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 1axd_1_A DATA FIRST_RESID 1 DATA SEQUENCE APMKLYGAVM SWNLTRCATA LEEAGSDYEI VPINFATAEH KSPEHLVRNP DATA SEQUENCE FGQVPALQDG DLYLFESRAI CKYAARKNKP ELLREGXNLE EAAMVDVWIE DATA SEQUENCE VEANQYTAAL NPILFQVLIS PMLGGTTDQK VVDENLEKLK KVLEVYEARL DATA SEQUENCE TKCKYLAGDF LSLADLNHVS VTLCLFATPY ASVLDAYPHV KAWWSGLMER DATA SEQUENCE PSVQKVAALM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.049 nan 4.420 nan 0.000 0.280 2 P C -1.022 176.310 177.300 0.052 0.000 1.244 2 P CA -0.429 62.693 63.100 0.036 0.000 0.784 2 P CB 0.363 32.066 31.700 0.004 0.000 0.913 3 M N 3.990 123.649 119.600 0.097 0.000 2.243 3 M HA -0.036 nan 4.480 nan 0.000 0.341 3 M C -0.256 176.090 176.300 0.078 0.000 1.130 3 M CA 1.019 56.379 55.300 0.099 0.000 1.162 3 M CB 0.692 33.378 32.600 0.144 0.000 1.497 3 M HN 0.579 8.852 8.290 0.127 0.093 0.456 4 K N 0.871 121.267 120.400 -0.006 0.000 2.240 4 K HA 0.586 nan 4.320 nan 0.000 0.271 4 K C -1.404 175.038 176.600 -0.262 0.000 1.018 4 K CA -2.006 54.172 56.287 -0.181 0.000 0.874 4 K CB 0.300 32.577 32.500 -0.372 0.000 1.098 4 K HN 0.097 8.355 8.250 0.013 0.000 0.458 5 L N 6.183 127.326 121.223 -0.135 0.000 2.257 5 L HA 0.402 nan 4.340 nan 0.000 0.290 5 L C -2.041 174.756 176.870 -0.122 0.000 1.044 5 L CA -1.185 53.635 54.840 -0.034 0.000 0.810 5 L CB 1.483 43.610 42.059 0.114 0.000 1.193 5 L HN 0.873 8.976 8.230 -0.028 0.110 0.425 6 Y N 6.433 126.834 120.300 0.169 0.000 2.327 6 Y HA 0.455 nan 4.550 nan 0.000 0.336 6 Y C -0.365 175.607 175.900 0.119 0.000 1.035 6 Y CA -0.658 57.539 58.100 0.162 0.000 1.165 6 Y CB 0.554 39.167 38.460 0.255 0.000 1.181 6 Y HN 0.954 9.399 8.280 0.275 0.000 0.494 7 G N 2.136 111.046 108.800 0.182 0.000 2.321 7 G HA2 -0.163 nan 3.960 nan 0.000 0.339 7 G HA3 -0.163 nan 3.960 nan 0.000 0.339 7 G C -2.889 171.987 174.900 -0.039 0.000 1.518 7 G CA -0.159 44.965 45.100 0.040 0.000 0.994 7 G HN 0.419 8.702 8.290 0.170 0.109 0.668 8 A N -0.370 122.356 122.820 -0.157 0.000 2.366 8 A HA 0.408 nan 4.320 nan 0.000 0.272 8 A C 1.354 178.892 177.584 -0.077 0.000 1.135 8 A CA -1.044 50.905 52.037 -0.147 0.000 0.804 8 A CB 0.893 19.733 19.000 -0.268 0.000 1.064 8 A HN 0.198 8.190 8.150 -0.262 0.000 0.499 9 V N 0.358 120.258 119.914 -0.024 0.000 2.944 9 V HA -0.380 nan 4.120 nan 0.000 0.265 9 V C 0.472 176.584 176.094 0.029 0.000 1.125 9 V CA 2.355 64.668 62.300 0.022 0.000 1.145 9 V CB -0.722 31.125 31.823 0.039 0.000 0.725 9 V HN 0.630 8.805 8.190 -0.024 0.000 0.510 10 M N -6.699 112.896 119.600 -0.009 0.000 2.619 10 M HA 0.020 nan 4.480 nan 0.000 0.251 10 M C 0.092 176.387 176.300 -0.008 0.000 1.106 10 M CA 0.738 56.045 55.300 0.012 0.000 1.086 10 M CB -0.307 32.287 32.600 -0.010 0.000 1.465 10 M HN -0.617 7.569 8.290 -0.047 0.076 0.506 11 S N 1.657 117.324 115.700 -0.055 0.000 2.475 11 S HA 0.095 nan 4.470 nan 0.000 0.281 11 S C 0.551 175.143 174.600 -0.013 0.000 1.198 11 S CA -1.593 56.518 58.200 -0.147 0.000 1.063 11 S CB 1.270 64.383 63.200 -0.145 0.000 0.972 11 S HN -0.406 7.817 8.310 -0.048 0.058 0.486 12 W N 5.733 127.081 121.300 0.079 0.000 2.961 12 W HA 0.009 nan 4.660 nan 0.000 0.240 12 W C -0.189 176.378 176.519 0.081 0.000 1.305 12 W CA -0.102 57.293 57.345 0.083 0.000 1.465 12 W CB -0.955 28.558 29.460 0.088 0.000 1.135 12 W HN 0.695 8.532 8.180 -0.571 0.000 0.688 13 N N 1.324 120.090 118.700 0.109 0.000 2.368 13 N HA -0.119 nan 4.740 nan 0.000 0.176 13 N C 1.344 176.926 175.510 0.119 0.000 1.021 13 N CA 3.199 56.330 53.050 0.134 0.000 0.888 13 N CB 0.581 39.104 38.487 0.060 0.000 0.995 13 N HN -0.448 7.801 8.380 -0.090 0.077 0.437 14 L N -2.310 118.968 121.223 0.092 0.000 2.179 14 L HA -0.078 nan 4.340 nan 0.000 0.208 14 L C 1.442 178.372 176.870 0.100 0.000 1.096 14 L CA 2.660 57.554 54.840 0.091 0.000 0.779 14 L CB -0.325 41.777 42.059 0.072 0.000 0.922 14 L HN -0.742 7.525 8.230 0.062 0.000 0.443 15 T N -4.030 110.602 114.554 0.130 0.000 3.085 15 T HA -0.192 nan 4.350 nan 0.000 0.263 15 T C 1.446 176.225 174.700 0.132 0.000 1.127 15 T CA 3.074 65.257 62.100 0.138 0.000 1.103 15 T CB -0.761 68.209 68.868 0.170 0.000 0.921 15 T HN -0.137 8.191 8.240 0.146 0.000 0.510 16 R N 1.883 122.469 120.500 0.143 0.000 2.073 16 R HA -0.205 nan 4.340 nan 0.000 0.229 16 R C 1.493 177.838 176.300 0.075 0.000 1.120 16 R CA 3.625 59.800 56.100 0.125 0.000 0.967 16 R CB -0.105 30.279 30.300 0.140 0.000 0.862 16 R HN -0.490 7.729 8.270 0.162 0.148 0.436 17 C N -1.983 117.351 119.300 0.056 0.000 2.446 17 C HA -0.164 nan 4.460 nan 0.000 0.277 17 C C 1.967 176.912 174.990 -0.075 0.000 1.275 17 C CA 2.896 61.915 59.018 0.001 0.000 1.727 17 C CB -1.706 26.040 27.740 0.009 0.000 2.010 17 C HN -0.535 7.659 8.230 0.078 0.083 0.486 18 A N -1.020 121.772 122.820 -0.047 0.000 1.972 18 A HA -0.315 nan 4.320 nan 0.000 0.219 18 A C 1.731 179.298 177.584 -0.028 0.000 1.169 18 A CA 3.395 55.386 52.037 -0.075 0.000 0.635 18 A CB -0.960 18.092 19.000 0.087 0.000 0.810 18 A HN 0.115 8.209 8.150 0.016 0.066 0.446 19 T N 1.120 115.688 114.554 0.023 0.000 2.708 19 T HA -0.365 nan 4.350 nan 0.000 0.266 19 T C 1.928 176.633 174.700 0.010 0.000 1.037 19 T CA 4.858 66.981 62.100 0.039 0.000 1.146 19 T CB -0.507 68.403 68.868 0.069 0.000 0.865 19 T HN -0.352 7.806 8.240 0.042 0.108 0.435 20 A N 1.095 123.911 122.820 -0.007 0.000 1.930 20 A HA -0.179 nan 4.320 nan 0.000 0.217 20 A C 1.806 179.358 177.584 -0.052 0.000 1.175 20 A CA 3.009 55.036 52.037 -0.016 0.000 0.627 20 A CB -0.865 18.134 19.000 -0.002 0.000 0.815 20 A HN -0.610 7.540 8.150 -0.000 0.000 0.443 21 L N -2.121 119.023 121.223 -0.131 0.000 2.093 21 L HA -0.432 nan 4.340 nan 0.000 0.208 21 L C 2.386 179.223 176.870 -0.056 0.000 1.085 21 L CA 3.315 58.036 54.840 -0.200 0.000 0.755 21 L CB -0.427 41.250 42.059 -0.636 0.000 0.904 21 L HN -0.023 8.111 8.230 -0.159 0.000 0.435 22 E N -1.421 118.779 120.200 -0.001 0.000 2.106 22 E HA -0.275 nan 4.350 nan 0.000 0.192 22 E C 2.111 178.738 176.600 0.045 0.000 0.984 22 E CA 2.712 59.166 56.400 0.090 0.000 0.806 22 E CB -0.554 29.206 29.700 0.100 0.000 0.750 22 E HN -0.249 8.083 8.360 -0.046 0.000 0.458 23 E N -0.682 119.528 120.200 0.016 0.000 2.112 23 E HA -0.134 nan 4.350 nan 0.000 0.190 23 E C 1.221 177.820 176.600 -0.002 0.000 0.979 23 E CA 1.743 58.146 56.400 0.004 0.000 0.814 23 E CB -0.102 29.597 29.700 -0.002 0.000 0.762 23 E HN -0.512 7.746 8.360 0.006 0.106 0.460 24 A N -4.291 118.524 122.820 -0.008 0.000 2.167 24 A HA 0.045 nan 4.320 nan 0.000 0.214 24 A C 0.638 178.219 177.584 -0.005 0.000 1.151 24 A CA 0.644 52.671 52.037 -0.018 0.000 0.735 24 A CB -0.037 18.941 19.000 -0.036 0.000 0.802 24 A HN -0.109 8.034 8.150 -0.013 0.000 0.467 25 G N -1.132 107.679 108.800 0.018 0.000 2.289 25 G HA2 -0.306 nan 3.960 nan 0.000 0.280 25 G HA3 -0.306 nan 3.960 nan 0.000 0.280 25 G C -0.367 174.562 174.900 0.047 0.000 1.089 25 G CA 0.238 45.359 45.100 0.035 0.000 0.939 25 G HN -0.580 7.561 8.290 0.024 0.163 0.499 26 S N -0.672 115.073 115.700 0.076 0.000 2.632 26 S HA 0.024 nan 4.470 nan 0.000 0.271 26 S C -0.795 173.917 174.600 0.186 0.000 1.260 26 S CA 0.202 58.461 58.200 0.098 0.000 1.010 26 S CB 1.511 64.749 63.200 0.063 0.000 0.965 26 S HN -0.093 8.263 8.310 0.077 0.000 0.534 27 D N 3.450 123.936 120.400 0.143 0.000 2.347 27 D HA 0.244 nan 4.640 nan 0.000 0.235 27 D C -1.846 174.572 176.300 0.197 0.000 1.149 27 D CA -0.743 53.327 54.000 0.118 0.000 0.850 27 D CB 0.627 41.462 40.800 0.058 0.000 1.061 27 D HN 0.288 8.719 8.370 0.101 0.000 0.487 28 Y N 0.480 120.778 120.300 -0.002 0.000 2.689 28 Y HA 0.706 nan 4.550 nan 0.000 0.333 28 Y C -2.762 173.126 175.900 -0.020 0.000 1.208 28 Y CA -1.476 56.619 58.100 -0.009 0.000 1.055 28 Y CB 2.669 41.130 38.460 0.002 0.000 1.304 28 Y HN -0.356 7.911 8.280 -0.021 0.000 0.455 29 E N -1.921 118.184 120.200 -0.157 0.000 2.408 29 E HA 0.468 nan 4.350 nan 0.000 0.275 29 E C -2.302 174.271 176.600 -0.044 0.000 0.935 29 E CA -1.836 54.416 56.400 -0.247 0.000 0.775 29 E CB 4.250 33.855 29.700 -0.157 0.000 1.277 29 E HN 0.441 8.861 8.360 0.099 0.000 0.455 30 I N 0.886 121.427 120.570 -0.048 0.000 2.428 30 I HA 0.589 nan 4.170 nan 0.000 0.296 30 I C -0.770 175.322 176.117 -0.043 0.000 0.985 30 I CA -0.964 60.341 61.300 0.009 0.000 1.260 30 I CB 1.649 39.685 38.000 0.060 0.000 1.389 30 I HN 0.145 8.292 8.210 -0.106 0.000 0.484 31 V N 5.895 125.775 119.914 -0.057 0.000 2.357 31 V HA 0.449 nan 4.120 nan 0.000 0.281 31 V C -1.844 174.292 176.094 0.070 0.000 1.015 31 V CA -3.413 58.887 62.300 -0.000 0.000 0.827 31 V CB 1.664 33.470 31.823 -0.028 0.000 1.018 31 V HN 0.917 9.068 8.190 -0.065 0.000 0.432 32 P HA 0.103 nan 4.420 nan 0.000 0.266 32 P C -1.688 175.601 177.300 -0.017 0.000 1.195 32 P CA -0.101 62.991 63.100 -0.014 0.000 0.768 32 P CB 0.571 32.251 31.700 -0.034 0.000 0.838 33 I N 1.587 122.090 120.570 -0.112 0.000 2.418 33 I HA -0.037 nan 4.170 nan 0.000 0.287 33 I C -1.340 174.618 176.117 -0.265 0.000 1.008 33 I CA -2.296 58.912 61.300 -0.152 0.000 1.104 33 I CB 1.464 39.343 38.000 -0.202 0.000 1.264 33 I HN -0.119 7.984 8.210 -0.177 0.000 0.438 34 N N 7.459 126.087 118.700 -0.121 0.000 2.422 34 N HA 0.065 nan 4.740 nan 0.000 0.264 34 N C 0.060 175.606 175.510 0.060 0.000 1.063 34 N CA -0.988 52.009 53.050 -0.089 0.000 0.959 34 N CB 0.832 39.311 38.487 -0.013 0.000 1.087 34 N HN -0.322 8.275 8.380 -0.052 -0.248 0.483 35 F N 5.194 125.110 119.950 -0.058 0.000 2.416 35 F HA -0.043 nan 4.527 nan 0.000 0.296 35 F C 1.441 177.259 175.800 0.029 0.000 1.099 35 F CA 0.332 58.297 58.000 -0.058 0.000 1.427 35 F CB -0.388 38.503 39.000 -0.182 0.000 1.079 35 F HN 0.575 8.809 8.300 -0.110 0.000 0.536 36 A N -0.046 122.887 122.820 0.187 0.000 1.978 36 A HA -0.262 nan 4.320 nan 0.000 0.220 36 A C 0.280 177.924 177.584 0.100 0.000 1.170 36 A CA 2.879 54.987 52.037 0.117 0.000 0.636 36 A CB -0.801 18.241 19.000 0.070 0.000 0.810 36 A HN -0.405 8.039 8.150 0.136 -0.213 0.448 37 T N -7.562 107.055 114.554 0.104 0.000 3.176 37 T HA 0.125 nan 4.350 nan 0.000 0.263 37 T C 0.269 175.024 174.700 0.091 0.000 1.021 37 T CA -1.788 60.358 62.100 0.076 0.000 0.905 37 T CB -1.321 67.578 68.868 0.052 0.000 1.057 37 T HN -0.473 7.821 8.240 0.114 0.015 0.558 38 A N 0.854 123.767 122.820 0.156 0.000 2.748 38 A HA -0.466 nan 4.320 nan 0.000 0.297 38 A C 0.910 178.555 177.584 0.101 0.000 1.508 38 A CA 1.348 53.467 52.037 0.135 0.000 0.799 38 A CB -1.474 17.520 19.000 -0.009 0.000 1.011 38 A HN -0.068 8.009 8.150 0.192 0.188 0.500 39 E N 0.116 120.430 120.200 0.190 0.000 2.153 39 E HA -0.366 nan 4.350 nan 0.000 0.194 39 E C 1.502 178.138 176.600 0.061 0.000 0.988 39 E CA 2.856 59.312 56.400 0.094 0.000 0.811 39 E CB 0.039 29.778 29.700 0.065 0.000 0.746 39 E HN -0.286 8.198 8.360 0.240 0.021 0.466 40 H N -3.854 115.197 119.070 -0.031 0.000 2.521 40 H HA -0.036 nan 4.556 nan 0.000 0.286 40 H C 1.066 176.422 175.328 0.047 0.000 1.034 40 H CA 1.695 57.663 56.048 -0.133 0.000 1.278 40 H CB -0.378 29.425 29.762 0.068 0.000 1.386 40 H HN -0.271 8.394 8.280 0.673 0.019 0.567 41 K N 0.416 120.624 120.400 -0.319 0.000 2.493 41 K HA 0.137 nan 4.320 nan 0.000 0.207 41 K C -0.639 175.888 176.600 -0.121 0.000 1.033 41 K CA -1.724 54.398 56.287 -0.275 0.000 1.161 41 K CB -0.695 31.562 32.500 -0.406 0.000 0.873 41 K HN -0.258 7.644 8.250 -0.280 0.181 0.491 42 S N 0.890 116.562 115.700 -0.047 0.000 2.632 42 S HA 0.441 nan 4.470 nan 0.000 0.271 42 S C -0.704 173.873 174.600 -0.039 0.000 1.260 42 S CA -2.544 55.637 58.200 -0.032 0.000 1.010 42 S CB 0.302 63.498 63.200 -0.006 0.000 0.965 42 S HN -0.483 7.665 8.310 -0.009 0.156 0.534 43 P HA -0.202 nan 4.420 nan 0.000 0.218 43 P C 1.410 178.656 177.300 -0.091 0.000 1.148 43 P CA 2.668 65.722 63.100 -0.076 0.000 0.822 43 P CB 0.067 31.731 31.700 -0.060 0.000 0.784 44 E N -4.381 115.782 120.200 -0.061 0.000 2.106 44 E HA -0.216 nan 4.350 nan 0.000 0.192 44 E C 1.610 178.131 176.600 -0.132 0.000 0.984 44 E CA 2.861 59.216 56.400 -0.076 0.000 0.806 44 E CB -0.727 28.957 29.700 -0.027 0.000 0.750 44 E HN 0.635 8.957 8.360 -0.037 0.015 0.458 45 H N -0.480 118.477 119.070 -0.189 0.000 2.448 45 H HA -0.037 nan 4.556 nan 0.000 0.292 45 H C 1.371 176.541 175.328 -0.263 0.000 1.035 45 H CA 2.486 58.391 56.048 -0.238 0.000 1.349 45 H CB 1.230 30.907 29.762 -0.141 0.000 1.425 45 H HN -0.726 7.460 8.280 0.031 0.113 0.539 46 L N -2.867 118.208 121.223 -0.247 0.000 2.353 46 L HA -0.211 nan 4.340 nan 0.000 0.220 46 L C 1.370 178.009 176.870 -0.386 0.000 1.133 46 L CA 2.327 56.983 54.840 -0.307 0.000 0.798 46 L CB 0.049 41.981 42.059 -0.211 0.000 0.922 46 L HN -0.094 8.055 8.230 -0.135 0.000 0.445 47 V N -9.189 110.479 119.914 -0.410 0.000 3.306 47 V HA -0.026 nan 4.120 nan 0.000 0.264 47 V C 0.647 176.292 176.094 -0.748 0.000 1.149 47 V CA 1.225 63.248 62.300 -0.462 0.000 1.143 47 V CB -0.679 30.921 31.823 -0.371 0.000 0.767 47 V HN -0.440 7.493 8.190 -0.366 0.037 0.476 48 R N -0.996 119.010 120.500 -0.823 0.000 2.103 48 R HA 0.081 nan 4.340 nan 0.000 0.212 48 R C 0.371 176.356 176.300 -0.526 0.000 1.107 48 R CA 1.345 56.951 56.100 -0.823 0.000 1.025 48 R CB 1.484 31.329 30.300 -0.758 0.000 0.929 48 R HN -0.229 7.418 8.270 -0.729 0.185 0.456 49 N N -2.085 116.198 118.700 -0.696 0.000 2.540 49 N HA 0.420 nan 4.740 nan 0.000 0.275 49 N C -1.718 173.401 175.510 -0.652 0.000 1.053 49 N CA -2.881 49.703 53.050 -0.776 0.000 0.876 49 N CB 2.051 40.242 38.487 -0.495 0.000 1.284 49 N HN -0.321 7.570 8.380 -0.816 0.000 0.518 50 P HA -0.024 nan 4.420 nan 0.000 0.225 50 P C -0.206 176.741 177.300 -0.589 0.000 1.148 50 P CA 1.563 64.295 63.100 -0.613 0.000 0.779 50 P CB 0.079 31.374 31.700 -0.675 0.000 0.780 51 F N -3.033 116.703 119.950 -0.357 0.000 2.692 51 F HA 0.118 nan 4.527 nan 0.000 0.303 51 F C 0.075 175.799 175.800 -0.126 0.000 1.114 51 F CA -0.071 57.814 58.000 -0.192 0.000 1.361 51 F CB -0.682 38.237 39.000 -0.136 0.000 1.063 51 F HN -0.727 7.523 8.300 -0.412 -0.197 0.550 52 G N -0.473 108.315 108.800 -0.020 0.000 2.393 52 G HA2 -0.397 nan 3.960 nan 0.000 0.299 52 G HA3 -0.397 nan 3.960 nan 0.000 0.299 52 G C -2.343 172.707 174.900 0.249 0.000 0.990 52 G CA 0.730 45.876 45.100 0.078 0.000 1.118 52 G HN -0.200 7.807 8.290 -0.160 0.187 0.513 53 Q N -4.713 115.264 119.800 0.296 0.000 2.648 53 Q HA 0.485 nan 4.340 nan 0.000 0.300 53 Q C -2.462 173.770 176.000 0.387 0.000 0.954 53 Q CA -1.921 54.077 55.803 0.324 0.000 0.757 53 Q CB 3.604 32.448 28.738 0.178 0.000 1.482 53 Q HN -0.590 7.807 8.270 0.211 0.000 0.437 54 V N -6.399 113.709 119.914 0.324 0.000 2.769 54 V HA 0.496 nan 4.120 nan 0.000 0.312 54 V C -1.642 174.576 176.094 0.207 0.000 1.058 54 V CA -3.969 58.503 62.300 0.288 0.000 0.952 54 V CB -0.299 31.649 31.823 0.208 0.000 1.019 54 V HN 0.222 8.593 8.190 0.302 0.000 0.445 55 P HA 0.322 nan 4.420 nan 0.000 0.276 55 P C -2.158 175.322 177.300 0.301 0.000 1.261 55 P CA -0.767 62.476 63.100 0.238 0.000 0.800 55 P CB 1.251 33.058 31.700 0.180 0.000 1.066 56 A N -3.072 119.963 122.820 0.359 0.000 2.517 56 A HA 0.571 nan 4.320 nan 0.000 0.297 56 A C -2.824 175.035 177.584 0.458 0.000 1.050 56 A CA -0.324 51.945 52.037 0.386 0.000 0.694 56 A CB 3.273 22.448 19.000 0.292 0.000 1.277 56 A HN -0.279 8.098 8.150 0.378 0.000 0.400 57 L N 1.736 123.175 121.223 0.360 0.000 2.362 57 L HA 0.759 nan 4.340 nan 0.000 0.271 57 L C -2.700 174.337 176.870 0.280 0.000 1.002 57 L CA -1.199 53.806 54.840 0.275 0.000 0.818 57 L CB 4.443 46.583 42.059 0.134 0.000 1.298 57 L HN 0.800 9.104 8.230 0.321 0.118 0.420 58 Q N 4.244 124.177 119.800 0.222 0.000 2.310 58 Q HA 0.376 nan 4.340 nan 0.000 0.270 58 Q C -2.454 173.545 176.000 -0.002 0.000 1.025 58 Q CA -1.109 54.735 55.803 0.069 0.000 0.772 58 Q CB 3.504 32.351 28.738 0.182 0.000 1.253 58 Q HN 0.348 8.724 8.270 0.176 0.000 0.450 59 D N 7.598 127.958 120.400 -0.066 0.000 2.464 59 D HA 0.289 nan 4.640 nan 0.000 0.243 59 D C -0.142 176.130 176.300 -0.046 0.000 1.104 59 D CA -1.452 52.553 54.000 0.008 0.000 0.883 59 D CB 1.042 41.914 40.800 0.120 0.000 1.050 59 D HN 0.209 8.490 8.370 -0.150 0.000 0.524 60 G N 7.117 115.890 108.800 -0.046 0.000 2.687 60 G HA2 -0.446 nan 3.960 nan 0.000 0.303 60 G HA3 -0.446 nan 3.960 nan 0.000 0.303 60 G C -0.624 174.192 174.900 -0.139 0.000 1.209 60 G CA 1.695 46.761 45.100 -0.056 0.000 0.968 60 G HN 0.247 8.524 8.290 -0.022 0.000 0.549 61 D N 1.712 122.025 120.400 -0.145 0.000 2.433 61 D HA 0.037 nan 4.640 nan 0.000 0.211 61 D C -0.304 175.827 176.300 -0.283 0.000 1.114 61 D CA -0.583 53.295 54.000 -0.203 0.000 0.837 61 D CB 0.931 41.687 40.800 -0.072 0.000 0.984 61 D HN 0.051 8.366 8.370 -0.092 0.000 0.505 62 L N 1.490 122.564 121.223 -0.249 0.000 2.319 62 L HA 0.142 nan 4.340 nan 0.000 0.280 62 L C -2.316 174.382 176.870 -0.287 0.000 1.099 62 L CA 0.065 54.788 54.840 -0.196 0.000 0.828 62 L CB 0.785 42.759 42.059 -0.140 0.000 1.150 62 L HN -0.441 7.511 8.230 -0.195 0.160 0.442 63 Y N 5.461 125.760 120.300 -0.001 0.000 2.352 63 Y HA 0.601 nan 4.550 nan 0.000 0.339 63 Y C -0.741 175.183 175.900 0.040 0.000 0.992 63 Y CA -0.742 57.384 58.100 0.043 0.000 1.100 63 Y CB 1.736 40.232 38.460 0.060 0.000 1.192 63 Y HN 0.027 8.356 8.280 0.082 0.000 0.458 64 L N 0.991 122.359 121.223 0.242 0.000 2.393 64 L HA 0.532 nan 4.340 nan 0.000 0.260 64 L C -1.931 175.113 176.870 0.289 0.000 1.002 64 L CA -1.007 53.897 54.840 0.107 0.000 0.818 64 L CB 4.203 46.198 42.059 -0.106 0.000 1.369 64 L HN 0.708 9.123 8.230 0.309 0.000 0.412 65 F N -2.885 117.103 119.950 0.062 0.000 2.685 65 F HA 0.663 nan 4.527 nan 0.000 0.315 65 F C -1.424 174.418 175.800 0.069 0.000 1.126 65 F CA -1.670 56.380 58.000 0.082 0.000 0.950 65 F CB 2.225 41.280 39.000 0.093 0.000 1.360 65 F HN -0.039 8.029 8.300 -0.387 0.000 0.469 66 E N -1.860 118.494 120.200 0.256 0.000 7.438 66 E HA -0.233 nan 4.350 nan 0.000 0.230 66 E C -0.222 176.428 176.600 0.083 0.000 0.890 66 E CA 0.107 56.580 56.400 0.122 0.000 1.606 66 E CB -0.622 29.082 29.700 0.005 0.000 0.905 66 E HN 0.484 9.068 8.360 0.374 0.000 0.266 67 S N 4.195 119.955 115.700 0.100 0.000 2.378 67 S HA -0.425 nan 4.470 nan 0.000 0.229 67 S C 1.327 175.967 174.600 0.066 0.000 1.052 67 S CA 3.417 61.671 58.200 0.090 0.000 1.084 67 S CB -0.119 63.142 63.200 0.102 0.000 0.950 67 S HN 0.439 8.817 8.310 0.113 0.000 0.440 68 R N 0.840 121.372 120.500 0.054 0.000 2.152 68 R HA -0.238 nan 4.340 nan 0.000 0.232 68 R C 1.954 178.274 176.300 0.033 0.000 1.117 68 R CA 2.853 58.979 56.100 0.043 0.000 0.981 68 R CB -0.483 29.839 30.300 0.036 0.000 0.870 68 R HN 0.224 8.527 8.270 0.055 0.000 0.451 69 A N 0.436 123.263 122.820 0.013 0.000 1.897 69 A HA -0.153 nan 4.320 nan 0.000 0.215 69 A C 1.921 179.523 177.584 0.029 0.000 1.181 69 A CA 2.770 54.803 52.037 -0.006 0.000 0.620 69 A CB -0.760 18.191 19.000 -0.082 0.000 0.821 69 A HN -0.470 7.574 8.150 0.007 0.111 0.443 70 I N -2.251 118.341 120.570 0.037 0.000 2.361 70 I HA -0.573 nan 4.170 nan 0.000 0.251 70 I C 1.662 177.844 176.117 0.108 0.000 1.133 70 I CA 3.861 65.205 61.300 0.073 0.000 1.413 70 I CB -0.340 37.703 38.000 0.073 0.000 1.073 70 I HN -0.332 7.896 8.210 0.030 0.000 0.424 71 C N -0.449 118.896 119.300 0.075 0.000 2.462 71 C HA -0.397 nan 4.460 nan 0.000 0.278 71 C C 1.878 176.908 174.990 0.067 0.000 1.253 71 C CA 4.072 63.126 59.018 0.060 0.000 1.713 71 C CB -1.715 26.056 27.740 0.052 0.000 2.049 71 C HN -0.138 8.016 8.230 0.063 0.114 0.477 72 K N -0.447 119.997 120.400 0.074 0.000 2.152 72 K HA -0.400 nan 4.320 nan 0.000 0.206 72 K C 2.051 178.705 176.600 0.090 0.000 1.048 72 K CA 3.320 59.647 56.287 0.067 0.000 0.933 72 K CB -0.375 32.161 32.500 0.060 0.000 0.721 72 K HN -0.464 7.827 8.250 0.069 0.000 0.447 73 Y N 0.460 120.754 120.300 -0.010 0.000 2.163 73 Y HA -0.476 nan 4.550 nan 0.000 0.288 73 Y C 1.149 177.041 175.900 -0.012 0.000 1.136 73 Y CA 3.412 61.506 58.100 -0.011 0.000 1.147 73 Y CB -0.066 38.389 38.460 -0.009 0.000 0.987 73 Y HN -0.414 7.995 8.280 0.225 0.007 0.509 74 A N -2.108 120.725 122.820 0.021 0.000 1.972 74 A HA -0.435 nan 4.320 nan 0.000 0.219 74 A C 1.750 179.257 177.584 -0.127 0.000 1.169 74 A CA 2.855 54.836 52.037 -0.093 0.000 0.635 74 A CB -1.135 17.853 19.000 -0.020 0.000 0.810 74 A HN -0.350 7.895 8.150 0.158 0.000 0.446 75 A N -1.631 121.144 122.820 -0.075 0.000 1.874 75 A HA -0.207 nan 4.320 nan 0.000 0.214 75 A C 2.041 179.568 177.584 -0.095 0.000 1.189 75 A CA 2.474 54.472 52.037 -0.065 0.000 0.615 75 A CB -0.699 18.286 19.000 -0.025 0.000 0.830 75 A HN -0.397 7.722 8.150 -0.033 0.011 0.443 76 R N -0.980 119.459 120.500 -0.102 0.000 2.139 76 R HA -0.292 nan 4.340 nan 0.000 0.243 76 R C 1.773 177.967 176.300 -0.177 0.000 1.145 76 R CA 2.747 58.781 56.100 -0.110 0.000 0.976 76 R CB 0.096 30.353 30.300 -0.071 0.000 0.866 76 R HN 0.048 8.164 8.270 -0.074 0.109 0.449 77 K N -3.954 116.266 120.400 -0.299 0.000 2.242 77 K HA -0.063 nan 4.320 nan 0.000 0.200 77 K C 1.067 177.556 176.600 -0.186 0.000 1.050 77 K CA 2.061 58.158 56.287 -0.317 0.000 0.981 77 K CB 0.899 33.037 32.500 -0.604 0.000 0.795 77 K HN -0.131 7.882 8.250 -0.349 0.027 0.477 78 N N -3.741 114.869 118.700 -0.150 0.000 2.445 78 N HA 0.030 nan 4.740 nan 0.000 0.204 78 N C -0.833 174.637 175.510 -0.066 0.000 1.098 78 N CA 0.695 53.691 53.050 -0.090 0.000 0.859 78 N CB 2.656 41.101 38.487 -0.070 0.000 1.249 78 N HN -0.486 7.794 8.380 -0.167 0.000 0.462 79 K N -0.011 120.349 120.400 -0.066 0.000 3.050 79 K HA 0.505 nan 4.320 nan 0.000 0.185 79 K C -1.921 174.648 176.600 -0.051 0.000 1.147 79 K CA -3.032 53.225 56.287 -0.050 0.000 0.916 79 K CB 0.996 33.474 32.500 -0.037 0.000 1.119 79 K HN -0.270 7.825 8.250 -0.080 0.107 0.605 80 P HA -0.131 nan 4.420 nan 0.000 0.221 80 P C 1.018 178.286 177.300 -0.053 0.000 1.145 80 P CA 2.102 65.170 63.100 -0.053 0.000 0.795 80 P CB 0.137 31.804 31.700 -0.055 0.000 0.775 81 E N -0.546 119.620 120.200 -0.056 0.000 2.267 81 E HA -0.239 nan 4.350 nan 0.000 0.197 81 E C 1.867 178.430 176.600 -0.061 0.000 0.998 81 E CA 3.030 59.388 56.400 -0.071 0.000 0.830 81 E CB -1.306 28.356 29.700 -0.063 0.000 0.751 81 E HN 0.454 8.725 8.360 -0.052 0.057 0.491 82 L N -2.370 118.833 121.223 -0.033 0.000 2.465 82 L HA -0.208 nan 4.340 nan 0.000 0.224 82 L C 0.858 177.739 176.870 0.019 0.000 1.145 82 L CA 1.891 56.730 54.840 -0.002 0.000 0.834 82 L CB -0.218 41.840 42.059 -0.001 0.000 0.944 82 L HN -0.266 7.910 8.230 -0.035 0.033 0.451 83 L N -4.307 116.912 121.223 -0.007 0.000 2.731 83 L HA 0.138 nan 4.340 nan 0.000 0.240 83 L C -0.635 176.221 176.870 -0.024 0.000 1.120 83 L CA -1.394 53.450 54.840 0.006 0.000 0.913 83 L CB -0.332 41.727 42.059 -0.000 0.000 1.213 83 L HN 0.156 8.168 8.230 -0.029 0.201 0.515 84 R N -4.456 115.991 120.500 -0.088 0.000 3.627 84 R HA -0.363 nan 4.340 nan 0.000 0.281 84 R C -0.307 175.932 176.300 -0.100 0.000 1.140 84 R CA 0.562 56.562 56.100 -0.166 0.000 0.761 84 R CB -2.972 27.162 30.300 -0.276 0.000 1.181 84 R HN -0.658 7.429 8.270 -0.089 0.129 0.472 85 E N 0.908 121.069 120.200 -0.066 0.000 2.376 85 E HA -0.154 nan 4.350 nan 0.000 0.266 85 E C 0.562 177.130 176.600 -0.053 0.000 1.009 85 E CA 1.327 57.701 56.400 -0.044 0.000 0.902 85 E CB 0.239 29.919 29.700 -0.033 0.000 0.972 85 E HN -0.727 7.573 8.360 -0.063 0.023 0.439 89 L N 5.078 126.294 121.223 -0.012 0.000 1.994 89 L HA -0.243 nan 4.340 nan 0.000 0.208 89 L C 0.913 177.793 176.870 0.017 0.000 1.071 89 L CA 2.693 57.535 54.840 0.002 0.000 0.745 89 L CB 0.403 42.465 42.059 0.004 0.000 0.892 89 L HN 0.740 8.962 8.230 -0.013 0.000 0.431 90 E N -2.158 118.056 120.200 0.022 0.000 2.058 90 E HA -0.444 nan 4.350 nan 0.000 0.194 90 E C 2.789 179.434 176.600 0.075 0.000 0.997 90 E CA 3.257 59.684 56.400 0.046 0.000 0.801 90 E CB -0.695 29.032 29.700 0.046 0.000 0.746 90 E HN -0.011 8.415 8.360 0.013 -0.058 0.450 91 E N -0.704 119.532 120.200 0.059 0.000 2.072 91 E HA -0.258 nan 4.350 nan 0.000 0.191 91 E C 2.321 178.984 176.600 0.105 0.000 0.985 91 E CA 2.431 58.888 56.400 0.096 0.000 0.801 91 E CB -0.154 29.486 29.700 -0.101 0.000 0.750 91 E HN -0.548 8.110 8.360 0.020 -0.286 0.452 92 A N -1.053 121.790 122.820 0.038 0.000 1.933 92 A HA -0.224 nan 4.320 nan 0.000 0.218 92 A C 1.898 179.529 177.584 0.079 0.000 1.175 92 A CA 2.886 54.951 52.037 0.048 0.000 0.628 92 A CB -0.855 18.153 19.000 0.014 0.000 0.814 92 A HN -0.037 8.117 8.150 0.007 0.000 0.444 93 A N -1.401 121.463 122.820 0.073 0.000 1.908 93 A HA -0.324 nan 4.320 nan 0.000 0.218 93 A C 2.155 179.804 177.584 0.108 0.000 1.181 93 A CA 3.136 55.216 52.037 0.071 0.000 0.627 93 A CB -0.706 18.327 19.000 0.055 0.000 0.818 93 A HN -0.038 8.141 8.150 0.061 0.008 0.445 94 M N -2.418 117.281 119.600 0.165 0.000 2.117 94 M HA -0.278 nan 4.480 nan 0.000 0.262 94 M C 2.391 178.877 176.300 0.310 0.000 1.065 94 M CA 2.157 57.609 55.300 0.254 0.000 1.114 94 M CB -1.148 31.616 32.600 0.272 0.000 1.361 94 M HN -0.609 7.777 8.290 0.161 0.000 0.408 95 V N 0.658 120.727 119.914 0.259 0.000 2.287 95 V HA -0.542 nan 4.120 nan 0.000 0.248 95 V C 2.067 178.274 176.094 0.187 0.000 1.053 95 V CA 4.756 67.201 62.300 0.240 0.000 1.027 95 V CB -1.269 30.672 31.823 0.197 0.000 0.646 95 V HN -0.321 8.015 8.190 0.242 0.000 0.447 96 D N -1.021 119.453 120.400 0.124 0.000 2.117 96 D HA -0.243 nan 4.640 nan 0.000 0.197 96 D C 2.456 178.776 176.300 0.033 0.000 0.987 96 D CA 3.226 57.268 54.000 0.069 0.000 0.829 96 D CB -0.637 40.187 40.800 0.041 0.000 0.961 96 D HN -0.391 8.051 8.370 0.119 0.000 0.460 97 V N -0.105 119.816 119.914 0.013 0.000 2.287 97 V HA -0.377 nan 4.120 nan 0.000 0.248 97 V C 2.041 177.953 176.094 -0.303 0.000 1.053 97 V CA 4.355 66.559 62.300 -0.159 0.000 1.027 97 V CB -0.520 31.179 31.823 -0.207 0.000 0.646 97 V HN -0.160 7.999 8.190 0.065 0.069 0.447 98 W N -2.489 118.813 121.300 0.003 0.000 2.658 98 W HA -0.143 nan 4.660 nan 0.000 0.263 98 W C 2.160 178.709 176.519 0.049 0.000 1.274 98 W CA 3.356 60.705 57.345 0.008 0.000 1.343 98 W CB -0.138 29.301 29.460 -0.034 0.000 1.106 98 W HN -0.209 8.118 8.180 0.244 0.000 0.615 99 I N 0.166 120.835 120.570 0.166 0.000 2.439 99 I HA -0.559 nan 4.170 nan 0.000 0.251 99 I C 1.823 177.964 176.117 0.039 0.000 1.139 99 I CA 4.065 65.427 61.300 0.103 0.000 1.438 99 I CB -0.213 37.837 38.000 0.084 0.000 1.085 99 I HN 0.024 8.227 8.210 0.156 0.101 0.427 100 E N -0.869 119.329 120.200 -0.003 0.000 2.112 100 E HA -0.158 nan 4.350 nan 0.000 0.190 100 E C 2.588 179.165 176.600 -0.038 0.000 0.979 100 E CA 2.812 59.193 56.400 -0.032 0.000 0.814 100 E CB -0.285 29.377 29.700 -0.064 0.000 0.762 100 E HN -0.403 7.935 8.360 -0.015 0.013 0.460 101 V N 1.139 121.006 119.914 -0.078 0.000 2.343 101 V HA -0.400 nan 4.120 nan 0.000 0.247 101 V C 1.918 178.098 176.094 0.144 0.000 1.051 101 V CA 4.605 66.883 62.300 -0.037 0.000 1.036 101 V CB -0.873 30.821 31.823 -0.214 0.000 0.654 101 V HN -0.300 7.731 8.190 -0.134 0.078 0.451 102 E N -0.853 119.441 120.200 0.157 0.000 2.070 102 E HA -0.457 nan 4.350 nan 0.000 0.197 102 E C 1.757 178.402 176.600 0.075 0.000 1.004 102 E CA 3.737 60.167 56.400 0.051 0.000 0.805 102 E CB -0.277 29.202 29.700 -0.370 0.000 0.744 102 E HN -0.435 8.008 8.360 0.138 0.000 0.451 103 A N -2.312 120.532 122.820 0.040 0.000 1.872 103 A HA -0.155 nan 4.320 nan 0.000 0.214 103 A C 1.752 179.366 177.584 0.049 0.000 1.187 103 A CA 2.642 54.706 52.037 0.045 0.000 0.614 103 A CB -0.192 18.823 19.000 0.026 0.000 0.826 103 A HN -0.599 7.560 8.150 0.023 0.004 0.442 104 N N -4.582 114.140 118.700 0.036 0.000 2.336 104 N HA -0.028 nan 4.740 nan 0.000 0.189 104 N C 0.776 176.306 175.510 0.034 0.000 1.113 104 N CA 1.400 54.463 53.050 0.022 0.000 0.858 104 N CB 0.690 39.175 38.487 -0.004 0.000 0.970 104 N HN 0.002 8.399 8.380 0.029 0.000 0.471 105 Q N -1.219 118.628 119.800 0.078 0.000 2.361 105 Q HA 0.093 nan 4.340 nan 0.000 0.182 105 Q C 0.533 176.601 176.000 0.113 0.000 0.650 105 Q CA 1.272 57.131 55.803 0.093 0.000 0.842 105 Q CB 0.935 29.755 28.738 0.137 0.000 1.211 105 Q HN -0.071 8.209 8.270 0.107 0.054 0.502 106 Y N 1.366 121.688 120.300 0.037 0.000 2.084 106 Y HA -0.399 nan 4.550 nan 0.000 0.279 106 Y C 2.019 177.898 175.900 -0.036 0.000 1.119 106 Y CA 4.360 62.444 58.100 -0.026 0.000 1.101 106 Y CB 0.621 39.130 38.460 0.082 0.000 0.989 106 Y HN -0.498 7.993 8.280 0.352 0.000 0.484 107 T N 1.470 116.161 114.554 0.228 0.000 2.759 107 T HA -0.465 nan 4.350 nan 0.000 0.269 107 T C 1.808 176.509 174.700 0.001 0.000 1.042 107 T CA 5.053 67.198 62.100 0.076 0.000 1.140 107 T CB -0.911 68.033 68.868 0.126 0.000 0.864 107 T HN 0.133 8.589 8.240 0.360 0.000 0.455 108 A N 0.420 123.253 122.820 0.021 0.000 1.978 108 A HA -0.154 nan 4.320 nan 0.000 0.220 108 A C 0.817 178.379 177.584 -0.038 0.000 1.170 108 A CA 2.565 54.604 52.037 0.003 0.000 0.636 108 A CB -1.034 17.973 19.000 0.011 0.000 0.810 108 A HN 0.140 8.309 8.150 0.055 0.014 0.448 109 A N -2.877 119.890 122.820 -0.088 0.000 1.984 109 A HA -0.018 nan 4.320 nan 0.000 0.214 109 A C 1.801 179.284 177.584 -0.169 0.000 1.173 109 A CA 1.794 53.756 52.037 -0.126 0.000 0.673 109 A CB 0.343 19.248 19.000 -0.159 0.000 0.830 109 A HN -0.534 7.430 8.150 -0.094 0.130 0.453 110 L N -1.157 119.926 121.223 -0.233 0.000 2.109 110 L HA -0.430 nan 4.340 nan 0.000 0.207 110 L C 1.561 178.329 176.870 -0.171 0.000 1.086 110 L CA 2.602 57.281 54.840 -0.269 0.000 0.760 110 L CB -0.114 41.709 42.059 -0.394 0.000 0.910 110 L HN -0.135 7.860 8.230 -0.243 0.089 0.437 111 N N 0.396 119.049 118.700 -0.078 0.000 2.037 111 N HA -0.269 nan 4.740 nan 0.000 0.196 111 N C -0.961 174.613 175.510 0.106 0.000 1.034 111 N CA 5.691 58.777 53.050 0.060 0.000 0.861 111 N CB -1.704 36.854 38.487 0.119 0.000 1.039 111 N HN 0.241 8.475 8.380 -0.072 0.102 0.427 112 P HA -0.241 nan 4.420 nan 0.000 0.215 112 P C 1.244 178.608 177.300 0.106 0.000 1.153 112 P CA 2.803 65.963 63.100 0.101 0.000 0.853 112 P CB -0.242 31.479 31.700 0.034 0.000 0.788 113 I N -2.443 118.117 120.570 -0.017 0.000 2.099 113 I HA -0.558 nan 4.170 nan 0.000 0.239 113 I C 1.787 177.874 176.117 -0.050 0.000 1.066 113 I CA 4.012 65.254 61.300 -0.098 0.000 1.324 113 I CB -0.221 37.655 38.000 -0.206 0.000 1.037 113 I HN -0.852 7.321 8.210 -0.054 0.004 0.401 114 L N -2.059 119.132 121.223 -0.053 0.000 2.189 114 L HA -0.450 nan 4.340 nan 0.000 0.214 114 L C 2.441 179.434 176.870 0.205 0.000 1.097 114 L CA 2.868 57.690 54.840 -0.031 0.000 0.764 114 L CB -0.739 41.103 42.059 -0.362 0.000 0.900 114 L HN 0.080 8.248 8.230 -0.104 0.000 0.436 115 F N -0.161 119.872 119.950 0.138 0.000 2.098 115 F HA -0.367 nan 4.527 nan 0.000 0.294 115 F C 1.374 177.226 175.800 0.087 0.000 1.107 115 F CA 3.469 61.569 58.000 0.165 0.000 1.234 115 F CB 0.181 39.267 39.000 0.144 0.000 1.002 115 F HN -0.674 7.817 8.300 0.363 0.026 0.472 116 Q N -1.073 118.619 119.800 -0.179 0.000 2.020 116 Q HA -0.386 nan 4.340 nan 0.000 0.202 116 Q C 2.685 178.568 176.000 -0.194 0.000 0.982 116 Q CA 3.040 58.667 55.803 -0.293 0.000 0.838 116 Q CB -0.300 28.372 28.738 -0.109 0.000 0.899 116 Q HN -0.416 7.913 8.270 0.097 0.000 0.423 117 V N -2.809 117.050 119.914 -0.091 0.000 2.809 117 V HA -0.214 nan 4.120 nan 0.000 0.256 117 V C 1.309 177.405 176.094 0.002 0.000 1.080 117 V CA 2.815 65.104 62.300 -0.018 0.000 1.102 117 V CB -0.189 31.648 31.823 0.023 0.000 0.705 117 V HN -0.254 7.888 8.190 -0.080 0.000 0.475 118 L N -2.794 118.432 121.223 0.005 0.000 2.666 118 L HA 0.137 nan 4.340 nan 0.000 0.184 118 L C 1.210 178.113 176.870 0.055 0.000 1.092 118 L CA 2.469 57.344 54.840 0.059 0.000 0.857 118 L CB 1.763 43.900 42.059 0.130 0.000 1.281 118 L HN -0.612 7.489 8.230 -0.006 0.126 0.489 119 I N -0.570 120.058 120.570 0.096 0.000 2.133 119 I HA -0.435 nan 4.170 nan 0.000 0.238 119 I C 2.005 178.088 176.117 -0.057 0.000 1.074 119 I CA 2.066 63.433 61.300 0.111 0.000 1.342 119 I CB -1.322 36.894 38.000 0.361 0.000 1.053 119 I HN -0.664 7.640 8.210 0.157 0.000 0.404 120 S N 0.181 115.642 115.700 -0.398 0.000 2.380 120 S HA -0.265 nan 4.470 nan 0.000 0.229 120 S C -0.732 173.768 174.600 -0.167 0.000 1.050 120 S CA 5.506 63.450 58.200 -0.427 0.000 1.100 120 S CB -1.488 61.273 63.200 -0.732 0.000 0.984 120 S HN 0.222 8.010 8.310 -0.685 0.110 0.434 121 P HA -0.157 nan 4.420 nan 0.000 0.215 121 P C 1.629 178.916 177.300 -0.022 0.000 1.153 121 P CA 2.862 65.927 63.100 -0.059 0.000 0.853 121 P CB -0.345 31.330 31.700 -0.041 0.000 0.788 122 M N -4.617 114.980 119.600 -0.005 0.000 2.394 122 M HA -0.144 nan 4.480 nan 0.000 0.264 122 M C 0.539 176.853 176.300 0.024 0.000 1.073 122 M CA 3.158 58.469 55.300 0.019 0.000 1.111 122 M CB -0.690 31.933 32.600 0.039 0.000 1.401 122 M HN -0.513 7.772 8.290 -0.010 0.000 0.448 123 L N -2.251 118.985 121.223 0.022 0.000 2.554 123 L HA 0.149 nan 4.340 nan 0.000 0.226 123 L C 0.796 177.680 176.870 0.023 0.000 1.137 123 L CA -0.193 54.669 54.840 0.036 0.000 0.863 123 L CB -0.021 42.076 42.059 0.062 0.000 0.985 123 L HN -0.417 7.677 8.230 0.006 0.140 0.451 124 G N -3.164 105.640 108.800 0.008 0.000 2.154 124 G HA2 -0.201 nan 3.960 nan 0.000 0.186 124 G HA3 -0.201 nan 3.960 nan 0.000 0.186 124 G C -0.340 174.558 174.900 -0.003 0.000 1.000 124 G CA -0.422 44.681 45.100 0.005 0.000 0.664 124 G HN -0.287 7.809 8.290 0.000 0.194 0.513 125 G N 0.289 109.077 108.800 -0.020 0.000 2.705 125 G HA2 0.387 nan 3.960 nan 0.000 0.299 125 G HA3 0.387 nan 3.960 nan 0.000 0.299 125 G C -1.646 173.226 174.900 -0.047 0.000 1.315 125 G CA -1.270 43.811 45.100 -0.032 0.000 1.045 125 G HN -0.205 8.068 8.290 -0.028 0.000 0.517 126 T N -6.166 108.358 114.554 -0.050 0.000 2.950 126 T HA 0.340 nan 4.350 nan 0.000 0.288 126 T C 0.064 174.720 174.700 -0.073 0.000 1.035 126 T CA -1.623 60.449 62.100 -0.047 0.000 1.028 126 T CB 2.169 71.022 68.868 -0.025 0.000 1.109 126 T HN -0.067 8.146 8.240 -0.045 0.000 0.514 127 T N 1.650 116.170 114.554 -0.058 0.000 2.817 127 T HA 0.028 nan 4.350 nan 0.000 0.293 127 T C -0.722 173.953 174.700 -0.041 0.000 0.964 127 T CA -0.073 61.987 62.100 -0.067 0.000 1.085 127 T CB 0.488 69.337 68.868 -0.032 0.000 0.921 127 T HN -0.059 8.159 8.240 -0.037 0.000 0.502 128 D N 5.947 126.320 120.400 -0.045 0.000 2.411 128 D HA 0.201 nan 4.640 nan 0.000 0.225 128 D C -0.017 176.274 176.300 -0.016 0.000 1.156 128 D CA -1.289 52.700 54.000 -0.017 0.000 0.874 128 D CB 1.457 42.257 40.800 -0.001 0.000 1.034 128 D HN -0.023 8.589 8.370 -0.072 -0.285 0.502 129 Q N 7.090 126.887 119.800 -0.005 0.000 2.181 129 Q HA -0.383 nan 4.340 nan 0.000 0.205 129 Q C 1.631 177.626 176.000 -0.008 0.000 0.980 129 Q CA 2.958 58.761 55.803 -0.000 0.000 0.862 129 Q CB 0.078 28.828 28.738 0.019 0.000 0.905 129 Q HN 0.377 8.647 8.270 0.000 0.000 0.429 130 K N -0.443 119.955 120.400 -0.003 0.000 2.015 130 K HA -0.426 nan 4.320 nan 0.000 0.216 130 K C 2.110 178.704 176.600 -0.009 0.000 1.052 130 K CA 3.568 59.854 56.287 -0.002 0.000 0.937 130 K CB -0.645 31.857 32.500 0.004 0.000 0.719 130 K HN -0.555 7.838 8.250 0.001 -0.142 0.446 131 V N -0.701 119.209 119.914 -0.007 0.000 2.287 131 V HA -0.272 nan 4.120 nan 0.000 0.248 131 V C 2.238 178.307 176.094 -0.042 0.000 1.053 131 V CA 3.737 66.032 62.300 -0.008 0.000 1.027 131 V CB -0.771 31.066 31.823 0.022 0.000 0.646 131 V HN -0.504 7.686 8.190 -0.000 0.000 0.447 132 V N -0.088 119.783 119.914 -0.071 0.000 2.287 132 V HA -0.560 nan 4.120 nan 0.000 0.248 132 V C 1.880 177.892 176.094 -0.136 0.000 1.053 132 V CA 4.303 66.511 62.300 -0.153 0.000 1.027 132 V CB -1.122 30.572 31.823 -0.215 0.000 0.646 132 V HN -0.430 7.663 8.190 -0.054 0.064 0.447 133 D N -1.248 119.109 120.400 -0.071 0.000 2.104 133 D HA -0.305 nan 4.640 nan 0.000 0.194 133 D C 2.489 178.767 176.300 -0.036 0.000 0.994 133 D CA 3.561 57.538 54.000 -0.039 0.000 0.830 133 D CB -0.490 40.306 40.800 -0.008 0.000 0.959 133 D HN 0.363 8.597 8.370 -0.051 0.105 0.452 134 E N -1.113 119.067 120.200 -0.033 0.000 2.107 134 E HA -0.331 nan 4.350 nan 0.000 0.191 134 E C 2.250 178.826 176.600 -0.040 0.000 0.982 134 E CA 2.666 59.050 56.400 -0.027 0.000 0.809 134 E CB -0.404 29.286 29.700 -0.017 0.000 0.756 134 E HN -0.514 7.827 8.360 -0.032 0.000 0.459 135 N N 0.740 119.405 118.700 -0.059 0.000 2.331 135 N HA -0.184 nan 4.740 nan 0.000 0.180 135 N C 2.263 177.715 175.510 -0.096 0.000 1.019 135 N CA 3.381 56.385 53.050 -0.077 0.000 0.881 135 N CB 0.075 38.510 38.487 -0.086 0.000 0.972 135 N HN -0.460 7.883 8.380 -0.062 0.000 0.435 136 L N -1.311 119.852 121.223 -0.100 0.000 2.201 136 L HA -0.322 nan 4.340 nan 0.000 0.212 136 L C 1.595 178.441 176.870 -0.041 0.000 1.105 136 L CA 3.526 58.313 54.840 -0.087 0.000 0.775 136 L CB -0.300 41.715 42.059 -0.074 0.000 0.913 136 L HN -0.051 8.016 8.230 -0.102 0.103 0.440 137 E N -0.918 119.264 120.200 -0.030 0.000 2.046 137 E HA -0.308 nan 4.350 nan 0.000 0.190 137 E C 2.152 178.739 176.600 -0.021 0.000 0.982 137 E CA 3.412 59.807 56.400 -0.010 0.000 0.800 137 E CB -0.357 29.341 29.700 -0.004 0.000 0.756 137 E HN -0.662 7.547 8.360 -0.037 0.129 0.449 138 K N -0.365 120.013 120.400 -0.037 0.000 2.009 138 K HA -0.328 nan 4.320 nan 0.000 0.210 138 K C 2.786 179.347 176.600 -0.065 0.000 1.049 138 K CA 3.108 59.369 56.287 -0.043 0.000 0.929 138 K CB -0.142 32.330 32.500 -0.047 0.000 0.714 138 K HN -0.561 7.601 8.250 -0.040 0.064 0.440 139 L N -1.519 119.644 121.223 -0.101 0.000 2.083 139 L HA -0.318 nan 4.340 nan 0.000 0.209 139 L C 1.033 177.821 176.870 -0.136 0.000 1.083 139 L CA 2.757 57.502 54.840 -0.159 0.000 0.752 139 L CB -0.342 41.592 42.059 -0.209 0.000 0.899 139 L HN 0.119 8.289 8.230 -0.100 0.000 0.433 140 K N -0.892 119.470 120.400 -0.064 0.000 2.074 140 K HA -0.464 nan 4.320 nan 0.000 0.209 140 K C 2.221 178.804 176.600 -0.028 0.000 1.048 140 K CA 3.564 59.850 56.287 -0.002 0.000 0.926 140 K CB -0.334 32.208 32.500 0.070 0.000 0.713 140 K HN -0.361 7.765 8.250 -0.048 0.095 0.444 141 K N -2.666 117.723 120.400 -0.019 0.000 2.148 141 K HA -0.169 nan 4.320 nan 0.000 0.204 141 K C 2.477 179.063 176.600 -0.023 0.000 1.050 141 K CA 2.040 58.325 56.287 -0.003 0.000 0.942 141 K CB -0.782 31.722 32.500 0.006 0.000 0.724 141 K HN -0.484 7.747 8.250 -0.020 0.007 0.446 142 V N 0.606 120.484 119.914 -0.060 0.000 2.379 142 V HA -0.245 nan 4.120 nan 0.000 0.245 142 V C 1.926 177.959 176.094 -0.102 0.000 1.044 142 V CA 3.968 66.247 62.300 -0.035 0.000 1.036 142 V CB -0.570 31.205 31.823 -0.080 0.000 0.664 142 V HN -0.838 7.174 8.190 -0.080 0.130 0.453 143 L N -1.698 119.338 121.223 -0.311 0.000 2.131 143 L HA -0.485 nan 4.340 nan 0.000 0.210 143 L C 2.156 178.693 176.870 -0.554 0.000 1.092 143 L CA 3.495 57.990 54.840 -0.575 0.000 0.759 143 L CB -0.772 40.688 42.059 -0.997 0.000 0.903 143 L HN 0.253 8.306 8.230 -0.294 0.000 0.435 144 E N -0.630 119.378 120.200 -0.320 0.000 2.118 144 E HA -0.377 nan 4.350 nan 0.000 0.195 144 E C 2.404 179.034 176.600 0.051 0.000 0.992 144 E CA 3.556 59.948 56.400 -0.012 0.000 0.804 144 E CB -0.313 29.444 29.700 0.094 0.000 0.741 144 E HN -0.479 7.712 8.360 -0.261 0.012 0.458 145 V N 0.534 120.498 119.914 0.083 0.000 2.307 145 V HA -0.297 nan 4.120 nan 0.000 0.245 145 V C 2.127 178.320 176.094 0.164 0.000 1.045 145 V CA 4.118 66.507 62.300 0.148 0.000 1.024 145 V CB -0.785 31.165 31.823 0.212 0.000 0.651 145 V HN -0.742 7.387 8.190 0.062 0.098 0.449 146 Y N -1.163 119.103 120.300 -0.057 0.000 2.207 146 Y HA -0.480 nan 4.550 nan 0.000 0.287 146 Y C 1.939 177.713 175.900 -0.210 0.000 1.156 146 Y CA 2.875 60.865 58.100 -0.184 0.000 1.182 146 Y CB -1.017 37.294 38.460 -0.248 0.000 0.979 146 Y HN -0.123 8.415 8.280 0.430 0.000 0.521 147 E N -0.327 119.904 120.200 0.052 0.000 2.058 147 E HA -0.439 nan 4.350 nan 0.000 0.194 147 E C 2.097 178.701 176.600 0.008 0.000 0.997 147 E CA 2.922 59.382 56.400 0.100 0.000 0.801 147 E CB -0.686 29.166 29.700 0.253 0.000 0.746 147 E HN 0.158 8.352 8.360 0.046 0.194 0.450 148 A N -1.018 121.799 122.820 -0.006 0.000 1.898 148 A HA -0.211 nan 4.320 nan 0.000 0.216 148 A C 2.257 179.753 177.584 -0.147 0.000 1.181 148 A CA 2.905 54.909 52.037 -0.056 0.000 0.620 148 A CB -0.635 18.362 19.000 -0.005 0.000 0.819 148 A HN -0.516 7.655 8.150 0.035 0.000 0.442 149 R N -0.674 119.715 120.500 -0.184 0.000 2.080 149 R HA -0.267 nan 4.340 nan 0.000 0.236 149 R C 2.224 178.275 176.300 -0.415 0.000 1.137 149 R CA 2.226 58.129 56.100 -0.327 0.000 0.943 149 R CB -0.420 29.553 30.300 -0.546 0.000 0.846 149 R HN -0.203 7.990 8.270 -0.128 0.000 0.431 150 L N -3.433 117.532 121.223 -0.430 0.000 2.551 150 L HA -0.093 nan 4.340 nan 0.000 0.228 150 L C 1.396 178.001 176.870 -0.441 0.000 1.153 150 L CA 2.169 56.757 54.840 -0.420 0.000 0.851 150 L CB -0.467 41.371 42.059 -0.369 0.000 0.959 150 L HN 0.254 8.254 8.230 -0.385 0.000 0.451 151 T N -1.167 113.079 114.554 -0.513 0.000 2.978 151 T HA -0.076 nan 4.350 nan 0.000 0.262 151 T C 0.747 175.215 174.700 -0.387 0.000 1.063 151 T CA 2.600 64.267 62.100 -0.722 0.000 1.140 151 T CB 0.075 68.639 68.868 -0.507 0.000 0.886 151 T HN -0.556 7.269 8.240 -0.381 0.186 0.470 152 K N -1.507 118.723 120.400 -0.284 0.000 2.284 152 K HA 0.054 nan 4.320 nan 0.000 0.198 152 K C -0.016 176.464 176.600 -0.200 0.000 1.048 152 K CA 0.546 56.715 56.287 -0.198 0.000 0.987 152 K CB 0.899 33.306 32.500 -0.154 0.000 0.800 152 K HN -0.486 7.492 8.250 -0.294 0.096 0.486 153 C N -2.281 116.862 119.300 -0.263 0.000 2.614 153 C HA 0.257 nan 4.460 nan 0.000 0.320 153 C C -0.201 174.622 174.990 -0.280 0.000 1.200 153 C CA -1.071 57.789 59.018 -0.263 0.000 1.700 153 C CB 2.366 29.906 27.740 -0.333 0.000 2.275 153 C HN -0.281 7.761 8.230 -0.313 0.000 0.492 154 K N 1.719 121.976 120.400 -0.238 0.000 2.062 154 K HA -0.157 nan 4.320 nan 0.000 0.205 154 K C -0.745 175.552 176.600 -0.506 0.000 1.051 154 K CA 2.509 58.606 56.287 -0.316 0.000 0.941 154 K CB 0.792 33.164 32.500 -0.214 0.000 0.719 154 K HN 0.288 8.708 8.250 -0.188 -0.282 0.440 155 Y N -6.637 113.508 120.300 -0.257 0.000 2.833 155 Y HA 0.106 nan 4.550 nan 0.000 0.319 155 Y C -0.421 175.137 175.900 -0.569 0.000 1.254 155 Y CA -1.043 56.889 58.100 -0.280 0.000 1.138 155 Y CB 2.246 40.599 38.460 -0.178 0.000 1.352 155 Y HN -0.540 7.640 8.280 -0.166 0.000 0.546 156 L N -0.824 120.138 121.223 -0.436 0.000 2.005 156 L HA -0.160 nan 4.340 nan 0.000 0.207 156 L C 1.779 178.061 176.870 -0.980 0.000 1.072 156 L CA 2.044 56.310 54.840 -0.956 0.000 0.744 156 L CB -0.156 41.437 42.059 -0.776 0.000 0.895 156 L HN 0.040 8.459 8.230 -0.113 -0.257 0.433 157 A N -4.408 118.095 122.820 -0.528 0.000 2.119 157 A HA -0.097 nan 4.320 nan 0.000 0.217 157 A C -0.226 177.062 177.584 -0.493 0.000 1.153 157 A CA 1.532 53.377 52.037 -0.321 0.000 0.692 157 A CB 0.299 19.304 19.000 0.008 0.000 0.799 157 A HN 0.125 8.052 8.150 -0.372 0.000 0.458 158 G N -3.519 104.814 108.800 -0.780 0.000 2.398 158 G HA2 -0.145 nan 3.960 nan 0.000 0.251 158 G HA3 -0.145 nan 3.960 nan 0.000 0.251 158 G C -1.718 172.784 174.900 -0.663 0.000 1.277 158 G CA -0.210 44.476 45.100 -0.689 0.000 0.927 158 G HN -0.739 7.082 8.290 -0.710 0.042 0.477 159 D N -0.007 120.154 120.400 -0.398 0.000 2.346 159 D HA 0.132 nan 4.640 nan 0.000 0.248 159 D C -0.798 175.555 176.300 0.088 0.000 1.173 159 D CA 0.585 54.536 54.000 -0.083 0.000 0.878 159 D CB -0.391 40.435 40.800 0.044 0.000 0.919 159 D HN 0.318 8.543 8.370 -0.242 0.000 0.513 160 F N -5.912 114.127 119.950 0.148 0.000 2.599 160 F HA 0.245 nan 4.527 nan 0.000 0.311 160 F C -2.099 173.521 175.800 -0.300 0.000 1.076 160 F CA -2.339 55.660 58.000 -0.001 0.000 0.937 160 F CB 1.385 40.367 39.000 -0.031 0.000 1.282 160 F HN -0.930 6.547 8.300 -1.203 0.101 0.460 161 L N 1.513 122.469 121.223 -0.444 0.000 2.417 161 L HA 0.219 nan 4.340 nan 0.000 0.268 161 L C -1.557 175.256 176.870 -0.095 0.000 1.158 161 L CA -0.285 54.146 54.840 -0.681 0.000 0.819 161 L CB 1.309 43.005 42.059 -0.606 0.000 1.112 161 L HN 0.111 8.200 8.230 -0.235 0.000 0.458 162 S N 0.746 116.421 115.700 -0.041 0.000 2.752 162 S HA 0.413 nan 4.470 nan 0.000 0.284 162 S C 0.101 174.751 174.600 0.084 0.000 1.189 162 S CA -1.393 56.865 58.200 0.096 0.000 0.835 162 S CB 2.772 66.110 63.200 0.230 0.000 1.192 162 S HN -0.349 8.085 8.310 -0.106 -0.187 0.506 163 L N 0.545 121.828 121.223 0.100 0.000 2.265 163 L HA -0.239 nan 4.340 nan 0.000 0.215 163 L C 1.338 178.298 176.870 0.148 0.000 1.117 163 L CA 2.719 57.620 54.840 0.101 0.000 0.782 163 L CB -0.253 41.856 42.059 0.083 0.000 0.914 163 L HN 0.499 8.789 8.230 0.101 0.000 0.441 164 A N -1.340 121.593 122.820 0.188 0.000 1.933 164 A HA -0.397 nan 4.320 nan 0.000 0.218 164 A C 1.567 179.393 177.584 0.404 0.000 1.175 164 A CA 3.362 55.563 52.037 0.274 0.000 0.628 164 A CB -0.960 18.219 19.000 0.299 0.000 0.814 164 A HN -0.369 7.849 8.150 0.173 0.036 0.444 165 D N -0.832 119.769 120.400 0.337 0.000 2.091 165 D HA -0.173 nan 4.640 nan 0.000 0.199 165 D C 2.673 179.196 176.300 0.371 0.000 0.980 165 D CA 3.308 57.580 54.000 0.453 0.000 0.831 165 D CB -0.142 40.867 40.800 0.349 0.000 0.987 165 D HN -0.632 7.761 8.370 0.220 0.108 0.460 166 L N -0.599 120.748 121.223 0.207 0.000 2.127 166 L HA -0.287 nan 4.340 nan 0.000 0.211 166 L C 2.519 179.490 176.870 0.170 0.000 1.089 166 L CA 2.270 57.198 54.840 0.148 0.000 0.757 166 L CB -1.557 40.553 42.059 0.085 0.000 0.899 166 L HN -0.546 7.779 8.230 0.160 0.000 0.434 167 N N -0.647 118.154 118.700 0.169 0.000 2.519 167 N HA -0.255 nan 4.740 nan 0.000 0.186 167 N C 1.454 176.989 175.510 0.042 0.000 1.062 167 N CA 2.635 55.737 53.050 0.087 0.000 0.910 167 N CB -0.427 38.077 38.487 0.029 0.000 0.958 167 N HN -0.128 8.348 8.380 0.188 0.017 0.445 168 H N -1.753 117.396 119.070 0.132 0.000 2.592 168 H HA 0.069 nan 4.556 nan 0.000 0.265 168 H C 1.768 177.135 175.328 0.065 0.000 0.955 168 H CA 2.561 58.654 56.048 0.075 0.000 1.175 168 H CB 0.495 30.297 29.762 0.066 0.000 1.433 168 H HN -0.399 7.932 8.280 0.381 0.177 0.537 169 V N -1.203 118.854 119.914 0.238 0.000 2.270 169 V HA -0.324 nan 4.120 nan 0.000 0.245 169 V C 0.924 177.136 176.094 0.198 0.000 1.043 169 V CA 4.318 66.778 62.300 0.266 0.000 1.014 169 V CB -0.762 31.245 31.823 0.306 0.000 0.645 169 V HN -0.267 7.952 8.190 0.230 0.109 0.447 170 S N 0.400 116.208 115.700 0.179 0.000 2.374 170 S HA -0.415 nan 4.470 nan 0.000 0.227 170 S C 2.093 176.756 174.600 0.106 0.000 1.037 170 S CA 3.625 61.937 58.200 0.187 0.000 1.024 170 S CB -0.923 62.420 63.200 0.238 0.000 0.861 170 S HN 0.375 8.791 8.310 0.176 0.000 0.456 171 V N -5.217 114.696 119.914 -0.002 0.000 2.488 171 V HA 0.015 nan 4.120 nan 0.000 0.246 171 V C 1.779 177.766 176.094 -0.178 0.000 1.046 171 V CA 2.471 64.621 62.300 -0.251 0.000 1.053 171 V CB -0.916 30.748 31.823 -0.265 0.000 0.679 171 V HN -0.101 8.129 8.190 0.066 0.000 0.458 172 T N 3.985 118.470 114.554 -0.115 0.000 2.904 172 T HA -0.228 nan 4.350 nan 0.000 0.267 172 T C 1.911 176.455 174.700 -0.260 0.000 1.059 172 T CA 4.734 66.634 62.100 -0.334 0.000 1.137 172 T CB -0.669 67.714 68.868 -0.809 0.000 0.879 172 T HN -0.582 7.558 8.240 -0.038 0.077 0.467 173 L N 0.348 121.574 121.223 0.005 0.000 2.046 173 L HA -0.384 nan 4.340 nan 0.000 0.208 173 L C 1.211 178.202 176.870 0.202 0.000 1.077 173 L CA 3.254 58.252 54.840 0.263 0.000 0.747 173 L CB -0.255 41.980 42.059 0.293 0.000 0.896 173 L HN 0.476 8.728 8.230 0.036 0.000 0.432 174 C N -2.285 117.064 119.300 0.081 0.000 2.432 174 C HA -0.232 nan 4.460 nan 0.000 0.277 174 C C 2.718 177.728 174.990 0.033 0.000 1.249 174 C CA 3.577 62.625 59.018 0.049 0.000 1.725 174 C CB -1.300 26.391 27.740 -0.082 0.000 2.028 174 C HN -0.634 7.537 8.230 0.030 0.078 0.477 175 L N 1.391 122.596 121.223 -0.030 0.000 2.042 175 L HA -0.320 nan 4.340 nan 0.000 0.210 175 L C 1.249 178.193 176.870 0.124 0.000 1.076 175 L CA 3.083 57.923 54.840 0.001 0.000 0.749 175 L CB -0.338 41.679 42.059 -0.069 0.000 0.893 175 L HN -0.108 8.002 8.230 -0.101 0.060 0.432 176 F N -0.433 119.512 119.950 -0.009 0.000 2.641 176 F HA -0.223 nan 4.527 nan 0.000 0.298 176 F C 0.523 176.378 175.800 0.091 0.000 1.146 176 F CA 1.523 59.572 58.000 0.082 0.000 1.464 176 F CB -0.178 38.956 39.000 0.225 0.000 1.101 176 F HN 0.069 8.442 8.300 0.272 0.090 0.585 177 A N -2.588 120.312 122.820 0.133 0.000 2.308 177 A HA 0.055 nan 4.320 nan 0.000 0.217 177 A C -0.673 176.920 177.584 0.015 0.000 1.216 177 A CA 0.467 52.547 52.037 0.071 0.000 0.864 177 A CB 0.209 19.274 19.000 0.108 0.000 0.902 177 A HN -0.245 7.800 8.150 0.153 0.197 0.499 178 T N -3.873 110.686 114.554 0.008 0.000 2.940 178 T HA 0.461 nan 4.350 nan 0.000 0.288 178 T C -1.706 172.954 174.700 -0.067 0.000 1.045 178 T CA -3.056 59.049 62.100 0.009 0.000 1.018 178 T CB 0.259 69.189 68.868 0.104 0.000 1.151 178 T HN -0.407 7.675 8.240 0.020 0.170 0.529 179 P HA -0.054 nan 4.420 nan 0.000 0.230 179 P C 0.294 177.380 177.300 -0.357 0.000 1.158 179 P CA 1.606 64.545 63.100 -0.269 0.000 0.769 179 P CB 0.072 31.566 31.700 -0.344 0.000 0.807 180 Y N -0.882 119.384 120.300 -0.057 0.000 2.502 180 Y HA -0.123 nan 4.550 nan 0.000 0.295 180 Y C 0.869 176.752 175.900 -0.029 0.000 1.193 180 Y CA 0.430 58.505 58.100 -0.041 0.000 1.295 180 Y CB -1.500 36.934 38.460 -0.042 0.000 1.059 180 Y HN -0.669 7.563 8.280 0.029 0.065 0.514 181 A N -0.501 122.325 122.820 0.010 0.000 2.168 181 A HA -0.190 nan 4.320 nan 0.000 0.215 181 A C 1.081 178.705 177.584 0.067 0.000 1.152 181 A CA 2.176 54.230 52.037 0.027 0.000 0.716 181 A CB -1.297 17.522 19.000 -0.302 0.000 0.794 181 A HN -0.479 7.541 8.150 -0.076 0.084 0.465 182 S N -2.518 113.187 115.700 0.010 0.000 2.555 182 S HA -0.195 nan 4.470 nan 0.000 0.230 182 S C 1.142 175.788 174.600 0.077 0.000 0.978 182 S CA 1.723 59.937 58.200 0.023 0.000 0.934 182 S CB 0.169 63.346 63.200 -0.039 0.000 0.766 182 S HN -0.596 7.635 8.310 -0.042 0.054 0.533 183 V N 1.103 121.094 119.914 0.127 0.000 2.719 183 V HA -0.144 nan 4.120 nan 0.000 0.252 183 V C 1.317 177.563 176.094 0.254 0.000 1.065 183 V CA 2.309 64.713 62.300 0.174 0.000 1.086 183 V CB -0.130 31.802 31.823 0.180 0.000 0.700 183 V HN -0.561 7.645 8.190 0.131 0.063 0.467 184 L N -1.471 119.902 121.223 0.249 0.000 2.313 184 L HA -0.210 nan 4.340 nan 0.000 0.214 184 L C 1.646 178.675 176.870 0.265 0.000 1.119 184 L CA 2.358 57.389 54.840 0.320 0.000 0.809 184 L CB -0.801 41.442 42.059 0.306 0.000 0.933 184 L HN -0.692 7.642 8.230 0.215 0.026 0.449 185 D N 0.478 120.977 120.400 0.165 0.000 2.263 185 D HA -0.234 nan 4.640 nan 0.000 0.208 185 D C 0.453 176.745 176.300 -0.013 0.000 0.971 185 D CA 2.894 56.946 54.000 0.087 0.000 0.867 185 D CB -0.649 40.183 40.800 0.053 0.000 0.929 185 D HN -0.398 7.916 8.370 0.154 0.148 0.492 186 A N -2.338 120.410 122.820 -0.119 0.000 2.206 186 A HA -0.103 nan 4.320 nan 0.000 0.211 186 A C -0.577 176.599 177.584 -0.681 0.000 1.158 186 A CA 1.120 52.895 52.037 -0.437 0.000 0.761 186 A CB 0.623 19.253 19.000 -0.618 0.000 0.801 186 A HN -0.630 7.465 8.150 -0.030 0.037 0.473 187 Y N -3.227 117.118 120.300 0.074 0.000 2.705 187 Y HA 0.369 nan 4.550 nan 0.000 0.355 187 Y C -2.496 173.455 175.900 0.085 0.000 1.039 187 Y CA -3.149 55.004 58.100 0.088 0.000 1.233 187 Y CB -0.817 37.707 38.460 0.107 0.000 1.103 187 Y HN -0.443 7.698 8.280 0.083 0.189 0.624 188 P HA -0.385 nan 4.420 nan 0.000 0.219 188 P C 1.237 178.513 177.300 -0.040 0.000 1.158 188 P CA 3.721 66.800 63.100 -0.035 0.000 0.895 188 P CB 0.023 31.610 31.700 -0.190 0.000 0.792 189 H N -3.705 115.436 119.070 0.119 0.000 2.395 189 H HA -0.168 nan 4.556 nan 0.000 0.299 189 H C 2.662 178.083 175.328 0.154 0.000 1.070 189 H CA 4.185 60.286 56.048 0.088 0.000 1.356 189 H CB -0.195 29.577 29.762 0.016 0.000 1.401 189 H HN -0.625 8.040 8.280 0.089 -0.332 0.524 190 V N 0.480 120.582 119.914 0.312 0.000 2.427 190 V HA -0.437 nan 4.120 nan 0.000 0.248 190 V C 1.622 178.028 176.094 0.521 0.000 1.051 190 V CA 4.041 66.573 62.300 0.386 0.000 1.048 190 V CB -0.852 31.154 31.823 0.304 0.000 0.666 190 V HN -0.258 8.297 8.190 0.319 -0.174 0.456 191 K N -0.178 120.442 120.400 0.367 0.000 2.002 191 K HA -0.363 nan 4.320 nan 0.000 0.209 191 K C 1.816 178.571 176.600 0.260 0.000 1.048 191 K CA 2.987 59.468 56.287 0.323 0.000 0.930 191 K CB -0.528 32.109 32.500 0.230 0.000 0.714 191 K HN 0.122 8.561 8.250 0.315 0.000 0.438 192 A N -1.422 121.510 122.820 0.187 0.000 1.883 192 A HA -0.259 nan 4.320 nan 0.000 0.217 192 A C 1.652 179.317 177.584 0.136 0.000 1.186 192 A CA 2.996 55.099 52.037 0.110 0.000 0.624 192 A CB -1.014 18.026 19.000 0.066 0.000 0.822 192 A HN -0.058 8.192 8.150 0.167 0.000 0.444 193 W N -0.366 120.943 121.300 0.016 0.000 2.318 193 W HA -0.412 nan 4.660 nan 0.000 0.313 193 W C 1.309 177.874 176.519 0.076 0.000 1.221 193 W CA 3.719 61.059 57.345 -0.009 0.000 1.266 193 W CB -0.148 29.312 29.460 0.000 0.000 1.150 193 W HN -0.341 8.076 8.180 0.395 0.000 0.496 194 W N -1.621 119.560 121.300 -0.199 0.000 2.374 194 W HA -0.524 nan 4.660 nan 0.000 0.288 194 W C 1.584 177.879 176.519 -0.373 0.000 1.218 194 W CA 2.594 59.645 57.345 -0.490 0.000 1.245 194 W CB 0.403 29.695 29.460 -0.279 0.000 1.126 194 W HN 0.296 8.695 8.180 0.490 0.075 0.545 195 S N -0.334 115.147 115.700 -0.364 0.000 2.371 195 S HA -0.363 nan 4.470 nan 0.000 0.224 195 S C 2.378 176.750 174.600 -0.379 0.000 1.029 195 S CA 3.272 61.218 58.200 -0.422 0.000 0.978 195 S CB -0.240 62.857 63.200 -0.171 0.000 0.833 195 S HN -0.126 8.043 8.310 -0.084 0.090 0.466 196 G N 0.980 109.622 108.800 -0.263 0.000 2.440 196 G HA2 -0.270 nan 3.960 nan 0.000 0.218 196 G HA3 -0.270 nan 3.960 nan 0.000 0.218 196 G C 1.601 176.353 174.900 -0.247 0.000 1.154 196 G CA 1.872 46.856 45.100 -0.192 0.000 0.767 196 G HN -0.106 8.064 8.290 -0.200 0.000 0.552 197 L N 1.701 122.690 121.223 -0.391 0.000 2.093 197 L HA -0.336 nan 4.340 nan 0.000 0.208 197 L C 2.161 178.727 176.870 -0.507 0.000 1.085 197 L CA 2.555 57.148 54.840 -0.412 0.000 0.755 197 L CB -0.084 41.666 42.059 -0.515 0.000 0.904 197 L HN -0.406 7.546 8.230 -0.463 0.000 0.435 198 M N -2.154 116.978 119.600 -0.780 0.000 2.446 198 M HA -0.312 nan 4.480 nan 0.000 0.263 198 M C 0.888 176.960 176.300 -0.379 0.000 1.066 198 M CA 2.845 57.715 55.300 -0.717 0.000 1.087 198 M CB -0.149 31.881 32.600 -0.950 0.000 1.406 198 M HN -0.247 7.397 8.290 -0.940 0.083 0.459 199 E N -1.704 118.322 120.200 -0.290 0.000 2.158 199 E HA -0.139 nan 4.350 nan 0.000 0.191 199 E C -0.108 176.415 176.600 -0.129 0.000 0.982 199 E CA 0.397 56.693 56.400 -0.173 0.000 0.823 199 E CB 0.346 29.967 29.700 -0.132 0.000 0.766 199 E HN -0.684 7.318 8.360 -0.319 0.166 0.468 200 R N 0.418 120.838 120.500 -0.134 0.000 2.538 200 R HA -0.014 nan 4.340 nan 0.000 0.282 200 R C -0.935 175.323 176.300 -0.069 0.000 1.009 200 R CA -0.902 55.146 56.100 -0.086 0.000 1.063 200 R CB -0.851 29.400 30.300 -0.081 0.000 0.945 200 R HN -0.670 7.389 8.270 -0.177 0.105 0.414 201 P HA -0.210 nan 4.420 nan 0.000 0.216 201 P C 1.044 178.338 177.300 -0.011 0.000 1.150 201 P CA 3.127 66.213 63.100 -0.024 0.000 0.837 201 P CB -0.072 31.620 31.700 -0.013 0.000 0.786 202 S N -2.526 113.171 115.700 -0.006 0.000 2.370 202 S HA -0.339 nan 4.470 nan 0.000 0.226 202 S C 2.109 176.718 174.600 0.014 0.000 1.033 202 S CA 3.944 62.153 58.200 0.014 0.000 1.011 202 S CB -0.707 62.500 63.200 0.012 0.000 0.852 202 S HN 0.254 8.546 8.310 -0.014 0.010 0.457 203 V N 2.937 122.840 119.914 -0.019 0.000 2.358 203 V HA -0.342 nan 4.120 nan 0.000 0.246 203 V C 2.227 178.311 176.094 -0.017 0.000 1.047 203 V CA 3.560 65.844 62.300 -0.027 0.000 1.035 203 V CB -1.007 30.744 31.823 -0.119 0.000 0.658 203 V HN -0.733 7.341 8.190 -0.040 0.092 0.452 204 Q N -0.950 118.831 119.800 -0.032 0.000 2.124 204 Q HA -0.385 nan 4.340 nan 0.000 0.202 204 Q C 2.431 178.441 176.000 0.017 0.000 0.977 204 Q CA 3.191 58.984 55.803 -0.016 0.000 0.850 204 Q CB -0.306 28.416 28.738 -0.027 0.000 0.901 204 Q HN -0.152 8.016 8.270 -0.047 0.073 0.429 205 K N 0.415 120.830 120.400 0.025 0.000 2.025 205 K HA -0.246 nan 4.320 nan 0.000 0.207 205 K C 2.205 178.843 176.600 0.064 0.000 1.049 205 K CA 2.671 58.984 56.287 0.043 0.000 0.933 205 K CB -0.504 32.027 32.500 0.051 0.000 0.714 205 K HN -0.218 8.042 8.250 0.017 0.000 0.438 206 V N -0.667 119.291 119.914 0.074 0.000 2.332 206 V HA -0.393 nan 4.120 nan 0.000 0.248 206 V C 2.018 178.172 176.094 0.100 0.000 1.055 206 V CA 4.030 66.388 62.300 0.097 0.000 1.038 206 V CB -0.878 31.007 31.823 0.103 0.000 0.651 206 V HN -0.390 7.838 8.190 0.063 0.000 0.450 207 A N -2.497 120.377 122.820 0.090 0.000 1.972 207 A HA -0.258 nan 4.320 nan 0.000 0.219 207 A C 2.228 179.864 177.584 0.087 0.000 1.169 207 A CA 3.048 55.146 52.037 0.102 0.000 0.635 207 A CB -0.715 18.338 19.000 0.089 0.000 0.810 207 A HN 0.051 8.244 8.150 0.071 0.000 0.446 208 A N -1.145 121.715 122.820 0.067 0.000 2.014 208 A HA -0.157 nan 4.320 nan 0.000 0.218 208 A C 1.247 178.866 177.584 0.059 0.000 1.163 208 A CA 2.166 54.237 52.037 0.056 0.000 0.652 208 A CB -0.749 18.275 19.000 0.040 0.000 0.808 208 A HN -0.684 7.367 8.150 0.061 0.136 0.449 209 L N -4.176 117.088 121.223 0.070 0.000 2.362 209 L HA -0.246 nan 4.340 nan 0.000 0.219 209 L C 0.570 177.483 176.870 0.072 0.000 1.134 209 L CA 1.323 56.204 54.840 0.069 0.000 0.807 209 L CB 0.039 42.150 42.059 0.087 0.000 0.927 209 L HN -0.236 7.900 8.230 0.077 0.141 0.447 210 M N 0.000 119.651 119.600 0.085 0.000 2.572 210 M HA 0.000 nan 4.480 nan 0.000 0.227 210 M CA 0.000 55.355 55.300 0.091 0.000 0.988 210 M CB 0.000 32.675 32.600 0.124 0.000 1.302 210 M HN 0.000 8.184 8.290 0.090 0.160 0.411