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 2ieb_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHAIGFMPQT 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 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N 0.565 109.387 108.800 0.037 0.000 3.251 3 G HA2 0.331 4.293 3.960 0.002 0.000 0.680 3 G HA3 0.331 4.293 3.960 0.002 0.000 0.680 3 G C 0.574 175.515 174.900 0.068 0.000 1.129 3 G CA 0.288 45.413 45.100 0.041 0.000 0.994 3 G HN 1.710 nan 8.290 nan 0.000 0.450 4 L N 2.025 123.290 121.223 0.070 0.000 2.081 4 L HA 0.071 4.412 4.340 0.002 0.000 0.212 4 L C 1.974 178.926 176.870 0.135 0.000 1.080 4 L CA 1.937 56.848 54.840 0.118 0.000 0.754 4 L CB -0.070 42.045 42.059 0.094 0.000 0.893 4 L HN 0.570 nan 8.230 nan 0.000 0.433 5 L N -0.255 121.018 121.223 0.084 0.000 3.017 5 L HA 0.262 4.603 4.340 0.002 0.000 0.255 5 L C -0.225 176.672 176.870 0.045 0.000 1.247 5 L CA -0.337 54.542 54.840 0.064 0.000 1.038 5 L CB -1.014 41.073 42.059 0.047 0.000 1.380 5 L HN 0.174 nan 8.230 nan 0.000 0.548 6 D N 0.817 121.247 120.400 0.051 0.000 2.451 6 D HA 0.302 4.943 4.640 0.002 0.000 0.254 6 D C 1.491 177.807 176.300 0.026 0.000 1.204 6 D CA 1.396 55.418 54.000 0.036 0.000 0.896 6 D CB 0.507 41.332 40.800 0.042 0.000 1.136 6 D HN 0.454 nan 8.370 nan 0.000 0.499 7 G N 3.421 112.231 108.800 0.017 0.000 2.143 7 G HA2 -0.294 3.667 3.960 0.002 0.000 0.248 7 G HA3 -0.294 3.667 3.960 0.002 0.000 0.248 7 G C 0.231 175.135 174.900 0.008 0.000 0.991 7 G CA 0.282 45.388 45.100 0.010 0.000 0.689 7 G HN 0.576 nan 8.290 nan 0.000 0.522 8 K N 0.205 120.611 120.400 0.010 0.000 2.143 8 K HA 0.483 4.804 4.320 0.002 0.000 0.272 8 K C 0.525 177.126 176.600 0.001 0.000 1.001 8 K CA -0.589 55.702 56.287 0.007 0.000 0.915 8 K CB 1.041 33.549 32.500 0.013 0.000 1.047 8 K HN 0.224 nan 8.250 nan 0.000 0.458 9 R N 2.753 123.252 120.500 -0.002 0.000 2.265 9 R HA 0.439 4.780 4.340 0.002 0.000 0.319 9 R C -0.321 175.974 176.300 -0.008 0.000 1.006 9 R CA -0.342 55.754 56.100 -0.007 0.000 0.880 9 R CB 0.603 30.898 30.300 -0.009 0.000 1.077 9 R HN 0.468 nan 8.270 nan 0.000 0.454 10 I N 3.885 124.449 120.570 -0.009 0.000 2.499 10 I HA 0.199 4.370 4.170 0.002 0.000 0.288 10 I C -0.836 175.273 176.117 -0.013 0.000 1.048 10 I CA -1.085 60.210 61.300 -0.008 0.000 1.062 10 I CB 2.041 40.040 38.000 -0.001 0.000 1.238 10 I HN 0.278 nan 8.210 nan 0.000 0.426 11 L N 8.231 129.446 121.223 -0.013 0.000 2.292 11 L HA 0.602 4.943 4.340 0.002 0.000 0.284 11 L C -0.851 176.016 176.870 -0.006 0.000 1.065 11 L CA -0.208 54.624 54.840 -0.014 0.000 0.806 11 L CB 1.481 43.529 42.059 -0.018 0.000 1.175 11 L HN 0.333 nan 8.230 nan 0.000 0.431 12 V N 4.946 124.855 119.914 -0.009 0.000 2.483 12 V HA 0.466 4.587 4.120 0.002 0.000 0.297 12 V C 0.240 176.332 176.094 -0.003 0.000 1.027 12 V CA -0.520 61.778 62.300 -0.002 0.000 0.855 12 V CB 1.757 33.570 31.823 -0.016 0.000 0.995 12 V HN 0.976 nan 8.190 nan 0.000 0.424 13 S N 2.717 118.416 115.700 -0.002 0.000 2.730 13 S HA 0.815 5.286 4.470 0.002 0.000 0.284 13 S C 1.016 175.613 174.600 -0.006 0.000 1.153 13 S CA 0.157 58.347 58.200 -0.017 0.000 0.995 13 S CB 1.600 64.760 63.200 -0.067 0.000 1.058 13 S HN 2.229 nan 8.310 nan 0.000 0.552 14 G N -0.228 108.574 108.800 0.004 0.000 2.157 14 G HA2 -0.208 3.753 3.960 0.002 0.000 0.248 14 G HA3 -0.208 3.753 3.960 0.002 0.000 0.248 14 G C -0.052 174.893 174.900 0.075 0.000 0.979 14 G CA -0.022 45.094 45.100 0.027 0.000 0.650 14 G HN 0.799 nan 8.290 nan 0.000 0.529 15 I N 0.450 121.068 120.570 0.080 0.000 2.517 15 I HA 0.311 4.482 4.170 0.002 0.000 0.285 15 I C 1.377 177.558 176.117 0.107 0.000 1.106 15 I CA -0.096 61.275 61.300 0.118 0.000 1.402 15 I CB 0.941 39.023 38.000 0.137 0.000 1.399 15 I HN 0.114 nan 8.210 nan 0.000 0.535 16 I N 4.315 124.948 120.570 0.106 0.000 4.578 16 I HA 0.065 4.236 4.170 0.002 0.000 0.312 16 I C 0.790 176.935 176.117 0.048 0.000 1.224 16 I CA 0.814 62.161 61.300 0.079 0.000 1.318 16 I CB 0.680 38.736 38.000 0.094 0.000 1.388 16 I HN 0.700 nan 8.210 nan 0.000 0.461 17 T N -2.404 112.172 114.554 0.036 0.000 2.831 17 T HA 0.329 4.680 4.350 0.002 0.000 0.287 17 T C 0.354 174.968 174.700 -0.144 0.000 1.070 17 T CA 0.109 62.187 62.100 -0.037 0.000 1.010 17 T CB 1.227 70.077 68.868 -0.031 0.000 1.264 17 T HN 0.130 nan 8.240 nan 0.000 0.532 18 D N -0.010 120.187 120.400 -0.339 0.000 2.363 18 D HA -0.016 4.625 4.640 0.002 0.000 0.226 18 D C 1.650 177.643 176.300 -0.510 0.000 1.020 18 D CA 0.780 54.267 54.000 -0.855 0.000 0.892 18 D CB -0.362 39.912 40.800 -0.877 0.000 0.900 18 D HN 0.525 nan 8.370 nan 0.000 0.531 19 S N -1.425 114.191 115.700 -0.139 0.000 2.540 19 S HA 0.155 4.626 4.470 0.002 0.000 0.218 19 S C 0.708 175.412 174.600 0.172 0.000 0.977 19 S CA -0.655 57.596 58.200 0.083 0.000 0.918 19 S CB -0.257 62.969 63.200 0.042 0.000 0.806 19 S HN 0.007 nan 8.310 nan 0.000 0.496 20 S N 2.011 117.793 115.700 0.137 0.000 2.563 20 S HA 0.201 4.672 4.470 0.002 0.000 0.294 20 S C 1.346 176.123 174.600 0.296 0.000 1.279 20 S CA -0.248 58.065 58.200 0.189 0.000 1.069 20 S CB 0.078 63.383 63.200 0.174 0.000 0.828 20 S HN 0.433 nan 8.310 nan 0.000 0.497 21 I N 2.727 123.442 120.570 0.241 0.000 2.194 21 I HA -0.315 3.857 4.170 0.002 0.000 0.246 21 I C 2.503 178.760 176.117 0.233 0.000 1.093 21 I CA 1.682 63.131 61.300 0.248 0.000 1.355 21 I CB -0.501 37.599 38.000 0.166 0.000 1.046 21 I HN 0.800 nan 8.210 nan 0.000 0.413 22 A N 0.277 123.200 122.820 0.172 0.000 1.978 22 A HA -0.264 4.058 4.320 0.002 0.000 0.220 22 A C 2.227 179.862 177.584 0.085 0.000 1.170 22 A CA 1.488 53.594 52.037 0.114 0.000 0.636 22 A CB -0.979 18.072 19.000 0.085 0.000 0.810 22 A HN 0.474 nan 8.150 nan 0.000 0.448 23 F N 0.495 120.434 119.950 -0.018 0.000 2.102 23 F HA -0.227 4.302 4.527 0.002 0.000 0.298 23 F C 2.534 178.207 175.800 -0.212 0.000 1.105 23 F CA 2.258 60.175 58.000 -0.138 0.000 1.239 23 F CB -0.315 38.552 39.000 -0.221 0.000 0.991 23 F HN 0.400 nan 8.300 nan 0.000 0.474 24 H N -0.079 119.136 119.070 0.241 0.000 2.389 24 H HA -0.096 4.461 4.556 0.002 0.000 0.299 24 H C 2.530 177.866 175.328 0.014 0.000 1.081 24 H CA 1.937 58.064 56.048 0.131 0.000 1.345 24 H CB -0.532 29.317 29.762 0.145 0.000 1.393 24 H HN 0.342 nan 8.280 nan 0.000 0.520 25 I N 0.879 121.513 120.570 0.107 0.000 2.179 25 I HA -0.253 3.918 4.170 0.002 0.000 0.242 25 I C 2.874 178.975 176.117 -0.026 0.000 1.088 25 I CA 1.019 62.351 61.300 0.054 0.000 1.357 25 I CB -0.305 37.732 38.000 0.062 0.000 1.051 25 I HN 0.159 nan 8.210 nan 0.000 0.409 26 A N 0.772 123.529 122.820 -0.105 0.000 1.883 26 A HA -0.272 4.049 4.320 0.002 0.000 0.217 26 A C 2.445 179.899 177.584 -0.216 0.000 1.186 26 A CA 2.034 53.964 52.037 -0.177 0.000 0.624 26 A CB -0.712 18.127 19.000 -0.268 0.000 0.822 26 A HN 0.395 nan 8.150 nan 0.000 0.444 27 R N -0.426 119.887 120.500 -0.310 0.000 2.073 27 R HA -0.100 4.242 4.340 0.002 0.000 0.234 27 R C 1.905 178.152 176.300 -0.088 0.000 1.134 27 R CA 1.930 57.887 56.100 -0.238 0.000 0.952 27 R CB -0.487 29.667 30.300 -0.244 0.000 0.850 27 R HN 0.273 nan 8.270 nan 0.000 0.433 28 V N 1.246 121.140 119.914 -0.033 0.000 2.407 28 V HA -0.197 3.924 4.120 0.002 0.000 0.248 28 V C 2.520 178.612 176.094 -0.003 0.000 1.055 28 V CA 1.829 64.133 62.300 0.006 0.000 1.049 28 V CB -0.627 31.221 31.823 0.041 0.000 0.662 28 V HN 0.576 nan 8.190 nan 0.000 0.455 29 A N -0.865 121.945 122.820 -0.017 0.000 1.877 29 A HA -0.273 4.048 4.320 0.002 0.000 0.216 29 A C 2.183 179.755 177.584 -0.019 0.000 1.186 29 A CA 1.849 53.880 52.037 -0.010 0.000 0.620 29 A CB -0.473 18.518 19.000 -0.015 0.000 0.822 29 A HN 0.595 nan 8.150 nan 0.000 0.443 30 Q N -0.491 119.282 119.800 -0.044 0.000 2.061 30 Q HA -0.226 4.116 4.340 0.002 0.000 0.204 30 Q C 1.916 177.902 176.000 -0.024 0.000 0.984 30 Q CA 1.779 57.557 55.803 -0.042 0.000 0.846 30 Q CB -0.236 28.460 28.738 -0.070 0.000 0.902 30 Q HN 0.780 nan 8.270 nan 0.000 0.421 31 E N 0.144 120.332 120.200 -0.020 0.000 2.265 31 E HA -0.165 4.186 4.350 0.002 0.000 0.196 31 E C 1.459 178.061 176.600 0.003 0.000 0.996 31 E CA 0.596 56.992 56.400 -0.006 0.000 0.832 31 E CB 0.162 29.863 29.700 0.001 0.000 0.756 31 E HN 0.220 nan 8.360 nan 0.000 0.491 32 Q N -0.842 118.962 119.800 0.006 0.000 2.280 32 Q HA 0.131 4.472 4.340 0.002 0.000 0.201 32 Q C 0.990 177.003 176.000 0.021 0.000 0.890 32 Q CA 0.593 56.407 55.803 0.018 0.000 0.947 32 Q CB 1.361 30.116 28.738 0.028 0.000 1.081 32 Q HN 0.402 nan 8.270 nan 0.000 0.502 33 G N 0.048 108.854 108.800 0.010 0.000 2.176 33 G HA2 -0.242 3.720 3.960 0.002 0.000 0.232 33 G HA3 -0.242 3.720 3.960 0.002 0.000 0.232 33 G C 0.376 175.281 174.900 0.007 0.000 0.986 33 G CA -0.005 45.102 45.100 0.011 0.000 0.643 33 G HN 0.560 nan 8.290 nan 0.000 0.522 34 A N -0.023 122.799 122.820 0.004 0.000 2.407 34 A HA 0.670 4.992 4.320 0.002 0.000 0.248 34 A C 0.417 177.995 177.584 -0.011 0.000 1.082 34 A CA 0.305 52.342 52.037 -0.000 0.000 0.785 34 A CB 0.304 19.304 19.000 0.000 0.000 1.020 34 A HN 0.531 nan 8.150 nan 0.000 0.489 35 Q N 1.146 120.940 119.800 -0.010 0.000 2.314 35 Q HA 0.564 4.906 4.340 0.002 0.000 0.259 35 Q C -1.037 174.951 176.000 -0.020 0.000 0.951 35 Q CA -0.111 55.683 55.803 -0.015 0.000 0.909 35 Q CB 1.627 30.359 28.738 -0.011 0.000 1.236 35 Q HN 0.648 nan 8.270 nan 0.000 0.444 36 L N 2.036 123.243 121.223 -0.028 0.000 2.344 36 L HA 0.674 5.015 4.340 0.002 0.000 0.272 36 L C -0.386 176.466 176.870 -0.029 0.000 1.035 36 L CA -1.220 53.600 54.840 -0.032 0.000 0.807 36 L CB 1.506 43.537 42.059 -0.048 0.000 1.237 36 L HN 0.314 nan 8.230 nan 0.000 0.442 37 V N 3.105 123.004 119.914 -0.026 0.000 2.604 37 V HA 0.496 4.618 4.120 0.002 0.000 0.305 37 V C -0.073 176.006 176.094 -0.025 0.000 1.043 37 V CA -0.503 61.782 62.300 -0.025 0.000 0.888 37 V CB 2.160 33.970 31.823 -0.022 0.000 0.995 37 V HN 0.495 nan 8.190 nan 0.000 0.429 38 L N 3.230 124.438 121.223 -0.025 0.000 2.330 38 L HA 0.629 4.970 4.340 0.002 0.000 0.271 38 L C 1.193 178.055 176.870 -0.013 0.000 1.013 38 L CA -0.376 54.452 54.840 -0.020 0.000 0.816 38 L CB 2.161 44.208 42.059 -0.021 0.000 1.287 38 L HN 0.867 nan 8.230 nan 0.000 0.435 39 T N -2.092 112.459 114.554 -0.004 0.000 3.252 39 T HA 0.445 4.797 4.350 0.002 0.000 0.233 39 T C 0.798 175.510 174.700 0.020 0.000 0.975 39 T CA 0.357 62.458 62.100 0.001 0.000 1.318 39 T CB -0.036 68.832 68.868 0.001 0.000 1.014 39 T HN 1.046 nan 8.240 nan 0.000 0.418 40 G N 1.448 110.276 108.800 0.047 0.000 3.153 40 G HA2 -0.033 3.928 3.960 0.002 0.000 0.686 40 G HA3 -0.033 3.928 3.960 0.002 0.000 0.686 40 G C -0.317 174.663 174.900 0.133 0.000 0.995 40 G CA -0.090 45.055 45.100 0.074 0.000 0.783 40 G HN 0.631 nan 8.290 nan 0.000 0.551 41 F N 2.087 122.028 119.950 -0.015 0.000 2.204 41 F HA 0.351 4.879 4.527 0.001 0.000 0.276 41 F C 1.719 177.519 175.800 -0.000 0.000 1.085 41 F CA 2.046 60.040 58.000 -0.009 0.000 1.160 41 F CB 0.022 39.004 39.000 -0.031 0.000 1.091 41 F HN 0.542 nan 8.300 nan 0.000 0.522 42 D N -1.050 118.949 120.400 -0.669 0.000 2.461 42 D HA 0.157 4.799 4.640 0.002 0.000 0.266 42 D C 0.334 176.416 176.300 -0.363 0.000 1.085 42 D CA 0.177 53.705 54.000 -0.787 0.000 0.887 42 D CB 0.396 40.300 40.800 -1.492 0.000 1.309 42 D HN 0.192 nan 8.370 nan 0.000 0.498 43 R N 1.313 121.653 120.500 -0.267 0.000 3.559 43 R HA 0.256 4.598 4.340 0.002 0.000 0.273 43 R C 0.635 176.882 176.300 -0.089 0.000 1.423 43 R CA -0.308 55.702 56.100 -0.150 0.000 1.581 43 R CB 0.744 30.969 30.300 -0.125 0.000 1.338 43 R HN 0.138 nan 8.270 nan 0.000 0.667 44 L N 0.615 121.789 121.223 -0.081 0.000 2.141 44 L HA -0.067 4.275 4.340 0.002 0.000 0.209 44 L C 2.214 179.064 176.870 -0.034 0.000 1.094 44 L CA 1.597 56.407 54.840 -0.049 0.000 0.763 44 L CB -0.609 41.420 42.059 -0.050 0.000 0.908 44 L HN 0.445 nan 8.230 nan 0.000 0.437 45 R N -0.240 120.237 120.500 -0.038 0.000 2.070 45 R HA -0.205 4.136 4.340 0.002 0.000 0.233 45 R C 2.242 178.529 176.300 -0.020 0.000 1.137 45 R CA 1.368 57.452 56.100 -0.027 0.000 0.945 45 R CB -0.499 29.784 30.300 -0.029 0.000 0.845 45 R HN 0.169 nan 8.270 nan 0.000 0.430 46 L N 1.205 122.412 121.223 -0.026 0.000 1.990 46 L HA -0.205 4.136 4.340 0.002 0.000 0.213 46 L C 1.934 178.802 176.870 -0.004 0.000 1.072 46 L CA 1.863 56.692 54.840 -0.019 0.000 0.755 46 L CB -0.381 41.661 42.059 -0.027 0.000 0.889 46 L HN 0.183 nan 8.230 nan 0.000 0.432 47 I N -0.979 119.591 120.570 -0.001 0.000 2.315 47 I HA -0.233 3.938 4.170 0.002 0.000 0.248 47 I C 2.582 178.718 176.117 0.032 0.000 1.117 47 I CA 0.912 62.227 61.300 0.024 0.000 1.404 47 I CB -0.564 37.450 38.000 0.024 0.000 1.071 47 I HN 0.426 nan 8.210 nan 0.000 0.419 48 Q N 1.081 120.888 119.800 0.012 0.000 2.061 48 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 48 Q C 2.333 178.346 176.000 0.022 0.000 0.984 48 Q CA 1.612 57.423 55.803 0.012 0.000 0.846 48 Q CB -0.392 28.345 28.738 -0.001 0.000 0.902 48 Q HN 0.368 nan 8.270 nan 0.000 0.421 49 R N 0.204 120.713 120.500 0.015 0.000 2.081 49 R HA -0.121 4.220 4.340 0.002 0.000 0.235 49 R C 2.146 178.466 176.300 0.034 0.000 1.131 49 R CA 0.987 57.097 56.100 0.016 0.000 0.960 49 R CB -0.271 30.030 30.300 0.002 0.000 0.856 49 R HN 0.244 nan 8.270 nan 0.000 0.436 50 I N 1.111 121.707 120.570 0.042 0.000 2.142 50 I HA -0.238 3.933 4.170 0.002 0.000 0.240 50 I C 2.460 178.703 176.117 0.210 0.000 1.078 50 I CA 2.134 63.477 61.300 0.072 0.000 1.343 50 I CB -1.788 36.246 38.000 0.057 0.000 1.046 50 I HN 0.293 nan 8.210 nan 0.000 0.405 51 T N -2.282 112.377 114.554 0.174 0.000 3.035 51 T HA -0.090 4.262 4.350 0.002 0.000 0.268 51 T C 1.408 176.163 174.700 0.092 0.000 1.109 51 T CA 0.696 62.890 62.100 0.157 0.000 1.119 51 T CB -0.359 68.544 68.868 0.057 0.000 0.900 51 T HN 0.164 nan 8.240 nan 0.000 0.503 52 D N 1.418 121.864 120.400 0.076 0.000 2.271 52 D HA -0.076 4.566 4.640 0.002 0.000 0.207 52 D C 2.055 178.394 176.300 0.064 0.000 0.983 52 D CA 0.812 54.841 54.000 0.049 0.000 0.878 52 D CB -0.183 40.638 40.800 0.035 0.000 0.920 52 D HN 0.244 nan 8.370 nan 0.000 0.479 53 R N -0.207 120.369 120.500 0.126 0.000 2.299 53 R HA 0.095 4.436 4.340 0.002 0.000 0.197 53 R C 0.102 176.498 176.300 0.159 0.000 0.971 53 R CA -0.217 55.979 56.100 0.159 0.000 1.030 53 R CB -0.392 30.038 30.300 0.216 0.000 0.932 53 R HN 0.060 nan 8.270 nan 0.000 0.477 54 L N 1.345 122.599 121.223 0.053 0.000 2.483 54 L HA 0.101 4.442 4.340 0.002 0.000 0.276 54 L C -1.246 175.592 176.870 -0.053 0.000 1.213 54 L CA -1.555 53.218 54.840 -0.112 0.000 0.843 54 L CB 0.469 42.400 42.059 -0.213 0.000 1.107 54 L HN 0.007 nan 8.230 nan 0.000 0.487 55 P HA -0.099 nan 4.420 nan 0.000 0.219 55 P C -0.371 176.913 177.300 -0.028 0.000 1.144 55 P CA 1.337 64.418 63.100 -0.031 0.000 0.806 55 P CB 0.281 31.960 31.700 -0.035 0.000 0.771 56 A N -1.954 120.841 122.820 -0.042 0.000 2.566 56 A HA 0.510 4.831 4.320 0.002 0.000 0.292 56 A C -0.742 176.821 177.584 -0.035 0.000 1.112 56 A CA -0.784 51.234 52.037 -0.032 0.000 0.707 56 A CB 1.123 20.104 19.000 -0.032 0.000 1.302 56 A HN -0.223 nan 8.150 nan 0.000 0.409 57 K N 0.205 120.590 120.400 -0.024 0.000 2.350 57 K HA 0.519 4.840 4.320 0.002 0.000 0.279 57 K C -0.221 176.362 176.600 -0.029 0.000 1.027 57 K CA 0.328 56.601 56.287 -0.023 0.000 0.969 57 K CB 1.159 33.650 32.500 -0.015 0.000 0.954 57 K HN 0.832 nan 8.250 nan 0.000 0.474 58 A N 4.515 127.317 122.820 -0.031 0.000 2.398 58 A HA 0.490 4.811 4.320 0.002 0.000 0.301 58 A C -2.581 174.988 177.584 -0.025 0.000 1.041 58 A CA -1.673 50.345 52.037 -0.032 0.000 0.711 58 A CB 0.901 19.874 19.000 -0.045 0.000 1.240 58 A HN 0.437 nan 8.150 nan 0.000 0.420 59 P HA 0.325 nan 4.420 nan 0.000 0.268 59 P C -0.839 176.448 177.300 -0.022 0.000 1.205 59 P CA -0.085 63.002 63.100 -0.021 0.000 0.771 59 P CB 0.632 32.320 31.700 -0.021 0.000 0.858 60 L N 4.237 125.448 121.223 -0.021 0.000 2.313 60 L HA 0.435 4.776 4.340 0.002 0.000 0.283 60 L C -1.240 175.612 176.870 -0.029 0.000 1.013 60 L CA -0.561 54.267 54.840 -0.021 0.000 0.816 60 L CB 0.838 42.888 42.059 -0.015 0.000 1.236 60 L HN 0.076 nan 8.230 nan 0.000 0.419 61 L N 3.972 125.175 121.223 -0.033 0.000 2.334 61 L HA 0.506 4.848 4.340 0.002 0.000 0.273 61 L C 0.102 176.936 176.870 -0.061 0.000 1.013 61 L CA -0.319 54.491 54.840 -0.050 0.000 0.816 61 L CB 1.506 43.537 42.059 -0.046 0.000 1.278 61 L HN 0.653 nan 8.230 nan 0.000 0.431 62 E N 2.186 122.319 120.200 -0.112 0.000 2.316 62 E HA 0.404 4.755 4.350 0.002 0.000 0.275 62 E C -1.394 175.107 176.600 -0.165 0.000 1.029 62 E CA -0.425 55.891 56.400 -0.139 0.000 0.871 62 E CB 0.873 30.440 29.700 -0.222 0.000 1.022 62 E HN 0.420 nan 8.360 nan 0.000 0.418 63 L N 5.362 126.595 121.223 0.017 0.000 2.568 63 L HA 0.291 4.632 4.340 0.002 0.000 0.262 63 L C -1.622 175.422 176.870 0.290 0.000 0.980 63 L CA -0.561 54.360 54.840 0.135 0.000 0.882 63 L CB 1.655 43.750 42.059 0.061 0.000 1.198 63 L HN 0.418 nan 8.230 nan 0.000 0.425 64 D N 3.587 124.326 120.400 0.564 0.000 2.347 64 D HA 0.140 4.781 4.640 0.002 0.000 0.235 64 D C 0.856 177.172 176.300 0.026 0.000 1.149 64 D CA -0.034 54.134 54.000 0.281 0.000 0.850 64 D CB 1.838 42.822 40.800 0.307 0.000 1.061 64 D HN 0.360 nan 8.370 nan 0.000 0.487 65 V N 4.027 123.862 119.914 -0.132 0.000 2.913 65 V HA -0.154 3.967 4.120 0.002 0.000 0.260 65 V C 1.917 177.901 176.094 -0.183 0.000 1.098 65 V CA 1.548 63.788 62.300 -0.101 0.000 1.121 65 V CB -0.316 31.445 31.823 -0.103 0.000 0.714 65 V HN 0.630 nan 8.190 nan 0.000 0.487 66 Q N -0.511 119.077 119.800 -0.354 0.000 2.403 66 Q HA 0.057 4.399 4.340 0.002 0.000 0.203 66 Q C 0.696 176.604 176.000 -0.154 0.000 0.932 66 Q CA 0.002 55.535 55.803 -0.450 0.000 0.945 66 Q CB 0.063 28.502 28.738 -0.498 0.000 1.045 66 Q HN 0.640 nan 8.270 nan 0.000 0.511 67 N N 0.679 119.284 118.700 -0.158 0.000 2.457 67 N HA 0.005 4.746 4.740 0.002 0.000 0.250 67 N C 0.406 175.871 175.510 -0.075 0.000 0.982 67 N CA -0.053 52.871 53.050 -0.210 0.000 0.941 67 N CB 0.926 39.034 38.487 -0.631 0.000 1.120 67 N HN -0.140 nan 8.380 nan 0.000 0.505 68 E N 1.495 121.685 120.200 -0.016 0.000 2.106 68 E HA -0.186 4.165 4.350 0.002 0.000 0.192 68 E C 1.270 177.899 176.600 0.049 0.000 0.984 68 E CA 0.962 57.388 56.400 0.042 0.000 0.806 68 E CB 0.104 29.829 29.700 0.041 0.000 0.750 68 E HN 0.635 nan 8.360 nan 0.000 0.458 69 E N -0.093 120.127 120.200 0.033 0.000 2.072 69 E HA -0.169 4.183 4.350 0.002 0.000 0.190 69 E C 1.826 178.526 176.600 0.166 0.000 0.982 69 E CA 1.089 57.536 56.400 0.078 0.000 0.803 69 E CB -0.211 29.528 29.700 0.065 0.000 0.755 69 E HN 0.587 nan 8.360 nan 0.000 0.453 70 H N 0.072 119.158 119.070 0.027 0.000 2.352 70 H HA -0.097 4.460 4.556 0.002 0.000 0.299 70 H C 2.440 177.780 175.328 0.019 0.000 1.097 70 H CA 1.157 57.219 56.048 0.024 0.000 1.311 70 H CB 0.159 29.940 29.762 0.031 0.000 1.377 70 H HN 0.123 nan 8.280 nan 0.000 0.504 71 L N 0.217 121.535 121.223 0.158 0.000 2.056 71 L HA -0.132 4.209 4.340 0.002 0.000 0.207 71 L C 2.917 179.823 176.870 0.060 0.000 1.078 71 L CA 0.720 55.613 54.840 0.088 0.000 0.749 71 L CB -0.339 41.769 42.059 0.082 0.000 0.901 71 L HN 0.291 nan 8.230 nan 0.000 0.433 72 A N -0.163 122.696 122.820 0.065 0.000 1.933 72 A HA -0.200 4.121 4.320 0.002 0.000 0.218 72 A C 2.456 180.063 177.584 0.038 0.000 1.175 72 A CA 2.038 54.103 52.037 0.046 0.000 0.628 72 A CB -0.527 18.501 19.000 0.046 0.000 0.814 72 A HN 0.518 nan 8.150 nan 0.000 0.444 73 S N -1.461 114.267 115.700 0.047 0.000 2.503 73 S HA 0.245 4.717 4.470 0.002 0.000 0.217 73 S C 0.716 175.324 174.600 0.013 0.000 0.999 73 S CA -0.324 57.893 58.200 0.029 0.000 0.914 73 S CB -0.323 62.898 63.200 0.034 0.000 0.782 73 S HN 0.336 nan 8.310 nan 0.000 0.520 74 L N 1.958 123.192 121.223 0.018 0.000 2.453 74 L HA 0.436 4.777 4.340 0.002 0.000 0.272 74 L C 1.051 177.917 176.870 -0.006 0.000 1.182 74 L CA 1.266 56.106 54.840 0.002 0.000 0.858 74 L CB 0.610 42.675 42.059 0.011 0.000 1.120 74 L HN 0.543 nan 8.230 nan 0.000 0.474 75 A N 3.770 126.581 122.820 -0.015 0.000 1.423 75 A HA -0.171 4.150 4.320 0.002 0.000 0.206 75 A C 1.501 179.078 177.584 -0.011 0.000 0.579 75 A CA 0.793 52.820 52.037 -0.017 0.000 1.148 75 A CB -2.192 16.797 19.000 -0.017 0.000 1.449 75 A HN 0.930 nan 8.150 nan 0.000 0.718 76 G N -0.532 108.265 108.800 -0.006 0.000 2.433 76 G HA2 -0.144 3.817 3.960 0.002 0.000 0.216 76 G HA3 -0.144 3.817 3.960 0.002 0.000 0.216 76 G C 1.385 176.280 174.900 -0.009 0.000 1.186 76 G CA 1.463 46.561 45.100 -0.004 0.000 0.779 76 G HN 0.771 nan 8.290 nan 0.000 0.543 77 R N -0.263 120.229 120.500 -0.012 0.000 2.105 77 R HA -0.055 4.286 4.340 0.002 0.000 0.239 77 R C 2.591 178.879 176.300 -0.020 0.000 1.135 77 R CA 1.239 57.327 56.100 -0.019 0.000 0.967 77 R CB -0.439 29.844 30.300 -0.028 0.000 0.861 77 R HN 0.346 nan 8.270 nan 0.000 0.442 78 V N 0.244 120.147 119.914 -0.019 0.000 2.407 78 V HA -0.190 3.932 4.120 0.002 0.000 0.245 78 V C 2.637 178.721 176.094 -0.016 0.000 1.041 78 V CA 2.117 64.405 62.300 -0.020 0.000 1.040 78 V CB -0.481 31.329 31.823 -0.022 0.000 0.671 78 V HN 0.513 nan 8.190 nan 0.000 0.455 79 T N -1.156 113.390 114.554 -0.013 0.000 2.904 79 T HA -0.222 4.129 4.350 0.002 0.000 0.267 79 T C 1.758 176.453 174.700 -0.009 0.000 1.059 79 T CA 1.794 63.888 62.100 -0.010 0.000 1.137 79 T CB -0.168 68.696 68.868 -0.006 0.000 0.879 79 T HN 0.606 nan 8.240 nan 0.000 0.467 80 E N 0.938 121.132 120.200 -0.010 0.000 2.038 80 E HA -0.108 4.244 4.350 0.002 0.000 0.195 80 E C 2.452 179.045 176.600 -0.012 0.000 1.000 80 E CA 1.190 57.584 56.400 -0.010 0.000 0.803 80 E CB -0.570 29.124 29.700 -0.011 0.000 0.750 80 E HN 0.670 nan 8.360 nan 0.000 0.448 81 A N 1.251 124.063 122.820 -0.014 0.000 1.972 81 A HA -0.139 4.182 4.320 0.002 0.000 0.219 81 A C 2.181 179.757 177.584 -0.013 0.000 1.169 81 A CA 1.597 53.625 52.037 -0.015 0.000 0.635 81 A CB -0.691 18.298 19.000 -0.019 0.000 0.810 81 A HN 0.581 nan 8.150 nan 0.000 0.446 82 I N -5.082 115.481 120.570 -0.012 0.000 4.057 82 I HA 0.520 4.691 4.170 0.002 0.000 0.334 82 I C 0.741 176.853 176.117 -0.008 0.000 1.308 82 I CA 0.338 61.632 61.300 -0.011 0.000 1.125 82 I CB 0.001 37.994 38.000 -0.011 0.000 1.034 82 I HN 0.411 nan 8.210 nan 0.000 0.401 83 G N 1.453 110.248 108.800 -0.007 0.000 3.055 83 G HA2 -0.010 3.951 3.960 0.002 0.000 0.686 83 G HA3 -0.010 3.951 3.960 0.002 0.000 0.686 83 G C 0.512 175.410 174.900 -0.004 0.000 1.087 83 G CA -0.343 44.754 45.100 -0.005 0.000 0.779 83 G HN 0.551 nan 8.290 nan 0.000 0.599 84 A N 1.164 123.982 122.820 -0.003 0.000 1.997 84 A HA 0.125 4.446 4.320 0.002 0.000 0.221 84 A C 2.768 180.352 177.584 0.000 0.000 1.172 84 A CA 2.759 54.796 52.037 -0.001 0.000 0.645 84 A CB -0.566 18.433 19.000 -0.001 0.000 0.813 84 A HN 2.399 nan 8.150 nan 0.000 0.454 85 G N -0.981 107.819 108.800 -0.000 0.000 2.679 85 G HA2 0.042 4.003 3.960 0.002 0.000 0.212 85 G HA3 0.042 4.003 3.960 0.002 0.000 0.212 85 G C 0.410 175.311 174.900 0.001 0.000 1.137 85 G CA 0.264 45.364 45.100 0.001 0.000 0.787 85 G HN 0.673 nan 8.290 nan 0.000 0.534 86 N N -0.300 118.400 118.700 -0.000 0.000 2.405 86 N HA 0.508 5.249 4.740 0.002 0.000 0.299 86 N C -0.607 174.902 175.510 -0.002 0.000 1.075 86 N CA -0.518 52.532 53.050 -0.001 0.000 0.884 86 N CB 1.797 40.282 38.487 -0.003 0.000 1.194 86 N HN -0.042 nan 8.380 nan 0.000 0.491 87 K N 1.063 121.463 120.400 -0.001 0.000 2.238 87 K HA 0.428 4.749 4.320 0.002 0.000 0.239 87 K C -0.892 175.703 176.600 -0.008 0.000 0.987 87 K CA -0.950 55.335 56.287 -0.004 0.000 0.857 87 K CB 1.370 33.873 32.500 0.004 0.000 1.154 87 K HN 0.128 nan 8.250 nan 0.000 0.439 88 L N 2.217 123.431 121.223 -0.016 0.000 2.456 88 L HA -0.012 4.329 4.340 0.002 0.000 0.272 88 L C 0.817 177.677 176.870 -0.016 0.000 1.189 88 L CA 0.945 55.773 54.840 -0.020 0.000 0.846 88 L CB 0.308 42.347 42.059 -0.033 0.000 1.111 88 L HN 0.690 nan 8.230 nan 0.000 0.475 89 D N 1.521 121.914 120.400 -0.012 0.000 2.423 89 D HA 0.211 4.853 4.640 0.002 0.000 0.208 89 D C 0.626 176.922 176.300 -0.007 0.000 1.068 89 D CA 0.496 54.491 54.000 -0.007 0.000 0.860 89 D CB 1.145 41.944 40.800 -0.003 0.000 0.992 89 D HN 0.604 nan 8.370 nan 0.000 0.504 90 G N 0.093 108.888 108.800 -0.009 0.000 2.733 90 G HA2 0.507 4.468 3.960 0.002 0.000 0.297 90 G HA3 0.507 4.468 3.960 0.002 0.000 0.297 90 G C -1.522 173.374 174.900 -0.007 0.000 1.422 90 G CA -0.336 44.763 45.100 -0.001 0.000 0.942 90 G HN -0.081 nan 8.290 nan 0.000 0.510 91 V N 0.983 120.897 119.914 -0.000 0.000 2.668 91 V HA 0.521 4.642 4.120 0.002 0.000 0.304 91 V C -0.537 175.584 176.094 0.044 0.000 1.071 91 V CA -0.730 61.570 62.300 0.000 0.000 0.894 91 V CB 1.870 33.669 31.823 -0.040 0.000 1.008 91 V HN 0.661 nan 8.190 nan 0.000 0.425 92 V N 4.302 124.251 119.914 0.058 0.000 2.357 92 V HA 0.398 4.519 4.120 0.002 0.000 0.284 92 V C -0.179 175.999 176.094 0.139 0.000 1.018 92 V CA -0.580 61.782 62.300 0.103 0.000 0.841 92 V CB 1.358 33.223 31.823 0.071 0.000 0.991 92 V HN 0.887 nan 8.190 nan 0.000 0.437 93 H N 4.862 124.006 119.070 0.123 0.000 2.604 93 H HA 0.628 5.185 4.556 0.002 0.000 0.306 93 H C -0.113 175.289 175.328 0.122 0.000 1.075 93 H CA -0.036 56.100 56.048 0.146 0.000 1.357 93 H CB 1.773 31.724 29.762 0.315 0.000 1.426 93 H HN 0.689 nan 8.280 nan 0.000 0.470 94 A N 7.656 130.452 122.820 -0.040 0.000 3.045 94 A HA 0.300 4.621 4.320 0.002 0.000 0.244 94 A C -0.511 177.041 177.584 -0.052 0.000 0.917 94 A CA -0.406 51.653 52.037 0.036 0.000 1.075 94 A CB -0.314 18.723 19.000 0.062 0.000 1.202 94 A HN 0.576 nan 8.150 nan 0.000 0.486 95 I N 0.601 121.032 120.570 -0.231 0.000 2.404 95 I HA 0.676 4.848 4.170 0.002 0.000 0.293 95 I C 0.498 176.649 176.117 0.057 0.000 0.992 95 I CA -0.471 60.717 61.300 -0.186 0.000 1.149 95 I CB 2.196 39.915 38.000 -0.469 0.000 1.315 95 I HN 0.377 nan 8.210 nan 0.000 0.446 96 G N 5.335 114.202 108.800 0.113 0.000 2.742 96 G HA2 0.700 4.661 3.960 0.002 0.000 0.296 96 G HA3 0.700 4.661 3.960 0.002 0.000 0.296 96 G C -2.023 173.043 174.900 0.277 0.000 1.436 96 G CA -0.387 44.827 45.100 0.189 0.000 0.928 96 G HN 0.381 nan 8.290 nan 0.000 0.520 97 F N 1.134 121.131 119.950 0.078 0.000 2.704 97 F HA 0.745 5.272 4.527 0.000 0.000 0.312 97 F C -1.784 174.070 175.800 0.090 0.000 1.108 97 F CA -1.075 56.968 58.000 0.072 0.000 1.005 97 F CB 2.336 41.345 39.000 0.015 0.000 1.277 97 F HN 0.654 nan 8.300 nan 0.000 0.445 98 M N 7.764 126.904 119.600 -0.766 0.000 2.224 98 M HA 0.579 5.061 4.480 0.002 0.000 0.281 98 M C -2.878 172.827 176.300 -0.992 0.000 1.025 98 M CA -2.249 52.703 55.300 -0.581 0.000 0.954 98 M CB 1.923 34.446 32.600 -0.127 0.000 1.639 98 M HN 0.232 nan 8.290 nan 0.000 0.461 99 P HA 0.012 nan 4.420 nan 0.000 0.266 99 P C -0.219 176.953 177.300 -0.213 0.000 1.186 99 P CA 0.188 63.066 63.100 -0.371 0.000 0.767 99 P CB 0.359 32.014 31.700 -0.075 0.000 0.820 100 Q N 1.528 121.263 119.800 -0.108 0.000 2.369 100 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 100 Q C 1.238 177.234 176.000 -0.007 0.000 0.963 100 Q CA 1.782 57.553 55.803 -0.053 0.000 0.894 100 Q CB -0.978 27.751 28.738 -0.015 0.000 0.965 100 Q HN 0.520 nan 8.270 nan 0.000 0.475 101 T N -1.817 112.733 114.554 -0.006 0.000 2.778 101 T HA -0.135 4.216 4.350 0.002 0.000 0.269 101 T C 1.727 176.463 174.700 0.061 0.000 1.050 101 T CA 1.284 63.392 62.100 0.013 0.000 1.137 101 T CB -0.671 68.184 68.868 -0.022 0.000 0.860 101 T HN 0.455 nan 8.240 nan 0.000 0.468 102 G N -0.531 108.302 108.800 0.055 0.000 3.181 102 G HA2 0.444 4.405 3.960 0.002 0.000 0.219 102 G HA3 0.444 4.405 3.960 0.002 0.000 0.219 102 G C 0.922 176.007 174.900 0.310 0.000 1.182 102 G CA 0.232 45.486 45.100 0.257 0.000 0.791 102 G HN 0.503 nan 8.290 nan 0.000 0.537 103 M N -0.747 118.947 119.600 0.157 0.000 2.040 103 M HA 0.359 4.840 4.480 0.002 0.000 0.338 103 M C 1.454 177.768 176.300 0.024 0.000 0.905 103 M CA 0.306 55.656 55.300 0.082 0.000 1.148 103 M CB 0.626 33.236 32.600 0.016 0.000 2.135 103 M HN 0.069 nan 8.290 nan 0.000 0.728 104 G N 0.641 109.465 108.800 0.041 0.000 2.486 104 G HA2 0.229 4.190 3.960 0.002 0.000 0.272 104 G HA3 0.229 4.190 3.960 0.002 0.000 0.272 104 G C 0.819 175.718 174.900 -0.001 0.000 1.426 104 G CA 0.079 45.185 45.100 0.010 0.000 1.058 104 G HN 0.595 nan 8.290 nan 0.000 0.531 105 I N -1.811 118.756 120.570 -0.004 0.000 3.001 105 I HA 0.040 4.211 4.170 0.002 0.000 0.268 105 I C 0.951 177.086 176.117 0.030 0.000 1.267 105 I CA -0.020 61.282 61.300 0.003 0.000 1.472 105 I CB -0.309 37.690 38.000 -0.003 0.000 1.089 105 I HN 0.214 nan 8.210 nan 0.000 0.468 106 N N 4.097 122.822 118.700 0.041 0.000 2.332 106 N HA 0.024 4.765 4.740 0.002 0.000 0.274 106 N C -2.147 173.424 175.510 0.102 0.000 1.351 106 N CA -0.822 52.268 53.050 0.066 0.000 0.875 106 N CB 0.325 38.850 38.487 0.063 0.000 1.140 106 N HN 0.124 nan 8.380 nan 0.000 0.489 107 P HA -0.088 nan 4.420 nan 0.000 0.263 107 P C 0.657 178.088 177.300 0.218 0.000 1.175 107 P CA -0.064 63.112 63.100 0.128 0.000 0.761 107 P CB 0.217 31.996 31.700 0.131 0.000 0.794 108 F N 3.707 123.672 119.950 0.026 0.000 2.115 108 F HA -0.263 4.266 4.527 0.003 0.000 0.300 108 F C 1.587 177.686 175.800 0.497 0.000 1.092 108 F CA 1.783 59.859 58.000 0.126 0.000 1.245 108 F CB -0.481 38.372 39.000 -0.244 0.000 0.995 108 F HN 0.201 nan 8.300 nan 0.000 0.481 109 F N 0.538 120.640 119.950 0.253 0.000 2.502 109 F HA -0.074 4.453 4.527 0.001 0.000 0.298 109 F C 1.975 177.820 175.800 0.075 0.000 1.111 109 F CA 0.919 59.006 58.000 0.146 0.000 1.445 109 F CB -0.977 38.123 39.000 0.167 0.000 1.081 109 F HN 0.037 nan 8.300 nan 0.000 0.558 110 D N -0.319 120.242 120.400 0.268 0.000 2.349 110 D HA 0.151 4.792 4.640 0.002 0.000 0.214 110 D C 0.930 177.260 176.300 0.049 0.000 1.063 110 D CA 0.196 54.277 54.000 0.136 0.000 0.847 110 D CB -0.092 40.781 40.800 0.121 0.000 0.933 110 D HN 0.020 nan 8.370 nan 0.000 0.513 111 A N 2.742 125.571 122.820 0.016 0.000 2.444 111 A HA 0.345 4.667 4.320 0.002 0.000 0.273 111 A C -2.086 175.354 177.584 -0.240 0.000 1.136 111 A CA -0.929 51.013 52.037 -0.158 0.000 0.799 111 A CB 0.030 18.810 19.000 -0.367 0.000 1.081 111 A HN -0.072 nan 8.150 nan 0.000 0.509 112 P HA -0.024 nan 4.420 nan 0.000 0.271 112 P C 0.257 177.425 177.300 -0.220 0.000 1.218 112 P CA -0.011 63.005 63.100 -0.141 0.000 0.780 112 P CB 0.441 32.089 31.700 -0.088 0.000 0.901 113 Y N 3.180 123.326 120.300 -0.256 0.000 2.256 113 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 113 Y C 2.454 178.234 175.900 -0.201 0.000 1.155 113 Y CA 2.166 60.100 58.100 -0.276 0.000 1.203 113 Y CB -1.018 37.320 38.460 -0.202 0.000 0.980 113 Y HN 0.475 nan 8.280 nan 0.000 0.530 114 A N -0.001 122.682 122.820 -0.228 0.000 1.948 114 A HA -0.239 4.082 4.320 0.002 0.000 0.220 114 A C 1.978 179.400 177.584 -0.270 0.000 1.177 114 A CA 2.236 54.137 52.037 -0.226 0.000 0.636 114 A CB -0.762 18.181 19.000 -0.094 0.000 0.815 114 A HN 0.522 nan 8.150 nan 0.000 0.449 115 D N -0.767 119.481 120.400 -0.255 0.000 2.120 115 D HA -0.086 4.555 4.640 0.002 0.000 0.202 115 D C 2.266 178.397 176.300 -0.281 0.000 0.972 115 D CA 1.677 55.556 54.000 -0.203 0.000 0.837 115 D CB -0.715 39.986 40.800 -0.167 0.000 0.989 115 D HN 0.374 nan 8.370 nan 0.000 0.469 116 V N 0.103 119.734 119.914 -0.472 0.000 2.343 116 V HA -0.220 3.901 4.120 0.002 0.000 0.247 116 V C 2.281 178.131 176.094 -0.406 0.000 1.051 116 V CA 2.584 64.602 62.300 -0.470 0.000 1.036 116 V CB -0.561 30.780 31.823 -0.803 0.000 0.654 116 V HN 0.100 nan 8.190 nan 0.000 0.451 117 S N -0.106 115.150 115.700 -0.739 0.000 2.374 117 S HA -0.323 4.148 4.470 0.002 0.000 0.227 117 S C 2.138 176.623 174.600 -0.192 0.000 1.037 117 S CA 2.395 60.251 58.200 -0.573 0.000 1.024 117 S CB -0.580 62.129 63.200 -0.818 0.000 0.861 117 S HN 0.820 nan 8.310 nan 0.000 0.456 118 K N 0.109 120.430 120.400 -0.131 0.000 2.002 118 K HA -0.068 4.253 4.320 0.002 0.000 0.209 118 K C 2.201 178.874 176.600 0.121 0.000 1.048 118 K CA 1.545 57.854 56.287 0.037 0.000 0.930 118 K CB -0.967 31.582 32.500 0.081 0.000 0.714 118 K HN 0.416 nan 8.250 nan 0.000 0.438 119 G N 1.382 110.228 108.800 0.077 0.000 2.476 119 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 119 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 119 G C 1.513 176.497 174.900 0.139 0.000 1.164 119 G CA 1.250 46.417 45.100 0.111 0.000 0.768 119 G HN 0.325 nan 8.290 nan 0.000 0.560 120 I N -0.261 120.372 120.570 0.105 0.000 2.315 120 I HA -0.139 4.032 4.170 0.002 0.000 0.248 120 I C 2.542 178.789 176.117 0.216 0.000 1.117 120 I CA 0.975 62.360 61.300 0.142 0.000 1.404 120 I CB -0.361 37.704 38.000 0.109 0.000 1.071 120 I HN 0.157 nan 8.210 nan 0.000 0.419 121 H N 1.736 120.842 119.070 0.060 0.000 2.290 121 H HA -0.165 4.392 4.556 0.002 0.000 0.298 121 H C 2.161 177.586 175.328 0.163 0.000 1.087 121 H CA 2.060 58.158 56.048 0.083 0.000 1.291 121 H CB -0.260 29.493 29.762 -0.015 0.000 1.369 121 H HN 0.248 nan 8.280 nan 0.000 0.492 122 I N -0.504 120.199 120.570 0.222 0.000 2.286 122 I HA -0.170 4.001 4.170 0.002 0.000 0.245 122 I C 2.453 178.701 176.117 0.219 0.000 1.104 122 I CA 1.257 62.622 61.300 0.109 0.000 1.397 122 I CB -0.115 37.911 38.000 0.044 0.000 1.072 122 I HN 0.109 nan 8.210 nan 0.000 0.417 123 S N -0.097 115.739 115.700 0.226 0.000 2.470 123 S HA 0.184 4.655 4.470 0.002 0.000 0.225 123 S C 1.675 176.383 174.600 0.180 0.000 1.006 123 S CA 0.885 59.217 58.200 0.219 0.000 0.934 123 S CB 0.311 63.606 63.200 0.159 0.000 0.778 123 S HN 0.512 nan 8.310 nan 0.000 0.517 124 A N -0.287 122.642 122.820 0.182 0.000 1.989 124 A HA 0.343 4.664 4.320 0.002 0.000 0.201 124 A C 1.609 179.299 177.584 0.177 0.000 1.720 124 A CA -0.033 52.078 52.037 0.123 0.000 0.956 124 A CB -0.942 18.129 19.000 0.118 0.000 1.094 124 A HN 0.373 nan 8.150 nan 0.000 0.561 125 Y N 2.437 122.812 120.300 0.126 0.000 2.224 125 Y HA -0.206 4.346 4.550 0.003 0.000 0.289 125 Y C 2.704 178.697 175.900 0.155 0.000 1.146 125 Y CA 2.224 60.391 58.100 0.112 0.000 1.182 125 Y CB -0.074 38.422 38.460 0.060 0.000 0.983 125 Y HN 0.404 nan 8.280 nan 0.000 0.524 126 S N -0.987 114.901 115.700 0.314 0.000 2.440 126 S HA -0.304 4.167 4.470 0.002 0.000 0.238 126 S C 1.881 176.562 174.600 0.137 0.000 1.010 126 S CA 1.234 59.584 58.200 0.250 0.000 0.972 126 S CB -1.279 62.128 63.200 0.345 0.000 0.774 126 S HN 0.665 nan 8.310 nan 0.000 0.501 127 Y N 2.474 122.685 120.300 -0.148 0.000 2.181 127 Y HA 0.053 4.604 4.550 0.002 0.000 0.288 127 Y C 2.645 178.426 175.900 -0.199 0.000 1.146 127 Y CA 0.882 58.770 58.100 -0.352 0.000 1.164 127 Y CB -0.909 37.240 38.460 -0.519 0.000 0.982 127 Y HN 0.352 nan 8.280 nan 0.000 0.515 128 A N -1.116 121.580 122.820 -0.206 0.000 1.898 128 A HA -0.135 4.186 4.320 0.002 0.000 0.216 128 A C 2.419 179.808 177.584 -0.324 0.000 1.181 128 A CA 1.713 53.576 52.037 -0.291 0.000 0.620 128 A CB -1.108 17.691 19.000 -0.334 0.000 0.819 128 A HN 0.456 nan 8.150 nan 0.000 0.442 129 S N -0.186 115.299 115.700 -0.358 0.000 2.359 129 S HA -0.235 4.236 4.470 0.002 0.000 0.222 129 S C 2.091 176.623 174.600 -0.114 0.000 1.038 129 S CA 1.965 60.053 58.200 -0.186 0.000 1.051 129 S CB -0.444 62.735 63.200 -0.036 0.000 0.944 129 S HN 0.573 nan 8.310 nan 0.000 0.433 130 M N 0.826 120.367 119.600 -0.098 0.000 2.108 130 M HA -0.144 4.338 4.480 0.002 0.000 0.261 130 M C 2.530 178.723 176.300 -0.178 0.000 1.066 130 M CA 1.577 56.822 55.300 -0.093 0.000 1.107 130 M CB -0.728 31.854 32.600 -0.029 0.000 1.356 130 M HN 0.424 nan 8.290 nan 0.000 0.406 131 A N 0.299 122.947 122.820 -0.286 0.000 1.902 131 A HA -0.193 4.128 4.320 0.002 0.000 0.217 131 A C 2.198 179.646 177.584 -0.226 0.000 1.181 131 A CA 1.855 53.712 52.037 -0.300 0.000 0.623 131 A CB -0.670 18.106 19.000 -0.374 0.000 0.818 131 A HN 0.448 nan 8.150 nan 0.000 0.443 132 K N -0.152 120.141 120.400 -0.179 0.000 2.009 132 K HA -0.150 4.171 4.320 0.002 0.000 0.210 132 K C 2.185 178.721 176.600 -0.106 0.000 1.049 132 K CA 1.435 57.647 56.287 -0.124 0.000 0.929 132 K CB -0.403 32.041 32.500 -0.092 0.000 0.714 132 K HN 0.339 nan 8.250 nan 0.000 0.440 133 A N 1.080 123.848 122.820 -0.087 0.000 1.940 133 A HA -0.135 4.186 4.320 0.002 0.000 0.219 133 A C 2.067 179.599 177.584 -0.086 0.000 1.176 133 A CA 1.538 53.538 52.037 -0.061 0.000 0.631 133 A CB -0.368 18.611 19.000 -0.035 0.000 0.814 133 A HN 0.381 nan 8.150 nan 0.000 0.446 134 L N -1.565 119.581 121.223 -0.129 0.000 2.515 134 L HA 0.164 4.505 4.340 0.002 0.000 0.223 134 L C 2.225 178.972 176.870 -0.205 0.000 1.079 134 L CA -0.010 54.748 54.840 -0.136 0.000 0.857 134 L CB -0.227 41.760 42.059 -0.120 0.000 1.050 134 L HN 0.281 nan 8.230 nan 0.000 0.476 135 L N 0.775 121.802 121.223 -0.326 0.000 2.042 135 L HA -0.171 4.170 4.340 0.002 0.000 0.210 135 L C -0.295 176.224 176.870 -0.586 0.000 1.076 135 L CA 1.654 56.119 54.840 -0.624 0.000 0.749 135 L CB -1.447 40.025 42.059 -0.978 0.000 0.893 135 L HN 0.212 nan 8.230 nan 0.000 0.432 136 P HA -0.160 nan 4.420 nan 0.000 0.221 136 P C 0.929 178.228 177.300 -0.001 0.000 1.145 136 P CA 1.375 64.469 63.100 -0.010 0.000 0.795 136 P CB -0.101 31.608 31.700 0.014 0.000 0.775 137 I N -6.533 114.003 120.570 -0.057 0.000 3.531 137 I HA 0.365 4.537 4.170 0.002 0.000 0.341 137 I C -0.019 176.073 176.117 -0.041 0.000 1.550 137 I CA -0.262 61.020 61.300 -0.029 0.000 1.087 137 I CB -0.358 37.626 38.000 -0.026 0.000 1.408 137 I HN -0.280 nan 8.210 nan 0.000 0.484 138 M N 1.153 120.721 119.600 -0.054 0.000 2.456 138 M HA 0.449 4.930 4.480 0.002 0.000 0.324 138 M C -0.483 175.828 176.300 0.019 0.000 1.124 138 M CA -0.590 54.687 55.300 -0.038 0.000 0.959 138 M CB 1.616 34.163 32.600 -0.089 0.000 1.692 138 M HN 0.116 nan 8.290 nan 0.000 0.444 139 N N 2.519 121.229 118.700 0.016 0.000 2.508 139 N HA 0.300 5.041 4.740 0.002 0.000 0.264 139 N C -2.493 173.040 175.510 0.040 0.000 1.216 139 N CA -1.152 51.916 53.050 0.029 0.000 0.943 139 N CB 0.112 38.606 38.487 0.011 0.000 1.113 139 N HN 0.256 nan 8.380 nan 0.000 0.447 140 P HA 0.016 nan 4.420 nan 0.000 0.266 140 P C 0.798 178.106 177.300 0.013 0.000 1.193 140 P CA 0.707 63.829 63.100 0.037 0.000 0.770 140 P CB 0.346 32.058 31.700 0.021 0.000 0.836 141 G N 1.062 109.867 108.800 0.007 0.000 2.179 141 G HA2 -0.173 3.788 3.960 0.002 0.000 0.260 141 G HA3 -0.173 3.788 3.960 0.002 0.000 0.260 141 G C 0.650 175.545 174.900 -0.008 0.000 0.977 141 G CA -0.090 45.003 45.100 -0.012 0.000 0.641 141 G HN 0.900 nan 8.290 nan 0.000 0.533 142 G N -0.702 108.101 108.800 0.005 0.000 2.616 142 G HA2 0.589 4.551 3.960 0.002 0.000 0.268 142 G HA3 0.589 4.551 3.960 0.002 0.000 0.268 142 G C 0.064 174.965 174.900 0.002 0.000 1.213 142 G CA 0.837 45.937 45.100 0.000 0.000 0.926 142 G HN 1.447 nan 8.290 nan 0.000 0.523 143 S N -0.764 114.938 115.700 0.002 0.000 2.668 143 S HA 0.529 5.000 4.470 0.002 0.000 0.277 143 S C -0.764 173.847 174.600 0.017 0.000 1.170 143 S CA -0.756 57.453 58.200 0.015 0.000 0.994 143 S CB 0.643 63.858 63.200 0.025 0.000 1.051 143 S HN 0.458 nan 8.310 nan 0.000 0.484 144 I N 4.293 124.879 120.570 0.026 0.000 2.377 144 I HA 0.589 4.761 4.170 0.002 0.000 0.293 144 I C -0.762 175.442 176.117 0.145 0.000 0.987 144 I CA -0.866 60.459 61.300 0.041 0.000 1.185 144 I CB 1.932 39.900 38.000 -0.053 0.000 1.341 144 I HN 0.345 nan 8.210 nan 0.000 0.455 145 V N 4.665 124.689 119.914 0.183 0.000 2.638 145 V HA 0.729 4.850 4.120 0.002 0.000 0.306 145 V C 0.271 176.532 176.094 0.280 0.000 1.052 145 V CA -0.510 61.901 62.300 0.185 0.000 0.885 145 V CB 1.729 33.614 31.823 0.103 0.000 0.999 145 V HN 0.903 nan 8.190 nan 0.000 0.424 146 G N 3.606 112.505 108.800 0.163 0.000 2.511 146 G HA2 0.705 4.666 3.960 0.002 0.000 0.318 146 G HA3 0.705 4.666 3.960 0.002 0.000 0.318 146 G C -0.900 173.997 174.900 -0.005 0.000 1.210 146 G CA -0.857 44.301 45.100 0.098 0.000 0.969 146 G HN 0.382 nan 8.290 nan 0.000 0.484 147 M N 1.297 120.940 119.600 0.073 0.000 2.209 147 M HA 0.418 4.899 4.480 0.002 0.000 0.355 147 M C -0.960 175.313 176.300 -0.045 0.000 1.171 147 M CA -0.801 54.519 55.300 0.034 0.000 1.069 147 M CB 1.261 33.920 32.600 0.099 0.000 1.622 147 M HN 0.618 nan 8.290 nan 0.000 0.459 148 D N 2.478 122.822 120.400 -0.094 0.000 2.523 148 D HA 0.744 5.385 4.640 0.002 0.000 0.236 148 D C -1.651 174.601 176.300 -0.079 0.000 1.094 148 D CA -0.213 53.677 54.000 -0.184 0.000 0.942 148 D CB 1.737 42.383 40.800 -0.256 0.000 1.447 148 D HN 0.331 nan 8.370 nan 0.000 0.479 149 F N -0.294 119.587 119.950 -0.116 0.000 2.588 149 F HA 0.490 5.018 4.527 0.002 0.000 0.314 149 F C -0.448 175.319 175.800 -0.055 0.000 1.069 149 F CA -1.335 56.596 58.000 -0.115 0.000 0.931 149 F CB 0.752 39.636 39.000 -0.193 0.000 1.260 149 F HN 0.057 nan 8.300 nan 0.000 0.465 150 D N 3.583 124.190 120.400 0.345 0.000 2.389 150 D HA 0.195 4.837 4.640 0.002 0.000 0.263 150 D C -1.960 174.506 176.300 0.278 0.000 1.255 150 D CA -1.792 52.372 54.000 0.274 0.000 0.914 150 D CB 0.914 41.909 40.800 0.325 0.000 1.116 150 D HN 0.430 nan 8.370 nan 0.000 0.502 151 P HA 0.160 nan 4.420 nan 0.000 0.266 151 P C 0.725 178.064 177.300 0.066 0.000 1.561 151 P CA -0.240 62.919 63.100 0.097 0.000 1.089 151 P CB 0.591 32.261 31.700 -0.049 0.000 1.534 152 S N 0.167 115.910 115.700 0.072 0.000 2.399 152 S HA -0.027 4.444 4.470 0.002 0.000 0.231 152 S C 0.965 175.578 174.600 0.022 0.000 1.022 152 S CA 1.002 59.228 58.200 0.043 0.000 0.983 152 S CB -0.172 63.055 63.200 0.045 0.000 0.803 152 S HN 0.293 nan 8.310 nan 0.000 0.480 153 R N -0.274 120.242 120.500 0.027 0.000 2.686 153 R HA 0.631 4.972 4.340 0.002 0.000 0.283 153 R C -0.538 175.765 176.300 0.005 0.000 0.978 153 R CA -0.520 55.580 56.100 0.000 0.000 0.897 153 R CB 1.643 31.936 30.300 -0.012 0.000 1.192 153 R HN 0.191 nan 8.270 nan 0.000 0.457 154 A N 3.702 126.499 122.820 -0.039 0.000 2.386 154 A HA 0.534 4.856 4.320 0.002 0.000 0.246 154 A C 0.181 177.748 177.584 -0.028 0.000 1.089 154 A CA -0.029 51.969 52.037 -0.065 0.000 0.790 154 A CB 0.361 19.265 19.000 -0.160 0.000 1.042 154 A HN 0.805 nan 8.150 nan 0.000 0.497 155 M N -0.941 118.649 119.600 -0.016 0.000 2.644 155 M HA 0.600 5.082 4.480 0.002 0.000 0.273 155 M C -3.128 173.176 176.300 0.007 0.000 1.253 155 M CA -1.802 53.517 55.300 0.031 0.000 0.852 155 M CB 0.983 33.654 32.600 0.118 0.000 1.708 155 M HN 0.275 nan 8.290 nan 0.000 0.471 156 P HA 0.457 nan 4.420 nan 0.000 0.271 156 P C 0.325 177.586 177.300 -0.066 0.000 1.218 156 P CA 1.110 64.187 63.100 -0.039 0.000 0.780 156 P CB 1.003 32.681 31.700 -0.037 0.000 0.901 157 A N 1.274 124.028 122.820 -0.111 0.000 2.624 157 A HA -0.342 3.980 4.320 0.002 0.000 0.235 157 A C 1.560 179.014 177.584 -0.217 0.000 0.588 157 A CA 1.824 53.733 52.037 -0.214 0.000 1.172 157 A CB -2.933 15.841 19.000 -0.376 0.000 1.370 157 A HN 0.536 nan 8.150 nan 0.000 0.695 158 Y N 0.405 120.702 120.300 -0.004 0.000 2.439 158 Y HA -0.007 4.545 4.550 0.003 0.000 0.292 158 Y C 1.786 177.761 175.900 0.125 0.000 1.130 158 Y CA 0.934 59.063 58.100 0.049 0.000 1.254 158 Y CB -0.202 38.257 38.460 -0.001 0.000 1.000 158 Y HN 0.654 nan 8.280 nan 0.000 0.554 159 N N -1.188 117.620 118.700 0.181 0.000 1.366 159 N HA -0.362 4.380 4.740 0.002 0.000 0.141 159 N C 0.908 176.506 175.510 0.147 0.000 0.460 159 N CA 2.218 55.342 53.050 0.123 0.000 1.090 159 N CB -1.562 37.067 38.487 0.235 0.000 1.396 159 N HN 0.476 nan 8.380 nan 0.000 0.443 160 W N 0.278 121.780 121.300 0.337 0.000 2.519 160 W HA 0.121 4.783 4.660 0.003 0.000 0.266 160 W C 2.568 179.206 176.519 0.198 0.000 1.253 160 W CA 0.632 58.132 57.345 0.258 0.000 1.274 160 W CB -0.277 29.247 29.460 0.105 0.000 1.114 160 W HN 0.368 nan 8.180 nan 0.000 0.596 161 M N 0.241 120.076 119.600 0.393 0.000 2.117 161 M HA -0.150 4.331 4.480 0.002 0.000 0.262 161 M C 1.961 178.432 176.300 0.285 0.000 1.065 161 M CA 2.021 57.525 55.300 0.340 0.000 1.114 161 M CB -1.037 31.820 32.600 0.428 0.000 1.361 161 M HN -0.209 nan 8.290 nan 0.000 0.408 162 T N -0.232 114.550 114.554 0.380 0.000 2.684 162 T HA -0.145 4.206 4.350 0.002 0.000 0.267 162 T C 1.861 176.605 174.700 0.072 0.000 1.036 162 T CA 1.895 64.138 62.100 0.238 0.000 1.148 162 T CB -0.720 68.319 68.868 0.284 0.000 0.863 162 T HN 0.250 nan 8.240 nan 0.000 0.436 163 V N 1.942 121.934 119.914 0.129 0.000 2.282 163 V HA -0.239 3.882 4.120 0.002 0.000 0.249 163 V C 2.938 179.120 176.094 0.147 0.000 1.057 163 V CA 1.794 64.187 62.300 0.155 0.000 1.032 163 V CB -1.366 30.626 31.823 0.281 0.000 0.645 163 V HN 0.570 nan 8.190 nan 0.000 0.447 164 A N -0.356 122.565 122.820 0.169 0.000 1.917 164 A HA -0.253 4.068 4.320 0.002 0.000 0.219 164 A C 2.282 179.854 177.584 -0.020 0.000 1.182 164 A CA 1.967 54.067 52.037 0.105 0.000 0.633 164 A CB -0.424 18.649 19.000 0.123 0.000 0.819 164 A HN 0.454 nan 8.150 nan 0.000 0.448 165 K N 0.086 120.390 120.400 -0.160 0.000 2.062 165 K HA -0.014 4.307 4.320 0.002 0.000 0.205 165 K C 2.307 178.793 176.600 -0.190 0.000 1.051 165 K CA 1.340 57.438 56.287 -0.316 0.000 0.941 165 K CB -0.777 31.256 32.500 -0.778 0.000 0.719 165 K HN 0.466 nan 8.250 nan 0.000 0.440 166 S N 1.479 117.117 115.700 -0.104 0.000 2.365 166 S HA -0.188 4.283 4.470 0.002 0.000 0.225 166 S C 2.151 176.751 174.600 -0.000 0.000 1.039 166 S CA 1.514 59.694 58.200 -0.033 0.000 1.033 166 S CB -0.302 62.907 63.200 0.014 0.000 0.887 166 S HN 0.466 nan 8.310 nan 0.000 0.447 167 A N 1.447 124.284 122.820 0.029 0.000 1.902 167 A HA 0.014 4.335 4.320 0.002 0.000 0.217 167 A C 2.099 179.700 177.584 0.029 0.000 1.181 167 A CA 1.094 53.167 52.037 0.061 0.000 0.623 167 A CB -0.752 18.308 19.000 0.100 0.000 0.818 167 A HN 0.454 nan 8.150 nan 0.000 0.443 168 L N -0.214 120.989 121.223 -0.033 0.000 1.989 168 L HA -0.235 4.107 4.340 0.002 0.000 0.211 168 L C 2.498 179.273 176.870 -0.159 0.000 1.071 168 L CA 2.396 57.167 54.840 -0.114 0.000 0.749 168 L CB -0.637 41.308 42.059 -0.190 0.000 0.890 168 L HN 0.545 nan 8.230 nan 0.000 0.431 169 E N -0.855 119.256 120.200 -0.147 0.000 2.118 169 E HA -0.247 4.104 4.350 0.002 0.000 0.195 169 E C 2.223 178.796 176.600 -0.046 0.000 0.992 169 E CA 1.512 57.834 56.400 -0.130 0.000 0.804 169 E CB -0.097 29.541 29.700 -0.103 0.000 0.741 169 E HN 0.405 nan 8.360 nan 0.000 0.458 170 S N 0.081 115.794 115.700 0.022 0.000 2.368 170 S HA -0.112 4.359 4.470 0.002 0.000 0.224 170 S C 2.133 176.873 174.600 0.232 0.000 1.029 170 S CA 0.717 58.992 58.200 0.124 0.000 0.988 170 S CB -0.051 63.242 63.200 0.155 0.000 0.838 170 S HN 0.061 nan 8.310 nan 0.000 0.462 171 V N 2.723 122.735 119.914 0.163 0.000 2.332 171 V HA -0.190 3.931 4.120 0.002 0.000 0.248 171 V C 2.413 178.635 176.094 0.212 0.000 1.055 171 V CA 2.190 64.611 62.300 0.202 0.000 1.038 171 V CB -1.130 30.763 31.823 0.117 0.000 0.651 171 V HN 0.619 nan 8.190 nan 0.000 0.450 172 N N 0.543 119.278 118.700 0.057 0.000 2.094 172 N HA -0.227 4.514 4.740 0.002 0.000 0.191 172 N C 1.928 177.480 175.510 0.070 0.000 1.023 172 N CA 1.802 54.874 53.050 0.038 0.000 0.857 172 N CB -0.249 38.101 38.487 -0.230 0.000 1.013 172 N HN 0.416 nan 8.380 nan 0.000 0.426 173 R N -1.444 119.059 120.500 0.006 0.000 2.115 173 R HA -0.039 4.303 4.340 0.002 0.000 0.230 173 R C 1.769 177.969 176.300 -0.168 0.000 1.111 173 R CA 1.242 57.277 56.100 -0.107 0.000 0.976 173 R CB -0.320 29.847 30.300 -0.221 0.000 0.870 173 R HN 0.297 nan 8.270 nan 0.000 0.445 174 F N -0.349 119.619 119.950 0.031 0.000 2.163 174 F HA -0.156 4.373 4.527 0.002 0.000 0.297 174 F C 2.415 178.235 175.800 0.034 0.000 1.094 174 F CA 1.171 59.189 58.000 0.031 0.000 1.290 174 F CB -0.623 38.394 39.000 0.027 0.000 1.017 174 F HN -0.145 nan 8.300 nan 0.000 0.483 175 V N 0.021 120.068 119.914 0.221 0.000 2.594 175 V HA -0.171 3.950 4.120 0.002 0.000 0.253 175 V C 2.243 178.391 176.094 0.090 0.000 1.069 175 V CA 1.719 64.093 62.300 0.123 0.000 1.082 175 V CB -0.921 30.930 31.823 0.046 0.000 0.680 175 V HN 0.217 nan 8.190 nan 0.000 0.469 176 A N 0.813 123.683 122.820 0.083 0.000 1.948 176 A HA -0.238 4.084 4.320 0.002 0.000 0.220 176 A C 2.339 179.948 177.584 0.041 0.000 1.177 176 A CA 2.163 54.228 52.037 0.047 0.000 0.636 176 A CB -0.618 18.389 19.000 0.012 0.000 0.815 176 A HN 0.657 nan 8.150 nan 0.000 0.449 177 R N -0.643 119.879 120.500 0.037 0.000 2.075 177 R HA -0.090 4.252 4.340 0.002 0.000 0.232 177 R C 2.070 178.418 176.300 0.080 0.000 1.126 177 R CA 1.304 57.429 56.100 0.042 0.000 0.963 177 R CB -0.283 30.043 30.300 0.044 0.000 0.858 177 R HN 0.481 nan 8.270 nan 0.000 0.435 178 E N 0.899 121.163 120.200 0.107 0.000 2.047 178 E HA -0.128 4.223 4.350 0.002 0.000 0.191 178 E C 2.055 178.776 176.600 0.202 0.000 0.987 178 E CA 1.418 57.903 56.400 0.142 0.000 0.799 178 E CB -0.356 29.411 29.700 0.111 0.000 0.752 178 E HN 0.332 nan 8.360 nan 0.000 0.449 179 A N 1.227 124.120 122.820 0.122 0.000 1.972 179 A HA -0.077 4.245 4.320 0.002 0.000 0.219 179 A C 2.483 180.175 177.584 0.180 0.000 1.169 179 A CA 1.853 53.959 52.037 0.115 0.000 0.635 179 A CB -1.084 17.932 19.000 0.027 0.000 0.810 179 A HN 0.333 nan 8.150 nan 0.000 0.446 180 G N -0.000 108.870 108.800 0.117 0.000 2.442 180 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 180 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 180 G C 1.581 176.522 174.900 0.068 0.000 1.141 180 G CA 1.103 46.249 45.100 0.077 0.000 0.763 180 G HN 0.626 nan 8.290 nan 0.000 0.554 181 K N -0.614 119.826 120.400 0.068 0.000 2.280 181 K HA -0.050 4.272 4.320 0.002 0.000 0.202 181 K C 1.655 178.129 176.600 -0.210 0.000 1.047 181 K CA 0.873 57.114 56.287 -0.076 0.000 0.942 181 K CB -0.175 32.246 32.500 -0.131 0.000 0.739 181 K HN 0.492 nan 8.250 nan 0.000 0.457 182 Y N -0.159 120.135 120.300 -0.009 0.000 2.466 182 Y HA 0.164 4.715 4.550 0.002 0.000 0.272 182 Y C 1.448 177.339 175.900 -0.014 0.000 1.169 182 Y CA 0.248 58.340 58.100 -0.012 0.000 1.285 182 Y CB 0.471 38.922 38.460 -0.015 0.000 1.078 182 Y HN 0.195 nan 8.280 nan 0.000 0.523 183 G N 0.401 109.264 108.800 0.105 0.000 2.143 183 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 183 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 183 G C -0.259 174.678 174.900 0.061 0.000 0.991 183 G CA 0.262 45.396 45.100 0.058 0.000 0.689 183 G HN 0.147 nan 8.290 nan 0.000 0.522 184 V N 0.217 120.185 119.914 0.089 0.000 2.483 184 V HA 0.633 4.755 4.120 0.002 0.000 0.295 184 V C 0.847 176.964 176.094 0.039 0.000 1.035 184 V CA -0.823 61.508 62.300 0.052 0.000 0.896 184 V CB 1.606 33.448 31.823 0.031 0.000 0.986 184 V HN 0.406 nan 8.190 nan 0.000 0.447 185 R N 1.911 122.426 120.500 0.026 0.000 2.500 185 R HA 0.652 4.993 4.340 0.002 0.000 0.277 185 R C -0.272 176.052 176.300 0.040 0.000 1.026 185 R CA -0.145 55.973 56.100 0.030 0.000 1.058 185 R CB 1.463 31.778 30.300 0.025 0.000 1.078 185 R HN 0.702 nan 8.270 nan 0.000 0.509 186 S N 1.277 117.012 115.700 0.058 0.000 2.647 186 S HA 0.526 4.997 4.470 0.002 0.000 0.300 186 S C -1.392 173.263 174.600 0.092 0.000 1.129 186 S CA -0.766 57.502 58.200 0.114 0.000 1.029 186 S CB 0.458 63.746 63.200 0.147 0.000 1.007 186 S HN 0.692 nan 8.310 nan 0.000 0.484 187 N N 2.218 120.972 118.700 0.089 0.000 2.525 187 N HA 0.661 5.403 4.740 0.002 0.000 0.270 187 N C -2.056 173.417 175.510 -0.061 0.000 1.321 187 N CA -0.775 52.274 53.050 -0.002 0.000 0.797 187 N CB 1.038 39.524 38.487 -0.002 0.000 1.529 187 N HN 0.347 nan 8.380 nan 0.000 0.491 188 L N 0.938 122.071 121.223 -0.150 0.000 2.342 188 L HA 0.599 4.940 4.340 0.002 0.000 0.271 188 L C -0.961 175.797 176.870 -0.188 0.000 1.008 188 L CA -0.935 53.776 54.840 -0.215 0.000 0.818 188 L CB 1.977 43.852 42.059 -0.308 0.000 1.296 188 L HN 0.351 nan 8.230 nan 0.000 0.427 189 V N 2.651 122.477 119.914 -0.146 0.000 2.328 189 V HA 0.594 4.715 4.120 0.002 0.000 0.278 189 V C 0.284 176.277 176.094 -0.169 0.000 1.021 189 V CA -0.924 61.293 62.300 -0.138 0.000 0.838 189 V CB 1.289 33.093 31.823 -0.032 0.000 0.999 189 V HN 0.856 nan 8.190 nan 0.000 0.447 190 A N 4.894 127.531 122.820 -0.305 0.000 2.376 190 A HA 0.743 5.064 4.320 0.002 0.000 0.298 190 A C 0.596 178.141 177.584 -0.065 0.000 1.271 190 A CA 0.099 51.999 52.037 -0.228 0.000 0.926 190 A CB 0.031 18.759 19.000 -0.454 0.000 1.141 190 A HN 1.141 nan 8.150 nan 0.000 0.539 191 A N 2.670 125.482 122.820 -0.013 0.000 2.279 191 A HA 0.763 5.084 4.320 0.002 0.000 0.303 191 A C 0.887 178.314 177.584 -0.261 0.000 1.108 191 A CA 0.067 52.093 52.037 -0.018 0.000 0.830 191 A CB 0.385 19.433 19.000 0.081 0.000 1.106 191 A HN 1.377 nan 8.150 nan 0.000 0.493 192 G N -0.082 108.247 108.800 -0.785 0.000 2.621 192 G HA2 0.513 4.474 3.960 0.002 0.000 0.271 192 G HA3 0.513 4.474 3.960 0.002 0.000 0.271 192 G C -2.485 171.898 174.900 -0.861 0.000 1.236 192 G CA -1.202 42.877 45.100 -1.702 0.000 0.958 192 G HN 0.598 nan 8.290 nan 0.000 0.512 193 P HA 0.242 nan 4.420 nan 0.000 0.271 193 P C -0.777 176.592 177.300 0.115 0.000 1.216 193 P CA 0.061 62.953 63.100 -0.346 0.000 0.771 193 P CB 1.302 32.782 31.700 -0.367 0.000 0.864 194 I N 3.779 124.386 120.570 0.063 0.000 2.498 194 I HA 0.250 4.421 4.170 0.002 0.000 0.290 194 I C 0.903 177.043 176.117 0.037 0.000 1.032 194 I CA -1.005 60.338 61.300 0.072 0.000 1.073 194 I CB 1.891 39.935 38.000 0.074 0.000 1.251 194 I HN 0.188 nan 8.210 nan 0.000 0.426 195 R N 3.546 124.053 120.500 0.012 0.000 3.247 195 R HA 0.175 4.516 4.340 0.002 0.000 0.212 195 R C 0.114 176.426 176.300 0.019 0.000 1.604 195 R CA -0.028 56.080 56.100 0.013 0.000 1.279 195 R CB -0.554 29.743 30.300 -0.005 0.000 1.277 195 R HN 0.534 nan 8.270 nan 0.000 0.669 196 T N 1.025 115.604 114.554 0.042 0.000 2.849 196 T HA 0.150 4.501 4.350 0.002 0.000 0.284 196 T C 1.942 176.670 174.700 0.048 0.000 1.004 196 T CA -0.522 61.612 62.100 0.057 0.000 1.021 196 T CB 0.979 69.895 68.868 0.081 0.000 1.013 196 T HN 0.425 nan 8.240 nan 0.000 0.527 197 L N 1.870 123.121 121.223 0.046 0.000 1.989 197 L HA -0.144 4.197 4.340 0.002 0.000 0.211 197 L C 2.675 179.573 176.870 0.047 0.000 1.071 197 L CA 2.080 56.943 54.840 0.037 0.000 0.749 197 L CB -0.775 41.303 42.059 0.031 0.000 0.890 197 L HN 0.865 nan 8.230 nan 0.000 0.431 198 A N -0.598 122.262 122.820 0.066 0.000 1.908 198 A HA -0.277 4.044 4.320 0.002 0.000 0.218 198 A C 2.158 179.778 177.584 0.060 0.000 1.181 198 A CA 2.032 54.113 52.037 0.074 0.000 0.627 198 A CB -0.452 18.611 19.000 0.104 0.000 0.818 198 A HN 0.449 nan 8.150 nan 0.000 0.445 199 M N 0.071 119.710 119.600 0.065 0.000 2.117 199 M HA -0.074 4.407 4.480 0.002 0.000 0.262 199 M C 2.335 178.654 176.300 0.031 0.000 1.065 199 M CA 1.814 57.147 55.300 0.055 0.000 1.114 199 M CB -1.789 30.851 32.600 0.066 0.000 1.361 199 M HN 0.411 nan 8.290 nan 0.000 0.408 200 S N 0.954 116.671 115.700 0.028 0.000 2.382 200 S HA -0.081 4.390 4.470 0.002 0.000 0.228 200 S C 2.113 176.721 174.600 0.012 0.000 1.027 200 S CA 1.280 59.490 58.200 0.016 0.000 0.991 200 S CB -0.469 62.739 63.200 0.013 0.000 0.823 200 S HN 0.569 nan 8.310 nan 0.000 0.469 201 A N 1.449 124.280 122.820 0.018 0.000 1.902 201 A HA -0.077 4.244 4.320 0.002 0.000 0.217 201 A C 2.080 179.668 177.584 0.005 0.000 1.181 201 A CA 1.332 53.378 52.037 0.015 0.000 0.623 201 A CB -0.720 18.295 19.000 0.025 0.000 0.818 201 A HN 0.478 nan 8.150 nan 0.000 0.443 202 I N -0.122 120.449 120.570 0.000 0.000 2.142 202 I HA -0.220 3.952 4.170 0.002 0.000 0.240 202 I C 2.545 178.643 176.117 -0.031 0.000 1.078 202 I CA 1.544 62.830 61.300 -0.024 0.000 1.343 202 I CB -0.355 37.616 38.000 -0.048 0.000 1.046 202 I HN 0.316 nan 8.210 nan 0.000 0.405 203 V N 0.307 120.208 119.914 -0.021 0.000 2.594 203 V HA -0.099 4.023 4.120 0.002 0.000 0.253 203 V C 2.070 178.158 176.094 -0.010 0.000 1.069 203 V CA 2.068 64.358 62.300 -0.017 0.000 1.082 203 V CB -1.328 30.493 31.823 -0.003 0.000 0.680 203 V HN 0.439 nan 8.190 nan 0.000 0.469 204 G N -0.472 108.325 108.800 -0.006 0.000 2.744 204 G HA2 0.343 4.304 3.960 0.002 0.000 0.211 204 G HA3 0.343 4.304 3.960 0.002 0.000 0.211 204 G C 1.241 176.138 174.900 -0.004 0.000 1.143 204 G CA 0.393 45.492 45.100 -0.003 0.000 0.788 204 G HN 1.719 nan 8.290 nan 0.000 0.534 205 G N -1.324 107.471 108.800 -0.009 0.000 2.154 205 G HA2 0.068 4.029 3.960 0.002 0.000 0.186 205 G HA3 0.068 4.029 3.960 0.002 0.000 0.186 205 G C 1.171 176.067 174.900 -0.006 0.000 1.000 205 G CA 0.815 45.909 45.100 -0.010 0.000 0.664 205 G HN 1.011 nan 8.290 nan 0.000 0.513 206 A N -0.295 122.522 122.820 -0.004 0.000 1.972 206 A HA 0.309 4.630 4.320 0.002 0.000 0.219 206 A C 1.919 179.503 177.584 -0.000 0.000 1.169 206 A CA 1.663 53.702 52.037 0.003 0.000 0.635 206 A CB -0.165 18.842 19.000 0.011 0.000 0.810 206 A HN 0.891 nan 8.150 nan 0.000 0.446 207 L N -0.802 120.413 121.223 -0.012 0.000 2.928 207 L HA 0.410 4.751 4.340 0.002 0.000 0.246 207 L C 0.765 177.625 176.870 -0.016 0.000 1.239 207 L CA 0.131 54.962 54.840 -0.015 0.000 1.035 207 L CB -0.593 41.447 42.059 -0.031 0.000 1.360 207 L HN 0.572 nan 8.230 nan 0.000 0.529 208 G N 0.919 109.712 108.800 -0.012 0.000 2.663 208 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 208 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 208 G C 0.196 175.085 174.900 -0.017 0.000 1.246 208 G CA -0.118 44.975 45.100 -0.011 0.000 0.795 208 G HN 0.232 nan 8.290 nan 0.000 0.627 209 E N -0.042 120.151 120.200 -0.012 0.000 2.072 209 E HA -0.039 4.312 4.350 0.002 0.000 0.190 209 E C 2.103 178.691 176.600 -0.020 0.000 0.982 209 E CA 2.192 58.584 56.400 -0.014 0.000 0.803 209 E CB -0.164 29.531 29.700 -0.008 0.000 0.755 209 E HN 0.635 nan 8.360 nan 0.000 0.453 210 E N -0.340 119.848 120.200 -0.020 0.000 2.077 210 E HA -0.184 4.167 4.350 0.002 0.000 0.193 210 E C 1.937 178.512 176.600 -0.042 0.000 0.989 210 E CA 0.920 57.305 56.400 -0.025 0.000 0.800 210 E CB -0.188 29.500 29.700 -0.021 0.000 0.746 210 E HN 0.376 nan 8.360 nan 0.000 0.452 211 A N 0.796 123.585 122.820 -0.052 0.000 1.940 211 A HA -0.150 4.171 4.320 0.002 0.000 0.219 211 A C 2.356 179.884 177.584 -0.094 0.000 1.176 211 A CA 1.900 53.885 52.037 -0.088 0.000 0.631 211 A CB -1.002 17.944 19.000 -0.089 0.000 0.814 211 A HN 0.395 nan 8.150 nan 0.000 0.446 212 G N -0.797 107.966 108.800 -0.061 0.000 2.402 212 G HA2 0.073 4.034 3.960 0.002 0.000 0.216 212 G HA3 0.073 4.034 3.960 0.002 0.000 0.216 212 G C 1.753 176.631 174.900 -0.037 0.000 1.162 212 G CA 1.338 46.408 45.100 -0.049 0.000 0.777 212 G HN 0.772 nan 8.290 nan 0.000 0.539 213 A N 0.406 123.209 122.820 -0.029 0.000 1.858 213 A HA 0.054 4.375 4.320 0.002 0.000 0.216 213 A C 1.568 179.142 177.584 -0.017 0.000 1.190 213 A CA 0.909 52.936 52.037 -0.017 0.000 0.617 213 A CB -0.389 18.603 19.000 -0.014 0.000 0.827 213 A HN 0.489 nan 8.150 nan 0.000 0.443 214 Q N -1.193 118.588 119.800 -0.032 0.000 2.332 214 Q HA 0.532 4.874 4.340 0.002 0.000 0.263 214 Q C 0.296 176.261 176.000 -0.059 0.000 0.979 214 Q CA 0.526 56.308 55.803 -0.036 0.000 0.885 214 Q CB 1.116 29.820 28.738 -0.057 0.000 1.218 214 Q HN 0.516 nan 8.270 nan 0.000 0.405 215 I N -0.626 119.929 120.570 -0.025 0.000 4.558 215 I HA -0.462 3.709 4.170 0.002 0.000 0.209 215 I C 1.812 177.949 176.117 0.033 0.000 0.464 215 I CA 0.974 62.264 61.300 -0.016 0.000 1.422 215 I CB -0.918 37.014 38.000 -0.114 0.000 3.561 215 I HN 0.677 nan 8.210 nan 0.000 1.089 216 Q N 1.648 121.458 119.800 0.016 0.000 2.084 216 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 216 Q C 2.231 178.264 176.000 0.055 0.000 0.978 216 Q CA 2.181 58.005 55.803 0.035 0.000 0.844 216 Q CB 0.069 28.819 28.738 0.020 0.000 0.898 216 Q HN 0.637 nan 8.270 nan 0.000 0.426 217 L N 0.391 121.641 121.223 0.045 0.000 2.042 217 L HA -0.217 4.125 4.340 0.002 0.000 0.210 217 L C 2.483 179.408 176.870 0.093 0.000 1.076 217 L CA 0.737 55.610 54.840 0.055 0.000 0.749 217 L CB -0.554 41.525 42.059 0.034 0.000 0.893 217 L HN 0.435 nan 8.230 nan 0.000 0.432 218 L N 0.233 121.525 121.223 0.115 0.000 2.017 218 L HA -0.233 4.108 4.340 0.002 0.000 0.208 218 L C 2.340 179.367 176.870 0.263 0.000 1.073 218 L CA 1.986 56.942 54.840 0.193 0.000 0.745 218 L CB -0.728 41.458 42.059 0.213 0.000 0.894 218 L HN 0.370 nan 8.230 nan 0.000 0.432 219 E N -0.120 120.191 120.200 0.185 0.000 2.085 219 E HA -0.263 4.089 4.350 0.002 0.000 0.194 219 E C 1.938 178.687 176.600 0.248 0.000 0.994 219 E CA 1.828 58.348 56.400 0.201 0.000 0.801 219 E CB -0.024 29.754 29.700 0.130 0.000 0.743 219 E HN 0.645 nan 8.360 nan 0.000 0.453 220 E N -0.133 120.171 120.200 0.173 0.000 2.072 220 E HA -0.095 4.256 4.350 0.002 0.000 0.190 220 E C 2.238 178.932 176.600 0.155 0.000 0.982 220 E CA 0.822 57.310 56.400 0.147 0.000 0.803 220 E CB -0.183 29.572 29.700 0.092 0.000 0.755 220 E HN 0.301 nan 8.360 nan 0.000 0.453 221 G N 1.072 109.958 108.800 0.142 0.000 2.432 221 G HA2 -0.241 3.721 3.960 0.002 0.000 0.219 221 G HA3 -0.241 3.721 3.960 0.002 0.000 0.219 221 G C 1.114 176.072 174.900 0.096 0.000 1.135 221 G CA 0.212 45.366 45.100 0.090 0.000 0.767 221 G HN 0.262 nan 8.290 nan 0.000 0.550 222 W N 1.370 122.679 121.300 0.014 0.000 2.354 222 W HA -0.104 4.557 4.660 0.002 0.000 0.315 222 W C 2.078 178.636 176.519 0.066 0.000 1.206 222 W CA 1.839 59.176 57.345 -0.013 0.000 1.290 222 W CB -0.432 28.987 29.460 -0.067 0.000 1.152 222 W HN 0.371 nan 8.180 nan 0.000 0.489 223 D N -0.275 120.398 120.400 0.454 0.000 2.144 223 D HA -0.227 4.415 4.640 0.002 0.000 0.199 223 D C 2.121 178.532 176.300 0.185 0.000 0.984 223 D CA 1.817 56.032 54.000 0.357 0.000 0.834 223 D CB -0.222 40.755 40.800 0.294 0.000 0.955 223 D HN 0.215 nan 8.370 nan 0.000 0.465 224 Q N -0.421 119.453 119.800 0.123 0.000 2.050 224 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 224 Q C 2.429 178.434 176.000 0.008 0.000 0.980 224 Q CA 1.129 56.965 55.803 0.055 0.000 0.840 224 Q CB -0.021 28.738 28.738 0.035 0.000 0.898 224 Q HN 0.253 nan 8.270 nan 0.000 0.424 225 R N 0.396 120.869 120.500 -0.045 0.000 2.090 225 R HA 0.090 4.431 4.340 0.002 0.000 0.228 225 R C 0.575 176.812 176.300 -0.106 0.000 1.110 225 R CA 0.445 56.472 56.100 -0.122 0.000 0.973 225 R CB -0.166 29.980 30.300 -0.256 0.000 0.869 225 R HN 0.092 nan 8.270 nan 0.000 0.440 226 A N 2.570 125.356 122.820 -0.057 0.000 2.526 226 A HA 0.074 4.396 4.320 0.002 0.000 0.267 226 A C -1.730 175.886 177.584 0.053 0.000 1.095 226 A CA -0.870 51.187 52.037 0.035 0.000 0.775 226 A CB 0.098 19.234 19.000 0.225 0.000 1.036 226 A HN 0.048 nan 8.150 nan 0.000 0.510 227 P HA -0.114 nan 4.420 nan 0.000 0.225 227 P C 0.793 178.126 177.300 0.054 0.000 1.148 227 P CA 1.082 64.197 63.100 0.025 0.000 0.779 227 P CB -0.022 31.679 31.700 0.002 0.000 0.780 228 I N -6.626 114.000 120.570 0.093 0.000 4.009 228 I HA 0.516 4.687 4.170 0.002 0.000 0.331 228 I C 0.595 176.791 176.117 0.131 0.000 1.462 228 I CA -0.371 60.988 61.300 0.099 0.000 1.117 228 I CB -0.079 37.983 38.000 0.104 0.000 1.091 228 I HN -0.078 nan 8.210 nan 0.000 0.410 229 G N 1.390 110.289 108.800 0.166 0.000 2.795 229 G HA2 -0.260 3.702 3.960 0.002 0.000 0.664 229 G HA3 -0.260 3.702 3.960 0.002 0.000 0.664 229 G C -1.358 173.766 174.900 0.373 0.000 1.381 229 G CA -0.168 45.057 45.100 0.209 0.000 0.853 229 G HN 0.518 nan 8.290 nan 0.000 0.545 230 W N 1.704 123.087 121.300 0.138 0.000 2.968 230 W HA 0.539 5.200 4.660 0.002 0.000 0.337 230 W C -1.048 175.515 176.519 0.074 0.000 1.060 230 W CA -0.879 56.556 57.345 0.151 0.000 1.240 230 W CB 1.980 31.627 29.460 0.311 0.000 1.370 230 W HN 0.663 nan 8.180 nan 0.000 0.459 231 N N 6.371 124.657 118.700 -0.689 0.000 2.546 231 N HA 0.081 4.822 4.740 0.002 0.000 0.238 231 N C 1.271 176.286 175.510 -0.825 0.000 0.984 231 N CA -0.258 52.464 53.050 -0.547 0.000 0.935 231 N CB 0.942 39.212 38.487 -0.361 0.000 1.122 231 N HN 0.556 nan 8.380 nan 0.000 0.510 232 M N 2.331 121.643 119.600 -0.480 0.000 2.446 232 M HA -0.034 4.448 4.480 0.002 0.000 0.263 232 M C -0.091 176.103 176.300 -0.176 0.000 1.066 232 M CA 1.412 56.584 55.300 -0.214 0.000 1.087 232 M CB -0.144 32.483 32.600 0.045 0.000 1.406 232 M HN 0.241 nan 8.290 nan 0.000 0.459 233 K N 0.444 120.726 120.400 -0.197 0.000 2.444 233 K HA 0.075 4.396 4.320 0.002 0.000 0.193 233 K C -0.389 176.088 176.600 -0.204 0.000 1.024 233 K CA 0.181 56.379 56.287 -0.150 0.000 1.077 233 K CB 0.177 32.614 32.500 -0.105 0.000 0.833 233 K HN 0.293 nan 8.250 nan 0.000 0.517 234 D N 0.185 120.406 120.400 -0.298 0.000 2.462 234 D HA 0.251 4.892 4.640 0.002 0.000 0.245 234 D C 0.189 176.277 176.300 -0.353 0.000 1.122 234 D CA -0.352 53.458 54.000 -0.316 0.000 0.864 234 D CB 1.509 42.132 40.800 -0.296 0.000 1.098 234 D HN 0.039 nan 8.370 nan 0.000 0.541 235 A N 2.709 125.313 122.820 -0.360 0.000 2.167 235 A HA -0.045 4.276 4.320 0.002 0.000 0.214 235 A C 2.004 179.495 177.584 -0.154 0.000 1.151 235 A CA 1.350 53.239 52.037 -0.247 0.000 0.735 235 A CB -0.457 18.383 19.000 -0.267 0.000 0.802 235 A HN 0.590 nan 8.150 nan 0.000 0.467 236 T N -0.296 114.146 114.554 -0.187 0.000 2.788 236 T HA -0.048 4.303 4.350 0.002 0.000 0.268 236 T C -0.264 174.426 174.700 -0.016 0.000 1.044 236 T CA 1.578 63.645 62.100 -0.055 0.000 1.139 236 T CB -0.987 67.872 68.868 -0.015 0.000 0.867 236 T HN 0.337 nan 8.240 nan 0.000 0.454 237 P HA -0.003 nan 4.420 nan 0.000 0.218 237 P C 1.853 179.207 177.300 0.089 0.000 1.149 237 P CA 0.698 63.809 63.100 0.019 0.000 0.817 237 P CB -0.326 31.370 31.700 -0.006 0.000 0.785 238 V N -0.460 119.516 119.914 0.104 0.000 2.453 238 V HA -0.140 3.981 4.120 0.002 0.000 0.247 238 V C 2.077 178.235 176.094 0.107 0.000 1.048 238 V CA 2.132 64.517 62.300 0.142 0.000 1.049 238 V CB -1.389 30.553 31.823 0.198 0.000 0.672 238 V HN 0.066 nan 8.190 nan 0.000 0.457 239 A N 0.192 123.070 122.820 0.096 0.000 1.908 239 A HA -0.218 4.103 4.320 0.002 0.000 0.218 239 A C 2.269 179.900 177.584 0.079 0.000 1.181 239 A CA 2.179 54.276 52.037 0.101 0.000 0.627 239 A CB -0.576 18.501 19.000 0.129 0.000 0.818 239 A HN 0.647 nan 8.150 nan 0.000 0.445 240 K N -1.009 119.433 120.400 0.070 0.000 2.103 240 K HA -0.062 4.259 4.320 0.002 0.000 0.204 240 K C 2.054 178.695 176.600 0.068 0.000 1.052 240 K CA 1.584 57.907 56.287 0.061 0.000 0.945 240 K CB -0.312 32.217 32.500 0.048 0.000 0.722 240 K HN 0.469 nan 8.250 nan 0.000 0.443 241 T N 1.129 115.731 114.554 0.080 0.000 2.777 241 T HA -0.100 4.251 4.350 0.002 0.000 0.266 241 T C 2.044 176.788 174.700 0.074 0.000 1.040 241 T CA 1.133 63.283 62.100 0.083 0.000 1.141 241 T CB -0.184 68.743 68.868 0.097 0.000 0.868 241 T HN -0.066 nan 8.240 nan 0.000 0.444 242 V N 1.130 121.087 119.914 0.072 0.000 2.287 242 V HA -0.232 3.889 4.120 0.002 0.000 0.248 242 V C 2.852 178.987 176.094 0.068 0.000 1.053 242 V CA 1.469 63.809 62.300 0.067 0.000 1.027 242 V CB -0.919 30.947 31.823 0.071 0.000 0.646 242 V HN 0.604 nan 8.190 nan 0.000 0.447 243 C N 0.261 119.602 119.300 0.068 0.000 2.425 243 C HA -0.095 4.366 4.460 0.002 0.000 0.277 243 C C 3.104 178.147 174.990 0.088 0.000 1.280 243 C CA 0.706 59.766 59.018 0.069 0.000 1.744 243 C CB -1.433 26.343 27.740 0.060 0.000 1.989 243 C HN 0.643 nan 8.230 nan 0.000 0.491 244 A N 0.211 123.087 122.820 0.092 0.000 1.902 244 A HA -0.124 4.198 4.320 0.002 0.000 0.217 244 A C 2.121 179.780 177.584 0.125 0.000 1.181 244 A CA 1.482 53.591 52.037 0.120 0.000 0.623 244 A CB -0.582 18.479 19.000 0.103 0.000 0.818 244 A HN 0.624 nan 8.150 nan 0.000 0.443 245 L N -0.813 120.465 121.223 0.092 0.000 2.093 245 L HA -0.114 4.227 4.340 0.002 0.000 0.208 245 L C 2.385 179.296 176.870 0.068 0.000 1.085 245 L CA 0.789 55.674 54.840 0.075 0.000 0.755 245 L CB -0.374 41.719 42.059 0.058 0.000 0.904 245 L HN 0.370 nan 8.230 nan 0.000 0.435 246 L N -0.686 120.578 121.223 0.068 0.000 2.275 246 L HA -0.092 4.249 4.340 0.002 0.000 0.215 246 L C 1.804 178.709 176.870 0.059 0.000 1.119 246 L CA 0.214 55.088 54.840 0.057 0.000 0.790 246 L CB -0.427 41.664 42.059 0.053 0.000 0.919 246 L HN 0.333 nan 8.230 nan 0.000 0.443 247 S N -1.157 114.600 115.700 0.094 0.000 2.652 247 S HA 0.044 4.515 4.470 0.002 0.000 0.267 247 S C 0.642 175.263 174.600 0.036 0.000 1.201 247 S CA -0.575 57.697 58.200 0.120 0.000 0.996 247 S CB 0.754 64.117 63.200 0.271 0.000 1.054 247 S HN 0.121 nan 8.310 nan 0.000 0.561 248 D N -0.604 119.742 120.400 -0.090 0.000 2.328 248 D HA 0.099 4.740 4.640 0.002 0.000 0.226 248 D C 0.306 176.328 176.300 -0.463 0.000 1.066 248 D CA 0.297 54.119 54.000 -0.297 0.000 0.861 248 D CB -0.236 40.296 40.800 -0.447 0.000 0.912 248 D HN 0.674 nan 8.370 nan 0.000 0.521 249 W N 0.041 121.352 121.300 0.018 0.000 3.139 249 W HA 0.127 4.788 4.660 0.002 0.000 0.260 249 W C 0.370 176.902 176.519 0.021 0.000 1.312 249 W CA -0.241 57.116 57.345 0.019 0.000 1.606 249 W CB 0.573 30.046 29.460 0.020 0.000 1.118 249 W HN -0.161 nan 8.180 nan 0.000 0.675 250 L N 2.123 123.431 121.223 0.141 0.000 2.732 250 L HA 0.269 4.611 4.340 0.002 0.000 0.246 250 L C -1.614 175.277 176.870 0.033 0.000 1.407 250 L CA -1.972 52.927 54.840 0.097 0.000 0.861 250 L CB 0.324 42.444 42.059 0.101 0.000 1.161 250 L HN -0.186 nan 8.230 nan 0.000 0.510 251 P HA 0.058 nan 4.420 nan 0.000 0.241 251 P C 0.746 178.038 177.300 -0.014 0.000 1.191 251 P CA 0.435 63.513 63.100 -0.036 0.000 0.771 251 P CB 0.799 32.446 31.700 -0.088 0.000 0.929 252 A N -0.858 121.965 122.820 0.004 0.000 2.594 252 A HA 0.354 4.676 4.320 0.002 0.000 0.287 252 A C 0.307 177.900 177.584 0.015 0.000 1.227 252 A CA 0.035 52.077 52.037 0.007 0.000 0.952 252 A CB -0.186 18.820 19.000 0.010 0.000 1.161 252 A HN 0.002 nan 8.150 nan 0.000 0.524 253 T N 1.893 116.459 114.554 0.020 0.000 2.809 253 T HA 0.588 4.939 4.350 0.002 0.000 0.296 253 T C -0.410 174.300 174.700 0.018 0.000 1.015 253 T CA -0.111 62.003 62.100 0.023 0.000 0.954 253 T CB 1.152 70.041 68.868 0.035 0.000 0.950 253 T HN 0.407 nan 8.240 nan 0.000 0.450 254 T N -0.712 113.849 114.554 0.011 0.000 2.843 254 T HA 0.657 5.008 4.350 0.002 0.000 0.302 254 T C 0.856 175.554 174.700 -0.004 0.000 1.232 254 T CA -0.334 61.772 62.100 0.010 0.000 1.009 254 T CB 1.578 70.453 68.868 0.012 0.000 1.254 254 T HN 0.858 nan 8.240 nan 0.000 0.504 255 G N 0.687 109.485 108.800 -0.004 0.000 2.179 255 G HA2 -0.168 3.793 3.960 0.002 0.000 0.257 255 G HA3 -0.168 3.793 3.960 0.002 0.000 0.257 255 G C -0.286 174.590 174.900 -0.039 0.000 1.010 255 G CA 0.502 45.587 45.100 -0.025 0.000 0.736 255 G HN 0.961 nan 8.290 nan 0.000 0.513 256 D N -0.807 119.572 120.400 -0.035 0.000 2.525 256 D HA 0.766 5.407 4.640 0.002 0.000 0.249 256 D C 0.144 176.391 176.300 -0.087 0.000 1.072 256 D CA -0.571 53.406 54.000 -0.039 0.000 1.067 256 D CB 1.444 42.240 40.800 -0.007 0.000 1.282 256 D HN 0.136 nan 8.370 nan 0.000 0.587 257 I N 1.610 122.116 120.570 -0.106 0.000 2.499 257 I HA 0.286 4.457 4.170 0.002 0.000 0.288 257 I C -0.591 175.349 176.117 -0.294 0.000 1.048 257 I CA -0.697 60.436 61.300 -0.279 0.000 1.062 257 I CB 2.066 39.807 38.000 -0.431 0.000 1.238 257 I HN 0.130 nan 8.210 nan 0.000 0.426 258 I N 5.976 126.373 120.570 -0.288 0.000 2.354 258 I HA 0.254 4.425 4.170 0.002 0.000 0.292 258 I C -0.710 175.233 176.117 -0.290 0.000 0.989 258 I CA -0.683 60.532 61.300 -0.142 0.000 1.188 258 I CB 1.064 39.052 38.000 -0.020 0.000 1.342 258 I HN 0.419 nan 8.210 nan 0.000 0.457 259 Y N 4.333 124.618 120.300 -0.025 0.000 2.477 259 Y HA 0.436 4.987 4.550 0.002 0.000 0.349 259 Y C 0.789 176.725 175.900 0.060 0.000 0.977 259 Y CA -0.603 57.463 58.100 -0.056 0.000 1.214 259 Y CB 0.983 39.298 38.460 -0.242 0.000 1.124 259 Y HN 0.633 nan 8.280 nan 0.000 0.521 260 A N 3.257 126.167 122.820 0.149 0.000 3.000 260 A HA 0.345 4.667 4.320 0.002 0.000 0.315 260 A C 0.156 177.865 177.584 0.208 0.000 1.434 260 A CA -0.400 51.774 52.037 0.228 0.000 1.108 260 A CB -0.452 18.677 19.000 0.214 0.000 1.171 260 A HN 0.778 nan 8.150 nan 0.000 0.524 261 D N 0.192 120.702 120.400 0.183 0.000 2.530 261 D HA 0.175 4.816 4.640 0.002 0.000 0.253 261 D C 0.860 177.269 176.300 0.182 0.000 1.338 261 D CA 0.634 54.561 54.000 -0.122 0.000 0.806 261 D CB -0.476 40.470 40.800 0.244 0.000 1.160 261 D HN 1.106 nan 8.370 nan 0.000 0.514 262 G N 0.425 109.482 108.800 0.430 0.000 2.159 262 G HA2 -0.087 3.874 3.960 0.002 0.000 0.256 262 G HA3 -0.087 3.874 3.960 0.002 0.000 0.256 262 G C 1.273 176.306 174.900 0.221 0.000 0.977 262 G CA 0.656 46.017 45.100 0.434 0.000 0.652 262 G HN 1.428 nan 8.290 nan 0.000 0.531 263 G N -0.946 107.962 108.800 0.180 0.000 2.159 263 G HA2 0.085 4.046 3.960 0.002 0.000 0.256 263 G HA3 0.085 4.046 3.960 0.002 0.000 0.256 263 G C 1.728 176.579 174.900 -0.082 0.000 0.977 263 G CA 1.322 46.459 45.100 0.063 0.000 0.652 263 G HN 2.098 nan 8.290 nan 0.000 0.531 264 A N 0.613 123.352 122.820 -0.135 0.000 1.917 264 A HA -0.047 4.275 4.320 0.002 0.000 0.219 264 A C 1.814 179.133 177.584 -0.441 0.000 1.182 264 A CA 2.429 54.203 52.037 -0.438 0.000 0.633 264 A CB -0.828 17.492 19.000 -1.133 0.000 0.819 264 A HN 1.763 nan 8.150 nan 0.000 0.448 265 H N -1.009 117.803 119.070 -0.429 0.000 2.563 265 H HA 0.067 4.625 4.556 0.002 0.000 0.272 265 H C 1.360 176.499 175.328 -0.315 0.000 1.005 265 H CA 1.497 57.312 56.048 -0.387 0.000 1.171 265 H CB -0.485 29.049 29.762 -0.380 0.000 1.351 265 H HN 0.427 nan 8.280 nan 0.000 0.602 266 T N -2.923 111.207 114.554 -0.707 0.000 3.069 266 T HA 0.140 4.491 4.350 0.002 0.000 0.252 266 T C 0.367 174.868 174.700 -0.332 0.000 1.053 266 T CA -0.519 61.220 62.100 -0.601 0.000 0.964 266 T CB 0.232 68.802 68.868 -0.497 0.000 1.005 266 T HN 0.213 nan 8.240 nan 0.000 0.532 267 Q N 0.620 120.242 119.800 -0.296 0.000 2.304 267 Q HA 0.447 4.789 4.340 0.002 0.000 0.270 267 Q C 0.125 176.004 176.000 -0.202 0.000 1.035 267 Q CA -0.601 55.075 55.803 -0.213 0.000 0.781 267 Q CB 2.451 31.078 28.738 -0.186 0.000 1.261 267 Q HN 0.149 nan 8.270 nan 0.000 0.444 268 L N 2.346 123.477 121.223 -0.154 0.000 2.095 268 L HA 0.204 4.545 4.340 0.002 0.000 0.204 268 L C -0.047 176.750 176.870 -0.123 0.000 1.080 268 L CA 1.665 56.425 54.840 -0.134 0.000 0.759 268 L CB 0.276 42.274 42.059 -0.102 0.000 0.914 268 L HN 0.632 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.341 4.340 0.002 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502