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 1p44_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.880 68.868 0.019 0.000 0.612 3 G N 0.078 108.900 108.800 0.036 0.000 2.541 3 G HA2 0.265 4.224 3.960 -0.002 0.000 0.686 3 G HA3 0.265 4.224 3.960 -0.002 0.000 0.686 3 G C 0.527 175.464 174.900 0.063 0.000 1.286 3 G CA 0.010 45.133 45.100 0.039 0.000 0.894 3 G HN 1.519 nan 8.290 nan 0.000 0.575 4 L N -0.854 120.409 121.223 0.067 0.000 2.127 4 L HA 0.238 4.577 4.340 -0.002 0.000 0.203 4 L C 1.984 178.922 176.870 0.113 0.000 1.080 4 L CA 1.192 56.096 54.840 0.107 0.000 0.768 4 L CB -0.195 41.919 42.059 0.090 0.000 0.924 4 L HN 0.465 nan 8.230 nan 0.000 0.444 5 L N -0.213 121.054 121.223 0.074 0.000 2.741 5 L HA 0.184 4.524 4.340 -0.002 0.000 0.237 5 L C 0.049 176.943 176.870 0.041 0.000 1.178 5 L CA -0.022 54.852 54.840 0.058 0.000 0.973 5 L CB -0.588 41.498 42.059 0.044 0.000 1.255 5 L HN 0.056 nan 8.230 nan 0.000 0.498 6 D N 0.881 121.307 120.400 0.044 0.000 2.570 6 D HA 0.284 4.923 4.640 -0.002 0.000 0.243 6 D C 1.511 177.825 176.300 0.024 0.000 1.171 6 D CA 1.758 55.777 54.000 0.032 0.000 0.879 6 D CB 0.344 41.166 40.800 0.037 0.000 1.143 6 D HN 0.393 nan 8.370 nan 0.000 0.511 7 G N 3.334 112.144 108.800 0.016 0.000 2.268 7 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.240 7 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.240 7 G C 0.376 175.281 174.900 0.008 0.000 1.010 7 G CA 0.195 45.301 45.100 0.011 0.000 0.618 7 G HN 0.592 nan 8.290 nan 0.000 0.516 8 K N 0.824 121.230 120.400 0.011 0.000 2.270 8 K HA 0.507 4.826 4.320 -0.002 0.000 0.276 8 K C 0.426 177.030 176.600 0.006 0.000 1.023 8 K CA -0.218 56.075 56.287 0.009 0.000 0.955 8 K CB 0.620 33.128 32.500 0.014 0.000 0.975 8 K HN 0.217 nan 8.250 nan 0.000 0.471 9 R N 2.924 123.425 120.500 0.003 0.000 2.229 9 R HA 0.409 4.749 4.340 -0.002 0.000 0.332 9 R C -0.409 175.892 176.300 0.000 0.000 0.989 9 R CA -0.339 55.761 56.100 -0.000 0.000 0.842 9 R CB 0.692 30.991 30.300 -0.002 0.000 1.119 9 R HN 0.461 nan 8.270 nan 0.000 0.456 10 I N 3.790 124.360 120.570 -0.000 0.000 2.569 10 I HA 0.321 4.490 4.170 -0.002 0.000 0.296 10 I C -0.602 175.515 176.117 -0.001 0.000 1.028 10 I CA -1.044 60.258 61.300 0.002 0.000 1.082 10 I CB 2.271 40.276 38.000 0.008 0.000 1.264 10 I HN 0.394 nan 8.210 nan 0.000 0.429 11 L N 7.016 128.239 121.223 0.001 0.000 2.272 11 L HA 0.581 4.920 4.340 -0.002 0.000 0.289 11 L C -1.038 175.837 176.870 0.007 0.000 1.032 11 L CA -0.440 54.399 54.840 -0.001 0.000 0.810 11 L CB 1.233 43.289 42.059 -0.005 0.000 1.205 11 L HN 0.313 nan 8.230 nan 0.000 0.422 12 V N 3.869 123.784 119.914 0.003 0.000 2.667 12 V HA 0.722 4.841 4.120 -0.002 0.000 0.308 12 V C -0.079 176.018 176.094 0.003 0.000 1.048 12 V CA -0.262 62.043 62.300 0.008 0.000 0.928 12 V CB 1.928 33.749 31.823 -0.003 0.000 1.004 12 V HN 0.933 nan 8.190 nan 0.000 0.444 13 S N 1.234 116.936 115.700 0.003 0.000 2.671 13 S HA 0.844 5.313 4.470 -0.002 0.000 0.277 13 S C 0.482 175.071 174.600 -0.020 0.000 1.165 13 S CA 0.206 58.397 58.200 -0.016 0.000 0.822 13 S CB 1.663 64.834 63.200 -0.048 0.000 1.150 13 S HN 2.227 nan 8.310 nan 0.000 0.479 14 G N 0.134 108.914 108.800 -0.035 0.000 2.241 14 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.244 14 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.244 14 G C 0.129 175.041 174.900 0.019 0.000 0.998 14 G CA -0.023 45.060 45.100 -0.028 0.000 0.621 14 G HN 0.983 nan 8.290 nan 0.000 0.519 15 I N 0.354 120.951 120.570 0.043 0.000 2.872 15 I HA 0.287 4.457 4.170 -0.002 0.000 0.291 15 I C 1.453 177.606 176.117 0.060 0.000 1.216 15 I CA 0.972 62.318 61.300 0.075 0.000 1.424 15 I CB 0.812 38.879 38.000 0.112 0.000 1.351 15 I HN 0.185 nan 8.210 nan 0.000 0.592 16 I N 2.324 122.921 120.570 0.044 0.000 5.347 16 I HA -0.017 4.152 4.170 -0.002 0.000 0.346 16 I C 0.350 176.457 176.117 -0.016 0.000 1.177 16 I CA 0.789 62.107 61.300 0.029 0.000 1.553 16 I CB 0.648 38.672 38.000 0.039 0.000 1.757 16 I HN 0.794 nan 8.210 nan 0.000 0.603 17 T N -2.213 112.303 114.554 -0.064 0.000 2.804 17 T HA 0.392 4.741 4.350 -0.002 0.000 0.290 17 T C 0.066 174.530 174.700 -0.395 0.000 1.099 17 T CA 0.198 62.200 62.100 -0.163 0.000 1.011 17 T CB 1.317 70.110 68.868 -0.126 0.000 1.291 17 T HN 0.114 nan 8.240 nan 0.000 0.523 18 D N -0.188 119.844 120.400 -0.613 0.000 2.340 18 D HA 0.058 4.697 4.640 -0.002 0.000 0.220 18 D C 1.669 177.455 176.300 -0.856 0.000 1.039 18 D CA 0.706 53.876 54.000 -1.384 0.000 0.866 18 D CB -0.118 40.066 40.800 -1.028 0.000 0.913 18 D HN 0.493 nan 8.370 nan 0.000 0.523 19 S N -0.559 114.928 115.700 -0.354 0.000 2.502 19 S HA 0.071 4.540 4.470 -0.002 0.000 0.215 19 S C 0.804 175.436 174.600 0.054 0.000 1.009 19 S CA -0.205 57.967 58.200 -0.048 0.000 0.908 19 S CB -0.484 62.699 63.200 -0.029 0.000 0.801 19 S HN 0.209 nan 8.310 nan 0.000 0.505 20 S N 1.536 117.223 115.700 -0.022 0.000 2.564 20 S HA 0.392 4.861 4.470 -0.002 0.000 0.278 20 S C 1.295 175.991 174.600 0.159 0.000 1.333 20 S CA -0.657 57.582 58.200 0.066 0.000 1.048 20 S CB 0.071 63.295 63.200 0.041 0.000 0.900 20 S HN 0.380 nan 8.310 nan 0.000 0.505 21 I N 1.933 122.617 120.570 0.191 0.000 2.145 21 I HA -0.316 3.853 4.170 -0.002 0.000 0.244 21 I C 2.847 179.080 176.117 0.193 0.000 1.075 21 I CA 1.888 63.328 61.300 0.234 0.000 1.332 21 I CB -1.059 37.038 38.000 0.160 0.000 1.033 21 I HN 0.861 nan 8.210 nan 0.000 0.410 22 A N 0.492 123.391 122.820 0.132 0.000 2.032 22 A HA -0.270 4.049 4.320 -0.002 0.000 0.221 22 A C 2.231 179.866 177.584 0.084 0.000 1.165 22 A CA 1.665 53.760 52.037 0.097 0.000 0.645 22 A CB -0.995 18.047 19.000 0.070 0.000 0.807 22 A HN 0.533 nan 8.150 nan 0.000 0.453 23 F N 0.115 120.011 119.950 -0.089 0.000 2.146 23 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 23 F C 2.428 178.106 175.800 -0.202 0.000 1.096 23 F CA 2.078 59.968 58.000 -0.182 0.000 1.275 23 F CB -0.260 38.560 39.000 -0.300 0.000 1.008 23 F HN 0.366 nan 8.300 nan 0.000 0.480 24 H N 0.308 119.494 119.070 0.193 0.000 2.423 24 H HA -0.058 4.497 4.556 -0.002 0.000 0.297 24 H C 2.491 177.805 175.328 -0.024 0.000 1.075 24 H CA 1.801 57.891 56.048 0.070 0.000 1.342 24 H CB -0.445 29.396 29.762 0.132 0.000 1.395 24 H HN 0.367 nan 8.280 nan 0.000 0.530 25 I N 0.597 121.222 120.570 0.091 0.000 2.179 25 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 25 I C 2.790 178.894 176.117 -0.022 0.000 1.088 25 I CA 1.025 62.354 61.300 0.048 0.000 1.357 25 I CB -0.304 37.731 38.000 0.059 0.000 1.051 25 I HN 0.143 nan 8.210 nan 0.000 0.409 26 A N 0.764 123.532 122.820 -0.086 0.000 1.933 26 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 26 A C 2.429 179.905 177.584 -0.180 0.000 1.175 26 A CA 1.815 53.773 52.037 -0.131 0.000 0.628 26 A CB -0.671 18.226 19.000 -0.172 0.000 0.814 26 A HN 0.391 nan 8.150 nan 0.000 0.444 27 R N -0.283 120.050 120.500 -0.278 0.000 2.096 27 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 27 R C 1.708 177.949 176.300 -0.098 0.000 1.127 27 R CA 1.851 57.804 56.100 -0.245 0.000 0.968 27 R CB -0.335 29.786 30.300 -0.297 0.000 0.861 27 R HN 0.304 nan 8.270 nan 0.000 0.440 28 V N 0.895 120.781 119.914 -0.046 0.000 2.488 28 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 28 V C 2.489 178.577 176.094 -0.010 0.000 1.046 28 V CA 1.544 63.839 62.300 -0.009 0.000 1.053 28 V CB -0.512 31.323 31.823 0.020 0.000 0.679 28 V HN 0.507 nan 8.190 nan 0.000 0.458 29 A N -0.462 122.347 122.820 -0.018 0.000 1.902 29 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 29 A C 2.224 179.798 177.584 -0.017 0.000 1.181 29 A CA 1.849 53.881 52.037 -0.009 0.000 0.623 29 A CB -0.418 18.576 19.000 -0.010 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.443 30 Q N -0.649 119.127 119.800 -0.040 0.000 2.046 30 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 30 Q C 1.867 177.853 176.000 -0.024 0.000 0.975 30 Q CA 1.487 57.268 55.803 -0.037 0.000 0.836 30 Q CB -0.200 28.502 28.738 -0.061 0.000 0.896 30 Q HN 0.758 nan 8.270 nan 0.000 0.428 31 E N 0.359 120.544 120.200 -0.025 0.000 2.331 31 E HA -0.167 4.182 4.350 -0.002 0.000 0.199 31 E C 0.973 177.573 176.600 -0.001 0.000 1.008 31 E CA 0.609 57.002 56.400 -0.012 0.000 0.843 31 E CB 0.193 29.888 29.700 -0.009 0.000 0.761 31 E HN 0.223 nan 8.360 nan 0.000 0.507 32 Q N -0.470 119.332 119.800 0.003 0.000 2.211 32 Q HA 0.152 4.491 4.340 -0.002 0.000 0.231 32 Q C 0.291 176.300 176.000 0.016 0.000 0.865 32 Q CA 0.225 56.037 55.803 0.015 0.000 0.997 32 Q CB 0.853 29.605 28.738 0.024 0.000 1.101 32 Q HN 0.296 nan 8.270 nan 0.000 0.468 33 G N 1.285 110.089 108.800 0.008 0.000 2.372 33 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.297 33 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.297 33 G C -0.056 174.850 174.900 0.009 0.000 1.005 33 G CA 0.453 45.557 45.100 0.008 0.000 1.173 33 G HN 0.525 nan 8.290 nan 0.000 0.511 34 A N 0.216 123.038 122.820 0.004 0.000 2.380 34 A HA 0.874 5.193 4.320 -0.002 0.000 0.315 34 A C -0.106 177.476 177.584 -0.004 0.000 1.101 34 A CA -0.592 51.447 52.037 0.004 0.000 0.771 34 A CB 1.742 20.746 19.000 0.007 0.000 1.287 34 A HN 0.415 nan 8.150 nan 0.000 0.436 35 Q N 1.151 120.949 119.800 -0.004 0.000 2.307 35 Q HA 0.614 4.954 4.340 -0.002 0.000 0.262 35 Q C -1.264 174.729 176.000 -0.010 0.000 0.961 35 Q CA -0.204 55.594 55.803 -0.008 0.000 0.882 35 Q CB 1.274 30.008 28.738 -0.006 0.000 1.264 35 Q HN 0.702 nan 8.270 nan 0.000 0.446 36 L N 1.677 122.890 121.223 -0.017 0.000 2.365 36 L HA 0.751 5.090 4.340 -0.002 0.000 0.267 36 L C -0.383 176.478 176.870 -0.016 0.000 1.033 36 L CA -1.147 53.682 54.840 -0.018 0.000 0.802 36 L CB 1.708 43.750 42.059 -0.029 0.000 1.267 36 L HN 0.218 nan 8.230 nan 0.000 0.457 37 V N 2.142 122.047 119.914 -0.014 0.000 2.655 37 V HA 0.409 4.528 4.120 -0.002 0.000 0.301 37 V C -0.461 175.626 176.094 -0.012 0.000 1.082 37 V CA -0.398 61.895 62.300 -0.013 0.000 0.899 37 V CB 1.954 33.770 31.823 -0.011 0.000 1.014 37 V HN 0.469 nan 8.190 nan 0.000 0.429 38 L N 3.921 125.138 121.223 -0.010 0.000 2.334 38 L HA 0.869 5.209 4.340 -0.002 0.000 0.273 38 L C 0.258 177.127 176.870 -0.002 0.000 1.013 38 L CA -0.493 54.344 54.840 -0.005 0.000 0.816 38 L CB 2.385 44.443 42.059 -0.002 0.000 1.278 38 L HN 0.780 nan 8.230 nan 0.000 0.431 39 T N -1.229 113.327 114.554 0.002 0.000 2.863 39 T HA 0.823 5.172 4.350 -0.002 0.000 0.285 39 T C -0.207 174.508 174.700 0.025 0.000 1.009 39 T CA -0.652 61.452 62.100 0.006 0.000 0.989 39 T CB 2.137 71.006 68.868 0.002 0.000 1.004 39 T HN 0.784 nan 8.240 nan 0.000 0.455 40 G N 1.075 109.903 108.800 0.046 0.000 2.733 40 G HA2 0.654 4.613 3.960 -0.002 0.000 0.288 40 G HA3 0.654 4.613 3.960 -0.002 0.000 0.288 40 G C -1.453 173.553 174.900 0.177 0.000 1.373 40 G CA -0.840 44.312 45.100 0.086 0.000 0.895 40 G HN 0.576 nan 8.290 nan 0.000 0.479 41 F N 0.223 120.162 119.950 -0.019 0.000 2.364 41 F HA 0.278 4.806 4.527 0.000 0.000 0.242 41 F C 2.177 177.966 175.800 -0.018 0.000 0.885 41 F CA -0.088 57.900 58.000 -0.020 0.000 1.095 41 F CB 0.443 39.420 39.000 -0.038 0.000 2.077 41 F HN 0.553 nan 8.300 nan 0.000 0.628 42 D N 0.603 120.595 120.400 -0.679 0.000 2.103 42 D HA -0.242 4.397 4.640 -0.002 0.000 0.190 42 D C 1.084 177.255 176.300 -0.214 0.000 0.997 42 D CA 1.520 55.203 54.000 -0.530 0.000 0.833 42 D CB -0.990 39.395 40.800 -0.693 0.000 0.961 42 D HN 0.381 nan 8.370 nan 0.000 0.447 43 R N 0.663 121.084 120.500 -0.133 0.000 5.015 43 R HA 0.130 4.469 4.340 -0.002 0.000 0.181 43 R C 1.429 177.708 176.300 -0.036 0.000 2.160 43 R CA -0.261 55.799 56.100 -0.066 0.000 1.752 43 R CB -0.596 29.683 30.300 -0.035 0.000 1.324 43 R HN 0.355 nan 8.270 nan 0.000 0.820 44 L N 0.069 121.266 121.223 -0.043 0.000 2.081 44 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 44 L C 2.311 179.171 176.870 -0.017 0.000 1.080 44 L CA 1.677 56.504 54.840 -0.022 0.000 0.754 44 L CB -0.306 41.735 42.059 -0.030 0.000 0.893 44 L HN 0.416 nan 8.230 nan 0.000 0.433 45 R N -0.295 120.189 120.500 -0.026 0.000 2.096 45 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 45 R C 2.241 178.533 176.300 -0.014 0.000 1.127 45 R CA 1.244 57.331 56.100 -0.020 0.000 0.968 45 R CB -0.359 29.926 30.300 -0.025 0.000 0.861 45 R HN 0.362 nan 8.270 nan 0.000 0.440 46 L N 0.839 122.053 121.223 -0.015 0.000 2.049 46 L HA -0.067 4.272 4.340 -0.002 0.000 0.203 46 L C 2.222 179.091 176.870 -0.002 0.000 1.074 46 L CA 1.161 55.994 54.840 -0.011 0.000 0.749 46 L CB -0.122 41.928 42.059 -0.015 0.000 0.907 46 L HN 0.096 nan 8.230 nan 0.000 0.439 47 I N -0.311 120.263 120.570 0.006 0.000 2.315 47 I HA -0.331 3.838 4.170 -0.002 0.000 0.251 47 I C 2.577 178.711 176.117 0.028 0.000 1.125 47 I CA 0.833 62.147 61.300 0.023 0.000 1.392 47 I CB -0.511 37.511 38.000 0.035 0.000 1.065 47 I HN 0.472 nan 8.210 nan 0.000 0.424 48 Q N 0.805 120.614 119.800 0.016 0.000 2.030 48 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 48 Q C 2.287 178.301 176.000 0.022 0.000 0.986 48 Q CA 1.744 57.557 55.803 0.016 0.000 0.843 48 Q CB -0.421 28.320 28.738 0.004 0.000 0.904 48 Q HN 0.500 nan 8.270 nan 0.000 0.420 49 R N -0.019 120.489 120.500 0.014 0.000 2.094 49 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 49 R C 2.285 178.603 176.300 0.030 0.000 1.137 49 R CA 1.646 57.755 56.100 0.014 0.000 0.943 49 R CB -0.362 29.938 30.300 -0.001 0.000 0.850 49 R HN 0.148 nan 8.270 nan 0.000 0.433 50 I N 1.195 121.780 120.570 0.026 0.000 2.118 50 I HA -0.312 3.857 4.170 -0.002 0.000 0.241 50 I C 2.588 178.815 176.117 0.184 0.000 1.070 50 I CA 2.328 63.655 61.300 0.045 0.000 1.327 50 I CB -0.931 37.065 38.000 -0.007 0.000 1.034 50 I HN 0.447 nan 8.210 nan 0.000 0.405 51 T N -2.126 112.521 114.554 0.156 0.000 2.897 51 T HA -0.151 4.198 4.350 -0.002 0.000 0.271 51 T C 1.045 175.800 174.700 0.091 0.000 1.084 51 T CA 1.148 63.330 62.100 0.137 0.000 1.123 51 T CB -0.591 68.318 68.868 0.068 0.000 0.865 51 T HN 0.237 nan 8.240 nan 0.000 0.496 52 D N 1.390 121.835 120.400 0.076 0.000 2.856 52 D HA 0.164 4.803 4.640 -0.002 0.000 0.242 52 D C 1.239 177.579 176.300 0.067 0.000 1.226 52 D CA 0.006 54.036 54.000 0.051 0.000 0.855 52 D CB 0.195 41.014 40.800 0.032 0.000 1.065 52 D HN 0.338 nan 8.370 nan 0.000 0.462 53 R N -0.739 119.825 120.500 0.107 0.000 2.635 53 R HA 0.188 4.527 4.340 -0.002 0.000 0.241 53 R C 0.820 177.182 176.300 0.103 0.000 0.941 53 R CA -0.206 55.974 56.100 0.134 0.000 1.014 53 R CB 0.488 30.923 30.300 0.225 0.000 1.517 53 R HN 0.156 nan 8.270 nan 0.000 0.594 54 L N 3.722 124.969 121.223 0.041 0.000 2.503 54 L HA 0.012 4.351 4.340 -0.002 0.000 0.287 54 L C -0.786 176.059 176.870 -0.041 0.000 1.252 54 L CA -0.611 54.176 54.840 -0.089 0.000 0.835 54 L CB 0.138 42.120 42.059 -0.128 0.000 1.099 54 L HN -0.069 nan 8.230 nan 0.000 0.516 55 P HA 0.012 nan 4.420 nan 0.000 0.237 55 P C -0.214 177.072 177.300 -0.024 0.000 1.178 55 P CA 0.742 63.825 63.100 -0.029 0.000 0.766 55 P CB 0.397 32.077 31.700 -0.033 0.000 0.876 56 A N -0.089 122.712 122.820 -0.032 0.000 2.608 56 A HA 0.514 4.833 4.320 -0.002 0.000 0.292 56 A C -0.954 176.617 177.584 -0.023 0.000 1.066 56 A CA -0.945 51.079 52.037 -0.023 0.000 0.676 56 A CB 1.089 20.076 19.000 -0.023 0.000 1.277 56 A HN 0.028 nan 8.150 nan 0.000 0.413 57 K N 0.582 120.973 120.400 -0.015 0.000 2.270 57 K HA 0.735 5.054 4.320 -0.002 0.000 0.276 57 K C -0.230 176.361 176.600 -0.015 0.000 1.023 57 K CA 0.268 56.547 56.287 -0.012 0.000 0.955 57 K CB 1.385 33.881 32.500 -0.007 0.000 0.975 57 K HN 1.513 nan 8.250 nan 0.000 0.471 58 A N 3.536 126.347 122.820 -0.015 0.000 2.459 58 A HA 0.424 4.743 4.320 -0.002 0.000 0.296 58 A C -2.663 174.914 177.584 -0.012 0.000 1.039 58 A CA -1.580 50.448 52.037 -0.016 0.000 0.698 58 A CB 0.923 19.910 19.000 -0.023 0.000 1.261 58 A HN 0.724 nan 8.150 nan 0.000 0.405 59 P HA 0.217 nan 4.420 nan 0.000 0.266 59 P C -0.793 176.501 177.300 -0.011 0.000 1.195 59 P CA 0.067 63.160 63.100 -0.011 0.000 0.768 59 P CB 0.729 32.422 31.700 -0.012 0.000 0.838 60 L N 4.188 125.405 121.223 -0.011 0.000 2.324 60 L HA 0.317 4.656 4.340 -0.002 0.000 0.274 60 L C -0.487 176.373 176.870 -0.017 0.000 1.012 60 L CA -0.430 54.405 54.840 -0.009 0.000 0.859 60 L CB 0.317 42.375 42.059 -0.002 0.000 1.224 60 L HN 0.195 nan 8.230 nan 0.000 0.429 61 L N 2.465 123.675 121.223 -0.021 0.000 2.399 61 L HA 0.533 4.872 4.340 -0.002 0.000 0.265 61 L C 0.328 177.172 176.870 -0.043 0.000 1.089 61 L CA -0.745 54.072 54.840 -0.039 0.000 0.802 61 L CB 1.079 43.112 42.059 -0.042 0.000 1.180 61 L HN 0.559 nan 8.230 nan 0.000 0.454 62 E N 1.390 121.539 120.200 -0.086 0.000 2.266 62 E HA 0.452 4.801 4.350 -0.002 0.000 0.277 62 E C -1.517 175.025 176.600 -0.098 0.000 1.018 62 E CA -0.656 55.691 56.400 -0.089 0.000 0.840 62 E CB 1.615 31.221 29.700 -0.156 0.000 1.082 62 E HN 0.343 nan 8.360 nan 0.000 0.395 63 L N 4.827 126.086 121.223 0.060 0.000 2.666 63 L HA 0.230 4.569 4.340 -0.002 0.000 0.258 63 L C -1.673 175.372 176.870 0.292 0.000 0.991 63 L CA -0.419 54.512 54.840 0.152 0.000 0.916 63 L CB 1.537 43.636 42.059 0.066 0.000 1.199 63 L HN 0.388 nan 8.230 nan 0.000 0.439 64 D N 2.839 123.533 120.400 0.489 0.000 2.317 64 D HA 0.219 4.858 4.640 -0.002 0.000 0.234 64 D C 1.253 177.622 176.300 0.116 0.000 1.112 64 D CA -0.124 54.093 54.000 0.362 0.000 0.840 64 D CB 1.785 42.833 40.800 0.413 0.000 1.078 64 D HN 0.379 nan 8.370 nan 0.000 0.486 65 V N 1.946 121.840 119.914 -0.033 0.000 3.078 65 V HA -0.152 3.967 4.120 -0.002 0.000 0.265 65 V C 1.512 177.580 176.094 -0.044 0.000 1.122 65 V CA 1.222 63.515 62.300 -0.011 0.000 1.141 65 V CB -0.738 31.073 31.823 -0.021 0.000 0.735 65 V HN 0.523 nan 8.190 nan 0.000 0.498 66 Q N 0.942 120.654 119.800 -0.148 0.000 2.398 66 Q HA 0.112 4.451 4.340 -0.002 0.000 0.204 66 Q C 0.957 176.903 176.000 -0.090 0.000 0.932 66 Q CA 0.312 55.975 55.803 -0.234 0.000 0.916 66 Q CB 0.037 28.591 28.738 -0.307 0.000 1.024 66 Q HN 0.821 nan 8.270 nan 0.000 0.504 67 N N 1.377 120.011 118.700 -0.111 0.000 2.482 67 N HA -0.021 4.718 4.740 -0.002 0.000 0.242 67 N C 0.486 175.951 175.510 -0.073 0.000 1.100 67 N CA -0.151 52.781 53.050 -0.197 0.000 0.946 67 N CB 0.622 38.728 38.487 -0.635 0.000 1.227 67 N HN -0.019 nan 8.380 nan 0.000 0.508 68 E N 2.257 122.455 120.200 -0.004 0.000 2.331 68 E HA -0.239 4.110 4.350 -0.002 0.000 0.199 68 E C 1.345 177.973 176.600 0.048 0.000 1.008 68 E CA 1.233 57.663 56.400 0.050 0.000 0.843 68 E CB 0.159 29.893 29.700 0.055 0.000 0.761 68 E HN 0.744 nan 8.360 nan 0.000 0.507 69 E N -1.469 118.741 120.200 0.017 0.000 2.122 69 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 69 E C 1.457 178.154 176.600 0.161 0.000 0.977 69 E CA 0.549 56.986 56.400 0.062 0.000 0.820 69 E CB -0.028 29.695 29.700 0.038 0.000 0.770 69 E HN 0.371 nan 8.360 nan 0.000 0.462 70 H N 0.308 119.397 119.070 0.031 0.000 2.321 70 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 70 H C 1.961 177.306 175.328 0.028 0.000 1.087 70 H CA 1.001 57.066 56.048 0.029 0.000 1.319 70 H CB -0.313 29.471 29.762 0.037 0.000 1.379 70 H HN 0.165 nan 8.280 nan 0.000 0.501 71 L N 0.584 121.913 121.223 0.176 0.000 2.081 71 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 71 L C 2.389 179.303 176.870 0.073 0.000 1.080 71 L CA 1.729 56.632 54.840 0.105 0.000 0.754 71 L CB -1.411 40.707 42.059 0.097 0.000 0.893 71 L HN 0.265 nan 8.230 nan 0.000 0.433 72 A N -1.701 121.165 122.820 0.076 0.000 2.209 72 A HA -0.029 4.290 4.320 -0.002 0.000 0.212 72 A C 2.100 179.711 177.584 0.045 0.000 1.158 72 A CA 1.306 53.375 52.037 0.054 0.000 0.742 72 A CB -0.368 18.664 19.000 0.052 0.000 0.790 72 A HN 0.538 nan 8.150 nan 0.000 0.472 73 S N -1.555 114.175 115.700 0.050 0.000 2.549 73 S HA 0.238 4.707 4.470 -0.002 0.000 0.225 73 S C 1.546 176.154 174.600 0.013 0.000 1.039 73 S CA 0.022 58.240 58.200 0.030 0.000 0.942 73 S CB -0.420 62.799 63.200 0.030 0.000 0.881 73 S HN 0.338 nan 8.310 nan 0.000 0.503 74 L N 1.925 123.159 121.223 0.018 0.000 1.963 74 L HA -0.246 4.093 4.340 -0.002 0.000 0.220 74 L C 3.102 179.969 176.870 -0.004 0.000 1.076 74 L CA 2.058 56.900 54.840 0.003 0.000 0.772 74 L CB -0.976 41.089 42.059 0.010 0.000 0.892 74 L HN 0.505 nan 8.230 nan 0.000 0.435 75 A N -0.200 122.619 122.820 -0.002 0.000 1.927 75 A HA -0.230 4.089 4.320 -0.002 0.000 0.220 75 A C 2.270 179.852 177.584 -0.003 0.000 1.185 75 A CA 2.160 54.194 52.037 -0.006 0.000 0.639 75 A CB -1.354 17.644 19.000 -0.004 0.000 0.820 75 A HN 0.574 nan 8.150 nan 0.000 0.451 76 G N -0.836 107.964 108.800 0.000 0.000 2.464 76 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.214 76 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.214 76 G C 1.703 176.599 174.900 -0.005 0.000 1.218 76 G CA 0.865 45.965 45.100 -0.000 0.000 0.794 76 G HN 0.568 nan 8.290 nan 0.000 0.542 77 R N -0.188 120.306 120.500 -0.010 0.000 2.113 77 R HA -0.120 4.219 4.340 -0.002 0.000 0.244 77 R C 2.660 178.951 176.300 -0.015 0.000 1.142 77 R CA 1.551 57.641 56.100 -0.016 0.000 0.953 77 R CB -0.889 29.394 30.300 -0.027 0.000 0.860 77 R HN 0.289 nan 8.270 nan 0.000 0.438 78 V N 0.554 120.459 119.914 -0.014 0.000 2.332 78 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 78 V C 2.202 178.290 176.094 -0.009 0.000 1.055 78 V CA 2.288 64.580 62.300 -0.012 0.000 1.038 78 V CB -0.684 31.132 31.823 -0.013 0.000 0.651 78 V HN 0.436 nan 8.190 nan 0.000 0.450 79 T N -0.671 113.879 114.554 -0.007 0.000 2.822 79 T HA -0.230 4.119 4.350 -0.002 0.000 0.270 79 T C 1.793 176.490 174.700 -0.004 0.000 1.064 79 T CA 1.767 63.864 62.100 -0.004 0.000 1.131 79 T CB -0.204 68.663 68.868 -0.001 0.000 0.858 79 T HN 0.627 nan 8.240 nan 0.000 0.483 80 E N 0.429 120.625 120.200 -0.007 0.000 2.076 80 E HA 0.067 4.416 4.350 -0.002 0.000 0.190 80 E C 2.595 179.190 176.600 -0.008 0.000 0.979 80 E CA 0.725 57.121 56.400 -0.007 0.000 0.807 80 E CB -0.166 29.529 29.700 -0.009 0.000 0.761 80 E HN 0.441 nan 8.360 nan 0.000 0.454 81 A N 1.701 124.515 122.820 -0.010 0.000 1.865 81 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 81 A C 2.271 179.851 177.584 -0.008 0.000 1.191 81 A CA 1.843 53.874 52.037 -0.010 0.000 0.623 81 A CB -0.825 18.168 19.000 -0.012 0.000 0.826 81 A HN 0.420 nan 8.150 nan 0.000 0.444 82 I N -4.409 116.157 120.570 -0.007 0.000 3.035 82 I HA 0.477 4.646 4.170 -0.002 0.000 0.271 82 I C 0.972 177.087 176.117 -0.004 0.000 1.190 82 I CA 0.507 61.803 61.300 -0.005 0.000 1.472 82 I CB -0.430 37.567 38.000 -0.005 0.000 1.116 82 I HN 0.560 nan 8.210 nan 0.000 0.443 83 G N 1.588 110.386 108.800 -0.004 0.000 2.697 83 G HA2 0.177 4.136 3.960 -0.002 0.000 0.686 83 G HA3 0.177 4.136 3.960 -0.002 0.000 0.686 83 G C -0.221 174.679 174.900 -0.001 0.000 1.179 83 G CA -0.595 44.504 45.100 -0.002 0.000 0.765 83 G HN 0.789 nan 8.290 nan 0.000 0.649 84 A N 0.224 123.044 122.820 -0.000 0.000 2.555 84 A HA 0.654 4.973 4.320 -0.002 0.000 0.233 84 A C 2.096 179.681 177.584 0.002 0.000 1.060 84 A CA 2.319 54.357 52.037 0.001 0.000 0.759 84 A CB -0.020 18.981 19.000 0.002 0.000 0.995 84 A HN 2.995 nan 8.150 nan 0.000 0.506 85 G N 1.332 110.134 108.800 0.003 0.000 2.143 85 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.249 85 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.249 85 G C -0.089 174.813 174.900 0.003 0.000 0.981 85 G CA 0.313 45.415 45.100 0.003 0.000 0.665 85 G HN 0.940 nan 8.290 nan 0.000 0.528 86 N N 0.056 118.758 118.700 0.003 0.000 2.240 86 N HA 0.602 5.341 4.740 -0.002 0.000 0.302 86 N C -0.445 175.066 175.510 0.003 0.000 1.106 86 N CA -0.470 52.581 53.050 0.002 0.000 0.778 86 N CB 1.846 40.333 38.487 0.000 0.000 1.431 86 N HN 0.233 nan 8.380 nan 0.000 0.479 87 K N 0.864 121.266 120.400 0.003 0.000 2.444 87 K HA 0.525 4.844 4.320 -0.002 0.000 0.252 87 K C -0.420 176.179 176.600 -0.001 0.000 0.993 87 K CA -0.750 55.539 56.287 0.003 0.000 0.847 87 K CB 2.113 34.619 32.500 0.009 0.000 1.340 87 K HN 0.292 nan 8.250 nan 0.000 0.446 88 L N 1.460 122.680 121.223 -0.005 0.000 2.395 88 L HA 0.156 4.495 4.340 -0.002 0.000 0.269 88 L C 0.569 177.435 176.870 -0.005 0.000 1.133 88 L CA 0.020 54.855 54.840 -0.008 0.000 0.812 88 L CB 0.591 42.640 42.059 -0.016 0.000 1.125 88 L HN 0.630 nan 8.230 nan 0.000 0.452 89 D N 1.348 121.747 120.400 -0.002 0.000 2.441 89 D HA 0.211 4.850 4.640 -0.002 0.000 0.210 89 D C 0.477 176.779 176.300 0.003 0.000 1.102 89 D CA 0.310 54.310 54.000 0.000 0.000 0.840 89 D CB 1.618 42.419 40.800 0.002 0.000 0.990 89 D HN 0.652 nan 8.370 nan 0.000 0.505 90 G N 0.099 108.900 108.800 0.002 0.000 2.742 90 G HA2 0.495 4.454 3.960 -0.002 0.000 0.296 90 G HA3 0.495 4.454 3.960 -0.002 0.000 0.296 90 G C -1.588 173.316 174.900 0.006 0.000 1.436 90 G CA -0.365 44.741 45.100 0.009 0.000 0.928 90 G HN -0.080 nan 8.290 nan 0.000 0.520 91 V N 0.860 120.782 119.914 0.012 0.000 2.612 91 V HA 0.558 4.677 4.120 -0.002 0.000 0.301 91 V C -0.561 175.566 176.094 0.054 0.000 1.059 91 V CA -0.716 61.593 62.300 0.014 0.000 0.886 91 V CB 1.779 33.588 31.823 -0.022 0.000 1.007 91 V HN 0.681 nan 8.190 nan 0.000 0.426 92 V N 4.167 124.123 119.914 0.070 0.000 2.409 92 V HA 0.436 4.555 4.120 -0.002 0.000 0.291 92 V C -0.371 175.816 176.094 0.153 0.000 1.020 92 V CA -0.580 61.789 62.300 0.116 0.000 0.848 92 V CB 1.620 33.493 31.823 0.083 0.000 0.990 92 V HN 0.901 nan 8.190 nan 0.000 0.430 93 H N 3.973 123.120 119.070 0.128 0.000 2.661 93 H HA 0.410 4.966 4.556 0.000 0.000 0.290 93 H C -0.504 174.903 175.328 0.131 0.000 1.082 93 H CA -0.005 56.132 56.048 0.148 0.000 1.234 93 H CB 1.485 31.422 29.762 0.292 0.000 1.387 93 H HN 0.589 nan 8.280 nan 0.000 0.476 94 S N 7.285 122.988 115.700 0.005 0.000 2.080 94 S HA 0.432 4.901 4.470 -0.002 0.000 0.162 94 S C -0.641 173.919 174.600 -0.068 0.000 1.618 94 S CA -0.584 57.645 58.200 0.047 0.000 1.200 94 S CB -0.797 62.439 63.200 0.061 0.000 1.135 94 S HN 0.596 nan 8.310 nan 0.000 0.455 95 I N 2.156 122.645 120.570 -0.134 0.000 2.533 95 I HA 0.666 4.835 4.170 -0.002 0.000 0.290 95 I C 0.179 176.327 176.117 0.051 0.000 1.056 95 I CA -0.724 60.488 61.300 -0.148 0.000 1.057 95 I CB 2.390 40.150 38.000 -0.401 0.000 1.240 95 I HN 0.561 nan 8.210 nan 0.000 0.423 96 G N 5.130 113.965 108.800 0.058 0.000 2.746 96 G HA2 0.714 4.673 3.960 -0.002 0.000 0.297 96 G HA3 0.714 4.673 3.960 -0.002 0.000 0.297 96 G C -2.113 172.883 174.900 0.160 0.000 1.426 96 G CA -0.376 44.791 45.100 0.112 0.000 0.989 96 G HN 0.336 nan 8.290 nan 0.000 0.520 97 F N 1.951 121.890 119.950 -0.020 0.000 2.628 97 F HA 0.841 5.367 4.527 -0.001 0.000 0.309 97 F C -1.340 174.442 175.800 -0.030 0.000 1.108 97 F CA -1.315 56.662 58.000 -0.039 0.000 0.971 97 F CB 2.665 41.621 39.000 -0.074 0.000 1.279 97 F HN 0.605 nan 8.300 nan 0.000 0.441 98 M N 7.767 126.610 119.600 -1.262 0.000 2.296 98 M HA 0.476 4.955 4.480 -0.002 0.000 0.268 98 M C -2.971 172.717 176.300 -1.020 0.000 1.048 98 M CA -1.778 52.963 55.300 -0.933 0.000 0.966 98 M CB 1.567 33.919 32.600 -0.413 0.000 1.912 98 M HN 0.249 nan 8.290 nan 0.000 0.484 99 P HA 0.129 nan 4.420 nan 0.000 0.267 99 P C -0.118 177.048 177.300 -0.224 0.000 1.201 99 P CA 0.057 62.934 63.100 -0.372 0.000 0.775 99 P CB 0.478 32.080 31.700 -0.164 0.000 0.854 100 Q N -0.107 119.629 119.800 -0.107 0.000 2.508 100 Q HA -0.133 4.206 4.340 -0.002 0.000 0.214 100 Q C 1.683 177.660 176.000 -0.039 0.000 0.979 100 Q CA 1.159 56.928 55.803 -0.058 0.000 0.911 100 Q CB -0.308 28.420 28.738 -0.016 0.000 0.969 100 Q HN 0.516 nan 8.270 nan 0.000 0.504 101 T N -1.430 113.089 114.554 -0.058 0.000 2.995 101 T HA -0.025 4.324 4.350 -0.002 0.000 0.269 101 T C 1.240 175.916 174.700 -0.041 0.000 1.091 101 T CA 1.268 63.340 62.100 -0.048 0.000 1.128 101 T CB 0.043 68.866 68.868 -0.075 0.000 0.891 101 T HN 0.424 nan 8.240 nan 0.000 0.492 102 G N -0.602 108.164 108.800 -0.056 0.000 3.519 102 G HA2 0.419 4.378 3.960 -0.002 0.000 0.269 102 G HA3 0.419 4.378 3.960 -0.002 0.000 0.269 102 G C 0.664 175.629 174.900 0.109 0.000 1.028 102 G CA -0.265 44.868 45.100 0.055 0.000 0.809 102 G HN 0.351 nan 8.290 nan 0.000 0.521 103 M N -0.864 118.748 119.600 0.020 0.000 2.980 103 M HA 0.316 4.795 4.480 -0.002 0.000 0.163 103 M C 2.184 178.507 176.300 0.037 0.000 2.004 103 M CA 0.580 55.877 55.300 -0.006 0.000 1.585 103 M CB -0.450 32.096 32.600 -0.090 0.000 1.125 103 M HN 0.161 nan 8.290 nan 0.000 0.648 104 G N 2.136 110.948 108.800 0.020 0.000 4.097 104 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.300 104 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.300 104 G C 0.880 175.811 174.900 0.053 0.000 0.851 104 G CA 1.870 46.992 45.100 0.037 0.000 0.716 104 G HN 0.729 nan 8.290 nan 0.000 1.485 105 I N -1.703 118.894 120.570 0.045 0.000 3.645 105 I HA 0.272 4.441 4.170 -0.002 0.000 0.300 105 I C 0.854 177.006 176.117 0.057 0.000 1.260 105 I CA 0.180 61.510 61.300 0.049 0.000 1.365 105 I CB -0.182 37.841 38.000 0.039 0.000 1.077 105 I HN 0.162 nan 8.210 nan 0.000 0.439 106 N N 3.698 122.433 118.700 0.058 0.000 2.440 106 N HA 0.181 4.920 4.740 -0.002 0.000 0.265 106 N C -2.291 173.280 175.510 0.101 0.000 1.239 106 N CA -1.078 52.012 53.050 0.068 0.000 0.909 106 N CB 0.158 38.677 38.487 0.052 0.000 1.066 106 N HN 0.078 nan 8.380 nan 0.000 0.474 107 P HA -0.120 nan 4.420 nan 0.000 0.269 107 P C 0.326 177.750 177.300 0.206 0.000 1.200 107 P CA 0.215 63.395 63.100 0.133 0.000 0.779 107 P CB 0.316 32.094 31.700 0.130 0.000 0.841 108 F N 0.921 120.877 119.950 0.009 0.000 2.163 108 F HA -0.098 4.429 4.527 -0.000 0.000 0.297 108 F C 1.717 177.732 175.800 0.360 0.000 1.094 108 F CA 1.283 59.320 58.000 0.062 0.000 1.290 108 F CB -0.148 38.675 39.000 -0.296 0.000 1.017 108 F HN 0.149 nan 8.300 nan 0.000 0.483 109 F N 0.379 120.522 119.950 0.322 0.000 2.699 109 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 109 F C 1.539 177.407 175.800 0.113 0.000 1.154 109 F CA 0.539 58.669 58.000 0.217 0.000 1.457 109 F CB -0.835 38.282 39.000 0.195 0.000 1.106 109 F HN 0.004 nan 8.300 nan 0.000 0.585 110 D N -0.260 120.298 120.400 0.263 0.000 2.363 110 D HA 0.199 4.838 4.640 -0.002 0.000 0.214 110 D C 0.753 177.069 176.300 0.027 0.000 1.093 110 D CA 0.180 54.258 54.000 0.130 0.000 0.837 110 D CB 0.123 40.992 40.800 0.116 0.000 0.948 110 D HN 0.033 nan 8.370 nan 0.000 0.507 111 A N 2.555 125.352 122.820 -0.038 0.000 2.302 111 A HA 0.451 4.770 4.320 -0.002 0.000 0.295 111 A C -2.124 175.272 177.584 -0.314 0.000 1.235 111 A CA -1.027 50.861 52.037 -0.248 0.000 0.876 111 A CB 0.371 19.035 19.000 -0.560 0.000 1.133 111 A HN -0.080 nan 8.150 nan 0.000 0.533 112 P HA 0.032 nan 4.420 nan 0.000 0.274 112 P C 0.185 177.352 177.300 -0.221 0.000 1.231 112 P CA -0.193 62.810 63.100 -0.162 0.000 0.790 112 P CB 0.643 32.284 31.700 -0.098 0.000 0.951 113 Y N 2.759 122.903 120.300 -0.260 0.000 2.207 113 Y HA -0.229 4.319 4.550 -0.003 0.000 0.287 113 Y C 2.558 178.341 175.900 -0.194 0.000 1.156 113 Y CA 2.251 60.194 58.100 -0.262 0.000 1.182 113 Y CB -1.207 37.148 38.460 -0.176 0.000 0.979 113 Y HN 0.485 nan 8.280 nan 0.000 0.521 114 A N -0.240 122.429 122.820 -0.252 0.000 1.978 114 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 114 A C 1.949 179.372 177.584 -0.267 0.000 1.170 114 A CA 2.136 54.017 52.037 -0.259 0.000 0.636 114 A CB -0.690 18.243 19.000 -0.112 0.000 0.810 114 A HN 0.510 nan 8.150 nan 0.000 0.448 115 D N -0.782 119.465 120.400 -0.255 0.000 2.137 115 D HA -0.022 4.617 4.640 -0.002 0.000 0.202 115 D C 2.128 178.263 176.300 -0.275 0.000 0.970 115 D CA 1.111 54.987 54.000 -0.207 0.000 0.837 115 D CB -0.314 40.370 40.800 -0.192 0.000 0.981 115 D HN 0.190 nan 8.370 nan 0.000 0.475 116 V N 0.697 120.356 119.914 -0.425 0.000 2.261 116 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 116 V C 2.553 178.437 176.094 -0.350 0.000 1.047 116 V CA 1.950 63.995 62.300 -0.425 0.000 1.015 116 V CB -0.676 30.768 31.823 -0.632 0.000 0.642 116 V HN 0.199 nan 8.190 nan 0.000 0.446 117 S N -0.820 114.494 115.700 -0.642 0.000 2.402 117 S HA -0.314 4.155 4.470 -0.002 0.000 0.233 117 S C 2.099 176.595 174.600 -0.174 0.000 1.030 117 S CA 2.319 60.197 58.200 -0.535 0.000 1.003 117 S CB -0.321 62.343 63.200 -0.892 0.000 0.813 117 S HN 0.610 nan 8.310 nan 0.000 0.477 118 K N -0.030 120.296 120.400 -0.122 0.000 2.031 118 K HA -0.003 4.317 4.320 -0.002 0.000 0.205 118 K C 2.246 178.937 176.600 0.152 0.000 1.049 118 K CA 1.224 57.547 56.287 0.059 0.000 0.939 118 K CB -0.857 31.707 32.500 0.107 0.000 0.717 118 K HN 0.423 nan 8.250 nan 0.000 0.438 119 G N 1.455 110.294 108.800 0.066 0.000 2.440 119 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 119 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 119 G C 1.489 176.455 174.900 0.110 0.000 1.154 119 G CA 0.936 46.069 45.100 0.055 0.000 0.767 119 G HN 0.270 nan 8.290 nan 0.000 0.552 120 I N -0.230 120.397 120.570 0.095 0.000 2.315 120 I HA -0.135 4.034 4.170 -0.002 0.000 0.248 120 I C 2.541 178.791 176.117 0.222 0.000 1.117 120 I CA 0.968 62.353 61.300 0.141 0.000 1.404 120 I CB -0.389 37.681 38.000 0.116 0.000 1.071 120 I HN 0.153 nan 8.210 nan 0.000 0.419 121 H N 1.877 120.992 119.070 0.075 0.000 2.290 121 H HA -0.145 4.410 4.556 -0.002 0.000 0.298 121 H C 2.135 177.563 175.328 0.166 0.000 1.087 121 H CA 1.977 58.077 56.048 0.086 0.000 1.291 121 H CB -0.209 29.548 29.762 -0.009 0.000 1.369 121 H HN 0.272 nan 8.280 nan 0.000 0.492 122 I N -0.555 120.160 120.570 0.243 0.000 2.500 122 I HA -0.139 4.030 4.170 -0.002 0.000 0.252 122 I C 2.303 178.560 176.117 0.233 0.000 1.142 122 I CA 0.976 62.368 61.300 0.153 0.000 1.451 122 I CB -0.064 37.983 38.000 0.079 0.000 1.093 122 I HN 0.109 nan 8.210 nan 0.000 0.430 123 S N 0.295 116.132 115.700 0.227 0.000 2.441 123 S HA 0.190 4.659 4.470 -0.002 0.000 0.224 123 S C 1.900 176.621 174.600 0.202 0.000 1.043 123 S CA 0.808 59.139 58.200 0.220 0.000 0.948 123 S CB 0.233 63.523 63.200 0.151 0.000 0.810 123 S HN 0.467 nan 8.310 nan 0.000 0.504 124 A N 0.335 123.275 122.820 0.201 0.000 1.997 124 A HA 0.298 4.617 4.320 -0.002 0.000 0.214 124 A C 1.751 179.459 177.584 0.207 0.000 1.458 124 A CA 0.259 52.393 52.037 0.161 0.000 0.692 124 A CB -1.281 17.813 19.000 0.156 0.000 1.145 124 A HN 0.368 nan 8.150 nan 0.000 0.515 125 Y N 2.475 122.859 120.300 0.140 0.000 2.114 125 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 125 Y C 2.894 178.899 175.900 0.174 0.000 1.165 125 Y CA 2.646 60.825 58.100 0.132 0.000 1.148 125 Y CB -0.245 38.269 38.460 0.089 0.000 0.972 125 Y HN 0.427 nan 8.280 nan 0.000 0.504 126 S N -1.111 114.833 115.700 0.406 0.000 2.440 126 S HA -0.327 4.142 4.470 -0.002 0.000 0.240 126 S C 1.843 176.560 174.600 0.195 0.000 1.014 126 S CA 1.377 59.772 58.200 0.326 0.000 0.980 126 S CB -1.308 62.110 63.200 0.362 0.000 0.775 126 S HN 0.665 nan 8.310 nan 0.000 0.499 127 Y N 2.471 122.727 120.300 -0.073 0.000 2.200 127 Y HA 0.076 4.628 4.550 0.004 0.000 0.290 127 Y C 2.634 178.432 175.900 -0.170 0.000 1.137 127 Y CA 0.811 58.734 58.100 -0.296 0.000 1.163 127 Y CB -0.910 37.292 38.460 -0.430 0.000 0.988 127 Y HN 0.338 nan 8.280 nan 0.000 0.518 128 A N -0.646 122.070 122.820 -0.174 0.000 1.897 128 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 128 A C 2.422 179.833 177.584 -0.289 0.000 1.181 128 A CA 1.908 53.785 52.037 -0.267 0.000 0.620 128 A CB -1.229 17.572 19.000 -0.333 0.000 0.821 128 A HN 0.543 nan 8.150 nan 0.000 0.443 129 S N -0.821 114.699 115.700 -0.301 0.000 2.406 129 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 129 S C 2.038 176.594 174.600 -0.073 0.000 1.020 129 S CA 1.481 59.597 58.200 -0.141 0.000 0.965 129 S CB -0.483 62.724 63.200 0.013 0.000 0.798 129 S HN 0.503 nan 8.310 nan 0.000 0.488 130 M N 1.437 120.994 119.600 -0.072 0.000 2.200 130 M HA 0.109 4.588 4.480 -0.002 0.000 0.265 130 M C 2.297 178.514 176.300 -0.138 0.000 1.066 130 M CA 1.405 56.672 55.300 -0.055 0.000 1.127 130 M CB -0.396 32.213 32.600 0.015 0.000 1.379 130 M HN 0.505 nan 8.290 nan 0.000 0.420 131 A N -0.020 122.654 122.820 -0.243 0.000 2.015 131 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 131 A C 2.089 179.551 177.584 -0.205 0.000 1.163 131 A CA 1.621 53.496 52.037 -0.271 0.000 0.646 131 A CB -0.593 18.191 19.000 -0.361 0.000 0.806 131 A HN 0.551 nan 8.150 nan 0.000 0.448 132 K N -0.308 119.996 120.400 -0.159 0.000 2.155 132 K HA 0.025 4.344 4.320 -0.002 0.000 0.203 132 K C 2.083 178.626 176.600 -0.094 0.000 1.052 132 K CA 0.975 57.193 56.287 -0.117 0.000 0.948 132 K CB -0.232 32.222 32.500 -0.077 0.000 0.728 132 K HN 0.361 nan 8.250 nan 0.000 0.448 133 A N 1.082 123.857 122.820 -0.075 0.000 1.872 133 A HA -0.029 4.290 4.320 -0.002 0.000 0.214 133 A C 1.930 179.474 177.584 -0.066 0.000 1.187 133 A CA 0.996 53.004 52.037 -0.047 0.000 0.614 133 A CB -0.331 18.659 19.000 -0.017 0.000 0.826 133 A HN 0.290 nan 8.150 nan 0.000 0.442 134 L N -1.001 120.167 121.223 -0.092 0.000 2.477 134 L HA 0.082 4.421 4.340 -0.002 0.000 0.220 134 L C 2.169 178.953 176.870 -0.144 0.000 1.106 134 L CA -0.191 54.593 54.840 -0.094 0.000 0.851 134 L CB -0.413 41.599 42.059 -0.078 0.000 0.994 134 L HN 0.228 nan 8.230 nan 0.000 0.462 135 L N 1.679 122.765 121.223 -0.229 0.000 1.978 135 L HA -0.149 4.190 4.340 -0.002 0.000 0.218 135 L C -0.300 176.347 176.870 -0.372 0.000 1.075 135 L CA 2.412 57.012 54.840 -0.399 0.000 0.767 135 L CB -1.591 40.100 42.059 -0.614 0.000 0.890 135 L HN 0.117 nan 8.230 nan 0.000 0.434 136 P HA -0.115 nan 4.420 nan 0.000 0.224 136 P C 1.089 178.398 177.300 0.015 0.000 1.142 136 P CA 1.359 64.443 63.100 -0.027 0.000 0.778 136 P CB -0.166 31.547 31.700 0.022 0.000 0.764 137 I N -7.466 113.089 120.570 -0.026 0.000 3.936 137 I HA 0.315 4.484 4.170 -0.002 0.000 0.330 137 I C 0.268 176.382 176.117 -0.005 0.000 1.509 137 I CA -0.230 61.068 61.300 -0.002 0.000 1.126 137 I CB -0.218 37.777 38.000 -0.008 0.000 1.115 137 I HN -0.248 nan 8.210 nan 0.000 0.424 138 M N 1.281 120.874 119.600 -0.012 0.000 2.478 138 M HA 0.366 4.845 4.480 -0.002 0.000 0.327 138 M C -0.482 175.836 176.300 0.029 0.000 1.187 138 M CA -0.191 55.106 55.300 -0.006 0.000 1.022 138 M CB 1.479 34.056 32.600 -0.037 0.000 1.629 138 M HN 0.128 nan 8.290 nan 0.000 0.461 139 N N 2.187 120.900 118.700 0.022 0.000 2.518 139 N HA 0.358 5.097 4.740 -0.002 0.000 0.283 139 N C -2.445 173.086 175.510 0.035 0.000 1.119 139 N CA -1.090 51.977 53.050 0.028 0.000 0.983 139 N CB 0.720 39.215 38.487 0.013 0.000 1.139 139 N HN 0.357 nan 8.380 nan 0.000 0.465 140 P HA 0.054 nan 4.420 nan 0.000 0.268 140 P C 0.471 177.781 177.300 0.016 0.000 1.205 140 P CA 0.337 63.461 63.100 0.040 0.000 0.771 140 P CB 0.792 32.510 31.700 0.030 0.000 0.858 141 G N 1.003 109.811 108.800 0.013 0.000 2.179 141 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.220 141 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.220 141 G C 0.452 175.349 174.900 -0.005 0.000 0.990 141 G CA -0.173 44.923 45.100 -0.006 0.000 0.646 141 G HN 0.898 nan 8.290 nan 0.000 0.517 142 G N -0.416 108.388 108.800 0.007 0.000 2.562 142 G HA2 0.604 4.563 3.960 -0.002 0.000 0.275 142 G HA3 0.604 4.563 3.960 -0.002 0.000 0.275 142 G C -0.038 174.868 174.900 0.011 0.000 1.196 142 G CA 0.713 45.816 45.100 0.005 0.000 0.908 142 G HN 1.252 nan 8.290 nan 0.000 0.524 143 S N -0.607 115.102 115.700 0.015 0.000 2.594 143 S HA 0.603 5.072 4.470 -0.002 0.000 0.296 143 S C -0.547 174.071 174.600 0.030 0.000 1.124 143 S CA -0.750 57.467 58.200 0.027 0.000 1.011 143 S CB 0.591 63.814 63.200 0.038 0.000 1.016 143 S HN 0.413 nan 8.310 nan 0.000 0.485 144 I N 4.404 124.996 120.570 0.036 0.000 2.412 144 I HA 0.689 4.858 4.170 -0.002 0.000 0.296 144 I C -0.432 175.759 176.117 0.124 0.000 0.987 144 I CA -0.888 60.438 61.300 0.043 0.000 1.180 144 I CB 1.897 39.882 38.000 -0.024 0.000 1.340 144 I HN 0.467 nan 8.210 nan 0.000 0.455 145 V N 4.612 124.627 119.914 0.168 0.000 2.932 145 V HA 0.940 5.059 4.120 -0.002 0.000 0.307 145 V C -0.796 175.455 176.094 0.261 0.000 1.147 145 V CA -0.034 62.384 62.300 0.195 0.000 0.951 145 V CB 1.933 33.826 31.823 0.116 0.000 1.031 145 V HN 0.832 nan 8.190 nan 0.000 0.426 146 G N 5.321 114.239 108.800 0.197 0.000 2.605 146 G HA2 0.647 4.606 3.960 -0.002 0.000 0.296 146 G HA3 0.647 4.606 3.960 -0.002 0.000 0.296 146 G C -0.891 174.047 174.900 0.063 0.000 1.304 146 G CA -1.143 44.062 45.100 0.176 0.000 0.941 146 G HN 0.700 nan 8.290 nan 0.000 0.475 147 M N 1.220 120.892 119.600 0.119 0.000 2.235 147 M HA 0.425 4.904 4.480 -0.002 0.000 0.351 147 M C -0.675 175.661 176.300 0.059 0.000 1.178 147 M CA -0.429 54.927 55.300 0.094 0.000 1.143 147 M CB 1.124 33.803 32.600 0.131 0.000 1.530 147 M HN 0.615 nan 8.290 nan 0.000 0.461 148 D N 1.059 121.494 120.400 0.058 0.000 2.570 148 D HA 0.556 5.195 4.640 -0.002 0.000 0.244 148 D C -2.078 174.324 176.300 0.170 0.000 1.178 148 D CA -0.401 53.637 54.000 0.063 0.000 0.881 148 D CB 1.814 42.577 40.800 -0.061 0.000 1.453 148 D HN 0.460 nan 8.370 nan 0.000 0.447 149 F N 1.784 121.731 119.950 -0.005 0.000 2.659 149 F HA 0.200 4.734 4.527 0.012 0.000 0.342 149 F C -0.376 175.420 175.800 -0.007 0.000 1.168 149 F CA -0.950 57.029 58.000 -0.035 0.000 1.003 149 F CB 1.095 40.041 39.000 -0.090 0.000 1.267 149 F HN 0.170 nan 8.300 nan 0.000 0.463 150 D N 8.186 128.412 120.400 -0.290 0.000 3.659 150 D HA -0.098 4.541 4.640 -0.002 0.000 0.218 150 D C -1.760 174.451 176.300 -0.148 0.000 1.220 150 D CA -0.260 53.634 54.000 -0.177 0.000 0.803 150 D CB 0.999 41.716 40.800 -0.138 0.000 1.180 150 D HN 0.294 nan 8.370 nan 0.000 0.610 151 P HA 0.083 nan 4.420 nan 0.000 0.266 151 P C 0.974 178.278 177.300 0.008 0.000 1.381 151 P CA -0.232 62.892 63.100 0.041 0.000 0.940 151 P CB 0.395 32.157 31.700 0.104 0.000 1.435 152 S N 0.794 116.482 115.700 -0.020 0.000 2.392 152 S HA -0.142 4.327 4.470 -0.002 0.000 0.232 152 S C 1.092 175.669 174.600 -0.039 0.000 1.041 152 S CA 1.146 59.331 58.200 -0.025 0.000 1.026 152 S CB -0.353 62.826 63.200 -0.035 0.000 0.845 152 S HN 0.447 nan 8.310 nan 0.000 0.465 153 R N -0.082 120.386 120.500 -0.054 0.000 2.673 153 R HA 0.738 5.077 4.340 -0.002 0.000 0.281 153 R C -0.891 175.374 176.300 -0.059 0.000 0.991 153 R CA -0.792 55.271 56.100 -0.063 0.000 0.896 153 R CB 1.447 31.700 30.300 -0.078 0.000 1.201 153 R HN 0.073 nan 8.270 nan 0.000 0.457 154 A N 3.906 126.679 122.820 -0.079 0.000 2.520 154 A HA 0.380 4.699 4.320 -0.002 0.000 0.235 154 A C 0.303 177.851 177.584 -0.060 0.000 1.065 154 A CA 0.063 52.042 52.037 -0.096 0.000 0.764 154 A CB 0.054 18.952 19.000 -0.169 0.000 1.002 154 A HN 0.837 nan 8.150 nan 0.000 0.502 155 M N 1.372 120.957 119.600 -0.024 0.000 2.520 155 M HA 0.608 5.087 4.480 -0.002 0.000 0.280 155 M C -2.970 173.354 176.300 0.040 0.000 1.232 155 M CA -1.911 53.401 55.300 0.021 0.000 0.892 155 M CB 2.085 34.730 32.600 0.074 0.000 1.728 155 M HN 0.388 nan 8.290 nan 0.000 0.475 156 P HA 0.308 nan 4.420 nan 0.000 0.271 156 P C 0.446 177.807 177.300 0.103 0.000 1.216 156 P CA 0.864 63.990 63.100 0.045 0.000 0.771 156 P CB 1.391 33.111 31.700 0.033 0.000 0.864 157 A N 2.513 125.393 122.820 0.099 0.000 4.109 157 A HA -0.337 3.982 4.320 -0.002 0.000 0.250 157 A C 1.497 179.185 177.584 0.175 0.000 0.772 157 A CA 1.477 53.589 52.037 0.125 0.000 1.320 157 A CB -3.161 15.907 19.000 0.113 0.000 1.076 157 A HN 0.601 nan 8.150 nan 0.000 0.723 158 Y N 0.971 121.313 120.300 0.070 0.000 2.439 158 Y HA -0.109 4.439 4.550 -0.003 0.000 0.292 158 Y C 1.709 177.671 175.900 0.103 0.000 1.130 158 Y CA 1.637 59.791 58.100 0.089 0.000 1.254 158 Y CB -0.058 38.484 38.460 0.137 0.000 1.000 158 Y HN 0.677 nan 8.280 nan 0.000 0.554 159 N N -0.554 118.223 118.700 0.129 0.000 1.122 159 N HA -0.384 4.355 4.740 -0.002 0.000 0.145 159 N C 0.692 176.224 175.510 0.037 0.000 0.360 159 N CA 2.519 55.653 53.050 0.140 0.000 1.017 159 N CB -1.548 37.097 38.487 0.263 0.000 1.540 159 N HN 0.516 nan 8.380 nan 0.000 0.447 160 W N -0.143 121.209 121.300 0.088 0.000 2.595 160 W HA 0.162 4.824 4.660 0.004 0.000 0.257 160 W C 2.399 178.856 176.519 -0.103 0.000 1.267 160 W CA 0.373 57.711 57.345 -0.011 0.000 1.300 160 W CB -0.295 29.081 29.460 -0.140 0.000 1.120 160 W HN 0.341 nan 8.180 nan 0.000 0.618 161 M N 0.227 119.742 119.600 -0.142 0.000 2.394 161 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 161 M C 1.710 177.863 176.300 -0.244 0.000 1.073 161 M CA 1.793 56.873 55.300 -0.365 0.000 1.111 161 M CB -0.879 31.200 32.600 -0.868 0.000 1.401 161 M HN -0.194 nan 8.290 nan 0.000 0.448 162 T N -0.749 113.737 114.554 -0.114 0.000 2.812 162 T HA -0.052 4.297 4.350 -0.002 0.000 0.264 162 T C 1.855 176.657 174.700 0.171 0.000 1.042 162 T CA 1.577 63.842 62.100 0.275 0.000 1.140 162 T CB -0.611 68.453 68.868 0.327 0.000 0.870 162 T HN 0.229 nan 8.240 nan 0.000 0.445 163 V N 2.008 121.997 119.914 0.124 0.000 2.343 163 V HA -0.153 3.966 4.120 -0.002 0.000 0.247 163 V C 2.988 179.187 176.094 0.174 0.000 1.051 163 V CA 1.609 63.999 62.300 0.151 0.000 1.036 163 V CB -1.324 30.622 31.823 0.204 0.000 0.654 163 V HN 0.543 nan 8.190 nan 0.000 0.451 164 A N -0.364 122.559 122.820 0.173 0.000 1.908 164 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 164 A C 2.288 179.950 177.584 0.130 0.000 1.181 164 A CA 1.669 53.795 52.037 0.148 0.000 0.627 164 A CB -0.395 18.675 19.000 0.115 0.000 0.818 164 A HN 0.400 nan 8.150 nan 0.000 0.445 165 K N 0.138 120.627 120.400 0.148 0.000 2.148 165 K HA -0.002 4.317 4.320 -0.002 0.000 0.204 165 K C 2.262 178.922 176.600 0.100 0.000 1.050 165 K CA 1.257 57.630 56.287 0.143 0.000 0.942 165 K CB -0.560 32.085 32.500 0.242 0.000 0.724 165 K HN 0.444 nan 8.250 nan 0.000 0.446 166 S N 1.064 116.829 115.700 0.110 0.000 2.368 166 S HA -0.116 4.353 4.470 -0.002 0.000 0.225 166 S C 1.975 176.621 174.600 0.078 0.000 1.030 166 S CA 1.262 59.511 58.200 0.083 0.000 0.999 166 S CB -0.111 63.140 63.200 0.085 0.000 0.844 166 S HN 0.441 nan 8.310 nan 0.000 0.459 167 A N 0.614 123.491 122.820 0.096 0.000 2.119 167 A HA 0.191 4.510 4.320 -0.002 0.000 0.217 167 A C 1.950 179.575 177.584 0.069 0.000 1.153 167 A CA 0.521 52.615 52.037 0.095 0.000 0.692 167 A CB -0.378 18.695 19.000 0.121 0.000 0.799 167 A HN 0.476 nan 8.150 nan 0.000 0.458 168 L N -0.620 120.625 121.223 0.037 0.000 2.095 168 L HA -0.090 4.250 4.340 -0.002 0.000 0.204 168 L C 2.344 179.159 176.870 -0.092 0.000 1.080 168 L CA 1.333 56.147 54.840 -0.043 0.000 0.759 168 L CB -0.348 41.667 42.059 -0.074 0.000 0.914 168 L HN 0.514 nan 8.230 nan 0.000 0.439 169 E N -0.878 119.293 120.200 -0.049 0.000 2.106 169 E HA -0.225 4.125 4.350 -0.002 0.000 0.192 169 E C 2.160 178.765 176.600 0.008 0.000 0.984 169 E CA 1.372 57.741 56.400 -0.051 0.000 0.806 169 E CB -0.097 29.586 29.700 -0.028 0.000 0.750 169 E HN 0.341 nan 8.360 nan 0.000 0.458 170 S N 0.499 116.238 115.700 0.065 0.000 2.368 170 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 170 S C 2.164 176.921 174.600 0.260 0.000 1.029 170 S CA 0.710 59.002 58.200 0.153 0.000 0.988 170 S CB -0.049 63.250 63.200 0.166 0.000 0.838 170 S HN 0.066 nan 8.310 nan 0.000 0.462 171 V N 2.788 122.808 119.914 0.175 0.000 2.427 171 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 171 V C 2.430 178.657 176.094 0.221 0.000 1.051 171 V CA 2.077 64.498 62.300 0.201 0.000 1.048 171 V CB -1.114 30.774 31.823 0.108 0.000 0.666 171 V HN 0.709 nan 8.190 nan 0.000 0.456 172 N N 0.710 119.459 118.700 0.082 0.000 2.149 172 N HA -0.223 4.516 4.740 -0.002 0.000 0.188 172 N C 1.885 177.455 175.510 0.100 0.000 1.019 172 N CA 1.683 54.772 53.050 0.065 0.000 0.857 172 N CB -0.239 38.156 38.487 -0.153 0.000 0.997 172 N HN 0.418 nan 8.380 nan 0.000 0.426 173 R N -1.485 119.054 120.500 0.065 0.000 2.115 173 R HA 0.002 4.341 4.340 -0.002 0.000 0.230 173 R C 1.615 177.855 176.300 -0.100 0.000 1.111 173 R CA 1.290 57.367 56.100 -0.038 0.000 0.976 173 R CB -0.299 29.935 30.300 -0.111 0.000 0.870 173 R HN 0.280 nan 8.270 nan 0.000 0.445 174 F N -0.386 119.587 119.950 0.038 0.000 2.149 174 F HA -0.107 4.419 4.527 -0.002 0.000 0.294 174 F C 2.320 178.143 175.800 0.038 0.000 1.095 174 F CA 0.756 58.777 58.000 0.035 0.000 1.276 174 F CB -0.521 38.497 39.000 0.030 0.000 1.023 174 F HN -0.264 nan 8.300 nan 0.000 0.480 175 V N 0.266 120.322 119.914 0.238 0.000 2.370 175 V HA -0.383 3.736 4.120 -0.002 0.000 0.252 175 V C 2.530 178.679 176.094 0.091 0.000 1.068 175 V CA 1.909 64.289 62.300 0.134 0.000 1.061 175 V CB -1.327 30.580 31.823 0.141 0.000 0.656 175 V HN 0.383 nan 8.190 nan 0.000 0.455 176 A N 0.996 123.868 122.820 0.088 0.000 1.930 176 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 176 A C 2.347 179.954 177.584 0.038 0.000 1.175 176 A CA 1.705 53.773 52.037 0.052 0.000 0.627 176 A CB -0.472 18.548 19.000 0.033 0.000 0.815 176 A HN 0.701 nan 8.150 nan 0.000 0.443 177 R N -1.021 119.494 120.500 0.024 0.000 2.236 177 R HA -0.010 4.330 4.340 -0.002 0.000 0.208 177 R C 1.081 177.423 176.300 0.069 0.000 1.036 177 R CA 1.214 57.328 56.100 0.023 0.000 1.001 177 R CB -0.199 30.092 30.300 -0.016 0.000 0.896 177 R HN 0.337 nan 8.270 nan 0.000 0.464 178 E N 1.923 122.179 120.200 0.093 0.000 2.024 178 E HA 0.013 4.362 4.350 -0.002 0.000 0.190 178 E C 2.230 178.927 176.600 0.162 0.000 0.974 178 E CA 1.380 57.856 56.400 0.127 0.000 0.810 178 E CB -0.619 29.143 29.700 0.103 0.000 0.775 178 E HN 0.367 nan 8.360 nan 0.000 0.453 179 A N 1.377 124.251 122.820 0.089 0.000 1.958 179 A HA -0.169 4.150 4.320 -0.002 0.000 0.221 179 A C 2.411 180.082 177.584 0.144 0.000 1.178 179 A CA 2.147 54.227 52.037 0.071 0.000 0.642 179 A CB -1.263 17.742 19.000 0.008 0.000 0.816 179 A HN 0.337 nan 8.150 nan 0.000 0.453 180 G N -0.713 108.151 108.800 0.106 0.000 2.498 180 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 180 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 180 G C 1.551 176.507 174.900 0.094 0.000 1.119 180 G CA 1.015 46.165 45.100 0.083 0.000 0.766 180 G HN 0.638 nan 8.290 nan 0.000 0.552 181 K N -0.758 119.727 120.400 0.141 0.000 2.217 181 K HA -0.006 4.313 4.320 -0.002 0.000 0.202 181 K C 1.370 177.957 176.600 -0.022 0.000 1.051 181 K CA 0.766 57.078 56.287 0.042 0.000 0.952 181 K CB -0.068 32.436 32.500 0.006 0.000 0.736 181 K HN 0.459 nan 8.250 nan 0.000 0.453 182 Y N -0.347 119.951 120.300 -0.003 0.000 2.457 182 Y HA 0.215 4.764 4.550 -0.002 0.000 0.263 182 Y C 1.275 177.171 175.900 -0.007 0.000 1.164 182 Y CA 0.029 58.126 58.100 -0.006 0.000 1.274 182 Y CB 0.619 39.075 38.460 -0.007 0.000 1.097 182 Y HN 0.186 nan 8.280 nan 0.000 0.523 183 G N 0.283 109.164 108.800 0.135 0.000 2.136 183 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.242 183 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.242 183 G C -0.251 174.687 174.900 0.063 0.000 0.989 183 G CA 0.185 45.328 45.100 0.072 0.000 0.682 183 G HN 0.137 nan 8.290 nan 0.000 0.522 184 V N 0.749 120.710 119.914 0.078 0.000 2.539 184 V HA 0.637 4.756 4.120 -0.002 0.000 0.292 184 V C 0.805 176.920 176.094 0.035 0.000 1.045 184 V CA -0.859 61.465 62.300 0.041 0.000 0.945 184 V CB 1.523 33.352 31.823 0.011 0.000 0.993 184 V HN 0.394 nan 8.190 nan 0.000 0.464 185 R N 1.995 122.512 120.500 0.028 0.000 2.474 185 R HA 0.675 5.014 4.340 -0.002 0.000 0.295 185 R C -0.443 175.884 176.300 0.045 0.000 0.980 185 R CA -0.371 55.750 56.100 0.035 0.000 0.934 185 R CB 1.741 32.060 30.300 0.033 0.000 1.101 185 R HN 0.669 nan 8.270 nan 0.000 0.469 186 S N 2.112 117.850 115.700 0.062 0.000 2.561 186 S HA 0.487 4.956 4.470 -0.002 0.000 0.303 186 S C -1.055 173.603 174.600 0.097 0.000 1.110 186 S CA -0.734 57.532 58.200 0.110 0.000 1.034 186 S CB 0.663 63.948 63.200 0.142 0.000 1.010 186 S HN 0.625 nan 8.310 nan 0.000 0.482 187 N N 2.463 121.224 118.700 0.102 0.000 2.610 187 N HA 0.538 5.277 4.740 -0.002 0.000 0.264 187 N C -1.960 173.553 175.510 0.006 0.000 1.348 187 N CA -0.569 52.503 53.050 0.037 0.000 0.819 187 N CB 1.464 39.969 38.487 0.031 0.000 1.521 187 N HN 0.411 nan 8.380 nan 0.000 0.497 188 L N 0.668 121.850 121.223 -0.069 0.000 2.319 188 L HA 0.632 4.971 4.340 -0.002 0.000 0.267 188 L C -0.652 176.156 176.870 -0.104 0.000 1.011 188 L CA -0.879 53.893 54.840 -0.114 0.000 0.818 188 L CB 1.941 43.885 42.059 -0.191 0.000 1.316 188 L HN 0.287 nan 8.230 nan 0.000 0.432 189 V N 1.806 121.673 119.914 -0.077 0.000 2.443 189 V HA 0.702 4.821 4.120 -0.002 0.000 0.293 189 V C -0.177 175.870 176.094 -0.078 0.000 1.021 189 V CA -0.941 61.319 62.300 -0.067 0.000 0.848 189 V CB 1.477 33.313 31.823 0.022 0.000 0.998 189 V HN 0.832 nan 8.190 nan 0.000 0.424 190 A N 4.275 126.979 122.820 -0.194 0.000 2.269 190 A HA 0.857 5.176 4.320 -0.002 0.000 0.302 190 A C 0.372 177.967 177.584 0.019 0.000 1.266 190 A CA 0.038 51.989 52.037 -0.143 0.000 0.894 190 A CB 0.511 19.274 19.000 -0.395 0.000 1.147 190 A HN 1.234 nan 8.150 nan 0.000 0.537 191 A N 2.521 125.420 122.820 0.131 0.000 2.311 191 A HA 0.821 5.140 4.320 -0.002 0.000 0.334 191 A C 0.804 178.462 177.584 0.123 0.000 1.139 191 A CA -0.003 52.145 52.037 0.185 0.000 0.830 191 A CB 0.642 19.796 19.000 0.256 0.000 1.234 191 A HN 1.426 nan 8.150 nan 0.000 0.483 192 G N -0.247 108.413 108.800 -0.232 0.000 2.516 192 G HA2 0.518 4.477 3.960 -0.002 0.000 0.276 192 G HA3 0.518 4.477 3.960 -0.002 0.000 0.276 192 G C -2.761 171.979 174.900 -0.268 0.000 1.390 192 G CA -1.149 43.477 45.100 -0.789 0.000 1.050 192 G HN 0.544 nan 8.290 nan 0.000 0.519 193 P HA 0.380 nan 4.420 nan 0.000 0.284 193 P C -0.771 176.588 177.300 0.099 0.000 1.253 193 P CA -0.335 62.618 63.100 -0.245 0.000 0.800 193 P CB 1.359 32.847 31.700 -0.352 0.000 0.961 194 I N 2.611 123.197 120.570 0.028 0.000 2.439 194 I HA 0.280 4.449 4.170 -0.002 0.000 0.285 194 I C 0.796 176.910 176.117 -0.006 0.000 1.021 194 I CA -0.953 60.375 61.300 0.046 0.000 1.091 194 I CB 1.361 39.397 38.000 0.060 0.000 1.242 194 I HN 0.366 nan 8.210 nan 0.000 0.439 195 R N 3.638 124.132 120.500 -0.011 0.000 3.147 195 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 195 R C 0.482 176.778 176.300 -0.008 0.000 1.549 195 R CA 0.364 56.456 56.100 -0.014 0.000 1.025 195 R CB -0.163 30.129 30.300 -0.013 0.000 1.180 195 R HN 0.758 nan 8.270 nan 0.000 0.575 196 T N 1.107 115.658 114.554 -0.005 0.000 2.814 196 T HA 0.054 4.403 4.350 -0.002 0.000 0.284 196 T C 1.348 176.047 174.700 -0.001 0.000 0.998 196 T CA -0.952 61.152 62.100 0.007 0.000 0.935 196 T CB 0.794 69.671 68.868 0.014 0.000 1.167 196 T HN 0.409 nan 8.240 nan 0.000 0.545 197 L N 1.551 122.773 121.223 -0.001 0.000 2.027 197 L HA 0.090 4.429 4.340 -0.002 0.000 0.206 197 L C 2.763 179.634 176.870 0.002 0.000 1.074 197 L CA 2.520 57.357 54.840 -0.005 0.000 0.745 197 L CB -1.897 40.153 42.059 -0.014 0.000 0.898 197 L HN 0.904 nan 8.230 nan 0.000 0.433 198 A N 0.437 123.261 122.820 0.008 0.000 1.997 198 A HA -0.290 4.029 4.320 -0.002 0.000 0.221 198 A C 2.092 179.681 177.584 0.008 0.000 1.172 198 A CA 2.725 54.771 52.037 0.015 0.000 0.645 198 A CB -0.540 18.473 19.000 0.021 0.000 0.813 198 A HN 0.711 nan 8.150 nan 0.000 0.454 199 M N -2.903 116.697 119.600 -0.000 0.000 2.367 199 M HA 0.354 4.833 4.480 -0.002 0.000 0.256 199 M C 1.292 177.591 176.300 -0.001 0.000 1.091 199 M CA 1.500 56.798 55.300 -0.003 0.000 1.049 199 M CB -0.210 32.381 32.600 -0.015 0.000 1.406 199 M HN -0.038 nan 8.290 nan 0.000 0.498 200 S N 1.228 116.927 115.700 -0.002 0.000 2.465 200 S HA -0.012 4.457 4.470 -0.002 0.000 0.241 200 S C 1.969 176.570 174.600 0.001 0.000 1.000 200 S CA 1.318 59.517 58.200 -0.002 0.000 0.964 200 S CB -0.515 62.682 63.200 -0.005 0.000 0.763 200 S HN 0.752 nan 8.310 nan 0.000 0.512 201 A N 1.122 123.944 122.820 0.003 0.000 1.903 201 A HA 0.134 4.453 4.320 -0.002 0.000 0.213 201 A C 1.790 179.379 177.584 0.008 0.000 1.185 201 A CA 0.655 52.695 52.037 0.006 0.000 0.628 201 A CB -0.429 18.576 19.000 0.008 0.000 0.830 201 A HN 0.422 nan 8.150 nan 0.000 0.446 202 I N 0.390 120.966 120.570 0.009 0.000 2.700 202 I HA -0.146 4.023 4.170 -0.002 0.000 0.261 202 I C 2.079 178.203 176.117 0.012 0.000 1.219 202 I CA 0.555 61.862 61.300 0.012 0.000 1.463 202 I CB -0.566 37.442 38.000 0.013 0.000 1.092 202 I HN 0.090 nan 8.210 nan 0.000 0.452 203 V N 1.078 120.998 119.914 0.009 0.000 2.380 203 V HA -0.276 3.843 4.120 -0.002 0.000 0.251 203 V C 2.414 178.514 176.094 0.011 0.000 1.063 203 V CA 2.232 64.537 62.300 0.009 0.000 1.055 203 V CB -1.418 30.409 31.823 0.006 0.000 0.657 203 V HN 0.604 nan 8.190 nan 0.000 0.455 204 G N -1.504 107.301 108.800 0.009 0.000 2.777 204 G HA2 0.385 4.344 3.960 -0.002 0.000 0.211 204 G HA3 0.385 4.344 3.960 -0.002 0.000 0.211 204 G C 0.984 175.891 174.900 0.011 0.000 1.149 204 G CA 0.703 45.809 45.100 0.010 0.000 0.785 204 G HN 1.051 nan 8.290 nan 0.000 0.536 205 G N -1.046 107.762 108.800 0.013 0.000 2.165 205 G HA2 0.187 4.146 3.960 -0.002 0.000 0.144 205 G HA3 0.187 4.146 3.960 -0.002 0.000 0.144 205 G C 0.987 175.895 174.900 0.014 0.000 1.049 205 G CA 0.588 45.697 45.100 0.014 0.000 0.741 205 G HN 0.834 nan 8.290 nan 0.000 0.493 206 A N -0.461 122.367 122.820 0.014 0.000 1.978 206 A HA 0.263 4.582 4.320 -0.002 0.000 0.220 206 A C 2.085 179.679 177.584 0.017 0.000 1.170 206 A CA 1.953 53.999 52.037 0.014 0.000 0.636 206 A CB -0.109 18.899 19.000 0.014 0.000 0.810 206 A HN 0.837 nan 8.150 nan 0.000 0.448 207 L N -1.877 119.357 121.223 0.019 0.000 2.607 207 L HA 0.380 4.719 4.340 -0.002 0.000 0.228 207 L C 1.227 178.111 176.870 0.022 0.000 1.123 207 L CA 1.073 55.926 54.840 0.022 0.000 0.890 207 L CB -0.511 41.563 42.059 0.025 0.000 1.103 207 L HN 0.664 nan 8.230 nan 0.000 0.468 208 G N -0.683 108.128 108.800 0.020 0.000 2.610 208 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.304 208 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.304 208 G C 0.418 175.330 174.900 0.020 0.000 1.309 208 G CA -0.047 45.065 45.100 0.019 0.000 0.906 208 G HN 0.101 nan 8.290 nan 0.000 0.521 209 E N 0.249 120.460 120.200 0.019 0.000 2.024 209 E HA -0.006 4.343 4.350 -0.002 0.000 0.190 209 E C 1.978 178.591 176.600 0.021 0.000 0.974 209 E CA 1.136 57.547 56.400 0.019 0.000 0.810 209 E CB -0.139 29.572 29.700 0.017 0.000 0.775 209 E HN 0.604 nan 8.360 nan 0.000 0.453 210 E N 0.571 120.783 120.200 0.021 0.000 2.494 210 E HA -0.121 4.228 4.350 -0.002 0.000 0.209 210 E C 0.519 177.134 176.600 0.025 0.000 1.185 210 E CA 0.853 57.266 56.400 0.022 0.000 0.940 210 E CB -0.253 29.460 29.700 0.021 0.000 0.902 210 E HN 0.283 nan 8.360 nan 0.000 0.577 211 A N -0.521 122.315 122.820 0.027 0.000 1.519 211 A HA 0.393 4.712 4.320 -0.002 0.000 0.210 211 A C 2.001 179.605 177.584 0.033 0.000 1.889 211 A CA 0.075 52.131 52.037 0.032 0.000 1.478 211 A CB -0.613 18.407 19.000 0.033 0.000 1.432 211 A HN 0.279 nan 8.150 nan 0.000 0.340 212 G N 0.290 109.108 108.800 0.029 0.000 2.564 212 G HA2 0.175 4.134 3.960 -0.002 0.000 0.216 212 G HA3 0.175 4.134 3.960 -0.002 0.000 0.216 212 G C 1.189 176.107 174.900 0.030 0.000 1.124 212 G CA 1.628 46.745 45.100 0.029 0.000 0.764 212 G HN 0.992 nan 8.290 nan 0.000 0.550 213 A N -0.287 122.551 122.820 0.030 0.000 2.014 213 A HA 0.200 4.519 4.320 -0.002 0.000 0.210 213 A C 2.201 179.807 177.584 0.037 0.000 1.188 213 A CA 0.978 53.034 52.037 0.031 0.000 0.731 213 A CB -0.054 18.962 19.000 0.027 0.000 0.858 213 A HN 0.371 nan 8.150 nan 0.000 0.464 214 Q N 0.019 119.842 119.800 0.038 0.000 1.975 214 Q HA -0.164 4.175 4.340 -0.002 0.000 0.205 214 Q C 1.890 177.925 176.000 0.057 0.000 0.990 214 Q CA 1.579 57.408 55.803 0.044 0.000 0.845 214 Q CB -0.371 28.393 28.738 0.043 0.000 0.913 214 Q HN 0.546 nan 8.270 nan 0.000 0.420 215 I N 1.120 121.725 120.570 0.058 0.000 2.248 215 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 215 I C 2.378 178.533 176.117 0.064 0.000 1.107 215 I CA 1.522 62.861 61.300 0.064 0.000 1.373 215 I CB -1.365 36.665 38.000 0.051 0.000 1.055 215 I HN 0.393 nan 8.210 nan 0.000 0.418 216 Q N 0.897 120.730 119.800 0.055 0.000 1.967 216 Q HA -0.219 4.121 4.340 -0.002 0.000 0.202 216 Q C 2.345 178.388 176.000 0.072 0.000 0.985 216 Q CA 2.035 57.872 55.803 0.056 0.000 0.839 216 Q CB -0.198 28.567 28.738 0.044 0.000 0.906 216 Q HN 0.557 nan 8.270 nan 0.000 0.423 217 L N -0.751 120.511 121.223 0.065 0.000 2.349 217 L HA -0.149 4.190 4.340 -0.002 0.000 0.220 217 L C 1.859 178.787 176.870 0.096 0.000 1.130 217 L CA 1.392 56.274 54.840 0.069 0.000 0.791 217 L CB -0.667 41.422 42.059 0.050 0.000 0.918 217 L HN 0.188 nan 8.230 nan 0.000 0.444 218 L N 0.038 121.329 121.223 0.114 0.000 2.044 218 L HA -0.085 4.255 4.340 -0.002 0.000 0.205 218 L C 2.713 179.738 176.870 0.258 0.000 1.075 218 L CA 1.776 56.720 54.840 0.173 0.000 0.747 218 L CB -0.939 41.221 42.059 0.168 0.000 0.903 218 L HN 0.506 nan 8.230 nan 0.000 0.435 219 E N -0.206 120.107 120.200 0.189 0.000 2.072 219 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 219 E C 1.894 178.645 176.600 0.251 0.000 0.985 219 E CA 0.942 57.459 56.400 0.195 0.000 0.801 219 E CB -0.041 29.721 29.700 0.105 0.000 0.750 219 E HN 0.554 nan 8.360 nan 0.000 0.452 220 E N 0.594 120.902 120.200 0.181 0.000 2.110 220 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 220 E C 2.289 178.991 176.600 0.169 0.000 0.988 220 E CA 0.841 57.337 56.400 0.160 0.000 0.804 220 E CB -0.255 29.508 29.700 0.105 0.000 0.745 220 E HN 0.341 nan 8.360 nan 0.000 0.458 221 G N 1.187 110.084 108.800 0.162 0.000 2.442 221 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 221 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 221 G C 1.161 176.123 174.900 0.104 0.000 1.141 221 G CA 0.322 45.482 45.100 0.099 0.000 0.763 221 G HN 0.282 nan 8.290 nan 0.000 0.554 222 W N 1.088 122.386 121.300 -0.003 0.000 2.333 222 W HA -0.117 4.544 4.660 0.001 0.000 0.316 222 W C 2.221 178.754 176.519 0.024 0.000 1.215 222 W CA 1.852 59.172 57.345 -0.042 0.000 1.278 222 W CB -0.487 28.916 29.460 -0.096 0.000 1.154 222 W HN 0.398 nan 8.180 nan 0.000 0.486 223 D N -0.356 120.275 120.400 0.384 0.000 2.219 223 D HA -0.246 4.393 4.640 -0.002 0.000 0.205 223 D C 2.000 178.398 176.300 0.164 0.000 0.970 223 D CA 1.433 55.618 54.000 0.309 0.000 0.851 223 D CB -0.062 40.902 40.800 0.274 0.000 0.943 223 D HN -0.007 nan 8.370 nan 0.000 0.488 224 Q N 0.324 120.194 119.800 0.117 0.000 1.993 224 Q HA -0.086 4.253 4.340 -0.002 0.000 0.202 224 Q C 2.159 178.163 176.000 0.006 0.000 0.984 224 Q CA 1.607 57.441 55.803 0.052 0.000 0.837 224 Q CB -0.022 28.738 28.738 0.036 0.000 0.902 224 Q HN 0.172 nan 8.270 nan 0.000 0.423 225 R N -0.155 120.318 120.500 -0.045 0.000 2.092 225 R HA 0.138 4.478 4.340 -0.002 0.000 0.231 225 R C 0.316 176.556 176.300 -0.099 0.000 1.119 225 R CA 0.629 56.657 56.100 -0.121 0.000 0.970 225 R CB -0.352 29.795 30.300 -0.255 0.000 0.864 225 R HN 0.224 nan 8.270 nan 0.000 0.440 226 A N 1.860 124.658 122.820 -0.038 0.000 2.515 226 A HA 0.117 4.436 4.320 -0.002 0.000 0.263 226 A C -1.744 175.866 177.584 0.043 0.000 1.096 226 A CA -1.011 51.043 52.037 0.027 0.000 0.769 226 A CB 0.124 19.235 19.000 0.185 0.000 1.040 226 A HN 0.053 nan 8.150 nan 0.000 0.505 227 P HA -0.169 nan 4.420 nan 0.000 0.218 227 P C 0.869 178.195 177.300 0.043 0.000 1.148 227 P CA 1.320 64.426 63.100 0.011 0.000 0.822 227 P CB -0.023 31.669 31.700 -0.013 0.000 0.784 228 I N -5.859 114.758 120.570 0.079 0.000 3.889 228 I HA 0.496 4.665 4.170 -0.002 0.000 0.332 228 I C 0.638 176.835 176.117 0.133 0.000 1.493 228 I CA -0.488 60.868 61.300 0.093 0.000 1.158 228 I CB -0.579 37.479 38.000 0.096 0.000 1.117 228 I HN -0.065 nan 8.210 nan 0.000 0.411 229 G N 1.480 110.372 108.800 0.155 0.000 2.877 229 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.279 229 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.279 229 G C -1.170 173.946 174.900 0.361 0.000 1.431 229 G CA -0.017 45.203 45.100 0.200 0.000 0.883 229 G HN 0.633 nan 8.290 nan 0.000 0.547 230 W N 1.552 122.911 121.300 0.098 0.000 3.450 230 W HA 0.415 5.080 4.660 0.008 0.000 0.316 230 W C -1.074 175.485 176.519 0.068 0.000 1.099 230 W CA -0.808 56.603 57.345 0.110 0.000 1.277 230 W CB 0.690 30.276 29.460 0.211 0.000 1.130 230 W HN 0.861 nan 8.180 nan 0.000 0.392 231 N N 5.695 124.118 118.700 -0.461 0.000 2.419 231 N HA 0.155 4.894 4.740 -0.002 0.000 0.264 231 N C 1.392 176.531 175.510 -0.618 0.000 1.031 231 N CA -0.216 52.614 53.050 -0.366 0.000 0.951 231 N CB 1.046 39.365 38.487 -0.279 0.000 1.101 231 N HN 0.584 nan 8.380 nan 0.000 0.488 232 M N 3.144 122.585 119.600 -0.264 0.000 2.541 232 M HA 0.079 4.558 4.480 -0.002 0.000 0.252 232 M C -0.161 176.061 176.300 -0.131 0.000 1.125 232 M CA 0.590 55.809 55.300 -0.135 0.000 1.091 232 M CB 0.010 32.665 32.600 0.093 0.000 1.420 232 M HN 0.246 nan 8.290 nan 0.000 0.486 233 K N 1.293 121.608 120.400 -0.142 0.000 2.559 233 K HA 0.389 4.708 4.320 -0.002 0.000 0.236 233 K C -1.239 175.267 176.600 -0.157 0.000 1.185 233 K CA -0.370 55.850 56.287 -0.111 0.000 1.157 233 K CB -0.074 32.385 32.500 -0.069 0.000 1.782 233 K HN 0.131 nan 8.250 nan 0.000 0.419 234 D N 0.570 120.842 120.400 -0.213 0.000 2.085 234 D HA 0.094 4.734 4.640 -0.002 0.000 0.147 234 D C -0.196 175.926 176.300 -0.296 0.000 1.121 234 D CA -0.256 53.589 54.000 -0.259 0.000 0.941 234 D CB 0.773 41.423 40.800 -0.249 0.000 2.846 234 D HN 0.203 nan 8.370 nan 0.000 0.517 235 A N 2.343 124.974 122.820 -0.314 0.000 1.975 235 A HA 0.059 4.378 4.320 -0.002 0.000 0.215 235 A C 1.946 179.443 177.584 -0.145 0.000 1.170 235 A CA 1.733 53.652 52.037 -0.196 0.000 0.656 235 A CB -0.414 18.525 19.000 -0.101 0.000 0.821 235 A HN 0.606 nan 8.150 nan 0.000 0.449 236 T N 1.386 115.826 114.554 -0.191 0.000 2.684 236 T HA -0.214 4.135 4.350 -0.002 0.000 0.259 236 T C -0.172 174.502 174.700 -0.044 0.000 1.086 236 T CA 2.540 64.585 62.100 -0.092 0.000 1.155 236 T CB -1.621 67.185 68.868 -0.103 0.000 0.848 236 T HN 0.415 nan 8.240 nan 0.000 0.464 237 P HA -0.022 nan 4.420 nan 0.000 0.216 237 P C 1.641 178.979 177.300 0.063 0.000 1.150 237 P CA 0.643 63.733 63.100 -0.018 0.000 0.837 237 P CB -0.195 31.457 31.700 -0.081 0.000 0.786 238 V N -0.078 119.882 119.914 0.076 0.000 2.379 238 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 238 V C 2.436 178.594 176.094 0.108 0.000 1.044 238 V CA 2.101 64.486 62.300 0.142 0.000 1.036 238 V CB -1.754 30.172 31.823 0.171 0.000 0.664 238 V HN 0.093 nan 8.190 nan 0.000 0.453 239 A N 0.069 122.940 122.820 0.085 0.000 1.930 239 A HA -0.198 4.122 4.320 -0.002 0.000 0.217 239 A C 2.285 179.910 177.584 0.068 0.000 1.175 239 A CA 1.727 53.815 52.037 0.084 0.000 0.627 239 A CB -0.362 18.694 19.000 0.094 0.000 0.815 239 A HN 0.567 nan 8.150 nan 0.000 0.443 240 K N -0.768 119.666 120.400 0.057 0.000 2.097 240 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 240 K C 2.004 178.642 176.600 0.064 0.000 1.050 240 K CA 1.630 57.947 56.287 0.050 0.000 0.938 240 K CB -0.435 32.087 32.500 0.036 0.000 0.718 240 K HN 0.443 nan 8.250 nan 0.000 0.442 241 T N 1.391 115.992 114.554 0.079 0.000 2.746 241 T HA -0.106 4.244 4.350 -0.002 0.000 0.267 241 T C 2.123 176.873 174.700 0.084 0.000 1.039 241 T CA 1.193 63.346 62.100 0.088 0.000 1.142 241 T CB -0.246 68.688 68.868 0.110 0.000 0.866 241 T HN -0.057 nan 8.240 nan 0.000 0.444 242 V N 1.126 121.090 119.914 0.084 0.000 2.261 242 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 242 V C 2.887 179.027 176.094 0.076 0.000 1.047 242 V CA 1.495 63.843 62.300 0.080 0.000 1.015 242 V CB -0.965 30.907 31.823 0.082 0.000 0.642 242 V HN 0.589 nan 8.190 nan 0.000 0.446 243 C N 0.433 119.775 119.300 0.070 0.000 2.403 243 C HA -0.171 4.288 4.460 -0.002 0.000 0.277 243 C C 3.102 178.144 174.990 0.087 0.000 1.248 243 C CA 0.847 59.907 59.018 0.069 0.000 1.762 243 C CB -1.511 26.264 27.740 0.058 0.000 2.014 243 C HN 0.653 nan 8.230 nan 0.000 0.486 244 A N -0.369 122.505 122.820 0.090 0.000 1.933 244 A HA -0.113 4.207 4.320 -0.002 0.000 0.218 244 A C 1.958 179.616 177.584 0.123 0.000 1.175 244 A CA 1.449 53.554 52.037 0.113 0.000 0.628 244 A CB -0.462 18.595 19.000 0.095 0.000 0.814 244 A HN 0.466 nan 8.150 nan 0.000 0.444 245 L N -0.765 120.516 121.223 0.097 0.000 2.240 245 L HA 0.118 4.457 4.340 -0.002 0.000 0.211 245 L C 2.068 178.985 176.870 0.078 0.000 1.106 245 L CA 1.149 56.041 54.840 0.086 0.000 0.793 245 L CB -0.513 41.590 42.059 0.074 0.000 0.927 245 L HN 0.369 nan 8.230 nan 0.000 0.446 246 L N -1.558 119.711 121.223 0.077 0.000 2.418 246 L HA 0.018 4.357 4.340 -0.002 0.000 0.218 246 L C 1.697 178.604 176.870 0.062 0.000 1.125 246 L CA 0.167 55.045 54.840 0.062 0.000 0.835 246 L CB -0.360 41.733 42.059 0.057 0.000 0.953 246 L HN 0.287 nan 8.230 nan 0.000 0.454 247 S N -1.270 114.486 115.700 0.092 0.000 2.484 247 S HA 0.076 4.545 4.470 -0.002 0.000 0.256 247 S C 0.506 175.129 174.600 0.037 0.000 1.223 247 S CA -0.360 57.903 58.200 0.106 0.000 1.002 247 S CB 0.374 63.717 63.200 0.239 0.000 1.043 247 S HN 0.095 nan 8.310 nan 0.000 0.517 248 D N -1.055 119.311 120.400 -0.058 0.000 2.501 248 D HA 0.193 4.832 4.640 -0.002 0.000 0.224 248 D C -0.571 175.483 176.300 -0.410 0.000 1.202 248 D CA 0.122 53.969 54.000 -0.255 0.000 0.829 248 D CB -0.080 40.492 40.800 -0.381 0.000 1.023 248 D HN 0.604 nan 8.370 nan 0.000 0.499 249 W N 0.550 121.863 121.300 0.021 0.000 3.194 249 W HA 0.375 5.033 4.660 -0.004 0.000 0.408 249 W C 0.340 176.873 176.519 0.023 0.000 1.072 249 W CA -0.132 57.225 57.345 0.021 0.000 1.953 249 W CB 0.519 29.992 29.460 0.021 0.000 1.091 249 W HN -0.177 nan 8.180 nan 0.000 0.699 250 L N 1.838 123.151 121.223 0.149 0.000 2.559 250 L HA 0.193 4.532 4.340 -0.002 0.000 0.276 250 L C -1.876 175.026 176.870 0.054 0.000 1.457 250 L CA -0.554 54.352 54.840 0.109 0.000 0.708 250 L CB 1.367 43.495 42.059 0.115 0.000 0.987 250 L HN -0.281 nan 8.230 nan 0.000 0.518 251 P HA 0.205 nan 4.420 nan 0.000 0.261 251 P C 0.674 177.977 177.300 0.006 0.000 1.352 251 P CA 0.271 63.369 63.100 -0.004 0.000 0.891 251 P CB 0.910 32.582 31.700 -0.047 0.000 1.383 252 A N -1.135 121.697 122.820 0.022 0.000 2.551 252 A HA 0.237 4.556 4.320 -0.002 0.000 0.252 252 A C 0.856 178.455 177.584 0.026 0.000 1.199 252 A CA 0.222 52.271 52.037 0.021 0.000 0.972 252 A CB -0.035 18.980 19.000 0.023 0.000 1.153 252 A HN 0.208 nan 8.150 nan 0.000 0.559 253 T N 0.495 115.069 114.554 0.033 0.000 2.794 253 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 253 T C -0.617 174.101 174.700 0.030 0.000 0.987 253 T CA 0.145 62.265 62.100 0.034 0.000 0.993 253 T CB 0.773 69.668 68.868 0.045 0.000 0.939 253 T HN 0.140 nan 8.240 nan 0.000 0.449 254 T N 2.382 116.950 114.554 0.023 0.000 2.840 254 T HA 0.585 4.934 4.350 -0.002 0.000 0.317 254 T C 0.741 175.448 174.700 0.013 0.000 1.401 254 T CA -0.023 62.091 62.100 0.023 0.000 1.028 254 T CB 1.161 70.043 68.868 0.023 0.000 1.317 254 T HN 1.277 nan 8.240 nan 0.000 0.495 255 G N 1.520 110.330 108.800 0.016 0.000 2.187 255 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.261 255 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.261 255 G C -0.118 174.775 174.900 -0.012 0.000 1.000 255 G CA 0.605 45.705 45.100 0.001 0.000 0.718 255 G HN 0.729 nan 8.290 nan 0.000 0.519 256 D N -0.779 119.616 120.400 -0.007 0.000 2.549 256 D HA 0.728 5.367 4.640 -0.002 0.000 0.270 256 D C 0.623 176.888 176.300 -0.057 0.000 1.181 256 D CA -0.353 53.638 54.000 -0.015 0.000 1.070 256 D CB 1.058 41.863 40.800 0.008 0.000 1.154 256 D HN 0.155 nan 8.370 nan 0.000 0.602 257 I N 1.606 122.127 120.570 -0.081 0.000 2.500 257 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 257 I C -0.588 175.386 176.117 -0.238 0.000 1.063 257 I CA -0.563 60.599 61.300 -0.230 0.000 1.062 257 I CB 2.043 39.827 38.000 -0.360 0.000 1.223 257 I HN 0.066 nan 8.210 nan 0.000 0.435 258 I N 6.371 126.816 120.570 -0.209 0.000 2.312 258 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 258 I C -0.654 175.379 176.117 -0.140 0.000 1.008 258 I CA -0.555 60.707 61.300 -0.064 0.000 1.226 258 I CB 0.836 38.845 38.000 0.015 0.000 1.371 258 I HN 0.406 nan 8.210 nan 0.000 0.468 259 Y N 4.551 124.862 120.300 0.018 0.000 2.436 259 Y HA 0.363 4.906 4.550 -0.012 0.000 0.343 259 Y C 0.882 176.843 175.900 0.101 0.000 1.008 259 Y CA -0.585 57.522 58.100 0.011 0.000 1.241 259 Y CB 0.878 39.303 38.460 -0.058 0.000 1.153 259 Y HN 0.629 nan 8.280 nan 0.000 0.521 260 A N 3.082 126.030 122.820 0.214 0.000 3.158 260 A HA 0.313 4.632 4.320 -0.002 0.000 0.319 260 A C 0.050 177.815 177.584 0.301 0.000 1.204 260 A CA -0.501 51.699 52.037 0.272 0.000 0.992 260 A CB -0.547 18.602 19.000 0.250 0.000 1.110 260 A HN 0.762 nan 8.150 nan 0.000 0.519 261 D N -0.390 120.137 120.400 0.212 0.000 2.540 261 D HA 0.216 4.855 4.640 -0.002 0.000 0.229 261 D C 0.878 177.213 176.300 0.059 0.000 1.250 261 D CA 0.421 54.335 54.000 -0.143 0.000 0.817 261 D CB -0.351 40.510 40.800 0.102 0.000 1.060 261 D HN 0.974 nan 8.370 nan 0.000 0.508 262 G N 0.464 109.460 108.800 0.328 0.000 2.176 262 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.252 262 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.252 262 G C 1.204 176.186 174.900 0.136 0.000 1.024 262 G CA 0.458 45.752 45.100 0.322 0.000 0.755 262 G HN 1.349 nan 8.290 nan 0.000 0.507 263 G N -1.497 107.349 108.800 0.076 0.000 2.155 263 G HA2 0.043 4.002 3.960 -0.002 0.000 0.257 263 G HA3 0.043 4.002 3.960 -0.002 0.000 0.257 263 G C 1.652 176.429 174.900 -0.206 0.000 0.983 263 G CA 1.358 46.411 45.100 -0.078 0.000 0.676 263 G HN 2.135 nan 8.290 nan 0.000 0.528 264 A N 0.426 123.124 122.820 -0.203 0.000 1.933 264 A HA 0.042 4.361 4.320 -0.002 0.000 0.218 264 A C 1.821 179.120 177.584 -0.475 0.000 1.175 264 A CA 2.257 54.033 52.037 -0.435 0.000 0.628 264 A CB -0.729 17.738 19.000 -0.888 0.000 0.814 264 A HN 1.624 nan 8.150 nan 0.000 0.444 265 H N -0.986 117.814 119.070 -0.451 0.000 2.561 265 H HA 0.036 4.580 4.556 -0.021 0.000 0.278 265 H C 1.400 176.512 175.328 -0.359 0.000 1.014 265 H CA 1.584 57.370 56.048 -0.436 0.000 1.211 265 H CB -0.554 28.948 29.762 -0.434 0.000 1.365 265 H HN 0.413 nan 8.280 nan 0.000 0.594 266 T N -2.544 111.566 114.554 -0.740 0.000 3.105 266 T HA 0.142 4.491 4.350 -0.002 0.000 0.253 266 T C 0.239 174.742 174.700 -0.328 0.000 1.047 266 T CA -0.606 61.157 62.100 -0.562 0.000 0.944 266 T CB 0.153 68.680 68.868 -0.568 0.000 1.016 266 T HN 0.236 nan 8.240 nan 0.000 0.544 267 Q N 0.666 120.285 119.800 -0.300 0.000 2.323 267 Q HA 0.454 4.794 4.340 -0.002 0.000 0.271 267 Q C 0.113 175.985 176.000 -0.212 0.000 1.048 267 Q CA -0.692 54.979 55.803 -0.221 0.000 0.792 267 Q CB 2.503 31.122 28.738 -0.198 0.000 1.280 267 Q HN 0.150 nan 8.270 nan 0.000 0.441 268 L N 2.107 123.231 121.223 -0.165 0.000 2.022 268 L HA 0.130 4.469 4.340 -0.002 0.000 0.204 268 L C 0.187 176.976 176.870 -0.135 0.000 1.076 268 L CA 1.776 56.527 54.840 -0.148 0.000 0.749 268 L CB 0.123 42.113 42.059 -0.114 0.000 0.903 268 L HN 0.471 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.158 121.223 -0.108 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 269 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502