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 1tzk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQRFPRYP LTFGPTPIQP LARLSKHLGG KVHLYAKRED CNSGLAFGGN DATA SEQUENCE KTRKLEYLIP EALAQGCDTL VSIGGIQSNQ TRQVAAVAAH LGMKCVLVQE DATA SEQUENCE NWVNYSDAVY DRVGNIQMSR ILGADVRLVX XXXXXXXXRS WEDALESVRA DATA SEQUENCE AGGKPYAIPA GCSDHPLGGL GFVGFAEEVR AQEAELGFKF DYVVVCSVTG DATA SEQUENCE STQAGMVVGF AADGRADRVI GVDASAKPAQ TREQITRIAR QTAEKVGLER DATA SEQUENCE DIMRADVVLD ERFAGPEYGL PNEGTLEAIR LCARTEGMLT DPVYEGKSMH DATA SEQUENCE GMIEMVRNGE FPEGSRVLYA HLGGVPALNG YSFIFRDG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 N N 0.596 119.340 118.700 0.073 0.000 2.629 2 N HA 0.411 5.151 4.740 -0.000 0.000 0.277 2 N C -1.224 174.394 175.510 0.180 0.000 1.188 2 N CA -0.596 52.507 53.050 0.087 0.000 0.835 2 N CB 1.778 40.297 38.487 0.054 0.000 1.420 2 N HN 0.839 nan 8.380 nan 0.000 0.542 3 L N 2.968 124.292 121.223 0.167 0.000 2.202 3 L HA 0.287 4.627 4.340 -0.000 0.000 0.205 3 L C 1.583 178.664 176.870 0.353 0.000 1.083 3 L CA 1.601 56.598 54.840 0.262 0.000 0.790 3 L CB -0.287 41.827 42.059 0.092 0.000 0.942 3 L HN 0.585 nan 8.230 nan 0.000 0.452 4 Q N 0.427 120.341 119.800 0.190 0.000 2.325 4 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 4 Q C 2.400 178.457 176.000 0.095 0.000 0.988 4 Q CA 2.292 58.178 55.803 0.139 0.000 0.887 4 Q CB -0.807 27.971 28.738 0.066 0.000 0.915 4 Q HN 0.620 nan 8.270 nan 0.000 0.440 5 R N 0.164 120.677 120.500 0.022 0.000 2.120 5 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 5 R C 0.510 176.657 176.300 -0.254 0.000 1.123 5 R CA 1.366 57.340 56.100 -0.210 0.000 0.975 5 R CB -1.202 28.825 30.300 -0.454 0.000 0.866 5 R HN 0.238 nan 8.270 nan 0.000 0.446 6 F N 1.932 121.958 119.950 0.126 0.000 2.410 6 F HA 0.410 4.937 4.527 -0.000 0.000 0.348 6 F C -1.621 174.283 175.800 0.173 0.000 1.106 6 F CA -3.205 54.904 58.000 0.181 0.000 1.163 6 F CB 1.262 40.425 39.000 0.270 0.000 1.129 6 F HN 0.066 nan 8.300 nan 0.000 0.516 7 P HA 0.155 nan 4.420 nan 0.000 0.272 7 P C -0.987 176.252 177.300 -0.101 0.000 1.223 7 P CA -0.545 62.592 63.100 0.061 0.000 0.784 7 P CB 1.313 33.043 31.700 0.050 0.000 0.923 8 R N 2.291 122.644 120.500 -0.246 0.000 2.476 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.305 8 R C -1.441 174.723 176.300 -0.227 0.000 0.965 8 R CA -0.794 55.008 56.100 -0.497 0.000 0.867 8 R CB 0.786 30.675 30.300 -0.684 0.000 1.176 8 R HN 0.437 nan 8.270 nan 0.000 0.447 9 Y N 6.921 127.074 120.300 -0.245 0.000 2.365 9 Y HA 0.310 4.860 4.550 -0.000 0.000 0.340 9 Y C -1.942 173.878 175.900 -0.133 0.000 1.016 9 Y CA -2.283 55.731 58.100 -0.143 0.000 1.196 9 Y CB 1.076 39.473 38.460 -0.106 0.000 1.167 9 Y HN 0.469 nan 8.280 nan 0.000 0.509 10 P HA 0.003 nan 4.420 nan 0.000 0.264 10 P C -0.301 177.015 177.300 0.027 0.000 1.229 10 P CA 0.681 63.707 63.100 -0.124 0.000 0.780 10 P CB 0.761 32.343 31.700 -0.197 0.000 0.808 11 L N 2.514 123.733 121.223 -0.006 0.000 3.086 11 L HA 0.168 4.508 4.340 -0.000 0.000 0.274 11 L C 1.236 177.983 176.870 -0.206 0.000 1.184 11 L CA 0.090 54.894 54.840 -0.060 0.000 1.002 11 L CB 0.532 42.579 42.059 -0.020 0.000 1.383 11 L HN 0.376 nan 8.230 nan 0.000 0.582 12 T N -4.796 109.641 114.554 -0.195 0.000 2.926 12 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 12 T C 0.503 175.054 174.700 -0.249 0.000 1.054 12 T CA -0.493 61.435 62.100 -0.287 0.000 1.015 12 T CB 1.239 70.023 68.868 -0.140 0.000 1.167 12 T HN -0.125 nan 8.240 nan 0.000 0.526 13 F N 1.161 121.095 119.950 -0.026 0.000 2.502 13 F HA 0.446 4.973 4.527 -0.000 0.000 0.298 13 F C 1.948 177.733 175.800 -0.025 0.000 1.111 13 F CA 0.843 58.828 58.000 -0.025 0.000 1.445 13 F CB -0.664 38.326 39.000 -0.017 0.000 1.081 13 F HN 1.226 nan 8.300 nan 0.000 0.558 14 G N -0.826 108.044 108.800 0.116 0.000 2.278 14 G HA2 0.051 4.011 3.960 -0.000 0.000 0.265 14 G HA3 0.051 4.011 3.960 -0.000 0.000 0.265 14 G C -2.824 172.105 174.900 0.048 0.000 1.329 14 G CA -1.039 44.097 45.100 0.060 0.000 1.017 14 G HN -0.138 nan 8.290 nan 0.000 0.472 15 P HA 0.296 nan 4.420 nan 0.000 0.265 15 P C 0.450 177.773 177.300 0.038 0.000 1.193 15 P CA 0.745 63.851 63.100 0.010 0.000 0.765 15 P CB 0.393 32.086 31.700 -0.012 0.000 0.823 16 T N 1.161 115.738 114.554 0.038 0.000 2.869 16 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 16 T C -2.110 172.624 174.700 0.056 0.000 0.987 16 T CA -2.009 60.134 62.100 0.071 0.000 1.109 16 T CB 0.296 69.227 68.868 0.105 0.000 0.932 16 T HN 0.295 nan 8.240 nan 0.000 0.518 17 P HA 0.312 nan 4.420 nan 0.000 0.272 17 P C -0.637 176.717 177.300 0.089 0.000 1.223 17 P CA -0.449 62.692 63.100 0.069 0.000 0.784 17 P CB 0.743 32.485 31.700 0.069 0.000 0.923 18 I N 2.224 122.856 120.570 0.104 0.000 2.378 18 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 18 I C 0.479 176.723 176.117 0.211 0.000 0.992 18 I CA -0.510 60.879 61.300 0.149 0.000 1.154 18 I CB 1.459 39.552 38.000 0.154 0.000 1.315 18 I HN 0.260 nan 8.210 nan 0.000 0.448 19 Q N 7.076 127.011 119.800 0.225 0.000 2.377 19 Q HA 0.502 4.842 4.340 -0.000 0.000 0.271 19 Q C -2.594 173.530 176.000 0.207 0.000 1.077 19 Q CA -2.000 53.922 55.803 0.198 0.000 0.820 19 Q CB 2.262 31.073 28.738 0.122 0.000 1.347 19 Q HN 0.298 nan 8.270 nan 0.000 0.444 20 P HA 0.148 nan 4.420 nan 0.000 0.278 20 P C -0.783 176.453 177.300 -0.107 0.000 1.238 20 P CA -0.153 62.868 63.100 -0.132 0.000 0.794 20 P CB 0.610 32.249 31.700 -0.101 0.000 0.955 21 L N 1.636 122.751 121.223 -0.179 0.000 2.825 21 L HA 0.329 4.669 4.340 -0.000 0.000 0.236 21 L C 1.494 178.299 176.870 -0.109 0.000 1.301 21 L CA -0.357 54.423 54.840 -0.100 0.000 0.977 21 L CB 0.092 42.103 42.059 -0.080 0.000 1.300 21 L HN 0.402 nan 8.230 nan 0.000 0.486 22 A N 0.778 123.539 122.820 -0.097 0.000 1.883 22 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 22 A C 2.387 179.951 177.584 -0.035 0.000 1.186 22 A CA 1.428 53.425 52.037 -0.066 0.000 0.624 22 A CB -0.161 18.811 19.000 -0.046 0.000 0.822 22 A HN 0.558 nan 8.150 nan 0.000 0.444 23 R N -1.230 119.253 120.500 -0.028 0.000 2.070 23 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 23 R C 2.167 178.470 176.300 0.005 0.000 1.137 23 R CA 1.467 57.561 56.100 -0.009 0.000 0.945 23 R CB -0.787 29.501 30.300 -0.020 0.000 0.845 23 R HN 0.485 nan 8.270 nan 0.000 0.430 24 L N 1.165 122.371 121.223 -0.028 0.000 2.046 24 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 24 L C 2.097 178.978 176.870 0.018 0.000 1.077 24 L CA 1.808 56.635 54.840 -0.021 0.000 0.747 24 L CB -0.552 41.465 42.059 -0.070 0.000 0.896 24 L HN 0.013 nan 8.230 nan 0.000 0.432 25 S N -0.327 115.359 115.700 -0.022 0.000 2.359 25 S HA -0.277 4.193 4.470 -0.000 0.000 0.224 25 S C 1.963 176.553 174.600 -0.018 0.000 1.035 25 S CA 1.815 59.994 58.200 -0.035 0.000 1.018 25 S CB -0.407 62.750 63.200 -0.071 0.000 0.876 25 S HN 0.506 nan 8.310 nan 0.000 0.448 26 K N 0.457 120.855 120.400 -0.003 0.000 2.057 26 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 26 K C 2.113 178.723 176.600 0.017 0.000 1.049 26 K CA 1.745 58.032 56.287 -0.000 0.000 0.931 26 K CB -0.280 32.225 32.500 0.008 0.000 0.714 26 K HN 0.458 nan 8.250 nan 0.000 0.440 27 H N 0.307 119.355 119.070 -0.037 0.000 2.387 27 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 27 H C 1.546 176.857 175.328 -0.028 0.000 1.099 27 H CA 1.925 57.955 56.048 -0.030 0.000 1.315 27 H CB 0.037 29.779 29.762 -0.033 0.000 1.380 27 H HN 0.181 nan 8.280 nan 0.000 0.513 28 L N -1.307 119.948 121.223 0.054 0.000 2.591 28 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 28 L C 1.568 178.417 176.870 -0.036 0.000 1.133 28 L CA 0.669 55.516 54.840 0.011 0.000 0.880 28 L CB 0.439 42.530 42.059 0.054 0.000 1.033 28 L HN 0.683 nan 8.230 nan 0.000 0.450 29 G N -1.768 107.000 108.800 -0.054 0.000 2.485 29 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.181 29 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.181 29 G C 0.904 175.768 174.900 -0.061 0.000 0.999 29 G CA -0.250 44.816 45.100 -0.056 0.000 0.721 29 G HN 0.315 nan 8.290 nan 0.000 0.486 30 G N 0.230 108.986 108.800 -0.074 0.000 2.175 30 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.265 30 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.265 30 G C 1.089 175.886 174.900 -0.172 0.000 0.979 30 G CA 1.772 46.809 45.100 -0.105 0.000 0.663 30 G HN 0.815 nan 8.290 nan 0.000 0.533 31 K N -1.005 119.309 120.400 -0.143 0.000 2.262 31 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 31 K C 0.691 177.163 176.600 -0.213 0.000 1.049 31 K CA 0.887 57.091 56.287 -0.138 0.000 0.979 31 K CB 0.642 33.111 32.500 -0.052 0.000 0.773 31 K HN 0.299 nan 8.250 nan 0.000 0.474 32 V N 2.467 122.248 119.914 -0.221 0.000 2.540 32 V HA 0.147 4.267 4.120 -0.000 0.000 0.302 32 V C -0.612 175.314 176.094 -0.280 0.000 1.035 32 V CA -0.967 61.212 62.300 -0.201 0.000 0.873 32 V CB 1.512 33.298 31.823 -0.062 0.000 0.992 32 V HN 0.223 nan 8.190 nan 0.000 0.428 33 H N 5.580 124.660 119.070 0.016 0.000 2.705 33 H HA 0.456 5.012 4.556 -0.000 0.000 0.291 33 H C -0.544 174.824 175.328 0.066 0.000 1.085 33 H CA -0.148 55.911 56.048 0.019 0.000 1.357 33 H CB 1.094 30.927 29.762 0.117 0.000 1.419 33 H HN 0.416 nan 8.280 nan 0.000 0.462 34 L N 4.337 125.557 121.223 -0.005 0.000 2.309 34 L HA 0.373 4.713 4.340 -0.000 0.000 0.282 34 L C -0.633 176.162 176.870 -0.127 0.000 1.036 34 L CA -0.712 54.145 54.840 0.027 0.000 0.806 34 L CB 0.670 42.716 42.059 -0.022 0.000 1.220 34 L HN 0.449 nan 8.230 nan 0.000 0.429 35 Y N 0.864 121.234 120.300 0.117 0.000 2.634 35 Y HA 0.792 5.342 4.550 -0.000 0.000 0.340 35 Y C -0.082 175.887 175.900 0.114 0.000 1.058 35 Y CA -1.094 57.083 58.100 0.129 0.000 1.081 35 Y CB 2.151 40.716 38.460 0.174 0.000 1.295 35 Y HN 0.541 nan 8.280 nan 0.000 0.487 36 A N 1.462 124.458 122.820 0.292 0.000 2.427 36 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 36 A C -1.439 176.283 177.584 0.230 0.000 1.036 36 A CA -0.937 51.278 52.037 0.297 0.000 0.701 36 A CB 1.390 20.571 19.000 0.301 0.000 1.250 36 A HN 0.652 nan 8.150 nan 0.000 0.412 37 K N 2.148 122.678 120.400 0.215 0.000 2.263 37 K HA 0.358 4.678 4.320 -0.000 0.000 0.272 37 K C -0.459 176.280 176.600 0.231 0.000 1.033 37 K CA -0.672 55.724 56.287 0.182 0.000 0.884 37 K CB 0.561 33.170 32.500 0.182 0.000 1.107 37 K HN 0.593 nan 8.250 nan 0.000 0.460 38 R N 4.016 124.620 120.500 0.174 0.000 3.268 38 R HA 0.033 4.373 4.340 -0.000 0.000 0.217 38 R C 0.110 176.490 176.300 0.134 0.000 1.568 38 R CA -0.108 56.071 56.100 0.132 0.000 1.322 38 R CB 0.176 30.522 30.300 0.076 0.000 1.280 38 R HN 0.698 nan 8.270 nan 0.000 0.667 39 E N 1.236 121.550 120.200 0.189 0.000 2.204 39 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 39 E C 1.077 177.749 176.600 0.120 0.000 0.989 39 E CA 0.960 57.476 56.400 0.193 0.000 0.824 39 E CB 0.176 30.042 29.700 0.276 0.000 0.756 39 E HN 0.531 nan 8.360 nan 0.000 0.477 40 D N -0.370 120.059 120.400 0.049 0.000 2.351 40 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 40 D C 0.774 177.085 176.300 0.018 0.000 0.968 40 D CA 0.388 54.371 54.000 -0.027 0.000 0.899 40 D CB -0.364 40.225 40.800 -0.353 0.000 0.907 40 D HN 0.068 nan 8.370 nan 0.000 0.514 41 C N 1.773 121.107 119.300 0.055 0.000 2.849 41 C HA 0.210 4.670 4.460 -0.000 0.000 0.271 41 C C 1.555 176.661 174.990 0.193 0.000 1.519 41 C CA -0.648 58.447 59.018 0.129 0.000 1.783 41 C CB -1.227 26.576 27.740 0.105 0.000 2.869 41 C HN 0.369 nan 8.230 nan 0.000 0.527 42 N N 0.561 119.330 118.700 0.115 0.000 2.461 42 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 42 N C 0.138 175.520 175.510 -0.214 0.000 1.134 42 N CA 0.588 53.672 53.050 0.057 0.000 0.878 42 N CB 0.214 38.718 38.487 0.029 0.000 0.972 42 N HN 0.428 nan 8.380 nan 0.000 0.456 43 S N -2.465 113.052 115.700 -0.305 0.000 2.547 43 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 43 S C 0.310 174.594 174.600 -0.526 0.000 1.150 43 S CA -0.380 57.352 58.200 -0.780 0.000 0.850 43 S CB 1.020 63.972 63.200 -0.414 0.000 1.118 43 S HN 0.154 nan 8.310 nan 0.000 0.461 44 G N 1.404 109.823 108.800 -0.636 0.000 2.985 44 G HA2 0.227 4.187 3.960 -0.000 0.000 0.209 44 G HA3 0.227 4.187 3.960 -0.000 0.000 0.209 44 G C 0.124 174.919 174.900 -0.175 0.000 1.165 44 G CA -0.021 45.026 45.100 -0.088 0.000 0.776 44 G HN 0.597 nan 8.290 nan 0.000 0.541 45 L N 1.450 122.529 121.223 -0.239 0.000 2.328 45 L HA 0.429 4.769 4.340 -0.000 0.000 0.280 45 L C 1.115 177.896 176.870 -0.148 0.000 1.111 45 L CA -0.365 54.362 54.840 -0.188 0.000 0.909 45 L CB 0.591 42.532 42.059 -0.197 0.000 1.277 45 L HN 0.181 nan 8.230 nan 0.000 0.433 46 A N 3.244 125.934 122.820 -0.216 0.000 2.596 46 A HA -0.263 4.057 4.320 -0.000 0.000 0.300 46 A C 0.800 178.320 177.584 -0.107 0.000 1.495 46 A CA 1.185 53.055 52.037 -0.277 0.000 0.769 46 A CB -1.889 17.062 19.000 -0.081 0.000 1.047 46 A HN 0.874 nan 8.150 nan 0.000 0.436 47 F N -4.227 115.725 119.950 0.003 0.000 2.590 47 F HA -0.183 4.344 4.527 -0.000 0.000 0.471 47 F C 2.107 177.905 175.800 -0.004 0.000 0.551 47 F CA 1.561 59.568 58.000 0.011 0.000 1.228 47 F CB -1.783 37.230 39.000 0.022 0.000 1.862 47 F HN 2.236 nan 8.300 nan 0.000 0.271 48 G N -0.092 108.777 108.800 0.115 0.000 2.594 48 G HA2 0.306 4.266 3.960 -0.000 0.000 0.297 48 G HA3 0.306 4.266 3.960 -0.000 0.000 0.297 48 G C 1.174 176.130 174.900 0.092 0.000 1.273 48 G CA 1.319 46.452 45.100 0.055 0.000 0.974 48 G HN 2.279 nan 8.290 nan 0.000 0.552 49 G N -2.001 106.847 108.800 0.080 0.000 2.343 49 G HA2 0.391 4.351 3.960 -0.000 0.000 0.465 49 G HA3 0.391 4.351 3.960 -0.000 0.000 0.465 49 G C 0.662 175.636 174.900 0.123 0.000 1.282 49 G CA 0.723 45.883 45.100 0.101 0.000 0.996 49 G HN 2.139 nan 8.290 nan 0.000 0.521 50 N N 0.185 118.978 118.700 0.154 0.000 2.137 50 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 50 N C 1.632 177.295 175.510 0.255 0.000 1.017 50 N CA 2.049 55.270 53.050 0.285 0.000 0.859 50 N CB -0.284 38.273 38.487 0.116 0.000 1.002 50 N HN 0.483 nan 8.380 nan 0.000 0.428 51 K N 0.215 120.683 120.400 0.114 0.000 2.147 51 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 51 K C 1.926 178.578 176.600 0.088 0.000 1.049 51 K CA 1.125 57.465 56.287 0.087 0.000 0.936 51 K CB -0.887 31.637 32.500 0.039 0.000 0.722 51 K HN 0.347 nan 8.250 nan 0.000 0.446 52 T N 0.956 115.553 114.554 0.071 0.000 2.867 52 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 52 T C 1.920 176.642 174.700 0.036 0.000 1.057 52 T CA 0.948 63.068 62.100 0.033 0.000 1.136 52 T CB 0.013 68.879 68.868 -0.003 0.000 0.874 52 T HN 0.277 nan 8.240 nan 0.000 0.466 53 R N 1.097 121.632 120.500 0.058 0.000 2.092 53 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 53 R C 2.205 178.542 176.300 0.062 0.000 1.119 53 R CA 1.224 57.321 56.100 -0.005 0.000 0.970 53 R CB -0.002 30.186 30.300 -0.187 0.000 0.864 53 R HN 0.309 nan 8.270 nan 0.000 0.440 54 K N 0.448 120.929 120.400 0.136 0.000 2.026 54 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 54 K C 2.131 178.809 176.600 0.130 0.000 1.048 54 K CA 1.435 57.817 56.287 0.159 0.000 0.929 54 K CB -0.227 32.367 32.500 0.157 0.000 0.713 54 K HN 0.189 nan 8.250 nan 0.000 0.439 55 L N 1.449 122.720 121.223 0.080 0.000 2.189 55 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 55 L C 2.192 179.082 176.870 0.033 0.000 1.097 55 L CA 1.219 56.085 54.840 0.043 0.000 0.764 55 L CB -0.490 41.580 42.059 0.019 0.000 0.900 55 L HN 0.280 nan 8.230 nan 0.000 0.436 56 E N -0.596 119.628 120.200 0.041 0.000 2.118 56 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 56 E C 1.886 178.423 176.600 -0.104 0.000 0.992 56 E CA 1.451 57.835 56.400 -0.026 0.000 0.804 56 E CB -0.139 29.502 29.700 -0.098 0.000 0.741 56 E HN 0.550 nan 8.360 nan 0.000 0.458 57 Y N -0.318 119.997 120.300 0.024 0.000 2.544 57 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 57 Y C 1.768 177.693 175.900 0.041 0.000 1.141 57 Y CA 0.271 58.394 58.100 0.038 0.000 1.299 57 Y CB 0.283 38.746 38.460 0.005 0.000 1.030 57 Y HN -0.000 nan 8.280 nan 0.000 0.543 58 L N -1.228 120.059 121.223 0.107 0.000 2.298 58 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 58 L C 2.014 178.811 176.870 -0.122 0.000 1.084 58 L CA 0.630 55.499 54.840 0.048 0.000 0.816 58 L CB -0.506 41.565 42.059 0.019 0.000 0.967 58 L HN 0.121 nan 8.230 nan 0.000 0.460 59 I N 0.559 121.036 120.570 -0.154 0.000 2.194 59 I HA -0.206 3.964 4.170 -0.000 0.000 0.246 59 I C -0.166 175.805 176.117 -0.242 0.000 1.093 59 I CA 1.719 62.844 61.300 -0.291 0.000 1.355 59 I CB -2.253 35.538 38.000 -0.348 0.000 1.046 59 I HN 0.178 nan 8.210 nan 0.000 0.413 60 P HA -0.203 nan 4.420 nan 0.000 0.216 60 P C 1.718 178.994 177.300 -0.039 0.000 1.153 60 P CA 1.522 64.621 63.100 -0.003 0.000 0.858 60 P CB -0.019 31.718 31.700 0.062 0.000 0.789 61 E N -0.479 119.703 120.200 -0.030 0.000 2.110 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 61 E C 1.911 178.435 176.600 -0.127 0.000 0.988 61 E CA 1.125 57.540 56.400 0.025 0.000 0.804 61 E CB -0.502 29.328 29.700 0.216 0.000 0.745 61 E HN 0.063 nan 8.360 nan 0.000 0.458 62 A N 0.870 123.355 122.820 -0.559 0.000 1.902 62 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 62 A C 2.158 179.592 177.584 -0.250 0.000 1.181 62 A CA 1.081 52.693 52.037 -0.708 0.000 0.623 62 A CB -0.544 17.816 19.000 -1.066 0.000 0.818 62 A HN 0.292 nan 8.150 nan 0.000 0.443 63 L N -0.921 120.178 121.223 -0.206 0.000 2.044 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 63 L C 3.110 179.955 176.870 -0.042 0.000 1.075 63 L CA 0.974 55.750 54.840 -0.106 0.000 0.747 63 L CB -0.632 41.376 42.059 -0.085 0.000 0.903 63 L HN 0.414 nan 8.230 nan 0.000 0.435 64 A N -0.377 122.430 122.820 -0.022 0.000 1.940 64 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 64 A C 2.114 179.712 177.584 0.024 0.000 1.176 64 A CA 1.557 53.601 52.037 0.013 0.000 0.631 64 A CB -0.482 18.539 19.000 0.034 0.000 0.814 64 A HN 0.521 nan 8.150 nan 0.000 0.446 65 Q N -1.451 118.369 119.800 0.033 0.000 2.482 65 Q HA 0.205 4.545 4.340 -0.000 0.000 0.209 65 Q C 1.083 177.108 176.000 0.042 0.000 0.961 65 Q CA 0.294 56.134 55.803 0.062 0.000 0.945 65 Q CB -0.109 28.708 28.738 0.132 0.000 1.012 65 Q HN 0.883 nan 8.270 nan 0.000 0.515 66 G N 0.902 109.710 108.800 0.014 0.000 2.203 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 66 G C 0.199 175.106 174.900 0.011 0.000 1.012 66 G CA 0.056 45.160 45.100 0.007 0.000 0.749 66 G HN 0.415 nan 8.290 nan 0.000 0.512 67 C N 0.743 120.054 119.300 0.019 0.000 2.652 67 C HA 0.471 4.931 4.460 -0.000 0.000 0.412 67 C C 1.519 176.511 174.990 0.005 0.000 1.294 67 C CA 0.402 59.444 59.018 0.039 0.000 2.127 67 C CB 1.081 28.884 27.740 0.105 0.000 2.691 67 C HN 0.672 nan 8.230 nan 0.000 0.615 68 D N -0.479 119.928 120.400 0.011 0.000 2.474 68 D HA 0.050 4.689 4.640 -0.000 0.000 0.213 68 D C -0.093 176.206 176.300 -0.002 0.000 1.120 68 D CA 0.223 54.219 54.000 -0.006 0.000 0.836 68 D CB 0.173 40.969 40.800 -0.007 0.000 1.019 68 D HN 0.534 nan 8.370 nan 0.000 0.507 69 T N 0.996 115.561 114.554 0.017 0.000 2.921 69 T HA 0.475 4.824 4.350 -0.000 0.000 0.297 69 T C -0.388 174.345 174.700 0.055 0.000 1.013 69 T CA -0.632 61.480 62.100 0.021 0.000 0.990 69 T CB 2.142 71.014 68.868 0.007 0.000 1.023 69 T HN 0.000 nan 8.240 nan 0.000 0.447 70 L N 2.945 124.203 121.223 0.058 0.000 2.275 70 L HA 0.684 5.024 4.340 -0.000 0.000 0.288 70 L C -0.554 176.370 176.870 0.090 0.000 1.046 70 L CA -0.996 53.909 54.840 0.108 0.000 0.805 70 L CB 1.345 43.461 42.059 0.094 0.000 1.193 70 L HN 0.338 nan 8.230 nan 0.000 0.426 71 V N 2.603 122.576 119.914 0.099 0.000 2.448 71 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 71 V C -0.081 176.178 176.094 0.276 0.000 1.025 71 V CA -0.165 62.183 62.300 0.079 0.000 0.859 71 V CB 1.753 33.504 31.823 -0.120 0.000 0.988 71 V HN 0.868 nan 8.190 nan 0.000 0.431 72 S N 3.873 119.782 115.700 0.348 0.000 2.840 72 S HA 0.873 5.343 4.470 -0.000 0.000 0.307 72 S C -1.325 173.501 174.600 0.376 0.000 1.180 72 S CA -0.519 57.941 58.200 0.433 0.000 0.846 72 S CB 1.786 65.110 63.200 0.207 0.000 1.233 72 S HN 0.728 nan 8.310 nan 0.000 0.548 73 I N -0.437 120.193 120.570 0.099 0.000 2.984 73 I HA 0.708 4.878 4.170 -0.000 0.000 0.303 73 I C -0.790 175.230 176.117 -0.161 0.000 1.381 73 I CA -0.027 61.261 61.300 -0.020 0.000 0.988 73 I CB 1.767 39.698 38.000 -0.115 0.000 1.307 73 I HN 0.923 nan 8.210 nan 0.000 0.460 74 G N 2.913 111.451 108.800 -0.436 0.000 2.349 74 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 74 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 74 G C -0.773 173.348 174.900 -1.299 0.000 1.380 74 G CA -0.193 44.380 45.100 -0.878 0.000 0.811 74 G HN 0.966 nan 8.290 nan 0.000 0.519 75 G N -1.189 106.876 108.800 -1.224 0.000 2.683 75 G HA2 0.430 4.390 3.960 -0.000 0.000 0.260 75 G HA3 0.430 4.390 3.960 -0.000 0.000 0.260 75 G C 1.345 176.082 174.900 -0.272 0.000 1.238 75 G CA -0.189 44.504 45.100 -0.678 0.000 0.934 75 G HN 0.663 nan 8.290 nan 0.000 0.534 76 I N -0.621 119.900 120.570 -0.081 0.000 2.163 76 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 76 I C 1.905 177.928 176.117 -0.156 0.000 1.085 76 I CA 1.198 62.453 61.300 -0.075 0.000 1.347 76 I CB -0.039 37.994 38.000 0.055 0.000 1.044 76 I HN 0.255 nan 8.210 nan 0.000 0.408 77 Q N 1.044 120.753 119.800 -0.152 0.000 2.296 77 Q HA 0.180 4.520 4.340 -0.000 0.000 0.273 77 Q C 0.189 176.214 176.000 0.042 0.000 0.900 77 Q CA -0.053 55.670 55.803 -0.133 0.000 0.993 77 Q CB 0.283 28.902 28.738 -0.198 0.000 1.132 77 Q HN 0.226 nan 8.270 nan 0.000 0.439 78 S N 0.817 116.533 115.700 0.027 0.000 2.537 78 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 78 S C 1.140 175.789 174.600 0.082 0.000 1.299 78 S CA -0.224 58.025 58.200 0.083 0.000 1.067 78 S CB 0.468 63.648 63.200 -0.032 0.000 0.864 78 S HN 0.303 nan 8.310 nan 0.000 0.494 79 N N 3.227 122.000 118.700 0.121 0.000 2.251 79 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 79 N C 1.731 177.273 175.510 0.053 0.000 1.019 79 N CA 0.921 54.022 53.050 0.085 0.000 0.862 79 N CB -0.568 37.961 38.487 0.070 0.000 0.992 79 N HN 0.799 nan 8.380 nan 0.000 0.429 80 Q N 1.478 121.302 119.800 0.040 0.000 2.029 80 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 80 Q C 1.923 177.944 176.000 0.035 0.000 0.999 80 Q CA 3.135 58.957 55.803 0.031 0.000 0.857 80 Q CB -0.894 27.862 28.738 0.030 0.000 0.926 80 Q HN 0.475 nan 8.270 nan 0.000 0.415 81 T N -1.484 113.084 114.554 0.024 0.000 2.788 81 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 81 T C 1.865 176.583 174.700 0.030 0.000 1.044 81 T CA 1.240 63.354 62.100 0.024 0.000 1.139 81 T CB -0.433 68.433 68.868 -0.003 0.000 0.867 81 T HN 0.320 nan 8.240 nan 0.000 0.454 82 R N 1.381 121.901 120.500 0.034 0.000 2.075 82 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 82 R C 2.412 178.738 176.300 0.043 0.000 1.126 82 R CA 1.619 57.745 56.100 0.044 0.000 0.963 82 R CB -0.456 29.883 30.300 0.064 0.000 0.858 82 R HN 0.613 nan 8.270 nan 0.000 0.435 83 Q N -0.163 119.664 119.800 0.045 0.000 2.079 83 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 83 Q C 2.197 178.211 176.000 0.024 0.000 0.974 83 Q CA 1.572 57.395 55.803 0.033 0.000 0.840 83 Q CB 0.022 28.782 28.738 0.036 0.000 0.898 83 Q HN 0.139 nan 8.270 nan 0.000 0.430 84 V N 1.077 121.011 119.914 0.034 0.000 2.407 84 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 84 V C 2.248 178.361 176.094 0.031 0.000 1.055 84 V CA 1.791 64.114 62.300 0.038 0.000 1.049 84 V CB -0.957 30.904 31.823 0.063 0.000 0.662 84 V HN 0.405 nan 8.190 nan 0.000 0.455 85 A N -0.069 122.769 122.820 0.030 0.000 1.902 85 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 85 A C 2.417 180.012 177.584 0.018 0.000 1.181 85 A CA 2.125 54.177 52.037 0.024 0.000 0.623 85 A CB -0.705 18.310 19.000 0.024 0.000 0.818 85 A HN 0.564 nan 8.150 nan 0.000 0.443 86 A N -0.671 122.156 122.820 0.012 0.000 1.873 86 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 86 A C 2.228 179.821 177.584 0.015 0.000 1.186 86 A CA 1.619 53.657 52.037 0.002 0.000 0.616 86 A CB -0.982 18.004 19.000 -0.024 0.000 0.823 86 A HN 0.365 nan 8.150 nan 0.000 0.442 87 V N 0.111 120.028 119.914 0.004 0.000 2.287 87 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 87 V C 3.083 179.191 176.094 0.023 0.000 1.053 87 V CA 2.094 64.400 62.300 0.010 0.000 1.027 87 V CB -1.306 30.505 31.823 -0.020 0.000 0.646 87 V HN 0.626 nan 8.190 nan 0.000 0.447 88 A N -0.026 122.797 122.820 0.005 0.000 1.865 88 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 88 A C 2.457 180.041 177.584 -0.000 0.000 1.191 88 A CA 2.473 54.505 52.037 -0.008 0.000 0.623 88 A CB -0.984 18.019 19.000 0.004 0.000 0.826 88 A HN 0.611 nan 8.150 nan 0.000 0.444 89 A N -0.985 121.847 122.820 0.021 0.000 1.883 89 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 89 A C 2.059 179.665 177.584 0.036 0.000 1.186 89 A CA 2.321 54.372 52.037 0.023 0.000 0.624 89 A CB -0.991 18.026 19.000 0.028 0.000 0.822 89 A HN 0.808 nan 8.150 nan 0.000 0.444 90 H N -0.277 118.772 119.070 -0.035 0.000 2.387 90 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 90 H C 1.527 176.836 175.328 -0.032 0.000 1.090 90 H CA 1.838 57.870 56.048 -0.027 0.000 1.332 90 H CB -0.221 29.526 29.762 -0.026 0.000 1.386 90 H HN 0.372 nan 8.280 nan 0.000 0.516 91 L N -0.949 120.214 121.223 -0.099 0.000 2.554 91 L HA 0.151 4.491 4.340 -0.000 0.000 0.226 91 L C 1.603 178.390 176.870 -0.138 0.000 1.137 91 L CA 0.568 55.298 54.840 -0.183 0.000 0.863 91 L CB 0.066 42.006 42.059 -0.198 0.000 0.985 91 L HN 0.649 nan 8.230 nan 0.000 0.451 92 G N 0.037 108.779 108.800 -0.096 0.000 2.136 92 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 92 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 92 G C 0.158 175.027 174.900 -0.052 0.000 0.989 92 G CA -0.047 45.012 45.100 -0.068 0.000 0.682 92 G HN 0.224 nan 8.290 nan 0.000 0.522 93 M N -0.113 119.457 119.600 -0.050 0.000 2.478 93 M HA 0.448 4.928 4.480 -0.000 0.000 0.327 93 M C 0.836 177.126 176.300 -0.017 0.000 1.187 93 M CA -0.549 54.729 55.300 -0.036 0.000 1.022 93 M CB 1.305 33.877 32.600 -0.046 0.000 1.629 93 M HN 0.043 nan 8.290 nan 0.000 0.461 94 K N 0.331 120.725 120.400 -0.010 0.000 2.138 94 K HA 0.441 4.761 4.320 -0.000 0.000 0.251 94 K C -0.919 175.685 176.600 0.007 0.000 1.015 94 K CA -0.445 55.841 56.287 -0.002 0.000 0.917 94 K CB 1.196 33.695 32.500 -0.003 0.000 1.021 94 K HN 0.665 nan 8.250 nan 0.000 0.485 95 C N 1.519 120.826 119.300 0.011 0.000 2.701 95 C HA 0.491 4.951 4.460 -0.000 0.000 0.336 95 C C -1.391 173.613 174.990 0.023 0.000 1.123 95 C CA -0.513 58.518 59.018 0.022 0.000 1.326 95 C CB 0.712 28.468 27.740 0.026 0.000 1.833 95 C HN 0.490 nan 8.230 nan 0.000 0.473 96 V N 7.116 127.048 119.914 0.030 0.000 2.444 96 V HA 0.545 4.665 4.120 -0.000 0.000 0.294 96 V C -0.477 175.655 176.094 0.063 0.000 1.022 96 V CA -0.320 61.998 62.300 0.030 0.000 0.850 96 V CB 1.558 33.384 31.823 0.004 0.000 0.992 96 V HN 0.771 nan 8.190 nan 0.000 0.426 97 L N 5.188 126.449 121.223 0.063 0.000 2.356 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 97 L C -0.618 176.300 176.870 0.080 0.000 0.996 97 L CA -0.904 53.985 54.840 0.082 0.000 0.822 97 L CB 2.217 44.302 42.059 0.044 0.000 1.256 97 L HN 0.347 nan 8.230 nan 0.000 0.413 98 V N 3.146 123.136 119.914 0.126 0.000 2.348 98 V HA 0.284 4.404 4.120 -0.000 0.000 0.270 98 V C -0.158 175.933 176.094 -0.005 0.000 1.037 98 V CA -0.660 61.705 62.300 0.108 0.000 0.872 98 V CB 1.026 32.994 31.823 0.241 0.000 1.002 98 V HN 0.666 nan 8.190 nan 0.000 0.464 99 Q N 4.465 124.239 119.800 -0.043 0.000 2.325 99 Q HA 0.528 4.868 4.340 -0.000 0.000 0.262 99 Q C -0.530 175.385 176.000 -0.142 0.000 0.968 99 Q CA -0.272 55.443 55.803 -0.146 0.000 0.877 99 Q CB 2.556 31.236 28.738 -0.096 0.000 1.253 99 Q HN 0.746 nan 8.270 nan 0.000 0.448 100 E N 1.385 121.395 120.200 -0.316 0.000 2.249 100 E HA 0.273 4.623 4.350 -0.000 0.000 0.263 100 E C -0.514 176.030 176.600 -0.093 0.000 0.950 100 E CA -0.992 55.327 56.400 -0.134 0.000 0.827 100 E CB 1.020 30.773 29.700 0.089 0.000 1.220 100 E HN 0.241 nan 8.360 nan 0.000 0.411 101 N N 1.297 120.083 118.700 0.144 0.000 2.605 101 N HA 0.031 4.771 4.740 -0.000 0.000 0.258 101 N C -0.689 175.070 175.510 0.414 0.000 1.156 101 N CA -0.050 53.130 53.050 0.217 0.000 1.008 101 N CB 0.042 38.629 38.487 0.166 0.000 1.354 101 N HN 0.457 nan 8.380 nan 0.000 0.509 102 W N 2.218 123.627 121.300 0.182 0.000 3.290 102 W HA 0.258 4.918 4.660 -0.000 0.000 0.287 102 W C -0.262 176.413 176.519 0.260 0.000 1.288 102 W CA -0.207 57.260 57.345 0.203 0.000 1.725 102 W CB -0.233 29.370 29.460 0.239 0.000 1.103 102 W HN 0.044 nan 8.180 nan 0.000 0.670 103 V N 1.338 121.496 119.914 0.407 0.000 2.760 103 V HA 0.251 4.371 4.120 -0.000 0.000 0.309 103 V C 0.118 176.307 176.094 0.157 0.000 1.077 103 V CA -1.171 61.290 62.300 0.269 0.000 0.910 103 V CB 1.999 33.951 31.823 0.215 0.000 1.008 103 V HN -0.152 nan 8.190 nan 0.000 0.424 104 N N 3.170 121.945 118.700 0.124 0.000 3.178 104 N HA 0.172 4.912 4.740 -0.000 0.000 0.300 104 N C -1.194 174.368 175.510 0.087 0.000 1.242 104 N CA 0.184 53.281 53.050 0.078 0.000 1.192 104 N CB -0.034 38.492 38.487 0.065 0.000 1.463 104 N HN 0.709 nan 8.380 nan 0.000 0.539 105 Y N 0.202 120.402 120.300 -0.167 0.000 2.406 105 Y HA 0.293 4.843 4.550 -0.000 0.000 0.340 105 Y C -0.674 174.997 175.900 -0.381 0.000 0.975 105 Y CA -1.211 56.713 58.100 -0.292 0.000 1.056 105 Y CB 1.594 39.790 38.460 -0.439 0.000 1.210 105 Y HN -0.006 nan 8.280 nan 0.000 0.448 106 S N 4.845 120.055 115.700 -0.816 0.000 2.520 106 S HA 0.477 4.947 4.470 -0.000 0.000 0.324 106 S C -1.629 172.485 174.600 -0.811 0.000 1.069 106 S CA -0.393 57.427 58.200 -0.633 0.000 1.121 106 S CB 0.163 63.143 63.200 -0.367 0.000 0.971 106 S HN 0.779 nan 8.310 nan 0.000 0.463 107 D N 3.190 123.217 120.400 -0.622 0.000 2.964 107 D HA 0.623 5.263 4.640 -0.000 0.000 0.234 107 D C 0.801 177.017 176.300 -0.140 0.000 1.223 107 D CA -0.328 53.433 54.000 -0.397 0.000 0.889 107 D CB 1.662 42.285 40.800 -0.296 0.000 1.609 107 D HN 0.463 nan 8.370 nan 0.000 0.523 108 A N 2.362 125.121 122.820 -0.101 0.000 1.986 108 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 108 A C 1.595 179.186 177.584 0.013 0.000 1.171 108 A CA 2.058 54.069 52.037 -0.043 0.000 0.640 108 A CB -0.485 18.490 19.000 -0.041 0.000 0.811 108 A HN 0.935 nan 8.150 nan 0.000 0.451 109 V N -5.277 114.667 119.914 0.050 0.000 3.176 109 V HA 0.272 4.392 4.120 -0.000 0.000 0.332 109 V C 1.428 177.583 176.094 0.102 0.000 1.414 109 V CA 0.003 62.343 62.300 0.066 0.000 1.133 109 V CB -1.268 30.590 31.823 0.059 0.000 1.088 109 V HN 0.351 nan 8.190 nan 0.000 0.473 110 Y N 3.723 124.008 120.300 -0.025 0.000 2.193 110 Y HA -0.187 4.363 4.550 -0.000 0.000 0.285 110 Y C 1.920 177.822 175.900 0.003 0.000 1.166 110 Y CA 2.328 60.419 58.100 -0.015 0.000 1.181 110 Y CB 0.183 38.628 38.460 -0.025 0.000 0.976 110 Y HN 0.662 nan 8.280 nan 0.000 0.520 111 D N -1.628 118.812 120.400 0.067 0.000 2.427 111 D HA 0.111 4.751 4.640 -0.000 0.000 0.224 111 D C 1.021 177.316 176.300 -0.009 0.000 1.157 111 D CA 0.051 54.050 54.000 -0.002 0.000 0.828 111 D CB -0.239 40.589 40.800 0.047 0.000 0.974 111 D HN 0.323 nan 8.370 nan 0.000 0.498 112 R N -0.297 120.198 120.500 -0.009 0.000 2.539 112 R HA 0.207 4.547 4.340 -0.000 0.000 0.342 112 R C 0.060 176.364 176.300 0.005 0.000 0.941 112 R CA -0.023 56.079 56.100 0.004 0.000 1.146 112 R CB 1.654 31.965 30.300 0.019 0.000 1.541 112 R HN 0.173 nan 8.270 nan 0.000 0.525 113 V N -4.274 115.634 119.914 -0.009 0.000 3.119 113 V HA 0.895 5.015 4.120 -0.000 0.000 0.311 113 V C 0.794 176.882 176.094 -0.010 0.000 1.259 113 V CA -0.184 62.120 62.300 0.007 0.000 1.067 113 V CB 0.988 32.827 31.823 0.026 0.000 1.123 113 V HN 0.285 nan 8.190 nan 0.000 0.463 114 G N 1.132 109.942 108.800 0.017 0.000 2.611 114 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 114 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 114 G C 0.685 175.602 174.900 0.029 0.000 1.233 114 G CA 1.022 46.132 45.100 0.018 0.000 0.993 114 G HN 1.083 nan 8.290 nan 0.000 0.553 115 N N 0.072 118.780 118.700 0.013 0.000 2.043 115 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 115 N C 2.418 177.936 175.510 0.013 0.000 1.037 115 N CA 1.675 54.743 53.050 0.031 0.000 0.851 115 N CB -0.307 38.197 38.487 0.028 0.000 1.027 115 N HN 0.566 nan 8.380 nan 0.000 0.422 116 I N 1.331 121.884 120.570 -0.028 0.000 2.361 116 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 116 I C 2.591 178.705 176.117 -0.005 0.000 1.133 116 I CA 1.073 62.357 61.300 -0.027 0.000 1.413 116 I CB -0.043 37.921 38.000 -0.060 0.000 1.073 116 I HN 0.212 nan 8.210 nan 0.000 0.424 117 Q N 0.569 120.370 119.800 0.002 0.000 2.061 117 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 117 Q C 2.303 178.320 176.000 0.029 0.000 0.984 117 Q CA 2.159 57.972 55.803 0.017 0.000 0.846 117 Q CB -0.146 28.607 28.738 0.026 0.000 0.902 117 Q HN 0.506 nan 8.270 nan 0.000 0.421 118 M N -0.055 119.572 119.600 0.045 0.000 2.080 118 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 118 M C 2.390 178.709 176.300 0.032 0.000 1.068 118 M CA 1.615 56.946 55.300 0.050 0.000 1.109 118 M CB -0.145 32.507 32.600 0.086 0.000 1.342 118 M HN 0.171 nan 8.290 nan 0.000 0.405 119 S N 0.053 115.770 115.700 0.028 0.000 2.383 119 S HA -0.133 4.336 4.470 -0.000 0.000 0.229 119 S C 1.836 176.446 174.600 0.016 0.000 1.030 119 S CA 1.215 59.427 58.200 0.020 0.000 1.002 119 S CB -0.336 62.874 63.200 0.016 0.000 0.829 119 S HN 0.434 nan 8.310 nan 0.000 0.467 120 R N 0.444 120.953 120.500 0.014 0.000 2.073 120 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 120 R C 2.228 178.536 176.300 0.013 0.000 1.120 120 R CA 1.115 57.222 56.100 0.013 0.000 0.967 120 R CB -0.454 29.853 30.300 0.011 0.000 0.862 120 R HN 0.402 nan 8.270 nan 0.000 0.436 121 I N 1.139 121.718 120.570 0.015 0.000 2.226 121 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 121 I C 1.977 178.100 176.117 0.010 0.000 1.100 121 I CA 1.248 62.556 61.300 0.013 0.000 1.374 121 I CB -0.241 37.768 38.000 0.016 0.000 1.057 121 I HN 0.133 nan 8.210 nan 0.000 0.413 122 L N 0.704 121.933 121.223 0.011 0.000 2.549 122 L HA -0.050 4.290 4.340 -0.000 0.000 0.230 122 L C 1.598 178.474 176.870 0.009 0.000 1.162 122 L CA 0.890 55.735 54.840 0.008 0.000 0.834 122 L CB -0.650 41.414 42.059 0.010 0.000 0.947 122 L HN 0.566 nan 8.230 nan 0.000 0.452 123 G N -0.825 107.981 108.800 0.010 0.000 2.141 123 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 123 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 123 G C 0.353 175.259 174.900 0.010 0.000 0.984 123 G CA -0.079 45.026 45.100 0.008 0.000 0.660 123 G HN 0.522 nan 8.290 nan 0.000 0.525 124 A N -0.071 122.756 122.820 0.012 0.000 2.386 124 A HA 0.529 4.849 4.320 -0.000 0.000 0.248 124 A C 0.363 177.955 177.584 0.014 0.000 1.082 124 A CA 0.484 52.530 52.037 0.015 0.000 0.789 124 A CB 0.469 19.480 19.000 0.019 0.000 1.025 124 A HN 0.424 nan 8.150 nan 0.000 0.490 125 D N 1.919 122.328 120.400 0.015 0.000 2.422 125 D HA 0.308 4.948 4.640 -0.000 0.000 0.227 125 D C -0.759 175.551 176.300 0.018 0.000 1.190 125 D CA 0.037 54.045 54.000 0.014 0.000 0.905 125 D CB 0.364 41.170 40.800 0.011 0.000 1.034 125 D HN 0.079 nan 8.370 nan 0.000 0.507 126 V N 6.186 126.109 119.914 0.015 0.000 2.368 126 V HA 0.285 4.405 4.120 -0.000 0.000 0.266 126 V C 0.714 176.817 176.094 0.015 0.000 1.045 126 V CA -0.493 61.816 62.300 0.014 0.000 0.899 126 V CB 0.502 32.329 31.823 0.007 0.000 1.006 126 V HN 0.323 nan 8.190 nan 0.000 0.470 127 R N 5.640 126.153 120.500 0.022 0.000 2.229 127 R HA 0.583 4.923 4.340 -0.000 0.000 0.332 127 R C -1.053 175.262 176.300 0.024 0.000 0.989 127 R CA -0.574 55.542 56.100 0.026 0.000 0.842 127 R CB 1.339 31.661 30.300 0.037 0.000 1.119 127 R HN 0.568 nan 8.270 nan 0.000 0.456 128 L N 4.242 125.478 121.223 0.023 0.000 2.275 128 L HA 0.365 4.705 4.340 -0.000 0.000 0.288 128 L C 0.625 177.518 176.870 0.038 0.000 1.046 128 L CA -0.830 54.024 54.840 0.024 0.000 0.805 128 L CB 1.327 43.400 42.059 0.023 0.000 1.193 128 L HN 0.400 nan 8.230 nan 0.000 0.426 140 S N 1.029 116.836 115.700 0.179 0.000 2.419 140 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 140 S C 1.063 175.813 174.600 0.250 0.000 1.016 140 S CA 1.207 59.515 58.200 0.179 0.000 0.974 140 S CB -0.140 63.167 63.200 0.179 0.000 0.786 140 S HN 0.365 nan 8.310 nan 0.000 0.492 141 W N 2.154 123.485 121.300 0.053 0.000 2.329 141 W HA -0.184 4.476 4.660 -0.000 0.000 0.324 141 W C 2.006 178.543 176.519 0.030 0.000 1.222 141 W CA 1.219 58.592 57.345 0.046 0.000 1.270 141 W CB -0.180 29.311 29.460 0.052 0.000 1.167 141 W HN 0.265 nan 8.180 nan 0.000 0.467 142 E N 0.775 121.010 120.200 0.058 0.000 2.058 142 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 142 E C 1.568 178.110 176.600 -0.097 0.000 0.997 142 E CA 1.778 58.122 56.400 -0.094 0.000 0.801 142 E CB -1.044 28.661 29.700 0.009 0.000 0.746 142 E HN 0.447 nan 8.360 nan 0.000 0.450 143 D N 0.823 121.213 120.400 -0.017 0.000 2.127 143 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 143 D C 1.892 178.159 176.300 -0.054 0.000 1.000 143 D CA 1.861 55.852 54.000 -0.016 0.000 0.839 143 D CB -0.181 40.634 40.800 0.024 0.000 0.955 143 D HN 0.170 nan 8.370 nan 0.000 0.446 144 A N 1.225 124.009 122.820 -0.060 0.000 1.873 144 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 144 A C 2.522 180.005 177.584 -0.168 0.000 1.193 144 A CA 1.308 53.291 52.037 -0.090 0.000 0.629 144 A CB -1.008 17.952 19.000 -0.067 0.000 0.826 144 A HN 0.198 nan 8.150 nan 0.000 0.447 145 L N -0.993 120.050 121.223 -0.300 0.000 2.012 145 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 145 L C 2.739 179.505 176.870 -0.174 0.000 1.073 145 L CA 1.899 56.554 54.840 -0.309 0.000 0.748 145 L CB -0.578 41.209 42.059 -0.453 0.000 0.891 145 L HN 0.511 nan 8.230 nan 0.000 0.431 146 E N 0.125 120.242 120.200 -0.138 0.000 2.085 146 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 146 E C 2.277 178.838 176.600 -0.064 0.000 0.994 146 E CA 1.722 58.071 56.400 -0.084 0.000 0.801 146 E CB -0.324 29.339 29.700 -0.061 0.000 0.743 146 E HN 0.306 nan 8.360 nan 0.000 0.453 147 S N -0.817 114.845 115.700 -0.062 0.000 2.380 147 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 147 S C 2.020 176.595 174.600 -0.043 0.000 1.043 147 S CA 1.843 60.017 58.200 -0.043 0.000 1.038 147 S CB -0.583 62.594 63.200 -0.038 0.000 0.872 147 S HN 0.187 nan 8.310 nan 0.000 0.456 148 V N 2.397 122.276 119.914 -0.058 0.000 2.307 148 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 148 V C 2.830 178.901 176.094 -0.039 0.000 1.045 148 V CA 2.144 64.415 62.300 -0.048 0.000 1.024 148 V CB -0.864 30.922 31.823 -0.062 0.000 0.651 148 V HN 0.471 nan 8.190 nan 0.000 0.449 149 R N 0.643 121.115 120.500 -0.046 0.000 2.082 149 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 149 R C 2.482 178.767 176.300 -0.025 0.000 1.136 149 R CA 1.634 57.713 56.100 -0.034 0.000 0.935 149 R CB -0.897 29.379 30.300 -0.039 0.000 0.842 149 R HN 0.506 nan 8.270 nan 0.000 0.430 150 A N 1.370 124.174 122.820 -0.027 0.000 2.032 150 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 150 A C 2.281 179.855 177.584 -0.016 0.000 1.165 150 A CA 1.757 53.783 52.037 -0.019 0.000 0.645 150 A CB -0.523 18.465 19.000 -0.019 0.000 0.807 150 A HN 0.452 nan 8.150 nan 0.000 0.453 151 A N -2.101 120.709 122.820 -0.018 0.000 2.167 151 A HA 0.385 4.705 4.320 -0.000 0.000 0.214 151 A C 1.847 179.423 177.584 -0.012 0.000 1.151 151 A CA 1.356 53.385 52.037 -0.014 0.000 0.735 151 A CB -0.720 18.271 19.000 -0.016 0.000 0.802 151 A HN 1.899 nan 8.150 nan 0.000 0.467 152 G N -2.696 106.096 108.800 -0.013 0.000 2.148 152 G HA2 0.092 4.052 3.960 -0.000 0.000 0.203 152 G HA3 0.092 4.052 3.960 -0.000 0.000 0.203 152 G C 0.509 175.404 174.900 -0.009 0.000 0.993 152 G CA 0.125 45.219 45.100 -0.010 0.000 0.661 152 G HN 1.393 nan 8.290 nan 0.000 0.518 153 G N -0.739 108.054 108.800 -0.011 0.000 2.568 153 G HA2 0.647 4.607 3.960 -0.000 0.000 0.313 153 G HA3 0.647 4.607 3.960 -0.000 0.000 0.313 153 G C -0.682 174.214 174.900 -0.008 0.000 1.227 153 G CA -0.486 44.608 45.100 -0.009 0.000 0.979 153 G HN 0.364 nan 8.290 nan 0.000 0.486 154 K N 1.597 121.997 120.400 0.001 0.000 2.367 154 K HA 0.397 4.717 4.320 -0.000 0.000 0.263 154 K C -2.489 174.124 176.600 0.023 0.000 1.000 154 K CA -1.910 54.382 56.287 0.009 0.000 0.891 154 K CB 2.177 34.689 32.500 0.020 0.000 1.117 154 K HN 0.258 nan 8.250 nan 0.000 0.443 155 P HA 0.047 nan 4.420 nan 0.000 0.282 155 P C -1.516 175.827 177.300 0.072 0.000 1.249 155 P CA -0.390 62.718 63.100 0.013 0.000 0.806 155 P CB 0.672 32.333 31.700 -0.065 0.000 0.984 156 Y N 2.232 122.524 120.300 -0.014 0.000 2.356 156 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 156 Y C -0.322 175.608 175.900 0.051 0.000 0.958 156 Y CA -0.876 57.240 58.100 0.026 0.000 1.196 156 Y CB 0.893 39.371 38.460 0.031 0.000 1.137 156 Y HN 0.495 nan 8.280 nan 0.000 0.485 157 A N 7.844 130.466 122.820 -0.330 0.000 2.404 157 A HA 0.488 4.808 4.320 -0.000 0.000 0.273 157 A C -0.637 176.953 177.584 0.011 0.000 1.144 157 A CA -0.212 51.760 52.037 -0.108 0.000 0.806 157 A CB -0.512 18.457 19.000 -0.052 0.000 1.080 157 A HN 0.775 nan 8.150 nan 0.000 0.509 158 I N 5.934 126.680 120.570 0.293 0.000 2.390 158 I HA 0.285 4.455 4.170 -0.000 0.000 0.283 158 I C -2.006 174.272 176.117 0.267 0.000 1.016 158 I CA -2.131 59.313 61.300 0.241 0.000 1.151 158 I CB 1.999 40.124 38.000 0.209 0.000 1.293 158 I HN 0.525 nan 8.210 nan 0.000 0.458 159 P HA 0.088 nan 4.420 nan 0.000 0.274 159 P C -0.222 177.023 177.300 -0.090 0.000 1.260 159 P CA -0.359 62.689 63.100 -0.087 0.000 0.793 159 P CB 0.688 32.376 31.700 -0.020 0.000 1.048 160 A N 0.335 123.065 122.820 -0.150 0.000 2.584 160 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 160 A C 1.635 179.228 177.584 0.014 0.000 1.043 160 A CA 0.820 52.852 52.037 -0.008 0.000 0.756 160 A CB -1.763 17.297 19.000 0.100 0.000 0.963 160 A HN 0.891 nan 8.150 nan 0.000 0.511 161 G N 0.937 109.758 108.800 0.035 0.000 2.216 161 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.269 161 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.269 161 G C 1.062 175.965 174.900 0.006 0.000 0.981 161 G CA 0.876 45.981 45.100 0.010 0.000 0.658 161 G HN 2.078 nan 8.290 nan 0.000 0.539 162 C N -2.049 117.260 119.300 0.015 0.000 4.784 162 C HA -0.288 4.172 4.460 -0.000 0.000 0.261 162 C C 2.804 177.812 174.990 0.030 0.000 1.492 162 C CA 1.619 60.647 59.018 0.016 0.000 1.622 162 C CB -2.183 25.568 27.740 0.017 0.000 1.855 162 C HN 0.849 nan 8.230 nan 0.000 0.662 163 S N -0.093 115.617 115.700 0.016 0.000 2.354 163 S HA -0.170 4.299 4.470 -0.000 0.000 0.219 163 S C 0.810 175.434 174.600 0.040 0.000 1.035 163 S CA 1.734 59.942 58.200 0.013 0.000 1.037 163 S CB -0.187 63.000 63.200 -0.022 0.000 0.956 163 S HN 0.738 nan 8.310 nan 0.000 0.428 164 D N 1.755 122.175 120.400 0.034 0.000 2.608 164 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 164 D C -0.405 175.958 176.300 0.106 0.000 1.123 164 D CA 0.243 54.266 54.000 0.039 0.000 1.030 164 D CB -0.598 40.201 40.800 -0.003 0.000 1.093 164 D HN 0.327 nan 8.370 nan 0.000 0.497 165 H N 0.999 120.071 119.070 0.005 0.000 2.996 165 H HA 0.250 4.806 4.556 -0.000 0.000 0.368 165 H C -2.194 173.145 175.328 0.018 0.000 1.185 165 H CA -1.398 54.663 56.048 0.022 0.000 1.160 165 H CB 2.242 32.030 29.762 0.044 0.000 1.820 165 H HN -0.073 nan 8.280 nan 0.000 0.547 166 P HA -0.039 nan 4.420 nan 0.000 0.218 166 P C 1.246 178.626 177.300 0.133 0.000 1.148 166 P CA 1.157 64.272 63.100 0.025 0.000 0.822 166 P CB 0.369 32.035 31.700 -0.057 0.000 0.784 167 L N -2.605 118.862 121.223 0.407 0.000 2.585 167 L HA 0.251 4.591 4.340 -0.000 0.000 0.226 167 L C 2.325 179.253 176.870 0.096 0.000 1.113 167 L CA 0.438 55.396 54.840 0.197 0.000 0.876 167 L CB -0.937 41.296 42.059 0.291 0.000 1.072 167 L HN -0.022 nan 8.230 nan 0.000 0.468 168 G N 0.460 109.354 108.800 0.157 0.000 2.501 168 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 168 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 168 G C 1.420 176.338 174.900 0.031 0.000 1.114 168 G CA 0.839 45.979 45.100 0.067 0.000 0.757 168 G HN 0.488 nan 8.290 nan 0.000 0.559 169 G N 0.023 108.812 108.800 -0.018 0.000 2.833 169 G HA2 0.158 4.118 3.960 -0.000 0.000 0.210 169 G HA3 0.158 4.118 3.960 -0.000 0.000 0.210 169 G C 1.621 176.447 174.900 -0.123 0.000 1.139 169 G CA -0.051 45.025 45.100 -0.039 0.000 0.771 169 G HN 0.385 nan 8.290 nan 0.000 0.535 170 L N 1.059 122.116 121.223 -0.277 0.000 2.042 170 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 170 L C 3.111 179.582 176.870 -0.665 0.000 1.076 170 L CA 1.253 55.730 54.840 -0.606 0.000 0.749 170 L CB -0.762 40.729 42.059 -0.946 0.000 0.893 170 L HN 0.289 nan 8.230 nan 0.000 0.432 171 G N 0.022 108.605 108.800 -0.361 0.000 2.513 171 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 171 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 171 G C 1.286 176.006 174.900 -0.300 0.000 1.160 171 G CA 0.846 45.845 45.100 -0.167 0.000 0.767 171 G HN 0.271 nan 8.290 nan 0.000 0.571 172 F N -0.025 119.888 119.950 -0.061 0.000 2.780 172 F HA 0.190 4.717 4.527 -0.000 0.000 0.299 172 F C 2.461 178.264 175.800 0.005 0.000 1.146 172 F CA -0.148 57.852 58.000 -0.001 0.000 1.428 172 F CB 0.321 39.265 39.000 -0.095 0.000 1.115 172 F HN -0.035 nan 8.300 nan 0.000 0.583 173 V N -0.373 119.526 119.914 -0.025 0.000 2.379 173 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 173 V C 2.648 178.681 176.094 -0.102 0.000 1.044 173 V CA 2.009 64.262 62.300 -0.078 0.000 1.036 173 V CB -1.235 30.501 31.823 -0.144 0.000 0.664 173 V HN 0.423 nan 8.190 nan 0.000 0.453 174 G N -0.803 107.920 108.800 -0.129 0.000 2.462 174 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 174 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 174 G C 1.528 176.389 174.900 -0.065 0.000 1.121 174 G CA 0.945 45.999 45.100 -0.077 0.000 0.758 174 G HN 0.518 nan 8.290 nan 0.000 0.559 175 F N 2.357 122.170 119.950 -0.229 0.000 2.102 175 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 175 F C 2.722 178.447 175.800 -0.126 0.000 1.105 175 F CA 1.461 59.362 58.000 -0.166 0.000 1.239 175 F CB -0.290 38.644 39.000 -0.109 0.000 0.991 175 F HN 0.204 nan 8.300 nan 0.000 0.474 176 A N -0.230 122.534 122.820 -0.093 0.000 1.933 176 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 176 A C 2.043 179.340 177.584 -0.478 0.000 1.175 176 A CA 1.828 53.407 52.037 -0.764 0.000 0.628 176 A CB -0.925 17.289 19.000 -1.309 0.000 0.814 176 A HN 0.510 nan 8.150 nan 0.000 0.444 177 E N -0.180 119.850 120.200 -0.283 0.000 2.017 177 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 177 E C 1.994 178.499 176.600 -0.159 0.000 0.997 177 E CA 1.602 57.895 56.400 -0.178 0.000 0.804 177 E CB -0.218 29.416 29.700 -0.110 0.000 0.757 177 E HN 0.700 nan 8.360 nan 0.000 0.448 178 E N -0.549 119.545 120.200 -0.177 0.000 2.049 178 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 178 E C 2.047 178.538 176.600 -0.183 0.000 1.007 178 E CA 1.659 57.955 56.400 -0.173 0.000 0.809 178 E CB -0.028 29.546 29.700 -0.212 0.000 0.749 178 E HN 0.120 nan 8.360 nan 0.000 0.450 179 V N 0.819 120.578 119.914 -0.259 0.000 2.332 179 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 179 V C 2.411 178.500 176.094 -0.009 0.000 1.055 179 V CA 2.015 64.240 62.300 -0.125 0.000 1.038 179 V CB -0.506 31.301 31.823 -0.026 0.000 0.651 179 V HN 0.264 nan 8.190 nan 0.000 0.450 180 R N -0.281 120.198 120.500 -0.036 0.000 2.073 180 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 180 R C 2.455 178.724 176.300 -0.052 0.000 1.134 180 R CA 1.568 57.656 56.100 -0.020 0.000 0.952 180 R CB -0.607 29.669 30.300 -0.041 0.000 0.850 180 R HN 0.543 nan 8.270 nan 0.000 0.433 181 A N 0.959 123.739 122.820 -0.067 0.000 1.940 181 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 181 A C 1.992 179.528 177.584 -0.079 0.000 1.176 181 A CA 1.360 53.356 52.037 -0.067 0.000 0.631 181 A CB -0.367 18.596 19.000 -0.062 0.000 0.814 181 A HN 0.385 nan 8.150 nan 0.000 0.446 182 Q N -0.740 119.012 119.800 -0.079 0.000 2.172 182 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 182 Q C 1.820 177.717 176.000 -0.172 0.000 0.964 182 Q CA 1.283 57.032 55.803 -0.090 0.000 0.855 182 Q CB -0.114 28.596 28.738 -0.047 0.000 0.918 182 Q HN 0.768 nan 8.270 nan 0.000 0.444 183 E N 0.704 120.801 120.200 -0.172 0.000 2.150 183 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 183 E C 1.893 178.313 176.600 -0.302 0.000 0.985 183 E CA 0.803 56.995 56.400 -0.347 0.000 0.814 183 E CB -0.032 29.534 29.700 -0.224 0.000 0.752 183 E HN 0.323 nan 8.360 nan 0.000 0.466 184 A N 1.445 124.160 122.820 -0.174 0.000 1.968 184 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 184 A C 1.863 179.368 177.584 -0.132 0.000 1.169 184 A CA 1.120 53.079 52.037 -0.129 0.000 0.638 184 A CB -0.197 18.753 19.000 -0.084 0.000 0.812 184 A HN 0.139 nan 8.150 nan 0.000 0.446 185 E N -0.214 119.901 120.200 -0.141 0.000 2.112 185 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 185 E C 1.810 178.320 176.600 -0.150 0.000 0.979 185 E CA 0.685 57.017 56.400 -0.115 0.000 0.814 185 E CB -0.192 29.456 29.700 -0.087 0.000 0.762 185 E HN 0.589 nan 8.360 nan 0.000 0.460 186 L N -0.236 120.818 121.223 -0.282 0.000 2.217 186 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 186 L C 1.539 178.236 176.870 -0.289 0.000 1.107 186 L CA 0.804 55.406 54.840 -0.398 0.000 0.783 186 L CB -0.192 41.251 42.059 -1.026 0.000 0.919 186 L HN 0.349 nan 8.230 nan 0.000 0.442 187 G N 0.317 108.950 108.800 -0.279 0.000 2.132 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.234 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.234 187 G C -0.031 174.853 174.900 -0.026 0.000 0.989 187 G CA 0.238 45.275 45.100 -0.106 0.000 0.676 187 G HN 0.359 nan 8.290 nan 0.000 0.522 188 F N -1.934 117.898 119.950 -0.195 0.000 2.713 188 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 188 F C -0.645 174.929 175.800 -0.376 0.000 1.141 188 F CA -2.129 55.717 58.000 -0.257 0.000 0.939 188 F CB 0.851 39.682 39.000 -0.283 0.000 1.325 188 F HN 0.013 nan 8.300 nan 0.000 0.453 189 K N 1.179 121.555 120.400 -0.039 0.000 2.208 189 K HA 0.603 4.923 4.320 -0.000 0.000 0.247 189 K C -1.660 174.826 176.600 -0.191 0.000 0.953 189 K CA -0.767 55.422 56.287 -0.163 0.000 0.837 189 K CB 1.793 34.265 32.500 -0.047 0.000 1.131 189 K HN 0.479 nan 8.250 nan 0.000 0.431 190 F N 1.374 121.353 119.950 0.048 0.000 2.396 190 F HA 0.096 4.623 4.527 -0.000 0.000 0.343 190 F C 1.412 177.180 175.800 -0.054 0.000 1.104 190 F CA -0.213 57.792 58.000 0.008 0.000 1.161 190 F CB 0.832 39.813 39.000 -0.032 0.000 1.146 190 F HN 0.561 nan 8.300 nan 0.000 0.522 191 D N 1.452 121.922 120.400 0.116 0.000 2.194 191 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 191 D C -0.284 175.747 176.300 -0.450 0.000 0.964 191 D CA 1.583 55.496 54.000 -0.145 0.000 0.846 191 D CB 0.159 40.943 40.800 -0.026 0.000 0.962 191 D HN 0.348 nan 8.370 nan 0.000 0.490 192 Y N -1.139 119.200 120.300 0.064 0.000 2.655 192 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 192 Y C -0.426 175.455 175.900 -0.032 0.000 1.154 192 Y CA -1.145 56.972 58.100 0.029 0.000 1.055 192 Y CB 1.865 40.409 38.460 0.140 0.000 1.295 192 Y HN -0.439 nan 8.280 nan 0.000 0.465 193 V N 2.043 122.029 119.914 0.120 0.000 2.638 193 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 193 V C -1.046 175.088 176.094 0.065 0.000 1.052 193 V CA -0.863 61.451 62.300 0.023 0.000 0.885 193 V CB 1.923 33.695 31.823 -0.085 0.000 0.999 193 V HN 0.539 nan 8.190 nan 0.000 0.424 194 V N 5.301 125.241 119.914 0.044 0.000 2.398 194 V HA 0.687 4.807 4.120 -0.000 0.000 0.286 194 V C -0.350 175.654 176.094 -0.151 0.000 1.026 194 V CA -0.407 61.910 62.300 0.028 0.000 0.868 194 V CB 1.850 33.758 31.823 0.143 0.000 0.982 194 V HN 0.632 nan 8.190 nan 0.000 0.443 195 V N 5.710 125.536 119.914 -0.147 0.000 2.888 195 V HA 0.507 4.627 4.120 -0.000 0.000 0.309 195 V C -0.510 175.482 176.094 -0.171 0.000 1.114 195 V CA -0.621 61.531 62.300 -0.247 0.000 0.940 195 V CB 2.067 33.724 31.823 -0.276 0.000 1.021 195 V HN 1.058 nan 8.190 nan 0.000 0.426 196 C N 5.124 124.314 119.300 -0.183 0.000 2.527 196 C HA 0.786 5.246 4.460 -0.000 0.000 0.396 196 C C 0.528 175.470 174.990 -0.080 0.000 1.289 196 C CA 0.162 59.138 59.018 -0.069 0.000 2.047 196 C CB -0.103 27.636 27.740 -0.003 0.000 2.568 196 C HN 0.968 nan 8.230 nan 0.000 0.573 197 S N 3.624 119.317 115.700 -0.013 0.000 2.532 197 S HA 0.682 5.152 4.470 -0.000 0.000 0.299 197 S C 0.171 174.797 174.600 0.044 0.000 1.105 197 S CA -0.603 57.580 58.200 -0.028 0.000 1.018 197 S CB 1.926 65.099 63.200 -0.045 0.000 1.021 197 S HN 0.738 nan 8.310 nan 0.000 0.483 198 V N 1.790 121.720 119.914 0.026 0.000 3.889 198 V HA 0.023 4.143 4.120 -0.000 0.000 0.184 198 V C 2.184 178.263 176.094 -0.025 0.000 1.311 198 V CA 0.658 62.993 62.300 0.059 0.000 1.277 198 V CB -0.370 31.591 31.823 0.231 0.000 1.364 198 V HN 0.882 nan 8.190 nan 0.000 0.567 199 T N -1.690 112.840 114.554 -0.040 0.000 3.088 199 T HA 0.298 4.648 4.350 -0.000 0.000 0.259 199 T C 1.561 176.222 174.700 -0.065 0.000 1.122 199 T CA 1.683 63.747 62.100 -0.060 0.000 1.095 199 T CB 0.701 69.543 68.868 -0.044 0.000 0.930 199 T HN 1.338 nan 8.240 nan 0.000 0.508 200 G N 1.213 109.967 108.800 -0.077 0.000 2.284 200 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.230 200 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.230 200 G C 1.265 176.112 174.900 -0.089 0.000 1.021 200 G CA 0.785 45.838 45.100 -0.079 0.000 0.619 200 G HN 1.214 nan 8.290 nan 0.000 0.510 201 S N 0.084 115.737 115.700 -0.080 0.000 2.561 201 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 201 S C 1.968 176.503 174.600 -0.108 0.000 0.977 201 S CA 2.032 60.197 58.200 -0.060 0.000 0.926 201 S CB -0.259 62.934 63.200 -0.011 0.000 0.769 201 S HN 0.508 nan 8.310 nan 0.000 0.533 202 T N 2.034 116.430 114.554 -0.264 0.000 2.732 202 T HA -0.046 4.304 4.350 -0.000 0.000 0.261 202 T C 1.859 176.282 174.700 -0.462 0.000 1.040 202 T CA 1.481 63.199 62.100 -0.637 0.000 1.145 202 T CB -0.397 67.948 68.868 -0.873 0.000 0.866 202 T HN 0.605 nan 8.240 nan 0.000 0.427 203 Q N 0.455 120.076 119.800 -0.299 0.000 2.167 203 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 203 Q C 2.380 178.344 176.000 -0.059 0.000 0.970 203 Q CA 1.219 56.923 55.803 -0.166 0.000 0.855 203 Q CB -0.242 28.426 28.738 -0.117 0.000 0.911 203 Q HN 0.510 nan 8.270 nan 0.000 0.438 204 A N 0.493 123.279 122.820 -0.056 0.000 1.877 204 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 204 A C 2.269 179.865 177.584 0.019 0.000 1.186 204 A CA 1.658 53.687 52.037 -0.012 0.000 0.620 204 A CB -1.413 17.574 19.000 -0.021 0.000 0.822 204 A HN 0.591 nan 8.150 nan 0.000 0.443 205 G N -0.764 108.057 108.800 0.035 0.000 2.440 205 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 205 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 205 G C 1.660 176.635 174.900 0.126 0.000 1.154 205 G CA 1.252 46.403 45.100 0.085 0.000 0.767 205 G HN 0.463 nan 8.290 nan 0.000 0.552 206 M N -0.110 119.591 119.600 0.168 0.000 2.117 206 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 206 M C 2.711 179.218 176.300 0.345 0.000 1.065 206 M CA 0.884 56.374 55.300 0.316 0.000 1.114 206 M CB -0.302 32.467 32.600 0.282 0.000 1.361 206 M HN 0.124 nan 8.290 nan 0.000 0.408 207 V N -0.229 119.802 119.914 0.194 0.000 2.287 207 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 207 V C 2.298 178.472 176.094 0.134 0.000 1.053 207 V CA 1.671 64.068 62.300 0.162 0.000 1.027 207 V CB -0.533 31.341 31.823 0.085 0.000 0.646 207 V HN 0.271 nan 8.190 nan 0.000 0.447 208 V N 0.679 120.640 119.914 0.077 0.000 2.307 208 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 208 V C 2.648 178.750 176.094 0.014 0.000 1.045 208 V CA 2.193 64.514 62.300 0.036 0.000 1.024 208 V CB -1.430 30.394 31.823 0.002 0.000 0.651 208 V HN 0.612 nan 8.190 nan 0.000 0.449 209 G N -0.831 107.955 108.800 -0.023 0.000 2.440 209 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 209 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 209 G C 1.366 176.128 174.900 -0.229 0.000 1.154 209 G CA 0.838 45.840 45.100 -0.165 0.000 0.767 209 G HN 0.492 nan 8.290 nan 0.000 0.552 210 F N 1.197 121.196 119.950 0.081 0.000 2.743 210 F HA 0.379 4.906 4.527 -0.000 0.000 0.297 210 F C 2.713 178.543 175.800 0.049 0.000 1.131 210 F CA 0.071 58.115 58.000 0.072 0.000 1.426 210 F CB 0.040 39.096 39.000 0.093 0.000 1.116 210 F HN 0.218 nan 8.300 nan 0.000 0.583 211 A N 0.289 123.213 122.820 0.174 0.000 1.933 211 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 211 A C 2.486 180.119 177.584 0.080 0.000 1.175 211 A CA 1.499 53.604 52.037 0.112 0.000 0.628 211 A CB -1.119 17.928 19.000 0.078 0.000 0.814 211 A HN 0.268 nan 8.150 nan 0.000 0.444 212 A N 1.005 123.857 122.820 0.054 0.000 1.958 212 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 212 A C 1.417 179.028 177.584 0.044 0.000 1.178 212 A CA 2.120 54.175 52.037 0.030 0.000 0.642 212 A CB -0.636 18.360 19.000 -0.007 0.000 0.816 212 A HN 0.701 nan 8.150 nan 0.000 0.453 213 D N -3.608 116.838 120.400 0.077 0.000 2.501 213 D HA 0.393 5.033 4.640 -0.000 0.000 0.226 213 D C 0.823 177.175 176.300 0.086 0.000 1.198 213 D CA 0.444 54.491 54.000 0.078 0.000 0.830 213 D CB -0.504 40.348 40.800 0.087 0.000 1.014 213 D HN 0.751 nan 8.370 nan 0.000 0.496 214 G N 0.973 109.825 108.800 0.086 0.000 2.176 214 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 214 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 214 G C 0.754 175.697 174.900 0.072 0.000 1.024 214 G CA 0.061 45.203 45.100 0.070 0.000 0.755 214 G HN 0.455 nan 8.290 nan 0.000 0.507 215 R N -0.605 119.966 120.500 0.118 0.000 2.577 215 R HA 0.514 4.854 4.340 -0.000 0.000 0.344 215 R C 2.395 178.748 176.300 0.090 0.000 1.037 215 R CA 0.483 56.627 56.100 0.073 0.000 1.102 215 R CB 0.243 30.575 30.300 0.053 0.000 1.313 215 R HN 0.391 nan 8.270 nan 0.000 0.561 216 A N 2.173 125.075 122.820 0.137 0.000 1.948 216 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 216 A C 1.641 179.276 177.584 0.085 0.000 1.177 216 A CA 2.041 54.162 52.037 0.141 0.000 0.636 216 A CB -0.263 18.807 19.000 0.117 0.000 0.815 216 A HN 0.408 nan 8.150 nan 0.000 0.449 217 D N -1.542 118.896 120.400 0.064 0.000 2.349 217 D HA -0.056 4.584 4.640 -0.000 0.000 0.224 217 D C 1.253 177.602 176.300 0.082 0.000 1.029 217 D CA 0.224 54.263 54.000 0.066 0.000 0.879 217 D CB -0.247 40.589 40.800 0.061 0.000 0.906 217 D HN 0.276 nan 8.370 nan 0.000 0.528 218 R N 0.116 120.636 120.500 0.034 0.000 2.312 218 R HA 0.192 4.532 4.340 -0.000 0.000 0.205 218 R C 0.307 176.654 176.300 0.078 0.000 0.904 218 R CA -0.146 55.973 56.100 0.031 0.000 1.052 218 R CB -0.050 30.130 30.300 -0.200 0.000 1.014 218 R HN 0.089 nan 8.270 nan 0.000 0.503 219 V N 4.177 124.101 119.914 0.017 0.000 2.370 219 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 219 V C 0.296 176.429 176.094 0.065 0.000 1.064 219 V CA -0.102 62.201 62.300 0.005 0.000 0.975 219 V CB 0.536 32.376 31.823 0.028 0.000 1.067 219 V HN 0.016 nan 8.190 nan 0.000 0.485 220 I N 5.201 125.832 120.570 0.101 0.000 2.281 220 I HA 0.318 4.487 4.170 -0.000 0.000 0.293 220 I C 1.086 177.230 176.117 0.044 0.000 1.085 220 I CA 0.248 61.606 61.300 0.098 0.000 1.257 220 I CB 0.625 38.716 38.000 0.151 0.000 1.430 220 I HN 0.561 nan 8.210 nan 0.000 0.489 221 G N 5.753 114.568 108.800 0.024 0.000 2.415 221 G HA2 0.457 4.417 3.960 -0.000 0.000 0.269 221 G HA3 0.457 4.417 3.960 -0.000 0.000 0.269 221 G C -0.441 174.476 174.900 0.028 0.000 1.209 221 G CA -0.228 44.872 45.100 -0.000 0.000 0.835 221 G HN 0.348 nan 8.290 nan 0.000 0.534 222 V N 2.586 122.515 119.914 0.025 0.000 2.378 222 V HA 0.175 4.295 4.120 -0.000 0.000 0.288 222 V C -0.210 175.930 176.094 0.077 0.000 1.016 222 V CA -0.850 61.495 62.300 0.077 0.000 0.840 222 V CB 1.457 33.316 31.823 0.059 0.000 0.994 222 V HN 0.893 nan 8.190 nan 0.000 0.431 223 D N 4.132 124.584 120.400 0.087 0.000 2.389 223 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 223 D C 0.583 176.947 176.300 0.108 0.000 1.128 223 D CA 0.464 54.509 54.000 0.076 0.000 0.884 223 D CB 1.772 42.601 40.800 0.047 0.000 1.194 223 D HN 0.661 nan 8.370 nan 0.000 0.441 224 A N 2.335 125.236 122.820 0.134 0.000 2.585 224 A HA 0.140 4.460 4.320 -0.000 0.000 0.266 224 A C 1.507 179.223 177.584 0.219 0.000 1.178 224 A CA 0.369 52.505 52.037 0.164 0.000 0.966 224 A CB -0.224 18.904 19.000 0.213 0.000 1.170 224 A HN 0.498 nan 8.150 nan 0.000 0.558 225 S N -0.897 114.898 115.700 0.158 0.000 2.446 225 S HA 0.356 4.826 4.470 -0.000 0.000 0.225 225 S C 1.425 176.082 174.600 0.096 0.000 1.016 225 S CA 1.279 59.548 58.200 0.114 0.000 0.943 225 S CB -0.036 63.160 63.200 -0.007 0.000 0.786 225 S HN 2.035 nan 8.310 nan 0.000 0.508 226 A N 0.368 123.229 122.820 0.068 0.000 3.021 226 A HA -0.176 4.144 4.320 -0.000 0.000 0.257 226 A C 0.403 177.992 177.584 0.008 0.000 1.277 226 A CA 1.336 53.397 52.037 0.040 0.000 1.012 226 A CB -2.356 16.680 19.000 0.060 0.000 1.147 226 A HN 0.619 nan 8.150 nan 0.000 0.861 227 K N -0.876 119.518 120.400 -0.008 0.000 3.029 227 K HA 0.282 4.602 4.320 -0.000 0.000 0.169 227 K C -2.025 174.556 176.600 -0.030 0.000 1.090 227 K CA -1.023 55.246 56.287 -0.031 0.000 0.883 227 K CB 1.664 34.131 32.500 -0.056 0.000 1.080 227 K HN 0.266 nan 8.250 nan 0.000 0.613 228 P HA -0.274 nan 4.420 nan 0.000 0.216 228 P C 1.166 178.451 177.300 -0.025 0.000 1.150 228 P CA 1.417 64.505 63.100 -0.020 0.000 0.843 228 P CB 0.392 32.080 31.700 -0.020 0.000 0.787 229 A N 0.290 123.093 122.820 -0.029 0.000 1.902 229 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 229 A C 2.404 179.967 177.584 -0.034 0.000 1.181 229 A CA 1.555 53.575 52.037 -0.029 0.000 0.623 229 A CB -1.261 17.721 19.000 -0.029 0.000 0.818 229 A HN 0.232 nan 8.150 nan 0.000 0.443 230 Q N -1.003 118.771 119.800 -0.043 0.000 2.046 230 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 230 Q C 2.174 178.142 176.000 -0.053 0.000 0.975 230 Q CA 1.799 57.570 55.803 -0.053 0.000 0.836 230 Q CB -0.527 28.168 28.738 -0.072 0.000 0.896 230 Q HN 0.614 nan 8.270 nan 0.000 0.428 231 T N 1.064 115.588 114.554 -0.050 0.000 2.746 231 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 231 T C 1.761 176.440 174.700 -0.035 0.000 1.039 231 T CA 1.281 63.354 62.100 -0.045 0.000 1.142 231 T CB -0.176 68.673 68.868 -0.033 0.000 0.866 231 T HN 0.251 nan 8.240 nan 0.000 0.444 232 R N 0.828 121.311 120.500 -0.027 0.000 2.096 232 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 232 R C 2.465 178.752 176.300 -0.021 0.000 1.127 232 R CA 1.343 57.431 56.100 -0.021 0.000 0.968 232 R CB -0.133 30.157 30.300 -0.016 0.000 0.861 232 R HN 0.264 nan 8.270 nan 0.000 0.440 233 E N 0.549 120.733 120.200 -0.026 0.000 2.150 233 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 233 E C 1.740 178.324 176.600 -0.027 0.000 0.985 233 E CA 1.339 57.724 56.400 -0.024 0.000 0.814 233 E CB 0.093 29.776 29.700 -0.027 0.000 0.752 233 E HN 0.333 nan 8.360 nan 0.000 0.466 234 Q N 0.461 120.240 119.800 -0.035 0.000 2.046 234 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 234 Q C 2.338 178.319 176.000 -0.031 0.000 0.975 234 Q CA 1.645 57.426 55.803 -0.038 0.000 0.836 234 Q CB -0.201 28.506 28.738 -0.051 0.000 0.896 234 Q HN 0.340 nan 8.270 nan 0.000 0.428 235 I N -0.297 120.254 120.570 -0.032 0.000 2.163 235 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 235 I C 2.070 178.177 176.117 -0.017 0.000 1.085 235 I CA 1.615 62.898 61.300 -0.029 0.000 1.347 235 I CB -0.553 37.430 38.000 -0.029 0.000 1.044 235 I HN 0.251 nan 8.210 nan 0.000 0.408 236 T N 0.291 114.837 114.554 -0.013 0.000 2.684 236 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 236 T C 1.980 176.677 174.700 -0.006 0.000 1.036 236 T CA 1.686 63.783 62.100 -0.006 0.000 1.148 236 T CB -0.366 68.499 68.868 -0.005 0.000 0.863 236 T HN 0.330 nan 8.240 nan 0.000 0.436 237 R N 0.757 121.250 120.500 -0.011 0.000 2.081 237 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 237 R C 2.375 178.670 176.300 -0.009 0.000 1.131 237 R CA 1.435 57.529 56.100 -0.010 0.000 0.960 237 R CB -0.475 29.816 30.300 -0.014 0.000 0.856 237 R HN 0.388 nan 8.270 nan 0.000 0.436 238 I N 0.854 121.417 120.570 -0.012 0.000 2.315 238 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 238 I C 2.557 178.668 176.117 -0.010 0.000 1.117 238 I CA 1.141 62.434 61.300 -0.011 0.000 1.404 238 I CB -0.326 37.665 38.000 -0.014 0.000 1.071 238 I HN 0.327 nan 8.210 nan 0.000 0.419 239 A N 0.888 123.704 122.820 -0.007 0.000 1.898 239 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 239 A C 2.406 179.990 177.584 0.001 0.000 1.181 239 A CA 1.386 53.422 52.037 -0.001 0.000 0.620 239 A CB -0.487 18.519 19.000 0.009 0.000 0.819 239 A HN 0.287 nan 8.150 nan 0.000 0.442 240 R N -0.514 119.987 120.500 0.002 0.000 2.073 240 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 240 R C 2.524 178.825 176.300 0.003 0.000 1.134 240 R CA 1.843 57.946 56.100 0.004 0.000 0.952 240 R CB -0.375 29.928 30.300 0.004 0.000 0.850 240 R HN 0.703 nan 8.270 nan 0.000 0.433 241 Q N -0.567 119.232 119.800 -0.001 0.000 2.084 241 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 241 Q C 1.974 177.969 176.000 -0.009 0.000 0.978 241 Q CA 1.842 57.644 55.803 -0.001 0.000 0.844 241 Q CB -0.092 28.644 28.738 -0.004 0.000 0.898 241 Q HN 0.281 nan 8.270 nan 0.000 0.426 242 T N 0.781 115.321 114.554 -0.023 0.000 2.857 242 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 242 T C 1.920 176.599 174.700 -0.035 0.000 1.048 242 T CA 1.002 63.071 62.100 -0.052 0.000 1.139 242 T CB -0.204 68.625 68.868 -0.064 0.000 0.874 242 T HN 0.392 nan 8.240 nan 0.000 0.455 243 A N 1.383 124.196 122.820 -0.011 0.000 1.933 243 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 243 A C 2.172 179.768 177.584 0.018 0.000 1.175 243 A CA 1.888 53.928 52.037 0.004 0.000 0.628 243 A CB -0.515 18.492 19.000 0.012 0.000 0.814 243 A HN 0.623 nan 8.150 nan 0.000 0.444 244 E N -0.358 119.854 120.200 0.021 0.000 2.072 244 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 244 E C 1.903 178.541 176.600 0.064 0.000 0.985 244 E CA 1.008 57.430 56.400 0.037 0.000 0.801 244 E CB -0.073 29.646 29.700 0.031 0.000 0.750 244 E HN 0.333 nan 8.360 nan 0.000 0.452 245 K N 0.360 120.794 120.400 0.058 0.000 2.103 245 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 245 K C 2.030 178.770 176.600 0.233 0.000 1.048 245 K CA 1.523 57.883 56.287 0.122 0.000 0.930 245 K CB -0.018 32.466 32.500 -0.027 0.000 0.716 245 K HN 0.309 nan 8.250 nan 0.000 0.444 246 V N -3.497 116.487 119.914 0.116 0.000 3.542 246 V HA 0.358 4.478 4.120 -0.000 0.000 0.296 246 V C 0.773 176.937 176.094 0.116 0.000 1.364 246 V CA 0.414 62.813 62.300 0.165 0.000 1.118 246 V CB -0.091 31.763 31.823 0.052 0.000 0.972 246 V HN 0.314 nan 8.190 nan 0.000 0.430 247 G N 0.939 109.792 108.800 0.089 0.000 2.198 247 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 247 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 247 G C -0.293 174.631 174.900 0.041 0.000 1.042 247 G CA 0.353 45.489 45.100 0.060 0.000 0.791 247 G HN 0.830 nan 8.290 nan 0.000 0.502 248 L N 0.079 121.323 121.223 0.034 0.000 2.453 248 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 248 L C 1.041 177.926 176.870 0.025 0.000 1.182 248 L CA 0.423 55.279 54.840 0.026 0.000 0.858 248 L CB 0.369 42.442 42.059 0.022 0.000 1.120 248 L HN 0.321 nan 8.230 nan 0.000 0.474 249 E N 5.733 125.946 120.200 0.023 0.000 2.320 249 E HA 0.231 4.581 4.350 -0.000 0.000 0.234 249 E C -0.327 176.285 176.600 0.021 0.000 1.290 249 E CA -0.085 56.327 56.400 0.021 0.000 1.545 249 E CB 0.099 29.811 29.700 0.019 0.000 1.379 249 E HN 0.434 nan 8.360 nan 0.000 0.437 250 R N 0.631 121.144 120.500 0.022 0.000 2.690 250 R HA 0.146 4.486 4.340 -0.000 0.000 0.269 250 R C -1.705 174.608 176.300 0.021 0.000 1.037 250 R CA -0.677 55.436 56.100 0.022 0.000 0.877 250 R CB 1.358 31.673 30.300 0.024 0.000 1.255 250 R HN -0.042 nan 8.270 nan 0.000 0.467 251 D N 2.399 122.811 120.400 0.020 0.000 2.253 251 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 251 D C 0.097 176.409 176.300 0.021 0.000 1.049 251 D CA -0.223 53.788 54.000 0.019 0.000 0.929 251 D CB 1.140 41.949 40.800 0.016 0.000 1.176 251 D HN 0.262 nan 8.370 nan 0.000 0.437 252 I N 2.062 122.644 120.570 0.020 0.000 2.371 252 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 252 I C 0.541 176.670 176.117 0.019 0.000 1.028 252 I CA -0.290 61.023 61.300 0.023 0.000 1.345 252 I CB 0.390 38.403 38.000 0.021 0.000 1.407 252 I HN 0.136 nan 8.210 nan 0.000 0.501 253 M N 5.714 125.327 119.600 0.022 0.000 2.598 253 M HA 0.429 4.909 4.480 -0.000 0.000 0.317 253 M C 1.319 177.630 176.300 0.018 0.000 1.201 253 M CA -0.634 54.676 55.300 0.018 0.000 0.971 253 M CB 0.917 33.528 32.600 0.019 0.000 1.657 253 M HN 0.432 nan 8.290 nan 0.000 0.470 254 R N 0.680 121.188 120.500 0.014 0.000 2.211 254 R HA -0.110 4.230 4.340 -0.000 0.000 0.240 254 R C 1.775 178.085 176.300 0.017 0.000 1.144 254 R CA 1.550 57.657 56.100 0.012 0.000 0.992 254 R CB -0.371 29.934 30.300 0.007 0.000 0.869 254 R HN 0.821 nan 8.270 nan 0.000 0.462 255 A N 1.058 123.891 122.820 0.020 0.000 2.067 255 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 255 A C 1.222 178.826 177.584 0.033 0.000 1.158 255 A CA 1.273 53.325 52.037 0.025 0.000 0.661 255 A CB -0.024 18.991 19.000 0.026 0.000 0.801 255 A HN 0.158 nan 8.150 nan 0.000 0.452 256 D N -0.616 119.805 120.400 0.034 0.000 2.355 256 D HA 0.090 4.729 4.640 -0.000 0.000 0.218 256 D C -0.119 176.207 176.300 0.043 0.000 1.004 256 D CA 0.534 54.560 54.000 0.044 0.000 0.880 256 D CB 0.353 41.181 40.800 0.046 0.000 0.911 256 D HN 0.176 nan 8.370 nan 0.000 0.528 257 V N 2.105 122.038 119.914 0.032 0.000 2.293 257 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 257 V C 0.068 176.176 176.094 0.024 0.000 1.021 257 V CA -0.681 61.634 62.300 0.026 0.000 0.815 257 V CB 1.905 33.737 31.823 0.014 0.000 1.025 257 V HN -0.245 nan 8.190 nan 0.000 0.448 258 V N 6.570 126.503 119.914 0.031 0.000 2.350 258 V HA 0.505 4.625 4.120 -0.000 0.000 0.276 258 V C -0.352 175.758 176.094 0.025 0.000 1.028 258 V CA -0.482 61.838 62.300 0.033 0.000 0.860 258 V CB 1.536 33.391 31.823 0.053 0.000 0.990 258 V HN 0.644 nan 8.190 nan 0.000 0.453 259 L N 4.506 125.740 121.223 0.018 0.000 2.415 259 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 259 L C -0.415 176.468 176.870 0.022 0.000 0.984 259 L CA 0.000 54.851 54.840 0.018 0.000 0.853 259 L CB 1.453 43.515 42.059 0.006 0.000 1.215 259 L HN 0.620 nan 8.230 nan 0.000 0.419 260 D N 2.881 123.309 120.400 0.047 0.000 2.389 260 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 260 D C 0.355 176.679 176.300 0.040 0.000 1.128 260 D CA 0.230 54.265 54.000 0.058 0.000 0.884 260 D CB 1.292 42.189 40.800 0.162 0.000 1.194 260 D HN 0.705 nan 8.370 nan 0.000 0.441 261 E N 2.278 122.454 120.200 -0.040 0.000 2.473 261 E HA 0.051 4.401 4.350 -0.000 0.000 0.204 261 E C 1.436 177.934 176.600 -0.171 0.000 0.994 261 E CA -0.142 56.218 56.400 -0.067 0.000 0.945 261 E CB 0.527 30.187 29.700 -0.067 0.000 0.990 261 E HN 0.362 nan 8.360 nan 0.000 0.493 262 R N 0.231 120.509 120.500 -0.371 0.000 2.293 262 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 262 R C 0.653 176.434 176.300 -0.865 0.000 1.091 262 R CA 0.948 56.623 56.100 -0.709 0.000 1.004 262 R CB -0.080 29.580 30.300 -1.068 0.000 0.865 262 R HN 0.129 nan 8.270 nan 0.000 0.469 263 F N -1.383 118.488 119.950 -0.131 0.000 2.688 263 F HA 0.373 4.900 4.527 -0.000 0.000 0.310 263 F C 1.674 177.442 175.800 -0.053 0.000 1.098 263 F CA -0.376 57.525 58.000 -0.165 0.000 1.228 263 F CB 0.395 39.235 39.000 -0.267 0.000 1.042 263 F HN -0.085 nan 8.300 nan 0.000 0.557 264 A N 0.418 123.285 122.820 0.079 0.000 2.072 264 A HA 0.342 4.662 4.320 -0.000 0.000 0.216 264 A C 1.807 179.419 177.584 0.047 0.000 1.156 264 A CA 0.646 52.727 52.037 0.072 0.000 0.701 264 A CB -0.966 18.069 19.000 0.057 0.000 0.816 264 A HN 0.276 nan 8.150 nan 0.000 0.458 265 G N -0.189 108.628 108.800 0.027 0.000 2.699 265 G HA2 0.336 4.296 3.960 -0.000 0.000 0.246 265 G HA3 0.336 4.296 3.960 -0.000 0.000 0.246 265 G C -1.009 173.904 174.900 0.021 0.000 1.219 265 G CA -0.206 44.904 45.100 0.018 0.000 0.866 265 G HN 0.183 nan 8.290 nan 0.000 0.572 266 P HA 0.076 nan 4.420 nan 0.000 0.230 266 P C 0.210 177.520 177.300 0.017 0.000 1.168 266 P CA 0.907 64.013 63.100 0.010 0.000 0.793 266 P CB 0.760 32.466 31.700 0.010 0.000 0.851 267 E N -2.182 118.029 120.200 0.018 0.000 2.445 267 E HA 0.234 4.584 4.350 -0.000 0.000 0.279 267 E C -1.322 175.305 176.600 0.046 0.000 1.018 267 E CA -1.036 55.391 56.400 0.045 0.000 0.816 267 E CB 1.018 30.749 29.700 0.051 0.000 1.356 267 E HN -0.142 nan 8.360 nan 0.000 0.462 268 Y N 0.542 120.838 120.300 -0.006 0.000 2.511 268 Y HA 0.281 4.831 4.550 -0.000 0.000 0.332 268 Y C 1.171 177.068 175.900 -0.006 0.000 1.177 268 Y CA 1.718 59.807 58.100 -0.018 0.000 1.422 268 Y CB 0.539 39.001 38.460 0.003 0.000 1.271 268 Y HN 0.722 nan 8.280 nan 0.000 0.550 269 G N 4.524 112.714 108.800 -1.016 0.000 2.184 269 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 269 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 269 G C -0.491 174.219 174.900 -0.317 0.000 0.975 269 G CA 0.299 44.964 45.100 -0.725 0.000 0.642 269 G HN 0.700 nan 8.290 nan 0.000 0.536 270 L N 1.949 123.028 121.223 -0.239 0.000 2.356 270 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 270 L C -2.040 174.737 176.870 -0.154 0.000 0.996 270 L CA -2.338 52.412 54.840 -0.151 0.000 0.822 270 L CB 2.526 44.561 42.059 -0.041 0.000 1.256 270 L HN -0.073 nan 8.230 nan 0.000 0.413 271 P HA 0.171 nan 4.420 nan 0.000 0.276 271 P C -1.500 175.765 177.300 -0.058 0.000 1.244 271 P CA -0.496 62.525 63.100 -0.132 0.000 0.801 271 P CB 1.155 32.742 31.700 -0.187 0.000 1.006 272 N N 0.698 119.391 118.700 -0.012 0.000 2.525 272 N HA 0.156 4.896 4.740 -0.000 0.000 0.288 272 N C 0.576 176.075 175.510 -0.019 0.000 1.242 272 N CA -0.609 52.446 53.050 0.008 0.000 0.905 272 N CB 1.065 39.588 38.487 0.060 0.000 1.258 272 N HN 0.257 nan 8.380 nan 0.000 0.551 273 E N 0.261 120.449 120.200 -0.021 0.000 2.204 273 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 273 E C 1.755 178.298 176.600 -0.096 0.000 0.990 273 E CA 1.184 57.554 56.400 -0.052 0.000 0.821 273 E CB -0.702 28.978 29.700 -0.034 0.000 0.750 273 E HN 0.867 nan 8.360 nan 0.000 0.477 274 G N 0.675 109.412 108.800 -0.106 0.000 2.408 274 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 274 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 274 G C 1.673 176.225 174.900 -0.580 0.000 1.150 274 G CA 1.283 46.135 45.100 -0.414 0.000 0.776 274 G HN 0.234 nan 8.290 nan 0.000 0.542 275 T N 1.876 116.312 114.554 -0.197 0.000 2.652 275 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 275 T C 2.419 177.069 174.700 -0.084 0.000 1.039 275 T CA 1.189 63.248 62.100 -0.068 0.000 1.153 275 T CB -0.349 68.522 68.868 0.006 0.000 0.863 275 T HN 0.163 nan 8.240 nan 0.000 0.428 276 L N 0.747 121.930 121.223 -0.067 0.000 2.012 276 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 276 L C 2.855 179.717 176.870 -0.015 0.000 1.073 276 L CA 1.751 56.589 54.840 -0.004 0.000 0.748 276 L CB -0.661 41.349 42.059 -0.083 0.000 0.891 276 L HN 0.384 nan 8.230 nan 0.000 0.431 277 E N 0.502 120.647 120.200 -0.090 0.000 2.077 277 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 277 E C 2.226 178.763 176.600 -0.106 0.000 0.989 277 E CA 1.268 57.612 56.400 -0.092 0.000 0.800 277 E CB -0.008 29.622 29.700 -0.116 0.000 0.746 277 E HN 0.447 nan 8.360 nan 0.000 0.452 278 A N 0.972 123.695 122.820 -0.162 0.000 1.902 278 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 278 A C 2.173 179.698 177.584 -0.099 0.000 1.181 278 A CA 1.356 53.312 52.037 -0.135 0.000 0.623 278 A CB -0.595 18.324 19.000 -0.135 0.000 0.818 278 A HN 0.355 nan 8.150 nan 0.000 0.443 279 I N -1.114 119.419 120.570 -0.062 0.000 2.179 279 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 279 I C 2.821 178.900 176.117 -0.063 0.000 1.088 279 I CA 1.444 62.711 61.300 -0.055 0.000 1.357 279 I CB -0.296 37.707 38.000 0.006 0.000 1.051 279 I HN 0.281 nan 8.210 nan 0.000 0.409 280 R N 0.387 120.872 120.500 -0.025 0.000 2.073 280 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 280 R C 2.380 178.632 176.300 -0.081 0.000 1.134 280 R CA 1.297 57.377 56.100 -0.034 0.000 0.952 280 R CB -0.454 29.847 30.300 0.001 0.000 0.850 280 R HN 0.337 nan 8.270 nan 0.000 0.433 281 L N 0.221 121.382 121.223 -0.103 0.000 2.012 281 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 281 L C 2.528 179.296 176.870 -0.169 0.000 1.073 281 L CA 1.619 56.364 54.840 -0.160 0.000 0.748 281 L CB -0.381 41.580 42.059 -0.163 0.000 0.891 281 L HN 0.452 nan 8.230 nan 0.000 0.431 282 C N -0.225 118.987 119.300 -0.146 0.000 2.446 282 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 282 C C 3.030 177.949 174.990 -0.117 0.000 1.275 282 C CA 0.858 59.788 59.018 -0.147 0.000 1.727 282 C CB -0.889 26.747 27.740 -0.174 0.000 2.010 282 C HN 0.644 nan 8.230 nan 0.000 0.486 283 A N 0.421 123.178 122.820 -0.104 0.000 1.930 283 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 283 A C 2.266 179.802 177.584 -0.080 0.000 1.175 283 A CA 1.365 53.351 52.037 -0.085 0.000 0.627 283 A CB -0.555 18.390 19.000 -0.092 0.000 0.815 283 A HN 0.751 nan 8.150 nan 0.000 0.443 284 R N -0.581 119.864 120.500 -0.092 0.000 2.236 284 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 284 R C 1.935 178.179 176.300 -0.093 0.000 1.036 284 R CA 1.445 57.495 56.100 -0.085 0.000 1.001 284 R CB -0.214 30.035 30.300 -0.085 0.000 0.896 284 R HN 0.729 nan 8.270 nan 0.000 0.464 285 T N -2.485 111.999 114.554 -0.116 0.000 3.023 285 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 285 T C 1.420 176.077 174.700 -0.072 0.000 1.050 285 T CA 0.168 62.204 62.100 -0.107 0.000 1.088 285 T CB 0.415 69.190 68.868 -0.156 0.000 0.946 285 T HN -0.012 nan 8.240 nan 0.000 0.480 286 E N 0.620 120.779 120.200 -0.069 0.000 2.541 286 E HA 0.285 4.635 4.350 -0.000 0.000 0.219 286 E C 1.447 178.027 176.600 -0.034 0.000 0.922 286 E CA 0.554 56.925 56.400 -0.048 0.000 1.095 286 E CB 0.814 30.482 29.700 -0.052 0.000 1.112 286 E HN 0.598 nan 8.360 nan 0.000 0.516 287 G N 2.580 111.356 108.800 -0.041 0.000 2.143 287 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 287 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 287 G C 0.212 175.098 174.900 -0.023 0.000 0.991 287 G CA 0.814 45.895 45.100 -0.032 0.000 0.689 287 G HN 0.273 nan 8.290 nan 0.000 0.522 288 M N 1.061 120.649 119.600 -0.020 0.000 2.101 288 M HA 0.687 5.167 4.480 -0.000 0.000 0.340 288 M C 0.073 176.383 176.300 0.018 0.000 1.057 288 M CA -0.808 54.501 55.300 0.015 0.000 0.984 288 M CB 0.568 33.193 32.600 0.043 0.000 1.560 288 M HN 0.098 nan 8.290 nan 0.000 0.435 289 L N 4.479 125.724 121.223 0.036 0.000 2.395 289 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 289 L C 0.358 177.292 176.870 0.107 0.000 1.133 289 L CA -0.353 54.493 54.840 0.011 0.000 0.812 289 L CB 1.445 43.478 42.059 -0.043 0.000 1.125 289 L HN 0.756 nan 8.230 nan 0.000 0.452 290 T N -2.576 111.967 114.554 -0.018 0.000 2.901 290 T HA 0.491 4.841 4.350 -0.000 0.000 0.293 290 T C -1.042 173.618 174.700 -0.067 0.000 1.084 290 T CA -1.058 61.010 62.100 -0.053 0.000 1.008 290 T CB 2.219 71.011 68.868 -0.126 0.000 1.170 290 T HN 0.620 nan 8.240 nan 0.000 0.509 291 D N -0.088 120.288 120.400 -0.040 0.000 2.384 291 D HA 0.389 5.029 4.640 -0.000 0.000 0.250 291 D C -2.279 173.960 176.300 -0.102 0.000 1.029 291 D CA -2.148 51.814 54.000 -0.064 0.000 0.990 291 D CB 1.639 42.433 40.800 -0.010 0.000 1.175 291 D HN 0.250 nan 8.370 nan 0.000 0.532 292 P HA 0.038 nan 4.420 nan 0.000 0.241 292 P C 1.224 178.286 177.300 -0.396 0.000 1.191 292 P CA 0.213 63.123 63.100 -0.317 0.000 0.771 292 P CB 0.419 31.772 31.700 -0.578 0.000 0.929 293 V N -2.402 117.269 119.914 -0.404 0.000 2.581 293 V HA -0.044 4.076 4.120 -0.000 0.000 0.240 293 V C 1.633 177.427 176.094 -0.500 0.000 1.054 293 V CA 1.593 63.557 62.300 -0.561 0.000 1.076 293 V CB -0.741 30.635 31.823 -0.745 0.000 0.748 293 V HN -0.027 nan 8.190 nan 0.000 0.474 294 Y N -0.290 119.990 120.300 -0.034 0.000 2.972 294 Y HA 0.248 4.798 4.550 -0.000 0.000 0.211 294 Y C 2.511 178.405 175.900 -0.009 0.000 0.969 294 Y CA -0.005 58.100 58.100 0.008 0.000 1.574 294 Y CB -0.596 37.882 38.460 0.029 0.000 1.364 294 Y HN -0.052 nan 8.280 nan 0.000 0.467 295 E N 0.537 120.837 120.200 0.168 0.000 2.118 295 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 295 E C 2.353 178.985 176.600 0.052 0.000 0.992 295 E CA 1.252 57.689 56.400 0.063 0.000 0.804 295 E CB -0.966 28.668 29.700 -0.109 0.000 0.741 295 E HN 0.598 nan 8.360 nan 0.000 0.458 296 G N 1.473 110.278 108.800 0.008 0.000 2.432 296 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 296 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 296 G C 1.586 176.514 174.900 0.046 0.000 1.135 296 G CA 0.753 45.850 45.100 -0.006 0.000 0.767 296 G HN 0.253 nan 8.290 nan 0.000 0.550 297 K N 0.812 121.252 120.400 0.067 0.000 2.103 297 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 297 K C 2.977 179.613 176.600 0.059 0.000 1.052 297 K CA 1.332 57.685 56.287 0.109 0.000 0.945 297 K CB -0.076 32.485 32.500 0.103 0.000 0.722 297 K HN 0.452 nan 8.250 nan 0.000 0.443 298 S N 1.026 116.774 115.700 0.080 0.000 2.387 298 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 298 S C 2.019 176.709 174.600 0.150 0.000 1.026 298 S CA 0.877 59.127 58.200 0.083 0.000 0.972 298 S CB -0.182 63.067 63.200 0.082 0.000 0.814 298 S HN 0.122 nan 8.310 nan 0.000 0.477 299 M N 2.304 121.995 119.600 0.152 0.000 2.086 299 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 299 M C 1.968 178.229 176.300 -0.065 0.000 1.067 299 M CA 1.912 57.175 55.300 -0.061 0.000 1.116 299 M CB -1.234 31.242 32.600 -0.207 0.000 1.348 299 M HN 0.600 nan 8.290 nan 0.000 0.407 300 H N -1.118 117.844 119.070 -0.180 0.000 2.319 300 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 300 H C 1.847 176.828 175.328 -0.578 0.000 1.097 300 H CA 1.355 57.259 56.048 -0.241 0.000 1.285 300 H CB -0.358 29.334 29.762 -0.117 0.000 1.368 300 H HN 0.516 nan 8.280 nan 0.000 0.495 301 G N 0.770 108.994 108.800 -0.958 0.000 2.459 301 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 301 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 301 G C 1.832 176.348 174.900 -0.639 0.000 1.183 301 G CA 0.866 44.925 45.100 -1.734 0.000 0.776 301 G HN 0.473 nan 8.290 nan 0.000 0.552 302 M N -0.061 119.403 119.600 -0.226 0.000 2.108 302 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 302 M C 2.502 178.829 176.300 0.044 0.000 1.066 302 M CA 1.493 56.816 55.300 0.039 0.000 1.107 302 M CB -0.225 32.453 32.600 0.130 0.000 1.356 302 M HN 0.266 nan 8.290 nan 0.000 0.406 303 I N -0.048 120.506 120.570 -0.025 0.000 2.226 303 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 303 I C 2.299 178.446 176.117 0.050 0.000 1.100 303 I CA 1.308 62.620 61.300 0.020 0.000 1.374 303 I CB -0.414 37.592 38.000 0.010 0.000 1.057 303 I HN 0.324 nan 8.210 nan 0.000 0.413 304 E N 0.890 121.108 120.200 0.030 0.000 2.051 304 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 304 E C 2.213 178.852 176.600 0.065 0.000 0.991 304 E CA 1.668 58.129 56.400 0.102 0.000 0.799 304 E CB -0.159 29.660 29.700 0.199 0.000 0.748 304 E HN 0.308 nan 8.360 nan 0.000 0.449 305 M N -0.849 118.749 119.600 -0.004 0.000 2.080 305 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 305 M C 2.190 178.469 176.300 -0.035 0.000 1.068 305 M CA 1.342 56.573 55.300 -0.114 0.000 1.109 305 M CB -0.327 32.069 32.600 -0.341 0.000 1.342 305 M HN 0.033 nan 8.290 nan 0.000 0.405 306 V N 0.017 120.018 119.914 0.145 0.000 2.287 306 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 306 V C 2.381 178.525 176.094 0.084 0.000 1.053 306 V CA 2.077 64.493 62.300 0.194 0.000 1.027 306 V CB -0.813 31.112 31.823 0.171 0.000 0.646 306 V HN 0.459 nan 8.190 nan 0.000 0.447 307 R N 0.361 120.900 120.500 0.065 0.000 2.105 307 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 307 R C 1.929 178.247 176.300 0.030 0.000 1.135 307 R CA 1.755 57.883 56.100 0.046 0.000 0.967 307 R CB -0.206 30.130 30.300 0.059 0.000 0.861 307 R HN 0.534 nan 8.270 nan 0.000 0.442 308 N N -0.434 118.279 118.700 0.022 0.000 2.521 308 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 308 N C 0.774 176.276 175.510 -0.014 0.000 1.146 308 N CA 1.138 54.190 53.050 0.002 0.000 0.893 308 N CB 0.642 39.125 38.487 -0.007 0.000 0.975 308 N HN 0.487 nan 8.380 nan 0.000 0.451 309 G N 1.165 109.962 108.800 -0.004 0.000 2.153 309 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 309 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 309 G C 0.730 175.608 174.900 -0.036 0.000 0.994 309 G CA 0.467 45.569 45.100 0.002 0.000 0.698 309 G HN 0.437 nan 8.290 nan 0.000 0.521 310 E N -1.223 118.901 120.200 -0.125 0.000 2.333 310 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 310 E C 0.285 176.686 176.600 -0.332 0.000 1.007 310 E CA 0.324 56.574 56.400 -0.249 0.000 0.845 310 E CB 0.053 29.536 29.700 -0.362 0.000 0.766 310 E HN 0.537 nan 8.360 nan 0.000 0.507 311 F N 0.998 120.886 119.950 -0.104 0.000 2.408 311 F HA 0.267 4.794 4.527 -0.000 0.000 0.344 311 F C -1.985 173.796 175.800 -0.032 0.000 1.112 311 F CA -3.292 54.621 58.000 -0.145 0.000 1.096 311 F CB 0.659 39.571 39.000 -0.147 0.000 1.129 311 F HN -0.249 nan 8.300 nan 0.000 0.486 312 P HA -0.015 nan 4.420 nan 0.000 0.268 312 P C -0.381 177.015 177.300 0.161 0.000 1.204 312 P CA -0.199 63.010 63.100 0.181 0.000 0.768 312 P CB 0.433 32.262 31.700 0.214 0.000 0.842 313 E N 1.828 122.090 120.200 0.103 0.000 2.529 313 E HA 0.113 4.463 4.350 -0.000 0.000 0.259 313 E C 1.156 177.808 176.600 0.087 0.000 0.966 313 E CA 1.159 57.601 56.400 0.069 0.000 0.937 313 E CB -0.376 29.350 29.700 0.044 0.000 0.923 313 E HN 0.768 nan 8.360 nan 0.000 0.468 314 G N 2.959 111.804 108.800 0.075 0.000 2.213 314 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 314 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 314 G C 0.237 175.275 174.900 0.232 0.000 0.991 314 G CA 0.125 45.322 45.100 0.163 0.000 0.629 314 G HN 0.576 nan 8.290 nan 0.000 0.517 315 S N 1.047 116.861 115.700 0.190 0.000 2.568 315 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 315 S C 0.608 175.345 174.600 0.229 0.000 1.338 315 S CA 0.071 58.406 58.200 0.225 0.000 1.045 315 S CB 0.712 64.066 63.200 0.256 0.000 0.873 315 S HN 0.489 nan 8.310 nan 0.000 0.516 316 R N 1.572 122.220 120.500 0.246 0.000 2.310 316 R HA 0.457 4.797 4.340 -0.000 0.000 0.324 316 R C -1.400 175.100 176.300 0.333 0.000 0.955 316 R CA -0.521 55.787 56.100 0.346 0.000 0.830 316 R CB 1.238 31.662 30.300 0.208 0.000 1.154 316 R HN 0.327 nan 8.270 nan 0.000 0.458 317 V N 4.877 124.948 119.914 0.261 0.000 2.384 317 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 317 V C -0.409 175.793 176.094 0.181 0.000 1.020 317 V CA -0.885 61.465 62.300 0.082 0.000 0.850 317 V CB 1.633 33.256 31.823 -0.334 0.000 0.987 317 V HN 0.501 nan 8.190 nan 0.000 0.436 318 L N 6.329 127.565 121.223 0.022 0.000 2.259 318 L HA 0.447 4.787 4.340 -0.000 0.000 0.288 318 L C -0.664 176.234 176.870 0.047 0.000 1.051 318 L CA -0.224 54.533 54.840 -0.139 0.000 0.824 318 L CB 0.456 42.145 42.059 -0.617 0.000 1.206 318 L HN 0.650 nan 8.230 nan 0.000 0.429 319 Y N 4.774 125.091 120.300 0.030 0.000 2.335 319 Y HA 0.547 5.097 4.550 -0.000 0.000 0.331 319 Y C 0.137 176.096 175.900 0.097 0.000 1.094 319 Y CA -0.398 57.733 58.100 0.051 0.000 1.253 319 Y CB 0.959 39.448 38.460 0.049 0.000 1.203 319 Y HN 0.733 nan 8.280 nan 0.000 0.508 320 A N 6.480 129.032 122.820 -0.446 0.000 2.260 320 A HA 0.212 4.532 4.320 -0.000 0.000 0.312 320 A C -1.170 176.181 177.584 -0.387 0.000 1.321 320 A CA -0.544 51.370 52.037 -0.205 0.000 0.928 320 A CB -0.538 18.340 19.000 -0.203 0.000 1.158 320 A HN 0.972 nan 8.150 nan 0.000 0.542 321 H N 3.591 122.612 119.070 -0.082 0.000 2.761 321 H HA 0.385 4.941 4.556 -0.000 0.000 0.284 321 H C 0.426 175.782 175.328 0.047 0.000 1.105 321 H CA -0.703 55.386 56.048 0.068 0.000 1.352 321 H CB 0.479 30.424 29.762 0.306 0.000 1.423 321 H HN 0.654 nan 8.280 nan 0.000 0.464 322 L N 4.434 125.787 121.223 0.218 0.000 2.478 322 L HA 0.193 4.533 4.340 -0.000 0.000 0.223 322 L C 1.471 178.458 176.870 0.195 0.000 1.140 322 L CA 0.637 55.556 54.840 0.132 0.000 0.842 322 L CB -0.400 41.614 42.059 -0.075 0.000 0.953 322 L HN 1.000 nan 8.230 nan 0.000 0.452 323 G N -0.800 108.242 108.800 0.403 0.000 2.408 323 G HA2 0.105 4.065 3.960 -0.000 0.000 0.204 323 G HA3 0.105 4.065 3.960 -0.000 0.000 0.204 323 G C 0.506 175.549 174.900 0.238 0.000 1.186 323 G CA -0.475 44.772 45.100 0.245 0.000 1.139 323 G HN 0.437 nan 8.290 nan 0.000 0.563 324 G N -2.150 106.736 108.800 0.143 0.000 2.176 324 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.253 324 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.253 324 G C 1.551 176.510 174.900 0.099 0.000 0.979 324 G CA 1.524 46.715 45.100 0.151 0.000 0.641 324 G HN 1.852 nan 8.290 nan 0.000 0.530 325 V N 1.533 121.479 119.914 0.054 0.000 2.392 325 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 325 V C 0.762 176.808 176.094 -0.080 0.000 1.059 325 V CA 2.690 64.974 62.300 -0.026 0.000 1.051 325 V CB -1.014 30.769 31.823 -0.067 0.000 0.658 325 V HN 0.416 nan 8.190 nan 0.000 0.455 326 P HA -0.135 nan 4.420 nan 0.000 0.221 326 P C 1.449 178.750 177.300 0.001 0.000 1.145 326 P CA 1.596 64.635 63.100 -0.103 0.000 0.795 326 P CB -0.129 31.512 31.700 -0.098 0.000 0.775 327 A N -0.894 121.955 122.820 0.050 0.000 2.172 327 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 327 A C 1.902 179.619 177.584 0.222 0.000 1.154 327 A CA 0.851 52.962 52.037 0.123 0.000 0.701 327 A CB -1.405 17.692 19.000 0.163 0.000 0.789 327 A HN 0.078 nan 8.150 nan 0.000 0.465 328 L N 0.817 122.113 121.223 0.121 0.000 2.129 328 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 328 L C 1.904 178.915 176.870 0.235 0.000 1.087 328 L CA 1.594 56.517 54.840 0.139 0.000 0.757 328 L CB -1.129 40.889 42.059 -0.068 0.000 0.896 328 L HN 0.451 nan 8.230 nan 0.000 0.434 329 N N -0.472 118.316 118.700 0.146 0.000 2.289 329 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 329 N C 1.622 177.236 175.510 0.174 0.000 1.016 329 N CA 1.312 54.443 53.050 0.135 0.000 0.872 329 N CB -0.170 38.359 38.487 0.071 0.000 0.973 329 N HN 0.457 nan 8.380 nan 0.000 0.433 330 G N -1.269 107.643 108.800 0.187 0.000 2.920 330 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 330 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 330 G C 0.178 175.144 174.900 0.111 0.000 1.159 330 G CA 0.048 45.239 45.100 0.152 0.000 0.784 330 G HN 0.298 nan 8.290 nan 0.000 0.535 331 Y N 0.712 121.224 120.300 0.353 0.000 2.699 331 Y HA 0.178 4.728 4.550 -0.000 0.000 0.282 331 Y C 2.140 178.268 175.900 0.380 0.000 1.058 331 Y CA -0.405 57.914 58.100 0.365 0.000 1.194 331 Y CB 0.336 38.948 38.460 0.253 0.000 1.193 331 Y HN 0.215 nan 8.280 nan 0.000 0.562 332 S N -0.643 115.299 115.700 0.404 0.000 2.370 332 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 332 S C 1.912 176.700 174.600 0.313 0.000 1.033 332 S CA 1.267 59.670 58.200 0.338 0.000 1.011 332 S CB -0.720 62.622 63.200 0.237 0.000 0.852 332 S HN 0.487 nan 8.310 nan 0.000 0.457 333 F N 2.322 122.364 119.950 0.153 0.000 2.126 333 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 333 F C 2.021 177.846 175.800 0.042 0.000 1.096 333 F CA 1.210 59.262 58.000 0.086 0.000 1.255 333 F CB -0.381 38.651 39.000 0.053 0.000 0.997 333 F HN 0.161 nan 8.300 nan 0.000 0.479 334 I N -1.024 119.601 120.570 0.091 0.000 2.335 334 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 334 I C 1.230 177.097 176.117 -0.416 0.000 1.129 334 I CA 1.259 62.425 61.300 -0.223 0.000 1.402 334 I CB -0.429 37.347 38.000 -0.374 0.000 1.069 334 I HN 0.039 nan 8.210 nan 0.000 0.424 335 F N 0.628 120.580 119.950 0.003 0.000 2.641 335 F HA 0.163 4.690 4.527 -0.000 0.000 0.302 335 F C 2.077 177.840 175.800 -0.061 0.000 1.098 335 F CA -0.346 57.638 58.000 -0.026 0.000 1.318 335 F CB -0.385 38.621 39.000 0.010 0.000 1.035 335 F HN -0.012 nan 8.300 nan 0.000 0.551 336 R N -0.127 120.366 120.500 -0.011 0.000 2.159 336 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 336 R C 0.102 176.375 176.300 -0.046 0.000 1.131 336 R CA 1.916 57.980 56.100 -0.059 0.000 0.982 336 R CB -0.414 29.750 30.300 -0.227 0.000 0.868 336 R HN 0.164 nan 8.270 nan 0.000 0.453 337 D N 0.265 120.632 120.400 -0.054 0.000 2.501 337 D HA 0.246 4.886 4.640 -0.000 0.000 0.224 337 D C 0.330 176.633 176.300 0.005 0.000 1.202 337 D CA 0.778 54.757 54.000 -0.035 0.000 0.829 337 D CB 1.295 42.057 40.800 -0.064 0.000 1.023 337 D HN 0.485 nan 8.370 nan 0.000 0.499 338 G N 0.000 108.834 108.800 0.056 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.151 45.100 0.085 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925