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 3fng_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.117 62.100 0.029 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 G N 0.317 109.138 108.800 0.035 0.000 3.115 3 G HA2 0.274 4.235 3.960 0.002 0.000 0.291 3 G HA3 0.274 4.235 3.960 0.002 0.000 0.291 3 G C 0.682 175.622 174.900 0.067 0.000 1.012 3 G CA 0.394 45.518 45.100 0.041 0.000 0.929 3 G HN 1.888 nan 8.290 nan 0.000 0.413 4 L N 1.935 123.201 121.223 0.072 0.000 2.131 4 L HA 0.146 4.487 4.340 0.002 0.000 0.210 4 L C 1.907 178.854 176.870 0.128 0.000 1.092 4 L CA 1.768 56.681 54.840 0.120 0.000 0.759 4 L CB -0.027 42.090 42.059 0.097 0.000 0.903 4 L HN 0.539 nan 8.230 nan 0.000 0.435 5 L N -0.350 120.921 121.223 0.080 0.000 3.110 5 L HA 0.284 4.625 4.340 0.002 0.000 0.266 5 L C -0.031 176.864 176.870 0.043 0.000 1.257 5 L CA -0.214 54.663 54.840 0.062 0.000 1.038 5 L CB -0.832 41.255 42.059 0.047 0.000 1.395 5 L HN 0.124 nan 8.230 nan 0.000 0.566 6 D N 0.758 121.186 120.400 0.047 0.000 2.531 6 D HA 0.199 4.841 4.640 0.002 0.000 0.239 6 D C 1.282 177.596 176.300 0.024 0.000 1.144 6 D CA 1.575 55.595 54.000 0.033 0.000 0.869 6 D CB 1.022 41.844 40.800 0.037 0.000 1.160 6 D HN 0.520 nan 8.370 nan 0.000 0.484 7 G N 3.261 112.071 108.800 0.016 0.000 2.199 7 G HA2 -0.293 3.668 3.960 0.002 0.000 0.254 7 G HA3 -0.293 3.668 3.960 0.002 0.000 0.254 7 G C 0.353 175.258 174.900 0.007 0.000 0.982 7 G CA 0.139 45.245 45.100 0.010 0.000 0.632 7 G HN 0.521 nan 8.290 nan 0.000 0.529 8 K N 0.637 121.043 120.400 0.010 0.000 2.218 8 K HA 0.513 4.834 4.320 0.002 0.000 0.276 8 K C 0.410 177.013 176.600 0.003 0.000 1.022 8 K CA -0.396 55.895 56.287 0.008 0.000 0.946 8 K CB 0.842 33.350 32.500 0.014 0.000 1.000 8 K HN 0.186 nan 8.250 nan 0.000 0.468 9 R N 2.944 123.444 120.500 0.000 0.000 2.255 9 R HA 0.428 4.769 4.340 0.002 0.000 0.326 9 R C -0.468 175.829 176.300 -0.004 0.000 0.986 9 R CA -0.414 55.683 56.100 -0.004 0.000 0.847 9 R CB 0.666 30.962 30.300 -0.006 0.000 1.111 9 R HN 0.482 nan 8.270 nan 0.000 0.452 10 I N 4.100 124.667 120.570 -0.004 0.000 2.499 10 I HA 0.193 4.364 4.170 0.002 0.000 0.288 10 I C -0.823 175.291 176.117 -0.005 0.000 1.048 10 I CA -1.106 60.193 61.300 -0.002 0.000 1.062 10 I CB 2.035 40.038 38.000 0.005 0.000 1.238 10 I HN 0.253 nan 8.210 nan 0.000 0.426 11 L N 8.601 129.821 121.223 -0.004 0.000 2.290 11 L HA 0.557 4.898 4.340 0.002 0.000 0.284 11 L C -0.802 176.072 176.870 0.007 0.000 1.078 11 L CA -0.223 54.615 54.840 -0.003 0.000 0.815 11 L CB 1.316 43.370 42.059 -0.008 0.000 1.162 11 L HN 0.323 nan 8.230 nan 0.000 0.435 12 V N 5.338 125.255 119.914 0.005 0.000 2.407 12 V HA 0.467 4.588 4.120 0.002 0.000 0.291 12 V C 0.375 176.477 176.094 0.014 0.000 1.018 12 V CA -0.453 61.855 62.300 0.013 0.000 0.842 12 V CB 1.446 33.271 31.823 0.003 0.000 0.996 12 V HN 0.976 nan 8.190 nan 0.000 0.426 13 S N 2.991 118.699 115.700 0.014 0.000 2.707 13 S HA 0.787 5.258 4.470 0.002 0.000 0.276 13 S C 1.079 175.684 174.600 0.007 0.000 1.179 13 S CA 0.233 58.432 58.200 -0.000 0.000 0.992 13 S CB 1.549 64.725 63.200 -0.039 0.000 1.030 13 S HN 2.191 nan 8.310 nan 0.000 0.554 14 G N -0.224 108.582 108.800 0.010 0.000 2.176 14 G HA2 -0.215 3.746 3.960 0.002 0.000 0.253 14 G HA3 -0.215 3.746 3.960 0.002 0.000 0.253 14 G C -0.030 174.916 174.900 0.076 0.000 0.979 14 G CA 0.043 45.161 45.100 0.031 0.000 0.641 14 G HN 0.808 nan 8.290 nan 0.000 0.530 15 I N 0.450 121.073 120.570 0.088 0.000 2.533 15 I HA 0.331 4.502 4.170 0.002 0.000 0.284 15 I C 1.416 177.594 176.117 0.103 0.000 1.109 15 I CA -0.033 61.342 61.300 0.124 0.000 1.412 15 I CB 0.998 39.090 38.000 0.154 0.000 1.396 15 I HN 0.144 nan 8.210 nan 0.000 0.543 16 I N 4.353 124.979 120.570 0.094 0.000 4.398 16 I HA 0.081 4.252 4.170 0.002 0.000 0.310 16 I C 0.789 176.921 176.117 0.025 0.000 1.232 16 I CA 0.797 62.134 61.300 0.062 0.000 1.312 16 I CB 0.691 38.733 38.000 0.070 0.000 1.347 16 I HN 0.719 nan 8.210 nan 0.000 0.454 17 T N -2.477 112.082 114.554 0.007 0.000 2.742 17 T HA 0.268 4.619 4.350 0.002 0.000 0.282 17 T C 0.230 174.811 174.700 -0.198 0.000 1.025 17 T CA 0.078 62.133 62.100 -0.075 0.000 1.020 17 T CB 0.893 69.723 68.868 -0.063 0.000 1.317 17 T HN 0.247 nan 8.240 nan 0.000 0.538 18 D N -0.140 120.017 120.400 -0.405 0.000 2.340 18 D HA 0.057 4.698 4.640 0.002 0.000 0.220 18 D C 1.099 177.158 176.300 -0.402 0.000 1.039 18 D CA -0.015 53.420 54.000 -0.941 0.000 0.866 18 D CB 0.005 40.232 40.800 -0.955 0.000 0.913 18 D HN 0.336 nan 8.370 nan 0.000 0.523 19 S N -0.137 115.503 115.700 -0.099 0.000 2.535 19 S HA 0.040 4.511 4.470 0.002 0.000 0.214 19 S C 0.775 175.472 174.600 0.161 0.000 0.980 19 S CA -0.394 57.855 58.200 0.082 0.000 0.907 19 S CB 0.348 63.556 63.200 0.014 0.000 0.790 19 S HN 0.133 nan 8.310 nan 0.000 0.510 20 S N 1.756 117.549 115.700 0.154 0.000 2.552 20 S HA 0.171 4.642 4.470 0.002 0.000 0.289 20 S C 1.457 176.230 174.600 0.288 0.000 1.304 20 S CA -0.166 58.146 58.200 0.187 0.000 1.063 20 S CB 0.171 63.479 63.200 0.179 0.000 0.848 20 S HN 0.302 nan 8.310 nan 0.000 0.499 21 I N 2.701 123.387 120.570 0.193 0.000 2.208 21 I HA -0.282 3.889 4.170 0.002 0.000 0.245 21 I C 2.515 178.762 176.117 0.216 0.000 1.097 21 I CA 1.521 62.936 61.300 0.191 0.000 1.363 21 I CB -0.544 37.530 38.000 0.123 0.000 1.051 21 I HN 0.789 nan 8.210 nan 0.000 0.413 22 A N 0.508 123.433 122.820 0.175 0.000 1.978 22 A HA -0.273 4.048 4.320 0.002 0.000 0.220 22 A C 2.222 179.885 177.584 0.131 0.000 1.170 22 A CA 1.483 53.599 52.037 0.132 0.000 0.636 22 A CB -0.980 18.082 19.000 0.103 0.000 0.810 22 A HN 0.472 nan 8.150 nan 0.000 0.448 23 F N 0.389 120.372 119.950 0.055 0.000 2.069 23 F HA -0.237 4.291 4.527 0.002 0.000 0.298 23 F C 2.546 178.289 175.800 -0.095 0.000 1.113 23 F CA 2.333 60.312 58.000 -0.035 0.000 1.214 23 F CB -0.301 38.646 39.000 -0.089 0.000 0.978 23 F HN 0.403 nan 8.300 nan 0.000 0.474 24 H N -0.098 119.077 119.070 0.176 0.000 2.423 24 H HA -0.074 4.483 4.556 0.002 0.000 0.297 24 H C 2.467 177.784 175.328 -0.019 0.000 1.075 24 H CA 1.773 57.863 56.048 0.070 0.000 1.342 24 H CB -0.326 29.515 29.762 0.132 0.000 1.395 24 H HN 0.349 nan 8.280 nan 0.000 0.530 25 I N 0.977 121.613 120.570 0.110 0.000 2.163 25 I HA -0.261 3.910 4.170 0.002 0.000 0.243 25 I C 2.906 179.004 176.117 -0.032 0.000 1.085 25 I CA 1.047 62.377 61.300 0.050 0.000 1.347 25 I CB -0.333 37.705 38.000 0.064 0.000 1.044 25 I HN 0.163 nan 8.210 nan 0.000 0.408 26 A N 0.771 123.529 122.820 -0.103 0.000 1.883 26 A HA -0.267 4.054 4.320 0.002 0.000 0.217 26 A C 2.443 179.897 177.584 -0.217 0.000 1.186 26 A CA 2.010 53.948 52.037 -0.165 0.000 0.624 26 A CB -0.713 18.150 19.000 -0.229 0.000 0.822 26 A HN 0.381 nan 8.150 nan 0.000 0.444 27 R N -0.350 119.946 120.500 -0.340 0.000 2.082 27 R HA -0.121 4.220 4.340 0.002 0.000 0.234 27 R C 1.968 178.188 176.300 -0.132 0.000 1.136 27 R CA 2.115 58.030 56.100 -0.308 0.000 0.935 27 R CB -0.613 29.445 30.300 -0.404 0.000 0.842 27 R HN 0.265 nan 8.270 nan 0.000 0.430 28 V N 1.420 121.294 119.914 -0.067 0.000 2.332 28 V HA -0.268 3.853 4.120 0.002 0.000 0.248 28 V C 2.566 178.650 176.094 -0.016 0.000 1.055 28 V CA 1.959 64.251 62.300 -0.015 0.000 1.038 28 V CB -0.935 30.903 31.823 0.025 0.000 0.651 28 V HN 0.604 nan 8.190 nan 0.000 0.450 29 A N -0.770 122.035 122.820 -0.025 0.000 1.877 29 A HA -0.300 4.021 4.320 0.002 0.000 0.216 29 A C 2.206 179.777 177.584 -0.022 0.000 1.186 29 A CA 2.068 54.096 52.037 -0.014 0.000 0.620 29 A CB -0.522 18.468 19.000 -0.017 0.000 0.822 29 A HN 0.618 nan 8.150 nan 0.000 0.443 30 Q N -0.497 119.273 119.800 -0.049 0.000 2.030 30 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 30 Q C 1.962 177.944 176.000 -0.030 0.000 0.986 30 Q CA 1.779 57.555 55.803 -0.046 0.000 0.843 30 Q CB -0.311 28.383 28.738 -0.073 0.000 0.904 30 Q HN 0.787 nan 8.270 nan 0.000 0.420 31 E N 0.355 120.536 120.200 -0.032 0.000 2.219 31 E HA -0.197 4.154 4.350 0.002 0.000 0.198 31 E C 1.450 178.048 176.600 -0.003 0.000 0.998 31 E CA 0.737 57.128 56.400 -0.015 0.000 0.818 31 E CB 0.055 29.748 29.700 -0.011 0.000 0.741 31 E HN 0.279 nan 8.360 nan 0.000 0.477 32 Q N -0.817 118.984 119.800 0.001 0.000 2.220 32 Q HA 0.134 4.475 4.340 0.002 0.000 0.205 32 Q C 0.947 176.958 176.000 0.018 0.000 0.865 32 Q CA 0.576 56.388 55.803 0.015 0.000 0.960 32 Q CB 1.393 30.146 28.738 0.026 0.000 1.097 32 Q HN 0.419 nan 8.270 nan 0.000 0.493 33 G N 0.407 109.211 108.800 0.007 0.000 2.175 33 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 33 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 33 G C 0.397 175.301 174.900 0.006 0.000 0.982 33 G CA 0.042 45.146 45.100 0.008 0.000 0.641 33 G HN 0.569 nan 8.290 nan 0.000 0.527 34 A N -0.127 122.695 122.820 0.004 0.000 2.386 34 A HA 0.622 4.943 4.320 0.002 0.000 0.248 34 A C 0.570 178.149 177.584 -0.008 0.000 1.082 34 A CA 0.939 52.977 52.037 0.001 0.000 0.789 34 A CB 0.469 19.470 19.000 0.001 0.000 1.025 34 A HN 1.015 nan 8.150 nan 0.000 0.490 35 Q N 1.912 121.708 119.800 -0.007 0.000 2.314 35 Q HA 0.595 4.936 4.340 0.002 0.000 0.259 35 Q C -1.541 174.451 176.000 -0.014 0.000 0.951 35 Q CA -0.404 55.392 55.803 -0.012 0.000 0.909 35 Q CB 0.673 29.406 28.738 -0.008 0.000 1.236 35 Q HN 0.701 nan 8.270 nan 0.000 0.444 36 L N 3.286 124.497 121.223 -0.021 0.000 2.344 36 L HA 0.646 4.987 4.340 0.002 0.000 0.272 36 L C -0.604 176.254 176.870 -0.019 0.000 1.035 36 L CA -1.232 53.595 54.840 -0.022 0.000 0.807 36 L CB 1.910 43.948 42.059 -0.035 0.000 1.237 36 L HN 0.440 nan 8.230 nan 0.000 0.442 37 V N 3.359 123.263 119.914 -0.016 0.000 2.495 37 V HA 0.482 4.603 4.120 0.002 0.000 0.298 37 V C -0.080 176.006 176.094 -0.013 0.000 1.031 37 V CA -0.484 61.807 62.300 -0.015 0.000 0.871 37 V CB 1.966 33.781 31.823 -0.014 0.000 0.988 37 V HN 0.490 nan 8.190 nan 0.000 0.432 38 L N 3.910 125.126 121.223 -0.011 0.000 2.330 38 L HA 0.855 5.196 4.340 0.002 0.000 0.271 38 L C 0.296 177.166 176.870 -0.000 0.000 1.013 38 L CA -0.454 54.384 54.840 -0.004 0.000 0.816 38 L CB 2.211 44.269 42.059 -0.002 0.000 1.287 38 L HN 0.776 nan 8.230 nan 0.000 0.435 39 T N -1.440 113.119 114.554 0.009 0.000 2.908 39 T HA 0.864 5.215 4.350 0.002 0.000 0.290 39 T C -0.273 174.449 174.700 0.036 0.000 1.034 39 T CA -0.674 61.435 62.100 0.014 0.000 1.010 39 T CB 2.069 70.945 68.868 0.013 0.000 1.068 39 T HN 0.820 nan 8.240 nan 0.000 0.481 40 G N 0.424 109.255 108.800 0.051 0.000 2.660 40 G HA2 0.578 4.539 3.960 0.002 0.000 0.294 40 G HA3 0.578 4.539 3.960 0.002 0.000 0.294 40 G C -0.713 174.274 174.900 0.146 0.000 1.369 40 G CA -0.867 44.283 45.100 0.082 0.000 0.912 40 G HN 0.648 nan 8.290 nan 0.000 0.479 41 F N 0.485 120.429 119.950 -0.011 0.000 2.304 41 F HA 0.313 4.841 4.527 0.002 0.000 0.267 41 F C 1.597 177.391 175.800 -0.009 0.000 1.062 41 F CA 1.527 59.521 58.000 -0.009 0.000 1.112 41 F CB 0.164 39.146 39.000 -0.030 0.000 1.118 41 F HN 0.449 nan 8.300 nan 0.000 0.575 42 D N -0.491 119.446 120.400 -0.771 0.000 2.490 42 D HA 0.099 4.740 4.640 0.002 0.000 0.244 42 D C 0.542 176.629 176.300 -0.355 0.000 0.979 42 D CA 0.545 54.038 54.000 -0.844 0.000 0.924 42 D CB 0.223 40.381 40.800 -1.070 0.000 1.075 42 D HN -0.082 nan 8.370 nan 0.000 0.488 43 R N 1.317 121.671 120.500 -0.242 0.000 3.570 43 R HA 0.226 4.567 4.340 0.002 0.000 0.233 43 R C 0.896 177.145 176.300 -0.086 0.000 1.492 43 R CA -0.163 55.854 56.100 -0.138 0.000 1.504 43 R CB -0.257 29.979 30.300 -0.107 0.000 1.314 43 R HN 0.186 nan 8.270 nan 0.000 0.687 44 L N 0.497 121.672 121.223 -0.080 0.000 2.131 44 L HA -0.131 4.210 4.340 0.002 0.000 0.210 44 L C 1.750 178.600 176.870 -0.033 0.000 1.092 44 L CA 1.780 56.592 54.840 -0.047 0.000 0.759 44 L CB -0.244 41.788 42.059 -0.045 0.000 0.903 44 L HN 0.472 nan 8.230 nan 0.000 0.435 45 R N -0.807 119.670 120.500 -0.038 0.000 2.090 45 R HA -0.137 4.204 4.340 0.002 0.000 0.228 45 R C 2.216 178.502 176.300 -0.024 0.000 1.110 45 R CA 0.711 56.794 56.100 -0.028 0.000 0.973 45 R CB -0.245 30.038 30.300 -0.029 0.000 0.869 45 R HN 0.168 nan 8.270 nan 0.000 0.440 46 L N 0.933 122.137 121.223 -0.031 0.000 1.989 46 L HA -0.207 4.135 4.340 0.002 0.000 0.211 46 L C 1.992 178.853 176.870 -0.014 0.000 1.071 46 L CA 1.704 56.528 54.840 -0.027 0.000 0.749 46 L CB -0.200 41.838 42.059 -0.035 0.000 0.890 46 L HN 0.145 nan 8.230 nan 0.000 0.431 47 I N -0.791 119.774 120.570 -0.010 0.000 2.208 47 I HA -0.352 3.819 4.170 0.002 0.000 0.245 47 I C 2.590 178.720 176.117 0.022 0.000 1.097 47 I CA 1.635 62.943 61.300 0.013 0.000 1.363 47 I CB -0.357 37.655 38.000 0.020 0.000 1.051 47 I HN 0.439 nan 8.210 nan 0.000 0.413 48 Q N 1.108 120.914 119.800 0.009 0.000 2.096 48 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 48 Q C 2.312 178.322 176.000 0.017 0.000 0.982 48 Q CA 1.674 57.484 55.803 0.012 0.000 0.850 48 Q CB -0.053 28.685 28.738 -0.000 0.000 0.901 48 Q HN 0.336 nan 8.270 nan 0.000 0.422 49 R N -0.265 120.239 120.500 0.008 0.000 2.091 49 R HA -0.148 4.193 4.340 0.002 0.000 0.238 49 R C 2.169 178.481 176.300 0.019 0.000 1.136 49 R CA 1.521 57.624 56.100 0.006 0.000 0.959 49 R CB -0.310 29.985 30.300 -0.008 0.000 0.856 49 R HN 0.359 nan 8.270 nan 0.000 0.437 50 I N 0.637 121.222 120.570 0.024 0.000 2.163 50 I HA -0.225 3.946 4.170 0.002 0.000 0.240 50 I C 2.625 178.844 176.117 0.170 0.000 1.081 50 I CA 1.979 63.305 61.300 0.045 0.000 1.353 50 I CB -1.741 36.272 38.000 0.022 0.000 1.054 50 I HN 0.304 nan 8.210 nan 0.000 0.407 51 T N -1.781 112.859 114.554 0.144 0.000 2.929 51 T HA -0.141 4.210 4.350 0.002 0.000 0.271 51 T C 1.394 176.147 174.700 0.088 0.000 1.085 51 T CA 1.096 63.276 62.100 0.134 0.000 1.125 51 T CB -0.395 68.513 68.868 0.067 0.000 0.874 51 T HN 0.168 nan 8.240 nan 0.000 0.494 52 D N 2.095 122.537 120.400 0.069 0.000 2.309 52 D HA -0.057 4.584 4.640 0.002 0.000 0.212 52 D C 2.171 178.508 176.300 0.061 0.000 0.968 52 D CA 0.707 54.735 54.000 0.046 0.000 0.882 52 D CB -0.168 40.648 40.800 0.028 0.000 0.918 52 D HN 0.683 nan 8.370 nan 0.000 0.503 53 R N -0.100 120.469 120.500 0.115 0.000 2.317 53 R HA 0.105 4.447 4.340 0.002 0.000 0.208 53 R C 0.366 176.761 176.300 0.158 0.000 0.914 53 R CA -0.490 55.691 56.100 0.135 0.000 1.060 53 R CB 0.101 30.480 30.300 0.131 0.000 1.015 53 R HN -0.001 nan 8.270 nan 0.000 0.498 54 L N 2.854 124.124 121.223 0.078 0.000 2.483 54 L HA 0.115 4.456 4.340 0.002 0.000 0.275 54 L C -1.185 175.655 176.870 -0.049 0.000 1.220 54 L CA -2.129 52.656 54.840 -0.093 0.000 0.833 54 L CB 0.485 42.445 42.059 -0.164 0.000 1.102 54 L HN -0.094 nan 8.230 nan 0.000 0.490 55 P HA -0.070 nan 4.420 nan 0.000 0.218 55 P C -0.393 176.888 177.300 -0.031 0.000 1.146 55 P CA 1.239 64.316 63.100 -0.039 0.000 0.813 55 P CB 0.301 31.973 31.700 -0.048 0.000 0.778 56 A N -1.666 121.129 122.820 -0.041 0.000 2.566 56 A HA 0.547 4.868 4.320 0.002 0.000 0.292 56 A C -0.792 176.775 177.584 -0.028 0.000 1.112 56 A CA -0.838 51.181 52.037 -0.030 0.000 0.707 56 A CB 1.116 20.098 19.000 -0.029 0.000 1.302 56 A HN -0.167 nan 8.150 nan 0.000 0.409 57 K N 0.141 120.530 120.400 -0.019 0.000 2.295 57 K HA 0.565 4.886 4.320 0.002 0.000 0.270 57 K C -0.185 176.403 176.600 -0.020 0.000 1.011 57 K CA 0.475 56.752 56.287 -0.016 0.000 0.953 57 K CB 1.023 33.516 32.500 -0.011 0.000 0.956 57 K HN 0.961 nan 8.250 nan 0.000 0.477 58 A N 2.942 125.751 122.820 -0.018 0.000 2.517 58 A HA 0.469 4.790 4.320 0.002 0.000 0.297 58 A C -2.738 174.837 177.584 -0.015 0.000 1.050 58 A CA -1.607 50.418 52.037 -0.020 0.000 0.694 58 A CB 0.838 19.821 19.000 -0.028 0.000 1.277 58 A HN 0.465 nan 8.150 nan 0.000 0.400 59 P HA 0.371 nan 4.420 nan 0.000 0.265 59 P C -0.864 176.427 177.300 -0.014 0.000 1.193 59 P CA 0.006 63.098 63.100 -0.014 0.000 0.765 59 P CB 0.470 32.161 31.700 -0.015 0.000 0.823 60 L N 4.368 125.583 121.223 -0.013 0.000 2.356 60 L HA 0.493 4.834 4.340 0.002 0.000 0.277 60 L C -1.335 175.523 176.870 -0.020 0.000 0.996 60 L CA -0.343 54.490 54.840 -0.011 0.000 0.822 60 L CB 0.889 42.945 42.059 -0.005 0.000 1.256 60 L HN 0.208 nan 8.230 nan 0.000 0.413 61 L N 3.029 124.238 121.223 -0.023 0.000 2.319 61 L HA 0.612 4.953 4.340 0.002 0.000 0.267 61 L C -0.246 176.595 176.870 -0.048 0.000 1.011 61 L CA -0.844 53.970 54.840 -0.042 0.000 0.818 61 L CB 1.917 43.949 42.059 -0.044 0.000 1.316 61 L HN 0.620 nan 8.230 nan 0.000 0.432 62 E N 1.841 121.984 120.200 -0.096 0.000 2.283 62 E HA 0.468 4.819 4.350 0.002 0.000 0.278 62 E C -1.574 174.942 176.600 -0.140 0.000 1.027 62 E CA -0.644 55.691 56.400 -0.109 0.000 0.843 62 E CB 1.550 31.141 29.700 -0.181 0.000 1.062 62 E HN 0.399 nan 8.360 nan 0.000 0.401 63 L N 5.005 126.252 121.223 0.041 0.000 2.555 63 L HA 0.306 4.647 4.340 0.002 0.000 0.264 63 L C -1.740 175.319 176.870 0.315 0.000 0.972 63 L CA -0.542 54.394 54.840 0.161 0.000 0.876 63 L CB 1.702 43.807 42.059 0.077 0.000 1.216 63 L HN 0.475 nan 8.230 nan 0.000 0.415 64 D N 3.617 124.361 120.400 0.573 0.000 2.380 64 D HA 0.145 4.786 4.640 0.002 0.000 0.230 64 D C 0.923 177.240 176.300 0.028 0.000 1.154 64 D CA -0.028 54.127 54.000 0.259 0.000 0.859 64 D CB 1.699 42.661 40.800 0.269 0.000 1.045 64 D HN 0.359 nan 8.370 nan 0.000 0.495 65 V N 4.038 123.889 119.914 -0.105 0.000 2.867 65 V HA -0.175 3.946 4.120 0.002 0.000 0.260 65 V C 1.896 177.914 176.094 -0.126 0.000 1.099 65 V CA 1.635 63.894 62.300 -0.067 0.000 1.122 65 V CB -0.325 31.452 31.823 -0.077 0.000 0.708 65 V HN 0.638 nan 8.190 nan 0.000 0.490 66 Q N -0.544 119.092 119.800 -0.273 0.000 2.403 66 Q HA 0.044 4.385 4.340 0.002 0.000 0.203 66 Q C 0.729 176.648 176.000 -0.135 0.000 0.932 66 Q CA 0.049 55.640 55.803 -0.353 0.000 0.945 66 Q CB 0.023 28.500 28.738 -0.436 0.000 1.045 66 Q HN 0.660 nan 8.270 nan 0.000 0.511 67 N N 1.281 119.900 118.700 -0.134 0.000 2.485 67 N HA 0.002 4.743 4.740 0.002 0.000 0.243 67 N C 0.887 176.364 175.510 -0.056 0.000 0.987 67 N CA -0.120 52.816 53.050 -0.189 0.000 0.940 67 N CB 0.722 38.853 38.487 -0.594 0.000 1.122 67 N HN 0.123 nan 8.380 nan 0.000 0.509 68 E N 2.247 122.446 120.200 -0.001 0.000 2.204 68 E HA -0.237 4.114 4.350 0.002 0.000 0.195 68 E C 0.653 177.287 176.600 0.057 0.000 0.990 68 E CA 1.107 57.537 56.400 0.049 0.000 0.821 68 E CB 0.051 29.784 29.700 0.054 0.000 0.750 68 E HN 0.682 nan 8.360 nan 0.000 0.477 69 E N 0.584 120.811 120.200 0.046 0.000 2.072 69 E HA -0.149 4.202 4.350 0.002 0.000 0.191 69 E C 2.034 178.739 176.600 0.175 0.000 0.985 69 E CA 1.031 57.486 56.400 0.091 0.000 0.801 69 E CB -0.131 29.621 29.700 0.087 0.000 0.750 69 E HN 0.531 nan 8.360 nan 0.000 0.452 70 H N 0.189 119.277 119.070 0.029 0.000 2.352 70 H HA -0.132 4.426 4.556 0.002 0.000 0.299 70 H C 2.302 177.645 175.328 0.025 0.000 1.097 70 H CA 0.818 56.883 56.048 0.027 0.000 1.311 70 H CB 0.092 29.875 29.762 0.035 0.000 1.377 70 H HN 0.120 nan 8.280 nan 0.000 0.504 71 L N 0.201 121.523 121.223 0.165 0.000 2.005 71 L HA -0.126 4.216 4.340 0.002 0.000 0.207 71 L C 2.979 179.890 176.870 0.067 0.000 1.072 71 L CA 0.758 55.656 54.840 0.098 0.000 0.744 71 L CB -0.442 41.673 42.059 0.093 0.000 0.895 71 L HN 0.268 nan 8.230 nan 0.000 0.433 72 A N -0.057 122.804 122.820 0.068 0.000 1.986 72 A HA -0.251 4.070 4.320 0.002 0.000 0.220 72 A C 2.425 180.032 177.584 0.039 0.000 1.171 72 A CA 2.297 54.363 52.037 0.049 0.000 0.640 72 A CB -0.644 18.386 19.000 0.049 0.000 0.811 72 A HN 0.552 nan 8.150 nan 0.000 0.451 73 S N -1.306 114.422 115.700 0.047 0.000 2.524 73 S HA 0.181 4.652 4.470 0.002 0.000 0.216 73 S C 1.750 176.358 174.600 0.013 0.000 0.987 73 S CA 0.459 58.676 58.200 0.028 0.000 0.909 73 S CB -0.339 62.879 63.200 0.030 0.000 0.781 73 S HN 0.439 nan 8.310 nan 0.000 0.521 74 L N 1.211 122.445 121.223 0.018 0.000 2.012 74 L HA -0.120 4.221 4.340 0.002 0.000 0.210 74 L C 2.933 179.799 176.870 -0.008 0.000 1.073 74 L CA 1.918 56.760 54.840 0.003 0.000 0.748 74 L CB -0.942 41.123 42.059 0.010 0.000 0.891 74 L HN 0.533 nan 8.230 nan 0.000 0.431 75 A N -0.417 122.398 122.820 -0.008 0.000 1.898 75 A HA -0.120 4.201 4.320 0.002 0.000 0.216 75 A C 2.290 179.867 177.584 -0.012 0.000 1.181 75 A CA 1.513 53.541 52.037 -0.016 0.000 0.620 75 A CB -1.214 17.774 19.000 -0.021 0.000 0.819 75 A HN 0.522 nan 8.150 nan 0.000 0.442 76 G N -0.317 108.480 108.800 -0.006 0.000 2.446 76 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 76 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 76 G C 1.762 176.657 174.900 -0.008 0.000 1.168 76 G CA 0.933 46.030 45.100 -0.004 0.000 0.771 76 G HN 0.572 nan 8.290 nan 0.000 0.551 77 R N -0.202 120.291 120.500 -0.011 0.000 2.096 77 R HA -0.020 4.321 4.340 0.002 0.000 0.235 77 R C 2.647 178.936 176.300 -0.018 0.000 1.127 77 R CA 1.171 57.261 56.100 -0.017 0.000 0.968 77 R CB -0.536 29.748 30.300 -0.026 0.000 0.861 77 R HN 0.336 nan 8.270 nan 0.000 0.440 78 V N 1.002 120.906 119.914 -0.017 0.000 2.358 78 V HA -0.236 3.885 4.120 0.002 0.000 0.246 78 V C 2.706 178.791 176.094 -0.015 0.000 1.047 78 V CA 2.301 64.591 62.300 -0.017 0.000 1.035 78 V CB -0.866 30.945 31.823 -0.020 0.000 0.658 78 V HN 0.545 nan 8.190 nan 0.000 0.452 79 T N -1.419 113.127 114.554 -0.013 0.000 2.777 79 T HA -0.225 4.126 4.350 0.002 0.000 0.266 79 T C 1.658 176.353 174.700 -0.009 0.000 1.040 79 T CA 1.649 63.743 62.100 -0.010 0.000 1.141 79 T CB -0.476 68.387 68.868 -0.008 0.000 0.868 79 T HN 0.571 nan 8.240 nan 0.000 0.444 80 E N 1.708 121.902 120.200 -0.009 0.000 2.114 80 E HA -0.132 4.219 4.350 0.002 0.000 0.199 80 E C 2.585 179.179 176.600 -0.010 0.000 1.008 80 E CA 1.306 57.701 56.400 -0.009 0.000 0.810 80 E CB -0.426 29.268 29.700 -0.010 0.000 0.739 80 E HN 0.733 nan 8.360 nan 0.000 0.456 81 A N 1.201 124.014 122.820 -0.012 0.000 1.929 81 A HA -0.103 4.218 4.320 0.002 0.000 0.216 81 A C 2.206 179.784 177.584 -0.011 0.000 1.176 81 A CA 1.243 53.272 52.037 -0.012 0.000 0.628 81 A CB -0.535 18.456 19.000 -0.015 0.000 0.816 81 A HN 0.404 nan 8.150 nan 0.000 0.444 82 I N -4.938 115.626 120.570 -0.010 0.000 3.854 82 I HA 0.517 4.688 4.170 0.002 0.000 0.312 82 I C 0.845 176.958 176.117 -0.007 0.000 1.273 82 I CA 0.380 61.675 61.300 -0.009 0.000 1.298 82 I CB 0.008 38.002 38.000 -0.009 0.000 1.071 82 I HN 0.375 nan 8.210 nan 0.000 0.428 83 G N 2.002 110.798 108.800 -0.006 0.000 3.055 83 G HA2 0.218 4.179 3.960 0.002 0.000 0.685 83 G HA3 0.218 4.179 3.960 0.002 0.000 0.685 83 G C -0.194 174.704 174.900 -0.004 0.000 1.212 83 G CA -0.601 44.496 45.100 -0.005 0.000 0.822 83 G HN 0.714 nan 8.290 nan 0.000 0.610 84 A N 0.812 123.631 122.820 -0.003 0.000 2.587 84 A HA 0.611 4.932 4.320 0.002 0.000 0.235 84 A C 2.152 179.736 177.584 -0.000 0.000 1.044 84 A CA 2.487 54.523 52.037 -0.001 0.000 0.754 84 A CB -0.004 18.996 19.000 -0.000 0.000 0.968 84 A HN 2.992 nan 8.150 nan 0.000 0.509 85 G N 1.925 110.725 108.800 0.001 0.000 2.184 85 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 85 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 85 G C 0.072 174.973 174.900 0.002 0.000 0.975 85 G CA 0.641 45.743 45.100 0.002 0.000 0.642 85 G HN 1.032 nan 8.290 nan 0.000 0.536 86 N N 0.052 118.752 118.700 -0.000 0.000 2.443 86 N HA 0.622 5.363 4.740 0.002 0.000 0.295 86 N C -0.218 175.290 175.510 -0.003 0.000 1.076 86 N CA -0.549 52.500 53.050 -0.002 0.000 0.919 86 N CB 1.270 39.755 38.487 -0.003 0.000 1.176 86 N HN 0.171 nan 8.380 nan 0.000 0.487 87 K N 1.038 121.436 120.400 -0.003 0.000 2.350 87 K HA 0.478 4.799 4.320 0.002 0.000 0.241 87 K C -0.828 175.766 176.600 -0.011 0.000 0.994 87 K CA -0.792 55.490 56.287 -0.007 0.000 0.839 87 K CB 1.835 34.334 32.500 -0.002 0.000 1.244 87 K HN 0.232 nan 8.250 nan 0.000 0.443 88 L N 1.791 123.003 121.223 -0.018 0.000 2.397 88 L HA 0.071 4.412 4.340 0.002 0.000 0.271 88 L C 0.696 177.556 176.870 -0.016 0.000 1.148 88 L CA 0.152 54.981 54.840 -0.019 0.000 0.825 88 L CB 0.495 42.537 42.059 -0.029 0.000 1.117 88 L HN 0.681 nan 8.230 nan 0.000 0.456 89 D N 1.567 121.961 120.400 -0.009 0.000 2.392 89 D HA 0.147 4.788 4.640 0.002 0.000 0.206 89 D C 0.623 176.921 176.300 -0.003 0.000 1.046 89 D CA 0.386 54.383 54.000 -0.005 0.000 0.865 89 D CB 1.231 42.031 40.800 -0.001 0.000 0.969 89 D HN 0.664 nan 8.370 nan 0.000 0.509 90 G N 0.179 108.977 108.800 -0.003 0.000 2.706 90 G HA2 0.504 4.465 3.960 0.002 0.000 0.297 90 G HA3 0.504 4.465 3.960 0.002 0.000 0.297 90 G C -1.473 173.428 174.900 0.000 0.000 1.403 90 G CA -0.331 44.773 45.100 0.005 0.000 0.954 90 G HN -0.068 nan 8.290 nan 0.000 0.500 91 V N 0.970 120.889 119.914 0.009 0.000 2.623 91 V HA 0.494 4.615 4.120 0.002 0.000 0.304 91 V C -0.535 175.592 176.094 0.055 0.000 1.054 91 V CA -0.684 61.623 62.300 0.012 0.000 0.882 91 V CB 1.861 33.669 31.823 -0.025 0.000 1.002 91 V HN 0.648 nan 8.190 nan 0.000 0.424 92 V N 4.360 124.315 119.914 0.069 0.000 2.357 92 V HA 0.392 4.513 4.120 0.002 0.000 0.284 92 V C -0.135 176.049 176.094 0.151 0.000 1.018 92 V CA -0.609 61.760 62.300 0.115 0.000 0.841 92 V CB 1.356 33.230 31.823 0.085 0.000 0.991 92 V HN 0.880 nan 8.190 nan 0.000 0.437 93 H N 3.990 123.139 119.070 0.132 0.000 2.640 93 H HA 0.391 4.948 4.556 0.002 0.000 0.297 93 H C -0.287 175.127 175.328 0.143 0.000 1.073 93 H CA 0.079 56.221 56.048 0.157 0.000 1.305 93 H CB 1.553 31.497 29.762 0.302 0.000 1.404 93 H HN 0.617 nan 8.280 nan 0.000 0.459 94 S N 6.877 122.561 115.700 -0.027 0.000 2.399 94 S HA 0.274 4.745 4.470 0.002 0.000 0.198 94 S C -0.555 174.019 174.600 -0.044 0.000 1.294 94 S CA -0.704 57.518 58.200 0.036 0.000 1.237 94 S CB -0.986 62.257 63.200 0.071 0.000 1.286 94 S HN 0.671 nan 8.310 nan 0.000 0.404 95 I N -0.658 119.816 120.570 -0.160 0.000 2.647 95 I HA 1.011 5.182 4.170 0.002 0.000 0.295 95 I C -0.348 175.789 176.117 0.034 0.000 1.078 95 I CA -0.438 60.783 61.300 -0.133 0.000 1.048 95 I CB 1.926 39.747 38.000 -0.297 0.000 1.239 95 I HN 0.281 nan 8.210 nan 0.000 0.421 96 G N 4.586 113.435 108.800 0.081 0.000 2.698 96 G HA2 0.712 4.673 3.960 0.002 0.000 0.293 96 G HA3 0.712 4.673 3.960 0.002 0.000 0.293 96 G C -2.281 172.738 174.900 0.199 0.000 1.437 96 G CA -0.622 44.560 45.100 0.137 0.000 0.852 96 G HN 0.794 nan 8.290 nan 0.000 0.499 97 F N 0.526 120.478 119.950 0.003 0.000 2.672 97 F HA 0.774 5.302 4.527 0.002 0.000 0.311 97 F C -1.453 174.341 175.800 -0.009 0.000 1.113 97 F CA -1.072 56.923 58.000 -0.009 0.000 0.996 97 F CB 2.470 41.443 39.000 -0.045 0.000 1.286 97 F HN 0.638 nan 8.300 nan 0.000 0.441 98 M N 7.851 126.852 119.600 -0.998 0.000 2.271 98 M HA 0.607 5.088 4.480 0.002 0.000 0.285 98 M C -2.847 172.794 176.300 -1.098 0.000 1.059 98 M CA -1.961 52.876 55.300 -0.773 0.000 0.940 98 M CB 2.071 34.462 32.600 -0.348 0.000 1.636 98 M HN 0.255 nan 8.290 nan 0.000 0.460 99 P HA -0.009 nan 4.420 nan 0.000 0.269 99 P C 0.064 177.227 177.300 -0.228 0.000 1.211 99 P CA -0.003 62.888 63.100 -0.348 0.000 0.781 99 P CB 0.477 32.118 31.700 -0.098 0.000 0.877 100 Q N 1.363 121.104 119.800 -0.097 0.000 2.197 100 Q HA -0.236 4.105 4.340 0.002 0.000 0.207 100 Q C 1.661 177.642 176.000 -0.030 0.000 0.984 100 Q CA 2.412 58.186 55.803 -0.048 0.000 0.869 100 Q CB -0.655 28.086 28.738 0.005 0.000 0.906 100 Q HN 0.456 nan 8.270 nan 0.000 0.426 101 T N -0.815 113.716 114.554 -0.038 0.000 2.929 101 T HA -0.060 4.291 4.350 0.002 0.000 0.271 101 T C 1.333 176.033 174.700 -0.001 0.000 1.085 101 T CA 1.373 63.459 62.100 -0.023 0.000 1.125 101 T CB -0.359 68.477 68.868 -0.053 0.000 0.874 101 T HN 0.518 nan 8.240 nan 0.000 0.494 102 G N 0.057 108.841 108.800 -0.027 0.000 3.042 102 G HA2 0.421 4.382 3.960 0.002 0.000 0.212 102 G HA3 0.421 4.382 3.960 0.002 0.000 0.212 102 G C 0.250 175.253 174.900 0.172 0.000 1.166 102 G CA -0.203 44.951 45.100 0.091 0.000 0.767 102 G HN 0.456 nan 8.290 nan 0.000 0.546 103 M N -2.255 117.395 119.600 0.084 0.000 2.755 103 M HA 0.522 5.003 4.480 0.002 0.000 0.273 103 M C 0.886 177.229 176.300 0.072 0.000 1.278 103 M CA -0.083 55.261 55.300 0.073 0.000 0.819 103 M CB 1.773 34.380 32.600 0.011 0.000 1.694 103 M HN 0.286 nan 8.290 nan 0.000 0.460 104 G N 0.876 109.722 108.800 0.077 0.000 2.574 104 G HA2 -0.313 3.648 3.960 0.002 0.000 0.301 104 G HA3 -0.313 3.648 3.960 0.002 0.000 0.301 104 G C 0.249 175.188 174.900 0.064 0.000 1.166 104 G CA 0.841 45.980 45.100 0.064 0.000 0.971 104 G HN 0.684 nan 8.290 nan 0.000 0.542 105 I N 2.861 123.463 120.570 0.054 0.000 3.603 105 I HA 0.223 4.394 4.170 0.002 0.000 0.297 105 I C 1.223 177.377 176.117 0.061 0.000 1.269 105 I CA 0.083 61.414 61.300 0.052 0.000 1.361 105 I CB -0.178 37.847 38.000 0.040 0.000 1.063 105 I HN 0.508 nan 8.210 nan 0.000 0.448 106 N N 2.619 121.360 118.700 0.068 0.000 2.411 106 N HA 0.001 4.742 4.740 0.002 0.000 0.261 106 N C -2.264 173.312 175.510 0.110 0.000 1.248 106 N CA -1.041 52.057 53.050 0.080 0.000 0.885 106 N CB 0.642 39.172 38.487 0.072 0.000 1.062 106 N HN -0.048 nan 8.380 nan 0.000 0.471 107 P HA -0.078 nan 4.420 nan 0.000 0.264 107 P C 0.481 177.904 177.300 0.205 0.000 1.183 107 P CA 0.037 63.215 63.100 0.130 0.000 0.763 107 P CB 0.236 32.013 31.700 0.129 0.000 0.807 108 F N 3.604 123.565 119.950 0.018 0.000 2.087 108 F HA -0.260 4.268 4.527 0.002 0.000 0.299 108 F C 1.661 177.690 175.800 0.380 0.000 1.100 108 F CA 1.770 59.819 58.000 0.083 0.000 1.226 108 F CB -0.420 38.430 39.000 -0.250 0.000 0.983 108 F HN 0.203 nan 8.300 nan 0.000 0.479 109 F N 0.463 120.593 119.950 0.300 0.000 2.546 109 F HA -0.089 4.439 4.527 0.002 0.000 0.298 109 F C 1.924 177.784 175.800 0.101 0.000 1.120 109 F CA 0.895 59.013 58.000 0.195 0.000 1.456 109 F CB -1.024 38.089 39.000 0.188 0.000 1.088 109 F HN 0.023 nan 8.300 nan 0.000 0.572 110 D N -0.319 120.239 120.400 0.263 0.000 2.339 110 D HA 0.153 4.794 4.640 0.002 0.000 0.217 110 D C 0.900 177.226 176.300 0.044 0.000 1.050 110 D CA 0.201 54.283 54.000 0.137 0.000 0.856 110 D CB -0.082 40.790 40.800 0.119 0.000 0.922 110 D HN 0.028 nan 8.370 nan 0.000 0.518 111 A N 2.480 125.299 122.820 -0.001 0.000 2.396 111 A HA 0.389 4.710 4.320 0.002 0.000 0.279 111 A C -2.116 175.318 177.584 -0.249 0.000 1.165 111 A CA -0.956 50.968 52.037 -0.188 0.000 0.824 111 A CB 0.079 18.819 19.000 -0.434 0.000 1.100 111 A HN -0.070 nan 8.150 nan 0.000 0.516 112 P HA 0.040 nan 4.420 nan 0.000 0.275 112 P C 0.239 177.412 177.300 -0.211 0.000 1.228 112 P CA -0.158 62.856 63.100 -0.143 0.000 0.786 112 P CB 0.485 32.130 31.700 -0.092 0.000 0.927 113 Y N 2.885 123.032 120.300 -0.256 0.000 2.256 113 Y HA -0.213 4.338 4.550 0.002 0.000 0.288 113 Y C 2.403 178.176 175.900 -0.212 0.000 1.155 113 Y CA 2.084 60.016 58.100 -0.279 0.000 1.203 113 Y CB -0.943 37.396 38.460 -0.202 0.000 0.980 113 Y HN 0.471 nan 8.280 nan 0.000 0.530 114 A N -0.065 122.617 122.820 -0.229 0.000 1.940 114 A HA -0.219 4.102 4.320 0.002 0.000 0.219 114 A C 1.963 179.374 177.584 -0.288 0.000 1.176 114 A CA 2.140 54.032 52.037 -0.241 0.000 0.631 114 A CB -0.743 18.191 19.000 -0.109 0.000 0.814 114 A HN 0.495 nan 8.150 nan 0.000 0.446 115 D N -0.527 119.709 120.400 -0.273 0.000 2.103 115 D HA -0.062 4.579 4.640 0.002 0.000 0.199 115 D C 2.137 178.237 176.300 -0.333 0.000 0.978 115 D CA 1.334 55.190 54.000 -0.241 0.000 0.829 115 D CB -0.473 40.202 40.800 -0.209 0.000 0.981 115 D HN 0.189 nan 8.370 nan 0.000 0.464 116 V N 0.699 120.305 119.914 -0.513 0.000 2.287 116 V HA -0.246 3.875 4.120 0.002 0.000 0.248 116 V C 2.571 178.376 176.094 -0.482 0.000 1.053 116 V CA 1.977 63.942 62.300 -0.559 0.000 1.027 116 V CB -0.736 30.597 31.823 -0.817 0.000 0.646 116 V HN 0.199 nan 8.190 nan 0.000 0.447 117 S N -0.660 114.550 115.700 -0.816 0.000 2.374 117 S HA -0.317 4.154 4.470 0.002 0.000 0.227 117 S C 2.140 176.594 174.600 -0.244 0.000 1.037 117 S CA 2.347 60.151 58.200 -0.660 0.000 1.024 117 S CB -0.321 62.340 63.200 -0.898 0.000 0.861 117 S HN 0.632 nan 8.310 nan 0.000 0.456 118 K N 0.031 120.319 120.400 -0.186 0.000 2.026 118 K HA -0.053 4.268 4.320 0.002 0.000 0.208 118 K C 2.201 178.834 176.600 0.054 0.000 1.048 118 K CA 1.440 57.717 56.287 -0.017 0.000 0.929 118 K CB -0.892 31.613 32.500 0.009 0.000 0.713 118 K HN 0.436 nan 8.250 nan 0.000 0.439 119 G N 1.290 110.085 108.800 -0.009 0.000 2.422 119 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 119 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 119 G C 1.503 176.440 174.900 0.062 0.000 1.146 119 G CA 0.878 45.984 45.100 0.009 0.000 0.769 119 G HN 0.276 nan 8.290 nan 0.000 0.547 120 I N -0.354 120.244 120.570 0.046 0.000 2.252 120 I HA -0.144 4.028 4.170 0.002 0.000 0.245 120 I C 2.552 178.783 176.117 0.191 0.000 1.102 120 I CA 0.993 62.356 61.300 0.105 0.000 1.385 120 I CB -0.384 37.664 38.000 0.080 0.000 1.064 120 I HN 0.139 nan 8.210 nan 0.000 0.414 121 H N 1.684 120.775 119.070 0.035 0.000 2.289 121 H HA -0.191 4.367 4.556 0.002 0.000 0.294 121 H C 2.176 177.589 175.328 0.142 0.000 1.095 121 H CA 2.082 58.167 56.048 0.062 0.000 1.256 121 H CB -0.278 29.462 29.762 -0.036 0.000 1.359 121 H HN 0.267 nan 8.280 nan 0.000 0.487 122 I N -0.606 120.082 120.570 0.196 0.000 2.406 122 I HA -0.169 4.002 4.170 0.002 0.000 0.249 122 I C 2.363 178.602 176.117 0.203 0.000 1.122 122 I CA 1.175 62.537 61.300 0.103 0.000 1.431 122 I CB -0.095 37.925 38.000 0.034 0.000 1.087 122 I HN 0.123 nan 8.210 nan 0.000 0.424 123 S N 0.080 115.902 115.700 0.204 0.000 2.439 123 S HA 0.180 4.651 4.470 0.002 0.000 0.224 123 S C 1.758 176.491 174.600 0.221 0.000 1.029 123 S CA 0.865 59.194 58.200 0.215 0.000 0.946 123 S CB 0.354 63.639 63.200 0.142 0.000 0.797 123 S HN 0.497 nan 8.310 nan 0.000 0.504 124 A N -0.160 122.784 122.820 0.206 0.000 2.016 124 A HA 0.339 4.660 4.320 0.002 0.000 0.202 124 A C 1.664 179.366 177.584 0.197 0.000 1.632 124 A CA 0.006 52.140 52.037 0.161 0.000 0.891 124 A CB -1.025 18.062 19.000 0.145 0.000 1.103 124 A HN 0.371 nan 8.150 nan 0.000 0.547 125 Y N 2.442 122.821 120.300 0.133 0.000 2.207 125 Y HA -0.241 4.310 4.550 0.002 0.000 0.287 125 Y C 2.708 178.700 175.900 0.153 0.000 1.156 125 Y CA 2.292 60.463 58.100 0.118 0.000 1.182 125 Y CB -0.036 38.467 38.460 0.071 0.000 0.979 125 Y HN 0.407 nan 8.280 nan 0.000 0.521 126 S N -1.262 114.622 115.700 0.307 0.000 2.474 126 S HA -0.247 4.224 4.470 0.002 0.000 0.235 126 S C 1.854 176.529 174.600 0.124 0.000 0.997 126 S CA 0.875 59.227 58.200 0.254 0.000 0.949 126 S CB -1.167 62.245 63.200 0.354 0.000 0.766 126 S HN 0.631 nan 8.310 nan 0.000 0.517 127 Y N 2.616 122.807 120.300 -0.181 0.000 2.128 127 Y HA -0.033 4.518 4.550 0.002 0.000 0.284 127 Y C 2.653 178.430 175.900 -0.206 0.000 1.154 127 Y CA 1.057 58.915 58.100 -0.404 0.000 1.149 127 Y CB -0.930 37.248 38.460 -0.470 0.000 0.976 127 Y HN 0.360 nan 8.280 nan 0.000 0.505 128 A N -0.765 121.942 122.820 -0.187 0.000 1.929 128 A HA -0.144 4.177 4.320 0.002 0.000 0.216 128 A C 2.433 179.839 177.584 -0.296 0.000 1.176 128 A CA 1.905 53.782 52.037 -0.267 0.000 0.628 128 A CB -1.211 17.595 19.000 -0.322 0.000 0.816 128 A HN 0.560 nan 8.150 nan 0.000 0.444 129 S N -0.445 115.068 115.700 -0.312 0.000 2.383 129 S HA -0.127 4.344 4.470 0.002 0.000 0.227 129 S C 2.039 176.587 174.600 -0.087 0.000 1.026 129 S CA 1.537 59.639 58.200 -0.163 0.000 0.981 129 S CB -0.581 62.602 63.200 -0.028 0.000 0.818 129 S HN 0.474 nan 8.310 nan 0.000 0.472 130 M N 1.544 121.097 119.600 -0.078 0.000 2.159 130 M HA -0.020 4.461 4.480 0.002 0.000 0.263 130 M C 2.728 178.934 176.300 -0.157 0.000 1.063 130 M CA 1.565 56.820 55.300 -0.075 0.000 1.110 130 M CB -0.719 31.880 32.600 -0.002 0.000 1.374 130 M HN 0.584 nan 8.290 nan 0.000 0.411 131 A N 0.344 123.009 122.820 -0.258 0.000 1.902 131 A HA -0.211 4.110 4.320 0.002 0.000 0.217 131 A C 2.111 179.579 177.584 -0.193 0.000 1.181 131 A CA 1.959 53.839 52.037 -0.261 0.000 0.623 131 A CB -0.667 18.144 19.000 -0.315 0.000 0.818 131 A HN 0.457 nan 8.150 nan 0.000 0.443 132 K N -0.222 120.088 120.400 -0.150 0.000 2.044 132 K HA -0.168 4.153 4.320 0.002 0.000 0.210 132 K C 2.141 178.685 176.600 -0.093 0.000 1.049 132 K CA 1.515 57.743 56.287 -0.100 0.000 0.927 132 K CB -0.372 32.086 32.500 -0.070 0.000 0.713 132 K HN 0.361 nan 8.250 nan 0.000 0.443 133 A N 0.789 123.561 122.820 -0.079 0.000 1.902 133 A HA -0.086 4.235 4.320 0.002 0.000 0.217 133 A C 2.030 179.563 177.584 -0.084 0.000 1.181 133 A CA 1.399 53.402 52.037 -0.056 0.000 0.623 133 A CB -0.336 18.646 19.000 -0.030 0.000 0.818 133 A HN 0.355 nan 8.150 nan 0.000 0.443 134 L N -1.310 119.841 121.223 -0.120 0.000 2.515 134 L HA 0.168 4.509 4.340 0.002 0.000 0.223 134 L C 2.220 178.968 176.870 -0.205 0.000 1.079 134 L CA -0.030 54.732 54.840 -0.130 0.000 0.857 134 L CB -0.236 41.758 42.059 -0.108 0.000 1.050 134 L HN 0.275 nan 8.230 nan 0.000 0.476 135 L N 0.827 121.862 121.223 -0.314 0.000 2.043 135 L HA -0.173 4.168 4.340 0.002 0.000 0.212 135 L C -0.323 176.157 176.870 -0.650 0.000 1.075 135 L CA 1.679 56.161 54.840 -0.597 0.000 0.752 135 L CB -1.406 40.128 42.059 -0.875 0.000 0.891 135 L HN 0.223 nan 8.230 nan 0.000 0.432 136 P HA -0.140 nan 4.420 nan 0.000 0.226 136 P C 0.905 178.168 177.300 -0.062 0.000 1.146 136 P CA 1.273 64.300 63.100 -0.121 0.000 0.773 136 P CB -0.135 31.549 31.700 -0.027 0.000 0.772 137 I N -6.761 113.748 120.570 -0.100 0.000 3.762 137 I HA 0.348 4.519 4.170 0.002 0.000 0.333 137 I C 0.074 176.156 176.117 -0.059 0.000 1.566 137 I CA -0.278 60.989 61.300 -0.054 0.000 1.129 137 I CB -0.295 37.681 38.000 -0.040 0.000 1.218 137 I HN -0.284 nan 8.210 nan 0.000 0.456 138 M N 1.094 120.644 119.600 -0.083 0.000 2.436 138 M HA 0.442 4.924 4.480 0.002 0.000 0.331 138 M C -0.475 175.826 176.300 0.001 0.000 1.135 138 M CA -0.542 54.725 55.300 -0.055 0.000 0.987 138 M CB 1.422 33.965 32.600 -0.095 0.000 1.687 138 M HN 0.072 nan 8.290 nan 0.000 0.445 139 N N 2.415 121.119 118.700 0.007 0.000 2.525 139 N HA 0.347 5.088 4.740 0.002 0.000 0.271 139 N C -2.481 173.049 175.510 0.033 0.000 1.194 139 N CA -1.237 51.826 53.050 0.022 0.000 0.964 139 N CB 0.292 38.785 38.487 0.009 0.000 1.126 139 N HN 0.264 nan 8.380 nan 0.000 0.452 140 P HA 0.026 nan 4.420 nan 0.000 0.266 140 P C 0.775 178.084 177.300 0.015 0.000 1.193 140 P CA 0.670 63.792 63.100 0.037 0.000 0.770 140 P CB 0.351 32.065 31.700 0.024 0.000 0.836 141 G N 1.110 109.917 108.800 0.011 0.000 2.179 141 G HA2 -0.171 3.790 3.960 0.002 0.000 0.260 141 G HA3 -0.171 3.790 3.960 0.002 0.000 0.260 141 G C 0.656 175.554 174.900 -0.003 0.000 0.977 141 G CA -0.083 45.013 45.100 -0.007 0.000 0.641 141 G HN 0.900 nan 8.290 nan 0.000 0.533 142 G N -0.719 108.086 108.800 0.008 0.000 2.651 142 G HA2 0.570 4.531 3.960 0.002 0.000 0.260 142 G HA3 0.570 4.531 3.960 0.002 0.000 0.260 142 G C 0.057 174.964 174.900 0.010 0.000 1.216 142 G CA 0.821 45.924 45.100 0.005 0.000 0.913 142 G HN 1.361 nan 8.290 nan 0.000 0.535 143 S N -0.986 114.720 115.700 0.011 0.000 2.614 143 S HA 0.530 5.001 4.470 0.002 0.000 0.275 143 S C -0.732 173.884 174.600 0.027 0.000 1.161 143 S CA -0.732 57.483 58.200 0.026 0.000 0.969 143 S CB 0.605 63.826 63.200 0.034 0.000 1.059 143 S HN 0.448 nan 8.310 nan 0.000 0.482 144 I N 4.424 125.017 120.570 0.038 0.000 2.377 144 I HA 0.570 4.741 4.170 0.002 0.000 0.293 144 I C -0.742 175.460 176.117 0.142 0.000 0.987 144 I CA -0.923 60.407 61.300 0.050 0.000 1.185 144 I CB 1.896 39.878 38.000 -0.030 0.000 1.341 144 I HN 0.296 nan 8.210 nan 0.000 0.455 145 V N 4.558 124.578 119.914 0.175 0.000 2.656 145 V HA 0.774 4.895 4.120 0.002 0.000 0.307 145 V C 0.320 176.592 176.094 0.297 0.000 1.051 145 V CA -0.483 61.934 62.300 0.195 0.000 0.893 145 V CB 1.780 33.675 31.823 0.121 0.000 0.999 145 V HN 0.919 nan 8.190 nan 0.000 0.426 146 G N 3.397 112.329 108.800 0.220 0.000 2.600 146 G HA2 0.728 4.689 3.960 0.002 0.000 0.303 146 G HA3 0.728 4.689 3.960 0.002 0.000 0.303 146 G C -1.040 173.896 174.900 0.061 0.000 1.253 146 G CA -0.881 44.323 45.100 0.174 0.000 0.974 146 G HN 0.375 nan 8.290 nan 0.000 0.483 147 M N 1.245 120.913 119.600 0.113 0.000 2.300 147 M HA 0.454 4.935 4.480 0.002 0.000 0.348 147 M C -1.131 175.208 176.300 0.065 0.000 1.151 147 M CA -0.993 54.357 55.300 0.084 0.000 1.046 147 M CB 1.332 34.004 32.600 0.120 0.000 1.647 147 M HN 0.586 nan 8.290 nan 0.000 0.451 148 D N 1.516 121.943 120.400 0.044 0.000 2.547 148 D HA 0.599 5.240 4.640 0.002 0.000 0.231 148 D C -2.014 174.385 176.300 0.164 0.000 1.099 148 D CA -0.298 53.739 54.000 0.061 0.000 0.901 148 D CB 1.885 42.648 40.800 -0.062 0.000 1.478 148 D HN 0.351 nan 8.370 nan 0.000 0.471 149 F N 1.987 121.954 119.950 0.029 0.000 2.499 149 F HA 0.263 4.791 4.527 0.002 0.000 0.333 149 F C -0.482 175.350 175.800 0.053 0.000 1.138 149 F CA -1.120 56.874 58.000 -0.010 0.000 0.945 149 F CB 1.241 40.178 39.000 -0.106 0.000 1.181 149 F HN 0.178 nan 8.300 nan 0.000 0.435 150 D N 8.204 128.382 120.400 -0.371 0.000 2.660 150 D HA -0.019 4.622 4.640 0.002 0.000 0.253 150 D C -1.904 174.313 176.300 -0.139 0.000 1.256 150 D CA -0.666 53.226 54.000 -0.180 0.000 0.914 150 D CB 0.866 41.589 40.800 -0.128 0.000 1.137 150 D HN 0.310 nan 8.370 nan 0.000 0.542 151 P HA 0.055 nan 4.420 nan 0.000 0.269 151 P C 0.581 177.904 177.300 0.039 0.000 1.478 151 P CA -0.092 63.059 63.100 0.084 0.000 1.045 151 P CB 0.061 31.847 31.700 0.142 0.000 1.512 152 S N -0.736 114.969 115.700 0.007 0.000 2.481 152 S HA 0.062 4.533 4.470 0.002 0.000 0.231 152 S C 0.990 175.580 174.600 -0.016 0.000 0.996 152 S CA 0.045 58.247 58.200 0.003 0.000 0.942 152 S CB -0.341 62.860 63.200 0.002 0.000 0.768 152 S HN 0.119 nan 8.310 nan 0.000 0.520 153 R N 0.365 120.849 120.500 -0.026 0.000 2.750 153 R HA 0.747 5.088 4.340 0.002 0.000 0.281 153 R C -0.461 175.826 176.300 -0.022 0.000 0.972 153 R CA -0.390 55.688 56.100 -0.036 0.000 0.912 153 R CB 1.813 32.081 30.300 -0.054 0.000 1.187 153 R HN 0.259 nan 8.270 nan 0.000 0.464 154 A N 3.067 125.859 122.820 -0.045 0.000 2.313 154 A HA 0.661 4.982 4.320 0.002 0.000 0.261 154 A C 0.063 177.632 177.584 -0.025 0.000 1.090 154 A CA -0.219 51.785 52.037 -0.055 0.000 0.807 154 A CB 0.449 19.365 19.000 -0.139 0.000 1.055 154 A HN 0.832 nan 8.150 nan 0.000 0.492 155 M N -1.108 118.491 119.600 -0.001 0.000 2.833 155 M HA 0.587 5.068 4.480 0.002 0.000 0.270 155 M C -3.117 173.207 176.300 0.039 0.000 1.209 155 M CA -1.675 53.646 55.300 0.036 0.000 0.826 155 M CB 0.950 33.612 32.600 0.102 0.000 1.657 155 M HN 0.279 nan 8.290 nan 0.000 0.492 156 P HA 0.441 nan 4.420 nan 0.000 0.269 156 P C 0.335 177.693 177.300 0.098 0.000 1.215 156 P CA 1.184 64.312 63.100 0.046 0.000 0.780 156 P CB 0.943 32.669 31.700 0.043 0.000 0.898 157 A N 0.941 123.816 122.820 0.091 0.000 2.617 157 A HA -0.368 3.953 4.320 0.002 0.000 0.236 157 A C 1.753 179.449 177.584 0.187 0.000 0.551 157 A CA 1.944 54.053 52.037 0.120 0.000 1.144 157 A CB -2.927 16.135 19.000 0.104 0.000 1.384 157 A HN 0.637 nan 8.150 nan 0.000 0.694 158 Y N 0.504 120.839 120.300 0.059 0.000 2.242 158 Y HA -0.155 4.396 4.550 0.002 0.000 0.291 158 Y C 1.717 177.675 175.900 0.096 0.000 1.137 158 Y CA 1.805 59.952 58.100 0.078 0.000 1.181 158 Y CB -0.018 38.523 38.460 0.135 0.000 0.989 158 Y HN 0.738 nan 8.280 nan 0.000 0.527 159 N N -1.400 117.368 118.700 0.114 0.000 1.276 159 N HA -0.385 4.356 4.740 0.002 0.000 0.137 159 N C 0.464 175.995 175.510 0.034 0.000 0.642 159 N CA 2.178 55.283 53.050 0.091 0.000 0.986 159 N CB -1.706 36.908 38.487 0.212 0.000 1.277 159 N HN 0.511 nan 8.380 nan 0.000 0.495 160 W N 0.165 121.522 121.300 0.096 0.000 2.584 160 W HA 0.190 4.851 4.660 0.002 0.000 0.264 160 W C 2.480 178.928 176.519 -0.118 0.000 1.264 160 W CA 0.516 57.872 57.345 0.018 0.000 1.306 160 W CB -0.271 29.132 29.460 -0.095 0.000 1.110 160 W HN 0.372 nan 8.180 nan 0.000 0.606 161 M N 0.454 119.976 119.600 -0.130 0.000 2.202 161 M HA -0.168 4.314 4.480 0.002 0.000 0.262 161 M C 1.872 177.908 176.300 -0.440 0.000 1.063 161 M CA 1.983 57.036 55.300 -0.412 0.000 1.097 161 M CB -1.062 31.036 32.600 -0.837 0.000 1.382 161 M HN -0.158 nan 8.290 nan 0.000 0.413 162 T N -0.786 113.527 114.554 -0.400 0.000 2.746 162 T HA -0.118 4.233 4.350 0.002 0.000 0.267 162 T C 1.881 176.626 174.700 0.074 0.000 1.039 162 T CA 1.728 63.848 62.100 0.034 0.000 1.142 162 T CB -0.779 68.185 68.868 0.161 0.000 0.866 162 T HN 0.260 nan 8.240 nan 0.000 0.444 163 V N 1.908 121.865 119.914 0.072 0.000 2.343 163 V HA -0.151 3.970 4.120 0.002 0.000 0.247 163 V C 2.993 179.180 176.094 0.156 0.000 1.051 163 V CA 1.624 64.011 62.300 0.144 0.000 1.036 163 V CB -1.322 30.660 31.823 0.265 0.000 0.654 163 V HN 0.563 nan 8.190 nan 0.000 0.451 164 A N -0.457 122.446 122.820 0.139 0.000 1.933 164 A HA -0.179 4.142 4.320 0.002 0.000 0.218 164 A C 2.270 179.918 177.584 0.106 0.000 1.175 164 A CA 1.514 53.623 52.037 0.120 0.000 0.628 164 A CB -0.351 18.700 19.000 0.086 0.000 0.814 164 A HN 0.402 nan 8.150 nan 0.000 0.444 165 K N 0.182 120.647 120.400 0.110 0.000 2.103 165 K HA 0.012 4.333 4.320 0.002 0.000 0.204 165 K C 2.262 178.921 176.600 0.097 0.000 1.052 165 K CA 1.247 57.611 56.287 0.128 0.000 0.945 165 K CB -0.654 31.982 32.500 0.227 0.000 0.722 165 K HN 0.437 nan 8.250 nan 0.000 0.443 166 S N 1.350 117.112 115.700 0.104 0.000 2.359 166 S HA -0.175 4.296 4.470 0.002 0.000 0.224 166 S C 2.110 176.761 174.600 0.084 0.000 1.035 166 S CA 1.427 59.679 58.200 0.086 0.000 1.018 166 S CB -0.271 62.982 63.200 0.088 0.000 0.876 166 S HN 0.453 nan 8.310 nan 0.000 0.448 167 A N 1.578 124.458 122.820 0.100 0.000 1.883 167 A HA -0.081 4.240 4.320 0.002 0.000 0.217 167 A C 2.116 179.748 177.584 0.079 0.000 1.186 167 A CA 1.374 53.472 52.037 0.101 0.000 0.624 167 A CB -0.885 18.188 19.000 0.123 0.000 0.822 167 A HN 0.472 nan 8.150 nan 0.000 0.444 168 L N -0.464 120.792 121.223 0.054 0.000 2.012 168 L HA -0.248 4.093 4.340 0.002 0.000 0.210 168 L C 2.546 179.382 176.870 -0.057 0.000 1.073 168 L CA 2.336 57.166 54.840 -0.018 0.000 0.748 168 L CB -0.564 41.468 42.059 -0.045 0.000 0.891 168 L HN 0.552 nan 8.230 nan 0.000 0.431 169 E N -0.923 119.264 120.200 -0.022 0.000 2.085 169 E HA -0.244 4.107 4.350 0.002 0.000 0.194 169 E C 2.245 178.861 176.600 0.026 0.000 0.994 169 E CA 1.526 57.911 56.400 -0.025 0.000 0.801 169 E CB -0.049 29.652 29.700 0.002 0.000 0.743 169 E HN 0.384 nan 8.360 nan 0.000 0.453 170 S N -0.117 115.630 115.700 0.079 0.000 2.368 170 S HA -0.108 4.363 4.470 0.002 0.000 0.224 170 S C 2.090 176.842 174.600 0.252 0.000 1.029 170 S CA 0.621 58.921 58.200 0.167 0.000 0.988 170 S CB 0.001 63.301 63.200 0.168 0.000 0.838 170 S HN 0.052 nan 8.310 nan 0.000 0.462 171 V N 2.556 122.568 119.914 0.163 0.000 2.287 171 V HA -0.195 3.926 4.120 0.002 0.000 0.248 171 V C 2.337 178.565 176.094 0.224 0.000 1.053 171 V CA 2.150 64.562 62.300 0.187 0.000 1.027 171 V CB -1.046 30.850 31.823 0.122 0.000 0.646 171 V HN 0.569 nan 8.190 nan 0.000 0.447 172 N N 0.425 119.181 118.700 0.093 0.000 2.094 172 N HA -0.231 4.510 4.740 0.002 0.000 0.191 172 N C 1.934 177.510 175.510 0.110 0.000 1.023 172 N CA 1.850 54.949 53.050 0.081 0.000 0.857 172 N CB -0.229 38.176 38.487 -0.137 0.000 1.013 172 N HN 0.415 nan 8.380 nan 0.000 0.426 173 R N -1.403 119.139 120.500 0.070 0.000 2.092 173 R HA -0.047 4.294 4.340 0.002 0.000 0.231 173 R C 1.895 178.123 176.300 -0.120 0.000 1.119 173 R CA 1.433 57.508 56.100 -0.041 0.000 0.970 173 R CB -0.366 29.868 30.300 -0.111 0.000 0.864 173 R HN 0.296 nan 8.270 nan 0.000 0.440 174 F N -0.209 119.769 119.950 0.046 0.000 2.206 174 F HA -0.137 4.391 4.527 0.002 0.000 0.298 174 F C 2.321 178.150 175.800 0.048 0.000 1.090 174 F CA 0.778 58.804 58.000 0.043 0.000 1.323 174 F CB -0.374 38.648 39.000 0.038 0.000 1.028 174 F HN -0.226 nan 8.300 nan 0.000 0.492 175 V N 0.133 120.186 119.914 0.232 0.000 2.332 175 V HA -0.352 3.770 4.120 0.002 0.000 0.248 175 V C 2.613 178.769 176.094 0.103 0.000 1.055 175 V CA 1.832 64.219 62.300 0.144 0.000 1.038 175 V CB -1.362 30.557 31.823 0.160 0.000 0.651 175 V HN 0.369 nan 8.190 nan 0.000 0.450 176 A N -0.016 122.860 122.820 0.092 0.000 1.948 176 A HA -0.274 4.048 4.320 0.002 0.000 0.220 176 A C 2.358 179.964 177.584 0.036 0.000 1.177 176 A CA 2.093 54.162 52.037 0.053 0.000 0.636 176 A CB -0.504 18.510 19.000 0.024 0.000 0.815 176 A HN 0.565 nan 8.150 nan 0.000 0.449 177 R N -0.628 119.883 120.500 0.019 0.000 2.075 177 R HA -0.085 4.257 4.340 0.002 0.000 0.232 177 R C 2.032 178.369 176.300 0.063 0.000 1.126 177 R CA 1.296 57.406 56.100 0.016 0.000 0.963 177 R CB -0.245 30.049 30.300 -0.008 0.000 0.858 177 R HN 0.494 nan 8.270 nan 0.000 0.435 178 E N 0.808 121.068 120.200 0.099 0.000 2.047 178 E HA -0.106 4.246 4.350 0.002 0.000 0.191 178 E C 2.032 178.755 176.600 0.205 0.000 0.987 178 E CA 1.345 57.829 56.400 0.139 0.000 0.799 178 E CB -0.277 29.504 29.700 0.135 0.000 0.752 178 E HN 0.326 nan 8.360 nan 0.000 0.449 179 A N 1.233 124.145 122.820 0.154 0.000 1.969 179 A HA -0.037 4.284 4.320 0.002 0.000 0.218 179 A C 2.465 180.159 177.584 0.184 0.000 1.169 179 A CA 1.662 53.805 52.037 0.176 0.000 0.635 179 A CB -1.017 18.024 19.000 0.069 0.000 0.810 179 A HN 0.323 nan 8.150 nan 0.000 0.445 180 G N 0.096 108.959 108.800 0.104 0.000 2.462 180 G HA2 -0.245 3.716 3.960 0.002 0.000 0.220 180 G HA3 -0.245 3.716 3.960 0.002 0.000 0.220 180 G C 1.539 176.462 174.900 0.038 0.000 1.121 180 G CA 1.032 46.167 45.100 0.059 0.000 0.758 180 G HN 0.621 nan 8.290 nan 0.000 0.559 181 K N -0.723 119.690 120.400 0.022 0.000 2.362 181 K HA -0.036 4.285 4.320 0.002 0.000 0.200 181 K C 1.365 177.826 176.600 -0.232 0.000 1.046 181 K CA 0.754 56.965 56.287 -0.126 0.000 0.952 181 K CB -0.090 32.286 32.500 -0.206 0.000 0.753 181 K HN 0.519 nan 8.250 nan 0.000 0.466 182 Y N -0.182 120.114 120.300 -0.007 0.000 2.458 182 Y HA 0.178 4.729 4.550 0.002 0.000 0.256 182 Y C 1.265 177.159 175.900 -0.010 0.000 1.159 182 Y CA 0.104 58.198 58.100 -0.009 0.000 1.261 182 Y CB 0.989 39.443 38.460 -0.011 0.000 1.119 182 Y HN 0.187 nan 8.280 nan 0.000 0.524 183 G N 0.822 109.682 108.800 0.101 0.000 2.176 183 G HA2 -0.245 3.716 3.960 0.002 0.000 0.252 183 G HA3 -0.245 3.716 3.960 0.002 0.000 0.252 183 G C -0.396 174.543 174.900 0.064 0.000 1.024 183 G CA 0.280 45.415 45.100 0.058 0.000 0.755 183 G HN 0.136 nan 8.290 nan 0.000 0.507 184 V N -0.135 119.834 119.914 0.091 0.000 2.581 184 V HA 0.649 4.770 4.120 0.002 0.000 0.303 184 V C 0.758 176.882 176.094 0.049 0.000 1.041 184 V CA -0.967 61.369 62.300 0.060 0.000 0.907 184 V CB 1.731 33.583 31.823 0.048 0.000 0.994 184 V HN 0.404 nan 8.190 nan 0.000 0.442 185 R N 1.790 122.311 120.500 0.036 0.000 2.457 185 R HA 0.644 4.985 4.340 0.002 0.000 0.284 185 R C -0.270 176.062 176.300 0.053 0.000 1.024 185 R CA -0.061 56.063 56.100 0.040 0.000 1.025 185 R CB 1.454 31.775 30.300 0.035 0.000 1.063 185 R HN 0.702 nan 8.270 nan 0.000 0.493 186 S N 1.433 117.175 115.700 0.071 0.000 2.647 186 S HA 0.537 5.008 4.470 0.002 0.000 0.300 186 S C -1.374 173.292 174.600 0.109 0.000 1.129 186 S CA -0.770 57.504 58.200 0.123 0.000 1.029 186 S CB 0.478 63.772 63.200 0.156 0.000 1.007 186 S HN 0.690 nan 8.310 nan 0.000 0.484 187 N N 2.228 120.995 118.700 0.113 0.000 2.610 187 N HA 0.611 5.352 4.740 0.002 0.000 0.264 187 N C -1.678 173.827 175.510 -0.009 0.000 1.348 187 N CA -0.783 52.288 53.050 0.035 0.000 0.819 187 N CB 1.375 39.878 38.487 0.027 0.000 1.521 187 N HN 0.416 nan 8.380 nan 0.000 0.497 188 L N 0.562 121.732 121.223 -0.088 0.000 2.330 188 L HA 0.708 5.049 4.340 0.002 0.000 0.271 188 L C -0.770 176.027 176.870 -0.121 0.000 1.013 188 L CA -1.190 53.574 54.840 -0.127 0.000 0.816 188 L CB 1.700 43.640 42.059 -0.198 0.000 1.287 188 L HN 0.170 nan 8.230 nan 0.000 0.435 189 V N 1.786 121.649 119.914 -0.085 0.000 2.347 189 V HA 0.450 4.571 4.120 0.002 0.000 0.280 189 V C 0.333 176.356 176.094 -0.120 0.000 1.021 189 V CA -0.559 61.686 62.300 -0.092 0.000 0.847 189 V CB 1.409 33.232 31.823 0.001 0.000 0.990 189 V HN 0.834 nan 8.190 nan 0.000 0.444 190 A N 4.839 127.498 122.820 -0.269 0.000 2.415 190 A HA 0.766 5.087 4.320 0.002 0.000 0.309 190 A C 0.555 178.102 177.584 -0.063 0.000 1.356 190 A CA -0.062 51.838 52.037 -0.230 0.000 0.998 190 A CB 0.085 18.751 19.000 -0.557 0.000 1.145 190 A HN 1.137 nan 8.150 nan 0.000 0.545 191 A N 2.618 125.470 122.820 0.053 0.000 2.316 191 A HA 0.699 5.021 4.320 0.002 0.000 0.284 191 A C 0.928 178.512 177.584 0.001 0.000 1.115 191 A CA 0.134 52.220 52.037 0.082 0.000 0.812 191 A CB 0.305 19.395 19.000 0.151 0.000 1.064 191 A HN 1.390 nan 8.150 nan 0.000 0.489 192 G N 0.597 109.149 108.800 -0.412 0.000 2.684 192 G HA2 0.472 4.433 3.960 0.002 0.000 0.255 192 G HA3 0.472 4.433 3.960 0.002 0.000 0.255 192 G C -2.620 171.997 174.900 -0.470 0.000 1.219 192 G CA -1.053 43.376 45.100 -1.119 0.000 0.901 192 G HN 0.550 nan 8.290 nan 0.000 0.548 193 P HA 0.229 nan 4.420 nan 0.000 0.268 193 P C -0.522 176.849 177.300 0.118 0.000 1.204 193 P CA 0.113 63.046 63.100 -0.278 0.000 0.768 193 P CB 0.865 32.363 31.700 -0.337 0.000 0.842 194 I N 3.249 123.815 120.570 -0.006 0.000 2.533 194 I HA 0.257 4.428 4.170 0.002 0.000 0.290 194 I C 0.527 176.614 176.117 -0.049 0.000 1.056 194 I CA -1.094 60.206 61.300 -0.001 0.000 1.057 194 I CB 1.963 39.969 38.000 0.011 0.000 1.240 194 I HN 0.143 nan 8.210 nan 0.000 0.423 195 R N 3.544 124.010 120.500 -0.056 0.000 2.435 195 R HA 0.307 4.648 4.340 0.002 0.000 0.325 195 R C -0.090 176.189 176.300 -0.034 0.000 1.149 195 R CA 0.048 56.120 56.100 -0.047 0.000 0.995 195 R CB -0.339 29.932 30.300 -0.048 0.000 1.008 195 R HN 0.561 nan 8.270 nan 0.000 0.470 196 T N 1.965 116.505 114.554 -0.024 0.000 2.887 196 T HA 0.200 4.551 4.350 0.002 0.000 0.292 196 T C 1.235 175.937 174.700 0.004 0.000 1.087 196 T CA -0.743 61.356 62.100 -0.002 0.000 1.009 196 T CB 1.523 70.392 68.868 0.001 0.000 1.203 196 T HN 0.250 nan 8.240 nan 0.000 0.518 197 L N 1.885 123.119 121.223 0.018 0.000 2.042 197 L HA -0.002 4.339 4.340 0.002 0.000 0.210 197 L C 2.513 179.404 176.870 0.035 0.000 1.076 197 L CA 2.655 57.510 54.840 0.025 0.000 0.749 197 L CB -1.575 40.504 42.059 0.034 0.000 0.893 197 L HN 0.851 nan 8.230 nan 0.000 0.432 198 A N -0.474 122.373 122.820 0.045 0.000 1.873 198 A HA -0.252 4.070 4.320 0.002 0.000 0.218 198 A C 2.109 179.706 177.584 0.023 0.000 1.193 198 A CA 2.133 54.201 52.037 0.052 0.000 0.629 198 A CB -0.442 18.594 19.000 0.060 0.000 0.826 198 A HN 0.475 nan 8.150 nan 0.000 0.447 199 M N 0.480 120.075 119.600 -0.009 0.000 2.541 199 M HA -0.028 4.453 4.480 0.002 0.000 0.252 199 M C 2.279 178.571 176.300 -0.013 0.000 1.125 199 M CA 1.337 56.621 55.300 -0.026 0.000 1.091 199 M CB -0.861 31.691 32.600 -0.081 0.000 1.420 199 M HN 0.706 nan 8.290 nan 0.000 0.486 200 S N 0.794 116.491 115.700 -0.004 0.000 2.382 200 S HA -0.103 4.368 4.470 0.002 0.000 0.228 200 S C 2.062 176.670 174.600 0.012 0.000 1.027 200 S CA 1.189 59.390 58.200 0.001 0.000 0.991 200 S CB -0.418 62.783 63.200 0.002 0.000 0.823 200 S HN 0.402 nan 8.310 nan 0.000 0.469 201 A N 2.363 125.196 122.820 0.022 0.000 1.852 201 A HA -0.058 4.263 4.320 0.002 0.000 0.217 201 A C 2.280 179.879 177.584 0.025 0.000 1.215 201 A CA 1.880 53.936 52.037 0.032 0.000 0.641 201 A CB -1.038 17.991 19.000 0.050 0.000 0.838 201 A HN 0.530 nan 8.150 nan 0.000 0.450 202 I N -0.410 120.173 120.570 0.022 0.000 2.546 202 I HA -0.095 4.076 4.170 0.002 0.000 0.255 202 I C 2.478 178.608 176.117 0.021 0.000 1.163 202 I CA 0.692 62.006 61.300 0.024 0.000 1.457 202 I CB -0.714 37.306 38.000 0.033 0.000 1.092 202 I HN 0.124 nan 8.210 nan 0.000 0.434 203 V N 0.941 120.863 119.914 0.012 0.000 2.287 203 V HA -0.246 3.875 4.120 0.002 0.000 0.248 203 V C 2.569 178.671 176.094 0.014 0.000 1.053 203 V CA 2.113 64.419 62.300 0.010 0.000 1.027 203 V CB -1.317 30.506 31.823 0.000 0.000 0.646 203 V HN 0.510 nan 8.190 nan 0.000 0.447 204 G N -0.498 108.311 108.800 0.014 0.000 2.432 204 G HA2 -0.144 3.817 3.960 0.002 0.000 0.219 204 G HA3 -0.144 3.817 3.960 0.002 0.000 0.219 204 G C 1.557 176.468 174.900 0.019 0.000 1.135 204 G CA 0.815 45.925 45.100 0.015 0.000 0.767 204 G HN 0.616 nan 8.290 nan 0.000 0.550 205 G N 0.252 109.065 108.800 0.022 0.000 2.509 205 G HA2 0.222 4.183 3.960 0.002 0.000 0.218 205 G HA3 0.222 4.183 3.960 0.002 0.000 0.218 205 G C 1.156 176.071 174.900 0.025 0.000 1.124 205 G CA 1.111 46.225 45.100 0.024 0.000 0.776 205 G HN 0.730 nan 8.290 nan 0.000 0.547 206 A N -0.124 122.711 122.820 0.024 0.000 2.701 206 A HA 0.582 4.903 4.320 0.002 0.000 0.297 206 A C 1.619 179.216 177.584 0.022 0.000 1.197 206 A CA -0.437 51.615 52.037 0.025 0.000 0.963 206 A CB -0.026 18.992 19.000 0.029 0.000 1.175 206 A HN 0.222 nan 8.150 nan 0.000 0.531 207 L N -0.224 121.010 121.223 0.019 0.000 1.965 207 L HA -0.257 4.084 4.340 0.002 0.000 0.226 207 L C 2.465 179.344 176.870 0.016 0.000 1.083 207 L CA 2.178 57.028 54.840 0.016 0.000 0.790 207 L CB -0.360 41.708 42.059 0.015 0.000 0.898 207 L HN 0.555 nan 8.230 nan 0.000 0.439 208 G N -1.758 107.052 108.800 0.016 0.000 2.848 208 G HA2 -0.057 3.904 3.960 0.002 0.000 0.208 208 G HA3 -0.057 3.904 3.960 0.002 0.000 0.208 208 G C 0.320 175.230 174.900 0.017 0.000 1.152 208 G CA -0.022 45.087 45.100 0.016 0.000 0.789 208 G HN 0.279 nan 8.290 nan 0.000 0.531 209 E N -0.575 119.637 120.200 0.019 0.000 2.235 209 E HA 0.396 4.747 4.350 0.002 0.000 0.265 209 E C -0.257 176.355 176.600 0.021 0.000 0.940 209 E CA -0.738 55.675 56.400 0.021 0.000 0.819 209 E CB 1.432 31.146 29.700 0.024 0.000 1.206 209 E HN -0.022 nan 8.360 nan 0.000 0.409 210 E N 1.353 121.565 120.200 0.021 0.000 2.975 210 E HA 0.151 4.502 4.350 0.002 0.000 0.301 210 E C -0.416 176.198 176.600 0.023 0.000 1.554 210 E CA 0.513 56.925 56.400 0.020 0.000 1.716 210 E CB -0.633 29.077 29.700 0.017 0.000 1.365 210 E HN 0.504 nan 8.360 nan 0.000 0.469 211 A N -0.129 122.708 122.820 0.027 0.000 1.996 211 A HA 0.290 4.611 4.320 0.002 0.000 0.185 211 A C 1.891 179.495 177.584 0.034 0.000 1.803 211 A CA 0.289 52.346 52.037 0.033 0.000 1.335 211 A CB -0.351 18.673 19.000 0.039 0.000 1.486 211 A HN 0.417 nan 8.150 nan 0.000 0.408 212 G N 0.505 109.323 108.800 0.029 0.000 2.418 212 G HA2 0.076 4.037 3.960 0.002 0.000 0.217 212 G HA3 0.076 4.037 3.960 0.002 0.000 0.217 212 G C 1.645 176.561 174.900 0.027 0.000 1.158 212 G CA 1.618 46.734 45.100 0.026 0.000 0.771 212 G HN 0.892 nan 8.290 nan 0.000 0.545 213 A N 0.343 123.178 122.820 0.025 0.000 1.898 213 A HA -0.053 4.268 4.320 0.002 0.000 0.216 213 A C 2.321 179.923 177.584 0.030 0.000 1.181 213 A CA 1.893 53.945 52.037 0.025 0.000 0.620 213 A CB -0.450 18.563 19.000 0.022 0.000 0.819 213 A HN 0.434 nan 8.150 nan 0.000 0.442 214 Q N -0.567 119.252 119.800 0.031 0.000 2.096 214 Q HA -0.151 4.191 4.340 0.002 0.000 0.204 214 Q C 2.000 178.029 176.000 0.048 0.000 0.982 214 Q CA 1.694 57.519 55.803 0.037 0.000 0.850 214 Q CB -0.348 28.410 28.738 0.034 0.000 0.901 214 Q HN 0.750 nan 8.270 nan 0.000 0.422 215 I N 0.236 120.834 120.570 0.045 0.000 2.226 215 I HA -0.315 3.856 4.170 0.002 0.000 0.245 215 I C 2.589 178.736 176.117 0.049 0.000 1.100 215 I CA 1.233 62.561 61.300 0.046 0.000 1.374 215 I CB -0.179 37.840 38.000 0.031 0.000 1.057 215 I HN 0.238 nan 8.210 nan 0.000 0.413 216 Q N 1.320 121.146 119.800 0.043 0.000 2.061 216 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 216 Q C 2.184 178.222 176.000 0.062 0.000 0.984 216 Q CA 1.918 57.749 55.803 0.046 0.000 0.846 216 Q CB -0.326 28.434 28.738 0.036 0.000 0.902 216 Q HN 0.476 nan 8.270 nan 0.000 0.421 217 L N -0.102 121.155 121.223 0.058 0.000 2.046 217 L HA -0.187 4.154 4.340 0.002 0.000 0.208 217 L C 2.488 179.413 176.870 0.092 0.000 1.077 217 L CA 1.118 55.996 54.840 0.063 0.000 0.747 217 L CB -0.480 41.608 42.059 0.047 0.000 0.896 217 L HN 0.386 nan 8.230 nan 0.000 0.432 218 L N -0.241 121.046 121.223 0.107 0.000 2.012 218 L HA -0.267 4.074 4.340 0.002 0.000 0.210 218 L C 2.563 179.577 176.870 0.240 0.000 1.073 218 L CA 1.635 56.577 54.840 0.169 0.000 0.748 218 L CB -0.190 41.969 42.059 0.167 0.000 0.891 218 L HN 0.263 nan 8.230 nan 0.000 0.431 219 E N -0.554 119.750 120.200 0.173 0.000 2.085 219 E HA -0.276 4.075 4.350 0.002 0.000 0.194 219 E C 2.058 178.794 176.600 0.228 0.000 0.994 219 E CA 1.467 57.978 56.400 0.184 0.000 0.801 219 E CB -0.035 29.727 29.700 0.102 0.000 0.743 219 E HN 0.451 nan 8.360 nan 0.000 0.453 220 E N -0.051 120.247 120.200 0.163 0.000 2.106 220 E HA -0.089 4.262 4.350 0.002 0.000 0.192 220 E C 1.992 178.687 176.600 0.158 0.000 0.984 220 E CA 1.047 57.533 56.400 0.143 0.000 0.806 220 E CB -0.494 29.261 29.700 0.092 0.000 0.750 220 E HN 0.340 nan 8.360 nan 0.000 0.458 221 G N 0.011 108.904 108.800 0.154 0.000 2.422 221 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 221 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 221 G C 1.282 176.247 174.900 0.109 0.000 1.140 221 G CA 0.392 45.552 45.100 0.101 0.000 0.775 221 G HN 0.237 nan 8.290 nan 0.000 0.545 222 W N 1.427 122.745 121.300 0.030 0.000 2.332 222 W HA -0.140 4.521 4.660 0.002 0.000 0.321 222 W C 2.135 178.703 176.519 0.082 0.000 1.219 222 W CA 1.999 59.351 57.345 0.013 0.000 1.277 222 W CB -0.482 28.975 29.460 -0.005 0.000 1.161 222 W HN 0.382 nan 8.180 nan 0.000 0.476 223 D N -0.450 120.219 120.400 0.448 0.000 2.178 223 D HA -0.213 4.428 4.640 0.002 0.000 0.201 223 D C 2.115 178.523 176.300 0.180 0.000 0.980 223 D CA 1.672 55.881 54.000 0.348 0.000 0.842 223 D CB -0.204 40.770 40.800 0.290 0.000 0.948 223 D HN 0.214 nan 8.370 nan 0.000 0.472 224 Q N -0.422 119.452 119.800 0.123 0.000 2.050 224 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 224 Q C 2.419 178.423 176.000 0.007 0.000 0.980 224 Q CA 1.157 56.993 55.803 0.055 0.000 0.840 224 Q CB -0.007 28.754 28.738 0.039 0.000 0.898 224 Q HN 0.231 nan 8.270 nan 0.000 0.424 225 R N 0.476 120.948 120.500 -0.047 0.000 2.092 225 R HA 0.020 4.361 4.340 0.002 0.000 0.231 225 R C 0.569 176.804 176.300 -0.107 0.000 1.119 225 R CA 0.647 56.670 56.100 -0.128 0.000 0.970 225 R CB -0.206 29.930 30.300 -0.273 0.000 0.864 225 R HN 0.089 nan 8.270 nan 0.000 0.440 226 A N 1.867 124.658 122.820 -0.049 0.000 2.484 226 A HA 0.146 4.467 4.320 0.002 0.000 0.268 226 A C -1.772 175.836 177.584 0.039 0.000 1.114 226 A CA -1.105 50.942 52.037 0.016 0.000 0.780 226 A CB 0.216 19.331 19.000 0.191 0.000 1.061 226 A HN 0.031 nan 8.150 nan 0.000 0.505 227 P HA -0.154 nan 4.420 nan 0.000 0.219 227 P C 0.885 178.212 177.300 0.046 0.000 1.146 227 P CA 1.204 64.313 63.100 0.014 0.000 0.808 227 P CB -0.023 31.673 31.700 -0.008 0.000 0.779 228 I N -6.025 114.594 120.570 0.081 0.000 3.941 228 I HA 0.467 4.638 4.170 0.002 0.000 0.335 228 I C 0.705 176.899 176.117 0.128 0.000 1.402 228 I CA -0.368 60.988 61.300 0.094 0.000 1.112 228 I CB -0.586 37.474 38.000 0.100 0.000 1.043 228 I HN -0.082 nan 8.210 nan 0.000 0.395 229 G N 1.504 110.396 108.800 0.154 0.000 2.860 229 G HA2 -0.284 3.677 3.960 0.002 0.000 0.553 229 G HA3 -0.284 3.677 3.960 0.002 0.000 0.553 229 G C -1.204 173.914 174.900 0.364 0.000 1.439 229 G CA -0.101 45.123 45.100 0.205 0.000 0.879 229 G HN 0.566 nan 8.290 nan 0.000 0.545 230 W N 1.480 122.859 121.300 0.130 0.000 3.211 230 W HA 0.548 5.209 4.660 0.002 0.000 0.335 230 W C -1.175 175.394 176.519 0.083 0.000 1.113 230 W CA -0.837 56.598 57.345 0.151 0.000 1.235 230 W CB 2.056 31.702 29.460 0.309 0.000 1.365 230 W HN 0.698 nan 8.180 nan 0.000 0.476 231 N N 5.432 123.703 118.700 -0.716 0.000 2.564 231 N HA 0.226 4.967 4.740 0.002 0.000 0.248 231 N C 0.667 175.722 175.510 -0.758 0.000 0.986 231 N CA -0.167 52.566 53.050 -0.529 0.000 0.921 231 N CB 0.917 39.196 38.487 -0.347 0.000 1.136 231 N HN 0.520 nan 8.380 nan 0.000 0.509 232 M N 1.698 121.020 119.600 -0.464 0.000 2.446 232 M HA -0.084 4.397 4.480 0.002 0.000 0.263 232 M C 0.942 177.111 176.300 -0.217 0.000 1.066 232 M CA 1.288 56.432 55.300 -0.259 0.000 1.087 232 M CB 0.084 32.663 32.600 -0.036 0.000 1.406 232 M HN 0.363 nan 8.290 nan 0.000 0.459 233 K N -0.379 119.889 120.400 -0.220 0.000 2.444 233 K HA 0.004 4.325 4.320 0.002 0.000 0.193 233 K C -0.126 176.353 176.600 -0.202 0.000 1.024 233 K CA 0.204 56.392 56.287 -0.164 0.000 1.077 233 K CB 0.197 32.628 32.500 -0.115 0.000 0.833 233 K HN 0.040 nan 8.250 nan 0.000 0.517 234 D N -0.083 120.143 120.400 -0.290 0.000 2.454 234 D HA 0.247 4.888 4.640 0.002 0.000 0.247 234 D C 0.073 176.171 176.300 -0.337 0.000 1.129 234 D CA -0.418 53.410 54.000 -0.287 0.000 0.877 234 D CB 1.448 42.090 40.800 -0.262 0.000 1.082 234 D HN 0.036 nan 8.370 nan 0.000 0.537 235 A N 2.661 125.256 122.820 -0.375 0.000 2.169 235 A HA -0.018 4.303 4.320 0.002 0.000 0.212 235 A C 1.990 179.465 177.584 -0.181 0.000 1.153 235 A CA 1.256 53.100 52.037 -0.321 0.000 0.756 235 A CB -0.450 18.261 19.000 -0.482 0.000 0.813 235 A HN 0.592 nan 8.150 nan 0.000 0.471 236 T N -0.821 113.642 114.554 -0.151 0.000 2.821 236 T HA -0.044 4.307 4.350 0.002 0.000 0.267 236 T C -0.247 174.457 174.700 0.006 0.000 1.046 236 T CA 1.482 63.573 62.100 -0.014 0.000 1.139 236 T CB -1.093 67.798 68.868 0.038 0.000 0.871 236 T HN 0.309 nan 8.240 nan 0.000 0.454 237 P HA -0.049 nan 4.420 nan 0.000 0.218 237 P C 1.919 179.281 177.300 0.103 0.000 1.148 237 P CA 0.990 64.113 63.100 0.039 0.000 0.822 237 P CB -0.347 31.365 31.700 0.020 0.000 0.784 238 V N -0.906 119.077 119.914 0.114 0.000 2.453 238 V HA -0.111 4.010 4.120 0.002 0.000 0.247 238 V C 2.065 178.225 176.094 0.110 0.000 1.048 238 V CA 2.034 64.424 62.300 0.150 0.000 1.049 238 V CB -1.424 30.518 31.823 0.197 0.000 0.672 238 V HN 0.059 nan 8.190 nan 0.000 0.457 239 A N 0.416 123.293 122.820 0.095 0.000 1.908 239 A HA -0.228 4.094 4.320 0.002 0.000 0.218 239 A C 2.270 179.902 177.584 0.080 0.000 1.181 239 A CA 2.245 54.340 52.037 0.097 0.000 0.627 239 A CB -0.649 18.424 19.000 0.121 0.000 0.818 239 A HN 0.644 nan 8.150 nan 0.000 0.445 240 K N -0.956 119.488 120.400 0.073 0.000 2.097 240 K HA -0.100 4.221 4.320 0.002 0.000 0.206 240 K C 2.070 178.713 176.600 0.072 0.000 1.049 240 K CA 1.702 58.027 56.287 0.064 0.000 0.933 240 K CB -0.393 32.139 32.500 0.053 0.000 0.717 240 K HN 0.494 nan 8.250 nan 0.000 0.442 241 T N 1.048 115.653 114.554 0.085 0.000 2.777 241 T HA -0.097 4.254 4.350 0.002 0.000 0.266 241 T C 2.038 176.787 174.700 0.082 0.000 1.040 241 T CA 1.099 63.252 62.100 0.089 0.000 1.141 241 T CB -0.156 68.774 68.868 0.103 0.000 0.868 241 T HN -0.054 nan 8.240 nan 0.000 0.444 242 V N 1.014 120.977 119.914 0.081 0.000 2.295 242 V HA -0.215 3.906 4.120 0.002 0.000 0.246 242 V C 2.840 178.980 176.094 0.075 0.000 1.049 242 V CA 1.423 63.770 62.300 0.077 0.000 1.024 242 V CB -0.819 31.052 31.823 0.080 0.000 0.648 242 V HN 0.602 nan 8.190 nan 0.000 0.447 243 C N 0.213 119.557 119.300 0.073 0.000 2.425 243 C HA -0.107 4.354 4.460 0.002 0.000 0.277 243 C C 3.101 178.146 174.990 0.092 0.000 1.280 243 C CA 0.669 59.731 59.018 0.072 0.000 1.744 243 C CB -1.431 26.346 27.740 0.061 0.000 1.989 243 C HN 0.642 nan 8.230 nan 0.000 0.491 244 A N 0.333 123.210 122.820 0.095 0.000 1.917 244 A HA -0.179 4.142 4.320 0.002 0.000 0.219 244 A C 2.105 179.766 177.584 0.128 0.000 1.182 244 A CA 1.698 53.808 52.037 0.122 0.000 0.633 244 A CB -0.644 18.419 19.000 0.104 0.000 0.819 244 A HN 0.634 nan 8.150 nan 0.000 0.448 245 L N -0.941 120.341 121.223 0.098 0.000 2.217 245 L HA -0.069 4.272 4.340 0.002 0.000 0.211 245 L C 2.291 179.207 176.870 0.076 0.000 1.107 245 L CA 0.584 55.474 54.840 0.085 0.000 0.783 245 L CB -0.287 41.814 42.059 0.071 0.000 0.919 245 L HN 0.367 nan 8.230 nan 0.000 0.442 246 L N -0.909 120.360 121.223 0.077 0.000 2.313 246 L HA -0.042 4.299 4.340 0.002 0.000 0.214 246 L C 1.794 178.703 176.870 0.064 0.000 1.119 246 L CA 0.047 54.925 54.840 0.063 0.000 0.809 246 L CB -0.341 41.753 42.059 0.058 0.000 0.933 246 L HN 0.312 nan 8.230 nan 0.000 0.449 247 S N -1.227 114.531 115.700 0.098 0.000 2.640 247 S HA 0.047 4.518 4.470 0.002 0.000 0.262 247 S C 0.638 175.260 174.600 0.037 0.000 1.232 247 S CA -0.540 57.730 58.200 0.118 0.000 0.988 247 S CB 0.642 64.002 63.200 0.267 0.000 1.034 247 S HN 0.108 nan 8.310 nan 0.000 0.569 248 D N -0.745 119.602 120.400 -0.088 0.000 2.328 248 D HA 0.115 4.756 4.640 0.002 0.000 0.221 248 D C 0.270 176.308 176.300 -0.437 0.000 1.072 248 D CA 0.296 54.121 54.000 -0.293 0.000 0.850 248 D CB -0.214 40.330 40.800 -0.427 0.000 0.922 248 D HN 0.663 nan 8.370 nan 0.000 0.516 249 W N -0.027 121.285 121.300 0.021 0.000 3.197 249 W HA 0.147 4.808 4.660 0.001 0.000 0.274 249 W C 0.350 176.883 176.519 0.024 0.000 1.297 249 W CA -0.256 57.102 57.345 0.022 0.000 1.662 249 W CB 0.617 30.091 29.460 0.023 0.000 1.106 249 W HN -0.167 nan 8.180 nan 0.000 0.663 250 L N 2.130 123.446 121.223 0.156 0.000 2.732 250 L HA 0.280 4.621 4.340 0.002 0.000 0.246 250 L C -1.619 175.278 176.870 0.045 0.000 1.407 250 L CA -1.979 52.925 54.840 0.106 0.000 0.861 250 L CB 0.193 42.317 42.059 0.108 0.000 1.161 250 L HN -0.189 nan 8.230 nan 0.000 0.510 251 P HA 0.057 nan 4.420 nan 0.000 0.236 251 P C 0.820 178.118 177.300 -0.003 0.000 1.177 251 P CA 0.442 63.529 63.100 -0.021 0.000 0.773 251 P CB 0.741 32.399 31.700 -0.069 0.000 0.878 252 A N -0.767 122.060 122.820 0.013 0.000 2.535 252 A HA 0.278 4.599 4.320 0.002 0.000 0.273 252 A C 0.656 178.253 177.584 0.022 0.000 1.267 252 A CA 0.072 52.117 52.037 0.014 0.000 0.940 252 A CB -0.339 18.671 19.000 0.017 0.000 1.101 252 A HN 0.171 nan 8.150 nan 0.000 0.521 253 T N 0.977 115.548 114.554 0.027 0.000 2.815 253 T HA 0.596 4.947 4.350 0.002 0.000 0.289 253 T C -0.478 174.239 174.700 0.028 0.000 1.000 253 T CA 0.407 62.525 62.100 0.031 0.000 0.958 253 T CB 0.620 69.514 68.868 0.042 0.000 0.944 253 T HN 0.590 nan 8.240 nan 0.000 0.442 254 T N 0.737 115.304 114.554 0.022 0.000 2.853 254 T HA 0.626 4.977 4.350 0.002 0.000 0.311 254 T C 0.883 175.590 174.700 0.012 0.000 1.307 254 T CA -0.055 62.059 62.100 0.022 0.000 1.019 254 T CB 1.003 69.884 68.868 0.022 0.000 1.264 254 T HN 1.543 nan 8.240 nan 0.000 0.497 255 G N 0.816 109.626 108.800 0.016 0.000 2.168 255 G HA2 -0.175 3.786 3.960 0.002 0.000 0.257 255 G HA3 -0.175 3.786 3.960 0.002 0.000 0.257 255 G C -0.200 174.695 174.900 -0.009 0.000 0.997 255 G CA 0.617 45.717 45.100 -0.000 0.000 0.708 255 G HN 1.026 nan 8.290 nan 0.000 0.520 256 D N -0.754 119.643 120.400 -0.005 0.000 2.467 256 D HA 0.751 5.392 4.640 0.002 0.000 0.245 256 D C 0.228 176.500 176.300 -0.046 0.000 1.038 256 D CA -0.578 53.417 54.000 -0.009 0.000 1.038 256 D CB 1.351 42.158 40.800 0.012 0.000 1.278 256 D HN 0.135 nan 8.370 nan 0.000 0.564 257 I N 1.547 122.078 120.570 -0.065 0.000 2.466 257 I HA 0.314 4.485 4.170 0.002 0.000 0.289 257 I C -0.753 175.228 176.117 -0.227 0.000 1.026 257 I CA -0.764 60.411 61.300 -0.208 0.000 1.078 257 I CB 1.897 39.701 38.000 -0.325 0.000 1.249 257 I HN 0.136 nan 8.210 nan 0.000 0.429 258 I N 6.339 126.761 120.570 -0.247 0.000 2.354 258 I HA 0.263 4.434 4.170 0.002 0.000 0.292 258 I C -0.766 175.198 176.117 -0.256 0.000 0.989 258 I CA -0.446 60.782 61.300 -0.119 0.000 1.188 258 I CB 0.771 38.767 38.000 -0.006 0.000 1.342 258 I HN 0.258 nan 8.210 nan 0.000 0.457 259 Y N 5.082 125.369 120.300 -0.022 0.000 2.477 259 Y HA 0.561 5.112 4.550 0.002 0.000 0.349 259 Y C 0.613 176.546 175.900 0.054 0.000 0.977 259 Y CA -0.740 57.328 58.100 -0.052 0.000 1.214 259 Y CB 0.991 39.329 38.460 -0.204 0.000 1.124 259 Y HN 0.625 nan 8.280 nan 0.000 0.521 260 A N 3.200 126.102 122.820 0.136 0.000 2.969 260 A HA 0.343 4.664 4.320 0.002 0.000 0.328 260 A C 0.071 177.760 177.584 0.175 0.000 1.355 260 A CA -0.430 51.731 52.037 0.207 0.000 1.018 260 A CB -0.488 18.636 19.000 0.206 0.000 1.159 260 A HN 0.758 nan 8.150 nan 0.000 0.505 261 D N 0.137 120.615 120.400 0.130 0.000 2.602 261 D HA 0.195 4.836 4.640 0.002 0.000 0.265 261 D C 0.857 177.201 176.300 0.073 0.000 1.454 261 D CA 0.508 54.406 54.000 -0.170 0.000 0.795 261 D CB -0.503 40.399 40.800 0.170 0.000 1.140 261 D HN 1.028 nan 8.370 nan 0.000 0.486 262 G N 0.367 109.377 108.800 0.350 0.000 2.168 262 G HA2 -0.117 3.844 3.960 0.002 0.000 0.263 262 G HA3 -0.117 3.844 3.960 0.002 0.000 0.263 262 G C 1.272 176.279 174.900 0.178 0.000 0.977 262 G CA 0.671 46.002 45.100 0.386 0.000 0.659 262 G HN 1.455 nan 8.290 nan 0.000 0.533 263 G N -1.108 107.767 108.800 0.124 0.000 2.162 263 G HA2 0.079 4.040 3.960 0.002 0.000 0.260 263 G HA3 0.079 4.040 3.960 0.002 0.000 0.260 263 G C 1.697 176.511 174.900 -0.144 0.000 0.976 263 G CA 1.310 46.412 45.100 0.003 0.000 0.655 263 G HN 2.092 nan 8.290 nan 0.000 0.533 264 A N 0.688 123.386 122.820 -0.204 0.000 1.917 264 A HA -0.142 4.180 4.320 0.002 0.000 0.219 264 A C 2.024 179.298 177.584 -0.517 0.000 1.182 264 A CA 2.363 54.096 52.037 -0.506 0.000 0.633 264 A CB -0.788 17.499 19.000 -1.188 0.000 0.819 264 A HN 1.455 nan 8.150 nan 0.000 0.448 265 H N 0.033 118.808 119.070 -0.490 0.000 2.545 265 H HA -0.062 4.495 4.556 0.002 0.000 0.282 265 H C 1.454 176.566 175.328 -0.360 0.000 1.020 265 H CA 1.815 57.594 56.048 -0.448 0.000 1.243 265 H CB -0.833 28.671 29.762 -0.431 0.000 1.377 265 H HN 0.511 nan 8.280 nan 0.000 0.581 266 T N -1.856 112.232 114.554 -0.778 0.000 3.107 266 T HA 0.125 4.476 4.350 0.002 0.000 0.249 266 T C 0.404 174.893 174.700 -0.351 0.000 1.096 266 T CA -0.394 61.335 62.100 -0.619 0.000 1.012 266 T CB 0.282 68.832 68.868 -0.530 0.000 0.977 266 T HN 0.167 nan 8.240 nan 0.000 0.527 267 Q N 0.461 120.072 119.800 -0.315 0.000 2.356 267 Q HA 0.468 4.809 4.340 0.002 0.000 0.270 267 Q C 0.204 176.076 176.000 -0.214 0.000 1.058 267 Q CA -0.663 55.004 55.803 -0.227 0.000 0.802 267 Q CB 2.482 31.100 28.738 -0.199 0.000 1.303 267 Q HN 0.147 nan 8.270 nan 0.000 0.444 268 L N 3.029 124.154 121.223 -0.163 0.000 2.049 268 L HA 0.173 4.514 4.340 0.002 0.000 0.203 268 L C 0.501 177.294 176.870 -0.128 0.000 1.074 268 L CA 1.684 56.440 54.840 -0.141 0.000 0.749 268 L CB 0.234 42.228 42.059 -0.109 0.000 0.907 268 L HN 0.675 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 269 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502