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 3fs2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTANSTVKV GNVTFSNSAP LALIAGPCQM ETRDHAFEMA GRLKEMTDKL DATA SEQUENCE GIGLVYKSSF XXXXXXXXXX XXXXXLEKAL EVFSDLKKEY GFPVLTDIHT DATA SEQUENCE EEQCAAVAPV VDVLQIPAFL CRQTDLLIAA ARTGRVVNVK KGQFLAPWDM DATA SEQUENCE KNVLAKITES GNPNVLATER GVSFGYNTLV SDMRALPIMA GLGAPVIFDA DATA SEQUENCE THSVQQPGXX XXXXXXQREF VETLARAAVA VGVAGFFIET HEDPDNAXXX DATA SEQUENCE XXNMVPIDKM PALLEKLMAF DRIAKAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 3.377 123.290 119.914 -0.001 0.000 2.614 2 V HA 0.679 4.798 4.120 -0.001 0.000 0.291 2 V C -0.464 175.628 176.094 -0.003 0.000 1.049 2 V CA 0.956 63.255 62.300 -0.002 0.000 1.038 2 V CB 1.081 32.902 31.823 -0.003 0.000 0.980 2 V HN 0.881 nan 8.190 nan 0.000 0.481 3 T N 4.221 118.774 114.554 -0.002 0.000 2.916 3 T HA 0.821 5.170 4.350 -0.001 0.000 0.292 3 T C -0.088 174.610 174.700 -0.003 0.000 1.055 3 T CA -0.285 61.813 62.100 -0.002 0.000 1.009 3 T CB 1.586 70.454 68.868 0.000 0.000 1.118 3 T HN 1.476 nan 8.240 nan 0.000 0.497 4 A N 2.230 125.047 122.820 -0.005 0.000 2.462 4 A HA 0.406 4.725 4.320 -0.001 0.000 0.243 4 A C 0.451 178.035 177.584 -0.001 0.000 1.076 4 A CA -0.516 51.516 52.037 -0.008 0.000 0.773 4 A CB -0.427 18.565 19.000 -0.013 0.000 1.010 4 A HN 0.771 nan 8.150 nan 0.000 0.493 5 N N 1.181 119.881 118.700 0.001 0.000 2.470 5 N HA 0.115 4.854 4.740 -0.001 0.000 0.268 5 N C 1.408 176.927 175.510 0.015 0.000 1.136 5 N CA 0.688 53.744 53.050 0.010 0.000 0.961 5 N CB 1.392 39.889 38.487 0.016 0.000 1.067 5 N HN 0.729 nan 8.380 nan 0.000 0.468 6 S N 0.300 116.011 115.700 0.019 0.000 2.461 6 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 6 S C 0.711 175.336 174.600 0.041 0.000 1.005 6 S CA 0.541 58.756 58.200 0.024 0.000 0.942 6 S CB 0.092 63.304 63.200 0.021 0.000 0.776 6 S HN 0.418 nan 8.310 nan 0.000 0.514 7 T N 2.226 116.806 114.554 0.043 0.000 2.786 7 T HA 0.618 4.968 4.350 -0.001 0.000 0.283 7 T C -1.043 173.700 174.700 0.071 0.000 0.992 7 T CA -0.490 61.647 62.100 0.062 0.000 0.954 7 T CB 1.760 70.656 68.868 0.047 0.000 0.934 7 T HN 0.045 nan 8.240 nan 0.000 0.440 8 V N 5.406 125.390 119.914 0.115 0.000 2.378 8 V HA 0.422 4.541 4.120 -0.001 0.000 0.288 8 V C -0.220 175.978 176.094 0.174 0.000 1.016 8 V CA -0.976 61.398 62.300 0.124 0.000 0.840 8 V CB 1.510 33.397 31.823 0.107 0.000 0.994 8 V HN 0.646 nan 8.190 nan 0.000 0.431 9 K N 4.151 124.620 120.400 0.115 0.000 2.211 9 K HA 0.630 4.949 4.320 -0.001 0.000 0.275 9 K C -0.900 175.770 176.600 0.117 0.000 1.024 9 K CA -0.467 55.882 56.287 0.102 0.000 0.887 9 K CB 2.160 34.696 32.500 0.059 0.000 1.084 9 K HN 0.429 nan 8.250 nan 0.000 0.463 10 V N 1.597 121.596 119.914 0.142 0.000 2.380 10 V HA 0.391 4.510 4.120 -0.001 0.000 0.286 10 V C 0.959 177.115 176.094 0.104 0.000 1.015 10 V CA -0.400 61.983 62.300 0.137 0.000 0.834 10 V CB 0.555 32.506 31.823 0.214 0.000 1.009 10 V HN 1.052 nan 8.190 nan 0.000 0.428 11 G N 5.608 114.455 108.800 0.079 0.000 2.622 11 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.307 11 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.307 11 G C 0.606 175.540 174.900 0.056 0.000 1.226 11 G CA 0.948 46.090 45.100 0.070 0.000 0.997 11 G HN 1.213 nan 8.290 nan 0.000 0.551 12 N N 0.412 119.147 118.700 0.058 0.000 2.314 12 N HA 0.309 5.049 4.740 -0.001 0.000 0.200 12 N C 0.250 175.763 175.510 0.006 0.000 1.135 12 N CA 0.820 53.891 53.050 0.035 0.000 0.835 12 N CB 0.420 38.932 38.487 0.042 0.000 0.989 12 N HN 0.662 nan 8.380 nan 0.000 0.478 13 V N 0.329 120.240 119.914 -0.005 0.000 2.483 13 V HA 0.432 4.552 4.120 -0.001 0.000 0.295 13 V C -0.021 175.997 176.094 -0.127 0.000 1.035 13 V CA -0.598 61.635 62.300 -0.112 0.000 0.896 13 V CB 1.663 33.395 31.823 -0.152 0.000 0.986 13 V HN 0.128 nan 8.190 nan 0.000 0.447 14 T N 4.984 119.410 114.554 -0.214 0.000 2.792 14 T HA 0.631 4.981 4.350 -0.001 0.000 0.280 14 T C -0.817 173.716 174.700 -0.279 0.000 0.990 14 T CA -0.057 61.965 62.100 -0.131 0.000 0.960 14 T CB 0.554 69.383 68.868 -0.064 0.000 0.939 14 T HN 0.305 nan 8.240 nan 0.000 0.439 15 F N 2.077 122.039 119.950 0.020 0.000 2.444 15 F HA 0.667 5.193 4.527 -0.001 0.000 0.342 15 F C 0.721 176.529 175.800 0.012 0.000 1.121 15 F CA -0.492 57.519 58.000 0.017 0.000 0.997 15 F CB 1.851 40.858 39.000 0.012 0.000 1.130 15 F HN 0.473 nan 8.300 nan 0.000 0.454 16 S N 2.056 117.857 115.700 0.167 0.000 2.537 16 S HA 0.289 4.758 4.470 -0.001 0.000 0.271 16 S C 0.106 174.756 174.600 0.082 0.000 1.148 16 S CA -0.874 57.389 58.200 0.105 0.000 0.868 16 S CB 0.955 64.194 63.200 0.065 0.000 1.115 16 S HN 0.568 nan 8.310 nan 0.000 0.461 17 N N 1.828 120.564 118.700 0.059 0.000 2.520 17 N HA 0.015 4.754 4.740 -0.001 0.000 0.185 17 N C 0.921 176.453 175.510 0.037 0.000 1.068 17 N CA 0.760 53.835 53.050 0.043 0.000 0.911 17 N CB -0.024 38.479 38.487 0.026 0.000 0.961 17 N HN 0.432 nan 8.380 nan 0.000 0.446 18 S N -0.485 115.237 115.700 0.036 0.000 2.524 18 S HA 0.313 4.783 4.470 -0.001 0.000 0.215 18 S C 0.780 175.398 174.600 0.029 0.000 0.986 18 S CA -0.432 57.786 58.200 0.030 0.000 0.911 18 S CB 0.568 63.783 63.200 0.025 0.000 0.805 18 S HN 0.389 nan 8.310 nan 0.000 0.501 19 A N 2.357 125.197 122.820 0.033 0.000 2.269 19 A HA 0.723 5.042 4.320 -0.001 0.000 0.319 19 A C -2.798 174.801 177.584 0.026 0.000 1.110 19 A CA -1.971 50.079 52.037 0.022 0.000 0.847 19 A CB -0.087 18.919 19.000 0.011 0.000 1.161 19 A HN 0.045 nan 8.150 nan 0.000 0.497 20 P HA 0.082 nan 4.420 nan 0.000 0.266 20 P C 0.128 177.444 177.300 0.027 0.000 1.195 20 P CA -0.047 63.068 63.100 0.025 0.000 0.768 20 P CB 0.228 31.934 31.700 0.010 0.000 0.838 21 L N 1.760 123.027 121.223 0.073 0.000 2.628 21 L HA 0.158 4.498 4.340 -0.001 0.000 0.292 21 L C -0.088 176.815 176.870 0.054 0.000 1.250 21 L CA 0.125 55.037 54.840 0.119 0.000 0.892 21 L CB -0.052 42.137 42.059 0.217 0.000 1.138 21 L HN 0.402 nan 8.230 nan 0.000 0.502 22 A N 5.617 128.452 122.820 0.025 0.000 2.350 22 A HA 0.739 5.058 4.320 -0.001 0.000 0.318 22 A C -1.178 176.484 177.584 0.129 0.000 1.132 22 A CA -0.766 51.224 52.037 -0.077 0.000 0.811 22 A CB 1.562 20.219 19.000 -0.571 0.000 1.313 22 A HN 0.719 nan 8.150 nan 0.000 0.454 23 L N 1.011 122.292 121.223 0.097 0.000 2.333 23 L HA 0.669 5.008 4.340 -0.001 0.000 0.280 23 L C -1.124 175.828 176.870 0.137 0.000 1.004 23 L CA -0.206 54.724 54.840 0.150 0.000 0.820 23 L CB 1.129 43.230 42.059 0.070 0.000 1.247 23 L HN 0.555 nan 8.230 nan 0.000 0.416 24 I N 5.401 126.057 120.570 0.143 0.000 2.330 24 I HA 0.767 4.936 4.170 -0.001 0.000 0.289 24 I C -0.136 175.837 176.117 -0.239 0.000 1.001 24 I CA -0.301 60.997 61.300 -0.003 0.000 1.193 24 I CB 1.368 39.414 38.000 0.077 0.000 1.345 24 I HN 0.795 nan 8.210 nan 0.000 0.461 25 A N 4.526 127.169 122.820 -0.296 0.000 2.606 25 A HA 0.995 5.314 4.320 -0.001 0.000 0.293 25 A C -0.473 176.870 177.584 -0.403 0.000 1.082 25 A CA -0.186 51.653 52.037 -0.329 0.000 0.685 25 A CB 1.930 20.831 19.000 -0.165 0.000 1.284 25 A HN 0.946 nan 8.150 nan 0.000 0.408 26 G N -0.124 108.456 108.800 -0.366 0.000 2.341 26 G HA2 0.525 4.485 3.960 -0.001 0.000 0.293 26 G HA3 0.525 4.485 3.960 -0.001 0.000 0.293 26 G C -3.573 171.201 174.900 -0.210 0.000 1.298 26 G CA -0.073 44.777 45.100 -0.416 0.000 0.868 26 G HN 0.749 nan 8.290 nan 0.000 0.540 27 P HA 0.284 nan 4.420 nan 0.000 0.276 27 P C 1.246 178.563 177.300 0.029 0.000 1.252 27 P CA 0.003 63.153 63.100 0.084 0.000 0.802 27 P CB 1.667 33.549 31.700 0.304 0.000 1.035 28 C N 0.750 120.087 119.300 0.063 0.000 2.442 28 C HA -0.036 4.423 4.460 -0.001 0.000 0.279 28 C C 1.473 176.516 174.990 0.090 0.000 1.237 28 C CA 2.212 61.276 59.018 0.077 0.000 1.722 28 C CB -1.657 26.125 27.740 0.070 0.000 2.056 28 C HN 0.741 nan 8.230 nan 0.000 0.469 29 Q N 0.006 119.856 119.800 0.084 0.000 2.337 29 Q HA 0.670 5.010 4.340 -0.001 0.000 0.266 29 Q C -0.395 175.670 176.000 0.109 0.000 1.023 29 Q CA -0.333 55.521 55.803 0.084 0.000 0.829 29 Q CB 0.794 29.564 28.738 0.053 0.000 1.306 29 Q HN 0.699 nan 8.270 nan 0.000 0.449 30 M N 1.873 121.527 119.600 0.090 0.000 2.246 30 M HA 0.120 4.600 4.480 -0.001 0.000 0.350 30 M C 0.150 176.507 176.300 0.096 0.000 1.406 30 M CA 0.672 56.031 55.300 0.097 0.000 1.089 30 M CB 0.506 33.100 32.600 -0.009 0.000 1.782 30 M HN 0.971 nan 8.290 nan 0.000 0.457 31 E N 1.717 122.010 120.200 0.154 0.000 2.118 31 E HA 0.142 4.491 4.350 -0.001 0.000 0.203 31 E C 0.078 176.726 176.600 0.081 0.000 0.958 31 E CA 0.698 57.139 56.400 0.067 0.000 0.957 31 E CB 0.430 30.085 29.700 -0.074 0.000 1.205 31 E HN 0.813 nan 8.360 nan 0.000 0.494 32 T N -2.082 112.554 114.554 0.137 0.000 2.916 32 T HA 0.380 4.729 4.350 -0.001 0.000 0.292 32 T C 0.520 175.316 174.700 0.162 0.000 1.064 32 T CA -0.812 61.360 62.100 0.121 0.000 1.011 32 T CB 2.477 71.411 68.868 0.109 0.000 1.152 32 T HN 0.046 nan 8.240 nan 0.000 0.510 33 R N 0.236 120.818 120.500 0.135 0.000 2.083 33 R HA -0.144 4.195 4.340 -0.001 0.000 0.237 33 R C 1.328 177.781 176.300 0.255 0.000 1.137 33 R CA 2.232 58.444 56.100 0.186 0.000 0.951 33 R CB -0.516 29.870 30.300 0.143 0.000 0.851 33 R HN 0.717 nan 8.270 nan 0.000 0.434 34 D N -0.852 119.652 120.400 0.174 0.000 2.144 34 D HA -0.202 4.438 4.640 -0.001 0.000 0.199 34 D C 1.755 178.178 176.300 0.205 0.000 0.984 34 D CA 1.150 55.247 54.000 0.160 0.000 0.834 34 D CB -0.471 40.386 40.800 0.095 0.000 0.955 34 D HN 0.447 nan 8.370 nan 0.000 0.465 35 H N 0.707 119.845 119.070 0.114 0.000 2.353 35 H HA -0.040 4.515 4.556 -0.001 0.000 0.300 35 H C 1.889 177.290 175.328 0.121 0.000 1.090 35 H CA 1.571 57.677 56.048 0.096 0.000 1.327 35 H CB 0.224 30.038 29.762 0.087 0.000 1.383 35 H HN 0.058 nan 8.280 nan 0.000 0.508 36 A N 0.649 123.537 122.820 0.113 0.000 1.883 36 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 36 A C 2.315 179.845 177.584 -0.091 0.000 1.186 36 A CA 1.548 53.602 52.037 0.029 0.000 0.624 36 A CB -1.281 17.757 19.000 0.063 0.000 0.822 36 A HN 0.431 nan 8.150 nan 0.000 0.444 37 F N -0.247 119.697 119.950 -0.010 0.000 2.234 37 F HA -0.082 4.445 4.527 -0.001 0.000 0.299 37 F C 2.390 178.197 175.800 0.010 0.000 1.087 37 F CA 1.622 59.663 58.000 0.068 0.000 1.340 37 F CB -0.020 39.035 39.000 0.092 0.000 1.031 37 F HN 0.401 nan 8.300 nan 0.000 0.500 38 E N 0.005 120.273 120.200 0.112 0.000 2.015 38 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 38 E C 2.307 178.848 176.600 -0.098 0.000 0.991 38 E CA 1.240 57.646 56.400 0.011 0.000 0.802 38 E CB 0.024 29.710 29.700 -0.022 0.000 0.759 38 E HN 0.137 nan 8.360 nan 0.000 0.447 39 M N 0.693 120.173 119.600 -0.201 0.000 2.073 39 M HA -0.183 4.297 4.480 -0.001 0.000 0.258 39 M C 2.484 178.703 176.300 -0.135 0.000 1.070 39 M CA 1.765 56.971 55.300 -0.156 0.000 1.103 39 M CB -1.455 31.081 32.600 -0.107 0.000 1.321 39 M HN 0.244 nan 8.290 nan 0.000 0.405 40 A N 0.015 122.636 122.820 -0.331 0.000 1.902 40 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 40 A C 2.452 179.715 177.584 -0.535 0.000 1.181 40 A CA 2.085 53.779 52.037 -0.570 0.000 0.623 40 A CB -1.430 17.033 19.000 -0.894 0.000 0.818 40 A HN 0.547 nan 8.150 nan 0.000 0.443 41 G N -0.729 107.801 108.800 -0.450 0.000 2.402 41 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.216 41 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.216 41 G C 1.768 176.579 174.900 -0.148 0.000 1.162 41 G CA 0.805 45.719 45.100 -0.309 0.000 0.777 41 G HN 0.553 nan 8.290 nan 0.000 0.539 42 R N -0.281 120.158 120.500 -0.102 0.000 2.081 42 R HA 0.062 4.401 4.340 -0.001 0.000 0.235 42 R C 2.632 178.893 176.300 -0.065 0.000 1.131 42 R CA 0.937 56.999 56.100 -0.063 0.000 0.960 42 R CB -0.456 29.813 30.300 -0.053 0.000 0.856 42 R HN 0.320 nan 8.270 nan 0.000 0.436 43 L N 0.647 121.821 121.223 -0.082 0.000 2.027 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 43 L C 2.622 179.460 176.870 -0.055 0.000 1.074 43 L CA 1.398 56.203 54.840 -0.058 0.000 0.745 43 L CB -0.354 41.681 42.059 -0.039 0.000 0.898 43 L HN 0.135 nan 8.230 nan 0.000 0.433 44 K N -0.128 120.220 120.400 -0.085 0.000 2.057 44 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 44 K C 2.080 178.673 176.600 -0.012 0.000 1.049 44 K CA 1.155 57.424 56.287 -0.031 0.000 0.931 44 K CB 0.064 32.527 32.500 -0.063 0.000 0.714 44 K HN 0.100 nan 8.250 nan 0.000 0.440 45 E N 1.049 121.234 120.200 -0.024 0.000 2.065 45 E HA -0.262 4.087 4.350 -0.001 0.000 0.201 45 E C 2.001 178.598 176.600 -0.005 0.000 1.016 45 E CA 2.208 58.605 56.400 -0.004 0.000 0.818 45 E CB -0.355 29.342 29.700 -0.005 0.000 0.749 45 E HN 0.639 nan 8.360 nan 0.000 0.453 46 M N -0.120 119.472 119.600 -0.014 0.000 2.200 46 M HA -0.067 4.412 4.480 -0.001 0.000 0.265 46 M C 2.251 178.546 176.300 -0.009 0.000 1.066 46 M CA 2.286 57.578 55.300 -0.013 0.000 1.127 46 M CB -0.920 31.669 32.600 -0.019 0.000 1.379 46 M HN -0.007 nan 8.290 nan 0.000 0.420 47 T N -1.637 112.913 114.554 -0.006 0.000 2.857 47 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 47 T C 1.347 176.051 174.700 0.007 0.000 1.048 47 T CA 1.462 63.562 62.100 0.000 0.000 1.139 47 T CB -0.648 68.222 68.868 0.003 0.000 0.874 47 T HN 0.323 nan 8.240 nan 0.000 0.455 48 D N 1.581 121.989 120.400 0.014 0.000 2.106 48 D HA -0.085 4.554 4.640 -0.001 0.000 0.191 48 D C 2.269 178.574 176.300 0.008 0.000 0.997 48 D CA 1.128 55.138 54.000 0.017 0.000 0.834 48 D CB -0.140 40.675 40.800 0.024 0.000 0.956 48 D HN 0.282 nan 8.370 nan 0.000 0.448 49 K N 0.383 120.785 120.400 0.004 0.000 2.057 49 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 49 K C 2.324 178.922 176.600 -0.003 0.000 1.049 49 K CA 0.471 56.758 56.287 -0.000 0.000 0.931 49 K CB -0.645 31.852 32.500 -0.004 0.000 0.714 49 K HN 0.282 nan 8.250 nan 0.000 0.440 50 L N -0.230 120.990 121.223 -0.005 0.000 2.492 50 L HA 0.065 4.404 4.340 -0.001 0.000 0.223 50 L C 0.943 177.811 176.870 -0.004 0.000 1.132 50 L CA 0.519 55.355 54.840 -0.007 0.000 0.850 50 L CB -0.403 41.651 42.059 -0.009 0.000 0.966 50 L HN 0.390 nan 8.230 nan 0.000 0.454 51 G N 1.557 110.356 108.800 -0.002 0.000 2.225 51 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 51 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 51 G C -0.127 174.769 174.900 -0.006 0.000 1.060 51 G CA 0.338 45.437 45.100 -0.002 0.000 0.833 51 G HN 0.345 nan 8.290 nan 0.000 0.498 52 I N 0.608 121.174 120.570 -0.006 0.000 2.493 52 I HA 0.722 4.891 4.170 -0.001 0.000 0.298 52 I C 0.934 177.036 176.117 -0.025 0.000 0.998 52 I CA -0.619 60.673 61.300 -0.014 0.000 1.137 52 I CB 1.327 39.326 38.000 -0.000 0.000 1.310 52 I HN 0.201 nan 8.210 nan 0.000 0.445 53 G N 6.451 115.213 108.800 -0.063 0.000 2.432 53 G HA2 0.369 4.328 3.960 -0.001 0.000 0.239 53 G HA3 0.369 4.328 3.960 -0.001 0.000 0.239 53 G C -1.097 173.768 174.900 -0.058 0.000 1.291 53 G CA -0.292 44.757 45.100 -0.085 0.000 0.863 53 G HN 0.512 nan 8.290 nan 0.000 0.560 54 L N 2.974 124.188 121.223 -0.015 0.000 2.356 54 L HA 0.635 4.974 4.340 -0.001 0.000 0.277 54 L C -0.580 176.275 176.870 -0.025 0.000 0.996 54 L CA -0.704 54.124 54.840 -0.020 0.000 0.822 54 L CB 2.346 44.393 42.059 -0.021 0.000 1.256 54 L HN 0.294 nan 8.230 nan 0.000 0.413 55 V N 5.380 125.281 119.914 -0.022 0.000 2.370 55 V HA 0.302 4.421 4.120 -0.001 0.000 0.283 55 V C -0.800 175.170 176.094 -0.206 0.000 1.023 55 V CA -0.615 61.655 62.300 -0.050 0.000 0.857 55 V CB 1.090 32.978 31.823 0.108 0.000 0.985 55 V HN 0.686 nan 8.190 nan 0.000 0.443 56 Y N 6.017 125.981 120.300 -0.560 0.000 2.316 56 Y HA 0.540 5.089 4.550 -0.001 0.000 0.331 56 Y C 0.336 176.104 175.900 -0.220 0.000 1.083 56 Y CA -0.635 57.128 58.100 -0.563 0.000 1.206 56 Y CB 0.882 38.718 38.460 -1.039 0.000 1.195 56 Y HN 0.726 nan 8.280 nan 0.000 0.497 57 K N 3.189 123.138 120.400 -0.752 0.000 2.267 57 K HA 0.887 5.206 4.320 -0.001 0.000 0.246 57 K C -1.408 174.934 176.600 -0.430 0.000 0.954 57 K CA -0.791 55.247 56.287 -0.416 0.000 0.824 57 K CB 2.016 34.336 32.500 -0.302 0.000 1.167 57 K HN 0.549 nan 8.250 nan 0.000 0.431 58 S N 0.547 116.268 115.700 0.035 0.000 2.543 58 S HA 0.355 4.824 4.470 -0.001 0.000 0.274 58 S C -1.456 173.289 174.600 0.242 0.000 1.149 58 S CA -0.916 57.347 58.200 0.105 0.000 0.866 58 S CB 1.940 65.201 63.200 0.102 0.000 1.111 58 S HN 0.639 nan 8.310 nan 0.000 0.457 59 S N 1.589 117.391 115.700 0.170 0.000 2.578 59 S HA 0.868 5.337 4.470 -0.001 0.000 0.283 59 S C 0.059 174.748 174.600 0.148 0.000 1.195 59 S CA -0.507 57.808 58.200 0.190 0.000 1.050 59 S CB 0.701 64.010 63.200 0.182 0.000 1.012 59 S HN 0.678 nan 8.310 nan 0.000 0.511 77 E N 1.316 121.553 120.200 0.062 0.000 2.038 77 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 77 E C 1.998 178.633 176.600 0.057 0.000 1.000 77 E CA 2.887 59.323 56.400 0.059 0.000 0.803 77 E CB -1.070 28.657 29.700 0.046 0.000 0.750 77 E HN 0.566 nan 8.360 nan 0.000 0.448 78 K N 0.373 120.800 120.400 0.044 0.000 2.026 78 K HA 0.283 4.603 4.320 -0.001 0.000 0.208 78 K C 2.745 179.358 176.600 0.022 0.000 1.048 78 K CA 2.078 58.387 56.287 0.035 0.000 0.929 78 K CB -1.247 31.270 32.500 0.028 0.000 0.713 78 K HN 0.890 nan 8.250 nan 0.000 0.439 79 A N 1.010 123.834 122.820 0.007 0.000 1.883 79 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 79 A C 2.484 180.053 177.584 -0.026 0.000 1.186 79 A CA 1.669 53.663 52.037 -0.072 0.000 0.624 79 A CB -0.422 18.554 19.000 -0.041 0.000 0.822 79 A HN 0.457 nan 8.150 nan 0.000 0.444 80 L N -0.981 120.316 121.223 0.123 0.000 2.131 80 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 80 L C 3.136 180.116 176.870 0.184 0.000 1.092 80 L CA 1.459 56.439 54.840 0.233 0.000 0.759 80 L CB -0.876 41.295 42.059 0.187 0.000 0.903 80 L HN 0.653 nan 8.230 nan 0.000 0.435 81 E N 0.177 120.444 120.200 0.112 0.000 2.072 81 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 81 E C 2.196 178.864 176.600 0.112 0.000 0.985 81 E CA 1.628 58.089 56.400 0.102 0.000 0.801 81 E CB -0.985 28.760 29.700 0.075 0.000 0.750 81 E HN 0.272 nan 8.360 nan 0.000 0.452 82 V N 0.099 120.055 119.914 0.069 0.000 2.255 82 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 82 V C 2.424 178.566 176.094 0.080 0.000 1.051 82 V CA 2.037 64.370 62.300 0.055 0.000 1.018 82 V CB -0.784 31.006 31.823 -0.056 0.000 0.641 82 V HN 0.556 nan 8.190 nan 0.000 0.445 83 F N 0.594 120.616 119.950 0.120 0.000 2.095 83 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 83 F C 2.880 178.740 175.800 0.099 0.000 1.104 83 F CA 1.786 59.865 58.000 0.132 0.000 1.232 83 F CB -1.200 37.885 39.000 0.141 0.000 0.987 83 F HN 0.076 nan 8.300 nan 0.000 0.475 84 S N -0.340 115.529 115.700 0.281 0.000 2.359 84 S HA -0.195 4.274 4.470 -0.001 0.000 0.224 84 S C 1.836 176.509 174.600 0.121 0.000 1.035 84 S CA 1.746 60.049 58.200 0.172 0.000 1.018 84 S CB -0.374 62.907 63.200 0.135 0.000 0.876 84 S HN 0.301 nan 8.310 nan 0.000 0.448 85 D N 1.165 121.647 120.400 0.136 0.000 2.117 85 D HA -0.030 4.609 4.640 -0.001 0.000 0.198 85 D C 1.989 178.337 176.300 0.078 0.000 0.982 85 D CA 0.801 54.898 54.000 0.161 0.000 0.828 85 D CB -0.503 40.477 40.800 0.300 0.000 0.967 85 D HN 0.361 nan 8.370 nan 0.000 0.464 86 L N 0.607 121.768 121.223 -0.103 0.000 2.013 86 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 86 L C 2.348 179.053 176.870 -0.276 0.000 1.073 86 L CA 1.403 56.043 54.840 -0.334 0.000 0.753 86 L CB -0.328 41.667 42.059 -0.106 0.000 0.890 86 L HN 0.006 nan 8.230 nan 0.000 0.432 87 K N 0.204 120.556 120.400 -0.080 0.000 2.057 87 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 87 K C 2.600 179.118 176.600 -0.137 0.000 1.050 87 K CA 1.744 57.968 56.287 -0.106 0.000 0.935 87 K CB -0.322 32.210 32.500 0.055 0.000 0.715 87 K HN 0.283 nan 8.250 nan 0.000 0.439 88 K N 1.648 122.002 120.400 -0.077 0.000 2.032 88 K HA -0.253 4.066 4.320 -0.001 0.000 0.209 88 K C 1.957 178.472 176.600 -0.142 0.000 1.048 88 K CA 2.164 58.407 56.287 -0.073 0.000 0.927 88 K CB -0.788 31.697 32.500 -0.025 0.000 0.712 88 K HN 0.326 nan 8.250 nan 0.000 0.441 89 E N -1.248 118.820 120.200 -0.220 0.000 2.046 89 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 89 E C 1.772 178.071 176.600 -0.503 0.000 0.982 89 E CA 1.633 57.803 56.400 -0.384 0.000 0.800 89 E CB -0.157 29.258 29.700 -0.474 0.000 0.756 89 E HN 0.719 nan 8.360 nan 0.000 0.449 90 Y N -1.485 118.580 120.300 -0.392 0.000 2.507 90 Y HA 0.350 4.899 4.550 -0.001 0.000 0.263 90 Y C 1.674 177.297 175.900 -0.463 0.000 1.093 90 Y CA 0.422 58.203 58.100 -0.532 0.000 1.285 90 Y CB 0.805 38.645 38.460 -1.034 0.000 1.115 90 Y HN 0.221 nan 8.280 nan 0.000 0.533 91 G N 0.509 109.138 108.800 -0.285 0.000 2.184 91 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 91 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 91 G C 0.137 175.036 174.900 -0.003 0.000 0.975 91 G CA 0.341 45.375 45.100 -0.110 0.000 0.642 91 G HN 0.288 nan 8.290 nan 0.000 0.536 92 F N 0.553 120.557 119.950 0.090 0.000 2.370 92 F HA 0.832 5.358 4.527 -0.001 0.000 0.319 92 F C -1.623 174.218 175.800 0.069 0.000 1.129 92 F CA -3.953 54.089 58.000 0.070 0.000 1.109 92 F CB -0.328 38.712 39.000 0.066 0.000 1.262 92 F HN -0.004 nan 8.300 nan 0.000 0.534 93 P HA 0.409 nan 4.420 nan 0.000 0.278 93 P C -0.855 176.557 177.300 0.187 0.000 1.258 93 P CA -0.361 62.880 63.100 0.236 0.000 0.811 93 P CB 1.832 33.622 31.700 0.149 0.000 1.063 94 V N -0.712 119.239 119.914 0.062 0.000 3.074 94 V HA 0.783 4.902 4.120 -0.001 0.000 0.314 94 V C -0.917 175.045 176.094 -0.220 0.000 1.117 94 V CA -1.131 61.111 62.300 -0.098 0.000 1.014 94 V CB 1.858 33.548 31.823 -0.222 0.000 1.057 94 V HN 0.529 nan 8.190 nan 0.000 0.438 95 L N 1.620 122.684 121.223 -0.265 0.000 2.422 95 L HA 0.923 5.263 4.340 -0.001 0.000 0.264 95 L C -0.587 176.179 176.870 -0.173 0.000 0.984 95 L CA 0.180 54.911 54.840 -0.181 0.000 0.819 95 L CB 2.231 44.248 42.059 -0.070 0.000 1.330 95 L HN 1.114 nan 8.230 nan 0.000 0.410 96 T N 1.228 115.722 114.554 -0.099 0.000 2.868 96 T HA 0.359 4.708 4.350 -0.001 0.000 0.306 96 T C -1.671 173.050 174.700 0.033 0.000 1.224 96 T CA -0.614 61.515 62.100 0.047 0.000 1.012 96 T CB 1.562 70.529 68.868 0.166 0.000 1.221 96 T HN 0.675 nan 8.240 nan 0.000 0.499 97 D N 2.104 122.549 120.400 0.075 0.000 2.302 97 D HA 0.436 5.076 4.640 -0.001 0.000 0.248 97 D C -0.034 176.245 176.300 -0.036 0.000 1.094 97 D CA 0.066 54.055 54.000 -0.019 0.000 0.897 97 D CB 1.015 41.836 40.800 0.035 0.000 1.200 97 D HN 0.475 nan 8.370 nan 0.000 0.429 98 I N -1.213 119.242 120.570 -0.190 0.000 2.646 98 I HA 0.301 4.470 4.170 -0.001 0.000 0.299 98 I C 0.455 176.334 176.117 -0.398 0.000 1.036 98 I CA -0.487 60.733 61.300 -0.133 0.000 1.074 98 I CB 1.744 39.711 38.000 -0.054 0.000 1.258 98 I HN 0.340 nan 8.210 nan 0.000 0.430 99 H N 1.648 120.712 119.070 -0.010 0.000 3.205 99 H HA 0.232 4.787 4.556 -0.001 0.000 0.252 99 H C 0.098 175.416 175.328 -0.017 0.000 1.015 99 H CA 0.811 56.847 56.048 -0.020 0.000 1.192 99 H CB 1.054 30.848 29.762 0.054 0.000 1.474 99 H HN 0.798 nan 8.280 nan 0.000 0.484 100 T N -2.163 112.448 114.554 0.094 0.000 2.883 100 T HA 0.240 4.589 4.350 -0.001 0.000 0.296 100 T C 0.842 175.555 174.700 0.023 0.000 1.117 100 T CA -0.779 61.352 62.100 0.052 0.000 1.006 100 T CB 2.941 71.849 68.868 0.066 0.000 1.191 100 T HN -0.004 nan 8.240 nan 0.000 0.508 101 E N 0.354 120.562 120.200 0.013 0.000 2.085 101 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 101 E C 1.677 178.286 176.600 0.015 0.000 0.994 101 E CA 1.624 58.028 56.400 0.006 0.000 0.801 101 E CB -0.056 29.647 29.700 0.004 0.000 0.743 101 E HN 0.707 nan 8.360 nan 0.000 0.453 102 E N 0.948 121.163 120.200 0.024 0.000 2.077 102 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 102 E C 2.023 178.644 176.600 0.036 0.000 0.989 102 E CA 1.028 57.446 56.400 0.028 0.000 0.800 102 E CB -0.139 29.580 29.700 0.032 0.000 0.746 102 E HN 0.264 nan 8.360 nan 0.000 0.452 103 Q N -0.279 119.549 119.800 0.047 0.000 2.096 103 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 103 Q C 2.342 178.368 176.000 0.043 0.000 0.982 103 Q CA 1.582 57.421 55.803 0.059 0.000 0.850 103 Q CB -0.381 28.410 28.738 0.088 0.000 0.901 103 Q HN 0.359 nan 8.270 nan 0.000 0.422 104 C N 0.279 119.592 119.300 0.022 0.000 2.398 104 C HA -0.208 4.251 4.460 -0.001 0.000 0.276 104 C C 2.906 177.904 174.990 0.013 0.000 1.222 104 C CA 0.922 59.944 59.018 0.006 0.000 1.746 104 C CB -1.312 26.422 27.740 -0.010 0.000 2.039 104 C HN 0.653 nan 8.230 nan 0.000 0.470 105 A N 0.351 123.181 122.820 0.017 0.000 1.902 105 A HA 0.081 4.401 4.320 -0.001 0.000 0.217 105 A C 2.355 179.956 177.584 0.028 0.000 1.181 105 A CA 2.123 54.171 52.037 0.019 0.000 0.623 105 A CB -0.881 18.130 19.000 0.018 0.000 0.818 105 A HN 0.602 nan 8.150 nan 0.000 0.443 106 A N -0.225 122.617 122.820 0.037 0.000 1.898 106 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 106 A C 2.272 179.890 177.584 0.057 0.000 1.181 106 A CA 2.089 54.155 52.037 0.048 0.000 0.620 106 A CB -0.988 18.046 19.000 0.055 0.000 0.819 106 A HN 1.194 nan 8.150 nan 0.000 0.442 107 V N -3.340 116.608 119.914 0.057 0.000 3.052 107 V HA 0.288 4.407 4.120 -0.001 0.000 0.254 107 V C 2.325 178.441 176.094 0.037 0.000 1.100 107 V CA 1.188 63.527 62.300 0.065 0.000 1.112 107 V CB -0.869 30.997 31.823 0.072 0.000 0.738 107 V HN 0.465 nan 8.190 nan 0.000 0.469 108 A N 1.540 124.373 122.820 0.023 0.000 1.940 108 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 108 A C 0.716 178.310 177.584 0.016 0.000 1.176 108 A CA 2.101 54.144 52.037 0.010 0.000 0.631 108 A CB -1.942 17.062 19.000 0.007 0.000 0.814 108 A HN 0.657 nan 8.150 nan 0.000 0.446 109 P HA -0.039 nan 4.420 nan 0.000 0.222 109 P C 1.311 178.634 177.300 0.038 0.000 1.147 109 P CA 1.098 64.217 63.100 0.032 0.000 0.790 109 P CB 0.010 31.733 31.700 0.037 0.000 0.780 110 V N -1.621 118.320 119.914 0.045 0.000 2.788 110 V HA 0.045 4.164 4.120 -0.001 0.000 0.241 110 V C 1.125 177.221 176.094 0.003 0.000 1.083 110 V CA 0.485 62.817 62.300 0.054 0.000 1.103 110 V CB -0.041 31.848 31.823 0.111 0.000 0.800 110 V HN -0.207 nan 8.190 nan 0.000 0.476 111 V N 1.992 121.880 119.914 -0.044 0.000 2.432 111 V HA 0.137 4.256 4.120 -0.001 0.000 0.271 111 V C 0.747 176.788 176.094 -0.088 0.000 1.046 111 V CA 0.032 62.243 62.300 -0.148 0.000 0.945 111 V CB 1.012 32.715 31.823 -0.199 0.000 0.992 111 V HN 0.493 nan 8.190 nan 0.000 0.471 112 D N 3.035 123.387 120.400 -0.080 0.000 2.149 112 D HA -0.025 4.614 4.640 -0.001 0.000 0.201 112 D C 0.250 176.530 176.300 -0.033 0.000 0.972 112 D CA 1.003 54.987 54.000 -0.026 0.000 0.835 112 D CB 0.165 40.974 40.800 0.015 0.000 0.966 112 D HN 0.399 nan 8.370 nan 0.000 0.476 113 V N 1.579 121.455 119.914 -0.063 0.000 2.407 113 V HA 0.258 4.377 4.120 -0.001 0.000 0.291 113 V C -0.807 175.237 176.094 -0.083 0.000 1.018 113 V CA -0.912 61.347 62.300 -0.067 0.000 0.842 113 V CB 1.823 33.607 31.823 -0.065 0.000 0.996 113 V HN -0.030 nan 8.190 nan 0.000 0.426 114 L N 4.454 125.631 121.223 -0.076 0.000 2.265 114 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 114 L C 0.142 176.956 176.870 -0.093 0.000 1.058 114 L CA 0.394 55.188 54.840 -0.077 0.000 0.809 114 L CB 1.095 43.114 42.059 -0.067 0.000 1.179 114 L HN 0.748 nan 8.230 nan 0.000 0.429 115 Q N 3.567 123.311 119.800 -0.094 0.000 2.307 115 Q HA 0.445 4.784 4.340 -0.001 0.000 0.262 115 Q C -0.975 174.918 176.000 -0.178 0.000 0.961 115 Q CA -0.672 55.060 55.803 -0.119 0.000 0.882 115 Q CB 1.278 29.974 28.738 -0.070 0.000 1.264 115 Q HN 0.437 nan 8.270 nan 0.000 0.446 116 I N 6.876 127.324 120.570 -0.203 0.000 2.301 116 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 116 I C -2.134 173.810 176.117 -0.289 0.000 1.046 116 I CA -2.314 58.832 61.300 -0.256 0.000 1.282 116 I CB 0.524 38.396 38.000 -0.214 0.000 1.409 116 I HN 0.497 nan 8.210 nan 0.000 0.484 117 P HA 0.095 nan 4.420 nan 0.000 0.270 117 P C 0.631 177.756 177.300 -0.291 0.000 1.223 117 P CA -0.105 62.812 63.100 -0.305 0.000 0.785 117 P CB 0.895 32.401 31.700 -0.323 0.000 0.923 118 A N 2.461 125.180 122.820 -0.168 0.000 1.933 118 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 118 A C 1.817 179.416 177.584 0.025 0.000 1.175 118 A CA 1.784 53.732 52.037 -0.148 0.000 0.628 118 A CB -1.802 17.093 19.000 -0.176 0.000 0.814 118 A HN 0.721 nan 8.150 nan 0.000 0.444 119 F N -1.023 118.956 119.950 0.049 0.000 2.333 119 F HA 0.098 4.624 4.527 -0.001 0.000 0.300 119 F C 1.195 177.083 175.800 0.147 0.000 1.083 119 F CA 0.926 59.033 58.000 0.178 0.000 1.395 119 F CB -0.312 38.751 39.000 0.105 0.000 1.056 119 F HN 0.060 nan 8.300 nan 0.000 0.529 120 L N 0.961 121.908 121.223 -0.461 0.000 2.728 120 L HA 0.114 4.454 4.340 -0.001 0.000 0.238 120 L C 2.099 178.863 176.870 -0.176 0.000 1.143 120 L CA -0.062 54.551 54.840 -0.377 0.000 0.937 120 L CB -0.345 41.349 42.059 -0.608 0.000 1.225 120 L HN 0.509 nan 8.230 nan 0.000 0.507 121 C N -1.020 118.223 119.300 -0.095 0.000 2.422 121 C HA -0.066 4.394 4.460 -0.001 0.000 0.286 121 C C 2.218 177.193 174.990 -0.024 0.000 1.412 121 C CA 0.144 59.111 59.018 -0.086 0.000 1.786 121 C CB -1.082 26.585 27.740 -0.121 0.000 1.835 121 C HN 0.469 nan 8.230 nan 0.000 0.533 122 R N 0.321 120.847 120.500 0.043 0.000 2.359 122 R HA 0.136 4.475 4.340 -0.001 0.000 0.231 122 R C 0.184 176.481 176.300 -0.005 0.000 0.913 122 R CA 0.008 56.130 56.100 0.037 0.000 1.075 122 R CB -0.048 30.304 30.300 0.086 0.000 1.087 122 R HN 0.538 nan 8.270 nan 0.000 0.515 123 Q N 1.040 120.820 119.800 -0.034 0.000 2.678 123 Q HA 0.086 4.425 4.340 -0.001 0.000 0.222 123 Q C 0.657 176.632 176.000 -0.042 0.000 1.281 123 Q CA 0.273 56.052 55.803 -0.041 0.000 0.994 123 Q CB 0.808 29.509 28.738 -0.062 0.000 1.452 123 Q HN 0.090 nan 8.270 nan 0.000 0.570 124 T N 0.977 115.514 114.554 -0.028 0.000 2.649 124 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 124 T C 0.899 175.582 174.700 -0.028 0.000 1.036 124 T CA 1.988 64.073 62.100 -0.025 0.000 1.157 124 T CB 0.059 68.918 68.868 -0.016 0.000 0.861 124 T HN 0.454 nan 8.240 nan 0.000 0.445 125 D N 0.461 120.847 120.400 -0.023 0.000 2.149 125 D HA -0.041 4.598 4.640 -0.001 0.000 0.198 125 D C 1.911 178.194 176.300 -0.028 0.000 0.990 125 D CA 0.478 54.466 54.000 -0.021 0.000 0.839 125 D CB -0.419 40.373 40.800 -0.014 0.000 0.948 125 D HN 0.181 nan 8.370 nan 0.000 0.460 126 L N 0.154 121.352 121.223 -0.041 0.000 2.044 126 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 126 L C 2.016 178.848 176.870 -0.063 0.000 1.075 126 L CA 1.231 56.037 54.840 -0.056 0.000 0.747 126 L CB -0.458 41.551 42.059 -0.083 0.000 0.903 126 L HN 0.040 nan 8.230 nan 0.000 0.435 127 L N -0.824 120.360 121.223 -0.065 0.000 2.013 127 L HA -0.296 4.043 4.340 -0.001 0.000 0.212 127 L C 2.499 179.341 176.870 -0.048 0.000 1.073 127 L CA 1.808 56.610 54.840 -0.063 0.000 0.753 127 L CB -0.593 41.432 42.059 -0.058 0.000 0.890 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 I N -0.450 120.099 120.570 -0.036 0.000 2.252 128 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 128 I C 2.812 178.914 176.117 -0.026 0.000 1.102 128 I CA 1.109 62.393 61.300 -0.027 0.000 1.385 128 I CB -0.508 37.480 38.000 -0.020 0.000 1.064 128 I HN 0.206 nan 8.210 nan 0.000 0.414 129 A N 0.855 123.659 122.820 -0.026 0.000 1.883 129 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 129 A C 2.544 180.112 177.584 -0.026 0.000 1.186 129 A CA 2.045 54.069 52.037 -0.022 0.000 0.624 129 A CB -0.886 18.103 19.000 -0.019 0.000 0.822 129 A HN 0.437 nan 8.150 nan 0.000 0.444 130 A N -0.247 122.550 122.820 -0.038 0.000 1.898 130 A HA 0.194 4.513 4.320 -0.001 0.000 0.216 130 A C 2.526 180.088 177.584 -0.037 0.000 1.181 130 A CA 2.054 54.066 52.037 -0.043 0.000 0.620 130 A CB -1.088 17.873 19.000 -0.064 0.000 0.819 130 A HN 1.087 nan 8.150 nan 0.000 0.442 131 A N 0.109 122.907 122.820 -0.037 0.000 1.873 131 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 131 A C 2.212 179.783 177.584 -0.021 0.000 1.193 131 A CA 1.720 53.739 52.037 -0.030 0.000 0.629 131 A CB -0.558 18.424 19.000 -0.029 0.000 0.826 131 A HN 0.545 nan 8.150 nan 0.000 0.447 132 R N -0.508 119.981 120.500 -0.018 0.000 2.241 132 R HA -0.088 4.251 4.340 -0.001 0.000 0.224 132 R C 2.213 178.508 176.300 -0.009 0.000 1.101 132 R CA 1.514 57.607 56.100 -0.011 0.000 0.995 132 R CB -0.653 29.642 30.300 -0.009 0.000 0.870 132 R HN 0.815 nan 8.270 nan 0.000 0.463 133 T N -2.949 111.598 114.554 -0.011 0.000 2.962 133 T HA -0.015 4.334 4.350 -0.001 0.000 0.270 133 T C 1.640 176.336 174.700 -0.006 0.000 1.088 133 T CA 1.056 63.151 62.100 -0.008 0.000 1.127 133 T CB -0.005 68.858 68.868 -0.010 0.000 0.883 133 T HN 0.425 nan 8.240 nan 0.000 0.493 134 G N 1.339 110.134 108.800 -0.009 0.000 2.179 134 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 134 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 134 G C 0.374 175.269 174.900 -0.007 0.000 0.977 134 G CA 0.067 45.164 45.100 -0.006 0.000 0.641 134 G HN 0.636 nan 8.290 nan 0.000 0.533 135 R N -0.047 120.445 120.500 -0.013 0.000 2.649 135 R HA 0.511 4.850 4.340 -0.001 0.000 0.270 135 R C 0.870 177.156 176.300 -0.024 0.000 1.105 135 R CA -0.535 55.555 56.100 -0.016 0.000 1.193 135 R CB 0.040 30.326 30.300 -0.023 0.000 1.120 135 R HN 0.189 nan 8.270 nan 0.000 0.561 136 V N 1.575 121.474 119.914 -0.025 0.000 2.637 136 V HA 0.086 4.205 4.120 -0.001 0.000 0.296 136 V C 0.274 176.329 176.094 -0.065 0.000 1.046 136 V CA -0.181 62.095 62.300 -0.041 0.000 1.066 136 V CB 1.277 33.079 31.823 -0.034 0.000 0.968 136 V HN 0.312 nan 8.190 nan 0.000 0.483 137 V N 5.173 125.040 119.914 -0.079 0.000 2.384 137 V HA 0.332 4.451 4.120 -0.001 0.000 0.287 137 V C 0.187 176.206 176.094 -0.124 0.000 1.020 137 V CA -0.669 61.575 62.300 -0.094 0.000 0.850 137 V CB 1.400 33.172 31.823 -0.085 0.000 0.987 137 V HN 0.932 nan 8.190 nan 0.000 0.436 138 N N 3.872 122.488 118.700 -0.141 0.000 2.426 138 N HA 0.433 5.172 4.740 -0.001 0.000 0.257 138 N C -1.091 174.313 175.510 -0.178 0.000 1.002 138 N CA -0.415 52.532 53.050 -0.172 0.000 0.942 138 N CB 1.606 39.987 38.487 -0.177 0.000 1.112 138 N HN 0.452 nan 8.380 nan 0.000 0.499 139 V N 4.324 124.129 119.914 -0.182 0.000 2.370 139 V HA 0.219 4.338 4.120 -0.001 0.000 0.279 139 V C 0.248 176.204 176.094 -0.230 0.000 1.029 139 V CA -0.729 61.456 62.300 -0.191 0.000 0.870 139 V CB 1.033 32.760 31.823 -0.161 0.000 0.984 139 V HN 0.577 nan 8.190 nan 0.000 0.451 140 K N 3.843 124.085 120.400 -0.263 0.000 2.339 140 K HA 0.242 4.562 4.320 -0.001 0.000 0.286 140 K C 0.043 176.471 176.600 -0.286 0.000 1.050 140 K CA -0.447 55.657 56.287 -0.305 0.000 0.956 140 K CB 1.089 33.386 32.500 -0.339 0.000 0.990 140 K HN 0.537 nan 8.250 nan 0.000 0.475 141 K N 2.072 122.294 120.400 -0.295 0.000 2.383 141 K HA 0.038 4.358 4.320 -0.001 0.000 0.286 141 K C 0.208 176.559 176.600 -0.414 0.000 1.051 141 K CA -0.211 55.885 56.287 -0.317 0.000 0.974 141 K CB 0.441 32.770 32.500 -0.285 0.000 0.968 141 K HN 0.753 nan 8.250 nan 0.000 0.475 142 G N 3.215 111.672 108.800 -0.573 0.000 2.391 142 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.234 142 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.234 142 G C 0.736 175.077 174.900 -0.931 0.000 1.284 142 G CA -0.404 44.056 45.100 -1.067 0.000 0.873 142 G HN 0.886 nan 8.290 nan 0.000 0.549 143 Q N 1.816 121.216 119.800 -0.668 0.000 2.488 143 Q HA -0.081 4.258 4.340 -0.001 0.000 0.211 143 Q C 1.441 177.313 176.000 -0.213 0.000 0.967 143 Q CA 1.017 56.632 55.803 -0.313 0.000 0.926 143 Q CB -0.279 28.397 28.738 -0.104 0.000 0.992 143 Q HN 0.807 nan 8.270 nan 0.000 0.506 144 F N -0.667 119.255 119.950 -0.048 0.000 2.765 144 F HA 0.405 4.931 4.527 -0.001 0.000 0.302 144 F C 0.583 176.338 175.800 -0.075 0.000 1.111 144 F CA -0.674 57.300 58.000 -0.045 0.000 1.359 144 F CB -0.080 38.906 39.000 -0.024 0.000 1.097 144 F HN -0.200 nan 8.300 nan 0.000 0.577 145 L N 1.236 122.275 121.223 -0.306 0.000 2.360 145 L HA 0.737 5.076 4.340 -0.001 0.000 0.271 145 L C 0.404 177.083 176.870 -0.317 0.000 1.057 145 L CA -1.203 53.490 54.840 -0.244 0.000 0.803 145 L CB 1.416 43.283 42.059 -0.320 0.000 1.207 145 L HN 0.160 nan 8.230 nan 0.000 0.445 146 A N 2.599 125.158 122.820 -0.435 0.000 2.269 146 A HA 0.563 4.883 4.320 -0.001 0.000 0.319 146 A C -2.012 175.054 177.584 -0.865 0.000 1.110 146 A CA -1.412 50.139 52.037 -0.810 0.000 0.847 146 A CB 0.576 18.806 19.000 -1.284 0.000 1.161 146 A HN 0.552 nan 8.150 nan 0.000 0.497 147 P HA -0.109 nan 4.420 nan 0.000 0.217 147 P C 0.988 178.115 177.300 -0.289 0.000 1.151 147 P CA 1.661 64.494 63.100 -0.445 0.000 0.828 147 P CB -0.108 31.439 31.700 -0.255 0.000 0.788 148 W N -0.204 121.079 121.300 -0.028 0.000 2.465 148 W HA -0.009 4.650 4.660 -0.000 0.000 0.268 148 W C 0.892 177.398 176.519 -0.022 0.000 1.242 148 W CA 0.550 57.882 57.345 -0.023 0.000 1.248 148 W CB -1.915 27.536 29.460 -0.016 0.000 1.118 148 W HN -0.138 nan 8.180 nan 0.000 0.587 149 D N 1.042 121.341 120.400 -0.169 0.000 2.263 149 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 149 D C 2.028 178.298 176.300 -0.050 0.000 0.971 149 D CA 1.162 55.124 54.000 -0.062 0.000 0.867 149 D CB -0.327 40.394 40.800 -0.131 0.000 0.929 149 D HN 0.184 nan 8.370 nan 0.000 0.492 150 M N 0.213 119.763 119.600 -0.083 0.000 2.549 150 M HA -0.067 4.412 4.480 -0.001 0.000 0.260 150 M C 1.928 178.212 176.300 -0.027 0.000 1.076 150 M CA 0.623 55.880 55.300 -0.071 0.000 1.090 150 M CB -0.512 32.030 32.600 -0.097 0.000 1.418 150 M HN 0.004 nan 8.290 nan 0.000 0.486 151 K N 0.884 121.293 120.400 0.014 0.000 2.009 151 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 151 K C 1.580 178.187 176.600 0.011 0.000 1.049 151 K CA 1.710 58.012 56.287 0.024 0.000 0.929 151 K CB 0.088 32.622 32.500 0.057 0.000 0.714 151 K HN 0.210 nan 8.250 nan 0.000 0.440 152 N N 0.022 118.731 118.700 0.016 0.000 2.354 152 N HA -0.074 4.665 4.740 -0.001 0.000 0.179 152 N C 1.653 177.160 175.510 -0.006 0.000 1.021 152 N CA 0.794 53.850 53.050 0.010 0.000 0.887 152 N CB 0.017 38.517 38.487 0.022 0.000 0.974 152 N HN 0.020 nan 8.380 nan 0.000 0.437 153 V N 1.471 121.374 119.914 -0.018 0.000 2.270 153 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 153 V C 2.351 178.420 176.094 -0.041 0.000 1.043 153 V CA 1.170 63.450 62.300 -0.035 0.000 1.014 153 V CB -0.556 31.233 31.823 -0.057 0.000 0.645 153 V HN 0.222 nan 8.190 nan 0.000 0.447 154 L N 0.307 121.505 121.223 -0.042 0.000 2.042 154 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 154 L C 2.753 179.606 176.870 -0.029 0.000 1.076 154 L CA 1.612 56.427 54.840 -0.042 0.000 0.749 154 L CB -0.914 41.121 42.059 -0.039 0.000 0.893 154 L HN 0.388 nan 8.230 nan 0.000 0.432 155 A N -0.185 122.624 122.820 -0.019 0.000 1.978 155 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 155 A C 2.264 179.839 177.584 -0.015 0.000 1.170 155 A CA 1.460 53.489 52.037 -0.013 0.000 0.636 155 A CB -0.284 18.713 19.000 -0.005 0.000 0.810 155 A HN 0.228 nan 8.150 nan 0.000 0.448 156 K N -0.225 120.163 120.400 -0.020 0.000 2.148 156 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 156 K C 1.715 178.299 176.600 -0.025 0.000 1.050 156 K CA 1.174 57.448 56.287 -0.021 0.000 0.942 156 K CB -0.497 31.988 32.500 -0.025 0.000 0.724 156 K HN 0.655 nan 8.250 nan 0.000 0.446 157 I N 0.977 121.529 120.570 -0.031 0.000 2.277 157 I HA -0.205 3.965 4.170 -0.001 0.000 0.243 157 I C 2.445 178.547 176.117 -0.025 0.000 1.094 157 I CA 1.505 62.785 61.300 -0.033 0.000 1.393 157 I CB -0.619 37.355 38.000 -0.044 0.000 1.078 157 I HN 0.185 nan 8.210 nan 0.000 0.417 158 T N -1.744 112.797 114.554 -0.022 0.000 2.857 158 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 158 T C 1.596 176.289 174.700 -0.012 0.000 1.048 158 T CA 1.018 63.108 62.100 -0.016 0.000 1.139 158 T CB -0.443 68.416 68.868 -0.014 0.000 0.874 158 T HN 0.348 nan 8.240 nan 0.000 0.455 159 E N 1.244 121.437 120.200 -0.011 0.000 2.338 159 E HA 0.014 4.364 4.350 -0.001 0.000 0.197 159 E C 1.964 178.558 176.600 -0.009 0.000 1.007 159 E CA 0.773 57.168 56.400 -0.008 0.000 0.849 159 E CB -0.077 29.619 29.700 -0.007 0.000 0.774 159 E HN 0.484 nan 8.360 nan 0.000 0.506 160 S N -0.634 115.059 115.700 -0.012 0.000 2.603 160 S HA 0.094 4.564 4.470 -0.001 0.000 0.220 160 S C 1.294 175.888 174.600 -0.010 0.000 0.967 160 S CA 0.568 58.761 58.200 -0.011 0.000 0.920 160 S CB 0.637 63.828 63.200 -0.015 0.000 0.773 160 S HN 0.518 nan 8.310 nan 0.000 0.529 161 G N 1.838 110.633 108.800 -0.009 0.000 2.163 161 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.213 161 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.213 161 G C -0.204 174.692 174.900 -0.008 0.000 0.991 161 G CA -0.332 44.764 45.100 -0.007 0.000 0.653 161 G HN 0.421 nan 8.290 nan 0.000 0.518 162 N N 0.835 119.528 118.700 -0.012 0.000 2.476 162 N HA 0.500 5.239 4.740 -0.001 0.000 0.257 162 N C -1.385 174.116 175.510 -0.015 0.000 0.970 162 N CA -1.912 51.130 53.050 -0.014 0.000 0.938 162 N CB 2.322 40.798 38.487 -0.019 0.000 1.144 162 N HN 0.076 nan 8.380 nan 0.000 0.500 163 P HA 0.113 nan 4.420 nan 0.000 0.255 163 P C -0.602 176.691 177.300 -0.011 0.000 1.248 163 P CA 0.208 63.303 63.100 -0.009 0.000 0.807 163 P CB 0.446 32.145 31.700 -0.002 0.000 1.150 164 N N 1.276 119.967 118.700 -0.015 0.000 2.949 164 N HA 0.207 4.946 4.740 -0.001 0.000 0.243 164 N C -0.308 175.177 175.510 -0.041 0.000 1.113 164 N CA -0.105 52.935 53.050 -0.017 0.000 0.980 164 N CB 1.502 39.986 38.487 -0.005 0.000 1.256 164 N HN 0.032 nan 8.380 nan 0.000 0.508 165 V N -0.345 119.539 119.914 -0.051 0.000 2.680 165 V HA 0.672 4.792 4.120 -0.001 0.000 0.309 165 V C -0.284 175.747 176.094 -0.105 0.000 1.052 165 V CA -0.917 61.336 62.300 -0.079 0.000 0.908 165 V CB 2.076 33.858 31.823 -0.068 0.000 1.001 165 V HN 0.167 nan 8.190 nan 0.000 0.431 166 L N 3.815 124.947 121.223 -0.152 0.000 2.346 166 L HA 0.920 5.259 4.340 -0.001 0.000 0.274 166 L C 0.192 176.958 176.870 -0.173 0.000 1.007 166 L CA -0.851 53.871 54.840 -0.197 0.000 0.818 166 L CB 2.030 43.898 42.059 -0.318 0.000 1.284 166 L HN 0.935 nan 8.230 nan 0.000 0.424 167 A N 1.534 124.260 122.820 -0.156 0.000 2.304 167 A HA 0.716 5.036 4.320 -0.001 0.000 0.314 167 A C -0.392 177.089 177.584 -0.172 0.000 1.187 167 A CA -0.379 51.566 52.037 -0.153 0.000 0.810 167 A CB 1.039 19.968 19.000 -0.118 0.000 1.183 167 A HN 0.619 nan 8.150 nan 0.000 0.487 168 T N 2.121 116.545 114.554 -0.216 0.000 2.758 168 T HA 0.407 4.756 4.350 -0.001 0.000 0.285 168 T C -0.231 174.309 174.700 -0.267 0.000 0.981 168 T CA -0.166 61.780 62.100 -0.257 0.000 0.965 168 T CB 1.097 69.751 68.868 -0.358 0.000 0.927 168 T HN 0.744 nan 8.240 nan 0.000 0.448 169 E N 2.617 122.671 120.200 -0.244 0.000 2.259 169 E HA 0.315 4.664 4.350 -0.001 0.000 0.281 169 E C 0.523 176.883 176.600 -0.401 0.000 1.037 169 E CA -0.546 55.703 56.400 -0.253 0.000 0.854 169 E CB 0.515 30.155 29.700 -0.100 0.000 1.051 169 E HN 0.593 nan 8.360 nan 0.000 0.409 170 R N 2.871 123.170 120.500 -0.336 0.000 2.569 170 R HA 0.475 4.814 4.340 -0.001 0.000 0.422 170 R C 0.123 176.293 176.300 -0.216 0.000 0.980 170 R CA -0.133 55.775 56.100 -0.321 0.000 1.164 170 R CB 0.026 30.151 30.300 -0.293 0.000 1.520 170 R HN 0.670 nan 8.270 nan 0.000 0.567 171 G N -0.110 108.576 108.800 -0.189 0.000 2.629 171 G HA2 0.180 4.139 3.960 -0.001 0.000 0.686 171 G HA3 0.180 4.139 3.960 -0.001 0.000 0.686 171 G C -0.829 174.000 174.900 -0.119 0.000 1.232 171 G CA -0.594 44.438 45.100 -0.113 0.000 0.803 171 G HN 0.931 nan 8.290 nan 0.000 0.638 172 V N -2.043 117.825 119.914 -0.076 0.000 2.876 172 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 172 V C 0.569 176.675 176.094 0.019 0.000 1.085 172 V CA -0.231 62.031 62.300 -0.065 0.000 0.945 172 V CB 1.682 33.454 31.823 -0.085 0.000 1.017 172 V HN 1.675 nan 8.190 nan 0.000 0.428 173 S N 3.276 119.000 115.700 0.040 0.000 2.552 173 S HA 0.438 4.907 4.470 -0.001 0.000 0.289 173 S C -0.661 174.034 174.600 0.158 0.000 1.304 173 S CA 0.273 58.528 58.200 0.092 0.000 1.063 173 S CB -0.129 63.120 63.200 0.083 0.000 0.848 173 S HN 0.949 nan 8.310 nan 0.000 0.499 174 F N 3.121 123.056 119.950 -0.025 0.000 2.810 174 F HA 0.529 5.055 4.527 -0.001 0.000 0.373 174 F C 0.651 176.416 175.800 -0.059 0.000 1.174 174 F CA 0.381 58.356 58.000 -0.042 0.000 1.141 174 F CB -0.057 38.922 39.000 -0.035 0.000 1.420 174 F HN 0.878 nan 8.300 nan 0.000 0.518 175 G N 3.344 111.866 108.800 -0.463 0.000 2.566 175 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.280 175 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.280 175 G C -1.199 173.530 174.900 -0.285 0.000 1.225 175 G CA 0.188 44.983 45.100 -0.508 0.000 0.966 175 G HN 0.582 nan 8.290 nan 0.000 0.560 176 Y N 1.557 121.808 120.300 -0.081 0.000 2.360 176 Y HA 0.500 5.049 4.550 -0.001 0.000 0.337 176 Y C 1.245 177.145 175.900 -0.001 0.000 1.039 176 Y CA -0.263 57.819 58.100 -0.030 0.000 1.109 176 Y CB 1.344 39.786 38.460 -0.030 0.000 1.201 176 Y HN 0.771 nan 8.280 nan 0.000 0.458 177 N N -0.211 118.611 118.700 0.203 0.000 2.714 177 N HA -0.184 4.556 4.740 -0.001 0.000 0.250 177 N C -1.052 174.527 175.510 0.115 0.000 1.117 177 N CA 1.266 54.391 53.050 0.125 0.000 0.719 177 N CB -0.898 37.646 38.487 0.096 0.000 1.081 177 N HN 0.522 nan 8.380 nan 0.000 0.557 178 T N 0.292 114.924 114.554 0.128 0.000 2.952 178 T HA 0.618 4.967 4.350 -0.001 0.000 0.305 178 T C -0.424 174.370 174.700 0.157 0.000 1.064 178 T CA -0.666 61.522 62.100 0.147 0.000 1.008 178 T CB 2.093 71.082 68.868 0.202 0.000 1.078 178 T HN 0.043 nan 8.240 nan 0.000 0.459 179 L N 2.049 123.343 121.223 0.118 0.000 2.330 179 L HA 0.913 5.252 4.340 -0.001 0.000 0.271 179 L C -0.577 176.307 176.870 0.022 0.000 1.013 179 L CA -1.219 53.669 54.840 0.081 0.000 0.816 179 L CB 1.985 44.068 42.059 0.040 0.000 1.287 179 L HN 0.359 nan 8.230 nan 0.000 0.435 180 V N 0.515 120.407 119.914 -0.036 0.000 2.876 180 V HA 0.480 4.599 4.120 -0.001 0.000 0.312 180 V C -0.608 175.427 176.094 -0.097 0.000 1.085 180 V CA -0.210 61.992 62.300 -0.163 0.000 0.945 180 V CB 2.588 34.150 31.823 -0.436 0.000 1.017 180 V HN 0.759 nan 8.190 nan 0.000 0.428 181 S N 4.079 119.735 115.700 -0.074 0.000 2.474 181 S HA 0.316 4.785 4.470 -0.001 0.000 0.320 181 S C -0.747 173.841 174.600 -0.020 0.000 1.067 181 S CA -0.332 57.879 58.200 0.018 0.000 1.127 181 S CB 0.446 63.740 63.200 0.158 0.000 0.971 181 S HN 0.808 nan 8.310 nan 0.000 0.472 182 D N 3.748 124.128 120.400 -0.032 0.000 2.365 182 D HA 0.162 4.802 4.640 -0.001 0.000 0.237 182 D C 1.043 177.334 176.300 -0.015 0.000 1.190 182 D CA -0.419 53.555 54.000 -0.043 0.000 0.867 182 D CB 0.605 41.376 40.800 -0.049 0.000 1.050 182 D HN 0.245 nan 8.370 nan 0.000 0.491 183 M N 3.159 122.742 119.600 -0.027 0.000 2.460 183 M HA -0.049 4.431 4.480 -0.001 0.000 0.263 183 M C 1.646 177.933 176.300 -0.022 0.000 1.071 183 M CA 0.808 56.085 55.300 -0.037 0.000 1.096 183 M CB -0.462 32.095 32.600 -0.071 0.000 1.408 183 M HN 0.417 nan 8.290 nan 0.000 0.463 184 R N -0.045 120.451 120.500 -0.007 0.000 2.193 184 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 184 R C 2.242 178.557 176.300 0.025 0.000 1.110 184 R CA 1.162 57.272 56.100 0.018 0.000 0.988 184 R CB -0.501 29.826 30.300 0.046 0.000 0.871 184 R HN 0.372 nan 8.270 nan 0.000 0.458 185 A N 1.408 124.229 122.820 0.001 0.000 1.978 185 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 185 A C 2.095 179.674 177.584 -0.008 0.000 1.170 185 A CA 1.231 53.255 52.037 -0.021 0.000 0.636 185 A CB -0.462 18.504 19.000 -0.057 0.000 0.810 185 A HN 0.185 nan 8.150 nan 0.000 0.448 186 L N -0.293 120.930 121.223 -0.001 0.000 1.988 186 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 186 L C -0.267 176.602 176.870 -0.003 0.000 1.071 186 L CA 1.589 56.426 54.840 -0.006 0.000 0.744 186 L CB -1.695 40.350 42.059 -0.023 0.000 0.893 186 L HN 0.267 nan 8.230 nan 0.000 0.433 187 P HA -0.130 nan 4.420 nan 0.000 0.219 187 P C 1.886 179.202 177.300 0.026 0.000 1.150 187 P CA 1.469 64.576 63.100 0.011 0.000 0.814 187 P CB 0.047 31.754 31.700 0.012 0.000 0.787 188 I N -0.873 119.724 120.570 0.045 0.000 2.179 188 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 188 I C 2.738 178.887 176.117 0.054 0.000 1.088 188 I CA 1.611 62.957 61.300 0.077 0.000 1.357 188 I CB -0.596 37.492 38.000 0.147 0.000 1.051 188 I HN -0.134 nan 8.210 nan 0.000 0.409 189 M N 0.202 119.814 119.600 0.019 0.000 2.132 189 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 189 M C 2.599 178.897 176.300 -0.003 0.000 1.065 189 M CA 1.751 57.049 55.300 -0.005 0.000 1.122 189 M CB -0.521 32.055 32.600 -0.039 0.000 1.365 189 M HN 0.304 nan 8.290 nan 0.000 0.411 190 A N 0.752 123.572 122.820 0.000 0.000 1.948 190 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 190 A C 2.316 179.906 177.584 0.009 0.000 1.177 190 A CA 1.994 54.033 52.037 0.003 0.000 0.636 190 A CB -1.559 17.444 19.000 0.005 0.000 0.815 190 A HN 0.571 nan 8.150 nan 0.000 0.449 191 G N -0.423 108.388 108.800 0.017 0.000 2.470 191 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.220 191 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.220 191 G C 1.388 176.299 174.900 0.019 0.000 1.121 191 G CA 0.916 46.029 45.100 0.020 0.000 0.766 191 G HN 0.481 nan 8.290 nan 0.000 0.553 192 L N -0.183 121.051 121.223 0.018 0.000 2.376 192 L HA 0.203 4.542 4.340 -0.001 0.000 0.219 192 L C 2.159 179.032 176.870 0.004 0.000 1.133 192 L CA 0.717 55.565 54.840 0.014 0.000 0.816 192 L CB -0.022 42.042 42.059 0.009 0.000 0.933 192 L HN 0.390 nan 8.230 nan 0.000 0.449 193 G N -0.677 108.124 108.800 0.003 0.000 2.168 193 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.197 193 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.197 193 G C 0.133 175.032 174.900 -0.002 0.000 0.997 193 G CA -0.173 44.928 45.100 0.002 0.000 0.658 193 G HN 0.484 nan 8.290 nan 0.000 0.513 194 A N 0.177 122.990 122.820 -0.011 0.000 2.340 194 A HA 0.907 5.227 4.320 -0.001 0.000 0.331 194 A C -2.493 175.081 177.584 -0.017 0.000 1.140 194 A CA -1.656 50.369 52.037 -0.020 0.000 0.801 194 A CB 1.352 20.328 19.000 -0.041 0.000 1.234 194 A HN 0.048 nan 8.150 nan 0.000 0.469 195 P HA 0.235 nan 4.420 nan 0.000 0.266 195 P C -0.751 176.528 177.300 -0.036 0.000 1.195 195 P CA 0.109 63.213 63.100 0.007 0.000 0.768 195 P CB 0.635 32.364 31.700 0.049 0.000 0.838 196 V N 5.053 124.953 119.914 -0.023 0.000 2.435 196 V HA 0.335 4.454 4.120 -0.001 0.000 0.290 196 V C 0.239 176.301 176.094 -0.053 0.000 1.030 196 V CA -0.501 61.769 62.300 -0.050 0.000 0.881 196 V CB 1.336 33.137 31.823 -0.036 0.000 0.983 196 V HN 0.356 nan 8.190 nan 0.000 0.445 197 I N 4.524 125.041 120.570 -0.088 0.000 2.441 197 I HA 0.406 4.575 4.170 -0.001 0.000 0.295 197 I C -0.552 175.508 176.117 -0.094 0.000 0.994 197 I CA -0.540 60.708 61.300 -0.086 0.000 1.144 197 I CB 1.527 39.467 38.000 -0.100 0.000 1.314 197 I HN 0.527 nan 8.210 nan 0.000 0.445 198 F N 5.300 125.058 119.950 -0.320 0.000 2.385 198 F HA 0.285 4.811 4.527 -0.001 0.000 0.360 198 F C 0.426 176.190 175.800 -0.061 0.000 1.122 198 F CA -0.559 57.269 58.000 -0.286 0.000 1.090 198 F CB 0.647 39.351 39.000 -0.493 0.000 1.150 198 F HN 0.393 nan 8.300 nan 0.000 0.472 199 D N 5.352 125.416 120.400 -0.561 0.000 2.453 199 D HA 0.254 4.893 4.640 -0.001 0.000 0.223 199 D C 0.821 176.914 176.300 -0.345 0.000 1.183 199 D CA 0.224 54.075 54.000 -0.249 0.000 0.933 199 D CB 1.263 41.877 40.800 -0.310 0.000 1.038 199 D HN 0.676 nan 8.370 nan 0.000 0.513 200 A N 2.839 125.711 122.820 0.086 0.000 1.930 200 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 200 A C 2.049 179.707 177.584 0.122 0.000 1.175 200 A CA 1.896 54.082 52.037 0.249 0.000 0.627 200 A CB -0.560 18.723 19.000 0.472 0.000 0.815 200 A HN 0.593 nan 8.150 nan 0.000 0.443 201 T N -2.717 111.886 114.554 0.082 0.000 2.857 201 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 201 T C 1.649 176.286 174.700 -0.105 0.000 1.048 201 T CA 1.638 63.725 62.100 -0.022 0.000 1.139 201 T CB -0.571 68.251 68.868 -0.077 0.000 0.874 201 T HN 0.660 nan 8.240 nan 0.000 0.455 202 H N 0.796 119.888 119.070 0.037 0.000 2.512 202 H HA 0.279 4.834 4.556 -0.001 0.000 0.279 202 H C 2.468 177.766 175.328 -0.051 0.000 0.999 202 H CA 0.888 56.928 56.048 -0.013 0.000 1.283 202 H CB 0.076 29.804 29.762 -0.056 0.000 1.421 202 H HN 0.282 nan 8.280 nan 0.000 0.554 203 S N 0.269 115.966 115.700 -0.004 0.000 2.447 203 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 203 S C 2.125 176.751 174.600 0.044 0.000 1.006 203 S CA 1.088 59.262 58.200 -0.044 0.000 0.957 203 S CB -0.064 63.036 63.200 -0.167 0.000 0.773 203 S HN 0.450 nan 8.310 nan 0.000 0.507 204 V N -0.801 119.163 119.914 0.083 0.000 3.608 204 V HA 0.192 4.311 4.120 -0.001 0.000 0.269 204 V C 0.540 176.699 176.094 0.108 0.000 1.245 204 V CA -0.107 62.264 62.300 0.117 0.000 1.138 204 V CB -0.809 31.119 31.823 0.176 0.000 0.841 204 V HN 0.275 nan 8.190 nan 0.000 0.451 205 Q N 1.600 121.456 119.800 0.094 0.000 2.333 205 Q HA 0.076 4.415 4.340 -0.001 0.000 0.299 205 Q C -0.218 175.836 176.000 0.090 0.000 1.067 205 Q CA 0.769 56.630 55.803 0.097 0.000 0.943 205 Q CB 0.274 29.081 28.738 0.114 0.000 1.233 205 Q HN 0.649 nan 8.270 nan 0.000 0.401 206 Q N 3.878 123.730 119.800 0.087 0.000 2.509 206 Q HA 0.283 4.622 4.340 -0.001 0.000 0.236 206 Q C -2.187 173.856 176.000 0.071 0.000 1.073 206 Q CA -1.898 53.955 55.803 0.082 0.000 0.867 206 Q CB 0.781 29.567 28.738 0.080 0.000 1.181 206 Q HN 0.353 nan 8.270 nan 0.000 0.526 207 P HA 0.068 nan 4.420 nan 0.000 0.267 207 P C 0.497 177.827 177.300 0.049 0.000 1.205 207 P CA 0.704 63.841 63.100 0.061 0.000 0.765 207 P CB 0.692 32.433 31.700 0.068 0.000 0.828 218 R N 0.428 120.943 120.500 0.024 0.000 2.193 218 R HA 0.176 4.515 4.340 -0.001 0.000 0.229 218 R C 2.306 178.580 176.300 -0.043 0.000 1.110 218 R CA 2.616 58.721 56.100 0.008 0.000 0.988 218 R CB -1.619 28.678 30.300 -0.004 0.000 0.871 218 R HN 1.325 nan 8.270 nan 0.000 0.458 219 E N -0.149 119.957 120.200 -0.156 0.000 2.187 219 E HA -0.144 4.205 4.350 -0.001 0.000 0.199 219 E C 1.594 177.961 176.600 -0.389 0.000 1.004 219 E CA 1.496 57.689 56.400 -0.346 0.000 0.813 219 E CB -0.618 28.712 29.700 -0.616 0.000 0.736 219 E HN 0.798 nan 8.360 nan 0.000 0.468 220 F N -0.862 119.108 119.950 0.034 0.000 2.695 220 F HA 0.228 4.755 4.527 -0.001 0.000 0.303 220 F C 2.083 177.919 175.800 0.060 0.000 1.091 220 F CA -0.496 57.528 58.000 0.040 0.000 1.300 220 F CB 0.465 39.490 39.000 0.042 0.000 1.071 220 F HN 0.066 nan 8.300 nan 0.000 0.578 221 V N 0.094 120.114 119.914 0.177 0.000 2.295 221 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 221 V C 2.477 178.655 176.094 0.140 0.000 1.049 221 V CA 2.299 64.697 62.300 0.163 0.000 1.024 221 V CB -0.412 31.471 31.823 0.101 0.000 0.648 221 V HN 0.361 nan 8.190 nan 0.000 0.447 222 E N -0.111 120.138 120.200 0.081 0.000 2.077 222 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 222 E C 2.196 178.833 176.600 0.062 0.000 0.989 222 E CA 1.914 58.343 56.400 0.048 0.000 0.800 222 E CB -0.165 29.551 29.700 0.027 0.000 0.746 222 E HN 0.639 nan 8.360 nan 0.000 0.452 223 T N 1.597 116.214 114.554 0.106 0.000 2.635 223 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 223 T C 1.876 176.613 174.700 0.061 0.000 1.040 223 T CA 1.555 63.717 62.100 0.103 0.000 1.156 223 T CB -0.268 68.728 68.868 0.214 0.000 0.863 223 T HN 0.175 nan 8.240 nan 0.000 0.430 224 L N 0.585 121.886 121.223 0.131 0.000 2.093 224 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 224 L C 3.105 179.981 176.870 0.009 0.000 1.085 224 L CA 1.138 56.052 54.840 0.123 0.000 0.755 224 L CB -0.793 41.474 42.059 0.346 0.000 0.904 224 L HN 0.262 nan 8.230 nan 0.000 0.435 225 A N 0.435 123.340 122.820 0.143 0.000 1.877 225 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 225 A C 2.385 179.960 177.584 -0.015 0.000 1.186 225 A CA 1.531 53.651 52.037 0.139 0.000 0.620 225 A CB -0.474 18.490 19.000 -0.059 0.000 0.822 225 A HN 0.302 nan 8.150 nan 0.000 0.443 226 R N -0.477 119.963 120.500 -0.099 0.000 2.083 226 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 226 R C 2.504 178.600 176.300 -0.340 0.000 1.137 226 R CA 1.334 57.283 56.100 -0.253 0.000 0.951 226 R CB -0.531 29.612 30.300 -0.261 0.000 0.851 226 R HN 0.522 nan 8.270 nan 0.000 0.434 227 A N 1.208 123.876 122.820 -0.254 0.000 1.883 227 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 227 A C 2.387 179.806 177.584 -0.275 0.000 1.186 227 A CA 1.858 53.743 52.037 -0.254 0.000 0.624 227 A CB -0.825 18.057 19.000 -0.197 0.000 0.822 227 A HN 0.423 nan 8.150 nan 0.000 0.444 228 A N -0.883 121.707 122.820 -0.383 0.000 1.877 228 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 228 A C 2.346 179.814 177.584 -0.192 0.000 1.186 228 A CA 1.804 53.543 52.037 -0.498 0.000 0.620 228 A CB -1.173 17.075 19.000 -1.253 0.000 0.822 228 A HN 0.812 nan 8.150 nan 0.000 0.443 229 V N -0.155 119.787 119.914 0.046 0.000 2.407 229 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 229 V C 2.752 178.863 176.094 0.028 0.000 1.055 229 V CA 2.319 64.715 62.300 0.160 0.000 1.049 229 V CB -0.704 31.310 31.823 0.317 0.000 0.662 229 V HN 0.597 nan 8.190 nan 0.000 0.455 230 A N -0.785 121.978 122.820 -0.095 0.000 1.969 230 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 230 A C 2.297 179.845 177.584 -0.059 0.000 1.169 230 A CA 1.885 53.866 52.037 -0.093 0.000 0.635 230 A CB -0.585 18.276 19.000 -0.230 0.000 0.810 230 A HN 0.445 nan 8.150 nan 0.000 0.445 231 V N -0.774 119.087 119.914 -0.089 0.000 2.307 231 V HA 0.207 4.326 4.120 -0.001 0.000 0.245 231 V C 1.364 177.435 176.094 -0.039 0.000 1.045 231 V CA 1.375 63.634 62.300 -0.068 0.000 1.024 231 V CB -1.424 30.342 31.823 -0.095 0.000 0.651 231 V HN 1.277 nan 8.190 nan 0.000 0.449 232 G N 0.005 108.783 108.800 -0.037 0.000 3.305 232 G HA2 0.252 4.211 3.960 -0.001 0.000 0.649 232 G HA3 0.252 4.211 3.960 -0.001 0.000 0.649 232 G C -0.993 173.890 174.900 -0.029 0.000 1.255 232 G CA -0.354 44.739 45.100 -0.011 0.000 1.137 232 G HN 1.114 nan 8.290 nan 0.000 0.535 233 V N 0.099 119.998 119.914 -0.025 0.000 3.007 233 V HA 0.943 5.063 4.120 -0.001 0.000 0.311 233 V C 1.077 177.177 176.094 0.009 0.000 1.120 233 V CA 0.008 62.275 62.300 -0.054 0.000 0.980 233 V CB 1.361 33.062 31.823 -0.203 0.000 1.033 233 V HN 2.262 nan 8.190 nan 0.000 0.429 234 A N 2.277 125.121 122.820 0.040 0.000 1.969 234 A HA 0.630 4.949 4.320 -0.001 0.000 0.218 234 A C 1.273 178.980 177.584 0.204 0.000 1.169 234 A CA 1.501 53.617 52.037 0.133 0.000 0.635 234 A CB -0.614 18.497 19.000 0.183 0.000 0.810 234 A HN 2.153 nan 8.150 nan 0.000 0.445 235 G N -3.038 105.841 108.800 0.132 0.000 2.559 235 G HA2 0.500 4.460 3.960 -0.001 0.000 0.291 235 G HA3 0.500 4.460 3.960 -0.001 0.000 0.291 235 G C -1.579 173.306 174.900 -0.025 0.000 1.424 235 G CA -0.680 44.544 45.100 0.207 0.000 0.786 235 G HN 0.021 nan 8.290 nan 0.000 0.485 236 F N -0.038 120.057 119.950 0.241 0.000 2.495 236 F HA 0.675 5.201 4.527 -0.001 0.000 0.327 236 F C -0.559 175.389 175.800 0.247 0.000 1.103 236 F CA -0.736 57.411 58.000 0.245 0.000 0.949 236 F CB 2.381 41.494 39.000 0.188 0.000 1.142 236 F HN 0.401 nan 8.300 nan 0.000 0.457 237 F N 5.545 125.638 119.950 0.238 0.000 2.449 237 F HA 0.768 5.294 4.527 -0.001 0.000 0.342 237 F C -1.255 174.627 175.800 0.137 0.000 1.127 237 F CA -0.683 57.392 58.000 0.125 0.000 0.975 237 F CB 0.607 39.622 39.000 0.025 0.000 1.146 237 F HN 0.247 nan 8.300 nan 0.000 0.444 238 I N 5.795 126.294 120.570 -0.120 0.000 2.571 238 I HA 0.225 4.395 4.170 -0.001 0.000 0.289 238 I C -0.967 175.011 176.117 -0.232 0.000 1.115 238 I CA -0.731 60.544 61.300 -0.041 0.000 1.045 238 I CB 2.150 40.166 38.000 0.027 0.000 1.238 238 I HN 0.515 nan 8.210 nan 0.000 0.424 239 E N 3.731 123.837 120.200 -0.158 0.000 2.283 239 E HA 0.435 4.785 4.350 -0.001 0.000 0.278 239 E C -0.506 176.058 176.600 -0.060 0.000 1.027 239 E CA -0.139 56.177 56.400 -0.140 0.000 0.843 239 E CB 2.191 31.836 29.700 -0.092 0.000 1.062 239 E HN 0.482 nan 8.360 nan 0.000 0.401 240 T N 2.243 116.781 114.554 -0.027 0.000 2.894 240 T HA 0.273 4.622 4.350 -0.001 0.000 0.309 240 T C -1.697 173.080 174.700 0.128 0.000 1.208 240 T CA -0.583 61.534 62.100 0.028 0.000 1.016 240 T CB 1.370 70.231 68.868 -0.011 0.000 1.192 240 T HN 0.511 nan 8.240 nan 0.000 0.491 241 H N 2.013 121.098 119.070 0.024 0.000 3.037 241 H HA 0.283 4.838 4.556 -0.001 0.000 0.355 241 H C 0.535 175.904 175.328 0.069 0.000 1.263 241 H CA -0.485 55.608 56.048 0.076 0.000 1.129 241 H CB 2.394 32.203 29.762 0.079 0.000 1.861 241 H HN 0.820 nan 8.280 nan 0.000 0.546 242 E N 1.577 121.588 120.200 -0.315 0.000 2.208 242 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 242 E C -0.251 176.371 176.600 0.038 0.000 0.988 242 E CA 1.043 57.376 56.400 -0.112 0.000 0.828 242 E CB 0.373 30.000 29.700 -0.122 0.000 0.763 242 E HN 0.413 nan 8.360 nan 0.000 0.478 243 D N 0.378 120.922 120.400 0.239 0.000 2.621 243 D HA 0.228 4.867 4.640 -0.001 0.000 0.274 243 D C -2.246 174.243 176.300 0.315 0.000 1.215 243 D CA -2.204 51.950 54.000 0.256 0.000 0.810 243 D CB 1.300 42.209 40.800 0.182 0.000 1.248 243 D HN -0.199 nan 8.370 nan 0.000 0.517 244 P HA -0.027 nan 4.420 nan 0.000 0.223 244 P C 0.530 177.827 177.300 -0.004 0.000 1.144 244 P CA 0.864 64.009 63.100 0.076 0.000 0.783 244 P CB 0.443 32.184 31.700 0.069 0.000 0.771 245 D N -1.243 119.171 120.400 0.022 0.000 2.224 245 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 245 D C 0.745 177.036 176.300 -0.015 0.000 0.965 245 D CA 0.817 54.819 54.000 0.002 0.000 0.852 245 D CB -0.280 40.528 40.800 0.014 0.000 0.947 245 D HN 0.101 nan 8.370 nan 0.000 0.494 246 N N -0.000 118.693 118.700 -0.011 0.000 2.328 246 N HA 0.297 5.036 4.740 -0.001 0.000 0.247 246 N C -0.510 174.945 175.510 -0.092 0.000 1.165 246 N CA -0.117 52.918 53.050 -0.024 0.000 0.873 246 N CB 0.784 39.281 38.487 0.016 0.000 1.125 246 N HN 0.037 nan 8.380 nan 0.000 0.513 254 M N 2.108 121.698 119.600 -0.017 0.000 2.233 254 M HA 0.519 4.999 4.480 -0.001 0.000 0.350 254 M C -0.099 176.210 176.300 0.015 0.000 1.176 254 M CA -0.543 54.754 55.300 -0.004 0.000 1.150 254 M CB 1.711 34.325 32.600 0.024 0.000 1.530 254 M HN 0.365 nan 8.290 nan 0.000 0.459 255 V N 4.679 124.600 119.914 0.012 0.000 2.521 255 V HA 0.118 4.238 4.120 -0.001 0.000 0.286 255 V C -2.001 174.110 176.094 0.028 0.000 1.034 255 V CA -1.354 60.954 62.300 0.014 0.000 1.045 255 V CB 0.151 31.976 31.823 0.004 0.000 0.974 255 V HN 0.642 nan 8.190 nan 0.000 0.480 256 P HA 0.050 nan 4.420 nan 0.000 0.265 256 P C 0.850 178.159 177.300 0.016 0.000 1.193 256 P CA -0.054 63.067 63.100 0.035 0.000 0.765 256 P CB 0.582 32.298 31.700 0.026 0.000 0.823 257 I N 3.443 124.019 120.570 0.011 0.000 2.335 257 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 257 I C 1.358 177.468 176.117 -0.011 0.000 1.129 257 I CA 1.918 63.213 61.300 -0.008 0.000 1.402 257 I CB -0.572 37.413 38.000 -0.025 0.000 1.069 257 I HN 0.335 nan 8.210 nan 0.000 0.424 258 D N -0.671 119.725 120.400 -0.007 0.000 2.348 258 D HA -0.170 4.469 4.640 -0.001 0.000 0.216 258 D C 1.566 177.861 176.300 -0.010 0.000 0.970 258 D CA 0.831 54.826 54.000 -0.008 0.000 0.889 258 D CB -0.427 40.370 40.800 -0.005 0.000 0.912 258 D HN 0.229 nan 8.370 nan 0.000 0.524 259 K N -0.361 120.033 120.400 -0.009 0.000 2.393 259 K HA 0.189 4.508 4.320 -0.001 0.000 0.193 259 K C 1.752 178.341 176.600 -0.019 0.000 1.026 259 K CA 0.012 56.291 56.287 -0.013 0.000 1.064 259 K CB 0.008 32.502 32.500 -0.010 0.000 0.833 259 K HN 0.249 nan 8.250 nan 0.000 0.521 260 M N 0.573 120.161 119.600 -0.021 0.000 2.132 260 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 260 M C -0.771 175.510 176.300 -0.032 0.000 1.065 260 M CA 1.376 56.659 55.300 -0.029 0.000 1.122 260 M CB -1.815 30.769 32.600 -0.028 0.000 1.365 260 M HN -0.138 nan 8.290 nan 0.000 0.411 261 P HA -0.052 nan 4.420 nan 0.000 0.216 261 P C 1.356 178.638 177.300 -0.029 0.000 1.153 261 P CA 1.871 64.955 63.100 -0.026 0.000 0.848 261 P CB -0.216 31.471 31.700 -0.021 0.000 0.787 262 A N -0.548 122.256 122.820 -0.027 0.000 1.902 262 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 262 A C 2.154 179.719 177.584 -0.031 0.000 1.181 262 A CA 1.581 53.602 52.037 -0.027 0.000 0.623 262 A CB -1.684 17.303 19.000 -0.021 0.000 0.818 262 A HN 0.158 nan 8.150 nan 0.000 0.443 263 L N -0.161 121.041 121.223 -0.036 0.000 1.994 263 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 263 L C 2.305 179.131 176.870 -0.073 0.000 1.071 263 L CA 1.750 56.560 54.840 -0.050 0.000 0.745 263 L CB -0.629 41.395 42.059 -0.060 0.000 0.892 263 L HN 0.398 nan 8.230 nan 0.000 0.431 264 L N -0.532 120.647 121.223 -0.074 0.000 2.079 264 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 264 L C 2.609 179.448 176.870 -0.053 0.000 1.081 264 L CA 1.732 56.526 54.840 -0.076 0.000 0.752 264 L CB -0.626 41.401 42.059 -0.053 0.000 0.896 264 L HN 0.459 nan 8.230 nan 0.000 0.433 265 E N 0.512 120.686 120.200 -0.044 0.000 2.077 265 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 265 E C 2.158 178.723 176.600 -0.058 0.000 0.989 265 E CA 1.246 57.619 56.400 -0.045 0.000 0.800 265 E CB 0.158 29.832 29.700 -0.043 0.000 0.746 265 E HN 0.394 nan 8.360 nan 0.000 0.452 266 K N 0.149 120.518 120.400 -0.052 0.000 2.026 266 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 266 K C 2.256 178.867 176.600 0.019 0.000 1.048 266 K CA 1.307 57.562 56.287 -0.053 0.000 0.929 266 K CB -0.132 32.382 32.500 0.023 0.000 0.713 266 K HN 0.195 nan 8.250 nan 0.000 0.439 267 L N 0.392 121.635 121.223 0.032 0.000 2.093 267 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 267 L C 2.516 179.440 176.870 0.090 0.000 1.085 267 L CA 1.041 55.922 54.840 0.068 0.000 0.755 267 L CB -0.375 41.576 42.059 -0.180 0.000 0.904 267 L HN 0.236 nan 8.230 nan 0.000 0.435 268 M N -0.457 119.157 119.600 0.024 0.000 2.159 268 M HA -0.192 4.288 4.480 -0.001 0.000 0.263 268 M C 2.520 178.825 176.300 0.008 0.000 1.063 268 M CA 1.839 57.154 55.300 0.025 0.000 1.110 268 M CB -0.440 32.159 32.600 -0.002 0.000 1.374 268 M HN 0.342 nan 8.290 nan 0.000 0.411 269 A N 0.065 122.849 122.820 -0.061 0.000 1.873 269 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 269 A C 1.795 179.310 177.584 -0.116 0.000 1.186 269 A CA 1.451 53.402 52.037 -0.144 0.000 0.616 269 A CB -0.914 17.916 19.000 -0.283 0.000 0.823 269 A HN 0.387 nan 8.150 nan 0.000 0.442 270 F N 0.228 120.176 119.950 -0.003 0.000 2.171 270 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 270 F C 2.070 177.882 175.800 0.020 0.000 1.090 270 F CA 1.562 59.566 58.000 0.006 0.000 1.293 270 F CB -0.716 38.286 39.000 0.004 0.000 1.013 270 F HN 0.322 nan 8.300 nan 0.000 0.486 271 D N -0.221 120.308 120.400 0.215 0.000 2.149 271 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 271 D C 2.334 178.693 176.300 0.097 0.000 0.990 271 D CA 1.024 55.114 54.000 0.149 0.000 0.839 271 D CB 0.015 40.899 40.800 0.139 0.000 0.948 271 D HN -0.111 nan 8.370 nan 0.000 0.460 272 R N 0.050 120.592 120.500 0.070 0.000 2.081 272 R HA 0.017 4.356 4.340 -0.001 0.000 0.235 272 R C 2.218 178.545 176.300 0.045 0.000 1.131 272 R CA 1.107 57.232 56.100 0.042 0.000 0.960 272 R CB -0.511 29.798 30.300 0.016 0.000 0.856 272 R HN 0.313 nan 8.270 nan 0.000 0.436 273 I N -0.224 120.383 120.570 0.061 0.000 2.163 273 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 273 I C 2.314 178.470 176.117 0.065 0.000 1.081 273 I CA 1.265 62.603 61.300 0.063 0.000 1.353 273 I CB -0.525 37.528 38.000 0.088 0.000 1.054 273 I HN 0.250 nan 8.210 nan 0.000 0.407 274 A N 0.747 123.618 122.820 0.085 0.000 1.917 274 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 274 A C 2.184 179.797 177.584 0.048 0.000 1.182 274 A CA 1.651 53.727 52.037 0.064 0.000 0.633 274 A CB -0.372 18.671 19.000 0.072 0.000 0.819 274 A HN 0.242 nan 8.150 nan 0.000 0.448 275 K N -0.396 120.035 120.400 0.051 0.000 2.432 275 K HA 0.178 4.497 4.320 -0.001 0.000 0.196 275 K C 1.679 178.297 176.600 0.030 0.000 1.038 275 K CA 0.930 57.240 56.287 0.039 0.000 0.986 275 K CB -0.291 32.234 32.500 0.041 0.000 0.782 275 K HN 0.476 nan 8.250 nan 0.000 0.485 276 A N 0.559 123.397 122.820 0.030 0.000 2.195 276 A HA 0.191 4.510 4.320 -0.001 0.000 0.210 276 A C 1.104 178.700 177.584 0.020 0.000 1.165 276 A CA -0.009 52.042 52.037 0.023 0.000 0.806 276 A CB 0.078 19.090 19.000 0.021 0.000 0.847 276 A HN 0.059 nan 8.150 nan 0.000 0.482 277 L N 0.000 121.237 121.223 0.023 0.000 2.949 277 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 277 L CA 0.000 54.852 54.840 0.019 0.000 0.813 277 L CB 0.000 42.072 42.059 0.021 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502