.020 3 V CA -0.508 61.799 62.300 0.011 0.000 0.850 3 V CB 1.371 33.204 31.823 0.016 0.000 0.987 3 V HN 0.609 nan 8.190 nan 0.000 0.436 4 V N 4.122 124.052 119.914 0.026 0.000 2.394 4 V HA 0.498 4.617 4.120 -0.001 0.000 0.282 4 V C 0.304 176.426 176.094 0.046 0.000 1.031 4 V CA -0.170 62.144 62.300 0.024 0.000 0.881 4 V CB 1.782 33.612 31.823 0.012 0.000 0.982 4 V HN 0.951 nan 8.190 nan 0.000 0.451 5 T N 5.612 120.191 114.554 0.042 0.000 2.829 5 T HA 0.595 4.944 4.350 -0.001 0.000 0.280 5 T C -0.529 174.210 174.700 0.065 0.000 0.999 5 T CA -0.550 61.582 62.100 0.054 0.000 0.983 5 T CB 1.576 70.470 68.868 0.045 0.000 0.968 5 T HN 0.703 nan 8.240 nan 0.000 0.446 6 Q N 1.222 121.068 119.800 0.076 0.000 2.458 6 Q HA 0.437 4.776 4.340 -0.001 0.000 0.282 6 Q C -0.848 175.197 176.000 0.075 0.000 1.106 6 Q CA -1.127 54.734 55.803 0.097 0.000 0.814 6 Q CB 2.006 30.811 28.738 0.112 0.000 1.425 6 Q HN 0.519 nan 8.270 nan 0.000 0.437 7 E N 0.407 120.655 120.200 0.080 0.000 2.413 7 E HA -0.066 4.283 4.350 -0.001 0.000 0.263 7 E C 0.636 177.259 176.600 0.039 0.000 1.015 7 E CA 0.385 56.816 56.400 0.052 0.000 0.916 7 E CB 0.662 30.390 29.700 0.046 0.000 0.947 7 E HN 0.662 nan 8.360 nan 0.000 0.440 8 S N 1.807 117.522 115.700 0.025 0.000 2.387 8 S HA 0.141 4.611 4.470 -0.001 0.000 0.226 8 S C 0.802 175.406 174.600 0.005 0.000 1.026 8 S CA 0.455 58.664 58.200 0.014 0.000 0.972 8 S CB 0.183 63.390 63.200 0.013 0.000 0.814 8 S HN 0.557 nan 8.310 nan 0.000 0.477 12 T N 0.359 114.905 114.554 -0.012 0.000 2.863 12 T HA 0.706 5.055 4.350 -0.001 0.000 0.285 12 T C -0.674 174.022 174.700 -0.008 0.000 1.009 12 T CA -0.426 61.669 62.100 -0.008 0.000 0.989 12 T CB 2.252 71.110 68.868 -0.016 0.000 1.004 12 T HN 0.653 nan 8.240 nan 0.000 0.455 13 T N 0.883 115.438 114.554 0.003 0.000 2.787 13 T HA 0.699 5.049 4.350 -0.001 0.000 0.297 13 T C -1.194 173.515 174.700 0.015 0.000 1.221 13 T CA -0.444 61.653 62.100 -0.004 0.000 1.006 13 T CB 1.579 70.431 68.868 -0.027 0.000 1.328 13 T HN 0.501 nan 8.240 nan 0.000 0.509 14 S N 1.771 117.475 115.700 0.007 0.000 2.638 14 S HA 0.695 5.165 4.470 -0.001 0.000 0.302 14 S C -2.771 171.831 174.600 0.004 0.000 1.096 14 S CA -1.123 57.089 58.200 0.020 0.000 0.953 14 S CB 1.678 64.890 63.200 0.019 0.000 1.107 14 S HN 0.571 nan 8.310 nan 0.000 0.503 15 P HA 0.189 nan 4.420 nan 0.000 0.264 15 P C 0.882 178.171 177.300 -0.018 0.000 1.183 15 P CA 1.254 64.352 63.100 -0.004 0.000 0.763 15 P CB 0.171 31.873 31.700 0.003 0.000 0.807 16 G N 1.625 110.406 108.800 -0.033 0.000 2.225 16 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 16 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 16 G C 0.163 175.035 174.900 -0.048 0.000 0.988 16 G CA -0.198 44.878 45.100 -0.039 0.000 0.625 16 G HN 0.551 nan 8.290 nan 0.000 0.527 17 E N 0.359 120.530 120.200 -0.048 0.000 2.312 17 E HA 0.532 4.882 4.350 -0.001 0.000 0.259 17 E C -0.319 176.233 176.600 -0.079 0.000 1.122 17 E CA -0.130 56.237 56.400 -0.054 0.000 0.922 17 E CB 0.734 30.409 29.700 -0.042 0.000 1.109 17 E HN 0.100 nan 8.360 nan 0.000 0.442 18 T N 0.979 115.486 114.554 -0.079 0.000 2.795 18 T HA 0.375 4.724 4.350 -0.001 0.000 0.282 18 T C -0.901 173.738 174.700 -0.102 0.000 0.980 18 T CA -0.489 61.550 62.100 -0.102 0.000 1.012 18 T CB 1.177 69.992 68.868 -0.088 0.000 0.936 18 T HN 0.149 nan 8.240 nan 0.000 0.457 19 V N 3.513 123.346 119.914 -0.135 0.000 2.789 19 V HA 0.748 4.868 4.120 -0.001 0.000 0.311 19 V C -0.894 175.101 176.094 -0.165 0.000 1.073 19 V CA -0.358 61.863 62.300 -0.131 0.000 0.921 19 V CB 2.539 34.284 31.823 -0.131 0.000 1.009 19 V HN 0.962 nan 8.190 nan 0.000 0.426 20 T N 7.392 121.864 114.554 -0.138 0.000 2.840 20 T HA 0.659 5.009 4.350 -0.001 0.000 0.287 20 T C -0.972 173.647 174.700 -0.134 0.000 0.991 20 T CA -0.285 61.723 62.100 -0.153 0.000 0.964 20 T CB 1.214 70.021 68.868 -0.103 0.000 0.954 20 T HN 0.404 nan 8.240 nan 0.000 0.438 21 L N 3.429 124.530 121.223 -0.202 0.000 2.325 21 L HA 0.734 5.074 4.340 -0.001 0.000 0.278 21 L C 0.904 177.789 176.870 0.024 0.000 1.023 21 L CA -0.362 54.416 54.840 -0.103 0.000 0.811 21 L CB 1.719 43.676 42.059 -0.170 0.000 1.249 21 L HN 0.839 nan 8.230 nan 0.000 0.431 22 T N -1.712 112.958 114.554 0.193 0.000 2.930 22 T HA 0.646 4.995 4.350 -0.001 0.000 0.290 22 T C -0.808 174.110 174.700 0.363 0.000 1.052 22 T CA -0.788 61.480 62.100 0.280 0.000 1.017 22 T CB 1.699 70.653 68.868 0.143 0.000 1.137 22 T HN 0.648 nan 8.240 nan 0.000 0.511 23 c N 2.524 121.301 118.600 0.294 0.000 2.522 23 c HA 0.742 5.311 4.570 -0.001 0.000 0.344 23 c C -0.207 173.930 174.090 0.079 0.000 1.104 23 c CA -0.635 55.775 56.329 0.134 0.000 1.317 23 c CB -0.165 42.327 42.510 -0.030 0.000 1.896 23 c HN 1.158 nan 8.230 nan 0.000 0.443 24 R N 3.726 124.260 120.500 0.057 0.000 2.604 24 R HA 0.727 5.066 4.340 -0.001 0.000 0.287 24 R C -0.548 175.764 176.300 0.020 0.000 0.970 24 R CA -0.042 56.082 56.100 0.040 0.000 0.946 24 R CB 1.662 31.988 30.300 0.042 0.000 1.127 24 R HN 0.714 nan 8.270 nan 0.000 0.473 25 S N 0.864 116.571 115.700 0.013 0.000 2.472 25 S HA 0.137 4.606 4.470 -0.001 0.000 0.303 25 S C 0.208 174.810 174.600 0.003 0.000 1.099 25 S CA -0.663 57.538 58.200 0.002 0.000 1.077 25 S CB 1.355 64.551 63.200 -0.007 0.000 1.031 25 S HN 0.691 nan 8.310 nan 0.000 0.487 26 S N 3.061 118.761 115.700 0.000 0.000 2.967 26 S HA 0.356 4.825 4.470 -0.001 0.000 0.254 26 S C -0.093 174.504 174.600 -0.006 0.000 1.089 26 S CA -0.419 57.781 58.200 0.001 0.000 1.183 26 S CB -0.892 62.309 63.200 0.001 0.000 0.848 26 S HN 0.539 nan 8.310 nan 0.000 0.477 27 V N 1.094 121.015 119.914 0.013 0.000 2.891 27 V HA 0.662 4.781 4.120 -0.001 0.000 0.304 27 V C -0.091 176.007 176.094 0.007 0.000 1.171 27 V CA -0.299 62.008 62.300 0.012 0.000 0.943 27 V CB 2.074 33.913 31.823 0.028 0.000 1.037 27 V HN 0.659 nan 8.190 nan 0.000 0.427 28 T N -1.302 113.247 114.554 -0.009 0.000 2.831 28 T HA 0.378 4.728 4.350 -0.001 0.000 0.287 28 T C 1.143 175.798 174.700 -0.077 0.000 1.070 28 T CA 0.205 62.288 62.100 -0.029 0.000 1.010 28 T CB 1.678 70.529 68.868 -0.029 0.000 1.264 28 T HN 0.860 nan 8.240 nan 0.000 0.532 29 T N -1.147 113.341 114.554 -0.110 0.000 2.977 29 T HA -0.057 4.293 4.350 -0.001 0.000 0.271 29 T C 1.790 176.198 174.700 -0.486 0.000 1.105 29 T CA 1.326 63.294 62.100 -0.219 0.000 1.116 29 T CB -0.832 67.937 68.868 -0.165 0.000 0.878 29 T HN 0.478 nan 8.240 nan 0.000 0.509 30 S N 1.876 117.389 115.700 -0.311 0.000 2.607 30 S HA 0.092 4.562 4.470 -0.001 0.000 0.224 30 S C 1.342 175.897 174.600 -0.074 0.000 0.969 30 S CA 0.379 58.412 58.200 -0.278 0.000 0.927 30 S CB -0.377 62.821 63.200 -0.003 0.000 0.772 30 S HN 0.703 nan 8.310 nan 0.000 0.533 31 N N 0.127 118.780 118.700 -0.079 0.000 2.280 31 N HA 0.168 4.908 4.740 -0.001 0.000 0.192 31 N C -0.806 174.870 175.510 0.278 0.000 1.109 31 N CA -0.194 52.964 53.050 0.180 0.000 0.855 31 N CB -0.070 38.461 38.487 0.072 0.000 0.974 31 N HN 0.231 nan 8.380 nan 0.000 0.482 32 Y N 0.014 120.377 120.300 0.106 0.000 2.973 32 Y HA -0.305 4.245 4.550 -0.001 0.000 0.210 32 Y C 0.626 176.541 175.900 0.026 0.000 1.191 32 Y CA -0.245 57.881 58.100 0.044 0.000 0.991 32 Y CB -2.539 35.905 38.460 -0.028 0.000 1.231 32 Y HN 0.059 nan 8.280 nan 0.000 0.504 33 A N 1.115 123.992 122.820 0.095 0.000 2.584 33 A HA 0.116 4.435 4.320 -0.001 0.000 0.239 33 A C 0.638 178.234 177.584 0.020 0.000 1.043 33 A CA 0.254 52.299 52.037 0.013 0.000 0.756 33 A CB 0.087 19.100 19.000 0.021 0.000 0.963 33 A HN 0.675 nan 8.150 nan 0.000 0.511 34 N N 0.750 119.386 118.700 -0.108 0.000 2.384 34 N HA 0.567 5.306 4.740 -0.001 0.000 0.301 34 N C -1.618 173.787 175.510 -0.174 0.000 1.133 34 N CA -0.229 52.810 53.050 -0.018 0.000 0.853 34 N CB 1.411 39.898 38.487 0.001 0.000 1.241 34 N HN 0.725 nan 8.380 nan 0.000 0.502 35 W N 1.330 122.730 121.300 0.167 0.000 2.900 35 W HA 0.434 5.094 4.660 -0.000 0.000 0.336 35 W C -0.446 176.210 176.519 0.228 0.000 1.064 35 W CA -0.646 56.830 57.345 0.218 0.000 1.237 35 W CB 1.258 30.833 29.460 0.192 0.000 1.391 35 W HN 0.104 nan 8.180 nan 0.000 0.468 36 V N 0.271 120.492 119.914 0.512 0.000 3.001 36 V HA 0.652 4.772 4.120 -0.001 0.000 0.314 36 V C -0.857 175.430 176.094 0.322 0.000 1.099 36 V CA -1.208 61.330 62.300 0.397 0.000 0.989 36 V CB 1.857 33.949 31.823 0.448 0.000 1.040 36 V HN 0.585 nan 8.190 nan 0.000 0.434 37 Q N 1.509 121.352 119.800 0.072 0.000 2.330 37 Q HA 0.478 4.818 4.340 -0.001 0.000 0.269 37 Q C -1.046 174.684 176.000 -0.449 0.000 1.022 37 Q CA -0.407 55.225 55.803 -0.285 0.000 0.796 37 Q CB 2.089 30.630 28.738 -0.328 0.000 1.271 37 Q HN 1.004 nan 8.270 nan 0.000 0.450 38 E N 4.383 124.211 120.200 -0.619 0.000 2.129 38 E HA 0.321 4.670 4.350 -0.001 0.000 0.268 38 E C -1.212 175.147 176.600 -0.402 0.000 0.900 38 E CA -0.386 55.531 56.400 -0.805 0.000 0.755 38 E CB 1.075 30.150 29.700 -1.042 0.000 1.117 38 E HN 0.438 nan 8.360 nan 0.000 0.410 39 K N 4.039 124.276 120.400 -0.271 0.000 2.139 39 K HA 0.435 4.754 4.320 -0.001 0.000 0.243 39 K C -2.490 174.059 176.600 -0.086 0.000 0.983 39 K CA -2.255 53.947 56.287 -0.142 0.000 0.890 39 K CB 1.127 33.571 32.500 -0.094 0.000 1.090 39 K HN 0.375 nan 8.250 nan 0.000 0.445 40 P HA -0.179 nan 4.420 nan 0.000 0.265 40 P C -0.651 176.612 177.300 -0.061 0.000 1.167 40 P CA 1.086 64.174 63.100 -0.020 0.000 0.760 40 P CB 0.208 31.909 31.700 0.002 0.000 0.783 41 D N 1.984 122.339 120.400 -0.075 0.000 2.809 41 D HA -0.189 4.451 4.640 -0.001 0.000 0.234 41 D C -0.312 175.712 176.300 -0.461 0.000 1.111 41 D CA 1.130 54.988 54.000 -0.236 0.000 0.726 41 D CB -2.217 38.458 40.800 -0.209 0.000 1.089 41 D HN 0.853 nan 8.370 nan 0.000 0.436 42 H N -2.812 116.295 119.070 0.062 0.000 2.315 42 H HA -0.173 4.383 4.556 -0.001 0.000 0.324 42 H C -0.581 174.844 175.328 0.161 0.000 0.996 42 H CA 0.960 57.084 56.048 0.126 0.000 1.090 42 H CB -1.696 28.172 29.762 0.175 0.000 1.580 42 H HN 0.247 nan 8.280 nan 0.000 0.374 43 L N 1.922 123.191 121.223 0.077 0.000 2.272 43 L HA 0.497 4.837 4.340 -0.001 0.000 0.284 43 L C -0.939 175.947 176.870 0.026 0.000 1.045 43 L CA -0.526 54.362 54.840 0.080 0.000 0.842 43 L CB -0.043 42.008 42.059 -0.013 0.000 1.224 43 L HN 0.364 nan 8.230 nan 0.000 0.430 44 F N 2.777 122.747 119.950 0.034 0.000 2.385 44 F HA 0.668 5.195 4.527 -0.001 0.000 0.336 44 F C 0.692 176.498 175.800 0.011 0.000 1.100 44 F CA -0.133 57.878 58.000 0.018 0.000 1.116 44 F CB 1.915 40.916 39.000 0.001 0.000 1.166 44 F HN 0.361 nan 8.300 nan 0.000 0.511 45 T N 1.511 116.153 114.554 0.148 0.000 2.971 45 T HA 0.506 4.856 4.350 -0.001 0.000 0.304 45 T C -0.120 174.644 174.700 0.106 0.000 1.038 45 T CA -0.922 61.230 62.100 0.086 0.000 1.007 45 T CB 1.584 70.451 68.868 -0.001 0.000 1.055 45 T HN 0.828 nan 8.240 nan 0.000 0.451 46 G N 1.403 110.265 108.800 0.104 0.000 2.403 46 G HA2 0.533 4.493 3.960 -0.001 0.000 0.259 46 G HA3 0.533 4.493 3.960 -0.001 0.000 0.259 46 G C 0.443 175.385 174.900 0.070 0.000 1.244 46 G CA -0.442 44.730 45.100 0.120 0.000 0.849 46 G HN 0.729 nan 8.290 nan 0.000 0.532 47 L N 1.782 123.067 121.223 0.104 0.000 2.515 47 L HA 0.394 4.734 4.340 -0.001 0.000 0.202 47 L C 0.218 177.155 176.870 0.113 0.000 1.056 47 L CA 0.257 55.118 54.840 0.034 0.000 0.847 47 L CB 0.100 42.148 42.059 -0.019 0.000 1.131 47 L HN 0.297 nan 8.230 nan 0.000 0.484 48 I N -0.195 120.508 120.570 0.223 0.000 2.647 48 I HA 0.585 4.755 4.170 -0.001 0.000 0.295 48 I C -0.243 176.010 176.117 0.227 0.000 1.078 48 I CA -0.302 61.147 61.300 0.247 0.000 1.048 48 I CB 1.627 39.855 38.000 0.380 0.000 1.239 48 I HN -0.017 nan 8.210 nan 0.000 0.421 49 G N 1.375 110.278 108.800 0.172 0.000 2.619 49 G HA2 0.543 4.502 3.960 -0.001 0.000 0.296 49 G HA3 0.543 4.502 3.960 -0.001 0.000 0.296 49 G C 0.224 175.209 174.900 0.141 0.000 1.334 49 G CA -0.259 44.922 45.100 0.135 0.000 0.934 49 G HN 1.034 nan 8.290 nan 0.000 0.476 50 G N -0.194 108.700 108.800 0.157 0.000 2.356 50 G HA2 0.016 3.975 3.960 -0.001 0.000 0.296 50 G HA3 0.016 3.975 3.960 -0.001 0.000 0.296 50 G C 1.127 176.103 174.900 0.125 0.000 1.022 50 G CA 1.383 46.594 45.100 0.185 0.000 0.961 50 G HN 2.061 nan 8.290 nan 0.000 0.510 51 T N -2.136 112.503 114.554 0.141 0.000 12.380 51 T HA -0.378 3.971 4.350 -0.001 0.000 0.415 51 T C 1.404 176.206 174.700 0.171 0.000 1.471 51 T CA 2.567 64.755 62.100 0.148 0.000 2.420 51 T CB -1.455 67.455 68.868 0.070 0.000 2.818 51 T HN 1.797 nan 8.240 nan 0.000 0.798 52 N N 0.281 119.055 118.700 0.124 0.000 2.167 52 N HA 0.124 4.863 4.740 -0.001 0.000 0.234 52 N C -0.799 174.768 175.510 0.094 0.000 1.312 52 N CA -0.574 52.539 53.050 0.105 0.000 0.861 52 N CB 0.603 39.133 38.487 0.071 0.000 1.217 52 N HN 0.258 nan 8.380 nan 0.000 0.504 53 N N 2.144 120.905 118.700 0.103 0.000 2.422 53 N HA 0.092 4.832 4.740 -0.001 0.000 0.264 53 N C -0.715 174.852 175.510 0.094 0.000 1.063 53 N CA -0.152 52.950 53.050 0.086 0.000 0.959 53 N CB 1.855 40.388 38.487 0.077 0.000 1.087 53 N HN 0.332 nan 8.380 nan 0.000 0.483 54 R N 1.416 121.965 120.500 0.081 0.000 2.308 54 R HA 0.446 4.786 4.340 -0.001 0.000 0.305 54 R C -0.057 176.283 176.300 0.067 0.000 1.053 54 R CA -0.528 55.622 56.100 0.083 0.000 0.957 54 R CB 0.540 30.890 30.300 0.085 0.000 1.022 54 R HN 0.605 nan 8.270 nan 0.000 0.461 55 A N 5.629 128.487 122.820 0.062 0.000 2.406 55 A HA 0.303 4.622 4.320 -0.001 0.000 0.243 55 A C -2.109 175.499 177.584 0.040 0.000 1.082 55 A CA -1.267 50.799 52.037 0.049 0.000 0.786 55 A CB -0.161 18.866 19.000 0.046 0.000 1.029 55 A HN 0.622 nan 8.150 nan 0.000 0.495 56 P HA 0.301 nan 4.420 nan 0.000 0.267 56 P C 0.905 178.223 177.300 0.030 0.000 1.209 56 P CA 1.762 64.881 63.100 0.031 0.000 0.763 56 P CB 0.663 32.378 31.700 0.026 0.000 0.816 57 G N 1.673 110.493 108.800 0.034 0.000 2.199 57 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.254 57 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.254 57 G C 0.162 175.087 174.900 0.043 0.000 0.982 57 G CA -0.190 44.932 45.100 0.036 0.000 0.632 57 G HN 0.519 nan 8.290 nan 0.000 0.529 58 V N 2.596 122.535 119.914 0.041 0.000 2.555 58 V HA 0.380 4.499 4.120 -0.001 0.000 0.286 58 V C -1.101 175.069 176.094 0.126 0.000 1.044 58 V CA -1.083 61.243 62.300 0.045 0.000 1.026 58 V CB 1.108 32.929 31.823 -0.003 0.000 0.981 58 V HN 0.155 nan 8.190 nan 0.000 0.480 59 P HA 0.022 nan 4.420 nan 0.000 0.266 59 P C 0.533 177.979 177.300 0.243 0.000 1.193 59 P CA 0.205 63.451 63.100 0.243 0.000 0.770 59 P CB 0.591 32.491 31.700 0.333 0.000 0.836 60 A N 4.123 127.019 122.820 0.127 0.000 2.121 60 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 60 A C 1.856 179.469 177.584 0.049 0.000 1.154 60 A CA 1.153 53.242 52.037 0.086 0.000 0.679 60 A CB -0.825 18.202 19.000 0.045 0.000 0.795 60 A HN 0.678 nan 8.150 nan 0.000 0.458 61 R N -1.783 118.715 120.500 -0.003 0.000 2.316 61 R HA 0.077 4.417 4.340 -0.001 0.000 0.202 61 R C -0.622 175.511 176.300 -0.279 0.000 1.029 61 R CA 0.286 56.286 56.100 -0.167 0.000 1.018 61 R CB -0.429 29.709 30.300 -0.270 0.000 0.888 61 R HN 0.340 nan 8.270 nan 0.000 0.471 62 F N 1.885 121.816 119.950 -0.032 0.000 2.410 62 F HA 0.327 4.854 4.527 -0.001 0.000 0.349 62 F C 0.289 176.054 175.800 -0.059 0.000 1.117 62 F CA -0.444 57.522 58.000 -0.058 0.000 1.104 62 F CB 1.769 40.761 39.000 -0.014 0.000 1.122 62 F HN 0.064 nan 8.300 nan 0.000 0.483 63 S N 1.452 117.186 115.700 0.057 0.000 2.541 63 S HA 0.882 5.352 4.470 -0.001 0.000 0.271 63 S C -0.681 173.889 174.600 -0.051 0.000 1.133 63 S CA -0.917 57.293 58.200 0.017 0.000 0.876 63 S CB 1.648 64.843 63.200 -0.008 0.000 1.105 63 S HN 0.881 nan 8.310 nan 0.000 0.470 64 G N 0.465 109.265 108.800 -0.000 0.000 2.432 64 G HA2 0.768 4.728 3.960 -0.001 0.000 0.331 64 G HA3 0.768 4.728 3.960 -0.001 0.000 0.331 64 G C -0.455 174.474 174.900 0.048 0.000 1.170 64 G CA -0.331 44.774 45.100 0.009 0.000 0.943 64 G HN 1.684 nan 8.290 nan 0.000 0.483 65 S N -0.231 115.513 115.700 0.073 0.000 2.724 65 S HA 0.667 5.137 4.470 -0.001 0.000 0.278 65 S C -1.439 173.221 174.600 0.100 0.000 1.190 65 S CA -0.913 57.327 58.200 0.067 0.000 0.860 65 S CB 0.954 64.167 63.200 0.022 0.000 1.206 65 S HN 0.586 nan 8.310 nan 0.000 0.507 66 L N 1.008 122.272 121.223 0.067 0.000 2.341 66 L HA 0.629 4.969 4.340 -0.001 0.000 0.278 66 L C -1.176 175.723 176.870 0.048 0.000 1.005 66 L CA -0.713 54.169 54.840 0.069 0.000 0.818 66 L CB 1.570 43.658 42.059 0.047 0.000 1.259 66 L HN 0.618 nan 8.230 nan 0.000 0.418 67 I N 3.031 123.633 120.570 0.053 0.000 2.420 67 I HA 0.435 4.605 4.170 -0.001 0.000 0.282 67 I C 0.864 177.002 176.117 0.035 0.000 1.019 67 I CA -0.170 61.151 61.300 0.035 0.000 1.130 67 I CB 1.370 39.389 38.000 0.031 0.000 1.262 67 I HN 0.887 nan 8.210 nan 0.000 0.454 68 G N 6.104 114.919 108.800 0.025 0.000 2.561 68 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.289 68 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.289 68 G C 0.368 175.283 174.900 0.025 0.000 1.169 68 G CA 0.502 45.614 45.100 0.022 0.000 0.980 68 G HN 0.813 nan 8.290 nan 0.000 0.550 69 D N 1.503 121.918 120.400 0.026 0.000 2.491 69 D HA 0.267 4.907 4.640 -0.001 0.000 0.228 69 D C 0.541 176.862 176.300 0.036 0.000 1.183 69 D CA 0.368 54.383 54.000 0.025 0.000 0.827 69 D CB 0.017 40.828 40.800 0.019 0.000 0.989 69 D HN 0.665 nan 8.370 nan 0.000 0.494 70 K N -0.246 120.185 120.400 0.052 0.000 2.444 70 K HA 0.708 5.027 4.320 -0.001 0.000 0.252 70 K C -0.812 175.855 176.600 0.112 0.000 0.993 70 K CA -1.077 55.256 56.287 0.077 0.000 0.847 70 K CB 2.386 34.938 32.500 0.086 0.000 1.340 70 K HN 0.020 nan 8.250 nan 0.000 0.446 71 A N 0.783 123.700 122.820 0.162 0.000 2.293 71 A HA 0.798 5.118 4.320 -0.001 0.000 0.302 71 A C -0.868 176.965 177.584 0.414 0.000 1.119 71 A CA -0.364 51.832 52.037 0.264 0.000 0.823 71 A CB 0.854 20.007 19.000 0.254 0.000 1.097 71 A HN 0.708 nan 8.150 nan 0.000 0.491 72 A N 0.577 123.628 122.820 0.384 0.000 2.515 72 A HA 0.671 4.990 4.320 -0.001 0.000 0.298 72 A C -1.414 176.019 177.584 -0.252 0.000 1.059 72 A CA -0.430 51.701 52.037 0.157 0.000 0.698 72 A CB 1.340 20.360 19.000 0.033 0.000 1.289 72 A HN 1.693 nan 8.150 nan 0.000 0.404 73 L N 1.209 121.950 121.223 -0.803 0.000 2.349 73 L HA 0.761 5.100 4.340 -0.001 0.000 0.278 73 L C -0.525 176.024 176.870 -0.535 0.000 0.996 73 L CA 0.330 54.556 54.840 -1.023 0.000 0.825 73 L CB 2.004 42.981 42.059 -1.804 0.000 1.243 73 L HN 0.636 nan 8.230 nan 0.000 0.412 74 T N 6.401 120.750 114.554 -0.341 0.000 2.797 74 T HA 0.620 4.970 4.350 -0.001 0.000 0.279 74 T C -0.233 174.308 174.700 -0.266 0.000 0.991 74 T CA -0.113 61.834 62.100 -0.254 0.000 0.979 74 T CB 0.969 69.736 68.868 -0.169 0.000 0.943 74 T HN 0.438 nan 8.240 nan 0.000 0.444 75 I N 3.686 124.070 120.570 -0.310 0.000 2.390 75 I HA 0.289 4.458 4.170 -0.001 0.000 0.283 75 I C 0.631 176.567 176.117 -0.303 0.000 1.016 75 I CA -0.814 60.229 61.300 -0.428 0.000 1.151 75 I CB 1.456 39.156 38.000 -0.500 0.000 1.293 75 I HN 0.635 nan 8.210 nan 0.000 0.458 76 T N 1.486 115.879 114.554 -0.268 0.000 2.799 76 T HA 0.563 4.913 4.350 -0.001 0.000 0.286 76 T C 0.782 175.375 174.700 -0.178 0.000 0.973 76 T CA -0.182 61.810 62.100 -0.180 0.000 1.035 76 T CB 1.571 70.360 68.868 -0.132 0.000 0.932 76 T HN 1.025 nan 8.240 nan 0.000 0.469 77 G N 1.871 110.591 108.800 -0.132 0.000 2.353 77 G HA2 0.155 4.115 3.960 -0.001 0.000 0.294 77 G HA3 0.155 4.115 3.960 -0.001 0.000 0.294 77 G C 0.324 175.147 174.900 -0.129 0.000 1.077 77 G CA -0.294 44.740 45.100 -0.109 0.000 1.098 77 G HN 1.555 nan 8.290 nan 0.000 0.511 78 A N 0.046 122.787 122.820 -0.130 0.000 2.561 78 A HA 0.510 4.829 4.320 -0.001 0.000 0.234 78 A C 0.711 178.256 177.584 -0.065 0.000 1.055 78 A CA 0.763 52.726 52.037 -0.123 0.000 0.756 78 A CB 0.318 19.262 19.000 -0.092 0.000 0.986 78 A HN 0.757 nan 8.150 nan 0.000 0.505 79 Q N 0.085 119.861 119.800 -0.040 0.000 2.348 79 Q HA 0.370 4.710 4.340 -0.001 0.000 0.271 79 Q C 1.292 177.315 176.000 0.038 0.000 1.067 79 Q CA -0.057 55.747 55.803 0.001 0.000 0.839 79 Q CB 1.621 30.365 28.738 0.009 0.000 1.354 79 Q HN 0.936 nan 8.270 nan 0.000 0.447 80 T N -1.962 112.618 114.554 0.042 0.000 2.737 80 T HA -0.260 4.090 4.350 -0.001 0.000 0.269 80 T C 1.252 176.002 174.700 0.083 0.000 1.040 80 T CA 1.994 64.133 62.100 0.064 0.000 1.142 80 T CB -0.284 68.612 68.868 0.048 0.000 0.861 80 T HN 0.798 nan 8.240 nan 0.000 0.456 81 E N 1.373 121.620 120.200 0.078 0.000 2.409 81 E HA -0.119 4.230 4.350 -0.001 0.000 0.198 81 E C 1.153 177.835 176.600 0.136 0.000 1.024 81 E CA 1.020 57.474 56.400 0.091 0.000 0.861 81 E CB -0.335 29.414 29.700 0.082 0.000 0.788 81 E HN 0.456 nan 8.360 nan 0.000 0.521 82 D N 1.487 121.987 120.400 0.168 0.000 2.363 82 D HA -0.062 4.577 4.640 -0.001 0.000 0.226 82 D C 0.131 176.604 176.300 0.288 0.000 1.020 82 D CA 0.385 54.554 54.000 0.281 0.000 0.892 82 D CB -0.100 40.843 40.800 0.238 0.000 0.900 82 D HN 0.391 nan 8.370 nan 0.000 0.531 83 E N 0.691 121.001 120.200 0.184 0.000 2.415 83 E HA 0.286 4.636 4.350 -0.001 0.000 0.260 83 E C -0.503 176.162 176.600 0.109 0.000 1.016 83 E CA -0.242 56.257 56.400 0.164 0.000 0.924 83 E CB 0.383 30.165 29.700 0.136 0.000 0.961 83 E HN 0.110 nan 8.360 nan 0.000 0.459 84 A N 4.281 127.153 122.820 0.088 0.000 2.410 84 A HA 0.421 4.741 4.320 -0.001 0.000 0.300 84 A C -1.489 176.000 177.584 -0.159 0.000 1.077 84 A CA -0.838 51.125 52.037 -0.123 0.000 0.610 84 A CB 0.669 19.451 19.000 -0.363 0.000 1.371 84 A HN 0.553 nan 8.150 nan 0.000 0.510 85 I N 0.912 121.303 120.570 -0.300 0.000 2.339 85 I HA 0.424 4.593 4.170 -0.001 0.000 0.290 85 I C -1.413 174.447 176.117 -0.427 0.000 0.994 85 I CA -0.315 60.824 61.300 -0.269 0.000 1.191 85 I CB 1.136 39.002 38.000 -0.225 0.000 1.343 85 I HN 0.547 nan 8.210 nan 0.000 0.458 86 Y N 5.940 126.151 120.300 -0.149 0.000 2.331 86 Y HA 0.504 5.053 4.550 -0.001 0.000 0.338 86 Y C -0.419 175.469 175.900 -0.021 0.000 0.992 86 Y CA -0.473 57.659 58.100 0.054 0.000 1.121 86 Y CB 1.104 39.683 38.460 0.199 0.000 1.184 86 Y HN 0.307 nan 8.280 nan 0.000 0.469 87 F N 2.353 122.533 119.950 0.383 0.000 2.508 87 F HA 0.611 5.138 4.527 -0.001 0.000 0.325 87 F C 0.088 176.001 175.800 0.187 0.000 1.090 87 F CA -1.144 57.037 58.000 0.302 0.000 0.945 87 F CB 1.212 40.403 39.000 0.318 0.000 1.156 87 F HN 0.539 nan 8.300 nan 0.000 0.463 88 c N 0.994 119.635 118.600 0.068 0.000 2.470 88 c HA 1.004 5.574 4.570 -0.001 0.000 0.341 88 c C -0.344 173.647 174.090 -0.165 0.000 1.190 88 c CA -0.808 55.221 56.329 -0.500 0.000 1.904 88 c CB 0.681 42.450 42.510 -1.234 0.000 2.354 88 c HN 1.088 nan 8.230 nan 0.000 0.509 89 A N 2.334 124.972 122.820 -0.303 0.000 2.422 89 A HA 0.826 5.145 4.320 -0.001 0.000 0.302 89 A C -1.137 176.287 177.584 -0.266 0.000 1.041 89 A CA -0.522 51.286 52.037 -0.381 0.000 0.708 89 A CB 0.874 19.465 19.000 -0.681 0.000 1.257 89 A HN 1.004 nan 8.150 nan 0.000 0.414 90 L N 0.883 121.986 121.223 -0.200 0.000 2.346 90 L HA 0.502 4.842 4.340 -0.001 0.000 0.274 90 L C -1.041 175.847 176.870 0.030 0.000 1.007 90 L CA -0.507 54.298 54.840 -0.057 0.000 0.818 90 L CB 2.063 44.090 42.059 -0.053 0.000 1.284 90 L HN 0.875 nan 8.230 nan 0.000 0.424 91 W N 3.697 124.971 121.300 -0.042 0.000 2.308 91 W HA 0.491 5.150 4.660 -0.001 0.000 0.311 91 W C -0.264 176.264 176.519 0.014 0.000 1.088 91 W CA -0.445 56.891 57.345 -0.014 0.000 1.309 91 W CB 1.166 30.662 29.460 0.059 0.000 1.229 91 W HN 0.460 nan 8.180 nan 0.000 0.427 92 S N 5.108 120.567 115.700 -0.402 0.000 2.575 92 S HA 0.358 4.828 4.470 -0.001 0.000 0.278 92 S C -0.588 173.723 174.600 -0.481 0.000 1.139 92 S CA -0.907 57.054 58.200 -0.398 0.000 0.954 92 S CB 1.385 64.475 63.200 -0.183 0.000 1.054 92 S HN 0.576 nan 8.310 nan 0.000 0.483 93 N N 1.764 120.169 118.700 -0.493 0.000 2.756 93 N HA -0.182 4.557 4.740 -0.001 0.000 0.248 93 N C -0.345 174.907 175.510 -0.431 0.000 1.062 93 N CA 0.975 53.803 53.050 -0.369 0.000 0.696 93 N CB -1.921 36.435 38.487 -0.218 0.000 0.946 93 N HN 0.977 nan 8.380 nan 0.000 0.548 94 N N -1.443 116.808 118.700 -0.747 0.000 2.696 94 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 94 N C -0.967 174.382 175.510 -0.269 0.000 1.090 94 N CA 1.438 54.190 53.050 -0.497 0.000 0.716 94 N CB -0.132 38.273 38.487 -0.135 0.000 1.020 94 N HN 0.472 nan 8.380 nan 0.000 0.548 95 K N -0.058 120.092 120.400 -0.416 0.000 2.469 95 K HA 0.511 4.831 4.320 -0.001 0.000 0.254 95 K C -0.855 175.672 176.600 -0.122 0.000 0.939 95 K CA -0.867 55.320 56.287 -0.167 0.000 0.812 95 K CB 2.067 34.481 32.500 -0.143 0.000 1.301 95 K HN 0.026 nan 8.250 nan 0.000 0.433 96 L N 2.384 123.599 121.223 -0.012 0.000 2.262 96 L HA 0.377 4.716 4.340 -0.001 0.000 0.288 96 L C -1.175 175.593 176.870 -0.169 0.000 1.035 96 L CA -0.573 54.230 54.840 -0.062 0.000 0.820 96 L CB 1.297 43.318 42.059 -0.064 0.000 1.204 96 L HN 0.296 nan 8.230 nan 0.000 0.424 97 V N 5.811 125.599 119.914 -0.211 0.000 2.417 97 V HA 0.454 4.574 4.120 -0.001 0.000 0.291 97 V C -0.229 175.734 176.094 -0.219 0.000 1.024 97 V CA -0.512 61.707 62.300 -0.134 0.000 0.861 97 V CB 1.336 33.122 31.823 -0.062 0.000 0.985 97 V HN 0.466 nan 8.190 nan 0.000 0.436 98 F N 2.019 121.974 119.950 0.009 0.000 2.397 98 F HA 0.710 5.236 4.527 -0.001 0.000 0.331 98 F C 1.160 177.003 175.800 0.072 0.000 1.090 98 F CA -0.050 57.970 58.000 0.034 0.000 1.065 98 F CB 1.306 40.318 39.000 0.020 0.000 1.184 98 F HN 0.605 nan 8.300 nan 0.000 0.499 99 G N 0.219 109.202 108.800 0.306 0.000 2.588 99 G HA2 0.390 4.349 3.960 -0.001 0.000 0.281 99 G HA3 0.390 4.349 3.960 -0.001 0.000 0.281 99 G C 0.931 176.032 174.900 0.334 0.000 1.236 99 G CA -0.334 44.900 45.100 0.223 0.000 0.969 99 G HN 0.902 nan 8.290 nan 0.000 0.504 100 G N -1.522 107.412 108.800 0.222 0.000 2.744 100 G HA2 0.470 4.430 3.960 -0.001 0.000 0.211 100 G HA3 0.470 4.430 3.960 -0.001 0.000 0.211 100 G C 0.973 175.963 174.900 0.150 0.000 1.143 100 G CA 0.942 46.178 45.100 0.226 0.000 0.788 100 G HN 1.956 nan 8.290 nan 0.000 0.534 101 G N -1.482 107.302 108.800 -0.027 0.000 2.721 101 G HA2 0.085 4.044 3.960 -0.001 0.000 0.686 101 G HA3 0.085 4.044 3.960 -0.001 0.000 0.686 101 G C -0.514 174.235 174.900 -0.252 0.000 1.236 101 G CA -0.361 44.393 45.100 -0.576 0.000 0.786 101 G HN 0.568 nan 8.290 nan 0.000 0.616 102 T N 2.756 117.206 114.554 -0.173 0.000 2.786 102 T HA 0.508 4.858 4.350 -0.001 0.000 0.283 102 T C 0.320 175.022 174.700 0.002 0.000 0.992 102 T CA -0.675 61.416 62.100 -0.015 0.000 0.954 102 T CB 1.256 70.180 68.868 0.093 0.000 0.934 102 T HN 0.605 nan 8.240 nan 0.000 0.440 103 K N 2.840 123.235 120.400 -0.008 0.000 2.292 103 K HA 0.330 4.649 4.320 -0.001 0.000 0.290 103 K C -0.532 176.103 176.600 0.058 0.000 1.083 103 K CA -0.701 55.592 56.287 0.011 0.000 0.918 103 K CB 0.551 33.045 32.500 -0.010 0.000 1.089 103 K HN 0.284 nan 8.250 nan 0.000 0.473 104 L N 3.340 124.643 121.223 0.134 0.000 2.257 104 L HA 0.229 4.569 4.340 -0.001 0.000 0.290 104 L C -0.177 176.756 176.870 0.105 0.000 1.044 104 L CA 0.447 55.367 54.840 0.134 0.000 0.810 104 L CB 1.181 43.377 42.059 0.228 0.000 1.193 104 L HN 0.511 nan 8.230 nan 0.000 0.425 105 T N 4.814 119.402 114.554 0.056 0.000 2.902 105 T HA 0.607 4.956 4.350 -0.001 0.000 0.287 105 T C -0.540 174.199 174.700 0.066 0.000 1.048 105 T CA -0.524 61.605 62.100 0.048 0.000 0.941 105 T CB 0.772 69.634 68.868 -0.010 0.000 1.432 105 T HN 0.456 nan 8.240 nan 0.000 0.586 106 L N 0.900 122.219 121.223 0.160 0.000 2.471 106 L HA 0.497 4.837 4.340 -0.001 0.000 0.263 106 L C 0.901 177.884 176.870 0.189 0.000 0.985 106 L CA -0.719 54.281 54.840 0.265 0.000 0.868 106 L CB 1.468 43.649 42.059 0.203 0.000 1.203 106 L HN 0.885 nan 8.230 nan 0.000 0.429 107 G N 2.320 111.235 108.800 0.192 0.000 3.126 107 G HA2 0.223 4.183 3.960 -0.001 0.000 0.224 107 G HA3 0.223 4.183 3.960 -0.001 0.000 0.224 107 G C 0.156 174.986 174.900 -0.116 0.000 1.142 107 G CA 0.195 45.312 45.100 0.029 0.000 0.759 107 G HN 0.616 nan 8.290 nan 0.000 0.550 108 Q N -0.898 118.757 119.800 -0.242 0.000 2.630 108 Q HA 0.490 4.830 4.340 -0.001 0.000 0.295 108 Q C -3.284 172.589 176.000 -0.212 0.000 0.944 108 Q CA -1.897 53.713 55.803 -0.321 0.000 0.766 108 Q CB 0.946 29.359 28.738 -0.541 0.000 1.471 108 Q HN -0.131 nan 8.270 nan 0.000 0.416 109 P HA 0.059 nan 4.420 nan 0.000 0.267 109 P C -1.006 176.375 177.300 0.136 0.000 1.200 109 P CA -0.042 63.068 63.100 0.018 0.000 0.772 109 P CB 0.468 32.168 31.700 -0.000 0.000 0.855 110 K N 0.984 121.521 120.400 0.228 0.000 2.319 110 K HA 0.374 4.694 4.320 -0.001 0.000 0.265 110 K C 0.205 176.956 176.600 0.251 0.000 1.000 110 K CA 0.227 56.717 56.287 0.339 0.000 0.943 110 K CB 0.333 32.980 32.500 0.245 0.000 0.950 110 K HN 0.313 nan 8.250 nan 0.000 0.485 111 S N 1.044 116.923 115.700 0.298 0.000 2.614 111 S HA 0.202 4.671 4.470 -0.001 0.000 0.275 111 S C -0.835 173.810 174.600 0.075 0.000 1.161 111 S CA -0.860 57.440 58.200 0.166 0.000 0.969 111 S CB 0.897 64.182 63.200 0.141 0.000 1.059 111 S HN 0.612 nan 8.310 nan 0.000 0.482 112 S N 5.188 120.918 115.700 0.049 0.000 2.585 112 S HA 0.535 5.005 4.470 -0.001 0.000 0.273 112 S C -2.499 172.074 174.600 -0.044 0.000 1.339 112 S CA -0.875 57.313 58.200 -0.019 0.000 1.028 112 S CB 0.246 63.493 63.200 0.078 0.000 0.906 112 S HN 0.647 nan 8.310 nan 0.000 0.528 113 P HA 0.217 nan 4.420 nan 0.000 0.274 113 P C -0.730 176.578 177.300 0.013 0.000 1.231 113 P CA -0.323 62.774 63.100 -0.006 0.000 0.790 113 P CB 0.537 32.126 31.700 -0.185 0.000 0.951 114 T N 1.662 116.246 114.554 0.050 0.000 2.767 114 T HA 0.351 4.700 4.350 -0.001 0.000 0.284 114 T C -0.074 174.623 174.700 -0.005 0.000 0.973 114 T CA -0.297 61.814 62.100 0.018 0.000 0.996 114 T CB 0.474 69.360 68.868 0.029 0.000 0.927 114 T HN 0.094 nan 8.240 nan 0.000 0.456 115 V N 3.853 123.737 119.914 -0.050 0.000 2.513 115 V HA 0.622 4.741 4.120 -0.001 0.000 0.299 115 V C 0.136 176.156 176.094 -0.124 0.000 1.035 115 V CA -0.690 61.555 62.300 -0.092 0.000 0.889 115 V CB 2.122 33.866 31.823 -0.133 0.000 0.988 115 V HN 0.923 nan 8.190 nan 0.000 0.440 116 T N 5.480 119.935 114.554 -0.165 0.000 2.881 116 T HA 0.596 4.945 4.350 -0.001 0.000 0.290 116 T C -1.086 173.388 174.700 -0.378 0.000 1.000 116 T CA -0.310 61.614 62.100 -0.293 0.000 0.978 116 T CB 1.517 70.183 68.868 -0.338 0.000 0.997 116 T HN 0.425 nan 8.240 nan 0.000 0.443 117 L N 4.023 125.005 121.223 -0.402 0.000 2.333 117 L HA 0.756 5.096 4.340 -0.001 0.000 0.280 117 L C -1.764 174.918 176.870 -0.313 0.000 1.004 117 L CA -0.562 54.121 54.840 -0.262 0.000 0.820 117 L CB 0.476 42.466 42.059 -0.115 0.000 1.247 117 L HN 0.500 nan 8.230 nan 0.000 0.416 118 F N 6.315 126.307 119.950 0.070 0.000 2.469 118 F HA 0.703 5.229 4.527 -0.001 0.000 0.332 118 F C -1.962 173.860 175.800 0.037 0.000 1.103 118 F CA -1.870 56.161 58.000 0.051 0.000 0.979 118 F CB 1.343 40.367 39.000 0.039 0.000 1.137 118 F HN 0.412 nan 8.300 nan 0.000 0.463 119 P HA 0.334 nan 4.420 nan 0.000 0.280 119 P C -2.804 174.410 177.300 -0.144 0.000 1.272 119 P CA -2.022 61.086 63.100 0.014 0.000 0.819 119 P CB 0.581 32.346 31.700 0.109 0.000 1.122 120 P HA 0.049 nan 4.420 nan 0.000 0.268 120 P C 0.217 177.346 177.300 -0.285 0.000 1.205 120 P CA 0.276 63.096 63.100 -0.468 0.000 0.771 120 P CB 0.136 31.298 31.700 -0.897 0.000 0.858 121 S N 1.041 116.628 115.700 -0.189 0.000 2.592 121 S HA 0.128 4.598 4.470 -0.001 0.000 0.271 121 S C 1.218 175.751 174.600 -0.112 0.000 1.326 121 S CA -0.254 57.875 58.200 -0.118 0.000 1.024 121 S CB 0.581 63.722 63.200 -0.097 0.000 0.921 121 S HN 0.307 nan 8.310 nan 0.000 0.527 122 S N 1.052 116.716 115.700 -0.061 0.000 2.383 122 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 122 S C 1.724 176.297 174.600 -0.044 0.000 1.030 122 S CA 1.482 59.660 58.200 -0.037 0.000 1.002 122 S CB -0.577 62.619 63.200 -0.007 0.000 0.829 122 S HN 0.905 nan 8.310 nan 0.000 0.467 123 E N 0.938 121.109 120.200 -0.049 0.000 2.077 123 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 123 E C 2.164 178.729 176.600 -0.058 0.000 0.989 123 E CA 1.140 57.512 56.400 -0.046 0.000 0.800 123 E CB -0.077 29.596 29.700 -0.045 0.000 0.746 123 E HN 0.634 nan 8.360 nan 0.000 0.452 124 E N 0.283 120.433 120.200 -0.083 0.000 2.072 124 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 124 E C 2.288 178.830 176.600 -0.097 0.000 0.982 124 E CA 0.533 56.876 56.400 -0.095 0.000 0.803 124 E CB -0.033 29.591 29.700 -0.125 0.000 0.755 124 E HN 0.304 nan 8.360 nan 0.000 0.453 125 L N 0.800 121.953 121.223 -0.116 0.000 2.127 125 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 125 L C 2.440 179.290 176.870 -0.034 0.000 1.089 125 L CA 0.989 55.772 54.840 -0.094 0.000 0.757 125 L CB -0.237 41.770 42.059 -0.087 0.000 0.899 125 L HN 0.106 nan 8.230 nan 0.000 0.434 126 S N -1.077 114.605 115.700 -0.029 0.000 2.474 126 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 126 S C 1.787 176.379 174.600 -0.014 0.000 0.997 126 S CA 1.480 59.673 58.200 -0.013 0.000 0.949 126 S CB -0.298 62.895 63.200 -0.013 0.000 0.766 126 S HN 0.639 nan 8.310 nan 0.000 0.517 127 T N -1.309 113.230 114.554 -0.026 0.000 3.122 127 T HA 0.600 4.950 4.350 -0.001 0.000 0.250 127 T C 0.855 175.544 174.700 -0.018 0.000 1.067 127 T CA 0.478 62.564 62.100 -0.023 0.000 0.966 127 T CB -0.104 68.744 68.868 -0.033 0.000 1.002 127 T HN 0.472 nan 8.240 nan 0.000 0.542 128 A N 0.373 123.187 122.820 -0.011 0.000 2.925 128 A HA -0.103 4.216 4.320 -0.001 0.000 0.265 128 A C 0.169 177.750 177.584 -0.006 0.000 1.419 128 A CA 0.659 52.698 52.037 0.004 0.000 0.807 128 A CB -2.073 16.933 19.000 0.009 0.000 1.043 128 A HN 0.491 nan 8.150 nan 0.000 0.600 129 K N -1.047 119.331 120.400 -0.036 0.000 2.435 129 K HA 0.844 5.164 4.320 -0.001 0.000 0.251 129 K C -0.469 176.060 176.600 -0.118 0.000 0.954 129 K CA 0.169 56.422 56.287 -0.057 0.000 0.820 129 K CB 2.355 34.816 32.500 -0.064 0.000 1.292 129 K HN 1.317 nan 8.250 nan 0.000 0.436 130 A N 1.298 124.035 122.820 -0.137 0.000 2.414 130 A HA 0.565 4.885 4.320 -0.001 0.000 0.286 130 A C -1.041 176.410 177.584 -0.223 0.000 1.073 130 A CA -0.550 51.319 52.037 -0.281 0.000 0.727 130 A CB 1.068 19.852 19.000 -0.360 0.000 1.215 130 A HN 0.463 nan 8.150 nan 0.000 0.430 131 T N 3.220 117.634 114.554 -0.233 0.000 2.809 131 T HA 0.539 4.889 4.350 -0.001 0.000 0.284 131 T C -0.538 174.094 174.700 -0.113 0.000 0.992 131 T CA -0.203 61.816 62.100 -0.135 0.000 0.957 131 T CB 0.639 69.466 68.868 -0.069 0.000 0.942 131 T HN 0.414 nan 8.240 nan 0.000 0.439 132 L N 3.406 124.579 121.223 -0.084 0.000 2.334 132 L HA 0.611 4.951 4.340 -0.001 0.000 0.277 132 L C -0.236 176.774 176.870 0.233 0.000 1.075 132 L CA -0.491 54.381 54.840 0.053 0.000 0.804 132 L CB 1.404 43.536 42.059 0.123 0.000 1.174 132 L HN 0.372 nan 8.230 nan 0.000 0.438 133 V N 1.700 121.808 119.914 0.322 0.000 2.409 133 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 133 V C -0.617 175.646 176.094 0.283 0.000 1.020 133 V CA -0.644 61.839 62.300 0.306 0.000 0.848 133 V CB 1.686 33.719 31.823 0.349 0.000 0.990 133 V HN 0.866 nan 8.190 nan 0.000 0.430 134 c N 5.929 124.624 118.600 0.159 0.000 2.264 134 c HA 0.690 5.260 4.570 -0.001 0.000 0.322 134 c C 0.852 174.917 174.090 -0.042 0.000 1.210 134 c CA -0.317 56.019 56.329 0.012 0.000 1.539 134 c CB -0.216 42.217 42.510 -0.129 0.000 2.167 134 c HN 1.027 nan 8.230 nan 0.000 0.463 135 T N 4.209 118.760 114.554 -0.005 0.000 2.882 135 T HA 0.698 5.048 4.350 -0.001 0.000 0.287 135 T C -0.542 174.166 174.700 0.013 0.000 0.992 135 T CA -0.443 61.678 62.100 0.036 0.000 1.076 135 T CB 0.790 69.732 68.868 0.125 0.000 0.961 135 T HN 0.586 nan 8.240 nan 0.000 0.490 136 I N 3.178 123.793 120.570 0.076 0.000 2.468 136 I HA 0.446 4.616 4.170 -0.001 0.000 0.285 136 I C 0.268 176.564 176.117 0.297 0.000 1.039 136 I CA -0.768 60.607 61.300 0.125 0.000 1.074 136 I CB 2.086 40.124 38.000 0.063 0.000 1.228 136 I HN 0.970 nan 8.210 nan 0.000 0.436 137 T N -0.333 114.371 114.554 0.251 0.000 2.887 137 T HA 0.403 4.753 4.350 -0.001 0.000 0.292 137 T C -0.276 174.542 174.700 0.197 0.000 1.087 137 T CA -0.691 61.529 62.100 0.199 0.000 1.009 137 T CB 1.863 70.786 68.868 0.092 0.000 1.203 137 T HN 0.591 nan 8.240 nan 0.000 0.518 138 D N 0.461 120.888 120.400 0.044 0.000 2.689 138 D HA -0.136 4.504 4.640 -0.001 0.000 0.237 138 D C -0.379 175.983 176.300 0.103 0.000 1.148 138 D CA 1.021 55.036 54.000 0.025 0.000 0.656 138 D CB -1.594 39.228 40.800 0.037 0.000 1.050 138 D HN 0.626 nan 8.370 nan 0.000 0.426 139 F N -1.214 118.761 119.950 0.041 0.000 2.507 139 F HA 0.754 5.281 4.527 -0.001 0.000 0.327 139 F C -0.587 175.330 175.800 0.195 0.000 1.068 139 F CA -1.448 56.521 58.000 -0.052 0.000 0.965 139 F CB 1.487 40.308 39.000 -0.298 0.000 1.192 139 F HN -0.097 nan 8.300 nan 0.000 0.476 140 Y N 2.037 122.489 120.300 0.254 0.000 2.436 140 Y HA 0.498 5.048 4.550 -0.000 0.000 0.327 140 Y C -3.043 173.126 175.900 0.448 0.000 1.138 140 Y CA -2.339 55.965 58.100 0.340 0.000 1.042 140 Y CB 2.395 40.977 38.460 0.204 0.000 1.302 140 Y HN 0.434 nan 8.280 nan 0.000 0.439 141 P HA 0.193 nan 4.420 nan 0.000 0.274 141 P C -0.115 177.105 177.300 -0.133 0.000 1.260 141 P CA 0.089 62.795 63.100 -0.656 0.000 0.793 141 P CB 0.703 32.115 31.700 -0.481 0.000 1.048 142 G N -0.265 108.189 108.800 -0.577 0.000 3.541 142 G HA2 0.359 4.318 3.960 -0.001 0.000 0.253 142 G HA3 0.359 4.318 3.960 -0.001 0.000 0.253 142 G C -0.759 174.038 174.900 -0.171 0.000 1.017 142 G CA 0.061 44.738 45.100 -0.705 0.000 1.832 142 G HN 0.281 nan 8.290 nan 0.000 0.649 143 V N 0.751 120.701 119.914 0.060 0.000 2.524 143 V HA 0.584 4.703 4.120 -0.001 0.000 0.297 143 V C -0.233 175.863 176.094 0.003 0.000 1.035 143 V CA -0.722 61.577 62.300 -0.002 0.000 0.867 143 V CB 1.758 33.532 31.823 -0.083 0.000 1.004 143 V HN 0.432 nan 8.190 nan 0.000 0.426 144 V N 1.824 121.699 119.914 -0.065 0.000 3.159 144 V HA 1.010 5.130 4.120 -0.001 0.000 0.308 144 V C -0.390 175.645 176.094 -0.098 0.000 1.190 144 V CA -0.583 61.631 62.300 -0.144 0.000 1.037 144 V CB 2.397 33.983 31.823 -0.395 0.000 1.060 144 V HN 0.883 nan 8.190 nan 0.000 0.437 145 T N -0.595 113.901 114.554 -0.097 0.000 2.876 145 T HA 0.845 5.194 4.350 -0.001 0.000 0.289 145 T C -0.810 173.842 174.700 -0.080 0.000 1.014 145 T CA -0.725 61.338 62.100 -0.062 0.000 0.986 145 T CB 1.587 70.428 68.868 -0.045 0.000 1.021 145 T HN 1.069 nan 8.240 nan 0.000 0.458 146 V N 2.158 122.045 119.914 -0.045 0.000 2.628 146 V HA 0.600 4.719 4.120 -0.001 0.000 0.306 146 V C -0.872 175.213 176.094 -0.016 0.000 1.045 146 V CA -0.776 61.482 62.300 -0.070 0.000 0.905 146 V CB 1.892 33.692 31.823 -0.038 0.000 0.997 146 V HN 1.001 nan 8.190 nan 0.000 0.436 147 D N 2.333 122.676 120.400 -0.095 0.000 2.780 147 D HA 0.389 5.028 4.640 -0.001 0.000 0.242 147 D C -1.433 174.816 176.300 -0.085 0.000 1.135 147 D CA -0.184 53.810 54.000 -0.009 0.000 0.859 147 D CB 2.495 43.278 40.800 -0.030 0.000 1.530 147 D HN 0.434 nan 8.370 nan 0.000 0.493 148 W N 1.356 122.651 121.300 -0.008 0.000 2.627 148 W HA 0.427 5.087 4.660 -0.001 0.000 0.339 148 W C 0.287 176.795 176.519 -0.018 0.000 1.058 148 W CA -0.611 56.737 57.345 0.004 0.000 1.223 148 W CB 1.688 31.169 29.460 0.035 0.000 1.389 148 W HN -0.096 nan 8.180 nan 0.000 0.541 149 K N 1.765 122.289 120.400 0.207 0.000 2.482 149 K HA 0.586 4.906 4.320 -0.001 0.000 0.251 149 K C -1.566 175.037 176.600 0.005 0.000 0.936 149 K CA -0.999 55.328 56.287 0.067 0.000 0.791 149 K CB 2.616 35.119 32.500 0.005 0.000 1.213 149 K HN 0.138 nan 8.250 nan 0.000 0.428 150 V N 3.417 123.250 119.914 -0.134 0.000 2.334 150 V HA 0.121 4.241 4.120 -0.001 0.000 0.281 150 V C -0.235 175.689 176.094 -0.284 0.000 1.016 150 V CA -0.508 61.565 62.300 -0.378 0.000 0.832 150 V CB 1.108 32.528 31.823 -0.671 0.000 0.999 150 V HN 0.888 nan 8.190 nan 0.000 0.439 151 D N 4.629 124.891 120.400 -0.231 0.000 2.723 151 D HA -0.205 4.434 4.640 -0.001 0.000 0.236 151 D C 1.324 177.574 176.300 -0.083 0.000 1.138 151 D CA 1.595 55.518 54.000 -0.129 0.000 0.676 151 D CB -1.001 39.738 40.800 -0.102 0.000 1.069 151 D HN 1.328 nan 8.370 nan 0.000 0.430 152 G N -1.068 107.688 108.800 -0.073 0.000 2.225 152 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 152 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 152 G C 0.459 175.334 174.900 -0.043 0.000 0.988 152 G CA 0.954 46.025 45.100 -0.049 0.000 0.625 152 G HN 1.048 nan 8.290 nan 0.000 0.527 153 T N 0.073 114.593 114.554 -0.056 0.000 2.795 153 T HA 0.644 4.994 4.350 -0.001 0.000 0.282 153 T C -2.503 172.178 174.700 -0.032 0.000 0.980 153 T CA -1.801 60.274 62.100 -0.041 0.000 1.012 153 T CB 2.608 71.449 68.868 -0.044 0.000 0.936 153 T HN 0.067 nan 8.240 nan 0.000 0.457 154 P HA 0.293 nan 4.420 nan 0.000 0.266 154 P C -0.832 176.482 177.300 0.023 0.000 1.195 154 P CA -0.433 62.681 63.100 0.022 0.000 0.768 154 P CB 0.677 32.390 31.700 0.021 0.000 0.838 155 V N 3.043 122.994 119.914 0.061 0.000 2.686 155 V HA 0.450 4.570 4.120 -0.001 0.000 0.306 155 V C 0.519 176.651 176.094 0.063 0.000 1.065 155 V CA 0.088 62.411 62.300 0.038 0.000 0.894 155 V CB 2.049 33.873 31.823 0.001 0.000 1.004 155 V HN 0.735 nan 8.190 nan 0.000 0.424 156 T N 2.935 117.508 114.554 0.032 0.000 2.958 156 T HA 0.454 4.804 4.350 -0.001 0.000 0.256 156 T C 0.762 175.461 174.700 -0.002 0.000 0.983 156 T CA 0.576 62.695 62.100 0.031 0.000 0.924 156 T CB 0.362 69.257 68.868 0.044 0.000 1.136 156 T HN 1.372 nan 8.240 nan 0.000 0.506 157 A N 1.088 123.905 122.820 -0.004 0.000 2.492 157 A HA 0.559 4.878 4.320 -0.001 0.000 0.254 157 A C 1.681 179.245 177.584 -0.032 0.000 1.091 157 A CA 0.356 52.389 52.037 -0.007 0.000 0.768 157 A CB -1.098 17.907 19.000 0.007 0.000 1.028 157 A HN 1.560 nan 8.150 nan 0.000 0.498 158 G N 1.280 110.061 108.800 -0.031 0.000 2.148 158 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 158 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 158 G C 0.169 175.013 174.900 -0.094 0.000 0.981 158 G CA 0.494 45.563 45.100 -0.051 0.000 0.670 158 G HN 0.950 nan 8.290 nan 0.000 0.528 159 M N 0.659 120.205 119.600 -0.089 0.000 2.336 159 M HA 0.633 5.112 4.480 -0.001 0.000 0.342 159 M C -1.053 175.254 176.300 0.012 0.000 1.128 159 M CA -0.255 54.976 55.300 -0.115 0.000 1.016 159 M CB 1.329 33.831 32.600 -0.164 0.000 1.665 159 M HN 0.074 nan 8.290 nan 0.000 0.445 160 E N 2.757 123.008 120.200 0.084 0.000 2.308 160 E HA 0.500 4.850 4.350 -0.001 0.000 0.275 160 E C -1.367 175.376 176.600 0.237 0.000 0.890 160 E CA -0.422 56.069 56.400 0.152 0.000 0.754 160 E CB 2.370 32.156 29.700 0.143 0.000 1.207 160 E HN 0.598 nan 8.360 nan 0.000 0.426 161 T N 1.187 115.858 114.554 0.194 0.000 2.861 161 T HA 0.421 4.771 4.350 -0.001 0.000 0.287 161 T C 0.174 174.974 174.700 0.167 0.000 1.003 161 T CA -0.738 61.471 62.100 0.182 0.000 0.977 161 T CB 1.485 70.440 68.868 0.146 0.000 0.996 161 T HN 0.548 nan 8.240 nan 0.000 0.448 162 T N 1.573 116.234 114.554 0.177 0.000 2.788 162 T HA 0.376 4.726 4.350 -0.001 0.000 0.287 162 T C 0.121 174.906 174.700 0.142 0.000 1.007 162 T CA -0.875 61.327 62.100 0.170 0.000 1.005 162 T CB 0.510 69.492 68.868 0.190 0.000 1.012 162 T HN 0.304 nan 8.240 nan 0.000 0.530 163 Q N 1.513 121.394 119.800 0.134 0.000 2.312 163 Q HA 0.385 4.725 4.340 -0.001 0.000 0.236 163 Q C -2.121 173.977 176.000 0.162 0.000 0.965 163 Q CA -2.038 53.840 55.803 0.126 0.000 0.894 163 Q CB 0.562 29.365 28.738 0.109 0.000 1.225 163 Q HN 0.609 nan 8.270 nan 0.000 0.478 164 P HA 0.115 nan 4.420 nan 0.000 0.278 164 P C -0.940 176.515 177.300 0.258 0.000 1.238 164 P CA -0.195 63.058 63.100 0.255 0.000 0.794 164 P CB 1.020 32.849 31.700 0.215 0.000 0.955 165 S N 0.728 116.593 115.700 0.276 0.000 2.569 165 S HA 0.467 4.937 4.470 -0.001 0.000 0.280 165 S C -0.523 174.122 174.600 0.075 0.000 1.111 165 S CA -1.012 57.307 58.200 0.198 0.000 0.887 165 S CB 1.804 65.068 63.200 0.107 0.000 1.095 165 S HN 0.368 nan 8.310 nan 0.000 0.476 166 K N 1.151 121.490 120.400 -0.102 0.000 2.298 166 K HA 0.223 4.542 4.320 -0.001 0.000 0.280 166 K C 0.045 176.498 176.600 -0.245 0.000 1.032 166 K CA -0.145 55.893 56.287 -0.414 0.000 0.958 166 K CB 0.503 32.787 32.500 -0.359 0.000 0.978 166 K HN 0.662 nan 8.250 nan 0.000 0.472 167 Q N 0.444 120.075 119.800 -0.282 0.000 2.185 167 Q HA 0.079 4.418 4.340 -0.001 0.000 0.225 167 Q C 1.292 177.205 176.000 -0.143 0.000 0.983 167 Q CA -0.310 55.394 55.803 -0.165 0.000 0.950 167 Q CB 1.266 29.913 28.738 -0.151 0.000 1.176 167 Q HN 0.829 nan 8.270 nan 0.000 0.510 168 S N 0.336 115.979 115.700 -0.095 0.000 2.399 168 S HA -0.173 4.297 4.470 -0.001 0.000 0.231 168 S C 1.098 175.645 174.600 -0.088 0.000 1.022 168 S CA 1.566 59.719 58.200 -0.079 0.000 0.983 168 S CB -0.377 62.792 63.200 -0.053 0.000 0.803 168 S HN 0.759 nan 8.310 nan 0.000 0.480 169 N N 2.323 120.965 118.700 -0.097 0.000 2.370 169 N HA 0.107 4.846 4.740 -0.001 0.000 0.198 169 N C -0.109 175.322 175.510 -0.132 0.000 1.156 169 N CA -0.042 52.949 53.050 -0.097 0.000 0.839 169 N CB -0.850 37.589 38.487 -0.080 0.000 0.989 169 N HN 0.351 nan 8.380 nan 0.000 0.468 173 Y N 1.066 121.107 120.300 -0.431 0.000 2.549 173 Y HA 0.608 5.157 4.550 -0.001 0.000 0.339 173 Y C 0.076 175.379 175.900 -0.994 0.000 1.053 173 Y CA -0.881 56.779 58.100 -0.733 0.000 1.105 173 Y CB 1.889 39.782 38.460 -0.944 0.000 1.258 173 Y HN 0.471 nan 8.280 nan 0.000 0.478 174 M N 1.294 120.698 119.600 -0.327 0.000 2.550 174 M HA 1.021 5.500 4.480 -0.001 0.000 0.292 174 M C -1.649 174.809 176.300 0.263 0.000 1.221 174 M CA -0.767 54.538 55.300 0.010 0.000 0.873 174 M CB 2.873 35.493 32.600 0.033 0.000 1.727 174 M HN 0.637 nan 8.290 nan 0.000 0.459 175 A N 0.930 123.974 122.820 0.373 0.000 2.599 175 A HA 0.921 5.241 4.320 -0.001 0.000 0.290 175 A C -1.360 176.319 177.584 0.159 0.000 1.101 175 A CA -0.682 51.524 52.037 0.282 0.000 0.674 175 A CB 1.816 21.018 19.000 0.336 0.000 1.277 175 A HN 0.857 nan 8.150 nan 0.000 0.419 176 S N -0.492 115.260 115.700 0.087 0.000 2.564 176 S HA 0.835 5.305 4.470 -0.001 0.000 0.274 176 S C -0.691 173.825 174.600 -0.141 0.000 1.124 176 S CA -0.461 57.697 58.200 -0.069 0.000 0.869 176 S CB 1.804 64.933 63.200 -0.119 0.000 1.105 176 S HN 1.215 nan 8.310 nan 0.000 0.472 177 S N 0.773 116.322 115.700 -0.251 0.000 2.536 177 S HA 0.804 5.274 4.470 -0.001 0.000 0.287 177 S C -2.110 172.405 174.600 -0.143 0.000 1.101 177 S CA -0.472 57.718 58.200 -0.017 0.000 0.950 177 S CB 0.599 63.977 63.200 0.297 0.000 1.056 177 S HN 0.545 nan 8.310 nan 0.000 0.481 178 Y N 2.229 122.674 120.300 0.242 0.000 2.425 178 Y HA 0.684 5.234 4.550 -0.001 0.000 0.344 178 Y C -0.619 175.071 175.900 -0.349 0.000 0.969 178 Y CA -0.955 57.159 58.100 0.023 0.000 1.052 178 Y CB 1.721 40.182 38.460 0.002 0.000 1.215 178 Y HN 0.526 nan 8.280 nan 0.000 0.451 179 L N 2.950 123.874 121.223 -0.497 0.000 2.343 179 L HA 0.678 5.017 4.340 -0.001 0.000 0.278 179 L C -0.806 175.892 176.870 -0.287 0.000 0.996 179 L CA -0.099 54.328 54.840 -0.688 0.000 0.831 179 L CB 1.411 42.676 42.059 -1.323 0.000 1.232 179 L HN 0.656 nan 8.230 nan 0.000 0.413 180 T N 5.956 120.410 114.554 -0.166 0.000 2.797 180 T HA 0.808 5.158 4.350 -0.001 0.000 0.279 180 T C -0.618 174.059 174.700 -0.038 0.000 0.991 180 T CA -0.280 61.766 62.100 -0.090 0.000 0.979 180 T CB 1.242 70.066 68.868 -0.074 0.000 0.943 180 T HN 0.363 nan 8.240 nan 0.000 0.444 181 L N 1.364 122.588 121.223 0.003 0.000 2.389 181 L HA 0.688 5.027 4.340 -0.001 0.000 0.249 181 L C 0.709 177.615 176.870 0.060 0.000 1.083 181 L CA -1.186 53.697 54.840 0.070 0.000 0.876 181 L CB 0.895 43.066 42.059 0.187 0.000 1.489 181 L HN 0.687 nan 8.230 nan 0.000 0.412 182 T N -2.294 112.313 114.554 0.088 0.000 2.849 182 T HA 0.532 4.881 4.350 -0.001 0.000 0.284 182 T C 1.098 175.869 174.700 0.119 0.000 1.004 182 T CA -0.035 62.108 62.100 0.071 0.000 1.021 182 T CB 1.227 70.134 68.868 0.065 0.000 1.013 182 T HN 0.716 nan 8.240 nan 0.000 0.527 183 A N 1.397 124.272 122.820 0.092 0.000 1.933 183 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 183 A C 2.520 180.244 177.584 0.232 0.000 1.175 183 A CA 0.768 52.896 52.037 0.152 0.000 0.628 183 A CB -0.577 18.476 19.000 0.088 0.000 0.814 183 A HN 0.758 nan 8.150 nan 0.000 0.444 184 R N -0.211 120.372 120.500 0.138 0.000 2.081 184 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 184 R C 2.384 178.742 176.300 0.096 0.000 1.131 184 R CA 1.482 57.642 56.100 0.101 0.000 0.960 184 R CB -1.263 29.071 30.300 0.057 0.000 0.856 184 R HN 0.528 nan 8.270 nan 0.000 0.436 185 A N 1.390 124.286 122.820 0.127 0.000 1.930 185 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 185 A C 2.003 179.722 177.584 0.226 0.000 1.175 185 A CA 1.066 53.177 52.037 0.123 0.000 0.627 185 A CB -0.985 18.120 19.000 0.175 0.000 0.815 185 A HN 0.659 nan 8.150 nan 0.000 0.443 186 W N 1.415 122.802 121.300 0.145 0.000 2.342 186 W HA -0.183 4.477 4.660 -0.001 0.000 0.297 186 W C 1.099 177.747 176.519 0.215 0.000 1.213 186 W CA 1.769 59.254 57.345 0.233 0.000 1.251 186 W CB -0.222 29.284 29.460 0.077 0.000 1.136 186 W HN 0.549 nan 8.180 nan 0.000 0.526 187 E N 0.191 120.361 120.200 -0.049 0.000 2.427 187 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 187 E C 1.893 178.372 176.600 -0.201 0.000 1.028 187 E CA 0.374 56.646 56.400 -0.213 0.000 0.864 187 E CB -0.166 29.512 29.700 -0.037 0.000 0.813 187 E HN 0.262 nan 8.360 nan 0.000 0.514 188 R N 0.617 120.970 120.500 -0.245 0.000 2.320 188 R HA 0.098 4.438 4.340 -0.001 0.000 0.211 188 R C 0.017 175.971 176.300 -0.576 0.000 0.931 188 R CA 0.280 56.149 56.100 -0.386 0.000 1.071 188 R CB 0.216 30.256 30.300 -0.433 0.000 1.025 188 R HN 0.170 nan 8.270 nan 0.000 0.495 189 H N -2.085 116.921 119.070 -0.107 0.000 2.865 189 H HA 0.301 4.856 4.556 -0.001 0.000 0.372 189 H C 0.168 175.373 175.328 -0.206 0.000 1.173 189 H CA -0.765 55.171 56.048 -0.187 0.000 1.147 189 H CB 2.278 31.852 29.762 -0.312 0.000 1.805 189 H HN -0.201 nan 8.280 nan 0.000 0.553 190 S N 0.329 115.980 115.700 -0.081 0.000 2.738 190 S HA 0.026 4.495 4.470 -0.001 0.000 0.216 190 S C 0.749 175.336 174.600 -0.020 0.000 0.968 190 S CA -0.017 58.144 58.200 -0.065 0.000 0.879 190 S CB 0.427 63.596 63.200 -0.051 0.000 0.837 190 S HN 0.488 nan 8.310 nan 0.000 0.622 191 S N 0.695 116.342 115.700 -0.089 0.000 2.480 191 S HA 0.614 5.084 4.470 -0.001 0.000 0.286 191 S C -1.746 172.775 174.600 -0.131 0.000 1.180 191 S CA -0.466 57.725 58.200 -0.014 0.000 1.075 191 S CB 0.127 63.315 63.200 -0.020 0.000 0.996 191 S HN 0.278 nan 8.310 nan 0.000 0.487 192 Y N 2.107 122.465 120.300 0.096 0.000 2.376 192 Y HA 0.577 5.127 4.550 -0.001 0.000 0.340 192 Y C 0.359 176.342 175.900 0.137 0.000 0.965 192 Y CA -0.575 57.631 58.100 0.177 0.000 1.078 192 Y CB 2.123 40.773 38.460 0.318 0.000 1.193 192 Y HN 0.591 nan 8.280 nan 0.000 0.452 193 S N 2.278 118.116 115.700 0.231 0.000 2.538 193 S HA 0.563 5.033 4.470 -0.001 0.000 0.288 193 S C -1.515 172.984 174.600 -0.169 0.000 1.108 193 S CA -0.541 57.679 58.200 0.034 0.000 0.971 193 S CB 0.868 64.058 63.200 -0.017 0.000 1.041 193 S HN 0.839 nan 8.310 nan 0.000 0.483 194 c N 5.482 123.825 118.600 -0.427 0.000 2.298 194 c HA 0.675 5.245 4.570 -0.001 0.000 0.323 194 c C -0.745 173.046 174.090 -0.498 0.000 1.284 194 c CA -0.215 55.590 56.329 -0.874 0.000 1.577 194 c CB -0.048 41.818 42.510 -1.074 0.000 2.249 194 c HN 0.915 nan 8.230 nan 0.000 0.497 195 Q N 4.646 124.180 119.800 -0.444 0.000 2.325 195 Q HA 0.576 4.915 4.340 -0.001 0.000 0.270 195 Q C -1.158 174.685 176.000 -0.261 0.000 1.020 195 Q CA -0.589 55.045 55.803 -0.282 0.000 0.785 195 Q CB 2.362 30.980 28.738 -0.200 0.000 1.259 195 Q HN 0.613 nan 8.270 nan 0.000 0.452 196 V N 2.402 122.178 119.914 -0.230 0.000 2.357 196 V HA 0.336 4.455 4.120 -0.001 0.000 0.284 196 V C -0.129 175.868 176.094 -0.162 0.000 1.018 196 V CA -0.514 61.660 62.300 -0.209 0.000 0.841 196 V CB 1.579 33.261 31.823 -0.235 0.000 0.991 196 V HN 0.747 nan 8.190 nan 0.000 0.437 197 T N 4.841 119.316 114.554 -0.132 0.000 2.767 197 T HA 0.392 4.742 4.350 -0.001 0.000 0.288 197 T C -0.505 174.174 174.700 -0.034 0.000 0.963 197 T CA -0.149 61.900 62.100 -0.086 0.000 1.019 197 T CB 0.204 69.022 68.868 -0.083 0.000 0.923 197 T HN 0.733 nan 8.240 nan 0.000 0.468 198 H N 3.085 122.095 119.070 -0.099 0.000 2.924 198 H HA 0.155 4.711 4.556 -0.001 0.000 0.333 198 H C -0.326 174.996 175.328 -0.010 0.000 0.979 198 H CA -0.382 55.617 56.048 -0.082 0.000 1.326 198 H CB 0.744 30.450 29.762 -0.093 0.000 1.600 198 H HN 0.825 nan 8.280 nan 0.000 0.520 199 E N 3.577 123.572 120.200 -0.342 0.000 2.269 199 E HA -0.252 4.097 4.350 -0.001 0.000 0.223 199 E C 0.896 177.456 176.600 -0.066 0.000 1.244 199 E CA 0.877 57.137 56.400 -0.234 0.000 0.713 199 E CB -1.470 28.048 29.700 -0.304 0.000 1.178 199 E HN 1.147 nan 8.360 nan 0.000 0.370 200 G N 0.156 108.933 108.800 -0.040 0.000 2.234 200 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.260 200 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.260 200 G C 0.028 174.959 174.900 0.053 0.000 0.987 200 G CA 0.859 45.959 45.100 0.000 0.000 0.625 200 G HN 0.630 nan 8.290 nan 0.000 0.532 201 H N 0.952 120.011 119.070 -0.018 0.000 2.459 201 H HA 0.718 5.274 4.556 -0.001 0.000 0.332 201 H C -0.293 175.030 175.328 -0.009 0.000 1.094 201 H CA 0.151 56.197 56.048 -0.002 0.000 1.224 201 H CB 1.359 31.135 29.762 0.024 0.000 1.449 201 H HN 0.088 nan 8.280 nan 0.000 0.484 202 S N 3.025 118.397 115.700 -0.547 0.000 2.437 202 S HA 0.387 4.857 4.470 -0.001 0.000 0.305 202 S C -0.697 173.647 174.600 -0.428 0.000 1.109 202 S CA -0.842 57.135 58.200 -0.371 0.000 1.099 202 S CB 1.177 64.226 63.200 -0.253 0.000 1.004 202 S HN 0.618 nan 8.310 nan 0.000 0.475 203 S N 3.772 119.332 115.700 -0.232 0.000 2.437 203 S HA 0.485 4.954 4.470 -0.001 0.000 0.305 203 S C 0.008 174.512 174.600 -0.159 0.000 1.109 203 S CA -0.939 57.171 58.200 -0.150 0.000 1.099 203 S CB 0.688 63.848 63.200 -0.068 0.000 1.004 203 S HN 0.814 nan 8.310 nan 0.000 0.475 208 T N -0.953 113.579 114.554 -0.037 0.000 2.865 208 T HA 0.877 5.226 4.350 -0.001 0.000 0.294 208 T C -0.726 174.011 174.700 0.061 0.000 1.119 208 T CA -0.876 61.237 62.100 0.022 0.000 1.007 208 T CB 1.684 70.564 68.868 0.020 0.000 1.225 208 T HN 0.471 nan 8.240 nan 0.000 0.515 209 L N -2.021 119.284 121.223 0.135 0.000 2.568 209 L HA 0.929 5.269 4.340 -0.001 0.000 0.257 209 L C -0.997 175.994 176.870 0.201 0.000 1.024 209 L CA -0.971 53.960 54.840 0.152 0.000 0.854 209 L CB 1.645 43.808 42.059 0.174 0.000 1.460 209 L HN 0.682 nan 8.230 nan 0.000 0.409 210 S N 0.004 115.799 115.700 0.160 0.000 2.454 210 S HA 0.507 4.977 4.470 -0.001 0.000 0.306 210 S C 0.683 175.360 174.600 0.129 0.000 1.100 210 S CA -0.582 57.697 58.200 0.133 0.000 1.087 210 S CB 1.799 65.041 63.200 0.072 0.000 1.019 210 S HN 0.856 nan 8.310 nan 0.000 0.480 211 R N 2.343 122.866 120.500 0.038 0.000 2.103 211 R HA -0.102 4.238 4.340 -0.001 0.000 0.242 211 R C 0.989 177.310 176.300 0.035 0.000 1.142 211 R CA 1.563 57.593 56.100 -0.117 0.000 0.960 211 R CB -0.362 29.534 30.300 -0.673 0.000 0.858 211 R HN 0.757 nan 8.270 nan 0.000 0.439 212 A N 0.000 122.823 122.820 0.004 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 212 A CA 0.000 52.055 52.037 0.031 0.000 0.836 212 A CB 0.000 19.004 19.000 0.007 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486