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 3pki_1_B DATA FIRST_RESID 12 DATA SEQUENCE DKGKCGLPEI FDPPEELERK VWELARLVWQ SSSVVFHTGA GISTASGIPD DATA SEQUENCE FRGPHGVWTM EERGLAPKFD TTFESARPTQ THMALVQLER VGLLRFLVSQ DATA SEQUENCE NVDGLHVRSG FPRDKLAELH GNMFVEECAK CKTQYVRDTV VGTMGLKATG DATA SEQUENCE RLCTVXXXXX XXXCRGELRD TILDWEDSLP DRDLALADEA SRNADLSITL DATA SEQUENCE GTSLQIRPSG NLPLATKRRG GRLVIVNLQP TKHDRHADLR IHGYVDEVMT DATA SEQUENCE RLMEHLGLEI PAWDGPRVLE RALPPLPRPP TPKL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.053 176.300 -0.412 0.000 2.045 12 D CA 0.000 53.757 54.000 -0.406 0.000 0.868 12 D CB 0.000 40.669 40.800 -0.219 0.000 0.688 13 K N 1.781 121.958 120.400 -0.372 0.000 2.404 13 K HA 0.483 4.802 4.320 -0.000 0.000 0.194 13 K C 1.208 177.810 176.600 0.003 0.000 1.023 13 K CA 0.272 56.383 56.287 -0.293 0.000 1.094 13 K CB 0.478 32.658 32.500 -0.532 0.000 0.841 13 K HN 0.646 nan 8.250 nan 0.000 0.523 14 G N 2.133 110.923 108.800 -0.016 0.000 2.601 14 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.261 14 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.261 14 G C -0.938 173.993 174.900 0.052 0.000 1.289 14 G CA -0.533 44.587 45.100 0.033 0.000 0.920 14 G HN 0.271 nan 8.290 nan 0.000 0.571 15 K N 0.045 120.480 120.400 0.059 0.000 2.310 15 K HA 0.448 4.768 4.320 -0.000 0.000 0.290 15 K C -0.191 176.466 176.600 0.095 0.000 1.077 15 K CA -0.196 56.125 56.287 0.056 0.000 0.922 15 K CB 0.508 33.027 32.500 0.032 0.000 1.057 15 K HN 0.565 nan 8.250 nan 0.000 0.479 16 C N 1.200 120.562 119.300 0.104 0.000 2.435 16 C HA 0.555 5.014 4.460 -0.000 0.000 0.333 16 C C 1.356 176.405 174.990 0.098 0.000 1.202 16 C CA -0.442 58.658 59.018 0.137 0.000 1.830 16 C CB 0.647 28.501 27.740 0.191 0.000 2.326 16 C HN 1.102 nan 8.230 nan 0.000 0.507 17 G N 2.200 111.058 108.800 0.096 0.000 2.225 17 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 17 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 17 G C -0.011 174.918 174.900 0.049 0.000 1.024 17 G CA -0.095 45.050 45.100 0.075 0.000 0.784 17 G HN 0.753 nan 8.290 nan 0.000 0.507 18 L N 0.472 121.716 121.223 0.036 0.000 2.514 18 L HA 0.214 4.554 4.340 -0.000 0.000 0.280 18 L C -1.234 175.634 176.870 -0.002 0.000 1.223 18 L CA -1.493 53.355 54.840 0.013 0.000 0.864 18 L CB 0.302 42.364 42.059 0.004 0.000 1.118 18 L HN -0.004 nan 8.230 nan 0.000 0.494 19 P HA 0.033 nan 4.420 nan 0.000 0.266 19 P C -0.797 176.467 177.300 -0.059 0.000 1.195 19 P CA -0.076 63.015 63.100 -0.014 0.000 0.768 19 P CB 0.428 32.123 31.700 -0.007 0.000 0.838 20 E N 1.556 121.714 120.200 -0.070 0.000 2.366 20 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 20 E C -0.120 176.308 176.600 -0.287 0.000 1.051 20 E CA -0.294 55.967 56.400 -0.231 0.000 0.884 20 E CB 0.506 30.028 29.700 -0.296 0.000 1.006 20 E HN 0.361 nan 8.360 nan 0.000 0.417 21 I N 2.381 122.658 120.570 -0.488 0.000 2.474 21 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 21 I C -0.865 174.886 176.117 -0.611 0.000 1.005 21 I CA -0.613 60.422 61.300 -0.441 0.000 1.113 21 I CB 0.909 38.539 38.000 -0.616 0.000 1.289 21 I HN 0.333 nan 8.210 nan 0.000 0.436 22 F N 2.896 122.787 119.950 -0.098 0.000 2.536 22 F HA 0.352 4.878 4.527 -0.001 0.000 0.322 22 F C -0.185 175.616 175.800 0.002 0.000 1.144 22 F CA -0.984 56.994 58.000 -0.037 0.000 0.924 22 F CB 1.325 40.297 39.000 -0.046 0.000 1.181 22 F HN 0.326 nan 8.300 nan 0.000 0.438 23 D N 4.197 124.720 120.400 0.205 0.000 2.382 23 D HA 0.225 4.864 4.640 -0.000 0.000 0.245 23 D C -2.227 174.156 176.300 0.139 0.000 1.120 23 D CA -1.115 52.980 54.000 0.160 0.000 0.890 23 D CB 0.789 41.681 40.800 0.154 0.000 1.201 23 D HN 0.145 nan 8.370 nan 0.000 0.433 24 P HA 0.072 nan 4.420 nan 0.000 0.269 24 P C -1.886 175.465 177.300 0.084 0.000 1.215 24 P CA -0.956 62.194 63.100 0.082 0.000 0.780 24 P CB 0.079 31.817 31.700 0.064 0.000 0.898 25 P HA -0.241 nan 4.420 nan 0.000 0.217 25 P C 1.412 178.764 177.300 0.087 0.000 1.158 25 P CA 1.505 64.651 63.100 0.077 0.000 0.887 25 P CB -0.091 31.646 31.700 0.062 0.000 0.792 26 E N -0.719 119.529 120.200 0.080 0.000 2.110 26 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 26 E C 2.106 178.765 176.600 0.098 0.000 0.988 26 E CA 1.235 57.688 56.400 0.088 0.000 0.804 26 E CB -0.949 28.792 29.700 0.069 0.000 0.745 26 E HN 0.563 nan 8.360 nan 0.000 0.458 27 E N -0.393 119.861 120.200 0.089 0.000 2.106 27 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 27 E C 2.185 178.846 176.600 0.103 0.000 0.984 27 E CA 0.874 57.329 56.400 0.092 0.000 0.806 27 E CB -0.110 29.641 29.700 0.084 0.000 0.750 27 E HN 0.225 nan 8.360 nan 0.000 0.458 28 L N 1.524 122.808 121.223 0.102 0.000 2.046 28 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 28 L C 2.074 179.009 176.870 0.109 0.000 1.077 28 L CA 1.742 56.639 54.840 0.095 0.000 0.747 28 L CB -0.252 41.863 42.059 0.093 0.000 0.896 28 L HN 0.084 nan 8.230 nan 0.000 0.432 29 E N -0.384 119.900 120.200 0.140 0.000 2.077 29 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 29 E C 2.306 179.090 176.600 0.306 0.000 0.989 29 E CA 1.286 57.813 56.400 0.211 0.000 0.800 29 E CB -0.422 29.423 29.700 0.241 0.000 0.746 29 E HN 0.517 nan 8.360 nan 0.000 0.452 30 R N 1.363 122.009 120.500 0.244 0.000 2.073 30 R HA -0.131 4.208 4.340 -0.000 0.000 0.234 30 R C 2.165 178.597 176.300 0.220 0.000 1.134 30 R CA 1.536 57.777 56.100 0.235 0.000 0.952 30 R CB 0.047 30.433 30.300 0.143 0.000 0.850 30 R HN 0.035 nan 8.270 nan 0.000 0.433 31 K N -0.305 120.186 120.400 0.151 0.000 2.097 31 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 31 K C 1.978 178.642 176.600 0.106 0.000 1.050 31 K CA 1.368 57.719 56.287 0.107 0.000 0.938 31 K CB 0.070 32.606 32.500 0.061 0.000 0.718 31 K HN 0.046 nan 8.250 nan 0.000 0.442 32 V N -0.181 119.792 119.914 0.098 0.000 2.515 32 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 32 V C 1.725 177.887 176.094 0.113 0.000 1.058 32 V CA 1.457 63.777 62.300 0.034 0.000 1.064 32 V CB -0.536 31.245 31.823 -0.072 0.000 0.675 32 V HN 0.415 nan 8.190 nan 0.000 0.461 33 W N 0.361 121.769 121.300 0.180 0.000 2.388 33 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 33 W C 2.615 179.189 176.519 0.091 0.000 1.212 33 W CA 1.360 58.768 57.345 0.106 0.000 1.271 33 W CB -0.005 29.456 29.460 0.001 0.000 1.126 33 W HN 0.196 nan 8.180 nan 0.000 0.535 34 E N 0.499 120.881 120.200 0.303 0.000 2.106 34 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 34 E C 1.931 178.611 176.600 0.133 0.000 0.984 34 E CA 1.171 57.687 56.400 0.193 0.000 0.806 34 E CB -0.573 29.206 29.700 0.131 0.000 0.750 34 E HN 0.140 nan 8.360 nan 0.000 0.458 35 L N 0.296 121.571 121.223 0.087 0.000 2.017 35 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 35 L C 2.178 179.033 176.870 -0.025 0.000 1.073 35 L CA 2.263 57.112 54.840 0.014 0.000 0.745 35 L CB -1.158 40.890 42.059 -0.019 0.000 0.894 35 L HN 0.174 nan 8.230 nan 0.000 0.432 36 A N -0.273 122.523 122.820 -0.042 0.000 1.883 36 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 36 A C 2.562 180.077 177.584 -0.116 0.000 1.186 36 A CA 1.988 53.855 52.037 -0.283 0.000 0.624 36 A CB -0.758 18.070 19.000 -0.287 0.000 0.822 36 A HN 0.524 nan 8.150 nan 0.000 0.444 37 R N -0.348 120.319 120.500 0.278 0.000 2.096 37 R HA -0.137 4.202 4.340 -0.000 0.000 0.240 37 R C 2.039 178.495 176.300 0.260 0.000 1.139 37 R CA 1.841 58.193 56.100 0.420 0.000 0.952 37 R CB -0.454 30.031 30.300 0.308 0.000 0.854 37 R HN 0.550 nan 8.270 nan 0.000 0.436 38 L N 0.058 121.360 121.223 0.132 0.000 2.046 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 38 L C 2.496 179.401 176.870 0.058 0.000 1.077 38 L CA 0.881 55.767 54.840 0.077 0.000 0.747 38 L CB -0.345 41.730 42.059 0.027 0.000 0.896 38 L HN 0.081 nan 8.230 nan 0.000 0.432 39 V N -1.280 118.633 119.914 -0.001 0.000 2.343 39 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 39 V C 2.275 178.406 176.094 0.063 0.000 1.051 39 V CA 1.635 63.915 62.300 -0.034 0.000 1.036 39 V CB -0.521 31.214 31.823 -0.146 0.000 0.654 39 V HN 0.519 nan 8.190 nan 0.000 0.451 40 W N 0.269 121.616 121.300 0.077 0.000 2.358 40 W HA -0.122 4.538 4.660 0.000 0.000 0.303 40 W C 2.466 179.018 176.519 0.055 0.000 1.208 40 W CA 1.297 58.685 57.345 0.071 0.000 1.274 40 W CB -0.718 28.792 29.460 0.083 0.000 1.138 40 W HN 0.360 nan 8.180 nan 0.000 0.515 41 Q N -0.502 119.466 119.800 0.280 0.000 2.424 41 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 41 Q C 0.546 176.614 176.000 0.113 0.000 0.933 41 Q CA 0.346 56.248 55.803 0.165 0.000 0.929 41 Q CB 0.147 28.967 28.738 0.137 0.000 1.037 41 Q HN -0.111 nan 8.270 nan 0.000 0.511 42 S N -0.167 115.596 115.700 0.104 0.000 2.525 42 S HA 0.188 4.658 4.470 -0.000 0.000 0.278 42 S C 0.613 175.256 174.600 0.071 0.000 1.234 42 S CA -0.577 57.664 58.200 0.068 0.000 1.058 42 S CB 1.747 64.972 63.200 0.042 0.000 0.983 42 S HN 0.098 nan 8.310 nan 0.000 0.495 43 S N 1.563 117.297 115.700 0.056 0.000 2.458 43 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 43 S C 0.797 175.428 174.600 0.052 0.000 1.019 43 S CA 0.030 58.262 58.200 0.054 0.000 0.937 43 S CB 0.253 63.478 63.200 0.043 0.000 0.788 43 S HN 0.612 nan 8.310 nan 0.000 0.511 44 S N 1.734 117.461 115.700 0.044 0.000 2.652 44 S HA 0.479 4.949 4.470 -0.000 0.000 0.252 44 S C -0.918 173.706 174.600 0.040 0.000 1.219 44 S CA -0.495 57.733 58.200 0.046 0.000 1.151 44 S CB 0.494 63.714 63.200 0.033 0.000 1.080 44 S HN 0.013 nan 8.310 nan 0.000 0.481 45 V N 5.285 125.233 119.914 0.057 0.000 2.407 45 V HA 0.553 4.673 4.120 -0.000 0.000 0.278 45 V C -0.134 175.994 176.094 0.058 0.000 1.037 45 V CA -0.529 61.785 62.300 0.025 0.000 0.900 45 V CB 1.544 33.393 31.823 0.044 0.000 0.983 45 V HN 0.634 nan 8.190 nan 0.000 0.459 46 V N 5.728 125.624 119.914 -0.030 0.000 2.448 46 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 46 V C -0.572 175.427 176.094 -0.159 0.000 1.025 46 V CA -0.531 61.760 62.300 -0.015 0.000 0.859 46 V CB 1.663 33.470 31.823 -0.026 0.000 0.988 46 V HN 0.654 nan 8.190 nan 0.000 0.431 47 F N 3.278 123.127 119.950 -0.168 0.000 2.422 47 F HA 0.569 5.096 4.527 -0.001 0.000 0.333 47 F C 0.622 176.236 175.800 -0.310 0.000 1.095 47 F CA -0.397 57.509 58.000 -0.156 0.000 1.038 47 F CB 1.324 40.235 39.000 -0.149 0.000 1.156 47 F HN 0.448 nan 8.300 nan 0.000 0.483 48 H N 1.185 120.314 119.070 0.098 0.000 2.800 48 H HA 0.312 4.868 4.556 -0.000 0.000 0.322 48 H C -0.550 174.803 175.328 0.041 0.000 0.979 48 H CA -0.627 55.445 56.048 0.040 0.000 1.277 48 H CB 1.679 31.451 29.762 0.018 0.000 1.484 48 H HN 0.612 nan 8.280 nan 0.000 0.512 49 T N 0.937 115.553 114.554 0.104 0.000 2.888 49 T HA 0.725 5.074 4.350 -0.000 0.000 0.284 49 T C 0.592 175.340 174.700 0.079 0.000 1.017 49 T CA -0.888 61.267 62.100 0.090 0.000 1.022 49 T CB 2.461 71.400 68.868 0.118 0.000 1.013 49 T HN 0.604 nan 8.240 nan 0.000 0.465 50 G N -0.351 108.490 108.800 0.069 0.000 3.105 50 G HA2 0.621 4.581 3.960 -0.000 0.000 0.277 50 G HA3 0.621 4.581 3.960 -0.000 0.000 0.277 50 G C 0.890 175.840 174.900 0.082 0.000 1.375 50 G CA -0.474 44.676 45.100 0.083 0.000 0.962 50 G HN 0.999 nan 8.290 nan 0.000 0.541 51 A N -0.857 122.044 122.820 0.135 0.000 2.076 51 A HA 0.106 4.425 4.320 -0.000 0.000 0.220 51 A C 2.430 180.030 177.584 0.027 0.000 1.160 51 A CA 2.373 54.475 52.037 0.109 0.000 0.653 51 A CB -0.847 18.259 19.000 0.178 0.000 0.801 51 A HN 1.275 nan 8.150 nan 0.000 0.455 52 G N 0.764 109.579 108.800 0.026 0.000 2.470 52 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 52 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 52 G C 1.372 176.263 174.900 -0.015 0.000 1.121 52 G CA 1.062 46.162 45.100 -0.001 0.000 0.766 52 G HN 0.935 nan 8.290 nan 0.000 0.553 53 I N -2.317 118.229 120.570 -0.040 0.000 3.291 53 I HA 0.231 4.401 4.170 -0.000 0.000 0.279 53 I C 1.607 177.695 176.117 -0.049 0.000 1.294 53 I CA 0.844 62.078 61.300 -0.109 0.000 1.428 53 I CB 0.452 38.300 38.000 -0.254 0.000 1.070 53 I HN -0.063 nan 8.210 nan 0.000 0.478 54 S N 0.301 116.012 115.700 0.017 0.000 2.559 54 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 54 S C 1.831 176.416 174.600 -0.024 0.000 1.000 54 S CA 0.601 58.836 58.200 0.058 0.000 0.948 54 S CB 0.041 63.284 63.200 0.073 0.000 0.870 54 S HN 0.707 nan 8.310 nan 0.000 0.497 55 T N 0.916 115.445 114.554 -0.041 0.000 2.788 55 T HA -0.009 4.340 4.350 -0.000 0.000 0.268 55 T C 1.820 176.485 174.700 -0.058 0.000 1.044 55 T CA 1.127 63.185 62.100 -0.069 0.000 1.139 55 T CB -0.431 68.409 68.868 -0.047 0.000 0.867 55 T HN 0.307 nan 8.240 nan 0.000 0.454 56 A N 1.612 124.411 122.820 -0.034 0.000 2.209 56 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 56 A C 2.441 179.987 177.584 -0.062 0.000 1.158 56 A CA 1.197 53.206 52.037 -0.048 0.000 0.742 56 A CB -0.700 18.277 19.000 -0.038 0.000 0.790 56 A HN 0.719 nan 8.150 nan 0.000 0.472 57 S N -2.536 113.123 115.700 -0.068 0.000 2.556 57 S HA 0.416 4.886 4.470 -0.000 0.000 0.216 57 S C 1.269 175.814 174.600 -0.091 0.000 0.970 57 S CA 0.967 59.114 58.200 -0.090 0.000 0.912 57 S CB -0.005 63.125 63.200 -0.116 0.000 0.790 57 S HN 1.754 nan 8.310 nan 0.000 0.504 58 G N 1.027 109.767 108.800 -0.100 0.000 2.159 58 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.227 58 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.227 58 G C -0.107 174.678 174.900 -0.192 0.000 0.986 58 G CA -0.041 44.989 45.100 -0.117 0.000 0.651 58 G HN 0.566 nan 8.290 nan 0.000 0.523 59 I N 3.314 123.756 120.570 -0.212 0.000 2.315 59 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 59 I C -1.574 174.284 176.117 -0.432 0.000 1.006 59 I CA -2.337 58.754 61.300 -0.348 0.000 1.265 59 I CB 1.466 39.387 38.000 -0.132 0.000 1.387 59 I HN -0.075 nan 8.210 nan 0.000 0.475 60 P HA 0.094 nan 4.420 nan 0.000 0.272 60 P C -1.097 175.903 177.300 -0.501 0.000 1.223 60 P CA -0.305 62.478 63.100 -0.527 0.000 0.784 60 P CB 0.784 32.118 31.700 -0.611 0.000 0.923 61 D N 0.777 120.965 120.400 -0.354 0.000 2.425 61 D HA 0.122 4.761 4.640 -0.000 0.000 0.274 61 D C 0.689 176.669 176.300 -0.534 0.000 1.242 61 D CA -0.048 53.746 54.000 -0.343 0.000 1.060 61 D CB -0.263 40.475 40.800 -0.103 0.000 1.112 61 D HN 0.240 nan 8.370 nan 0.000 0.561 62 F N -1.618 118.211 119.950 -0.201 0.000 2.419 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.283 62 F C 2.258 177.983 175.800 -0.125 0.000 1.044 62 F CA 0.052 57.831 58.000 -0.367 0.000 1.376 62 F CB 0.218 38.943 39.000 -0.457 0.000 1.131 62 F HN -0.003 nan 8.300 nan 0.000 0.585 63 R N -0.010 120.605 120.500 0.192 0.000 2.472 63 R HA 0.262 4.602 4.340 -0.000 0.000 0.279 63 R C 0.876 177.242 176.300 0.110 0.000 0.953 63 R CA -0.080 56.138 56.100 0.195 0.000 1.088 63 R CB 0.391 30.827 30.300 0.227 0.000 1.197 63 R HN 0.175 nan 8.270 nan 0.000 0.536 64 G N 1.534 110.370 108.800 0.061 0.000 2.653 64 G HA2 0.096 4.055 3.960 -0.000 0.000 0.265 64 G HA3 0.096 4.055 3.960 -0.000 0.000 0.265 64 G C -1.711 173.222 174.900 0.055 0.000 1.237 64 G CA -1.071 44.048 45.100 0.031 0.000 0.946 64 G HN -0.171 nan 8.290 nan 0.000 0.522 65 P HA -0.120 nan 4.420 nan 0.000 0.217 65 P C 0.778 178.235 177.300 0.261 0.000 1.151 65 P CA 1.416 64.576 63.100 0.098 0.000 0.849 65 P CB 0.042 31.747 31.700 0.009 0.000 0.787 66 H N -1.921 117.143 119.070 -0.011 0.000 2.475 66 H HA 0.319 4.875 4.556 -0.000 0.000 0.276 66 H C 1.022 176.304 175.328 -0.076 0.000 1.126 66 H CA -0.856 55.172 56.048 -0.033 0.000 1.023 66 H CB 0.232 29.969 29.762 -0.041 0.000 1.669 66 H HN 0.075 nan 8.280 nan 0.000 0.573 67 G N 0.340 109.168 108.800 0.046 0.000 2.614 67 G HA2 0.069 4.028 3.960 -0.000 0.000 0.239 67 G HA3 0.069 4.028 3.960 -0.000 0.000 0.239 67 G C 1.243 176.097 174.900 -0.078 0.000 1.240 67 G CA -0.401 44.662 45.100 -0.062 0.000 0.842 67 G HN 0.126 nan 8.290 nan 0.000 0.584 68 V N 0.669 120.436 119.914 -0.245 0.000 2.231 68 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 68 V C 2.366 178.524 176.094 0.107 0.000 1.054 68 V CA 2.227 64.401 62.300 -0.209 0.000 1.015 68 V CB -0.982 30.518 31.823 -0.539 0.000 0.638 68 V HN 0.866 nan 8.190 nan 0.000 0.444 69 W N -0.033 121.388 121.300 0.202 0.000 2.388 69 W HA -0.140 4.519 4.660 -0.000 0.000 0.294 69 W C 2.635 179.225 176.519 0.118 0.000 1.212 69 W CA 0.777 58.235 57.345 0.190 0.000 1.271 69 W CB -0.935 28.665 29.460 0.234 0.000 1.126 69 W HN 0.154 nan 8.180 nan 0.000 0.535 70 T N 1.013 115.747 114.554 0.300 0.000 2.684 70 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 70 T C 1.846 176.626 174.700 0.134 0.000 1.036 70 T CA 1.527 63.739 62.100 0.186 0.000 1.148 70 T CB -0.391 68.564 68.868 0.145 0.000 0.863 70 T HN -0.066 nan 8.240 nan 0.000 0.436 71 M N 1.029 120.689 119.600 0.101 0.000 2.159 71 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 71 M C 2.207 178.556 176.300 0.081 0.000 1.063 71 M CA 1.342 56.671 55.300 0.048 0.000 1.110 71 M CB -1.203 31.393 32.600 -0.007 0.000 1.374 71 M HN 0.279 nan 8.290 nan 0.000 0.411 72 E N 0.309 120.597 120.200 0.147 0.000 2.110 72 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 72 E C 1.849 178.518 176.600 0.116 0.000 0.988 72 E CA 1.181 57.676 56.400 0.159 0.000 0.804 72 E CB 0.011 29.869 29.700 0.264 0.000 0.745 72 E HN 0.541 nan 8.360 nan 0.000 0.458 73 E N -0.202 120.070 120.200 0.121 0.000 2.347 73 E HA -0.059 4.290 4.350 -0.000 0.000 0.196 73 E C 1.458 178.092 176.600 0.057 0.000 1.008 73 E CA 0.333 56.782 56.400 0.080 0.000 0.852 73 E CB 0.194 29.946 29.700 0.087 0.000 0.783 73 E HN 0.104 nan 8.360 nan 0.000 0.505 74 R N -0.393 120.140 120.500 0.056 0.000 2.334 74 R HA 0.090 4.430 4.340 -0.000 0.000 0.216 74 R C 0.849 177.165 176.300 0.026 0.000 0.905 74 R CA 0.547 56.669 56.100 0.036 0.000 1.064 74 R CB 0.858 31.175 30.300 0.030 0.000 1.046 74 R HN 0.186 nan 8.270 nan 0.000 0.508 75 G N 1.620 110.440 108.800 0.033 0.000 2.160 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 75 G C 0.065 174.977 174.900 0.020 0.000 1.008 75 G CA 0.274 45.391 45.100 0.027 0.000 0.724 75 G HN 0.178 nan 8.290 nan 0.000 0.514 76 L N -0.985 120.248 121.223 0.017 0.000 2.267 76 L HA 0.954 5.294 4.340 -0.000 0.000 0.264 76 L C 0.575 177.453 176.870 0.013 0.000 1.021 76 L CA -0.853 53.985 54.840 -0.003 0.000 0.861 76 L CB 1.762 43.794 42.059 -0.044 0.000 1.443 76 L HN 0.330 nan 8.230 nan 0.000 0.475 77 A N 0.308 123.126 122.820 -0.003 0.000 2.386 77 A HA 0.831 5.151 4.320 -0.000 0.000 0.311 77 A C -2.612 174.968 177.584 -0.007 0.000 1.068 77 A CA -1.438 50.611 52.037 0.021 0.000 0.743 77 A CB 0.994 20.013 19.000 0.033 0.000 1.258 77 A HN 0.408 nan 8.150 nan 0.000 0.429 78 P HA 0.351 nan 4.420 nan 0.000 0.272 78 P C -0.962 176.321 177.300 -0.028 0.000 1.240 78 P CA -0.192 62.875 63.100 -0.055 0.000 0.791 78 P CB 0.703 32.344 31.700 -0.098 0.000 0.978 79 K N 0.818 121.158 120.400 -0.099 0.000 2.376 79 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 79 K C -1.645 174.863 176.600 -0.154 0.000 0.939 79 K CA -0.471 55.791 56.287 -0.042 0.000 0.809 79 K CB 0.477 32.960 32.500 -0.029 0.000 1.121 79 K HN 0.166 nan 8.250 nan 0.000 0.425 80 F N 2.762 122.647 119.950 -0.108 0.000 2.415 80 F HA 0.284 4.811 4.527 -0.000 0.000 0.348 80 F C 0.675 176.401 175.800 -0.124 0.000 1.119 80 F CA -0.323 57.584 58.000 -0.155 0.000 1.069 80 F CB 1.710 40.581 39.000 -0.216 0.000 1.124 80 F HN 0.609 nan 8.300 nan 0.000 0.472 81 D N 1.500 121.901 120.400 0.001 0.000 2.368 81 D HA 0.071 4.710 4.640 -0.000 0.000 0.218 81 D C 0.469 176.761 176.300 -0.014 0.000 1.112 81 D CA 0.526 54.519 54.000 -0.013 0.000 0.834 81 D CB 0.807 41.581 40.800 -0.042 0.000 0.953 81 D HN 0.488 nan 8.370 nan 0.000 0.505 82 T N -0.658 113.895 114.554 -0.001 0.000 2.733 82 T HA 0.254 4.604 4.350 -0.000 0.000 0.312 82 T C -0.938 173.708 174.700 -0.089 0.000 1.590 82 T CA -0.545 61.534 62.100 -0.035 0.000 1.005 82 T CB 1.542 70.379 68.868 -0.050 0.000 1.528 82 T HN 0.012 nan 8.240 nan 0.000 0.496 83 T N 0.178 114.671 114.554 -0.102 0.000 2.912 83 T HA 0.558 4.907 4.350 -0.000 0.000 0.280 83 T C 0.948 175.565 174.700 -0.138 0.000 0.989 83 T CA -0.500 61.502 62.100 -0.165 0.000 0.995 83 T CB 0.542 69.380 68.868 -0.049 0.000 1.077 83 T HN 0.402 nan 8.240 nan 0.000 0.531 84 F N 0.360 120.330 119.950 0.034 0.000 2.234 84 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 84 F C 2.521 178.492 175.800 0.285 0.000 1.087 84 F CA 0.945 59.022 58.000 0.129 0.000 1.340 84 F CB -0.639 38.386 39.000 0.042 0.000 1.031 84 F HN 0.606 nan 8.300 nan 0.000 0.500 85 E N -0.268 120.167 120.200 0.392 0.000 2.107 85 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 85 E C 2.176 178.913 176.600 0.229 0.000 0.982 85 E CA 1.435 58.061 56.400 0.377 0.000 0.809 85 E CB -0.250 29.607 29.700 0.261 0.000 0.756 85 E HN 0.294 nan 8.360 nan 0.000 0.459 86 S N -0.180 115.607 115.700 0.145 0.000 2.575 86 S HA 0.327 4.797 4.470 -0.000 0.000 0.215 86 S C 0.943 175.584 174.600 0.067 0.000 0.966 86 S CA -0.135 58.126 58.200 0.101 0.000 0.911 86 S CB 0.201 63.437 63.200 0.059 0.000 0.780 86 S HN 0.194 nan 8.310 nan 0.000 0.514 87 A N 2.227 125.077 122.820 0.051 0.000 2.477 87 A HA 0.434 4.753 4.320 -0.000 0.000 0.246 87 A C 0.451 177.942 177.584 -0.155 0.000 1.078 87 A CA -0.365 51.649 52.037 -0.039 0.000 0.770 87 A CB 0.162 19.155 19.000 -0.011 0.000 1.011 87 A HN 0.512 nan 8.150 nan 0.000 0.494 88 R N 2.570 122.913 120.500 -0.260 0.000 2.460 88 R HA 0.428 4.768 4.340 -0.000 0.000 0.303 88 R C -2.818 173.087 176.300 -0.658 0.000 0.968 88 R CA -1.985 53.788 56.100 -0.545 0.000 0.889 88 R CB 1.053 31.183 30.300 -0.283 0.000 1.123 88 R HN 0.431 nan 8.270 nan 0.000 0.455 89 P HA -0.017 nan 4.420 nan 0.000 0.266 89 P C -0.299 176.754 177.300 -0.412 0.000 1.195 89 P CA 0.072 62.662 63.100 -0.850 0.000 0.768 89 P CB 0.669 31.814 31.700 -0.925 0.000 0.838 90 T N -0.506 114.001 114.554 -0.078 0.000 2.732 90 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 90 T C 1.273 175.971 174.700 -0.003 0.000 0.993 90 T CA -0.265 61.841 62.100 0.009 0.000 0.966 90 T CB 0.259 69.180 68.868 0.089 0.000 1.047 90 T HN 0.364 nan 8.240 nan 0.000 0.527 91 Q N -0.200 119.585 119.800 -0.025 0.000 2.181 91 Q HA -0.102 4.237 4.340 -0.000 0.000 0.205 91 Q C 2.496 178.472 176.000 -0.041 0.000 0.980 91 Q CA 1.965 57.750 55.803 -0.031 0.000 0.862 91 Q CB -0.581 28.135 28.738 -0.037 0.000 0.905 91 Q HN 0.792 nan 8.270 nan 0.000 0.429 92 T N -0.360 114.158 114.554 -0.059 0.000 2.737 92 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 92 T C 1.291 175.905 174.700 -0.142 0.000 1.038 92 T CA 1.496 63.524 62.100 -0.121 0.000 1.144 92 T CB -0.297 68.478 68.868 -0.156 0.000 0.866 92 T HN 0.403 nan 8.240 nan 0.000 0.434 93 H N 0.609 119.612 119.070 -0.113 0.000 2.319 93 H HA -0.017 4.538 4.556 -0.000 0.000 0.299 93 H C 2.297 177.594 175.328 -0.052 0.000 1.092 93 H CA 1.503 57.491 56.048 -0.100 0.000 1.302 93 H CB -0.127 29.514 29.762 -0.201 0.000 1.373 93 H HN 0.145 nan 8.280 nan 0.000 0.497 94 M N -0.064 119.572 119.600 0.060 0.000 2.175 94 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 94 M C 2.582 178.889 176.300 0.012 0.000 1.063 94 M CA 1.127 56.452 55.300 0.043 0.000 1.119 94 M CB -1.071 31.547 32.600 0.031 0.000 1.377 94 M HN 0.368 nan 8.290 nan 0.000 0.415 95 A N 0.409 123.207 122.820 -0.037 0.000 1.933 95 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 95 A C 2.334 179.850 177.584 -0.113 0.000 1.175 95 A CA 1.287 53.278 52.037 -0.078 0.000 0.628 95 A CB -0.917 18.017 19.000 -0.110 0.000 0.814 95 A HN 0.469 nan 8.150 nan 0.000 0.444 96 L N -0.652 120.483 121.223 -0.146 0.000 2.093 96 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 96 L C 2.493 179.400 176.870 0.063 0.000 1.085 96 L CA 0.805 55.528 54.840 -0.195 0.000 0.755 96 L CB -0.511 41.372 42.059 -0.294 0.000 0.904 96 L HN 0.241 nan 8.230 nan 0.000 0.435 97 V N -0.435 119.561 119.914 0.136 0.000 2.295 97 V HA -0.323 3.796 4.120 -0.000 0.000 0.246 97 V C 2.486 178.590 176.094 0.016 0.000 1.049 97 V CA 1.956 64.340 62.300 0.139 0.000 1.024 97 V CB -0.437 31.463 31.823 0.128 0.000 0.648 97 V HN 0.431 nan 8.190 nan 0.000 0.447 98 Q N -0.114 119.688 119.800 0.003 0.000 2.084 98 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 98 Q C 2.016 178.002 176.000 -0.024 0.000 0.978 98 Q CA 1.786 57.580 55.803 -0.015 0.000 0.844 98 Q CB -0.472 28.258 28.738 -0.013 0.000 0.898 98 Q HN 0.625 nan 8.270 nan 0.000 0.426 99 L N 0.366 121.564 121.223 -0.041 0.000 2.046 99 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 99 L C 2.582 179.450 176.870 -0.003 0.000 1.077 99 L CA 1.536 56.356 54.840 -0.033 0.000 0.747 99 L CB -0.574 41.430 42.059 -0.092 0.000 0.896 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 E N 0.830 121.024 120.200 -0.011 0.000 2.047 100 E HA -0.209 4.140 4.350 -0.000 0.000 0.191 100 E C 2.288 178.842 176.600 -0.077 0.000 0.987 100 E CA 1.262 57.630 56.400 -0.053 0.000 0.799 100 E CB 0.018 29.589 29.700 -0.215 0.000 0.752 100 E HN 0.371 nan 8.360 nan 0.000 0.449 101 R N 0.102 120.554 120.500 -0.081 0.000 2.103 101 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 101 R C 2.377 178.661 176.300 -0.027 0.000 1.142 101 R CA 1.851 57.914 56.100 -0.062 0.000 0.960 101 R CB -0.406 29.866 30.300 -0.047 0.000 0.858 101 R HN 0.236 nan 8.270 nan 0.000 0.439 102 V N -2.928 116.982 119.914 -0.006 0.000 3.623 102 V HA 0.358 4.478 4.120 -0.000 0.000 0.271 102 V C 0.951 177.064 176.094 0.031 0.000 1.248 102 V CA 0.590 62.901 62.300 0.018 0.000 1.156 102 V CB 0.028 31.871 31.823 0.033 0.000 0.870 102 V HN 0.470 nan 8.190 nan 0.000 0.453 103 G N 0.896 109.710 108.800 0.023 0.000 2.147 103 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 103 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 103 G C 0.271 175.209 174.900 0.064 0.000 1.005 103 G CA 0.502 45.625 45.100 0.038 0.000 0.713 103 G HN 0.574 nan 8.290 nan 0.000 0.515 104 L N -0.744 120.521 121.223 0.070 0.000 2.667 104 L HA 0.543 4.883 4.340 -0.000 0.000 0.232 104 L C 0.807 177.766 176.870 0.149 0.000 1.138 104 L CA 0.113 55.010 54.840 0.095 0.000 0.921 104 L CB 0.552 42.654 42.059 0.071 0.000 1.180 104 L HN 0.340 nan 8.230 nan 0.000 0.487 105 L N -0.500 120.809 121.223 0.144 0.000 2.482 105 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 105 L C 0.642 177.613 176.870 0.170 0.000 0.967 105 L CA -0.488 54.480 54.840 0.215 0.000 0.851 105 L CB 1.732 43.904 42.059 0.189 0.000 1.242 105 L HN -0.110 nan 8.230 nan 0.000 0.404 106 R N 4.240 124.852 120.500 0.185 0.000 2.066 106 R HA 0.262 4.602 4.340 -0.000 0.000 0.224 106 R C -0.674 175.796 176.300 0.284 0.000 1.122 106 R CA 1.363 57.572 56.100 0.181 0.000 0.974 106 R CB 0.136 30.522 30.300 0.143 0.000 0.871 106 R HN 0.502 nan 8.270 nan 0.000 0.435 107 F N -1.077 118.926 119.950 0.088 0.000 2.654 107 F HA 0.471 4.997 4.527 -0.001 0.000 0.308 107 F C -1.922 173.891 175.800 0.021 0.000 1.108 107 F CA -1.374 56.666 58.000 0.067 0.000 0.957 107 F CB 1.666 40.666 39.000 0.001 0.000 1.309 107 F HN -0.123 nan 8.300 nan 0.000 0.446 108 L N 4.876 125.833 121.223 -0.444 0.000 2.349 108 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 108 L C -1.686 174.919 176.870 -0.442 0.000 0.996 108 L CA -0.678 53.877 54.840 -0.475 0.000 0.825 108 L CB 1.609 43.105 42.059 -0.938 0.000 1.243 108 L HN 0.336 nan 8.230 nan 0.000 0.412 109 V N 4.073 123.843 119.914 -0.240 0.000 2.357 109 V HA 0.627 4.747 4.120 -0.000 0.000 0.284 109 V C 0.068 176.102 176.094 -0.101 0.000 1.018 109 V CA -0.332 61.912 62.300 -0.093 0.000 0.841 109 V CB 1.177 32.995 31.823 -0.008 0.000 0.991 109 V HN 0.837 nan 8.190 nan 0.000 0.437 110 S N 2.989 118.627 115.700 -0.102 0.000 2.536 110 S HA 0.470 4.939 4.470 -0.000 0.000 0.298 110 S C 0.337 174.873 174.600 -0.106 0.000 1.083 110 S CA -0.515 57.654 58.200 -0.051 0.000 0.995 110 S CB 2.125 65.347 63.200 0.037 0.000 1.058 110 S HN 0.785 nan 8.310 nan 0.000 0.488 111 Q N 1.400 121.121 119.800 -0.132 0.000 2.319 111 Q HA 0.227 4.567 4.340 -0.000 0.000 0.209 111 Q C -0.494 175.462 176.000 -0.074 0.000 0.884 111 Q CA -0.106 55.477 55.803 -0.365 0.000 0.938 111 Q CB 0.267 28.837 28.738 -0.280 0.000 1.098 111 Q HN 0.519 nan 8.270 nan 0.000 0.517 112 N N 0.768 119.494 118.700 0.043 0.000 2.520 112 N HA -0.008 4.732 4.740 -0.000 0.000 0.273 112 N C 0.690 176.263 175.510 0.104 0.000 1.155 112 N CA 0.049 53.169 53.050 0.116 0.000 0.967 112 N CB 1.656 40.206 38.487 0.105 0.000 1.092 112 N HN -0.013 nan 8.380 nan 0.000 0.457 113 V N -1.312 118.669 119.914 0.112 0.000 3.660 113 V HA 0.045 4.165 4.120 -0.000 0.000 0.276 113 V C 1.037 177.138 176.094 0.012 0.000 1.317 113 V CA 0.365 62.697 62.300 0.053 0.000 1.097 113 V CB -0.411 31.421 31.823 0.015 0.000 0.863 113 V HN 0.519 nan 8.190 nan 0.000 0.438 114 D N 1.956 122.396 120.400 0.067 0.000 2.354 114 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 114 D C 1.814 178.262 176.300 0.247 0.000 0.970 114 D CA 1.112 55.198 54.000 0.145 0.000 0.905 114 D CB -0.742 40.214 40.800 0.259 0.000 0.903 114 D HN 0.910 nan 8.370 nan 0.000 0.508 115 G N -0.120 108.787 108.800 0.177 0.000 2.187 115 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 115 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 115 G C 0.907 175.772 174.900 -0.058 0.000 1.000 115 G CA 0.649 45.836 45.100 0.144 0.000 0.718 115 G HN 0.459 nan 8.290 nan 0.000 0.519 116 L N -0.853 120.296 121.223 -0.123 0.000 2.156 116 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 116 L C 2.675 179.383 176.870 -0.270 0.000 1.095 116 L CA 1.083 55.711 54.840 -0.352 0.000 0.770 116 L CB -0.396 41.237 42.059 -0.709 0.000 0.914 116 L HN 0.284 nan 8.230 nan 0.000 0.439 117 H N -0.621 118.431 119.070 -0.030 0.000 2.321 117 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 117 H C 2.406 177.763 175.328 0.048 0.000 1.087 117 H CA 1.586 57.640 56.048 0.010 0.000 1.319 117 H CB -0.154 29.547 29.762 -0.102 0.000 1.379 117 H HN 0.113 nan 8.280 nan 0.000 0.501 118 V N 1.018 121.017 119.914 0.142 0.000 2.295 118 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 118 V C 2.472 178.608 176.094 0.071 0.000 1.049 118 V CA 1.767 64.129 62.300 0.102 0.000 1.024 118 V CB -0.345 31.513 31.823 0.058 0.000 0.648 118 V HN 0.306 nan 8.190 nan 0.000 0.447 119 R N 0.813 121.312 120.500 -0.002 0.000 2.189 119 R HA -0.095 4.244 4.340 -0.000 0.000 0.223 119 R C 2.417 178.887 176.300 0.283 0.000 1.092 119 R CA 1.346 57.480 56.100 0.056 0.000 0.989 119 R CB -0.430 29.823 30.300 -0.077 0.000 0.876 119 R HN 0.688 nan 8.270 nan 0.000 0.457 120 S N -0.677 115.105 115.700 0.137 0.000 2.515 120 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 120 S C 1.463 176.235 174.600 0.287 0.000 0.987 120 S CA 0.657 58.962 58.200 0.176 0.000 0.936 120 S CB 0.274 63.501 63.200 0.046 0.000 0.766 120 S HN 0.497 nan 8.310 nan 0.000 0.528 121 G N 0.231 109.161 108.800 0.217 0.000 2.141 121 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.231 121 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.231 121 G C -0.171 174.784 174.900 0.092 0.000 0.984 121 G CA -0.114 45.065 45.100 0.132 0.000 0.660 121 G HN 0.589 nan 8.290 nan 0.000 0.525 122 F N 3.419 123.385 119.950 0.028 0.000 2.529 122 F HA 0.487 5.014 4.527 -0.000 0.000 0.365 122 F C -1.229 174.544 175.800 -0.044 0.000 1.102 122 F CA -1.647 56.341 58.000 -0.020 0.000 1.271 122 F CB 0.766 39.748 39.000 -0.030 0.000 1.120 122 F HN 0.018 nan 8.300 nan 0.000 0.579 123 P HA 0.073 nan 4.420 nan 0.000 0.271 123 P C -0.148 177.105 177.300 -0.078 0.000 1.226 123 P CA 0.070 62.997 63.100 -0.288 0.000 0.765 123 P CB 0.751 32.231 31.700 -0.367 0.000 0.835 124 R N 2.463 122.967 120.500 0.006 0.000 2.120 124 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 124 R C 1.411 177.723 176.300 0.021 0.000 1.123 124 R CA 1.763 57.888 56.100 0.042 0.000 0.975 124 R CB -0.406 29.913 30.300 0.031 0.000 0.866 124 R HN 0.590 nan 8.270 nan 0.000 0.446 125 D N 0.342 120.744 120.400 0.004 0.000 2.371 125 D HA -0.125 4.514 4.640 -0.000 0.000 0.221 125 D C 0.806 177.150 176.300 0.073 0.000 0.986 125 D CA 0.912 54.938 54.000 0.043 0.000 0.899 125 D CB 0.016 40.834 40.800 0.030 0.000 0.902 125 D HN 0.134 nan 8.370 nan 0.000 0.530 126 K N -0.636 119.737 120.400 -0.044 0.000 2.438 126 K HA 0.232 4.552 4.320 -0.000 0.000 0.205 126 K C -0.506 175.662 176.600 -0.721 0.000 1.033 126 K CA -0.482 55.680 56.287 -0.208 0.000 1.089 126 K CB 0.941 33.400 32.500 -0.069 0.000 0.857 126 K HN 0.030 nan 8.250 nan 0.000 0.522 127 L N 0.514 121.447 121.223 -0.482 0.000 2.362 127 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 127 L C -1.519 175.181 176.870 -0.284 0.000 0.998 127 L CA -0.631 53.920 54.840 -0.482 0.000 0.820 127 L CB 1.730 43.706 42.059 -0.139 0.000 1.270 127 L HN -0.013 nan 8.230 nan 0.000 0.415 128 A N 4.248 126.948 122.820 -0.200 0.000 2.273 128 A HA 0.637 4.956 4.320 -0.000 0.000 0.315 128 A C -0.568 177.016 177.584 0.001 0.000 1.256 128 A CA -0.495 51.590 52.037 0.079 0.000 0.851 128 A CB 0.370 19.555 19.000 0.310 0.000 1.172 128 A HN 0.732 nan 8.150 nan 0.000 0.508 129 E N 3.869 124.082 120.200 0.022 0.000 2.261 129 E HA 0.202 4.552 4.350 -0.000 0.000 0.239 129 E C 0.342 176.959 176.600 0.029 0.000 0.991 129 E CA -0.263 56.147 56.400 0.017 0.000 0.847 129 E CB 0.669 30.394 29.700 0.042 0.000 1.223 129 E HN 0.733 nan 8.360 nan 0.000 0.446 130 L N 0.490 121.704 121.223 -0.016 0.000 2.131 130 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 130 L C 1.536 178.506 176.870 0.168 0.000 1.092 130 L CA 1.406 56.259 54.840 0.022 0.000 0.759 130 L CB -0.372 41.641 42.059 -0.077 0.000 0.903 130 L HN 0.561 nan 8.230 nan 0.000 0.435 131 H N -1.228 117.854 119.070 0.019 0.000 2.652 131 H HA 0.341 4.897 4.556 -0.000 0.000 0.274 131 H C 0.963 176.284 175.328 -0.011 0.000 1.021 131 H CA -0.056 55.985 56.048 -0.011 0.000 1.187 131 H CB 0.681 30.421 29.762 -0.037 0.000 1.505 131 H HN 0.373 nan 8.280 nan 0.000 0.530 132 G N 1.311 110.180 108.800 0.115 0.000 2.498 132 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.651 132 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.651 132 G C -1.497 173.442 174.900 0.065 0.000 1.284 132 G CA -0.699 44.444 45.100 0.071 0.000 0.950 132 G HN 0.318 nan 8.290 nan 0.000 0.511 133 N N -0.186 118.548 118.700 0.057 0.000 2.454 133 N HA 0.383 5.122 4.740 -0.000 0.000 0.291 133 N C 1.358 176.895 175.510 0.045 0.000 1.079 133 N CA -0.257 52.842 53.050 0.081 0.000 0.893 133 N CB 1.446 40.006 38.487 0.121 0.000 1.512 133 N HN 0.942 nan 8.380 nan 0.000 0.497 134 M N 1.232 120.810 119.600 -0.037 0.000 2.549 134 M HA 0.125 4.605 4.480 -0.000 0.000 0.260 134 M C -0.146 175.990 176.300 -0.273 0.000 1.076 134 M CA 1.327 56.494 55.300 -0.223 0.000 1.090 134 M CB -0.334 31.984 32.600 -0.470 0.000 1.418 134 M HN 0.238 nan 8.290 nan 0.000 0.486 135 F N 0.668 120.598 119.950 -0.033 0.000 2.749 135 F HA 0.302 4.829 4.527 -0.000 0.000 0.300 135 F C 0.336 176.154 175.800 0.029 0.000 1.103 135 F CA -0.336 57.667 58.000 0.005 0.000 1.342 135 F CB 0.475 39.489 39.000 0.023 0.000 1.098 135 F HN -0.147 nan 8.300 nan 0.000 0.586 136 V N 1.992 122.008 119.914 0.170 0.000 2.398 136 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 136 V C -0.185 175.969 176.094 0.101 0.000 1.026 136 V CA -0.945 61.439 62.300 0.140 0.000 0.868 136 V CB 1.202 33.099 31.823 0.124 0.000 0.982 136 V HN 0.179 nan 8.190 nan 0.000 0.443 137 E N 3.645 123.922 120.200 0.129 0.000 2.227 137 E HA 0.762 5.111 4.350 -0.000 0.000 0.268 137 E C -0.927 175.780 176.600 0.180 0.000 0.907 137 E CA -0.905 55.561 56.400 0.109 0.000 0.786 137 E CB 2.931 32.665 29.700 0.057 0.000 1.191 137 E HN 0.647 nan 8.360 nan 0.000 0.411 138 E N 1.589 121.871 120.200 0.138 0.000 2.293 138 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 138 E C -1.372 175.308 176.600 0.134 0.000 0.879 138 E CA -1.015 55.478 56.400 0.155 0.000 0.756 138 E CB 2.060 31.817 29.700 0.095 0.000 1.208 138 E HN 0.700 nan 8.360 nan 0.000 0.428 139 C N 4.004 123.408 119.300 0.173 0.000 2.629 139 C HA 0.412 4.872 4.460 -0.000 0.000 0.410 139 C C 1.715 176.751 174.990 0.077 0.000 1.339 139 C CA 0.359 59.454 59.018 0.127 0.000 1.810 139 C CB -0.746 27.096 27.740 0.170 0.000 2.549 139 C HN 0.853 nan 8.230 nan 0.000 0.589 140 A N 4.548 127.400 122.820 0.052 0.000 2.019 140 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 140 A C 2.145 179.751 177.584 0.036 0.000 1.164 140 A CA 2.308 54.368 52.037 0.038 0.000 0.644 140 A CB -0.522 18.494 19.000 0.027 0.000 0.805 140 A HN 1.110 nan 8.150 nan 0.000 0.449 141 K N -0.737 119.686 120.400 0.039 0.000 2.056 141 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 141 K C 2.134 178.756 176.600 0.036 0.000 1.035 141 K CA 1.400 57.708 56.287 0.034 0.000 0.955 141 K CB -1.654 30.865 32.500 0.032 0.000 0.769 141 K HN 1.109 nan 8.250 nan 0.000 0.447 142 C N -0.826 118.502 119.300 0.046 0.000 2.697 142 C HA 0.401 4.861 4.460 -0.000 0.000 0.267 142 C C 0.662 175.675 174.990 0.038 0.000 1.278 142 C CA 0.235 59.277 59.018 0.040 0.000 1.708 142 C CB -0.423 27.342 27.740 0.042 0.000 1.860 142 C HN 0.591 nan 8.230 nan 0.000 0.589 143 K N 0.275 120.704 120.400 0.048 0.000 3.341 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.305 143 K C -0.025 176.597 176.600 0.037 0.000 1.270 143 K CA 1.365 57.679 56.287 0.045 0.000 0.897 143 K CB -2.925 29.595 32.500 0.032 0.000 1.264 143 K HN 0.696 nan 8.250 nan 0.000 0.468 144 T N 2.517 117.093 114.554 0.038 0.000 2.888 144 T HA 0.140 4.490 4.350 -0.000 0.000 0.301 144 T C 0.725 175.402 174.700 -0.039 0.000 1.001 144 T CA 0.045 62.119 62.100 -0.043 0.000 1.147 144 T CB 0.895 69.709 68.868 -0.089 0.000 0.931 144 T HN 0.082 nan 8.240 nan 0.000 0.541 145 Q N 1.693 121.422 119.800 -0.118 0.000 2.222 145 Q HA 0.409 4.749 4.340 -0.000 0.000 0.252 145 Q C -1.259 174.606 176.000 -0.225 0.000 0.926 145 Q CA -0.565 55.213 55.803 -0.042 0.000 0.899 145 Q CB 1.258 29.997 28.738 0.002 0.000 1.250 145 Q HN 0.633 nan 8.270 nan 0.000 0.441 146 Y N 0.062 120.384 120.300 0.037 0.000 2.326 146 Y HA 0.294 4.843 4.550 -0.000 0.000 0.329 146 Y C -0.515 175.418 175.900 0.056 0.000 0.973 146 Y CA -0.882 57.242 58.100 0.040 0.000 1.162 146 Y CB 1.479 39.960 38.460 0.034 0.000 1.147 146 Y HN 0.280 nan 8.280 nan 0.000 0.456 147 V N 5.660 125.669 119.914 0.158 0.000 2.368 147 V HA 0.406 4.525 4.120 -0.000 0.000 0.266 147 V C 0.157 176.348 176.094 0.162 0.000 1.045 147 V CA -0.842 61.544 62.300 0.143 0.000 0.899 147 V CB 0.120 31.993 31.823 0.083 0.000 1.006 147 V HN 0.619 nan 8.190 nan 0.000 0.470 148 R N 3.133 123.756 120.500 0.206 0.000 2.532 148 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 148 R C 0.824 177.275 176.300 0.252 0.000 1.032 148 R CA -0.651 55.570 56.100 0.201 0.000 1.089 148 R CB 0.957 31.361 30.300 0.173 0.000 1.098 148 R HN 0.805 nan 8.270 nan 0.000 0.526 149 D N -1.121 119.398 120.400 0.197 0.000 2.347 149 D HA -0.060 4.579 4.640 -0.000 0.000 0.213 149 D C 0.096 176.593 176.300 0.328 0.000 0.985 149 D CA 0.301 54.414 54.000 0.189 0.000 0.879 149 D CB 0.177 41.039 40.800 0.104 0.000 0.919 149 D HN 0.495 nan 8.370 nan 0.000 0.526 150 T N -1.971 112.779 114.554 0.328 0.000 2.916 150 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 150 T C 0.204 174.901 174.700 -0.004 0.000 1.055 150 T CA -0.771 61.460 62.100 0.219 0.000 1.009 150 T CB 2.078 71.002 68.868 0.093 0.000 1.118 150 T HN 0.114 nan 8.240 nan 0.000 0.497 151 V N 0.397 120.112 119.914 -0.332 0.000 2.673 151 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 151 V C 0.426 176.361 176.094 -0.264 0.000 1.046 151 V CA -0.779 61.169 62.300 -0.586 0.000 1.126 151 V CB 0.093 31.576 31.823 -0.565 0.000 0.934 151 V HN 0.773 nan 8.190 nan 0.000 0.487 152 V N 6.051 125.826 119.914 -0.231 0.000 2.485 152 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 152 V C 1.850 177.871 176.094 -0.122 0.000 1.022 152 V CA 1.123 63.351 62.300 -0.119 0.000 1.067 152 V CB 0.490 32.267 31.823 -0.076 0.000 0.967 152 V HN 1.218 nan 8.190 nan 0.000 0.479 153 G N 4.488 113.237 108.800 -0.085 0.000 2.479 153 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 153 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 153 G C 0.757 175.621 174.900 -0.060 0.000 1.115 153 G CA 1.077 46.135 45.100 -0.070 0.000 0.757 153 G HN 0.756 nan 8.290 nan 0.000 0.560 154 T N -2.765 111.755 114.554 -0.056 0.000 2.952 154 T HA 0.759 5.109 4.350 -0.000 0.000 0.286 154 T C -0.412 174.258 174.700 -0.049 0.000 1.024 154 T CA -0.899 61.176 62.100 -0.042 0.000 1.029 154 T CB 2.335 71.186 68.868 -0.028 0.000 1.094 154 T HN -0.036 nan 8.240 nan 0.000 0.515 155 M N 0.394 119.973 119.600 -0.034 0.000 2.550 155 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 155 M C 0.625 176.914 176.300 -0.018 0.000 1.221 155 M CA -0.406 54.874 55.300 -0.035 0.000 0.873 155 M CB 2.477 35.056 32.600 -0.035 0.000 1.727 155 M HN 1.226 nan 8.290 nan 0.000 0.459 156 G N 1.513 110.300 108.800 -0.021 0.000 2.171 156 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.238 156 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.238 156 G C 0.110 175.008 174.900 -0.003 0.000 1.039 156 G CA 0.010 45.104 45.100 -0.010 0.000 0.759 156 G HN 0.922 nan 8.290 nan 0.000 0.501 157 L N -2.433 118.788 121.223 -0.004 0.000 3.717 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.414 157 L C 1.020 177.892 176.870 0.005 0.000 1.228 157 L CA 1.546 56.389 54.840 0.004 0.000 0.918 157 L CB -1.619 40.446 42.059 0.010 0.000 1.865 157 L HN 0.547 nan 8.230 nan 0.000 0.922 158 K N 0.634 121.033 120.400 -0.000 0.000 2.118 158 K HA 0.726 5.046 4.320 -0.000 0.000 0.264 158 K C 0.748 177.345 176.600 -0.004 0.000 1.000 158 K CA -0.025 56.261 56.287 -0.001 0.000 0.929 158 K CB 1.146 33.644 32.500 -0.003 0.000 1.021 158 K HN 0.237 nan 8.250 nan 0.000 0.463 159 A N 1.064 123.882 122.820 -0.004 0.000 2.511 159 A HA 0.027 4.346 4.320 -0.000 0.000 0.242 159 A C 1.138 178.712 177.584 -0.016 0.000 1.069 159 A CA 0.141 52.173 52.037 -0.009 0.000 0.763 159 A CB -0.087 18.909 19.000 -0.008 0.000 1.001 159 A HN 0.882 nan 8.150 nan 0.000 0.498 160 T N -0.638 113.902 114.554 -0.023 0.000 3.051 160 T HA 0.419 4.769 4.350 -0.000 0.000 0.255 160 T C 1.363 176.043 174.700 -0.033 0.000 1.085 160 T CA 1.106 63.188 62.100 -0.030 0.000 1.109 160 T CB 0.190 69.035 68.868 -0.037 0.000 0.921 160 T HN 2.313 nan 8.240 nan 0.000 0.488 161 G N 1.235 110.015 108.800 -0.033 0.000 2.253 161 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 161 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 161 G C 0.218 175.092 174.900 -0.044 0.000 0.997 161 G CA -0.356 44.724 45.100 -0.033 0.000 0.640 161 G HN 0.649 nan 8.290 nan 0.000 0.496 162 R N -0.138 120.325 120.500 -0.063 0.000 2.532 162 R HA 0.790 5.130 4.340 -0.000 0.000 0.272 162 R C 0.076 176.316 176.300 -0.101 0.000 1.032 162 R CA -0.446 55.600 56.100 -0.091 0.000 1.089 162 R CB 0.877 31.099 30.300 -0.129 0.000 1.098 162 R HN 0.228 nan 8.270 nan 0.000 0.526 163 L N 0.229 121.385 121.223 -0.111 0.000 2.319 163 L HA 0.421 4.760 4.340 -0.000 0.000 0.267 163 L C -0.177 176.610 176.870 -0.137 0.000 1.011 163 L CA -1.112 53.672 54.840 -0.092 0.000 0.818 163 L CB 1.953 43.983 42.059 -0.049 0.000 1.316 163 L HN 0.644 nan 8.230 nan 0.000 0.432 164 C N 1.257 120.516 119.300 -0.069 0.000 2.648 164 C HA 0.203 4.662 4.460 -0.000 0.000 0.419 164 C C 1.551 176.567 174.990 0.042 0.000 1.352 164 C CA 0.056 59.078 59.018 0.007 0.000 1.816 164 C CB -0.309 27.499 27.740 0.114 0.000 2.598 164 C HN 0.907 nan 8.230 nan 0.000 0.598 165 T N 3.036 117.655 114.554 0.109 0.000 3.215 165 T HA 0.239 4.589 4.350 -0.000 0.000 0.271 165 T C 0.286 175.064 174.700 0.130 0.000 1.012 165 T CA -0.315 61.842 62.100 0.096 0.000 0.899 165 T CB -0.416 68.491 68.868 0.065 0.000 1.089 165 T HN 0.447 nan 8.240 nan 0.000 0.552 176 R N 0.210 120.727 120.500 0.028 0.000 4.000 176 R HA -0.047 4.293 4.340 -0.000 0.000 0.362 176 R C 1.067 177.374 176.300 0.011 0.000 1.183 176 R CA 2.331 58.438 56.100 0.013 0.000 1.011 176 R CB -3.152 27.153 30.300 0.009 0.000 1.501 176 R HN 2.439 nan 8.270 nan 0.000 0.553 177 G N -0.486 108.328 108.800 0.023 0.000 2.554 177 G HA2 0.371 4.331 3.960 -0.000 0.000 0.238 177 G HA3 0.371 4.331 3.960 -0.000 0.000 0.238 177 G C 0.012 174.918 174.900 0.011 0.000 1.259 177 G CA 0.206 45.320 45.100 0.024 0.000 0.843 177 G HN 0.767 nan 8.290 nan 0.000 0.582 178 E N 0.326 120.531 120.200 0.009 0.000 2.324 178 E HA 0.144 4.494 4.350 -0.000 0.000 0.271 178 E C 0.084 176.685 176.600 0.001 0.000 1.028 178 E CA -0.225 56.174 56.400 -0.002 0.000 0.890 178 E CB 0.344 30.045 29.700 0.002 0.000 1.004 178 E HN 0.248 nan 8.360 nan 0.000 0.431 179 L N 5.361 126.570 121.223 -0.023 0.000 2.305 179 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 179 L C 0.433 177.297 176.870 -0.009 0.000 1.085 179 L CA -0.270 54.557 54.840 -0.021 0.000 0.813 179 L CB 0.928 42.929 42.059 -0.097 0.000 1.157 179 L HN 0.472 nan 8.230 nan 0.000 0.436 180 R N 0.676 121.184 120.500 0.014 0.000 2.807 180 R HA 0.321 4.661 4.340 -0.000 0.000 0.276 180 R C -0.950 175.360 176.300 0.017 0.000 0.979 180 R CA -0.990 55.117 56.100 0.011 0.000 0.928 180 R CB 2.053 32.362 30.300 0.016 0.000 1.191 180 R HN 0.729 nan 8.270 nan 0.000 0.471 181 D N -0.801 119.601 120.400 0.004 0.000 2.363 181 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 181 D C 0.700 177.009 176.300 0.014 0.000 1.236 181 D CA -0.259 53.742 54.000 0.002 0.000 0.927 181 D CB 0.716 41.503 40.800 -0.021 0.000 1.150 181 D HN 0.585 nan 8.370 nan 0.000 0.458 182 T N -2.365 112.199 114.554 0.016 0.000 3.085 182 T HA 0.198 4.548 4.350 -0.000 0.000 0.264 182 T C 0.677 175.385 174.700 0.014 0.000 1.019 182 T CA -0.568 61.547 62.100 0.026 0.000 0.910 182 T CB -0.083 68.812 68.868 0.045 0.000 1.059 182 T HN 0.307 nan 8.240 nan 0.000 0.542 183 I N 3.512 124.076 120.570 -0.010 0.000 2.505 183 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 183 I C 0.570 176.666 176.117 -0.035 0.000 1.104 183 I CA -0.928 60.355 61.300 -0.027 0.000 1.387 183 I CB -0.129 37.838 38.000 -0.055 0.000 1.404 183 I HN 0.311 nan 8.210 nan 0.000 0.528 184 L N 5.640 126.837 121.223 -0.044 0.000 2.416 184 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 184 L C 0.655 177.443 176.870 -0.136 0.000 1.161 184 L CA 0.012 54.809 54.840 -0.072 0.000 0.845 184 L CB 0.400 42.406 42.059 -0.087 0.000 1.119 184 L HN 0.518 nan 8.230 nan 0.000 0.464 185 D N 1.299 121.639 120.400 -0.100 0.000 2.388 185 D HA 0.087 4.727 4.640 -0.000 0.000 0.254 185 D C 0.624 176.861 176.300 -0.105 0.000 1.111 185 D CA -0.397 53.535 54.000 -0.115 0.000 0.993 185 D CB 1.034 41.831 40.800 -0.004 0.000 1.118 185 D HN 0.341 nan 8.370 nan 0.000 0.502 186 W N 0.299 121.580 121.300 -0.032 0.000 2.305 186 W HA -0.216 4.444 4.660 -0.000 0.000 0.308 186 W C 2.401 178.889 176.519 -0.052 0.000 1.226 186 W CA 1.886 59.197 57.345 -0.058 0.000 1.253 186 W CB -0.377 29.042 29.460 -0.067 0.000 1.146 186 W HN 0.645 nan 8.180 nan 0.000 0.507 187 E N 0.178 120.491 120.200 0.189 0.000 2.435 187 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 187 E C 0.315 176.950 176.600 0.058 0.000 1.029 187 E CA 0.826 57.288 56.400 0.103 0.000 0.865 187 E CB -0.543 29.204 29.700 0.079 0.000 0.833 187 E HN 0.132 nan 8.360 nan 0.000 0.510 188 D N 1.238 121.661 120.400 0.038 0.000 2.350 188 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 188 D C 0.382 176.691 176.300 0.015 0.000 1.119 188 D CA 0.285 54.295 54.000 0.018 0.000 0.886 188 D CB 1.554 42.355 40.800 0.002 0.000 1.195 188 D HN 0.392 nan 8.370 nan 0.000 0.437 189 S N 1.439 117.152 115.700 0.022 0.000 2.592 189 S HA 0.299 4.769 4.470 -0.000 0.000 0.271 189 S C 0.279 174.899 174.600 0.033 0.000 1.326 189 S CA -0.920 57.297 58.200 0.028 0.000 1.024 189 S CB 0.862 64.079 63.200 0.028 0.000 0.921 189 S HN 0.249 nan 8.310 nan 0.000 0.527 190 L N 2.610 123.862 121.223 0.048 0.000 2.483 190 L HA 0.300 4.639 4.340 -0.000 0.000 0.276 190 L C -1.778 175.128 176.870 0.060 0.000 1.213 190 L CA -1.209 53.674 54.840 0.071 0.000 0.843 190 L CB -0.482 41.633 42.059 0.093 0.000 1.107 190 L HN 0.574 nan 8.230 nan 0.000 0.487 191 P HA 0.005 nan 4.420 nan 0.000 0.267 191 P C -0.312 177.019 177.300 0.051 0.000 1.209 191 P CA -0.084 63.048 63.100 0.055 0.000 0.763 191 P CB 0.667 32.404 31.700 0.060 0.000 0.816 192 D N 2.593 123.018 120.400 0.041 0.000 2.144 192 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 192 D C 1.848 178.167 176.300 0.033 0.000 0.978 192 D CA 1.157 55.177 54.000 0.034 0.000 0.833 192 D CB 0.114 40.930 40.800 0.026 0.000 0.961 192 D HN 0.472 nan 8.370 nan 0.000 0.470 193 R N 0.706 121.229 120.500 0.038 0.000 2.066 193 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 193 R C 1.513 177.846 176.300 0.055 0.000 1.131 193 R CA 1.691 57.816 56.100 0.040 0.000 0.955 193 R CB 0.052 30.378 30.300 0.043 0.000 0.851 193 R HN 0.024 nan 8.270 nan 0.000 0.432 194 D N 0.391 120.835 120.400 0.073 0.000 2.117 194 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 194 D C 1.712 178.065 176.300 0.088 0.000 0.987 194 D CA 0.966 55.028 54.000 0.103 0.000 0.829 194 D CB -0.112 40.745 40.800 0.096 0.000 0.961 194 D HN 0.109 nan 8.370 nan 0.000 0.460 195 L N 0.652 121.913 121.223 0.062 0.000 2.046 195 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 195 L C 2.018 178.897 176.870 0.016 0.000 1.077 195 L CA 1.633 56.502 54.840 0.048 0.000 0.747 195 L CB -0.828 41.259 42.059 0.047 0.000 0.896 195 L HN 0.030 nan 8.230 nan 0.000 0.432 196 A N -0.639 122.184 122.820 0.005 0.000 1.902 196 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 196 A C 2.265 179.806 177.584 -0.073 0.000 1.181 196 A CA 1.925 53.947 52.037 -0.024 0.000 0.623 196 A CB -0.875 18.117 19.000 -0.014 0.000 0.818 196 A HN 0.486 nan 8.150 nan 0.000 0.443 197 L N -0.784 120.392 121.223 -0.078 0.000 2.046 197 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 197 L C 3.085 179.680 176.870 -0.459 0.000 1.077 197 L CA 1.059 55.762 54.840 -0.228 0.000 0.747 197 L CB -0.491 41.528 42.059 -0.066 0.000 0.896 197 L HN 0.438 nan 8.230 nan 0.000 0.432 198 A N -0.338 122.374 122.820 -0.181 0.000 1.933 198 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 198 A C 1.962 179.485 177.584 -0.102 0.000 1.175 198 A CA 2.135 54.120 52.037 -0.087 0.000 0.628 198 A CB -0.560 18.497 19.000 0.095 0.000 0.814 198 A HN 0.423 nan 8.150 nan 0.000 0.444 199 D N -0.812 119.541 120.400 -0.079 0.000 2.123 199 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 199 D C 1.974 178.218 176.300 -0.093 0.000 0.976 199 D CA 1.350 55.317 54.000 -0.056 0.000 0.831 199 D CB -0.150 40.629 40.800 -0.035 0.000 0.974 199 D HN 0.601 nan 8.370 nan 0.000 0.469 200 E N -0.165 119.949 120.200 -0.143 0.000 2.058 200 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 200 E C 1.972 178.468 176.600 -0.174 0.000 0.997 200 E CA 1.188 57.498 56.400 -0.149 0.000 0.801 200 E CB -0.189 29.410 29.700 -0.168 0.000 0.746 200 E HN 0.284 nan 8.360 nan 0.000 0.450 201 A N 0.541 123.182 122.820 -0.298 0.000 1.902 201 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 201 A C 2.389 179.913 177.584 -0.100 0.000 1.181 201 A CA 1.859 53.736 52.037 -0.267 0.000 0.623 201 A CB -0.545 18.136 19.000 -0.532 0.000 0.818 201 A HN 0.309 nan 8.150 nan 0.000 0.443 202 S N -0.528 115.138 115.700 -0.056 0.000 2.368 202 S HA -0.118 4.351 4.470 -0.000 0.000 0.224 202 S C 2.065 176.664 174.600 -0.001 0.000 1.029 202 S CA 1.243 59.464 58.200 0.036 0.000 0.988 202 S CB -0.281 62.978 63.200 0.099 0.000 0.838 202 S HN 0.593 nan 8.310 nan 0.000 0.462 203 R N 1.384 121.865 120.500 -0.031 0.000 2.092 203 R HA 0.099 4.438 4.340 -0.000 0.000 0.231 203 R C 1.176 177.458 176.300 -0.029 0.000 1.119 203 R CA 1.070 57.151 56.100 -0.033 0.000 0.970 203 R CB -0.230 30.046 30.300 -0.040 0.000 0.864 203 R HN 0.305 nan 8.270 nan 0.000 0.440 204 N N 0.301 118.981 118.700 -0.035 0.000 2.336 204 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 204 N C -0.189 175.314 175.510 -0.012 0.000 1.113 204 N CA 0.171 53.206 53.050 -0.026 0.000 0.858 204 N CB 0.516 38.981 38.487 -0.035 0.000 0.970 204 N HN 0.112 nan 8.380 nan 0.000 0.471 205 A N 1.275 124.091 122.820 -0.007 0.000 2.388 205 A HA 0.155 4.474 4.320 -0.000 0.000 0.257 205 A C 0.827 178.413 177.584 0.003 0.000 1.095 205 A CA -0.333 51.708 52.037 0.005 0.000 0.791 205 A CB 0.354 19.364 19.000 0.017 0.000 1.029 205 A HN 0.209 nan 8.150 nan 0.000 0.489 206 D N 0.640 121.043 120.400 0.005 0.000 2.360 206 D HA 0.180 4.820 4.640 -0.000 0.000 0.210 206 D C -0.142 176.155 176.300 -0.004 0.000 1.047 206 D CA 0.140 54.143 54.000 0.004 0.000 0.854 206 D CB 0.126 40.934 40.800 0.013 0.000 0.936 206 D HN 0.257 nan 8.370 nan 0.000 0.514 207 L N 0.141 121.355 121.223 -0.015 0.000 2.562 207 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 207 L C -1.655 175.174 176.870 -0.069 0.000 0.949 207 L CA -0.309 54.505 54.840 -0.044 0.000 0.879 207 L CB 2.340 44.365 42.059 -0.057 0.000 1.278 207 L HN -0.221 nan 8.230 nan 0.000 0.404 208 S N 5.521 121.187 115.700 -0.057 0.000 2.454 208 S HA 0.773 5.243 4.470 -0.000 0.000 0.306 208 S C -0.597 173.943 174.600 -0.100 0.000 1.100 208 S CA -0.343 57.849 58.200 -0.013 0.000 1.087 208 S CB 0.934 64.185 63.200 0.085 0.000 1.019 208 S HN 0.490 nan 8.310 nan 0.000 0.480 209 I N 3.153 123.609 120.570 -0.190 0.000 2.418 209 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 209 I C 0.273 176.362 176.117 -0.047 0.000 1.008 209 I CA -0.555 60.584 61.300 -0.267 0.000 1.104 209 I CB 2.109 39.690 38.000 -0.698 0.000 1.264 209 I HN 0.545 nan 8.210 nan 0.000 0.438 210 T N 5.503 120.058 114.554 0.001 0.000 2.829 210 T HA 0.795 5.145 4.350 -0.000 0.000 0.282 210 T C -0.660 174.074 174.700 0.058 0.000 0.990 210 T CA -0.646 61.493 62.100 0.066 0.000 1.028 210 T CB 1.099 69.972 68.868 0.009 0.000 0.951 210 T HN 0.394 nan 8.240 nan 0.000 0.460 211 L N 2.704 123.980 121.223 0.089 0.000 2.409 211 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 211 L C 1.071 177.959 176.870 0.030 0.000 0.980 211 L CA -1.010 53.862 54.840 0.055 0.000 0.826 211 L CB 1.785 43.890 42.059 0.076 0.000 1.268 211 L HN 1.084 nan 8.230 nan 0.000 0.407 212 G N 1.290 110.094 108.800 0.006 0.000 2.323 212 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 212 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 212 G C 0.095 175.015 174.900 0.033 0.000 1.040 212 G CA 0.892 45.995 45.100 0.005 0.000 0.942 212 G HN 0.712 nan 8.290 nan 0.000 0.506 213 T N -1.525 113.053 114.554 0.039 0.000 2.881 213 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 213 T C 1.389 176.118 174.700 0.048 0.000 1.000 213 T CA 0.637 62.773 62.100 0.060 0.000 0.978 213 T CB 1.265 70.176 68.868 0.071 0.000 0.997 213 T HN 0.978 nan 8.240 nan 0.000 0.443 214 S N 4.224 119.961 115.700 0.061 0.000 2.562 214 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 214 S C 1.338 175.954 174.600 0.027 0.000 0.975 214 S CA 0.132 58.358 58.200 0.043 0.000 0.918 214 S CB -0.964 62.273 63.200 0.061 0.000 0.772 214 S HN 0.936 nan 8.310 nan 0.000 0.531 215 L N -0.200 121.054 121.223 0.051 0.000 3.843 215 L HA -0.275 4.065 4.340 -0.000 0.000 0.411 215 L C 1.323 178.209 176.870 0.027 0.000 1.205 215 L CA 0.815 55.694 54.840 0.065 0.000 0.945 215 L CB -2.108 40.015 42.059 0.106 0.000 1.929 215 L HN 0.459 nan 8.230 nan 0.000 0.934 216 Q N -0.326 119.500 119.800 0.042 0.000 2.424 216 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 216 Q C 0.700 176.747 176.000 0.079 0.000 0.933 216 Q CA 0.263 56.088 55.803 0.036 0.000 0.929 216 Q CB 0.701 29.474 28.738 0.058 0.000 1.037 216 Q HN 0.446 nan 8.270 nan 0.000 0.511 217 I N 1.560 122.197 120.570 0.112 0.000 2.396 217 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 217 I C 0.174 176.368 176.117 0.129 0.000 0.999 217 I CA -0.123 61.253 61.300 0.127 0.000 1.310 217 I CB 1.209 39.303 38.000 0.157 0.000 1.404 217 I HN -0.010 nan 8.210 nan 0.000 0.496 218 R N 7.133 127.698 120.500 0.109 0.000 2.407 218 R HA 0.374 4.714 4.340 -0.000 0.000 0.303 218 R C -1.494 174.863 176.300 0.094 0.000 0.981 218 R CA -1.247 54.911 56.100 0.096 0.000 0.905 218 R CB 1.353 31.699 30.300 0.075 0.000 1.099 218 R HN 0.427 nan 8.270 nan 0.000 0.459 219 P HA 0.099 nan 4.420 nan 0.000 0.257 219 P C 0.443 177.793 177.300 0.082 0.000 1.241 219 P CA 0.258 63.401 63.100 0.073 0.000 0.816 219 P CB 0.553 32.285 31.700 0.053 0.000 1.150 220 S N 1.079 116.854 115.700 0.125 0.000 2.368 220 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 220 S C 2.170 176.822 174.600 0.087 0.000 1.044 220 S CA 1.906 60.176 58.200 0.118 0.000 1.062 220 S CB -1.336 61.968 63.200 0.174 0.000 0.931 220 S HN 0.422 nan 8.310 nan 0.000 0.440 221 G N 0.688 109.552 108.800 0.107 0.000 2.744 221 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.211 221 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.211 221 G C 1.058 176.015 174.900 0.094 0.000 1.143 221 G CA 0.259 45.429 45.100 0.116 0.000 0.788 221 G HN 0.565 nan 8.290 nan 0.000 0.534 222 N N -0.358 118.353 118.700 0.019 0.000 2.405 222 N HA 0.177 4.917 4.740 -0.000 0.000 0.175 222 N C 1.934 177.344 175.510 -0.167 0.000 1.051 222 N CA -0.248 52.724 53.050 -0.131 0.000 0.899 222 N CB 0.098 38.542 38.487 -0.072 0.000 1.000 222 N HN 0.163 nan 8.380 nan 0.000 0.451 223 L N 1.091 122.258 121.223 -0.092 0.000 2.043 223 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 223 L C -0.780 175.993 176.870 -0.162 0.000 1.075 223 L CA 1.507 56.313 54.840 -0.057 0.000 0.752 223 L CB -1.285 40.828 42.059 0.088 0.000 0.891 223 L HN 0.123 nan 8.230 nan 0.000 0.432 224 P HA -0.145 nan 4.420 nan 0.000 0.222 224 P C 1.773 178.924 177.300 -0.249 0.000 1.147 224 P CA 1.158 63.985 63.100 -0.455 0.000 0.790 224 P CB 0.051 31.407 31.700 -0.574 0.000 0.780 225 L N -1.201 119.849 121.223 -0.290 0.000 2.201 225 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 225 L C 2.401 179.152 176.870 -0.197 0.000 1.105 225 L CA 1.192 55.848 54.840 -0.307 0.000 0.775 225 L CB -1.172 40.599 42.059 -0.481 0.000 0.913 225 L HN -0.031 nan 8.230 nan 0.000 0.440 226 A N -0.027 122.707 122.820 -0.144 0.000 2.024 226 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 226 A C 2.360 179.906 177.584 -0.064 0.000 1.164 226 A CA 2.253 54.237 52.037 -0.089 0.000 0.643 226 A CB -0.725 18.239 19.000 -0.060 0.000 0.806 226 A HN 0.383 nan 8.150 nan 0.000 0.451 227 T N -0.342 114.178 114.554 -0.057 0.000 2.770 227 T HA -0.077 4.272 4.350 -0.000 0.000 0.263 227 T C 2.037 176.713 174.700 -0.041 0.000 1.039 227 T CA 1.319 63.399 62.100 -0.033 0.000 1.142 227 T CB -0.114 68.746 68.868 -0.014 0.000 0.868 227 T HN 0.272 nan 8.240 nan 0.000 0.435 228 K N 1.361 121.724 120.400 -0.061 0.000 2.057 228 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 228 K C 2.415 178.993 176.600 -0.038 0.000 1.049 228 K CA 1.132 57.392 56.287 -0.045 0.000 0.931 228 K CB -0.283 32.186 32.500 -0.052 0.000 0.714 228 K HN 0.302 nan 8.250 nan 0.000 0.440 229 R N 0.064 120.529 120.500 -0.059 0.000 2.152 229 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 229 R C 1.767 178.050 176.300 -0.029 0.000 1.117 229 R CA 0.995 57.068 56.100 -0.046 0.000 0.981 229 R CB -0.067 30.195 30.300 -0.063 0.000 0.870 229 R HN 0.063 nan 8.270 nan 0.000 0.451 230 R N -0.859 119.625 120.500 -0.028 0.000 2.388 230 R HA 0.114 4.453 4.340 -0.000 0.000 0.247 230 R C 0.748 177.041 176.300 -0.012 0.000 0.931 230 R CA 0.485 56.574 56.100 -0.019 0.000 1.082 230 R CB 1.023 31.310 30.300 -0.021 0.000 1.135 230 R HN 0.377 nan 8.270 nan 0.000 0.525 231 G N -0.518 108.276 108.800 -0.010 0.000 2.194 231 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 231 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 231 G C 0.491 175.390 174.900 -0.002 0.000 0.987 231 G CA -0.349 44.749 45.100 -0.003 0.000 0.635 231 G HN 0.528 nan 8.290 nan 0.000 0.520 232 G N -0.310 108.486 108.800 -0.007 0.000 2.634 232 G HA2 0.539 4.499 3.960 -0.000 0.000 0.255 232 G HA3 0.539 4.499 3.960 -0.000 0.000 0.255 232 G C 0.162 175.058 174.900 -0.007 0.000 1.205 232 G CA -0.345 44.751 45.100 -0.006 0.000 0.884 232 G HN 0.522 nan 8.290 nan 0.000 0.549 233 R N -1.111 119.384 120.500 -0.009 0.000 2.536 233 R HA 0.543 4.882 4.340 -0.000 0.000 0.279 233 R C -1.006 175.278 176.300 -0.026 0.000 1.001 233 R CA -0.732 55.362 56.100 -0.011 0.000 1.027 233 R CB 1.661 31.958 30.300 -0.005 0.000 1.096 233 R HN 0.327 nan 8.270 nan 0.000 0.502 234 L N 1.812 123.020 121.223 -0.025 0.000 2.385 234 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 234 L C -1.446 175.399 176.870 -0.041 0.000 0.990 234 L CA -0.582 54.235 54.840 -0.039 0.000 0.821 234 L CB 2.187 44.225 42.059 -0.035 0.000 1.279 234 L HN 0.311 nan 8.230 nan 0.000 0.412 235 V N 6.327 126.202 119.914 -0.065 0.000 2.540 235 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 235 V C -0.154 175.897 176.094 -0.072 0.000 1.035 235 V CA -0.427 61.831 62.300 -0.070 0.000 0.873 235 V CB 1.748 33.518 31.823 -0.088 0.000 0.992 235 V HN 0.630 nan 8.190 nan 0.000 0.428 236 I N 4.721 125.246 120.570 -0.074 0.000 2.389 236 I HA 0.473 4.642 4.170 -0.000 0.000 0.288 236 I C -0.760 175.283 176.117 -0.122 0.000 0.999 236 I CA -0.757 60.497 61.300 -0.077 0.000 1.129 236 I CB 2.036 40.004 38.000 -0.053 0.000 1.288 236 I HN 0.283 nan 8.210 nan 0.000 0.444 237 V N 5.814 125.673 119.914 -0.091 0.000 2.334 237 V HA 0.503 4.623 4.120 -0.000 0.000 0.281 237 V C -0.501 175.537 176.094 -0.094 0.000 1.016 237 V CA -0.462 61.773 62.300 -0.108 0.000 0.832 237 V CB 1.184 32.974 31.823 -0.055 0.000 0.999 237 V HN 0.762 nan 8.190 nan 0.000 0.439 238 N N 2.734 121.353 118.700 -0.135 0.000 2.636 238 N HA 0.452 5.192 4.740 -0.000 0.000 0.261 238 N C 0.158 175.615 175.510 -0.088 0.000 1.195 238 N CA -0.701 52.297 53.050 -0.087 0.000 0.902 238 N CB 2.054 40.515 38.487 -0.043 0.000 1.627 238 N HN 0.376 nan 8.380 nan 0.000 0.491 239 L N 0.453 121.584 121.223 -0.153 0.000 2.240 239 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 239 L C 0.565 177.288 176.870 -0.245 0.000 1.106 239 L CA 0.975 55.632 54.840 -0.306 0.000 0.793 239 L CB -0.011 41.795 42.059 -0.422 0.000 0.927 239 L HN 0.511 nan 8.230 nan 0.000 0.446 240 Q N -0.408 119.322 119.800 -0.117 0.000 2.241 240 Q HA 0.347 4.687 4.340 -0.000 0.000 0.262 240 Q C -2.255 173.737 176.000 -0.014 0.000 1.014 240 Q CA -2.124 53.630 55.803 -0.083 0.000 0.885 240 Q CB 1.604 30.312 28.738 -0.050 0.000 1.311 240 Q HN -0.115 nan 8.270 nan 0.000 0.461 241 P HA -0.023 nan 4.420 nan 0.000 0.272 241 P C -0.693 176.613 177.300 0.010 0.000 1.223 241 P CA 0.022 63.130 63.100 0.014 0.000 0.784 241 P CB 0.658 32.349 31.700 -0.015 0.000 0.923 242 T N -2.463 112.100 114.554 0.014 0.000 2.940 242 T HA 0.312 4.661 4.350 -0.000 0.000 0.288 242 T C 1.097 175.760 174.700 -0.061 0.000 1.045 242 T CA -0.850 61.242 62.100 -0.013 0.000 1.018 242 T CB 1.571 70.442 68.868 0.005 0.000 1.151 242 T HN 0.314 nan 8.240 nan 0.000 0.529 243 K N -0.613 119.691 120.400 -0.160 0.000 2.209 243 K HA -0.100 4.219 4.320 -0.000 0.000 0.204 243 K C 0.603 176.966 176.600 -0.395 0.000 1.048 243 K CA 1.094 57.188 56.287 -0.322 0.000 0.940 243 K CB -0.090 32.116 32.500 -0.489 0.000 0.729 243 K HN 0.627 nan 8.250 nan 0.000 0.451 244 H N -0.112 119.004 119.070 0.077 0.000 2.467 244 H HA 0.095 4.651 4.556 -0.000 0.000 0.275 244 H C 0.209 175.605 175.328 0.112 0.000 1.131 244 H CA -0.281 55.861 56.048 0.156 0.000 0.989 244 H CB 0.662 30.506 29.762 0.136 0.000 1.696 244 H HN 0.184 nan 8.280 nan 0.000 0.574 245 D N 1.392 121.855 120.400 0.105 0.000 2.158 245 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 245 D C 2.301 178.621 176.300 0.034 0.000 0.995 245 D CA 1.088 55.127 54.000 0.065 0.000 0.846 245 D CB 0.136 40.964 40.800 0.047 0.000 0.941 245 D HN 0.576 nan 8.370 nan 0.000 0.456 246 R N 0.003 120.486 120.500 -0.028 0.000 2.189 246 R HA -0.078 4.261 4.340 -0.000 0.000 0.223 246 R C 1.662 177.862 176.300 -0.167 0.000 1.092 246 R CA 1.134 57.158 56.100 -0.126 0.000 0.989 246 R CB -0.587 29.589 30.300 -0.207 0.000 0.876 246 R HN 0.330 nan 8.270 nan 0.000 0.457 247 H N 0.746 119.838 119.070 0.037 0.000 2.535 247 H HA 0.256 4.811 4.556 -0.000 0.000 0.273 247 H C 0.583 175.910 175.328 -0.003 0.000 0.983 247 H CA 0.612 56.668 56.048 0.012 0.000 1.238 247 H CB 0.086 29.847 29.762 -0.001 0.000 1.412 247 H HN 0.338 nan 8.280 nan 0.000 0.562 248 A N 1.271 124.148 122.820 0.096 0.000 2.425 248 A HA 0.031 4.350 4.320 -0.000 0.000 0.249 248 A C 0.877 178.474 177.584 0.022 0.000 1.084 248 A CA -0.295 51.768 52.037 0.042 0.000 0.781 248 A CB 0.459 19.470 19.000 0.020 0.000 1.019 248 A HN 0.253 nan 8.150 nan 0.000 0.490 249 D N 0.103 120.510 120.400 0.011 0.000 2.289 249 D HA 0.072 4.712 4.640 -0.000 0.000 0.207 249 D C -0.279 176.024 176.300 0.006 0.000 0.966 249 D CA 1.041 55.047 54.000 0.010 0.000 0.868 249 D CB 0.264 41.069 40.800 0.008 0.000 0.943 249 D HN 0.320 nan 8.370 nan 0.000 0.514 250 L N 0.375 121.593 121.223 -0.007 0.000 2.493 250 L HA 0.348 4.688 4.340 -0.000 0.000 0.265 250 L C -1.466 175.374 176.870 -0.050 0.000 0.954 250 L CA -0.478 54.352 54.840 -0.017 0.000 0.844 250 L CB 2.178 44.230 42.059 -0.012 0.000 1.302 250 L HN -0.348 nan 8.230 nan 0.000 0.405 251 R N 5.750 126.206 120.500 -0.073 0.000 2.409 251 R HA 0.693 5.033 4.340 -0.000 0.000 0.313 251 R C -1.197 174.918 176.300 -0.308 0.000 0.953 251 R CA -0.473 55.513 56.100 -0.191 0.000 0.849 251 R CB 1.562 31.783 30.300 -0.131 0.000 1.171 251 R HN 0.568 nan 8.270 nan 0.000 0.458 252 I N 3.226 123.576 120.570 -0.365 0.000 2.355 252 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 252 I C -0.443 175.419 176.117 -0.426 0.000 0.999 252 I CA -0.819 60.309 61.300 -0.286 0.000 1.163 252 I CB 1.420 39.345 38.000 -0.125 0.000 1.316 252 I HN 0.541 nan 8.210 nan 0.000 0.454 253 H N 4.772 123.807 119.070 -0.059 0.000 2.690 253 H HA 0.705 5.260 4.556 -0.000 0.000 0.280 253 H C 0.300 175.553 175.328 -0.125 0.000 1.138 253 H CA -0.368 55.603 56.048 -0.129 0.000 1.241 253 H CB 1.174 30.850 29.762 -0.143 0.000 1.394 253 H HN 0.838 nan 8.280 nan 0.000 0.489 254 G N 0.861 109.610 108.800 -0.086 0.000 2.506 254 G HA2 0.174 4.134 3.960 -0.000 0.000 0.292 254 G HA3 0.174 4.134 3.960 -0.000 0.000 0.292 254 G C -1.724 173.091 174.900 -0.142 0.000 1.425 254 G CA -1.027 44.028 45.100 -0.075 0.000 0.788 254 G HN 0.256 nan 8.290 nan 0.000 0.490 255 Y N 0.985 121.321 120.300 0.060 0.000 2.632 255 Y HA 0.160 4.710 4.550 -0.000 0.000 0.329 255 Y C 2.232 178.126 175.900 -0.010 0.000 1.174 255 Y CA 0.554 58.669 58.100 0.025 0.000 1.469 255 Y CB 1.035 39.520 38.460 0.041 0.000 1.242 255 Y HN 0.449 nan 8.280 nan 0.000 0.540 256 V N -0.504 119.469 119.914 0.098 0.000 2.380 256 V HA -0.287 3.832 4.120 -0.000 0.000 0.251 256 V C 1.459 177.566 176.094 0.021 0.000 1.063 256 V CA 2.176 64.493 62.300 0.029 0.000 1.055 256 V CB -0.239 31.580 31.823 -0.006 0.000 0.657 256 V HN 0.677 nan 8.190 nan 0.000 0.455 257 D N 0.125 120.549 120.400 0.041 0.000 2.144 257 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 257 D C 2.207 178.505 176.300 -0.003 0.000 0.984 257 D CA 1.746 55.747 54.000 0.001 0.000 0.834 257 D CB -0.177 40.617 40.800 -0.011 0.000 0.955 257 D HN 0.734 nan 8.370 nan 0.000 0.465 258 E N 0.255 120.481 120.200 0.043 0.000 2.072 258 E HA -0.108 4.241 4.350 -0.000 0.000 0.190 258 E C 2.086 178.673 176.600 -0.021 0.000 0.982 258 E CA 0.508 56.922 56.400 0.024 0.000 0.803 258 E CB 0.256 30.011 29.700 0.092 0.000 0.755 258 E HN 0.002 nan 8.360 nan 0.000 0.453 259 V N 1.286 121.194 119.914 -0.009 0.000 2.295 259 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 259 V C 2.483 178.521 176.094 -0.093 0.000 1.049 259 V CA 1.493 63.763 62.300 -0.049 0.000 1.024 259 V CB -0.374 31.433 31.823 -0.027 0.000 0.648 259 V HN 0.391 nan 8.190 nan 0.000 0.447 260 M N -0.466 119.090 119.600 -0.073 0.000 2.132 260 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 260 M C 2.293 178.516 176.300 -0.129 0.000 1.065 260 M CA 1.799 57.042 55.300 -0.094 0.000 1.122 260 M CB -1.731 30.820 32.600 -0.082 0.000 1.365 260 M HN 0.375 nan 8.290 nan 0.000 0.411 261 T N 0.404 114.889 114.554 -0.115 0.000 2.746 261 T HA -0.114 4.235 4.350 -0.000 0.000 0.267 261 T C 2.042 176.621 174.700 -0.202 0.000 1.039 261 T CA 1.200 63.226 62.100 -0.124 0.000 1.142 261 T CB -0.138 68.679 68.868 -0.086 0.000 0.866 261 T HN 0.370 nan 8.240 nan 0.000 0.444 262 R N 0.160 120.503 120.500 -0.262 0.000 2.075 262 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 262 R C 2.406 178.235 176.300 -0.785 0.000 1.126 262 R CA 0.860 56.669 56.100 -0.485 0.000 0.963 262 R CB -0.557 29.494 30.300 -0.414 0.000 0.858 262 R HN 0.240 nan 8.270 nan 0.000 0.435 263 L N 0.706 121.629 121.223 -0.501 0.000 2.017 263 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 263 L C 2.092 178.755 176.870 -0.345 0.000 1.073 263 L CA 1.831 56.418 54.840 -0.422 0.000 0.745 263 L CB -0.321 41.602 42.059 -0.227 0.000 0.894 263 L HN 0.103 nan 8.230 nan 0.000 0.432 264 M N -0.064 119.389 119.600 -0.244 0.000 2.159 264 M HA -0.159 4.320 4.480 -0.000 0.000 0.263 264 M C 2.499 178.722 176.300 -0.129 0.000 1.063 264 M CA 2.118 57.325 55.300 -0.155 0.000 1.110 264 M CB -1.890 30.643 32.600 -0.111 0.000 1.374 264 M HN 0.545 nan 8.290 nan 0.000 0.411 265 E N -0.167 119.920 120.200 -0.188 0.000 2.077 265 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 265 E C 1.783 178.376 176.600 -0.012 0.000 0.989 265 E CA 1.854 58.187 56.400 -0.112 0.000 0.800 265 E CB -1.236 28.367 29.700 -0.161 0.000 0.746 265 E HN 0.613 nan 8.360 nan 0.000 0.452 266 H N -0.045 118.889 119.070 -0.227 0.000 2.389 266 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 266 H C 2.235 177.607 175.328 0.074 0.000 1.081 266 H CA 1.249 57.146 56.048 -0.251 0.000 1.345 266 H CB -0.303 29.003 29.762 -0.761 0.000 1.393 266 H HN 0.351 nan 8.280 nan 0.000 0.520 267 L N -0.679 120.564 121.223 0.033 0.000 2.478 267 L HA 0.080 4.420 4.340 -0.000 0.000 0.223 267 L C 1.387 178.409 176.870 0.254 0.000 1.140 267 L CA 0.650 55.554 54.840 0.106 0.000 0.842 267 L CB -0.122 41.848 42.059 -0.148 0.000 0.953 267 L HN 0.433 nan 8.230 nan 0.000 0.452 268 G N 0.761 109.666 108.800 0.176 0.000 2.160 268 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 268 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 268 G C -0.087 174.867 174.900 0.091 0.000 1.022 268 G CA -0.155 45.033 45.100 0.147 0.000 0.741 268 G HN 0.224 nan 8.290 nan 0.000 0.508 269 L N -0.173 121.080 121.223 0.050 0.000 2.334 269 L HA 0.590 4.929 4.340 -0.000 0.000 0.276 269 L C 0.570 177.443 176.870 0.005 0.000 1.014 269 L CA -0.925 53.931 54.840 0.025 0.000 0.815 269 L CB 1.609 43.672 42.059 0.008 0.000 1.268 269 L HN 0.134 nan 8.230 nan 0.000 0.428 270 E N 2.186 122.392 120.200 0.009 0.000 2.313 270 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 270 E C -0.773 175.825 176.600 -0.003 0.000 1.038 270 E CA -0.630 55.772 56.400 0.003 0.000 0.863 270 E CB 1.929 31.636 29.700 0.011 0.000 1.060 270 E HN 0.398 nan 8.360 nan 0.000 0.402 271 I N 5.449 126.015 120.570 -0.007 0.000 2.379 271 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 271 I C -1.708 174.417 176.117 0.015 0.000 1.063 271 I CA -1.708 59.590 61.300 -0.005 0.000 1.351 271 I CB 0.375 38.366 38.000 -0.015 0.000 1.410 271 I HN 0.259 nan 8.210 nan 0.000 0.505 272 P HA 0.162 nan 4.420 nan 0.000 0.272 272 P C -0.577 176.764 177.300 0.068 0.000 1.230 272 P CA -0.457 62.667 63.100 0.041 0.000 0.788 272 P CB 0.765 32.490 31.700 0.042 0.000 0.949 273 A N 1.559 124.421 122.820 0.070 0.000 2.351 273 A HA 0.314 4.634 4.320 -0.000 0.000 0.257 273 A C -0.969 176.717 177.584 0.169 0.000 1.087 273 A CA -0.395 51.701 52.037 0.098 0.000 0.798 273 A CB -0.051 18.982 19.000 0.054 0.000 1.033 273 A HN 0.699 nan 8.150 nan 0.000 0.488 274 W N 1.711 123.000 121.300 -0.019 0.000 2.411 274 W HA 0.521 5.181 4.660 -0.001 0.000 0.317 274 W C -0.917 175.586 176.519 -0.026 0.000 1.030 274 W CA -0.486 56.844 57.345 -0.024 0.000 1.239 274 W CB 1.490 30.932 29.460 -0.030 0.000 1.304 274 W HN 0.646 nan 8.180 nan 0.000 0.437 275 D N 4.705 124.834 120.400 -0.453 0.000 3.088 275 D HA 0.444 5.084 4.640 -0.000 0.000 0.310 275 D C 0.456 176.276 176.300 -0.799 0.000 1.351 275 D CA 0.932 54.645 54.000 -0.477 0.000 0.921 275 D CB -0.201 40.451 40.800 -0.247 0.000 1.045 275 D HN 0.694 nan 8.370 nan 0.000 0.504 276 G N 1.648 109.472 108.800 -1.626 0.000 2.707 276 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 276 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 276 G C -2.756 171.441 174.900 -1.171 0.000 1.315 276 G CA -1.031 43.186 45.100 -1.470 0.000 0.832 276 G HN 0.148 nan 8.290 nan 0.000 0.573 277 P HA 0.373 nan 4.420 nan 0.000 0.267 277 P C -0.478 176.773 177.300 -0.082 0.000 1.205 277 P CA 0.206 63.314 63.100 0.013 0.000 0.765 277 P CB 0.708 32.436 31.700 0.047 0.000 0.828 278 R N 1.992 122.490 120.500 -0.003 0.000 2.564 278 R HA 0.448 4.788 4.340 -0.000 0.000 0.284 278 R C -1.129 175.180 176.300 0.016 0.000 1.031 278 R CA -1.035 55.051 56.100 -0.024 0.000 0.904 278 R CB 1.879 32.149 30.300 -0.050 0.000 1.199 278 R HN 0.210 nan 8.270 nan 0.000 0.443 279 V N 3.914 123.828 119.914 0.001 0.000 2.370 279 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 279 V C -0.271 175.822 176.094 -0.002 0.000 1.029 279 V CA -0.810 61.496 62.300 0.009 0.000 0.870 279 V CB 1.477 33.304 31.823 0.006 0.000 0.984 279 V HN 0.482 nan 8.190 nan 0.000 0.451 280 L N 4.478 125.700 121.223 -0.001 0.000 2.316 280 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 280 L C 1.098 177.950 176.870 -0.029 0.000 1.006 280 L CA 0.353 55.177 54.840 -0.026 0.000 0.836 280 L CB 1.401 43.430 42.059 -0.050 0.000 1.221 280 L HN 0.551 nan 8.230 nan 0.000 0.418 281 E N 3.645 123.828 120.200 -0.028 0.000 2.072 281 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 281 E C 0.069 176.649 176.600 -0.033 0.000 0.982 281 E CA 1.020 57.406 56.400 -0.024 0.000 0.803 281 E CB 0.164 29.850 29.700 -0.023 0.000 0.755 281 E HN 0.558 nan 8.360 nan 0.000 0.453 282 R N -0.514 119.959 120.500 -0.046 0.000 2.686 282 R HA 0.589 4.929 4.340 -0.000 0.000 0.286 282 R C -0.634 175.619 176.300 -0.079 0.000 0.969 282 R CA -0.519 55.550 56.100 -0.051 0.000 0.898 282 R CB 2.164 32.445 30.300 -0.032 0.000 1.183 282 R HN -0.009 nan 8.270 nan 0.000 0.456 283 A N 3.029 125.792 122.820 -0.094 0.000 2.366 283 A HA 0.437 4.757 4.320 -0.000 0.000 0.249 283 A C -0.263 177.276 177.584 -0.075 0.000 1.084 283 A CA -0.196 51.770 52.037 -0.120 0.000 0.794 283 A CB 0.384 19.306 19.000 -0.130 0.000 1.034 283 A HN 0.573 nan 8.150 nan 0.000 0.491 284 L N 0.737 121.914 121.223 -0.076 0.000 2.331 284 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 284 L C -1.932 174.915 176.870 -0.038 0.000 1.015 284 L CA -2.091 52.720 54.840 -0.049 0.000 0.807 284 L CB 1.262 43.292 42.059 -0.048 0.000 1.293 284 L HN 0.493 nan 8.230 nan 0.000 0.451 285 P HA 0.132 nan 4.420 nan 0.000 0.269 285 P C -2.524 174.768 177.300 -0.013 0.000 1.215 285 P CA -0.797 62.296 63.100 -0.013 0.000 0.780 285 P CB -0.431 31.265 31.700 -0.006 0.000 0.898 286 P HA 0.067 nan 4.420 nan 0.000 0.268 286 P C -0.278 177.024 177.300 0.003 0.000 1.205 286 P CA 0.238 63.338 63.100 -0.000 0.000 0.771 286 P CB 0.565 32.274 31.700 0.015 0.000 0.858 287 L N 3.899 125.123 121.223 0.002 0.000 2.466 287 L HA 0.293 4.633 4.340 -0.000 0.000 0.257 287 L C -1.724 175.158 176.870 0.019 0.000 1.189 287 L CA -1.994 52.850 54.840 0.006 0.000 0.813 287 L CB -0.336 41.724 42.059 0.002 0.000 1.118 287 L HN 0.260 nan 8.230 nan 0.000 0.471 288 P HA 0.175 nan 4.420 nan 0.000 0.269 288 P C -1.398 175.928 177.300 0.043 0.000 1.215 288 P CA -0.229 62.890 63.100 0.031 0.000 0.780 288 P CB 0.500 32.216 31.700 0.027 0.000 0.898 289 R N 0.802 121.337 120.500 0.059 0.000 2.740 289 R HA 0.740 5.079 4.340 -0.000 0.000 0.273 289 R C -2.840 173.518 176.300 0.097 0.000 0.998 289 R CA -2.093 54.056 56.100 0.083 0.000 0.900 289 R CB -0.491 29.870 30.300 0.102 0.000 1.223 289 R HN 0.141 nan 8.270 nan 0.000 0.466 290 P HA 0.141 nan 4.420 nan 0.000 0.268 290 P C -2.311 175.053 177.300 0.107 0.000 1.208 290 P CA -0.734 62.434 63.100 0.113 0.000 0.777 290 P CB -0.038 31.749 31.700 0.145 0.000 0.875 291 P HA 0.021 nan 4.420 nan 0.000 0.270 291 P C -0.265 176.977 177.300 -0.096 0.000 1.223 291 P CA -0.069 63.026 63.100 -0.007 0.000 0.785 291 P CB 0.329 32.015 31.700 -0.024 0.000 0.923 292 T N 1.761 116.188 114.554 -0.212 0.000 2.869 292 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 292 T C -2.011 172.374 174.700 -0.525 0.000 0.987 292 T CA -1.375 60.378 62.100 -0.579 0.000 1.109 292 T CB -0.536 68.020 68.868 -0.520 0.000 0.932 292 T HN 0.252 nan 8.240 nan 0.000 0.518 293 P HA 0.321 nan 4.420 nan 0.000 0.274 293 P C 0.676 177.791 177.300 -0.309 0.000 1.260 293 P CA -0.502 62.342 63.100 -0.426 0.000 0.793 293 P CB 0.585 32.027 31.700 -0.430 0.000 1.048 294 K N -0.428 119.856 120.400 -0.194 0.000 2.097 294 K HA 0.002 4.321 4.320 -0.000 0.000 0.205 294 K C 0.453 176.987 176.600 -0.111 0.000 1.050 294 K CA 0.459 56.666 56.287 -0.132 0.000 0.938 294 K CB -0.505 31.936 32.500 -0.097 0.000 0.718 294 K HN 0.283 nan 8.250 nan 0.000 0.442 295 L N 0.000 121.155 121.223 -0.113 0.000 2.949 295 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 295 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 295 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502