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 2ddw_1_A DATA FIRST_RESID 10 DATA SEQUENCE KSRALQADIV AVQSQVVYGS VGNSIAVPAI KQNGLNVFAV PTVLLSNTPH DATA SEQUENCE YDTFYGGAIP DEWFSGYLRA LQERDALRQL RAVTTGYMGT ASQIKILAEW DATA SEQUENCE LTALRKDHPD LLIMVDPVIG DIDSGIYVKP DLPEAYRQYL LPLAQGITPN DATA SEQUENCE IFELEILTGK NCRDLDSAIA AAKSLLSDTL KWVVVTSXXX XXXXXEMQVV DATA SEQUENCE VVTADSVNVI SHSRVKTDLK GTGDLFCAQL ISGLLKGKAL TDAVHRAGLR DATA SEQUENCE VLEVMRYTQQ HESDELILPP L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.605 176.600 0.008 0.000 0.988 10 K CA 0.000 56.290 56.287 0.004 0.000 0.838 10 K CB 0.000 32.501 32.500 0.002 0.000 1.064 11 S N 0.612 116.318 115.700 0.010 0.000 2.420 11 S HA 0.453 4.921 4.470 -0.004 0.000 0.313 11 S C 0.316 174.927 174.600 0.018 0.000 1.079 11 S CA -0.413 57.797 58.200 0.016 0.000 1.104 11 S CB 0.824 64.035 63.200 0.018 0.000 0.969 11 S HN 0.374 nan 8.310 nan 0.000 0.471 12 R N 2.401 122.914 120.500 0.021 0.000 2.555 12 R HA 0.320 4.658 4.340 -0.004 0.000 0.312 12 R C 0.206 176.524 176.300 0.029 0.000 0.938 12 R CA -0.054 56.060 56.100 0.022 0.000 1.112 12 R CB 0.832 31.141 30.300 0.016 0.000 1.535 12 R HN 0.599 nan 8.270 nan 0.000 0.525 13 A N 1.371 124.211 122.820 0.034 0.000 2.316 13 A HA 0.440 4.758 4.320 -0.004 0.000 0.284 13 A C 0.224 177.854 177.584 0.077 0.000 1.115 13 A CA -0.505 51.558 52.037 0.044 0.000 0.812 13 A CB 0.379 19.396 19.000 0.028 0.000 1.064 13 A HN 0.161 nan 8.150 nan 0.000 0.489 14 L N 1.373 122.662 121.223 0.110 0.000 2.558 14 L HA -0.034 4.304 4.340 -0.004 0.000 0.301 14 L C 0.412 177.426 176.870 0.240 0.000 1.267 14 L CA 0.433 55.381 54.840 0.179 0.000 0.854 14 L CB -0.006 42.219 42.059 0.277 0.000 1.103 14 L HN 0.660 nan 8.230 nan 0.000 0.522 15 Q N 1.289 121.225 119.800 0.226 0.000 2.456 15 Q HA 0.840 5.178 4.340 -0.004 0.000 0.283 15 Q C -1.107 175.007 176.000 0.191 0.000 1.084 15 Q CA -0.711 55.237 55.803 0.241 0.000 0.801 15 Q CB 2.491 31.309 28.738 0.133 0.000 1.434 15 Q HN 0.704 nan 8.270 nan 0.000 0.419 16 A N 0.550 123.509 122.820 0.231 0.000 2.606 16 A HA 0.524 4.841 4.320 -0.004 0.000 0.293 16 A C -0.272 177.375 177.584 0.105 0.000 1.082 16 A CA -0.505 51.569 52.037 0.061 0.000 0.685 16 A CB 1.046 19.920 19.000 -0.210 0.000 1.284 16 A HN 0.655 nan 8.150 nan 0.000 0.408 17 D N 0.155 120.580 120.400 0.042 0.000 2.107 17 D HA 0.048 4.686 4.640 -0.004 0.000 0.204 17 D C 0.544 176.900 176.300 0.093 0.000 0.978 17 D CA 1.541 55.578 54.000 0.062 0.000 0.852 17 D CB 0.047 40.864 40.800 0.030 0.000 1.008 17 D HN 0.566 nan 8.370 nan 0.000 0.458 18 I N 0.612 121.224 120.570 0.071 0.000 2.676 18 I HA 0.184 4.352 4.170 -0.004 0.000 0.309 18 I C -0.048 176.164 176.117 0.159 0.000 0.990 18 I CA -0.666 60.695 61.300 0.102 0.000 1.168 18 I CB 2.574 40.613 38.000 0.065 0.000 1.343 18 I HN -0.307 nan 8.210 nan 0.000 0.482 19 V N 4.186 124.218 119.914 0.197 0.000 2.454 19 V HA 0.305 4.423 4.120 -0.004 0.000 0.255 19 V C 0.460 176.660 176.094 0.176 0.000 1.009 19 V CA -0.580 61.869 62.300 0.248 0.000 1.149 19 V CB 0.722 32.766 31.823 0.368 0.000 1.418 19 V HN 0.825 nan 8.190 nan 0.000 0.567 20 A N 1.818 124.718 122.820 0.133 0.000 2.524 20 A HA 0.511 4.829 4.320 -0.004 0.000 0.250 20 A C -0.089 177.562 177.584 0.112 0.000 1.078 20 A CA 0.267 52.373 52.037 0.115 0.000 0.761 20 A CB 0.301 19.355 19.000 0.090 0.000 1.012 20 A HN 0.467 nan 8.150 nan 0.000 0.500 21 V N 5.106 125.096 119.914 0.126 0.000 2.378 21 V HA 0.603 4.721 4.120 -0.004 0.000 0.288 21 V C 0.091 176.294 176.094 0.182 0.000 1.016 21 V CA -0.020 62.368 62.300 0.148 0.000 0.840 21 V CB 0.452 32.362 31.823 0.146 0.000 0.994 21 V HN 1.200 nan 8.190 nan 0.000 0.431 22 Q N 2.948 122.864 119.800 0.193 0.000 2.975 22 Q HA 0.367 4.705 4.340 -0.004 0.000 0.324 22 Q C -0.427 175.695 176.000 0.204 0.000 0.830 22 Q CA -0.782 55.137 55.803 0.194 0.000 0.818 22 Q CB 1.188 30.040 28.738 0.190 0.000 1.440 22 Q HN 0.660 nan 8.270 nan 0.000 0.475 23 S N 0.304 116.155 115.700 0.251 0.000 2.553 23 S HA -0.046 4.422 4.470 -0.004 0.000 0.293 23 S C -0.285 174.425 174.600 0.183 0.000 1.296 23 S CA 0.452 58.815 58.200 0.272 0.000 1.046 23 S CB 0.420 63.833 63.200 0.355 0.000 0.810 23 S HN 0.590 nan 8.310 nan 0.000 0.505 24 Q N 1.775 121.677 119.800 0.171 0.000 2.271 24 Q HA 0.545 4.883 4.340 -0.004 0.000 0.268 24 Q C -1.586 174.494 176.000 0.134 0.000 1.021 24 Q CA -0.897 54.986 55.803 0.133 0.000 0.802 24 Q CB 2.022 30.836 28.738 0.126 0.000 1.282 24 Q HN 0.863 nan 8.270 nan 0.000 0.431 25 V N 0.731 120.712 119.914 0.112 0.000 2.604 25 V HA 0.457 4.575 4.120 -0.004 0.000 0.305 25 V C 0.605 176.771 176.094 0.120 0.000 1.043 25 V CA -0.796 61.581 62.300 0.128 0.000 0.888 25 V CB 1.479 33.376 31.823 0.124 0.000 0.995 25 V HN 0.619 nan 8.190 nan 0.000 0.429 26 V N 2.507 122.513 119.914 0.154 0.000 3.380 26 V HA 0.083 4.200 4.120 -0.004 0.000 0.268 26 V C 0.171 176.381 176.094 0.194 0.000 1.168 26 V CA 1.263 63.653 62.300 0.149 0.000 1.156 26 V CB -1.111 30.803 31.823 0.152 0.000 0.785 26 V HN 0.907 nan 8.190 nan 0.000 0.487 27 Y N -0.384 119.963 120.300 0.078 0.000 2.358 27 Y HA 0.617 5.166 4.550 -0.003 0.000 0.324 27 Y C -0.077 175.884 175.900 0.102 0.000 1.123 27 Y CA -0.015 58.127 58.100 0.070 0.000 1.067 27 Y CB 1.330 39.815 38.460 0.042 0.000 1.230 27 Y HN 0.148 nan 8.280 nan 0.000 0.429 28 G N 2.431 110.917 108.800 -0.523 0.000 2.484 28 G HA2 0.096 4.054 3.960 -0.004 0.000 0.685 28 G HA3 0.096 4.054 3.960 -0.004 0.000 0.685 28 G C -1.507 173.311 174.900 -0.136 0.000 1.294 28 G CA -0.766 44.175 45.100 -0.265 0.000 0.879 28 G HN 0.663 nan 8.290 nan 0.000 0.646 29 S N 0.432 116.073 115.700 -0.099 0.000 2.434 29 S HA 0.726 5.194 4.470 -0.004 0.000 0.318 29 S C 0.269 174.848 174.600 -0.035 0.000 1.062 29 S CA 0.146 58.309 58.200 -0.062 0.000 1.116 29 S CB 0.566 63.728 63.200 -0.063 0.000 0.977 29 S HN 1.902 nan 8.310 nan 0.000 0.480 30 V N -0.053 119.853 119.914 -0.014 0.000 3.234 30 V HA 0.923 5.041 4.120 -0.004 0.000 0.280 30 V C 0.356 176.468 176.094 0.029 0.000 1.580 30 V CA -0.542 61.757 62.300 -0.002 0.000 1.032 30 V CB 0.545 32.351 31.823 -0.028 0.000 1.203 30 V HN 1.050 nan 8.190 nan 0.000 0.459 31 G N 1.678 110.509 108.800 0.051 0.000 2.591 31 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.278 31 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.278 31 G C 0.519 175.463 174.900 0.074 0.000 1.293 31 G CA 0.849 46.002 45.100 0.088 0.000 0.930 31 G HN 1.280 nan 8.290 nan 0.000 0.562 32 N N 0.280 119.032 118.700 0.086 0.000 2.503 32 N HA -0.083 4.655 4.740 -0.004 0.000 0.189 32 N C 2.130 177.667 175.510 0.045 0.000 1.048 32 N CA 1.316 54.405 53.050 0.066 0.000 0.905 32 N CB -0.218 38.313 38.487 0.073 0.000 0.951 32 N HN 0.415 nan 8.380 nan 0.000 0.446 33 S N 0.146 115.873 115.700 0.045 0.000 2.720 33 S HA 0.079 4.547 4.470 -0.004 0.000 0.222 33 S C 1.272 175.875 174.600 0.006 0.000 0.958 33 S CA 0.018 58.233 58.200 0.025 0.000 0.943 33 S CB 0.192 63.408 63.200 0.026 0.000 0.779 33 S HN 0.321 nan 8.310 nan 0.000 0.526 34 I N -1.205 119.373 120.570 0.013 0.000 5.362 34 I HA 0.327 4.495 4.170 -0.004 0.000 0.359 34 I C 1.509 177.634 176.117 0.013 0.000 1.172 34 I CA 0.482 61.785 61.300 0.005 0.000 1.577 34 I CB -0.597 37.404 38.000 0.002 0.000 1.845 34 I HN 0.040 nan 8.210 nan 0.000 0.632 35 A N 0.267 123.101 122.820 0.023 0.000 1.874 35 A HA 0.036 4.353 4.320 -0.004 0.000 0.214 35 A C 2.075 179.667 177.584 0.013 0.000 1.189 35 A CA 1.866 53.918 52.037 0.024 0.000 0.615 35 A CB -0.911 18.113 19.000 0.039 0.000 0.830 35 A HN 0.183 nan 8.150 nan 0.000 0.443 36 V N 1.447 121.368 119.914 0.011 0.000 2.332 36 V HA -0.177 3.941 4.120 -0.004 0.000 0.248 36 V C -0.051 176.036 176.094 -0.012 0.000 1.055 36 V CA 2.573 64.871 62.300 -0.004 0.000 1.038 36 V CB -1.458 30.362 31.823 -0.005 0.000 0.651 36 V HN 0.502 nan 8.190 nan 0.000 0.450 37 P HA -0.120 nan 4.420 nan 0.000 0.217 37 P C 1.626 178.921 177.300 -0.009 0.000 1.151 37 P CA 2.047 65.141 63.100 -0.010 0.000 0.828 37 P CB 0.003 31.698 31.700 -0.007 0.000 0.788 38 A N 0.493 123.311 122.820 -0.004 0.000 1.858 38 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 38 A C 2.415 179.993 177.584 -0.009 0.000 1.190 38 A CA 1.491 53.526 52.037 -0.003 0.000 0.617 38 A CB -1.560 17.443 19.000 0.005 0.000 0.827 38 A HN 0.083 nan 8.150 nan 0.000 0.443 39 I N -0.441 120.123 120.570 -0.010 0.000 2.076 39 I HA -0.309 3.859 4.170 -0.004 0.000 0.237 39 I C 2.402 178.505 176.117 -0.023 0.000 1.059 39 I CA 1.634 62.924 61.300 -0.016 0.000 1.317 39 I CB -0.461 37.528 38.000 -0.018 0.000 1.037 39 I HN 0.219 nan 8.210 nan 0.000 0.398 40 K N 0.803 121.185 120.400 -0.030 0.000 2.163 40 K HA -0.300 4.018 4.320 -0.004 0.000 0.210 40 K C 1.988 178.573 176.600 -0.025 0.000 1.048 40 K CA 1.883 58.150 56.287 -0.033 0.000 0.928 40 K CB -0.630 31.850 32.500 -0.034 0.000 0.716 40 K HN 0.566 nan 8.250 nan 0.000 0.459 41 Q N 0.173 119.961 119.800 -0.020 0.000 2.124 41 Q HA -0.071 4.267 4.340 -0.004 0.000 0.202 41 Q C 1.209 177.197 176.000 -0.019 0.000 0.977 41 Q CA 0.815 56.606 55.803 -0.019 0.000 0.850 41 Q CB -0.135 28.593 28.738 -0.017 0.000 0.901 41 Q HN 0.392 nan 8.270 nan 0.000 0.429 42 N N 0.238 118.928 118.700 -0.018 0.000 2.413 42 N HA 0.028 4.766 4.740 -0.004 0.000 0.207 42 N C 0.075 175.576 175.510 -0.016 0.000 1.206 42 N CA 0.602 53.642 53.050 -0.017 0.000 0.832 42 N CB 0.529 39.008 38.487 -0.015 0.000 1.037 42 N HN 0.298 nan 8.380 nan 0.000 0.467 43 G N 1.256 110.045 108.800 -0.019 0.000 2.351 43 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.297 43 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.297 43 G C -0.415 174.473 174.900 -0.020 0.000 1.054 43 G CA 0.101 45.190 45.100 -0.019 0.000 1.123 43 G HN 0.294 nan 8.290 nan 0.000 0.512 44 L N -0.243 120.963 121.223 -0.028 0.000 2.422 44 L HA 0.490 4.827 4.340 -0.004 0.000 0.264 44 L C -0.177 176.656 176.870 -0.061 0.000 0.984 44 L CA -1.375 53.446 54.840 -0.033 0.000 0.819 44 L CB 1.822 43.868 42.059 -0.022 0.000 1.330 44 L HN 0.060 nan 8.230 nan 0.000 0.410 45 N N 1.267 119.920 118.700 -0.078 0.000 2.513 45 N HA 0.644 5.382 4.740 -0.004 0.000 0.274 45 N C -0.888 174.500 175.510 -0.203 0.000 1.189 45 N CA -0.254 52.703 53.050 -0.155 0.000 0.975 45 N CB 2.699 41.096 38.487 -0.151 0.000 1.157 45 N HN 0.331 nan 8.380 nan 0.000 0.465 46 V N 1.156 120.849 119.914 -0.368 0.000 3.225 46 V HA 0.532 4.650 4.120 -0.004 0.000 0.293 46 V C -1.945 173.801 176.094 -0.579 0.000 1.405 46 V CA -0.714 61.387 62.300 -0.331 0.000 1.038 46 V CB 1.844 33.592 31.823 -0.125 0.000 1.123 46 V HN 0.546 nan 8.190 nan 0.000 0.447 47 F N 3.388 123.353 119.950 0.026 0.000 2.518 47 F HA 0.817 5.342 4.527 -0.004 0.000 0.323 47 F C 0.394 176.192 175.800 -0.003 0.000 1.129 47 F CA -0.366 57.636 58.000 0.003 0.000 0.920 47 F CB 2.215 41.217 39.000 0.005 0.000 1.160 47 F HN 0.660 nan 8.300 nan 0.000 0.440 48 A N 3.642 126.549 122.820 0.146 0.000 2.273 48 A HA 0.665 4.983 4.320 -0.004 0.000 0.320 48 A C -0.965 176.654 177.584 0.058 0.000 1.358 48 A CA -0.558 51.532 52.037 0.089 0.000 0.910 48 A CB 0.385 19.423 19.000 0.062 0.000 1.159 48 A HN 0.531 nan 8.150 nan 0.000 0.526 49 V N 6.554 126.499 119.914 0.051 0.000 2.320 49 V HA 0.283 4.401 4.120 -0.004 0.000 0.265 49 V C -1.959 174.251 176.094 0.194 0.000 1.048 49 V CA -1.405 60.917 62.300 0.037 0.000 0.865 49 V CB 1.078 32.826 31.823 -0.125 0.000 1.043 49 V HN 0.812 nan 8.190 nan 0.000 0.474 50 P HA 0.170 nan 4.420 nan 0.000 0.276 50 P C 0.629 178.183 177.300 0.423 0.000 1.230 50 P CA -0.029 63.245 63.100 0.290 0.000 0.776 50 P CB 1.613 33.447 31.700 0.224 0.000 0.888 51 T N 0.475 115.183 114.554 0.257 0.000 2.925 51 T HA 0.123 4.471 4.350 -0.004 0.000 0.245 51 T C 1.072 175.768 174.700 -0.006 0.000 1.025 51 T CA 0.676 62.776 62.100 -0.000 0.000 1.149 51 T CB -0.570 68.220 68.868 -0.131 0.000 0.866 51 T HN 0.394 nan 8.240 nan 0.000 0.437 52 V N -0.752 119.213 119.914 0.086 0.000 3.046 52 V HA 0.881 4.999 4.120 -0.004 0.000 0.316 52 V C -1.214 174.989 176.094 0.182 0.000 1.104 52 V CA -1.546 60.826 62.300 0.120 0.000 1.006 52 V CB 1.862 33.782 31.823 0.162 0.000 1.058 52 V HN 0.298 nan 8.190 nan 0.000 0.440 53 L N 2.694 124.027 121.223 0.184 0.000 2.563 53 L HA 0.633 4.970 4.340 -0.004 0.000 0.259 53 L C -0.882 176.105 176.870 0.195 0.000 1.034 53 L CA 0.093 55.047 54.840 0.190 0.000 0.899 53 L CB 0.610 42.786 42.059 0.195 0.000 1.159 53 L HN 0.822 nan 8.230 nan 0.000 0.456 54 L N 1.146 122.493 121.223 0.208 0.000 2.635 54 L HA 0.631 4.969 4.340 -0.004 0.000 0.250 54 L C 1.440 178.449 176.870 0.232 0.000 1.117 54 L CA 0.120 55.105 54.840 0.241 0.000 0.834 54 L CB 1.064 43.280 42.059 0.261 0.000 1.544 54 L HN 0.610 nan 8.230 nan 0.000 0.511 55 S N -1.501 114.358 115.700 0.266 0.000 2.398 55 S HA 0.145 4.613 4.470 -0.004 0.000 0.220 55 S C 0.418 175.173 174.600 0.257 0.000 1.046 55 S CA -0.034 58.316 58.200 0.251 0.000 0.953 55 S CB -0.198 63.176 63.200 0.289 0.000 0.856 55 S HN 0.786 nan 8.310 nan 0.000 0.506 56 N N 0.899 119.763 118.700 0.272 0.000 3.387 56 N HA 0.243 4.980 4.740 -0.004 0.000 0.322 56 N C -1.300 174.377 175.510 0.279 0.000 1.588 56 N CA -0.274 52.977 53.050 0.334 0.000 0.778 56 N CB 0.462 39.143 38.487 0.324 0.000 1.883 56 N HN 0.314 nan 8.380 nan 0.000 0.628 57 T N -1.909 112.847 114.554 0.336 0.000 2.869 57 T HA 0.293 4.641 4.350 -0.004 0.000 0.295 57 T C -1.950 172.730 174.700 -0.033 0.000 0.987 57 T CA -1.187 60.956 62.100 0.072 0.000 1.109 57 T CB 1.471 70.319 68.868 -0.034 0.000 0.932 57 T HN 0.151 nan 8.240 nan 0.000 0.518 58 P HA -0.174 nan 4.420 nan 0.000 0.216 58 P C 1.407 178.490 177.300 -0.363 0.000 1.150 58 P CA 1.208 63.852 63.100 -0.760 0.000 0.843 58 P CB -0.114 30.981 31.700 -1.009 0.000 0.787 59 H N -3.122 115.782 119.070 -0.277 0.000 2.541 59 H HA -0.121 4.433 4.556 -0.003 0.000 0.289 59 H C 1.363 176.611 175.328 -0.133 0.000 1.054 59 H CA 0.765 56.679 56.048 -0.223 0.000 1.250 59 H CB -0.577 29.006 29.762 -0.299 0.000 1.369 59 H HN 0.307 nan 8.280 nan 0.000 0.578 60 Y N 0.749 121.067 120.300 0.030 0.000 3.163 60 Y HA -0.177 4.371 4.550 -0.004 0.000 0.458 60 Y C 2.153 178.070 175.900 0.030 0.000 0.914 60 Y CA 1.222 59.345 58.100 0.039 0.000 1.898 60 Y CB 0.270 38.760 38.460 0.050 0.000 1.563 60 Y HN 0.079 nan 8.280 nan 0.000 0.661 61 D N -2.845 117.723 120.400 0.280 0.000 2.480 61 D HA 0.065 4.703 4.640 -0.004 0.000 0.243 61 D C 0.675 177.008 176.300 0.055 0.000 1.120 61 D CA 0.897 54.972 54.000 0.125 0.000 0.835 61 D CB 0.243 41.092 40.800 0.082 0.000 1.204 61 D HN 0.556 nan 8.370 nan 0.000 0.513 62 T N -2.203 112.363 114.554 0.020 0.000 3.431 62 T HA 0.228 4.576 4.350 -0.004 0.000 0.207 62 T C 0.339 174.802 174.700 -0.395 0.000 0.979 62 T CA 0.276 62.247 62.100 -0.215 0.000 1.141 62 T CB -0.248 68.439 68.868 -0.303 0.000 1.278 62 T HN 0.419 nan 8.240 nan 0.000 0.334 63 F N 2.016 121.617 119.950 -0.581 0.000 2.090 63 F HA 0.034 4.561 4.527 -0.001 0.000 0.451 63 F C -1.751 173.665 175.800 -0.640 0.000 1.213 63 F CA -1.590 56.133 58.000 -0.461 0.000 1.457 63 F CB -2.095 36.814 39.000 -0.151 0.000 2.319 63 F HN 0.532 nan 8.300 nan 0.000 0.728 64 Y N 3.688 123.986 120.300 -0.004 0.000 2.693 64 Y HA 0.871 5.418 4.550 -0.004 0.000 0.331 64 Y C 0.928 176.883 175.900 0.092 0.000 1.092 64 Y CA -1.137 56.906 58.100 -0.095 0.000 1.131 64 Y CB 1.388 39.805 38.460 -0.071 0.000 1.318 64 Y HN 1.545 nan 8.280 nan 0.000 0.510 65 G N -0.775 108.167 108.800 0.236 0.000 2.707 65 G HA2 0.383 4.341 3.960 -0.004 0.000 0.686 65 G HA3 0.383 4.341 3.960 -0.004 0.000 0.686 65 G C -0.324 174.695 174.900 0.198 0.000 1.315 65 G CA -0.379 44.840 45.100 0.199 0.000 0.832 65 G HN 1.293 nan 8.290 nan 0.000 0.573 66 G N -0.847 108.047 108.800 0.156 0.000 3.214 66 G HA2 1.021 4.979 3.960 -0.004 0.000 0.188 66 G HA3 1.021 4.979 3.960 -0.004 0.000 0.188 66 G C -0.071 174.893 174.900 0.106 0.000 1.126 66 G CA 0.698 45.878 45.100 0.132 0.000 0.796 66 G HN 2.271 nan 8.290 nan 0.000 0.631 67 A N -0.302 122.543 122.820 0.042 0.000 2.324 67 A HA 0.655 4.972 4.320 -0.004 0.000 0.330 67 A C -0.162 177.406 177.584 -0.027 0.000 1.165 67 A CA -0.578 51.459 52.037 0.000 0.000 0.813 67 A CB 0.617 19.578 19.000 -0.065 0.000 1.197 67 A HN 0.450 nan 8.150 nan 0.000 0.484 68 I N 2.566 123.142 120.570 0.010 0.000 2.581 68 I HA 0.133 4.301 4.170 -0.004 0.000 0.285 68 I C -2.106 173.966 176.117 -0.075 0.000 1.129 68 I CA -1.899 59.437 61.300 0.060 0.000 1.397 68 I CB -0.214 37.940 38.000 0.256 0.000 1.399 68 I HN 0.335 nan 8.210 nan 0.000 0.537 69 P HA -0.054 nan 4.420 nan 0.000 0.266 69 P C -0.338 176.888 177.300 -0.124 0.000 1.186 69 P CA 0.145 63.096 63.100 -0.249 0.000 0.767 69 P CB 0.425 31.818 31.700 -0.511 0.000 0.820 70 D N 3.192 123.524 120.400 -0.115 0.000 2.767 70 D HA -0.026 4.612 4.640 -0.004 0.000 0.231 70 D C 1.112 177.404 176.300 -0.014 0.000 1.105 70 D CA 0.525 54.500 54.000 -0.042 0.000 1.024 70 D CB -0.229 40.528 40.800 -0.071 0.000 1.123 70 D HN 0.577 nan 8.370 nan 0.000 0.470 71 E N -1.753 118.456 120.200 0.016 0.000 2.145 71 E HA -0.065 4.283 4.350 -0.004 0.000 0.199 71 E C 0.830 177.514 176.600 0.140 0.000 1.006 71 E CA -0.238 56.193 56.400 0.052 0.000 1.418 71 E CB -0.587 29.136 29.700 0.038 0.000 3.464 71 E HN 0.118 nan 8.360 nan 0.000 1.000 72 W N 1.292 122.470 121.300 -0.202 0.000 2.674 72 W HA 0.289 4.947 4.660 -0.003 0.000 0.298 72 W C 2.168 178.179 176.519 -0.847 0.000 1.115 72 W CA 0.482 57.578 57.345 -0.415 0.000 1.532 72 W CB -1.294 27.998 29.460 -0.281 0.000 1.142 72 W HN 0.095 nan 8.180 nan 0.000 0.528 73 F N 1.407 121.071 119.950 -0.477 0.000 2.192 73 F HA -0.297 4.228 4.527 -0.003 0.000 0.301 73 F C 2.537 178.127 175.800 -0.349 0.000 1.079 73 F CA 2.214 59.927 58.000 -0.478 0.000 1.303 73 F CB -0.572 38.328 39.000 -0.167 0.000 1.024 73 F HN -0.129 nan 8.300 nan 0.000 0.494 74 S N -0.182 115.425 115.700 -0.156 0.000 2.428 74 S HA 0.004 4.472 4.470 -0.004 0.000 0.230 74 S C 2.282 176.734 174.600 -0.247 0.000 1.014 74 S CA 1.045 59.135 58.200 -0.184 0.000 0.957 74 S CB -1.020 62.162 63.200 -0.030 0.000 0.784 74 S HN 0.500 nan 8.310 nan 0.000 0.499 75 G N -0.026 108.624 108.800 -0.251 0.000 2.394 75 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.214 75 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.214 75 G C 1.196 176.018 174.900 -0.129 0.000 1.176 75 G CA 0.714 45.715 45.100 -0.166 0.000 0.786 75 G HN 0.637 nan 8.290 nan 0.000 0.533 76 Y N 0.684 120.842 120.300 -0.236 0.000 1.977 76 Y HA -0.255 4.292 4.550 -0.004 0.000 0.264 76 Y C 2.921 178.566 175.900 -0.425 0.000 1.167 76 Y CA 0.835 58.754 58.100 -0.302 0.000 1.102 76 Y CB -0.509 37.759 38.460 -0.321 0.000 0.948 76 Y HN 0.042 nan 8.280 nan 0.000 0.489 77 L N -0.161 120.750 121.223 -0.520 0.000 1.971 77 L HA -0.311 4.027 4.340 -0.004 0.000 0.215 77 L C 2.641 179.245 176.870 -0.442 0.000 1.072 77 L CA 1.790 56.063 54.840 -0.943 0.000 0.758 77 L CB -0.727 40.297 42.059 -1.726 0.000 0.889 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 R N 0.184 120.536 120.500 -0.247 0.000 2.117 78 R HA -0.223 4.114 4.340 -0.004 0.000 0.243 78 R C 2.285 178.602 176.300 0.029 0.000 1.143 78 R CA 1.543 57.659 56.100 0.026 0.000 0.968 78 R CB -0.252 30.050 30.300 0.003 0.000 0.863 78 R HN 0.412 nan 8.270 nan 0.000 0.444 79 A N 0.900 123.696 122.820 -0.039 0.000 1.877 79 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 79 A C 2.127 179.679 177.584 -0.054 0.000 1.186 79 A CA 1.302 53.315 52.037 -0.039 0.000 0.620 79 A CB -0.619 18.352 19.000 -0.048 0.000 0.822 79 A HN 0.379 nan 8.150 nan 0.000 0.443 80 L N -0.728 120.443 121.223 -0.088 0.000 2.450 80 L HA -0.266 4.072 4.340 -0.004 0.000 0.225 80 L C 2.607 179.485 176.870 0.013 0.000 1.145 80 L CA 1.253 56.022 54.840 -0.119 0.000 0.801 80 L CB -0.376 41.608 42.059 -0.126 0.000 0.924 80 L HN 0.563 nan 8.230 nan 0.000 0.447 81 Q N -1.015 118.843 119.800 0.096 0.000 2.349 81 Q HA -0.067 4.271 4.340 -0.004 0.000 0.209 81 Q C 1.793 177.819 176.000 0.043 0.000 0.920 81 Q CA 0.507 56.369 55.803 0.098 0.000 0.901 81 Q CB 0.311 29.137 28.738 0.148 0.000 1.021 81 Q HN 0.533 nan 8.270 nan 0.000 0.519 82 E N 0.342 120.557 120.200 0.025 0.000 2.170 82 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 82 E C 1.774 178.371 176.600 -0.006 0.000 0.981 82 E CA 0.369 56.774 56.400 0.009 0.000 0.830 82 E CB 0.196 29.898 29.700 0.004 0.000 0.775 82 E HN -0.019 nan 8.360 nan 0.000 0.470 83 R N 1.202 121.687 120.500 -0.026 0.000 2.189 83 R HA -0.060 4.277 4.340 -0.004 0.000 0.218 83 R C -0.375 175.909 176.300 -0.025 0.000 1.074 83 R CA 0.817 56.892 56.100 -0.041 0.000 0.991 83 R CB -0.233 30.013 30.300 -0.091 0.000 0.883 83 R HN 0.044 nan 8.270 nan 0.000 0.457 84 D N -2.340 118.053 120.400 -0.012 0.000 2.990 84 D HA -0.184 4.453 4.640 -0.004 0.000 0.245 84 D C -0.534 175.776 176.300 0.017 0.000 1.120 84 D CA 0.796 54.803 54.000 0.012 0.000 0.838 84 D CB -0.979 39.830 40.800 0.015 0.000 1.000 84 D HN 0.302 nan 8.370 nan 0.000 0.420 85 A N 1.706 124.528 122.820 0.004 0.000 2.571 85 A HA 0.413 4.731 4.320 -0.004 0.000 0.274 85 A C 1.203 178.871 177.584 0.140 0.000 1.196 85 A CA -0.357 51.705 52.037 0.041 0.000 0.957 85 A CB 0.427 19.345 19.000 -0.136 0.000 1.150 85 A HN 0.349 nan 8.150 nan 0.000 0.539 86 L N -0.106 121.200 121.223 0.138 0.000 2.912 86 L HA 0.260 4.598 4.340 -0.004 0.000 0.240 86 L C 1.718 178.728 176.870 0.232 0.000 1.262 86 L CA -0.386 54.587 54.840 0.222 0.000 1.058 86 L CB 0.050 42.238 42.059 0.216 0.000 1.383 86 L HN 0.146 nan 8.230 nan 0.000 0.512 87 R N 0.230 120.809 120.500 0.132 0.000 2.153 87 R HA 0.051 4.389 4.340 -0.004 0.000 0.218 87 R C 1.151 177.479 176.300 0.046 0.000 1.072 87 R CA 0.793 56.925 56.100 0.054 0.000 0.990 87 R CB 0.203 30.528 30.300 0.040 0.000 0.889 87 R HN 0.396 nan 8.270 nan 0.000 0.452 88 Q N 0.283 120.140 119.800 0.094 0.000 2.179 88 Q HA 0.154 4.492 4.340 -0.004 0.000 0.213 88 Q C -0.087 175.982 176.000 0.115 0.000 0.833 88 Q CA -0.457 55.395 55.803 0.082 0.000 0.990 88 Q CB 0.286 29.068 28.738 0.073 0.000 1.132 88 Q HN 0.045 nan 8.270 nan 0.000 0.493 89 L N 1.642 122.969 121.223 0.175 0.000 2.513 89 L HA -0.017 4.321 4.340 -0.004 0.000 0.272 89 L C 0.894 177.868 176.870 0.174 0.000 1.187 89 L CA 1.004 55.965 54.840 0.202 0.000 0.895 89 L CB 0.352 42.563 42.059 0.254 0.000 1.147 89 L HN 0.003 nan 8.230 nan 0.000 0.483 90 R N 3.309 123.884 120.500 0.124 0.000 2.469 90 R HA 0.591 4.929 4.340 -0.004 0.000 0.250 90 R C -0.459 175.895 176.300 0.089 0.000 0.909 90 R CA 0.306 56.465 56.100 0.098 0.000 1.050 90 R CB 0.721 31.066 30.300 0.074 0.000 1.256 90 R HN 0.717 nan 8.270 nan 0.000 0.550 91 A N 0.038 122.915 122.820 0.094 0.000 2.586 91 A HA 0.635 4.953 4.320 -0.004 0.000 0.291 91 A C -1.656 175.993 177.584 0.108 0.000 1.062 91 A CA -0.530 51.560 52.037 0.089 0.000 0.666 91 A CB 1.699 20.753 19.000 0.089 0.000 1.281 91 A HN -0.076 nan 8.150 nan 0.000 0.421 92 V N 1.147 121.127 119.914 0.110 0.000 2.733 92 V HA 0.791 4.909 4.120 -0.004 0.000 0.306 92 V C -0.289 175.884 176.094 0.132 0.000 1.084 92 V CA 0.144 62.536 62.300 0.153 0.000 0.905 92 V CB 2.275 34.213 31.823 0.192 0.000 1.010 92 V HN 1.448 nan 8.190 nan 0.000 0.424 93 T N -0.047 114.589 114.554 0.137 0.000 2.893 93 T HA 0.797 5.145 4.350 -0.004 0.000 0.293 93 T C -0.406 174.377 174.700 0.137 0.000 1.027 93 T CA -0.617 61.556 62.100 0.122 0.000 0.988 93 T CB 1.923 70.851 68.868 0.100 0.000 1.043 93 T HN 0.834 nan 8.240 nan 0.000 0.461 94 T N -0.407 114.233 114.554 0.144 0.000 2.885 94 T HA 0.856 5.204 4.350 -0.004 0.000 0.285 94 T C 0.388 175.195 174.700 0.178 0.000 1.019 94 T CA -0.350 61.849 62.100 0.164 0.000 1.010 94 T CB 1.664 70.636 68.868 0.174 0.000 1.022 94 T HN 1.108 nan 8.240 nan 0.000 0.466 95 G N 0.483 109.397 108.800 0.189 0.000 3.195 95 G HA2 0.443 4.401 3.960 -0.004 0.000 0.217 95 G HA3 0.443 4.401 3.960 -0.004 0.000 0.217 95 G C -1.177 173.880 174.900 0.261 0.000 1.166 95 G CA -1.000 44.230 45.100 0.217 0.000 0.812 95 G HN 0.760 nan 8.290 nan 0.000 0.617 96 Y N 2.163 122.546 120.300 0.138 0.000 2.887 96 Y HA 0.175 4.722 4.550 -0.004 0.000 0.350 96 Y C 0.628 176.589 175.900 0.102 0.000 1.294 96 Y CA -0.059 58.121 58.100 0.133 0.000 1.622 96 Y CB -0.004 38.526 38.460 0.116 0.000 1.201 96 Y HN 0.083 nan 8.280 nan 0.000 0.546 97 M N 4.231 123.639 119.600 -0.320 0.000 2.513 97 M HA 0.343 4.820 4.480 -0.004 0.000 0.291 97 M C 1.291 177.221 176.300 -0.616 0.000 1.190 97 M CA 0.055 55.137 55.300 -0.363 0.000 0.960 97 M CB 1.032 33.492 32.600 -0.233 0.000 1.517 97 M HN 0.730 nan 8.290 nan 0.000 0.499 98 G N -0.058 108.484 108.800 -0.430 0.000 2.747 98 G HA2 0.191 4.149 3.960 -0.004 0.000 0.202 98 G HA3 0.191 4.149 3.960 -0.004 0.000 0.202 98 G C -0.126 174.619 174.900 -0.259 0.000 1.090 98 G CA 0.278 45.168 45.100 -0.350 0.000 0.779 98 G HN 0.689 nan 8.290 nan 0.000 0.535 99 T N -3.157 111.232 114.554 -0.275 0.000 2.982 99 T HA 0.585 4.933 4.350 -0.004 0.000 0.321 99 T C 0.735 175.302 174.700 -0.222 0.000 1.229 99 T CA 0.233 62.206 62.100 -0.211 0.000 1.044 99 T CB 1.658 70.408 68.868 -0.197 0.000 1.184 99 T HN 0.369 nan 8.240 nan 0.000 0.477 100 A N 1.622 124.340 122.820 -0.171 0.000 2.225 100 A HA 0.069 4.386 4.320 -0.004 0.000 0.215 100 A C 2.227 179.692 177.584 -0.199 0.000 1.164 100 A CA 1.587 53.519 52.037 -0.175 0.000 0.710 100 A CB -1.054 17.881 19.000 -0.108 0.000 0.780 100 A HN 1.176 nan 8.150 nan 0.000 0.473 101 S N -0.802 114.784 115.700 -0.190 0.000 2.406 101 S HA -0.132 4.336 4.470 -0.004 0.000 0.224 101 S C 1.872 176.362 174.600 -0.183 0.000 1.030 101 S CA 0.837 58.926 58.200 -0.185 0.000 0.958 101 S CB -0.414 62.698 63.200 -0.147 0.000 0.811 101 S HN 0.659 nan 8.310 nan 0.000 0.489 102 Q N 0.844 120.500 119.800 -0.240 0.000 2.084 102 Q HA 0.055 4.393 4.340 -0.004 0.000 0.202 102 Q C 2.181 178.100 176.000 -0.134 0.000 0.978 102 Q CA 1.481 57.108 55.803 -0.293 0.000 0.844 102 Q CB -0.410 27.882 28.738 -0.744 0.000 0.898 102 Q HN 0.566 nan 8.270 nan 0.000 0.426 103 I N 0.847 121.292 120.570 -0.208 0.000 2.226 103 I HA -0.304 3.864 4.170 -0.004 0.000 0.245 103 I C 2.513 178.548 176.117 -0.137 0.000 1.100 103 I CA 1.258 62.449 61.300 -0.181 0.000 1.374 103 I CB -0.335 37.471 38.000 -0.324 0.000 1.057 103 I HN 0.227 nan 8.210 nan 0.000 0.413 104 K N 1.853 122.113 120.400 -0.234 0.000 2.002 104 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 104 K C 2.134 178.648 176.600 -0.142 0.000 1.048 104 K CA 1.559 57.629 56.287 -0.362 0.000 0.930 104 K CB -0.163 31.991 32.500 -0.577 0.000 0.714 104 K HN 0.176 nan 8.250 nan 0.000 0.438 105 I N 1.228 121.760 120.570 -0.063 0.000 2.113 105 I HA -0.333 3.835 4.170 -0.004 0.000 0.242 105 I C 2.490 178.677 176.117 0.115 0.000 1.064 105 I CA 1.152 62.479 61.300 0.046 0.000 1.320 105 I CB -0.540 37.537 38.000 0.129 0.000 1.028 105 I HN 0.311 nan 8.210 nan 0.000 0.406 106 L N 1.332 122.658 121.223 0.172 0.000 2.021 106 L HA -0.262 4.076 4.340 -0.004 0.000 0.215 106 L C 2.583 179.585 176.870 0.221 0.000 1.074 106 L CA 2.360 57.319 54.840 0.198 0.000 0.760 106 L CB -0.931 41.254 42.059 0.210 0.000 0.889 106 L HN 0.251 nan 8.230 nan 0.000 0.433 107 A N -0.585 122.321 122.820 0.142 0.000 1.841 107 A HA -0.290 4.028 4.320 -0.004 0.000 0.216 107 A C 2.086 179.756 177.584 0.143 0.000 1.199 107 A CA 2.033 54.155 52.037 0.141 0.000 0.621 107 A CB -0.968 18.122 19.000 0.151 0.000 0.835 107 A HN 0.640 nan 8.150 nan 0.000 0.445 108 E N -1.824 118.451 120.200 0.125 0.000 2.169 108 E HA -0.312 4.036 4.350 -0.004 0.000 0.202 108 E C 1.736 178.414 176.600 0.130 0.000 1.016 108 E CA 1.692 58.157 56.400 0.108 0.000 0.817 108 E CB -0.306 29.445 29.700 0.086 0.000 0.736 108 E HN 0.860 nan 8.360 nan 0.000 0.462 109 W N 1.376 122.665 121.300 -0.019 0.000 2.378 109 W HA -0.111 4.547 4.660 -0.003 0.000 0.313 109 W C 1.881 178.375 176.519 -0.041 0.000 1.197 109 W CA 1.179 58.500 57.345 -0.040 0.000 1.304 109 W CB -0.451 28.973 29.460 -0.061 0.000 1.148 109 W HN -0.067 nan 8.180 nan 0.000 0.494 110 L N 0.064 121.351 121.223 0.106 0.000 1.971 110 L HA -0.324 4.014 4.340 -0.004 0.000 0.215 110 L C 2.366 179.131 176.870 -0.176 0.000 1.072 110 L CA 2.326 57.096 54.840 -0.117 0.000 0.758 110 L CB -1.596 40.497 42.059 0.056 0.000 0.889 110 L HN -0.004 nan 8.230 nan 0.000 0.433 111 T N -0.065 114.454 114.554 -0.059 0.000 2.760 111 T HA -0.273 4.075 4.350 -0.004 0.000 0.269 111 T C 1.821 176.463 174.700 -0.096 0.000 1.047 111 T CA 1.496 63.564 62.100 -0.054 0.000 1.139 111 T CB -0.344 68.522 68.868 -0.002 0.000 0.855 111 T HN 0.512 nan 8.240 nan 0.000 0.471 112 A N 0.667 123.401 122.820 -0.142 0.000 1.970 112 A HA 0.206 4.524 4.320 -0.004 0.000 0.216 112 A C 2.268 179.717 177.584 -0.225 0.000 1.170 112 A CA 0.563 52.508 52.037 -0.153 0.000 0.645 112 A CB -0.603 18.309 19.000 -0.147 0.000 0.816 112 A HN 0.443 nan 8.150 nan 0.000 0.447 113 L N 0.226 121.213 121.223 -0.392 0.000 1.944 113 L HA -0.295 4.043 4.340 -0.004 0.000 0.218 113 L C 2.941 179.667 176.870 -0.240 0.000 1.075 113 L CA 2.224 56.764 54.840 -0.499 0.000 0.767 113 L CB -0.624 40.995 42.059 -0.733 0.000 0.890 113 L HN 0.588 nan 8.230 nan 0.000 0.434 114 R N 0.839 121.240 120.500 -0.165 0.000 2.185 114 R HA -0.229 4.108 4.340 -0.004 0.000 0.247 114 R C 1.766 178.072 176.300 0.011 0.000 1.159 114 R CA 1.641 57.717 56.100 -0.040 0.000 0.988 114 R CB -0.686 29.588 30.300 -0.044 0.000 0.871 114 R HN 0.410 nan 8.270 nan 0.000 0.458 115 K N 0.166 120.558 120.400 -0.013 0.000 2.519 115 K HA -0.091 4.227 4.320 -0.004 0.000 0.196 115 K C 0.343 176.959 176.600 0.026 0.000 1.041 115 K CA 1.295 57.581 56.287 -0.001 0.000 0.954 115 K CB 0.137 32.626 32.500 -0.019 0.000 0.774 115 K HN 0.301 nan 8.250 nan 0.000 0.480 116 D N -1.419 119.043 120.400 0.104 0.000 2.457 116 D HA 0.031 4.669 4.640 -0.004 0.000 0.254 116 D C -0.103 176.201 176.300 0.007 0.000 1.097 116 D CA 0.566 54.620 54.000 0.090 0.000 0.870 116 D CB 0.495 41.399 40.800 0.173 0.000 1.253 116 D HN 0.154 nan 8.370 nan 0.000 0.500 117 H N -0.499 118.530 119.070 -0.067 0.000 2.429 117 H HA 0.320 4.873 4.556 -0.003 0.000 0.237 117 H C -1.973 173.328 175.328 -0.046 0.000 1.378 117 H CA -2.055 53.962 56.048 -0.052 0.000 1.170 117 H CB 0.665 30.388 29.762 -0.065 0.000 1.671 117 H HN -0.041 nan 8.280 nan 0.000 0.541 118 P HA -0.187 nan 4.420 nan 0.000 0.221 118 P C 0.976 178.292 177.300 0.026 0.000 1.141 118 P CA 1.387 64.503 63.100 0.027 0.000 0.794 118 P CB 0.424 32.129 31.700 0.009 0.000 0.764 119 D N -1.039 119.384 120.400 0.039 0.000 2.491 119 D HA 0.083 4.721 4.640 -0.004 0.000 0.228 119 D C 0.138 176.467 176.300 0.049 0.000 1.183 119 D CA -0.288 53.734 54.000 0.037 0.000 0.827 119 D CB -0.166 40.653 40.800 0.032 0.000 0.989 119 D HN 0.135 nan 8.370 nan 0.000 0.494 120 L N 1.536 122.789 121.223 0.050 0.000 2.453 120 L HA 0.068 4.406 4.340 -0.004 0.000 0.272 120 L C -0.192 176.696 176.870 0.029 0.000 1.182 120 L CA -0.179 54.686 54.840 0.042 0.000 0.858 120 L CB 0.881 42.940 42.059 -0.001 0.000 1.120 120 L HN 0.027 nan 8.230 nan 0.000 0.474 121 L N 6.328 127.578 121.223 0.045 0.000 2.282 121 L HA 0.511 4.849 4.340 -0.004 0.000 0.288 121 L C -0.569 176.325 176.870 0.040 0.000 1.033 121 L CA 0.137 55.007 54.840 0.050 0.000 0.807 121 L CB 1.118 43.232 42.059 0.091 0.000 1.209 121 L HN 0.356 nan 8.230 nan 0.000 0.423 122 I N 5.877 126.452 120.570 0.007 0.000 2.441 122 I HA 0.464 4.631 4.170 -0.004 0.000 0.295 122 I C -0.430 175.680 176.117 -0.012 0.000 0.994 122 I CA -0.460 60.848 61.300 0.012 0.000 1.144 122 I CB 1.850 39.847 38.000 -0.004 0.000 1.314 122 I HN 0.627 nan 8.210 nan 0.000 0.445 123 M N 6.481 126.102 119.600 0.036 0.000 2.165 123 M HA 0.472 4.950 4.480 -0.004 0.000 0.283 123 M C -1.734 174.607 176.300 0.068 0.000 0.978 123 M CA -0.563 54.756 55.300 0.032 0.000 0.948 123 M CB 1.996 34.661 32.600 0.109 0.000 1.599 123 M HN 0.267 nan 8.290 nan 0.000 0.450 124 V N 2.818 122.766 119.914 0.056 0.000 2.547 124 V HA 0.451 4.569 4.120 -0.004 0.000 0.299 124 V C -0.855 175.307 176.094 0.113 0.000 1.040 124 V CA -0.541 61.830 62.300 0.119 0.000 0.913 124 V CB 1.985 33.900 31.823 0.153 0.000 0.992 124 V HN 0.717 nan 8.190 nan 0.000 0.449 125 D N 4.475 124.960 120.400 0.142 0.000 2.446 125 D HA 0.439 5.077 4.640 -0.004 0.000 0.251 125 D C -2.200 174.124 176.300 0.040 0.000 1.137 125 D CA -1.976 52.086 54.000 0.104 0.000 0.890 125 D CB 2.006 42.887 40.800 0.135 0.000 1.071 125 D HN 0.209 nan 8.370 nan 0.000 0.528 126 P HA -0.097 nan 4.420 nan 0.000 0.281 126 P C 0.049 177.106 177.300 -0.404 0.000 1.349 126 P CA 0.254 62.966 63.100 -0.648 0.000 0.742 126 P CB -0.482 30.921 31.700 -0.495 0.000 1.202 127 V N -1.823 118.052 119.914 -0.065 0.000 2.969 127 V HA -0.175 3.943 4.120 -0.004 0.000 0.276 127 V C 1.115 177.210 176.094 0.002 0.000 0.993 127 V CA 0.960 63.310 62.300 0.084 0.000 1.180 127 V CB -1.265 30.742 31.823 0.306 0.000 0.804 127 V HN 0.284 nan 8.190 nan 0.000 0.445 128 I N 2.066 122.560 120.570 -0.126 0.000 4.199 128 I HA 0.482 4.649 4.170 -0.004 0.000 0.280 128 I C 1.206 177.033 176.117 -0.483 0.000 1.122 128 I CA 0.793 61.946 61.300 -0.246 0.000 1.318 128 I CB 1.126 39.033 38.000 -0.154 0.000 1.737 128 I HN 0.705 nan 8.210 nan 0.000 0.428 129 G N 0.229 108.957 108.800 -0.121 0.000 3.122 129 G HA2 0.538 4.496 3.960 -0.004 0.000 0.180 129 G HA3 0.538 4.496 3.960 -0.004 0.000 0.180 129 G C -1.737 173.233 174.900 0.116 0.000 1.279 129 G CA 0.361 45.483 45.100 0.036 0.000 0.987 129 G HN 0.376 nan 8.290 nan 0.000 0.589 130 D N -3.328 117.069 120.400 -0.006 0.000 3.242 130 D HA -0.007 4.630 4.640 -0.004 0.000 0.357 130 D C 0.875 177.043 176.300 -0.219 0.000 1.486 130 D CA -0.085 53.924 54.000 0.014 0.000 0.817 130 D CB -0.102 40.807 40.800 0.182 0.000 1.424 130 D HN 0.415 nan 8.370 nan 0.000 0.502 131 I N 0.368 120.871 120.570 -0.111 0.000 2.296 131 I HA -0.031 4.136 4.170 -0.004 0.000 0.242 131 I C 0.970 177.008 176.117 -0.132 0.000 1.087 131 I CA 0.957 62.175 61.300 -0.136 0.000 1.393 131 I CB -0.175 37.786 38.000 -0.065 0.000 1.093 131 I HN 0.312 nan 8.210 nan 0.000 0.421 132 D N 0.937 121.294 120.400 -0.073 0.000 2.154 132 D HA -0.199 4.439 4.640 -0.004 0.000 0.190 132 D C 0.997 177.260 176.300 -0.062 0.000 1.003 132 D CA 1.689 55.659 54.000 -0.049 0.000 0.849 132 D CB -0.149 40.639 40.800 -0.020 0.000 0.942 132 D HN 0.333 nan 8.370 nan 0.000 0.446 133 S N -1.726 113.934 115.700 -0.066 0.000 2.604 133 S HA 0.462 4.930 4.470 -0.004 0.000 0.296 133 S C -0.450 174.111 174.600 -0.064 0.000 1.097 133 S CA -0.306 57.844 58.200 -0.083 0.000 0.883 133 S CB 1.236 64.440 63.200 0.006 0.000 1.081 133 S HN 0.217 nan 8.310 nan 0.000 0.448 134 G N 1.597 110.257 108.800 -0.234 0.000 2.537 134 G HA2 0.636 4.594 3.960 -0.004 0.000 0.297 134 G HA3 0.636 4.594 3.960 -0.004 0.000 0.297 134 G C 0.544 175.484 174.900 0.067 0.000 1.310 134 G CA -0.530 44.508 45.100 -0.105 0.000 1.027 134 G HN 1.331 nan 8.290 nan 0.000 0.505 135 I N -1.071 119.526 120.570 0.045 0.000 6.332 135 I HA -0.274 3.894 4.170 -0.004 0.000 0.126 135 I C 0.638 176.756 176.117 0.002 0.000 1.783 135 I CA 0.349 61.642 61.300 -0.013 0.000 2.232 135 I CB -1.469 36.579 38.000 0.079 0.000 3.392 135 I HN 0.682 nan 8.210 nan 0.000 0.225 136 Y N 0.574 120.941 120.300 0.112 0.000 2.544 136 Y HA 0.509 5.057 4.550 -0.004 0.000 0.356 136 Y C 0.681 176.641 175.900 0.099 0.000 1.173 136 Y CA -0.290 57.856 58.100 0.077 0.000 1.318 136 Y CB -0.967 37.532 38.460 0.065 0.000 1.207 136 Y HN 0.195 nan 8.280 nan 0.000 0.490 137 V N -3.415 116.597 119.914 0.163 0.000 3.156 137 V HA 0.553 4.671 4.120 -0.004 0.000 0.310 137 V C -0.245 175.898 176.094 0.081 0.000 1.234 137 V CA -2.290 60.113 62.300 0.171 0.000 1.065 137 V CB 1.363 33.267 31.823 0.136 0.000 1.088 137 V HN -0.169 nan 8.190 nan 0.000 0.451 138 K N 2.534 122.960 120.400 0.043 0.000 2.367 138 K HA 0.195 4.512 4.320 -0.004 0.000 0.275 138 K C -1.908 174.704 176.600 0.020 0.000 1.125 138 K CA -1.216 55.080 56.287 0.015 0.000 1.133 138 K CB 0.313 32.796 32.500 -0.028 0.000 0.875 138 K HN 0.556 nan 8.250 nan 0.000 0.467 139 P HA -0.261 nan 4.420 nan 0.000 0.218 139 P C 0.345 177.660 177.300 0.025 0.000 1.150 139 P CA 1.473 64.590 63.100 0.028 0.000 0.841 139 P CB 0.111 31.827 31.700 0.027 0.000 0.784 140 D N -0.768 119.639 120.400 0.012 0.000 2.312 140 D HA -0.113 4.525 4.640 -0.004 0.000 0.211 140 D C 1.788 178.097 176.300 0.015 0.000 0.964 140 D CA 0.752 54.757 54.000 0.007 0.000 0.877 140 D CB -0.883 39.908 40.800 -0.015 0.000 0.924 140 D HN 0.240 nan 8.370 nan 0.000 0.515 141 L N 0.317 121.556 121.223 0.027 0.000 2.046 141 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 141 L C -0.319 176.679 176.870 0.213 0.000 1.077 141 L CA 1.191 56.072 54.840 0.067 0.000 0.747 141 L CB -1.766 40.355 42.059 0.103 0.000 0.896 141 L HN 0.062 nan 8.230 nan 0.000 0.432 142 P HA -0.157 nan 4.420 nan 0.000 0.226 142 P C 1.216 178.595 177.300 0.132 0.000 1.153 142 P CA 1.018 64.211 63.100 0.156 0.000 0.777 142 P CB 0.166 31.884 31.700 0.031 0.000 0.794 143 E N 0.322 120.580 120.200 0.097 0.000 2.140 143 E HA -0.012 4.336 4.350 -0.004 0.000 0.191 143 E C 1.937 178.605 176.600 0.114 0.000 0.973 143 E CA 1.095 57.543 56.400 0.081 0.000 0.829 143 E CB -1.134 28.602 29.700 0.059 0.000 0.781 143 E HN 0.007 nan 8.360 nan 0.000 0.466 144 A N -0.392 122.489 122.820 0.102 0.000 1.972 144 A HA -0.132 4.186 4.320 -0.004 0.000 0.219 144 A C 1.934 179.568 177.584 0.083 0.000 1.169 144 A CA 1.294 53.394 52.037 0.105 0.000 0.635 144 A CB -0.860 18.105 19.000 -0.059 0.000 0.810 144 A HN 0.392 nan 8.150 nan 0.000 0.446 145 Y N -0.063 120.273 120.300 0.060 0.000 2.133 145 Y HA -0.146 4.402 4.550 -0.004 0.000 0.287 145 Y C 2.713 178.630 175.900 0.028 0.000 1.134 145 Y CA 1.972 60.096 58.100 0.040 0.000 1.133 145 Y CB -0.279 38.185 38.460 0.007 0.000 0.987 145 Y HN 0.220 nan 8.280 nan 0.000 0.502 146 R N -0.633 119.978 120.500 0.185 0.000 2.092 146 R HA -0.166 4.171 4.340 -0.004 0.000 0.231 146 R C 2.191 178.499 176.300 0.012 0.000 1.119 146 R CA 1.260 57.405 56.100 0.075 0.000 0.970 146 R CB -0.255 30.066 30.300 0.035 0.000 0.864 146 R HN 0.346 nan 8.270 nan 0.000 0.440 147 Q N -0.773 119.025 119.800 -0.004 0.000 2.137 147 Q HA -0.059 4.278 4.340 -0.004 0.000 0.198 147 Q C 1.203 176.988 176.000 -0.358 0.000 0.960 147 Q CA 1.563 57.258 55.803 -0.179 0.000 0.847 147 Q CB 0.305 28.922 28.738 -0.202 0.000 0.915 147 Q HN 0.411 nan 8.270 nan 0.000 0.448 148 Y N -1.567 118.728 120.300 -0.008 0.000 2.576 148 Y HA 0.032 4.580 4.550 -0.003 0.000 0.282 148 Y C 1.574 177.468 175.900 -0.009 0.000 1.139 148 Y CA -0.033 58.058 58.100 -0.015 0.000 1.265 148 Y CB 0.108 38.548 38.460 -0.033 0.000 1.376 148 Y HN -0.025 nan 8.280 nan 0.000 0.511 149 L N -0.211 121.099 121.223 0.144 0.000 2.612 149 L HA 0.161 4.499 4.340 -0.004 0.000 0.230 149 L C 1.071 178.006 176.870 0.109 0.000 1.140 149 L CA 0.810 55.709 54.840 0.098 0.000 0.896 149 L CB -0.233 41.837 42.059 0.018 0.000 1.065 149 L HN 0.213 nan 8.230 nan 0.000 0.447 150 L N -0.450 120.825 121.223 0.087 0.000 2.362 150 L HA 0.275 4.613 4.340 -0.004 0.000 0.204 150 L C -0.907 175.966 176.870 0.004 0.000 1.060 150 L CA 0.688 55.560 54.840 0.052 0.000 0.827 150 L CB -0.816 41.271 42.059 0.048 0.000 1.027 150 L HN 0.066 nan 8.230 nan 0.000 0.474 151 P HA -0.034 nan 4.420 nan 0.000 0.250 151 P C 0.866 178.153 177.300 -0.022 0.000 1.239 151 P CA 1.270 64.354 63.100 -0.026 0.000 0.756 151 P CB 0.006 31.680 31.700 -0.043 0.000 1.013 152 L N -3.249 117.966 121.223 -0.014 0.000 2.815 152 L HA 0.296 4.634 4.340 -0.004 0.000 0.241 152 L C 1.042 177.886 176.870 -0.042 0.000 1.047 152 L CA -0.164 54.665 54.840 -0.019 0.000 0.939 152 L CB -0.687 41.376 42.059 0.006 0.000 1.490 152 L HN -0.218 nan 8.230 nan 0.000 0.510 153 A N 0.619 123.412 122.820 -0.045 0.000 2.613 153 A HA -0.159 4.159 4.320 -0.004 0.000 0.230 153 A C 0.923 178.399 177.584 -0.180 0.000 1.051 153 A CA 0.734 52.712 52.037 -0.099 0.000 0.754 153 A CB 0.209 19.150 19.000 -0.097 0.000 0.979 153 A HN 0.461 nan 8.150 nan 0.000 0.510 154 Q N 0.577 120.215 119.800 -0.270 0.000 2.317 154 Q HA 0.320 4.657 4.340 -0.004 0.000 0.220 154 Q C 0.404 175.901 176.000 -0.839 0.000 0.873 154 Q CA 0.675 56.260 55.803 -0.364 0.000 0.936 154 Q CB 0.604 29.208 28.738 -0.224 0.000 1.105 154 Q HN 1.149 nan 8.270 nan 0.000 0.520 155 G N 1.799 109.989 108.800 -1.017 0.000 2.193 155 G HA2 0.338 4.296 3.960 -0.004 0.000 0.305 155 G HA3 0.338 4.296 3.960 -0.004 0.000 0.305 155 G C -0.973 173.335 174.900 -0.986 0.000 1.427 155 G CA -0.656 43.248 45.100 -1.994 0.000 1.137 155 G HN 0.242 nan 8.290 nan 0.000 0.576 156 I N -0.100 120.240 120.570 -0.384 0.000 2.707 156 I HA 0.895 5.062 4.170 -0.004 0.000 0.309 156 I C 0.355 176.583 176.117 0.186 0.000 1.001 156 I CA -1.032 60.245 61.300 -0.038 0.000 1.129 156 I CB 2.671 40.651 38.000 -0.033 0.000 1.308 156 I HN 0.370 nan 8.210 nan 0.000 0.466 157 T N 1.286 115.956 114.554 0.194 0.000 3.390 157 T HA 0.507 4.854 4.350 -0.004 0.000 0.315 157 T C -2.383 172.426 174.700 0.182 0.000 1.799 157 T CA -1.463 60.793 62.100 0.261 0.000 1.553 157 T CB -0.176 68.871 68.868 0.297 0.000 1.002 157 T HN 0.554 nan 8.240 nan 0.000 0.715 158 P HA 0.357 nan 4.420 nan 0.000 0.283 158 P C -0.615 176.733 177.300 0.081 0.000 1.278 158 P CA -0.609 62.529 63.100 0.062 0.000 0.834 158 P CB 1.423 33.124 31.700 0.002 0.000 1.150 159 N N 0.211 118.951 118.700 0.066 0.000 2.518 159 N HA 0.188 4.926 4.740 -0.004 0.000 0.284 159 N C 1.572 177.125 175.510 0.071 0.000 1.230 159 N CA -0.768 52.328 53.050 0.077 0.000 0.941 159 N CB 1.454 39.997 38.487 0.093 0.000 1.219 159 N HN 0.318 nan 8.380 nan 0.000 0.560 160 I N -3.098 117.519 120.570 0.079 0.000 2.236 160 I HA -0.240 3.928 4.170 -0.004 0.000 0.249 160 I C 1.865 178.050 176.117 0.114 0.000 1.102 160 I CA 1.545 62.893 61.300 0.080 0.000 1.365 160 I CB -0.459 37.589 38.000 0.080 0.000 1.051 160 I HN 0.458 nan 8.210 nan 0.000 0.420 161 F N 1.660 121.607 119.950 -0.006 0.000 2.374 161 F HA 0.091 4.616 4.527 -0.004 0.000 0.291 161 F C 2.374 178.153 175.800 -0.035 0.000 1.084 161 F CA 0.772 58.763 58.000 -0.016 0.000 1.413 161 F CB 0.016 39.010 39.000 -0.011 0.000 1.099 161 F HN -0.062 nan 8.300 nan 0.000 0.534 162 E N 0.208 120.395 120.200 -0.022 0.000 2.409 162 E HA -0.150 4.198 4.350 -0.004 0.000 0.198 162 E C 1.688 178.180 176.600 -0.180 0.000 1.024 162 E CA 0.552 56.862 56.400 -0.150 0.000 0.861 162 E CB -0.003 29.661 29.700 -0.060 0.000 0.788 162 E HN 0.367 nan 8.360 nan 0.000 0.521 163 L N 0.455 121.603 121.223 -0.125 0.000 2.463 163 L HA 0.048 4.386 4.340 -0.004 0.000 0.219 163 L C 1.656 178.448 176.870 -0.130 0.000 1.088 163 L CA 1.258 56.040 54.840 -0.096 0.000 0.849 163 L CB 0.259 42.298 42.059 -0.033 0.000 1.012 163 L HN -0.091 nan 8.230 nan 0.000 0.468 164 E N -0.410 119.675 120.200 -0.191 0.000 2.112 164 E HA -0.122 4.225 4.350 -0.004 0.000 0.190 164 E C 2.021 178.468 176.600 -0.255 0.000 0.979 164 E CA 0.898 57.183 56.400 -0.192 0.000 0.814 164 E CB 0.087 29.679 29.700 -0.181 0.000 0.762 164 E HN 0.364 nan 8.360 nan 0.000 0.460 165 I N 1.085 121.410 120.570 -0.408 0.000 2.252 165 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 165 I C 2.376 178.377 176.117 -0.194 0.000 1.102 165 I CA 1.225 62.316 61.300 -0.348 0.000 1.385 165 I CB -0.870 36.857 38.000 -0.456 0.000 1.064 165 I HN 0.172 nan 8.210 nan 0.000 0.414 166 L N 0.398 121.516 121.223 -0.175 0.000 2.056 166 L HA -0.197 4.141 4.340 -0.004 0.000 0.207 166 L C 2.574 179.399 176.870 -0.075 0.000 1.078 166 L CA 2.010 56.786 54.840 -0.106 0.000 0.749 166 L CB -0.745 41.253 42.059 -0.102 0.000 0.901 166 L HN 0.386 nan 8.230 nan 0.000 0.433 167 T N -4.244 110.263 114.554 -0.078 0.000 3.051 167 T HA 0.148 4.495 4.350 -0.004 0.000 0.255 167 T C 1.498 176.168 174.700 -0.051 0.000 1.085 167 T CA 0.486 62.554 62.100 -0.054 0.000 1.109 167 T CB 0.334 69.176 68.868 -0.044 0.000 0.921 167 T HN 0.419 nan 8.240 nan 0.000 0.488 168 G N 1.440 110.200 108.800 -0.068 0.000 2.225 168 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.267 168 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.267 168 G C 0.013 174.889 174.900 -0.040 0.000 1.024 168 G CA 0.939 46.006 45.100 -0.056 0.000 0.784 168 G HN 0.757 nan 8.290 nan 0.000 0.507 169 K N -0.864 119.510 120.400 -0.043 0.000 2.092 169 K HA 0.386 4.704 4.320 -0.004 0.000 0.256 169 K C 0.964 177.552 176.600 -0.020 0.000 1.041 169 K CA -0.871 55.400 56.287 -0.027 0.000 1.070 169 K CB 0.325 32.811 32.500 -0.023 0.000 1.707 169 K HN 0.101 nan 8.250 nan 0.000 0.750 170 N N 0.280 118.973 118.700 -0.011 0.000 2.174 170 N HA -0.144 4.594 4.740 -0.004 0.000 0.229 170 N C 0.149 175.661 175.510 0.003 0.000 1.259 170 N CA 0.363 53.412 53.050 -0.002 0.000 0.859 170 N CB -0.053 38.434 38.487 0.000 0.000 1.086 170 N HN 0.476 nan 8.380 nan 0.000 0.446 171 C N 0.307 119.615 119.300 0.013 0.000 3.178 171 C HA 0.346 4.804 4.460 -0.004 0.000 0.099 171 C C 1.845 176.852 174.990 0.028 0.000 2.497 171 C CA -0.508 58.526 59.018 0.027 0.000 1.927 171 C CB -0.762 26.997 27.740 0.032 0.000 3.085 171 C HN 0.589 nan 8.230 nan 0.000 0.376 172 R N 1.508 122.026 120.500 0.029 0.000 2.357 172 R HA 0.096 4.434 4.340 -0.004 0.000 0.202 172 R C -0.799 175.511 176.300 0.016 0.000 1.047 172 R CA 0.521 56.636 56.100 0.025 0.000 1.034 172 R CB -1.014 29.300 30.300 0.023 0.000 0.875 172 R HN 0.547 nan 8.270 nan 0.000 0.473 173 D N 0.230 120.638 120.400 0.013 0.000 2.313 173 D HA -0.002 4.635 4.640 -0.004 0.000 0.239 173 D C 1.241 177.546 176.300 0.007 0.000 1.142 173 D CA -0.266 53.739 54.000 0.008 0.000 0.847 173 D CB 1.044 41.848 40.800 0.007 0.000 1.082 173 D HN -0.156 nan 8.370 nan 0.000 0.480 174 L N 3.281 124.506 121.223 0.004 0.000 2.103 174 L HA -0.244 4.094 4.340 -0.004 0.000 0.215 174 L C 1.481 178.354 176.870 0.004 0.000 1.080 174 L CA 2.056 56.898 54.840 0.003 0.000 0.764 174 L CB -0.164 41.893 42.059 -0.003 0.000 0.890 174 L HN 0.525 nan 8.230 nan 0.000 0.435 175 D N -1.514 118.888 120.400 0.003 0.000 2.085 175 D HA -0.169 4.469 4.640 -0.004 0.000 0.199 175 D C 1.866 178.170 176.300 0.006 0.000 0.981 175 D CA 1.377 55.379 54.000 0.004 0.000 0.834 175 D CB -0.434 40.367 40.800 0.003 0.000 0.992 175 D HN 0.259 nan 8.370 nan 0.000 0.457 176 S N 1.237 116.940 115.700 0.006 0.000 2.400 176 S HA -0.220 4.248 4.470 -0.004 0.000 0.234 176 S C 2.215 176.819 174.600 0.007 0.000 1.049 176 S CA 1.739 59.942 58.200 0.006 0.000 1.039 176 S CB -0.520 62.684 63.200 0.007 0.000 0.856 176 S HN 0.593 nan 8.310 nan 0.000 0.465 177 A N 1.344 124.170 122.820 0.009 0.000 1.855 177 A HA -0.004 4.313 4.320 -0.004 0.000 0.215 177 A C 2.086 179.679 177.584 0.015 0.000 1.191 177 A CA 1.267 53.311 52.037 0.012 0.000 0.613 177 A CB -0.710 18.300 19.000 0.016 0.000 0.829 177 A HN 0.485 nan 8.150 nan 0.000 0.442 178 I N -0.083 120.496 120.570 0.015 0.000 2.264 178 I HA -0.311 3.857 4.170 -0.004 0.000 0.248 178 I C 2.945 179.072 176.117 0.017 0.000 1.111 178 I CA 0.953 62.264 61.300 0.019 0.000 1.382 178 I CB -0.508 37.501 38.000 0.015 0.000 1.060 178 I HN 0.396 nan 8.210 nan 0.000 0.418 179 A N 1.197 124.024 122.820 0.011 0.000 1.829 179 A HA -0.250 4.068 4.320 -0.004 0.000 0.216 179 A C 2.623 180.212 177.584 0.007 0.000 1.207 179 A CA 2.302 54.344 52.037 0.008 0.000 0.622 179 A CB -1.293 17.709 19.000 0.005 0.000 0.846 179 A HN 0.410 nan 8.150 nan 0.000 0.447 180 A N -0.466 122.357 122.820 0.004 0.000 1.954 180 A HA -0.093 4.225 4.320 -0.004 0.000 0.222 180 A C 2.519 180.104 177.584 0.003 0.000 1.199 180 A CA 3.217 55.253 52.037 -0.001 0.000 0.657 180 A CB -1.272 17.725 19.000 -0.006 0.000 0.823 180 A HN 1.369 nan 8.150 nan 0.000 0.463 181 A N -0.856 121.972 122.820 0.013 0.000 1.858 181 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 181 A C 2.102 179.700 177.584 0.023 0.000 1.190 181 A CA 1.833 53.885 52.037 0.024 0.000 0.617 181 A CB -0.412 18.614 19.000 0.042 0.000 0.827 181 A HN 0.393 nan 8.150 nan 0.000 0.443 182 K N 0.833 121.246 120.400 0.022 0.000 2.044 182 K HA -0.158 4.160 4.320 -0.004 0.000 0.210 182 K C 2.242 178.849 176.600 0.010 0.000 1.049 182 K CA 1.783 58.082 56.287 0.020 0.000 0.927 182 K CB -0.974 31.537 32.500 0.017 0.000 0.713 182 K HN 0.685 nan 8.250 nan 0.000 0.443 183 S N 0.426 116.129 115.700 0.004 0.000 2.537 183 S HA -0.084 4.384 4.470 -0.004 0.000 0.240 183 S C 1.804 176.400 174.600 -0.007 0.000 0.981 183 S CA 0.688 58.887 58.200 -0.002 0.000 0.948 183 S CB -0.121 63.076 63.200 -0.005 0.000 0.759 183 S HN 0.076 nan 8.310 nan 0.000 0.531 184 L N 0.336 121.556 121.223 -0.005 0.000 2.408 184 L HA 0.472 4.809 4.340 -0.004 0.000 0.215 184 L C 0.912 177.772 176.870 -0.016 0.000 1.081 184 L CA 0.418 55.251 54.840 -0.012 0.000 0.840 184 L CB -0.418 41.633 42.059 -0.013 0.000 1.002 184 L HN 0.295 nan 8.230 nan 0.000 0.468 185 L N -1.092 120.128 121.223 -0.005 0.000 2.456 185 L HA 0.176 4.514 4.340 -0.004 0.000 0.266 185 L C 0.764 177.626 176.870 -0.014 0.000 1.258 185 L CA 0.652 55.487 54.840 -0.007 0.000 0.823 185 L CB 0.049 42.117 42.059 0.014 0.000 1.100 185 L HN 0.384 nan 8.230 nan 0.000 0.531 186 S N -2.238 113.451 115.700 -0.017 0.000 2.721 186 S HA 0.069 4.537 4.470 -0.004 0.000 0.283 186 S C 0.075 174.665 174.600 -0.017 0.000 1.220 186 S CA -0.649 57.540 58.200 -0.017 0.000 1.138 186 S CB 0.358 63.544 63.200 -0.023 0.000 1.284 186 S HN 0.546 nan 8.310 nan 0.000 0.459 187 D N 1.386 121.775 120.400 -0.018 0.000 2.117 187 D HA 0.016 4.654 4.640 -0.004 0.000 0.198 187 D C 1.702 177.988 176.300 -0.024 0.000 0.982 187 D CA 2.130 56.121 54.000 -0.015 0.000 0.828 187 D CB -0.422 40.370 40.800 -0.014 0.000 0.967 187 D HN 0.617 nan 8.370 nan 0.000 0.464 188 T N 1.063 115.595 114.554 -0.037 0.000 2.755 188 T HA 0.039 4.387 4.350 -0.004 0.000 0.251 188 T C 1.254 175.902 174.700 -0.088 0.000 1.044 188 T CA -0.193 61.876 62.100 -0.053 0.000 1.154 188 T CB -0.041 68.796 68.868 -0.052 0.000 0.866 188 T HN 0.043 nan 8.240 nan 0.000 0.416 189 L N 2.961 124.124 121.223 -0.100 0.000 2.562 189 L HA 0.040 4.378 4.340 -0.004 0.000 0.271 189 L C 1.141 177.930 176.870 -0.134 0.000 1.167 189 L CA 0.071 54.817 54.840 -0.158 0.000 0.917 189 L CB 0.507 42.494 42.059 -0.120 0.000 1.187 189 L HN 0.127 nan 8.230 nan 0.000 0.482 190 K N 5.340 125.615 120.400 -0.209 0.000 2.276 190 K HA 0.108 4.425 4.320 -0.004 0.000 0.198 190 K C 0.023 176.674 176.600 0.084 0.000 1.052 190 K CA 0.629 56.887 56.287 -0.048 0.000 0.984 190 K CB 0.511 33.034 32.500 0.039 0.000 0.836 190 K HN 0.665 nan 8.250 nan 0.000 0.490 191 W N -1.075 120.239 121.300 0.022 0.000 3.003 191 W HA 0.615 5.272 4.660 -0.004 0.000 0.362 191 W C -1.287 175.250 176.519 0.030 0.000 1.213 191 W CA -0.907 56.454 57.345 0.026 0.000 1.157 191 W CB 0.875 30.352 29.460 0.029 0.000 1.493 191 W HN -0.422 nan 8.180 nan 0.000 0.589 192 V N 1.546 121.783 119.914 0.538 0.000 2.697 192 V HA 0.221 4.339 4.120 -0.004 0.000 0.300 192 V C -0.791 175.525 176.094 0.370 0.000 1.115 192 V CA -0.754 61.776 62.300 0.384 0.000 0.912 192 V CB 1.757 33.680 31.823 0.167 0.000 1.024 192 V HN 0.415 nan 8.190 nan 0.000 0.431 193 V N 5.394 125.547 119.914 0.398 0.000 2.259 193 V HA 0.312 4.430 4.120 -0.004 0.000 0.267 193 V C 0.190 176.411 176.094 0.212 0.000 1.051 193 V CA -0.574 61.893 62.300 0.279 0.000 0.830 193 V CB 1.216 33.237 31.823 0.330 0.000 1.080 193 V HN 0.603 nan 8.190 nan 0.000 0.467 194 V N 5.057 125.054 119.914 0.139 0.000 2.555 194 V HA 0.368 4.486 4.120 -0.004 0.000 0.286 194 V C 0.829 176.964 176.094 0.069 0.000 1.044 194 V CA 0.212 62.568 62.300 0.094 0.000 1.026 194 V CB 1.353 33.215 31.823 0.064 0.000 0.981 194 V HN 0.988 nan 8.190 nan 0.000 0.480 195 T N 1.699 116.290 114.554 0.062 0.000 2.930 195 T HA 0.854 5.202 4.350 -0.004 0.000 0.290 195 T C -0.384 174.330 174.700 0.023 0.000 1.052 195 T CA -0.696 61.419 62.100 0.025 0.000 1.017 195 T CB 2.099 70.976 68.868 0.015 0.000 1.137 195 T HN 0.760 nan 8.240 nan 0.000 0.511 206 M N 0.551 120.150 119.600 -0.003 0.000 1.899 206 M HA 0.120 4.598 4.480 -0.004 0.000 0.358 206 M C -1.408 174.861 176.300 -0.052 0.000 0.844 206 M CA 0.852 56.153 55.300 0.002 0.000 1.164 206 M CB 1.125 33.721 32.600 -0.007 0.000 2.268 206 M HN 0.325 nan 8.290 nan 0.000 0.789 207 Q N 1.288 121.050 119.800 -0.063 0.000 2.275 207 Q HA 0.570 4.908 4.340 -0.004 0.000 0.258 207 Q C -1.299 174.655 176.000 -0.077 0.000 0.960 207 Q CA -0.212 55.540 55.803 -0.085 0.000 0.801 207 Q CB 2.947 31.653 28.738 -0.053 0.000 1.302 207 Q HN 0.021 nan 8.270 nan 0.000 0.433 208 V N 2.356 122.209 119.914 -0.102 0.000 2.483 208 V HA 0.491 4.608 4.120 -0.004 0.000 0.297 208 V C -0.174 175.894 176.094 -0.043 0.000 1.027 208 V CA -0.789 61.474 62.300 -0.062 0.000 0.855 208 V CB 2.114 33.900 31.823 -0.062 0.000 0.995 208 V HN 0.503 nan 8.190 nan 0.000 0.424 209 V N 5.494 125.405 119.914 -0.006 0.000 2.427 209 V HA 0.478 4.596 4.120 -0.004 0.000 0.286 209 V C -0.110 176.004 176.094 0.034 0.000 1.034 209 V CA -0.627 61.675 62.300 0.004 0.000 0.893 209 V CB 1.868 33.698 31.823 0.011 0.000 0.982 209 V HN 0.610 nan 8.190 nan 0.000 0.452 210 V N 5.480 125.408 119.914 0.022 0.000 2.347 210 V HA 0.390 4.508 4.120 -0.004 0.000 0.280 210 V C -0.104 176.022 176.094 0.053 0.000 1.021 210 V CA -0.554 61.769 62.300 0.039 0.000 0.847 210 V CB 1.572 33.392 31.823 -0.005 0.000 0.990 210 V HN 0.598 nan 8.190 nan 0.000 0.444 211 V N 4.838 124.810 119.914 0.097 0.000 2.293 211 V HA 0.330 4.448 4.120 -0.004 0.000 0.275 211 V C 0.561 176.736 176.094 0.135 0.000 1.021 211 V CA -0.158 62.198 62.300 0.094 0.000 0.815 211 V CB 1.418 33.292 31.823 0.084 0.000 1.025 211 V HN 0.978 nan 8.190 nan 0.000 0.448 212 T N 3.142 117.761 114.554 0.108 0.000 2.816 212 T HA 0.371 4.719 4.350 -0.004 0.000 0.282 212 T C 1.580 176.341 174.700 0.102 0.000 0.993 212 T CA 0.202 62.381 62.100 0.132 0.000 0.994 212 T CB 1.470 70.392 68.868 0.090 0.000 1.025 212 T HN 0.726 nan 8.240 nan 0.000 0.529 213 A N 0.242 123.123 122.820 0.102 0.000 2.131 213 A HA 0.004 4.322 4.320 -0.004 0.000 0.220 213 A C 0.664 178.277 177.584 0.048 0.000 1.158 213 A CA 1.208 53.286 52.037 0.067 0.000 0.665 213 A CB -0.271 18.766 19.000 0.062 0.000 0.795 213 A HN 0.739 nan 8.150 nan 0.000 0.460 214 D N -1.728 118.701 120.400 0.048 0.000 2.349 214 D HA 0.412 5.050 4.640 -0.004 0.000 0.224 214 D C -0.987 175.332 176.300 0.032 0.000 1.323 214 D CA 1.110 55.130 54.000 0.034 0.000 0.917 214 D CB 0.358 41.175 40.800 0.028 0.000 1.524 214 D HN 0.543 nan 8.370 nan 0.000 0.505 215 S N 0.341 116.059 115.700 0.029 0.000 2.686 215 S HA 0.217 4.684 4.470 -0.004 0.000 0.271 215 S C -2.268 172.346 174.600 0.024 0.000 0.709 215 S CA -0.885 57.328 58.200 0.022 0.000 1.213 215 S CB -0.020 63.192 63.200 0.020 0.000 1.505 215 S HN 0.350 nan 8.310 nan 0.000 0.485 216 V N 3.211 123.133 119.914 0.013 0.000 2.668 216 V HA 0.617 4.735 4.120 -0.004 0.000 0.304 216 V C -0.892 175.200 176.094 -0.003 0.000 1.071 216 V CA -0.780 61.526 62.300 0.011 0.000 0.894 216 V CB 1.954 33.783 31.823 0.010 0.000 1.008 216 V HN 0.859 nan 8.190 nan 0.000 0.425 217 N N 2.821 121.516 118.700 -0.008 0.000 2.284 217 N HA 0.626 5.364 4.740 -0.004 0.000 0.300 217 N C -1.179 174.309 175.510 -0.037 0.000 1.047 217 N CA -0.407 52.626 53.050 -0.028 0.000 0.821 217 N CB 2.917 41.384 38.487 -0.034 0.000 1.337 217 N HN 0.382 nan 8.380 nan 0.000 0.482 218 V N 3.316 123.195 119.914 -0.058 0.000 2.276 218 V HA 0.333 4.451 4.120 -0.004 0.000 0.268 218 V C 0.151 176.170 176.094 -0.124 0.000 1.032 218 V CA -0.644 61.612 62.300 -0.074 0.000 0.810 218 V CB 0.170 31.956 31.823 -0.061 0.000 1.060 218 V HN 0.514 nan 8.190 nan 0.000 0.446 219 I N 3.557 124.032 120.570 -0.157 0.000 2.720 219 I HA 0.498 4.666 4.170 -0.004 0.000 0.287 219 I C 0.620 176.521 176.117 -0.359 0.000 1.090 219 I CA 0.793 61.931 61.300 -0.270 0.000 1.384 219 I CB 1.471 39.316 38.000 -0.259 0.000 1.420 219 I HN 0.742 nan 8.210 nan 0.000 0.575 220 S N 3.971 119.374 115.700 -0.495 0.000 2.626 220 S HA 0.573 5.040 4.470 -0.004 0.000 0.275 220 S C -0.910 173.408 174.600 -0.470 0.000 1.175 220 S CA -1.000 56.914 58.200 -0.476 0.000 0.982 220 S CB 0.742 63.808 63.200 -0.224 0.000 1.093 220 S HN 0.629 nan 8.310 nan 0.000 0.472 221 H N 1.292 120.347 119.070 -0.025 0.000 3.160 221 H HA 0.720 5.274 4.556 -0.004 0.000 0.297 221 H C -0.694 174.625 175.328 -0.015 0.000 1.605 221 H CA -1.205 54.839 56.048 -0.006 0.000 1.418 221 H CB 1.168 30.937 29.762 0.011 0.000 1.846 221 H HN 0.603 nan 8.280 nan 0.000 0.754 222 S N 0.142 115.931 115.700 0.147 0.000 2.596 222 S HA 0.348 4.816 4.470 -0.004 0.000 0.318 222 S C -0.412 174.219 174.600 0.051 0.000 1.097 222 S CA -0.666 57.574 58.200 0.066 0.000 1.080 222 S CB 0.700 63.924 63.200 0.040 0.000 0.991 222 S HN 0.478 nan 8.310 nan 0.000 0.471 223 R N 3.084 123.604 120.500 0.034 0.000 2.457 223 R HA 0.608 4.946 4.340 -0.004 0.000 0.284 223 R C -0.119 176.182 176.300 0.002 0.000 1.024 223 R CA -0.476 55.631 56.100 0.012 0.000 1.025 223 R CB 0.786 31.088 30.300 0.004 0.000 1.063 223 R HN 0.510 nan 8.270 nan 0.000 0.493 224 V N 0.735 120.647 119.914 -0.004 0.000 3.295 224 V HA 0.486 4.604 4.120 -0.004 0.000 0.308 224 V C -0.329 175.758 176.094 -0.012 0.000 1.068 224 V CA -0.775 61.521 62.300 -0.005 0.000 1.062 224 V CB 1.037 32.858 31.823 -0.004 0.000 1.162 224 V HN 0.856 nan 8.190 nan 0.000 0.456 225 K N 0.790 121.182 120.400 -0.012 0.000 2.248 225 K HA 0.674 4.991 4.320 -0.004 0.000 0.281 225 K C -0.519 176.068 176.600 -0.022 0.000 1.054 225 K CA -0.042 56.234 56.287 -0.018 0.000 0.903 225 K CB 1.356 33.847 32.500 -0.015 0.000 1.077 225 K HN 0.959 nan 8.250 nan 0.000 0.474 226 T N 1.671 116.206 114.554 -0.032 0.000 3.033 226 T HA 0.089 4.437 4.350 -0.004 0.000 0.362 226 T C -1.279 173.385 174.700 -0.060 0.000 1.723 226 T CA -0.664 61.412 62.100 -0.039 0.000 1.110 226 T CB 1.213 70.062 68.868 -0.033 0.000 1.515 226 T HN 0.627 nan 8.240 nan 0.000 0.484 227 D N 2.314 122.670 120.400 -0.073 0.000 2.336 227 D HA 0.263 4.900 4.640 -0.004 0.000 0.228 227 D C 0.689 176.904 176.300 -0.141 0.000 1.120 227 D CA 0.076 54.008 54.000 -0.113 0.000 0.839 227 D CB -0.035 40.695 40.800 -0.118 0.000 0.932 227 D HN 0.451 nan 8.370 nan 0.000 0.509 228 L N 0.974 122.134 121.223 -0.105 0.000 2.513 228 L HA 0.062 4.400 4.340 -0.004 0.000 0.272 228 L C 0.712 177.507 176.870 -0.125 0.000 1.187 228 L CA 0.503 55.280 54.840 -0.105 0.000 0.895 228 L CB 0.346 42.366 42.059 -0.065 0.000 1.147 228 L HN -0.265 nan 8.230 nan 0.000 0.483 229 K N 1.684 121.992 120.400 -0.153 0.000 2.164 229 K HA 0.596 4.913 4.320 -0.004 0.000 0.258 229 K C 0.625 177.169 176.600 -0.093 0.000 0.951 229 K CA 0.232 56.425 56.287 -0.156 0.000 0.844 229 K CB 1.827 34.180 32.500 -0.245 0.000 1.099 229 K HN 0.759 nan 8.250 nan 0.000 0.435 230 G N 0.318 109.085 108.800 -0.056 0.000 2.705 230 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.193 230 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.193 230 G C 1.157 176.071 174.900 0.024 0.000 1.015 230 G CA 0.265 45.356 45.100 -0.014 0.000 0.743 230 G HN 0.646 nan 8.290 nan 0.000 0.476 231 T N -0.276 114.288 114.554 0.017 0.000 2.685 231 T HA -0.019 4.329 4.350 -0.004 0.000 0.268 231 T C 2.537 177.310 174.700 0.123 0.000 1.034 231 T CA 2.458 64.587 62.100 0.048 0.000 1.149 231 T CB -1.049 67.826 68.868 0.013 0.000 0.860 231 T HN 1.357 nan 8.240 nan 0.000 0.449 232 G N 1.432 110.304 108.800 0.120 0.000 2.442 232 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.219 232 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.219 232 G C 1.438 176.464 174.900 0.210 0.000 1.141 232 G CA 1.064 46.292 45.100 0.213 0.000 0.763 232 G HN 0.563 nan 8.290 nan 0.000 0.554 233 D N 0.029 120.505 120.400 0.128 0.000 2.194 233 D HA -0.008 4.630 4.640 -0.004 0.000 0.204 233 D C 2.450 178.799 176.300 0.082 0.000 0.964 233 D CA 0.071 54.129 54.000 0.095 0.000 0.846 233 D CB 0.021 40.864 40.800 0.072 0.000 0.962 233 D HN 0.247 nan 8.370 nan 0.000 0.490 234 L N 0.398 121.678 121.223 0.095 0.000 1.961 234 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 234 L C 2.439 179.382 176.870 0.120 0.000 1.072 234 L CA 1.210 56.102 54.840 0.085 0.000 0.749 234 L CB -0.376 41.730 42.059 0.080 0.000 0.889 234 L HN -0.057 nan 8.230 nan 0.000 0.432 235 F N 0.755 120.715 119.950 0.017 0.000 2.024 235 F HA -0.371 4.154 4.527 -0.004 0.000 0.296 235 F C 2.620 178.443 175.800 0.038 0.000 1.137 235 F CA 1.954 59.967 58.000 0.022 0.000 1.200 235 F CB -1.298 37.721 39.000 0.032 0.000 0.954 235 F HN 0.201 nan 8.300 nan 0.000 0.497 236 C N 1.031 120.097 119.300 -0.389 0.000 2.391 236 C HA -0.225 4.233 4.460 -0.004 0.000 0.276 236 C C 3.191 178.046 174.990 -0.225 0.000 1.217 236 C CA 1.583 60.324 59.018 -0.462 0.000 1.766 236 C CB -2.046 25.602 27.740 -0.152 0.000 2.046 236 C HN 0.748 nan 8.230 nan 0.000 0.475 237 A N -0.585 122.181 122.820 -0.090 0.000 1.865 237 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 237 A C 2.041 179.596 177.584 -0.049 0.000 1.191 237 A CA 2.180 54.194 52.037 -0.038 0.000 0.623 237 A CB -0.791 18.208 19.000 -0.001 0.000 0.826 237 A HN 0.555 nan 8.150 nan 0.000 0.444 238 Q N -0.990 118.785 119.800 -0.042 0.000 2.291 238 Q HA -0.078 4.260 4.340 -0.004 0.000 0.206 238 Q C 1.714 177.678 176.000 -0.060 0.000 0.976 238 Q CA 1.207 56.994 55.803 -0.027 0.000 0.875 238 Q CB -0.418 28.330 28.738 0.017 0.000 0.927 238 Q HN 0.564 nan 8.270 nan 0.000 0.450 239 L N -0.658 120.476 121.223 -0.148 0.000 2.049 239 L HA 0.002 4.340 4.340 -0.004 0.000 0.203 239 L C 1.929 178.743 176.870 -0.093 0.000 1.074 239 L CA 1.304 56.038 54.840 -0.176 0.000 0.749 239 L CB -0.709 41.114 42.059 -0.392 0.000 0.907 239 L HN 0.340 nan 8.230 nan 0.000 0.439 240 I N -0.955 119.579 120.570 -0.060 0.000 2.567 240 I HA -0.206 3.961 4.170 -0.004 0.000 0.257 240 I C 2.222 178.340 176.117 0.002 0.000 1.184 240 I CA 1.336 62.639 61.300 0.004 0.000 1.451 240 I CB -0.361 37.654 38.000 0.025 0.000 1.089 240 I HN 0.266 nan 8.210 nan 0.000 0.441 241 S N 0.448 116.139 115.700 -0.015 0.000 2.345 241 S HA -0.053 4.415 4.470 -0.004 0.000 0.220 241 S C 2.071 176.665 174.600 -0.010 0.000 1.031 241 S CA 1.167 59.361 58.200 -0.010 0.000 0.996 241 S CB -1.211 61.980 63.200 -0.015 0.000 0.882 241 S HN 0.619 nan 8.310 nan 0.000 0.445 242 G N 1.555 110.343 108.800 -0.020 0.000 2.432 242 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.219 242 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.219 242 G C 1.341 176.231 174.900 -0.016 0.000 1.135 242 G CA 0.507 45.595 45.100 -0.020 0.000 0.767 242 G HN 0.408 nan 8.290 nan 0.000 0.550 243 L N -0.266 120.948 121.223 -0.016 0.000 2.109 243 L HA 0.145 4.483 4.340 -0.004 0.000 0.207 243 L C 2.258 179.143 176.870 0.025 0.000 1.086 243 L CA 0.439 55.280 54.840 0.001 0.000 0.760 243 L CB -0.207 41.864 42.059 0.020 0.000 0.910 243 L HN 0.118 nan 8.230 nan 0.000 0.437 244 L N -0.032 121.207 121.223 0.027 0.000 2.660 244 L HA 0.013 4.351 4.340 -0.004 0.000 0.238 244 L C 1.416 178.297 176.870 0.019 0.000 1.161 244 L CA 0.366 55.225 54.840 0.032 0.000 0.937 244 L CB -0.140 41.940 42.059 0.035 0.000 1.122 244 L HN 0.197 nan 8.230 nan 0.000 0.435 245 K N -0.492 119.915 120.400 0.011 0.000 2.477 245 K HA 0.269 4.587 4.320 -0.004 0.000 0.208 245 K C 0.934 177.537 176.600 0.004 0.000 1.117 245 K CA 0.615 56.905 56.287 0.005 0.000 1.039 245 K CB 1.706 34.205 32.500 -0.002 0.000 0.937 245 K HN 0.190 nan 8.250 nan 0.000 0.570 246 G N 2.394 111.197 108.800 0.007 0.000 2.134 246 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.209 246 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.209 246 G C -0.228 174.671 174.900 -0.000 0.000 0.993 246 G CA -0.279 44.824 45.100 0.006 0.000 0.669 246 G HN -0.009 nan 8.290 nan 0.000 0.519 247 K N 0.590 120.986 120.400 -0.007 0.000 2.118 247 K HA 0.746 5.063 4.320 -0.004 0.000 0.267 247 K C 0.817 177.404 176.600 -0.023 0.000 0.991 247 K CA 0.187 56.465 56.287 -0.014 0.000 0.916 247 K CB 1.620 34.109 32.500 -0.018 0.000 1.041 247 K HN 0.620 nan 8.250 nan 0.000 0.455 248 A N 2.817 125.624 122.820 -0.022 0.000 2.346 248 A HA 0.110 4.428 4.320 -0.004 0.000 0.252 248 A C 1.561 179.100 177.584 -0.075 0.000 1.089 248 A CA -0.353 51.664 52.037 -0.035 0.000 0.797 248 A CB 0.100 19.088 19.000 -0.021 0.000 1.047 248 A HN 0.841 nan 8.150 nan 0.000 0.494 249 L N 0.543 121.693 121.223 -0.122 0.000 1.929 249 L HA -0.226 4.112 4.340 -0.004 0.000 0.229 249 L C 2.673 179.443 176.870 -0.168 0.000 1.086 249 L CA 2.607 57.302 54.840 -0.241 0.000 0.798 249 L CB -0.798 41.074 42.059 -0.313 0.000 0.898 249 L HN 0.948 nan 8.230 nan 0.000 0.436 250 T N -0.757 113.730 114.554 -0.113 0.000 2.620 250 T HA -0.312 4.036 4.350 -0.004 0.000 0.267 250 T C 1.404 176.107 174.700 0.006 0.000 1.044 250 T CA 1.955 64.024 62.100 -0.052 0.000 1.161 250 T CB -0.532 68.313 68.868 -0.037 0.000 0.862 250 T HN 0.487 nan 8.240 nan 0.000 0.438 251 D N 1.088 121.493 120.400 0.007 0.000 2.106 251 D HA -0.123 4.514 4.640 -0.004 0.000 0.191 251 D C 2.271 178.598 176.300 0.046 0.000 0.997 251 D CA 1.655 55.684 54.000 0.048 0.000 0.834 251 D CB -0.550 40.263 40.800 0.022 0.000 0.956 251 D HN 0.366 nan 8.370 nan 0.000 0.448 252 A N 0.013 122.827 122.820 -0.010 0.000 1.873 252 A HA -0.200 4.117 4.320 -0.004 0.000 0.218 252 A C 2.679 180.275 177.584 0.019 0.000 1.193 252 A CA 2.264 54.287 52.037 -0.023 0.000 0.629 252 A CB -1.176 17.776 19.000 -0.081 0.000 0.826 252 A HN 0.232 nan 8.150 nan 0.000 0.447 253 V N -0.201 119.727 119.914 0.024 0.000 2.252 253 V HA -0.366 3.752 4.120 -0.004 0.000 0.249 253 V C 2.469 178.711 176.094 0.245 0.000 1.056 253 V CA 2.493 64.880 62.300 0.145 0.000 1.022 253 V CB -1.065 30.823 31.823 0.108 0.000 0.641 253 V HN 0.840 nan 8.190 nan 0.000 0.445 254 H N -0.367 118.754 119.070 0.086 0.000 2.460 254 H HA -0.178 4.376 4.556 -0.004 0.000 0.297 254 H C 2.593 177.972 175.328 0.085 0.000 1.103 254 H CA 1.636 57.753 56.048 0.114 0.000 1.292 254 H CB 0.247 30.054 29.762 0.076 0.000 1.376 254 H HN 0.373 nan 8.280 nan 0.000 0.531 255 R N -0.124 120.389 120.500 0.022 0.000 2.057 255 R HA 0.050 4.388 4.340 -0.004 0.000 0.224 255 R C 2.675 178.975 176.300 -0.000 0.000 1.136 255 R CA 0.733 56.787 56.100 -0.077 0.000 0.968 255 R CB -0.209 30.056 30.300 -0.058 0.000 0.863 255 R HN 0.209 nan 8.270 nan 0.000 0.433 256 A N 0.968 123.838 122.820 0.084 0.000 2.032 256 A HA -0.120 4.198 4.320 -0.004 0.000 0.221 256 A C 2.233 179.965 177.584 0.247 0.000 1.165 256 A CA 1.903 54.032 52.037 0.153 0.000 0.645 256 A CB -0.956 18.133 19.000 0.148 0.000 0.807 256 A HN 0.496 nan 8.150 nan 0.000 0.453 257 G N -0.587 108.337 108.800 0.206 0.000 2.396 257 G HA2 -0.016 3.941 3.960 -0.004 0.000 0.214 257 G HA3 -0.016 3.941 3.960 -0.004 0.000 0.214 257 G C 1.522 176.312 174.900 -0.184 0.000 1.166 257 G CA 0.720 45.831 45.100 0.018 0.000 0.793 257 G HN 0.408 nan 8.290 nan 0.000 0.533 258 L N -0.096 121.008 121.223 -0.199 0.000 2.046 258 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 258 L C 3.040 179.822 176.870 -0.147 0.000 1.077 258 L CA 0.781 55.472 54.840 -0.248 0.000 0.747 258 L CB -0.331 41.578 42.059 -0.249 0.000 0.896 258 L HN 0.105 nan 8.230 nan 0.000 0.432 259 R N 0.233 120.681 120.500 -0.086 0.000 2.096 259 R HA -0.161 4.177 4.340 -0.004 0.000 0.240 259 R C 2.090 178.372 176.300 -0.029 0.000 1.139 259 R CA 1.718 57.791 56.100 -0.046 0.000 0.952 259 R CB -0.599 29.693 30.300 -0.013 0.000 0.854 259 R HN 0.233 nan 8.270 nan 0.000 0.436 260 V N 1.418 121.323 119.914 -0.014 0.000 2.626 260 V HA -0.210 3.908 4.120 -0.004 0.000 0.252 260 V C 2.374 178.446 176.094 -0.036 0.000 1.067 260 V CA 1.291 63.589 62.300 -0.003 0.000 1.081 260 V CB -0.376 31.465 31.823 0.029 0.000 0.686 260 V HN 0.237 nan 8.190 nan 0.000 0.468 261 L N -0.237 120.937 121.223 -0.081 0.000 2.109 261 L HA -0.110 4.228 4.340 -0.004 0.000 0.207 261 L C 2.442 179.288 176.870 -0.041 0.000 1.086 261 L CA 1.596 56.390 54.840 -0.077 0.000 0.760 261 L CB -0.533 41.448 42.059 -0.129 0.000 0.910 261 L HN 0.379 nan 8.230 nan 0.000 0.437 262 E N 0.674 120.847 120.200 -0.044 0.000 1.997 262 E HA -0.225 4.122 4.350 -0.004 0.000 0.201 262 E C 2.229 178.839 176.600 0.017 0.000 1.011 262 E CA 2.012 58.398 56.400 -0.023 0.000 0.847 262 E CB -0.129 29.546 29.700 -0.042 0.000 0.787 262 E HN 0.088 nan 8.360 nan 0.000 0.472 263 V N 1.012 120.939 119.914 0.020 0.000 2.280 263 V HA -0.405 3.713 4.120 -0.004 0.000 0.258 263 V C 2.570 178.700 176.094 0.060 0.000 1.081 263 V CA 2.582 64.915 62.300 0.055 0.000 1.070 263 V CB -0.545 31.297 31.823 0.031 0.000 0.666 263 V HN 0.454 nan 8.190 nan 0.000 0.450 264 M N -1.537 118.079 119.600 0.027 0.000 2.159 264 M HA -0.180 4.298 4.480 -0.004 0.000 0.263 264 M C 2.362 178.684 176.300 0.036 0.000 1.063 264 M CA 1.830 57.140 55.300 0.017 0.000 1.110 264 M CB -0.388 32.210 32.600 -0.003 0.000 1.374 264 M HN 0.269 nan 8.290 nan 0.000 0.411 265 R N -0.777 119.754 120.500 0.051 0.000 2.082 265 R HA -0.200 4.137 4.340 -0.004 0.000 0.234 265 R C 2.190 178.569 176.300 0.132 0.000 1.136 265 R CA 2.027 58.169 56.100 0.070 0.000 0.935 265 R CB -0.904 29.432 30.300 0.060 0.000 0.842 265 R HN 0.435 nan 8.270 nan 0.000 0.430 266 Y N 1.785 122.078 120.300 -0.012 0.000 2.241 266 Y HA -0.285 4.263 4.550 -0.003 0.000 0.286 266 Y C 2.396 178.298 175.900 0.004 0.000 1.166 266 Y CA 1.546 59.638 58.100 -0.014 0.000 1.203 266 Y CB 0.069 38.491 38.460 -0.063 0.000 0.977 266 Y HN 0.247 nan 8.280 nan 0.000 0.529 267 T N -3.033 111.499 114.554 -0.037 0.000 3.054 267 T HA -0.049 4.299 4.350 -0.004 0.000 0.259 267 T C 1.372 176.068 174.700 -0.007 0.000 1.092 267 T CA 0.828 62.870 62.100 -0.097 0.000 1.121 267 T CB -0.088 68.734 68.868 -0.076 0.000 0.912 267 T HN 0.437 nan 8.240 nan 0.000 0.489 268 Q N 0.791 120.605 119.800 0.022 0.000 2.096 268 Q HA 0.013 4.351 4.340 -0.004 0.000 0.197 268 Q C 3.009 179.035 176.000 0.043 0.000 0.964 268 Q CA 1.535 57.354 55.803 0.027 0.000 0.838 268 Q CB -0.554 28.200 28.738 0.028 0.000 0.906 268 Q HN 0.796 nan 8.270 nan 0.000 0.444 269 Q N 0.578 120.425 119.800 0.077 0.000 2.124 269 Q HA -0.200 4.137 4.340 -0.004 0.000 0.202 269 Q C 1.502 177.553 176.000 0.086 0.000 0.977 269 Q CA 2.033 57.898 55.803 0.102 0.000 0.850 269 Q CB -0.894 27.958 28.738 0.191 0.000 0.901 269 Q HN 0.494 nan 8.270 nan 0.000 0.429 270 H N -0.585 118.426 119.070 -0.099 0.000 2.555 270 H HA 0.272 4.826 4.556 -0.004 0.000 0.269 270 H C -0.110 175.163 175.328 -0.091 0.000 0.988 270 H CA 0.687 56.641 56.048 -0.156 0.000 1.178 270 H CB 0.219 29.773 29.762 -0.348 0.000 1.373 270 H HN 0.764 nan 8.280 nan 0.000 0.588 271 E N 0.200 120.406 120.200 0.011 0.000 2.414 271 E HA -0.191 4.157 4.350 -0.004 0.000 0.173 271 E C -1.130 175.474 176.600 0.007 0.000 1.551 271 E CA 0.721 57.118 56.400 -0.005 0.000 0.661 271 E CB -1.144 28.536 29.700 -0.033 0.000 1.108 271 E HN 0.265 nan 8.360 nan 0.000 0.365 272 S N 1.940 117.654 115.700 0.023 0.000 2.626 272 S HA 0.201 4.669 4.470 -0.004 0.000 0.275 272 S C -0.616 174.004 174.600 0.033 0.000 1.175 272 S CA -0.780 57.441 58.200 0.035 0.000 0.982 272 S CB 0.838 64.061 63.200 0.039 0.000 1.093 272 S HN 0.226 nan 8.310 nan 0.000 0.472 273 D N 3.139 123.576 120.400 0.062 0.000 2.490 273 D HA 0.196 4.833 4.640 -0.004 0.000 0.255 273 D C 0.016 176.352 176.300 0.061 0.000 1.248 273 D CA 0.470 54.509 54.000 0.064 0.000 0.887 273 D CB 0.019 40.888 40.800 0.114 0.000 0.978 273 D HN 0.390 nan 8.370 nan 0.000 0.491 274 E N 0.149 120.361 120.200 0.020 0.000 2.335 274 E HA 0.267 4.614 4.350 -0.004 0.000 0.280 274 E C -0.047 176.522 176.600 -0.051 0.000 0.918 274 E CA -0.704 55.683 56.400 -0.022 0.000 0.765 274 E CB 2.254 31.917 29.700 -0.062 0.000 1.218 274 E HN 0.035 nan 8.360 nan 0.000 0.425 275 L N 2.508 123.696 121.223 -0.057 0.000 2.506 275 L HA 0.179 4.517 4.340 -0.004 0.000 0.281 275 L C 0.366 177.189 176.870 -0.078 0.000 1.228 275 L CA 0.602 55.408 54.840 -0.056 0.000 0.850 275 L CB 0.101 42.138 42.059 -0.037 0.000 1.110 275 L HN 0.404 nan 8.230 nan 0.000 0.496 276 I N 3.622 124.138 120.570 -0.089 0.000 2.503 276 I HA 0.165 4.333 4.170 -0.004 0.000 0.282 276 I C -0.466 175.640 176.117 -0.018 0.000 1.059 276 I CA -0.534 60.692 61.300 -0.122 0.000 1.081 276 I CB 1.685 39.485 38.000 -0.332 0.000 1.210 276 I HN 0.361 nan 8.210 nan 0.000 0.450 277 L N 8.105 129.330 121.223 0.003 0.000 2.638 277 L HA 0.138 4.476 4.340 -0.004 0.000 0.273 277 L C -1.409 175.512 176.870 0.084 0.000 1.147 277 L CA -0.506 54.357 54.840 0.038 0.000 0.941 277 L CB -0.211 41.855 42.059 0.011 0.000 1.251 277 L HN 0.372 nan 8.230 nan 0.000 0.479 278 P HA 0.319 nan 4.420 nan 0.000 0.302 278 P C -2.439 174.848 177.300 -0.022 0.000 1.301 278 P CA -0.978 62.153 63.100 0.051 0.000 0.745 278 P CB -0.476 31.125 31.700 -0.165 0.000 1.331 279 P HA 0.021 nan 4.420 nan 0.000 0.310 279 P C -0.846 176.426 177.300 -0.048 0.000 1.309 279 P CA -0.393 62.675 63.100 -0.054 0.000 0.753 279 P CB -0.015 31.643 31.700 -0.070 0.000 1.491 280 L N 0.000 121.197 121.223 -0.043 0.000 2.949 280 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 280 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 280 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502