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 3bki_1_P DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.030 0.000 1.109 5 T CA 0.000 62.133 62.100 0.054 0.000 1.349 5 T CB 0.000 68.889 68.868 0.035 0.000 0.612 6 V N 3.262 123.197 119.914 0.035 0.000 2.637 6 V HA 0.249 4.574 4.120 0.343 0.000 0.296 6 V C 0.515 176.604 176.094 -0.008 0.000 1.046 6 V CA -0.313 61.935 62.300 -0.086 0.000 1.066 6 V CB 1.294 32.885 31.823 -0.387 0.000 0.968 6 V HN 0.717 nan 8.190 nan 0.000 0.483 7 V N 6.368 126.257 119.914 -0.042 0.000 2.364 7 V HA 0.240 4.565 4.120 0.343 0.000 0.272 7 V C 0.067 176.149 176.094 -0.019 0.000 1.036 7 V CA -0.338 61.959 62.300 -0.005 0.000 0.880 7 V CB 1.540 33.353 31.823 -0.017 0.000 0.991 7 V HN 0.616 nan 8.190 nan 0.000 0.460 8 V N 4.656 124.591 119.914 0.035 0.000 2.364 8 V HA 0.300 4.625 4.120 0.343 0.000 0.272 8 V C 0.559 176.644 176.094 -0.015 0.000 1.036 8 V CA -0.132 62.175 62.300 0.011 0.000 0.880 8 V CB 1.588 33.459 31.823 0.079 0.000 0.991 8 V HN 0.903 nan 8.190 nan 0.000 0.460 9 T N 3.999 118.523 114.554 -0.049 0.000 2.882 9 T HA 0.580 5.136 4.350 0.343 0.000 0.287 9 T C -0.162 174.490 174.700 -0.080 0.000 0.992 9 T CA 0.106 62.167 62.100 -0.064 0.000 1.076 9 T CB 1.277 70.105 68.868 -0.067 0.000 0.961 9 T HN 0.918 nan 8.240 nan 0.000 0.490 10 T N 3.284 117.771 114.554 -0.112 0.000 2.731 10 T HA 0.669 5.225 4.350 0.343 0.000 0.300 10 T C -1.736 172.859 174.700 -0.174 0.000 1.283 10 T CA -0.683 61.338 62.100 -0.132 0.000 1.005 10 T CB 1.154 69.937 68.868 -0.142 0.000 1.420 10 T HN 0.667 nan 8.240 nan 0.000 0.503 11 I N 1.523 121.980 120.570 -0.188 0.000 2.647 11 I HA 0.535 4.911 4.170 0.343 0.000 0.295 11 I C -1.132 174.878 176.117 -0.178 0.000 1.078 11 I CA -1.304 59.861 61.300 -0.226 0.000 1.048 11 I CB 1.733 39.507 38.000 -0.378 0.000 1.239 11 I HN 0.576 nan 8.210 nan 0.000 0.421 12 L N 6.235 127.363 121.223 -0.158 0.000 2.401 12 L HA 0.312 4.858 4.340 0.343 0.000 0.283 12 L C -0.590 176.244 176.870 -0.061 0.000 1.151 12 L CA 0.247 55.024 54.840 -0.105 0.000 0.942 12 L CB -0.151 41.860 42.059 -0.079 0.000 1.283 12 L HN 0.486 nan 8.230 nan 0.000 0.442 13 E N 1.842 122.032 120.200 -0.017 0.000 2.260 13 E HA 0.300 4.855 4.350 0.343 0.000 0.266 13 E C -0.989 175.646 176.600 0.059 0.000 0.887 13 E CA -0.412 56.025 56.400 0.063 0.000 0.777 13 E CB 1.508 31.290 29.700 0.137 0.000 1.205 13 E HN 0.310 nan 8.360 nan 0.000 0.414 14 S N 5.715 121.375 115.700 -0.066 0.000 2.549 14 S HA 0.227 4.902 4.470 0.343 0.000 0.279 14 S C -1.864 172.251 174.600 -0.809 0.000 1.321 14 S CA -0.798 57.210 58.200 -0.321 0.000 1.054 14 S CB 0.914 64.024 63.200 -0.150 0.000 0.899 14 S HN 0.532 nan 8.310 nan 0.000 0.497 15 P HA 0.201 nan 4.420 nan 0.000 0.259 15 P C -0.073 176.710 177.300 -0.860 0.000 1.530 15 P CA -0.085 62.404 63.100 -1.018 0.000 1.022 15 P CB -0.035 30.997 31.700 -1.114 0.000 1.514 16 Y N 0.125 120.195 120.300 -0.383 0.000 2.133 16 Y HA -0.009 4.759 4.550 0.362 0.000 0.287 16 Y C 1.412 177.154 175.900 -0.262 0.000 1.134 16 Y CA 1.044 59.010 58.100 -0.224 0.000 1.133 16 Y CB -0.310 38.079 38.460 -0.117 0.000 0.987 16 Y HN -0.232 nan 8.280 nan 0.000 0.502 17 V N 1.105 120.967 119.914 -0.086 0.000 2.711 17 V HA 0.386 4.711 4.120 0.343 0.000 0.304 17 V C -0.646 175.386 176.094 -0.104 0.000 1.097 17 V CA -1.017 61.205 62.300 -0.130 0.000 0.906 17 V CB 1.852 33.578 31.823 -0.161 0.000 1.015 17 V HN 0.074 nan 8.190 nan 0.000 0.427 18 M N 4.577 124.144 119.600 -0.055 0.000 2.531 18 M HA 0.636 5.321 4.480 0.343 0.000 0.286 18 M C -1.064 175.295 176.300 0.098 0.000 1.232 18 M CA -0.772 54.528 55.300 -0.001 0.000 0.877 18 M CB 2.523 35.104 32.600 -0.031 0.000 1.726 18 M HN 0.354 nan 8.290 nan 0.000 0.463 19 M N 1.868 121.503 119.600 0.059 0.000 2.200 19 M HA 0.317 5.003 4.480 0.343 0.000 0.355 19 M C -0.213 176.118 176.300 0.051 0.000 1.283 19 M CA 0.122 55.420 55.300 -0.003 0.000 1.124 19 M CB -0.067 32.370 32.600 -0.271 0.000 1.625 19 M HN 0.551 nan 8.290 nan 0.000 0.463 20 K N 1.470 121.916 120.400 0.077 0.000 2.380 20 K HA -0.045 4.481 4.320 0.343 0.000 0.267 20 K C 1.007 177.710 176.600 0.172 0.000 0.990 20 K CA -0.073 56.283 56.287 0.116 0.000 0.946 20 K CB 0.734 33.289 32.500 0.091 0.000 0.937 20 K HN 0.381 nan 8.250 nan 0.000 0.491 21 K N 2.067 122.546 120.400 0.132 0.000 2.103 21 K HA -0.161 4.364 4.320 0.343 0.000 0.207 21 K C 0.907 177.557 176.600 0.084 0.000 1.048 21 K CA 1.752 58.113 56.287 0.124 0.000 0.930 21 K CB -0.018 32.528 32.500 0.077 0.000 0.716 21 K HN 0.642 nan 8.250 nan 0.000 0.444 22 N N 0.209 118.936 118.700 0.044 0.000 2.376 22 N HA -0.042 4.903 4.740 0.343 0.000 0.249 22 N C 0.564 176.032 175.510 -0.070 0.000 1.140 22 N CA 0.137 53.165 53.050 -0.036 0.000 0.870 22 N CB -0.684 37.792 38.487 -0.018 0.000 1.124 22 N HN 0.507 nan 8.380 nan 0.000 0.505 23 H N -0.217 118.831 119.070 -0.037 0.000 2.426 23 H HA 0.010 4.773 4.556 0.344 0.000 0.298 23 H C 1.082 176.367 175.328 -0.072 0.000 1.107 23 H CA 1.341 57.343 56.048 -0.077 0.000 1.298 23 H CB 0.042 29.743 29.762 -0.101 0.000 1.377 23 H HN 0.101 nan 8.280 nan 0.000 0.519 24 E N 0.669 120.581 120.200 -0.480 0.000 2.204 24 E HA -0.114 4.441 4.350 0.343 0.000 0.195 24 E C 1.936 178.458 176.600 -0.130 0.000 0.990 24 E CA 1.103 57.342 56.400 -0.268 0.000 0.821 24 E CB -0.150 29.370 29.700 -0.301 0.000 0.750 24 E HN 0.704 nan 8.360 nan 0.000 0.477 25 M N 0.111 119.642 119.600 -0.115 0.000 2.619 25 M HA 0.058 4.744 4.480 0.343 0.000 0.251 25 M C 0.682 176.951 176.300 -0.051 0.000 1.106 25 M CA 0.556 55.815 55.300 -0.068 0.000 1.086 25 M CB 0.170 32.736 32.600 -0.057 0.000 1.465 25 M HN -0.097 nan 8.290 nan 0.000 0.506 26 L N -0.299 120.892 121.223 -0.053 0.000 2.286 26 L HA 0.557 5.103 4.340 0.343 0.000 0.265 26 L C -0.238 176.599 176.870 -0.055 0.000 1.012 26 L CA -0.995 53.817 54.840 -0.047 0.000 0.818 26 L CB 1.628 43.659 42.059 -0.047 0.000 1.337 26 L HN 0.069 nan 8.230 nan 0.000 0.438 27 E N -0.775 119.390 120.200 -0.057 0.000 2.433 27 E HA 0.674 5.229 4.350 0.343 0.000 0.273 27 E C -0.141 176.419 176.600 -0.067 0.000 0.950 27 E CA -0.704 55.661 56.400 -0.059 0.000 0.796 27 E CB 1.798 31.476 29.700 -0.035 0.000 1.330 27 E HN 0.730 nan 8.360 nan 0.000 0.455 28 G N 1.604 110.374 108.800 -0.050 0.000 2.574 28 G HA2 -0.374 3.791 3.960 0.343 0.000 0.282 28 G HA3 -0.374 3.791 3.960 0.343 0.000 0.282 28 G C 0.423 175.309 174.900 -0.023 0.000 1.257 28 G CA 0.477 45.563 45.100 -0.024 0.000 0.956 28 G HN 0.621 nan 8.290 nan 0.000 0.560 29 N N 1.217 119.926 118.700 0.015 0.000 2.364 29 N HA -0.055 4.891 4.740 0.343 0.000 0.183 29 N C 1.860 177.403 175.510 0.054 0.000 1.022 29 N CA 1.457 54.569 53.050 0.103 0.000 0.883 29 N CB -0.222 38.279 38.487 0.023 0.000 0.965 29 N HN 0.580 nan 8.380 nan 0.000 0.438 30 E N 0.727 120.911 120.200 -0.027 0.000 2.409 30 E HA -0.061 4.494 4.350 0.343 0.000 0.198 30 E C 1.580 178.121 176.600 -0.099 0.000 1.024 30 E CA 0.246 56.627 56.400 -0.031 0.000 0.861 30 E CB -0.063 29.620 29.700 -0.028 0.000 0.788 30 E HN 0.430 nan 8.360 nan 0.000 0.521 31 R N -0.422 119.910 120.500 -0.281 0.000 2.189 31 R HA -0.040 4.506 4.340 0.343 0.000 0.218 31 R C 0.195 176.206 176.300 -0.482 0.000 1.074 31 R CA 0.666 56.494 56.100 -0.453 0.000 0.991 31 R CB 0.123 29.938 30.300 -0.809 0.000 0.883 31 R HN 0.105 nan 8.270 nan 0.000 0.457 32 Y N 0.231 120.550 120.300 0.032 0.000 2.528 32 Y HA 0.329 5.088 4.550 0.349 0.000 0.335 32 Y C 0.090 176.006 175.900 0.025 0.000 1.093 32 Y CA -1.546 56.560 58.100 0.010 0.000 1.134 32 Y CB 1.221 39.677 38.460 -0.006 0.000 1.253 32 Y HN -0.017 nan 8.280 nan 0.000 0.478 33 E N -0.060 120.239 120.200 0.165 0.000 2.413 33 E HA 0.816 5.372 4.350 0.343 0.000 0.277 33 E C -0.749 175.710 176.600 -0.235 0.000 0.958 33 E CA -1.187 55.263 56.400 0.084 0.000 0.779 33 E CB 2.618 32.450 29.700 0.219 0.000 1.278 33 E HN 0.940 nan 8.360 nan 0.000 0.456 34 G N 0.137 108.544 108.800 -0.654 0.000 2.351 34 G HA2 -0.125 4.041 3.960 0.343 0.000 0.353 34 G HA3 -0.125 4.041 3.960 0.343 0.000 0.353 34 G C -0.612 173.576 174.900 -1.187 0.000 1.358 34 G CA -0.319 43.869 45.100 -1.520 0.000 0.995 34 G HN 0.609 nan 8.290 nan 0.000 0.611 35 Y N -0.083 119.359 120.300 -1.430 0.000 2.114 35 Y HA -0.137 4.619 4.550 0.343 0.000 0.282 35 Y C 2.931 178.735 175.900 -0.161 0.000 1.165 35 Y CA 3.064 60.844 58.100 -0.533 0.000 1.148 35 Y CB -0.392 37.981 38.460 -0.146 0.000 0.972 35 Y HN 0.548 nan 8.280 nan 0.000 0.504 36 C N -1.071 118.328 119.300 0.164 0.000 2.481 36 C HA -0.023 4.643 4.460 0.343 0.000 0.275 36 C C 2.737 177.697 174.990 -0.051 0.000 1.419 36 C CA 0.672 59.742 59.018 0.087 0.000 1.773 36 C CB -1.140 26.674 27.740 0.124 0.000 1.862 36 C HN 0.490 nan 8.230 nan 0.000 0.530 37 V N 1.148 121.023 119.914 -0.065 0.000 2.323 37 V HA -0.159 4.167 4.120 0.343 0.000 0.244 37 V C 2.115 178.219 176.094 0.016 0.000 1.041 37 V CA 2.108 64.411 62.300 0.005 0.000 1.025 37 V CB -0.614 31.230 31.823 0.035 0.000 0.656 37 V HN 0.420 nan 8.190 nan 0.000 0.451 38 D N 0.030 120.429 120.400 -0.001 0.000 2.117 38 D HA -0.153 4.693 4.640 0.343 0.000 0.197 38 D C 1.950 178.200 176.300 -0.084 0.000 0.987 38 D CA 1.127 55.139 54.000 0.021 0.000 0.829 38 D CB -0.327 40.532 40.800 0.097 0.000 0.961 38 D HN 0.312 nan 8.370 nan 0.000 0.460 39 L N 0.986 122.089 121.223 -0.199 0.000 2.017 39 L HA -0.078 4.468 4.340 0.343 0.000 0.208 39 L C 2.142 178.895 176.870 -0.196 0.000 1.073 39 L CA 1.797 56.489 54.840 -0.247 0.000 0.745 39 L CB -0.885 40.954 42.059 -0.366 0.000 0.894 39 L HN -0.014 nan 8.230 nan 0.000 0.432 40 A N -0.429 122.279 122.820 -0.186 0.000 1.908 40 A HA -0.192 4.334 4.320 0.343 0.000 0.218 40 A C 2.464 179.821 177.584 -0.379 0.000 1.181 40 A CA 2.128 53.994 52.037 -0.285 0.000 0.627 40 A CB -1.260 17.584 19.000 -0.260 0.000 0.818 40 A HN 0.597 nan 8.150 nan 0.000 0.445 41 A N -0.560 122.169 122.820 -0.152 0.000 1.902 41 A HA -0.163 4.363 4.320 0.343 0.000 0.217 41 A C 1.974 179.496 177.584 -0.104 0.000 1.181 41 A CA 1.676 53.690 52.037 -0.040 0.000 0.623 41 A CB -0.429 18.625 19.000 0.090 0.000 0.818 41 A HN 0.521 nan 8.150 nan 0.000 0.443 42 E N -0.113 120.040 120.200 -0.079 0.000 2.072 42 E HA -0.138 4.417 4.350 0.343 0.000 0.191 42 E C 2.067 178.669 176.600 0.005 0.000 0.985 42 E CA 0.962 57.362 56.400 0.000 0.000 0.801 42 E CB -0.338 29.376 29.700 0.024 0.000 0.750 42 E HN 0.561 nan 8.360 nan 0.000 0.452 43 I N 1.205 121.706 120.570 -0.115 0.000 2.179 43 I HA -0.208 4.168 4.170 0.343 0.000 0.242 43 I C 2.504 178.392 176.117 -0.381 0.000 1.088 43 I CA 1.025 62.247 61.300 -0.130 0.000 1.357 43 I CB -1.442 36.505 38.000 -0.088 0.000 1.051 43 I HN -0.053 nan 8.210 nan 0.000 0.409 44 A N 0.902 123.316 122.820 -0.676 0.000 1.908 44 A HA -0.266 4.259 4.320 0.343 0.000 0.218 44 A C 2.481 179.660 177.584 -0.675 0.000 1.181 44 A CA 2.076 53.359 52.037 -1.257 0.000 0.627 44 A CB -0.618 17.900 19.000 -0.804 0.000 0.818 44 A HN 0.410 nan 8.150 nan 0.000 0.445 45 K N -1.063 119.123 120.400 -0.356 0.000 2.002 45 K HA -0.236 4.289 4.320 0.343 0.000 0.209 45 K C 1.817 178.229 176.600 -0.313 0.000 1.048 45 K CA 1.933 58.046 56.287 -0.290 0.000 0.930 45 K CB -0.344 31.990 32.500 -0.277 0.000 0.714 45 K HN 0.652 nan 8.250 nan 0.000 0.438 46 H N -1.353 117.612 119.070 -0.175 0.000 2.521 46 H HA -0.013 4.748 4.556 0.343 0.000 0.286 46 H C 1.454 176.721 175.328 -0.102 0.000 1.034 46 H CA 1.170 57.150 56.048 -0.114 0.000 1.278 46 H CB 0.170 29.882 29.762 -0.083 0.000 1.386 46 H HN 0.235 nan 8.280 nan 0.000 0.567 47 C N -0.884 118.363 119.300 -0.087 0.000 3.070 47 C HA 0.389 5.055 4.460 0.343 0.000 0.280 47 C C 1.557 176.541 174.990 -0.010 0.000 1.264 47 C CA 0.401 59.416 59.018 -0.006 0.000 1.690 47 C CB -0.260 27.550 27.740 0.117 0.000 2.049 47 C HN 0.797 nan 8.230 nan 0.000 0.636 48 G N 2.100 110.817 108.800 -0.139 0.000 2.272 48 G HA2 -0.225 3.941 3.960 0.343 0.000 0.280 48 G HA3 -0.225 3.941 3.960 0.343 0.000 0.280 48 G C -0.351 174.580 174.900 0.053 0.000 1.067 48 G CA 0.595 45.660 45.100 -0.059 0.000 0.902 48 G HN 0.747 nan 8.290 nan 0.000 0.500 49 F N -1.833 118.146 119.950 0.048 0.000 2.593 49 F HA 0.929 5.661 4.527 0.342 0.000 0.320 49 F C -0.258 175.626 175.800 0.140 0.000 1.060 49 F CA -2.570 55.472 58.000 0.070 0.000 0.940 49 F CB 1.190 40.224 39.000 0.057 0.000 1.268 49 F HN -0.096 nan 8.300 nan 0.000 0.475 50 K N 1.732 122.391 120.400 0.432 0.000 2.098 50 K HA 0.456 4.981 4.320 0.343 0.000 0.258 50 K C -1.188 175.711 176.600 0.497 0.000 0.973 50 K CA -0.486 55.999 56.287 0.330 0.000 0.898 50 K CB 1.494 34.075 32.500 0.136 0.000 1.057 50 K HN 0.919 nan 8.250 nan 0.000 0.447 51 Y N -2.077 118.355 120.300 0.220 0.000 2.597 51 Y HA 0.578 5.334 4.550 0.344 0.000 0.340 51 Y C -1.006 174.960 175.900 0.110 0.000 1.097 51 Y CA -1.398 56.816 58.100 0.190 0.000 1.037 51 Y CB 1.450 40.105 38.460 0.324 0.000 1.305 51 Y HN 0.443 nan 8.280 nan 0.000 0.463 52 K N 2.912 123.386 120.400 0.124 0.000 2.413 52 K HA 0.579 5.105 4.320 0.343 0.000 0.257 52 K C -1.677 175.018 176.600 0.157 0.000 0.946 52 K CA -0.570 55.743 56.287 0.043 0.000 0.823 52 K CB 1.147 33.662 32.500 0.026 0.000 1.109 52 K HN 0.884 nan 8.250 nan 0.000 0.427 53 L N 3.923 125.255 121.223 0.181 0.000 2.367 53 L HA 0.285 4.830 4.340 0.343 0.000 0.275 53 L C 0.242 177.156 176.870 0.074 0.000 1.129 53 L CA -0.124 54.803 54.840 0.146 0.000 0.839 53 L CB 1.040 43.189 42.059 0.150 0.000 1.133 53 L HN 0.817 nan 8.230 nan 0.000 0.453 54 T N 0.619 115.168 114.554 -0.007 0.000 2.912 54 T HA 0.555 5.111 4.350 0.343 0.000 0.299 54 T C -0.453 174.187 174.700 -0.099 0.000 1.052 54 T CA -0.885 61.205 62.100 -0.017 0.000 0.996 54 T CB 1.821 70.692 68.868 0.005 0.000 1.070 54 T HN 0.142 nan 8.240 nan 0.000 0.465 55 I N 3.020 123.529 120.570 -0.100 0.000 2.395 55 I HA 0.222 4.597 4.170 0.343 0.000 0.289 55 I C 1.039 177.106 176.117 -0.083 0.000 1.023 55 I CA -1.104 60.115 61.300 -0.134 0.000 1.350 55 I CB 1.204 39.131 38.000 -0.122 0.000 1.409 55 I HN 0.692 nan 8.210 nan 0.000 0.507 56 V N 7.914 127.768 119.914 -0.100 0.000 2.539 56 V HA 0.007 4.333 4.120 0.343 0.000 0.300 56 V C 1.675 177.737 176.094 -0.054 0.000 1.019 56 V CA 0.908 63.162 62.300 -0.076 0.000 1.160 56 V CB 0.720 32.481 31.823 -0.103 0.000 0.901 56 V HN 1.048 nan 8.190 nan 0.000 0.481 57 G N 5.347 114.131 108.800 -0.026 0.000 2.505 57 G HA2 -0.299 3.867 3.960 0.343 0.000 0.220 57 G HA3 -0.299 3.867 3.960 0.343 0.000 0.220 57 G C 0.888 175.780 174.900 -0.013 0.000 1.145 57 G CA 1.092 46.185 45.100 -0.012 0.000 0.761 57 G HN 1.027 nan 8.290 nan 0.000 0.571 58 D N -1.020 119.373 120.400 -0.012 0.000 2.339 58 D HA 0.251 5.097 4.640 0.343 0.000 0.217 58 D C 1.671 177.953 176.300 -0.031 0.000 1.050 58 D CA 0.566 54.561 54.000 -0.009 0.000 0.856 58 D CB -0.594 40.213 40.800 0.012 0.000 0.922 58 D HN 0.593 nan 8.370 nan 0.000 0.518 59 G N 0.213 108.976 108.800 -0.062 0.000 2.179 59 G HA2 -0.328 3.837 3.960 0.343 0.000 0.257 59 G HA3 -0.328 3.837 3.960 0.343 0.000 0.257 59 G C 0.063 174.869 174.900 -0.157 0.000 1.010 59 G CA 0.491 45.528 45.100 -0.106 0.000 0.736 59 G HN 0.498 nan 8.290 nan 0.000 0.513 60 K N -1.726 118.593 120.400 -0.136 0.000 2.238 60 K HA 0.641 5.167 4.320 0.343 0.000 0.239 60 K C 0.696 177.187 176.600 -0.181 0.000 0.987 60 K CA -1.058 55.153 56.287 -0.127 0.000 0.857 60 K CB 1.183 33.687 32.500 0.006 0.000 1.154 60 K HN 0.025 nan 8.250 nan 0.000 0.439 61 Y N 0.314 120.635 120.300 0.036 0.000 2.138 61 Y HA 0.096 4.841 4.550 0.325 0.000 0.286 61 Y C 1.111 177.057 175.900 0.076 0.000 1.115 61 Y CA 1.000 59.120 58.100 0.033 0.000 1.105 61 Y CB 0.559 39.039 38.460 0.033 0.000 1.004 61 Y HN 0.736 nan 8.280 nan 0.000 0.494 62 G N -0.578 108.403 108.800 0.302 0.000 1.873 62 G HA2 0.475 4.641 3.960 0.343 0.000 0.199 62 G HA3 0.475 4.641 3.960 0.343 0.000 0.199 62 G C -1.800 173.360 174.900 0.435 0.000 1.821 62 G CA -0.299 45.003 45.100 0.336 0.000 0.955 62 G HN 0.407 nan 8.290 nan 0.000 0.616 63 A N 2.676 125.703 122.820 0.345 0.000 2.498 63 A HA 0.930 5.456 4.320 0.343 0.000 0.298 63 A C -0.334 177.106 177.584 -0.240 0.000 1.075 63 A CA -0.885 51.221 52.037 0.115 0.000 0.714 63 A CB 1.958 20.994 19.000 0.059 0.000 1.299 63 A HN 0.763 nan 8.150 nan 0.000 0.407 64 R N 1.619 121.678 120.500 -0.734 0.000 2.229 64 R HA 0.235 4.781 4.340 0.343 0.000 0.332 64 R C -1.069 174.962 176.300 -0.448 0.000 0.989 64 R CA -0.339 55.182 56.100 -0.965 0.000 0.842 64 R CB 0.683 29.987 30.300 -1.660 0.000 1.119 64 R HN 0.928 nan 8.270 nan 0.000 0.456 65 D N 2.925 123.151 120.400 -0.291 0.000 2.520 65 D HA -0.033 4.812 4.640 0.343 0.000 0.243 65 D C 1.187 177.391 176.300 -0.160 0.000 1.160 65 D CA 0.477 54.378 54.000 -0.165 0.000 0.877 65 D CB 1.091 41.829 40.800 -0.105 0.000 1.150 65 D HN 0.591 nan 8.370 nan 0.000 0.494 66 A N 3.969 126.717 122.820 -0.120 0.000 2.019 66 A HA -0.184 4.342 4.320 0.343 0.000 0.219 66 A C 1.616 179.157 177.584 -0.072 0.000 1.164 66 A CA 1.410 53.389 52.037 -0.096 0.000 0.644 66 A CB -0.127 18.830 19.000 -0.071 0.000 0.805 66 A HN 0.708 nan 8.150 nan 0.000 0.449 67 D N -1.276 119.087 120.400 -0.062 0.000 2.290 67 D HA -0.023 4.823 4.640 0.343 0.000 0.224 67 D C 1.769 178.042 176.300 -0.044 0.000 0.967 67 D CA 1.742 55.715 54.000 -0.045 0.000 0.893 67 D CB -0.658 40.121 40.800 -0.035 0.000 1.037 67 D HN 0.346 nan 8.370 nan 0.000 0.477 68 T N 0.463 114.988 114.554 -0.049 0.000 3.043 68 T HA -0.003 4.553 4.350 0.343 0.000 0.263 68 T C 0.777 175.448 174.700 -0.047 0.000 1.094 68 T CA 0.352 62.427 62.100 -0.042 0.000 1.127 68 T CB 0.340 69.185 68.868 -0.038 0.000 0.905 68 T HN 0.126 nan 8.240 nan 0.000 0.490 69 K N -0.149 120.200 120.400 -0.085 0.000 3.341 69 K HA -0.134 4.391 4.320 0.343 0.000 0.305 69 K C -0.357 176.174 176.600 -0.114 0.000 1.270 69 K CA 0.247 56.462 56.287 -0.120 0.000 0.897 69 K CB -1.902 30.563 32.500 -0.057 0.000 1.264 69 K HN 0.426 nan 8.250 nan 0.000 0.468 70 I N 0.486 121.014 120.570 -0.069 0.000 2.519 70 I HA 0.097 4.473 4.170 0.343 0.000 0.287 70 I C 0.481 176.611 176.117 0.022 0.000 1.047 70 I CA -0.275 61.059 61.300 0.056 0.000 1.381 70 I CB 0.461 38.483 38.000 0.036 0.000 1.417 70 I HN 0.027 nan 8.210 nan 0.000 0.540 71 W N 6.233 127.695 121.300 0.270 0.000 2.338 71 W HA 0.218 5.039 4.660 0.268 0.000 0.307 71 W C 0.354 176.982 176.519 0.181 0.000 1.167 71 W CA -0.273 57.167 57.345 0.157 0.000 1.208 71 W CB 0.772 30.238 29.460 0.009 0.000 1.228 71 W HN 0.512 nan 8.180 nan 0.000 0.499 72 N N 2.003 120.904 118.700 0.334 0.000 2.725 72 N HA 0.786 5.732 4.740 0.343 0.000 0.312 72 N C 0.665 176.302 175.510 0.213 0.000 1.295 72 N CA 0.132 53.322 53.050 0.232 0.000 0.914 72 N CB -0.088 38.479 38.487 0.133 0.000 1.177 72 N HN 0.664 nan 8.380 nan 0.000 0.601 73 G N -0.752 108.123 108.800 0.124 0.000 2.601 73 G HA2 -0.315 3.850 3.960 0.343 0.000 0.261 73 G HA3 -0.315 3.850 3.960 0.343 0.000 0.261 73 G C 0.634 175.559 174.900 0.042 0.000 1.289 73 G CA 0.556 45.697 45.100 0.069 0.000 0.920 73 G HN 0.666 nan 8.290 nan 0.000 0.571 74 M N -0.557 119.046 119.600 0.004 0.000 2.175 74 M HA -0.072 4.614 4.480 0.343 0.000 0.264 74 M C 2.779 179.035 176.300 -0.075 0.000 1.063 74 M CA 1.846 57.123 55.300 -0.038 0.000 1.119 74 M CB -0.458 32.116 32.600 -0.044 0.000 1.377 74 M HN 0.372 nan 8.290 nan 0.000 0.415 75 V N 0.268 120.145 119.914 -0.061 0.000 2.343 75 V HA -0.206 4.119 4.120 0.343 0.000 0.247 75 V C 2.580 178.512 176.094 -0.270 0.000 1.051 75 V CA 2.212 64.375 62.300 -0.228 0.000 1.036 75 V CB -1.675 29.986 31.823 -0.270 0.000 0.654 75 V HN 0.624 nan 8.190 nan 0.000 0.451 76 G N -0.618 108.152 108.800 -0.050 0.000 2.440 76 G HA2 -0.240 3.926 3.960 0.343 0.000 0.218 76 G HA3 -0.240 3.926 3.960 0.343 0.000 0.218 76 G C 1.461 176.299 174.900 -0.103 0.000 1.154 76 G CA 0.838 45.914 45.100 -0.040 0.000 0.767 76 G HN 0.567 nan 8.290 nan 0.000 0.552 77 E N -0.047 120.137 120.200 -0.027 0.000 2.153 77 E HA -0.053 4.502 4.350 0.343 0.000 0.194 77 E C 2.553 179.093 176.600 -0.100 0.000 0.988 77 E CA 0.472 56.860 56.400 -0.020 0.000 0.811 77 E CB -0.128 29.560 29.700 -0.020 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 L N 0.407 121.516 121.223 -0.189 0.000 2.068 78 L HA -0.113 4.433 4.340 0.343 0.000 0.204 78 L C 2.668 179.370 176.870 -0.279 0.000 1.076 78 L CA 0.799 55.505 54.840 -0.224 0.000 0.753 78 L CB -0.590 41.304 42.059 -0.274 0.000 0.910 78 L HN 0.120 nan 8.230 nan 0.000 0.439 79 V N -3.970 115.669 119.914 -0.457 0.000 2.970 79 V HA -0.200 4.125 4.120 0.343 0.000 0.260 79 V C 1.436 177.271 176.094 -0.432 0.000 1.100 79 V CA 1.156 63.139 62.300 -0.529 0.000 1.122 79 V CB -1.009 30.369 31.823 -0.742 0.000 0.721 79 V HN 0.337 nan 8.190 nan 0.000 0.483 80 Y N 1.669 121.946 120.300 -0.037 0.000 2.607 80 Y HA 0.656 5.421 4.550 0.357 0.000 0.266 80 Y C 1.955 177.841 175.900 -0.023 0.000 1.178 80 Y CA -0.979 57.113 58.100 -0.013 0.000 1.226 80 Y CB -0.097 38.370 38.460 0.012 0.000 1.144 80 Y HN 0.373 nan 8.280 nan 0.000 0.528 81 G N 0.434 109.251 108.800 0.028 0.000 2.155 81 G HA2 -0.379 3.787 3.960 0.343 0.000 0.257 81 G HA3 -0.379 3.787 3.960 0.343 0.000 0.257 81 G C 1.318 176.221 174.900 0.006 0.000 0.983 81 G CA 0.721 45.823 45.100 0.004 0.000 0.676 81 G HN 0.454 nan 8.290 nan 0.000 0.528 82 K N -0.189 120.222 120.400 0.018 0.000 2.366 82 K HA 0.456 4.981 4.320 0.343 0.000 0.198 82 K C 1.190 177.781 176.600 -0.015 0.000 1.044 82 K CA 1.069 57.363 56.287 0.012 0.000 0.973 82 K CB 0.212 32.733 32.500 0.035 0.000 0.767 82 K HN 0.794 nan 8.250 nan 0.000 0.475 83 A N 0.308 123.104 122.820 -0.041 0.000 2.587 83 A HA 0.296 4.822 4.320 0.343 0.000 0.293 83 A C -0.825 176.708 177.584 -0.085 0.000 1.087 83 A CA -0.793 51.209 52.037 -0.057 0.000 0.692 83 A CB 1.258 20.221 19.000 -0.060 0.000 1.291 83 A HN -0.052 nan 8.150 nan 0.000 0.407 84 D N -0.081 120.259 120.400 -0.100 0.000 2.327 84 D HA 0.198 5.044 4.640 0.343 0.000 0.205 84 D C 0.209 176.415 176.300 -0.158 0.000 0.989 84 D CA 1.194 55.115 54.000 -0.132 0.000 0.873 84 D CB 0.782 41.488 40.800 -0.156 0.000 0.955 84 D HN 0.488 nan 8.370 nan 0.000 0.515 85 I N -0.458 120.024 120.570 -0.146 0.000 2.908 85 I HA 0.443 4.819 4.170 0.343 0.000 0.300 85 I C -2.065 173.986 176.117 -0.111 0.000 1.385 85 I CA -0.871 60.342 61.300 -0.145 0.000 1.004 85 I CB 2.172 40.071 38.000 -0.169 0.000 1.309 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.709 130.467 122.820 -0.103 0.000 2.304 86 A HA 0.782 5.307 4.320 0.343 0.000 0.314 86 A C -1.093 176.475 177.584 -0.027 0.000 1.187 86 A CA -0.418 51.577 52.037 -0.071 0.000 0.810 86 A CB 0.687 19.637 19.000 -0.084 0.000 1.183 86 A HN 0.567 nan 8.150 nan 0.000 0.487 87 I N 2.630 123.183 120.570 -0.029 0.000 2.437 87 I HA 0.606 4.981 4.170 0.343 0.000 0.279 87 I C 0.231 176.339 176.117 -0.016 0.000 1.028 87 I CA 0.136 61.420 61.300 -0.026 0.000 1.142 87 I CB 1.253 39.207 38.000 -0.076 0.000 1.266 87 I HN 0.830 nan 8.210 nan 0.000 0.461 88 A N 7.753 130.609 122.820 0.061 0.000 2.511 88 A HA 0.678 5.204 4.320 0.343 0.000 0.293 88 A C -2.829 174.785 177.584 0.050 0.000 1.098 88 A CA -0.842 51.208 52.037 0.022 0.000 0.643 88 A CB 1.293 20.283 19.000 -0.017 0.000 1.302 88 A HN 0.339 nan 8.150 nan 0.000 0.446 89 P HA 0.317 nan 4.420 nan 0.000 0.225 89 P C -0.877 175.900 177.300 -0.873 0.000 1.813 89 P CA 0.128 62.502 63.100 -1.210 0.000 1.013 89 P CB -0.302 30.124 31.700 -2.124 0.000 1.961 90 L N 2.212 123.301 121.223 -0.223 0.000 2.257 90 L HA 0.325 4.871 4.340 0.343 0.000 0.290 90 L C 0.129 177.066 176.870 0.112 0.000 1.044 90 L CA 0.102 54.964 54.840 0.037 0.000 0.810 90 L CB 0.718 42.928 42.059 0.251 0.000 1.193 90 L HN -0.021 nan 8.230 nan 0.000 0.425 91 T N 6.283 120.859 114.554 0.038 0.000 2.928 91 T HA 0.253 4.809 4.350 0.343 0.000 0.305 91 T C 0.545 175.082 174.700 -0.271 0.000 1.035 91 T CA 0.184 62.263 62.100 -0.035 0.000 1.145 91 T CB 0.014 68.832 68.868 -0.083 0.000 0.963 91 T HN 0.412 nan 8.240 nan 0.000 0.545 92 I N 4.520 124.748 120.570 -0.570 0.000 2.363 92 I HA 0.206 4.581 4.170 0.343 0.000 0.292 92 I C 1.050 176.832 176.117 -0.557 0.000 1.075 92 I CA -0.140 60.478 61.300 -1.137 0.000 1.333 92 I CB -0.009 37.457 38.000 -0.891 0.000 1.415 92 I HN 0.716 nan 8.210 nan 0.000 0.502 93 T N 2.507 116.839 114.554 -0.370 0.000 2.906 93 T HA 0.335 4.890 4.350 0.343 0.000 0.295 93 T C 0.529 175.221 174.700 -0.013 0.000 1.075 93 T CA -0.889 61.138 62.100 -0.122 0.000 1.005 93 T CB 2.013 70.869 68.868 -0.019 0.000 1.136 93 T HN 0.352 nan 8.240 nan 0.000 0.498 94 L N 2.579 123.805 121.223 0.004 0.000 1.989 94 L HA -0.056 4.490 4.340 0.343 0.000 0.211 94 L C 2.710 179.642 176.870 0.103 0.000 1.071 94 L CA 2.664 57.529 54.840 0.041 0.000 0.749 94 L CB -0.953 41.120 42.059 0.023 0.000 0.890 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.223 117.773 119.914 0.137 0.000 2.392 95 V HA -0.254 4.072 4.120 0.343 0.000 0.249 95 V C 2.570 178.862 176.094 0.331 0.000 1.059 95 V CA 2.009 64.451 62.300 0.236 0.000 1.051 95 V CB -1.062 30.915 31.823 0.257 0.000 0.658 95 V HN 0.505 nan 8.190 nan 0.000 0.455 96 R N 0.402 121.072 120.500 0.284 0.000 2.073 96 R HA -0.079 4.466 4.340 0.343 0.000 0.229 96 R C 2.425 178.784 176.300 0.098 0.000 1.120 96 R CA 1.599 57.782 56.100 0.137 0.000 0.967 96 R CB -0.348 30.133 30.300 0.302 0.000 0.862 96 R HN 0.654 nan 8.270 nan 0.000 0.436 97 E N 1.201 121.544 120.200 0.238 0.000 2.338 97 E HA -0.162 4.394 4.350 0.343 0.000 0.197 97 E C 1.173 177.813 176.600 0.067 0.000 1.007 97 E CA 0.938 57.458 56.400 0.199 0.000 0.849 97 E CB 0.187 30.010 29.700 0.206 0.000 0.774 97 E HN 0.348 nan 8.360 nan 0.000 0.506 98 E N -0.613 119.625 120.200 0.064 0.000 2.208 98 E HA -0.125 4.431 4.350 0.343 0.000 0.193 98 E C 1.822 178.414 176.600 -0.012 0.000 0.988 98 E CA 1.332 57.759 56.400 0.046 0.000 0.828 98 E CB 0.320 30.078 29.700 0.098 0.000 0.763 98 E HN 0.377 nan 8.360 nan 0.000 0.478 99 V N -1.504 118.349 119.914 -0.103 0.000 3.612 99 V HA 0.273 4.599 4.120 0.343 0.000 0.268 99 V C 0.733 176.651 176.094 -0.293 0.000 1.365 99 V CA -0.330 61.838 62.300 -0.219 0.000 1.044 99 V CB -0.244 31.351 31.823 -0.380 0.000 0.820 99 V HN 0.128 nan 8.190 nan 0.000 0.444 100 I N -2.590 117.800 120.570 -0.300 0.000 3.074 100 I HA 0.716 5.091 4.170 0.343 0.000 0.310 100 I C -1.612 174.341 176.117 -0.274 0.000 1.153 100 I CA -0.776 60.318 61.300 -0.344 0.000 0.993 100 I CB 2.317 40.012 38.000 -0.508 0.000 1.237 100 I HN -0.168 nan 8.210 nan 0.000 0.443 101 D N 2.256 122.501 120.400 -0.259 0.000 2.193 101 D HA 0.537 5.383 4.640 0.343 0.000 0.249 101 D C -1.281 174.886 176.300 -0.221 0.000 1.034 101 D CA 0.228 54.146 54.000 -0.137 0.000 0.902 101 D CB 2.094 42.849 40.800 -0.074 0.000 1.182 101 D HN 0.286 nan 8.370 nan 0.000 0.436 102 F N 0.494 120.427 119.950 -0.029 0.000 2.508 102 F HA 0.207 4.774 4.527 0.066 0.000 0.325 102 F C 1.150 176.958 175.800 0.013 0.000 1.090 102 F CA -0.742 57.255 58.000 -0.005 0.000 0.945 102 F CB 1.535 40.529 39.000 -0.010 0.000 1.156 102 F HN 0.146 nan 8.300 nan 0.000 0.463 103 S N 2.418 118.271 115.700 0.255 0.000 2.617 103 S HA 0.354 5.029 4.470 0.343 0.000 0.259 103 S C -0.036 174.665 174.600 0.168 0.000 1.301 103 S CA -1.041 57.265 58.200 0.176 0.000 0.984 103 S CB 0.544 63.853 63.200 0.182 0.000 0.954 103 S HN 0.390 nan 8.310 nan 0.000 0.572 104 K N 1.815 122.282 120.400 0.112 0.000 2.380 104 K HA 0.236 4.761 4.320 0.343 0.000 0.267 104 K C -2.332 174.321 176.600 0.089 0.000 0.990 104 K CA -1.678 54.651 56.287 0.070 0.000 0.946 104 K CB -0.526 32.004 32.500 0.050 0.000 0.937 104 K HN 0.539 nan 8.250 nan 0.000 0.491 105 P HA -0.027 nan 4.420 nan 0.000 0.268 105 P C 0.144 177.481 177.300 0.062 0.000 1.205 105 P CA 0.109 63.184 63.100 -0.043 0.000 0.771 105 P CB 0.116 31.723 31.700 -0.156 0.000 0.858 106 F N 0.904 120.909 119.950 0.092 0.000 2.749 106 F HA 0.523 5.255 4.527 0.342 0.000 0.300 106 F C 0.502 176.381 175.800 0.132 0.000 1.103 106 F CA -0.436 57.642 58.000 0.130 0.000 1.342 106 F CB 0.213 39.331 39.000 0.197 0.000 1.098 106 F HN 0.132 nan 8.300 nan 0.000 0.586 107 M N 0.484 119.968 119.600 -0.192 0.000 2.373 107 M HA 0.432 5.118 4.480 0.343 0.000 0.290 107 M C -1.522 174.555 176.300 -0.371 0.000 1.143 107 M CA -0.250 54.938 55.300 -0.187 0.000 0.949 107 M CB 2.027 34.552 32.600 -0.125 0.000 1.756 107 M HN -0.094 nan 8.290 nan 0.000 0.494 108 S N 4.227 119.752 115.700 -0.293 0.000 2.654 108 S HA 0.955 5.630 4.470 0.343 0.000 0.283 108 S C -0.950 173.424 174.600 -0.376 0.000 1.180 108 S CA -0.750 57.261 58.200 -0.315 0.000 1.021 108 S CB 1.407 64.487 63.200 -0.201 0.000 1.018 108 S HN 0.654 nan 8.310 nan 0.000 0.532 109 L N -1.391 119.604 121.223 -0.380 0.000 3.079 109 L HA 1.001 5.547 4.340 0.343 0.000 0.278 109 L C -0.609 176.082 176.870 -0.299 0.000 1.026 109 L CA -0.956 53.673 54.840 -0.352 0.000 0.963 109 L CB 1.194 42.954 42.059 -0.498 0.000 1.526 109 L HN 0.806 nan 8.230 nan 0.000 0.397 110 G N -0.025 108.623 108.800 -0.254 0.000 2.523 110 G HA2 0.543 4.708 3.960 0.343 0.000 0.291 110 G HA3 0.543 4.708 3.960 0.343 0.000 0.291 110 G C -1.508 173.239 174.900 -0.254 0.000 1.450 110 G CA -0.960 43.979 45.100 -0.268 0.000 0.790 110 G HN 0.751 nan 8.290 nan 0.000 0.496 111 I N 1.608 121.972 120.570 -0.343 0.000 2.710 111 I HA 0.347 4.723 4.170 0.343 0.000 0.286 111 I C 0.926 176.913 176.117 -0.217 0.000 1.181 111 I CA 0.592 61.701 61.300 -0.318 0.000 1.430 111 I CB 0.970 38.656 38.000 -0.523 0.000 1.367 111 I HN 0.658 nan 8.210 nan 0.000 0.577 112 S N 6.134 121.750 115.700 -0.139 0.000 2.671 112 S HA 0.700 5.375 4.470 0.343 0.000 0.277 112 S C -0.837 173.727 174.600 -0.060 0.000 1.165 112 S CA -0.998 57.154 58.200 -0.080 0.000 0.822 112 S CB 1.609 64.779 63.200 -0.050 0.000 1.150 112 S HN 0.389 nan 8.310 nan 0.000 0.479 113 I N 1.421 121.973 120.570 -0.030 0.000 2.378 113 I HA 0.414 4.790 4.170 0.343 0.000 0.291 113 I C -0.413 175.711 176.117 0.011 0.000 0.992 113 I CA -0.503 60.782 61.300 -0.025 0.000 1.154 113 I CB 1.749 39.729 38.000 -0.033 0.000 1.315 113 I HN 0.650 nan 8.210 nan 0.000 0.448 114 M N 8.540 128.164 119.600 0.039 0.000 2.101 114 M HA 0.581 5.266 4.480 0.343 0.000 0.340 114 M C -0.979 175.367 176.300 0.078 0.000 1.057 114 M CA -0.497 54.858 55.300 0.091 0.000 0.984 114 M CB 0.872 33.581 32.600 0.181 0.000 1.560 114 M HN 0.573 nan 8.290 nan 0.000 0.435 115 I N 1.221 121.827 120.570 0.061 0.000 2.910 115 I HA 0.659 5.035 4.170 0.343 0.000 0.310 115 I C -0.874 175.281 176.117 0.063 0.000 1.043 115 I CA -1.232 60.098 61.300 0.050 0.000 1.053 115 I CB 1.688 39.704 38.000 0.026 0.000 1.242 115 I HN 0.559 nan 8.210 nan 0.000 0.452 116 K N 3.003 123.441 120.400 0.064 0.000 2.249 116 K HA 0.254 4.779 4.320 0.343 0.000 0.280 116 K C -0.409 176.217 176.600 0.044 0.000 1.033 116 K CA -0.133 56.190 56.287 0.059 0.000 0.946 116 K CB 0.776 33.314 32.500 0.063 0.000 1.005 116 K HN 0.560 nan 8.250 nan 0.000 0.469 117 K N 2.494 122.918 120.400 0.039 0.000 2.491 117 K HA 0.008 4.533 4.320 0.343 0.000 0.279 117 K C 0.633 177.250 176.600 0.027 0.000 1.026 117 K CA 1.460 57.766 56.287 0.032 0.000 1.070 117 K CB 0.083 32.600 32.500 0.029 0.000 0.887 117 K HN 0.949 nan 8.250 nan 0.000 0.481 118 G N 2.328 111.142 108.800 0.023 0.000 2.213 118 G HA2 -0.228 3.938 3.960 0.343 0.000 0.226 118 G HA3 -0.228 3.938 3.960 0.343 0.000 0.226 118 G C 0.206 175.116 174.900 0.017 0.000 0.992 118 G CA -0.103 45.009 45.100 0.019 0.000 0.632 118 G HN 0.581 nan 8.290 nan 0.000 0.511 119 T N 3.924 118.490 114.554 0.019 0.000 2.888 119 T HA 0.445 5.001 4.350 0.343 0.000 0.301 119 T C -1.565 173.138 174.700 0.006 0.000 1.001 119 T CA 0.275 62.384 62.100 0.015 0.000 1.147 119 T CB 1.603 70.482 68.868 0.018 0.000 0.931 119 T HN 0.216 nan 8.240 nan 0.000 0.541 120 P HA 0.313 nan 4.420 nan 0.000 0.220 120 P C -0.911 176.380 177.300 -0.016 0.000 1.806 120 P CA -0.124 62.973 63.100 -0.005 0.000 0.976 120 P CB -0.190 31.508 31.700 -0.003 0.000 1.952 121 I N 0.986 121.545 120.570 -0.019 0.000 2.582 121 I HA 0.256 4.631 4.170 0.343 0.000 0.292 121 I C 0.953 177.055 176.117 -0.025 0.000 1.066 121 I CA -0.593 60.686 61.300 -0.035 0.000 1.053 121 I CB 2.608 40.575 38.000 -0.054 0.000 1.241 121 I HN 0.126 nan 8.210 nan 0.000 0.421 122 E N 3.290 123.474 120.200 -0.027 0.000 2.676 122 E HA 0.178 4.733 4.350 0.343 0.000 0.225 122 E C -0.358 176.234 176.600 -0.013 0.000 0.944 122 E CA 0.096 56.487 56.400 -0.015 0.000 1.156 122 E CB 0.869 30.562 29.700 -0.010 0.000 1.117 122 E HN 0.714 nan 8.360 nan 0.000 0.523 123 S N -1.863 113.823 115.700 -0.023 0.000 2.636 123 S HA 0.562 5.238 4.470 0.343 0.000 0.266 123 S C 0.679 175.268 174.600 -0.019 0.000 1.147 123 S CA -0.363 57.834 58.200 -0.006 0.000 0.815 123 S CB 0.670 63.874 63.200 0.006 0.000 1.119 123 S HN 0.019 nan 8.310 nan 0.000 0.470 124 A N 0.953 123.799 122.820 0.044 0.000 1.930 124 A HA -0.029 4.496 4.320 0.343 0.000 0.217 124 A C 2.032 179.633 177.584 0.028 0.000 1.175 124 A CA 1.764 53.848 52.037 0.078 0.000 0.627 124 A CB -1.322 17.886 19.000 0.347 0.000 0.815 124 A HN 1.022 nan 8.150 nan 0.000 0.443 125 E N -0.019 120.200 120.200 0.032 0.000 2.085 125 E HA -0.279 4.277 4.350 0.343 0.000 0.194 125 E C 1.169 177.744 176.600 -0.042 0.000 0.994 125 E CA 1.517 57.913 56.400 -0.007 0.000 0.801 125 E CB -0.497 29.194 29.700 -0.015 0.000 0.743 125 E HN 0.429 nan 8.360 nan 0.000 0.453 126 D N 1.059 121.428 120.400 -0.052 0.000 2.116 126 D HA -0.162 4.684 4.640 0.343 0.000 0.193 126 D C 2.190 178.418 176.300 -0.119 0.000 0.998 126 D CA 1.223 55.182 54.000 -0.069 0.000 0.836 126 D CB -0.296 40.467 40.800 -0.063 0.000 0.951 126 D HN 0.254 nan 8.370 nan 0.000 0.449 127 L N 0.747 121.847 121.223 -0.205 0.000 2.046 127 L HA -0.170 4.375 4.340 0.343 0.000 0.208 127 L C 2.530 179.192 176.870 -0.346 0.000 1.077 127 L CA 1.432 56.026 54.840 -0.410 0.000 0.747 127 L CB -0.519 41.065 42.059 -0.791 0.000 0.896 127 L HN 0.096 nan 8.230 nan 0.000 0.432 128 S N -0.513 115.064 115.700 -0.205 0.000 2.447 128 S HA -0.166 4.510 4.470 0.343 0.000 0.233 128 S C 1.602 176.194 174.600 -0.013 0.000 1.006 128 S CA 0.749 58.932 58.200 -0.029 0.000 0.957 128 S CB -0.291 62.939 63.200 0.050 0.000 0.773 128 S HN 0.385 nan 8.310 nan 0.000 0.507 129 K N 1.295 121.670 120.400 -0.041 0.000 2.469 129 K HA 0.177 4.703 4.320 0.343 0.000 0.201 129 K C 0.082 176.661 176.600 -0.034 0.000 1.028 129 K CA -0.092 56.179 56.287 -0.027 0.000 1.170 129 K CB 0.075 32.559 32.500 -0.026 0.000 0.874 129 K HN 0.719 nan 8.250 nan 0.000 0.507 130 Q N -2.379 117.391 119.800 -0.051 0.000 2.687 130 Q HA 0.225 4.771 4.340 0.343 0.000 0.295 130 Q C -0.032 175.914 176.000 -0.089 0.000 0.920 130 Q CA -0.892 54.880 55.803 -0.052 0.000 0.766 130 Q CB 0.861 29.571 28.738 -0.046 0.000 1.467 130 Q HN -0.021 nan 8.270 nan 0.000 0.415 131 T N -4.050 110.458 114.554 -0.076 0.000 3.041 131 T HA 0.221 4.777 4.350 0.343 0.000 0.276 131 T C 0.681 175.360 174.700 -0.035 0.000 0.948 131 T CA 0.029 62.063 62.100 -0.110 0.000 0.885 131 T CB 0.074 68.912 68.868 -0.051 0.000 1.175 131 T HN 0.480 nan 8.240 nan 0.000 0.529 132 E N 1.816 122.008 120.200 -0.013 0.000 2.070 132 E HA -0.021 4.534 4.350 0.343 0.000 0.197 132 E C 0.504 177.122 176.600 0.031 0.000 1.004 132 E CA 0.964 57.371 56.400 0.011 0.000 0.805 132 E CB -0.078 29.626 29.700 0.007 0.000 0.744 132 E HN 0.610 nan 8.360 nan 0.000 0.451 133 I N 1.535 122.122 120.570 0.029 0.000 2.297 133 I HA 0.169 4.544 4.170 0.343 0.000 0.291 133 I C 0.339 176.523 176.117 0.111 0.000 1.033 133 I CA -0.621 60.717 61.300 0.064 0.000 1.253 133 I CB 1.293 39.316 38.000 0.038 0.000 1.396 133 I HN -0.113 nan 8.210 nan 0.000 0.476 134 A N 7.163 130.079 122.820 0.160 0.000 2.346 134 A HA 0.601 5.126 4.320 0.343 0.000 0.252 134 A C -0.786 176.908 177.584 0.183 0.000 1.089 134 A CA 0.145 52.309 52.037 0.213 0.000 0.797 134 A CB 0.324 19.500 19.000 0.294 0.000 1.047 134 A HN 0.720 nan 8.150 nan 0.000 0.494 135 Y N -2.489 117.856 120.300 0.074 0.000 2.552 135 Y HA 0.729 5.483 4.550 0.341 0.000 0.337 135 Y C -0.045 175.810 175.900 -0.076 0.000 1.094 135 Y CA -0.538 57.420 58.100 -0.238 0.000 1.028 135 Y CB 0.692 39.034 38.460 -0.197 0.000 1.321 135 Y HN 1.161 nan 8.280 nan 0.000 0.456 136 G N 0.138 108.920 108.800 -0.030 0.000 2.619 136 G HA2 0.653 4.819 3.960 0.343 0.000 0.305 136 G HA3 0.653 4.819 3.960 0.343 0.000 0.305 136 G C -1.260 173.775 174.900 0.225 0.000 1.330 136 G CA -0.369 44.733 45.100 0.003 0.000 0.789 136 G HN 1.235 nan 8.290 nan 0.000 0.487 137 T N -2.662 112.103 114.554 0.351 0.000 2.716 137 T HA 0.660 5.216 4.350 0.343 0.000 0.286 137 T C -0.641 174.456 174.700 0.662 0.000 1.052 137 T CA -0.657 61.709 62.100 0.443 0.000 1.024 137 T CB 1.418 70.531 68.868 0.410 0.000 1.349 137 T HN 0.950 nan 8.240 nan 0.000 0.525 138 L N 2.422 123.961 121.223 0.526 0.000 2.485 138 L HA 0.242 4.788 4.340 0.343 0.000 0.275 138 L C 1.182 178.274 176.870 0.369 0.000 1.207 138 L CA 0.310 55.412 54.840 0.437 0.000 0.855 138 L CB 0.216 42.463 42.059 0.313 0.000 1.114 138 L HN 0.901 nan 8.230 nan 0.000 0.485 139 D N 0.440 121.010 120.400 0.283 0.000 2.378 139 D HA 0.005 4.850 4.640 0.343 0.000 0.227 139 D C -0.002 176.293 176.300 -0.009 0.000 1.012 139 D CA 0.712 54.778 54.000 0.111 0.000 0.905 139 D CB -0.102 40.771 40.800 0.123 0.000 0.895 139 D HN 0.455 nan 8.370 nan 0.000 0.532 140 S N -2.623 113.114 115.700 0.061 0.000 2.596 140 S HA 0.739 5.414 4.470 0.343 0.000 0.270 140 S C 0.067 174.707 174.600 0.067 0.000 1.155 140 S CA -0.405 57.816 58.200 0.035 0.000 0.827 140 S CB 1.885 65.108 63.200 0.039 0.000 1.130 140 S HN 0.898 nan 8.310 nan 0.000 0.467 141 G N 0.772 109.600 108.800 0.046 0.000 2.541 141 G HA2 0.092 4.258 3.960 0.343 0.000 0.686 141 G HA3 0.092 4.258 3.960 0.343 0.000 0.686 141 G C 0.504 175.428 174.900 0.041 0.000 1.286 141 G CA 0.276 45.408 45.100 0.053 0.000 0.894 141 G HN 1.948 nan 8.290 nan 0.000 0.575 142 S N -1.233 114.483 115.700 0.027 0.000 2.399 142 S HA -0.112 4.564 4.470 0.343 0.000 0.231 142 S C 2.224 176.848 174.600 0.039 0.000 1.022 142 S CA 2.517 60.726 58.200 0.014 0.000 0.983 142 S CB -0.496 62.694 63.200 -0.018 0.000 0.803 142 S HN 1.125 nan 8.310 nan 0.000 0.480 143 T N 2.159 116.743 114.554 0.051 0.000 2.746 143 T HA -0.048 4.508 4.350 0.343 0.000 0.267 143 T C 1.764 176.641 174.700 0.295 0.000 1.039 143 T CA 1.592 63.754 62.100 0.103 0.000 1.142 143 T CB -0.275 68.648 68.868 0.091 0.000 0.866 143 T HN 0.537 nan 8.240 nan 0.000 0.444 144 K N 0.660 121.209 120.400 0.248 0.000 2.057 144 K HA -0.122 4.404 4.320 0.343 0.000 0.207 144 K C 2.301 178.941 176.600 0.066 0.000 1.049 144 K CA 1.098 57.550 56.287 0.274 0.000 0.931 144 K CB 0.043 32.637 32.500 0.157 0.000 0.714 144 K HN 0.089 nan 8.250 nan 0.000 0.440 145 E N 0.252 120.449 120.200 -0.005 0.000 2.110 145 E HA -0.194 4.361 4.350 0.343 0.000 0.193 145 E C 1.694 178.215 176.600 -0.132 0.000 0.988 145 E CA 0.833 57.163 56.400 -0.117 0.000 0.804 145 E CB -0.329 29.330 29.700 -0.068 0.000 0.745 145 E HN 0.328 nan 8.360 nan 0.000 0.458 146 F N 0.568 120.395 119.950 -0.205 0.000 2.065 146 F HA -0.266 4.464 4.527 0.338 0.000 0.298 146 F C 2.052 177.615 175.800 -0.395 0.000 1.112 146 F CA 1.583 59.387 58.000 -0.327 0.000 1.212 146 F CB -0.517 38.210 39.000 -0.456 0.000 0.975 146 F HN -0.052 nan 8.300 nan 0.000 0.476 147 F N 0.185 120.072 119.950 -0.104 0.000 2.146 147 F HA -0.080 4.652 4.527 0.342 0.000 0.298 147 F C 2.732 178.212 175.800 -0.533 0.000 1.096 147 F CA 1.601 59.512 58.000 -0.148 0.000 1.275 147 F CB -0.693 38.457 39.000 0.249 0.000 1.008 147 F HN -0.145 nan 8.300 nan 0.000 0.480 148 R N 0.438 120.433 120.500 -0.842 0.000 2.091 148 R HA -0.193 4.353 4.340 0.343 0.000 0.238 148 R C 2.136 178.041 176.300 -0.657 0.000 1.136 148 R CA 1.581 56.822 56.100 -1.430 0.000 0.959 148 R CB -0.156 29.463 30.300 -1.135 0.000 0.856 148 R HN 0.038 nan 8.270 nan 0.000 0.437 149 R N 0.331 120.567 120.500 -0.440 0.000 2.300 149 R HA 0.139 4.685 4.340 0.343 0.000 0.199 149 R C 0.046 176.183 176.300 -0.270 0.000 0.920 149 R CA 0.170 56.097 56.100 -0.289 0.000 1.046 149 R CB 0.019 30.177 30.300 -0.237 0.000 0.984 149 R HN 0.028 nan 8.270 nan 0.000 0.493 150 S N 0.136 115.627 115.700 -0.348 0.000 2.562 150 S HA 0.081 4.756 4.470 0.343 0.000 0.281 150 S C 0.464 175.003 174.600 -0.102 0.000 1.333 150 S CA -0.193 57.829 58.200 -0.298 0.000 1.052 150 S CB 0.609 63.576 63.200 -0.389 0.000 0.884 150 S HN 0.356 nan 8.310 nan 0.000 0.506 151 K N 3.135 123.486 120.400 -0.081 0.000 2.358 151 K HA 0.230 4.755 4.320 0.343 0.000 0.197 151 K C -0.130 176.452 176.600 -0.030 0.000 1.025 151 K CA -0.211 56.054 56.287 -0.036 0.000 1.104 151 K CB 0.206 32.681 32.500 -0.042 0.000 0.855 151 K HN 0.502 nan 8.250 nan 0.000 0.531 152 I N 1.845 122.391 120.570 -0.039 0.000 2.496 152 I HA 0.001 4.376 4.170 0.343 0.000 0.285 152 I C 1.705 177.755 176.117 -0.111 0.000 1.080 152 I CA 0.155 61.381 61.300 -0.123 0.000 1.404 152 I CB 0.709 38.540 38.000 -0.281 0.000 1.403 152 I HN 0.099 nan 8.210 nan 0.000 0.539 153 A N 7.024 129.779 122.820 -0.107 0.000 1.859 153 A HA -0.160 4.366 4.320 0.343 0.000 0.217 153 A C 2.250 179.811 177.584 -0.038 0.000 1.198 153 A CA 2.047 54.056 52.037 -0.048 0.000 0.629 153 A CB -0.776 18.196 19.000 -0.047 0.000 0.830 153 A HN 0.591 nan 8.150 nan 0.000 0.446 154 V N -0.799 119.023 119.914 -0.153 0.000 2.282 154 V HA -0.290 4.035 4.120 0.343 0.000 0.249 154 V C 2.411 178.602 176.094 0.162 0.000 1.057 154 V CA 2.383 64.635 62.300 -0.080 0.000 1.032 154 V CB -1.042 30.652 31.823 -0.215 0.000 0.645 154 V HN 0.569 nan 8.190 nan 0.000 0.447 155 F N 0.485 120.560 119.950 0.208 0.000 2.234 155 F HA -0.083 4.652 4.527 0.348 0.000 0.299 155 F C 2.211 178.249 175.800 0.397 0.000 1.087 155 F CA 1.326 59.542 58.000 0.360 0.000 1.340 155 F CB -1.111 37.959 39.000 0.117 0.000 1.031 155 F HN 0.314 nan 8.300 nan 0.000 0.500 156 D N 0.227 120.860 120.400 0.389 0.000 2.149 156 D HA -0.161 4.685 4.640 0.343 0.000 0.201 156 D C 2.227 178.739 176.300 0.354 0.000 0.972 156 D CA 1.094 55.307 54.000 0.355 0.000 0.835 156 D CB -0.064 40.859 40.800 0.204 0.000 0.966 156 D HN 0.143 nan 8.370 nan 0.000 0.476 157 K N -0.495 120.069 120.400 0.273 0.000 2.097 157 K HA -0.130 4.396 4.320 0.343 0.000 0.206 157 K C 2.099 178.892 176.600 0.322 0.000 1.049 157 K CA 0.994 57.421 56.287 0.235 0.000 0.933 157 K CB -0.048 32.550 32.500 0.164 0.000 0.717 157 K HN 0.214 nan 8.250 nan 0.000 0.442 158 M N -0.434 119.425 119.600 0.431 0.000 2.117 158 M HA -0.197 4.489 4.480 0.343 0.000 0.262 158 M C 2.049 178.618 176.300 0.449 0.000 1.065 158 M CA 1.596 57.206 55.300 0.516 0.000 1.114 158 M CB -0.465 32.451 32.600 0.526 0.000 1.361 158 M HN 0.405 nan 8.290 nan 0.000 0.408 159 W N 1.134 122.620 121.300 0.311 0.000 2.338 159 W HA -0.221 4.648 4.660 0.350 0.000 0.304 159 W C 1.748 178.363 176.519 0.160 0.000 1.212 159 W CA 1.822 59.312 57.345 0.242 0.000 1.264 159 W CB -0.320 29.309 29.460 0.282 0.000 1.142 159 W HN 0.169 nan 8.180 nan 0.000 0.512 160 T N 0.390 114.941 114.554 -0.005 0.000 2.684 160 T HA -0.331 4.225 4.350 0.343 0.000 0.267 160 T C 1.338 175.928 174.700 -0.183 0.000 1.036 160 T CA 2.157 64.174 62.100 -0.139 0.000 1.148 160 T CB -1.054 67.841 68.868 0.046 0.000 0.863 160 T HN 0.387 nan 8.240 nan 0.000 0.436 161 Y N 1.656 121.874 120.300 -0.137 0.000 2.097 161 Y HA -0.146 4.609 4.550 0.342 0.000 0.282 161 Y C 2.323 178.030 175.900 -0.322 0.000 1.152 161 Y CA 1.415 59.402 58.100 -0.189 0.000 1.136 161 Y CB -0.545 37.830 38.460 -0.142 0.000 0.975 161 Y HN 0.117 nan 8.280 nan 0.000 0.498 162 M N 0.695 119.856 119.600 -0.731 0.000 2.108 162 M HA -0.218 4.468 4.480 0.343 0.000 0.261 162 M C 2.400 178.308 176.300 -0.653 0.000 1.066 162 M CA 2.269 57.050 55.300 -0.866 0.000 1.107 162 M CB -0.505 31.844 32.600 -0.418 0.000 1.356 162 M HN 0.392 nan 8.290 nan 0.000 0.406 163 R N 0.373 120.453 120.500 -0.699 0.000 2.152 163 R HA -0.098 4.448 4.340 0.343 0.000 0.232 163 R C 1.363 177.462 176.300 -0.335 0.000 1.117 163 R CA 1.878 57.621 56.100 -0.596 0.000 0.981 163 R CB -0.425 29.251 30.300 -1.041 0.000 0.870 163 R HN 0.411 nan 8.270 nan 0.000 0.451 164 S N -0.989 114.474 115.700 -0.394 0.000 2.730 164 S HA 0.453 5.128 4.470 0.343 0.000 0.244 164 S C 0.383 174.799 174.600 -0.306 0.000 1.022 164 S CA -0.342 57.694 58.200 -0.273 0.000 1.014 164 S CB 0.833 63.910 63.200 -0.206 0.000 0.963 164 S HN 0.442 nan 8.310 nan 0.000 0.540 165 A N 1.876 124.394 122.820 -0.503 0.000 2.462 165 A HA 0.559 5.085 4.320 0.343 0.000 0.243 165 A C 0.208 177.632 177.584 -0.267 0.000 1.076 165 A CA 0.146 51.884 52.037 -0.499 0.000 0.773 165 A CB 0.223 18.688 19.000 -0.892 0.000 1.010 165 A HN 0.396 nan 8.150 nan 0.000 0.493 166 E N 1.630 121.734 120.200 -0.160 0.000 2.275 166 E HA 0.463 5.018 4.350 0.343 0.000 0.270 166 E C -2.469 174.094 176.600 -0.063 0.000 0.882 166 E CA -1.401 54.941 56.400 -0.097 0.000 0.758 166 E CB 1.186 30.844 29.700 -0.069 0.000 1.195 166 E HN 0.586 nan 8.360 nan 0.000 0.419 167 P HA 0.079 nan 4.420 nan 0.000 0.270 167 P C -0.208 177.036 177.300 -0.093 0.000 1.223 167 P CA -0.310 62.752 63.100 -0.063 0.000 0.785 167 P CB 0.527 32.194 31.700 -0.056 0.000 0.923 168 S N 0.462 116.116 115.700 -0.078 0.000 2.573 168 S HA 0.005 4.681 4.470 0.343 0.000 0.297 168 S C 1.019 175.532 174.600 -0.144 0.000 1.280 168 S CA -0.230 57.918 58.200 -0.087 0.000 1.061 168 S CB -0.097 63.118 63.200 0.024 0.000 0.812 168 S HN 0.345 nan 8.310 nan 0.000 0.500 169 V N 3.509 123.245 119.914 -0.297 0.000 3.596 169 V HA 0.443 4.769 4.120 0.343 0.000 0.289 169 V C 0.083 176.021 176.094 -0.260 0.000 1.336 169 V CA -0.211 61.947 62.300 -0.236 0.000 1.137 169 V CB -1.312 30.336 31.823 -0.292 0.000 0.966 169 V HN 0.639 nan 8.190 nan 0.000 0.428 170 F N 1.317 121.318 119.950 0.084 0.000 2.397 170 F HA 0.710 5.443 4.527 0.343 0.000 0.331 170 F C 0.252 176.104 175.800 0.087 0.000 1.090 170 F CA -0.816 57.264 58.000 0.134 0.000 1.065 170 F CB 1.864 40.927 39.000 0.106 0.000 1.184 170 F HN 0.034 nan 8.300 nan 0.000 0.499 171 V N 0.508 120.612 119.914 0.317 0.000 2.864 171 V HA 0.547 4.873 4.120 0.343 0.000 0.314 171 V C 0.524 176.720 176.094 0.171 0.000 1.073 171 V CA -1.090 61.303 62.300 0.155 0.000 0.956 171 V CB 2.014 33.857 31.823 0.034 0.000 1.023 171 V HN 0.825 nan 8.190 nan 0.000 0.435 172 R N 0.975 121.535 120.500 0.100 0.000 2.115 172 R HA 0.119 4.665 4.340 0.343 0.000 0.226 172 R C 0.726 177.089 176.300 0.105 0.000 1.100 172 R CA 1.499 57.657 56.100 0.095 0.000 0.980 172 R CB 0.058 30.393 30.300 0.059 0.000 0.875 172 R HN 0.988 nan 8.270 nan 0.000 0.445 173 T N -4.887 109.722 114.554 0.092 0.000 2.883 173 T HA 0.215 4.771 4.350 0.343 0.000 0.296 173 T C 0.822 175.593 174.700 0.118 0.000 1.117 173 T CA -0.824 61.341 62.100 0.108 0.000 1.006 173 T CB 2.080 70.992 68.868 0.073 0.000 1.191 173 T HN -0.203 nan 8.240 nan 0.000 0.508 174 T N 1.313 115.974 114.554 0.178 0.000 2.720 174 T HA -0.072 4.484 4.350 0.343 0.000 0.268 174 T C 2.372 177.134 174.700 0.103 0.000 1.037 174 T CA 1.838 64.079 62.100 0.237 0.000 1.144 174 T CB -0.837 68.187 68.868 0.261 0.000 0.864 174 T HN 0.858 nan 8.240 nan 0.000 0.444 175 A N 1.388 124.255 122.820 0.077 0.000 1.933 175 A HA -0.141 4.384 4.320 0.343 0.000 0.218 175 A C 2.212 179.780 177.584 -0.027 0.000 1.175 175 A CA 2.048 54.108 52.037 0.038 0.000 0.628 175 A CB -0.577 18.448 19.000 0.043 0.000 0.814 175 A HN 0.487 nan 8.150 nan 0.000 0.444 176 E N 0.201 120.370 120.200 -0.051 0.000 2.072 176 E HA -0.036 4.519 4.350 0.343 0.000 0.191 176 E C 1.989 178.456 176.600 -0.222 0.000 0.985 176 E CA 1.663 58.002 56.400 -0.101 0.000 0.801 176 E CB -0.944 28.711 29.700 -0.074 0.000 0.750 176 E HN 0.365 nan 8.360 nan 0.000 0.452 177 G N 0.275 108.829 108.800 -0.411 0.000 2.446 177 G HA2 -0.246 3.919 3.960 0.343 0.000 0.217 177 G HA3 -0.246 3.919 3.960 0.343 0.000 0.217 177 G C 1.735 176.323 174.900 -0.520 0.000 1.168 177 G CA 1.289 45.803 45.100 -0.975 0.000 0.771 177 G HN 0.266 nan 8.290 nan 0.000 0.551 178 V N 1.514 121.287 119.914 -0.236 0.000 2.343 178 V HA -0.109 4.217 4.120 0.343 0.000 0.247 178 V C 3.322 179.413 176.094 -0.005 0.000 1.051 178 V CA 1.993 64.289 62.300 -0.007 0.000 1.036 178 V CB -0.913 30.950 31.823 0.067 0.000 0.654 178 V HN 0.482 nan 8.190 nan 0.000 0.451 179 A N 0.001 122.797 122.820 -0.040 0.000 1.933 179 A HA -0.254 4.272 4.320 0.343 0.000 0.218 179 A C 2.412 179.972 177.584 -0.040 0.000 1.175 179 A CA 2.062 54.081 52.037 -0.030 0.000 0.628 179 A CB -0.557 18.419 19.000 -0.040 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.444 180 R N -0.482 119.962 120.500 -0.092 0.000 2.075 180 R HA -0.074 4.471 4.340 0.343 0.000 0.232 180 R C 1.929 178.256 176.300 0.046 0.000 1.126 180 R CA 1.594 57.613 56.100 -0.136 0.000 0.963 180 R CB -0.384 29.673 30.300 -0.406 0.000 0.858 180 R HN 0.292 nan 8.270 nan 0.000 0.435 181 V N 1.085 121.112 119.914 0.188 0.000 2.287 181 V HA -0.266 4.060 4.120 0.343 0.000 0.248 181 V C 2.421 178.592 176.094 0.129 0.000 1.053 181 V CA 2.064 64.513 62.300 0.249 0.000 1.027 181 V CB -0.500 31.451 31.823 0.214 0.000 0.646 181 V HN 0.394 nan 8.190 nan 0.000 0.447 182 R N 0.093 120.641 120.500 0.080 0.000 2.096 182 R HA -0.094 4.451 4.340 0.343 0.000 0.235 182 R C 1.806 178.129 176.300 0.037 0.000 1.127 182 R CA 0.983 57.114 56.100 0.051 0.000 0.968 182 R CB -0.150 30.171 30.300 0.035 0.000 0.861 182 R HN 0.373 nan 8.270 nan 0.000 0.440 183 K N -0.260 120.154 120.400 0.024 0.000 2.372 183 K HA 0.176 4.701 4.320 0.343 0.000 0.200 183 K C 0.683 177.291 176.600 0.013 0.000 1.022 183 K CA 0.241 56.534 56.287 0.010 0.000 1.125 183 K CB 1.180 33.674 32.500 -0.009 0.000 0.855 183 K HN -0.061 nan 8.250 nan 0.000 0.524 184 S N 0.917 116.640 115.700 0.038 0.000 2.582 184 S HA 0.101 4.777 4.470 0.343 0.000 0.234 184 S C -0.097 174.539 174.600 0.059 0.000 0.961 184 S CA -0.276 57.953 58.200 0.048 0.000 0.953 184 S CB -0.033 63.220 63.200 0.087 0.000 0.800 184 S HN 0.251 nan 8.310 nan 0.000 0.471 185 K N 0.816 121.245 120.400 0.048 0.000 3.077 185 K HA -0.225 4.301 4.320 0.343 0.000 0.264 185 K C 0.867 177.497 176.600 0.050 0.000 1.008 185 K CA 0.291 56.604 56.287 0.042 0.000 0.740 185 K CB -2.221 30.298 32.500 0.031 0.000 1.273 185 K HN 0.596 nan 8.250 nan 0.000 0.477 186 G N -0.204 108.635 108.800 0.064 0.000 2.184 186 G HA2 -0.338 3.828 3.960 0.343 0.000 0.264 186 G HA3 -0.338 3.828 3.960 0.343 0.000 0.264 186 G C 0.598 175.544 174.900 0.077 0.000 0.975 186 G CA 0.598 45.736 45.100 0.063 0.000 0.642 186 G HN 0.250 nan 8.290 nan 0.000 0.536 187 K N -0.776 119.685 120.400 0.100 0.000 2.387 187 K HA 0.324 4.850 4.320 0.343 0.000 0.198 187 K C -0.238 176.487 176.600 0.208 0.000 1.022 187 K CA -0.188 56.169 56.287 0.118 0.000 1.128 187 K CB 0.300 32.855 32.500 0.092 0.000 0.853 187 K HN 0.577 nan 8.250 nan 0.000 0.523 188 Y N -0.007 120.328 120.300 0.058 0.000 2.433 188 Y HA 0.488 5.242 4.550 0.341 0.000 0.337 188 Y C -1.575 174.390 175.900 0.109 0.000 1.026 188 Y CA -1.324 56.825 58.100 0.082 0.000 1.037 188 Y CB 1.610 40.102 38.460 0.053 0.000 1.245 188 Y HN -0.030 nan 8.280 nan 0.000 0.443 189 A N 5.024 127.568 122.820 -0.460 0.000 2.350 189 A HA 0.649 5.175 4.320 0.343 0.000 0.324 189 A C -2.433 174.854 177.584 -0.497 0.000 1.118 189 A CA -0.563 51.303 52.037 -0.286 0.000 0.783 189 A CB 0.847 19.765 19.000 -0.136 0.000 1.236 189 A HN 0.681 nan 8.150 nan 0.000 0.457 190 Y N 1.999 122.123 120.300 -0.293 0.000 2.364 190 Y HA 0.635 5.391 4.550 0.342 0.000 0.340 190 Y C -1.036 174.855 175.900 -0.015 0.000 0.975 190 Y CA -1.298 56.721 58.100 -0.135 0.000 1.089 190 Y CB 1.375 39.894 38.460 0.098 0.000 1.192 190 Y HN 0.572 nan 8.280 nan 0.000 0.454 191 L N 7.860 128.866 121.223 -0.363 0.000 2.275 191 L HA 0.650 5.195 4.340 0.343 0.000 0.288 191 L C -0.614 175.905 176.870 -0.584 0.000 1.046 191 L CA -0.437 54.216 54.840 -0.312 0.000 0.805 191 L CB 0.859 42.885 42.059 -0.055 0.000 1.193 191 L HN 0.716 nan 8.230 nan 0.000 0.426 192 L N -0.314 120.686 121.223 -0.370 0.000 2.892 192 L HA 0.607 5.152 4.340 0.343 0.000 0.269 192 L C -1.058 175.735 176.870 -0.128 0.000 1.058 192 L CA -1.203 53.463 54.840 -0.289 0.000 0.923 192 L CB 1.537 43.414 42.059 -0.303 0.000 1.518 192 L HN 0.197 nan 8.230 nan 0.000 0.402 193 E N 1.062 121.224 120.200 -0.064 0.000 2.529 193 E HA 0.062 4.618 4.350 0.343 0.000 0.259 193 E C 1.102 177.706 176.600 0.006 0.000 0.966 193 E CA 0.916 57.290 56.400 -0.044 0.000 0.937 193 E CB 1.101 30.816 29.700 0.026 0.000 0.923 193 E HN 0.699 nan 8.360 nan 0.000 0.468 194 S N 1.541 117.218 115.700 -0.039 0.000 2.383 194 S HA -0.261 4.415 4.470 0.343 0.000 0.229 194 S C 1.855 176.517 174.600 0.103 0.000 1.030 194 S CA 1.564 59.767 58.200 0.006 0.000 1.002 194 S CB -0.805 62.363 63.200 -0.052 0.000 0.829 194 S HN 0.678 nan 8.310 nan 0.000 0.467 195 T N 0.376 115.002 114.554 0.120 0.000 2.684 195 T HA -0.131 4.424 4.350 0.343 0.000 0.267 195 T C 1.751 176.764 174.700 0.522 0.000 1.036 195 T CA 1.576 63.858 62.100 0.302 0.000 1.148 195 T CB -0.640 68.448 68.868 0.367 0.000 0.863 195 T HN 0.366 nan 8.240 nan 0.000 0.436 196 M N 2.370 122.206 119.600 0.395 0.000 2.132 196 M HA 0.029 4.715 4.480 0.343 0.000 0.263 196 M C 2.027 178.523 176.300 0.326 0.000 1.065 196 M CA 1.536 57.057 55.300 0.368 0.000 1.122 196 M CB -0.970 31.809 32.600 0.297 0.000 1.365 196 M HN 0.214 nan 8.290 nan 0.000 0.411 197 N N 0.354 119.202 118.700 0.248 0.000 2.120 197 N HA -0.183 4.762 4.740 0.343 0.000 0.188 197 N C 1.528 177.169 175.510 0.218 0.000 1.024 197 N CA 1.955 55.123 53.050 0.197 0.000 0.852 197 N CB -0.187 38.377 38.487 0.128 0.000 1.003 197 N HN 0.598 nan 8.380 nan 0.000 0.424 198 E N -1.418 118.954 120.200 0.286 0.000 2.106 198 E HA -0.181 4.375 4.350 0.343 0.000 0.192 198 E C 1.523 178.346 176.600 0.372 0.000 0.984 198 E CA 0.766 57.365 56.400 0.332 0.000 0.806 198 E CB -0.181 29.746 29.700 0.379 0.000 0.750 198 E HN 0.434 nan 8.360 nan 0.000 0.458 199 Y N 1.193 121.659 120.300 0.276 0.000 2.163 199 Y HA -0.215 4.543 4.550 0.346 0.000 0.288 199 Y C 1.828 177.683 175.900 -0.075 0.000 1.136 199 Y CA 1.003 59.042 58.100 -0.101 0.000 1.147 199 Y CB -0.119 38.140 38.460 -0.335 0.000 0.987 199 Y HN -0.058 nan 8.280 nan 0.000 0.509 200 I N 0.916 121.490 120.570 0.007 0.000 2.044 200 I HA -0.318 4.058 4.170 0.343 0.000 0.234 200 I C 1.234 177.287 176.117 -0.107 0.000 1.031 200 I CA 1.339 62.602 61.300 -0.060 0.000 1.305 200 I CB -1.798 36.247 38.000 0.075 0.000 1.026 200 I HN 0.274 nan 8.210 nan 0.000 0.392 201 E N 1.752 121.950 120.200 -0.002 0.000 2.820 201 E HA -0.196 4.360 4.350 0.343 0.000 0.251 201 E C 0.197 176.767 176.600 -0.050 0.000 0.944 201 E CA 0.495 56.901 56.400 0.010 0.000 0.955 201 E CB 0.247 29.993 29.700 0.077 0.000 0.904 201 E HN 0.285 nan 8.360 nan 0.000 0.513 202 Q N 1.162 120.920 119.800 -0.069 0.000 2.774 202 Q HA -0.116 4.430 4.340 0.343 0.000 0.158 202 Q C -0.765 175.093 176.000 -0.237 0.000 0.572 202 Q CA 0.943 56.655 55.803 -0.151 0.000 1.234 202 Q CB -1.003 27.573 28.738 -0.268 0.000 0.906 202 Q HN 0.569 nan 8.270 nan 0.000 1.125 203 R N 1.627 121.981 120.500 -0.244 0.000 2.514 203 R HA 0.527 5.072 4.340 0.343 0.000 0.301 203 R C 0.279 176.514 176.300 -0.109 0.000 0.962 203 R CA -0.641 55.324 56.100 -0.226 0.000 0.882 203 R CB 0.954 31.084 30.300 -0.284 0.000 1.143 203 R HN 0.048 nan 8.270 nan 0.000 0.452 204 K N 2.968 123.323 120.400 -0.075 0.000 2.494 204 K HA 0.005 4.531 4.320 0.343 0.000 0.273 204 K C -1.202 175.382 176.600 -0.027 0.000 0.970 204 K CA -0.720 55.544 56.287 -0.038 0.000 0.963 204 K CB 0.422 32.906 32.500 -0.026 0.000 0.913 204 K HN 0.356 nan 8.250 nan 0.000 0.502 205 P HA 0.038 nan 4.420 nan 0.000 0.253 205 P C -0.669 176.630 177.300 -0.001 0.000 1.281 205 P CA 0.091 63.189 63.100 -0.004 0.000 0.792 205 P CB -0.278 31.423 31.700 0.002 0.000 1.193 206 c N 1.587 120.183 118.600 -0.007 0.000 4.209 206 c HA -0.102 4.674 4.570 0.343 0.000 0.305 206 c C 1.061 175.158 174.090 0.011 0.000 1.339 206 c CA 0.986 57.314 56.329 -0.003 0.000 2.062 206 c CB -2.927 39.584 42.510 0.000 0.000 1.307 206 c HN 0.544 nan 8.230 nan 0.000 0.706 207 D N -0.494 119.915 120.400 0.015 0.000 2.462 207 D HA 0.170 5.015 4.640 0.343 0.000 0.221 207 D C 0.462 176.783 176.300 0.035 0.000 1.173 207 D CA 0.682 54.697 54.000 0.024 0.000 0.831 207 D CB 0.160 40.974 40.800 0.023 0.000 1.001 207 D HN 0.697 nan 8.370 nan 0.000 0.499 208 T N -2.573 112.004 114.554 0.038 0.000 2.916 208 T HA 0.718 5.273 4.350 0.343 0.000 0.292 208 T C -0.246 174.486 174.700 0.055 0.000 1.055 208 T CA -0.906 61.226 62.100 0.053 0.000 1.009 208 T CB 2.329 71.237 68.868 0.067 0.000 1.118 208 T HN -0.087 nan 8.240 nan 0.000 0.497 209 M N 1.550 121.186 119.600 0.060 0.000 2.550 209 M HA 0.493 5.179 4.480 0.343 0.000 0.292 209 M C -0.742 175.597 176.300 0.065 0.000 1.221 209 M CA -0.803 54.533 55.300 0.061 0.000 0.873 209 M CB 2.544 35.173 32.600 0.048 0.000 1.727 209 M HN 0.904 nan 8.290 nan 0.000 0.459 210 K N 2.172 122.614 120.400 0.071 0.000 2.227 210 K HA 0.627 5.153 4.320 0.343 0.000 0.280 210 K C -0.959 175.667 176.600 0.042 0.000 1.041 210 K CA -0.461 55.864 56.287 0.063 0.000 0.905 210 K CB 0.799 33.347 32.500 0.080 0.000 1.068 210 K HN 0.584 nan 8.250 nan 0.000 0.470 211 V N 0.717 120.647 119.914 0.026 0.000 2.914 211 V HA 0.923 5.248 4.120 0.343 0.000 0.314 211 V C 0.152 176.250 176.094 0.006 0.000 1.084 211 V CA -0.088 62.221 62.300 0.015 0.000 0.963 211 V CB 0.864 32.691 31.823 0.007 0.000 1.025 211 V HN 1.074 nan 8.190 nan 0.000 0.432 212 G N 1.193 109.997 108.800 0.006 0.000 2.814 212 G HA2 0.351 4.516 3.960 0.343 0.000 0.677 212 G HA3 0.351 4.516 3.960 0.343 0.000 0.677 212 G C 0.197 175.099 174.900 0.004 0.000 1.429 212 G CA -0.111 44.993 45.100 0.007 0.000 0.868 212 G HN 2.163 nan 8.290 nan 0.000 0.553 213 G N -0.042 108.762 108.800 0.008 0.000 2.572 213 G HA2 0.504 4.670 3.960 0.343 0.000 0.261 213 G HA3 0.504 4.670 3.960 0.343 0.000 0.261 213 G C 0.253 175.143 174.900 -0.016 0.000 1.197 213 G CA -0.138 44.961 45.100 -0.003 0.000 0.870 213 G HN 0.857 nan 8.290 nan 0.000 0.548 214 N N -0.348 118.324 118.700 -0.047 0.000 2.479 214 N HA 0.058 5.003 4.740 0.343 0.000 0.257 214 N C 1.357 176.808 175.510 -0.098 0.000 1.232 214 N CA -0.282 52.710 53.050 -0.097 0.000 0.920 214 N CB 1.363 39.773 38.487 -0.128 0.000 1.105 214 N HN 0.338 nan 8.380 nan 0.000 0.444 215 L N -0.361 120.741 121.223 -0.202 0.000 2.567 215 L HA 0.131 4.676 4.340 0.343 0.000 0.225 215 L C 0.289 176.982 176.870 -0.296 0.000 1.119 215 L CA 0.329 55.035 54.840 -0.224 0.000 0.871 215 L CB -0.435 41.306 42.059 -0.529 0.000 1.036 215 L HN 0.586 nan 8.230 nan 0.000 0.459 216 D N -2.076 118.113 120.400 -0.353 0.000 2.692 216 D HA 0.293 5.139 4.640 0.343 0.000 0.303 216 D C -0.999 175.165 176.300 -0.226 0.000 1.278 216 D CA -0.515 53.314 54.000 -0.285 0.000 0.852 216 D CB 1.546 42.042 40.800 -0.506 0.000 1.375 216 D HN -0.269 nan 8.370 nan 0.000 0.453 217 S N -0.750 114.841 115.700 -0.182 0.000 2.594 217 S HA 0.703 5.378 4.470 0.343 0.000 0.296 217 S C -0.747 173.734 174.600 -0.199 0.000 1.124 217 S CA -0.839 57.254 58.200 -0.178 0.000 1.011 217 S CB 1.501 64.624 63.200 -0.129 0.000 1.016 217 S HN 0.464 nan 8.310 nan 0.000 0.485 218 K N 0.665 120.916 120.400 -0.248 0.000 2.367 218 K HA 0.877 5.403 4.320 0.343 0.000 0.272 218 K C -0.481 175.912 176.600 -0.345 0.000 1.046 218 K CA -1.263 54.858 56.287 -0.277 0.000 0.895 218 K CB 1.491 33.814 32.500 -0.295 0.000 1.512 218 K HN 0.653 nan 8.250 nan 0.000 0.433 219 G N -0.019 108.551 108.800 -0.384 0.000 2.718 219 G HA2 0.518 4.684 3.960 0.343 0.000 0.295 219 G HA3 0.518 4.684 3.960 0.343 0.000 0.295 219 G C -1.935 172.693 174.900 -0.453 0.000 1.421 219 G CA -0.493 44.334 45.100 -0.456 0.000 0.902 219 G HN 0.240 nan 8.290 nan 0.000 0.501 220 Y N -0.082 119.894 120.300 -0.541 0.000 2.310 220 Y HA 0.696 5.438 4.550 0.319 0.000 0.326 220 Y C 0.958 176.471 175.900 -0.645 0.000 1.151 220 Y CA -0.654 57.050 58.100 -0.661 0.000 1.195 220 Y CB 2.024 39.871 38.460 -1.021 0.000 1.210 220 Y HN 0.733 nan 8.280 nan 0.000 0.483 221 G N 1.944 110.750 108.800 0.009 0.000 2.642 221 G HA2 0.628 4.794 3.960 0.343 0.000 0.293 221 G HA3 0.628 4.794 3.960 0.343 0.000 0.293 221 G C -1.438 173.823 174.900 0.602 0.000 1.341 221 G CA -0.965 44.333 45.100 0.330 0.000 0.916 221 G HN 0.533 nan 8.290 nan 0.000 0.474 222 I N 1.115 121.991 120.570 0.510 0.000 2.395 222 I HA 0.461 4.837 4.170 0.343 0.000 0.289 222 I C 0.700 176.884 176.117 0.112 0.000 1.023 222 I CA -0.403 61.066 61.300 0.282 0.000 1.350 222 I CB 1.599 39.703 38.000 0.175 0.000 1.409 222 I HN 0.521 nan 8.210 nan 0.000 0.507 223 A N 4.830 127.606 122.820 -0.073 0.000 2.337 223 A HA 0.847 5.372 4.320 0.343 0.000 0.329 223 A C -0.191 177.243 177.584 -0.250 0.000 1.146 223 A CA -0.390 51.439 52.037 -0.346 0.000 0.800 223 A CB 1.218 19.852 19.000 -0.610 0.000 1.220 223 A HN 0.742 nan 8.150 nan 0.000 0.472 224 T N 0.047 114.442 114.554 -0.265 0.000 2.900 224 T HA 0.783 5.339 4.350 0.343 0.000 0.303 224 T C -3.214 171.354 174.700 -0.219 0.000 1.142 224 T CA -1.850 60.130 62.100 -0.201 0.000 1.007 224 T CB 1.882 70.668 68.868 -0.136 0.000 1.156 224 T HN 0.431 nan 8.240 nan 0.000 0.490 225 P HA 0.213 nan 4.420 nan 0.000 0.272 225 P C -0.601 176.614 177.300 -0.142 0.000 1.230 225 P CA -0.545 62.444 63.100 -0.184 0.000 0.788 225 P CB 0.502 32.106 31.700 -0.159 0.000 0.949 226 K N 0.990 121.311 120.400 -0.132 0.000 2.484 226 K HA 0.158 4.684 4.320 0.343 0.000 0.280 226 K C 1.550 178.108 176.600 -0.071 0.000 1.013 226 K CA 1.141 57.373 56.287 -0.091 0.000 1.029 226 K CB -1.071 31.382 32.500 -0.078 0.000 0.902 226 K HN 0.906 nan 8.250 nan 0.000 0.481 227 G N 1.605 110.372 108.800 -0.055 0.000 2.159 227 G HA2 -0.304 3.861 3.960 0.343 0.000 0.256 227 G HA3 -0.304 3.861 3.960 0.343 0.000 0.256 227 G C 0.336 175.208 174.900 -0.047 0.000 0.977 227 G CA 0.594 45.669 45.100 -0.043 0.000 0.652 227 G HN 0.650 nan 8.290 nan 0.000 0.531 228 S N 0.415 116.078 115.700 -0.061 0.000 2.552 228 S HA 0.398 5.074 4.470 0.343 0.000 0.289 228 S C 1.924 176.495 174.600 -0.049 0.000 1.304 228 S CA 0.959 59.119 58.200 -0.067 0.000 1.063 228 S CB 0.685 63.831 63.200 -0.090 0.000 0.848 228 S HN 1.546 nan 8.310 nan 0.000 0.499 229 S N 4.623 120.295 115.700 -0.047 0.000 2.555 229 S HA -0.003 4.672 4.470 0.343 0.000 0.230 229 S C 1.330 175.918 174.600 -0.021 0.000 0.978 229 S CA 0.170 58.354 58.200 -0.028 0.000 0.934 229 S CB -0.162 63.023 63.200 -0.025 0.000 0.766 229 S HN 0.607 nan 8.310 nan 0.000 0.533 230 L N 1.698 122.894 121.223 -0.044 0.000 2.354 230 L HA 0.414 4.960 4.340 0.343 0.000 0.212 230 L C 2.513 179.383 176.870 -0.000 0.000 1.091 230 L CA 0.888 55.710 54.840 -0.031 0.000 0.828 230 L CB -1.541 40.447 42.059 -0.119 0.000 0.973 230 L HN 0.405 nan 8.230 nan 0.000 0.461 231 G N 0.138 108.926 108.800 -0.019 0.000 2.599 231 G HA2 -0.460 3.706 3.960 0.343 0.000 0.219 231 G HA3 -0.460 3.706 3.960 0.343 0.000 0.219 231 G C 1.514 176.426 174.900 0.019 0.000 1.193 231 G CA 1.414 46.510 45.100 -0.006 0.000 0.778 231 G HN 0.466 nan 8.290 nan 0.000 0.589 232 N N 0.886 119.598 118.700 0.020 0.000 2.069 232 N HA -0.003 4.942 4.740 0.343 0.000 0.191 232 N C 2.414 177.948 175.510 0.040 0.000 1.031 232 N CA 2.042 55.108 53.050 0.027 0.000 0.852 232 N CB -0.416 38.084 38.487 0.022 0.000 1.018 232 N HN 0.300 nan 8.380 nan 0.000 0.423 233 A N -0.189 122.663 122.820 0.053 0.000 1.930 233 A HA -0.043 4.482 4.320 0.343 0.000 0.217 233 A C 2.402 180.032 177.584 0.077 0.000 1.175 233 A CA 1.378 53.456 52.037 0.069 0.000 0.627 233 A CB -0.817 18.241 19.000 0.097 0.000 0.815 233 A HN 0.209 nan 8.150 nan 0.000 0.443 234 V N 0.742 120.709 119.914 0.088 0.000 2.343 234 V HA -0.257 4.068 4.120 0.343 0.000 0.247 234 V C 2.436 178.570 176.094 0.067 0.000 1.051 234 V CA 2.344 64.698 62.300 0.090 0.000 1.036 234 V CB -1.010 30.866 31.823 0.088 0.000 0.654 234 V HN 0.759 nan 8.190 nan 0.000 0.451 235 N N 0.121 118.857 118.700 0.060 0.000 2.120 235 N HA -0.129 4.817 4.740 0.343 0.000 0.188 235 N C 1.667 177.201 175.510 0.040 0.000 1.024 235 N CA 1.540 54.625 53.050 0.058 0.000 0.852 235 N CB -0.241 38.276 38.487 0.050 0.000 1.003 235 N HN 0.436 nan 8.380 nan 0.000 0.424 236 L N -0.390 120.851 121.223 0.030 0.000 2.093 236 L HA -0.020 4.526 4.340 0.343 0.000 0.208 236 L C 2.404 179.266 176.870 -0.014 0.000 1.085 236 L CA 1.023 55.870 54.840 0.012 0.000 0.755 236 L CB -0.590 41.479 42.059 0.017 0.000 0.904 236 L HN 0.228 nan 8.230 nan 0.000 0.435 237 A N -0.202 122.610 122.820 -0.013 0.000 1.902 237 A HA -0.143 4.382 4.320 0.343 0.000 0.217 237 A C 2.342 179.872 177.584 -0.091 0.000 1.181 237 A CA 1.665 53.654 52.037 -0.081 0.000 0.623 237 A CB -0.756 18.226 19.000 -0.029 0.000 0.818 237 A HN 0.187 nan 8.150 nan 0.000 0.443 238 V N 0.263 120.171 119.914 -0.010 0.000 2.343 238 V HA -0.257 4.068 4.120 0.343 0.000 0.247 238 V C 2.562 178.666 176.094 0.017 0.000 1.051 238 V CA 1.934 64.252 62.300 0.031 0.000 1.036 238 V CB -0.741 31.151 31.823 0.114 0.000 0.654 238 V HN 0.574 nan 8.190 nan 0.000 0.451 239 L N -0.264 120.964 121.223 0.008 0.000 2.046 239 L HA -0.211 4.335 4.340 0.343 0.000 0.208 239 L C 2.585 179.439 176.870 -0.026 0.000 1.077 239 L CA 1.944 56.786 54.840 0.002 0.000 0.747 239 L CB -0.690 41.371 42.059 0.003 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.809 121.169 120.400 -0.066 0.000 2.026 240 K HA -0.173 4.352 4.320 0.343 0.000 0.208 240 K C 2.150 178.680 176.600 -0.117 0.000 1.048 240 K CA 1.309 57.533 56.287 -0.105 0.000 0.929 240 K CB -0.068 32.322 32.500 -0.183 0.000 0.713 240 K HN 0.223 nan 8.250 nan 0.000 0.439 241 L N 0.761 121.899 121.223 -0.143 0.000 2.141 241 L HA -0.157 4.389 4.340 0.343 0.000 0.209 241 L C 2.444 179.302 176.870 -0.021 0.000 1.094 241 L CA 1.204 55.985 54.840 -0.097 0.000 0.763 241 L CB -0.613 41.389 42.059 -0.096 0.000 0.908 241 L HN 0.409 nan 8.230 nan 0.000 0.437 242 N N 0.291 118.994 118.700 0.004 0.000 2.084 242 N HA -0.217 4.729 4.740 0.343 0.000 0.190 242 N C 1.728 177.247 175.510 0.014 0.000 1.030 242 N CA 1.257 54.326 53.050 0.031 0.000 0.849 242 N CB 0.123 38.635 38.487 0.043 0.000 1.012 242 N HN 0.385 nan 8.380 nan 0.000 0.423 243 E N 0.287 120.487 120.200 -0.001 0.000 2.153 243 E HA -0.165 4.390 4.350 0.343 0.000 0.194 243 E C 1.604 178.203 176.600 -0.001 0.000 0.988 243 E CA 0.789 57.188 56.400 -0.002 0.000 0.811 243 E CB 0.055 29.751 29.700 -0.007 0.000 0.746 243 E HN 0.470 nan 8.360 nan 0.000 0.466 244 Q N -0.776 119.019 119.800 -0.007 0.000 2.482 244 Q HA 0.012 4.558 4.340 0.343 0.000 0.209 244 Q C 1.007 177.014 176.000 0.012 0.000 0.961 244 Q CA 0.436 56.240 55.803 0.002 0.000 0.945 244 Q CB 0.534 29.270 28.738 -0.002 0.000 1.012 244 Q HN 0.429 nan 8.270 nan 0.000 0.515 245 G N 0.804 109.614 108.800 0.016 0.000 2.184 245 G HA2 -0.291 3.875 3.960 0.343 0.000 0.264 245 G HA3 -0.291 3.875 3.960 0.343 0.000 0.264 245 G C 0.593 175.516 174.900 0.038 0.000 0.975 245 G CA 0.361 45.477 45.100 0.027 0.000 0.642 245 G HN 0.412 nan 8.290 nan 0.000 0.536 246 L N 0.290 121.532 121.223 0.032 0.000 2.093 246 L HA 0.152 4.697 4.340 0.343 0.000 0.208 246 L C 2.753 179.655 176.870 0.054 0.000 1.085 246 L CA 2.356 57.217 54.840 0.034 0.000 0.755 246 L CB -0.776 41.293 42.059 0.016 0.000 0.904 246 L HN 0.483 nan 8.230 nan 0.000 0.435 247 L N -0.381 120.888 121.223 0.077 0.000 2.046 247 L HA -0.233 4.313 4.340 0.343 0.000 0.208 247 L C 2.351 179.343 176.870 0.203 0.000 1.077 247 L CA 1.356 56.290 54.840 0.156 0.000 0.747 247 L CB -0.760 41.425 42.059 0.209 0.000 0.896 247 L HN 0.229 nan 8.230 nan 0.000 0.432 248 D N 0.166 120.648 120.400 0.135 0.000 2.117 248 D HA -0.198 4.648 4.640 0.343 0.000 0.197 248 D C 2.118 178.503 176.300 0.141 0.000 0.987 248 D CA 1.138 55.210 54.000 0.120 0.000 0.829 248 D CB -0.020 40.821 40.800 0.067 0.000 0.961 248 D HN 0.226 nan 8.370 nan 0.000 0.460 249 K N 0.532 121.002 120.400 0.116 0.000 2.032 249 K HA -0.109 4.417 4.320 0.343 0.000 0.209 249 K C 2.307 179.003 176.600 0.161 0.000 1.048 249 K CA 0.768 57.120 56.287 0.109 0.000 0.927 249 K CB -0.135 32.406 32.500 0.069 0.000 0.712 249 K HN 0.102 nan 8.250 nan 0.000 0.441 250 L N 0.686 122.020 121.223 0.184 0.000 2.046 250 L HA -0.194 4.352 4.340 0.343 0.000 0.208 250 L C 2.598 179.832 176.870 0.606 0.000 1.077 250 L CA 1.318 56.330 54.840 0.287 0.000 0.747 250 L CB -0.453 41.587 42.059 -0.032 0.000 0.896 250 L HN 0.196 nan 8.230 nan 0.000 0.432 251 K N 1.057 121.803 120.400 0.576 0.000 2.026 251 K HA -0.238 4.287 4.320 0.343 0.000 0.208 251 K C 1.831 178.714 176.600 0.472 0.000 1.048 251 K CA 1.985 58.543 56.287 0.452 0.000 0.929 251 K CB -0.292 32.250 32.500 0.070 0.000 0.713 251 K HN 0.139 nan 8.250 nan 0.000 0.439 252 N N 0.507 119.417 118.700 0.351 0.000 2.149 252 N HA -0.224 4.722 4.740 0.343 0.000 0.188 252 N C 1.639 177.364 175.510 0.358 0.000 1.019 252 N CA 1.776 55.058 53.050 0.388 0.000 0.857 252 N CB -0.113 38.508 38.487 0.223 0.000 0.997 252 N HN 0.353 nan 8.380 nan 0.000 0.426 253 K N -0.796 119.744 120.400 0.233 0.000 2.002 253 K HA -0.147 4.378 4.320 0.343 0.000 0.209 253 K C 1.611 178.186 176.600 -0.042 0.000 1.048 253 K CA 1.541 57.831 56.287 0.004 0.000 0.930 253 K CB -0.374 32.010 32.500 -0.193 0.000 0.714 253 K HN 0.314 nan 8.250 nan 0.000 0.438 254 W N -0.519 120.997 121.300 0.360 0.000 2.518 254 W HA 0.006 4.874 4.660 0.348 0.000 0.273 254 W C 1.987 178.619 176.519 0.189 0.000 1.247 254 W CA -0.191 57.307 57.345 0.255 0.000 1.288 254 W CB -0.020 29.582 29.460 0.237 0.000 1.107 254 W HN 0.215 nan 8.180 nan 0.000 0.586 255 W N -2.162 119.260 121.300 0.203 0.000 2.574 255 W HA -0.044 4.818 4.660 0.336 0.000 0.282 255 W C 1.462 177.701 176.519 -0.466 0.000 1.197 255 W CA 0.912 58.199 57.345 -0.098 0.000 1.376 255 W CB -0.627 28.644 29.460 -0.314 0.000 1.091 255 W HN -0.057 nan 8.180 nan 0.000 0.569 256 Y N -0.012 120.494 120.300 0.344 0.000 2.506 256 Y HA -0.004 4.752 4.550 0.342 0.000 0.287 256 Y C 2.116 178.071 175.900 0.091 0.000 1.147 256 Y CA 0.452 58.660 58.100 0.180 0.000 1.241 256 Y CB -0.977 37.577 38.460 0.157 0.000 1.279 256 Y HN -0.285 nan 8.280 nan 0.000 0.527 257 D N 0.716 121.231 120.400 0.192 0.000 2.149 257 D HA -0.130 4.715 4.640 0.343 0.000 0.198 257 D C 1.112 177.421 176.300 0.014 0.000 0.990 257 D CA 1.473 55.516 54.000 0.071 0.000 0.839 257 D CB -0.174 40.628 40.800 0.003 0.000 0.948 257 D HN 0.312 nan 8.370 nan 0.000 0.460 258 K N 0.381 120.778 120.400 -0.006 0.000 2.410 258 K HA 0.229 4.755 4.320 0.343 0.000 0.200 258 K C 0.977 177.571 176.600 -0.009 0.000 1.023 258 K CA -0.285 55.990 56.287 -0.021 0.000 1.149 258 K CB 0.963 33.440 32.500 -0.038 0.000 0.859 258 K HN -0.020 nan 8.250 nan 0.000 0.514 259 G N 1.194 109.989 108.800 -0.008 0.000 2.606 259 G HA2 -0.001 4.165 3.960 0.343 0.000 0.252 259 G HA3 -0.001 4.165 3.960 0.343 0.000 0.252 259 G C -0.009 174.871 174.900 -0.033 0.000 1.206 259 G CA -0.347 44.718 45.100 -0.059 0.000 0.861 259 G HN 0.258 nan 8.290 nan 0.000 0.561 260 E N -0.985 119.182 120.200 -0.056 0.000 2.660 260 E HA 0.188 4.744 4.350 0.343 0.000 0.216 260 E C -0.178 176.413 176.600 -0.014 0.000 0.986 260 E CA -0.312 56.070 56.400 -0.031 0.000 1.037 260 E CB 0.524 30.196 29.700 -0.046 0.000 1.041 260 E HN 0.369 nan 8.360 nan 0.000 0.480 261 c N 0.000 118.600 118.600 0.001 0.000 2.653 261 c HA 0.000 4.776 4.570 0.343 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.517 42.510 0.012 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568