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 2qb9_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 R N -0.393 120.167 120.500 0.099 0.000 2.481 2 R HA 0.216 4.556 4.340 -0.000 0.000 0.396 2 R C 0.062 176.488 176.300 0.210 0.000 0.950 2 R CA 0.481 56.660 56.100 0.131 0.000 1.095 2 R CB -0.425 29.939 30.300 0.107 0.000 1.472 2 R HN 1.445 nan 8.270 nan 0.000 0.628 3 Y N 1.047 121.367 120.300 0.033 0.000 2.749 3 Y HA -0.468 4.082 4.550 -0.000 0.000 0.477 3 Y C -0.362 175.554 175.900 0.026 0.000 1.115 3 Y CA 2.320 60.437 58.100 0.028 0.000 2.869 3 Y CB -1.038 37.438 38.460 0.027 0.000 1.077 3 Y HN 0.175 nan 8.280 nan 0.000 0.595 4 L N -0.162 120.924 121.223 -0.229 0.000 3.295 4 L HA 0.147 4.487 4.340 -0.000 0.000 0.686 4 L C 0.162 176.652 176.870 -0.632 0.000 1.088 4 L CA 1.120 55.778 54.840 -0.303 0.000 1.255 4 L CB -1.998 39.975 42.059 -0.143 0.000 1.713 4 L HN 1.240 nan 8.230 nan 0.000 0.868 5 G N 0.907 109.233 108.800 -0.790 0.000 2.570 5 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 5 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 5 G C -3.090 171.716 174.900 -0.156 0.000 1.266 5 G CA -0.400 44.330 45.100 -0.616 0.000 0.825 5 G HN 0.116 nan 8.290 nan 0.000 0.483 6 P HA 0.171 nan 4.420 nan 0.000 0.258 6 P C 0.293 177.717 177.300 0.207 0.000 1.563 6 P CA 0.095 63.254 63.100 0.098 0.000 1.241 6 P CB 0.511 32.256 31.700 0.075 0.000 1.811 7 K N 1.398 121.924 120.400 0.209 0.000 2.442 7 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 7 K C 1.740 178.392 176.600 0.086 0.000 1.045 7 K CA 0.705 57.106 56.287 0.190 0.000 0.937 7 K CB -0.183 32.401 32.500 0.140 0.000 0.757 7 K HN 0.335 nan 8.250 nan 0.000 0.474 8 L N 0.878 122.145 121.223 0.072 0.000 2.109 8 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 8 L C 1.878 178.762 176.870 0.024 0.000 1.086 8 L CA 1.596 56.457 54.840 0.036 0.000 0.760 8 L CB -0.626 41.453 42.059 0.033 0.000 0.910 8 L HN 0.169 nan 8.230 nan 0.000 0.437 9 K N -0.163 120.266 120.400 0.048 0.000 2.001 9 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 9 K C 2.060 178.654 176.600 -0.009 0.000 1.050 9 K CA 1.441 57.748 56.287 0.033 0.000 0.934 9 K CB -0.256 32.289 32.500 0.074 0.000 0.718 9 K HN 0.248 nan 8.250 nan 0.000 0.443 10 L N 0.331 121.530 121.223 -0.040 0.000 1.990 10 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 10 L C 2.477 179.300 176.870 -0.078 0.000 1.072 10 L CA 1.406 56.188 54.840 -0.096 0.000 0.755 10 L CB -0.805 41.156 42.059 -0.164 0.000 0.889 10 L HN 0.119 nan 8.230 nan 0.000 0.432 11 S N -0.974 114.684 115.700 -0.069 0.000 2.419 11 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 11 S C 2.107 176.671 174.600 -0.059 0.000 1.016 11 S CA 1.031 59.182 58.200 -0.081 0.000 0.974 11 S CB -0.188 62.965 63.200 -0.078 0.000 0.786 11 S HN 0.300 nan 8.310 nan 0.000 0.492 12 R N 0.406 120.884 120.500 -0.037 0.000 2.062 12 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 12 R C 2.564 178.848 176.300 -0.027 0.000 1.125 12 R CA 0.988 57.073 56.100 -0.024 0.000 0.966 12 R CB -0.145 30.150 30.300 -0.008 0.000 0.861 12 R HN 0.133 nan 8.270 nan 0.000 0.433 13 R N 1.327 121.809 120.500 -0.029 0.000 2.061 13 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 13 R C 1.843 178.119 176.300 -0.041 0.000 1.140 13 R CA 1.704 57.786 56.100 -0.030 0.000 0.940 13 R CB -0.406 29.875 30.300 -0.031 0.000 0.839 13 R HN 0.052 nan 8.270 nan 0.000 0.429 14 E N -0.671 119.496 120.200 -0.056 0.000 2.219 14 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 14 E C 1.430 177.995 176.600 -0.057 0.000 0.998 14 E CA 1.427 57.789 56.400 -0.063 0.000 0.818 14 E CB -0.298 29.355 29.700 -0.079 0.000 0.741 14 E HN 0.647 nan 8.360 nan 0.000 0.477 15 G N -0.445 108.323 108.800 -0.054 0.000 2.611 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.208 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.208 15 G C 0.700 175.565 174.900 -0.059 0.000 1.201 15 G CA 0.288 45.360 45.100 -0.047 0.000 0.739 15 G HN 0.327 nan 8.290 nan 0.000 0.528 16 T N 0.983 115.488 114.554 -0.082 0.000 2.927 16 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 16 T C -0.556 174.042 174.700 -0.171 0.000 0.998 16 T CA 0.374 62.406 62.100 -0.114 0.000 1.019 16 T CB 1.900 70.694 68.868 -0.124 0.000 1.061 16 T HN 0.439 nan 8.240 nan 0.000 0.518 17 D N 1.619 121.883 120.400 -0.227 0.000 2.365 17 D HA 0.121 4.761 4.640 -0.000 0.000 0.237 17 D C 0.703 176.622 176.300 -0.635 0.000 1.190 17 D CA -0.537 53.287 54.000 -0.293 0.000 0.867 17 D CB 0.143 40.833 40.800 -0.184 0.000 1.050 17 D HN 0.102 nan 8.370 nan 0.000 0.491 18 L N 4.537 125.474 121.223 -0.477 0.000 2.711 18 L HA 0.112 4.452 4.340 -0.000 0.000 0.242 18 L C 0.352 176.933 176.870 -0.481 0.000 1.153 18 L CA 0.178 54.686 54.840 -0.554 0.000 0.898 18 L CB -2.128 39.785 42.059 -0.244 0.000 1.044 18 L HN 0.536 nan 8.230 nan 0.000 0.437 19 F N -2.606 117.322 119.950 -0.036 0.000 3.043 19 F HA -0.249 4.278 4.527 -0.000 0.000 0.290 19 F C 1.249 177.027 175.800 -0.037 0.000 0.844 19 F CA 0.082 58.071 58.000 -0.019 0.000 1.184 19 F CB -2.469 36.514 39.000 -0.027 0.000 1.246 19 F HN 0.078 nan 8.300 nan 0.000 0.536 20 L N -1.558 119.698 121.223 0.056 0.000 2.478 20 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 20 L C 1.478 178.396 176.870 0.080 0.000 1.140 20 L CA 1.124 55.991 54.840 0.044 0.000 0.842 20 L CB -0.194 41.873 42.059 0.014 0.000 0.953 20 L HN 0.048 nan 8.230 nan 0.000 0.452 21 K N -0.422 120.037 120.400 0.097 0.000 3.271 21 K HA 0.201 4.521 4.320 -0.000 0.000 0.192 21 K C 0.837 177.509 176.600 0.121 0.000 1.108 21 K CA -0.040 56.303 56.287 0.093 0.000 0.902 21 K CB 0.435 32.975 32.500 0.067 0.000 0.889 21 K HN -0.167 nan 8.250 nan 0.000 0.520 22 S N -0.375 115.425 115.700 0.165 0.000 2.641 22 S HA -0.046 4.424 4.470 -0.000 0.000 0.239 22 S C 1.170 175.831 174.600 0.101 0.000 0.972 22 S CA 0.390 58.697 58.200 0.177 0.000 0.954 22 S CB -0.380 62.979 63.200 0.264 0.000 0.767 22 S HN 0.601 nan 8.310 nan 0.000 0.539 23 G N 1.721 110.570 108.800 0.081 0.000 2.785 23 G HA2 0.219 4.179 3.960 -0.000 0.000 0.256 23 G HA3 0.219 4.179 3.960 -0.000 0.000 0.256 23 G C 1.277 176.199 174.900 0.037 0.000 1.248 23 G CA -0.084 45.046 45.100 0.050 0.000 0.914 23 G HN 0.273 nan 8.290 nan 0.000 0.580 24 V N 0.120 120.048 119.914 0.023 0.000 2.259 24 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 24 V C 2.374 178.481 176.094 0.022 0.000 1.024 24 V CA 2.915 65.224 62.300 0.015 0.000 1.022 24 V CB -1.375 30.454 31.823 0.011 0.000 0.663 24 V HN 0.868 nan 8.190 nan 0.000 0.480 25 R N 2.295 122.808 120.500 0.023 0.000 1.241 25 R HA 0.706 5.046 4.340 -0.000 0.000 0.092 25 R C 1.143 177.465 176.300 0.037 0.000 1.017 25 R CA 0.184 56.299 56.100 0.026 0.000 1.983 25 R CB -1.588 28.724 30.300 0.020 0.000 0.739 25 R HN 1.873 nan 8.270 nan 0.000 0.695 26 A N -0.137 122.703 122.820 0.033 0.000 6.500 26 A HA -0.089 4.231 4.320 -0.000 0.000 0.250 26 A C -0.085 177.524 177.584 0.042 0.000 2.143 26 A CA 0.503 52.562 52.037 0.037 0.000 0.705 26 A CB -1.835 17.192 19.000 0.045 0.000 1.015 26 A HN 1.124 nan 8.150 nan 0.000 0.374 27 I N -1.049 119.545 120.570 0.041 0.000 8.479 27 I HA -0.129 4.040 4.170 -0.000 0.000 0.126 27 I C -0.005 176.129 176.117 0.027 0.000 1.851 27 I CA 1.820 63.143 61.300 0.038 0.000 2.049 27 I CB -0.812 37.227 38.000 0.065 0.000 3.827 27 I HN 2.027 nan 8.210 nan 0.000 0.173 28 D N 4.910 125.320 120.400 0.016 0.000 10.441 28 D HA -0.144 4.496 4.640 -0.000 0.000 0.313 28 D C -0.105 176.203 176.300 0.014 0.000 2.994 28 D CA 1.376 55.383 54.000 0.012 0.000 2.691 28 D CB 0.115 40.924 40.800 0.015 0.000 1.149 28 D HN 1.202 nan 8.370 nan 0.000 0.886 29 T N 2.615 117.175 114.554 0.011 0.000 0.541 29 T HA -0.198 4.152 4.350 -0.000 0.000 0.774 29 T C 0.737 175.445 174.700 0.013 0.000 0.992 29 T CA 1.359 63.466 62.100 0.011 0.000 4.077 29 T CB -0.644 68.231 68.868 0.012 0.000 2.303 29 T HN 1.021 nan 8.240 nan 0.000 0.398 30 K N -1.820 118.587 120.400 0.012 0.000 3.130 30 K HA -0.226 4.094 4.320 -0.000 0.000 0.282 30 K C 0.868 177.477 176.600 0.014 0.000 1.145 30 K CA 1.801 58.096 56.287 0.013 0.000 0.831 30 K CB -2.304 30.205 32.500 0.015 0.000 1.226 30 K HN 1.342 nan 8.250 nan 0.000 0.478 31 C N -4.950 114.357 119.300 0.013 0.000 5.262 31 C HA 0.308 4.768 4.460 -0.000 0.000 0.426 31 C C 0.094 175.091 174.990 0.011 0.000 1.393 31 C CA -0.044 58.981 59.018 0.013 0.000 2.237 31 C CB 0.306 28.055 27.740 0.014 0.000 2.827 31 C HN 0.430 nan 8.230 nan 0.000 0.519 32 K N 0.145 120.551 120.400 0.009 0.000 3.235 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.273 32 K C -0.198 176.406 176.600 0.006 0.000 1.183 32 K CA 0.683 56.975 56.287 0.008 0.000 0.807 32 K CB -1.544 30.961 32.500 0.009 0.000 1.297 32 K HN 0.772 nan 8.250 nan 0.000 0.508 33 I N 1.807 122.380 120.570 0.004 0.000 2.948 33 I HA -0.039 4.131 4.170 -0.000 0.000 0.290 33 I C 0.814 176.930 176.117 -0.002 0.000 1.226 33 I CA 0.877 62.176 61.300 -0.002 0.000 1.413 33 I CB 0.346 38.343 38.000 -0.005 0.000 1.352 33 I HN 0.418 nan 8.210 nan 0.000 0.597 34 E N 3.413 123.610 120.200 -0.005 0.000 2.291 34 E HA -0.281 4.069 4.350 -0.000 0.000 0.181 34 E C -0.618 175.982 176.600 0.001 0.000 1.480 34 E CA 1.422 57.819 56.400 -0.004 0.000 0.674 34 E CB -1.025 28.672 29.700 -0.005 0.000 1.108 34 E HN 0.775 nan 8.360 nan 0.000 0.357 35 Q N 0.042 119.844 119.800 0.003 0.000 2.102 35 Q HA 0.617 4.957 4.340 -0.000 0.000 0.157 35 Q C -0.991 175.016 176.000 0.012 0.000 0.620 35 Q CA 0.717 56.525 55.803 0.008 0.000 0.880 35 Q CB 0.806 29.549 28.738 0.009 0.000 1.113 35 Q HN 0.747 nan 8.270 nan 0.000 0.320 36 A N 0.426 123.255 122.820 0.014 0.000 2.538 36 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 36 A C -2.557 175.039 177.584 0.019 0.000 1.065 36 A CA -0.826 51.224 52.037 0.021 0.000 0.936 36 A CB 0.711 19.730 19.000 0.031 0.000 1.481 36 A HN 0.080 nan 8.150 nan 0.000 0.394 37 P HA 0.027 nan 4.420 nan 0.000 0.224 37 P C 0.924 178.234 177.300 0.017 0.000 1.142 37 P CA 2.051 65.158 63.100 0.012 0.000 0.778 37 P CB 0.357 32.061 31.700 0.006 0.000 0.764 38 G N -1.589 107.225 108.800 0.023 0.000 2.619 38 G HA2 0.262 4.222 3.960 -0.000 0.000 0.305 38 G HA3 0.262 4.222 3.960 -0.000 0.000 0.305 38 G C 0.031 174.941 174.900 0.015 0.000 1.330 38 G CA -0.097 45.013 45.100 0.016 0.000 0.789 38 G HN -0.082 nan 8.290 nan 0.000 0.487 39 Q N -1.072 118.713 119.800 -0.026 0.000 2.197 39 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 39 Q C 1.214 177.226 176.000 0.020 0.000 0.984 39 Q CA 2.574 58.341 55.803 -0.060 0.000 0.869 39 Q CB -0.156 28.476 28.738 -0.176 0.000 0.906 39 Q HN 0.536 nan 8.270 nan 0.000 0.426 40 H N -1.508 117.565 119.070 0.006 0.000 2.755 40 H HA 0.362 4.918 4.556 -0.000 0.000 0.273 40 H C 1.553 176.883 175.328 0.003 0.000 1.055 40 H CA 0.365 56.416 56.048 0.005 0.000 1.191 40 H CB 0.250 30.015 29.762 0.006 0.000 1.536 40 H HN 0.436 nan 8.280 nan 0.000 0.529 41 G N 0.732 109.603 108.800 0.119 0.000 2.516 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 41 G C 1.831 176.759 174.900 0.046 0.000 1.107 41 G CA 0.902 46.040 45.100 0.064 0.000 0.747 41 G HN 0.448 nan 8.290 nan 0.000 0.567 42 A N -0.211 122.644 122.820 0.057 0.000 2.032 42 A HA 0.001 4.321 4.320 -0.000 0.000 0.221 42 A C 1.901 179.494 177.584 0.015 0.000 1.165 42 A CA 0.795 52.853 52.037 0.035 0.000 0.645 42 A CB -0.164 18.863 19.000 0.044 0.000 0.807 42 A HN 0.263 nan 8.150 nan 0.000 0.453 43 R N -0.116 120.388 120.500 0.007 0.000 2.649 43 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 43 R C -0.049 176.247 176.300 -0.006 0.000 1.105 43 R CA -0.169 55.922 56.100 -0.014 0.000 1.193 43 R CB 0.378 30.651 30.300 -0.044 0.000 1.120 43 R HN 0.281 nan 8.270 nan 0.000 0.561 44 K N 3.461 123.855 120.400 -0.011 0.000 2.533 44 K HA 0.274 4.594 4.320 -0.000 0.000 0.207 44 K C -2.124 174.471 176.600 -0.008 0.000 1.052 44 K CA -1.417 54.866 56.287 -0.007 0.000 1.030 44 K CB 0.653 33.149 32.500 -0.007 0.000 1.522 44 K HN 0.340 nan 8.250 nan 0.000 0.543 45 P HA 0.146 nan 4.420 nan 0.000 0.276 45 P C -0.767 176.531 177.300 -0.004 0.000 1.230 45 P CA -0.239 62.858 63.100 -0.006 0.000 0.776 45 P CB 0.948 32.647 31.700 -0.001 0.000 0.888 46 R N 1.343 121.841 120.500 -0.002 0.000 2.582 46 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 46 R C 0.046 176.346 176.300 0.001 0.000 1.078 46 R CA -0.700 55.400 56.100 -0.001 0.000 1.127 46 R CB 0.198 30.499 30.300 0.001 0.000 1.038 46 R HN 0.378 nan 8.270 nan 0.000 0.500 47 L N -0.049 121.173 121.223 -0.002 0.000 2.319 47 L HA 0.453 4.793 4.340 -0.000 0.000 0.267 47 L C -0.242 176.632 176.870 0.005 0.000 1.011 47 L CA -0.077 54.761 54.840 -0.004 0.000 0.818 47 L CB 2.092 44.137 42.059 -0.023 0.000 1.316 47 L HN 0.615 nan 8.230 nan 0.000 0.432 48 S N 0.265 115.976 115.700 0.018 0.000 2.648 48 S HA 0.339 4.809 4.470 -0.000 0.000 0.305 48 S C 0.504 175.123 174.600 0.031 0.000 1.094 48 S CA -0.348 57.873 58.200 0.034 0.000 0.983 48 S CB 1.071 64.309 63.200 0.062 0.000 1.101 48 S HN 0.761 nan 8.310 nan 0.000 0.514 49 D N 0.568 120.990 120.400 0.036 0.000 2.268 49 D HA -0.227 4.413 4.640 -0.000 0.000 0.189 49 D C 1.399 177.721 176.300 0.036 0.000 1.010 49 D CA 2.570 56.586 54.000 0.027 0.000 0.862 49 D CB -0.328 40.493 40.800 0.035 0.000 0.943 49 D HN 0.636 nan 8.370 nan 0.000 0.451 50 Y N 0.965 121.246 120.300 -0.032 0.000 2.030 50 Y HA -0.206 4.344 4.550 -0.000 0.000 0.274 50 Y C 2.379 178.259 175.900 -0.034 0.000 1.153 50 Y CA 2.256 60.336 58.100 -0.034 0.000 1.115 50 Y CB -0.953 37.493 38.460 -0.024 0.000 0.969 50 Y HN -0.002 nan 8.280 nan 0.000 0.488 51 G N -0.025 108.658 108.800 -0.194 0.000 2.529 51 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 51 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 51 G C 1.772 176.530 174.900 -0.238 0.000 1.177 51 G CA 2.148 47.085 45.100 -0.271 0.000 0.773 51 G HN 0.422 nan 8.290 nan 0.000 0.573 52 V N 0.496 120.327 119.914 -0.139 0.000 2.287 52 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 52 V C 2.888 178.892 176.094 -0.150 0.000 1.053 52 V CA 2.406 64.639 62.300 -0.112 0.000 1.027 52 V CB -0.730 31.053 31.823 -0.066 0.000 0.646 52 V HN 0.455 nan 8.190 nan 0.000 0.447 53 Q N -0.762 118.931 119.800 -0.177 0.000 2.170 53 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 53 Q C 2.320 178.174 176.000 -0.244 0.000 0.976 53 Q CA 1.526 57.212 55.803 -0.195 0.000 0.858 53 Q CB -0.218 28.425 28.738 -0.159 0.000 0.907 53 Q HN 0.593 nan 8.270 nan 0.000 0.433 54 L N 0.126 121.138 121.223 -0.353 0.000 2.046 54 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 54 L C 2.271 179.024 176.870 -0.195 0.000 1.077 54 L CA 1.124 55.761 54.840 -0.339 0.000 0.747 54 L CB -0.007 41.751 42.059 -0.502 0.000 0.896 54 L HN 0.124 nan 8.230 nan 0.000 0.432 55 R N 0.153 120.552 120.500 -0.168 0.000 2.070 55 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 55 R C 2.051 178.299 176.300 -0.086 0.000 1.138 55 R CA 1.530 57.565 56.100 -0.109 0.000 0.936 55 R CB -0.841 29.404 30.300 -0.092 0.000 0.839 55 R HN 0.260 nan 8.270 nan 0.000 0.429 56 E N 0.757 120.903 120.200 -0.090 0.000 2.147 56 E HA -0.240 4.109 4.350 -0.000 0.000 0.199 56 E C 1.717 178.284 176.600 -0.055 0.000 1.005 56 E CA 1.735 58.096 56.400 -0.066 0.000 0.810 56 E CB -0.036 29.618 29.700 -0.078 0.000 0.736 56 E HN 0.131 nan 8.360 nan 0.000 0.460 57 K N -0.046 120.300 120.400 -0.090 0.000 2.098 57 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 57 K C 2.159 178.784 176.600 0.042 0.000 1.051 57 K CA 1.356 57.605 56.287 -0.063 0.000 0.957 57 K CB -0.150 32.218 32.500 -0.219 0.000 0.738 57 K HN 0.096 nan 8.250 nan 0.000 0.447 58 Q N 1.654 121.444 119.800 -0.017 0.000 2.050 58 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 58 Q C 2.109 178.099 176.000 -0.016 0.000 0.980 58 Q CA 2.040 57.841 55.803 -0.003 0.000 0.840 58 Q CB -0.101 28.610 28.738 -0.044 0.000 0.898 58 Q HN 0.339 nan 8.270 nan 0.000 0.424 59 K N -0.599 119.781 120.400 -0.034 0.000 1.969 59 K HA -0.158 4.162 4.320 -0.000 0.000 0.216 59 K C 1.899 178.482 176.600 -0.028 0.000 1.048 59 K CA 1.735 57.995 56.287 -0.044 0.000 0.948 59 K CB -0.792 31.680 32.500 -0.047 0.000 0.726 59 K HN 0.207 nan 8.250 nan 0.000 0.442 60 V N 1.990 121.901 119.914 -0.004 0.000 2.794 60 V HA -0.247 3.873 4.120 -0.000 0.000 0.260 60 V C 2.468 178.494 176.094 -0.114 0.000 1.103 60 V CA 2.157 64.455 62.300 -0.003 0.000 1.125 60 V CB -0.607 31.229 31.823 0.022 0.000 0.702 60 V HN 0.447 nan 8.190 nan 0.000 0.494 61 R N 0.398 120.827 120.500 -0.118 0.000 2.057 61 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 61 R C 2.524 178.737 176.300 -0.145 0.000 1.136 61 R CA 1.122 57.043 56.100 -0.298 0.000 0.968 61 R CB -0.329 29.949 30.300 -0.037 0.000 0.863 61 R HN 0.637 nan 8.270 nan 0.000 0.433 62 R N 0.291 120.744 120.500 -0.079 0.000 2.237 62 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 62 R C 2.079 178.351 176.300 -0.047 0.000 1.080 62 R CA 1.057 57.107 56.100 -0.083 0.000 0.995 62 R CB -0.570 29.645 30.300 -0.141 0.000 0.875 62 R HN 0.291 nan 8.270 nan 0.000 0.462 63 I N 0.569 121.139 120.570 -0.000 0.000 2.163 63 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 63 I C 1.498 177.610 176.117 -0.009 0.000 1.085 63 I CA 1.552 62.859 61.300 0.012 0.000 1.347 63 I CB -0.196 37.872 38.000 0.113 0.000 1.044 63 I HN 0.095 nan 8.210 nan 0.000 0.408 64 Y N 0.232 120.459 120.300 -0.123 0.000 2.523 64 Y HA 0.184 4.734 4.550 0.000 0.000 0.279 64 Y C 1.944 177.805 175.900 -0.065 0.000 1.139 64 Y CA 0.466 58.507 58.100 -0.098 0.000 1.296 64 Y CB -0.019 38.373 38.460 -0.113 0.000 1.045 64 Y HN 0.310 nan 8.280 nan 0.000 0.538 65 G N -0.320 108.522 108.800 0.070 0.000 2.420 65 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 65 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 65 G C 0.313 175.243 174.900 0.049 0.000 1.117 65 G CA -0.122 45.008 45.100 0.049 0.000 0.657 65 G HN 0.426 nan 8.290 nan 0.000 0.512 66 V N 0.953 120.903 119.914 0.059 0.000 2.902 66 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 66 V C 1.360 177.484 176.094 0.049 0.000 1.230 66 V CA 0.555 62.891 62.300 0.059 0.000 1.344 66 V CB 0.259 32.113 31.823 0.053 0.000 0.889 66 V HN 0.571 nan 8.190 nan 0.000 0.515 67 L N 1.523 122.802 121.223 0.093 0.000 2.569 67 L HA 0.402 4.742 4.340 -0.000 0.000 0.247 67 L C 1.736 178.720 176.870 0.190 0.000 1.135 67 L CA -0.374 54.534 54.840 0.114 0.000 0.812 67 L CB 0.690 42.807 42.059 0.097 0.000 1.431 67 L HN 0.902 nan 8.230 nan 0.000 0.499 68 E N 0.637 120.944 120.200 0.179 0.000 2.007 68 E HA -0.277 4.073 4.350 -0.000 0.000 0.203 68 E C 1.945 178.657 176.600 0.187 0.000 1.020 68 E CA 1.940 58.467 56.400 0.211 0.000 0.845 68 E CB -0.128 29.651 29.700 0.132 0.000 0.779 68 E HN 0.416 nan 8.360 nan 0.000 0.466 69 R N 0.501 121.060 120.500 0.099 0.000 2.179 69 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 69 R C 2.540 178.873 176.300 0.054 0.000 1.119 69 R CA 2.631 58.761 56.100 0.050 0.000 0.915 69 R CB -1.097 29.218 30.300 0.024 0.000 0.870 69 R HN 0.438 nan 8.270 nan 0.000 0.432 70 Q N -1.516 118.310 119.800 0.043 0.000 2.096 70 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 70 Q C 1.979 177.988 176.000 0.015 0.000 0.993 70 Q CA 2.032 57.809 55.803 -0.043 0.000 0.862 70 Q CB -0.333 28.384 28.738 -0.034 0.000 0.915 70 Q HN 0.365 nan 8.270 nan 0.000 0.416 71 F N 1.178 121.153 119.950 0.042 0.000 2.075 71 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 71 F C 2.393 178.352 175.800 0.263 0.000 1.113 71 F CA 1.728 59.853 58.000 0.209 0.000 1.218 71 F CB -0.688 38.431 39.000 0.200 0.000 0.984 71 F HN -0.017 nan 8.300 nan 0.000 0.472 72 R N 0.858 121.514 120.500 0.260 0.000 2.143 72 R HA -0.271 4.069 4.340 -0.000 0.000 0.239 72 R C 2.006 178.388 176.300 0.136 0.000 1.126 72 R CA 2.558 58.702 56.100 0.074 0.000 0.927 72 R CB -1.053 29.184 30.300 -0.105 0.000 0.860 72 R HN 0.493 nan 8.270 nan 0.000 0.433 73 N N -1.616 117.118 118.700 0.056 0.000 2.132 73 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 73 N C 1.434 177.009 175.510 0.109 0.000 1.015 73 N CA 1.576 54.635 53.050 0.014 0.000 0.864 73 N CB -0.307 38.119 38.487 -0.100 0.000 1.006 73 N HN 0.218 nan 8.380 nan 0.000 0.430 74 Y N 0.054 120.470 120.300 0.193 0.000 2.163 74 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 74 Y C 2.286 178.290 175.900 0.173 0.000 1.136 74 Y CA 0.746 58.962 58.100 0.194 0.000 1.147 74 Y CB -1.073 37.572 38.460 0.308 0.000 0.987 74 Y HN 0.165 nan 8.280 nan 0.000 0.509 75 Y N 1.093 121.557 120.300 0.274 0.000 2.274 75 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 75 Y C 2.402 178.368 175.900 0.112 0.000 1.145 75 Y CA 1.936 60.132 58.100 0.160 0.000 1.203 75 Y CB -0.316 38.268 38.460 0.206 0.000 0.984 75 Y HN 0.025 nan 8.280 nan 0.000 0.533 76 K N 0.032 120.495 120.400 0.106 0.000 2.280 76 K HA -0.233 4.087 4.320 -0.000 0.000 0.202 76 K C 1.845 178.402 176.600 -0.072 0.000 1.047 76 K CA 1.651 57.928 56.287 -0.016 0.000 0.942 76 K CB -0.026 32.498 32.500 0.039 0.000 0.739 76 K HN 0.449 nan 8.250 nan 0.000 0.457 77 E N -0.439 119.751 120.200 -0.015 0.000 2.251 77 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 77 E C 1.533 178.097 176.600 -0.060 0.000 0.964 77 E CA 0.712 57.107 56.400 -0.008 0.000 0.868 77 E CB 0.050 29.795 29.700 0.075 0.000 0.828 77 E HN 0.288 nan 8.360 nan 0.000 0.481 78 A N 0.716 123.482 122.820 -0.090 0.000 2.084 78 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 78 A C 2.236 179.715 177.584 -0.176 0.000 1.161 78 A CA 1.960 53.925 52.037 -0.119 0.000 0.653 78 A CB -0.646 18.288 19.000 -0.110 0.000 0.802 78 A HN 0.392 nan 8.150 nan 0.000 0.457 79 A N 0.341 123.004 122.820 -0.261 0.000 1.942 79 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 79 A C 2.056 179.570 177.584 -0.116 0.000 1.214 79 A CA 0.841 52.751 52.037 -0.211 0.000 0.686 79 A CB -0.340 18.483 19.000 -0.295 0.000 0.871 79 A HN 0.622 nan 8.150 nan 0.000 0.460 80 R N -0.026 120.413 120.500 -0.102 0.000 2.241 80 R HA 0.076 4.416 4.340 -0.000 0.000 0.224 80 R C -0.200 176.074 176.300 -0.043 0.000 1.101 80 R CA 0.473 56.537 56.100 -0.059 0.000 0.995 80 R CB -0.808 29.464 30.300 -0.046 0.000 0.870 80 R HN 0.368 nan 8.270 nan 0.000 0.463 81 L N 2.273 123.468 121.223 -0.047 0.000 2.305 81 L HA 0.191 4.531 4.340 -0.000 0.000 0.281 81 L C 0.977 177.829 176.870 -0.030 0.000 1.085 81 L CA -0.433 54.387 54.840 -0.032 0.000 0.813 81 L CB 1.359 43.400 42.059 -0.029 0.000 1.157 81 L HN 0.097 nan 8.230 nan 0.000 0.436 82 K N 2.254 122.641 120.400 -0.021 0.000 2.242 82 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 82 K C 1.039 177.628 176.600 -0.018 0.000 1.045 82 K CA 0.987 57.264 56.287 -0.018 0.000 0.930 82 K CB -0.344 32.148 32.500 -0.012 0.000 0.726 82 K HN 0.822 nan 8.250 nan 0.000 0.462 83 G N 2.018 110.806 108.800 -0.020 0.000 2.572 83 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.261 83 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.261 83 G C -0.395 174.492 174.900 -0.023 0.000 1.197 83 G CA -0.674 44.415 45.100 -0.019 0.000 0.870 83 G HN 0.298 nan 8.290 nan 0.000 0.548 84 N N 0.272 118.961 118.700 -0.018 0.000 2.411 84 N HA -0.066 4.674 4.740 -0.000 0.000 0.261 84 N C 1.261 176.761 175.510 -0.017 0.000 1.248 84 N CA 0.623 53.665 53.050 -0.014 0.000 0.885 84 N CB 0.711 39.193 38.487 -0.008 0.000 1.062 84 N HN 0.311 nan 8.380 nan 0.000 0.471 85 T N 3.078 117.619 114.554 -0.021 0.000 2.721 85 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 85 T C 1.797 176.500 174.700 0.006 0.000 1.038 85 T CA 1.679 63.758 62.100 -0.035 0.000 1.145 85 T CB -0.669 68.170 68.868 -0.047 0.000 0.858 85 T HN 0.757 nan 8.240 nan 0.000 0.459 86 G N 1.601 110.418 108.800 0.028 0.000 2.806 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.214 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.214 86 G C 1.360 176.271 174.900 0.018 0.000 1.331 86 G CA 0.954 46.079 45.100 0.042 0.000 0.807 86 G HN 0.388 nan 8.290 nan 0.000 0.644 87 E N 0.933 121.131 120.200 -0.004 0.000 2.065 87 E HA -0.219 4.131 4.350 -0.000 0.000 0.201 87 E C 2.566 179.146 176.600 -0.033 0.000 1.016 87 E CA 1.585 57.970 56.400 -0.025 0.000 0.818 87 E CB -0.469 29.210 29.700 -0.036 0.000 0.749 87 E HN 0.279 nan 8.360 nan 0.000 0.453 88 N N 0.876 119.559 118.700 -0.029 0.000 2.112 88 N HA -0.246 4.494 4.740 -0.000 0.000 0.200 88 N C 1.915 177.401 175.510 -0.040 0.000 1.011 88 N CA 1.559 54.588 53.050 -0.035 0.000 0.891 88 N CB -0.737 37.728 38.487 -0.036 0.000 1.060 88 N HN 0.202 nan 8.380 nan 0.000 0.478 89 L N -0.109 121.107 121.223 -0.012 0.000 1.976 89 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 89 L C 1.816 178.635 176.870 -0.084 0.000 1.071 89 L CA 1.031 55.875 54.840 0.006 0.000 0.746 89 L CB -0.281 41.846 42.059 0.113 0.000 0.890 89 L HN 0.157 nan 8.230 nan 0.000 0.432 90 L N -0.055 121.125 121.223 -0.071 0.000 2.043 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 90 L C 2.884 179.674 176.870 -0.133 0.000 1.075 90 L CA 2.104 56.874 54.840 -0.115 0.000 0.752 90 L CB -2.107 39.917 42.059 -0.058 0.000 0.891 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 A N -0.430 122.326 122.820 -0.108 0.000 1.877 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 91 A C 2.261 179.780 177.584 -0.109 0.000 1.186 91 A CA 1.180 53.160 52.037 -0.095 0.000 0.620 91 A CB -0.635 18.321 19.000 -0.073 0.000 0.822 91 A HN 0.293 nan 8.150 nan 0.000 0.443 92 L N -0.494 120.627 121.223 -0.169 0.000 2.081 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 92 L C 2.540 179.146 176.870 -0.439 0.000 1.080 92 L CA 1.714 56.382 54.840 -0.286 0.000 0.754 92 L CB -1.163 40.681 42.059 -0.357 0.000 0.893 92 L HN 0.435 nan 8.230 nan 0.000 0.433 93 L N -1.057 119.889 121.223 -0.462 0.000 2.095 93 L HA -0.170 4.170 4.340 -0.000 0.000 0.204 93 L C 2.471 179.338 176.870 -0.005 0.000 1.080 93 L CA 0.707 55.245 54.840 -0.504 0.000 0.759 93 L CB -0.359 41.083 42.059 -1.029 0.000 0.914 93 L HN 0.162 nan 8.230 nan 0.000 0.439 94 E N 0.709 120.960 120.200 0.086 0.000 2.153 94 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 94 E C 2.030 178.801 176.600 0.284 0.000 0.988 94 E CA 1.197 57.773 56.400 0.293 0.000 0.811 94 E CB -0.270 29.511 29.700 0.134 0.000 0.746 94 E HN 0.333 nan 8.360 nan 0.000 0.466 95 G N -0.099 108.790 108.800 0.148 0.000 2.679 95 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.212 95 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.212 95 G C 0.498 175.467 174.900 0.114 0.000 1.137 95 G CA -0.288 44.881 45.100 0.115 0.000 0.787 95 G HN 0.075 nan 8.290 nan 0.000 0.534 96 R N 0.418 121.007 120.500 0.148 0.000 2.458 96 R HA 0.145 4.485 4.340 -0.000 0.000 0.303 96 R C 1.512 177.941 176.300 0.215 0.000 1.013 96 R CA -0.383 55.829 56.100 0.188 0.000 1.026 96 R CB 0.638 31.069 30.300 0.219 0.000 0.948 96 R HN 0.270 nan 8.270 nan 0.000 0.417 97 L N 4.069 125.424 121.223 0.220 0.000 1.990 97 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 97 L C 1.867 178.844 176.870 0.178 0.000 1.072 97 L CA 2.216 57.169 54.840 0.190 0.000 0.755 97 L CB -0.273 41.893 42.059 0.177 0.000 0.889 97 L HN 0.785 nan 8.230 nan 0.000 0.432 98 D N -0.898 119.610 120.400 0.180 0.000 2.158 98 D HA -0.306 4.333 4.640 -0.000 0.000 0.197 98 D C 1.743 178.139 176.300 0.161 0.000 0.995 98 D CA 2.027 56.124 54.000 0.162 0.000 0.846 98 D CB -0.792 40.099 40.800 0.152 0.000 0.941 98 D HN 0.528 nan 8.370 nan 0.000 0.456 99 N N 0.158 118.960 118.700 0.170 0.000 2.173 99 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 99 N C 1.897 177.532 175.510 0.208 0.000 1.025 99 N CA 1.438 54.572 53.050 0.139 0.000 0.852 99 N CB -0.137 38.450 38.487 0.166 0.000 0.998 99 N HN 0.021 nan 8.380 nan 0.000 0.427 100 V N 0.147 120.202 119.914 0.236 0.000 2.250 100 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 100 V C 2.313 178.496 176.094 0.149 0.000 1.060 100 V CA 1.664 64.108 62.300 0.240 0.000 1.030 100 V CB -0.648 31.335 31.823 0.267 0.000 0.643 100 V HN 0.222 nan 8.190 nan 0.000 0.445 101 V N -1.062 118.955 119.914 0.172 0.000 2.278 101 V HA -0.360 3.759 4.120 -0.000 0.000 0.251 101 V C 2.164 178.314 176.094 0.093 0.000 1.062 101 V CA 2.814 65.226 62.300 0.186 0.000 1.038 101 V CB -0.753 31.211 31.823 0.235 0.000 0.646 101 V HN 0.721 nan 8.190 nan 0.000 0.447 102 Y N 1.256 121.561 120.300 0.008 0.000 2.128 102 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 102 Y C 2.636 178.460 175.900 -0.127 0.000 1.154 102 Y CA 1.767 59.840 58.100 -0.045 0.000 1.149 102 Y CB -0.162 38.269 38.460 -0.047 0.000 0.976 102 Y HN 0.099 nan 8.280 nan 0.000 0.505 103 R N -0.148 120.343 120.500 -0.016 0.000 2.285 103 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 103 R C 1.015 177.100 176.300 -0.359 0.000 1.068 103 R CA 1.026 57.024 56.100 -0.170 0.000 1.004 103 R CB -0.385 29.884 30.300 -0.052 0.000 0.873 103 R HN 0.473 nan 8.270 nan 0.000 0.467 104 M N -0.248 119.087 119.600 -0.441 0.000 2.738 104 M HA 0.161 4.641 4.480 -0.000 0.000 0.295 104 M C 0.756 176.495 176.300 -0.935 0.000 1.266 104 M CA 0.036 54.907 55.300 -0.716 0.000 0.985 104 M CB 1.008 33.069 32.600 -0.897 0.000 1.365 104 M HN 0.338 nan 8.290 nan 0.000 0.492 105 G N 0.779 109.226 108.800 -0.587 0.000 2.609 105 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 105 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 105 G C 0.096 174.869 174.900 -0.211 0.000 1.177 105 G CA -0.070 44.786 45.100 -0.407 0.000 0.707 105 G HN 0.417 nan 8.290 nan 0.000 0.513 106 F N 2.494 122.371 119.950 -0.122 0.000 2.623 106 F HA 0.403 4.930 4.527 -0.000 0.000 0.386 106 F C 1.456 177.213 175.800 -0.072 0.000 1.068 106 F CA 0.725 58.679 58.000 -0.077 0.000 1.265 106 F CB -0.725 38.250 39.000 -0.042 0.000 1.026 106 F HN 1.582 nan 8.300 nan 0.000 0.568 107 G N 1.221 110.107 108.800 0.143 0.000 2.892 107 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 107 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 107 G C 0.506 175.425 174.900 0.032 0.000 1.244 107 G CA -0.366 44.787 45.100 0.088 0.000 0.947 107 G HN 1.175 nan 8.290 nan 0.000 0.584 108 A N 2.088 124.938 122.820 0.050 0.000 1.825 108 A HA 0.441 4.761 4.320 -0.000 0.000 0.214 108 A C 1.994 179.673 177.584 0.158 0.000 1.206 108 A CA 2.820 54.883 52.037 0.043 0.000 0.609 108 A CB -0.754 18.279 19.000 0.055 0.000 0.851 108 A HN 2.526 nan 8.150 nan 0.000 0.445 109 T N -4.451 110.252 114.554 0.250 0.000 2.937 109 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 109 T C 0.803 175.716 174.700 0.354 0.000 1.012 109 T CA -0.543 61.791 62.100 0.390 0.000 0.997 109 T CB 1.328 70.308 68.868 0.188 0.000 1.136 109 T HN 0.306 nan 8.240 nan 0.000 0.551 110 R N 0.178 120.712 120.500 0.057 0.000 2.081 110 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 110 R C 2.687 179.024 176.300 0.061 0.000 1.131 110 R CA 1.306 57.395 56.100 -0.019 0.000 0.960 110 R CB -0.948 29.171 30.300 -0.302 0.000 0.856 110 R HN 0.811 nan 8.270 nan 0.000 0.436 111 A N 1.275 124.126 122.820 0.052 0.000 1.933 111 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 111 A C 2.044 179.679 177.584 0.085 0.000 1.175 111 A CA 1.579 53.660 52.037 0.073 0.000 0.628 111 A CB -0.374 18.672 19.000 0.077 0.000 0.814 111 A HN 0.442 nan 8.150 nan 0.000 0.444 112 E N -0.135 120.122 120.200 0.095 0.000 2.107 112 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 112 E C 2.047 178.699 176.600 0.086 0.000 0.982 112 E CA 0.907 57.355 56.400 0.080 0.000 0.809 112 E CB -0.264 29.486 29.700 0.084 0.000 0.756 112 E HN 0.511 nan 8.360 nan 0.000 0.459 113 A N 1.957 124.854 122.820 0.129 0.000 1.933 113 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 113 A C 2.208 179.863 177.584 0.119 0.000 1.175 113 A CA 1.364 53.484 52.037 0.139 0.000 0.628 113 A CB -0.640 18.478 19.000 0.197 0.000 0.814 113 A HN 0.240 nan 8.150 nan 0.000 0.444 114 R N -0.122 120.447 120.500 0.114 0.000 2.115 114 R HA -0.302 4.038 4.340 -0.000 0.000 0.239 114 R C 2.388 178.768 176.300 0.133 0.000 1.133 114 R CA 2.468 58.639 56.100 0.118 0.000 0.935 114 R CB -0.596 29.770 30.300 0.110 0.000 0.853 114 R HN 0.699 nan 8.270 nan 0.000 0.433 115 Q N 0.350 120.218 119.800 0.113 0.000 2.152 115 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 115 Q C 2.293 178.360 176.000 0.111 0.000 0.985 115 Q CA 1.956 57.827 55.803 0.113 0.000 0.863 115 Q CB -0.179 28.503 28.738 -0.093 0.000 0.904 115 Q HN 0.518 nan 8.270 nan 0.000 0.422 116 L N -0.535 120.722 121.223 0.057 0.000 2.083 116 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 116 L C 2.295 179.220 176.870 0.091 0.000 1.083 116 L CA 0.888 55.758 54.840 0.049 0.000 0.752 116 L CB -0.290 41.792 42.059 0.039 0.000 0.899 116 L HN 0.199 nan 8.230 nan 0.000 0.433 117 V N -1.348 118.631 119.914 0.109 0.000 2.255 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.243 117 V C 2.604 178.763 176.094 0.109 0.000 1.038 117 V CA 1.897 64.255 62.300 0.097 0.000 1.008 117 V CB -0.770 31.116 31.823 0.105 0.000 0.645 117 V HN 0.496 nan 8.190 nan 0.000 0.449 118 S N 0.177 115.963 115.700 0.145 0.000 2.387 118 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 118 S C 1.577 176.198 174.600 0.035 0.000 1.035 118 S CA 1.929 60.189 58.200 0.100 0.000 1.014 118 S CB -0.572 62.700 63.200 0.121 0.000 0.836 118 S HN 0.782 nan 8.310 nan 0.000 0.466 119 H N 1.467 120.549 119.070 0.021 0.000 2.708 119 H HA 0.392 4.948 4.556 -0.000 0.000 0.309 119 H C 0.582 175.912 175.328 0.003 0.000 1.084 119 H CA 0.118 56.173 56.048 0.011 0.000 1.165 119 H CB -0.378 29.389 29.762 0.009 0.000 1.388 119 H HN 0.413 nan 8.280 nan 0.000 0.553 120 K N -0.881 119.563 120.400 0.074 0.000 2.960 120 K HA -0.281 4.038 4.320 -0.000 0.000 0.259 120 K C 1.064 177.681 176.600 0.029 0.000 1.025 120 K CA 0.469 56.779 56.287 0.037 0.000 0.756 120 K CB -1.240 31.272 32.500 0.020 0.000 1.221 120 K HN 0.526 nan 8.250 nan 0.000 0.483 121 A N 0.095 122.939 122.820 0.040 0.000 2.081 121 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 121 A C 0.888 178.446 177.584 -0.043 0.000 1.158 121 A CA 0.444 52.479 52.037 -0.003 0.000 0.724 121 A CB 0.178 19.177 19.000 -0.002 0.000 0.826 121 A HN 0.235 nan 8.150 nan 0.000 0.463 122 I N -1.116 119.439 120.570 -0.025 0.000 2.924 122 I HA 0.618 4.788 4.170 -0.000 0.000 0.316 122 I C -0.034 176.052 176.117 -0.050 0.000 1.014 122 I CA -0.794 60.478 61.300 -0.046 0.000 1.106 122 I CB 1.118 39.115 38.000 -0.005 0.000 1.311 122 I HN 0.414 nan 8.210 nan 0.000 0.502 123 M N 2.979 122.542 119.600 -0.061 0.000 2.333 123 M HA 0.457 4.937 4.480 -0.000 0.000 0.286 123 M C -2.358 173.900 176.300 -0.070 0.000 1.113 123 M CA -0.453 54.807 55.300 -0.068 0.000 0.959 123 M CB 1.888 34.457 32.600 -0.051 0.000 1.776 123 M HN 0.177 nan 8.290 nan 0.000 0.492 124 V N 5.194 125.039 119.914 -0.113 0.000 2.347 124 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 124 V C -0.186 175.875 176.094 -0.054 0.000 1.021 124 V CA -0.325 61.913 62.300 -0.104 0.000 0.847 124 V CB 1.082 32.764 31.823 -0.236 0.000 0.990 124 V HN 1.103 nan 8.190 nan 0.000 0.444 125 N N 4.037 122.729 118.700 -0.013 0.000 2.746 125 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 125 N C 0.995 176.506 175.510 0.002 0.000 1.055 125 N CA 1.316 54.370 53.050 0.006 0.000 0.699 125 N CB -1.131 37.367 38.487 0.019 0.000 0.919 125 N HN 1.466 nan 8.380 nan 0.000 0.548 126 G N -1.168 107.629 108.800 -0.004 0.000 2.203 126 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.263 126 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.263 126 G C 0.069 174.964 174.900 -0.009 0.000 1.012 126 G CA 0.838 45.934 45.100 -0.006 0.000 0.749 126 G HN 0.601 nan 8.290 nan 0.000 0.512 127 R N -1.049 119.440 120.500 -0.018 0.000 2.538 127 R HA 0.576 4.916 4.340 -0.000 0.000 0.292 127 R C 0.032 176.309 176.300 -0.038 0.000 1.008 127 R CA -0.452 55.637 56.100 -0.018 0.000 0.896 127 R CB 2.148 32.446 30.300 -0.003 0.000 1.187 127 R HN 0.427 nan 8.270 nan 0.000 0.440 128 V N 4.369 124.267 119.914 -0.027 0.000 2.811 128 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 128 V C -0.715 175.360 176.094 -0.031 0.000 1.063 128 V CA 0.183 62.464 62.300 -0.031 0.000 1.088 128 V CB 1.191 33.005 31.823 -0.015 0.000 0.982 128 V HN 0.492 nan 8.190 nan 0.000 0.485 129 V N 6.934 126.821 119.914 -0.044 0.000 2.668 129 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 129 V C -0.109 175.993 176.094 0.012 0.000 1.071 129 V CA -0.598 61.685 62.300 -0.029 0.000 0.894 129 V CB 2.027 33.754 31.823 -0.160 0.000 1.008 129 V HN 0.969 nan 8.190 nan 0.000 0.425 130 N N 4.333 123.061 118.700 0.047 0.000 2.389 130 N HA 0.263 5.003 4.740 -0.000 0.000 0.260 130 N C -0.521 175.038 175.510 0.081 0.000 1.191 130 N CA -0.134 52.949 53.050 0.056 0.000 0.885 130 N CB 0.858 39.364 38.487 0.031 0.000 1.162 130 N HN 0.615 nan 8.380 nan 0.000 0.512 131 I N 1.049 121.691 120.570 0.119 0.000 2.460 131 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 131 I C 1.275 177.500 176.117 0.181 0.000 1.057 131 I CA -0.643 60.747 61.300 0.151 0.000 1.179 131 I CB 1.483 39.599 38.000 0.194 0.000 1.329 131 I HN 0.025 nan 8.210 nan 0.000 0.478 132 A N 3.622 126.531 122.820 0.148 0.000 2.042 132 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 132 A C 2.136 179.837 177.584 0.194 0.000 1.167 132 A CA 2.257 54.390 52.037 0.160 0.000 0.649 132 A CB -0.405 18.679 19.000 0.139 0.000 0.809 132 A HN 0.723 nan 8.150 nan 0.000 0.457 133 S N -2.196 113.616 115.700 0.186 0.000 2.671 133 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 133 S C 0.283 175.006 174.600 0.205 0.000 0.951 133 S CA -0.497 57.824 58.200 0.201 0.000 0.932 133 S CB -0.760 62.523 63.200 0.138 0.000 0.777 133 S HN 0.467 nan 8.310 nan 0.000 0.508 134 Y N 2.368 122.725 120.300 0.096 0.000 2.610 134 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 134 Y C 0.531 176.469 175.900 0.063 0.000 1.201 134 Y CA -0.187 57.955 58.100 0.069 0.000 1.465 134 Y CB 0.486 38.978 38.460 0.054 0.000 1.283 134 Y HN 0.140 nan 8.280 nan 0.000 0.563 135 Q N 4.825 124.592 119.800 -0.056 0.000 2.456 135 Q HA 0.313 4.653 4.340 -0.000 0.000 0.234 135 Q C -1.296 174.770 176.000 0.110 0.000 1.061 135 Q CA -0.405 55.413 55.803 0.025 0.000 0.896 135 Q CB 0.500 29.198 28.738 -0.067 0.000 1.233 135 Q HN 0.581 nan 8.270 nan 0.000 0.506 136 V N 3.389 123.383 119.914 0.134 0.000 2.450 136 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 136 V C 0.361 176.224 176.094 -0.385 0.000 1.019 136 V CA 0.032 62.306 62.300 -0.043 0.000 1.062 136 V CB 0.400 32.116 31.823 -0.177 0.000 0.979 136 V HN 0.726 nan 8.190 nan 0.000 0.477 137 S N 7.938 123.520 115.700 -0.197 0.000 2.645 137 S HA 0.384 4.854 4.470 -0.000 0.000 0.266 137 S C -2.061 172.400 174.600 -0.233 0.000 1.258 137 S CA -0.764 57.320 58.200 -0.194 0.000 0.990 137 S CB 0.876 64.059 63.200 -0.028 0.000 0.967 137 S HN 0.710 nan 8.310 nan 0.000 0.556 138 P HA 0.169 nan 4.420 nan 0.000 0.272 138 P C -0.180 177.273 177.300 0.255 0.000 1.240 138 P CA -0.025 63.301 63.100 0.377 0.000 0.791 138 P CB 0.282 32.177 31.700 0.324 0.000 0.978 139 N N -2.159 116.724 118.700 0.304 0.000 2.927 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.220 139 N C -0.090 175.520 175.510 0.166 0.000 0.845 139 N CA 1.457 54.619 53.050 0.187 0.000 1.089 139 N CB -2.112 36.450 38.487 0.125 0.000 0.994 139 N HN 0.519 nan 8.380 nan 0.000 0.616 140 D N 1.488 121.987 120.400 0.166 0.000 2.478 140 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 140 D C 0.829 177.210 176.300 0.134 0.000 1.154 140 D CA 0.222 54.292 54.000 0.116 0.000 0.874 140 D CB 0.916 41.758 40.800 0.069 0.000 1.198 140 D HN 0.229 nan 8.370 nan 0.000 0.455 141 V N -0.653 119.315 119.914 0.089 0.000 2.394 141 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 141 V C 0.059 176.199 176.094 0.077 0.000 1.031 141 V CA -0.879 61.472 62.300 0.086 0.000 0.881 141 V CB 1.577 33.437 31.823 0.062 0.000 0.982 141 V HN 0.194 nan 8.190 nan 0.000 0.451 142 V N 5.044 125.027 119.914 0.115 0.000 2.240 142 V HA 0.458 4.578 4.120 -0.000 0.000 0.265 142 V C 0.810 177.019 176.094 0.192 0.000 1.073 142 V CA 0.330 62.712 62.300 0.137 0.000 0.857 142 V CB -0.055 31.880 31.823 0.186 0.000 1.114 142 V HN 1.174 nan 8.190 nan 0.000 0.469 143 S N 5.199 120.949 115.700 0.082 0.000 2.690 143 S HA 0.813 5.283 4.470 -0.000 0.000 0.285 143 S C -0.366 174.163 174.600 -0.118 0.000 1.135 143 S CA -0.760 57.450 58.200 0.017 0.000 1.020 143 S CB 1.732 64.927 63.200 -0.008 0.000 1.159 143 S HN 0.372 nan 8.310 nan 0.000 0.534 144 I N 0.186 120.627 120.570 -0.216 0.000 2.730 144 I HA 0.406 4.576 4.170 -0.000 0.000 0.298 144 I C -0.115 175.902 176.117 -0.166 0.000 1.089 144 I CA -0.973 60.158 61.300 -0.281 0.000 1.041 144 I CB 1.997 39.688 38.000 -0.516 0.000 1.235 144 I HN 0.494 nan 8.210 nan 0.000 0.423 145 R N 3.377 123.800 120.500 -0.128 0.000 2.402 145 R HA 0.014 4.354 4.340 -0.000 0.000 0.331 145 R C 0.818 177.067 176.300 -0.085 0.000 1.040 145 R CA -0.063 55.987 56.100 -0.083 0.000 0.980 145 R CB 0.540 30.806 30.300 -0.057 0.000 0.967 145 R HN 0.615 nan 8.270 nan 0.000 0.440 146 E N 3.602 123.758 120.200 -0.073 0.000 2.164 146 E HA -0.319 4.031 4.350 -0.000 0.000 0.206 146 E C 1.159 177.727 176.600 -0.053 0.000 1.032 146 E CA 2.055 58.416 56.400 -0.064 0.000 0.832 146 E CB -0.364 29.308 29.700 -0.046 0.000 0.742 146 E HN 0.482 nan 8.360 nan 0.000 0.460 147 K N 0.571 120.946 120.400 -0.042 0.000 2.360 147 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 147 K C 1.709 178.287 176.600 -0.037 0.000 1.046 147 K CA 1.655 57.922 56.287 -0.032 0.000 0.940 147 K CB -0.317 32.169 32.500 -0.022 0.000 0.748 147 K HN 0.280 nan 8.250 nan 0.000 0.465 148 A N 1.128 123.917 122.820 -0.052 0.000 2.226 148 A HA 0.091 4.411 4.320 -0.000 0.000 0.207 148 A C 1.770 179.304 177.584 -0.084 0.000 1.293 148 A CA 0.140 52.141 52.037 -0.059 0.000 0.968 148 A CB -0.066 18.899 19.000 -0.057 0.000 1.044 148 A HN 0.348 nan 8.150 nan 0.000 0.493 149 K N -0.126 120.211 120.400 -0.105 0.000 2.442 149 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 149 K C 0.846 177.395 176.600 -0.085 0.000 1.044 149 K CA 1.567 57.774 56.287 -0.132 0.000 0.948 149 K CB -0.117 32.294 32.500 -0.148 0.000 0.762 149 K HN 0.049 nan 8.250 nan 0.000 0.472 150 K N 1.916 122.279 120.400 -0.061 0.000 2.969 150 K HA 0.163 4.483 4.320 -0.000 0.000 0.222 150 K C -1.008 175.570 176.600 -0.037 0.000 1.172 150 K CA -0.187 56.074 56.287 -0.043 0.000 1.192 150 K CB 0.381 32.861 32.500 -0.034 0.000 1.111 150 K HN 0.254 nan 8.250 nan 0.000 0.457 151 Q N -0.471 119.304 119.800 -0.042 0.000 2.333 151 Q HA 0.176 4.516 4.340 -0.000 0.000 0.267 151 Q C 0.607 176.590 176.000 -0.028 0.000 1.012 151 Q CA -0.355 55.428 55.803 -0.035 0.000 0.824 151 Q CB 1.923 30.637 28.738 -0.041 0.000 1.290 151 Q HN 0.238 nan 8.270 nan 0.000 0.449 152 S N 3.516 119.204 115.700 -0.021 0.000 2.401 152 S HA -0.335 4.135 4.470 -0.000 0.000 0.236 152 S C 1.758 176.350 174.600 -0.013 0.000 1.058 152 S CA 2.551 60.742 58.200 -0.015 0.000 1.151 152 S CB -0.081 63.111 63.200 -0.013 0.000 1.049 152 S HN 0.799 nan 8.310 nan 0.000 0.432 153 R N 0.754 121.245 120.500 -0.014 0.000 2.159 153 R HA -0.158 4.182 4.340 -0.000 0.000 0.249 153 R C 2.004 178.304 176.300 -0.000 0.000 1.136 153 R CA 2.211 58.306 56.100 -0.009 0.000 0.951 153 R CB -1.737 28.554 30.300 -0.015 0.000 0.876 153 R HN 0.393 nan 8.270 nan 0.000 0.440 154 V N 3.008 122.917 119.914 -0.009 0.000 2.223 154 V HA -0.384 3.736 4.120 -0.000 0.000 0.246 154 V C 2.687 178.800 176.094 0.031 0.000 1.045 154 V CA 2.539 64.840 62.300 0.002 0.000 1.004 154 V CB -0.971 30.822 31.823 -0.050 0.000 0.641 154 V HN 0.581 nan 8.190 nan 0.000 0.457 155 K N 2.214 122.623 120.400 0.014 0.000 2.074 155 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 155 K C 2.171 178.777 176.600 0.009 0.000 1.048 155 K CA 2.305 58.604 56.287 0.020 0.000 0.926 155 K CB -1.317 31.186 32.500 0.004 0.000 0.713 155 K HN 0.467 nan 8.250 nan 0.000 0.444 156 A N 1.843 124.664 122.820 0.001 0.000 1.997 156 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 156 A C 2.524 180.103 177.584 -0.009 0.000 1.172 156 A CA 2.536 54.570 52.037 -0.005 0.000 0.645 156 A CB -0.746 18.252 19.000 -0.004 0.000 0.813 156 A HN 0.605 nan 8.150 nan 0.000 0.454 157 A N -0.629 122.189 122.820 -0.003 0.000 1.872 157 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 157 A C 1.899 179.450 177.584 -0.056 0.000 1.187 157 A CA 1.454 53.477 52.037 -0.023 0.000 0.614 157 A CB -0.534 18.463 19.000 -0.004 0.000 0.826 157 A HN 0.430 nan 8.150 nan 0.000 0.442 158 L N 0.372 121.577 121.223 -0.030 0.000 2.353 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 158 L C 2.284 179.117 176.870 -0.063 0.000 1.133 158 L CA 1.652 56.457 54.840 -0.060 0.000 0.798 158 L CB -0.611 41.442 42.059 -0.011 0.000 0.922 158 L HN 0.572 nan 8.230 nan 0.000 0.445 159 E N 0.806 120.980 120.200 -0.043 0.000 2.038 159 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 159 E C 1.960 178.529 176.600 -0.052 0.000 1.000 159 E CA 1.753 58.129 56.400 -0.039 0.000 0.803 159 E CB 0.018 29.702 29.700 -0.026 0.000 0.750 159 E HN 0.487 nan 8.360 nan 0.000 0.448 160 L N -1.178 120.010 121.223 -0.059 0.000 2.270 160 L HA 0.246 4.586 4.340 -0.000 0.000 0.210 160 L C 2.372 179.182 176.870 -0.101 0.000 1.104 160 L CA 1.419 56.220 54.840 -0.065 0.000 0.804 160 L CB -1.774 40.255 42.059 -0.050 0.000 0.937 160 L HN 0.036 nan 8.230 nan 0.000 0.450 161 A N 0.968 123.706 122.820 -0.137 0.000 2.015 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 161 A C 2.328 179.815 177.584 -0.162 0.000 1.163 161 A CA 1.456 53.376 52.037 -0.195 0.000 0.646 161 A CB -0.595 18.253 19.000 -0.254 0.000 0.806 161 A HN 0.622 nan 8.150 nan 0.000 0.448 162 E N 0.092 120.219 120.200 -0.122 0.000 2.153 162 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 162 E C 1.925 178.471 176.600 -0.090 0.000 0.988 162 E CA 1.494 57.833 56.400 -0.102 0.000 0.811 162 E CB -0.121 29.534 29.700 -0.075 0.000 0.746 162 E HN 0.851 nan 8.360 nan 0.000 0.466 163 Q N 0.240 119.991 119.800 -0.083 0.000 2.107 163 Q HA -0.002 4.338 4.340 -0.000 0.000 0.195 163 Q C 1.210 177.163 176.000 -0.078 0.000 0.964 163 Q CA 0.066 55.829 55.803 -0.067 0.000 0.833 163 Q CB -0.265 28.442 28.738 -0.051 0.000 0.910 163 Q HN -0.031 nan 8.270 nan 0.000 0.465 164 R N 2.578 123.020 120.500 -0.097 0.000 2.697 164 R HA -0.089 4.251 4.340 -0.000 0.000 0.265 164 R C -0.226 175.998 176.300 -0.127 0.000 1.009 164 R CA 0.027 56.059 56.100 -0.115 0.000 1.099 164 R CB 0.348 30.554 30.300 -0.157 0.000 0.965 164 R HN -0.024 nan 8.270 nan 0.000 0.428 165 E N 2.647 122.777 120.200 -0.116 0.000 2.604 165 E HA -0.124 4.226 4.350 -0.000 0.000 0.267 165 E C -0.839 175.672 176.600 -0.148 0.000 0.970 165 E CA 1.016 57.351 56.400 -0.108 0.000 0.956 165 E CB 0.494 30.144 29.700 -0.085 0.000 0.939 165 E HN 0.427 nan 8.360 nan 0.000 0.465 166 K N 5.242 125.557 120.400 -0.143 0.000 2.087 166 K HA 0.335 4.655 4.320 -0.000 0.000 0.255 166 K C -1.792 174.675 176.600 -0.221 0.000 0.988 166 K CA -1.671 54.501 56.287 -0.192 0.000 0.915 166 K CB 0.799 33.197 32.500 -0.171 0.000 1.043 166 K HN 0.581 nan 8.250 nan 0.000 0.457 167 P HA 0.132 nan 4.420 nan 0.000 0.341 167 P C 0.048 177.123 177.300 -0.375 0.000 1.407 167 P CA 0.387 63.157 63.100 -0.550 0.000 0.837 167 P CB 0.369 31.480 31.700 -0.982 0.000 2.024 168 T N -7.266 107.010 114.554 -0.463 0.000 3.852 168 T HA 0.091 4.441 4.350 -0.000 0.000 0.302 168 T C 0.008 174.702 174.700 -0.010 0.000 0.887 168 T CA -0.268 61.759 62.100 -0.122 0.000 0.826 168 T CB -1.277 67.634 68.868 0.073 0.000 1.185 168 T HN 0.620 nan 8.240 nan 0.000 0.787 169 W N 2.707 123.907 121.300 -0.168 0.000 2.407 169 W HA 0.776 5.436 4.660 0.000 0.000 0.370 169 W C -0.657 175.654 176.519 -0.347 0.000 0.928 169 W CA -1.205 55.995 57.345 -0.243 0.000 2.005 169 W CB 0.087 29.378 29.460 -0.283 0.000 1.171 169 W HN 0.337 nan 8.180 nan 0.000 0.572 170 L N -1.371 119.549 121.223 -0.504 0.000 2.591 170 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 170 L C -0.832 175.864 176.870 -0.289 0.000 0.935 170 L CA -1.189 53.413 54.840 -0.397 0.000 0.873 170 L CB 1.743 43.500 42.059 -0.504 0.000 1.397 170 L HN -0.064 nan 8.230 nan 0.000 0.414 171 E N 1.590 121.690 120.200 -0.166 0.000 2.214 171 E HA 0.661 5.011 4.350 -0.000 0.000 0.274 171 E C -1.197 175.333 176.600 -0.117 0.000 0.977 171 E CA -1.038 55.285 56.400 -0.129 0.000 0.827 171 E CB 3.269 32.927 29.700 -0.070 0.000 1.130 171 E HN 0.461 nan 8.360 nan 0.000 0.394 172 V N 2.702 122.543 119.914 -0.122 0.000 2.532 172 V HA 0.097 4.217 4.120 -0.000 0.000 0.294 172 V C -1.189 174.871 176.094 -0.058 0.000 1.036 172 V CA -0.650 61.585 62.300 -0.108 0.000 0.876 172 V CB 1.623 33.307 31.823 -0.232 0.000 1.012 172 V HN 0.773 nan 8.190 nan 0.000 0.432 173 D N 5.972 126.373 120.400 0.001 0.000 2.608 173 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 173 D C 1.366 177.691 176.300 0.042 0.000 1.123 173 D CA 0.544 54.550 54.000 0.011 0.000 1.030 173 D CB 1.332 42.144 40.800 0.020 0.000 1.093 173 D HN 0.821 nan 8.370 nan 0.000 0.497 174 A N 2.523 125.357 122.820 0.023 0.000 2.023 174 A HA -0.238 4.082 4.320 -0.000 0.000 0.223 174 A C 2.088 179.706 177.584 0.056 0.000 1.180 174 A CA 2.106 54.177 52.037 0.056 0.000 0.659 174 A CB -0.837 18.163 19.000 -0.000 0.000 0.817 174 A HN 0.565 nan 8.150 nan 0.000 0.466 175 G N 0.492 109.307 108.800 0.025 0.000 2.587 175 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 175 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 175 G C 1.380 176.291 174.900 0.018 0.000 1.240 175 G CA 1.310 46.419 45.100 0.015 0.000 0.794 175 G HN 0.810 nan 8.290 nan 0.000 0.580 176 K N -0.194 120.217 120.400 0.020 0.000 2.469 176 K HA 0.352 4.672 4.320 -0.000 0.000 0.201 176 K C 0.391 176.997 176.600 0.011 0.000 1.028 176 K CA -0.238 56.055 56.287 0.009 0.000 1.170 176 K CB 0.003 32.506 32.500 0.005 0.000 0.874 176 K HN 0.131 nan 8.250 nan 0.000 0.507 177 M N 1.086 120.717 119.600 0.051 0.000 2.632 177 M HA -0.174 4.306 4.480 -0.000 0.000 0.184 177 M C -0.941 175.424 176.300 0.109 0.000 0.976 177 M CA 1.162 56.503 55.300 0.068 0.000 0.612 177 M CB -2.113 30.402 32.600 -0.143 0.000 1.181 177 M HN 0.519 nan 8.290 nan 0.000 0.840 178 E N -0.728 119.603 120.200 0.218 0.000 2.355 178 E HA 0.896 5.246 4.350 -0.000 0.000 0.261 178 E C 0.397 177.140 176.600 0.239 0.000 0.943 178 E CA -0.405 56.107 56.400 0.187 0.000 0.806 178 E CB 2.583 32.334 29.700 0.086 0.000 1.286 178 E HN 0.552 nan 8.360 nan 0.000 0.424 179 G N 0.006 108.901 108.800 0.158 0.000 2.732 179 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 179 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 179 G C -1.383 173.568 174.900 0.085 0.000 1.448 179 G CA -0.346 44.811 45.100 0.094 0.000 0.911 179 G HN 0.313 nan 8.290 nan 0.000 0.528 180 T N 0.511 115.100 114.554 0.057 0.000 2.933 180 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 180 T C -1.366 173.410 174.700 0.127 0.000 1.092 180 T CA -0.408 61.750 62.100 0.096 0.000 1.008 180 T CB 1.853 70.756 68.868 0.058 0.000 1.102 180 T HN 0.422 nan 8.240 nan 0.000 0.469 181 F N 3.776 123.759 119.950 0.055 0.000 2.451 181 F HA 0.348 4.875 4.527 -0.000 0.000 0.356 181 F C 1.521 177.387 175.800 0.110 0.000 1.178 181 F CA -0.561 57.500 58.000 0.102 0.000 1.210 181 F CB 0.104 39.184 39.000 0.132 0.000 1.504 181 F HN 0.521 nan 8.300 nan 0.000 0.598 182 K N 2.465 122.835 120.400 -0.050 0.000 2.000 182 K HA -0.187 4.133 4.320 -0.000 0.000 0.218 182 K C 0.155 176.781 176.600 0.044 0.000 1.053 182 K CA 1.806 58.090 56.287 -0.004 0.000 0.946 182 K CB 0.042 32.517 32.500 -0.042 0.000 0.723 182 K HN 0.542 nan 8.250 nan 0.000 0.446 183 R N -1.147 119.328 120.500 -0.042 0.000 2.741 183 R HA 0.254 4.594 4.340 -0.000 0.000 0.276 183 R C -1.526 174.755 176.300 -0.031 0.000 1.028 183 R CA -1.024 55.110 56.100 0.056 0.000 0.865 183 R CB 0.200 30.538 30.300 0.063 0.000 1.268 183 R HN -0.292 nan 8.270 nan 0.000 0.475 184 K N 2.264 122.722 120.400 0.097 0.000 2.530 184 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 184 K C -1.900 174.537 176.600 -0.272 0.000 1.004 184 K CA -0.820 55.472 56.287 0.008 0.000 1.071 184 K CB 0.131 32.652 32.500 0.034 0.000 0.876 184 K HN 0.534 nan 8.250 nan 0.000 0.487 185 P HA 0.027 nan 4.420 nan 0.000 0.271 185 P C 0.094 177.098 177.300 -0.494 0.000 1.380 185 P CA -0.169 62.313 63.100 -1.029 0.000 0.992 185 P CB 0.455 30.929 31.700 -2.042 0.000 1.230 186 E N 3.002 123.039 120.200 -0.272 0.000 2.459 186 E HA -0.114 4.236 4.350 -0.000 0.000 0.264 186 E C 1.250 177.761 176.600 -0.150 0.000 1.055 186 E CA 0.017 56.326 56.400 -0.152 0.000 0.957 186 E CB 0.616 30.270 29.700 -0.078 0.000 0.952 186 E HN 0.124 nan 8.360 nan 0.000 0.448 187 R N 2.049 122.489 120.500 -0.100 0.000 2.261 187 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 187 R C 1.823 178.094 176.300 -0.049 0.000 1.141 187 R CA 1.631 57.687 56.100 -0.074 0.000 1.001 187 R CB -0.408 29.864 30.300 -0.048 0.000 0.866 187 R HN 0.349 nan 8.270 nan 0.000 0.468 188 S N 0.464 116.140 115.700 -0.041 0.000 2.338 188 S HA -0.137 4.333 4.470 -0.000 0.000 0.218 188 S C 1.220 175.825 174.600 0.008 0.000 1.032 188 S CA 1.543 59.736 58.200 -0.012 0.000 0.999 188 S CB -0.318 62.879 63.200 -0.005 0.000 0.905 188 S HN 0.696 nan 8.310 nan 0.000 0.439 189 D N 0.732 121.139 120.400 0.013 0.000 2.213 189 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 189 D C 0.737 177.090 176.300 0.087 0.000 0.961 189 D CA 0.331 54.387 54.000 0.094 0.000 0.853 189 D CB -0.231 40.690 40.800 0.202 0.000 0.967 189 D HN 0.242 nan 8.370 nan 0.000 0.496 190 L N 1.484 122.640 121.223 -0.112 0.000 2.397 190 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 190 L C -0.775 176.071 176.870 -0.041 0.000 1.136 190 L CA 0.068 54.810 54.840 -0.164 0.000 1.019 190 L CB -0.708 41.056 42.059 -0.492 0.000 1.352 190 L HN 0.306 nan 8.230 nan 0.000 0.420 191 S N 2.394 118.119 115.700 0.041 0.000 2.930 191 S HA 0.989 5.459 4.470 -0.000 0.000 0.306 191 S C -0.621 174.028 174.600 0.082 0.000 1.238 191 S CA -0.036 58.194 58.200 0.049 0.000 1.000 191 S CB 2.141 65.355 63.200 0.022 0.000 1.342 191 S HN 0.991 nan 8.310 nan 0.000 0.575 192 A N 0.025 122.886 122.820 0.067 0.000 2.534 192 A HA 0.495 4.815 4.320 -0.000 0.000 0.282 192 A C -1.801 175.814 177.584 0.053 0.000 1.016 192 A CA -0.234 51.848 52.037 0.074 0.000 0.551 192 A CB -0.761 18.304 19.000 0.108 0.000 1.560 192 A HN 0.659 nan 8.150 nan 0.000 0.709 193 D N 1.008 121.438 120.400 0.050 0.000 3.085 193 D HA 0.298 4.938 4.640 -0.000 0.000 0.243 193 D C -0.538 175.782 176.300 0.034 0.000 1.232 193 D CA 0.706 54.727 54.000 0.035 0.000 0.913 193 D CB -0.122 40.695 40.800 0.028 0.000 1.108 193 D HN 0.415 nan 8.370 nan 0.000 0.468 194 I N 1.888 122.483 120.570 0.042 0.000 2.750 194 I HA 0.097 4.267 4.170 -0.000 0.000 0.279 194 I C -0.837 175.315 176.117 0.057 0.000 1.206 194 I CA -0.891 60.436 61.300 0.045 0.000 1.101 194 I CB 0.113 38.143 38.000 0.051 0.000 1.431 194 I HN -0.146 nan 8.210 nan 0.000 0.551 195 N N 5.329 124.073 118.700 0.073 0.000 2.423 195 N HA -0.080 4.660 4.740 -0.000 0.000 0.275 195 N C 1.172 176.798 175.510 0.192 0.000 1.283 195 N CA -0.166 52.958 53.050 0.124 0.000 0.932 195 N CB 0.564 39.146 38.487 0.158 0.000 1.185 195 N HN 0.538 nan 8.380 nan 0.000 0.483 196 E N 3.093 123.384 120.200 0.150 0.000 2.106 196 E HA -0.325 4.025 4.350 -0.000 0.000 0.192 196 E C 1.356 178.036 176.600 0.134 0.000 0.984 196 E CA 1.211 57.680 56.400 0.114 0.000 0.806 196 E CB -0.806 28.943 29.700 0.081 0.000 0.750 196 E HN 0.854 nan 8.360 nan 0.000 0.458 197 H N 1.846 120.917 119.070 0.002 0.000 2.400 197 H HA -0.179 4.377 4.556 -0.000 0.000 0.295 197 H C 2.092 177.412 175.328 -0.014 0.000 1.118 197 H CA 1.640 57.693 56.048 0.007 0.000 1.256 197 H CB -1.100 28.667 29.762 0.009 0.000 1.365 197 H HN 0.196 nan 8.280 nan 0.000 0.502 198 L N 1.588 122.403 121.223 -0.680 0.000 2.081 198 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 198 L C 2.929 179.615 176.870 -0.308 0.000 1.080 198 L CA 1.967 56.453 54.840 -0.590 0.000 0.754 198 L CB -0.597 41.261 42.059 -0.336 0.000 0.893 198 L HN 0.618 nan 8.230 nan 0.000 0.433 199 I N -3.467 116.962 120.570 -0.234 0.000 2.480 199 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 199 I C 2.218 178.113 176.117 -0.370 0.000 1.124 199 I CA 1.195 62.305 61.300 -0.318 0.000 1.444 199 I CB -0.646 37.166 38.000 -0.313 0.000 1.098 199 I HN 0.044 nan 8.210 nan 0.000 0.428 200 V N 0.028 119.844 119.914 -0.164 0.000 2.720 200 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 200 V C 2.051 178.133 176.094 -0.021 0.000 1.082 200 V CA 1.940 64.255 62.300 0.026 0.000 1.101 200 V CB -0.992 30.971 31.823 0.232 0.000 0.693 200 V HN 0.569 nan 8.190 nan 0.000 0.479 201 E N 0.555 120.700 120.200 -0.092 0.000 2.060 201 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 201 E C 2.072 178.632 176.600 -0.066 0.000 0.974 201 E CA 1.067 57.431 56.400 -0.060 0.000 0.808 201 E CB -0.321 29.321 29.700 -0.097 0.000 0.768 201 E HN 0.536 nan 8.360 nan 0.000 0.453 202 L N 0.628 121.778 121.223 -0.121 0.000 2.129 202 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 202 L C 1.283 178.173 176.870 0.034 0.000 1.087 202 L CA 1.762 56.568 54.840 -0.057 0.000 0.757 202 L CB -0.552 41.421 42.059 -0.144 0.000 0.896 202 L HN 0.198 nan 8.230 nan 0.000 0.434 203 Y N -0.681 119.421 120.300 -0.331 0.000 2.627 203 Y HA 0.113 4.663 4.550 -0.000 0.000 0.339 203 Y C 0.827 176.574 175.900 -0.254 0.000 1.137 203 Y CA -0.195 57.634 58.100 -0.451 0.000 1.361 203 Y CB -0.015 37.777 38.460 -1.114 0.000 1.180 203 Y HN 0.322 nan 8.280 nan 0.000 0.512 204 S N -1.679 114.030 115.700 0.016 0.000 2.927 204 S HA 0.035 4.505 4.470 -0.000 0.000 0.246 204 S C 0.180 174.791 174.600 0.017 0.000 0.907 204 S CA -0.635 57.583 58.200 0.031 0.000 1.326 204 S CB 0.404 63.643 63.200 0.066 0.000 1.216 204 S HN 0.266 nan 8.310 nan 0.000 0.652 205 K N 0.000 120.409 120.400 0.016 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.291 56.287 0.007 0.000 0.838 205 K CB 0.000 32.512 32.500 0.021 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543