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 2h7p_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 0.000 174.726 174.700 0.043 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 G N 1.536 110.360 108.800 0.041 0.000 2.544 3 G HA2 0.482 4.442 3.960 -0.000 0.000 0.242 3 G HA3 0.482 4.442 3.960 -0.000 0.000 0.242 3 G C 0.882 175.823 174.900 0.068 0.000 1.247 3 G CA -0.294 44.832 45.100 0.043 0.000 0.840 3 G HN 0.308 nan 8.290 nan 0.000 0.578 4 L N 1.128 122.395 121.223 0.074 0.000 2.131 4 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 4 L C 1.825 178.767 176.870 0.120 0.000 1.092 4 L CA 1.545 56.456 54.840 0.119 0.000 0.759 4 L CB -0.111 42.011 42.059 0.105 0.000 0.903 4 L HN 0.494 nan 8.230 nan 0.000 0.435 5 L N -0.588 120.681 121.223 0.077 0.000 3.141 5 L HA 0.263 4.603 4.340 -0.000 0.000 0.267 5 L C -0.366 176.528 176.870 0.040 0.000 1.281 5 L CA -0.640 54.234 54.840 0.058 0.000 1.037 5 L CB -0.200 41.887 42.059 0.046 0.000 1.407 5 L HN -0.040 nan 8.230 nan 0.000 0.566 6 D N 1.807 122.234 120.400 0.044 0.000 2.531 6 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 6 D C 1.386 177.699 176.300 0.022 0.000 1.144 6 D CA 1.644 55.663 54.000 0.031 0.000 0.869 6 D CB 1.132 41.954 40.800 0.036 0.000 1.160 6 D HN 0.436 nan 8.370 nan 0.000 0.484 7 G N 2.540 111.348 108.800 0.014 0.000 2.184 7 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 7 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 7 G C 0.347 175.251 174.900 0.006 0.000 0.975 7 G CA 0.304 45.409 45.100 0.009 0.000 0.642 7 G HN 0.515 nan 8.290 nan 0.000 0.536 8 K N 0.616 121.021 120.400 0.008 0.000 2.249 8 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 8 K C 0.423 177.024 176.600 0.002 0.000 1.033 8 K CA -0.444 55.846 56.287 0.006 0.000 0.946 8 K CB 0.843 33.349 32.500 0.011 0.000 1.005 8 K HN 0.212 nan 8.250 nan 0.000 0.469 9 R N 3.168 123.667 120.500 -0.001 0.000 2.229 9 R HA 0.411 4.751 4.340 -0.000 0.000 0.332 9 R C -0.356 175.941 176.300 -0.005 0.000 0.989 9 R CA -0.342 55.755 56.100 -0.005 0.000 0.842 9 R CB 0.552 30.848 30.300 -0.007 0.000 1.119 9 R HN 0.469 nan 8.270 nan 0.000 0.456 10 I N 4.024 124.591 120.570 -0.006 0.000 2.498 10 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 10 I C -0.536 175.577 176.117 -0.007 0.000 1.032 10 I CA -0.965 60.333 61.300 -0.003 0.000 1.073 10 I CB 2.228 40.230 38.000 0.003 0.000 1.251 10 I HN 0.397 nan 8.210 nan 0.000 0.426 11 L N 7.376 128.595 121.223 -0.006 0.000 2.292 11 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 11 L C -1.135 175.736 176.870 0.002 0.000 1.065 11 L CA -0.419 54.417 54.840 -0.007 0.000 0.806 11 L CB 1.226 43.279 42.059 -0.011 0.000 1.175 11 L HN 0.361 nan 8.230 nan 0.000 0.431 12 V N 4.424 124.337 119.914 -0.002 0.000 2.443 12 V HA 0.454 4.574 4.120 -0.000 0.000 0.293 12 V C -0.013 176.083 176.094 0.003 0.000 1.021 12 V CA -0.400 61.904 62.300 0.005 0.000 0.848 12 V CB 1.651 33.470 31.823 -0.006 0.000 0.998 12 V HN 0.922 nan 8.190 nan 0.000 0.424 13 S N 2.748 118.450 115.700 0.003 0.000 2.718 13 S HA 0.867 5.337 4.470 -0.000 0.000 0.300 13 S C 0.883 175.479 174.600 -0.007 0.000 1.117 13 S CA 0.151 58.344 58.200 -0.012 0.000 1.002 13 S CB 1.779 64.947 63.200 -0.053 0.000 1.092 13 S HN 2.222 nan 8.310 nan 0.000 0.542 14 G N -0.121 108.679 108.800 -0.001 0.000 2.175 14 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 14 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 14 G C -0.090 174.851 174.900 0.068 0.000 0.982 14 G CA -0.023 45.090 45.100 0.022 0.000 0.641 14 G HN 0.793 nan 8.290 nan 0.000 0.527 15 I N 0.394 121.009 120.570 0.076 0.000 2.441 15 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 15 I C 1.251 177.427 176.117 0.098 0.000 1.049 15 I CA -0.305 61.061 61.300 0.110 0.000 1.381 15 I CB 1.306 39.382 38.000 0.127 0.000 1.409 15 I HN 0.104 nan 8.210 nan 0.000 0.523 16 I N 3.924 124.550 120.570 0.092 0.000 4.866 16 I HA 0.076 4.246 4.170 -0.000 0.000 0.325 16 I C 0.526 176.664 176.117 0.035 0.000 1.240 16 I CA 0.689 62.029 61.300 0.066 0.000 1.355 16 I CB 0.840 38.886 38.000 0.076 0.000 1.395 16 I HN 0.702 nan 8.210 nan 0.000 0.479 17 T N -2.412 112.154 114.554 0.021 0.000 2.838 17 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 17 T C 0.153 174.764 174.700 -0.148 0.000 1.113 17 T CA 0.116 62.188 62.100 -0.047 0.000 1.008 17 T CB 1.195 70.039 68.868 -0.039 0.000 1.259 17 T HN 0.119 nan 8.240 nan 0.000 0.520 18 D N 0.177 120.390 120.400 -0.312 0.000 2.378 18 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 18 D C 1.652 177.691 176.300 -0.435 0.000 1.012 18 D CA 0.853 54.417 54.000 -0.727 0.000 0.905 18 D CB -0.329 40.046 40.800 -0.708 0.000 0.895 18 D HN 0.536 nan 8.370 nan 0.000 0.532 19 S N -1.497 114.122 115.700 -0.135 0.000 2.540 19 S HA 0.163 4.633 4.470 -0.000 0.000 0.218 19 S C 0.729 175.406 174.600 0.127 0.000 0.977 19 S CA -0.666 57.560 58.200 0.044 0.000 0.918 19 S CB -0.195 63.014 63.200 0.015 0.000 0.806 19 S HN 0.003 nan 8.310 nan 0.000 0.496 20 S N 1.888 117.650 115.700 0.103 0.000 2.549 20 S HA 0.283 4.753 4.470 -0.000 0.000 0.286 20 S C 1.316 176.070 174.600 0.257 0.000 1.314 20 S CA -0.366 57.926 58.200 0.154 0.000 1.062 20 S CB 0.231 63.517 63.200 0.143 0.000 0.865 20 S HN 0.420 nan 8.310 nan 0.000 0.498 21 I N 2.376 123.070 120.570 0.207 0.000 2.264 21 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 21 I C 2.446 178.698 176.117 0.226 0.000 1.111 21 I CA 1.362 62.797 61.300 0.226 0.000 1.382 21 I CB -0.445 37.642 38.000 0.145 0.000 1.060 21 I HN 0.778 nan 8.210 nan 0.000 0.418 22 A N 0.324 123.247 122.820 0.172 0.000 2.015 22 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 22 A C 2.170 179.818 177.584 0.107 0.000 1.163 22 A CA 1.152 53.263 52.037 0.123 0.000 0.646 22 A CB -0.814 18.240 19.000 0.091 0.000 0.806 22 A HN 0.473 nan 8.150 nan 0.000 0.448 23 F N 0.252 120.200 119.950 -0.003 0.000 2.146 23 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 23 F C 2.427 178.128 175.800 -0.166 0.000 1.096 23 F CA 2.002 59.936 58.000 -0.110 0.000 1.275 23 F CB -0.232 38.652 39.000 -0.194 0.000 1.008 23 F HN 0.383 nan 8.300 nan 0.000 0.480 24 H N -0.136 119.072 119.070 0.231 0.000 2.428 24 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 24 H C 2.492 177.834 175.328 0.022 0.000 1.062 24 H CA 1.760 57.887 56.048 0.132 0.000 1.350 24 H CB -0.255 29.595 29.762 0.146 0.000 1.403 24 H HN 0.346 nan 8.280 nan 0.000 0.533 25 I N 0.694 121.336 120.570 0.121 0.000 2.202 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 25 I C 2.816 178.925 176.117 -0.014 0.000 1.091 25 I CA 0.919 62.258 61.300 0.064 0.000 1.368 25 I CB -0.245 37.798 38.000 0.071 0.000 1.058 25 I HN 0.140 nan 8.210 nan 0.000 0.410 26 A N 0.796 123.562 122.820 -0.091 0.000 1.902 26 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 26 A C 2.432 179.900 177.584 -0.194 0.000 1.181 26 A CA 1.872 53.815 52.037 -0.158 0.000 0.623 26 A CB -0.673 18.181 19.000 -0.242 0.000 0.818 26 A HN 0.366 nan 8.150 nan 0.000 0.443 27 R N -0.364 119.968 120.500 -0.280 0.000 2.073 27 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 27 R C 1.912 178.166 176.300 -0.077 0.000 1.134 27 R CA 1.978 57.948 56.100 -0.216 0.000 0.952 27 R CB -0.489 29.684 30.300 -0.211 0.000 0.850 27 R HN 0.276 nan 8.270 nan 0.000 0.433 28 V N 1.228 121.129 119.914 -0.023 0.000 2.407 28 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 28 V C 2.525 178.621 176.094 0.003 0.000 1.055 28 V CA 1.845 64.152 62.300 0.012 0.000 1.049 28 V CB -0.733 31.116 31.823 0.043 0.000 0.662 28 V HN 0.577 nan 8.190 nan 0.000 0.455 29 A N -0.772 122.043 122.820 -0.008 0.000 1.902 29 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 29 A C 2.192 179.769 177.584 -0.012 0.000 1.181 29 A CA 1.922 53.958 52.037 -0.003 0.000 0.623 29 A CB -0.449 18.546 19.000 -0.008 0.000 0.818 29 A HN 0.621 nan 8.150 nan 0.000 0.443 30 Q N -0.618 119.161 119.800 -0.035 0.000 2.119 30 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 30 Q C 1.859 177.848 176.000 -0.018 0.000 0.972 30 Q CA 1.448 57.230 55.803 -0.034 0.000 0.847 30 Q CB -0.184 28.518 28.738 -0.060 0.000 0.903 30 Q HN 0.776 nan 8.270 nan 0.000 0.433 31 E N 0.441 120.632 120.200 -0.015 0.000 2.204 31 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 31 E C 1.275 177.880 176.600 0.007 0.000 0.990 31 E CA 0.587 56.986 56.400 -0.002 0.000 0.821 31 E CB 0.152 29.855 29.700 0.004 0.000 0.750 31 E HN 0.227 nan 8.360 nan 0.000 0.477 32 Q N -0.543 119.263 119.800 0.011 0.000 2.222 32 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 32 Q C 0.867 176.881 176.000 0.023 0.000 0.877 32 Q CA 0.488 56.304 55.803 0.022 0.000 0.958 32 Q CB 1.105 29.862 28.738 0.033 0.000 1.075 32 Q HN 0.420 nan 8.270 nan 0.000 0.483 33 G N 0.333 109.141 108.800 0.013 0.000 2.176 33 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 33 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 33 G C 0.397 175.302 174.900 0.008 0.000 0.979 33 G CA 0.137 45.244 45.100 0.012 0.000 0.641 33 G HN 0.589 nan 8.290 nan 0.000 0.530 34 A N 0.001 122.825 122.820 0.006 0.000 2.371 34 A HA 0.645 4.965 4.320 -0.000 0.000 0.257 34 A C 0.424 178.003 177.584 -0.008 0.000 1.089 34 A CA 0.143 52.181 52.037 0.002 0.000 0.794 34 A CB 0.400 19.402 19.000 0.003 0.000 1.029 34 A HN 0.329 nan 8.150 nan 0.000 0.488 35 Q N 1.497 121.293 119.800 -0.007 0.000 2.314 35 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 35 Q C -0.820 175.171 176.000 -0.016 0.000 0.951 35 Q CA 0.014 55.810 55.803 -0.012 0.000 0.909 35 Q CB 1.415 30.148 28.738 -0.009 0.000 1.236 35 Q HN 0.646 nan 8.270 nan 0.000 0.444 36 L N 1.086 122.295 121.223 -0.023 0.000 2.334 36 L HA 0.731 5.071 4.340 -0.000 0.000 0.270 36 L C -0.156 176.700 176.870 -0.024 0.000 1.018 36 L CA -1.272 53.552 54.840 -0.026 0.000 0.811 36 L CB 1.624 43.659 42.059 -0.039 0.000 1.271 36 L HN 0.165 nan 8.230 nan 0.000 0.443 37 V N 2.799 122.701 119.914 -0.021 0.000 2.525 37 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 37 V C -0.218 175.865 176.094 -0.018 0.000 1.034 37 V CA -0.378 61.911 62.300 -0.019 0.000 0.863 37 V CB 2.038 33.852 31.823 -0.017 0.000 0.999 37 V HN 0.488 nan 8.190 nan 0.000 0.423 38 L N 4.085 125.297 121.223 -0.017 0.000 2.334 38 L HA 0.855 5.195 4.340 -0.000 0.000 0.272 38 L C 0.277 177.145 176.870 -0.003 0.000 1.020 38 L CA -0.466 54.367 54.840 -0.012 0.000 0.812 38 L CB 2.254 44.305 42.059 -0.014 0.000 1.264 38 L HN 0.760 nan 8.230 nan 0.000 0.439 39 T N -1.357 113.201 114.554 0.006 0.000 2.876 39 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 39 T C -0.301 174.422 174.700 0.038 0.000 1.014 39 T CA -0.687 61.423 62.100 0.017 0.000 0.986 39 T CB 2.007 70.884 68.868 0.015 0.000 1.021 39 T HN 0.793 nan 8.240 nan 0.000 0.458 40 G N 1.183 110.017 108.800 0.056 0.000 2.574 40 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 40 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 40 G C -1.982 173.012 174.900 0.157 0.000 1.298 40 G CA -0.886 44.266 45.100 0.087 0.000 0.952 40 G HN 0.753 nan 8.290 nan 0.000 0.477 41 F N 1.654 121.600 119.950 -0.007 0.000 2.426 41 F HA 0.503 5.030 4.527 0.000 0.000 0.348 41 F C 0.810 176.598 175.800 -0.019 0.000 1.124 41 F CA -0.618 57.375 58.000 -0.012 0.000 1.008 41 F CB 1.653 40.629 39.000 -0.041 0.000 1.139 41 F HN 0.718 nan 8.300 nan 0.000 0.452 42 D N 2.953 122.993 120.400 -0.600 0.000 4.137 42 D HA -0.311 4.329 4.640 -0.000 0.000 0.214 42 D C 0.415 176.526 176.300 -0.314 0.000 1.236 42 D CA 2.050 55.665 54.000 -0.642 0.000 2.360 42 D CB -0.581 39.510 40.800 -1.182 0.000 1.205 42 D HN 0.766 nan 8.370 nan 0.000 0.406 43 R N 0.944 121.286 120.500 -0.263 0.000 4.071 43 R HA 0.222 4.562 4.340 -0.000 0.000 0.220 43 R C 1.171 177.423 176.300 -0.080 0.000 1.614 43 R CA -0.487 55.528 56.100 -0.142 0.000 1.505 43 R CB 0.151 30.381 30.300 -0.117 0.000 1.384 43 R HN 0.264 nan 8.270 nan 0.000 0.758 44 L N 0.668 121.849 121.223 -0.069 0.000 2.083 44 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 44 L C 2.324 179.179 176.870 -0.026 0.000 1.083 44 L CA 1.723 56.541 54.840 -0.037 0.000 0.752 44 L CB -0.714 41.325 42.059 -0.034 0.000 0.899 44 L HN 0.483 nan 8.230 nan 0.000 0.433 45 R N -0.377 120.103 120.500 -0.032 0.000 2.073 45 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 45 R C 2.316 178.605 176.300 -0.018 0.000 1.134 45 R CA 1.053 57.139 56.100 -0.023 0.000 0.952 45 R CB -0.272 30.012 30.300 -0.027 0.000 0.850 45 R HN 0.291 nan 8.270 nan 0.000 0.433 46 L N 0.895 122.104 121.223 -0.024 0.000 2.017 46 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 46 L C 2.170 179.038 176.870 -0.003 0.000 1.073 46 L CA 1.643 56.472 54.840 -0.018 0.000 0.745 46 L CB -0.270 41.774 42.059 -0.026 0.000 0.894 46 L HN 0.248 nan 8.230 nan 0.000 0.432 47 I N -0.199 120.371 120.570 0.001 0.000 2.286 47 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 47 I C 2.584 178.720 176.117 0.032 0.000 1.115 47 I CA 1.158 62.472 61.300 0.024 0.000 1.392 47 I CB -0.266 37.748 38.000 0.025 0.000 1.065 47 I HN 0.393 nan 8.210 nan 0.000 0.418 48 Q N 1.196 121.005 119.800 0.015 0.000 2.084 48 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 48 Q C 2.286 178.300 176.000 0.022 0.000 0.978 48 Q CA 1.605 57.417 55.803 0.015 0.000 0.844 48 Q CB -0.343 28.396 28.738 0.002 0.000 0.898 48 Q HN 0.231 nan 8.270 nan 0.000 0.426 49 R N -0.068 120.441 120.500 0.015 0.000 2.092 49 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 49 R C 1.813 178.132 176.300 0.030 0.000 1.119 49 R CA 1.116 57.225 56.100 0.015 0.000 0.970 49 R CB -0.236 30.064 30.300 0.001 0.000 0.864 49 R HN 0.348 nan 8.270 nan 0.000 0.440 50 I N 1.162 121.756 120.570 0.041 0.000 2.202 50 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 50 I C 2.273 178.506 176.117 0.194 0.000 1.091 50 I CA 1.908 63.248 61.300 0.067 0.000 1.368 50 I CB -1.532 36.500 38.000 0.053 0.000 1.058 50 I HN 0.255 nan 8.210 nan 0.000 0.410 51 T N -2.397 112.257 114.554 0.166 0.000 3.113 51 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 51 T C 1.277 176.027 174.700 0.083 0.000 1.143 51 T CA 0.643 62.830 62.100 0.144 0.000 1.090 51 T CB -0.328 68.573 68.868 0.054 0.000 0.922 51 T HN 0.132 nan 8.240 nan 0.000 0.521 52 D N 1.386 121.831 120.400 0.075 0.000 2.310 52 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 52 D C 2.048 178.384 176.300 0.061 0.000 0.965 52 D CA 0.477 54.505 54.000 0.046 0.000 0.879 52 D CB -0.036 40.784 40.800 0.033 0.000 0.921 52 D HN 0.323 nan 8.370 nan 0.000 0.510 53 R N -0.005 120.566 120.500 0.119 0.000 2.299 53 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 53 R C 0.844 177.230 176.300 0.143 0.000 0.971 53 R CA -0.127 56.060 56.100 0.145 0.000 1.030 53 R CB -0.256 30.159 30.300 0.190 0.000 0.932 53 R HN 0.246 nan 8.270 nan 0.000 0.477 54 L N 1.622 122.876 121.223 0.050 0.000 2.467 54 L HA 0.070 4.410 4.340 -0.000 0.000 0.270 54 L C -0.946 175.893 176.870 -0.052 0.000 1.205 54 L CA -1.407 53.369 54.840 -0.107 0.000 0.828 54 L CB 0.208 42.135 42.059 -0.220 0.000 1.101 54 L HN -0.155 nan 8.230 nan 0.000 0.479 55 P HA -0.138 nan 4.420 nan 0.000 0.216 55 P C -0.399 176.884 177.300 -0.029 0.000 1.150 55 P CA 1.146 64.226 63.100 -0.034 0.000 0.843 55 P CB 0.256 31.933 31.700 -0.039 0.000 0.787 56 A N -2.086 120.708 122.820 -0.043 0.000 2.469 56 A HA 0.592 4.912 4.320 -0.000 0.000 0.299 56 A C -0.654 176.910 177.584 -0.035 0.000 1.098 56 A CA -0.709 51.309 52.037 -0.031 0.000 0.737 56 A CB 1.067 20.049 19.000 -0.029 0.000 1.312 56 A HN -0.199 nan 8.150 nan 0.000 0.414 57 K N 0.221 120.607 120.400 -0.023 0.000 2.295 57 K HA 0.616 4.936 4.320 -0.000 0.000 0.270 57 K C -0.336 176.248 176.600 -0.026 0.000 1.011 57 K CA 0.823 57.097 56.287 -0.021 0.000 0.953 57 K CB 0.812 33.304 32.500 -0.013 0.000 0.956 57 K HN 1.234 nan 8.250 nan 0.000 0.477 58 A N 4.804 127.608 122.820 -0.026 0.000 2.488 58 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 58 A C -2.732 174.839 177.584 -0.021 0.000 1.044 58 A CA -1.571 50.449 52.037 -0.027 0.000 0.693 58 A CB 1.065 20.042 19.000 -0.039 0.000 1.272 58 A HN 0.625 nan 8.150 nan 0.000 0.402 59 P HA 0.358 nan 4.420 nan 0.000 0.268 59 P C -0.845 176.445 177.300 -0.016 0.000 1.204 59 P CA -0.047 63.043 63.100 -0.016 0.000 0.768 59 P CB 0.497 32.187 31.700 -0.017 0.000 0.842 60 L N 4.827 126.041 121.223 -0.014 0.000 2.296 60 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 60 L C -1.284 175.576 176.870 -0.016 0.000 1.023 60 L CA -0.222 54.611 54.840 -0.011 0.000 0.812 60 L CB 0.609 42.664 42.059 -0.006 0.000 1.223 60 L HN 0.217 nan 8.230 nan 0.000 0.421 61 L N 3.901 125.115 121.223 -0.015 0.000 2.346 61 L HA 0.553 4.893 4.340 -0.000 0.000 0.274 61 L C -0.134 176.724 176.870 -0.020 0.000 1.007 61 L CA -0.732 54.092 54.840 -0.027 0.000 0.818 61 L CB 1.951 43.992 42.059 -0.029 0.000 1.284 61 L HN 0.615 nan 8.230 nan 0.000 0.424 62 E N 2.719 122.891 120.200 -0.047 0.000 2.313 62 E HA 0.436 4.786 4.350 -0.000 0.000 0.276 62 E C -1.477 175.120 176.600 -0.004 0.000 1.031 62 E CA -0.570 55.815 56.400 -0.024 0.000 0.857 62 E CB 1.329 30.987 29.700 -0.071 0.000 1.040 62 E HN 0.393 nan 8.360 nan 0.000 0.408 63 L N 4.939 126.253 121.223 0.152 0.000 2.676 63 L HA 0.293 4.633 4.340 -0.000 0.000 0.262 63 L C -1.925 175.122 176.870 0.295 0.000 0.965 63 L CA -0.484 54.496 54.840 0.234 0.000 0.920 63 L CB 1.811 43.931 42.059 0.101 0.000 1.260 63 L HN 0.516 nan 8.230 nan 0.000 0.422 64 D N 3.422 124.049 120.400 0.378 0.000 2.373 64 D HA 0.224 4.864 4.640 -0.000 0.000 0.227 64 D C 1.209 177.455 176.300 -0.090 0.000 1.091 64 D CA -0.133 53.922 54.000 0.091 0.000 0.840 64 D CB 1.740 42.577 40.800 0.061 0.000 1.060 64 D HN 0.426 nan 8.370 nan 0.000 0.502 65 V N 1.947 121.753 119.914 -0.180 0.000 3.026 65 V HA -0.145 3.975 4.120 -0.000 0.000 0.265 65 V C 1.348 177.333 176.094 -0.181 0.000 1.121 65 V CA 1.263 63.490 62.300 -0.121 0.000 1.142 65 V CB -0.713 31.054 31.823 -0.094 0.000 0.730 65 V HN 0.527 nan 8.190 nan 0.000 0.503 66 Q N 0.827 120.442 119.800 -0.308 0.000 2.392 66 Q HA 0.187 4.527 4.340 -0.000 0.000 0.203 66 Q C 0.609 176.526 176.000 -0.138 0.000 0.917 66 Q CA 0.086 55.688 55.803 -0.336 0.000 0.939 66 Q CB 0.158 28.653 28.738 -0.404 0.000 1.063 66 Q HN 0.841 nan 8.270 nan 0.000 0.516 67 N N 0.854 119.452 118.700 -0.169 0.000 2.439 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.249 67 N C 0.494 175.975 175.510 -0.049 0.000 1.003 67 N CA -0.064 52.867 53.050 -0.198 0.000 0.942 67 N CB 0.899 39.018 38.487 -0.613 0.000 1.115 67 N HN -0.111 nan 8.380 nan 0.000 0.505 68 E N 2.437 122.642 120.200 0.009 0.000 2.118 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 68 E C 0.844 177.491 176.600 0.078 0.000 0.992 68 E CA 1.559 57.995 56.400 0.059 0.000 0.804 68 E CB 0.206 29.938 29.700 0.054 0.000 0.741 68 E HN 0.695 nan 8.360 nan 0.000 0.458 69 E N -1.079 119.173 120.200 0.088 0.000 2.072 69 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 69 E C 1.972 178.691 176.600 0.198 0.000 0.985 69 E CA 1.041 57.519 56.400 0.130 0.000 0.801 69 E CB -0.200 29.586 29.700 0.143 0.000 0.750 69 E HN 0.391 nan 8.360 nan 0.000 0.452 70 H N 0.678 119.763 119.070 0.026 0.000 2.319 70 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 70 H C 2.131 177.471 175.328 0.020 0.000 1.092 70 H CA 1.081 57.142 56.048 0.023 0.000 1.302 70 H CB -0.358 29.422 29.762 0.029 0.000 1.373 70 H HN 0.084 nan 8.280 nan 0.000 0.497 71 L N -0.505 120.816 121.223 0.163 0.000 2.056 71 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 71 L C 2.653 179.560 176.870 0.062 0.000 1.078 71 L CA 0.983 55.879 54.840 0.093 0.000 0.749 71 L CB -0.497 41.614 42.059 0.087 0.000 0.901 71 L HN 0.280 nan 8.230 nan 0.000 0.433 72 A N -0.242 122.618 122.820 0.066 0.000 1.972 72 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 72 A C 2.419 180.022 177.584 0.032 0.000 1.169 72 A CA 1.906 53.970 52.037 0.046 0.000 0.635 72 A CB -0.466 18.563 19.000 0.048 0.000 0.810 72 A HN 0.517 nan 8.150 nan 0.000 0.446 73 S N -1.317 114.403 115.700 0.033 0.000 2.517 73 S HA 0.094 4.564 4.470 -0.000 0.000 0.214 73 S C 1.612 176.211 174.600 -0.002 0.000 0.991 73 S CA 0.550 58.756 58.200 0.011 0.000 0.906 73 S CB -0.302 62.898 63.200 0.002 0.000 0.789 73 S HN 0.298 nan 8.310 nan 0.000 0.513 74 L N 2.768 123.995 121.223 0.006 0.000 1.997 74 L HA -0.040 4.300 4.340 -0.000 0.000 0.216 74 L C 2.716 179.579 176.870 -0.012 0.000 1.074 74 L CA 2.189 57.026 54.840 -0.005 0.000 0.763 74 L CB -1.379 40.684 42.059 0.007 0.000 0.890 74 L HN 0.376 nan 8.230 nan 0.000 0.434 75 A N -0.743 122.070 122.820 -0.011 0.000 1.917 75 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 75 A C 2.349 179.925 177.584 -0.013 0.000 1.182 75 A CA 1.921 53.949 52.037 -0.016 0.000 0.633 75 A CB -1.672 17.318 19.000 -0.017 0.000 0.819 75 A HN 0.585 nan 8.150 nan 0.000 0.448 76 G N -0.945 107.850 108.800 -0.009 0.000 2.422 76 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 76 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 76 G C 1.763 176.655 174.900 -0.013 0.000 1.146 76 G CA 0.838 45.933 45.100 -0.009 0.000 0.769 76 G HN 0.573 nan 8.290 nan 0.000 0.547 77 R N -0.313 120.176 120.500 -0.018 0.000 2.092 77 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 77 R C 2.618 178.905 176.300 -0.021 0.000 1.119 77 R CA 0.886 56.971 56.100 -0.024 0.000 0.970 77 R CB -0.350 29.929 30.300 -0.035 0.000 0.864 77 R HN 0.306 nan 8.270 nan 0.000 0.440 78 V N 0.406 120.308 119.914 -0.020 0.000 2.358 78 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 78 V C 2.092 178.176 176.094 -0.016 0.000 1.047 78 V CA 2.052 64.341 62.300 -0.019 0.000 1.035 78 V CB -0.478 31.333 31.823 -0.020 0.000 0.658 78 V HN 0.362 nan 8.190 nan 0.000 0.452 79 T N -0.451 114.095 114.554 -0.014 0.000 2.788 79 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 79 T C 1.861 176.555 174.700 -0.010 0.000 1.044 79 T CA 1.824 63.918 62.100 -0.011 0.000 1.139 79 T CB -0.196 68.667 68.868 -0.008 0.000 0.867 79 T HN 0.660 nan 8.240 nan 0.000 0.454 80 E N 0.812 121.005 120.200 -0.011 0.000 2.110 80 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 80 E C 2.336 178.928 176.600 -0.012 0.000 0.988 80 E CA 1.000 57.393 56.400 -0.011 0.000 0.804 80 E CB -0.181 29.511 29.700 -0.013 0.000 0.745 80 E HN 0.490 nan 8.360 nan 0.000 0.458 81 A N 1.344 124.156 122.820 -0.014 0.000 1.929 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 81 A C 2.165 179.742 177.584 -0.012 0.000 1.176 81 A CA 1.313 53.342 52.037 -0.014 0.000 0.628 81 A CB -0.586 18.405 19.000 -0.016 0.000 0.816 81 A HN 0.532 nan 8.150 nan 0.000 0.444 82 I N -4.456 116.107 120.570 -0.011 0.000 3.860 82 I HA 0.492 4.662 4.170 -0.000 0.000 0.319 82 I C 0.818 176.930 176.117 -0.008 0.000 1.279 82 I CA 0.342 61.636 61.300 -0.010 0.000 1.220 82 I CB -0.278 37.716 38.000 -0.010 0.000 1.027 82 I HN 0.382 nan 8.210 nan 0.000 0.428 83 G N 2.060 110.856 108.800 -0.007 0.000 3.039 83 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 83 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 83 G C -0.096 174.801 174.900 -0.004 0.000 1.066 83 G CA -0.538 44.559 45.100 -0.006 0.000 0.774 83 G HN 0.809 nan 8.290 nan 0.000 0.591 84 A N 1.058 123.876 122.820 -0.004 0.000 2.561 84 A HA 0.663 4.983 4.320 -0.000 0.000 0.234 84 A C 2.129 179.713 177.584 -0.001 0.000 1.055 84 A CA 2.414 54.450 52.037 -0.002 0.000 0.756 84 A CB 0.103 19.102 19.000 -0.001 0.000 0.986 84 A HN 3.008 nan 8.150 nan 0.000 0.505 85 G N 1.643 110.444 108.800 0.001 0.000 2.217 85 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 85 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 85 G C 0.142 175.043 174.900 0.001 0.000 0.990 85 G CA 0.281 45.382 45.100 0.002 0.000 0.627 85 G HN 0.873 nan 8.290 nan 0.000 0.522 86 N N 0.598 119.298 118.700 -0.001 0.000 2.417 86 N HA 0.642 5.381 4.740 -0.000 0.000 0.300 86 N C -0.143 175.365 175.510 -0.003 0.000 1.102 86 N CA -0.121 52.928 53.050 -0.002 0.000 0.886 86 N CB 1.587 40.072 38.487 -0.003 0.000 1.203 86 N HN 0.390 nan 8.380 nan 0.000 0.496 87 K N 0.624 121.022 120.400 -0.003 0.000 2.395 87 K HA 0.540 4.860 4.320 -0.000 0.000 0.245 87 K C -0.451 176.143 176.600 -0.009 0.000 1.017 87 K CA -0.754 55.530 56.287 -0.006 0.000 0.852 87 K CB 1.887 34.387 32.500 -0.000 0.000 1.311 87 K HN 0.233 nan 8.250 nan 0.000 0.452 88 L N 1.291 122.504 121.223 -0.016 0.000 2.395 88 L HA 0.150 4.490 4.340 -0.000 0.000 0.269 88 L C 0.605 177.466 176.870 -0.015 0.000 1.133 88 L CA 0.009 54.838 54.840 -0.018 0.000 0.812 88 L CB 0.575 42.618 42.059 -0.026 0.000 1.125 88 L HN 0.663 nan 8.230 nan 0.000 0.452 89 D N 0.992 121.386 120.400 -0.010 0.000 2.423 89 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 89 D C 0.513 176.810 176.300 -0.004 0.000 1.068 89 D CA 0.368 54.364 54.000 -0.007 0.000 0.860 89 D CB 1.451 42.249 40.800 -0.003 0.000 0.992 89 D HN 0.665 nan 8.370 nan 0.000 0.504 90 G N 0.108 108.905 108.800 -0.005 0.000 2.718 90 G HA2 0.503 4.463 3.960 -0.000 0.000 0.295 90 G HA3 0.503 4.463 3.960 -0.000 0.000 0.295 90 G C -1.573 173.327 174.900 0.000 0.000 1.421 90 G CA -0.336 44.766 45.100 0.003 0.000 0.902 90 G HN -0.079 nan 8.290 nan 0.000 0.501 91 V N 0.503 120.421 119.914 0.008 0.000 2.686 91 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 91 V C -0.579 175.547 176.094 0.054 0.000 1.065 91 V CA -0.718 61.589 62.300 0.011 0.000 0.894 91 V CB 1.933 33.742 31.823 -0.022 0.000 1.004 91 V HN 0.668 nan 8.190 nan 0.000 0.424 92 V N 4.084 124.039 119.914 0.067 0.000 2.409 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 92 V C -0.393 175.788 176.094 0.146 0.000 1.020 92 V CA -0.603 61.764 62.300 0.112 0.000 0.848 92 V CB 1.507 33.378 31.823 0.080 0.000 0.990 92 V HN 0.903 nan 8.190 nan 0.000 0.430 93 H N 3.843 122.991 119.070 0.130 0.000 2.597 93 H HA 0.439 4.995 4.556 0.000 0.000 0.303 93 H C -0.384 175.026 175.328 0.137 0.000 1.057 93 H CA 0.002 56.144 56.048 0.155 0.000 1.261 93 H CB 1.685 31.631 29.762 0.307 0.000 1.397 93 H HN 0.599 nan 8.280 nan 0.000 0.461 94 S N 7.087 122.777 115.700 -0.018 0.000 2.474 94 S HA 0.363 4.833 4.470 -0.000 0.000 0.224 94 S C -0.545 174.035 174.600 -0.033 0.000 1.209 94 S CA -0.528 57.707 58.200 0.058 0.000 1.212 94 S CB -0.651 62.594 63.200 0.074 0.000 1.137 94 S HN 0.576 nan 8.310 nan 0.000 0.446 95 I N 1.536 122.008 120.570 -0.164 0.000 2.474 95 I HA 0.748 4.918 4.170 -0.000 0.000 0.294 95 I C 0.420 176.591 176.117 0.089 0.000 1.005 95 I CA -0.758 60.465 61.300 -0.128 0.000 1.113 95 I CB 2.187 39.966 38.000 -0.368 0.000 1.289 95 I HN 0.453 nan 8.210 nan 0.000 0.436 96 G N 4.874 113.738 108.800 0.106 0.000 2.703 96 G HA2 0.696 4.656 3.960 -0.000 0.000 0.294 96 G HA3 0.696 4.656 3.960 -0.000 0.000 0.294 96 G C -2.060 172.974 174.900 0.222 0.000 1.451 96 G CA -0.398 44.799 45.100 0.162 0.000 0.869 96 G HN 0.415 nan 8.290 nan 0.000 0.516 97 F N 0.851 120.809 119.950 0.015 0.000 2.725 97 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 97 F C -1.736 174.061 175.800 -0.006 0.000 1.121 97 F CA -1.005 56.993 58.000 -0.003 0.000 0.978 97 F CB 2.311 41.287 39.000 -0.039 0.000 1.274 97 F HN 0.707 nan 8.300 nan 0.000 0.440 98 M N 6.947 125.853 119.600 -1.157 0.000 2.294 98 M HA 0.536 5.016 4.480 -0.000 0.000 0.280 98 M C -2.943 172.754 176.300 -1.005 0.000 1.085 98 M CA -1.843 52.976 55.300 -0.802 0.000 0.969 98 M CB 1.952 34.345 32.600 -0.346 0.000 1.770 98 M HN 0.242 nan 8.290 nan 0.000 0.485 99 P HA 0.100 nan 4.420 nan 0.000 0.267 99 P C -0.137 177.033 177.300 -0.218 0.000 1.200 99 P CA -0.005 62.897 63.100 -0.330 0.000 0.772 99 P CB 0.408 32.039 31.700 -0.114 0.000 0.855 100 Q N 0.557 120.289 119.800 -0.114 0.000 2.248 100 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 100 Q C 1.534 177.515 176.000 -0.030 0.000 0.984 100 Q CA 1.917 57.686 55.803 -0.057 0.000 0.875 100 Q CB -1.076 27.655 28.738 -0.012 0.000 0.910 100 Q HN 0.333 nan 8.270 nan 0.000 0.433 101 T N -0.077 114.454 114.554 -0.039 0.000 2.962 101 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 101 T C 1.384 176.082 174.700 -0.004 0.000 1.088 101 T CA 1.205 63.291 62.100 -0.023 0.000 1.127 101 T CB -0.323 68.516 68.868 -0.048 0.000 0.883 101 T HN 0.612 nan 8.240 nan 0.000 0.493 102 G N -0.035 108.752 108.800 -0.021 0.000 3.189 102 G HA2 0.445 4.405 3.960 -0.000 0.000 0.225 102 G HA3 0.445 4.405 3.960 -0.000 0.000 0.225 102 G C 0.229 175.227 174.900 0.162 0.000 1.159 102 G CA -0.252 44.906 45.100 0.098 0.000 0.763 102 G HN 0.411 nan 8.290 nan 0.000 0.549 103 M N -1.735 117.908 119.600 0.072 0.000 2.779 103 M HA 0.576 5.056 4.480 -0.000 0.000 0.277 103 M C 0.753 177.094 176.300 0.067 0.000 1.284 103 M CA -0.041 55.298 55.300 0.066 0.000 0.801 103 M CB 1.844 34.450 32.600 0.010 0.000 1.712 103 M HN 0.299 nan 8.290 nan 0.000 0.453 104 G N 0.886 109.728 108.800 0.070 0.000 2.539 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 104 G C 0.231 175.168 174.900 0.062 0.000 1.233 104 G CA 0.305 45.441 45.100 0.059 0.000 0.936 104 G HN 1.105 nan 8.290 nan 0.000 0.571 105 I N -0.585 120.016 120.570 0.051 0.000 3.428 105 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 105 I C 0.604 176.756 176.117 0.058 0.000 1.287 105 I CA 0.451 61.781 61.300 0.049 0.000 1.396 105 I CB -0.555 37.468 38.000 0.038 0.000 1.062 105 I HN 0.332 nan 8.210 nan 0.000 0.471 106 N N 3.943 122.682 118.700 0.064 0.000 2.447 106 N HA 0.163 4.903 4.740 -0.000 0.000 0.263 106 N C -2.429 173.141 175.510 0.101 0.000 1.226 106 N CA -0.757 52.336 53.050 0.072 0.000 0.906 106 N CB -0.273 38.252 38.487 0.064 0.000 1.060 106 N HN 0.133 nan 8.380 nan 0.000 0.468 107 P HA -0.112 nan 4.420 nan 0.000 0.263 107 P C 0.284 177.696 177.300 0.188 0.000 1.175 107 P CA 0.001 63.175 63.100 0.124 0.000 0.761 107 P CB 0.305 32.083 31.700 0.129 0.000 0.794 108 F N 3.705 123.650 119.950 -0.008 0.000 2.091 108 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 108 F C 1.636 177.639 175.800 0.339 0.000 1.103 108 F CA 1.734 59.760 58.000 0.043 0.000 1.228 108 F CB -0.449 38.371 39.000 -0.299 0.000 0.984 108 F HN 0.206 nan 8.300 nan 0.000 0.477 109 F N 0.496 120.608 119.950 0.270 0.000 2.451 109 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 109 F C 1.957 177.809 175.800 0.086 0.000 1.101 109 F CA 0.849 58.953 58.000 0.173 0.000 1.436 109 F CB -1.014 38.090 39.000 0.175 0.000 1.074 109 F HN 0.020 nan 8.300 nan 0.000 0.553 110 D N -0.130 120.421 120.400 0.251 0.000 2.339 110 D HA 0.141 4.780 4.640 -0.000 0.000 0.217 110 D C 0.919 177.242 176.300 0.038 0.000 1.050 110 D CA 0.220 54.297 54.000 0.128 0.000 0.856 110 D CB -0.119 40.748 40.800 0.110 0.000 0.922 110 D HN 0.052 nan 8.370 nan 0.000 0.518 111 A N 2.158 124.975 122.820 -0.005 0.000 2.396 111 A HA 0.391 4.711 4.320 -0.000 0.000 0.279 111 A C -2.200 175.228 177.584 -0.260 0.000 1.165 111 A CA -0.995 50.933 52.037 -0.181 0.000 0.824 111 A CB 0.050 18.815 19.000 -0.391 0.000 1.100 111 A HN -0.100 nan 8.150 nan 0.000 0.516 112 P HA 0.021 nan 4.420 nan 0.000 0.268 112 P C 0.401 177.566 177.300 -0.225 0.000 1.205 112 P CA -0.038 62.973 63.100 -0.147 0.000 0.771 112 P CB 0.313 31.953 31.700 -0.099 0.000 0.858 113 Y N 3.726 123.869 120.300 -0.262 0.000 2.256 113 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 113 Y C 2.225 177.995 175.900 -0.217 0.000 1.155 113 Y CA 2.041 59.967 58.100 -0.290 0.000 1.203 113 Y CB -0.873 37.461 38.460 -0.209 0.000 0.980 113 Y HN 0.441 nan 8.280 nan 0.000 0.530 114 A N -0.028 122.645 122.820 -0.246 0.000 1.940 114 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 114 A C 1.981 179.390 177.584 -0.292 0.000 1.176 114 A CA 2.137 54.025 52.037 -0.249 0.000 0.631 114 A CB -0.755 18.180 19.000 -0.108 0.000 0.814 114 A HN 0.510 nan 8.150 nan 0.000 0.446 115 D N -0.483 119.754 120.400 -0.272 0.000 2.103 115 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 115 D C 2.121 178.231 176.300 -0.317 0.000 0.978 115 D CA 1.353 55.216 54.000 -0.229 0.000 0.829 115 D CB -0.476 40.207 40.800 -0.195 0.000 0.981 115 D HN 0.202 nan 8.370 nan 0.000 0.464 116 V N 0.734 120.345 119.914 -0.505 0.000 2.343 116 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 116 V C 2.586 178.403 176.094 -0.462 0.000 1.051 116 V CA 1.857 63.831 62.300 -0.542 0.000 1.036 116 V CB -0.583 30.740 31.823 -0.833 0.000 0.654 116 V HN 0.184 nan 8.190 nan 0.000 0.451 117 S N -0.665 114.591 115.700 -0.739 0.000 2.368 117 S HA -0.282 4.188 4.470 -0.000 0.000 0.225 117 S C 2.144 176.622 174.600 -0.204 0.000 1.030 117 S CA 2.163 60.023 58.200 -0.566 0.000 0.999 117 S CB -0.287 62.465 63.200 -0.746 0.000 0.844 117 S HN 0.629 nan 8.310 nan 0.000 0.459 118 K N 0.050 120.360 120.400 -0.150 0.000 2.057 118 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 118 K C 2.139 178.794 176.600 0.092 0.000 1.049 118 K CA 1.362 57.656 56.287 0.013 0.000 0.931 118 K CB -0.789 31.738 32.500 0.045 0.000 0.714 118 K HN 0.436 nan 8.250 nan 0.000 0.440 119 G N 1.308 110.128 108.800 0.033 0.000 2.402 119 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 119 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 119 G C 1.490 176.442 174.900 0.086 0.000 1.162 119 G CA 0.753 45.886 45.100 0.054 0.000 0.777 119 G HN 0.263 nan 8.290 nan 0.000 0.539 120 I N -0.395 120.210 120.570 0.059 0.000 2.439 120 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 120 I C 2.396 178.628 176.117 0.192 0.000 1.139 120 I CA 1.051 62.418 61.300 0.110 0.000 1.438 120 I CB -0.370 37.680 38.000 0.083 0.000 1.085 120 I HN 0.319 nan 8.210 nan 0.000 0.427 121 H N 1.312 120.403 119.070 0.035 0.000 2.293 121 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 121 H C 2.445 177.851 175.328 0.131 0.000 1.082 121 H CA 1.721 57.798 56.048 0.049 0.000 1.308 121 H CB 0.215 29.944 29.762 -0.055 0.000 1.375 121 H HN 0.188 nan 8.280 nan 0.000 0.495 122 I N -0.018 120.640 120.570 0.147 0.000 2.353 122 I HA -0.199 3.970 4.170 -0.000 0.000 0.248 122 I C 2.239 178.464 176.117 0.180 0.000 1.119 122 I CA 1.059 62.393 61.300 0.058 0.000 1.417 122 I CB -0.073 37.930 38.000 0.005 0.000 1.078 122 I HN 0.240 nan 8.210 nan 0.000 0.421 123 S N 0.076 115.895 115.700 0.199 0.000 2.458 123 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 123 S C 1.743 176.460 174.600 0.196 0.000 1.019 123 S CA 0.860 59.186 58.200 0.209 0.000 0.937 123 S CB 0.368 63.658 63.200 0.150 0.000 0.788 123 S HN 0.517 nan 8.310 nan 0.000 0.511 124 A N -0.234 122.706 122.820 0.199 0.000 1.971 124 A HA 0.342 4.661 4.320 -0.000 0.000 0.200 124 A C 1.645 179.355 177.584 0.210 0.000 1.658 124 A CA -0.030 52.102 52.037 0.158 0.000 0.962 124 A CB -0.952 18.134 19.000 0.143 0.000 1.053 124 A HN 0.366 nan 8.150 nan 0.000 0.533 125 Y N 2.474 122.861 120.300 0.145 0.000 2.207 125 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 125 Y C 2.727 178.733 175.900 0.177 0.000 1.156 125 Y CA 2.297 60.482 58.100 0.142 0.000 1.182 125 Y CB -0.100 38.433 38.460 0.120 0.000 0.979 125 Y HN 0.406 nan 8.280 nan 0.000 0.521 126 S N -1.107 114.810 115.700 0.361 0.000 2.469 126 S HA -0.283 4.187 4.470 -0.000 0.000 0.238 126 S C 1.857 176.572 174.600 0.191 0.000 0.998 126 S CA 1.134 59.502 58.200 0.280 0.000 0.957 126 S CB -1.205 62.185 63.200 0.316 0.000 0.764 126 S HN 0.655 nan 8.310 nan 0.000 0.514 127 Y N 2.386 122.642 120.300 -0.073 0.000 2.200 127 Y HA 0.135 4.685 4.550 -0.000 0.000 0.290 127 Y C 2.591 178.404 175.900 -0.145 0.000 1.137 127 Y CA 0.725 58.660 58.100 -0.275 0.000 1.163 127 Y CB -0.889 37.325 38.460 -0.410 0.000 0.988 127 Y HN 0.345 nan 8.280 nan 0.000 0.518 128 A N -1.095 121.637 122.820 -0.146 0.000 1.897 128 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 128 A C 2.398 179.818 177.584 -0.275 0.000 1.181 128 A CA 1.667 53.556 52.037 -0.246 0.000 0.620 128 A CB -1.033 17.782 19.000 -0.307 0.000 0.821 128 A HN 0.441 nan 8.150 nan 0.000 0.443 129 S N -0.274 115.255 115.700 -0.285 0.000 2.370 129 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 129 S C 2.032 176.584 174.600 -0.081 0.000 1.033 129 S CA 1.892 60.007 58.200 -0.142 0.000 1.011 129 S CB -0.396 62.816 63.200 0.020 0.000 0.852 129 S HN 0.572 nan 8.310 nan 0.000 0.457 130 M N 0.795 120.351 119.600 -0.074 0.000 2.175 130 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 130 M C 2.480 178.691 176.300 -0.147 0.000 1.063 130 M CA 1.279 56.537 55.300 -0.070 0.000 1.119 130 M CB -0.477 32.120 32.600 -0.005 0.000 1.377 130 M HN 0.411 nan 8.290 nan 0.000 0.415 131 A N 0.407 123.082 122.820 -0.242 0.000 1.902 131 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 131 A C 2.118 179.586 177.584 -0.193 0.000 1.181 131 A CA 1.944 53.826 52.037 -0.258 0.000 0.623 131 A CB -0.659 18.153 19.000 -0.315 0.000 0.818 131 A HN 0.457 nan 8.150 nan 0.000 0.443 132 K N -0.276 120.034 120.400 -0.149 0.000 2.057 132 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 132 K C 2.113 178.659 176.600 -0.089 0.000 1.049 132 K CA 1.317 57.544 56.287 -0.101 0.000 0.931 132 K CB -0.330 32.128 32.500 -0.070 0.000 0.714 132 K HN 0.359 nan 8.250 nan 0.000 0.440 133 A N 0.840 123.614 122.820 -0.076 0.000 1.930 133 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 133 A C 1.976 179.514 177.584 -0.077 0.000 1.175 133 A CA 1.131 53.135 52.037 -0.054 0.000 0.627 133 A CB -0.259 18.725 19.000 -0.027 0.000 0.815 133 A HN 0.331 nan 8.150 nan 0.000 0.443 134 L N -1.254 119.902 121.223 -0.113 0.000 2.463 134 L HA 0.155 4.495 4.340 -0.000 0.000 0.219 134 L C 2.175 178.928 176.870 -0.195 0.000 1.088 134 L CA 0.006 54.771 54.840 -0.125 0.000 0.849 134 L CB -0.293 41.702 42.059 -0.106 0.000 1.012 134 L HN 0.266 nan 8.230 nan 0.000 0.468 135 L N 0.764 121.804 121.223 -0.306 0.000 2.081 135 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 135 L C -0.299 176.228 176.870 -0.571 0.000 1.080 135 L CA 1.650 56.143 54.840 -0.578 0.000 0.754 135 L CB -1.429 40.086 42.059 -0.907 0.000 0.893 135 L HN 0.222 nan 8.230 nan 0.000 0.433 136 P HA -0.140 nan 4.420 nan 0.000 0.223 136 P C 0.890 178.176 177.300 -0.024 0.000 1.144 136 P CA 1.283 64.348 63.100 -0.058 0.000 0.783 136 P CB -0.051 31.646 31.700 -0.004 0.000 0.771 137 I N -6.746 113.781 120.570 -0.072 0.000 3.424 137 I HA 0.387 4.557 4.170 -0.000 0.000 0.339 137 I C -0.119 175.971 176.117 -0.045 0.000 1.549 137 I CA -0.263 61.015 61.300 -0.036 0.000 1.049 137 I CB -0.219 37.762 38.000 -0.031 0.000 1.439 137 I HN -0.265 nan 8.210 nan 0.000 0.500 138 M N 1.276 120.840 119.600 -0.059 0.000 2.456 138 M HA 0.425 4.905 4.480 -0.000 0.000 0.324 138 M C -0.585 175.718 176.300 0.005 0.000 1.124 138 M CA -0.309 54.962 55.300 -0.047 0.000 0.959 138 M CB 2.271 34.814 32.600 -0.096 0.000 1.692 138 M HN 0.209 nan 8.290 nan 0.000 0.444 139 N N 2.018 120.722 118.700 0.007 0.000 2.513 139 N HA 0.345 5.085 4.740 -0.000 0.000 0.274 139 N C -2.568 172.960 175.510 0.030 0.000 1.189 139 N CA -1.267 51.796 53.050 0.022 0.000 0.975 139 N CB 0.629 39.120 38.487 0.008 0.000 1.157 139 N HN 0.278 nan 8.380 nan 0.000 0.465 140 P HA 0.065 nan 4.420 nan 0.000 0.268 140 P C 0.563 177.870 177.300 0.012 0.000 1.205 140 P CA 0.587 63.707 63.100 0.035 0.000 0.771 140 P CB 0.606 32.320 31.700 0.023 0.000 0.858 141 G N 1.296 110.101 108.800 0.009 0.000 2.176 141 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.253 141 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.253 141 G C 0.661 175.557 174.900 -0.007 0.000 0.979 141 G CA -0.165 44.929 45.100 -0.009 0.000 0.641 141 G HN 0.885 nan 8.290 nan 0.000 0.530 142 G N -0.602 108.201 108.800 0.004 0.000 2.651 142 G HA2 0.563 4.523 3.960 -0.000 0.000 0.260 142 G HA3 0.563 4.523 3.960 -0.000 0.000 0.260 142 G C 0.082 174.985 174.900 0.005 0.000 1.216 142 G CA 0.898 45.998 45.100 0.000 0.000 0.913 142 G HN 1.387 nan 8.290 nan 0.000 0.535 143 S N -1.075 114.629 115.700 0.006 0.000 2.572 143 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 143 S C -0.806 173.808 174.600 0.023 0.000 1.150 143 S CA -0.747 57.466 58.200 0.020 0.000 0.944 143 S CB 0.807 64.026 63.200 0.031 0.000 1.071 143 S HN 0.449 nan 8.310 nan 0.000 0.479 144 I N 4.285 124.876 120.570 0.034 0.000 2.378 144 I HA 0.564 4.733 4.170 -0.000 0.000 0.291 144 I C -0.863 175.337 176.117 0.138 0.000 0.992 144 I CA -0.872 60.456 61.300 0.046 0.000 1.154 144 I CB 1.924 39.905 38.000 -0.032 0.000 1.315 144 I HN 0.317 nan 8.210 nan 0.000 0.448 145 V N 4.730 124.746 119.914 0.171 0.000 2.588 145 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 145 V C 0.268 176.527 176.094 0.274 0.000 1.042 145 V CA -0.484 61.930 62.300 0.189 0.000 0.877 145 V CB 1.836 33.730 31.823 0.118 0.000 0.996 145 V HN 0.899 nan 8.190 nan 0.000 0.425 146 G N 3.622 112.541 108.800 0.198 0.000 2.537 146 G HA2 0.710 4.670 3.960 -0.000 0.000 0.308 146 G HA3 0.710 4.670 3.960 -0.000 0.000 0.308 146 G C -0.992 173.937 174.900 0.048 0.000 1.237 146 G CA -0.869 44.320 45.100 0.150 0.000 0.968 146 G HN 0.374 nan 8.290 nan 0.000 0.481 147 M N 1.377 121.043 119.600 0.110 0.000 2.209 147 M HA 0.437 4.917 4.480 -0.000 0.000 0.355 147 M C -0.966 175.368 176.300 0.056 0.000 1.171 147 M CA -0.860 54.491 55.300 0.085 0.000 1.069 147 M CB 1.250 33.926 32.600 0.128 0.000 1.622 147 M HN 0.627 nan 8.290 nan 0.000 0.459 148 D N 1.556 121.979 120.400 0.037 0.000 2.547 148 D HA 0.586 5.226 4.640 -0.000 0.000 0.231 148 D C -2.005 174.388 176.300 0.154 0.000 1.099 148 D CA -0.335 53.697 54.000 0.053 0.000 0.901 148 D CB 1.947 42.708 40.800 -0.066 0.000 1.478 148 D HN 0.454 nan 8.370 nan 0.000 0.471 149 F N 1.743 121.706 119.950 0.021 0.000 2.553 149 F HA 0.231 4.758 4.527 0.000 0.000 0.335 149 F C -0.472 175.364 175.800 0.059 0.000 1.148 149 F CA -1.032 56.970 58.000 0.003 0.000 0.963 149 F CB 1.236 40.215 39.000 -0.036 0.000 1.217 149 F HN 0.202 nan 8.300 nan 0.000 0.441 150 D N 8.329 128.535 120.400 -0.324 0.000 2.854 150 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 150 D C -1.811 174.405 176.300 -0.141 0.000 1.243 150 D CA -0.454 53.440 54.000 -0.177 0.000 0.883 150 D CB 0.852 41.582 40.800 -0.117 0.000 1.145 150 D HN 0.282 nan 8.370 nan 0.000 0.555 151 P HA 0.124 nan 4.420 nan 0.000 0.269 151 P C 0.607 177.929 177.300 0.037 0.000 1.478 151 P CA -0.259 62.889 63.100 0.080 0.000 1.045 151 P CB 0.499 32.285 31.700 0.144 0.000 1.512 152 S N 0.139 115.843 115.700 0.007 0.000 2.419 152 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 152 S C 1.005 175.594 174.600 -0.017 0.000 1.019 152 S CA 0.959 59.158 58.200 -0.001 0.000 0.982 152 S CB -0.199 62.996 63.200 -0.008 0.000 0.789 152 S HN 0.335 nan 8.310 nan 0.000 0.490 153 R N -0.423 120.062 120.500 -0.026 0.000 2.795 153 R HA 0.669 5.009 4.340 -0.000 0.000 0.275 153 R C -0.655 175.630 176.300 -0.025 0.000 0.981 153 R CA -0.583 55.495 56.100 -0.037 0.000 0.917 153 R CB 1.603 31.870 30.300 -0.054 0.000 1.202 153 R HN 0.161 nan 8.270 nan 0.000 0.469 154 A N 2.834 125.624 122.820 -0.050 0.000 2.313 154 A HA 0.678 4.998 4.320 -0.000 0.000 0.261 154 A C 0.046 177.613 177.584 -0.028 0.000 1.090 154 A CA -0.267 51.732 52.037 -0.062 0.000 0.807 154 A CB 0.434 19.347 19.000 -0.146 0.000 1.055 154 A HN 0.799 nan 8.150 nan 0.000 0.492 155 M N -1.091 118.507 119.600 -0.003 0.000 2.682 155 M HA 0.594 5.074 4.480 -0.000 0.000 0.272 155 M C -3.093 173.226 176.300 0.031 0.000 1.232 155 M CA -1.797 53.522 55.300 0.030 0.000 0.849 155 M CB 1.017 33.672 32.600 0.092 0.000 1.695 155 M HN 0.250 nan 8.290 nan 0.000 0.481 156 P HA 0.409 nan 4.420 nan 0.000 0.271 156 P C 0.401 177.750 177.300 0.081 0.000 1.218 156 P CA 1.040 64.158 63.100 0.030 0.000 0.780 156 P CB 0.960 32.676 31.700 0.026 0.000 0.901 157 A N 1.410 124.274 122.820 0.073 0.000 3.310 157 A HA -0.365 3.955 4.320 -0.000 0.000 0.240 157 A C 1.765 179.452 177.584 0.172 0.000 0.530 157 A CA 2.058 54.159 52.037 0.107 0.000 1.129 157 A CB -2.940 16.116 19.000 0.092 0.000 1.333 157 A HN 0.575 nan 8.150 nan 0.000 0.674 158 Y N 1.391 121.716 120.300 0.042 0.000 2.315 158 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 158 Y C 1.521 177.466 175.900 0.075 0.000 1.154 158 Y CA 1.685 59.821 58.100 0.060 0.000 1.229 158 Y CB -0.312 38.211 38.460 0.106 0.000 0.980 158 Y HN 0.696 nan 8.280 nan 0.000 0.540 159 N N -1.224 117.528 118.700 0.087 0.000 1.104 159 N HA -0.390 4.350 4.740 -0.000 0.000 0.137 159 N C 0.978 176.474 175.510 -0.023 0.000 0.520 159 N CA 2.304 55.381 53.050 0.046 0.000 0.935 159 N CB -1.724 36.887 38.487 0.207 0.000 1.411 159 N HN 0.499 nan 8.380 nan 0.000 0.508 160 W N 0.181 121.561 121.300 0.134 0.000 2.421 160 W HA 0.061 4.721 4.660 -0.000 0.000 0.270 160 W C 2.550 178.993 176.519 -0.127 0.000 1.233 160 W CA 0.728 58.092 57.345 0.031 0.000 1.226 160 W CB -0.328 29.083 29.460 -0.082 0.000 1.121 160 W HN 0.379 nan 8.180 nan 0.000 0.579 161 M N 0.310 119.805 119.600 -0.175 0.000 2.229 161 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 161 M C 1.876 177.877 176.300 -0.499 0.000 1.063 161 M CA 1.940 56.979 55.300 -0.434 0.000 1.114 161 M CB -1.000 31.115 32.600 -0.808 0.000 1.387 161 M HN -0.175 nan 8.290 nan 0.000 0.420 162 T N -0.584 113.655 114.554 -0.525 0.000 2.708 162 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 162 T C 1.873 176.603 174.700 0.049 0.000 1.037 162 T CA 1.753 63.833 62.100 -0.032 0.000 1.146 162 T CB -0.714 68.234 68.868 0.134 0.000 0.865 162 T HN 0.245 nan 8.240 nan 0.000 0.435 163 V N 1.853 121.793 119.914 0.044 0.000 2.343 163 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 163 V C 2.954 179.134 176.094 0.143 0.000 1.051 163 V CA 1.647 64.021 62.300 0.123 0.000 1.036 163 V CB -1.281 30.686 31.823 0.239 0.000 0.654 163 V HN 0.558 nan 8.190 nan 0.000 0.451 164 A N -0.513 122.382 122.820 0.125 0.000 1.933 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 164 A C 2.272 179.916 177.584 0.100 0.000 1.175 164 A CA 1.570 53.675 52.037 0.113 0.000 0.628 164 A CB -0.368 18.680 19.000 0.080 0.000 0.814 164 A HN 0.397 nan 8.150 nan 0.000 0.444 165 K N 0.205 120.666 120.400 0.102 0.000 2.155 165 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 165 K C 2.225 178.879 176.600 0.090 0.000 1.052 165 K CA 1.298 57.656 56.287 0.119 0.000 0.948 165 K CB -0.603 32.026 32.500 0.216 0.000 0.728 165 K HN 0.445 nan 8.250 nan 0.000 0.448 166 S N 1.147 116.905 115.700 0.097 0.000 2.382 166 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 166 S C 2.053 176.701 174.600 0.080 0.000 1.027 166 S CA 1.191 59.440 58.200 0.081 0.000 0.991 166 S CB -0.126 63.123 63.200 0.082 0.000 0.823 166 S HN 0.430 nan 8.310 nan 0.000 0.469 167 A N 1.304 124.180 122.820 0.094 0.000 1.898 167 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 167 A C 2.099 179.727 177.584 0.074 0.000 1.181 167 A CA 1.230 53.325 52.037 0.097 0.000 0.620 167 A CB -0.678 18.393 19.000 0.119 0.000 0.819 167 A HN 0.431 nan 8.150 nan 0.000 0.442 168 L N 0.341 121.592 121.223 0.046 0.000 2.042 168 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 168 L C 2.123 178.953 176.870 -0.067 0.000 1.076 168 L CA 2.485 57.309 54.840 -0.027 0.000 0.749 168 L CB -0.634 41.384 42.059 -0.068 0.000 0.893 168 L HN 0.525 nan 8.230 nan 0.000 0.432 169 E N -1.139 119.044 120.200 -0.029 0.000 2.110 169 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 169 E C 2.247 178.864 176.600 0.027 0.000 0.988 169 E CA 1.290 57.671 56.400 -0.031 0.000 0.804 169 E CB -0.209 29.488 29.700 -0.006 0.000 0.745 169 E HN 0.538 nan 8.360 nan 0.000 0.458 170 S N 0.150 115.898 115.700 0.080 0.000 2.368 170 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 170 S C 2.124 176.878 174.600 0.257 0.000 1.029 170 S CA 0.592 58.893 58.200 0.168 0.000 0.988 170 S CB -0.005 63.296 63.200 0.168 0.000 0.838 170 S HN 0.050 nan 8.310 nan 0.000 0.462 171 V N 2.611 122.627 119.914 0.170 0.000 2.343 171 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 171 V C 2.368 178.604 176.094 0.236 0.000 1.051 171 V CA 2.102 64.519 62.300 0.195 0.000 1.036 171 V CB -1.039 30.860 31.823 0.127 0.000 0.654 171 V HN 0.584 nan 8.190 nan 0.000 0.451 172 N N 0.554 119.320 118.700 0.111 0.000 2.149 172 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 172 N C 1.939 177.524 175.510 0.126 0.000 1.019 172 N CA 1.649 54.762 53.050 0.105 0.000 0.857 172 N CB -0.210 38.210 38.487 -0.112 0.000 0.997 172 N HN 0.413 nan 8.380 nan 0.000 0.426 173 R N -1.369 119.181 120.500 0.083 0.000 2.115 173 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 173 R C 1.662 177.900 176.300 -0.103 0.000 1.111 173 R CA 1.160 57.244 56.100 -0.027 0.000 0.976 173 R CB -0.329 29.916 30.300 -0.091 0.000 0.870 173 R HN 0.307 nan 8.270 nan 0.000 0.445 174 F N -0.275 119.704 119.950 0.048 0.000 2.234 174 F HA -0.088 4.439 4.527 0.000 0.000 0.296 174 F C 2.304 178.132 175.800 0.046 0.000 1.089 174 F CA 0.671 58.696 58.000 0.043 0.000 1.343 174 F CB -0.273 38.750 39.000 0.038 0.000 1.040 174 F HN -0.257 nan 8.300 nan 0.000 0.498 175 V N -0.026 120.025 119.914 0.228 0.000 2.490 175 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 175 V C 2.535 178.685 176.094 0.094 0.000 1.061 175 V CA 1.711 64.093 62.300 0.137 0.000 1.064 175 V CB -1.250 30.659 31.823 0.143 0.000 0.670 175 V HN 0.354 nan 8.190 nan 0.000 0.461 176 A N 0.096 122.969 122.820 0.087 0.000 1.933 176 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 176 A C 2.366 179.971 177.584 0.036 0.000 1.175 176 A CA 1.765 53.833 52.037 0.051 0.000 0.628 176 A CB -0.446 18.569 19.000 0.026 0.000 0.814 176 A HN 0.533 nan 8.150 nan 0.000 0.444 177 R N -0.448 120.063 120.500 0.019 0.000 2.081 177 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 177 R C 2.057 178.394 176.300 0.062 0.000 1.131 177 R CA 1.404 57.514 56.100 0.017 0.000 0.960 177 R CB -0.276 30.020 30.300 -0.006 0.000 0.856 177 R HN 0.477 nan 8.270 nan 0.000 0.436 178 E N 0.749 121.005 120.200 0.093 0.000 2.047 178 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 178 E C 2.070 178.783 176.600 0.188 0.000 0.987 178 E CA 1.370 57.848 56.400 0.130 0.000 0.799 178 E CB -0.352 29.418 29.700 0.117 0.000 0.752 178 E HN 0.331 nan 8.360 nan 0.000 0.449 179 A N 1.234 124.132 122.820 0.129 0.000 1.972 179 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 179 A C 2.472 180.161 177.584 0.176 0.000 1.169 179 A CA 1.819 53.939 52.037 0.138 0.000 0.635 179 A CB -1.104 17.921 19.000 0.041 0.000 0.810 179 A HN 0.331 nan 8.150 nan 0.000 0.446 180 G N -0.106 108.758 108.800 0.108 0.000 2.462 180 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 180 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 180 G C 1.566 176.503 174.900 0.063 0.000 1.121 180 G CA 1.103 46.245 45.100 0.071 0.000 0.758 180 G HN 0.632 nan 8.290 nan 0.000 0.559 181 K N -0.778 119.663 120.400 0.069 0.000 2.283 181 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 181 K C 1.364 177.871 176.600 -0.154 0.000 1.048 181 K CA 0.779 57.027 56.287 -0.065 0.000 0.948 181 K CB -0.094 32.321 32.500 -0.140 0.000 0.742 181 K HN 0.495 nan 8.250 nan 0.000 0.458 182 Y N -0.224 120.071 120.300 -0.007 0.000 2.458 182 Y HA 0.207 4.757 4.550 -0.000 0.000 0.256 182 Y C 1.227 177.120 175.900 -0.011 0.000 1.159 182 Y CA 0.014 58.108 58.100 -0.009 0.000 1.261 182 Y CB 0.742 39.195 38.460 -0.011 0.000 1.119 182 Y HN 0.163 nan 8.280 nan 0.000 0.524 183 G N 0.661 109.528 108.800 0.112 0.000 2.176 183 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 183 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 183 G C -0.361 174.577 174.900 0.064 0.000 1.024 183 G CA 0.275 45.413 45.100 0.062 0.000 0.755 183 G HN 0.149 nan 8.290 nan 0.000 0.507 184 V N 0.088 120.054 119.914 0.086 0.000 2.581 184 V HA 0.629 4.749 4.120 -0.000 0.000 0.303 184 V C 0.823 176.941 176.094 0.041 0.000 1.041 184 V CA -0.904 61.427 62.300 0.051 0.000 0.907 184 V CB 1.704 33.545 31.823 0.031 0.000 0.994 184 V HN 0.416 nan 8.190 nan 0.000 0.442 185 R N 1.712 122.230 120.500 0.030 0.000 2.500 185 R HA 0.678 5.018 4.340 -0.000 0.000 0.277 185 R C -0.394 175.934 176.300 0.046 0.000 1.026 185 R CA -0.290 55.832 56.100 0.035 0.000 1.058 185 R CB 1.580 31.899 30.300 0.032 0.000 1.078 185 R HN 0.676 nan 8.270 nan 0.000 0.509 186 S N 1.631 117.369 115.700 0.064 0.000 2.733 186 S HA 0.461 4.931 4.470 -0.000 0.000 0.294 186 S C -1.323 173.341 174.600 0.107 0.000 1.149 186 S CA -0.787 57.480 58.200 0.113 0.000 1.034 186 S CB 0.470 63.751 63.200 0.136 0.000 1.015 186 S HN 0.610 nan 8.310 nan 0.000 0.486 187 N N 3.032 121.799 118.700 0.112 0.000 2.610 187 N HA 0.551 5.291 4.740 -0.000 0.000 0.264 187 N C -1.645 173.867 175.510 0.003 0.000 1.348 187 N CA -0.592 52.483 53.050 0.041 0.000 0.819 187 N CB 1.715 40.219 38.487 0.029 0.000 1.521 187 N HN 0.492 nan 8.380 nan 0.000 0.497 188 L N 0.776 121.953 121.223 -0.077 0.000 2.342 188 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 188 L C -0.475 176.321 176.870 -0.124 0.000 1.008 188 L CA -1.080 53.685 54.840 -0.125 0.000 0.818 188 L CB 2.233 44.170 42.059 -0.202 0.000 1.296 188 L HN 0.105 nan 8.230 nan 0.000 0.427 189 V N 1.955 121.817 119.914 -0.087 0.000 2.357 189 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 189 V C 0.267 176.292 176.094 -0.115 0.000 1.018 189 V CA -0.543 61.705 62.300 -0.087 0.000 0.841 189 V CB 1.481 33.307 31.823 0.004 0.000 0.991 189 V HN 0.824 nan 8.190 nan 0.000 0.437 190 A N 4.830 127.496 122.820 -0.257 0.000 2.316 190 A HA 0.808 5.128 4.320 -0.000 0.000 0.311 190 A C 0.457 178.001 177.584 -0.067 0.000 1.339 190 A CA -0.038 51.861 52.037 -0.229 0.000 0.960 190 A CB 0.255 18.912 19.000 -0.571 0.000 1.152 190 A HN 1.124 nan 8.150 nan 0.000 0.547 191 A N 2.459 125.309 122.820 0.049 0.000 2.282 191 A HA 0.796 5.116 4.320 -0.000 0.000 0.319 191 A C 0.828 178.395 177.584 -0.028 0.000 1.121 191 A CA 0.049 52.131 52.037 0.076 0.000 0.836 191 A CB 0.479 19.576 19.000 0.162 0.000 1.146 191 A HN 1.369 nan 8.150 nan 0.000 0.494 192 G N -0.379 108.148 108.800 -0.455 0.000 2.621 192 G HA2 0.511 4.471 3.960 -0.000 0.000 0.271 192 G HA3 0.511 4.471 3.960 -0.000 0.000 0.271 192 G C -2.775 171.803 174.900 -0.536 0.000 1.236 192 G CA -1.324 43.053 45.100 -1.205 0.000 0.958 192 G HN 0.514 nan 8.290 nan 0.000 0.512 193 P HA 0.189 nan 4.420 nan 0.000 0.267 193 P C -0.554 176.808 177.300 0.104 0.000 1.209 193 P CA 0.044 62.959 63.100 -0.308 0.000 0.763 193 P CB 0.688 32.170 31.700 -0.364 0.000 0.816 194 I N 3.605 124.177 120.570 0.003 0.000 2.406 194 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 194 I C 0.727 176.823 176.117 -0.035 0.000 0.999 194 I CA -0.972 60.342 61.300 0.023 0.000 1.124 194 I CB 1.731 39.749 38.000 0.031 0.000 1.289 194 I HN 0.203 nan 8.210 nan 0.000 0.441 195 R N 4.938 125.414 120.500 -0.040 0.000 3.247 195 R HA 0.162 4.502 4.340 -0.000 0.000 0.212 195 R C 0.379 176.661 176.300 -0.030 0.000 1.604 195 R CA -0.021 56.056 56.100 -0.039 0.000 1.279 195 R CB -0.641 29.637 30.300 -0.037 0.000 1.277 195 R HN 0.794 nan 8.270 nan 0.000 0.669 196 T N -1.335 113.206 114.554 -0.021 0.000 2.729 196 T HA 0.071 4.421 4.350 -0.000 0.000 0.298 196 T C 1.549 176.246 174.700 -0.004 0.000 1.013 196 T CA -0.746 61.353 62.100 -0.002 0.000 0.957 196 T CB 0.557 69.432 68.868 0.012 0.000 1.130 196 T HN 0.414 nan 8.240 nan 0.000 0.526 197 L N 0.499 121.723 121.223 0.003 0.000 1.970 197 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 197 L C 2.967 179.840 176.870 0.005 0.000 1.071 197 L CA 2.141 56.981 54.840 0.000 0.000 0.751 197 L CB -1.234 40.826 42.059 0.001 0.000 0.889 197 L HN 0.955 nan 8.230 nan 0.000 0.432 198 A N -0.446 122.382 122.820 0.014 0.000 1.940 198 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 198 A C 2.153 179.739 177.584 0.005 0.000 1.176 198 A CA 1.983 54.030 52.037 0.018 0.000 0.631 198 A CB -0.456 18.564 19.000 0.033 0.000 0.814 198 A HN 0.504 nan 8.150 nan 0.000 0.446 199 M N -0.220 119.376 119.600 -0.008 0.000 2.175 199 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 199 M C 2.259 178.550 176.300 -0.015 0.000 1.063 199 M CA 1.564 56.850 55.300 -0.023 0.000 1.119 199 M CB -1.634 30.939 32.600 -0.045 0.000 1.377 199 M HN 0.386 nan 8.290 nan 0.000 0.415 200 S N 0.724 116.417 115.700 -0.011 0.000 2.402 200 S HA 0.007 4.477 4.470 -0.000 0.000 0.229 200 S C 2.052 176.651 174.600 -0.001 0.000 1.021 200 S CA 1.041 59.237 58.200 -0.007 0.000 0.974 200 S CB -0.225 62.970 63.200 -0.008 0.000 0.800 200 S HN 0.551 nan 8.310 nan 0.000 0.484 201 A N 1.817 124.638 122.820 0.002 0.000 1.898 201 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 201 A C 1.916 179.505 177.584 0.008 0.000 1.181 201 A CA 1.039 53.080 52.037 0.007 0.000 0.620 201 A CB -0.488 18.519 19.000 0.011 0.000 0.819 201 A HN 0.415 nan 8.150 nan 0.000 0.442 202 I N -0.041 120.533 120.570 0.007 0.000 2.252 202 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 202 I C 2.440 178.562 176.117 0.009 0.000 1.102 202 I CA 1.020 62.325 61.300 0.009 0.000 1.385 202 I CB -1.468 36.536 38.000 0.007 0.000 1.064 202 I HN 0.118 nan 8.210 nan 0.000 0.414 203 V N 1.424 121.340 119.914 0.004 0.000 2.490 203 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 203 V C 2.495 178.594 176.094 0.008 0.000 1.061 203 V CA 1.884 64.187 62.300 0.006 0.000 1.064 203 V CB -1.291 30.534 31.823 0.003 0.000 0.670 203 V HN 0.527 nan 8.190 nan 0.000 0.461 204 G N -0.905 107.899 108.800 0.007 0.000 2.848 204 G HA2 0.292 4.251 3.960 -0.000 0.000 0.208 204 G HA3 0.292 4.251 3.960 -0.000 0.000 0.208 204 G C 1.193 176.100 174.900 0.010 0.000 1.152 204 G CA 0.727 45.831 45.100 0.008 0.000 0.789 204 G HN 0.996 nan 8.290 nan 0.000 0.531 205 G N -1.212 107.595 108.800 0.012 0.000 2.144 205 G HA2 0.043 4.003 3.960 -0.000 0.000 0.218 205 G HA3 0.043 4.003 3.960 -0.000 0.000 0.218 205 G C 1.223 176.132 174.900 0.016 0.000 0.988 205 G CA 0.855 45.964 45.100 0.015 0.000 0.659 205 G HN 1.068 nan 8.290 nan 0.000 0.522 206 A N -0.421 122.408 122.820 0.015 0.000 1.986 206 A HA 0.251 4.571 4.320 -0.000 0.000 0.220 206 A C 1.895 179.490 177.584 0.019 0.000 1.171 206 A CA 1.737 53.784 52.037 0.017 0.000 0.640 206 A CB -0.159 18.851 19.000 0.017 0.000 0.811 206 A HN 0.992 nan 8.150 nan 0.000 0.451 207 L N -1.045 120.190 121.223 0.020 0.000 3.110 207 L HA 0.456 4.796 4.340 -0.000 0.000 0.266 207 L C 0.600 177.486 176.870 0.026 0.000 1.257 207 L CA 0.124 54.978 54.840 0.023 0.000 1.038 207 L CB -0.157 41.917 42.059 0.025 0.000 1.395 207 L HN 0.536 nan 8.230 nan 0.000 0.566 208 G N 0.640 109.454 108.800 0.023 0.000 2.674 208 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 208 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 208 G C 0.156 175.069 174.900 0.022 0.000 1.195 208 G CA -0.213 44.901 45.100 0.024 0.000 0.776 208 G HN 0.194 nan 8.290 nan 0.000 0.654 209 E N 0.705 120.917 120.200 0.020 0.000 2.051 209 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 209 E C 2.408 179.020 176.600 0.020 0.000 0.991 209 E CA 2.432 58.843 56.400 0.019 0.000 0.799 209 E CB -0.035 29.675 29.700 0.017 0.000 0.748 209 E HN 0.652 nan 8.360 nan 0.000 0.449 210 E N 0.682 120.895 120.200 0.021 0.000 2.153 210 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 210 E C 2.064 178.680 176.600 0.026 0.000 0.988 210 E CA 1.219 57.633 56.400 0.022 0.000 0.811 210 E CB -0.735 28.978 29.700 0.021 0.000 0.746 210 E HN 0.344 nan 8.360 nan 0.000 0.466 211 A N 1.847 124.684 122.820 0.029 0.000 1.930 211 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 211 A C 2.559 180.161 177.584 0.030 0.000 1.175 211 A CA 1.736 53.794 52.037 0.034 0.000 0.627 211 A CB -1.164 17.859 19.000 0.038 0.000 0.815 211 A HN 0.388 nan 8.150 nan 0.000 0.443 212 G N -0.532 108.282 108.800 0.025 0.000 2.402 212 G HA2 0.047 4.007 3.960 -0.000 0.000 0.216 212 G HA3 0.047 4.007 3.960 -0.000 0.000 0.216 212 G C 1.723 176.636 174.900 0.022 0.000 1.162 212 G CA 1.307 46.419 45.100 0.020 0.000 0.777 212 G HN 0.757 nan 8.290 nan 0.000 0.539 213 A N 0.417 123.250 122.820 0.023 0.000 1.933 213 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 213 A C 2.317 179.919 177.584 0.029 0.000 1.175 213 A CA 1.910 53.961 52.037 0.024 0.000 0.628 213 A CB -0.390 18.623 19.000 0.021 0.000 0.814 213 A HN 0.444 nan 8.150 nan 0.000 0.444 214 Q N -0.610 119.208 119.800 0.031 0.000 2.167 214 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 214 Q C 1.940 177.967 176.000 0.045 0.000 0.970 214 Q CA 1.312 57.137 55.803 0.037 0.000 0.855 214 Q CB -0.243 28.517 28.738 0.037 0.000 0.911 214 Q HN 0.747 nan 8.270 nan 0.000 0.438 215 I N 0.390 120.981 120.570 0.036 0.000 2.315 215 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 215 I C 2.339 178.479 176.117 0.039 0.000 1.117 215 I CA 1.057 62.374 61.300 0.029 0.000 1.404 215 I CB -0.237 37.766 38.000 0.005 0.000 1.071 215 I HN 0.280 nan 8.210 nan 0.000 0.419 216 Q N 0.583 120.404 119.800 0.036 0.000 2.124 216 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 216 Q C 2.428 178.464 176.000 0.060 0.000 0.977 216 Q CA 1.369 57.198 55.803 0.043 0.000 0.850 216 Q CB -0.032 28.725 28.738 0.033 0.000 0.901 216 Q HN 0.540 nan 8.270 nan 0.000 0.429 217 L N 0.119 121.377 121.223 0.058 0.000 2.056 217 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 217 L C 2.407 179.335 176.870 0.096 0.000 1.078 217 L CA 0.542 55.421 54.840 0.065 0.000 0.749 217 L CB -0.397 41.692 42.059 0.050 0.000 0.901 217 L HN 0.267 nan 8.230 nan 0.000 0.433 218 L N 0.025 121.315 121.223 0.111 0.000 2.017 218 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 218 L C 2.438 179.455 176.870 0.245 0.000 1.073 218 L CA 1.800 56.747 54.840 0.180 0.000 0.745 218 L CB -0.360 41.803 42.059 0.173 0.000 0.894 218 L HN 0.206 nan 8.230 nan 0.000 0.432 219 E N -0.462 119.839 120.200 0.170 0.000 2.077 219 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 219 E C 2.054 178.797 176.600 0.237 0.000 0.989 219 E CA 1.690 58.203 56.400 0.188 0.000 0.800 219 E CB -0.215 29.551 29.700 0.110 0.000 0.746 219 E HN 0.641 nan 8.360 nan 0.000 0.452 220 E N 0.213 120.513 120.200 0.166 0.000 2.072 220 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 220 E C 2.235 178.930 176.600 0.158 0.000 0.985 220 E CA 0.956 57.442 56.400 0.144 0.000 0.801 220 E CB -0.212 29.543 29.700 0.093 0.000 0.750 220 E HN 0.328 nan 8.360 nan 0.000 0.452 221 G N 0.723 109.614 108.800 0.151 0.000 2.443 221 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 221 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 221 G C 1.116 176.093 174.900 0.129 0.000 1.131 221 G CA 0.155 45.320 45.100 0.108 0.000 0.775 221 G HN 0.264 nan 8.290 nan 0.000 0.547 222 W N 1.472 122.791 121.300 0.031 0.000 2.355 222 W HA -0.090 4.570 4.660 0.000 0.000 0.309 222 W C 1.998 178.561 176.519 0.074 0.000 1.206 222 W CA 1.771 59.121 57.345 0.009 0.000 1.284 222 W CB -0.382 29.064 29.460 -0.023 0.000 1.145 222 W HN 0.364 nan 8.180 nan 0.000 0.502 223 D N -0.242 120.422 120.400 0.439 0.000 2.144 223 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 223 D C 2.134 178.548 176.300 0.189 0.000 0.984 223 D CA 1.721 55.934 54.000 0.354 0.000 0.834 223 D CB -0.208 40.763 40.800 0.285 0.000 0.955 223 D HN 0.242 nan 8.370 nan 0.000 0.465 224 Q N -0.464 119.413 119.800 0.127 0.000 2.079 224 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 224 Q C 2.410 178.419 176.000 0.016 0.000 0.974 224 Q CA 0.889 56.729 55.803 0.060 0.000 0.840 224 Q CB -0.010 28.753 28.738 0.041 0.000 0.898 224 Q HN 0.289 nan 8.270 nan 0.000 0.430 225 R N 0.610 121.092 120.500 -0.030 0.000 2.090 225 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 225 R C 0.714 176.955 176.300 -0.097 0.000 1.110 225 R CA 0.506 56.540 56.100 -0.110 0.000 0.973 225 R CB -0.201 29.955 30.300 -0.239 0.000 0.869 225 R HN 0.068 nan 8.270 nan 0.000 0.440 226 A N 2.461 125.258 122.820 -0.039 0.000 2.515 226 A HA 0.114 4.434 4.320 -0.000 0.000 0.263 226 A C -1.717 175.896 177.584 0.047 0.000 1.096 226 A CA -0.992 51.063 52.037 0.031 0.000 0.769 226 A CB 0.200 19.326 19.000 0.211 0.000 1.040 226 A HN 0.016 nan 8.150 nan 0.000 0.505 227 P HA -0.166 nan 4.420 nan 0.000 0.218 227 P C 0.915 178.243 177.300 0.046 0.000 1.148 227 P CA 1.341 64.450 63.100 0.016 0.000 0.822 227 P CB -0.004 31.692 31.700 -0.006 0.000 0.784 228 I N -6.287 114.332 120.570 0.082 0.000 3.941 228 I HA 0.490 4.660 4.170 -0.000 0.000 0.335 228 I C 0.625 176.818 176.117 0.126 0.000 1.402 228 I CA -0.366 60.989 61.300 0.092 0.000 1.112 228 I CB -0.405 37.652 38.000 0.096 0.000 1.043 228 I HN -0.070 nan 8.210 nan 0.000 0.395 229 G N 1.400 110.294 108.800 0.156 0.000 2.829 229 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.628 229 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.628 229 G C -1.297 173.815 174.900 0.354 0.000 1.412 229 G CA -0.131 45.090 45.100 0.201 0.000 0.864 229 G HN 0.558 nan 8.290 nan 0.000 0.544 230 W N 1.745 123.119 121.300 0.124 0.000 3.132 230 W HA 0.524 5.184 4.660 -0.000 0.000 0.337 230 W C -1.198 175.366 176.519 0.075 0.000 1.082 230 W CA -0.862 56.567 57.345 0.140 0.000 1.242 230 W CB 1.922 31.553 29.460 0.285 0.000 1.354 230 W HN 0.687 nan 8.180 nan 0.000 0.461 231 N N 6.076 124.340 118.700 -0.728 0.000 2.546 231 N HA 0.129 4.869 4.740 -0.000 0.000 0.238 231 N C 1.141 176.173 175.510 -0.798 0.000 0.984 231 N CA -0.312 52.407 53.050 -0.552 0.000 0.935 231 N CB 0.917 39.183 38.487 -0.369 0.000 1.122 231 N HN 0.571 nan 8.380 nan 0.000 0.510 232 M N 1.594 120.914 119.600 -0.468 0.000 2.539 232 M HA 0.007 4.487 4.480 -0.000 0.000 0.261 232 M C 0.292 176.468 176.300 -0.207 0.000 1.069 232 M CA 1.312 56.467 55.300 -0.242 0.000 1.081 232 M CB -0.071 32.529 32.600 -0.001 0.000 1.412 232 M HN 0.151 nan 8.290 nan 0.000 0.482 233 K N 0.425 120.693 120.400 -0.220 0.000 2.404 233 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 233 K C -0.469 176.004 176.600 -0.210 0.000 1.023 233 K CA 0.089 56.276 56.287 -0.167 0.000 1.094 233 K CB 0.193 32.623 32.500 -0.117 0.000 0.841 233 K HN 0.274 nan 8.250 nan 0.000 0.523 234 D N 0.186 120.406 120.400 -0.299 0.000 2.454 234 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 234 D C 0.067 176.163 176.300 -0.339 0.000 1.129 234 D CA -0.391 53.428 54.000 -0.303 0.000 0.877 234 D CB 1.460 42.095 40.800 -0.274 0.000 1.082 234 D HN 0.047 nan 8.370 nan 0.000 0.537 235 A N 2.681 125.285 122.820 -0.360 0.000 2.218 235 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 235 A C 1.873 179.362 177.584 -0.158 0.000 1.168 235 A CA 0.573 52.449 52.037 -0.267 0.000 0.804 235 A CB -0.196 18.601 19.000 -0.338 0.000 0.834 235 A HN 0.567 nan 8.150 nan 0.000 0.482 236 T N 1.529 115.985 114.554 -0.163 0.000 2.720 236 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 236 T C -0.275 174.422 174.700 -0.005 0.000 1.037 236 T CA 2.034 64.109 62.100 -0.041 0.000 1.144 236 T CB -1.070 67.780 68.868 -0.030 0.000 0.864 236 T HN 0.402 nan 8.240 nan 0.000 0.444 237 P HA 0.002 nan 4.420 nan 0.000 0.218 237 P C 1.574 178.931 177.300 0.094 0.000 1.149 237 P CA 0.520 63.639 63.100 0.032 0.000 0.817 237 P CB -0.146 31.561 31.700 0.011 0.000 0.785 238 V N 0.041 120.018 119.914 0.104 0.000 2.379 238 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 238 V C 2.449 178.609 176.094 0.110 0.000 1.044 238 V CA 2.120 64.508 62.300 0.146 0.000 1.036 238 V CB -1.679 30.246 31.823 0.169 0.000 0.664 238 V HN 0.085 nan 8.190 nan 0.000 0.453 239 A N -0.140 122.737 122.820 0.094 0.000 1.902 239 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 239 A C 2.280 179.913 177.584 0.081 0.000 1.181 239 A CA 1.975 54.070 52.037 0.098 0.000 0.623 239 A CB -0.436 18.635 19.000 0.118 0.000 0.818 239 A HN 0.536 nan 8.150 nan 0.000 0.443 240 K N -0.913 119.531 120.400 0.072 0.000 2.097 240 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 240 K C 2.043 178.687 176.600 0.074 0.000 1.049 240 K CA 1.701 58.026 56.287 0.065 0.000 0.933 240 K CB -0.345 32.187 32.500 0.053 0.000 0.717 240 K HN 0.480 nan 8.250 nan 0.000 0.442 241 T N 0.899 115.505 114.554 0.085 0.000 2.821 241 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 241 T C 1.986 176.736 174.700 0.083 0.000 1.046 241 T CA 1.041 63.195 62.100 0.089 0.000 1.139 241 T CB -0.107 68.823 68.868 0.103 0.000 0.871 241 T HN -0.053 nan 8.240 nan 0.000 0.454 242 V N 0.852 120.816 119.914 0.083 0.000 2.358 242 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 242 V C 2.795 178.935 176.094 0.077 0.000 1.047 242 V CA 1.284 63.632 62.300 0.079 0.000 1.035 242 V CB -0.753 31.119 31.823 0.082 0.000 0.658 242 V HN 0.589 nan 8.190 nan 0.000 0.452 243 C N 0.222 119.567 119.300 0.075 0.000 2.422 243 C HA -0.057 4.403 4.460 -0.000 0.000 0.279 243 C C 3.076 178.122 174.990 0.093 0.000 1.305 243 C CA 0.639 59.702 59.018 0.075 0.000 1.757 243 C CB -1.345 26.435 27.740 0.066 0.000 1.962 243 C HN 0.634 nan 8.230 nan 0.000 0.499 244 A N 0.277 123.155 122.820 0.097 0.000 1.902 244 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 244 A C 2.083 179.744 177.584 0.128 0.000 1.181 244 A CA 1.484 53.594 52.037 0.122 0.000 0.623 244 A CB -0.591 18.472 19.000 0.104 0.000 0.818 244 A HN 0.615 nan 8.150 nan 0.000 0.443 245 L N -0.809 120.473 121.223 0.098 0.000 2.217 245 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 245 L C 2.120 179.035 176.870 0.075 0.000 1.107 245 L CA 0.540 55.431 54.840 0.084 0.000 0.783 245 L CB -0.241 41.860 42.059 0.071 0.000 0.919 245 L HN 0.365 nan 8.230 nan 0.000 0.442 246 L N -1.109 120.159 121.223 0.076 0.000 2.492 246 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 246 L C 1.657 178.562 176.870 0.059 0.000 1.132 246 L CA -0.119 54.757 54.840 0.060 0.000 0.850 246 L CB -0.262 41.831 42.059 0.056 0.000 0.966 246 L HN 0.288 nan 8.230 nan 0.000 0.454 247 S N -1.554 114.200 115.700 0.091 0.000 2.671 247 S HA 0.103 4.573 4.470 -0.000 0.000 0.272 247 S C 0.557 175.164 174.600 0.012 0.000 1.174 247 S CA -0.660 57.599 58.200 0.099 0.000 1.004 247 S CB 0.719 64.071 63.200 0.254 0.000 1.077 247 S HN 0.108 nan 8.310 nan 0.000 0.553 248 D N -0.766 119.553 120.400 -0.134 0.000 2.325 248 D HA 0.101 4.741 4.640 -0.000 0.000 0.225 248 D C 0.015 176.016 176.300 -0.499 0.000 1.096 248 D CA 0.263 54.069 54.000 -0.322 0.000 0.844 248 D CB -0.195 40.340 40.800 -0.440 0.000 0.925 248 D HN 0.657 nan 8.370 nan 0.000 0.513 249 W N 0.371 121.684 121.300 0.021 0.000 3.290 249 W HA 0.264 4.923 4.660 -0.000 0.000 0.287 249 W C 0.756 177.289 176.519 0.024 0.000 1.288 249 W CA -0.122 57.236 57.345 0.022 0.000 1.725 249 W CB 0.513 29.987 29.460 0.023 0.000 1.103 249 W HN -0.161 nan 8.180 nan 0.000 0.670 250 L N 2.286 123.594 121.223 0.141 0.000 2.783 250 L HA 0.224 4.564 4.340 -0.000 0.000 0.265 250 L C -1.339 175.558 176.870 0.045 0.000 1.398 250 L CA -1.001 53.902 54.840 0.105 0.000 0.802 250 L CB 0.893 43.017 42.059 0.108 0.000 1.126 250 L HN -0.252 nan 8.230 nan 0.000 0.529 251 P HA -0.065 nan 4.420 nan 0.000 0.233 251 P C 0.836 178.136 177.300 0.000 0.000 1.167 251 P CA 0.678 63.768 63.100 -0.018 0.000 0.770 251 P CB 0.553 32.217 31.700 -0.060 0.000 0.837 252 A N -0.823 122.007 122.820 0.016 0.000 2.594 252 A HA 0.360 4.680 4.320 -0.000 0.000 0.287 252 A C 0.296 177.895 177.584 0.024 0.000 1.227 252 A CA -0.038 52.009 52.037 0.017 0.000 0.952 252 A CB -0.195 18.817 19.000 0.019 0.000 1.161 252 A HN 0.034 nan 8.150 nan 0.000 0.524 253 T N 0.464 115.036 114.554 0.029 0.000 2.786 253 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 253 T C -0.542 174.176 174.700 0.029 0.000 0.992 253 T CA -0.179 61.941 62.100 0.033 0.000 0.954 253 T CB 1.460 70.354 68.868 0.044 0.000 0.934 253 T HN 0.212 nan 8.240 nan 0.000 0.440 254 T N 0.975 115.543 114.554 0.023 0.000 2.885 254 T HA 0.538 4.888 4.350 -0.000 0.000 0.322 254 T C 0.797 175.506 174.700 0.015 0.000 1.387 254 T CA 0.612 62.726 62.100 0.024 0.000 1.041 254 T CB 0.979 69.861 68.868 0.023 0.000 1.287 254 T HN 1.040 nan 8.240 nan 0.000 0.491 255 G N 2.533 111.345 108.800 0.020 0.000 2.166 255 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.260 255 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.260 255 G C -0.049 174.849 174.900 -0.004 0.000 0.986 255 G CA 0.703 45.807 45.100 0.006 0.000 0.683 255 G HN 0.799 nan 8.290 nan 0.000 0.527 256 D N -0.682 119.718 120.400 -0.000 0.000 2.494 256 D HA 0.739 5.379 4.640 -0.000 0.000 0.259 256 D C 0.463 176.735 176.300 -0.046 0.000 1.109 256 D CA -0.478 53.517 54.000 -0.008 0.000 1.040 256 D CB 1.137 41.944 40.800 0.013 0.000 1.175 256 D HN 0.147 nan 8.370 nan 0.000 0.584 257 I N 1.672 122.202 120.570 -0.066 0.000 2.466 257 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 257 I C -0.615 175.365 176.117 -0.228 0.000 1.026 257 I CA -0.721 60.453 61.300 -0.209 0.000 1.078 257 I CB 2.041 39.847 38.000 -0.325 0.000 1.249 257 I HN 0.095 nan 8.210 nan 0.000 0.429 258 I N 6.264 126.688 120.570 -0.243 0.000 2.354 258 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 258 I C -0.676 175.293 176.117 -0.246 0.000 0.989 258 I CA -0.689 60.545 61.300 -0.110 0.000 1.188 258 I CB 1.107 39.102 38.000 -0.009 0.000 1.342 258 I HN 0.384 nan 8.210 nan 0.000 0.457 259 Y N 4.412 124.695 120.300 -0.028 0.000 2.383 259 Y HA 0.471 5.021 4.550 -0.000 0.000 0.344 259 Y C 0.750 176.680 175.900 0.049 0.000 0.986 259 Y CA -0.673 57.391 58.100 -0.061 0.000 1.175 259 Y CB 1.166 39.484 38.460 -0.237 0.000 1.152 259 Y HN 0.630 nan 8.280 nan 0.000 0.511 260 A N 3.169 126.080 122.820 0.152 0.000 2.937 260 A HA 0.363 4.683 4.320 -0.000 0.000 0.338 260 A C -0.127 177.579 177.584 0.203 0.000 1.273 260 A CA -0.515 51.654 52.037 0.220 0.000 0.937 260 A CB -0.448 18.678 19.000 0.210 0.000 1.133 260 A HN 0.756 nan 8.150 nan 0.000 0.491 261 D N -0.009 120.491 120.400 0.167 0.000 2.636 261 D HA 0.225 4.865 4.640 -0.000 0.000 0.270 261 D C 0.894 177.278 176.300 0.141 0.000 1.430 261 D CA 0.451 54.383 54.000 -0.112 0.000 0.796 261 D CB -0.412 40.504 40.800 0.193 0.000 1.117 261 D HN 1.025 nan 8.370 nan 0.000 0.480 262 G N 0.298 109.331 108.800 0.388 0.000 2.168 262 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.263 262 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.263 262 G C 1.263 176.281 174.900 0.196 0.000 0.977 262 G CA 0.660 46.001 45.100 0.402 0.000 0.659 262 G HN 1.469 nan 8.290 nan 0.000 0.533 263 G N -1.106 107.783 108.800 0.148 0.000 2.157 263 G HA2 0.099 4.059 3.960 -0.000 0.000 0.248 263 G HA3 0.099 4.059 3.960 -0.000 0.000 0.248 263 G C 1.685 176.511 174.900 -0.123 0.000 0.979 263 G CA 1.281 46.398 45.100 0.028 0.000 0.650 263 G HN 2.071 nan 8.290 nan 0.000 0.529 264 A N 0.836 123.554 122.820 -0.170 0.000 1.917 264 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 264 A C 2.004 179.288 177.584 -0.501 0.000 1.182 264 A CA 2.340 54.094 52.037 -0.471 0.000 0.633 264 A CB -0.806 17.523 19.000 -1.118 0.000 0.819 264 A HN 1.460 nan 8.150 nan 0.000 0.448 265 H N -0.026 118.741 119.070 -0.505 0.000 2.561 265 H HA -0.037 4.519 4.556 -0.000 0.000 0.278 265 H C 1.362 176.469 175.328 -0.368 0.000 1.014 265 H CA 1.706 57.474 56.048 -0.467 0.000 1.211 265 H CB -0.976 28.507 29.762 -0.465 0.000 1.365 265 H HN 0.509 nan 8.280 nan 0.000 0.594 266 T N -2.057 112.018 114.554 -0.797 0.000 3.086 266 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 266 T C 0.397 174.886 174.700 -0.352 0.000 1.074 266 T CA -0.412 61.316 62.100 -0.620 0.000 0.988 266 T CB 0.319 68.853 68.868 -0.555 0.000 0.988 266 T HN 0.171 nan 8.240 nan 0.000 0.530 267 Q N 0.498 120.109 119.800 -0.315 0.000 2.356 267 Q HA 0.460 4.800 4.340 -0.000 0.000 0.270 267 Q C 0.201 176.074 176.000 -0.213 0.000 1.058 267 Q CA -0.679 54.989 55.803 -0.225 0.000 0.802 267 Q CB 2.505 31.126 28.738 -0.194 0.000 1.303 267 Q HN 0.134 nan 8.270 nan 0.000 0.444 268 L N 2.993 124.118 121.223 -0.163 0.000 2.068 268 L HA 0.153 4.493 4.340 -0.000 0.000 0.204 268 L C 0.449 177.242 176.870 -0.128 0.000 1.076 268 L CA 1.726 56.481 54.840 -0.142 0.000 0.753 268 L CB 0.213 42.206 42.059 -0.110 0.000 0.910 268 L HN 0.683 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.158 121.223 -0.109 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.788 54.840 -0.088 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