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 2ntv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLEGKRIL VSGIITDSSI AFHIAKVAQE AGAQLVLTGF DRLRLIQRIA DATA SEQUENCE DRLPDKAPLI ELDVQNEEHL ATLAERVTAE IGEGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGTNQFFDA PYEDVSKGIH ISTYSYASLA KALLLIMNSG GSIVGMDFDP DATA SEQUENCE TRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGAFGEEA GAQMQLLEEG WDQRAPIGWN MKDPTPVAKT VCALLSEWLP DATA SEQUENCE ATTGSIIYAD GGASTQLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 G N -0.889 107.930 108.800 0.032 0.000 3.122 3 G HA2 0.476 4.377 3.960 -0.099 0.000 0.180 3 G HA3 0.476 4.377 3.960 -0.099 0.000 0.180 3 G C 0.881 175.820 174.900 0.064 0.000 1.279 3 G CA 0.181 45.304 45.100 0.040 0.000 0.987 3 G HN 0.357 nan 8.290 nan 0.000 0.589 4 L N -1.249 120.014 121.223 0.067 0.000 2.081 4 L HA 0.008 4.289 4.340 -0.099 0.000 0.212 4 L C 1.414 178.357 176.870 0.121 0.000 1.080 4 L CA 1.390 56.296 54.840 0.110 0.000 0.754 4 L CB -0.063 42.047 42.059 0.084 0.000 0.893 4 L HN 0.180 nan 8.230 nan 0.000 0.433 5 L N -0.221 121.048 121.223 0.076 0.000 3.202 5 L HA 0.265 4.546 4.340 -0.099 0.000 0.278 5 L C 0.312 177.207 176.870 0.042 0.000 1.268 5 L CA -0.170 54.706 54.840 0.060 0.000 1.034 5 L CB -0.011 42.075 42.059 0.045 0.000 1.407 5 L HN -0.003 nan 8.230 nan 0.000 0.581 6 E N 0.921 121.148 120.200 0.046 0.000 2.606 6 E HA 0.215 4.506 4.350 -0.099 0.000 0.248 6 E C 1.277 177.892 176.600 0.024 0.000 1.005 6 E CA 1.041 57.461 56.400 0.033 0.000 0.946 6 E CB 0.353 30.076 29.700 0.038 0.000 0.928 6 E HN 0.498 nan 8.360 nan 0.000 0.494 7 G N 3.990 112.799 108.800 0.016 0.000 2.179 7 G HA2 -0.312 3.589 3.960 -0.099 0.000 0.260 7 G HA3 -0.312 3.589 3.960 -0.099 0.000 0.260 7 G C 0.291 175.195 174.900 0.008 0.000 0.977 7 G CA 0.440 45.546 45.100 0.010 0.000 0.641 7 G HN 0.449 nan 8.290 nan 0.000 0.533 8 K N 0.311 120.717 120.400 0.010 0.000 2.174 8 K HA 0.530 4.791 4.320 -0.099 0.000 0.275 8 K C 0.467 177.069 176.600 0.004 0.000 1.015 8 K CA -0.444 55.847 56.287 0.008 0.000 0.933 8 K CB 0.775 33.283 32.500 0.014 0.000 1.025 8 K HN 0.204 nan 8.250 nan 0.000 0.463 9 R N 2.869 123.369 120.500 0.000 0.000 2.295 9 R HA 0.446 4.727 4.340 -0.099 0.000 0.324 9 R C -0.549 175.749 176.300 -0.004 0.000 0.968 9 R CA -0.389 55.709 56.100 -0.003 0.000 0.837 9 R CB 0.726 31.023 30.300 -0.005 0.000 1.133 9 R HN 0.463 nan 8.270 nan 0.000 0.450 10 I N 3.981 124.548 120.570 -0.004 0.000 2.499 10 I HA 0.254 4.365 4.170 -0.099 0.000 0.288 10 I C -0.720 175.396 176.117 -0.003 0.000 1.048 10 I CA -0.882 60.417 61.300 -0.001 0.000 1.062 10 I CB 2.227 40.230 38.000 0.006 0.000 1.238 10 I HN 0.396 nan 8.210 nan 0.000 0.426 11 L N 7.643 128.865 121.223 -0.002 0.000 2.305 11 L HA 0.572 4.853 4.340 -0.099 0.000 0.281 11 L C -0.972 175.905 176.870 0.011 0.000 1.085 11 L CA -0.308 54.532 54.840 -0.000 0.000 0.813 11 L CB 1.076 43.133 42.059 -0.004 0.000 1.157 11 L HN 0.350 nan 8.230 nan 0.000 0.436 12 V N 4.522 124.442 119.914 0.010 0.000 2.407 12 V HA 0.446 4.507 4.120 -0.099 0.000 0.291 12 V C 0.056 176.164 176.094 0.022 0.000 1.018 12 V CA -0.439 61.874 62.300 0.021 0.000 0.842 12 V CB 1.531 33.360 31.823 0.010 0.000 0.996 12 V HN 0.921 nan 8.190 nan 0.000 0.426 13 S N 2.805 118.520 115.700 0.026 0.000 2.713 13 S HA 0.824 5.235 4.470 -0.099 0.000 0.283 13 S C 0.972 175.585 174.600 0.021 0.000 1.161 13 S CA 0.172 58.381 58.200 0.014 0.000 0.999 13 S CB 1.634 64.823 63.200 -0.018 0.000 1.039 13 S HN 2.204 nan 8.310 nan 0.000 0.548 14 G N -0.153 108.663 108.800 0.027 0.000 2.157 14 G HA2 -0.200 3.701 3.960 -0.099 0.000 0.239 14 G HA3 -0.200 3.701 3.960 -0.099 0.000 0.239 14 G C -0.058 174.896 174.900 0.089 0.000 0.982 14 G CA -0.058 45.068 45.100 0.044 0.000 0.650 14 G HN 0.804 nan 8.290 nan 0.000 0.527 15 I N 0.683 121.312 120.570 0.098 0.000 2.517 15 I HA 0.293 4.403 4.170 -0.099 0.000 0.285 15 I C 1.472 177.655 176.117 0.110 0.000 1.106 15 I CA -0.180 61.199 61.300 0.131 0.000 1.402 15 I CB 0.940 39.034 38.000 0.156 0.000 1.399 15 I HN 0.141 nan 8.210 nan 0.000 0.535 16 I N 4.799 125.429 120.570 0.101 0.000 3.812 16 I HA 0.077 4.188 4.170 -0.099 0.000 0.292 16 I C 0.928 177.063 176.117 0.030 0.000 1.206 16 I CA 0.907 62.248 61.300 0.067 0.000 1.370 16 I CB 0.617 38.662 38.000 0.075 0.000 1.328 16 I HN 0.710 nan 8.210 nan 0.000 0.453 17 T N -2.560 112.003 114.554 0.015 0.000 2.742 17 T HA 0.258 4.549 4.350 -0.099 0.000 0.282 17 T C 0.442 175.034 174.700 -0.181 0.000 1.025 17 T CA 0.072 62.132 62.100 -0.068 0.000 1.020 17 T CB 0.913 69.742 68.868 -0.064 0.000 1.317 17 T HN 0.217 nan 8.240 nan 0.000 0.538 18 D N 0.138 120.303 120.400 -0.392 0.000 2.371 18 D HA -0.069 4.511 4.640 -0.099 0.000 0.221 18 D C 1.626 177.690 176.300 -0.393 0.000 0.986 18 D CA 1.063 54.545 54.000 -0.863 0.000 0.899 18 D CB -0.287 40.007 40.800 -0.843 0.000 0.902 18 D HN 0.539 nan 8.370 nan 0.000 0.530 19 S N -1.090 114.548 115.700 -0.103 0.000 2.524 19 S HA 0.117 4.527 4.470 -0.099 0.000 0.215 19 S C 0.800 175.499 174.600 0.164 0.000 0.986 19 S CA -0.567 57.686 58.200 0.087 0.000 0.911 19 S CB -0.139 63.081 63.200 0.034 0.000 0.805 19 S HN 0.017 nan 8.310 nan 0.000 0.501 20 S N 2.364 118.151 115.700 0.146 0.000 2.573 20 S HA 0.089 4.500 4.470 -0.099 0.000 0.297 20 S C 1.359 176.129 174.600 0.285 0.000 1.280 20 S CA 0.258 58.571 58.200 0.188 0.000 1.061 20 S CB 0.324 63.630 63.200 0.178 0.000 0.812 20 S HN 0.631 nan 8.310 nan 0.000 0.500 21 I N 2.549 123.246 120.570 0.212 0.000 2.454 21 I HA -0.070 4.041 4.170 -0.099 0.000 0.254 21 I C 1.973 178.235 176.117 0.241 0.000 1.156 21 I CA 1.776 63.207 61.300 0.220 0.000 1.433 21 I CB -0.511 37.574 38.000 0.141 0.000 1.082 21 I HN 0.622 nan 8.210 nan 0.000 0.432 22 A N 0.554 123.493 122.820 0.199 0.000 2.019 22 A HA -0.155 4.106 4.320 -0.099 0.000 0.219 22 A C 2.216 179.889 177.584 0.147 0.000 1.164 22 A CA 1.635 53.763 52.037 0.152 0.000 0.644 22 A CB -1.314 17.756 19.000 0.116 0.000 0.805 22 A HN 0.648 nan 8.150 nan 0.000 0.449 23 F N 0.357 120.344 119.950 0.061 0.000 2.134 23 F HA -0.210 4.259 4.527 -0.098 0.000 0.299 23 F C 2.489 178.231 175.800 -0.097 0.000 1.097 23 F CA 2.183 60.158 58.000 -0.042 0.000 1.264 23 F CB -0.238 38.694 39.000 -0.112 0.000 1.001 23 F HN 0.397 nan 8.300 nan 0.000 0.479 24 H N -0.125 119.047 119.070 0.169 0.000 2.428 24 H HA -0.064 4.432 4.556 -0.099 0.000 0.296 24 H C 2.478 177.800 175.328 -0.009 0.000 1.062 24 H CA 1.800 57.893 56.048 0.075 0.000 1.350 24 H CB -0.314 29.525 29.762 0.128 0.000 1.403 24 H HN 0.343 nan 8.280 nan 0.000 0.533 25 I N 0.952 121.597 120.570 0.124 0.000 2.179 25 I HA -0.255 3.855 4.170 -0.099 0.000 0.242 25 I C 2.889 178.996 176.117 -0.016 0.000 1.088 25 I CA 1.041 62.378 61.300 0.061 0.000 1.357 25 I CB -0.303 37.741 38.000 0.074 0.000 1.051 25 I HN 0.159 nan 8.210 nan 0.000 0.409 26 A N 0.640 123.410 122.820 -0.082 0.000 1.883 26 A HA -0.280 3.981 4.320 -0.099 0.000 0.217 26 A C 2.407 179.866 177.584 -0.208 0.000 1.186 26 A CA 2.051 53.997 52.037 -0.152 0.000 0.624 26 A CB -0.603 18.273 19.000 -0.207 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 K N -0.320 119.887 120.400 -0.322 0.000 2.032 27 K HA -0.120 4.140 4.320 -0.099 0.000 0.209 27 K C 1.845 178.376 176.600 -0.115 0.000 1.048 27 K CA 1.856 57.977 56.287 -0.276 0.000 0.927 27 K CB -0.310 31.990 32.500 -0.333 0.000 0.712 27 K HN 0.238 nan 8.250 nan 0.000 0.441 28 V N 1.292 121.173 119.914 -0.056 0.000 2.358 28 V HA -0.209 3.851 4.120 -0.099 0.000 0.246 28 V C 2.464 178.551 176.094 -0.012 0.000 1.047 28 V CA 1.821 64.116 62.300 -0.009 0.000 1.035 28 V CB -0.621 31.219 31.823 0.028 0.000 0.658 28 V HN 0.500 nan 8.190 nan 0.000 0.452 29 A N -0.774 122.034 122.820 -0.019 0.000 1.883 29 A HA -0.320 3.941 4.320 -0.099 0.000 0.217 29 A C 2.190 179.763 177.584 -0.020 0.000 1.186 29 A CA 2.167 54.198 52.037 -0.011 0.000 0.624 29 A CB -0.519 18.473 19.000 -0.014 0.000 0.822 29 A HN 0.609 nan 8.150 nan 0.000 0.444 30 Q N -0.689 119.084 119.800 -0.045 0.000 2.084 30 Q HA -0.200 4.080 4.340 -0.099 0.000 0.202 30 Q C 1.956 177.939 176.000 -0.028 0.000 0.978 30 Q CA 1.649 57.426 55.803 -0.043 0.000 0.844 30 Q CB -0.204 28.492 28.738 -0.071 0.000 0.898 30 Q HN 0.796 nan 8.270 nan 0.000 0.426 31 E N 0.233 120.416 120.200 -0.029 0.000 2.204 31 E HA -0.139 4.152 4.350 -0.099 0.000 0.195 31 E C 1.239 177.837 176.600 -0.003 0.000 0.990 31 E CA 0.872 57.263 56.400 -0.015 0.000 0.821 31 E CB -0.011 29.683 29.700 -0.011 0.000 0.750 31 E HN 0.268 nan 8.360 nan 0.000 0.477 32 A N 0.203 123.024 122.820 0.002 0.000 2.337 32 A HA 0.395 4.655 4.320 -0.099 0.000 0.227 32 A C 1.495 179.089 177.584 0.017 0.000 1.259 32 A CA 0.518 52.563 52.037 0.014 0.000 0.870 32 A CB -0.136 18.879 19.000 0.024 0.000 0.927 32 A HN 0.288 nan 8.150 nan 0.000 0.497 33 G N -1.906 106.899 108.800 0.008 0.000 2.141 33 G HA2 0.108 4.008 3.960 -0.099 0.000 0.231 33 G HA3 0.108 4.008 3.960 -0.099 0.000 0.231 33 G C 0.393 175.297 174.900 0.007 0.000 0.984 33 G CA 0.167 45.272 45.100 0.009 0.000 0.660 33 G HN 1.565 nan 8.290 nan 0.000 0.525 34 A N -0.089 122.732 122.820 0.003 0.000 2.340 34 A HA 0.682 4.943 4.320 -0.099 0.000 0.268 34 A C 0.527 178.106 177.584 -0.008 0.000 1.100 34 A CA 0.129 52.167 52.037 0.001 0.000 0.803 34 A CB 0.698 19.699 19.000 0.002 0.000 1.043 34 A HN 0.482 nan 8.150 nan 0.000 0.488 35 Q N 2.165 121.961 119.800 -0.006 0.000 2.303 35 Q HA 0.483 4.764 4.340 -0.099 0.000 0.257 35 Q C -1.347 174.645 176.000 -0.013 0.000 0.941 35 Q CA -0.161 55.636 55.803 -0.011 0.000 0.931 35 Q CB 0.618 29.352 28.738 -0.008 0.000 1.215 35 Q HN 0.726 nan 8.270 nan 0.000 0.437 36 L N 3.064 124.276 121.223 -0.019 0.000 2.360 36 L HA 0.590 4.871 4.340 -0.099 0.000 0.271 36 L C -0.379 176.481 176.870 -0.017 0.000 1.057 36 L CA -1.007 53.821 54.840 -0.020 0.000 0.803 36 L CB 1.791 43.830 42.059 -0.032 0.000 1.207 36 L HN 0.322 nan 8.230 nan 0.000 0.445 37 V N 3.301 123.207 119.914 -0.014 0.000 2.540 37 V HA 0.462 4.523 4.120 -0.099 0.000 0.302 37 V C -0.041 176.047 176.094 -0.009 0.000 1.035 37 V CA -0.509 61.784 62.300 -0.012 0.000 0.873 37 V CB 1.997 33.813 31.823 -0.011 0.000 0.992 37 V HN 0.492 nan 8.190 nan 0.000 0.428 38 L N 3.080 124.299 121.223 -0.007 0.000 2.334 38 L HA 0.726 5.007 4.340 -0.099 0.000 0.272 38 L C 0.135 177.008 176.870 0.005 0.000 1.020 38 L CA -0.281 54.559 54.840 0.001 0.000 0.812 38 L CB 2.060 44.120 42.059 0.002 0.000 1.264 38 L HN 0.538 nan 8.230 nan 0.000 0.439 39 T N 0.680 115.244 114.554 0.016 0.000 2.861 39 T HA 0.723 5.014 4.350 -0.099 0.000 0.287 39 T C -0.291 174.435 174.700 0.044 0.000 1.003 39 T CA -0.537 61.576 62.100 0.022 0.000 0.977 39 T CB 1.847 70.726 68.868 0.019 0.000 0.996 39 T HN 0.818 nan 8.240 nan 0.000 0.448 40 G N 1.108 109.942 108.800 0.056 0.000 2.660 40 G HA2 0.561 4.462 3.960 -0.099 0.000 0.294 40 G HA3 0.561 4.462 3.960 -0.099 0.000 0.294 40 G C -0.397 174.595 174.900 0.152 0.000 1.369 40 G CA -0.621 44.533 45.100 0.091 0.000 0.912 40 G HN 0.555 nan 8.290 nan 0.000 0.479 41 F N 0.529 120.478 119.950 -0.002 0.000 2.298 41 F HA 0.300 4.768 4.527 -0.098 0.000 0.282 41 F C 1.327 177.133 175.800 0.009 0.000 1.045 41 F CA 1.809 59.811 58.000 0.003 0.000 1.280 41 F CB 0.455 39.441 39.000 -0.023 0.000 1.114 41 F HN 0.496 nan 8.300 nan 0.000 0.546 42 D N -1.043 119.002 120.400 -0.592 0.000 2.412 42 D HA 0.159 4.740 4.640 -0.099 0.000 0.298 42 D C 0.403 176.497 176.300 -0.345 0.000 1.136 42 D CA 0.073 53.650 54.000 -0.705 0.000 0.988 42 D CB 0.304 40.239 40.800 -1.441 0.000 1.712 42 D HN 0.071 nan 8.370 nan 0.000 0.503 43 R N 1.332 121.663 120.500 -0.282 0.000 4.071 43 R HA 0.240 4.521 4.340 -0.099 0.000 0.220 43 R C 0.633 176.879 176.300 -0.091 0.000 1.614 43 R CA -0.253 55.754 56.100 -0.154 0.000 1.505 43 R CB 0.381 30.604 30.300 -0.128 0.000 1.384 43 R HN 0.201 nan 8.270 nan 0.000 0.758 44 L N 0.634 121.810 121.223 -0.079 0.000 2.141 44 L HA -0.085 4.196 4.340 -0.099 0.000 0.209 44 L C 2.016 178.867 176.870 -0.031 0.000 1.094 44 L CA 1.657 56.470 54.840 -0.045 0.000 0.763 44 L CB -0.556 41.478 42.059 -0.040 0.000 0.908 44 L HN 0.423 nan 8.230 nan 0.000 0.437 45 R N -0.679 119.799 120.500 -0.037 0.000 2.073 45 R HA -0.102 4.178 4.340 -0.099 0.000 0.229 45 R C 2.249 178.535 176.300 -0.023 0.000 1.120 45 R CA 0.653 56.737 56.100 -0.027 0.000 0.967 45 R CB -0.328 29.955 30.300 -0.029 0.000 0.862 45 R HN 0.253 nan 8.270 nan 0.000 0.436 46 L N 1.174 122.379 121.223 -0.031 0.000 1.971 46 L HA -0.251 4.030 4.340 -0.099 0.000 0.215 46 L C 2.255 179.117 176.870 -0.012 0.000 1.072 46 L CA 1.853 56.677 54.840 -0.026 0.000 0.758 46 L CB -0.296 41.742 42.059 -0.034 0.000 0.889 46 L HN 0.212 nan 8.230 nan 0.000 0.433 47 I N -0.762 119.804 120.570 -0.006 0.000 2.226 47 I HA -0.312 3.799 4.170 -0.099 0.000 0.245 47 I C 2.666 178.799 176.117 0.026 0.000 1.100 47 I CA 0.883 62.194 61.300 0.018 0.000 1.374 47 I CB -0.467 37.547 38.000 0.023 0.000 1.057 47 I HN 0.395 nan 8.210 nan 0.000 0.413 48 Q N 1.531 121.337 119.800 0.010 0.000 2.030 48 Q HA -0.230 4.051 4.340 -0.099 0.000 0.204 48 Q C 2.312 178.324 176.000 0.019 0.000 0.986 48 Q CA 2.110 57.920 55.803 0.012 0.000 0.843 48 Q CB -0.323 28.415 28.738 -0.000 0.000 0.904 48 Q HN 0.618 nan 8.270 nan 0.000 0.420 49 R N -0.780 119.725 120.500 0.009 0.000 2.189 49 R HA -0.014 4.267 4.340 -0.099 0.000 0.218 49 R C 2.033 178.344 176.300 0.019 0.000 1.074 49 R CA 0.975 57.080 56.100 0.008 0.000 0.991 49 R CB -0.299 29.998 30.300 -0.006 0.000 0.883 49 R HN 0.157 nan 8.270 nan 0.000 0.457 50 I N 1.797 122.383 120.570 0.025 0.000 2.235 50 I HA -0.068 4.042 4.170 -0.099 0.000 0.241 50 I C 2.605 178.833 176.117 0.184 0.000 1.085 50 I CA 1.359 62.681 61.300 0.037 0.000 1.378 50 I CB -1.240 36.760 38.000 -0.000 0.000 1.076 50 I HN 0.310 nan 8.210 nan 0.000 0.415 51 A N 0.606 123.524 122.820 0.163 0.000 1.972 51 A HA -0.215 4.046 4.320 -0.099 0.000 0.219 51 A C 1.802 179.444 177.584 0.097 0.000 1.169 51 A CA 1.766 53.891 52.037 0.148 0.000 0.635 51 A CB -0.629 18.416 19.000 0.074 0.000 0.810 51 A HN 0.371 nan 8.150 nan 0.000 0.446 52 D N -0.420 120.023 120.400 0.072 0.000 2.311 52 D HA -0.098 4.483 4.640 -0.099 0.000 0.212 52 D C 1.511 177.849 176.300 0.065 0.000 0.972 52 D CA 0.662 54.691 54.000 0.049 0.000 0.887 52 D CB -0.140 40.678 40.800 0.029 0.000 0.915 52 D HN 0.203 nan 8.370 nan 0.000 0.497 53 R N -0.025 120.548 120.500 0.121 0.000 2.310 53 R HA 0.203 4.484 4.340 -0.099 0.000 0.202 53 R C 0.722 177.117 176.300 0.159 0.000 0.933 53 R CA -0.269 55.916 56.100 0.141 0.000 1.054 53 R CB -0.640 29.746 30.300 0.143 0.000 0.985 53 R HN 0.246 nan 8.270 nan 0.000 0.489 54 L N 1.459 122.728 121.223 0.078 0.000 2.473 54 L HA 0.062 4.342 4.340 -0.099 0.000 0.268 54 L C -0.874 175.967 176.870 -0.049 0.000 1.215 54 L CA -1.292 53.492 54.840 -0.094 0.000 0.823 54 L CB 0.205 42.147 42.059 -0.194 0.000 1.099 54 L HN -0.101 nan 8.230 nan 0.000 0.483 55 P HA -0.124 nan 4.420 nan 0.000 0.217 55 P C -0.424 176.857 177.300 -0.032 0.000 1.148 55 P CA 1.463 64.538 63.100 -0.041 0.000 0.834 55 P CB 0.213 31.882 31.700 -0.052 0.000 0.783 56 D N -2.494 117.881 120.400 -0.042 0.000 2.602 56 D HA 0.188 4.769 4.640 -0.099 0.000 0.236 56 D C -0.576 175.706 176.300 -0.029 0.000 1.209 56 D CA -0.644 53.340 54.000 -0.028 0.000 0.831 56 D CB 1.591 42.377 40.800 -0.023 0.000 1.478 56 D HN -0.205 nan 8.370 nan 0.000 0.438 57 K N 0.467 120.857 120.400 -0.018 0.000 2.326 57 K HA 0.631 4.892 4.320 -0.099 0.000 0.275 57 K C -0.366 176.223 176.600 -0.018 0.000 1.018 57 K CA -0.396 55.882 56.287 -0.014 0.000 0.962 57 K CB 0.837 33.332 32.500 -0.008 0.000 0.953 57 K HN 0.337 nan 8.250 nan 0.000 0.475 58 A N 3.063 125.873 122.820 -0.018 0.000 2.455 58 A HA 0.519 4.780 4.320 -0.099 0.000 0.300 58 A C -2.593 174.983 177.584 -0.013 0.000 1.040 58 A CA -1.683 50.343 52.037 -0.018 0.000 0.697 58 A CB 0.692 19.676 19.000 -0.027 0.000 1.265 58 A HN 0.581 nan 8.150 nan 0.000 0.407 59 P HA 0.304 nan 4.420 nan 0.000 0.267 59 P C -0.880 176.414 177.300 -0.010 0.000 1.200 59 P CA -0.049 63.044 63.100 -0.011 0.000 0.772 59 P CB 0.671 32.364 31.700 -0.012 0.000 0.855 60 L N 3.541 124.758 121.223 -0.009 0.000 2.333 60 L HA 0.525 4.806 4.340 -0.099 0.000 0.280 60 L C -0.752 176.108 176.870 -0.016 0.000 1.004 60 L CA -0.546 54.290 54.840 -0.007 0.000 0.820 60 L CB 0.836 42.894 42.059 -0.002 0.000 1.247 60 L HN 0.263 nan 8.230 nan 0.000 0.416 61 I N 3.523 124.082 120.570 -0.018 0.000 2.603 61 I HA 0.372 4.483 4.170 -0.099 0.000 0.300 61 I C -0.126 175.966 176.117 -0.040 0.000 1.017 61 I CA -0.751 60.528 61.300 -0.035 0.000 1.098 61 I CB 2.091 40.071 38.000 -0.034 0.000 1.279 61 I HN 0.634 nan 8.210 nan 0.000 0.437 62 E N 5.428 125.577 120.200 -0.085 0.000 2.289 62 E HA 0.351 4.642 4.350 -0.099 0.000 0.278 62 E C -1.522 174.999 176.600 -0.132 0.000 1.032 62 E CA -0.498 55.840 56.400 -0.103 0.000 0.854 62 E CB 1.194 30.789 29.700 -0.175 0.000 1.046 62 E HN 0.329 nan 8.360 nan 0.000 0.409 63 L N 5.324 126.572 121.223 0.042 0.000 2.555 63 L HA 0.289 4.570 4.340 -0.099 0.000 0.264 63 L C -1.651 175.404 176.870 0.307 0.000 0.972 63 L CA -0.547 54.390 54.840 0.162 0.000 0.876 63 L CB 1.698 43.806 42.059 0.080 0.000 1.216 63 L HN 0.412 nan 8.230 nan 0.000 0.415 64 D N 3.498 124.235 120.400 0.563 0.000 2.313 64 D HA 0.161 4.742 4.640 -0.099 0.000 0.239 64 D C 0.882 177.150 176.300 -0.054 0.000 1.142 64 D CA -0.018 54.075 54.000 0.155 0.000 0.847 64 D CB 1.905 42.788 40.800 0.138 0.000 1.082 64 D HN 0.366 nan 8.370 nan 0.000 0.480 65 V N 4.057 123.856 119.914 -0.191 0.000 2.913 65 V HA -0.170 3.890 4.120 -0.099 0.000 0.260 65 V C 1.861 177.834 176.094 -0.201 0.000 1.098 65 V CA 1.642 63.864 62.300 -0.131 0.000 1.121 65 V CB -0.273 31.481 31.823 -0.115 0.000 0.714 65 V HN 0.624 nan 8.190 nan 0.000 0.487 66 Q N -0.590 118.991 119.800 -0.364 0.000 2.403 66 Q HA 0.064 4.345 4.340 -0.099 0.000 0.203 66 Q C 0.683 176.568 176.000 -0.192 0.000 0.932 66 Q CA -0.094 55.444 55.803 -0.442 0.000 0.945 66 Q CB 0.082 28.513 28.738 -0.511 0.000 1.045 66 Q HN 0.447 nan 8.270 nan 0.000 0.511 67 N N 1.246 119.825 118.700 -0.202 0.000 2.439 67 N HA -0.003 4.678 4.740 -0.099 0.000 0.249 67 N C 0.241 175.691 175.510 -0.099 0.000 1.003 67 N CA 0.185 53.091 53.050 -0.240 0.000 0.942 67 N CB 1.517 39.606 38.487 -0.663 0.000 1.115 67 N HN -0.036 nan 8.380 nan 0.000 0.505 68 E N 2.701 122.884 120.200 -0.027 0.000 2.153 68 E HA -0.141 4.150 4.350 -0.099 0.000 0.194 68 E C 0.916 177.543 176.600 0.046 0.000 0.988 68 E CA 1.468 57.889 56.400 0.034 0.000 0.811 68 E CB 0.263 29.987 29.700 0.040 0.000 0.746 68 E HN 0.691 nan 8.360 nan 0.000 0.466 69 E N -1.180 119.041 120.200 0.035 0.000 2.106 69 E HA -0.168 4.123 4.350 -0.099 0.000 0.192 69 E C 1.871 178.576 176.600 0.176 0.000 0.984 69 E CA 0.964 57.416 56.400 0.087 0.000 0.806 69 E CB -0.088 29.663 29.700 0.085 0.000 0.750 69 E HN 0.366 nan 8.360 nan 0.000 0.458 70 H N 0.346 119.430 119.070 0.024 0.000 2.352 70 H HA -0.108 4.388 4.556 -0.099 0.000 0.299 70 H C 2.087 177.426 175.328 0.018 0.000 1.097 70 H CA 1.044 57.105 56.048 0.022 0.000 1.311 70 H CB -0.379 29.398 29.762 0.025 0.000 1.377 70 H HN 0.122 nan 8.280 nan 0.000 0.504 71 L N -0.378 120.938 121.223 0.155 0.000 2.056 71 L HA -0.098 4.182 4.340 -0.099 0.000 0.207 71 L C 2.712 179.618 176.870 0.059 0.000 1.078 71 L CA 0.972 55.864 54.840 0.087 0.000 0.749 71 L CB -0.522 41.583 42.059 0.077 0.000 0.901 71 L HN 0.253 nan 8.230 nan 0.000 0.433 72 A N -0.041 122.817 122.820 0.064 0.000 1.978 72 A HA -0.209 4.051 4.320 -0.099 0.000 0.220 72 A C 2.304 179.910 177.584 0.038 0.000 1.170 72 A CA 2.281 54.346 52.037 0.046 0.000 0.636 72 A CB -0.850 18.179 19.000 0.048 0.000 0.810 72 A HN 0.525 nan 8.150 nan 0.000 0.448 73 T N -3.051 111.530 114.554 0.045 0.000 3.060 73 T HA 0.254 4.545 4.350 -0.099 0.000 0.249 73 T C 1.671 176.378 174.700 0.012 0.000 1.079 73 T CA 0.408 62.524 62.100 0.027 0.000 1.013 73 T CB -0.142 68.742 68.868 0.027 0.000 0.975 73 T HN 0.252 nan 8.240 nan 0.000 0.518 74 L N 0.900 122.133 121.223 0.017 0.000 2.012 74 L HA -0.054 4.227 4.340 -0.099 0.000 0.210 74 L C 3.029 179.894 176.870 -0.008 0.000 1.073 74 L CA 1.906 56.748 54.840 0.003 0.000 0.748 74 L CB -0.828 41.238 42.059 0.010 0.000 0.891 74 L HN 0.441 nan 8.230 nan 0.000 0.431 75 A N -0.290 122.525 122.820 -0.009 0.000 1.902 75 A HA -0.293 3.968 4.320 -0.099 0.000 0.217 75 A C 2.052 179.630 177.584 -0.010 0.000 1.181 75 A CA 1.954 53.983 52.037 -0.014 0.000 0.623 75 A CB -0.544 18.446 19.000 -0.017 0.000 0.818 75 A HN 0.547 nan 8.150 nan 0.000 0.443 76 E N 0.218 120.415 120.200 -0.005 0.000 2.077 76 E HA -0.171 4.120 4.350 -0.099 0.000 0.193 76 E C 2.140 178.735 176.600 -0.008 0.000 0.989 76 E CA 1.588 57.986 56.400 -0.004 0.000 0.800 76 E CB -0.266 29.434 29.700 0.000 0.000 0.746 76 E HN 0.597 nan 8.360 nan 0.000 0.452 77 R N -0.175 120.318 120.500 -0.011 0.000 2.081 77 R HA -0.079 4.202 4.340 -0.099 0.000 0.235 77 R C 2.462 178.752 176.300 -0.017 0.000 1.131 77 R CA 1.456 57.546 56.100 -0.017 0.000 0.960 77 R CB -0.511 29.773 30.300 -0.027 0.000 0.856 77 R HN 0.136 nan 8.270 nan 0.000 0.436 78 V N 0.650 120.555 119.914 -0.016 0.000 2.295 78 V HA -0.234 3.827 4.120 -0.099 0.000 0.246 78 V C 2.192 178.278 176.094 -0.013 0.000 1.049 78 V CA 2.186 64.477 62.300 -0.016 0.000 1.024 78 V CB -0.581 31.232 31.823 -0.017 0.000 0.648 78 V HN 0.402 nan 8.190 nan 0.000 0.447 79 T N 0.416 114.964 114.554 -0.011 0.000 2.720 79 T HA -0.185 4.106 4.350 -0.099 0.000 0.268 79 T C 2.062 176.757 174.700 -0.007 0.000 1.037 79 T CA 1.601 63.696 62.100 -0.008 0.000 1.144 79 T CB -0.449 68.415 68.868 -0.006 0.000 0.864 79 T HN 0.576 nan 8.240 nan 0.000 0.444 80 A N 2.044 124.859 122.820 -0.008 0.000 1.883 80 A HA -0.161 4.100 4.320 -0.099 0.000 0.217 80 A C 2.286 179.865 177.584 -0.009 0.000 1.186 80 A CA 1.462 53.494 52.037 -0.008 0.000 0.624 80 A CB -0.380 18.615 19.000 -0.009 0.000 0.822 80 A HN 0.405 nan 8.150 nan 0.000 0.444 81 E N 0.251 120.445 120.200 -0.011 0.000 2.150 81 E HA -0.140 4.151 4.350 -0.099 0.000 0.193 81 E C 1.891 178.485 176.600 -0.010 0.000 0.985 81 E CA 1.479 57.872 56.400 -0.011 0.000 0.814 81 E CB -0.595 29.097 29.700 -0.013 0.000 0.752 81 E HN 0.938 nan 8.360 nan 0.000 0.466 82 I N -3.007 117.558 120.570 -0.009 0.000 3.783 82 I HA 0.383 4.494 4.170 -0.099 0.000 0.310 82 I C 0.710 176.824 176.117 -0.006 0.000 1.274 82 I CA 0.399 61.694 61.300 -0.008 0.000 1.294 82 I CB 0.322 38.317 38.000 -0.008 0.000 1.051 82 I HN -0.030 nan 8.210 nan 0.000 0.435 83 G N 2.106 110.902 108.800 -0.005 0.000 3.067 83 G HA2 -0.134 3.766 3.960 -0.099 0.000 0.686 83 G HA3 -0.134 3.766 3.960 -0.099 0.000 0.686 83 G C -0.720 174.179 174.900 -0.003 0.000 1.119 83 G CA -0.820 44.277 45.100 -0.004 0.000 0.790 83 G HN 0.227 nan 8.290 nan 0.000 0.605 84 E N 0.491 120.690 120.200 -0.002 0.000 2.413 84 E HA 0.440 4.731 4.350 -0.099 0.000 0.263 84 E C 1.590 178.190 176.600 0.000 0.000 1.015 84 E CA 1.577 57.977 56.400 -0.001 0.000 0.916 84 E CB 0.893 30.593 29.700 0.000 0.000 0.947 84 E HN 2.152 nan 8.360 nan 0.000 0.440 85 G N 3.775 112.576 108.800 0.001 0.000 2.225 85 G HA2 -0.247 3.654 3.960 -0.099 0.000 0.254 85 G HA3 -0.247 3.654 3.960 -0.099 0.000 0.254 85 G C 0.351 175.252 174.900 0.002 0.000 0.988 85 G CA 0.154 45.255 45.100 0.002 0.000 0.625 85 G HN 0.510 nan 8.290 nan 0.000 0.527 86 N N 0.763 119.463 118.700 0.000 0.000 2.487 86 N HA 0.607 5.288 4.740 -0.099 0.000 0.292 86 N C -0.053 175.455 175.510 -0.002 0.000 1.108 86 N CA -0.023 53.026 53.050 -0.001 0.000 0.956 86 N CB 1.431 39.916 38.487 -0.002 0.000 1.176 86 N HN 0.412 nan 8.380 nan 0.000 0.484 87 K N 0.713 121.112 120.400 -0.002 0.000 2.350 87 K HA 0.517 4.777 4.320 -0.099 0.000 0.241 87 K C -0.323 176.271 176.600 -0.010 0.000 0.994 87 K CA -0.775 55.509 56.287 -0.006 0.000 0.839 87 K CB 1.861 34.361 32.500 -0.001 0.000 1.244 87 K HN 0.243 nan 8.250 nan 0.000 0.443 88 L N 1.793 123.006 121.223 -0.017 0.000 2.397 88 L HA 0.065 4.346 4.340 -0.099 0.000 0.271 88 L C 0.686 177.547 176.870 -0.016 0.000 1.148 88 L CA 0.143 54.971 54.840 -0.019 0.000 0.825 88 L CB 0.461 42.503 42.059 -0.029 0.000 1.117 88 L HN 0.673 nan 8.230 nan 0.000 0.456 89 D N 1.625 122.019 120.400 -0.010 0.000 2.366 89 D HA 0.151 4.732 4.640 -0.099 0.000 0.205 89 D C 0.639 176.936 176.300 -0.005 0.000 1.022 89 D CA 0.386 54.383 54.000 -0.006 0.000 0.868 89 D CB 1.218 42.017 40.800 -0.002 0.000 0.953 89 D HN 0.671 nan 8.370 nan 0.000 0.514 90 G N 0.094 108.891 108.800 -0.005 0.000 2.696 90 G HA2 0.501 4.401 3.960 -0.099 0.000 0.295 90 G HA3 0.501 4.401 3.960 -0.099 0.000 0.295 90 G C -1.543 173.356 174.900 -0.002 0.000 1.398 90 G CA -0.350 44.752 45.100 0.002 0.000 0.920 90 G HN -0.066 nan 8.290 nan 0.000 0.492 91 V N 0.699 120.615 119.914 0.004 0.000 2.623 91 V HA 0.509 4.570 4.120 -0.099 0.000 0.304 91 V C -0.536 175.590 176.094 0.054 0.000 1.054 91 V CA -0.686 61.619 62.300 0.010 0.000 0.882 91 V CB 1.826 33.632 31.823 -0.029 0.000 1.002 91 V HN 0.645 nan 8.190 nan 0.000 0.424 92 V N 4.409 124.366 119.914 0.073 0.000 2.357 92 V HA 0.393 4.453 4.120 -0.099 0.000 0.284 92 V C -0.149 176.042 176.094 0.162 0.000 1.018 92 V CA -0.599 61.773 62.300 0.120 0.000 0.841 92 V CB 1.391 33.267 31.823 0.088 0.000 0.991 92 V HN 0.894 nan 8.190 nan 0.000 0.437 93 H N 4.052 123.204 119.070 0.136 0.000 2.640 93 H HA 0.388 4.884 4.556 -0.099 0.000 0.297 93 H C -0.428 174.984 175.328 0.140 0.000 1.073 93 H CA 0.006 56.148 56.048 0.157 0.000 1.305 93 H CB 1.573 31.517 29.762 0.303 0.000 1.404 93 H HN 0.595 nan 8.280 nan 0.000 0.459 94 S N 6.893 122.573 115.700 -0.033 0.000 2.139 94 S HA 0.300 4.710 4.470 -0.099 0.000 0.183 94 S C -0.685 173.879 174.600 -0.060 0.000 1.473 94 S CA -0.712 57.505 58.200 0.029 0.000 1.263 94 S CB -1.102 62.144 63.200 0.077 0.000 1.170 94 S HN 0.662 nan 8.310 nan 0.000 0.430 95 I N -0.398 120.043 120.570 -0.215 0.000 2.619 95 I HA 1.000 5.111 4.170 -0.099 0.000 0.292 95 I C -0.387 175.756 176.117 0.043 0.000 1.100 95 I CA -0.284 60.920 61.300 -0.159 0.000 1.043 95 I CB 1.859 39.672 38.000 -0.312 0.000 1.239 95 I HN 0.293 nan 8.210 nan 0.000 0.420 96 G N 4.741 113.620 108.800 0.131 0.000 2.673 96 G HA2 0.714 4.615 3.960 -0.099 0.000 0.292 96 G HA3 0.714 4.615 3.960 -0.099 0.000 0.292 96 G C -2.195 172.899 174.900 0.323 0.000 1.450 96 G CA -0.674 44.558 45.100 0.220 0.000 0.837 96 G HN 0.983 nan 8.290 nan 0.000 0.505 97 F N 0.819 120.842 119.950 0.122 0.000 2.680 97 F HA 0.699 5.167 4.527 -0.099 0.000 0.315 97 F C -1.767 174.111 175.800 0.131 0.000 1.099 97 F CA -0.951 57.123 58.000 0.124 0.000 1.033 97 F CB 2.171 41.217 39.000 0.076 0.000 1.285 97 F HN 0.652 nan 8.300 nan 0.000 0.457 98 M N 8.203 127.410 119.600 -0.655 0.000 2.263 98 M HA 0.627 5.048 4.480 -0.099 0.000 0.295 98 M C -2.760 172.977 176.300 -0.938 0.000 1.028 98 M CA -2.460 52.514 55.300 -0.544 0.000 0.921 98 M CB 1.910 34.434 32.600 -0.127 0.000 1.601 98 M HN 0.265 nan 8.290 nan 0.000 0.440 99 P HA 0.063 nan 4.420 nan 0.000 0.269 99 P C -0.114 177.015 177.300 -0.285 0.000 1.211 99 P CA 0.111 62.999 63.100 -0.353 0.000 0.781 99 P CB 0.409 32.048 31.700 -0.102 0.000 0.877 100 Q N 0.464 120.146 119.800 -0.197 0.000 2.234 100 Q HA -0.156 4.124 4.340 -0.099 0.000 0.206 100 Q C 1.635 177.383 176.000 -0.421 0.000 0.980 100 Q CA 2.036 57.586 55.803 -0.422 0.000 0.869 100 Q CB -0.764 27.881 28.738 -0.154 0.000 0.912 100 Q HN 0.660 nan 8.270 nan 0.000 0.436 101 T N -2.948 111.470 114.554 -0.227 0.000 3.007 101 T HA -0.032 4.259 4.350 -0.099 0.000 0.270 101 T C 1.577 176.197 174.700 -0.135 0.000 1.107 101 T CA 1.019 63.020 62.100 -0.166 0.000 1.118 101 T CB -0.063 68.731 68.868 -0.123 0.000 0.889 101 T HN 0.330 nan 8.240 nan 0.000 0.506 102 G N 0.030 108.741 108.800 -0.148 0.000 3.126 102 G HA2 0.565 4.466 3.960 -0.099 0.000 0.224 102 G HA3 0.565 4.466 3.960 -0.099 0.000 0.224 102 G C 0.114 175.062 174.900 0.080 0.000 1.142 102 G CA -0.486 44.638 45.100 0.039 0.000 0.759 102 G HN 0.442 nan 8.290 nan 0.000 0.550 103 M N -0.654 118.851 119.600 -0.158 0.000 2.470 103 M HA 0.503 4.923 4.480 -0.099 0.000 0.285 103 M C 0.476 176.559 176.300 -0.362 0.000 1.213 103 M CA 0.094 55.282 55.300 -0.186 0.000 0.901 103 M CB 2.476 34.976 32.600 -0.167 0.000 1.718 103 M HN 0.371 nan 8.290 nan 0.000 0.469 104 G N 0.906 109.609 108.800 -0.162 0.000 2.496 104 G HA2 -0.276 3.624 3.960 -0.099 0.000 0.243 104 G HA3 -0.276 3.624 3.960 -0.099 0.000 0.243 104 G C 0.435 175.300 174.900 -0.058 0.000 1.176 104 G CA 0.312 45.359 45.100 -0.088 0.000 0.940 104 G HN 0.764 nan 8.290 nan 0.000 0.573 105 T N 0.027 114.558 114.554 -0.038 0.000 2.684 105 T HA -0.132 4.159 4.350 -0.099 0.000 0.267 105 T C 1.281 175.971 174.700 -0.017 0.000 1.036 105 T CA 1.636 63.728 62.100 -0.013 0.000 1.148 105 T CB -0.424 68.445 68.868 0.002 0.000 0.863 105 T HN 0.894 nan 8.240 nan 0.000 0.436 106 N N 2.323 120.993 118.700 -0.050 0.000 2.359 106 N HA -0.058 4.623 4.740 -0.099 0.000 0.261 106 N C -0.028 175.498 175.510 0.026 0.000 1.267 106 N CA 0.137 53.172 53.050 -0.024 0.000 0.864 106 N CB 0.155 38.603 38.487 -0.066 0.000 1.063 106 N HN 0.267 nan 8.380 nan 0.000 0.474 107 Q N 2.943 122.774 119.800 0.053 0.000 2.304 107 Q HA -0.121 4.159 4.340 -0.099 0.000 0.301 107 Q C 0.784 176.876 176.000 0.154 0.000 1.063 107 Q CA 0.273 56.129 55.803 0.088 0.000 0.947 107 Q CB 0.274 29.076 28.738 0.105 0.000 1.201 107 Q HN 0.757 nan 8.270 nan 0.000 0.389 108 F N 4.119 124.056 119.950 -0.022 0.000 2.115 108 F HA -0.288 4.180 4.527 -0.099 0.000 0.300 108 F C 1.192 177.202 175.800 0.350 0.000 1.092 108 F CA 1.658 59.680 58.000 0.037 0.000 1.245 108 F CB -0.027 38.808 39.000 -0.275 0.000 0.995 108 F HN 0.608 nan 8.300 nan 0.000 0.481 109 F N 0.445 120.542 119.950 0.245 0.000 2.502 109 F HA -0.064 4.403 4.527 -0.099 0.000 0.298 109 F C 1.963 177.807 175.800 0.073 0.000 1.111 109 F CA 0.833 58.930 58.000 0.162 0.000 1.445 109 F CB -0.979 38.123 39.000 0.170 0.000 1.081 109 F HN 0.008 nan 8.300 nan 0.000 0.558 110 D N -0.128 120.410 120.400 0.230 0.000 2.339 110 D HA 0.133 4.714 4.640 -0.099 0.000 0.217 110 D C 0.940 177.248 176.300 0.014 0.000 1.050 110 D CA 0.209 54.272 54.000 0.104 0.000 0.856 110 D CB -0.159 40.691 40.800 0.082 0.000 0.922 110 D HN 0.031 nan 8.370 nan 0.000 0.518 111 A N 2.418 125.223 122.820 -0.025 0.000 2.444 111 A HA 0.361 4.622 4.320 -0.099 0.000 0.273 111 A C -2.113 175.321 177.584 -0.250 0.000 1.136 111 A CA -0.931 50.988 52.037 -0.196 0.000 0.799 111 A CB 0.017 18.770 19.000 -0.413 0.000 1.081 111 A HN -0.076 nan 8.150 nan 0.000 0.509 112 P HA 0.029 nan 4.420 nan 0.000 0.271 112 P C 0.357 177.532 177.300 -0.208 0.000 1.218 112 P CA -0.115 62.899 63.100 -0.142 0.000 0.780 112 P CB 0.366 32.008 31.700 -0.096 0.000 0.901 113 Y N 2.705 122.857 120.300 -0.247 0.000 2.274 113 Y HA -0.241 4.250 4.550 -0.099 0.000 0.290 113 Y C 1.999 177.776 175.900 -0.205 0.000 1.145 113 Y CA 1.839 59.776 58.100 -0.271 0.000 1.203 113 Y CB -0.303 38.037 38.460 -0.200 0.000 0.984 113 Y HN 0.358 nan 8.280 nan 0.000 0.533 114 E N -0.472 119.568 120.200 -0.266 0.000 2.110 114 E HA -0.214 4.077 4.350 -0.099 0.000 0.193 114 E C 1.485 177.922 176.600 -0.272 0.000 0.988 114 E CA 1.500 57.740 56.400 -0.266 0.000 0.804 114 E CB -0.581 29.053 29.700 -0.110 0.000 0.745 114 E HN 0.501 nan 8.360 nan 0.000 0.458 115 D N 1.269 121.522 120.400 -0.246 0.000 2.084 115 D HA -0.085 4.496 4.640 -0.099 0.000 0.196 115 D C 2.297 178.423 176.300 -0.290 0.000 0.985 115 D CA 1.064 54.939 54.000 -0.210 0.000 0.826 115 D CB -0.356 40.330 40.800 -0.190 0.000 0.978 115 D HN 0.041 nan 8.370 nan 0.000 0.456 116 V N 0.725 120.357 119.914 -0.470 0.000 2.255 116 V HA -0.259 3.802 4.120 -0.099 0.000 0.247 116 V C 2.593 178.431 176.094 -0.427 0.000 1.051 116 V CA 2.038 64.032 62.300 -0.509 0.000 1.018 116 V CB -0.721 30.622 31.823 -0.801 0.000 0.641 116 V HN 0.201 nan 8.190 nan 0.000 0.445 117 S N -0.765 114.493 115.700 -0.736 0.000 2.370 117 S HA -0.305 4.106 4.470 -0.099 0.000 0.226 117 S C 2.135 176.618 174.600 -0.195 0.000 1.033 117 S CA 2.311 60.168 58.200 -0.571 0.000 1.011 117 S CB -0.318 62.403 63.200 -0.798 0.000 0.852 117 S HN 0.644 nan 8.310 nan 0.000 0.457 118 K N 0.034 120.353 120.400 -0.135 0.000 2.057 118 K HA -0.032 4.229 4.320 -0.099 0.000 0.206 118 K C 2.163 178.838 176.600 0.126 0.000 1.050 118 K CA 1.355 57.665 56.287 0.037 0.000 0.935 118 K CB -0.823 31.716 32.500 0.065 0.000 0.715 118 K HN 0.418 nan 8.250 nan 0.000 0.439 119 G N 1.364 110.208 108.800 0.074 0.000 2.418 119 G HA2 -0.215 3.686 3.960 -0.099 0.000 0.217 119 G HA3 -0.215 3.686 3.960 -0.099 0.000 0.217 119 G C 1.492 176.480 174.900 0.147 0.000 1.158 119 G CA 0.941 46.114 45.100 0.121 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 I N -0.337 120.294 120.570 0.102 0.000 2.315 120 I HA -0.131 3.979 4.170 -0.099 0.000 0.248 120 I C 2.546 178.783 176.117 0.200 0.000 1.117 120 I CA 0.855 62.237 61.300 0.136 0.000 1.404 120 I CB -0.313 37.750 38.000 0.104 0.000 1.071 120 I HN 0.129 nan 8.210 nan 0.000 0.419 121 H N 1.583 120.683 119.070 0.049 0.000 2.265 121 H HA -0.198 4.298 4.556 -0.099 0.000 0.293 121 H C 2.215 177.630 175.328 0.145 0.000 1.089 121 H CA 2.155 58.242 56.048 0.065 0.000 1.244 121 H CB -0.305 29.443 29.762 -0.024 0.000 1.355 121 H HN 0.253 nan 8.280 nan 0.000 0.485 122 I N -0.524 120.186 120.570 0.234 0.000 2.286 122 I HA -0.178 3.933 4.170 -0.099 0.000 0.245 122 I C 2.375 178.632 176.117 0.234 0.000 1.104 122 I CA 1.264 62.644 61.300 0.134 0.000 1.397 122 I CB -0.099 37.947 38.000 0.076 0.000 1.072 122 I HN 0.115 nan 8.210 nan 0.000 0.417 123 S N -0.925 114.921 115.700 0.243 0.000 2.478 123 S HA 0.013 4.424 4.470 -0.099 0.000 0.222 123 S C 1.714 176.443 174.600 0.216 0.000 1.008 123 S CA 1.011 59.354 58.200 0.239 0.000 0.928 123 S CB 0.291 63.605 63.200 0.190 0.000 0.781 123 S HN 0.405 nan 8.310 nan 0.000 0.518 124 T N -0.527 114.154 114.554 0.212 0.000 3.221 124 T HA 0.173 4.464 4.350 -0.099 0.000 0.250 124 T C 1.330 176.150 174.700 0.200 0.000 0.988 124 T CA -0.149 62.045 62.100 0.156 0.000 1.163 124 T CB -0.530 68.425 68.868 0.145 0.000 1.098 124 T HN 0.320 nan 8.240 nan 0.000 0.422 125 Y N 3.039 123.415 120.300 0.127 0.000 2.207 125 Y HA -0.195 4.298 4.550 -0.096 0.000 0.287 125 Y C 2.599 178.586 175.900 0.145 0.000 1.156 125 Y CA 1.927 60.091 58.100 0.106 0.000 1.182 125 Y CB -0.205 38.290 38.460 0.059 0.000 0.979 125 Y HN 0.304 nan 8.280 nan 0.000 0.521 126 S N -1.083 114.813 115.700 0.328 0.000 2.442 126 S HA -0.282 4.128 4.470 -0.099 0.000 0.236 126 S C 1.870 176.547 174.600 0.129 0.000 1.007 126 S CA 1.085 59.442 58.200 0.262 0.000 0.965 126 S CB -1.230 62.172 63.200 0.337 0.000 0.773 126 S HN 0.664 nan 8.310 nan 0.000 0.504 127 Y N 2.588 122.794 120.300 -0.155 0.000 2.145 127 Y HA 0.012 4.504 4.550 -0.096 0.000 0.286 127 Y C 2.656 178.432 175.900 -0.207 0.000 1.145 127 Y CA 0.987 58.857 58.100 -0.384 0.000 1.148 127 Y CB -0.970 37.183 38.460 -0.511 0.000 0.981 127 Y HN 0.344 nan 8.280 nan 0.000 0.507 128 A N -0.483 122.226 122.820 -0.184 0.000 1.902 128 A HA -0.195 4.066 4.320 -0.099 0.000 0.217 128 A C 2.410 179.806 177.584 -0.313 0.000 1.181 128 A CA 2.234 54.104 52.037 -0.278 0.000 0.623 128 A CB -1.240 17.575 19.000 -0.308 0.000 0.818 128 A HN 0.578 nan 8.150 nan 0.000 0.443 129 S N -0.205 115.295 115.700 -0.334 0.000 2.383 129 S HA -0.093 4.318 4.470 -0.099 0.000 0.227 129 S C 1.773 176.308 174.600 -0.109 0.000 1.026 129 S CA 1.335 59.421 58.200 -0.190 0.000 0.981 129 S CB -0.646 62.510 63.200 -0.073 0.000 0.818 129 S HN 0.271 nan 8.310 nan 0.000 0.472 130 L N 2.030 123.197 121.223 -0.093 0.000 2.012 130 L HA -0.081 4.200 4.340 -0.099 0.000 0.210 130 L C 2.981 179.749 176.870 -0.171 0.000 1.073 130 L CA 1.779 56.567 54.840 -0.086 0.000 0.748 130 L CB -0.927 41.120 42.059 -0.019 0.000 0.891 130 L HN 0.434 nan 8.230 nan 0.000 0.431 131 A N -0.883 121.770 122.820 -0.277 0.000 1.877 131 A HA -0.277 3.983 4.320 -0.099 0.000 0.216 131 A C 2.396 179.856 177.584 -0.207 0.000 1.186 131 A CA 2.011 53.879 52.037 -0.282 0.000 0.620 131 A CB -0.565 18.229 19.000 -0.343 0.000 0.822 131 A HN 0.387 nan 8.150 nan 0.000 0.443 132 K N -0.299 120.001 120.400 -0.166 0.000 2.044 132 K HA -0.168 4.093 4.320 -0.099 0.000 0.210 132 K C 2.121 178.662 176.600 -0.098 0.000 1.049 132 K CA 1.479 57.698 56.287 -0.113 0.000 0.927 132 K CB -0.349 32.098 32.500 -0.088 0.000 0.713 132 K HN 0.377 nan 8.250 nan 0.000 0.443 133 A N 0.691 123.459 122.820 -0.087 0.000 1.930 133 A HA -0.064 4.196 4.320 -0.099 0.000 0.217 133 A C 1.971 179.505 177.584 -0.083 0.000 1.175 133 A CA 1.229 53.230 52.037 -0.061 0.000 0.627 133 A CB -0.258 18.721 19.000 -0.034 0.000 0.815 133 A HN 0.344 nan 8.150 nan 0.000 0.443 134 L N -1.298 119.852 121.223 -0.122 0.000 2.556 134 L HA 0.111 4.391 4.340 -0.099 0.000 0.226 134 L C 2.032 178.783 176.870 -0.198 0.000 1.089 134 L CA -0.231 54.532 54.840 -0.129 0.000 0.864 134 L CB -0.132 41.861 42.059 -0.111 0.000 1.067 134 L HN 0.202 nan 8.230 nan 0.000 0.477 135 L N 0.483 121.523 121.223 -0.305 0.000 2.042 135 L HA -0.182 4.098 4.340 -0.099 0.000 0.210 135 L C 2.277 178.784 176.870 -0.604 0.000 1.076 135 L CA 1.894 56.383 54.840 -0.584 0.000 0.749 135 L CB -0.807 40.756 42.059 -0.827 0.000 0.893 135 L HN 0.191 nan 8.230 nan 0.000 0.432 136 L N -0.605 120.421 121.223 -0.328 0.000 2.349 136 L HA -0.149 4.132 4.340 -0.099 0.000 0.220 136 L C 1.819 178.670 176.870 -0.032 0.000 1.130 136 L CA 1.387 56.187 54.840 -0.067 0.000 0.791 136 L CB -1.215 40.842 42.059 -0.004 0.000 0.918 136 L HN 0.434 nan 8.230 nan 0.000 0.444 137 I N -4.914 115.609 120.570 -0.078 0.000 3.762 137 I HA 0.343 4.454 4.170 -0.099 0.000 0.333 137 I C 0.170 176.257 176.117 -0.050 0.000 1.566 137 I CA -0.074 61.200 61.300 -0.042 0.000 1.129 137 I CB -0.084 37.897 38.000 -0.032 0.000 1.218 137 I HN -0.110 nan 8.210 nan 0.000 0.456 138 M N 1.171 120.726 119.600 -0.076 0.000 2.472 138 M HA 0.440 4.861 4.480 -0.099 0.000 0.331 138 M C -0.407 175.893 176.300 -0.000 0.000 1.170 138 M CA -0.528 54.739 55.300 -0.056 0.000 1.009 138 M CB 1.334 33.872 32.600 -0.103 0.000 1.672 138 M HN 0.080 nan 8.290 nan 0.000 0.453 139 N N 0.989 119.692 118.700 0.005 0.000 2.503 139 N HA 0.215 4.895 4.740 -0.099 0.000 0.267 139 N C -0.631 174.899 175.510 0.033 0.000 1.214 139 N CA -0.020 53.043 53.050 0.022 0.000 0.959 139 N CB 0.866 39.358 38.487 0.009 0.000 1.142 139 N HN 0.589 nan 8.380 nan 0.000 0.455 140 S N -0.155 115.570 115.700 0.042 0.000 2.568 140 S HA 0.339 4.750 4.470 -0.099 0.000 0.282 140 S C 1.413 176.020 174.600 0.012 0.000 1.338 140 S CA 0.157 58.379 58.200 0.037 0.000 1.045 140 S CB 0.586 63.801 63.200 0.026 0.000 0.873 140 S HN 0.828 nan 8.310 nan 0.000 0.516 141 G N 1.262 110.066 108.800 0.007 0.000 2.176 141 G HA2 -0.141 3.760 3.960 -0.099 0.000 0.253 141 G HA3 -0.141 3.760 3.960 -0.099 0.000 0.253 141 G C 0.382 175.278 174.900 -0.007 0.000 0.979 141 G CA -0.159 44.935 45.100 -0.011 0.000 0.641 141 G HN 1.168 nan 8.290 nan 0.000 0.530 142 G N -0.718 108.084 108.800 0.004 0.000 2.616 142 G HA2 0.598 4.499 3.960 -0.099 0.000 0.268 142 G HA3 0.598 4.499 3.960 -0.099 0.000 0.268 142 G C -0.019 174.883 174.900 0.003 0.000 1.213 142 G CA 0.723 45.824 45.100 0.000 0.000 0.926 142 G HN 1.321 nan 8.290 nan 0.000 0.523 143 S N -0.812 114.890 115.700 0.003 0.000 2.668 143 S HA 0.507 4.918 4.470 -0.099 0.000 0.277 143 S C -0.710 173.901 174.600 0.018 0.000 1.170 143 S CA -0.702 57.508 58.200 0.017 0.000 0.994 143 S CB 0.472 63.688 63.200 0.028 0.000 1.051 143 S HN 0.448 nan 8.310 nan 0.000 0.484 144 I N 4.449 125.034 120.570 0.025 0.000 2.377 144 I HA 0.584 4.695 4.170 -0.099 0.000 0.293 144 I C -0.757 175.437 176.117 0.128 0.000 0.987 144 I CA -0.903 60.419 61.300 0.037 0.000 1.185 144 I CB 1.865 39.836 38.000 -0.048 0.000 1.341 144 I HN 0.294 nan 8.210 nan 0.000 0.455 145 V N 4.581 124.595 119.914 0.166 0.000 2.638 145 V HA 0.738 4.799 4.120 -0.099 0.000 0.306 145 V C 0.265 176.522 176.094 0.272 0.000 1.052 145 V CA -0.519 61.891 62.300 0.183 0.000 0.885 145 V CB 1.706 33.594 31.823 0.110 0.000 0.999 145 V HN 0.910 nan 8.190 nan 0.000 0.424 146 G N 3.668 112.587 108.800 0.197 0.000 2.473 146 G HA2 0.709 4.610 3.960 -0.099 0.000 0.321 146 G HA3 0.709 4.610 3.960 -0.099 0.000 0.321 146 G C -0.866 174.059 174.900 0.041 0.000 1.200 146 G CA -0.888 44.302 45.100 0.150 0.000 0.963 146 G HN 0.383 nan 8.290 nan 0.000 0.483 147 M N 1.354 121.021 119.600 0.112 0.000 2.209 147 M HA 0.426 4.847 4.480 -0.099 0.000 0.355 147 M C -0.935 175.369 176.300 0.007 0.000 1.171 147 M CA -0.750 54.590 55.300 0.068 0.000 1.069 147 M CB 1.296 33.968 32.600 0.120 0.000 1.622 147 M HN 0.564 nan 8.290 nan 0.000 0.459 148 D N 2.331 122.712 120.400 -0.032 0.000 2.523 148 D HA 0.742 5.323 4.640 -0.099 0.000 0.236 148 D C -1.687 174.619 176.300 0.009 0.000 1.094 148 D CA -0.190 53.745 54.000 -0.107 0.000 0.942 148 D CB 1.778 42.476 40.800 -0.171 0.000 1.447 148 D HN 0.343 nan 8.370 nan 0.000 0.479 149 F N -0.243 119.682 119.950 -0.042 0.000 2.576 149 F HA 0.466 4.934 4.527 -0.098 0.000 0.313 149 F C -0.410 175.389 175.800 -0.002 0.000 1.078 149 F CA -1.333 56.638 58.000 -0.048 0.000 0.921 149 F CB 0.828 39.754 39.000 -0.123 0.000 1.232 149 F HN 0.043 nan 8.300 nan 0.000 0.459 150 D N 4.389 124.994 120.400 0.341 0.000 2.402 150 D HA 0.149 4.730 4.640 -0.099 0.000 0.268 150 D C -1.916 174.528 176.300 0.239 0.000 1.294 150 D CA -1.593 52.576 54.000 0.280 0.000 0.945 150 D CB 0.872 41.874 40.800 0.336 0.000 1.112 150 D HN 0.443 nan 8.370 nan 0.000 0.517 151 P HA 0.071 nan 4.420 nan 0.000 0.269 151 P C 0.865 178.195 177.300 0.051 0.000 1.478 151 P CA -0.009 63.138 63.100 0.078 0.000 1.045 151 P CB 0.095 31.768 31.700 -0.045 0.000 1.512 152 T N -2.347 112.239 114.554 0.053 0.000 2.929 152 T HA -0.017 4.273 4.350 -0.099 0.000 0.271 152 T C 0.886 175.588 174.700 0.003 0.000 1.085 152 T CA 0.660 62.774 62.100 0.023 0.000 1.125 152 T CB -0.298 68.580 68.868 0.015 0.000 0.874 152 T HN 0.132 nan 8.240 nan 0.000 0.494 153 R N 0.225 120.730 120.500 0.009 0.000 2.750 153 R HA 0.757 5.038 4.340 -0.099 0.000 0.281 153 R C -0.557 175.737 176.300 -0.010 0.000 0.972 153 R CA -0.783 55.308 56.100 -0.015 0.000 0.912 153 R CB 1.908 32.191 30.300 -0.029 0.000 1.187 153 R HN 0.235 nan 8.270 nan 0.000 0.464 154 A N 3.080 125.871 122.820 -0.047 0.000 2.296 154 A HA 0.721 4.982 4.320 -0.099 0.000 0.264 154 A C 0.075 177.632 177.584 -0.044 0.000 1.097 154 A CA -0.324 51.671 52.037 -0.071 0.000 0.811 154 A CB 0.477 19.382 19.000 -0.158 0.000 1.072 154 A HN 0.814 nan 8.150 nan 0.000 0.495 155 M N -0.718 118.862 119.600 -0.033 0.000 2.643 155 M HA 0.539 4.960 4.480 -0.099 0.000 0.276 155 M C -3.073 173.244 176.300 0.029 0.000 1.200 155 M CA -1.665 53.646 55.300 0.019 0.000 0.863 155 M CB 1.493 34.136 32.600 0.072 0.000 1.711 155 M HN 0.391 nan 8.290 nan 0.000 0.492 156 P HA 0.488 nan 4.420 nan 0.000 0.274 156 P C 0.412 177.757 177.300 0.075 0.000 1.237 156 P CA 0.821 63.940 63.100 0.031 0.000 0.793 156 P CB 1.346 33.059 31.700 0.021 0.000 0.977 157 A N 1.118 123.946 122.820 0.014 0.000 1.699 157 A HA -0.347 3.913 4.320 -0.099 0.000 0.227 157 A C 1.691 179.227 177.584 -0.080 0.000 0.493 157 A CA 1.745 53.743 52.037 -0.065 0.000 1.113 157 A CB -3.014 15.886 19.000 -0.166 0.000 1.450 157 A HN 0.524 nan 8.150 nan 0.000 0.714 158 Y N 0.387 120.708 120.300 0.035 0.000 2.352 158 Y HA -0.073 4.418 4.550 -0.099 0.000 0.292 158 Y C 1.835 177.820 175.900 0.142 0.000 1.136 158 Y CA 1.281 59.428 58.100 0.079 0.000 1.227 158 Y CB -0.214 38.262 38.460 0.027 0.000 0.991 158 Y HN 0.703 nan 8.280 nan 0.000 0.545 159 N N -1.515 117.323 118.700 0.230 0.000 1.211 159 N HA -0.353 4.327 4.740 -0.099 0.000 0.135 159 N C 0.740 176.383 175.510 0.221 0.000 0.603 159 N CA 2.027 55.195 53.050 0.197 0.000 0.964 159 N CB -1.582 37.058 38.487 0.256 0.000 1.307 159 N HN 0.452 nan 8.380 nan 0.000 0.501 160 W N 0.292 121.770 121.300 0.296 0.000 2.525 160 W HA 0.103 4.703 4.660 -0.100 0.000 0.259 160 W C 2.550 179.179 176.519 0.184 0.000 1.253 160 W CA 0.760 58.230 57.345 0.208 0.000 1.262 160 W CB -0.291 29.184 29.460 0.025 0.000 1.122 160 W HN 0.403 nan 8.180 nan 0.000 0.607 161 M N 0.083 119.914 119.600 0.386 0.000 2.175 161 M HA -0.120 4.301 4.480 -0.099 0.000 0.264 161 M C 1.936 178.443 176.300 0.345 0.000 1.063 161 M CA 1.911 57.432 55.300 0.369 0.000 1.119 161 M CB -0.895 31.975 32.600 0.450 0.000 1.377 161 M HN -0.213 nan 8.290 nan 0.000 0.415 162 T N -0.295 114.511 114.554 0.420 0.000 2.684 162 T HA -0.127 4.164 4.350 -0.099 0.000 0.267 162 T C 1.839 176.595 174.700 0.093 0.000 1.036 162 T CA 1.834 64.101 62.100 0.279 0.000 1.148 162 T CB -0.660 68.381 68.868 0.288 0.000 0.863 162 T HN 0.245 nan 8.240 nan 0.000 0.436 163 V N 1.875 121.877 119.914 0.147 0.000 2.332 163 V HA -0.210 3.851 4.120 -0.099 0.000 0.248 163 V C 2.921 179.108 176.094 0.155 0.000 1.055 163 V CA 1.735 64.130 62.300 0.158 0.000 1.038 163 V CB -1.298 30.686 31.823 0.268 0.000 0.651 163 V HN 0.556 nan 8.190 nan 0.000 0.450 164 A N -0.432 122.492 122.820 0.174 0.000 1.902 164 A HA -0.198 4.063 4.320 -0.099 0.000 0.217 164 A C 2.294 179.882 177.584 0.006 0.000 1.181 164 A CA 1.629 53.739 52.037 0.121 0.000 0.623 164 A CB -0.384 18.702 19.000 0.144 0.000 0.818 164 A HN 0.424 nan 8.150 nan 0.000 0.443 165 K N 0.233 120.558 120.400 -0.124 0.000 2.097 165 K HA -0.034 4.227 4.320 -0.099 0.000 0.205 165 K C 2.272 178.776 176.600 -0.160 0.000 1.050 165 K CA 1.372 57.492 56.287 -0.277 0.000 0.938 165 K CB -0.664 31.397 32.500 -0.732 0.000 0.718 165 K HN 0.451 nan 8.250 nan 0.000 0.442 166 S N 1.291 116.942 115.700 -0.082 0.000 2.370 166 S HA -0.157 4.254 4.470 -0.099 0.000 0.226 166 S C 2.118 176.724 174.600 0.011 0.000 1.033 166 S CA 1.350 59.537 58.200 -0.021 0.000 1.011 166 S CB -0.219 62.992 63.200 0.018 0.000 0.852 166 S HN 0.454 nan 8.310 nan 0.000 0.457 167 A N 1.331 124.174 122.820 0.037 0.000 1.898 167 A HA -0.032 4.229 4.320 -0.099 0.000 0.216 167 A C 2.117 179.722 177.584 0.036 0.000 1.181 167 A CA 1.399 53.474 52.037 0.064 0.000 0.620 167 A CB -0.705 18.355 19.000 0.100 0.000 0.819 167 A HN 0.434 nan 8.150 nan 0.000 0.442 168 L N 0.208 121.421 121.223 -0.016 0.000 2.042 168 L HA -0.161 4.120 4.340 -0.099 0.000 0.210 168 L C 2.053 178.848 176.870 -0.123 0.000 1.076 168 L CA 2.474 57.264 54.840 -0.083 0.000 0.749 168 L CB -0.696 41.276 42.059 -0.146 0.000 0.893 168 L HN 0.521 nan 8.230 nan 0.000 0.432 169 E N -1.118 119.022 120.200 -0.101 0.000 2.110 169 E HA -0.204 4.087 4.350 -0.099 0.000 0.193 169 E C 2.244 178.835 176.600 -0.016 0.000 0.988 169 E CA 1.221 57.568 56.400 -0.088 0.000 0.804 169 E CB -0.136 29.524 29.700 -0.066 0.000 0.745 169 E HN 0.553 nan 8.360 nan 0.000 0.458 170 S N 0.019 115.746 115.700 0.045 0.000 2.355 170 S HA -0.116 4.294 4.470 -0.099 0.000 0.222 170 S C 2.120 176.869 174.600 0.249 0.000 1.031 170 S CA 0.735 59.021 58.200 0.144 0.000 0.993 170 S CB -0.061 63.242 63.200 0.172 0.000 0.859 170 S HN 0.057 nan 8.310 nan 0.000 0.453 171 V N 2.712 122.736 119.914 0.182 0.000 2.324 171 V HA -0.208 3.853 4.120 -0.099 0.000 0.250 171 V C 2.386 178.612 176.094 0.219 0.000 1.060 171 V CA 2.228 64.653 62.300 0.208 0.000 1.042 171 V CB -1.129 30.771 31.823 0.129 0.000 0.650 171 V HN 0.609 nan 8.190 nan 0.000 0.450 172 N N 0.358 119.110 118.700 0.086 0.000 2.149 172 N HA -0.204 4.477 4.740 -0.099 0.000 0.188 172 N C 1.942 177.506 175.510 0.089 0.000 1.019 172 N CA 1.691 54.788 53.050 0.078 0.000 0.857 172 N CB -0.210 38.191 38.487 -0.143 0.000 0.997 172 N HN 0.420 nan 8.380 nan 0.000 0.426 173 R N -1.314 119.203 120.500 0.029 0.000 2.092 173 R HA -0.030 4.251 4.340 -0.099 0.000 0.231 173 R C 1.883 178.098 176.300 -0.143 0.000 1.119 173 R CA 1.321 57.367 56.100 -0.089 0.000 0.970 173 R CB -0.364 29.820 30.300 -0.194 0.000 0.864 173 R HN 0.300 nan 8.270 nan 0.000 0.440 174 F N -0.050 119.920 119.950 0.033 0.000 2.163 174 F HA -0.162 4.304 4.527 -0.102 0.000 0.297 174 F C 2.386 178.206 175.800 0.032 0.000 1.094 174 F CA 0.855 58.873 58.000 0.031 0.000 1.290 174 F CB -0.439 38.577 39.000 0.027 0.000 1.017 174 F HN -0.232 nan 8.300 nan 0.000 0.483 175 V N 0.145 120.189 119.914 0.216 0.000 2.332 175 V HA -0.347 3.714 4.120 -0.099 0.000 0.248 175 V C 2.580 178.727 176.094 0.088 0.000 1.055 175 V CA 1.786 64.159 62.300 0.122 0.000 1.038 175 V CB -1.339 30.554 31.823 0.116 0.000 0.651 175 V HN 0.380 nan 8.190 nan 0.000 0.450 176 A N 0.030 122.900 122.820 0.083 0.000 1.978 176 A HA -0.252 4.008 4.320 -0.099 0.000 0.220 176 A C 2.364 179.972 177.584 0.041 0.000 1.170 176 A CA 1.948 54.014 52.037 0.049 0.000 0.636 176 A CB -0.460 18.553 19.000 0.021 0.000 0.810 176 A HN 0.575 nan 8.150 nan 0.000 0.448 177 R N -0.544 119.980 120.500 0.040 0.000 2.066 177 R HA -0.080 4.201 4.340 -0.099 0.000 0.232 177 R C 2.044 178.388 176.300 0.073 0.000 1.131 177 R CA 1.263 57.388 56.100 0.042 0.000 0.955 177 R CB -0.321 30.005 30.300 0.044 0.000 0.851 177 R HN 0.482 nan 8.270 nan 0.000 0.432 178 E N 1.165 121.424 120.200 0.099 0.000 2.031 178 E HA -0.157 4.134 4.350 -0.099 0.000 0.193 178 E C 2.118 178.833 176.600 0.191 0.000 0.994 178 E CA 1.493 57.971 56.400 0.130 0.000 0.800 178 E CB -0.462 29.304 29.700 0.110 0.000 0.752 178 E HN 0.330 nan 8.360 nan 0.000 0.447 179 A N 1.369 124.265 122.820 0.127 0.000 1.940 179 A HA -0.126 4.135 4.320 -0.099 0.000 0.219 179 A C 2.515 180.204 177.584 0.174 0.000 1.176 179 A CA 2.087 54.203 52.037 0.131 0.000 0.631 179 A CB -1.213 17.809 19.000 0.037 0.000 0.814 179 A HN 0.349 nan 8.150 nan 0.000 0.446 180 G N -0.285 108.579 108.800 0.106 0.000 2.432 180 G HA2 -0.238 3.662 3.960 -0.099 0.000 0.219 180 G HA3 -0.238 3.662 3.960 -0.099 0.000 0.219 180 G C 1.570 176.504 174.900 0.057 0.000 1.135 180 G CA 1.080 46.221 45.100 0.069 0.000 0.767 180 G HN 0.627 nan 8.290 nan 0.000 0.550 181 K N -0.701 119.732 120.400 0.055 0.000 2.211 181 K HA -0.084 4.177 4.320 -0.099 0.000 0.204 181 K C 1.477 177.977 176.600 -0.166 0.000 1.047 181 K CA 0.948 57.191 56.287 -0.073 0.000 0.935 181 K CB -0.177 32.237 32.500 -0.144 0.000 0.728 181 K HN 0.499 nan 8.250 nan 0.000 0.452 182 Y N -0.237 120.058 120.300 -0.010 0.000 2.457 182 Y HA 0.192 4.738 4.550 -0.005 0.000 0.263 182 Y C 1.273 177.165 175.900 -0.013 0.000 1.164 182 Y CA 0.075 58.168 58.100 -0.012 0.000 1.274 182 Y CB 0.634 39.085 38.460 -0.014 0.000 1.097 182 Y HN 0.159 nan 8.280 nan 0.000 0.523 183 G N 0.793 109.655 108.800 0.103 0.000 2.225 183 G HA2 -0.260 3.640 3.960 -0.099 0.000 0.267 183 G HA3 -0.260 3.640 3.960 -0.099 0.000 0.267 183 G C -0.281 174.659 174.900 0.067 0.000 1.024 183 G CA 0.358 45.494 45.100 0.061 0.000 0.784 183 G HN 0.155 nan 8.290 nan 0.000 0.507 184 V N 0.183 120.153 119.914 0.093 0.000 2.483 184 V HA 0.577 4.638 4.120 -0.099 0.000 0.295 184 V C 0.887 177.005 176.094 0.040 0.000 1.035 184 V CA -0.852 61.478 62.300 0.052 0.000 0.896 184 V CB 1.599 33.437 31.823 0.025 0.000 0.986 184 V HN 0.434 nan 8.190 nan 0.000 0.447 185 R N 1.943 122.459 120.500 0.027 0.000 2.500 185 R HA 0.657 4.937 4.340 -0.099 0.000 0.277 185 R C -0.330 175.995 176.300 0.041 0.000 1.026 185 R CA -0.295 55.824 56.100 0.031 0.000 1.058 185 R CB 1.487 31.803 30.300 0.028 0.000 1.078 185 R HN 0.662 nan 8.270 nan 0.000 0.509 186 S N 1.608 117.343 115.700 0.058 0.000 2.647 186 S HA 0.466 4.876 4.470 -0.099 0.000 0.300 186 S C -1.269 173.389 174.600 0.096 0.000 1.129 186 S CA -0.784 57.481 58.200 0.108 0.000 1.029 186 S CB 0.543 63.822 63.200 0.133 0.000 1.007 186 S HN 0.613 nan 8.310 nan 0.000 0.484 187 N N 2.819 121.578 118.700 0.099 0.000 2.494 187 N HA 0.481 5.162 4.740 -0.099 0.000 0.270 187 N C -1.902 173.597 175.510 -0.019 0.000 1.285 187 N CA -0.647 52.416 53.050 0.022 0.000 0.812 187 N CB 1.450 39.946 38.487 0.015 0.000 1.557 187 N HN 0.362 nan 8.380 nan 0.000 0.487 188 L N 0.987 122.146 121.223 -0.106 0.000 2.334 188 L HA 0.568 4.849 4.340 -0.099 0.000 0.272 188 L C -0.178 176.613 176.870 -0.132 0.000 1.020 188 L CA -0.930 53.818 54.840 -0.153 0.000 0.812 188 L CB 1.629 43.547 42.059 -0.236 0.000 1.264 188 L HN 0.261 nan 8.230 nan 0.000 0.439 189 V N 1.855 121.712 119.914 -0.097 0.000 2.357 189 V HA 0.621 4.682 4.120 -0.099 0.000 0.284 189 V C 0.160 176.192 176.094 -0.103 0.000 1.018 189 V CA -0.926 61.321 62.300 -0.089 0.000 0.841 189 V CB 1.420 33.243 31.823 -0.001 0.000 0.991 189 V HN 0.851 nan 8.190 nan 0.000 0.437 190 A N 4.803 127.501 122.820 -0.203 0.000 2.415 190 A HA 0.777 5.038 4.320 -0.099 0.000 0.309 190 A C 0.601 178.190 177.584 0.007 0.000 1.356 190 A CA 0.007 51.971 52.037 -0.121 0.000 0.998 190 A CB 0.107 18.947 19.000 -0.268 0.000 1.145 190 A HN 1.151 nan 8.150 nan 0.000 0.545 191 A N 2.522 125.364 122.820 0.037 0.000 2.287 191 A HA 0.693 4.953 4.320 -0.099 0.000 0.273 191 A C 0.965 178.434 177.584 -0.192 0.000 1.091 191 A CA 0.173 52.225 52.037 0.026 0.000 0.817 191 A CB 0.133 19.197 19.000 0.108 0.000 1.069 191 A HN 1.378 nan 8.150 nan 0.000 0.492 192 G N -0.183 108.246 108.800 -0.619 0.000 2.653 192 G HA2 0.500 4.401 3.960 -0.099 0.000 0.265 192 G HA3 0.500 4.401 3.960 -0.099 0.000 0.265 192 G C -2.534 171.919 174.900 -0.745 0.000 1.237 192 G CA -1.126 43.102 45.100 -1.454 0.000 0.946 192 G HN 0.594 nan 8.290 nan 0.000 0.522 193 P HA 0.273 nan 4.420 nan 0.000 0.271 193 P C -0.759 176.606 177.300 0.109 0.000 1.216 193 P CA 0.162 63.054 63.100 -0.346 0.000 0.771 193 P CB 1.101 32.552 31.700 -0.414 0.000 0.864 194 I N 3.443 124.053 120.570 0.066 0.000 2.545 194 I HA 0.282 4.393 4.170 -0.099 0.000 0.292 194 I C 0.808 176.941 176.117 0.025 0.000 1.040 194 I CA -0.908 60.432 61.300 0.067 0.000 1.068 194 I CB 1.998 40.039 38.000 0.068 0.000 1.251 194 I HN 0.005 nan 8.210 nan 0.000 0.424 195 R N 4.431 124.929 120.500 -0.003 0.000 3.247 195 R HA 0.158 4.439 4.340 -0.099 0.000 0.212 195 R C 0.009 176.307 176.300 -0.003 0.000 1.604 195 R CA -0.192 55.903 56.100 -0.008 0.000 1.279 195 R CB -0.709 29.578 30.300 -0.022 0.000 1.277 195 R HN 0.719 nan 8.270 nan 0.000 0.669 196 T N -2.433 112.130 114.554 0.015 0.000 2.732 196 T HA 0.122 4.413 4.350 -0.099 0.000 0.287 196 T C 1.759 176.461 174.700 0.003 0.000 0.993 196 T CA -0.817 61.298 62.100 0.025 0.000 0.966 196 T CB 1.042 69.940 68.868 0.050 0.000 1.047 196 T HN 0.326 nan 8.240 nan 0.000 0.527 197 L N 0.529 121.752 121.223 0.001 0.000 1.989 197 L HA -0.122 4.158 4.340 -0.099 0.000 0.211 197 L C 2.970 179.820 176.870 -0.032 0.000 1.071 197 L CA 2.260 57.090 54.840 -0.017 0.000 0.749 197 L CB -1.248 40.802 42.059 -0.015 0.000 0.890 197 L HN 0.986 nan 8.230 nan 0.000 0.431 198 A N -0.665 122.142 122.820 -0.021 0.000 1.902 198 A HA -0.250 4.011 4.320 -0.099 0.000 0.217 198 A C 2.129 179.659 177.584 -0.090 0.000 1.181 198 A CA 1.801 53.804 52.037 -0.057 0.000 0.623 198 A CB -0.402 18.596 19.000 -0.004 0.000 0.818 198 A HN 0.445 nan 8.150 nan 0.000 0.443 199 M N -0.098 119.478 119.600 -0.041 0.000 2.254 199 M HA -0.038 4.383 4.480 -0.099 0.000 0.265 199 M C 2.276 178.542 176.300 -0.057 0.000 1.066 199 M CA 1.382 56.656 55.300 -0.044 0.000 1.123 199 M CB -1.474 31.127 32.600 0.001 0.000 1.388 199 M HN 0.415 nan 8.290 nan 0.000 0.425 200 S N 1.018 116.689 115.700 -0.048 0.000 2.355 200 S HA -0.053 4.358 4.470 -0.099 0.000 0.222 200 S C 2.120 176.678 174.600 -0.069 0.000 1.031 200 S CA 1.315 59.487 58.200 -0.047 0.000 0.993 200 S CB -0.356 62.821 63.200 -0.038 0.000 0.859 200 S HN 0.557 nan 8.310 nan 0.000 0.453 201 A N 2.009 124.773 122.820 -0.093 0.000 1.883 201 A HA -0.118 4.143 4.320 -0.099 0.000 0.217 201 A C 1.976 179.462 177.584 -0.164 0.000 1.186 201 A CA 1.448 53.411 52.037 -0.123 0.000 0.624 201 A CB -0.745 18.165 19.000 -0.149 0.000 0.822 201 A HN 0.393 nan 8.150 nan 0.000 0.444 202 I N -0.074 120.366 120.570 -0.216 0.000 2.127 202 I HA -0.179 3.931 4.170 -0.099 0.000 0.241 202 I C 2.532 178.584 176.117 -0.109 0.000 1.075 202 I CA 1.058 62.220 61.300 -0.229 0.000 1.334 202 I CB -1.604 36.255 38.000 -0.235 0.000 1.040 202 I HN 0.131 nan 8.210 nan 0.000 0.405 203 V N 1.333 121.200 119.914 -0.079 0.000 2.469 203 V HA -0.194 3.867 4.120 -0.099 0.000 0.251 203 V C 2.494 178.567 176.094 -0.034 0.000 1.064 203 V CA 1.911 64.186 62.300 -0.042 0.000 1.066 203 V CB -1.437 30.371 31.823 -0.025 0.000 0.667 203 V HN 0.560 nan 8.190 nan 0.000 0.461 204 G N -0.854 107.918 108.800 -0.046 0.000 2.679 204 G HA2 0.256 4.157 3.960 -0.099 0.000 0.212 204 G HA3 0.256 4.157 3.960 -0.099 0.000 0.212 204 G C 1.179 176.061 174.900 -0.031 0.000 1.137 204 G CA 0.765 45.844 45.100 -0.036 0.000 0.787 204 G HN 1.054 nan 8.290 nan 0.000 0.534 205 G N -1.341 107.438 108.800 -0.035 0.000 2.138 205 G HA2 0.072 3.973 3.960 -0.099 0.000 0.193 205 G HA3 0.072 3.973 3.960 -0.099 0.000 0.193 205 G C 1.128 176.025 174.900 -0.004 0.000 0.998 205 G CA 0.785 45.880 45.100 -0.008 0.000 0.668 205 G HN 1.063 nan 8.290 nan 0.000 0.516 206 A N -0.512 122.267 122.820 -0.068 0.000 2.070 206 A HA 0.375 4.636 4.320 -0.099 0.000 0.220 206 A C 1.371 178.987 177.584 0.053 0.000 1.159 206 A CA 1.759 53.739 52.037 -0.096 0.000 0.656 206 A CB -0.273 18.564 19.000 -0.273 0.000 0.800 206 A HN 0.738 nan 8.150 nan 0.000 0.453 207 F N -0.350 119.584 119.950 -0.026 0.000 2.791 207 F HA 0.465 4.933 4.527 -0.099 0.000 0.308 207 F C 1.033 176.818 175.800 -0.025 0.000 1.138 207 F CA -0.296 57.686 58.000 -0.029 0.000 1.294 207 F CB -0.152 38.817 39.000 -0.052 0.000 0.975 207 F HN 0.360 nan 8.300 nan 0.000 0.512 208 G N 0.556 109.452 108.800 0.159 0.000 2.650 208 G HA2 -0.166 3.734 3.960 -0.099 0.000 0.686 208 G HA3 -0.166 3.734 3.960 -0.099 0.000 0.686 208 G C 0.438 175.373 174.900 0.058 0.000 1.205 208 G CA -0.458 44.693 45.100 0.085 0.000 0.781 208 G HN 0.117 nan 8.290 nan 0.000 0.648 209 E N 0.214 120.436 120.200 0.036 0.000 2.170 209 E HA -0.045 4.245 4.350 -0.099 0.000 0.191 209 E C 2.206 178.817 176.600 0.019 0.000 0.981 209 E CA 1.529 57.943 56.400 0.023 0.000 0.830 209 E CB 0.136 29.846 29.700 0.017 0.000 0.775 209 E HN 0.594 nan 8.360 nan 0.000 0.470 210 E N 0.902 121.114 120.200 0.020 0.000 2.085 210 E HA -0.145 4.146 4.350 -0.099 0.000 0.194 210 E C 1.904 178.512 176.600 0.013 0.000 0.994 210 E CA 1.321 57.730 56.400 0.015 0.000 0.801 210 E CB -0.440 29.268 29.700 0.013 0.000 0.743 210 E HN 0.291 nan 8.360 nan 0.000 0.453 211 A N 0.870 123.701 122.820 0.018 0.000 1.877 211 A HA -0.057 4.204 4.320 -0.099 0.000 0.216 211 A C 2.497 180.079 177.584 -0.003 0.000 1.186 211 A CA 1.800 53.842 52.037 0.009 0.000 0.620 211 A CB -1.362 17.659 19.000 0.036 0.000 0.822 211 A HN 0.349 nan 8.150 nan 0.000 0.443 212 G N -0.381 108.423 108.800 0.007 0.000 2.476 212 G HA2 -0.067 3.834 3.960 -0.099 0.000 0.218 212 G HA3 -0.067 3.834 3.960 -0.099 0.000 0.218 212 G C 1.771 176.673 174.900 0.002 0.000 1.164 212 G CA 1.716 46.813 45.100 -0.005 0.000 0.768 212 G HN 0.845 nan 8.290 nan 0.000 0.560 213 A N 0.245 123.071 122.820 0.009 0.000 1.902 213 A HA -0.074 4.187 4.320 -0.099 0.000 0.217 213 A C 2.355 179.951 177.584 0.021 0.000 1.181 213 A CA 2.008 54.054 52.037 0.014 0.000 0.623 213 A CB -0.436 18.572 19.000 0.013 0.000 0.818 213 A HN 0.469 nan 8.150 nan 0.000 0.443 214 Q N -1.045 118.767 119.800 0.019 0.000 2.050 214 Q HA -0.143 4.138 4.340 -0.099 0.000 0.202 214 Q C 2.188 178.218 176.000 0.050 0.000 0.980 214 Q CA 1.900 57.721 55.803 0.030 0.000 0.840 214 Q CB -0.284 28.468 28.738 0.023 0.000 0.898 214 Q HN 0.708 nan 8.270 nan 0.000 0.424 215 M N 0.153 119.773 119.600 0.033 0.000 2.117 215 M HA -0.233 4.188 4.480 -0.099 0.000 0.262 215 M C 2.325 178.664 176.300 0.066 0.000 1.065 215 M CA 1.451 56.787 55.300 0.060 0.000 1.114 215 M CB -0.178 32.419 32.600 -0.005 0.000 1.361 215 M HN 0.213 nan 8.290 nan 0.000 0.408 216 Q N 0.770 120.595 119.800 0.042 0.000 2.077 216 Q HA -0.218 4.063 4.340 -0.099 0.000 0.206 216 Q C 1.950 177.989 176.000 0.065 0.000 0.989 216 Q CA 1.620 57.451 55.803 0.047 0.000 0.853 216 Q CB -0.172 28.584 28.738 0.031 0.000 0.907 216 Q HN 0.540 nan 8.270 nan 0.000 0.418 217 L N 0.158 121.419 121.223 0.062 0.000 2.017 217 L HA -0.233 4.048 4.340 -0.099 0.000 0.208 217 L C 2.512 179.441 176.870 0.099 0.000 1.073 217 L CA 0.959 55.840 54.840 0.068 0.000 0.745 217 L CB -0.571 41.520 42.059 0.053 0.000 0.894 217 L HN 0.335 nan 8.230 nan 0.000 0.432 218 L N -0.263 121.031 121.223 0.118 0.000 2.042 218 L HA -0.250 4.031 4.340 -0.099 0.000 0.210 218 L C 2.590 179.600 176.870 0.233 0.000 1.076 218 L CA 1.454 56.399 54.840 0.174 0.000 0.749 218 L CB -0.451 41.721 42.059 0.187 0.000 0.893 218 L HN 0.303 nan 8.230 nan 0.000 0.432 219 E N -0.207 120.096 120.200 0.171 0.000 2.051 219 E HA -0.238 4.053 4.350 -0.099 0.000 0.192 219 E C 2.115 178.851 176.600 0.228 0.000 0.991 219 E CA 1.346 57.855 56.400 0.182 0.000 0.799 219 E CB -0.011 29.759 29.700 0.115 0.000 0.748 219 E HN 0.514 nan 8.360 nan 0.000 0.449 220 E N -0.081 120.215 120.200 0.160 0.000 2.077 220 E HA -0.137 4.154 4.350 -0.099 0.000 0.193 220 E C 2.178 178.866 176.600 0.147 0.000 0.989 220 E CA 0.957 57.439 56.400 0.137 0.000 0.800 220 E CB -0.208 29.545 29.700 0.088 0.000 0.746 220 E HN 0.314 nan 8.360 nan 0.000 0.452 221 G N 0.939 109.821 108.800 0.137 0.000 2.422 221 G HA2 -0.252 3.648 3.960 -0.099 0.000 0.218 221 G HA3 -0.252 3.648 3.960 -0.099 0.000 0.218 221 G C 1.140 176.099 174.900 0.098 0.000 1.146 221 G CA 0.335 45.489 45.100 0.088 0.000 0.769 221 G HN 0.272 nan 8.290 nan 0.000 0.547 222 W N 1.515 122.817 121.300 0.004 0.000 2.332 222 W HA -0.142 4.458 4.660 -0.099 0.000 0.321 222 W C 2.098 178.643 176.519 0.042 0.000 1.219 222 W CA 1.995 59.324 57.345 -0.026 0.000 1.277 222 W CB -0.478 28.942 29.460 -0.066 0.000 1.161 222 W HN 0.347 nan 8.180 nan 0.000 0.476 223 D N -0.210 120.452 120.400 0.438 0.000 2.149 223 D HA -0.225 4.356 4.640 -0.099 0.000 0.198 223 D C 2.127 178.530 176.300 0.170 0.000 0.990 223 D CA 1.807 56.014 54.000 0.345 0.000 0.839 223 D CB -0.295 40.682 40.800 0.295 0.000 0.948 223 D HN 0.264 nan 8.370 nan 0.000 0.460 224 Q N -0.455 119.410 119.800 0.108 0.000 2.050 224 Q HA -0.082 4.198 4.340 -0.099 0.000 0.202 224 Q C 2.469 178.468 176.000 -0.000 0.000 0.980 224 Q CA 1.105 56.935 55.803 0.045 0.000 0.840 224 Q CB -0.023 28.733 28.738 0.029 0.000 0.898 224 Q HN 0.236 nan 8.270 nan 0.000 0.424 225 R N 0.369 120.834 120.500 -0.058 0.000 2.075 225 R HA 0.023 4.304 4.340 -0.099 0.000 0.232 225 R C 0.572 176.800 176.300 -0.120 0.000 1.126 225 R CA 0.578 56.597 56.100 -0.135 0.000 0.963 225 R CB -0.278 29.852 30.300 -0.283 0.000 0.858 225 R HN 0.115 nan 8.270 nan 0.000 0.435 226 A N 2.279 125.048 122.820 -0.085 0.000 2.526 226 A HA 0.082 4.343 4.320 -0.099 0.000 0.267 226 A C -1.724 175.878 177.584 0.030 0.000 1.095 226 A CA -0.916 51.117 52.037 -0.007 0.000 0.775 226 A CB 0.145 19.242 19.000 0.163 0.000 1.036 226 A HN 0.064 nan 8.150 nan 0.000 0.510 227 P HA -0.175 nan 4.420 nan 0.000 0.219 227 P C 0.986 178.313 177.300 0.045 0.000 1.146 227 P CA 1.308 64.418 63.100 0.016 0.000 0.808 227 P CB -0.029 31.672 31.700 0.002 0.000 0.779 228 I N -6.094 114.523 120.570 0.077 0.000 3.928 228 I HA 0.450 4.561 4.170 -0.099 0.000 0.335 228 I C 0.705 176.895 176.117 0.121 0.000 1.325 228 I CA -0.234 61.120 61.300 0.090 0.000 1.107 228 I CB -0.585 37.471 38.000 0.094 0.000 1.014 228 I HN -0.065 nan 8.210 nan 0.000 0.400 229 G N 1.445 110.335 108.800 0.149 0.000 2.829 229 G HA2 -0.264 3.637 3.960 -0.099 0.000 0.628 229 G HA3 -0.264 3.637 3.960 -0.099 0.000 0.628 229 G C -1.288 173.822 174.900 0.348 0.000 1.412 229 G CA -0.124 45.093 45.100 0.195 0.000 0.864 229 G HN 0.555 nan 8.290 nan 0.000 0.544 230 W N 1.661 123.031 121.300 0.118 0.000 3.405 230 W HA 0.542 5.143 4.660 -0.099 0.000 0.329 230 W C -1.348 175.217 176.519 0.077 0.000 1.142 230 W CA -0.833 56.594 57.345 0.138 0.000 1.235 230 W CB 1.995 31.633 29.460 0.296 0.000 1.341 230 W HN 0.717 nan 8.180 nan 0.000 0.481 231 N N 6.024 124.293 118.700 -0.718 0.000 2.558 231 N HA 0.154 4.835 4.740 -0.099 0.000 0.242 231 N C 0.984 176.007 175.510 -0.812 0.000 0.979 231 N CA -0.368 52.350 53.050 -0.553 0.000 0.931 231 N CB 0.981 39.256 38.487 -0.353 0.000 1.122 231 N HN 0.556 nan 8.380 nan 0.000 0.508 232 M N 1.272 120.590 119.600 -0.471 0.000 2.632 232 M HA 0.080 4.501 4.480 -0.099 0.000 0.256 232 M C 0.205 176.391 176.300 -0.190 0.000 1.080 232 M CA 1.191 56.350 55.300 -0.235 0.000 1.084 232 M CB -0.014 32.603 32.600 0.029 0.000 1.439 232 M HN 0.147 nan 8.290 nan 0.000 0.509 233 K N 0.389 120.660 120.400 -0.214 0.000 2.358 233 K HA 0.105 4.366 4.320 -0.099 0.000 0.197 233 K C -0.476 176.009 176.600 -0.191 0.000 1.025 233 K CA 0.009 56.205 56.287 -0.153 0.000 1.104 233 K CB 0.380 32.817 32.500 -0.104 0.000 0.855 233 K HN 0.217 nan 8.250 nan 0.000 0.531 234 D N 0.741 120.969 120.400 -0.286 0.000 2.420 234 D HA 0.158 4.739 4.640 -0.099 0.000 0.255 234 D C -2.293 173.799 176.300 -0.348 0.000 1.185 234 D CA -2.302 51.523 54.000 -0.291 0.000 0.904 234 D CB 1.570 42.207 40.800 -0.271 0.000 1.102 234 D HN -0.178 nan 8.370 nan 0.000 0.534 235 P HA 0.046 nan 4.420 nan 0.000 0.245 235 P C 1.117 178.304 177.300 -0.188 0.000 1.212 235 P CA 0.311 63.226 63.100 -0.309 0.000 0.774 235 P CB 0.430 31.872 31.700 -0.429 0.000 0.999 236 T N 0.720 115.176 114.554 -0.163 0.000 2.684 236 T HA -0.099 4.191 4.350 -0.099 0.000 0.267 236 T C -0.652 174.045 174.700 -0.005 0.000 1.036 236 T CA 1.991 64.073 62.100 -0.029 0.000 1.148 236 T CB -1.891 66.976 68.868 -0.002 0.000 0.863 236 T HN 0.255 nan 8.240 nan 0.000 0.436 237 P HA -0.010 nan 4.420 nan 0.000 0.218 237 P C 1.563 178.917 177.300 0.090 0.000 1.148 237 P CA 0.535 63.652 63.100 0.028 0.000 0.822 237 P CB -0.202 31.506 31.700 0.013 0.000 0.784 238 V N 0.197 120.171 119.914 0.099 0.000 2.307 238 V HA -0.220 3.841 4.120 -0.099 0.000 0.245 238 V C 2.491 178.646 176.094 0.103 0.000 1.045 238 V CA 2.179 64.563 62.300 0.140 0.000 1.024 238 V CB -1.755 30.168 31.823 0.166 0.000 0.651 238 V HN 0.097 nan 8.190 nan 0.000 0.449 239 A N -0.218 122.654 122.820 0.087 0.000 1.908 239 A HA -0.247 4.014 4.320 -0.099 0.000 0.218 239 A C 2.302 179.931 177.584 0.075 0.000 1.181 239 A CA 2.015 54.107 52.037 0.092 0.000 0.627 239 A CB -0.445 18.625 19.000 0.116 0.000 0.818 239 A HN 0.542 nan 8.150 nan 0.000 0.445 240 K N -0.931 119.510 120.400 0.067 0.000 2.057 240 K HA -0.100 4.161 4.320 -0.099 0.000 0.207 240 K C 2.116 178.756 176.600 0.065 0.000 1.049 240 K CA 1.743 58.065 56.287 0.058 0.000 0.931 240 K CB -0.422 32.106 32.500 0.048 0.000 0.714 240 K HN 0.498 nan 8.250 nan 0.000 0.440 241 T N 1.187 115.787 114.554 0.077 0.000 2.720 241 T HA -0.120 4.171 4.350 -0.099 0.000 0.268 241 T C 2.037 176.782 174.700 0.074 0.000 1.037 241 T CA 1.282 63.430 62.100 0.080 0.000 1.144 241 T CB -0.249 68.676 68.868 0.094 0.000 0.864 241 T HN -0.053 nan 8.240 nan 0.000 0.444 242 V N 0.998 120.956 119.914 0.075 0.000 2.332 242 V HA -0.225 3.836 4.120 -0.099 0.000 0.248 242 V C 2.851 178.987 176.094 0.070 0.000 1.055 242 V CA 1.448 63.791 62.300 0.072 0.000 1.038 242 V CB -0.869 31.000 31.823 0.077 0.000 0.651 242 V HN 0.610 nan 8.190 nan 0.000 0.450 243 C N 0.160 119.500 119.300 0.068 0.000 2.425 243 C HA -0.070 4.331 4.460 -0.099 0.000 0.277 243 C C 3.101 178.142 174.990 0.085 0.000 1.280 243 C CA 0.604 59.663 59.018 0.068 0.000 1.744 243 C CB -1.405 26.370 27.740 0.058 0.000 1.989 243 C HN 0.641 nan 8.230 nan 0.000 0.491 244 A N 0.397 123.269 122.820 0.087 0.000 1.917 244 A HA -0.175 4.085 4.320 -0.099 0.000 0.219 244 A C 2.110 179.764 177.584 0.117 0.000 1.182 244 A CA 1.665 53.768 52.037 0.110 0.000 0.633 244 A CB -0.650 18.405 19.000 0.092 0.000 0.819 244 A HN 0.628 nan 8.150 nan 0.000 0.448 245 L N -0.895 120.381 121.223 0.089 0.000 2.141 245 L HA -0.091 4.190 4.340 -0.099 0.000 0.209 245 L C 2.282 179.194 176.870 0.070 0.000 1.094 245 L CA 0.693 55.579 54.840 0.076 0.000 0.763 245 L CB -0.314 41.782 42.059 0.062 0.000 0.908 245 L HN 0.369 nan 8.230 nan 0.000 0.437 246 L N -0.843 120.423 121.223 0.071 0.000 2.376 246 L HA -0.042 4.238 4.340 -0.099 0.000 0.219 246 L C 1.709 178.616 176.870 0.062 0.000 1.133 246 L CA -0.009 54.866 54.840 0.059 0.000 0.816 246 L CB -0.359 41.732 42.059 0.054 0.000 0.933 246 L HN 0.318 nan 8.230 nan 0.000 0.449 247 S N -0.486 115.271 115.700 0.095 0.000 2.671 247 S HA 0.089 4.500 4.470 -0.099 0.000 0.272 247 S C 0.882 175.508 174.600 0.043 0.000 1.174 247 S CA -0.670 57.601 58.200 0.118 0.000 1.004 247 S CB 0.704 64.061 63.200 0.262 0.000 1.077 247 S HN 0.269 nan 8.310 nan 0.000 0.553 248 E N -0.796 119.358 120.200 -0.076 0.000 2.419 248 E HA 0.065 4.355 4.350 -0.099 0.000 0.190 248 E C -0.110 176.250 176.600 -0.401 0.000 1.040 248 E CA -0.032 56.214 56.400 -0.256 0.000 0.900 248 E CB -0.356 29.119 29.700 -0.376 0.000 1.054 248 E HN 0.826 nan 8.360 nan 0.000 0.462 249 W N 0.361 121.671 121.300 0.017 0.000 3.290 249 W HA 0.175 4.779 4.660 -0.093 0.000 0.287 249 W C 0.410 176.941 176.519 0.019 0.000 1.288 249 W CA -0.285 57.070 57.345 0.017 0.000 1.725 249 W CB 0.613 30.083 29.460 0.018 0.000 1.103 249 W HN -0.038 nan 8.180 nan 0.000 0.670 250 L N 2.252 123.565 121.223 0.149 0.000 2.892 250 L HA 0.255 4.536 4.340 -0.099 0.000 0.251 250 L C -1.466 175.427 176.870 0.039 0.000 1.339 250 L CA -1.621 53.278 54.840 0.098 0.000 0.900 250 L CB -0.146 41.971 42.059 0.098 0.000 1.246 250 L HN -0.147 nan 8.230 nan 0.000 0.524 251 P HA -0.003 nan 4.420 nan 0.000 0.229 251 P C 0.853 178.149 177.300 -0.007 0.000 1.160 251 P CA 0.572 63.657 63.100 -0.025 0.000 0.777 251 P CB 0.748 32.407 31.700 -0.070 0.000 0.814 252 A N -0.830 121.995 122.820 0.008 0.000 2.535 252 A HA 0.322 4.583 4.320 -0.099 0.000 0.273 252 A C 0.403 177.997 177.584 0.017 0.000 1.267 252 A CA 0.055 52.098 52.037 0.010 0.000 0.940 252 A CB -0.321 18.686 19.000 0.012 0.000 1.101 252 A HN 0.041 nan 8.150 nan 0.000 0.521 253 T N 1.474 116.041 114.554 0.022 0.000 2.770 253 T HA 0.618 4.909 4.350 -0.099 0.000 0.283 253 T C -0.473 174.239 174.700 0.020 0.000 0.988 253 T CA -0.093 62.020 62.100 0.023 0.000 0.957 253 T CB 1.362 70.250 68.868 0.033 0.000 0.930 253 T HN 0.264 nan 8.240 nan 0.000 0.443 254 T N 0.253 114.815 114.554 0.013 0.000 2.802 254 T HA 0.587 4.878 4.350 -0.099 0.000 0.311 254 T C 0.958 175.659 174.700 0.002 0.000 1.405 254 T CA -0.234 61.874 62.100 0.014 0.000 1.016 254 T CB 1.465 70.342 68.868 0.015 0.000 1.352 254 T HN 0.847 nan 8.240 nan 0.000 0.498 255 G N 0.751 109.554 108.800 0.005 0.000 2.187 255 G HA2 -0.234 3.667 3.960 -0.099 0.000 0.261 255 G HA3 -0.234 3.667 3.960 -0.099 0.000 0.261 255 G C 0.230 175.115 174.900 -0.026 0.000 1.000 255 G CA 0.781 45.873 45.100 -0.014 0.000 0.718 255 G HN 0.870 nan 8.290 nan 0.000 0.519 256 S N -1.381 114.306 115.700 -0.021 0.000 2.759 256 S HA 0.864 5.275 4.470 -0.099 0.000 0.310 256 S C -0.174 174.387 174.600 -0.065 0.000 1.123 256 S CA -0.699 57.486 58.200 -0.026 0.000 0.959 256 S CB 1.064 64.262 63.200 -0.002 0.000 1.172 256 S HN 0.471 nan 8.310 nan 0.000 0.539 257 I N 2.170 122.687 120.570 -0.088 0.000 2.499 257 I HA 0.432 4.542 4.170 -0.099 0.000 0.288 257 I C -0.994 174.962 176.117 -0.268 0.000 1.048 257 I CA -0.429 60.729 61.300 -0.237 0.000 1.062 257 I CB 1.733 39.519 38.000 -0.357 0.000 1.238 257 I HN 0.399 nan 8.210 nan 0.000 0.426 258 I N 6.223 126.640 120.570 -0.254 0.000 2.339 258 I HA 0.232 4.342 4.170 -0.099 0.000 0.290 258 I C -0.773 175.211 176.117 -0.221 0.000 0.994 258 I CA -0.606 60.617 61.300 -0.127 0.000 1.191 258 I CB 0.967 38.956 38.000 -0.018 0.000 1.343 258 I HN 0.438 nan 8.210 nan 0.000 0.458 259 Y N 4.499 124.822 120.300 0.040 0.000 2.556 259 Y HA 0.374 4.865 4.550 -0.098 0.000 0.352 259 Y C 0.907 176.847 175.900 0.067 0.000 1.006 259 Y CA -0.510 57.617 58.100 0.044 0.000 1.277 259 Y CB 0.883 39.360 38.460 0.027 0.000 1.136 259 Y HN 0.644 nan 8.280 nan 0.000 0.523 260 A N 3.162 126.074 122.820 0.154 0.000 3.094 260 A HA 0.273 4.534 4.320 -0.099 0.000 0.288 260 A C 0.231 177.926 177.584 0.185 0.000 1.519 260 A CA -0.353 51.804 52.037 0.199 0.000 1.227 260 A CB -0.581 18.534 19.000 0.191 0.000 1.175 260 A HN 0.760 nan 8.150 nan 0.000 0.568 261 D N -0.314 120.165 120.400 0.131 0.000 2.594 261 D HA 0.199 4.780 4.640 -0.099 0.000 0.256 261 D C 0.865 177.209 176.300 0.074 0.000 1.393 261 D CA 0.527 54.432 54.000 -0.157 0.000 0.797 261 D CB -0.497 40.382 40.800 0.133 0.000 1.110 261 D HN 0.963 nan 8.370 nan 0.000 0.495 262 G N 0.332 109.325 108.800 0.322 0.000 2.162 262 G HA2 -0.131 3.770 3.960 -0.099 0.000 0.260 262 G HA3 -0.131 3.770 3.960 -0.099 0.000 0.260 262 G C 1.284 176.268 174.900 0.140 0.000 0.976 262 G CA 0.646 45.950 45.100 0.341 0.000 0.655 262 G HN 1.440 nan 8.290 nan 0.000 0.533 263 G N -0.898 107.946 108.800 0.073 0.000 2.162 263 G HA2 0.072 3.972 3.960 -0.099 0.000 0.260 263 G HA3 0.072 3.972 3.960 -0.099 0.000 0.260 263 G C 1.739 176.554 174.900 -0.141 0.000 0.976 263 G CA 1.362 46.449 45.100 -0.021 0.000 0.655 263 G HN 2.109 nan 8.290 nan 0.000 0.533 264 A N 0.815 123.492 122.820 -0.239 0.000 1.917 264 A HA 0.058 4.319 4.320 -0.099 0.000 0.219 264 A C 2.724 179.991 177.584 -0.528 0.000 1.182 264 A CA 2.854 54.565 52.037 -0.543 0.000 0.633 264 A CB -0.871 17.363 19.000 -1.276 0.000 0.819 264 A HN 1.862 nan 8.150 nan 0.000 0.448 265 S N -0.483 114.953 115.700 -0.440 0.000 2.507 265 S HA -0.100 4.311 4.470 -0.099 0.000 0.235 265 S C 1.513 175.923 174.600 -0.318 0.000 0.988 265 S CA 1.675 59.644 58.200 -0.386 0.000 0.944 265 S CB -1.056 61.926 63.200 -0.362 0.000 0.762 265 S HN 0.848 nan 8.310 nan 0.000 0.526 266 T N -1.738 112.656 114.554 -0.268 0.000 3.086 266 T HA 0.273 4.563 4.350 -0.099 0.000 0.250 266 T C 0.234 174.834 174.700 -0.168 0.000 1.074 266 T CA -0.432 61.547 62.100 -0.202 0.000 0.988 266 T CB -0.053 68.722 68.868 -0.156 0.000 0.988 266 T HN 0.270 nan 8.240 nan 0.000 0.530 267 Q N 0.594 120.277 119.800 -0.195 0.000 2.323 267 Q HA 0.442 4.722 4.340 -0.099 0.000 0.271 267 Q C 0.229 176.126 176.000 -0.171 0.000 1.048 267 Q CA -0.664 55.043 55.803 -0.161 0.000 0.792 267 Q CB 2.454 31.101 28.738 -0.152 0.000 1.280 267 Q HN 0.156 nan 8.270 nan 0.000 0.441 268 L N 2.321 123.466 121.223 -0.130 0.000 2.072 268 L HA 0.149 4.430 4.340 -0.099 0.000 0.205 268 L C 0.029 176.831 176.870 -0.114 0.000 1.079 268 L CA 1.724 56.492 54.840 -0.119 0.000 0.752 268 L CB 0.194 42.200 42.059 -0.089 0.000 0.906 268 L HN 0.609 nan 8.230 nan 0.000 0.436 269 L N 0.000 121.164 121.223 -0.098 0.000 2.949 269 L HA 0.000 4.281 4.340 -0.099 0.000 0.249 269 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 269 L CB 0.000 42.023 42.059 -0.059 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502