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 1r1n_1_G DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 I N -2.819 117.742 120.570 -0.014 0.000 2.865 2 I HA 0.721 4.920 4.170 0.049 0.000 0.302 2 I C -0.748 175.359 176.117 -0.018 0.000 1.140 2 I CA -0.701 60.595 61.300 -0.006 0.000 1.021 2 I CB 2.615 40.614 38.000 -0.003 0.000 1.233 2 I HN 0.076 nan 8.210 nan 0.000 0.427 3 T N 3.968 118.539 114.554 0.029 0.000 2.832 3 T HA 0.419 4.799 4.350 0.049 0.000 0.313 3 T C -0.176 174.610 174.700 0.143 0.000 1.035 3 T CA -0.315 61.832 62.100 0.079 0.000 0.950 3 T CB 0.852 69.796 68.868 0.126 0.000 0.984 3 T HN 0.370 nan 8.240 nan 0.000 0.486 4 V N 4.696 124.673 119.914 0.106 0.000 2.432 4 V HA 0.249 4.398 4.120 0.049 0.000 0.275 4 V C -0.474 175.844 176.094 0.373 0.000 1.043 4 V CA -0.841 61.577 62.300 0.197 0.000 0.925 4 V CB 0.407 32.241 31.823 0.018 0.000 0.985 4 V HN 0.686 nan 8.190 nan 0.000 0.466 5 Y N 4.109 124.547 120.300 0.231 0.000 2.486 5 Y HA 0.242 4.820 4.550 0.047 0.000 0.348 5 Y C 0.617 176.726 175.900 0.348 0.000 1.000 5 Y CA -0.581 57.693 58.100 0.290 0.000 1.253 5 Y CB 0.341 39.022 38.460 0.368 0.000 1.140 5 Y HN 0.695 nan 8.280 nan 0.000 0.526 6 N N 1.513 120.395 118.700 0.304 0.000 2.419 6 N HA 0.385 5.154 4.740 0.049 0.000 0.277 6 N C 0.701 176.268 175.510 0.096 0.000 1.006 6 N CA 0.039 53.229 53.050 0.234 0.000 0.923 6 N CB 1.288 39.904 38.487 0.215 0.000 1.140 6 N HN 0.719 nan 8.380 nan 0.000 0.488 7 G N 1.926 110.693 108.800 -0.054 0.000 2.748 7 G HA2 -0.018 3.971 3.960 0.049 0.000 0.204 7 G HA3 -0.018 3.971 3.960 0.049 0.000 0.204 7 G C 0.492 175.264 174.900 -0.213 0.000 1.095 7 G CA 0.007 45.044 45.100 -0.106 0.000 0.775 7 G HN 0.472 nan 8.290 nan 0.000 0.531 8 Q N 0.155 119.725 119.800 -0.383 0.000 3.026 8 Q HA 0.027 4.396 4.340 0.049 0.000 0.195 8 Q C -0.430 175.451 176.000 -0.199 0.000 1.160 8 Q CA -0.071 55.476 55.803 -0.426 0.000 1.225 8 Q CB -0.008 28.235 28.738 -0.824 0.000 1.328 8 Q HN 0.551 nan 8.270 nan 0.000 0.696 9 H N 0.409 119.332 119.070 -0.245 0.000 2.767 9 H HA 0.025 4.610 4.556 0.047 0.000 0.316 9 H C 0.963 176.255 175.328 -0.061 0.000 1.059 9 H CA -0.025 55.934 56.048 -0.148 0.000 1.461 9 H CB 0.605 30.260 29.762 -0.178 0.000 1.475 9 H HN 0.405 nan 8.280 nan 0.000 0.531 10 K N 3.169 123.687 120.400 0.197 0.000 2.032 10 K HA -0.284 4.065 4.320 0.049 0.000 0.218 10 K C 1.566 178.288 176.600 0.202 0.000 1.054 10 K CA 2.356 58.750 56.287 0.180 0.000 0.941 10 K CB -0.003 32.572 32.500 0.124 0.000 0.720 10 K HN 0.750 nan 8.250 nan 0.000 0.449 11 E N -0.112 120.237 120.200 0.249 0.000 2.204 11 E HA -0.135 4.244 4.350 0.049 0.000 0.194 11 E C 1.880 178.497 176.600 0.029 0.000 0.989 11 E CA 0.858 57.306 56.400 0.079 0.000 0.824 11 E CB 0.013 29.704 29.700 -0.014 0.000 0.756 11 E HN 0.384 nan 8.360 nan 0.000 0.477 12 A N 1.059 123.884 122.820 0.009 0.000 1.903 12 A HA 0.156 4.506 4.320 0.049 0.000 0.213 12 A C 2.305 179.985 177.584 0.160 0.000 1.185 12 A CA 1.031 53.081 52.037 0.022 0.000 0.628 12 A CB -0.287 18.681 19.000 -0.052 0.000 0.830 12 A HN 0.260 nan 8.150 nan 0.000 0.446 13 A N -0.491 122.460 122.820 0.219 0.000 1.968 13 A HA -0.145 4.204 4.320 0.049 0.000 0.217 13 A C 2.157 179.928 177.584 0.313 0.000 1.169 13 A CA 1.695 53.983 52.037 0.419 0.000 0.638 13 A CB -0.478 18.745 19.000 0.371 0.000 0.812 13 A HN 0.644 nan 8.150 nan 0.000 0.446 14 Q N -0.458 119.466 119.800 0.206 0.000 2.123 14 Q HA -0.025 4.345 4.340 0.049 0.000 0.199 14 Q C 2.102 178.196 176.000 0.158 0.000 0.966 14 Q CA 1.400 57.299 55.803 0.161 0.000 0.845 14 Q CB -0.339 28.470 28.738 0.117 0.000 0.907 14 Q HN 0.556 nan 8.270 nan 0.000 0.439 15 A N 0.087 122.995 122.820 0.148 0.000 1.877 15 A HA -0.112 4.237 4.320 0.049 0.000 0.216 15 A C 2.100 179.802 177.584 0.197 0.000 1.186 15 A CA 1.547 53.667 52.037 0.139 0.000 0.620 15 A CB -0.678 18.385 19.000 0.104 0.000 0.822 15 A HN 0.299 nan 8.150 nan 0.000 0.443 16 V N -0.396 119.660 119.914 0.236 0.000 3.305 16 V HA -0.067 4.083 4.120 0.049 0.000 0.269 16 V C 2.547 178.911 176.094 0.449 0.000 1.157 16 V CA 1.407 63.895 62.300 0.313 0.000 1.157 16 V CB -0.976 30.992 31.823 0.241 0.000 0.772 16 V HN 0.623 nan 8.190 nan 0.000 0.498 17 A N -0.291 122.737 122.820 0.346 0.000 1.887 17 A HA -0.056 4.293 4.320 0.049 0.000 0.210 17 A C 2.011 179.728 177.584 0.222 0.000 1.221 17 A CA 0.927 53.150 52.037 0.309 0.000 0.635 17 A CB -0.357 18.750 19.000 0.178 0.000 0.881 17 A HN 0.438 nan 8.150 nan 0.000 0.456 18 D N 0.691 121.188 120.400 0.161 0.000 2.182 18 D HA -0.107 4.562 4.640 0.049 0.000 0.201 18 D C 1.969 178.339 176.300 0.116 0.000 0.986 18 D CA 1.431 55.492 54.000 0.100 0.000 0.847 18 D CB -0.167 40.685 40.800 0.086 0.000 0.942 18 D HN 0.429 nan 8.370 nan 0.000 0.467 19 A N -0.090 122.857 122.820 0.212 0.000 2.168 19 A HA -0.101 4.248 4.320 0.049 0.000 0.215 19 A C 1.720 179.443 177.584 0.231 0.000 1.152 19 A CA 0.479 52.688 52.037 0.287 0.000 0.716 19 A CB -0.390 18.856 19.000 0.410 0.000 0.794 19 A HN 0.196 nan 8.150 nan 0.000 0.465 20 F N 0.009 119.864 119.950 -0.158 0.000 2.383 20 F HA 0.091 4.650 4.527 0.052 0.000 0.287 20 F C 2.223 177.800 175.800 -0.372 0.000 1.069 20 F CA 1.619 59.191 58.000 -0.714 0.000 1.402 20 F CB -0.580 38.152 39.000 -0.446 0.000 1.116 20 F HN 0.128 nan 8.300 nan 0.000 0.549 21 T N 1.364 115.758 114.554 -0.267 0.000 2.614 21 T HA -0.194 4.185 4.350 0.049 0.000 0.263 21 T C 2.110 176.660 174.700 -0.249 0.000 1.055 21 T CA 1.848 63.755 62.100 -0.321 0.000 1.162 21 T CB -0.453 68.323 68.868 -0.153 0.000 0.863 21 T HN 0.199 nan 8.240 nan 0.000 0.414 22 R N 1.160 121.583 120.500 -0.128 0.000 2.154 22 R HA -0.151 4.219 4.340 0.049 0.000 0.248 22 R C 2.171 178.413 176.300 -0.095 0.000 1.155 22 R CA 1.693 57.744 56.100 -0.082 0.000 0.979 22 R CB -0.370 29.917 30.300 -0.023 0.000 0.869 22 R HN 0.398 nan 8.270 nan 0.000 0.452 23 A N -0.734 122.008 122.820 -0.129 0.000 2.132 23 A HA 0.003 4.353 4.320 0.049 0.000 0.213 23 A C 1.665 179.150 177.584 -0.165 0.000 1.154 23 A CA 1.111 53.088 52.037 -0.100 0.000 0.753 23 A CB 0.137 19.124 19.000 -0.022 0.000 0.826 23 A HN 0.592 nan 8.150 nan 0.000 0.469 24 T N -6.862 107.505 114.554 -0.312 0.000 3.016 24 T HA 0.440 4.819 4.350 0.049 0.000 0.271 24 T C 1.455 175.981 174.700 -0.290 0.000 0.968 24 T CA 1.039 62.944 62.100 -0.325 0.000 0.891 24 T CB 0.477 69.020 68.868 -0.541 0.000 1.149 24 T HN 1.567 nan 8.240 nan 0.000 0.524 25 G N 2.180 110.814 108.800 -0.277 0.000 2.320 25 G HA2 -0.238 3.751 3.960 0.049 0.000 0.242 25 G HA3 -0.238 3.751 3.960 0.049 0.000 0.242 25 G C 0.124 174.881 174.900 -0.238 0.000 1.033 25 G CA 0.035 45.013 45.100 -0.204 0.000 0.620 25 G HN 0.695 nan 8.290 nan 0.000 0.517 26 I N 1.751 122.107 120.570 -0.355 0.000 2.710 26 I HA 0.227 4.427 4.170 0.049 0.000 0.286 26 I C 0.754 176.688 176.117 -0.306 0.000 1.181 26 I CA 0.456 61.556 61.300 -0.334 0.000 1.430 26 I CB 0.601 38.338 38.000 -0.439 0.000 1.367 26 I HN 0.100 nan 8.210 nan 0.000 0.577 27 K N 4.866 125.164 120.400 -0.171 0.000 2.118 27 K HA 0.704 5.053 4.320 0.049 0.000 0.254 27 K C -1.183 175.362 176.600 -0.091 0.000 0.961 27 K CA -0.761 55.455 56.287 -0.119 0.000 0.876 27 K CB 2.289 34.741 32.500 -0.079 0.000 1.077 27 K HN 0.273 nan 8.250 nan 0.000 0.440 28 V N 2.167 122.031 119.914 -0.083 0.000 2.531 28 V HA 0.268 4.418 4.120 0.049 0.000 0.301 28 V C -0.648 175.404 176.094 -0.070 0.000 1.034 28 V CA -0.908 61.321 62.300 -0.119 0.000 0.865 28 V CB 1.557 33.230 31.823 -0.249 0.000 0.995 28 V HN 0.659 nan 8.190 nan 0.000 0.424 29 K N 5.294 125.666 120.400 -0.047 0.000 2.253 29 K HA 0.604 4.954 4.320 0.049 0.000 0.277 29 K C -1.068 175.540 176.600 0.013 0.000 1.053 29 K CA -0.535 55.748 56.287 -0.007 0.000 0.892 29 K CB 0.785 33.290 32.500 0.009 0.000 1.102 29 K HN 0.641 nan 8.250 nan 0.000 0.469 30 L N 4.434 125.672 121.223 0.025 0.000 2.265 30 L HA 0.264 4.633 4.340 0.049 0.000 0.288 30 L C 0.173 177.057 176.870 0.023 0.000 1.058 30 L CA -0.426 54.446 54.840 0.054 0.000 0.809 30 L CB 0.990 43.097 42.059 0.080 0.000 1.179 30 L HN 0.693 nan 8.230 nan 0.000 0.429 31 N N 2.008 120.707 118.700 -0.003 0.000 2.558 31 N HA 0.239 5.009 4.740 0.049 0.000 0.242 31 N C -0.880 174.559 175.510 -0.118 0.000 0.979 31 N CA -0.337 52.634 53.050 -0.131 0.000 0.931 31 N CB 0.886 39.150 38.487 -0.372 0.000 1.122 31 N HN 0.552 nan 8.380 nan 0.000 0.508 32 S N 1.752 117.414 115.700 -0.063 0.000 2.562 32 S HA 0.797 5.297 4.470 0.049 0.000 0.275 32 S C -0.525 174.046 174.600 -0.047 0.000 1.281 32 S CA -0.462 57.720 58.200 -0.030 0.000 1.045 32 S CB 1.512 64.706 63.200 -0.009 0.000 0.962 32 S HN 0.793 nan 8.310 nan 0.000 0.503 33 A N 2.533 125.347 122.820 -0.012 0.000 2.601 33 A HA 0.357 4.706 4.320 0.049 0.000 0.303 33 A C -1.028 176.585 177.584 0.048 0.000 1.004 33 A CA -1.031 51.007 52.037 0.002 0.000 0.742 33 A CB 0.469 19.457 19.000 -0.020 0.000 1.250 33 A HN 0.638 nan 8.150 nan 0.000 0.406 34 K N 0.725 121.148 120.400 0.038 0.000 2.559 34 K HA 0.143 4.492 4.320 0.049 0.000 0.279 34 K C 1.700 178.378 176.600 0.131 0.000 0.967 34 K CA 0.725 57.044 56.287 0.053 0.000 1.000 34 K CB 0.431 32.955 32.500 0.039 0.000 0.890 34 K HN 1.068 nan 8.250 nan 0.000 0.501 35 G N 2.975 111.858 108.800 0.138 0.000 2.556 35 G HA2 -0.367 3.622 3.960 0.049 0.000 0.220 35 G HA3 -0.367 3.622 3.960 0.049 0.000 0.220 35 G C 1.076 176.177 174.900 0.334 0.000 1.156 35 G CA 1.611 46.893 45.100 0.304 0.000 0.766 35 G HN 0.932 nan 8.290 nan 0.000 0.583 36 D N 0.246 120.741 120.400 0.159 0.000 2.144 36 D HA -0.140 4.529 4.640 0.049 0.000 0.200 36 D C 2.237 178.575 176.300 0.064 0.000 0.978 36 D CA 1.223 55.281 54.000 0.096 0.000 0.833 36 D CB -0.671 40.167 40.800 0.063 0.000 0.961 36 D HN 0.490 nan 8.370 nan 0.000 0.470 37 Q N 0.414 120.257 119.800 0.072 0.000 2.050 37 Q HA -0.066 4.303 4.340 0.049 0.000 0.202 37 Q C 2.786 178.811 176.000 0.043 0.000 0.980 37 Q CA 1.004 56.835 55.803 0.047 0.000 0.840 37 Q CB -0.116 28.647 28.738 0.041 0.000 0.898 37 Q HN 0.367 nan 8.270 nan 0.000 0.424 38 L N 0.130 121.402 121.223 0.083 0.000 2.056 38 L HA -0.142 4.227 4.340 0.049 0.000 0.207 38 L C 2.576 179.353 176.870 -0.155 0.000 1.078 38 L CA 0.881 55.773 54.840 0.087 0.000 0.749 38 L CB -0.659 41.591 42.059 0.319 0.000 0.901 38 L HN 0.203 nan 8.230 nan 0.000 0.433 39 A N 0.574 123.180 122.820 -0.357 0.000 1.858 39 A HA -0.133 4.216 4.320 0.049 0.000 0.216 39 A C 2.410 179.887 177.584 -0.177 0.000 1.190 39 A CA 1.759 53.532 52.037 -0.440 0.000 0.617 39 A CB -1.443 17.398 19.000 -0.265 0.000 0.827 39 A HN 0.422 nan 8.150 nan 0.000 0.443 40 G N -1.001 107.753 108.800 -0.077 0.000 2.475 40 G HA2 -0.303 3.687 3.960 0.049 0.000 0.220 40 G HA3 -0.303 3.687 3.960 0.049 0.000 0.220 40 G C 1.609 176.495 174.900 -0.024 0.000 1.125 40 G CA 1.186 46.266 45.100 -0.034 0.000 0.755 40 G HN 0.655 nan 8.290 nan 0.000 0.565 41 Q N -0.312 119.482 119.800 -0.009 0.000 2.245 41 Q HA 0.074 4.443 4.340 0.049 0.000 0.201 41 Q C 2.435 178.446 176.000 0.018 0.000 0.955 41 Q CA 0.528 56.350 55.803 0.032 0.000 0.870 41 Q CB -0.127 28.668 28.738 0.094 0.000 0.945 41 Q HN 0.585 nan 8.270 nan 0.000 0.461 42 I N 0.511 121.052 120.570 -0.048 0.000 2.439 42 I HA -0.215 3.985 4.170 0.049 0.000 0.251 42 I C 1.910 177.979 176.117 -0.079 0.000 1.139 42 I CA 0.878 62.110 61.300 -0.113 0.000 1.438 42 I CB -0.099 37.751 38.000 -0.250 0.000 1.085 42 I HN 0.090 nan 8.210 nan 0.000 0.427 43 K N 0.894 121.255 120.400 -0.065 0.000 2.283 43 K HA -0.141 4.208 4.320 0.049 0.000 0.202 43 K C 1.713 178.299 176.600 -0.023 0.000 1.048 43 K CA 1.119 57.382 56.287 -0.041 0.000 0.948 43 K CB -0.063 32.418 32.500 -0.031 0.000 0.742 43 K HN 0.452 nan 8.250 nan 0.000 0.458 44 E N 0.917 121.108 120.200 -0.016 0.000 2.086 44 E HA -0.097 4.282 4.350 0.049 0.000 0.190 44 E C 1.808 178.407 176.600 -0.003 0.000 0.975 44 E CA 0.612 57.009 56.400 -0.004 0.000 0.813 44 E CB 0.153 29.856 29.700 0.005 0.000 0.768 44 E HN 0.330 nan 8.360 nan 0.000 0.457 45 E N 0.756 120.953 120.200 -0.005 0.000 2.047 45 E HA -0.039 4.340 4.350 0.049 0.000 0.191 45 E C 1.290 177.880 176.600 -0.017 0.000 0.987 45 E CA 0.555 56.952 56.400 -0.005 0.000 0.799 45 E CB -0.180 29.517 29.700 -0.005 0.000 0.752 45 E HN 0.237 nan 8.360 nan 0.000 0.449 46 G N 0.906 109.687 108.800 -0.032 0.000 2.552 46 G HA2 -0.417 3.572 3.960 0.049 0.000 0.265 46 G HA3 -0.417 3.572 3.960 0.049 0.000 0.265 46 G C 0.967 175.849 174.900 -0.031 0.000 1.234 46 G CA 0.921 46.004 45.100 -0.029 0.000 0.944 46 G HN 0.435 nan 8.290 nan 0.000 0.568 47 S N -0.251 115.438 115.700 -0.020 0.000 2.462 47 S HA -0.131 4.368 4.470 0.049 0.000 0.243 47 S C 1.772 176.363 174.600 -0.015 0.000 1.003 47 S CA 1.941 60.132 58.200 -0.016 0.000 0.970 47 S CB -0.167 63.028 63.200 -0.008 0.000 0.762 47 S HN 0.764 nan 8.310 nan 0.000 0.510 48 R N 1.196 121.688 120.500 -0.013 0.000 2.391 48 R HA 0.318 4.688 4.340 0.049 0.000 0.249 48 R C 0.310 176.606 176.300 -0.007 0.000 0.957 48 R CA -0.015 56.082 56.100 -0.005 0.000 1.093 48 R CB 0.148 30.449 30.300 0.001 0.000 1.156 48 R HN 0.306 nan 8.270 nan 0.000 0.526 49 S N 1.657 117.339 115.700 -0.030 0.000 2.565 49 S HA 0.176 4.675 4.470 0.049 0.000 0.276 49 S C -1.290 173.283 174.600 -0.045 0.000 1.326 49 S CA -1.519 56.648 58.200 -0.054 0.000 1.045 49 S CB 0.904 64.023 63.200 -0.135 0.000 0.918 49 S HN 0.108 nan 8.310 nan 0.000 0.505 50 P HA 0.179 nan 4.420 nan 0.000 0.240 50 P C 0.029 177.339 177.300 0.016 0.000 1.190 50 P CA 0.100 63.229 63.100 0.047 0.000 0.781 50 P CB -0.044 31.738 31.700 0.138 0.000 0.931 51 A N 0.899 123.604 122.820 -0.192 0.000 2.450 51 A HA 0.159 4.509 4.320 0.049 0.000 0.255 51 A C 0.306 177.818 177.584 -0.120 0.000 1.096 51 A CA 0.085 51.935 52.037 -0.312 0.000 0.778 51 A CB -0.040 18.311 19.000 -1.080 0.000 1.031 51 A HN -0.050 nan 8.150 nan 0.000 0.494 52 D N 0.317 120.714 120.400 -0.005 0.000 2.422 52 D HA 0.276 4.945 4.640 0.049 0.000 0.218 52 D C -0.324 176.027 176.300 0.086 0.000 1.047 52 D CA 0.572 54.593 54.000 0.035 0.000 0.885 52 D CB 0.638 41.469 40.800 0.052 0.000 1.035 52 D HN 0.274 nan 8.370 nan 0.000 0.502 53 V N 0.818 120.814 119.914 0.137 0.000 2.808 53 V HA 0.324 4.473 4.120 0.049 0.000 0.308 53 V C -1.738 174.566 176.094 0.350 0.000 1.099 53 V CA -1.031 61.412 62.300 0.239 0.000 0.920 53 V CB 2.751 34.774 31.823 0.334 0.000 1.014 53 V HN -0.049 nan 8.190 nan 0.000 0.425 54 F N 5.362 125.416 119.950 0.174 0.000 2.307 54 F HA 0.480 5.035 4.527 0.048 0.000 0.369 54 F C -0.606 175.364 175.800 0.284 0.000 1.076 54 F CA -1.403 56.724 58.000 0.213 0.000 1.149 54 F CB 0.508 39.580 39.000 0.121 0.000 1.410 54 F HN 0.572 nan 8.300 nan 0.000 0.481 55 Y N 4.702 124.999 120.300 -0.005 0.000 2.573 55 Y HA 0.275 4.857 4.550 0.052 0.000 0.346 55 Y C 0.142 175.760 175.900 -0.471 0.000 1.198 55 Y CA -0.314 57.706 58.100 -0.133 0.000 1.627 55 Y CB -0.368 38.151 38.460 0.098 0.000 1.457 55 Y HN 0.479 nan 8.280 nan 0.000 0.483 56 S N 3.673 118.951 115.700 -0.704 0.000 2.578 56 S HA 0.278 4.777 4.470 0.049 0.000 0.283 56 S C 0.325 174.644 174.600 -0.470 0.000 1.195 56 S CA -0.766 56.911 58.200 -0.872 0.000 1.050 56 S CB 0.601 63.075 63.200 -1.210 0.000 1.012 56 S HN 0.686 nan 8.310 nan 0.000 0.511 57 E N 3.572 123.560 120.200 -0.352 0.000 2.542 57 E HA 0.183 4.562 4.350 0.049 0.000 0.224 57 E C -0.850 175.650 176.600 -0.167 0.000 1.110 57 E CA -0.411 55.834 56.400 -0.258 0.000 1.350 57 E CB -0.515 29.039 29.700 -0.242 0.000 1.302 57 E HN 0.721 nan 8.360 nan 0.000 0.435 58 Q N -0.434 119.260 119.800 -0.176 0.000 2.795 58 Q HA 0.154 4.524 4.340 0.049 0.000 0.225 58 Q C 0.359 176.235 176.000 -0.207 0.000 0.967 58 Q CA -0.438 55.289 55.803 -0.128 0.000 1.105 58 Q CB -0.436 28.262 28.738 -0.066 0.000 1.759 58 Q HN 0.158 nan 8.270 nan 0.000 0.514 59 I N -2.052 118.362 120.570 -0.260 0.000 2.756 59 I HA 0.081 4.280 4.170 0.049 0.000 0.262 59 I C -1.219 174.678 176.117 -0.367 0.000 1.225 59 I CA 0.044 61.021 61.300 -0.538 0.000 1.472 59 I CB -0.821 36.800 38.000 -0.632 0.000 1.094 59 I HN 0.358 nan 8.210 nan 0.000 0.454 60 P HA -0.065 nan 4.420 nan 0.000 0.215 60 P C 1.869 179.145 177.300 -0.040 0.000 1.157 60 P CA 2.171 65.229 63.100 -0.070 0.000 0.859 60 P CB 0.018 31.706 31.700 -0.021 0.000 0.786 61 A N -1.029 121.790 122.820 -0.002 0.000 2.070 61 A HA -0.134 4.216 4.320 0.049 0.000 0.220 61 A C 2.124 179.796 177.584 0.147 0.000 1.159 61 A CA 1.272 53.373 52.037 0.106 0.000 0.656 61 A CB -1.566 17.574 19.000 0.233 0.000 0.800 61 A HN 0.128 nan 8.150 nan 0.000 0.453 62 L N -1.353 119.858 121.223 -0.020 0.000 2.162 62 L HA -0.058 4.311 4.340 0.049 0.000 0.205 62 L C 3.057 179.886 176.870 -0.068 0.000 1.086 62 L CA 0.776 55.550 54.840 -0.111 0.000 0.778 62 L CB -0.434 41.213 42.059 -0.686 0.000 0.928 62 L HN 0.409 nan 8.230 nan 0.000 0.446 63 A N -0.211 122.558 122.820 -0.085 0.000 1.883 63 A HA -0.219 4.131 4.320 0.049 0.000 0.217 63 A C 2.312 179.952 177.584 0.094 0.000 1.186 63 A CA 2.391 54.484 52.037 0.094 0.000 0.624 63 A CB -0.984 18.059 19.000 0.072 0.000 0.822 63 A HN 0.355 nan 8.150 nan 0.000 0.444 64 T N 0.798 115.383 114.554 0.052 0.000 2.544 64 T HA -0.209 4.171 4.350 0.049 0.000 0.264 64 T C 1.723 176.448 174.700 0.042 0.000 1.096 64 T CA 1.824 63.948 62.100 0.040 0.000 1.181 64 T CB -0.604 68.276 68.868 0.021 0.000 0.864 64 T HN 0.379 nan 8.240 nan 0.000 0.415 65 L N 0.918 122.161 121.223 0.033 0.000 2.450 65 L HA -0.073 4.296 4.340 0.049 0.000 0.224 65 L C 2.713 179.632 176.870 0.082 0.000 1.149 65 L CA 0.667 55.523 54.840 0.026 0.000 0.816 65 L CB -0.510 41.540 42.059 -0.014 0.000 0.932 65 L HN 0.286 nan 8.230 nan 0.000 0.449 66 S N -0.167 115.614 115.700 0.135 0.000 2.371 66 S HA -0.031 4.468 4.470 0.049 0.000 0.221 66 S C 2.207 176.876 174.600 0.115 0.000 1.036 66 S CA 0.906 59.215 58.200 0.181 0.000 0.965 66 S CB 0.056 63.448 63.200 0.320 0.000 0.845 66 S HN 0.414 nan 8.310 nan 0.000 0.475 67 A N 1.427 124.307 122.820 0.098 0.000 1.908 67 A HA 0.163 4.512 4.320 0.049 0.000 0.218 67 A C 2.053 179.665 177.584 0.047 0.000 1.181 67 A CA 1.747 53.824 52.037 0.067 0.000 0.627 67 A CB -1.162 17.873 19.000 0.058 0.000 0.818 67 A HN 0.797 nan 8.150 nan 0.000 0.445 68 A N 0.216 123.060 122.820 0.040 0.000 2.281 68 A HA 0.227 4.576 4.320 0.049 0.000 0.231 68 A C 0.414 178.013 177.584 0.024 0.000 1.317 68 A CA 0.105 52.157 52.037 0.025 0.000 0.959 68 A CB -0.944 18.064 19.000 0.013 0.000 0.900 68 A HN 0.575 nan 8.150 nan 0.000 0.497 69 N N -0.450 118.270 118.700 0.033 0.000 2.689 69 N HA -0.188 4.581 4.740 0.049 0.000 0.263 69 N C 0.212 175.736 175.510 0.024 0.000 0.987 69 N CA 1.133 54.201 53.050 0.030 0.000 0.782 69 N CB -1.189 37.310 38.487 0.020 0.000 0.903 69 N HN 0.641 nan 8.380 nan 0.000 0.547 70 L N -1.091 120.150 121.223 0.030 0.000 2.858 70 L HA 0.284 4.654 4.340 0.049 0.000 0.251 70 L C 0.557 177.446 176.870 0.031 0.000 1.149 70 L CA 0.075 54.924 54.840 0.016 0.000 0.955 70 L CB 0.334 42.389 42.059 -0.007 0.000 1.289 70 L HN 0.126 nan 8.230 nan 0.000 0.542 71 L N 0.596 121.856 121.223 0.062 0.000 2.289 71 L HA 0.341 4.711 4.340 0.049 0.000 0.285 71 L C 0.095 177.003 176.870 0.064 0.000 1.049 71 L CA -0.511 54.381 54.840 0.088 0.000 0.804 71 L CB 1.476 43.629 42.059 0.157 0.000 1.195 71 L HN -0.072 nan 8.230 nan 0.000 0.428 72 E N 5.902 126.138 120.200 0.061 0.000 2.338 72 E HA 0.223 4.602 4.350 0.049 0.000 0.272 72 E C -2.325 174.297 176.600 0.036 0.000 1.029 72 E CA -1.686 54.739 56.400 0.042 0.000 0.872 72 E CB 0.815 30.540 29.700 0.042 0.000 1.015 72 E HN 0.182 nan 8.360 nan 0.000 0.417 73 P HA 0.115 nan 4.420 nan 0.000 0.275 73 P C -0.831 176.470 177.300 0.002 0.000 1.227 73 P CA -0.078 63.021 63.100 -0.001 0.000 0.781 73 P CB 0.413 32.107 31.700 -0.009 0.000 0.906 74 L N 1.462 122.679 121.223 -0.011 0.000 2.354 74 L HA 0.751 5.120 4.340 0.049 0.000 0.269 74 L C -2.509 174.349 176.870 -0.019 0.000 1.005 74 L CA -2.978 51.858 54.840 -0.006 0.000 0.819 74 L CB 1.720 43.779 42.059 -0.001 0.000 1.311 74 L HN 0.144 nan 8.230 nan 0.000 0.423 75 P HA 0.035 nan 4.420 nan 0.000 0.267 75 P C 0.516 177.800 177.300 -0.026 0.000 1.200 75 P CA -0.080 63.010 63.100 -0.015 0.000 0.772 75 P CB 1.354 33.052 31.700 -0.004 0.000 0.855 76 A N 3.105 125.906 122.820 -0.031 0.000 2.024 76 A HA -0.191 4.159 4.320 0.049 0.000 0.220 76 A C 2.159 179.725 177.584 -0.030 0.000 1.164 76 A CA 2.056 54.070 52.037 -0.039 0.000 0.643 76 A CB -1.613 17.364 19.000 -0.039 0.000 0.806 76 A HN 0.685 nan 8.150 nan 0.000 0.451 77 S N -1.436 114.254 115.700 -0.017 0.000 2.493 77 S HA -0.113 4.386 4.470 0.049 0.000 0.243 77 S C 1.440 176.033 174.600 -0.010 0.000 0.991 77 S CA 1.844 60.039 58.200 -0.009 0.000 0.957 77 S CB -0.598 62.602 63.200 0.001 0.000 0.756 77 S HN 0.523 nan 8.310 nan 0.000 0.521 78 T N 1.567 116.110 114.554 -0.019 0.000 3.071 78 T HA 0.375 4.754 4.350 0.049 0.000 0.239 78 T C 1.657 176.337 174.700 -0.033 0.000 0.997 78 T CA 0.407 62.492 62.100 -0.024 0.000 1.134 78 T CB -0.223 68.632 68.868 -0.022 0.000 0.928 78 T HN 0.319 nan 8.240 nan 0.000 0.453 79 I N 2.238 122.782 120.570 -0.043 0.000 2.226 79 I HA -0.140 4.059 4.170 0.049 0.000 0.245 79 I C 1.892 177.973 176.117 -0.059 0.000 1.100 79 I CA 1.019 62.282 61.300 -0.062 0.000 1.374 79 I CB -0.308 37.635 38.000 -0.096 0.000 1.057 79 I HN 0.182 nan 8.210 nan 0.000 0.413 80 N N 0.790 119.460 118.700 -0.050 0.000 2.398 80 N HA -0.046 4.723 4.740 0.049 0.000 0.188 80 N C 1.118 176.607 175.510 -0.035 0.000 1.122 80 N CA 0.444 53.466 53.050 -0.046 0.000 0.866 80 N CB 0.093 38.554 38.487 -0.042 0.000 0.970 80 N HN 0.489 nan 8.380 nan 0.000 0.462 81 E N -0.238 119.946 120.200 -0.028 0.000 2.511 81 E HA -0.037 4.343 4.350 0.049 0.000 0.196 81 E C 1.127 177.713 176.600 -0.024 0.000 1.066 81 E CA 0.769 57.158 56.400 -0.018 0.000 0.871 81 E CB 0.260 29.953 29.700 -0.011 0.000 0.863 81 E HN 0.424 nan 8.360 nan 0.000 0.520 82 T N -2.592 111.946 114.554 -0.027 0.000 2.969 82 T HA 0.115 4.495 4.350 0.049 0.000 0.258 82 T C 0.808 175.490 174.700 -0.031 0.000 0.962 82 T CA -0.594 61.495 62.100 -0.019 0.000 0.903 82 T CB 0.319 69.187 68.868 -0.000 0.000 1.177 82 T HN -0.177 nan 8.240 nan 0.000 0.511 83 R N 2.321 122.794 120.500 -0.045 0.000 2.481 83 R HA 0.516 4.885 4.340 0.049 0.000 0.291 83 R C 0.607 176.876 176.300 -0.052 0.000 0.934 83 R CA 0.725 56.790 56.100 -0.057 0.000 1.116 83 R CB -0.493 29.770 30.300 -0.062 0.000 0.895 83 R HN 0.663 nan 8.270 nan 0.000 0.410 84 G N 1.215 109.982 108.800 -0.055 0.000 2.623 84 G HA2 0.312 4.302 3.960 0.049 0.000 0.290 84 G HA3 0.312 4.302 3.960 0.049 0.000 0.290 84 G C -1.298 173.574 174.900 -0.047 0.000 1.437 84 G CA -0.835 44.239 45.100 -0.043 0.000 0.798 84 G HN 0.269 nan 8.290 nan 0.000 0.488 85 K N -0.102 120.279 120.400 -0.033 0.000 2.448 85 K HA 0.475 4.825 4.320 0.049 0.000 0.278 85 K C 1.398 177.982 176.600 -0.027 0.000 1.009 85 K CA 1.675 57.945 56.287 -0.029 0.000 0.995 85 K CB 0.590 33.080 32.500 -0.018 0.000 0.917 85 K HN 1.763 nan 8.250 nan 0.000 0.481 86 G N 1.804 110.582 108.800 -0.038 0.000 2.304 86 G HA2 -0.271 3.718 3.960 0.049 0.000 0.252 86 G HA3 -0.271 3.718 3.960 0.049 0.000 0.252 86 G C -0.095 174.712 174.900 -0.153 0.000 1.014 86 G CA 0.201 45.281 45.100 -0.033 0.000 0.619 86 G HN 0.542 nan 8.290 nan 0.000 0.525 87 V N 3.415 123.205 119.914 -0.206 0.000 2.446 87 V HA 0.323 4.472 4.120 0.049 0.000 0.276 87 V C -1.295 174.600 176.094 -0.332 0.000 1.030 87 V CA -0.788 61.253 62.300 -0.431 0.000 1.033 87 V CB 0.887 32.580 31.823 -0.216 0.000 0.993 87 V HN 0.188 nan 8.190 nan 0.000 0.477 88 P HA 0.033 nan 4.420 nan 0.000 0.260 88 P C -0.553 176.761 177.300 0.024 0.000 1.172 88 P CA 0.412 63.470 63.100 -0.069 0.000 0.760 88 P CB 0.346 32.069 31.700 0.039 0.000 0.773 89 V N 3.178 123.061 119.914 -0.052 0.000 2.581 89 V HA 0.586 4.736 4.120 0.049 0.000 0.303 89 V C 0.344 176.145 176.094 -0.487 0.000 1.041 89 V CA -0.891 61.269 62.300 -0.232 0.000 0.907 89 V CB 1.818 33.540 31.823 -0.169 0.000 0.994 89 V HN 0.554 nan 8.190 nan 0.000 0.442 90 A N 3.131 125.423 122.820 -0.880 0.000 2.391 90 A HA 0.665 5.014 4.320 0.049 0.000 0.316 90 A C 1.331 178.608 177.584 -0.512 0.000 1.381 90 A CA 0.257 51.614 52.037 -1.133 0.000 0.998 90 A CB 0.460 18.435 19.000 -1.707 0.000 1.147 90 A HN 1.306 nan 8.150 nan 0.000 0.545 91 A N 3.319 125.960 122.820 -0.299 0.000 1.903 91 A HA -0.206 4.143 4.320 0.049 0.000 0.219 91 A C 1.830 179.320 177.584 -0.157 0.000 1.191 91 A CA 2.060 53.997 52.037 -0.167 0.000 0.638 91 A CB -0.364 18.585 19.000 -0.084 0.000 0.823 91 A HN 0.780 nan 8.150 nan 0.000 0.451 92 K N -0.837 119.467 120.400 -0.159 0.000 2.487 92 K HA 0.113 4.462 4.320 0.049 0.000 0.192 92 K C -0.107 176.399 176.600 -0.157 0.000 1.027 92 K CA 0.375 56.593 56.287 -0.116 0.000 1.054 92 K CB 0.063 32.526 32.500 -0.062 0.000 0.824 92 K HN 0.430 nan 8.250 nan 0.000 0.510 93 K N 1.066 121.307 120.400 -0.265 0.000 3.096 93 K HA -0.218 4.132 4.320 0.049 0.000 0.266 93 K C -0.701 175.768 176.600 -0.218 0.000 1.043 93 K CA 0.980 57.102 56.287 -0.274 0.000 0.758 93 K CB -1.222 31.179 32.500 -0.165 0.000 1.260 93 K HN 0.388 nan 8.250 nan 0.000 0.481 94 D N -0.374 119.867 120.400 -0.264 0.000 2.162 94 D HA -0.039 4.631 4.640 0.049 0.000 0.205 94 D C 1.211 177.544 176.300 0.055 0.000 0.964 94 D CA 1.300 55.267 54.000 -0.055 0.000 0.847 94 D CB 0.025 40.877 40.800 0.086 0.000 0.988 94 D HN 0.513 nan 8.370 nan 0.000 0.480 95 W N -0.251 121.063 121.300 0.023 0.000 3.349 95 W HA 0.733 5.424 4.660 0.052 0.000 0.325 95 W C -1.268 175.250 176.519 -0.002 0.000 1.198 95 W CA -1.121 56.238 57.345 0.023 0.000 0.985 95 W CB 0.535 30.021 29.460 0.044 0.000 1.556 95 W HN -0.427 nan 8.180 nan 0.000 0.610 96 V N 0.797 120.994 119.914 0.471 0.000 2.817 96 V HA 0.508 4.658 4.120 0.049 0.000 0.303 96 V C -0.205 176.099 176.094 0.350 0.000 1.151 96 V CA -0.987 61.485 62.300 0.286 0.000 0.929 96 V CB 1.050 32.925 31.823 0.087 0.000 1.030 96 V HN 0.802 nan 8.190 nan 0.000 0.427 97 A N 4.149 127.162 122.820 0.322 0.000 2.366 97 A HA 0.754 5.103 4.320 0.049 0.000 0.272 97 A C 0.464 178.123 177.584 0.124 0.000 1.135 97 A CA -0.086 52.078 52.037 0.210 0.000 0.804 97 A CB 0.446 19.537 19.000 0.152 0.000 1.064 97 A HN 0.890 nan 8.150 nan 0.000 0.499 98 L N 1.905 123.193 121.223 0.109 0.000 2.453 98 L HA 0.166 4.535 4.340 0.049 0.000 0.190 98 L C 1.451 178.374 176.870 0.088 0.000 1.093 98 L CA 1.010 55.892 54.840 0.069 0.000 0.834 98 L CB -0.253 41.833 42.059 0.045 0.000 1.090 98 L HN 0.846 nan 8.230 nan 0.000 0.489 99 S N -1.292 114.468 115.700 0.100 0.000 2.900 99 S HA 0.862 5.362 4.470 0.049 0.000 0.320 99 S C -0.441 174.224 174.600 0.108 0.000 1.130 99 S CA -0.157 58.101 58.200 0.097 0.000 0.863 99 S CB 1.985 65.198 63.200 0.021 0.000 1.295 99 S HN 0.158 nan 8.310 nan 0.000 0.596 100 G N -0.227 108.592 108.800 0.033 0.000 2.667 100 G HA2 0.606 4.595 3.960 0.049 0.000 0.294 100 G HA3 0.606 4.595 3.960 0.049 0.000 0.294 100 G C -1.977 172.922 174.900 -0.001 0.000 1.467 100 G CA -1.020 44.002 45.100 -0.131 0.000 0.852 100 G HN 0.708 nan 8.290 nan 0.000 0.521 101 R N 0.117 120.592 120.500 -0.042 0.000 2.732 101 R HA 0.844 5.214 4.340 0.049 0.000 0.278 101 R C 0.067 176.397 176.300 0.051 0.000 0.976 101 R CA -0.759 55.430 56.100 0.149 0.000 0.963 101 R CB 1.987 32.450 30.300 0.272 0.000 1.150 101 R HN 0.520 nan 8.270 nan 0.000 0.478 102 S N 0.072 115.859 115.700 0.144 0.000 2.648 102 S HA 0.494 4.994 4.470 0.049 0.000 0.305 102 S C -0.708 173.942 174.600 0.083 0.000 1.094 102 S CA -0.906 57.321 58.200 0.046 0.000 0.983 102 S CB 0.914 64.129 63.200 0.025 0.000 1.101 102 S HN 0.383 nan 8.310 nan 0.000 0.514 103 R N 1.773 122.296 120.500 0.039 0.000 2.265 103 R HA 0.451 4.820 4.340 0.049 0.000 0.314 103 R C -0.140 176.150 176.300 -0.017 0.000 1.053 103 R CA -0.186 55.926 56.100 0.021 0.000 0.931 103 R CB 0.798 31.099 30.300 0.003 0.000 1.024 103 R HN 0.572 nan 8.270 nan 0.000 0.457 104 V N -0.146 119.723 119.914 -0.075 0.000 3.164 104 V HA 0.697 4.846 4.120 0.049 0.000 0.313 104 V C -0.508 175.474 176.094 -0.187 0.000 1.188 104 V CA -0.859 61.297 62.300 -0.239 0.000 1.058 104 V CB 2.488 34.115 31.823 -0.327 0.000 1.110 104 V HN 0.286 nan 8.190 nan 0.000 0.453 105 V N 1.302 121.070 119.914 -0.244 0.000 2.419 105 V HA 0.406 4.555 4.120 0.049 0.000 0.287 105 V C -0.222 175.811 176.094 -0.101 0.000 1.017 105 V CA -0.435 61.765 62.300 -0.168 0.000 0.844 105 V CB 1.363 33.083 31.823 -0.172 0.000 1.011 105 V HN 0.846 nan 8.190 nan 0.000 0.429 106 V N 7.964 127.818 119.914 -0.100 0.000 2.461 106 V HA 0.553 4.702 4.120 0.049 0.000 0.275 106 V C -0.564 175.534 176.094 0.007 0.000 1.047 106 V CA 0.027 62.252 62.300 -0.125 0.000 0.955 106 V CB 0.910 32.672 31.823 -0.102 0.000 0.988 106 V HN 0.808 nan 8.190 nan 0.000 0.471 107 Y N 3.299 123.543 120.300 -0.093 0.000 2.562 107 Y HA 0.700 5.278 4.550 0.047 0.000 0.343 107 Y C -0.428 175.490 175.900 0.029 0.000 1.025 107 Y CA -2.152 55.947 58.100 -0.002 0.000 1.082 107 Y CB 1.030 39.513 38.460 0.039 0.000 1.264 107 Y HN 0.514 nan 8.280 nan 0.000 0.478 108 D N 1.144 121.617 120.400 0.121 0.000 2.339 108 D HA 0.169 4.838 4.640 0.049 0.000 0.241 108 D C 0.727 177.091 176.300 0.108 0.000 1.183 108 D CA 0.186 54.224 54.000 0.064 0.000 0.859 108 D CB 1.670 42.520 40.800 0.083 0.000 1.067 108 D HN 0.803 nan 8.370 nan 0.000 0.484 109 T N 3.891 118.463 114.554 0.030 0.000 2.653 109 T HA -0.218 4.161 4.350 0.049 0.000 0.268 109 T C 1.646 176.407 174.700 0.103 0.000 1.035 109 T CA 1.325 63.481 62.100 0.093 0.000 1.154 109 T CB -0.016 68.898 68.868 0.076 0.000 0.862 109 T HN 0.484 nan 8.240 nan 0.000 0.441 110 R N 0.508 121.038 120.500 0.051 0.000 2.377 110 R HA 0.066 4.436 4.340 0.049 0.000 0.207 110 R C 2.118 178.435 176.300 0.029 0.000 1.075 110 R CA 0.818 56.924 56.100 0.010 0.000 1.035 110 R CB 0.051 30.304 30.300 -0.078 0.000 0.857 110 R HN 0.348 nan 8.270 nan 0.000 0.475 111 K N -0.877 119.566 120.400 0.072 0.000 2.485 111 K HA 0.257 4.606 4.320 0.049 0.000 0.200 111 K C 0.100 176.757 176.600 0.095 0.000 1.352 111 K CA 0.262 56.591 56.287 0.070 0.000 0.953 111 K CB 0.782 33.325 32.500 0.072 0.000 1.387 111 K HN -0.063 nan 8.250 nan 0.000 0.512 112 L N 0.308 121.642 121.223 0.185 0.000 2.309 112 L HA 0.434 4.803 4.340 0.049 0.000 0.261 112 L C -0.693 176.300 176.870 0.205 0.000 1.021 112 L CA -0.815 54.129 54.840 0.175 0.000 0.823 112 L CB 2.308 44.484 42.059 0.196 0.000 1.366 112 L HN -0.103 nan 8.230 nan 0.000 0.423 113 S N -0.768 114.960 115.700 0.047 0.000 2.632 113 S HA 0.271 4.770 4.470 0.049 0.000 0.289 113 S C 0.334 174.842 174.600 -0.154 0.000 1.115 113 S CA -0.726 57.482 58.200 0.014 0.000 0.889 113 S CB 2.094 65.323 63.200 0.050 0.000 1.116 113 S HN 0.548 nan 8.310 nan 0.000 0.486 114 E N 1.506 121.615 120.200 -0.152 0.000 2.233 114 E HA -0.178 4.201 4.350 0.049 0.000 0.199 114 E C 1.205 177.768 176.600 -0.062 0.000 1.004 114 E CA 1.284 57.592 56.400 -0.153 0.000 0.819 114 E CB -0.142 29.532 29.700 -0.044 0.000 0.738 114 E HN 0.502 nan 8.360 nan 0.000 0.478 115 K N 0.455 120.842 120.400 -0.022 0.000 2.283 115 K HA -0.105 4.244 4.320 0.049 0.000 0.202 115 K C 1.384 177.996 176.600 0.020 0.000 1.048 115 K CA 1.106 57.397 56.287 0.006 0.000 0.948 115 K CB 0.137 32.643 32.500 0.011 0.000 0.742 115 K HN 0.093 nan 8.250 nan 0.000 0.458 116 D N 0.165 120.579 120.400 0.023 0.000 2.262 116 D HA -0.015 4.654 4.640 0.049 0.000 0.212 116 D C 0.750 177.194 176.300 0.240 0.000 0.964 116 D CA 0.178 54.229 54.000 0.085 0.000 0.875 116 D CB 0.125 40.955 40.800 0.051 0.000 0.996 116 D HN -0.041 nan 8.370 nan 0.000 0.497 117 L N 2.028 123.357 121.223 0.177 0.000 2.503 117 L HA -0.032 4.338 4.340 0.049 0.000 0.287 117 L C 1.022 177.968 176.870 0.128 0.000 1.252 117 L CA 0.770 55.750 54.840 0.232 0.000 0.835 117 L CB -0.016 42.049 42.059 0.011 0.000 1.099 117 L HN -0.026 nan 8.230 nan 0.000 0.516 118 E N 2.081 122.224 120.200 -0.095 0.000 2.331 118 E HA 0.057 4.436 4.350 0.049 0.000 0.272 118 E C 0.804 177.298 176.600 -0.177 0.000 1.036 118 E CA -0.495 55.721 56.400 -0.306 0.000 0.864 118 E CB 0.803 29.910 29.700 -0.987 0.000 1.035 118 E HN 0.253 nan 8.360 nan 0.000 0.408 119 K N 0.362 120.701 120.400 -0.102 0.000 2.504 119 K HA 0.025 4.374 4.320 0.049 0.000 0.195 119 K C 0.810 177.385 176.600 -0.042 0.000 1.036 119 K CA 0.182 56.452 56.287 -0.029 0.000 0.984 119 K CB 0.114 32.611 32.500 -0.004 0.000 0.788 119 K HN 0.203 nan 8.250 nan 0.000 0.488 120 S N -0.645 114.975 115.700 -0.134 0.000 2.556 120 S HA 0.273 4.772 4.470 0.049 0.000 0.271 120 S C 0.127 174.603 174.600 -0.205 0.000 1.135 120 S CA -0.727 57.398 58.200 -0.125 0.000 0.858 120 S CB 2.074 65.209 63.200 -0.108 0.000 1.114 120 S HN -0.137 nan 8.310 nan 0.000 0.468 121 V N 4.561 124.416 119.914 -0.099 0.000 3.129 121 V HA 0.171 4.321 4.120 0.049 0.000 0.259 121 V C 1.671 177.813 176.094 0.081 0.000 1.116 121 V CA 1.337 63.673 62.300 0.059 0.000 1.127 121 V CB -0.645 31.185 31.823 0.010 0.000 0.742 121 V HN 0.834 nan 8.190 nan 0.000 0.474 122 L N 0.587 121.752 121.223 -0.096 0.000 2.191 122 L HA -0.096 4.274 4.340 0.049 0.000 0.212 122 L C 2.078 179.057 176.870 0.181 0.000 1.103 122 L CA 1.292 56.157 54.840 0.042 0.000 0.769 122 L CB -0.630 41.400 42.059 -0.049 0.000 0.908 122 L HN 0.406 nan 8.230 nan 0.000 0.438 123 N N -0.894 117.774 118.700 -0.053 0.000 2.515 123 N HA -0.126 4.643 4.740 0.049 0.000 0.185 123 N C 1.130 176.534 175.510 -0.178 0.000 1.109 123 N CA 0.795 53.772 53.050 -0.121 0.000 0.903 123 N CB -0.032 38.318 38.487 -0.228 0.000 0.969 123 N HN 0.374 nan 8.380 nan 0.000 0.450 124 Y N 0.563 120.815 120.300 -0.080 0.000 2.529 124 Y HA 0.247 4.824 4.550 0.044 0.000 0.290 124 Y C 1.400 177.320 175.900 0.032 0.000 1.177 124 Y CA -0.379 57.576 58.100 -0.242 0.000 1.305 124 Y CB -0.015 38.274 38.460 -0.284 0.000 1.047 124 Y HN -0.029 nan 8.280 nan 0.000 0.522 125 A N 0.355 123.309 122.820 0.223 0.000 3.003 125 A HA 0.448 4.797 4.320 0.049 0.000 0.301 125 A C 0.412 178.196 177.584 0.333 0.000 1.280 125 A CA 0.084 52.228 52.037 0.177 0.000 0.973 125 A CB -0.879 18.148 19.000 0.046 0.000 1.110 125 A HN 0.190 nan 8.150 nan 0.000 0.590 126 T N -5.219 109.514 114.554 0.298 0.000 2.864 126 T HA 0.565 4.944 4.350 0.049 0.000 0.299 126 T C -2.526 171.868 174.700 -0.509 0.000 1.166 126 T CA -1.586 60.537 62.100 0.039 0.000 1.007 126 T CB 1.609 70.513 68.868 0.060 0.000 1.219 126 T HN -0.143 nan 8.240 nan 0.000 0.506 127 P HA -0.185 nan 4.420 nan 0.000 0.218 127 P C 1.566 178.659 177.300 -0.345 0.000 1.154 127 P CA 1.462 64.017 63.100 -0.908 0.000 0.872 127 P CB 0.070 31.456 31.700 -0.522 0.000 0.790 128 K N -1.224 119.070 120.400 -0.177 0.000 2.077 128 K HA -0.197 4.152 4.320 0.049 0.000 0.213 128 K C 0.873 177.340 176.600 -0.221 0.000 1.051 128 K CA 1.755 57.948 56.287 -0.157 0.000 0.929 128 K CB -0.522 31.924 32.500 -0.090 0.000 0.715 128 K HN 0.171 nan 8.250 nan 0.000 0.451 129 W N 1.881 123.171 121.300 -0.016 0.000 3.391 129 W HA 0.210 4.904 4.660 0.058 0.000 0.372 129 W C -0.144 176.420 176.519 0.074 0.000 1.171 129 W CA -0.683 56.708 57.345 0.077 0.000 1.862 129 W CB -0.006 29.575 29.460 0.201 0.000 1.048 129 W HN -0.082 nan 8.180 nan 0.000 0.726 130 K N 1.897 122.373 120.400 0.126 0.000 2.453 130 K HA -0.086 4.263 4.320 0.049 0.000 0.280 130 K C 0.979 177.655 176.600 0.128 0.000 1.045 130 K CA 0.736 57.109 56.287 0.144 0.000 1.059 130 K CB -0.168 32.368 32.500 0.059 0.000 0.901 130 K HN 0.084 nan 8.250 nan 0.000 0.475 131 N N 2.981 121.776 118.700 0.158 0.000 2.713 131 N HA -0.241 4.529 4.740 0.049 0.000 0.251 131 N C -0.442 175.148 175.510 0.133 0.000 1.117 131 N CA 1.338 54.462 53.050 0.123 0.000 0.770 131 N CB -0.559 37.973 38.487 0.075 0.000 1.137 131 N HN 0.712 nan 8.380 nan 0.000 0.566 132 R N -0.735 119.876 120.500 0.185 0.000 2.508 132 R HA 0.330 4.700 4.340 0.049 0.000 0.300 132 R C 0.208 176.720 176.300 0.352 0.000 0.970 132 R CA -0.194 56.023 56.100 0.196 0.000 1.102 132 R CB 0.860 31.200 30.300 0.065 0.000 1.246 132 R HN 0.148 nan 8.270 nan 0.000 0.539 133 I N -1.123 119.653 120.570 0.342 0.000 3.239 133 I HA 0.646 4.846 4.170 0.049 0.000 0.314 133 I C -1.095 175.171 176.117 0.247 0.000 1.126 133 I CA -0.916 60.554 61.300 0.284 0.000 0.973 133 I CB 2.411 40.564 38.000 0.254 0.000 1.252 133 I HN 0.003 nan 8.210 nan 0.000 0.463 134 G N 2.475 111.397 108.800 0.202 0.000 2.733 134 G HA2 0.615 4.604 3.960 0.049 0.000 0.297 134 G HA3 0.615 4.604 3.960 0.049 0.000 0.297 134 G C -2.187 172.861 174.900 0.248 0.000 1.422 134 G CA -0.438 44.836 45.100 0.290 0.000 0.942 134 G HN 0.770 nan 8.290 nan 0.000 0.510 135 Y N -1.018 119.292 120.300 0.017 0.000 2.615 135 Y HA 0.758 5.336 4.550 0.046 0.000 0.341 135 Y C -1.141 174.613 175.900 -0.243 0.000 1.089 135 Y CA -1.964 56.051 58.100 -0.142 0.000 1.049 135 Y CB 1.720 40.020 38.460 -0.265 0.000 1.296 135 Y HN 0.399 nan 8.280 nan 0.000 0.470 136 V N 3.747 123.418 119.914 -0.404 0.000 2.250 136 V HA 0.266 4.415 4.120 0.049 0.000 0.268 136 V C -1.727 174.012 176.094 -0.593 0.000 1.043 136 V CA -1.580 60.471 62.300 -0.415 0.000 0.814 136 V CB 0.901 32.618 31.823 -0.177 0.000 1.072 136 V HN 0.804 nan 8.190 nan 0.000 0.451 137 P HA -0.142 nan 4.420 nan 0.000 0.222 137 P C 1.071 178.333 177.300 -0.063 0.000 1.142 137 P CA 1.462 64.314 63.100 -0.414 0.000 0.788 137 P CB 0.131 31.712 31.700 -0.198 0.000 0.767 138 T N -5.344 109.163 114.554 -0.079 0.000 3.054 138 T HA 0.141 4.521 4.350 0.049 0.000 0.255 138 T C 0.822 175.560 174.700 0.063 0.000 1.035 138 T CA -0.293 61.815 62.100 0.014 0.000 0.941 138 T CB -0.541 68.312 68.868 -0.024 0.000 1.026 138 T HN -0.031 nan 8.240 nan 0.000 0.533 139 S N 1.073 116.826 115.700 0.090 0.000 2.465 139 S HA 0.434 4.933 4.470 0.049 0.000 0.280 139 S C 1.775 176.503 174.600 0.214 0.000 1.232 139 S CA -0.136 58.151 58.200 0.146 0.000 1.066 139 S CB 0.242 63.541 63.200 0.165 0.000 0.929 139 S HN 0.509 nan 8.310 nan 0.000 0.494 140 G N 3.990 112.883 108.800 0.154 0.000 2.462 140 G HA2 -0.120 3.870 3.960 0.049 0.000 0.220 140 G HA3 -0.120 3.870 3.960 0.049 0.000 0.220 140 G C 1.422 176.410 174.900 0.147 0.000 1.121 140 G CA 0.760 45.941 45.100 0.136 0.000 0.758 140 G HN 0.921 nan 8.290 nan 0.000 0.559 141 A N 0.108 123.035 122.820 0.179 0.000 1.970 141 A HA 0.236 4.586 4.320 0.049 0.000 0.216 141 A C 2.037 179.738 177.584 0.194 0.000 1.170 141 A CA 1.072 53.211 52.037 0.170 0.000 0.645 141 A CB -0.380 18.736 19.000 0.194 0.000 0.816 141 A HN 0.365 nan 8.150 nan 0.000 0.447 142 F N 0.041 120.057 119.950 0.110 0.000 2.234 142 F HA -0.066 4.499 4.527 0.063 0.000 0.299 142 F C 1.698 177.587 175.800 0.147 0.000 1.087 142 F CA 1.297 59.389 58.000 0.153 0.000 1.340 142 F CB -0.118 38.981 39.000 0.165 0.000 1.031 142 F HN 0.204 nan 8.300 nan 0.000 0.500 143 L N 0.522 121.824 121.223 0.133 0.000 2.027 143 L HA -0.129 4.241 4.340 0.049 0.000 0.206 143 L C 2.325 179.174 176.870 -0.035 0.000 1.074 143 L CA 1.748 56.607 54.840 0.031 0.000 0.745 143 L CB -0.874 41.238 42.059 0.088 0.000 0.898 143 L HN 0.008 nan 8.230 nan 0.000 0.433 144 E N -0.561 119.641 120.200 0.002 0.000 2.160 144 E HA -0.300 4.079 4.350 0.049 0.000 0.195 144 E C 2.078 178.636 176.600 -0.070 0.000 0.991 144 E CA 1.246 57.637 56.400 -0.015 0.000 0.810 144 E CB -0.153 29.555 29.700 0.014 0.000 0.742 144 E HN 0.567 nan 8.360 nan 0.000 0.466 145 Q N 0.808 120.540 119.800 -0.113 0.000 2.119 145 Q HA -0.065 4.304 4.340 0.049 0.000 0.201 145 Q C 2.094 177.927 176.000 -0.278 0.000 0.972 145 Q CA 1.049 56.727 55.803 -0.207 0.000 0.847 145 Q CB -0.179 28.422 28.738 -0.227 0.000 0.903 145 Q HN 0.304 nan 8.270 nan 0.000 0.433 146 I N -0.737 119.690 120.570 -0.239 0.000 2.202 146 I HA -0.245 3.954 4.170 0.049 0.000 0.242 146 I C 2.038 178.076 176.117 -0.132 0.000 1.091 146 I CA 0.895 62.094 61.300 -0.168 0.000 1.368 146 I CB -0.405 37.513 38.000 -0.138 0.000 1.058 146 I HN 0.054 nan 8.210 nan 0.000 0.410 147 V N 1.323 121.178 119.914 -0.098 0.000 2.332 147 V HA -0.331 3.818 4.120 0.049 0.000 0.248 147 V C 2.748 178.809 176.094 -0.056 0.000 1.055 147 V CA 2.112 64.381 62.300 -0.051 0.000 1.038 147 V CB -1.077 30.734 31.823 -0.021 0.000 0.651 147 V HN 0.518 nan 8.190 nan 0.000 0.450 148 A N -0.267 122.500 122.820 -0.088 0.000 1.930 148 A HA -0.137 4.213 4.320 0.049 0.000 0.217 148 A C 2.161 179.676 177.584 -0.114 0.000 1.175 148 A CA 1.797 53.780 52.037 -0.090 0.000 0.627 148 A CB -0.479 18.455 19.000 -0.110 0.000 0.815 148 A HN 0.537 nan 8.150 nan 0.000 0.443 149 I N -0.464 120.005 120.570 -0.169 0.000 2.286 149 I HA -0.169 4.031 4.170 0.049 0.000 0.245 149 I C 2.235 178.300 176.117 -0.086 0.000 1.104 149 I CA 0.907 62.102 61.300 -0.175 0.000 1.397 149 I CB -0.334 37.506 38.000 -0.267 0.000 1.072 149 I HN 0.125 nan 8.210 nan 0.000 0.417 150 V N 1.036 120.919 119.914 -0.051 0.000 2.490 150 V HA -0.264 3.885 4.120 0.049 0.000 0.250 150 V C 2.280 178.383 176.094 0.016 0.000 1.061 150 V CA 1.791 64.097 62.300 0.011 0.000 1.064 150 V CB -0.744 31.118 31.823 0.065 0.000 0.670 150 V HN 0.408 nan 8.190 nan 0.000 0.461 151 K N -0.567 119.832 120.400 -0.001 0.000 2.305 151 K HA 0.125 4.475 4.320 0.049 0.000 0.199 151 K C 1.895 178.487 176.600 -0.013 0.000 1.047 151 K CA 0.756 57.044 56.287 0.001 0.000 0.976 151 K CB 0.050 32.551 32.500 0.002 0.000 0.765 151 K HN 0.391 nan 8.250 nan 0.000 0.474 152 L N 0.105 121.308 121.223 -0.033 0.000 2.286 152 L HA 0.014 4.383 4.340 0.049 0.000 0.203 152 L C 1.900 178.748 176.870 -0.037 0.000 1.068 152 L CA 0.621 55.437 54.840 -0.040 0.000 0.811 152 L CB 0.081 42.103 42.059 -0.063 0.000 0.989 152 L HN -0.063 nan 8.230 nan 0.000 0.467 153 K N -0.285 120.090 120.400 -0.042 0.000 2.350 153 K HA 0.412 4.761 4.320 0.049 0.000 0.196 153 K C 0.691 177.285 176.600 -0.009 0.000 1.084 153 K CA 0.839 57.108 56.287 -0.031 0.000 0.967 153 K CB 1.259 33.730 32.500 -0.047 0.000 0.950 153 K HN 0.260 nan 8.250 nan 0.000 0.512 154 G N 1.062 109.863 108.800 0.000 0.000 2.354 154 G HA2 -0.165 3.824 3.960 0.049 0.000 0.582 154 G HA3 -0.165 3.824 3.960 0.049 0.000 0.582 154 G C 0.018 174.946 174.900 0.047 0.000 1.316 154 G CA -0.114 45.001 45.100 0.024 0.000 0.995 154 G HN -0.003 nan 8.290 nan 0.000 0.573 155 E N -0.422 119.826 120.200 0.080 0.000 2.208 155 E HA 0.089 4.468 4.350 0.049 0.000 0.193 155 E C 2.565 179.216 176.600 0.085 0.000 0.988 155 E CA 1.574 58.051 56.400 0.130 0.000 0.828 155 E CB -0.162 29.657 29.700 0.197 0.000 0.763 155 E HN 0.814 nan 8.360 nan 0.000 0.478 156 A N 1.082 123.939 122.820 0.062 0.000 1.929 156 A HA 0.016 4.365 4.320 0.049 0.000 0.216 156 A C 2.316 179.933 177.584 0.055 0.000 1.176 156 A CA 1.420 53.489 52.037 0.052 0.000 0.628 156 A CB -0.462 18.562 19.000 0.040 0.000 0.816 156 A HN 0.359 nan 8.150 nan 0.000 0.444 157 A N -0.388 122.461 122.820 0.049 0.000 1.968 157 A HA 0.322 4.671 4.320 0.049 0.000 0.217 157 A C 2.359 179.999 177.584 0.094 0.000 1.169 157 A CA 1.575 53.647 52.037 0.057 0.000 0.638 157 A CB -0.683 18.328 19.000 0.019 0.000 0.812 157 A HN 0.920 nan 8.150 nan 0.000 0.446 158 A N -0.788 122.073 122.820 0.068 0.000 2.016 158 A HA 0.144 4.494 4.320 0.049 0.000 0.217 158 A C 2.021 179.686 177.584 0.134 0.000 1.162 158 A CA 1.466 53.558 52.037 0.092 0.000 0.662 158 A CB -0.357 18.649 19.000 0.010 0.000 0.812 158 A HN 0.582 nan 8.150 nan 0.000 0.450 159 L N -0.245 121.026 121.223 0.080 0.000 2.162 159 L HA 0.102 4.471 4.340 0.049 0.000 0.205 159 L C 2.149 179.052 176.870 0.056 0.000 1.086 159 L CA 2.176 57.046 54.840 0.050 0.000 0.778 159 L CB -0.420 41.661 42.059 0.037 0.000 0.928 159 L HN 0.385 nan 8.230 nan 0.000 0.446 160 K N -1.531 118.919 120.400 0.083 0.000 2.211 160 K HA -0.250 4.099 4.320 0.049 0.000 0.203 160 K C 2.042 178.712 176.600 0.116 0.000 1.050 160 K CA 1.605 57.940 56.287 0.080 0.000 0.945 160 K CB -0.405 32.148 32.500 0.089 0.000 0.732 160 K HN 0.491 nan 8.250 nan 0.000 0.451 161 W N 1.207 122.489 121.300 -0.031 0.000 2.443 161 W HA -0.002 4.698 4.660 0.066 0.000 0.296 161 W C 1.386 177.874 176.519 -0.051 0.000 1.202 161 W CA 0.776 58.101 57.345 -0.033 0.000 1.312 161 W CB -0.187 29.243 29.460 -0.051 0.000 1.120 161 W HN -0.061 nan 8.180 nan 0.000 0.536 162 L N 0.991 122.131 121.223 -0.140 0.000 2.275 162 L HA -0.193 4.176 4.340 0.049 0.000 0.215 162 L C 2.432 179.119 176.870 -0.304 0.000 1.119 162 L CA 0.952 55.596 54.840 -0.327 0.000 0.790 162 L CB -0.608 41.392 42.059 -0.099 0.000 0.919 162 L HN -0.145 nan 8.230 nan 0.000 0.443 163 K N -0.070 120.208 120.400 -0.202 0.000 2.076 163 K HA 0.011 4.361 4.320 0.049 0.000 0.204 163 K C 2.087 178.508 176.600 -0.299 0.000 1.051 163 K CA 1.264 57.431 56.287 -0.200 0.000 0.949 163 K CB -0.741 31.686 32.500 -0.121 0.000 0.726 163 K HN 0.292 nan 8.250 nan 0.000 0.443 164 G N 1.333 109.982 108.800 -0.252 0.000 2.470 164 G HA2 -0.169 3.821 3.960 0.049 0.000 0.220 164 G HA3 -0.169 3.821 3.960 0.049 0.000 0.220 164 G C 1.545 176.295 174.900 -0.249 0.000 1.121 164 G CA 0.340 45.318 45.100 -0.203 0.000 0.766 164 G HN 0.148 nan 8.290 nan 0.000 0.553 165 L N -0.599 120.357 121.223 -0.444 0.000 2.341 165 L HA 0.171 4.540 4.340 0.049 0.000 0.214 165 L C 2.541 179.118 176.870 -0.489 0.000 1.115 165 L CA 0.767 55.253 54.840 -0.591 0.000 0.820 165 L CB 0.015 41.410 42.059 -1.106 0.000 0.944 165 L HN 0.131 nan 8.230 nan 0.000 0.452 166 K N 0.496 120.675 120.400 -0.368 0.000 2.262 166 K HA -0.127 4.222 4.320 0.049 0.000 0.200 166 K C 1.846 178.342 176.600 -0.174 0.000 1.049 166 K CA 1.019 57.194 56.287 -0.187 0.000 0.979 166 K CB 0.319 32.726 32.500 -0.154 0.000 0.773 166 K HN 0.040 nan 8.250 nan 0.000 0.474 167 E N -1.550 118.450 120.200 -0.334 0.000 2.389 167 E HA 0.081 4.460 4.350 0.049 0.000 0.199 167 E C 0.698 177.137 176.600 -0.268 0.000 0.978 167 E CA 0.719 56.884 56.400 -0.391 0.000 0.912 167 E CB 0.100 29.401 29.700 -0.666 0.000 0.907 167 E HN 0.479 nan 8.360 nan 0.000 0.494 168 Y N -1.607 118.687 120.300 -0.009 0.000 2.467 168 Y HA 0.425 5.003 4.550 0.048 0.000 0.259 168 Y C 1.274 177.215 175.900 0.067 0.000 1.084 168 Y CA -0.543 57.578 58.100 0.035 0.000 1.275 168 Y CB 0.879 39.372 38.460 0.055 0.000 1.208 168 Y HN 0.014 nan 8.280 nan 0.000 0.511 169 G N 1.071 109.966 108.800 0.159 0.000 2.557 169 G HA2 0.442 4.432 3.960 0.049 0.000 0.292 169 G HA3 0.442 4.432 3.960 0.049 0.000 0.292 169 G C -1.116 173.939 174.900 0.259 0.000 1.237 169 G CA -0.554 44.685 45.100 0.231 0.000 0.978 169 G HN 0.009 nan 8.290 nan 0.000 0.498 170 K N 1.166 121.710 120.400 0.240 0.000 2.604 170 K HA 0.367 4.716 4.320 0.049 0.000 0.247 170 K C -2.580 173.749 176.600 -0.451 0.000 0.956 170 K CA -1.813 54.424 56.287 -0.082 0.000 0.896 170 K CB 2.430 34.890 32.500 -0.066 0.000 1.131 170 K HN 0.257 nan 8.250 nan 0.000 0.440 171 P HA 0.088 nan 4.420 nan 0.000 0.276 171 P C -1.254 175.524 177.300 -0.870 0.000 1.230 171 P CA -0.085 62.376 63.100 -1.064 0.000 0.776 171 P CB 0.612 31.792 31.700 -0.868 0.000 0.888 172 Y N 0.477 120.495 120.300 -0.469 0.000 2.536 172 Y HA 0.450 5.029 4.550 0.047 0.000 0.347 172 Y C 1.634 177.372 175.900 -0.270 0.000 1.000 172 Y CA -0.697 57.226 58.100 -0.296 0.000 1.051 172 Y CB 1.516 39.830 38.460 -0.244 0.000 1.259 172 Y HN 0.422 nan 8.280 nan 0.000 0.468 173 A N 1.983 124.783 122.820 -0.033 0.000 1.836 173 A HA -0.073 4.276 4.320 0.049 0.000 0.215 173 A C 0.538 178.068 177.584 -0.090 0.000 1.214 173 A CA 1.581 53.574 52.037 -0.074 0.000 0.636 173 A CB -0.287 18.682 19.000 -0.053 0.000 0.847 173 A HN 0.536 nan 8.150 nan 0.000 0.451 174 K N -1.367 118.974 120.400 -0.100 0.000 2.313 174 K HA 0.364 4.714 4.320 0.049 0.000 0.235 174 K C 0.415 176.875 176.600 -0.234 0.000 1.035 174 K CA -0.875 55.322 56.287 -0.151 0.000 0.868 174 K CB 0.185 32.600 32.500 -0.142 0.000 1.232 174 K HN 0.243 nan 8.250 nan 0.000 0.459 175 N N 0.706 119.187 118.700 -0.366 0.000 2.166 175 N HA -0.140 4.630 4.740 0.049 0.000 0.186 175 N C 1.431 176.622 175.510 -0.531 0.000 1.019 175 N CA 1.614 54.360 53.050 -0.508 0.000 0.856 175 N CB -0.070 37.906 38.487 -0.852 0.000 0.993 175 N HN 0.631 nan 8.380 nan 0.000 0.426 176 S N 0.241 115.619 115.700 -0.536 0.000 2.406 176 S HA -0.023 4.476 4.470 0.049 0.000 0.228 176 S C 2.212 176.637 174.600 -0.292 0.000 1.020 176 S CA 0.676 58.661 58.200 -0.359 0.000 0.965 176 S CB -0.611 62.452 63.200 -0.227 0.000 0.798 176 S HN 0.011 nan 8.310 nan 0.000 0.488 177 V N 2.624 122.386 119.914 -0.254 0.000 2.270 177 V HA -0.071 4.079 4.120 0.049 0.000 0.245 177 V C 3.173 179.065 176.094 -0.337 0.000 1.043 177 V CA 1.739 63.914 62.300 -0.208 0.000 1.014 177 V CB -1.507 30.253 31.823 -0.106 0.000 0.645 177 V HN 0.655 nan 8.190 nan 0.000 0.447 178 A N -0.356 122.201 122.820 -0.439 0.000 1.969 178 A HA -0.153 4.196 4.320 0.049 0.000 0.218 178 A C 2.140 179.400 177.584 -0.541 0.000 1.169 178 A CA 1.792 53.335 52.037 -0.823 0.000 0.635 178 A CB -0.536 18.125 19.000 -0.566 0.000 0.810 178 A HN 0.443 nan 8.150 nan 0.000 0.445 179 L N -0.467 120.547 121.223 -0.349 0.000 2.046 179 L HA -0.193 4.177 4.340 0.049 0.000 0.208 179 L C 2.395 179.134 176.870 -0.219 0.000 1.077 179 L CA 2.077 56.783 54.840 -0.222 0.000 0.747 179 L CB -0.565 41.385 42.059 -0.182 0.000 0.896 179 L HN 0.348 nan 8.230 nan 0.000 0.432 180 Q N -0.290 119.341 119.800 -0.282 0.000 2.124 180 Q HA -0.129 4.240 4.340 0.049 0.000 0.202 180 Q C 2.336 178.239 176.000 -0.161 0.000 0.977 180 Q CA 1.626 57.291 55.803 -0.231 0.000 0.850 180 Q CB -0.735 27.868 28.738 -0.226 0.000 0.901 180 Q HN 0.668 nan 8.270 nan 0.000 0.429 181 A N 0.470 123.136 122.820 -0.256 0.000 1.908 181 A HA -0.142 4.207 4.320 0.049 0.000 0.218 181 A C 2.374 179.895 177.584 -0.104 0.000 1.181 181 A CA 1.808 53.720 52.037 -0.209 0.000 0.627 181 A CB -0.595 18.115 19.000 -0.484 0.000 0.818 181 A HN 0.230 nan 8.150 nan 0.000 0.445 182 V N -0.288 119.556 119.914 -0.116 0.000 2.719 182 V HA -0.136 4.014 4.120 0.049 0.000 0.252 182 V C 2.365 178.487 176.094 0.047 0.000 1.065 182 V CA 2.016 64.305 62.300 -0.019 0.000 1.086 182 V CB -0.618 31.194 31.823 -0.019 0.000 0.700 182 V HN 0.691 nan 8.190 nan 0.000 0.467 183 E N 1.104 121.344 120.200 0.067 0.000 2.216 183 E HA -0.090 4.289 4.350 0.049 0.000 0.192 183 E C 1.324 178.042 176.600 0.196 0.000 0.988 183 E CA 0.806 57.313 56.400 0.179 0.000 0.834 183 E CB -0.047 29.781 29.700 0.213 0.000 0.772 183 E HN 0.564 nan 8.360 nan 0.000 0.479 184 N N 0.004 118.762 118.700 0.097 0.000 2.453 184 N HA 0.149 4.918 4.740 0.049 0.000 0.270 184 N C 0.100 175.636 175.510 0.044 0.000 1.195 184 N CA 0.589 53.688 53.050 0.080 0.000 0.902 184 N CB 0.918 39.436 38.487 0.051 0.000 1.186 184 N HN 0.253 nan 8.380 nan 0.000 0.510 185 G N 1.114 109.936 108.800 0.037 0.000 2.269 185 G HA2 -0.346 3.643 3.960 0.049 0.000 0.277 185 G HA3 -0.346 3.643 3.960 0.049 0.000 0.277 185 G C 0.951 175.869 174.900 0.030 0.000 1.008 185 G CA 0.920 46.031 45.100 0.019 0.000 0.774 185 G HN 0.449 nan 8.290 nan 0.000 0.511 186 E N -1.041 119.182 120.200 0.038 0.000 2.005 186 E HA 0.169 4.549 4.350 0.049 0.000 0.191 186 E C 1.168 177.817 176.600 0.082 0.000 0.987 186 E CA 0.883 57.320 56.400 0.062 0.000 0.814 186 E CB 0.311 30.061 29.700 0.083 0.000 0.772 186 E HN 0.570 nan 8.360 nan 0.000 0.453 187 I N 0.233 120.859 120.570 0.095 0.000 2.693 187 I HA 0.035 4.234 4.170 0.049 0.000 0.303 187 I C -0.028 176.153 176.117 0.107 0.000 1.025 187 I CA -0.303 61.070 61.300 0.122 0.000 1.086 187 I CB 1.742 39.858 38.000 0.194 0.000 1.268 187 I HN -0.091 nan 8.210 nan 0.000 0.440 188 D N 3.736 124.215 120.400 0.132 0.000 2.088 188 D HA 0.002 4.672 4.640 0.049 0.000 0.191 188 D C 0.152 176.576 176.300 0.206 0.000 0.992 188 D CA 2.064 56.159 54.000 0.158 0.000 0.831 188 D CB -0.040 40.856 40.800 0.160 0.000 0.973 188 D HN 0.558 nan 8.370 nan 0.000 0.447 189 A N -1.073 121.894 122.820 0.244 0.000 2.435 189 A HA 0.854 5.204 4.320 0.049 0.000 0.296 189 A C -1.331 176.285 177.584 0.054 0.000 1.147 189 A CA -0.066 52.074 52.037 0.172 0.000 0.775 189 A CB 2.000 21.121 19.000 0.202 0.000 1.340 189 A HN 0.226 nan 8.150 nan 0.000 0.427 190 A N 0.097 122.895 122.820 -0.037 0.000 2.547 190 A HA 0.616 4.966 4.320 0.049 0.000 0.297 190 A C -1.849 175.678 177.584 -0.095 0.000 1.056 190 A CA -0.456 51.546 52.037 -0.058 0.000 0.688 190 A CB 0.884 19.830 19.000 -0.090 0.000 1.282 190 A HN 0.767 nan 8.150 nan 0.000 0.400 191 L N 3.208 124.403 121.223 -0.047 0.000 2.260 191 L HA 0.668 5.037 4.340 0.049 0.000 0.289 191 L C 0.285 177.172 176.870 0.028 0.000 1.057 191 L CA 0.213 55.051 54.840 -0.004 0.000 0.811 191 L CB -0.096 42.041 42.059 0.130 0.000 1.184 191 L HN 0.707 nan 8.230 nan 0.000 0.429 192 I N -0.476 120.090 120.570 -0.007 0.000 3.493 192 I HA 0.639 4.838 4.170 0.049 0.000 0.315 192 I C -0.678 175.440 176.117 0.002 0.000 1.202 192 I CA -1.141 60.154 61.300 -0.008 0.000 0.943 192 I CB 2.015 39.979 38.000 -0.060 0.000 1.349 192 I HN 0.217 nan 8.210 nan 0.000 0.480 193 N N 2.912 121.608 118.700 -0.006 0.000 2.456 193 N HA 0.169 4.938 4.740 0.049 0.000 0.288 193 N C 0.666 176.069 175.510 -0.179 0.000 1.059 193 N CA -0.439 52.544 53.050 -0.111 0.000 0.946 193 N CB 1.200 39.508 38.487 -0.298 0.000 1.150 193 N HN 0.792 nan 8.380 nan 0.000 0.479 194 N N 2.842 121.521 118.700 -0.035 0.000 2.060 194 N HA -0.296 4.473 4.740 0.049 0.000 0.195 194 N C 1.469 177.034 175.510 0.091 0.000 1.028 194 N CA 1.972 55.091 53.050 0.115 0.000 0.861 194 N CB -0.847 37.819 38.487 0.299 0.000 1.029 194 N HN 0.752 nan 8.380 nan 0.000 0.428 195 Y N -0.899 119.406 120.300 0.009 0.000 2.315 195 Y HA -0.089 4.483 4.550 0.037 0.000 0.288 195 Y C 2.104 177.962 175.900 -0.070 0.000 1.154 195 Y CA 0.734 58.743 58.100 -0.152 0.000 1.229 195 Y CB -1.269 37.017 38.460 -0.290 0.000 0.980 195 Y HN -0.031 nan 8.280 nan 0.000 0.540 196 Y N -1.282 118.935 120.300 -0.138 0.000 2.200 196 Y HA -0.202 4.374 4.550 0.044 0.000 0.290 196 Y C 2.394 178.396 175.900 0.171 0.000 1.137 196 Y CA 1.306 59.419 58.100 0.021 0.000 1.163 196 Y CB -0.601 37.786 38.460 -0.122 0.000 0.988 196 Y HN 0.331 nan 8.280 nan 0.000 0.518 197 W N 0.362 121.792 121.300 0.218 0.000 2.413 197 W HA -0.160 4.529 4.660 0.047 0.000 0.315 197 W C 2.259 178.939 176.519 0.270 0.000 1.186 197 W CA 2.018 59.503 57.345 0.233 0.000 1.326 197 W CB -0.812 28.750 29.460 0.171 0.000 1.153 197 W HN 0.088 nan 8.180 nan 0.000 0.489 198 H N -0.169 119.077 119.070 0.293 0.000 2.472 198 H HA -0.201 4.386 4.556 0.052 0.000 0.296 198 H C 2.047 177.442 175.328 0.112 0.000 1.120 198 H CA 2.442 58.586 56.048 0.160 0.000 1.250 198 H CB -0.702 29.228 29.762 0.280 0.000 1.366 198 H HN 0.256 nan 8.280 nan 0.000 0.524 199 A N -0.723 122.217 122.820 0.199 0.000 1.973 199 A HA 0.026 4.376 4.320 0.049 0.000 0.210 199 A C 1.875 179.489 177.584 0.050 0.000 1.200 199 A CA 0.251 52.415 52.037 0.213 0.000 0.707 199 A CB -0.495 18.632 19.000 0.212 0.000 0.862 199 A HN 0.366 nan 8.150 nan 0.000 0.461 200 F N 1.584 121.450 119.950 -0.140 0.000 2.333 200 F HA -0.018 4.538 4.527 0.048 0.000 0.300 200 F C 2.141 177.763 175.800 -0.297 0.000 1.083 200 F CA 0.801 58.698 58.000 -0.171 0.000 1.395 200 F CB -0.254 38.657 39.000 -0.150 0.000 1.056 200 F HN 0.226 nan 8.300 nan 0.000 0.529 201 A N 0.364 122.822 122.820 -0.603 0.000 1.975 201 A HA -0.029 4.320 4.320 0.049 0.000 0.215 201 A C 2.389 179.691 177.584 -0.471 0.000 1.170 201 A CA 1.006 52.589 52.037 -0.757 0.000 0.656 201 A CB -0.621 17.629 19.000 -1.249 0.000 0.821 201 A HN 0.431 nan 8.150 nan 0.000 0.449 202 R N -0.289 120.025 120.500 -0.310 0.000 2.062 202 R HA -0.074 4.295 4.340 0.049 0.000 0.229 202 R C 2.055 178.239 176.300 -0.193 0.000 1.128 202 R CA 1.457 57.421 56.100 -0.227 0.000 0.960 202 R CB -0.271 29.924 30.300 -0.174 0.000 0.855 202 R HN 0.450 nan 8.270 nan 0.000 0.432 203 E N 0.393 120.500 120.200 -0.155 0.000 2.204 203 E HA -0.147 4.233 4.350 0.049 0.000 0.194 203 E C 1.016 177.512 176.600 -0.174 0.000 0.989 203 E CA 0.967 57.297 56.400 -0.117 0.000 0.824 203 E CB 0.330 30.008 29.700 -0.037 0.000 0.756 203 E HN 0.221 nan 8.360 nan 0.000 0.477 204 K N -0.726 119.494 120.400 -0.301 0.000 2.313 204 K HA 0.163 4.512 4.320 0.049 0.000 0.197 204 K C 0.647 177.075 176.600 -0.287 0.000 1.061 204 K CA 0.841 56.923 56.287 -0.343 0.000 0.980 204 K CB 0.906 33.034 32.500 -0.621 0.000 0.888 204 K HN 0.157 nan 8.250 nan 0.000 0.502 205 G N 1.307 109.929 108.800 -0.295 0.000 3.367 205 G HA2 -0.188 3.801 3.960 0.049 0.000 0.686 205 G HA3 -0.188 3.801 3.960 0.049 0.000 0.686 205 G C 0.364 175.117 174.900 -0.246 0.000 1.146 205 G CA -0.125 44.839 45.100 -0.228 0.000 0.913 205 G HN -0.055 nan 8.290 nan 0.000 0.554 206 V N 2.673 122.464 119.914 -0.205 0.000 2.231 206 V HA -0.268 3.882 4.120 0.049 0.000 0.250 206 V C 2.745 178.778 176.094 -0.101 0.000 1.058 206 V CA 3.121 65.329 62.300 -0.152 0.000 1.022 206 V CB -0.332 31.452 31.823 -0.065 0.000 0.640 206 V HN 0.844 nan 8.190 nan 0.000 0.445 207 Q N 0.216 119.970 119.800 -0.077 0.000 2.325 207 Q HA -0.237 4.132 4.340 0.049 0.000 0.211 207 Q C 1.769 177.717 176.000 -0.087 0.000 0.988 207 Q CA 2.135 57.906 55.803 -0.054 0.000 0.887 207 Q CB -0.846 27.866 28.738 -0.044 0.000 0.915 207 Q HN 0.837 nan 8.270 nan 0.000 0.440 208 N N 0.006 118.615 118.700 -0.151 0.000 2.368 208 N HA -0.017 4.753 4.740 0.049 0.000 0.176 208 N C 0.600 175.909 175.510 -0.334 0.000 1.021 208 N CA 0.543 53.468 53.050 -0.208 0.000 0.888 208 N CB 0.094 38.450 38.487 -0.218 0.000 0.995 208 N HN 0.160 nan 8.380 nan 0.000 0.437 209 V N -0.203 119.529 119.914 -0.303 0.000 2.583 209 V HA 0.192 4.342 4.120 0.049 0.000 0.287 209 V C 0.845 176.839 176.094 -0.167 0.000 1.051 209 V CA -0.341 61.783 62.300 -0.293 0.000 1.010 209 V CB 0.988 32.681 31.823 -0.218 0.000 0.988 209 V HN 0.236 nan 8.190 nan 0.000 0.478 210 H N 2.053 121.169 119.070 0.076 0.000 2.525 210 H HA 0.089 4.674 4.556 0.048 0.000 0.275 210 H C 1.276 176.624 175.328 0.033 0.000 0.984 210 H CA 1.018 57.099 56.048 0.055 0.000 1.264 210 H CB -0.066 29.724 29.762 0.047 0.000 1.432 210 H HN 0.881 nan 8.280 nan 0.000 0.549 211 T N 0.264 114.939 114.554 0.202 0.000 2.849 211 T HA 0.569 4.948 4.350 0.049 0.000 0.284 211 T C 0.405 175.070 174.700 -0.058 0.000 1.004 211 T CA -0.856 61.280 62.100 0.061 0.000 1.021 211 T CB 2.175 71.175 68.868 0.220 0.000 1.013 211 T HN 0.060 nan 8.240 nan 0.000 0.527 212 R N 0.348 120.442 120.500 -0.677 0.000 2.663 212 R HA 0.402 4.772 4.340 0.049 0.000 0.267 212 R C -1.120 174.540 176.300 -1.066 0.000 1.038 212 R CA -0.727 54.780 56.100 -0.989 0.000 0.886 212 R CB 1.656 31.580 30.300 -0.627 0.000 1.249 212 R HN 0.667 nan 8.270 nan 0.000 0.463 213 L N 1.276 121.919 121.223 -0.967 0.000 2.379 213 L HA 0.471 4.840 4.340 0.049 0.000 0.269 213 L C 0.665 177.434 176.870 -0.167 0.000 1.084 213 L CA -0.458 54.055 54.840 -0.545 0.000 0.802 213 L CB 0.857 42.575 42.059 -0.568 0.000 1.175 213 L HN 0.546 nan 8.230 nan 0.000 0.448 214 N N 0.737 119.268 118.700 -0.281 0.000 2.272 214 N HA 0.549 5.318 4.740 0.049 0.000 0.305 214 N C -1.829 173.356 175.510 -0.541 0.000 1.103 214 N CA -0.529 52.409 53.050 -0.187 0.000 0.791 214 N CB 1.702 40.137 38.487 -0.086 0.000 1.356 214 N HN 0.272 nan 8.380 nan 0.000 0.486 215 F N 2.144 122.107 119.950 0.022 0.000 2.536 215 F HA 0.298 4.848 4.527 0.039 0.000 0.322 215 F C 0.842 176.626 175.800 -0.027 0.000 1.144 215 F CA -0.816 57.183 58.000 -0.002 0.000 0.924 215 F CB 1.761 40.755 39.000 -0.009 0.000 1.181 215 F HN 0.245 nan 8.300 nan 0.000 0.438 216 V N 4.424 124.401 119.914 0.105 0.000 2.591 216 V HA 0.041 4.191 4.120 0.049 0.000 0.249 216 V C 1.237 177.335 176.094 0.006 0.000 1.053 216 V CA 1.188 63.520 62.300 0.054 0.000 1.068 216 V CB -0.461 31.383 31.823 0.035 0.000 0.689 216 V HN 0.929 nan 8.190 nan 0.000 0.462 217 R N -1.432 119.063 120.500 -0.008 0.000 3.623 217 R HA -0.267 4.103 4.340 0.049 0.000 0.562 217 R C 0.605 176.859 176.300 -0.076 0.000 0.241 217 R CA 1.025 57.053 56.100 -0.119 0.000 1.741 217 R CB -1.467 28.654 30.300 -0.299 0.000 0.937 217 R HN 0.609 nan 8.270 nan 0.000 0.594 218 H N 1.623 120.690 119.070 -0.006 0.000 2.770 218 H HA -0.135 4.449 4.556 0.048 0.000 0.309 218 H C 0.293 175.607 175.328 -0.023 0.000 1.206 218 H CA 1.229 57.268 56.048 -0.014 0.000 1.147 218 H CB -1.038 28.715 29.762 -0.015 0.000 1.422 218 H HN 0.605 nan 8.280 nan 0.000 0.420 219 R N -2.416 118.118 120.500 0.056 0.000 4.024 219 R HA -0.236 4.134 4.340 0.049 0.000 0.372 219 R C 0.262 176.564 176.300 0.003 0.000 1.192 219 R CA 1.456 57.568 56.100 0.020 0.000 1.183 219 R CB -2.182 28.132 30.300 0.022 0.000 1.672 219 R HN 0.664 nan 8.270 nan 0.000 0.571 220 D N 0.995 121.405 120.400 0.017 0.000 2.472 220 D HA 0.058 4.727 4.640 0.049 0.000 0.237 220 D C -1.096 175.167 176.300 -0.062 0.000 1.141 220 D CA -1.012 52.976 54.000 -0.020 0.000 0.875 220 D CB 0.849 41.648 40.800 -0.002 0.000 1.192 220 D HN -0.090 nan 8.370 nan 0.000 0.450 221 P HA -0.066 nan 4.420 nan 0.000 0.216 221 P C 1.210 178.415 177.300 -0.158 0.000 1.150 221 P CA 1.387 64.391 63.100 -0.160 0.000 0.843 221 P CB 0.029 31.576 31.700 -0.255 0.000 0.787 222 G N -0.288 108.425 108.800 -0.146 0.000 2.527 222 G HA2 -0.152 3.837 3.960 0.049 0.000 0.219 222 G HA3 -0.152 3.837 3.960 0.049 0.000 0.219 222 G C 1.210 176.086 174.900 -0.041 0.000 1.117 222 G CA 0.652 45.698 45.100 -0.091 0.000 0.759 222 G HN 0.382 nan 8.290 nan 0.000 0.556 223 A N 0.197 122.995 122.820 -0.037 0.000 2.415 223 A HA 0.469 4.819 4.320 0.049 0.000 0.248 223 A C 0.863 178.424 177.584 -0.038 0.000 1.299 223 A CA -0.517 51.513 52.037 -0.011 0.000 0.899 223 A CB -0.052 18.941 19.000 -0.012 0.000 0.997 223 A HN 0.297 nan 8.150 nan 0.000 0.506 224 L N 1.544 122.735 121.223 -0.053 0.000 2.601 224 L HA 0.130 4.499 4.340 0.049 0.000 0.277 224 L C -0.878 175.946 176.870 -0.076 0.000 1.219 224 L CA 1.123 55.927 54.840 -0.060 0.000 0.915 224 L CB 0.455 42.476 42.059 -0.064 0.000 1.160 224 L HN 0.073 nan 8.230 nan 0.000 0.494 225 V N 5.556 125.396 119.914 -0.124 0.000 2.350 225 V HA 0.293 4.443 4.120 0.049 0.000 0.285 225 V C 0.351 176.227 176.094 -0.363 0.000 1.014 225 V CA -0.622 61.523 62.300 -0.259 0.000 0.831 225 V CB 1.855 33.446 31.823 -0.387 0.000 1.000 225 V HN 0.887 nan 8.190 nan 0.000 0.433 226 T N 5.096 119.489 114.554 -0.268 0.000 2.889 226 T HA 0.561 4.941 4.350 0.049 0.000 0.291 226 T C -0.678 173.814 174.700 -0.347 0.000 0.995 226 T CA 0.042 62.023 62.100 -0.199 0.000 1.092 226 T CB 0.534 69.370 68.868 -0.053 0.000 0.954 226 T HN 0.415 nan 8.240 nan 0.000 0.506 227 Y N 1.066 121.349 120.300 -0.029 0.000 2.420 227 Y HA 0.525 5.064 4.550 -0.018 0.000 0.334 227 Y C 0.922 176.765 175.900 -0.094 0.000 1.094 227 Y CA -0.883 57.192 58.100 -0.042 0.000 1.126 227 Y CB 1.566 40.015 38.460 -0.018 0.000 1.217 227 Y HN 0.725 nan 8.280 nan 0.000 0.462 228 S N 0.431 116.166 115.700 0.058 0.000 2.648 228 S HA 0.989 5.489 4.470 0.049 0.000 0.305 228 S C -0.205 174.378 174.600 -0.029 0.000 1.094 228 S CA -0.238 57.921 58.200 -0.068 0.000 0.983 228 S CB 2.125 65.237 63.200 -0.146 0.000 1.101 228 S HN 1.035 nan 8.310 nan 0.000 0.514 229 G N -0.487 108.259 108.800 -0.091 0.000 2.731 229 G HA2 0.861 4.851 3.960 0.049 0.000 0.309 229 G HA3 0.861 4.851 3.960 0.049 0.000 0.309 229 G C -1.331 173.579 174.900 0.017 0.000 1.273 229 G CA -0.400 44.703 45.100 0.004 0.000 0.798 229 G HN 1.616 nan 8.290 nan 0.000 0.509 230 A N -2.022 120.850 122.820 0.086 0.000 2.601 230 A HA 1.058 5.407 4.320 0.049 0.000 0.291 230 A C -0.754 176.933 177.584 0.172 0.000 1.075 230 A CA 0.365 52.462 52.037 0.100 0.000 0.671 230 A CB 1.104 20.152 19.000 0.081 0.000 1.277 230 A HN 2.578 nan 8.150 nan 0.000 0.417 231 A N -0.304 122.638 122.820 0.204 0.000 2.608 231 A HA 0.703 5.052 4.320 0.049 0.000 0.292 231 A C -1.322 176.382 177.584 0.200 0.000 1.066 231 A CA -0.300 51.868 52.037 0.220 0.000 0.676 231 A CB 0.666 19.846 19.000 0.300 0.000 1.277 231 A HN 1.761 nan 8.150 nan 0.000 0.413 232 V N 1.053 121.056 119.914 0.149 0.000 2.617 232 V HA 0.527 4.677 4.120 0.049 0.000 0.298 232 V C -0.499 175.651 176.094 0.093 0.000 1.048 232 V CA -0.495 61.875 62.300 0.118 0.000 0.964 232 V CB 1.277 33.155 31.823 0.092 0.000 1.004 232 V HN 0.688 nan 8.190 nan 0.000 0.466 233 L N 3.438 124.695 121.223 0.056 0.000 2.343 233 L HA 0.462 4.831 4.340 0.049 0.000 0.275 233 L C 1.275 178.155 176.870 0.017 0.000 1.056 233 L CA 0.003 54.856 54.840 0.022 0.000 0.804 233 L CB 0.641 42.679 42.059 -0.035 0.000 1.203 233 L HN 0.518 nan 8.230 nan 0.000 0.440 234 K N 0.433 120.841 120.400 0.014 0.000 2.147 234 K HA -0.119 4.230 4.320 0.049 0.000 0.205 234 K C 1.553 178.156 176.600 0.003 0.000 1.049 234 K CA 1.530 57.824 56.287 0.012 0.000 0.936 234 K CB -0.066 32.440 32.500 0.010 0.000 0.722 234 K HN 0.769 nan 8.250 nan 0.000 0.446 235 S N 0.412 116.107 115.700 -0.008 0.000 2.607 235 S HA -0.007 4.493 4.470 0.049 0.000 0.224 235 S C 0.777 175.370 174.600 -0.012 0.000 0.969 235 S CA -0.344 57.848 58.200 -0.014 0.000 0.927 235 S CB 0.008 63.190 63.200 -0.029 0.000 0.772 235 S HN 0.082 nan 8.310 nan 0.000 0.533 236 S N 1.307 117.005 115.700 -0.003 0.000 2.537 236 S HA 0.122 4.621 4.470 0.049 0.000 0.286 236 S C 0.930 175.538 174.600 0.012 0.000 1.299 236 S CA -0.436 57.768 58.200 0.006 0.000 1.067 236 S CB 0.463 63.677 63.200 0.024 0.000 0.864 236 S HN 0.421 nan 8.310 nan 0.000 0.494 237 Q N 3.268 123.076 119.800 0.013 0.000 2.319 237 Q HA 0.171 4.541 4.340 0.049 0.000 0.209 237 Q C -0.153 175.859 176.000 0.020 0.000 0.884 237 Q CA 0.400 56.212 55.803 0.015 0.000 0.938 237 Q CB 0.014 28.759 28.738 0.012 0.000 1.098 237 Q HN 0.776 nan 8.270 nan 0.000 0.517 238 N N -0.196 118.520 118.700 0.028 0.000 2.433 238 N HA 0.091 4.861 4.740 0.049 0.000 0.270 238 N C 0.695 176.236 175.510 0.051 0.000 1.354 238 N CA -0.123 52.948 53.050 0.036 0.000 0.889 238 N CB 0.766 39.274 38.487 0.035 0.000 1.285 238 N HN -0.029 nan 8.380 nan 0.000 0.503 239 K N 0.827 121.254 120.400 0.045 0.000 2.228 239 K HA -0.236 4.113 4.320 0.049 0.000 0.205 239 K C 1.167 177.804 176.600 0.063 0.000 1.045 239 K CA 1.421 57.740 56.287 0.053 0.000 0.931 239 K CB 0.101 32.625 32.500 0.040 0.000 0.727 239 K HN 0.211 nan 8.250 nan 0.000 0.458 240 D N 0.492 120.927 120.400 0.057 0.000 2.178 240 D HA -0.138 4.532 4.640 0.049 0.000 0.202 240 D C 1.190 177.545 176.300 0.092 0.000 0.974 240 D CA 1.163 55.200 54.000 0.062 0.000 0.841 240 D CB 0.276 41.104 40.800 0.048 0.000 0.953 240 D HN 0.404 nan 8.370 nan 0.000 0.478 241 E N -0.289 119.974 120.200 0.105 0.000 2.276 241 E HA 0.107 4.486 4.350 0.049 0.000 0.193 241 E C 2.012 178.736 176.600 0.207 0.000 0.983 241 E CA 0.333 56.832 56.400 0.165 0.000 0.861 241 E CB 0.196 29.974 29.700 0.131 0.000 0.817 241 E HN 0.154 nan 8.360 nan 0.000 0.485 242 A N 1.841 124.750 122.820 0.148 0.000 1.969 242 A HA -0.182 4.168 4.320 0.049 0.000 0.218 242 A C 1.923 179.602 177.584 0.159 0.000 1.169 242 A CA 1.255 53.388 52.037 0.159 0.000 0.635 242 A CB -0.169 18.899 19.000 0.113 0.000 0.810 242 A HN 0.011 nan 8.150 nan 0.000 0.445 243 K N -0.234 120.237 120.400 0.119 0.000 2.116 243 K HA -0.036 4.313 4.320 0.049 0.000 0.203 243 K C 1.942 178.590 176.600 0.079 0.000 1.052 243 K CA 1.224 57.562 56.287 0.084 0.000 0.952 243 K CB -0.099 32.441 32.500 0.067 0.000 0.729 243 K HN 0.392 nan 8.250 nan 0.000 0.446 244 K N 0.218 120.699 120.400 0.135 0.000 2.097 244 K HA -0.142 4.208 4.320 0.049 0.000 0.206 244 K C 1.949 178.565 176.600 0.028 0.000 1.049 244 K CA 1.198 57.588 56.287 0.172 0.000 0.933 244 K CB -0.190 32.503 32.500 0.322 0.000 0.717 244 K HN 0.052 nan 8.250 nan 0.000 0.442 245 F N 1.509 121.297 119.950 -0.270 0.000 2.134 245 F HA -0.178 4.379 4.527 0.050 0.000 0.299 245 F C 1.860 177.432 175.800 -0.379 0.000 1.097 245 F CA 1.034 58.568 58.000 -0.776 0.000 1.264 245 F CB -0.298 38.402 39.000 -0.500 0.000 1.001 245 F HN -0.292 nan 8.300 nan 0.000 0.479 246 V N 0.247 119.983 119.914 -0.298 0.000 2.548 246 V HA -0.197 3.952 4.120 0.049 0.000 0.249 246 V C 2.654 178.611 176.094 -0.228 0.000 1.055 246 V CA 1.529 63.642 62.300 -0.312 0.000 1.065 246 V CB -1.332 30.435 31.823 -0.092 0.000 0.681 246 V HN 0.455 nan 8.190 nan 0.000 0.462 247 A N -0.720 122.028 122.820 -0.121 0.000 2.014 247 A HA -0.133 4.217 4.320 0.049 0.000 0.218 247 A C 2.027 179.578 177.584 -0.055 0.000 1.163 247 A CA 1.391 53.395 52.037 -0.055 0.000 0.652 247 A CB -0.513 18.497 19.000 0.017 0.000 0.808 247 A HN 0.532 nan 8.150 nan 0.000 0.449 248 F N 0.682 120.472 119.950 -0.267 0.000 2.128 248 F HA -0.027 4.530 4.527 0.050 0.000 0.295 248 F C 1.778 177.403 175.800 -0.290 0.000 1.100 248 F CA 1.342 59.197 58.000 -0.241 0.000 1.260 248 F CB -0.369 38.405 39.000 -0.377 0.000 1.009 248 F HN 0.109 nan 8.300 nan 0.000 0.476 249 L N 0.163 121.056 121.223 -0.550 0.000 2.129 249 L HA -0.262 4.107 4.340 0.049 0.000 0.212 249 L C 2.661 179.294 176.870 -0.394 0.000 1.087 249 L CA 1.274 55.756 54.840 -0.597 0.000 0.757 249 L CB -1.160 40.492 42.059 -0.678 0.000 0.896 249 L HN 0.341 nan 8.230 nan 0.000 0.434 250 A N -0.073 122.575 122.820 -0.286 0.000 1.878 250 A HA 0.151 4.500 4.320 0.049 0.000 0.213 250 A C 1.572 179.059 177.584 -0.162 0.000 1.192 250 A CA 0.679 52.615 52.037 -0.169 0.000 0.619 250 A CB -0.985 17.953 19.000 -0.104 0.000 0.837 250 A HN 0.348 nan 8.150 nan 0.000 0.446 251 G N -0.258 108.433 108.800 -0.182 0.000 2.568 251 G HA2 0.176 4.165 3.960 0.049 0.000 0.231 251 G HA3 0.176 4.165 3.960 0.049 0.000 0.231 251 G C 0.581 175.383 174.900 -0.163 0.000 1.261 251 G CA 0.345 45.364 45.100 -0.134 0.000 0.855 251 G HN 0.372 nan 8.290 nan 0.000 0.576 252 K N 0.745 121.099 120.400 -0.076 0.000 2.052 252 K HA -0.221 4.128 4.320 0.049 0.000 0.215 252 K C 2.205 178.741 176.600 -0.106 0.000 1.053 252 K CA 2.016 58.269 56.287 -0.057 0.000 0.934 252 K CB -0.358 32.120 32.500 -0.036 0.000 0.717 252 K HN 0.745 nan 8.250 nan 0.000 0.450 253 E N -0.112 120.018 120.200 -0.118 0.000 2.118 253 E HA -0.167 4.213 4.350 0.049 0.000 0.195 253 E C 2.137 178.556 176.600 -0.302 0.000 0.992 253 E CA 1.416 57.748 56.400 -0.112 0.000 0.804 253 E CB -0.353 29.361 29.700 0.023 0.000 0.741 253 E HN 0.451 nan 8.360 nan 0.000 0.458 254 G N 0.295 108.701 108.800 -0.656 0.000 2.422 254 G HA2 -0.262 3.727 3.960 0.049 0.000 0.218 254 G HA3 -0.262 3.727 3.960 0.049 0.000 0.218 254 G C 1.506 176.189 174.900 -0.362 0.000 1.146 254 G CA 0.482 45.056 45.100 -0.877 0.000 0.769 254 G HN 0.187 nan 8.290 nan 0.000 0.547 255 Q N 0.309 119.966 119.800 -0.239 0.000 2.079 255 Q HA -0.003 4.366 4.340 0.049 0.000 0.200 255 Q C 2.753 178.715 176.000 -0.063 0.000 0.974 255 Q CA 0.877 56.612 55.803 -0.113 0.000 0.840 255 Q CB -0.290 28.407 28.738 -0.068 0.000 0.898 255 Q HN 0.481 nan 8.270 nan 0.000 0.430 256 R N 0.491 120.955 120.500 -0.060 0.000 2.066 256 R HA -0.036 4.333 4.340 0.049 0.000 0.232 256 R C 2.330 178.635 176.300 0.008 0.000 1.131 256 R CA 1.172 57.265 56.100 -0.013 0.000 0.955 256 R CB -0.474 29.822 30.300 -0.006 0.000 0.851 256 R HN 0.214 nan 8.270 nan 0.000 0.432 257 A N 1.211 124.031 122.820 0.000 0.000 1.978 257 A HA -0.177 4.172 4.320 0.049 0.000 0.220 257 A C 2.058 179.674 177.584 0.054 0.000 1.170 257 A CA 1.215 53.286 52.037 0.056 0.000 0.636 257 A CB -0.386 18.682 19.000 0.113 0.000 0.810 257 A HN 0.250 nan 8.150 nan 0.000 0.448 258 L N 0.101 121.335 121.223 0.018 0.000 2.034 258 L HA -0.059 4.310 4.340 0.049 0.000 0.203 258 L C 2.618 179.501 176.870 0.023 0.000 1.074 258 L CA 2.796 57.650 54.840 0.024 0.000 0.748 258 L CB -1.056 41.004 42.059 0.002 0.000 0.905 258 L HN 0.477 nan 8.230 nan 0.000 0.439 259 T N -2.375 112.191 114.554 0.020 0.000 3.118 259 T HA -0.060 4.319 4.350 0.049 0.000 0.269 259 T C 1.577 176.369 174.700 0.153 0.000 1.166 259 T CA 0.813 62.946 62.100 0.054 0.000 1.073 259 T CB -0.755 68.137 68.868 0.040 0.000 0.884 259 T HN 0.402 nan 8.240 nan 0.000 0.550 260 A N 0.896 123.787 122.820 0.119 0.000 2.132 260 A HA 0.415 4.764 4.320 0.049 0.000 0.213 260 A C 2.356 180.053 177.584 0.189 0.000 1.154 260 A CA 0.808 52.919 52.037 0.124 0.000 0.753 260 A CB -0.136 18.905 19.000 0.070 0.000 0.826 260 A HN 0.795 nan 8.150 nan 0.000 0.469 261 V N -5.648 114.380 119.914 0.191 0.000 3.350 261 V HA 0.435 4.584 4.120 0.049 0.000 0.246 261 V C 0.345 176.491 176.094 0.086 0.000 1.363 261 V CA -0.355 62.049 62.300 0.173 0.000 1.162 261 V CB -0.142 31.711 31.823 0.051 0.000 0.947 261 V HN 0.169 nan 8.190 nan 0.000 0.454 262 R N 1.504 121.954 120.500 -0.084 0.000 2.445 262 R HA 0.727 5.097 4.340 0.049 0.000 0.308 262 R C -0.009 175.931 176.300 -0.600 0.000 0.961 262 R CA 0.176 56.077 56.100 -0.332 0.000 0.862 262 R CB 1.644 31.785 30.300 -0.265 0.000 1.144 262 R HN 0.446 nan 8.270 nan 0.000 0.447 263 A N 3.870 126.160 122.820 -0.884 0.000 3.046 263 A HA 0.099 4.448 4.320 0.049 0.000 0.259 263 A C -0.128 177.133 177.584 -0.538 0.000 1.843 263 A CA 0.134 51.589 52.037 -0.970 0.000 1.451 263 A CB -0.404 18.079 19.000 -0.861 0.000 1.025 263 A HN 0.608 nan 8.150 nan 0.000 0.625 264 E N -0.054 119.890 120.200 -0.426 0.000 2.227 264 E HA 0.437 4.817 4.350 0.049 0.000 0.268 264 E C -1.528 174.916 176.600 -0.261 0.000 0.907 264 E CA -0.823 55.422 56.400 -0.259 0.000 0.786 264 E CB 1.271 30.869 29.700 -0.171 0.000 1.191 264 E HN 0.512 nan 8.360 nan 0.000 0.411 265 Y N 1.454 121.698 120.300 -0.093 0.000 2.393 265 Y HA 0.204 4.788 4.550 0.058 0.000 0.338 265 Y C -2.065 173.819 175.900 -0.027 0.000 1.029 265 Y CA -2.349 55.717 58.100 -0.057 0.000 1.239 265 Y CB 0.148 38.573 38.460 -0.058 0.000 1.170 265 Y HN 0.273 nan 8.280 nan 0.000 0.515 266 P HA 0.137 nan 4.420 nan 0.000 0.275 266 P C 0.158 177.515 177.300 0.094 0.000 1.228 266 P CA -0.162 62.979 63.100 0.067 0.000 0.786 266 P CB 0.921 32.642 31.700 0.035 0.000 0.927 267 L N 0.572 121.842 121.223 0.079 0.000 2.640 267 L HA 0.186 4.555 4.340 0.049 0.000 0.230 267 L C 0.876 177.762 176.870 0.026 0.000 1.123 267 L CA 0.181 55.067 54.840 0.077 0.000 0.900 267 L CB -0.287 41.830 42.059 0.096 0.000 1.146 267 L HN 0.417 nan 8.230 nan 0.000 0.484 268 N N 2.041 120.751 118.700 0.017 0.000 2.414 268 N HA 0.139 4.908 4.740 0.049 0.000 0.256 268 N C -1.571 173.927 175.510 -0.020 0.000 1.029 268 N CA -1.602 51.445 53.050 -0.005 0.000 0.948 268 N CB 1.752 40.248 38.487 0.016 0.000 1.102 268 N HN -0.084 nan 8.380 nan 0.000 0.496 269 P HA -0.125 nan 4.420 nan 0.000 0.225 269 P C 0.638 177.868 177.300 -0.116 0.000 1.148 269 P CA 1.137 64.162 63.100 -0.126 0.000 0.779 269 P CB 0.450 32.029 31.700 -0.202 0.000 0.780 270 H N 0.452 119.523 119.070 0.002 0.000 2.298 270 H HA 0.052 4.638 4.556 0.050 0.000 0.318 270 H C 0.848 176.177 175.328 0.002 0.000 1.064 270 H CA 0.149 56.197 56.048 0.000 0.000 1.415 270 H CB -1.038 28.720 29.762 -0.006 0.000 1.453 270 H HN -0.174 nan 8.280 nan 0.000 0.546 271 V N 2.760 122.771 119.914 0.162 0.000 2.877 271 V HA -0.140 4.010 4.120 0.049 0.000 0.294 271 V C 0.482 176.610 176.094 0.056 0.000 1.280 271 V CA 0.478 62.822 62.300 0.075 0.000 1.372 271 V CB -0.190 31.657 31.823 0.040 0.000 0.867 271 V HN 0.078 nan 8.190 nan 0.000 0.513 272 V N 4.506 124.447 119.914 0.045 0.000 2.713 272 V HA 0.432 4.581 4.120 0.049 0.000 0.307 272 V C 0.411 176.530 176.094 0.041 0.000 1.052 272 V CA -0.264 62.061 62.300 0.042 0.000 0.967 272 V CB 1.853 33.699 31.823 0.038 0.000 1.019 272 V HN 0.944 nan 8.190 nan 0.000 0.459 273 S N 1.434 117.162 115.700 0.047 0.000 2.632 273 S HA 0.235 4.735 4.470 0.049 0.000 0.267 273 S C 0.987 175.641 174.600 0.089 0.000 1.276 273 S CA -0.114 58.130 58.200 0.073 0.000 0.998 273 S CB 1.315 64.553 63.200 0.063 0.000 0.953 273 S HN 0.853 nan 8.310 nan 0.000 0.547 274 T N 2.607 117.247 114.554 0.144 0.000 3.086 274 T HA 0.303 4.682 4.350 0.049 0.000 0.250 274 T C -0.536 174.105 174.700 -0.098 0.000 1.074 274 T CA 0.296 62.406 62.100 0.017 0.000 0.988 274 T CB -0.210 68.647 68.868 -0.018 0.000 0.988 274 T HN 0.426 nan 8.240 nan 0.000 0.530 275 F N 1.370 121.334 119.950 0.022 0.000 2.557 275 F HA 0.419 4.980 4.527 0.055 0.000 0.336 275 F C 0.797 176.674 175.800 0.128 0.000 1.058 275 F CA -1.700 56.360 58.000 0.099 0.000 0.988 275 F CB 0.670 39.763 39.000 0.154 0.000 1.275 275 F HN -0.225 nan 8.300 nan 0.000 0.488 276 N N 2.669 121.627 118.700 0.431 0.000 3.167 276 N HA 0.104 4.873 4.740 0.049 0.000 0.318 276 N C -0.992 174.738 175.510 0.366 0.000 1.268 276 N CA 0.336 53.578 53.050 0.320 0.000 1.197 276 N CB -0.382 38.268 38.487 0.272 0.000 1.464 276 N HN 0.290 nan 8.380 nan 0.000 0.555 277 L N 0.975 122.313 121.223 0.192 0.000 2.307 277 L HA 0.292 4.661 4.340 0.049 0.000 0.284 277 L C 0.965 177.873 176.870 0.063 0.000 1.023 277 L CA -0.859 53.996 54.840 0.025 0.000 0.810 277 L CB 1.412 43.278 42.059 -0.321 0.000 1.231 277 L HN 0.291 nan 8.230 nan 0.000 0.423 278 E N 3.469 123.729 120.200 0.099 0.000 2.314 278 E HA 0.385 4.765 4.350 0.049 0.000 0.262 278 E C -2.495 174.169 176.600 0.107 0.000 1.093 278 E CA -2.194 54.245 56.400 0.065 0.000 0.908 278 E CB 0.209 29.898 29.700 -0.019 0.000 1.091 278 E HN 0.265 nan 8.360 nan 0.000 0.425 279 P HA -0.056 nan 4.420 nan 0.000 0.258 279 P C 0.409 177.731 177.300 0.037 0.000 1.187 279 P CA 0.344 63.474 63.100 0.050 0.000 0.767 279 P CB 0.244 31.953 31.700 0.016 0.000 0.770 280 I N 3.674 124.294 120.570 0.084 0.000 2.300 280 I HA -0.373 3.826 4.170 0.049 0.000 0.252 280 I C 1.719 177.789 176.117 -0.078 0.000 1.119 280 I CA 1.867 63.154 61.300 -0.022 0.000 1.384 280 I CB -0.005 38.026 38.000 0.050 0.000 1.062 280 I HN 0.369 nan 8.210 nan 0.000 0.426 281 A N -0.026 122.776 122.820 -0.029 0.000 2.067 281 A HA -0.150 4.199 4.320 0.049 0.000 0.219 281 A C 2.085 179.637 177.584 -0.053 0.000 1.158 281 A CA 1.050 53.068 52.037 -0.032 0.000 0.661 281 A CB -0.312 18.679 19.000 -0.015 0.000 0.801 281 A HN 0.293 nan 8.150 nan 0.000 0.452 282 K N -0.119 120.243 120.400 -0.064 0.000 2.486 282 K HA 0.150 4.500 4.320 0.049 0.000 0.194 282 K C 1.437 177.958 176.600 -0.132 0.000 1.033 282 K CA 0.354 56.593 56.287 -0.080 0.000 1.004 282 K CB -0.284 32.176 32.500 -0.066 0.000 0.798 282 K HN 0.547 nan 8.250 nan 0.000 0.495 283 L N 0.519 121.639 121.223 -0.172 0.000 2.240 283 L HA -0.046 4.324 4.340 0.049 0.000 0.211 283 L C 0.023 176.805 176.870 -0.146 0.000 1.106 283 L CA 0.406 55.114 54.840 -0.220 0.000 0.793 283 L CB -0.403 41.457 42.059 -0.332 0.000 0.927 283 L HN 0.261 nan 8.230 nan 0.000 0.446 284 E N -0.098 120.038 120.200 -0.106 0.000 2.230 284 E HA -0.205 4.174 4.350 0.049 0.000 0.206 284 E C 0.053 176.623 176.600 -0.050 0.000 1.309 284 E CA 0.097 56.459 56.400 -0.063 0.000 0.697 284 E CB -1.015 28.644 29.700 -0.067 0.000 1.146 284 E HN 0.471 nan 8.360 nan 0.000 0.363 285 A N 2.124 124.915 122.820 -0.050 0.000 2.363 285 A HA 0.464 4.814 4.320 0.049 0.000 0.270 285 A C -1.691 175.891 177.584 -0.004 0.000 1.121 285 A CA -1.237 50.778 52.037 -0.037 0.000 0.800 285 A CB 0.336 19.300 19.000 -0.060 0.000 1.052 285 A HN 0.090 nan 8.150 nan 0.000 0.493 286 P HA -0.036 nan 4.420 nan 0.000 0.266 286 P C -0.690 176.623 177.300 0.022 0.000 1.195 286 P CA 0.130 63.230 63.100 0.001 0.000 0.768 286 P CB 0.487 32.176 31.700 -0.019 0.000 0.838 287 Q N 1.942 121.757 119.800 0.024 0.000 2.296 287 Q HA 0.427 4.796 4.340 0.049 0.000 0.257 287 Q C -0.748 175.270 176.000 0.030 0.000 0.942 287 Q CA -0.632 55.194 55.803 0.038 0.000 0.939 287 Q CB 0.676 29.428 28.738 0.023 0.000 1.198 287 Q HN 0.365 nan 8.270 nan 0.000 0.429 288 V N 0.984 120.925 119.914 0.045 0.000 2.760 288 V HA 0.547 4.696 4.120 0.049 0.000 0.309 288 V C -0.001 176.120 176.094 0.046 0.000 1.077 288 V CA -1.041 61.279 62.300 0.034 0.000 0.910 288 V CB 1.291 33.128 31.823 0.022 0.000 1.008 288 V HN 0.879 nan 8.190 nan 0.000 0.424 289 S N 3.128 118.850 115.700 0.037 0.000 2.572 289 S HA 0.564 5.063 4.470 0.049 0.000 0.267 289 S C 0.727 175.358 174.600 0.051 0.000 1.361 289 S CA 0.100 58.326 58.200 0.045 0.000 1.009 289 S CB 0.473 63.695 63.200 0.038 0.000 0.888 289 S HN 2.117 nan 8.310 nan 0.000 0.553 290 A N 1.402 124.258 122.820 0.060 0.000 2.387 290 A HA 0.467 4.817 4.320 0.049 0.000 0.251 290 A C 0.617 178.225 177.584 0.039 0.000 1.113 290 A CA -0.227 51.840 52.037 0.049 0.000 0.794 290 A CB -0.494 18.536 19.000 0.049 0.000 1.069 290 A HN 0.866 nan 8.150 nan 0.000 0.506 291 T N 1.318 115.890 114.554 0.030 0.000 2.756 291 T HA 0.512 4.892 4.350 0.049 0.000 0.290 291 T C 0.581 175.299 174.700 0.031 0.000 0.985 291 T CA 0.100 62.218 62.100 0.030 0.000 0.955 291 T CB 0.746 69.630 68.868 0.026 0.000 0.930 291 T HN 0.925 nan 8.240 nan 0.000 0.451 292 T N -0.590 113.986 114.554 0.036 0.000 2.814 292 T HA 0.297 4.676 4.350 0.049 0.000 0.284 292 T C 1.977 176.699 174.700 0.037 0.000 0.998 292 T CA -0.296 61.826 62.100 0.036 0.000 0.935 292 T CB 0.414 69.303 68.868 0.036 0.000 1.167 292 T HN 0.356 nan 8.240 nan 0.000 0.545 293 V N -1.288 118.647 119.914 0.035 0.000 2.515 293 V HA -0.067 4.082 4.120 0.049 0.000 0.250 293 V C 2.292 178.411 176.094 0.041 0.000 1.058 293 V CA 1.757 64.079 62.300 0.036 0.000 1.064 293 V CB -1.504 30.338 31.823 0.031 0.000 0.675 293 V HN 0.824 nan 8.190 nan 0.000 0.461 294 S N 0.536 116.260 115.700 0.041 0.000 2.387 294 S HA -0.091 4.408 4.470 0.049 0.000 0.226 294 S C 1.841 176.486 174.600 0.075 0.000 1.026 294 S CA 1.588 59.816 58.200 0.047 0.000 0.972 294 S CB -0.279 62.940 63.200 0.032 0.000 0.814 294 S HN 0.800 nan 8.310 nan 0.000 0.477 295 E N 1.599 121.843 120.200 0.074 0.000 2.047 295 E HA -0.110 4.269 4.350 0.049 0.000 0.191 295 E C 1.996 178.649 176.600 0.088 0.000 0.987 295 E CA 0.866 57.325 56.400 0.099 0.000 0.799 295 E CB -0.142 29.600 29.700 0.070 0.000 0.752 295 E HN 0.408 nan 8.360 nan 0.000 0.449 296 K N 0.685 121.121 120.400 0.061 0.000 2.152 296 K HA -0.213 4.137 4.320 0.049 0.000 0.206 296 K C 2.172 178.805 176.600 0.056 0.000 1.048 296 K CA 1.346 57.663 56.287 0.049 0.000 0.933 296 K CB -0.033 32.493 32.500 0.045 0.000 0.721 296 K HN -0.008 nan 8.250 nan 0.000 0.447 297 E N 0.660 120.903 120.200 0.072 0.000 2.047 297 E HA -0.225 4.155 4.350 0.049 0.000 0.191 297 E C 1.931 178.601 176.600 0.116 0.000 0.987 297 E CA 1.499 57.947 56.400 0.079 0.000 0.799 297 E CB -0.187 29.556 29.700 0.072 0.000 0.752 297 E HN 0.306 nan 8.360 nan 0.000 0.449 298 H N -0.116 118.967 119.070 0.021 0.000 2.353 298 H HA 0.075 4.659 4.556 0.046 0.000 0.300 298 H C 1.691 177.034 175.328 0.024 0.000 1.090 298 H CA 2.114 58.174 56.048 0.020 0.000 1.327 298 H CB -0.551 29.220 29.762 0.015 0.000 1.383 298 H HN 0.219 nan 8.280 nan 0.000 0.508 299 A N -0.777 121.985 122.820 -0.097 0.000 1.969 299 A HA -0.121 4.229 4.320 0.049 0.000 0.218 299 A C 2.503 180.054 177.584 -0.056 0.000 1.169 299 A CA 1.847 53.796 52.037 -0.145 0.000 0.635 299 A CB -0.839 18.120 19.000 -0.068 0.000 0.810 299 A HN 0.549 nan 8.150 nan 0.000 0.445 300 T N -0.532 114.024 114.554 0.003 0.000 2.821 300 T HA -0.087 4.292 4.350 0.049 0.000 0.267 300 T C 2.040 176.757 174.700 0.028 0.000 1.046 300 T CA 1.354 63.473 62.100 0.032 0.000 1.139 300 T CB -0.179 68.716 68.868 0.044 0.000 0.871 300 T HN 0.482 nan 8.240 nan 0.000 0.454 301 R N 0.373 120.890 120.500 0.028 0.000 2.115 301 R HA 0.141 4.511 4.340 0.049 0.000 0.226 301 R C 2.295 178.604 176.300 0.015 0.000 1.100 301 R CA 0.732 56.855 56.100 0.038 0.000 0.980 301 R CB -0.357 29.989 30.300 0.077 0.000 0.875 301 R HN 0.363 nan 8.270 nan 0.000 0.445 302 L N 0.421 121.623 121.223 -0.036 0.000 2.201 302 L HA -0.146 4.223 4.340 0.049 0.000 0.212 302 L C 2.234 179.098 176.870 -0.010 0.000 1.105 302 L CA 0.781 55.590 54.840 -0.051 0.000 0.775 302 L CB -0.269 41.700 42.059 -0.150 0.000 0.913 302 L HN 0.220 nan 8.230 nan 0.000 0.440 303 L N 0.072 121.304 121.223 0.015 0.000 1.948 303 L HA -0.242 4.127 4.340 0.049 0.000 0.212 303 L C 2.787 179.681 176.870 0.040 0.000 1.074 303 L CA 1.931 56.807 54.840 0.059 0.000 0.753 303 L CB -0.455 41.661 42.059 0.095 0.000 0.888 303 L HN 0.376 nan 8.230 nan 0.000 0.432 304 E N -0.630 119.590 120.200 0.033 0.000 2.160 304 E HA -0.314 4.066 4.350 0.049 0.000 0.195 304 E C 1.991 178.598 176.600 0.011 0.000 0.991 304 E CA 1.254 57.667 56.400 0.021 0.000 0.810 304 E CB -0.404 29.309 29.700 0.021 0.000 0.742 304 E HN 0.591 nan 8.360 nan 0.000 0.466 305 Q N 0.810 120.616 119.800 0.011 0.000 2.045 305 Q HA -0.156 4.214 4.340 0.049 0.000 0.206 305 Q C 2.318 178.313 176.000 -0.008 0.000 0.991 305 Q CA 1.884 57.690 55.803 0.005 0.000 0.851 305 Q CB -0.304 28.439 28.738 0.009 0.000 0.911 305 Q HN 0.469 nan 8.270 nan 0.000 0.418 306 A N -0.276 122.535 122.820 -0.014 0.000 2.216 306 A HA 0.116 4.465 4.320 0.049 0.000 0.214 306 A C 1.514 179.078 177.584 -0.033 0.000 1.160 306 A CA 1.091 53.106 52.037 -0.036 0.000 0.725 306 A CB -0.535 18.434 19.000 -0.051 0.000 0.784 306 A HN 0.570 nan 8.150 nan 0.000 0.472 307 G N -2.092 106.700 108.800 -0.013 0.000 2.141 307 G HA2 -0.275 3.714 3.960 0.049 0.000 0.242 307 G HA3 -0.275 3.714 3.960 0.049 0.000 0.242 307 G C 0.642 175.542 174.900 -0.000 0.000 0.982 307 G CA 0.447 45.540 45.100 -0.012 0.000 0.662 307 G HN 0.398 nan 8.290 nan 0.000 0.527 308 M N -0.563 119.049 119.600 0.020 0.000 2.561 308 M HA 0.292 4.801 4.480 0.049 0.000 0.238 308 M C 1.062 177.381 176.300 0.032 0.000 1.131 308 M CA 0.923 56.248 55.300 0.042 0.000 1.046 308 M CB 0.347 33.008 32.600 0.103 0.000 1.532 308 M HN 0.300 nan 8.290 nan 0.000 0.497 309 K N 0.000 120.414 120.400 0.023 0.000 2.780 309 K HA 0.000 4.349 4.320 0.049 0.000 0.191 309 K CA 0.000 56.299 56.287 0.020 0.000 0.838 309 K CB 0.000 32.521 32.500 0.035 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543