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 2nsd_1_B 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 0.039 0.000 1.109 2 T CA 0.000 62.120 62.100 0.034 0.000 1.349 2 T CB 0.000 68.882 68.868 0.024 0.000 0.612 3 G N 1.240 110.063 108.800 0.039 0.000 2.572 3 G HA2 0.539 4.499 3.960 0.000 0.000 0.261 3 G HA3 0.539 4.499 3.960 0.000 0.000 0.261 3 G C 0.817 175.758 174.900 0.067 0.000 1.197 3 G CA -0.392 44.734 45.100 0.042 0.000 0.870 3 G HN 0.246 nan 8.290 nan 0.000 0.548 4 L N 0.052 121.318 121.223 0.073 0.000 2.093 4 L HA 0.131 4.471 4.340 0.000 0.000 0.208 4 L C 1.689 178.629 176.870 0.117 0.000 1.085 4 L CA 1.427 56.337 54.840 0.117 0.000 0.755 4 L CB -0.148 41.972 42.059 0.101 0.000 0.904 4 L HN 0.318 nan 8.230 nan 0.000 0.435 5 L N -0.094 121.174 121.223 0.075 0.000 2.928 5 L HA 0.278 4.618 4.340 0.000 0.000 0.246 5 L C -0.211 176.683 176.870 0.040 0.000 1.239 5 L CA -0.363 54.511 54.840 0.057 0.000 1.035 5 L CB -0.925 41.160 42.059 0.043 0.000 1.360 5 L HN 0.044 nan 8.230 nan 0.000 0.529 6 D N 1.305 121.732 120.400 0.045 0.000 2.520 6 D HA 0.278 4.918 4.640 0.000 0.000 0.243 6 D C 1.469 177.783 176.300 0.023 0.000 1.160 6 D CA 1.505 55.524 54.000 0.033 0.000 0.877 6 D CB 0.513 41.337 40.800 0.039 0.000 1.150 6 D HN 0.474 nan 8.370 nan 0.000 0.494 7 G N 2.964 111.773 108.800 0.015 0.000 2.153 7 G HA2 -0.315 3.646 3.960 0.000 0.000 0.252 7 G HA3 -0.315 3.646 3.960 0.000 0.000 0.252 7 G C 0.235 175.139 174.900 0.007 0.000 0.994 7 G CA 0.270 45.375 45.100 0.009 0.000 0.698 7 G HN 0.527 nan 8.290 nan 0.000 0.521 8 K N 0.065 120.470 120.400 0.009 0.000 2.159 8 K HA 0.516 4.836 4.320 0.000 0.000 0.266 8 K C 0.390 176.992 176.600 0.002 0.000 0.975 8 K CA -0.779 55.512 56.287 0.006 0.000 0.865 8 K CB 1.248 33.755 32.500 0.012 0.000 1.087 8 K HN 0.176 nan 8.250 nan 0.000 0.446 9 R N 3.150 123.649 120.500 -0.001 0.000 2.198 9 R HA 0.401 4.741 4.340 0.000 0.000 0.339 9 R C -0.385 175.912 176.300 -0.005 0.000 1.020 9 R CA -0.311 55.786 56.100 -0.004 0.000 0.864 9 R CB 0.402 30.698 30.300 -0.006 0.000 1.105 9 R HN 0.460 nan 8.270 nan 0.000 0.463 10 I N 3.916 124.482 120.570 -0.005 0.000 2.466 10 I HA 0.222 4.392 4.170 0.000 0.000 0.289 10 I C -0.492 175.621 176.117 -0.008 0.000 1.026 10 I CA -0.986 60.312 61.300 -0.003 0.000 1.078 10 I CB 2.089 40.092 38.000 0.004 0.000 1.249 10 I HN 0.295 nan 8.210 nan 0.000 0.429 11 L N 8.167 129.386 121.223 -0.008 0.000 2.265 11 L HA 0.520 4.860 4.340 0.000 0.000 0.288 11 L C -0.863 176.006 176.870 -0.002 0.000 1.058 11 L CA -0.238 54.596 54.840 -0.010 0.000 0.809 11 L CB 1.332 43.381 42.059 -0.015 0.000 1.179 11 L HN 0.304 nan 8.230 nan 0.000 0.429 12 V N 5.145 125.056 119.914 -0.006 0.000 2.409 12 V HA 0.458 4.578 4.120 0.000 0.000 0.291 12 V C 0.408 176.500 176.094 -0.002 0.000 1.020 12 V CA -0.493 61.808 62.300 0.002 0.000 0.848 12 V CB 1.594 33.413 31.823 -0.006 0.000 0.990 12 V HN 0.940 nan 8.190 nan 0.000 0.430 13 S N 2.817 118.515 115.700 -0.004 0.000 2.718 13 S HA 0.857 5.327 4.470 0.000 0.000 0.300 13 S C 0.901 175.491 174.600 -0.017 0.000 1.117 13 S CA 0.130 58.316 58.200 -0.023 0.000 1.002 13 S CB 1.735 64.893 63.200 -0.070 0.000 1.092 13 S HN 2.143 nan 8.310 nan 0.000 0.542 14 G N -0.104 108.686 108.800 -0.016 0.000 2.175 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 14 G C -0.045 174.888 174.900 0.054 0.000 0.982 14 G CA -0.029 45.075 45.100 0.007 0.000 0.641 14 G HN 0.808 nan 8.290 nan 0.000 0.527 15 I N 0.545 121.155 120.570 0.066 0.000 2.471 15 I HA 0.426 4.596 4.170 0.000 0.000 0.286 15 I C 1.311 177.481 176.117 0.088 0.000 1.079 15 I CA -0.071 61.288 61.300 0.099 0.000 1.398 15 I CB 1.182 39.254 38.000 0.119 0.000 1.403 15 I HN 0.121 nan 8.210 nan 0.000 0.530 16 I N 4.236 124.855 120.570 0.081 0.000 4.866 16 I HA 0.070 4.240 4.170 0.000 0.000 0.325 16 I C 0.560 176.695 176.117 0.030 0.000 1.240 16 I CA 0.671 62.009 61.300 0.063 0.000 1.355 16 I CB 0.844 38.889 38.000 0.076 0.000 1.395 16 I HN 0.712 nan 8.210 nan 0.000 0.479 17 T N -2.602 111.958 114.554 0.010 0.000 2.812 17 T HA 0.260 4.610 4.350 0.000 0.000 0.294 17 T C 0.391 174.991 174.700 -0.167 0.000 1.159 17 T CA 0.026 62.092 62.100 -0.057 0.000 1.008 17 T CB 1.060 69.899 68.868 -0.048 0.000 1.289 17 T HN 0.226 nan 8.240 nan 0.000 0.514 18 D N 0.230 120.435 120.400 -0.326 0.000 2.348 18 D HA -0.095 4.545 4.640 0.000 0.000 0.216 18 D C 1.639 177.582 176.300 -0.595 0.000 0.970 18 D CA 1.170 54.704 54.000 -0.777 0.000 0.889 18 D CB -0.086 40.317 40.800 -0.661 0.000 0.912 18 D HN 0.543 nan 8.370 nan 0.000 0.524 19 S N -0.370 115.199 115.700 -0.218 0.000 2.524 19 S HA 0.058 4.528 4.470 0.000 0.000 0.216 19 S C 0.985 175.640 174.600 0.093 0.000 0.987 19 S CA -0.512 57.680 58.200 -0.014 0.000 0.909 19 S CB -0.062 63.135 63.200 -0.005 0.000 0.781 19 S HN 0.021 nan 8.310 nan 0.000 0.521 20 S N 1.782 117.512 115.700 0.050 0.000 2.558 20 S HA 0.187 4.657 4.470 0.000 0.000 0.291 20 S C 1.299 176.038 174.600 0.232 0.000 1.306 20 S CA -0.184 58.089 58.200 0.122 0.000 1.056 20 S CB 0.144 63.412 63.200 0.113 0.000 0.836 20 S HN 0.413 nan 8.310 nan 0.000 0.504 21 I N 1.967 122.657 120.570 0.200 0.000 2.286 21 I HA -0.221 3.949 4.170 0.000 0.000 0.248 21 I C 2.470 178.717 176.117 0.217 0.000 1.115 21 I CA 1.278 62.715 61.300 0.228 0.000 1.392 21 I CB -0.558 37.531 38.000 0.149 0.000 1.065 21 I HN 0.788 nan 8.210 nan 0.000 0.418 22 A N 0.638 123.556 122.820 0.162 0.000 1.972 22 A HA -0.259 4.061 4.320 0.000 0.000 0.219 22 A C 2.195 179.845 177.584 0.109 0.000 1.169 22 A CA 1.340 53.448 52.037 0.118 0.000 0.635 22 A CB -0.874 18.177 19.000 0.086 0.000 0.810 22 A HN 0.469 nan 8.150 nan 0.000 0.446 23 F N 0.203 120.142 119.950 -0.018 0.000 2.146 23 F HA -0.177 4.350 4.527 0.000 0.000 0.298 23 F C 2.428 178.140 175.800 -0.148 0.000 1.096 23 F CA 2.054 59.986 58.000 -0.112 0.000 1.275 23 F CB -0.248 38.629 39.000 -0.205 0.000 1.008 23 F HN 0.376 nan 8.300 nan 0.000 0.480 24 H N -0.105 119.119 119.070 0.257 0.000 2.428 24 H HA -0.022 4.534 4.556 0.000 0.000 0.296 24 H C 2.480 177.826 175.328 0.030 0.000 1.062 24 H CA 1.765 57.904 56.048 0.150 0.000 1.350 24 H CB -0.252 29.604 29.762 0.157 0.000 1.403 24 H HN 0.349 nan 8.280 nan 0.000 0.533 25 I N 0.603 121.253 120.570 0.133 0.000 2.202 25 I HA -0.209 3.961 4.170 0.000 0.000 0.242 25 I C 2.833 178.946 176.117 -0.007 0.000 1.091 25 I CA 0.889 62.232 61.300 0.071 0.000 1.368 25 I CB -0.279 37.766 38.000 0.075 0.000 1.058 25 I HN 0.129 nan 8.210 nan 0.000 0.410 26 A N 0.967 123.740 122.820 -0.077 0.000 1.865 26 A HA -0.287 4.033 4.320 0.000 0.000 0.217 26 A C 2.418 179.890 177.584 -0.186 0.000 1.191 26 A CA 2.137 54.084 52.037 -0.149 0.000 0.623 26 A CB -0.797 18.061 19.000 -0.237 0.000 0.826 26 A HN 0.362 nan 8.150 nan 0.000 0.444 27 R N -0.394 119.930 120.500 -0.292 0.000 2.103 27 R HA -0.160 4.180 4.340 0.000 0.000 0.234 27 R C 1.972 178.222 176.300 -0.084 0.000 1.132 27 R CA 2.418 58.378 56.100 -0.234 0.000 0.925 27 R CB -0.737 29.424 30.300 -0.233 0.000 0.842 27 R HN 0.272 nan 8.270 nan 0.000 0.430 28 V N 1.308 121.209 119.914 -0.021 0.000 2.380 28 V HA -0.286 3.834 4.120 0.000 0.000 0.251 28 V C 2.571 178.667 176.094 0.002 0.000 1.063 28 V CA 1.982 64.289 62.300 0.012 0.000 1.055 28 V CB -1.019 30.831 31.823 0.044 0.000 0.657 28 V HN 0.629 nan 8.190 nan 0.000 0.455 29 A N -0.584 122.231 122.820 -0.009 0.000 1.865 29 A HA -0.303 4.018 4.320 0.000 0.000 0.217 29 A C 2.213 179.789 177.584 -0.013 0.000 1.191 29 A CA 2.103 54.137 52.037 -0.005 0.000 0.623 29 A CB -0.522 18.472 19.000 -0.011 0.000 0.826 29 A HN 0.630 nan 8.150 nan 0.000 0.444 30 Q N -0.506 119.271 119.800 -0.037 0.000 2.084 30 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 30 Q C 1.803 177.791 176.000 -0.020 0.000 0.978 30 Q CA 1.479 57.261 55.803 -0.036 0.000 0.844 30 Q CB -0.264 28.438 28.738 -0.061 0.000 0.898 30 Q HN 0.775 nan 8.270 nan 0.000 0.426 31 E N 0.502 120.691 120.200 -0.019 0.000 2.331 31 E HA -0.159 4.192 4.350 0.000 0.000 0.199 31 E C 1.150 177.753 176.600 0.005 0.000 1.008 31 E CA 0.536 56.932 56.400 -0.005 0.000 0.843 31 E CB 0.120 29.820 29.700 0.001 0.000 0.761 31 E HN 0.268 nan 8.360 nan 0.000 0.507 32 Q N -0.731 119.074 119.800 0.009 0.000 2.188 32 Q HA 0.145 4.485 4.340 0.000 0.000 0.212 32 Q C 0.958 176.971 176.000 0.022 0.000 0.846 32 Q CA 0.438 56.254 55.803 0.020 0.000 0.989 32 Q CB 1.449 30.205 28.738 0.031 0.000 1.114 32 Q HN 0.407 nan 8.270 nan 0.000 0.488 33 G N 0.523 109.331 108.800 0.013 0.000 2.234 33 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 33 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 33 G C 0.363 175.269 174.900 0.009 0.000 0.997 33 G CA 0.030 45.138 45.100 0.013 0.000 0.623 33 G HN 0.564 nan 8.290 nan 0.000 0.514 34 A N 0.199 123.024 122.820 0.008 0.000 2.309 34 A HA 0.755 5.076 4.320 0.000 0.000 0.298 34 A C 0.097 177.677 177.584 -0.007 0.000 1.165 34 A CA -0.054 51.985 52.037 0.004 0.000 0.821 34 A CB 0.903 19.908 19.000 0.009 0.000 1.102 34 A HN 0.217 nan 8.150 nan 0.000 0.500 35 Q N 1.188 120.982 119.800 -0.009 0.000 2.293 35 Q HA 0.593 4.934 4.340 0.000 0.000 0.261 35 Q C -0.654 175.335 176.000 -0.018 0.000 0.960 35 Q CA -0.195 55.598 55.803 -0.017 0.000 0.882 35 Q CB 1.517 30.246 28.738 -0.015 0.000 1.275 35 Q HN 0.701 nan 8.270 nan 0.000 0.445 36 L N 0.206 121.414 121.223 -0.026 0.000 2.440 36 L HA 0.787 5.127 4.340 0.000 0.000 0.262 36 L C -0.079 176.775 176.870 -0.025 0.000 1.072 36 L CA -1.220 53.605 54.840 -0.026 0.000 0.798 36 L CB 0.670 42.709 42.059 -0.033 0.000 1.307 36 L HN 0.090 nan 8.230 nan 0.000 0.475 37 V N 1.532 121.432 119.914 -0.023 0.000 2.531 37 V HA 0.461 4.581 4.120 0.000 0.000 0.301 37 V C -0.278 175.803 176.094 -0.022 0.000 1.034 37 V CA -0.366 61.920 62.300 -0.022 0.000 0.865 37 V CB 1.786 33.597 31.823 -0.020 0.000 0.995 37 V HN 0.461 nan 8.190 nan 0.000 0.424 38 L N 4.112 125.321 121.223 -0.023 0.000 2.325 38 L HA 0.807 5.147 4.340 0.000 0.000 0.278 38 L C 0.263 177.124 176.870 -0.015 0.000 1.023 38 L CA -0.457 54.372 54.840 -0.018 0.000 0.811 38 L CB 2.242 44.289 42.059 -0.019 0.000 1.249 38 L HN 0.770 nan 8.230 nan 0.000 0.431 39 T N -1.067 113.482 114.554 -0.009 0.000 2.807 39 T HA 0.744 5.094 4.350 0.000 0.000 0.279 39 T C -0.114 174.595 174.700 0.016 0.000 0.993 39 T CA -0.653 61.443 62.100 -0.006 0.000 0.970 39 T CB 1.827 70.689 68.868 -0.009 0.000 0.950 39 T HN 0.723 nan 8.240 nan 0.000 0.441 40 G N 1.444 110.259 108.800 0.024 0.000 2.454 40 G HA2 0.581 4.541 3.960 0.000 0.000 0.329 40 G HA3 0.581 4.541 3.960 0.000 0.000 0.329 40 G C -0.513 174.462 174.900 0.126 0.000 1.177 40 G CA -0.940 44.195 45.100 0.059 0.000 0.951 40 G HN 0.613 nan 8.290 nan 0.000 0.485 41 F N 0.212 120.144 119.950 -0.030 0.000 2.258 41 F HA 0.248 4.775 4.527 0.000 0.000 0.262 41 F C 1.688 177.474 175.800 -0.024 0.000 1.124 41 F CA 1.372 59.354 58.000 -0.029 0.000 1.069 41 F CB 0.048 39.019 39.000 -0.048 0.000 1.081 41 F HN 0.431 nan 8.300 nan 0.000 0.555 42 D N -0.354 119.615 120.400 -0.718 0.000 2.369 42 D HA 0.055 4.695 4.640 0.000 0.000 0.231 42 D C 0.470 176.577 176.300 -0.321 0.000 0.967 42 D CA 0.509 54.051 54.000 -0.763 0.000 0.905 42 D CB 0.155 40.368 40.800 -0.978 0.000 1.044 42 D HN 0.321 nan 8.370 nan 0.000 0.487 43 R N 1.536 121.917 120.500 -0.198 0.000 3.570 43 R HA 0.239 4.579 4.340 0.000 0.000 0.233 43 R C 1.080 177.339 176.300 -0.069 0.000 1.492 43 R CA -0.362 55.671 56.100 -0.113 0.000 1.504 43 R CB 0.645 30.897 30.300 -0.080 0.000 1.314 43 R HN 0.068 nan 8.270 nan 0.000 0.687 44 L N 0.872 122.052 121.223 -0.072 0.000 2.043 44 L HA -0.209 4.131 4.340 0.000 0.000 0.212 44 L C 2.384 179.235 176.870 -0.031 0.000 1.075 44 L CA 1.807 56.620 54.840 -0.045 0.000 0.752 44 L CB -0.760 41.268 42.059 -0.051 0.000 0.891 44 L HN 0.529 nan 8.230 nan 0.000 0.432 45 R N -0.177 120.302 120.500 -0.036 0.000 2.080 45 R HA -0.160 4.180 4.340 0.000 0.000 0.236 45 R C 2.249 178.538 176.300 -0.019 0.000 1.137 45 R CA 1.151 57.235 56.100 -0.026 0.000 0.943 45 R CB -0.889 29.394 30.300 -0.029 0.000 0.846 45 R HN 0.274 nan 8.270 nan 0.000 0.431 46 L N 0.557 121.766 121.223 -0.023 0.000 2.046 46 L HA -0.115 4.225 4.340 0.000 0.000 0.208 46 L C 2.430 179.297 176.870 -0.005 0.000 1.077 46 L CA 1.434 56.264 54.840 -0.017 0.000 0.747 46 L CB -0.590 41.456 42.059 -0.022 0.000 0.896 46 L HN 0.104 nan 8.230 nan 0.000 0.432 47 I N -1.075 119.493 120.570 -0.002 0.000 2.361 47 I HA -0.318 3.852 4.170 0.000 0.000 0.251 47 I C 2.640 178.772 176.117 0.024 0.000 1.133 47 I CA 1.140 62.451 61.300 0.018 0.000 1.413 47 I CB -0.292 37.719 38.000 0.019 0.000 1.073 47 I HN 0.436 nan 8.210 nan 0.000 0.424 48 Q N 0.868 120.674 119.800 0.009 0.000 2.079 48 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 48 Q C 2.418 178.429 176.000 0.018 0.000 0.974 48 Q CA 1.152 56.961 55.803 0.010 0.000 0.840 48 Q CB 0.096 28.833 28.738 -0.002 0.000 0.898 48 Q HN 0.357 nan 8.270 nan 0.000 0.430 49 R N 0.144 120.651 120.500 0.012 0.000 2.112 49 R HA -0.199 4.141 4.340 0.000 0.000 0.242 49 R C 2.236 178.553 176.300 0.029 0.000 1.137 49 R CA 1.657 57.764 56.100 0.011 0.000 0.944 49 R CB -0.788 29.512 30.300 -0.000 0.000 0.857 49 R HN 0.394 nan 8.270 nan 0.000 0.435 50 I N 0.536 121.130 120.570 0.040 0.000 2.193 50 I HA -0.217 3.953 4.170 0.000 0.000 0.240 50 I C 2.486 178.709 176.117 0.177 0.000 1.084 50 I CA 1.698 63.046 61.300 0.080 0.000 1.365 50 I CB -0.787 37.247 38.000 0.057 0.000 1.064 50 I HN 0.254 nan 8.210 nan 0.000 0.410 51 T N -1.748 112.886 114.554 0.133 0.000 2.869 51 T HA -0.209 4.141 4.350 0.000 0.000 0.270 51 T C 1.243 175.978 174.700 0.059 0.000 1.082 51 T CA 1.553 63.709 62.100 0.094 0.000 1.123 51 T CB -0.594 68.296 68.868 0.037 0.000 0.856 51 T HN 0.237 nan 8.240 nan 0.000 0.499 52 D N 1.048 121.485 120.400 0.062 0.000 2.363 52 D HA 0.058 4.698 4.640 0.000 0.000 0.220 52 D C 1.963 178.297 176.300 0.056 0.000 0.994 52 D CA 0.367 54.391 54.000 0.039 0.000 0.890 52 D CB -0.161 40.655 40.800 0.027 0.000 0.906 52 D HN 0.462 nan 8.370 nan 0.000 0.530 53 R N -0.080 120.489 120.500 0.116 0.000 2.334 53 R HA 0.210 4.550 4.340 0.000 0.000 0.220 53 R C 0.348 176.732 176.300 0.140 0.000 0.917 53 R CA -0.128 56.058 56.100 0.143 0.000 1.073 53 R CB 0.396 30.807 30.300 0.186 0.000 1.056 53 R HN 0.142 nan 8.270 nan 0.000 0.506 54 L N 0.783 122.022 121.223 0.027 0.000 2.418 54 L HA 0.175 4.515 4.340 0.000 0.000 0.265 54 L C -1.232 175.601 176.870 -0.062 0.000 1.143 54 L CA -1.849 52.918 54.840 -0.121 0.000 0.809 54 L CB 0.567 42.490 42.059 -0.226 0.000 1.124 54 L HN -0.217 nan 8.230 nan 0.000 0.456 55 P HA -0.179 nan 4.420 nan 0.000 0.218 55 P C -0.339 176.942 177.300 -0.032 0.000 1.152 55 P CA 1.240 64.316 63.100 -0.039 0.000 0.857 55 P CB 0.235 31.908 31.700 -0.045 0.000 0.787 56 A N -2.767 120.027 122.820 -0.045 0.000 2.532 56 A HA 0.633 4.953 4.320 0.000 0.000 0.290 56 A C -0.737 176.825 177.584 -0.036 0.000 1.143 56 A CA -0.594 51.423 52.037 -0.033 0.000 0.728 56 A CB 1.119 20.101 19.000 -0.030 0.000 1.317 56 A HN -0.244 nan 8.150 nan 0.000 0.414 57 K N -0.360 120.025 120.400 -0.025 0.000 2.098 57 K HA 0.800 5.120 4.320 0.000 0.000 0.257 57 K C -0.436 176.148 176.600 -0.027 0.000 0.999 57 K CA 0.667 56.940 56.287 -0.023 0.000 0.924 57 K CB 1.356 33.847 32.500 -0.015 0.000 1.028 57 K HN 1.499 nan 8.250 nan 0.000 0.466 58 A N 3.129 125.933 122.820 -0.027 0.000 2.594 58 A HA 0.491 4.811 4.320 0.000 0.000 0.296 58 A C -2.785 174.785 177.584 -0.023 0.000 1.061 58 A CA -1.362 50.659 52.037 -0.027 0.000 0.689 58 A CB 0.646 19.625 19.000 -0.035 0.000 1.280 58 A HN 0.595 nan 8.150 nan 0.000 0.406 59 P HA 0.329 nan 4.420 nan 0.000 0.262 59 P C -0.895 176.391 177.300 -0.022 0.000 1.182 59 P CA 0.134 63.222 63.100 -0.021 0.000 0.761 59 P CB 0.314 32.002 31.700 -0.020 0.000 0.795 60 L N 5.137 126.347 121.223 -0.022 0.000 2.325 60 L HA 0.454 4.794 4.340 0.000 0.000 0.281 60 L C -1.337 175.515 176.870 -0.030 0.000 1.004 60 L CA -0.236 54.591 54.840 -0.022 0.000 0.823 60 L CB 0.604 42.653 42.059 -0.016 0.000 1.236 60 L HN 0.215 nan 8.230 nan 0.000 0.415 61 L N 3.627 124.830 121.223 -0.034 0.000 2.342 61 L HA 0.577 4.917 4.340 0.000 0.000 0.271 61 L C -0.095 176.737 176.870 -0.064 0.000 1.008 61 L CA -0.786 54.023 54.840 -0.053 0.000 0.818 61 L CB 2.019 44.047 42.059 -0.052 0.000 1.296 61 L HN 0.617 nan 8.230 nan 0.000 0.427 62 E N 2.428 122.561 120.200 -0.111 0.000 2.313 62 E HA 0.456 4.806 4.350 0.000 0.000 0.276 62 E C -1.497 174.984 176.600 -0.198 0.000 1.031 62 E CA -0.603 55.713 56.400 -0.140 0.000 0.857 62 E CB 1.457 31.038 29.700 -0.199 0.000 1.040 62 E HN 0.398 nan 8.360 nan 0.000 0.408 63 L N 4.854 126.054 121.223 -0.039 0.000 2.611 63 L HA 0.282 4.622 4.340 0.000 0.000 0.263 63 L C -1.871 175.172 176.870 0.287 0.000 0.969 63 L CA -0.498 54.386 54.840 0.072 0.000 0.894 63 L CB 1.771 43.853 42.059 0.037 0.000 1.229 63 L HN 0.530 nan 8.230 nan 0.000 0.416 64 D N 3.875 124.612 120.400 0.561 0.000 2.428 64 D HA 0.110 4.750 4.640 0.000 0.000 0.221 64 D C 0.990 177.370 176.300 0.133 0.000 1.123 64 D CA -0.043 54.199 54.000 0.403 0.000 0.869 64 D CB 1.736 42.780 40.800 0.407 0.000 1.032 64 D HN 0.366 nan 8.370 nan 0.000 0.506 65 V N 4.063 123.963 119.914 -0.023 0.000 2.982 65 V HA -0.201 3.919 4.120 0.000 0.000 0.265 65 V C 1.780 177.847 176.094 -0.046 0.000 1.122 65 V CA 1.816 64.108 62.300 -0.013 0.000 1.143 65 V CB -0.265 31.537 31.823 -0.034 0.000 0.726 65 V HN 0.613 nan 8.190 nan 0.000 0.507 66 Q N -0.700 118.996 119.800 -0.173 0.000 2.319 66 Q HA 0.097 4.438 4.340 0.000 0.000 0.202 66 Q C 0.777 176.720 176.000 -0.095 0.000 0.896 66 Q CA -0.145 55.487 55.803 -0.285 0.000 0.942 66 Q CB 0.173 28.657 28.738 -0.425 0.000 1.083 66 Q HN 0.546 nan 8.270 nan 0.000 0.510 67 N N 1.384 120.034 118.700 -0.084 0.000 2.462 67 N HA -0.012 4.728 4.740 0.000 0.000 0.242 67 N C 0.480 175.955 175.510 -0.057 0.000 1.010 67 N CA 0.158 53.114 53.050 -0.156 0.000 0.939 67 N CB 1.026 39.208 38.487 -0.508 0.000 1.127 67 N HN 0.018 nan 8.380 nan 0.000 0.509 68 E N 2.582 122.776 120.200 -0.009 0.000 2.114 68 E HA -0.259 4.092 4.350 0.000 0.000 0.199 68 E C 1.005 177.630 176.600 0.042 0.000 1.008 68 E CA 1.344 57.767 56.400 0.038 0.000 0.810 68 E CB 0.150 29.871 29.700 0.035 0.000 0.739 68 E HN 0.763 nan 8.360 nan 0.000 0.456 69 E N -0.279 119.929 120.200 0.013 0.000 2.110 69 E HA -0.179 4.171 4.350 0.000 0.000 0.193 69 E C 1.974 178.666 176.600 0.154 0.000 0.988 69 E CA 0.832 57.268 56.400 0.061 0.000 0.804 69 E CB -0.037 29.691 29.700 0.046 0.000 0.745 69 E HN 0.502 nan 8.360 nan 0.000 0.458 70 H N -0.236 118.851 119.070 0.029 0.000 2.353 70 H HA -0.096 4.461 4.556 0.000 0.000 0.300 70 H C 2.268 177.611 175.328 0.026 0.000 1.090 70 H CA 1.007 57.072 56.048 0.027 0.000 1.327 70 H CB 0.166 29.949 29.762 0.036 0.000 1.383 70 H HN 0.188 nan 8.280 nan 0.000 0.508 71 L N 0.107 121.430 121.223 0.166 0.000 2.109 71 L HA -0.080 4.261 4.340 0.000 0.000 0.207 71 L C 2.853 179.764 176.870 0.069 0.000 1.086 71 L CA 0.623 55.523 54.840 0.099 0.000 0.760 71 L CB -0.303 41.813 42.059 0.096 0.000 0.910 71 L HN 0.278 nan 8.230 nan 0.000 0.437 72 A N -0.155 122.708 122.820 0.071 0.000 2.019 72 A HA -0.162 4.159 4.320 0.000 0.000 0.219 72 A C 2.343 179.952 177.584 0.043 0.000 1.164 72 A CA 1.882 53.950 52.037 0.051 0.000 0.644 72 A CB -0.384 18.646 19.000 0.049 0.000 0.805 72 A HN 0.515 nan 8.150 nan 0.000 0.449 73 S N -1.442 114.289 115.700 0.051 0.000 2.523 73 S HA 0.234 4.704 4.470 0.000 0.000 0.217 73 S C 1.606 176.218 174.600 0.019 0.000 0.996 73 S CA 0.244 58.465 58.200 0.034 0.000 0.921 73 S CB -0.353 62.870 63.200 0.039 0.000 0.829 73 S HN 0.395 nan 8.310 nan 0.000 0.495 74 L N 1.539 122.776 121.223 0.023 0.000 1.997 74 L HA -0.222 4.118 4.340 0.000 0.000 0.216 74 L C 2.936 179.803 176.870 -0.005 0.000 1.074 74 L CA 2.077 56.920 54.840 0.005 0.000 0.763 74 L CB -0.899 41.167 42.059 0.011 0.000 0.890 74 L HN 0.520 nan 8.230 nan 0.000 0.434 75 A N -0.449 122.368 122.820 -0.005 0.000 1.908 75 A HA -0.186 4.134 4.320 0.000 0.000 0.218 75 A C 2.263 179.844 177.584 -0.006 0.000 1.181 75 A CA 1.812 53.843 52.037 -0.010 0.000 0.627 75 A CB -1.281 17.714 19.000 -0.009 0.000 0.818 75 A HN 0.574 nan 8.150 nan 0.000 0.445 76 G N -0.741 108.059 108.800 -0.000 0.000 2.402 76 G HA2 -0.193 3.768 3.960 0.000 0.000 0.216 76 G HA3 -0.193 3.768 3.960 0.000 0.000 0.216 76 G C 1.762 176.658 174.900 -0.005 0.000 1.162 76 G CA 0.774 45.874 45.100 0.000 0.000 0.777 76 G HN 0.568 nan 8.290 nan 0.000 0.539 77 R N -0.154 120.340 120.500 -0.009 0.000 2.090 77 R HA 0.040 4.380 4.340 0.000 0.000 0.228 77 R C 2.592 178.881 176.300 -0.018 0.000 1.110 77 R CA 0.899 56.989 56.100 -0.016 0.000 0.973 77 R CB -0.479 29.805 30.300 -0.027 0.000 0.869 77 R HN 0.306 nan 8.270 nan 0.000 0.440 78 V N 1.349 121.253 119.914 -0.017 0.000 2.427 78 V HA -0.229 3.891 4.120 0.000 0.000 0.248 78 V C 2.644 178.730 176.094 -0.014 0.000 1.051 78 V CA 2.322 64.611 62.300 -0.017 0.000 1.048 78 V CB -0.806 31.006 31.823 -0.019 0.000 0.666 78 V HN 0.528 nan 8.190 nan 0.000 0.456 79 T N -1.293 113.255 114.554 -0.011 0.000 2.746 79 T HA -0.230 4.120 4.350 0.000 0.000 0.267 79 T C 1.657 176.353 174.700 -0.007 0.000 1.039 79 T CA 1.656 63.752 62.100 -0.007 0.000 1.142 79 T CB -0.450 68.416 68.868 -0.004 0.000 0.866 79 T HN 0.583 nan 8.240 nan 0.000 0.444 80 E N 1.742 121.938 120.200 -0.008 0.000 2.118 80 E HA -0.042 4.308 4.350 0.000 0.000 0.195 80 E C 2.642 179.236 176.600 -0.010 0.000 0.992 80 E CA 1.067 57.462 56.400 -0.008 0.000 0.804 80 E CB -0.378 29.317 29.700 -0.009 0.000 0.741 80 E HN 0.699 nan 8.360 nan 0.000 0.458 81 A N 1.698 124.511 122.820 -0.012 0.000 1.898 81 A HA -0.128 4.192 4.320 0.000 0.000 0.216 81 A C 2.256 179.833 177.584 -0.012 0.000 1.181 81 A CA 1.291 53.320 52.037 -0.014 0.000 0.620 81 A CB -0.637 18.352 19.000 -0.017 0.000 0.819 81 A HN 0.383 nan 8.150 nan 0.000 0.442 82 I N -4.118 116.445 120.570 -0.011 0.000 3.603 82 I HA 0.467 4.638 4.170 0.000 0.000 0.297 82 I C 0.887 177.000 176.117 -0.007 0.000 1.269 82 I CA 0.380 61.674 61.300 -0.009 0.000 1.361 82 I CB -0.475 37.519 38.000 -0.009 0.000 1.063 82 I HN 0.417 nan 8.210 nan 0.000 0.448 83 G N 1.973 110.770 108.800 -0.006 0.000 3.039 83 G HA2 0.121 4.081 3.960 0.000 0.000 0.686 83 G HA3 0.121 4.081 3.960 0.000 0.000 0.686 83 G C -0.082 174.817 174.900 -0.003 0.000 1.066 83 G CA -0.571 44.526 45.100 -0.004 0.000 0.774 83 G HN 0.808 nan 8.290 nan 0.000 0.591 84 A N 1.037 123.856 122.820 -0.002 0.000 2.587 84 A HA 0.633 4.953 4.320 0.000 0.000 0.233 84 A C 2.187 179.772 177.584 0.001 0.000 1.049 84 A CA 2.495 54.532 52.037 0.000 0.000 0.754 84 A CB 0.029 19.030 19.000 0.001 0.000 0.977 84 A HN 3.019 nan 8.150 nan 0.000 0.509 85 G N 1.635 110.436 108.800 0.003 0.000 2.225 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 85 G C 0.092 174.994 174.900 0.003 0.000 0.988 85 G CA 0.517 45.619 45.100 0.003 0.000 0.625 85 G HN 1.007 nan 8.290 nan 0.000 0.527 86 N N 0.177 118.878 118.700 0.002 0.000 2.417 86 N HA 0.623 5.363 4.740 0.000 0.000 0.300 86 N C -0.305 175.206 175.510 0.000 0.000 1.102 86 N CA -0.603 52.447 53.050 0.001 0.000 0.886 86 N CB 1.277 39.763 38.487 -0.002 0.000 1.203 86 N HN 0.159 nan 8.380 nan 0.000 0.496 87 K N 1.007 121.407 120.400 0.001 0.000 2.395 87 K HA 0.505 4.825 4.320 0.000 0.000 0.245 87 K C -0.855 175.742 176.600 -0.006 0.000 1.017 87 K CA -0.786 55.500 56.287 -0.001 0.000 0.852 87 K CB 1.830 34.334 32.500 0.006 0.000 1.311 87 K HN 0.225 nan 8.250 nan 0.000 0.452 88 L N 1.242 122.458 121.223 -0.012 0.000 2.418 88 L HA 0.149 4.489 4.340 0.000 0.000 0.265 88 L C 0.582 177.445 176.870 -0.012 0.000 1.143 88 L CA 0.012 54.843 54.840 -0.015 0.000 0.809 88 L CB 0.584 42.629 42.059 -0.024 0.000 1.124 88 L HN 0.676 nan 8.230 nan 0.000 0.456 89 D N 0.763 121.159 120.400 -0.008 0.000 2.454 89 D HA 0.191 4.831 4.640 0.000 0.000 0.214 89 D C 0.500 176.798 176.300 -0.003 0.000 1.088 89 D CA 0.354 54.351 54.000 -0.005 0.000 0.855 89 D CB 1.482 42.281 40.800 -0.001 0.000 1.025 89 D HN 0.646 nan 8.370 nan 0.000 0.502 90 G N 0.157 108.954 108.800 -0.004 0.000 2.696 90 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 90 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 90 G C -1.526 173.373 174.900 -0.001 0.000 1.398 90 G CA -0.352 44.750 45.100 0.003 0.000 0.920 90 G HN -0.080 nan 8.290 nan 0.000 0.492 91 V N 0.834 120.751 119.914 0.005 0.000 2.569 91 V HA 0.505 4.626 4.120 0.000 0.000 0.301 91 V C -0.561 175.563 176.094 0.049 0.000 1.044 91 V CA -0.685 61.618 62.300 0.006 0.000 0.874 91 V CB 1.794 33.598 31.823 -0.031 0.000 1.002 91 V HN 0.643 nan 8.190 nan 0.000 0.424 92 V N 4.402 124.354 119.914 0.062 0.000 2.384 92 V HA 0.416 4.536 4.120 0.000 0.000 0.287 92 V C -0.291 175.890 176.094 0.144 0.000 1.020 92 V CA -0.590 61.776 62.300 0.109 0.000 0.850 92 V CB 1.483 33.354 31.823 0.080 0.000 0.987 92 V HN 0.885 nan 8.190 nan 0.000 0.436 93 H N 3.999 123.143 119.070 0.124 0.000 2.641 93 H HA 0.402 4.958 4.556 0.000 0.000 0.295 93 H C -0.289 175.122 175.328 0.138 0.000 1.070 93 H CA -0.020 56.118 56.048 0.150 0.000 1.257 93 H CB 1.609 31.547 29.762 0.292 0.000 1.393 93 H HN 0.588 nan 8.280 nan 0.000 0.464 94 S N 7.503 123.216 115.700 0.021 0.000 2.422 94 S HA 0.311 4.781 4.470 0.000 0.000 0.226 94 S C -0.663 173.926 174.600 -0.019 0.000 1.242 94 S CA -0.653 57.595 58.200 0.079 0.000 1.231 94 S CB -0.596 62.652 63.200 0.080 0.000 1.067 94 S HN 0.458 nan 8.310 nan 0.000 0.462 95 I N 2.183 122.661 120.570 -0.153 0.000 2.404 95 I HA 0.710 4.880 4.170 0.000 0.000 0.293 95 I C 0.669 176.842 176.117 0.093 0.000 0.992 95 I CA -0.464 60.756 61.300 -0.133 0.000 1.149 95 I CB 1.056 38.829 38.000 -0.379 0.000 1.315 95 I HN 0.458 nan 8.210 nan 0.000 0.446 96 G N 5.173 114.031 108.800 0.098 0.000 2.720 96 G HA2 0.715 4.676 3.960 0.000 0.000 0.295 96 G HA3 0.715 4.676 3.960 0.000 0.000 0.295 96 G C -2.102 172.928 174.900 0.217 0.000 1.437 96 G CA -0.456 44.739 45.100 0.158 0.000 0.886 96 G HN 0.346 nan 8.290 nan 0.000 0.509 97 F N 0.943 120.898 119.950 0.008 0.000 2.704 97 F HA 0.727 5.254 4.527 0.000 0.000 0.312 97 F C -1.752 174.042 175.800 -0.011 0.000 1.108 97 F CA -0.975 57.017 58.000 -0.013 0.000 1.005 97 F CB 2.230 41.196 39.000 -0.056 0.000 1.277 97 F HN 0.706 nan 8.300 nan 0.000 0.445 98 M N 7.312 126.249 119.600 -1.104 0.000 2.294 98 M HA 0.557 5.038 4.480 0.000 0.000 0.280 98 M C -2.953 172.761 176.300 -0.975 0.000 1.085 98 M CA -1.858 52.956 55.300 -0.809 0.000 0.969 98 M CB 2.051 34.444 32.600 -0.346 0.000 1.770 98 M HN 0.244 nan 8.290 nan 0.000 0.485 99 P HA 0.165 nan 4.420 nan 0.000 0.267 99 P C -0.132 177.035 177.300 -0.221 0.000 1.200 99 P CA 0.049 62.932 63.100 -0.362 0.000 0.772 99 P CB 0.485 32.090 31.700 -0.159 0.000 0.855 100 Q N 0.517 120.246 119.800 -0.120 0.000 2.217 100 Q HA -0.174 4.166 4.340 0.000 0.000 0.209 100 Q C 1.566 177.545 176.000 -0.036 0.000 0.988 100 Q CA 1.856 57.624 55.803 -0.058 0.000 0.878 100 Q CB -0.724 28.005 28.738 -0.015 0.000 0.909 100 Q HN 0.548 nan 8.270 nan 0.000 0.424 101 T N -0.403 114.121 114.554 -0.050 0.000 2.881 101 T HA -0.108 4.242 4.350 0.000 0.000 0.270 101 T C 1.473 176.162 174.700 -0.020 0.000 1.068 101 T CA 1.330 63.406 62.100 -0.039 0.000 1.131 101 T CB -0.138 68.686 68.868 -0.073 0.000 0.871 101 T HN 0.536 nan 8.240 nan 0.000 0.479 102 G N -0.154 108.627 108.800 -0.032 0.000 3.324 102 G HA2 0.509 4.469 3.960 0.000 0.000 0.251 102 G HA3 0.509 4.469 3.960 0.000 0.000 0.251 102 G C 0.049 175.045 174.900 0.159 0.000 1.072 102 G CA -0.356 44.810 45.100 0.110 0.000 0.787 102 G HN 0.456 nan 8.290 nan 0.000 0.537 103 M N 0.232 119.865 119.600 0.054 0.000 2.272 103 M HA 0.517 4.997 4.480 0.000 0.000 0.240 103 M C -0.136 176.191 176.300 0.045 0.000 0.991 103 M CA 0.251 55.577 55.300 0.042 0.000 1.008 103 M CB 0.876 33.452 32.600 -0.039 0.000 2.221 103 M HN 0.357 nan 8.290 nan 0.000 0.469 104 G N 2.900 111.747 108.800 0.078 0.000 2.249 104 G HA2 0.017 3.977 3.960 0.000 0.000 0.089 104 G HA3 0.017 3.977 3.960 0.000 0.000 0.089 104 G C -0.447 174.495 174.900 0.069 0.000 1.206 104 G CA -0.053 45.086 45.100 0.065 0.000 1.190 104 G HN 0.548 nan 8.290 nan 0.000 0.454 105 I N 2.110 122.714 120.570 0.056 0.000 2.852 105 I HA 0.186 4.356 4.170 0.000 0.000 0.264 105 I C 1.277 177.432 176.117 0.063 0.000 1.179 105 I CA 0.070 61.404 61.300 0.055 0.000 1.480 105 I CB -0.260 37.766 38.000 0.043 0.000 1.111 105 I HN 0.431 nan 8.210 nan 0.000 0.441 106 N N 3.816 122.556 118.700 0.066 0.000 2.412 106 N HA -0.004 4.736 4.740 0.000 0.000 0.258 106 N C -2.213 173.361 175.510 0.106 0.000 1.236 106 N CA -0.996 52.099 53.050 0.075 0.000 0.882 106 N CB 0.683 39.208 38.487 0.063 0.000 1.066 106 N HN -0.029 nan 8.380 nan 0.000 0.465 107 P HA -0.085 nan 4.420 nan 0.000 0.267 107 P C 0.610 178.030 177.300 0.199 0.000 1.200 107 P CA -0.055 63.125 63.100 0.134 0.000 0.772 107 P CB 0.420 32.198 31.700 0.130 0.000 0.855 108 F N 2.488 122.441 119.950 0.005 0.000 2.120 108 F HA -0.231 4.296 4.527 0.000 0.000 0.300 108 F C 1.742 177.745 175.800 0.339 0.000 1.095 108 F CA 1.747 59.781 58.000 0.057 0.000 1.249 108 F CB -0.553 38.272 39.000 -0.293 0.000 0.995 108 F HN 0.088 nan 8.300 nan 0.000 0.480 109 F N 0.239 120.374 119.950 0.308 0.000 2.699 109 F HA -0.041 4.486 4.527 0.000 0.000 0.298 109 F C 1.671 177.530 175.800 0.097 0.000 1.154 109 F CA 0.635 58.756 58.000 0.202 0.000 1.457 109 F CB -0.900 38.216 39.000 0.192 0.000 1.106 109 F HN -0.026 nan 8.300 nan 0.000 0.585 110 D N -0.132 120.419 120.400 0.252 0.000 2.342 110 D HA 0.195 4.835 4.640 0.000 0.000 0.221 110 D C 0.703 177.018 176.300 0.026 0.000 1.101 110 D CA 0.173 54.248 54.000 0.125 0.000 0.837 110 D CB -0.010 40.857 40.800 0.111 0.000 0.938 110 D HN 0.037 nan 8.370 nan 0.000 0.508 111 A N 2.485 125.280 122.820 -0.040 0.000 2.279 111 A HA 0.439 4.759 4.320 0.000 0.000 0.306 111 A C -2.145 175.262 177.584 -0.295 0.000 1.300 111 A CA -1.145 50.754 52.037 -0.230 0.000 0.925 111 A CB 0.346 19.051 19.000 -0.492 0.000 1.152 111 A HN -0.087 nan 8.150 nan 0.000 0.544 112 P HA -0.029 nan 4.420 nan 0.000 0.271 112 P C 0.178 177.352 177.300 -0.211 0.000 1.216 112 P CA -0.033 62.977 63.100 -0.150 0.000 0.776 112 P CB 0.591 32.235 31.700 -0.093 0.000 0.881 113 Y N 3.599 123.739 120.300 -0.266 0.000 2.241 113 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 113 Y C 2.511 178.291 175.900 -0.200 0.000 1.166 113 Y CA 2.181 60.115 58.100 -0.277 0.000 1.203 113 Y CB -1.063 37.281 38.460 -0.193 0.000 0.977 113 Y HN 0.506 nan 8.280 nan 0.000 0.529 114 A N -0.101 122.599 122.820 -0.200 0.000 1.948 114 A HA -0.237 4.083 4.320 0.000 0.000 0.220 114 A C 2.018 179.449 177.584 -0.254 0.000 1.177 114 A CA 2.204 54.116 52.037 -0.208 0.000 0.636 114 A CB -0.733 18.212 19.000 -0.092 0.000 0.815 114 A HN 0.526 nan 8.150 nan 0.000 0.449 115 D N -0.580 119.670 120.400 -0.250 0.000 2.120 115 D HA -0.045 4.595 4.640 0.000 0.000 0.202 115 D C 2.177 178.296 176.300 -0.302 0.000 0.972 115 D CA 1.333 55.202 54.000 -0.218 0.000 0.837 115 D CB -0.487 40.195 40.800 -0.197 0.000 0.989 115 D HN 0.203 nan 8.370 nan 0.000 0.469 116 V N 0.986 120.620 119.914 -0.467 0.000 2.287 116 V HA -0.251 3.869 4.120 0.000 0.000 0.248 116 V C 2.631 178.467 176.094 -0.431 0.000 1.053 116 V CA 1.975 63.981 62.300 -0.489 0.000 1.027 116 V CB -0.704 30.693 31.823 -0.711 0.000 0.646 116 V HN 0.184 nan 8.190 nan 0.000 0.447 117 S N -0.719 114.530 115.700 -0.753 0.000 2.365 117 S HA -0.325 4.145 4.470 0.000 0.000 0.225 117 S C 2.157 176.634 174.600 -0.204 0.000 1.039 117 S CA 2.368 60.201 58.200 -0.612 0.000 1.033 117 S CB -0.334 62.373 63.200 -0.822 0.000 0.887 117 S HN 0.613 nan 8.310 nan 0.000 0.447 118 K N -0.035 120.277 120.400 -0.146 0.000 2.057 118 K HA -0.071 4.250 4.320 0.000 0.000 0.207 118 K C 2.181 178.844 176.600 0.105 0.000 1.049 118 K CA 1.394 57.693 56.287 0.020 0.000 0.931 118 K CB -0.834 31.698 32.500 0.054 0.000 0.714 118 K HN 0.458 nan 8.250 nan 0.000 0.440 119 G N 1.242 110.064 108.800 0.037 0.000 2.418 119 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 119 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 119 G C 1.494 176.450 174.900 0.093 0.000 1.158 119 G CA 0.851 45.981 45.100 0.052 0.000 0.771 119 G HN 0.265 nan 8.290 nan 0.000 0.545 120 I N -0.349 120.261 120.570 0.067 0.000 2.353 120 I HA -0.121 4.049 4.170 0.000 0.000 0.248 120 I C 2.553 178.787 176.117 0.196 0.000 1.119 120 I CA 0.882 62.252 61.300 0.117 0.000 1.417 120 I CB -0.326 37.729 38.000 0.091 0.000 1.078 120 I HN 0.152 nan 8.210 nan 0.000 0.421 121 H N 1.818 120.914 119.070 0.044 0.000 2.265 121 H HA -0.180 4.376 4.556 0.000 0.000 0.295 121 H C 2.191 177.606 175.328 0.145 0.000 1.084 121 H CA 2.078 58.160 56.048 0.058 0.000 1.261 121 H CB -0.300 29.441 29.762 -0.036 0.000 1.360 121 H HN 0.251 nan 8.280 nan 0.000 0.487 122 I N -0.330 120.384 120.570 0.239 0.000 2.286 122 I HA -0.192 3.978 4.170 0.000 0.000 0.245 122 I C 2.420 178.667 176.117 0.216 0.000 1.104 122 I CA 1.277 62.656 61.300 0.133 0.000 1.397 122 I CB -0.174 37.847 38.000 0.035 0.000 1.072 122 I HN 0.143 nan 8.210 nan 0.000 0.417 123 S N 0.152 115.984 115.700 0.221 0.000 2.446 123 S HA 0.138 4.608 4.470 0.000 0.000 0.225 123 S C 1.763 176.492 174.600 0.214 0.000 1.016 123 S CA 0.945 59.278 58.200 0.222 0.000 0.943 123 S CB 0.271 63.566 63.200 0.157 0.000 0.786 123 S HN 0.522 nan 8.310 nan 0.000 0.508 124 A N -0.146 122.801 122.820 0.211 0.000 1.989 124 A HA 0.337 4.657 4.320 0.000 0.000 0.201 124 A C 1.662 179.372 177.584 0.211 0.000 1.720 124 A CA 0.012 52.148 52.037 0.165 0.000 0.956 124 A CB -1.041 18.045 19.000 0.143 0.000 1.094 124 A HN 0.360 nan 8.150 nan 0.000 0.561 125 Y N 2.465 122.844 120.300 0.132 0.000 2.207 125 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 125 Y C 2.723 178.718 175.900 0.159 0.000 1.156 125 Y CA 2.317 60.482 58.100 0.108 0.000 1.182 125 Y CB -0.129 38.347 38.460 0.026 0.000 0.979 125 Y HN 0.404 nan 8.280 nan 0.000 0.521 126 S N -1.129 114.792 115.700 0.369 0.000 2.469 126 S HA -0.287 4.183 4.470 0.000 0.000 0.238 126 S C 1.882 176.609 174.600 0.212 0.000 0.998 126 S CA 1.128 59.512 58.200 0.308 0.000 0.957 126 S CB -1.213 62.206 63.200 0.365 0.000 0.764 126 S HN 0.664 nan 8.310 nan 0.000 0.514 127 Y N 2.227 122.508 120.300 -0.032 0.000 2.242 127 Y HA 0.141 4.692 4.550 0.000 0.000 0.291 127 Y C 2.546 178.368 175.900 -0.130 0.000 1.137 127 Y CA 0.726 58.687 58.100 -0.232 0.000 1.181 127 Y CB -0.823 37.399 38.460 -0.396 0.000 0.989 127 Y HN 0.363 nan 8.280 nan 0.000 0.527 128 A N -0.512 122.237 122.820 -0.119 0.000 1.872 128 A HA -0.130 4.190 4.320 0.000 0.000 0.214 128 A C 2.435 179.864 177.584 -0.258 0.000 1.187 128 A CA 1.839 53.744 52.037 -0.220 0.000 0.614 128 A CB -1.293 17.537 19.000 -0.283 0.000 0.826 128 A HN 0.531 nan 8.150 nan 0.000 0.442 129 S N -0.551 114.973 115.700 -0.294 0.000 2.382 129 S HA -0.200 4.270 4.470 0.000 0.000 0.228 129 S C 2.064 176.615 174.600 -0.082 0.000 1.027 129 S CA 1.713 59.819 58.200 -0.156 0.000 0.991 129 S CB -0.564 62.620 63.200 -0.027 0.000 0.823 129 S HN 0.481 nan 8.310 nan 0.000 0.469 130 M N 1.618 121.175 119.600 -0.072 0.000 2.117 130 M HA 0.002 4.482 4.480 0.000 0.000 0.262 130 M C 2.431 178.644 176.300 -0.145 0.000 1.065 130 M CA 1.573 56.835 55.300 -0.063 0.000 1.114 130 M CB -0.531 32.070 32.600 0.002 0.000 1.361 130 M HN 0.515 nan 8.290 nan 0.000 0.408 131 A N 0.306 122.981 122.820 -0.241 0.000 1.877 131 A HA -0.245 4.075 4.320 0.000 0.000 0.216 131 A C 2.107 179.571 177.584 -0.200 0.000 1.186 131 A CA 2.139 54.017 52.037 -0.264 0.000 0.620 131 A CB -0.814 17.998 19.000 -0.313 0.000 0.822 131 A HN 0.571 nan 8.150 nan 0.000 0.443 132 K N -0.289 120.019 120.400 -0.153 0.000 2.063 132 K HA -0.134 4.186 4.320 0.000 0.000 0.208 132 K C 2.080 178.624 176.600 -0.093 0.000 1.048 132 K CA 1.416 57.638 56.287 -0.108 0.000 0.928 132 K CB -0.334 32.123 32.500 -0.071 0.000 0.713 132 K HN 0.368 nan 8.250 nan 0.000 0.442 133 A N 0.816 123.590 122.820 -0.077 0.000 1.968 133 A HA -0.024 4.296 4.320 0.000 0.000 0.217 133 A C 1.977 179.517 177.584 -0.075 0.000 1.169 133 A CA 1.025 53.031 52.037 -0.052 0.000 0.638 133 A CB -0.228 18.758 19.000 -0.023 0.000 0.812 133 A HN 0.330 nan 8.150 nan 0.000 0.446 134 L N -1.063 120.093 121.223 -0.111 0.000 2.463 134 L HA 0.146 4.486 4.340 0.000 0.000 0.219 134 L C 2.168 178.925 176.870 -0.188 0.000 1.088 134 L CA 0.004 54.771 54.840 -0.122 0.000 0.849 134 L CB -0.246 41.749 42.059 -0.106 0.000 1.012 134 L HN 0.290 nan 8.230 nan 0.000 0.468 135 L N 0.713 121.753 121.223 -0.305 0.000 2.042 135 L HA -0.168 4.172 4.340 0.000 0.000 0.210 135 L C -0.297 176.260 176.870 -0.522 0.000 1.076 135 L CA 1.611 56.106 54.840 -0.575 0.000 0.749 135 L CB -1.374 40.103 42.059 -0.968 0.000 0.893 135 L HN 0.212 nan 8.230 nan 0.000 0.432 136 P HA -0.137 nan 4.420 nan 0.000 0.223 136 P C 0.943 178.252 177.300 0.015 0.000 1.144 136 P CA 1.262 64.362 63.100 0.001 0.000 0.783 136 P CB -0.038 31.681 31.700 0.031 0.000 0.771 137 I N -7.021 113.524 120.570 -0.043 0.000 3.762 137 I HA 0.360 4.530 4.170 0.000 0.000 0.333 137 I C 0.009 176.111 176.117 -0.025 0.000 1.566 137 I CA -0.218 61.072 61.300 -0.017 0.000 1.129 137 I CB -0.208 37.780 38.000 -0.020 0.000 1.218 137 I HN -0.252 nan 8.210 nan 0.000 0.456 138 M N 1.411 120.990 119.600 -0.035 0.000 2.436 138 M HA 0.459 4.939 4.480 0.000 0.000 0.331 138 M C -0.521 175.794 176.300 0.024 0.000 1.135 138 M CA -0.472 54.812 55.300 -0.027 0.000 0.987 138 M CB 1.808 34.363 32.600 -0.074 0.000 1.687 138 M HN 0.108 nan 8.290 nan 0.000 0.445 139 N N 1.979 120.691 118.700 0.020 0.000 2.493 139 N HA 0.469 5.209 4.740 0.000 0.000 0.275 139 N C -2.558 172.975 175.510 0.037 0.000 1.186 139 N CA -1.315 51.753 53.050 0.031 0.000 0.978 139 N CB 0.363 38.858 38.487 0.014 0.000 1.184 139 N HN 0.251 nan 8.380 nan 0.000 0.487 140 P HA 0.098 nan 4.420 nan 0.000 0.269 140 P C 0.715 178.023 177.300 0.013 0.000 1.209 140 P CA 0.579 63.700 63.100 0.035 0.000 0.776 140 P CB 0.404 32.117 31.700 0.022 0.000 0.876 141 G N 1.082 109.888 108.800 0.010 0.000 2.176 141 G HA2 -0.170 3.791 3.960 0.000 0.000 0.253 141 G HA3 -0.170 3.791 3.960 0.000 0.000 0.253 141 G C 0.681 175.578 174.900 -0.005 0.000 0.979 141 G CA -0.138 44.956 45.100 -0.008 0.000 0.641 141 G HN 0.888 nan 8.290 nan 0.000 0.530 142 G N -0.637 108.167 108.800 0.006 0.000 2.683 142 G HA2 0.543 4.503 3.960 0.000 0.000 0.260 142 G HA3 0.543 4.503 3.960 0.000 0.000 0.260 142 G C 0.118 175.021 174.900 0.006 0.000 1.238 142 G CA 0.929 46.031 45.100 0.003 0.000 0.934 142 G HN 1.415 nan 8.290 nan 0.000 0.534 143 S N -1.201 114.503 115.700 0.006 0.000 2.603 143 S HA 0.529 4.999 4.470 0.000 0.000 0.274 143 S C -0.865 173.747 174.600 0.020 0.000 1.168 143 S CA -0.722 57.489 58.200 0.019 0.000 0.963 143 S CB 0.718 63.935 63.200 0.028 0.000 1.078 143 S HN 0.461 nan 8.310 nan 0.000 0.477 144 I N 4.275 124.864 120.570 0.031 0.000 2.378 144 I HA 0.596 4.766 4.170 0.000 0.000 0.291 144 I C -0.813 175.385 176.117 0.135 0.000 0.992 144 I CA -0.900 60.424 61.300 0.040 0.000 1.154 144 I CB 1.968 39.944 38.000 -0.039 0.000 1.315 144 I HN 0.310 nan 8.210 nan 0.000 0.448 145 V N 4.453 124.470 119.914 0.171 0.000 2.656 145 V HA 0.791 4.911 4.120 0.000 0.000 0.307 145 V C 0.223 176.489 176.094 0.287 0.000 1.051 145 V CA -0.484 61.932 62.300 0.193 0.000 0.893 145 V CB 1.956 33.850 31.823 0.117 0.000 0.999 145 V HN 0.906 nan 8.190 nan 0.000 0.426 146 G N 3.356 112.274 108.800 0.196 0.000 2.533 146 G HA2 0.696 4.656 3.960 0.000 0.000 0.304 146 G HA3 0.696 4.656 3.960 0.000 0.000 0.304 146 G C -1.032 173.896 174.900 0.047 0.000 1.263 146 G CA -0.863 44.325 45.100 0.147 0.000 0.964 146 G HN 0.368 nan 8.290 nan 0.000 0.479 147 M N 1.512 121.180 119.600 0.113 0.000 2.209 147 M HA 0.421 4.901 4.480 0.000 0.000 0.355 147 M C -0.914 175.420 176.300 0.055 0.000 1.171 147 M CA -0.843 54.508 55.300 0.085 0.000 1.069 147 M CB 1.194 33.871 32.600 0.129 0.000 1.622 147 M HN 0.635 nan 8.290 nan 0.000 0.459 148 D N 1.685 122.105 120.400 0.034 0.000 2.547 148 D HA 0.595 5.235 4.640 0.000 0.000 0.231 148 D C -2.022 174.370 176.300 0.153 0.000 1.099 148 D CA -0.339 53.692 54.000 0.051 0.000 0.901 148 D CB 1.803 42.562 40.800 -0.069 0.000 1.478 148 D HN 0.334 nan 8.370 nan 0.000 0.471 149 F N 1.919 121.880 119.950 0.019 0.000 2.553 149 F HA 0.264 4.791 4.527 0.000 0.000 0.335 149 F C -0.568 175.265 175.800 0.055 0.000 1.148 149 F CA -1.158 56.838 58.000 -0.007 0.000 0.963 149 F CB 1.204 40.167 39.000 -0.061 0.000 1.217 149 F HN 0.213 nan 8.300 nan 0.000 0.441 150 D N 8.085 128.285 120.400 -0.333 0.000 2.854 150 D HA -0.037 4.603 4.640 0.000 0.000 0.243 150 D C -1.873 174.341 176.300 -0.143 0.000 1.243 150 D CA -0.395 53.499 54.000 -0.176 0.000 0.883 150 D CB 0.867 41.593 40.800 -0.124 0.000 1.145 150 D HN 0.326 nan 8.370 nan 0.000 0.555 151 P HA 0.050 nan 4.420 nan 0.000 0.269 151 P C 0.715 178.035 177.300 0.034 0.000 1.478 151 P CA -0.106 63.039 63.100 0.074 0.000 1.045 151 P CB 0.145 31.924 31.700 0.132 0.000 1.512 152 S N -0.179 115.527 115.700 0.010 0.000 2.442 152 S HA -0.031 4.439 4.470 0.000 0.000 0.236 152 S C 0.972 175.562 174.600 -0.018 0.000 1.007 152 S CA 0.294 58.495 58.200 0.002 0.000 0.965 152 S CB -0.495 62.707 63.200 0.003 0.000 0.773 152 S HN 0.165 nan 8.310 nan 0.000 0.504 153 R N 0.247 120.730 120.500 -0.027 0.000 2.686 153 R HA 0.715 5.056 4.340 0.000 0.000 0.283 153 R C -0.700 175.585 176.300 -0.025 0.000 0.978 153 R CA -0.366 55.710 56.100 -0.041 0.000 0.897 153 R CB 1.923 32.186 30.300 -0.062 0.000 1.192 153 R HN 0.238 nan 8.270 nan 0.000 0.457 154 A N 3.526 126.317 122.820 -0.048 0.000 2.366 154 A HA 0.626 4.946 4.320 0.000 0.000 0.249 154 A C 0.138 177.710 177.584 -0.019 0.000 1.084 154 A CA -0.204 51.801 52.037 -0.053 0.000 0.794 154 A CB 0.407 19.323 19.000 -0.139 0.000 1.034 154 A HN 0.810 nan 8.150 nan 0.000 0.491 155 M N 0.224 119.836 119.600 0.020 0.000 2.644 155 M HA 0.633 5.113 4.480 0.000 0.000 0.273 155 M C -3.010 173.326 176.300 0.060 0.000 1.253 155 M CA -1.833 53.500 55.300 0.056 0.000 0.852 155 M CB 1.772 34.451 32.600 0.132 0.000 1.708 155 M HN 0.397 nan 8.290 nan 0.000 0.471 156 P HA 0.372 nan 4.420 nan 0.000 0.274 156 P C 0.380 177.746 177.300 0.110 0.000 1.231 156 P CA 0.842 63.977 63.100 0.057 0.000 0.790 156 P CB 1.328 33.056 31.700 0.046 0.000 0.951 157 A N 1.237 124.118 122.820 0.102 0.000 2.066 157 A HA -0.368 3.952 4.320 0.000 0.000 0.231 157 A C 1.748 179.451 177.584 0.199 0.000 0.465 157 A CA 1.782 53.898 52.037 0.132 0.000 1.110 157 A CB -3.070 16.000 19.000 0.116 0.000 1.434 157 A HN 0.552 nan 8.150 nan 0.000 0.706 158 Y N 1.665 122.007 120.300 0.071 0.000 2.241 158 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 158 Y C 1.646 177.606 175.900 0.100 0.000 1.166 158 Y CA 2.020 60.173 58.100 0.087 0.000 1.203 158 Y CB -0.332 38.215 38.460 0.144 0.000 0.977 158 Y HN 0.734 nan 8.280 nan 0.000 0.529 159 N N -1.487 117.290 118.700 0.130 0.000 1.238 159 N HA -0.389 4.351 4.740 0.000 0.000 0.139 159 N C 0.968 176.470 175.510 -0.013 0.000 0.512 159 N CA 2.284 55.389 53.050 0.092 0.000 1.011 159 N CB -1.802 36.823 38.487 0.230 0.000 1.386 159 N HN 0.502 nan 8.380 nan 0.000 0.471 160 W N 0.379 121.727 121.300 0.080 0.000 2.525 160 W HA 0.134 4.794 4.660 0.000 0.000 0.259 160 W C 2.516 178.945 176.519 -0.150 0.000 1.253 160 W CA 0.545 57.879 57.345 -0.020 0.000 1.262 160 W CB -0.299 29.085 29.460 -0.127 0.000 1.122 160 W HN 0.381 nan 8.180 nan 0.000 0.607 161 M N 0.038 119.514 119.600 -0.207 0.000 2.319 161 M HA -0.082 4.398 4.480 0.000 0.000 0.265 161 M C 1.823 177.800 176.300 -0.538 0.000 1.068 161 M CA 1.782 56.792 55.300 -0.482 0.000 1.118 161 M CB -0.820 31.227 32.600 -0.920 0.000 1.395 161 M HN -0.205 nan 8.290 nan 0.000 0.435 162 T N -0.627 113.641 114.554 -0.477 0.000 2.777 162 T HA -0.081 4.269 4.350 0.000 0.000 0.266 162 T C 1.844 176.575 174.700 0.051 0.000 1.040 162 T CA 1.662 63.760 62.100 -0.002 0.000 1.141 162 T CB -0.590 68.367 68.868 0.149 0.000 0.868 162 T HN 0.225 nan 8.240 nan 0.000 0.444 163 V N 1.860 121.795 119.914 0.035 0.000 2.407 163 V HA -0.163 3.957 4.120 0.000 0.000 0.248 163 V C 2.929 179.102 176.094 0.132 0.000 1.055 163 V CA 1.641 64.004 62.300 0.104 0.000 1.049 163 V CB -1.233 30.707 31.823 0.195 0.000 0.662 163 V HN 0.546 nan 8.190 nan 0.000 0.455 164 A N -0.556 122.332 122.820 0.113 0.000 1.930 164 A HA -0.164 4.156 4.320 0.000 0.000 0.217 164 A C 2.272 179.915 177.584 0.099 0.000 1.175 164 A CA 1.424 53.525 52.037 0.108 0.000 0.627 164 A CB -0.341 18.704 19.000 0.076 0.000 0.815 164 A HN 0.388 nan 8.150 nan 0.000 0.443 165 K N 0.217 120.679 120.400 0.104 0.000 2.155 165 K HA 0.015 4.335 4.320 0.000 0.000 0.203 165 K C 2.212 178.865 176.600 0.088 0.000 1.052 165 K CA 1.242 57.602 56.287 0.121 0.000 0.948 165 K CB -0.551 32.083 32.500 0.223 0.000 0.728 165 K HN 0.433 nan 8.250 nan 0.000 0.448 166 S N 1.133 116.890 115.700 0.094 0.000 2.382 166 S HA -0.113 4.357 4.470 0.000 0.000 0.228 166 S C 2.056 176.702 174.600 0.077 0.000 1.027 166 S CA 1.199 59.446 58.200 0.078 0.000 0.991 166 S CB -0.127 63.120 63.200 0.079 0.000 0.823 166 S HN 0.431 nan 8.310 nan 0.000 0.469 167 A N 1.494 124.369 122.820 0.092 0.000 1.898 167 A HA 0.016 4.336 4.320 0.000 0.000 0.216 167 A C 2.086 179.713 177.584 0.072 0.000 1.181 167 A CA 1.009 53.104 52.037 0.098 0.000 0.620 167 A CB -0.769 18.303 19.000 0.120 0.000 0.819 167 A HN 0.452 nan 8.150 nan 0.000 0.442 168 L N -0.215 121.034 121.223 0.043 0.000 2.012 168 L HA -0.242 4.098 4.340 0.000 0.000 0.210 168 L C 2.543 179.367 176.870 -0.076 0.000 1.073 168 L CA 2.343 57.161 54.840 -0.036 0.000 0.748 168 L CB -0.604 41.415 42.059 -0.067 0.000 0.891 168 L HN 0.551 nan 8.230 nan 0.000 0.431 169 E N -1.036 119.140 120.200 -0.040 0.000 2.118 169 E HA -0.236 4.114 4.350 0.000 0.000 0.195 169 E C 2.222 178.827 176.600 0.008 0.000 0.992 169 E CA 1.433 57.807 56.400 -0.044 0.000 0.804 169 E CB -0.070 29.622 29.700 -0.014 0.000 0.741 169 E HN 0.373 nan 8.360 nan 0.000 0.458 170 S N 0.048 115.787 115.700 0.066 0.000 2.371 170 S HA -0.094 4.376 4.470 0.000 0.000 0.224 170 S C 2.105 176.846 174.600 0.235 0.000 1.029 170 S CA 0.523 58.814 58.200 0.151 0.000 0.978 170 S CB 0.020 63.322 63.200 0.170 0.000 0.833 170 S HN 0.052 nan 8.310 nan 0.000 0.466 171 V N 2.605 122.615 119.914 0.160 0.000 2.343 171 V HA -0.170 3.950 4.120 0.000 0.000 0.247 171 V C 2.352 178.567 176.094 0.203 0.000 1.051 171 V CA 2.123 64.536 62.300 0.188 0.000 1.036 171 V CB -1.023 30.871 31.823 0.118 0.000 0.654 171 V HN 0.598 nan 8.190 nan 0.000 0.451 172 N N 0.570 119.307 118.700 0.060 0.000 2.104 172 N HA -0.216 4.525 4.740 0.000 0.000 0.190 172 N C 1.952 177.512 175.510 0.083 0.000 1.024 172 N CA 1.743 54.820 53.050 0.044 0.000 0.853 172 N CB -0.240 38.143 38.487 -0.172 0.000 1.008 172 N HN 0.383 nan 8.380 nan 0.000 0.424 173 R N -1.339 119.179 120.500 0.030 0.000 2.127 173 R HA -0.096 4.244 4.340 0.000 0.000 0.238 173 R C 1.741 177.946 176.300 -0.158 0.000 1.134 173 R CA 1.353 57.406 56.100 -0.079 0.000 0.975 173 R CB -0.390 29.819 30.300 -0.152 0.000 0.865 173 R HN 0.321 nan 8.270 nan 0.000 0.447 174 F N -0.405 119.569 119.950 0.041 0.000 2.234 174 F HA -0.089 4.438 4.527 0.000 0.000 0.296 174 F C 2.304 178.131 175.800 0.044 0.000 1.089 174 F CA 0.679 58.703 58.000 0.039 0.000 1.343 174 F CB -0.273 38.747 39.000 0.033 0.000 1.040 174 F HN -0.251 nan 8.300 nan 0.000 0.498 175 V N -0.084 119.963 119.914 0.222 0.000 2.490 175 V HA -0.309 3.811 4.120 0.000 0.000 0.250 175 V C 2.535 178.687 176.094 0.097 0.000 1.061 175 V CA 1.667 64.052 62.300 0.141 0.000 1.064 175 V CB -1.230 30.695 31.823 0.170 0.000 0.670 175 V HN 0.350 nan 8.190 nan 0.000 0.461 176 A N 0.188 123.059 122.820 0.085 0.000 1.902 176 A HA -0.245 4.075 4.320 0.000 0.000 0.217 176 A C 2.362 179.968 177.584 0.036 0.000 1.181 176 A CA 1.917 53.983 52.037 0.047 0.000 0.623 176 A CB -0.459 18.549 19.000 0.014 0.000 0.818 176 A HN 0.536 nan 8.150 nan 0.000 0.443 177 R N -0.518 119.996 120.500 0.023 0.000 2.081 177 R HA -0.101 4.239 4.340 0.000 0.000 0.235 177 R C 2.093 178.438 176.300 0.075 0.000 1.131 177 R CA 1.374 57.492 56.100 0.029 0.000 0.960 177 R CB -0.281 30.029 30.300 0.017 0.000 0.856 177 R HN 0.473 nan 8.270 nan 0.000 0.436 178 E N 0.799 121.062 120.200 0.104 0.000 2.047 178 E HA -0.125 4.225 4.350 0.000 0.000 0.191 178 E C 2.080 178.792 176.600 0.186 0.000 0.987 178 E CA 1.414 57.895 56.400 0.136 0.000 0.799 178 E CB -0.372 29.398 29.700 0.115 0.000 0.752 178 E HN 0.338 nan 8.360 nan 0.000 0.449 179 A N 1.226 124.118 122.820 0.120 0.000 1.940 179 A HA -0.099 4.221 4.320 0.000 0.000 0.219 179 A C 2.490 180.178 177.584 0.172 0.000 1.176 179 A CA 1.911 54.019 52.037 0.119 0.000 0.631 179 A CB -1.146 17.875 19.000 0.035 0.000 0.814 179 A HN 0.338 nan 8.150 nan 0.000 0.446 180 G N -0.154 108.713 108.800 0.111 0.000 2.462 180 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 180 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 180 G C 1.578 176.524 174.900 0.077 0.000 1.121 180 G CA 1.129 46.275 45.100 0.078 0.000 0.758 180 G HN 0.631 nan 8.290 nan 0.000 0.559 181 K N -0.747 119.709 120.400 0.093 0.000 2.209 181 K HA -0.061 4.259 4.320 0.000 0.000 0.204 181 K C 1.489 178.013 176.600 -0.126 0.000 1.048 181 K CA 0.911 57.178 56.287 -0.034 0.000 0.940 181 K CB -0.142 32.302 32.500 -0.092 0.000 0.729 181 K HN 0.496 nan 8.250 nan 0.000 0.451 182 Y N -0.262 120.036 120.300 -0.005 0.000 2.457 182 Y HA 0.201 4.751 4.550 0.000 0.000 0.263 182 Y C 1.263 177.158 175.900 -0.009 0.000 1.164 182 Y CA 0.061 58.157 58.100 -0.007 0.000 1.274 182 Y CB 0.640 39.095 38.460 -0.009 0.000 1.097 182 Y HN 0.171 nan 8.280 nan 0.000 0.523 183 G N 0.588 109.457 108.800 0.115 0.000 2.176 183 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 183 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 183 G C -0.359 174.580 174.900 0.064 0.000 1.024 183 G CA 0.290 45.428 45.100 0.064 0.000 0.755 183 G HN 0.150 nan 8.290 nan 0.000 0.507 184 V N -0.062 119.903 119.914 0.086 0.000 2.513 184 V HA 0.654 4.774 4.120 0.000 0.000 0.299 184 V C 0.745 176.862 176.094 0.039 0.000 1.035 184 V CA -0.975 61.355 62.300 0.050 0.000 0.889 184 V CB 1.701 33.542 31.823 0.030 0.000 0.988 184 V HN 0.414 nan 8.190 nan 0.000 0.440 185 R N 1.886 122.403 120.500 0.028 0.000 2.500 185 R HA 0.656 4.996 4.340 0.000 0.000 0.277 185 R C -0.211 176.114 176.300 0.043 0.000 1.026 185 R CA -0.103 56.016 56.100 0.033 0.000 1.058 185 R CB 1.372 31.689 30.300 0.028 0.000 1.078 185 R HN 0.704 nan 8.270 nan 0.000 0.509 186 S N 1.291 117.026 115.700 0.059 0.000 2.672 186 S HA 0.546 5.016 4.470 0.000 0.000 0.291 186 S C -1.372 173.284 174.600 0.094 0.000 1.145 186 S CA -0.765 57.499 58.200 0.108 0.000 1.013 186 S CB 0.399 63.681 63.200 0.137 0.000 1.017 186 S HN 0.688 nan 8.310 nan 0.000 0.487 187 N N 2.182 120.940 118.700 0.097 0.000 2.647 187 N HA 0.695 5.435 4.740 0.000 0.000 0.266 187 N C -2.035 173.465 175.510 -0.017 0.000 1.373 187 N CA -0.756 52.308 53.050 0.023 0.000 0.807 187 N CB 0.934 39.430 38.487 0.014 0.000 1.513 187 N HN 0.361 nan 8.380 nan 0.000 0.505 188 L N 0.675 121.841 121.223 -0.095 0.000 2.333 188 L HA 0.628 4.968 4.340 0.000 0.000 0.269 188 L C -1.034 175.751 176.870 -0.141 0.000 1.010 188 L CA -0.915 53.840 54.840 -0.142 0.000 0.818 188 L CB 2.048 43.978 42.059 -0.214 0.000 1.306 188 L HN 0.350 nan 8.230 nan 0.000 0.430 189 V N 2.375 122.225 119.914 -0.106 0.000 2.334 189 V HA 0.627 4.748 4.120 0.000 0.000 0.281 189 V C 0.110 176.123 176.094 -0.136 0.000 1.016 189 V CA -0.872 61.362 62.300 -0.110 0.000 0.832 189 V CB 1.372 33.186 31.823 -0.014 0.000 0.999 189 V HN 0.839 nan 8.190 nan 0.000 0.439 190 A N 4.808 127.453 122.820 -0.292 0.000 2.415 190 A HA 0.781 5.101 4.320 0.000 0.000 0.309 190 A C 0.567 178.090 177.584 -0.102 0.000 1.356 190 A CA 0.023 51.912 52.037 -0.247 0.000 0.998 190 A CB 0.112 18.788 19.000 -0.540 0.000 1.145 190 A HN 1.121 nan 8.150 nan 0.000 0.545 191 A N 2.499 125.337 122.820 0.029 0.000 2.279 191 A HA 0.747 5.067 4.320 0.000 0.000 0.303 191 A C 0.867 178.456 177.584 0.007 0.000 1.108 191 A CA 0.097 52.170 52.037 0.060 0.000 0.830 191 A CB 0.387 19.478 19.000 0.151 0.000 1.106 191 A HN 1.350 nan 8.150 nan 0.000 0.493 192 G N -0.062 108.529 108.800 -0.348 0.000 2.616 192 G HA2 0.502 4.462 3.960 0.000 0.000 0.268 192 G HA3 0.502 4.462 3.960 0.000 0.000 0.268 192 G C -2.757 171.997 174.900 -0.244 0.000 1.213 192 G CA -1.297 43.299 45.100 -0.841 0.000 0.926 192 G HN 0.519 nan 8.290 nan 0.000 0.523 193 P HA 0.159 nan 4.420 nan 0.000 0.264 193 P C -0.547 176.833 177.300 0.134 0.000 1.193 193 P CA 0.191 63.135 63.100 -0.261 0.000 0.763 193 P CB 0.606 32.055 31.700 -0.418 0.000 0.810 194 I N 3.575 124.138 120.570 -0.012 0.000 2.499 194 I HA 0.229 4.399 4.170 0.000 0.000 0.288 194 I C 0.788 176.876 176.117 -0.049 0.000 1.048 194 I CA -0.736 60.566 61.300 0.004 0.000 1.062 194 I CB 1.975 39.993 38.000 0.030 0.000 1.238 194 I HN 0.229 nan 8.210 nan 0.000 0.426 195 R N 3.653 124.122 120.500 -0.052 0.000 4.113 195 R HA 0.101 4.441 4.340 0.000 0.000 0.179 195 R C 0.436 176.719 176.300 -0.028 0.000 1.781 195 R CA -0.089 55.984 56.100 -0.045 0.000 1.402 195 R CB -0.508 29.765 30.300 -0.044 0.000 1.375 195 R HN 0.677 nan 8.270 nan 0.000 0.786 196 T N -2.111 112.432 114.554 -0.019 0.000 2.849 196 T HA 0.080 4.430 4.350 0.000 0.000 0.284 196 T C 1.323 176.021 174.700 -0.002 0.000 1.004 196 T CA -0.925 61.178 62.100 0.006 0.000 1.021 196 T CB 1.117 69.999 68.868 0.023 0.000 1.013 196 T HN 0.206 nan 8.240 nan 0.000 0.527 197 L N 1.747 122.971 121.223 0.003 0.000 2.043 197 L HA 0.006 4.346 4.340 0.000 0.000 0.212 197 L C 2.796 179.673 176.870 0.010 0.000 1.075 197 L CA 2.442 57.283 54.840 0.001 0.000 0.752 197 L CB -1.443 40.616 42.059 0.000 0.000 0.891 197 L HN 0.967 nan 8.230 nan 0.000 0.432 198 A N -0.922 121.910 122.820 0.021 0.000 1.865 198 A HA -0.276 4.044 4.320 0.000 0.000 0.217 198 A C 2.352 179.943 177.584 0.011 0.000 1.191 198 A CA 2.231 54.287 52.037 0.032 0.000 0.623 198 A CB -0.754 18.276 19.000 0.051 0.000 0.826 198 A HN 0.539 nan 8.150 nan 0.000 0.444 199 M N 0.185 119.778 119.600 -0.011 0.000 2.086 199 M HA -0.119 4.361 4.480 0.000 0.000 0.261 199 M C 2.114 178.395 176.300 -0.031 0.000 1.067 199 M CA 2.440 57.714 55.300 -0.043 0.000 1.116 199 M CB -0.990 31.560 32.600 -0.083 0.000 1.348 199 M HN 0.376 nan 8.290 nan 0.000 0.407 200 S N 1.080 116.767 115.700 -0.022 0.000 2.383 200 S HA -0.071 4.399 4.470 0.000 0.000 0.229 200 S C 1.974 176.571 174.600 -0.004 0.000 1.030 200 S CA 1.327 59.519 58.200 -0.015 0.000 1.002 200 S CB -0.556 62.636 63.200 -0.013 0.000 0.829 200 S HN 0.690 nan 8.310 nan 0.000 0.467 201 A N 0.559 123.381 122.820 0.003 0.000 2.121 201 A HA 0.055 4.376 4.320 0.000 0.000 0.218 201 A C 1.883 179.474 177.584 0.013 0.000 1.154 201 A CA 0.862 52.906 52.037 0.011 0.000 0.679 201 A CB -0.487 18.526 19.000 0.020 0.000 0.795 201 A HN 0.521 nan 8.150 nan 0.000 0.458 202 I N -2.029 118.546 120.570 0.008 0.000 2.499 202 I HA -0.059 4.111 4.170 0.000 0.000 0.243 202 I C 2.337 178.461 176.117 0.011 0.000 1.085 202 I CA 0.739 62.046 61.300 0.012 0.000 1.422 202 I CB -0.480 37.527 38.000 0.011 0.000 1.165 202 I HN 0.172 nan 8.210 nan 0.000 0.440 203 V N 1.516 121.429 119.914 -0.002 0.000 2.231 203 V HA -0.240 3.880 4.120 0.000 0.000 0.248 203 V C 2.217 178.317 176.094 0.010 0.000 1.054 203 V CA 2.695 64.996 62.300 0.001 0.000 1.015 203 V CB -0.911 30.904 31.823 -0.014 0.000 0.638 203 V HN 0.525 nan 8.190 nan 0.000 0.444 204 G N -1.147 107.657 108.800 0.006 0.000 2.511 204 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 204 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 204 G C 1.301 176.209 174.900 0.013 0.000 1.133 204 G CA 0.550 45.656 45.100 0.010 0.000 0.792 204 G HN 0.820 nan 8.290 nan 0.000 0.539 205 G N 0.549 109.357 108.800 0.013 0.000 3.295 205 G HA2 0.343 4.303 3.960 0.000 0.000 0.231 205 G HA3 0.343 4.303 3.960 0.000 0.000 0.231 205 G C 1.163 176.075 174.900 0.020 0.000 1.277 205 G CA 0.584 45.694 45.100 0.016 0.000 1.013 205 G HN 0.483 nan 8.290 nan 0.000 0.509 206 A N -0.369 122.464 122.820 0.022 0.000 2.261 206 A HA 0.460 4.780 4.320 0.000 0.000 0.208 206 A C 1.610 179.209 177.584 0.024 0.000 1.223 206 A CA 0.257 52.310 52.037 0.026 0.000 0.833 206 A CB -0.153 18.864 19.000 0.029 0.000 0.830 206 A HN 0.448 nan 8.150 nan 0.000 0.483 207 L N -2.170 119.066 121.223 0.021 0.000 5.154 207 L HA -0.330 4.010 4.340 0.000 0.000 0.053 207 L C 1.865 178.747 176.870 0.019 0.000 3.137 207 L CA 2.132 56.984 54.840 0.019 0.000 1.466 207 L CB -1.735 40.336 42.059 0.021 0.000 2.980 207 L HN 0.380 nan 8.230 nan 0.000 0.938 208 G N 0.002 108.814 108.800 0.020 0.000 3.135 208 G HA2 0.106 4.066 3.960 0.000 0.000 0.208 208 G HA3 0.106 4.066 3.960 0.000 0.000 0.208 208 G C 0.484 175.396 174.900 0.020 0.000 1.212 208 G CA 0.719 45.831 45.100 0.019 0.000 0.928 208 G HN 0.614 nan 8.290 nan 0.000 0.500 209 E N -0.300 119.913 120.200 0.021 0.000 2.805 209 E HA -0.212 4.138 4.350 0.000 0.000 0.266 209 E C 1.441 178.055 176.600 0.024 0.000 1.092 209 E CA 1.080 57.493 56.400 0.022 0.000 0.781 209 E CB -0.868 28.844 29.700 0.020 0.000 1.379 209 E HN 0.672 nan 8.360 nan 0.000 0.433 210 E N -0.136 120.080 120.200 0.026 0.000 2.026 210 E HA -0.215 4.135 4.350 0.000 0.000 0.206 210 E C 1.872 178.489 176.600 0.029 0.000 1.028 210 E CA 1.987 58.404 56.400 0.027 0.000 0.845 210 E CB -0.355 29.363 29.700 0.030 0.000 0.772 210 E HN 0.444 nan 8.360 nan 0.000 0.462 211 A N 0.632 123.472 122.820 0.033 0.000 2.220 211 A HA 0.267 4.587 4.320 0.000 0.000 0.211 211 A C 2.290 179.896 177.584 0.038 0.000 1.176 211 A CA 0.886 52.945 52.037 0.037 0.000 0.834 211 A CB -0.325 18.701 19.000 0.044 0.000 0.868 211 A HN 0.300 nan 8.150 nan 0.000 0.488 212 G N 0.469 109.289 108.800 0.034 0.000 2.550 212 G HA2 -0.159 3.801 3.960 0.000 0.000 0.222 212 G HA3 -0.159 3.801 3.960 0.000 0.000 0.222 212 G C 1.614 176.534 174.900 0.033 0.000 1.113 212 G CA 1.597 46.716 45.100 0.032 0.000 0.748 212 G HN 0.731 nan 8.290 nan 0.000 0.585 213 A N 0.128 122.967 122.820 0.032 0.000 1.841 213 A HA -0.040 4.280 4.320 0.000 0.000 0.214 213 A C 2.295 179.902 177.584 0.038 0.000 1.195 213 A CA 1.872 53.928 52.037 0.032 0.000 0.611 213 A CB -0.582 18.434 19.000 0.027 0.000 0.835 213 A HN 0.404 nan 8.150 nan 0.000 0.443 214 Q N -0.488 119.335 119.800 0.038 0.000 2.133 214 Q HA -0.215 4.126 4.340 0.000 0.000 0.208 214 Q C 2.000 178.036 176.000 0.061 0.000 0.991 214 Q CA 1.946 57.776 55.803 0.044 0.000 0.867 214 Q CB -0.457 28.306 28.738 0.041 0.000 0.911 214 Q HN 0.793 nan 8.270 nan 0.000 0.417 215 I N 0.446 121.052 120.570 0.060 0.000 2.315 215 I HA -0.310 3.860 4.170 0.000 0.000 0.248 215 I C 2.660 178.822 176.117 0.075 0.000 1.117 215 I CA 1.401 62.742 61.300 0.069 0.000 1.404 215 I CB -0.512 37.518 38.000 0.051 0.000 1.071 215 I HN 0.315 nan 8.210 nan 0.000 0.419 216 Q N 1.203 121.040 119.800 0.061 0.000 2.119 216 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 216 Q C 2.243 178.292 176.000 0.083 0.000 0.972 216 Q CA 1.525 57.367 55.803 0.064 0.000 0.847 216 Q CB -0.416 28.351 28.738 0.048 0.000 0.903 216 Q HN 0.398 nan 8.270 nan 0.000 0.433 217 L N 0.503 121.771 121.223 0.076 0.000 2.072 217 L HA -0.028 4.313 4.340 0.000 0.000 0.205 217 L C 2.242 179.179 176.870 0.112 0.000 1.079 217 L CA 1.289 56.175 54.840 0.076 0.000 0.752 217 L CB -0.487 41.604 42.059 0.053 0.000 0.906 217 L HN 0.393 nan 8.230 nan 0.000 0.436 218 L N -0.435 120.868 121.223 0.134 0.000 1.989 218 L HA -0.273 4.067 4.340 0.000 0.000 0.211 218 L C 2.614 179.698 176.870 0.356 0.000 1.071 218 L CA 2.112 57.080 54.840 0.214 0.000 0.749 218 L CB -0.344 41.843 42.059 0.213 0.000 0.890 218 L HN 0.526 nan 8.230 nan 0.000 0.431 219 E N -0.732 119.634 120.200 0.277 0.000 2.106 219 E HA -0.272 4.078 4.350 0.000 0.000 0.192 219 E C 1.776 178.578 176.600 0.337 0.000 0.984 219 E CA 1.252 57.838 56.400 0.310 0.000 0.806 219 E CB -0.415 29.368 29.700 0.138 0.000 0.750 219 E HN 0.528 nan 8.360 nan 0.000 0.458 220 E N 0.773 121.104 120.200 0.219 0.000 2.209 220 E HA -0.132 4.218 4.350 0.000 0.000 0.196 220 E C 2.114 178.826 176.600 0.187 0.000 0.993 220 E CA 0.835 57.342 56.400 0.178 0.000 0.819 220 E CB -0.245 29.522 29.700 0.111 0.000 0.745 220 E HN 0.539 nan 8.360 nan 0.000 0.477 221 G N 0.720 109.633 108.800 0.188 0.000 2.422 221 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 221 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 221 G C 1.124 176.050 174.900 0.044 0.000 1.146 221 G CA 0.204 45.346 45.100 0.070 0.000 0.769 221 G HN 0.278 nan 8.290 nan 0.000 0.547 222 W N 0.900 122.226 121.300 0.043 0.000 2.333 222 W HA -0.115 4.545 4.660 0.000 0.000 0.316 222 W C 2.258 178.841 176.519 0.107 0.000 1.215 222 W CA 1.759 59.118 57.345 0.023 0.000 1.278 222 W CB -0.453 29.000 29.460 -0.011 0.000 1.154 222 W HN 0.310 nan 8.180 nan 0.000 0.486 223 D N -0.399 120.243 120.400 0.404 0.000 2.144 223 D HA -0.187 4.453 4.640 0.000 0.000 0.199 223 D C 2.086 178.483 176.300 0.161 0.000 0.984 223 D CA 1.560 55.743 54.000 0.305 0.000 0.834 223 D CB -0.153 40.797 40.800 0.250 0.000 0.955 223 D HN 0.172 nan 8.370 nan 0.000 0.465 224 Q N -0.516 119.349 119.800 0.109 0.000 2.079 224 Q HA -0.054 4.287 4.340 0.000 0.000 0.200 224 Q C 2.364 178.365 176.000 0.003 0.000 0.974 224 Q CA 1.021 56.850 55.803 0.044 0.000 0.840 224 Q CB 0.049 28.801 28.738 0.024 0.000 0.898 224 Q HN 0.266 nan 8.270 nan 0.000 0.430 225 R N 0.399 120.874 120.500 -0.043 0.000 2.093 225 R HA 0.109 4.450 4.340 0.000 0.000 0.224 225 R C 0.650 176.912 176.300 -0.063 0.000 1.101 225 R CA 0.472 56.510 56.100 -0.103 0.000 0.979 225 R CB -0.130 30.029 30.300 -0.235 0.000 0.877 225 R HN 0.056 nan 8.270 nan 0.000 0.441 226 A N 2.633 125.455 122.820 0.004 0.000 2.515 226 A HA 0.127 4.447 4.320 0.000 0.000 0.263 226 A C -1.715 175.905 177.584 0.060 0.000 1.096 226 A CA -1.014 51.061 52.037 0.063 0.000 0.769 226 A CB 0.214 19.335 19.000 0.203 0.000 1.040 226 A HN 0.005 nan 8.150 nan 0.000 0.505 227 P HA -0.158 nan 4.420 nan 0.000 0.218 227 P C 0.879 178.209 177.300 0.051 0.000 1.148 227 P CA 1.314 64.429 63.100 0.026 0.000 0.822 227 P CB -0.005 31.699 31.700 0.007 0.000 0.784 228 I N -6.077 114.543 120.570 0.082 0.000 3.889 228 I HA 0.503 4.674 4.170 0.000 0.000 0.332 228 I C 0.592 176.784 176.117 0.125 0.000 1.493 228 I CA -0.469 60.886 61.300 0.092 0.000 1.158 228 I CB -0.459 37.598 38.000 0.096 0.000 1.117 228 I HN -0.078 nan 8.210 nan 0.000 0.411 229 G N 1.359 110.248 108.800 0.148 0.000 2.846 229 G HA2 -0.282 3.678 3.960 0.000 0.000 0.660 229 G HA3 -0.282 3.678 3.960 0.000 0.000 0.660 229 G C -1.232 173.870 174.900 0.336 0.000 1.464 229 G CA -0.117 45.096 45.100 0.189 0.000 0.891 229 G HN 0.587 nan 8.290 nan 0.000 0.552 230 W N 1.709 123.066 121.300 0.094 0.000 3.211 230 W HA 0.534 5.194 4.660 0.000 0.000 0.335 230 W C -1.115 175.448 176.519 0.073 0.000 1.113 230 W CA -0.868 56.544 57.345 0.112 0.000 1.235 230 W CB 1.998 31.582 29.460 0.208 0.000 1.365 230 W HN 0.686 nan 8.180 nan 0.000 0.476 231 N N 5.370 123.604 118.700 -0.776 0.000 2.558 231 N HA 0.222 4.962 4.740 0.000 0.000 0.242 231 N C 0.733 175.748 175.510 -0.825 0.000 0.979 231 N CA -0.138 52.559 53.050 -0.588 0.000 0.931 231 N CB 0.865 39.126 38.487 -0.377 0.000 1.122 231 N HN 0.509 nan 8.380 nan 0.000 0.508 232 M N 1.606 120.896 119.600 -0.516 0.000 2.539 232 M HA -0.084 4.396 4.480 0.000 0.000 0.261 232 M C 1.066 177.228 176.300 -0.229 0.000 1.069 232 M CA 1.261 56.394 55.300 -0.280 0.000 1.081 232 M CB 0.074 32.651 32.600 -0.039 0.000 1.412 232 M HN 0.366 nan 8.290 nan 0.000 0.482 233 K N -0.401 119.855 120.400 -0.239 0.000 2.404 233 K HA 0.018 4.339 4.320 0.000 0.000 0.194 233 K C -0.162 176.310 176.600 -0.213 0.000 1.023 233 K CA 0.192 56.373 56.287 -0.176 0.000 1.094 233 K CB 0.250 32.675 32.500 -0.125 0.000 0.841 233 K HN 0.064 nan 8.250 nan 0.000 0.523 234 D N -0.012 120.204 120.400 -0.306 0.000 2.454 234 D HA 0.237 4.877 4.640 0.000 0.000 0.247 234 D C 0.070 176.161 176.300 -0.348 0.000 1.129 234 D CA -0.361 53.454 54.000 -0.308 0.000 0.877 234 D CB 1.483 42.118 40.800 -0.275 0.000 1.082 234 D HN 0.044 nan 8.370 nan 0.000 0.537 235 A N 2.724 125.311 122.820 -0.387 0.000 2.208 235 A HA 0.019 4.339 4.320 0.000 0.000 0.209 235 A C 1.914 179.373 177.584 -0.207 0.000 1.161 235 A CA 0.659 52.508 52.037 -0.313 0.000 0.782 235 A CB -0.192 18.558 19.000 -0.418 0.000 0.816 235 A HN 0.567 nan 8.150 nan 0.000 0.477 236 T N 1.454 115.879 114.554 -0.214 0.000 2.684 236 T HA -0.103 4.247 4.350 0.000 0.000 0.267 236 T C -0.239 174.453 174.700 -0.012 0.000 1.036 236 T CA 2.046 64.105 62.100 -0.069 0.000 1.148 236 T CB -1.077 67.762 68.868 -0.048 0.000 0.863 236 T HN 0.396 nan 8.240 nan 0.000 0.436 237 P HA -0.062 nan 4.420 nan 0.000 0.218 237 P C 1.768 179.129 177.300 0.101 0.000 1.148 237 P CA 0.586 63.711 63.100 0.042 0.000 0.822 237 P CB -0.210 31.515 31.700 0.041 0.000 0.784 238 V N -1.124 118.859 119.914 0.115 0.000 2.591 238 V HA -0.028 4.092 4.120 0.000 0.000 0.249 238 V C 2.029 178.187 176.094 0.107 0.000 1.053 238 V CA 1.860 64.248 62.300 0.147 0.000 1.068 238 V CB -1.324 30.615 31.823 0.194 0.000 0.689 238 V HN 0.043 nan 8.190 nan 0.000 0.462 239 A N 0.381 123.256 122.820 0.091 0.000 1.902 239 A HA -0.184 4.136 4.320 0.000 0.000 0.217 239 A C 2.256 179.889 177.584 0.081 0.000 1.181 239 A CA 2.078 54.173 52.037 0.098 0.000 0.623 239 A CB -0.577 18.496 19.000 0.121 0.000 0.818 239 A HN 0.626 nan 8.150 nan 0.000 0.443 240 K N -0.865 119.577 120.400 0.071 0.000 2.097 240 K HA -0.086 4.234 4.320 0.000 0.000 0.206 240 K C 2.038 178.680 176.600 0.070 0.000 1.049 240 K CA 1.673 57.997 56.287 0.063 0.000 0.933 240 K CB -0.336 32.195 32.500 0.052 0.000 0.717 240 K HN 0.482 nan 8.250 nan 0.000 0.442 241 T N 0.963 115.565 114.554 0.080 0.000 2.777 241 T HA -0.095 4.256 4.350 0.000 0.000 0.266 241 T C 2.011 176.756 174.700 0.075 0.000 1.040 241 T CA 1.079 63.227 62.100 0.081 0.000 1.141 241 T CB -0.140 68.781 68.868 0.090 0.000 0.868 241 T HN -0.057 nan 8.240 nan 0.000 0.444 242 V N 0.949 120.908 119.914 0.076 0.000 2.407 242 V HA -0.195 3.925 4.120 0.000 0.000 0.248 242 V C 2.773 178.910 176.094 0.072 0.000 1.055 242 V CA 1.315 63.659 62.300 0.073 0.000 1.049 242 V CB -0.764 31.107 31.823 0.079 0.000 0.662 242 V HN 0.599 nan 8.190 nan 0.000 0.455 243 C N 0.167 119.510 119.300 0.072 0.000 2.435 243 C HA 0.021 4.481 4.460 0.000 0.000 0.279 243 C C 3.045 178.088 174.990 0.088 0.000 1.321 243 C CA 0.474 59.535 59.018 0.071 0.000 1.752 243 C CB -1.324 26.454 27.740 0.064 0.000 1.959 243 C HN 0.627 nan 8.230 nan 0.000 0.500 244 A N 0.351 123.226 122.820 0.091 0.000 1.933 244 A HA -0.093 4.227 4.320 0.000 0.000 0.218 244 A C 2.072 179.727 177.584 0.119 0.000 1.175 244 A CA 1.394 53.499 52.037 0.114 0.000 0.628 244 A CB -0.501 18.558 19.000 0.097 0.000 0.814 244 A HN 0.619 nan 8.150 nan 0.000 0.444 245 L N -0.864 120.413 121.223 0.090 0.000 2.240 245 L HA -0.007 4.333 4.340 0.000 0.000 0.211 245 L C 2.202 179.114 176.870 0.069 0.000 1.106 245 L CA 0.420 55.306 54.840 0.077 0.000 0.793 245 L CB -0.236 41.860 42.059 0.062 0.000 0.927 245 L HN 0.352 nan 8.230 nan 0.000 0.446 246 L N -0.900 120.366 121.223 0.071 0.000 2.313 246 L HA -0.030 4.310 4.340 0.000 0.000 0.214 246 L C 1.840 178.744 176.870 0.058 0.000 1.119 246 L CA 0.067 54.942 54.840 0.058 0.000 0.809 246 L CB -0.295 41.797 42.059 0.055 0.000 0.933 246 L HN 0.324 nan 8.230 nan 0.000 0.449 247 S N -1.283 114.471 115.700 0.089 0.000 2.632 247 S HA 0.056 4.526 4.470 0.000 0.000 0.267 247 S C 0.528 175.144 174.600 0.026 0.000 1.193 247 S CA -0.508 57.754 58.200 0.102 0.000 1.003 247 S CB 0.622 63.969 63.200 0.246 0.000 1.073 247 S HN 0.111 nan 8.310 nan 0.000 0.553 248 D N -0.825 119.518 120.400 -0.095 0.000 2.463 248 D HA 0.170 4.810 4.640 0.000 0.000 0.224 248 D C -0.205 175.830 176.300 -0.443 0.000 1.174 248 D CA 0.163 54.002 54.000 -0.269 0.000 0.829 248 D CB -0.137 40.446 40.800 -0.363 0.000 0.993 248 D HN 0.638 nan 8.370 nan 0.000 0.497 249 W N 0.160 121.472 121.300 0.019 0.000 3.278 249 W HA 0.174 4.834 4.660 0.000 0.000 0.308 249 W C 0.469 177.001 176.519 0.021 0.000 1.253 249 W CA -0.161 57.196 57.345 0.020 0.000 1.759 249 W CB 0.815 30.287 29.460 0.021 0.000 1.093 249 W HN -0.149 nan 8.180 nan 0.000 0.648 250 L N 2.245 123.555 121.223 0.144 0.000 2.783 250 L HA 0.227 4.567 4.340 0.000 0.000 0.265 250 L C -1.490 175.406 176.870 0.043 0.000 1.398 250 L CA -1.154 53.747 54.840 0.102 0.000 0.802 250 L CB 0.077 42.197 42.059 0.103 0.000 1.126 250 L HN -0.148 nan 8.230 nan 0.000 0.529 251 P HA -0.039 nan 4.420 nan 0.000 0.225 251 P C 0.837 178.134 177.300 -0.003 0.000 1.156 251 P CA 0.678 63.765 63.100 -0.022 0.000 0.787 251 P CB 0.769 32.430 31.700 -0.065 0.000 0.802 252 A N -0.025 122.802 122.820 0.012 0.000 2.545 252 A HA 0.319 4.640 4.320 0.000 0.000 0.277 252 A C 0.609 178.205 177.584 0.020 0.000 1.301 252 A CA 0.001 52.046 52.037 0.013 0.000 0.935 252 A CB -0.673 18.336 19.000 0.015 0.000 1.093 252 A HN 0.272 nan 8.150 nan 0.000 0.519 253 T N -1.596 112.973 114.554 0.025 0.000 2.786 253 T HA 0.691 5.041 4.350 0.000 0.000 0.283 253 T C -0.495 174.218 174.700 0.022 0.000 0.992 253 T CA -0.347 61.769 62.100 0.026 0.000 0.954 253 T CB 1.485 70.375 68.868 0.037 0.000 0.934 253 T HN 0.040 nan 8.240 nan 0.000 0.440 254 T N 1.097 115.661 114.554 0.016 0.000 2.853 254 T HA 0.654 5.004 4.350 0.000 0.000 0.311 254 T C 0.916 175.619 174.700 0.005 0.000 1.307 254 T CA -0.120 61.990 62.100 0.016 0.000 1.019 254 T CB 1.244 70.123 68.868 0.017 0.000 1.264 254 T HN 1.553 nan 8.240 nan 0.000 0.497 255 G N 1.368 110.173 108.800 0.007 0.000 2.187 255 G HA2 -0.202 3.758 3.960 0.000 0.000 0.261 255 G HA3 -0.202 3.758 3.960 0.000 0.000 0.261 255 G C -0.157 174.730 174.900 -0.021 0.000 1.000 255 G CA 0.618 45.711 45.100 -0.011 0.000 0.718 255 G HN 0.779 nan 8.290 nan 0.000 0.519 256 D N -0.780 119.611 120.400 -0.015 0.000 2.506 256 D HA 0.743 5.383 4.640 0.000 0.000 0.254 256 D C 0.384 176.646 176.300 -0.062 0.000 1.089 256 D CA -0.513 53.475 54.000 -0.021 0.000 1.050 256 D CB 1.228 42.029 40.800 0.002 0.000 1.221 256 D HN 0.134 nan 8.370 nan 0.000 0.589 257 I N 1.708 122.229 120.570 -0.082 0.000 2.478 257 I HA 0.263 4.433 4.170 0.000 0.000 0.287 257 I C -0.602 175.346 176.117 -0.283 0.000 1.042 257 I CA -0.683 60.474 61.300 -0.237 0.000 1.067 257 I CB 2.049 39.842 38.000 -0.345 0.000 1.233 257 I HN 0.107 nan 8.210 nan 0.000 0.431 258 I N 6.207 126.600 120.570 -0.295 0.000 2.354 258 I HA 0.268 4.438 4.170 0.000 0.000 0.292 258 I C -0.712 175.207 176.117 -0.331 0.000 0.989 258 I CA -0.676 60.526 61.300 -0.164 0.000 1.188 258 I CB 1.113 39.090 38.000 -0.037 0.000 1.342 258 I HN 0.396 nan 8.210 nan 0.000 0.457 259 Y N 4.358 124.619 120.300 -0.065 0.000 2.383 259 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 259 Y C 0.750 176.642 175.900 -0.013 0.000 0.986 259 Y CA -0.693 57.333 58.100 -0.124 0.000 1.175 259 Y CB 1.130 39.381 38.460 -0.347 0.000 1.152 259 Y HN 0.631 nan 8.280 nan 0.000 0.511 260 A N 3.223 126.088 122.820 0.075 0.000 2.937 260 A HA 0.368 4.688 4.320 0.000 0.000 0.338 260 A C -0.109 177.503 177.584 0.046 0.000 1.273 260 A CA -0.506 51.614 52.037 0.139 0.000 0.937 260 A CB -0.451 18.646 19.000 0.161 0.000 1.133 260 A HN 0.759 nan 8.150 nan 0.000 0.491 261 D N 0.178 120.564 120.400 -0.024 0.000 2.636 261 D HA 0.214 4.855 4.640 0.000 0.000 0.270 261 D C 0.862 177.080 176.300 -0.137 0.000 1.430 261 D CA 0.437 54.175 54.000 -0.438 0.000 0.796 261 D CB -0.461 40.265 40.800 -0.124 0.000 1.117 261 D HN 1.036 nan 8.370 nan 0.000 0.480 262 G N 0.334 109.268 108.800 0.224 0.000 2.155 262 G HA2 -0.128 3.832 3.960 0.000 0.000 0.257 262 G HA3 -0.128 3.832 3.960 0.000 0.000 0.257 262 G C 1.261 176.258 174.900 0.161 0.000 0.983 262 G CA 0.671 45.959 45.100 0.313 0.000 0.676 262 G HN 1.470 nan 8.290 nan 0.000 0.528 263 G N -1.188 107.686 108.800 0.124 0.000 2.159 263 G HA2 0.088 4.048 3.960 0.000 0.000 0.256 263 G HA3 0.088 4.048 3.960 0.000 0.000 0.256 263 G C 1.705 176.584 174.900 -0.035 0.000 0.977 263 G CA 1.288 46.424 45.100 0.060 0.000 0.652 263 G HN 2.077 nan 8.290 nan 0.000 0.531 264 A N 0.781 123.575 122.820 -0.044 0.000 1.917 264 A HA -0.148 4.173 4.320 0.000 0.000 0.219 264 A C 1.992 179.405 177.584 -0.284 0.000 1.182 264 A CA 2.364 54.268 52.037 -0.222 0.000 0.633 264 A CB -0.795 17.935 19.000 -0.449 0.000 0.819 264 A HN 1.511 nan 8.150 nan 0.000 0.448 265 H N 0.050 118.933 119.070 -0.312 0.000 2.567 265 H HA -0.022 4.534 4.556 0.000 0.000 0.276 265 H C 1.289 176.435 175.328 -0.304 0.000 1.016 265 H CA 1.725 57.570 56.048 -0.338 0.000 1.186 265 H CB -0.817 28.736 29.762 -0.347 0.000 1.351 265 H HN 0.505 nan 8.280 nan 0.000 0.605 266 T N -2.239 111.917 114.554 -0.663 0.000 3.069 266 T HA 0.162 4.512 4.350 0.000 0.000 0.252 266 T C 0.374 174.882 174.700 -0.319 0.000 1.053 266 T CA -0.466 61.292 62.100 -0.569 0.000 0.964 266 T CB 0.414 68.997 68.868 -0.475 0.000 1.005 266 T HN 0.151 nan 8.240 nan 0.000 0.532 267 Q N 0.239 119.873 119.800 -0.276 0.000 2.394 267 Q HA 0.495 4.835 4.340 0.000 0.000 0.273 267 Q C 0.045 175.923 176.000 -0.204 0.000 1.089 267 Q CA -0.753 54.928 55.803 -0.203 0.000 0.812 267 Q CB 2.411 31.050 28.738 -0.165 0.000 1.353 267 Q HN 0.088 nan 8.270 nan 0.000 0.438 268 L N 1.811 122.937 121.223 -0.161 0.000 2.307 268 L HA 0.127 4.467 4.340 0.000 0.000 0.211 268 L C 0.140 176.926 176.870 -0.141 0.000 1.099 268 L CA 1.142 55.893 54.840 -0.150 0.000 0.816 268 L CB 0.313 42.302 42.059 -0.117 0.000 0.952 268 L HN 0.629 nan 8.230 nan 0.000 0.455 269 L N 0.000 121.150 121.223 -0.122 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 269 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502