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 1nms_1_B DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE TXXXXDDDMA DATA SEQUENCE CHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.265 176.300 -0.058 0.000 2.045 34 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 34 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 35 N N -0.876 117.795 118.700 -0.049 0.000 2.356 35 N HA 0.154 4.874 4.740 -0.034 0.000 0.178 35 N C -0.477 174.984 175.510 -0.081 0.000 1.075 35 N CA 0.455 53.471 53.050 -0.056 0.000 0.889 35 N CB 0.474 38.953 38.487 -0.013 0.000 0.999 35 N HN 0.352 nan 8.380 nan 0.000 0.464 36 S N -0.703 114.959 115.700 -0.063 0.000 2.570 36 S HA 0.481 4.930 4.470 -0.034 0.000 0.286 36 S C -0.845 173.720 174.600 -0.059 0.000 1.099 36 S CA -0.807 57.364 58.200 -0.047 0.000 0.913 36 S CB 1.305 64.601 63.200 0.159 0.000 1.085 36 S HN -0.024 nan 8.310 nan 0.000 0.480 37 Y N 1.799 122.113 120.300 0.024 0.000 2.497 37 Y HA 0.254 4.784 4.550 -0.035 0.000 0.334 37 Y C 1.143 177.054 175.900 0.019 0.000 1.199 37 Y CA -0.037 58.073 58.100 0.017 0.000 1.425 37 Y CB 0.614 39.069 38.460 -0.009 0.000 1.291 37 Y HN 0.724 nan 8.280 nan 0.000 0.562 38 K N 3.851 124.382 120.400 0.218 0.000 2.382 38 K HA 0.059 4.358 4.320 -0.034 0.000 0.286 38 K C -0.139 176.529 176.600 0.113 0.000 1.062 38 K CA 0.024 56.368 56.287 0.095 0.000 1.000 38 K CB 0.137 32.673 32.500 0.060 0.000 0.954 38 K HN 0.672 nan 8.250 nan 0.000 0.470 39 M N 3.802 123.377 119.600 -0.041 0.000 2.589 39 M HA 0.034 4.493 4.480 -0.034 0.000 0.344 39 M C -0.307 175.625 176.300 -0.614 0.000 1.168 39 M CA 0.025 55.244 55.300 -0.134 0.000 0.956 39 M CB 0.307 32.911 32.600 0.007 0.000 1.370 39 M HN 0.575 nan 8.290 nan 0.000 0.518 40 D N -0.923 119.191 120.400 -0.478 0.000 2.559 40 D HA 0.063 4.682 4.640 -0.034 0.000 0.234 40 D C -0.018 176.133 176.300 -0.249 0.000 1.226 40 D CA -0.348 53.351 54.000 -0.501 0.000 0.830 40 D CB -0.478 40.110 40.800 -0.353 0.000 1.028 40 D HN 0.072 nan 8.370 nan 0.000 0.492 41 Y N 0.856 121.056 120.300 -0.168 0.000 2.394 41 Y HA 0.150 4.680 4.550 -0.033 0.000 0.351 41 Y C -0.783 175.074 175.900 -0.072 0.000 1.272 41 Y CA -1.375 56.672 58.100 -0.088 0.000 1.508 41 Y CB -0.013 38.409 38.460 -0.064 0.000 1.369 41 Y HN -0.111 nan 8.280 nan 0.000 0.639 42 P HA -0.130 nan 4.420 nan 0.000 0.219 42 P C -0.837 176.492 177.300 0.049 0.000 1.146 42 P CA 1.595 64.734 63.100 0.064 0.000 0.808 42 P CB 0.302 32.037 31.700 0.058 0.000 0.779 43 E N -1.941 118.289 120.200 0.050 0.000 2.266 43 E HA 0.250 4.580 4.350 -0.034 0.000 0.268 43 E C 0.714 177.283 176.600 -0.052 0.000 0.879 43 E CA -0.734 55.663 56.400 -0.006 0.000 0.762 43 E CB 1.332 31.025 29.700 -0.011 0.000 1.199 43 E HN -0.195 nan 8.360 nan 0.000 0.422 44 M N 0.915 120.419 119.600 -0.161 0.000 2.117 44 M HA 0.028 4.488 4.480 -0.034 0.000 0.262 44 M C 0.972 177.069 176.300 -0.340 0.000 1.065 44 M CA 1.589 56.675 55.300 -0.356 0.000 1.114 44 M CB -0.951 31.178 32.600 -0.784 0.000 1.361 44 M HN 0.850 nan 8.290 nan 0.000 0.408 45 G N -0.529 108.133 108.800 -0.230 0.000 2.334 45 G HA2 0.065 4.005 3.960 -0.034 0.000 0.315 45 G HA3 0.065 4.005 3.960 -0.034 0.000 0.315 45 G C -1.225 173.785 174.900 0.183 0.000 1.284 45 G CA -1.033 44.093 45.100 0.043 0.000 0.985 45 G HN 0.223 nan 8.290 nan 0.000 0.504 46 L N -0.550 120.819 121.223 0.243 0.000 2.395 46 L HA 0.564 4.884 4.340 -0.034 0.000 0.269 46 L C 0.518 177.346 176.870 -0.070 0.000 1.133 46 L CA -0.618 54.312 54.840 0.152 0.000 0.812 46 L CB 1.491 43.696 42.059 0.245 0.000 1.125 46 L HN 0.710 nan 8.230 nan 0.000 0.452 47 C N 5.302 124.504 119.300 -0.163 0.000 2.335 47 C HA 0.477 4.916 4.460 -0.034 0.000 0.318 47 C C -0.034 174.725 174.990 -0.384 0.000 1.150 47 C CA -0.713 58.005 59.018 -0.500 0.000 1.466 47 C CB -0.603 26.773 27.740 -0.605 0.000 2.024 47 C HN 0.539 nan 8.230 nan 0.000 0.429 48 I N 6.995 127.300 120.570 -0.443 0.000 2.325 48 I HA 0.356 4.506 4.170 -0.034 0.000 0.291 48 I C 0.198 176.163 176.117 -0.254 0.000 1.019 48 I CA -0.165 60.993 61.300 -0.236 0.000 1.302 48 I CB 1.069 39.005 38.000 -0.108 0.000 1.401 48 I HN 0.569 nan 8.210 nan 0.000 0.485 49 I N 7.426 127.898 120.570 -0.163 0.000 2.355 49 I HA 0.380 4.529 4.170 -0.034 0.000 0.288 49 I C -0.051 176.032 176.117 -0.057 0.000 0.999 49 I CA -0.364 60.858 61.300 -0.130 0.000 1.163 49 I CB 1.472 39.403 38.000 -0.115 0.000 1.316 49 I HN 0.326 nan 8.210 nan 0.000 0.454 50 I N 5.876 126.429 120.570 -0.029 0.000 2.328 50 I HA 0.219 4.368 4.170 -0.034 0.000 0.287 50 I C -0.189 175.937 176.117 0.016 0.000 1.012 50 I CA -0.353 60.951 61.300 0.008 0.000 1.195 50 I CB 1.084 39.110 38.000 0.042 0.000 1.350 50 I HN 0.506 nan 8.210 nan 0.000 0.464 51 N N 5.942 124.645 118.700 0.005 0.000 2.621 51 N HA 0.227 4.946 4.740 -0.034 0.000 0.237 51 N C -0.989 174.518 175.510 -0.006 0.000 0.997 51 N CA -0.427 52.627 53.050 0.008 0.000 0.918 51 N CB 0.434 38.920 38.487 -0.001 0.000 1.122 51 N HN 0.347 nan 8.380 nan 0.000 0.510 52 N N 2.333 121.042 118.700 0.016 0.000 2.439 52 N HA 0.156 4.875 4.740 -0.034 0.000 0.249 52 N C 0.559 176.047 175.510 -0.037 0.000 1.003 52 N CA -0.134 52.873 53.050 -0.072 0.000 0.942 52 N CB 1.712 40.193 38.487 -0.011 0.000 1.115 52 N HN 0.587 nan 8.380 nan 0.000 0.505 53 K N 1.706 122.026 120.400 -0.133 0.000 2.306 53 K HA 0.229 4.529 4.320 -0.034 0.000 0.200 53 K C -0.364 176.261 176.600 0.041 0.000 1.083 53 K CA 0.361 56.662 56.287 0.023 0.000 0.959 53 K CB 0.443 32.951 32.500 0.013 0.000 0.994 53 K HN 0.357 nan 8.250 nan 0.000 0.492 54 N N 0.409 118.982 118.700 -0.212 0.000 2.362 54 N HA 0.263 4.983 4.740 -0.034 0.000 0.298 54 N C -1.357 173.935 175.510 -0.363 0.000 1.048 54 N CA -0.283 52.717 53.050 -0.083 0.000 0.858 54 N CB 1.399 39.871 38.487 -0.024 0.000 1.218 54 N HN -0.079 nan 8.380 nan 0.000 0.488 55 F N -0.096 119.932 119.950 0.130 0.000 2.561 55 F HA 0.346 4.854 4.527 -0.032 0.000 0.321 55 F C 1.139 177.067 175.800 0.213 0.000 1.065 55 F CA -0.725 57.370 58.000 0.158 0.000 0.934 55 F CB 1.045 40.112 39.000 0.112 0.000 1.215 55 F HN 0.258 nan 8.300 nan 0.000 0.471 56 H N 1.013 120.211 119.070 0.214 0.000 2.771 56 H HA 0.042 4.578 4.556 -0.032 0.000 0.364 56 H C 1.052 176.454 175.328 0.123 0.000 1.133 56 H CA -0.123 56.004 56.048 0.131 0.000 1.423 56 H CB 1.207 31.037 29.762 0.114 0.000 1.425 56 H HN 0.641 nan 8.280 nan 0.000 0.606 57 K N 1.136 121.641 120.400 0.174 0.000 2.074 57 K HA -0.202 4.098 4.320 -0.034 0.000 0.209 57 K C 2.034 178.698 176.600 0.107 0.000 1.048 57 K CA 1.867 58.218 56.287 0.107 0.000 0.926 57 K CB -0.043 32.490 32.500 0.056 0.000 0.713 57 K HN 0.626 nan 8.250 nan 0.000 0.444 58 S N -0.454 115.327 115.700 0.136 0.000 2.474 58 S HA -0.121 4.329 4.470 -0.034 0.000 0.235 58 S C 1.835 176.502 174.600 0.112 0.000 0.997 58 S CA 1.382 59.648 58.200 0.110 0.000 0.949 58 S CB -0.598 62.675 63.200 0.120 0.000 0.766 58 S HN 0.538 nan 8.310 nan 0.000 0.517 59 T N -2.031 112.609 114.554 0.145 0.000 3.023 59 T HA 0.336 4.666 4.350 -0.034 0.000 0.266 59 T C 1.811 176.500 174.700 -0.019 0.000 1.093 59 T CA 0.793 62.968 62.100 0.125 0.000 1.129 59 T CB -0.920 68.062 68.868 0.191 0.000 0.899 59 T HN 1.087 nan 8.240 nan 0.000 0.491 60 G N 1.643 110.430 108.800 -0.021 0.000 2.166 60 G HA2 -0.233 3.707 3.960 -0.034 0.000 0.260 60 G HA3 -0.233 3.707 3.960 -0.034 0.000 0.260 60 G C 0.088 174.864 174.900 -0.205 0.000 0.986 60 G CA 0.455 45.504 45.100 -0.085 0.000 0.683 60 G HN 0.509 nan 8.290 nan 0.000 0.527 61 M N 1.844 121.275 119.600 -0.281 0.000 2.233 61 M HA 0.350 4.810 4.480 -0.034 0.000 0.355 61 M C 1.167 177.304 176.300 -0.272 0.000 1.191 61 M CA -0.171 54.773 55.300 -0.594 0.000 1.101 61 M CB 0.663 32.561 32.600 -1.170 0.000 1.592 61 M HN 0.412 nan 8.290 nan 0.000 0.461 62 T N -0.284 114.128 114.554 -0.238 0.000 2.868 62 T HA 0.233 4.563 4.350 -0.034 0.000 0.292 62 T C 0.554 175.369 174.700 0.191 0.000 1.028 62 T CA -0.735 61.367 62.100 0.003 0.000 1.059 62 T CB 0.832 69.697 68.868 -0.005 0.000 0.991 62 T HN 0.614 nan 8.240 nan 0.000 0.531 63 S N 0.582 116.396 115.700 0.190 0.000 2.546 63 S HA 0.091 4.540 4.470 -0.034 0.000 0.290 63 S C 0.579 175.286 174.600 0.178 0.000 1.290 63 S CA -0.573 57.764 58.200 0.228 0.000 1.069 63 S CB -0.218 63.064 63.200 0.136 0.000 0.846 63 S HN 0.621 nan 8.310 nan 0.000 0.495 64 R N 3.751 124.367 120.500 0.194 0.000 4.138 64 R HA 0.153 4.472 4.340 -0.034 0.000 0.206 64 R C 0.090 176.420 176.300 0.050 0.000 1.667 64 R CA -0.198 55.941 56.100 0.064 0.000 1.481 64 R CB -0.025 30.282 30.300 0.012 0.000 1.388 64 R HN 0.480 nan 8.270 nan 0.000 0.776 65 S N 0.436 116.168 115.700 0.053 0.000 2.558 65 S HA 0.121 4.571 4.470 -0.034 0.000 0.293 65 S C 1.492 176.121 174.600 0.049 0.000 1.292 65 S CA 0.924 59.155 58.200 0.052 0.000 1.063 65 S CB 1.002 64.234 63.200 0.053 0.000 0.831 65 S HN 0.892 nan 8.310 nan 0.000 0.499 66 G N 2.210 111.041 108.800 0.052 0.000 2.258 66 G HA2 -0.316 3.624 3.960 -0.034 0.000 0.233 66 G HA3 -0.316 3.624 3.960 -0.034 0.000 0.233 66 G C 1.017 175.947 174.900 0.050 0.000 1.006 66 G CA 0.586 45.722 45.100 0.060 0.000 0.620 66 G HN 0.728 nan 8.290 nan 0.000 0.511 67 T N 0.434 115.011 114.554 0.039 0.000 2.881 67 T HA -0.044 4.285 4.350 -0.034 0.000 0.270 67 T C 1.932 176.651 174.700 0.032 0.000 1.068 67 T CA 2.225 64.345 62.100 0.033 0.000 1.131 67 T CB -0.365 68.520 68.868 0.028 0.000 0.871 67 T HN 0.371 nan 8.240 nan 0.000 0.479 68 D N 0.446 120.865 120.400 0.031 0.000 2.219 68 D HA -0.026 4.594 4.640 -0.034 0.000 0.205 68 D C 2.162 178.479 176.300 0.028 0.000 0.970 68 D CA 0.588 54.603 54.000 0.026 0.000 0.851 68 D CB -0.313 40.501 40.800 0.024 0.000 0.943 68 D HN 0.322 nan 8.370 nan 0.000 0.488 69 V N 1.277 121.214 119.914 0.037 0.000 2.343 69 V HA -0.210 3.890 4.120 -0.034 0.000 0.247 69 V C 1.890 178.007 176.094 0.039 0.000 1.051 69 V CA 1.599 63.923 62.300 0.040 0.000 1.036 69 V CB -0.350 31.505 31.823 0.054 0.000 0.654 69 V HN 0.046 nan 8.190 nan 0.000 0.451 70 D N 0.501 120.927 120.400 0.042 0.000 2.097 70 D HA -0.121 4.498 4.640 -0.034 0.000 0.195 70 D C 2.260 178.576 176.300 0.026 0.000 0.989 70 D CA 1.735 55.758 54.000 0.038 0.000 0.827 70 D CB -0.433 40.393 40.800 0.043 0.000 0.966 70 D HN 0.402 nan 8.370 nan 0.000 0.456 71 A N 0.878 123.710 122.820 0.021 0.000 1.883 71 A HA -0.104 4.196 4.320 -0.034 0.000 0.217 71 A C 2.289 179.880 177.584 0.012 0.000 1.186 71 A CA 2.539 54.582 52.037 0.010 0.000 0.624 71 A CB -0.817 18.187 19.000 0.007 0.000 0.822 71 A HN 0.250 nan 8.150 nan 0.000 0.444 72 A N -0.263 122.566 122.820 0.016 0.000 1.930 72 A HA -0.165 4.135 4.320 -0.034 0.000 0.217 72 A C 2.024 179.618 177.584 0.016 0.000 1.175 72 A CA 1.880 53.926 52.037 0.014 0.000 0.627 72 A CB -0.610 18.398 19.000 0.014 0.000 0.815 72 A HN 0.547 nan 8.150 nan 0.000 0.443 73 N N 0.274 118.985 118.700 0.018 0.000 2.106 73 N HA -0.074 4.646 4.740 -0.034 0.000 0.188 73 N C 1.585 177.107 175.510 0.020 0.000 1.029 73 N CA 1.500 54.557 53.050 0.011 0.000 0.848 73 N CB -0.434 38.061 38.487 0.013 0.000 1.007 73 N HN 0.465 nan 8.380 nan 0.000 0.423 74 L N 0.344 121.593 121.223 0.043 0.000 2.083 74 L HA -0.069 4.251 4.340 -0.034 0.000 0.209 74 L C 2.656 179.612 176.870 0.142 0.000 1.083 74 L CA 0.959 55.869 54.840 0.117 0.000 0.752 74 L CB -0.357 41.746 42.059 0.072 0.000 0.899 74 L HN 0.188 nan 8.230 nan 0.000 0.433 75 R N 0.239 120.776 120.500 0.061 0.000 2.073 75 R HA -0.242 4.077 4.340 -0.034 0.000 0.234 75 R C 2.266 178.601 176.300 0.059 0.000 1.134 75 R CA 1.885 58.017 56.100 0.052 0.000 0.952 75 R CB -0.053 30.259 30.300 0.021 0.000 0.850 75 R HN 0.217 nan 8.270 nan 0.000 0.433 76 E N -0.330 119.887 120.200 0.029 0.000 2.072 76 E HA -0.103 4.227 4.350 -0.034 0.000 0.191 76 E C 1.663 178.248 176.600 -0.026 0.000 0.985 76 E CA 2.096 58.498 56.400 0.003 0.000 0.801 76 E CB -0.253 29.441 29.700 -0.010 0.000 0.750 76 E HN 0.267 nan 8.360 nan 0.000 0.452 77 T N -0.088 114.433 114.554 -0.055 0.000 2.684 77 T HA -0.127 4.203 4.350 -0.034 0.000 0.267 77 T C 1.417 175.936 174.700 -0.303 0.000 1.036 77 T CA 1.584 63.565 62.100 -0.198 0.000 1.148 77 T CB -0.475 68.236 68.868 -0.263 0.000 0.863 77 T HN 0.158 nan 8.240 nan 0.000 0.436 78 F N 0.997 120.869 119.950 -0.129 0.000 2.259 78 F HA 0.140 4.647 4.527 -0.034 0.000 0.298 78 F C 2.538 178.345 175.800 0.013 0.000 1.088 78 F CA 0.538 58.470 58.000 -0.114 0.000 1.358 78 F CB -0.266 38.600 39.000 -0.223 0.000 1.040 78 F HN -0.032 nan 8.300 nan 0.000 0.505 79 R N 0.649 121.227 120.500 0.129 0.000 2.091 79 R HA -0.181 4.139 4.340 -0.034 0.000 0.238 79 R C 1.883 178.207 176.300 0.041 0.000 1.136 79 R CA 1.756 57.906 56.100 0.084 0.000 0.959 79 R CB -0.307 30.019 30.300 0.044 0.000 0.856 79 R HN 0.182 nan 8.270 nan 0.000 0.437 80 N N 0.677 119.370 118.700 -0.011 0.000 2.309 80 N HA -0.111 4.608 4.740 -0.034 0.000 0.182 80 N C 1.457 176.943 175.510 -0.041 0.000 1.018 80 N CA 0.886 53.912 53.050 -0.040 0.000 0.876 80 N CB -0.014 38.429 38.487 -0.073 0.000 0.972 80 N HN 0.312 nan 8.380 nan 0.000 0.434 81 L N 0.800 121.998 121.223 -0.042 0.000 2.599 81 L HA 0.093 4.412 4.340 -0.034 0.000 0.230 81 L C 0.123 177.038 176.870 0.075 0.000 1.141 81 L CA 0.122 54.967 54.840 0.007 0.000 0.877 81 L CB -0.063 41.960 42.059 -0.060 0.000 1.009 81 L HN -0.029 nan 8.230 nan 0.000 0.447 82 K N -1.971 118.465 120.400 0.059 0.000 3.291 82 K HA -0.212 4.088 4.320 -0.034 0.000 0.290 82 K C -0.765 175.791 176.600 -0.074 0.000 1.235 82 K CA 0.768 57.056 56.287 0.002 0.000 0.848 82 K CB -2.698 29.788 32.500 -0.023 0.000 1.295 82 K HN 0.223 nan 8.250 nan 0.000 0.497 83 Y N 1.289 121.626 120.300 0.061 0.000 2.301 83 Y HA 0.201 4.732 4.550 -0.033 0.000 0.325 83 Y C 1.287 177.200 175.900 0.022 0.000 1.203 83 Y CA -0.485 57.646 58.100 0.052 0.000 1.255 83 Y CB 0.865 39.372 38.460 0.078 0.000 1.232 83 Y HN 0.075 nan 8.280 nan 0.000 0.501 84 E N 2.739 123.020 120.200 0.134 0.000 1.932 84 E HA 0.274 4.604 4.350 -0.034 0.000 0.275 84 E C -1.362 175.277 176.600 0.064 0.000 1.159 84 E CA -0.305 56.139 56.400 0.075 0.000 0.905 84 E CB 0.247 29.974 29.700 0.046 0.000 1.059 84 E HN 0.401 nan 8.360 nan 0.000 0.400 85 V N 5.706 125.649 119.914 0.048 0.000 2.498 85 V HA 0.286 4.385 4.120 -0.034 0.000 0.279 85 V C 0.342 176.429 176.094 -0.013 0.000 1.048 85 V CA -0.235 62.063 62.300 -0.003 0.000 0.967 85 V CB 1.163 32.991 31.823 0.008 0.000 0.988 85 V HN 0.643 nan 8.190 nan 0.000 0.473 86 R N 3.581 124.058 120.500 -0.037 0.000 2.409 86 R HA 0.426 4.746 4.340 -0.034 0.000 0.313 86 R C -1.004 175.275 176.300 -0.035 0.000 0.953 86 R CA -0.686 55.401 56.100 -0.021 0.000 0.849 86 R CB 1.313 31.610 30.300 -0.005 0.000 1.171 86 R HN 0.643 nan 8.270 nan 0.000 0.458 87 N N 2.075 120.761 118.700 -0.024 0.000 2.479 87 N HA 0.228 4.947 4.740 -0.034 0.000 0.285 87 N C -0.836 174.666 175.510 -0.014 0.000 1.075 87 N CA -0.202 52.834 53.050 -0.024 0.000 0.967 87 N CB 0.919 39.396 38.487 -0.017 0.000 1.137 87 N HN 0.099 nan 8.380 nan 0.000 0.472 88 K N 1.617 122.009 120.400 -0.013 0.000 2.378 88 K HA 0.441 4.741 4.320 -0.034 0.000 0.252 88 K C -1.045 175.549 176.600 -0.009 0.000 0.931 88 K CA -0.664 55.620 56.287 -0.006 0.000 0.794 88 K CB 1.715 34.218 32.500 0.003 0.000 1.181 88 K HN 0.605 nan 8.250 nan 0.000 0.425 89 N N 1.298 119.991 118.700 -0.012 0.000 2.284 89 N HA 0.207 4.926 4.740 -0.034 0.000 0.300 89 N C -1.495 173.992 175.510 -0.037 0.000 1.047 89 N CA -0.652 52.384 53.050 -0.023 0.000 0.821 89 N CB 1.148 39.623 38.487 -0.019 0.000 1.337 89 N HN 0.407 nan 8.380 nan 0.000 0.482 90 D N 1.253 121.611 120.400 -0.070 0.000 2.803 90 D HA -0.168 4.452 4.640 -0.034 0.000 0.233 90 D C -0.870 175.386 176.300 -0.073 0.000 1.182 90 D CA 0.885 54.816 54.000 -0.115 0.000 0.726 90 D CB -0.622 40.117 40.800 -0.101 0.000 0.987 90 D HN 0.403 nan 8.370 nan 0.000 0.412 91 L N 0.474 121.664 121.223 -0.054 0.000 2.312 91 L HA 0.317 4.637 4.340 -0.034 0.000 0.281 91 L C 1.713 178.564 176.870 -0.032 0.000 1.070 91 L CA -0.706 54.121 54.840 -0.023 0.000 0.805 91 L CB 1.214 43.276 42.059 0.005 0.000 1.174 91 L HN 0.134 nan 8.230 nan 0.000 0.434 92 T N -0.912 113.626 114.554 -0.026 0.000 2.748 92 T HA 0.091 4.421 4.350 -0.034 0.000 0.304 92 T C 1.290 175.984 174.700 -0.011 0.000 1.041 92 T CA -0.464 61.607 62.100 -0.047 0.000 1.033 92 T CB 0.644 69.492 68.868 -0.033 0.000 0.995 92 T HN 0.781 nan 8.240 nan 0.000 0.536 93 R N 0.610 121.099 120.500 -0.018 0.000 2.120 93 R HA -0.093 4.226 4.340 -0.034 0.000 0.234 93 R C 1.722 178.036 176.300 0.023 0.000 1.123 93 R CA 1.455 57.559 56.100 0.006 0.000 0.975 93 R CB -0.580 29.705 30.300 -0.025 0.000 0.866 93 R HN 0.655 nan 8.270 nan 0.000 0.446 94 E N 1.419 121.627 120.200 0.014 0.000 2.110 94 E HA -0.140 4.190 4.350 -0.034 0.000 0.193 94 E C 1.811 178.428 176.600 0.028 0.000 0.988 94 E CA 1.575 57.991 56.400 0.026 0.000 0.804 94 E CB -0.039 29.673 29.700 0.020 0.000 0.745 94 E HN 0.540 nan 8.360 nan 0.000 0.458 95 E N 0.101 120.313 120.200 0.021 0.000 2.106 95 E HA -0.120 4.210 4.350 -0.034 0.000 0.192 95 E C 2.037 178.655 176.600 0.031 0.000 0.984 95 E CA 0.664 57.076 56.400 0.019 0.000 0.806 95 E CB -0.094 29.615 29.700 0.015 0.000 0.750 95 E HN 0.269 nan 8.360 nan 0.000 0.458 96 I N 0.543 121.142 120.570 0.048 0.000 2.179 96 I HA -0.262 3.888 4.170 -0.034 0.000 0.242 96 I C 2.301 178.475 176.117 0.096 0.000 1.088 96 I CA 0.870 62.217 61.300 0.079 0.000 1.357 96 I CB -0.163 37.896 38.000 0.098 0.000 1.051 96 I HN -0.000 nan 8.210 nan 0.000 0.409 97 V N 0.662 120.637 119.914 0.102 0.000 2.427 97 V HA -0.278 3.822 4.120 -0.034 0.000 0.248 97 V C 2.457 178.545 176.094 -0.010 0.000 1.051 97 V CA 2.057 64.446 62.300 0.148 0.000 1.048 97 V CB -0.604 31.330 31.823 0.185 0.000 0.666 97 V HN 0.504 nan 8.190 nan 0.000 0.456 98 E N -0.032 120.156 120.200 -0.021 0.000 2.072 98 E HA -0.229 4.101 4.350 -0.034 0.000 0.190 98 E C 2.216 178.747 176.600 -0.115 0.000 0.982 98 E CA 1.236 57.588 56.400 -0.080 0.000 0.803 98 E CB -0.096 29.586 29.700 -0.031 0.000 0.755 98 E HN 0.450 nan 8.360 nan 0.000 0.453 99 L N 0.802 121.997 121.223 -0.046 0.000 2.012 99 L HA -0.207 4.112 4.340 -0.034 0.000 0.210 99 L C 2.301 179.153 176.870 -0.029 0.000 1.073 99 L CA 1.793 56.622 54.840 -0.017 0.000 0.748 99 L CB -0.394 41.686 42.059 0.035 0.000 0.891 99 L HN 0.229 nan 8.230 nan 0.000 0.431 100 M N -0.771 118.817 119.600 -0.020 0.000 2.117 100 M HA -0.190 4.270 4.480 -0.034 0.000 0.262 100 M C 2.445 178.448 176.300 -0.494 0.000 1.065 100 M CA 1.588 56.905 55.300 0.028 0.000 1.114 100 M CB -1.274 31.485 32.600 0.265 0.000 1.361 100 M HN 0.380 nan 8.290 nan 0.000 0.408 101 R N 0.638 120.542 120.500 -0.992 0.000 2.083 101 R HA -0.191 4.129 4.340 -0.034 0.000 0.237 101 R C 1.532 177.521 176.300 -0.520 0.000 1.137 101 R CA 2.057 57.426 56.100 -1.219 0.000 0.951 101 R CB -0.152 29.605 30.300 -0.905 0.000 0.851 101 R HN 0.265 nan 8.270 nan 0.000 0.434 102 D N -0.067 120.152 120.400 -0.301 0.000 2.117 102 D HA -0.123 4.496 4.640 -0.034 0.000 0.197 102 D C 1.965 178.206 176.300 -0.100 0.000 0.987 102 D CA 1.141 55.047 54.000 -0.157 0.000 0.829 102 D CB -0.216 40.529 40.800 -0.093 0.000 0.961 102 D HN 0.092 nan 8.370 nan 0.000 0.460 103 V N 1.239 121.128 119.914 -0.042 0.000 2.407 103 V HA -0.209 3.890 4.120 -0.034 0.000 0.248 103 V C 2.489 178.640 176.094 0.095 0.000 1.055 103 V CA 1.935 64.290 62.300 0.092 0.000 1.049 103 V CB -0.609 31.371 31.823 0.262 0.000 0.662 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 S N -0.435 115.152 115.700 -0.187 0.000 2.481 104 S HA -0.127 4.323 4.470 -0.034 0.000 0.231 104 S C 1.718 176.223 174.600 -0.157 0.000 0.996 104 S CA 0.953 58.906 58.200 -0.412 0.000 0.942 104 S CB -0.320 62.301 63.200 -0.965 0.000 0.768 104 S HN 0.620 nan 8.310 nan 0.000 0.520 105 K N 0.962 121.293 120.400 -0.114 0.000 2.404 105 K HA 0.239 4.539 4.320 -0.034 0.000 0.194 105 K C 0.358 176.937 176.600 -0.036 0.000 1.023 105 K CA 0.006 56.251 56.287 -0.069 0.000 1.094 105 K CB 0.237 32.686 32.500 -0.085 0.000 0.841 105 K HN 0.559 nan 8.250 nan 0.000 0.523 106 E N 1.352 121.533 120.200 -0.031 0.000 2.408 106 E HA -0.054 4.276 4.350 -0.034 0.000 0.259 106 E C -0.475 176.051 176.600 -0.123 0.000 1.110 106 E CA -0.105 56.214 56.400 -0.134 0.000 0.929 106 E CB 0.478 29.997 29.700 -0.301 0.000 0.971 106 E HN -0.015 nan 8.360 nan 0.000 0.438 107 D N 1.034 121.343 120.400 -0.151 0.000 2.365 107 D HA 0.014 4.633 4.640 -0.034 0.000 0.237 107 D C -0.187 176.020 176.300 -0.155 0.000 1.190 107 D CA 0.022 53.973 54.000 -0.082 0.000 0.867 107 D CB 0.232 41.000 40.800 -0.053 0.000 1.050 107 D HN 0.427 nan 8.370 nan 0.000 0.491 108 H N 2.443 121.483 119.070 -0.051 0.000 2.537 108 H HA 0.106 4.642 4.556 -0.033 0.000 0.295 108 H C 1.301 176.564 175.328 -0.107 0.000 1.054 108 H CA -0.164 55.845 56.048 -0.065 0.000 1.156 108 H CB 0.531 30.250 29.762 -0.072 0.000 1.468 108 H HN 0.313 nan 8.280 nan 0.000 0.551 109 S N 0.900 116.607 115.700 0.012 0.000 2.387 109 S HA -0.129 4.321 4.470 -0.034 0.000 0.230 109 S C 1.773 176.353 174.600 -0.034 0.000 1.035 109 S CA 1.203 59.395 58.200 -0.015 0.000 1.014 109 S CB 0.029 63.244 63.200 0.024 0.000 0.836 109 S HN 0.498 nan 8.310 nan 0.000 0.466 110 K N 0.617 121.016 120.400 -0.001 0.000 2.437 110 K HA 0.171 4.471 4.320 -0.034 0.000 0.198 110 K C 0.087 176.691 176.600 0.007 0.000 1.024 110 K CA 0.108 56.435 56.287 0.067 0.000 1.148 110 K CB 0.293 32.827 32.500 0.057 0.000 0.860 110 K HN 0.226 nan 8.250 nan 0.000 0.515 111 R N -0.033 120.387 120.500 -0.133 0.000 2.532 111 R HA 0.224 4.544 4.340 -0.034 0.000 0.295 111 R C 0.625 176.710 176.300 -0.357 0.000 0.968 111 R CA -0.305 55.719 56.100 -0.127 0.000 0.916 111 R CB 1.578 31.883 30.300 0.008 0.000 1.124 111 R HN -0.097 nan 8.270 nan 0.000 0.463 112 S N 0.310 115.893 115.700 -0.195 0.000 2.414 112 S HA -0.047 4.403 4.470 -0.034 0.000 0.227 112 S C 0.616 175.118 174.600 -0.164 0.000 1.022 112 S CA 0.904 59.002 58.200 -0.171 0.000 0.958 112 S CB 0.119 63.344 63.200 0.042 0.000 0.797 112 S HN 0.792 nan 8.310 nan 0.000 0.493 113 S N -0.415 115.239 115.700 -0.077 0.000 2.672 113 S HA 0.726 5.175 4.470 -0.034 0.000 0.271 113 S C -1.620 173.034 174.600 0.090 0.000 1.171 113 S CA -0.939 57.236 58.200 -0.042 0.000 0.817 113 S CB 1.433 64.647 63.200 0.022 0.000 1.150 113 S HN 0.150 nan 8.310 nan 0.000 0.478 114 F N 0.582 120.425 119.950 -0.179 0.000 2.581 114 F HA 0.759 5.265 4.527 -0.036 0.000 0.311 114 F C -1.820 173.725 175.800 -0.424 0.000 1.113 114 F CA -0.573 57.273 58.000 -0.256 0.000 0.935 114 F CB 1.842 40.597 39.000 -0.407 0.000 1.232 114 F HN 0.617 nan 8.300 nan 0.000 0.445 115 V N 5.034 124.117 119.914 -1.384 0.000 2.656 115 V HA 0.524 4.623 4.120 -0.034 0.000 0.307 115 V C -1.075 174.044 176.094 -1.625 0.000 1.051 115 V CA -0.868 60.635 62.300 -1.329 0.000 0.893 115 V CB 1.656 32.787 31.823 -1.154 0.000 0.999 115 V HN 1.006 nan 8.190 nan 0.000 0.426 116 C N 5.715 124.219 119.300 -1.327 0.000 2.431 116 C HA 0.828 5.267 4.460 -0.034 0.000 0.321 116 C C -0.659 174.026 174.990 -0.509 0.000 1.202 116 C CA -0.199 58.290 59.018 -0.882 0.000 1.398 116 C CB 0.682 27.987 27.740 -0.725 0.000 2.047 116 C HN 0.717 nan 8.230 nan 0.000 0.465 117 V N 7.404 127.106 119.914 -0.354 0.000 2.417 117 V HA 0.505 4.604 4.120 -0.034 0.000 0.291 117 V C -0.242 175.821 176.094 -0.053 0.000 1.024 117 V CA -0.368 61.821 62.300 -0.186 0.000 0.861 117 V CB 1.516 33.209 31.823 -0.217 0.000 0.985 117 V HN 0.778 nan 8.190 nan 0.000 0.436 118 L N 6.125 127.369 121.223 0.035 0.000 2.313 118 L HA 0.610 4.930 4.340 -0.034 0.000 0.283 118 L C -0.793 176.128 176.870 0.084 0.000 1.013 118 L CA -0.416 54.472 54.840 0.079 0.000 0.816 118 L CB 1.532 43.670 42.059 0.133 0.000 1.236 118 L HN 0.436 nan 8.230 nan 0.000 0.419 119 L N 3.208 124.476 121.223 0.074 0.000 2.345 119 L HA 0.668 4.987 4.340 -0.034 0.000 0.274 119 L C -0.136 176.788 176.870 0.089 0.000 0.999 119 L CA -0.004 54.876 54.840 0.066 0.000 0.849 119 L CB 1.524 43.610 42.059 0.045 0.000 1.220 119 L HN 0.654 nan 8.230 nan 0.000 0.422 120 S N 0.211 115.956 115.700 0.075 0.000 2.683 120 S HA 0.440 4.890 4.470 -0.034 0.000 0.269 120 S C -1.097 173.463 174.600 -0.067 0.000 1.165 120 S CA -0.705 57.577 58.200 0.136 0.000 0.840 120 S CB 1.201 64.578 63.200 0.295 0.000 1.169 120 S HN 0.584 nan 8.310 nan 0.000 0.490 121 H N 0.097 119.142 119.070 -0.042 0.000 2.679 121 H HA 0.554 5.089 4.556 -0.036 0.000 0.369 121 H C 0.591 175.917 175.328 -0.004 0.000 1.178 121 H CA 0.842 56.732 56.048 -0.262 0.000 1.419 121 H CB 0.896 30.195 29.762 -0.773 0.000 1.458 121 H HN 0.835 nan 8.280 nan 0.000 0.605 122 G N 0.444 109.304 108.800 0.101 0.000 2.645 122 G HA2 0.443 4.383 3.960 -0.034 0.000 0.292 122 G HA3 0.443 4.383 3.960 -0.034 0.000 0.292 122 G C -1.241 173.747 174.900 0.147 0.000 1.415 122 G CA -0.652 44.585 45.100 0.229 0.000 0.785 122 G HN 0.536 nan 8.290 nan 0.000 0.483 123 E N -0.888 119.410 120.200 0.162 0.000 2.450 123 E HA 0.395 4.725 4.350 -0.034 0.000 0.272 123 E C -1.132 175.492 176.600 0.040 0.000 0.967 123 E CA -0.976 55.473 56.400 0.082 0.000 0.818 123 E CB 2.187 31.949 29.700 0.103 0.000 1.401 123 E HN 0.442 nan 8.360 nan 0.000 0.450 124 E N 0.055 120.252 120.200 -0.005 0.000 2.585 124 E HA 0.118 4.448 4.350 -0.034 0.000 0.252 124 E C 0.656 177.239 176.600 -0.027 0.000 0.981 124 E CA 1.674 58.050 56.400 -0.040 0.000 0.943 124 E CB -0.064 29.597 29.700 -0.064 0.000 0.923 124 E HN 0.706 nan 8.360 nan 0.000 0.486 125 G N 3.886 112.669 108.800 -0.028 0.000 2.184 125 G HA2 -0.277 3.662 3.960 -0.034 0.000 0.264 125 G HA3 -0.277 3.662 3.960 -0.034 0.000 0.264 125 G C 0.227 175.138 174.900 0.019 0.000 0.975 125 G CA 0.364 45.455 45.100 -0.014 0.000 0.642 125 G HN 0.506 nan 8.290 nan 0.000 0.536 126 I N -0.047 120.552 120.570 0.048 0.000 2.545 126 I HA 0.667 4.816 4.170 -0.034 0.000 0.292 126 I C -0.480 175.709 176.117 0.121 0.000 1.040 126 I CA -1.199 60.132 61.300 0.052 0.000 1.068 126 I CB 1.919 39.936 38.000 0.029 0.000 1.251 126 I HN 0.067 nan 8.210 nan 0.000 0.424 127 I N 5.093 125.728 120.570 0.109 0.000 2.693 127 I HA 0.467 4.616 4.170 -0.034 0.000 0.303 127 I C -1.292 174.934 176.117 0.182 0.000 1.025 127 I CA -0.254 61.161 61.300 0.193 0.000 1.086 127 I CB 1.705 39.810 38.000 0.175 0.000 1.268 127 I HN 0.253 nan 8.210 nan 0.000 0.440 128 F N 4.673 124.707 119.950 0.140 0.000 2.411 128 F HA 0.567 5.070 4.527 -0.041 0.000 0.350 128 F C 1.123 177.070 175.800 0.246 0.000 1.114 128 F CA -0.154 57.956 58.000 0.184 0.000 1.135 128 F CB 1.287 40.404 39.000 0.195 0.000 1.120 128 F HN 0.561 nan 8.300 nan 0.000 0.495 129 G N 0.922 109.844 108.800 0.204 0.000 2.651 129 G HA2 0.210 4.150 3.960 -0.034 0.000 0.260 129 G HA3 0.210 4.150 3.960 -0.034 0.000 0.260 129 G C 0.964 175.998 174.900 0.223 0.000 1.216 129 G CA -0.022 45.166 45.100 0.145 0.000 0.913 129 G HN 0.719 nan 8.290 nan 0.000 0.535 130 T N -1.517 113.023 114.554 -0.022 0.000 2.929 130 T HA -0.169 4.161 4.350 -0.034 0.000 0.271 130 T C 1.509 176.113 174.700 -0.159 0.000 1.085 130 T CA 1.466 63.475 62.100 -0.150 0.000 1.125 130 T CB -0.162 68.546 68.868 -0.266 0.000 0.874 130 T HN 0.591 nan 8.240 nan 0.000 0.494 131 N N 1.422 119.937 118.700 -0.309 0.000 2.205 131 N HA 0.379 5.099 4.740 -0.034 0.000 0.201 131 N C 0.715 176.199 175.510 -0.044 0.000 1.128 131 N CA 0.312 53.127 53.050 -0.392 0.000 0.867 131 N CB 0.638 38.835 38.487 -0.483 0.000 0.996 131 N HN 0.674 nan 8.380 nan 0.000 0.503 132 G N 0.372 109.197 108.800 0.042 0.000 2.368 132 G HA2 0.124 4.064 3.960 -0.034 0.000 0.302 132 G HA3 0.124 4.064 3.960 -0.034 0.000 0.302 132 G C -3.561 171.028 174.900 -0.519 0.000 1.329 132 G CA -0.939 44.087 45.100 -0.124 0.000 0.935 132 G HN 0.032 nan 8.290 nan 0.000 0.590 133 P HA 0.537 nan 4.420 nan 0.000 0.278 133 P C -0.727 176.356 177.300 -0.361 0.000 1.238 133 P CA -0.354 62.199 63.100 -0.912 0.000 0.794 133 P CB 2.175 33.365 31.700 -0.851 0.000 0.955 134 V N 2.280 122.056 119.914 -0.229 0.000 2.760 134 V HA 0.284 4.384 4.120 -0.034 0.000 0.309 134 V C -0.999 175.064 176.094 -0.051 0.000 1.077 134 V CA -0.819 61.424 62.300 -0.095 0.000 0.910 134 V CB 1.977 33.782 31.823 -0.031 0.000 1.008 134 V HN 0.396 nan 8.190 nan 0.000 0.424 135 D N 4.024 124.401 120.400 -0.038 0.000 2.424 135 D HA 0.089 4.709 4.640 -0.034 0.000 0.244 135 D C 0.884 177.188 176.300 0.007 0.000 1.134 135 D CA 0.080 54.067 54.000 -0.023 0.000 0.881 135 D CB 1.681 42.458 40.800 -0.038 0.000 1.191 135 D HN 0.495 nan 8.370 nan 0.000 0.445 136 L N 3.573 124.811 121.223 0.025 0.000 2.131 136 L HA -0.181 4.139 4.340 -0.034 0.000 0.210 136 L C 1.927 178.803 176.870 0.011 0.000 1.092 136 L CA 1.833 56.705 54.840 0.053 0.000 0.759 136 L CB -0.342 41.769 42.059 0.086 0.000 0.903 136 L HN 0.254 nan 8.230 nan 0.000 0.435 137 K N -0.202 120.179 120.400 -0.032 0.000 2.147 137 K HA -0.187 4.113 4.320 -0.034 0.000 0.205 137 K C 2.137 178.686 176.600 -0.085 0.000 1.049 137 K CA 1.403 57.646 56.287 -0.075 0.000 0.936 137 K CB -0.113 32.332 32.500 -0.092 0.000 0.722 137 K HN 0.258 nan 8.250 nan 0.000 0.446 138 K N -0.207 120.158 120.400 -0.058 0.000 2.148 138 K HA -0.028 4.271 4.320 -0.034 0.000 0.204 138 K C 1.856 178.448 176.600 -0.013 0.000 1.050 138 K CA 1.238 57.474 56.287 -0.086 0.000 0.942 138 K CB -0.023 32.461 32.500 -0.027 0.000 0.724 138 K HN 0.175 nan 8.250 nan 0.000 0.446 139 I N 0.380 121.028 120.570 0.129 0.000 2.277 139 I HA -0.219 3.931 4.170 -0.034 0.000 0.243 139 I C 2.368 178.721 176.117 0.394 0.000 1.094 139 I CA 1.378 62.882 61.300 0.341 0.000 1.393 139 I CB -0.327 37.843 38.000 0.284 0.000 1.078 139 I HN 0.232 nan 8.210 nan 0.000 0.417 140 T N -2.116 112.505 114.554 0.110 0.000 2.985 140 T HA -0.032 4.297 4.350 -0.034 0.000 0.266 140 T C 1.687 176.525 174.700 0.230 0.000 1.076 140 T CA 0.735 62.870 62.100 0.059 0.000 1.135 140 T CB -0.395 68.276 68.868 -0.328 0.000 0.890 140 T HN 0.136 nan 8.240 nan 0.000 0.480 141 N N 1.182 119.873 118.700 -0.017 0.000 2.205 141 N HA 0.003 4.723 4.740 -0.034 0.000 0.186 141 N C 1.149 176.586 175.510 -0.122 0.000 1.015 141 N CA 0.773 53.742 53.050 -0.135 0.000 0.862 141 N CB -0.659 37.648 38.487 -0.299 0.000 0.986 141 N HN 0.446 nan 8.380 nan 0.000 0.429 142 F N -0.634 119.312 119.950 -0.008 0.000 2.408 142 F HA -0.049 4.459 4.527 -0.032 0.000 0.300 142 F C 1.249 176.753 175.800 -0.492 0.000 1.090 142 F CA 0.658 58.482 58.000 -0.294 0.000 1.427 142 F CB -0.430 38.266 39.000 -0.508 0.000 1.070 142 F HN -0.000 nan 8.300 nan 0.000 0.549 143 F N -0.839 119.270 119.950 0.264 0.000 2.695 143 F HA 0.231 4.736 4.527 -0.037 0.000 0.303 143 F C 1.162 177.129 175.800 0.278 0.000 1.091 143 F CA -0.597 57.510 58.000 0.179 0.000 1.300 143 F CB -0.389 38.710 39.000 0.164 0.000 1.071 143 F HN -0.388 nan 8.300 nan 0.000 0.578 144 R N 0.189 120.944 120.500 0.425 0.000 2.817 144 R HA 0.042 4.362 4.340 -0.034 0.000 0.264 144 R C 1.822 178.251 176.300 0.214 0.000 1.009 144 R CA 0.543 56.866 56.100 0.372 0.000 1.133 144 R CB 0.043 30.433 30.300 0.149 0.000 1.013 144 R HN 0.328 nan 8.270 nan 0.000 0.453 145 G N 1.307 110.230 108.800 0.205 0.000 2.450 145 G HA2 -0.298 3.642 3.960 -0.034 0.000 0.220 145 G HA3 -0.298 3.642 3.960 -0.034 0.000 0.220 145 G C 0.799 175.732 174.900 0.054 0.000 1.130 145 G CA 1.141 46.304 45.100 0.106 0.000 0.760 145 G HN 0.826 nan 8.290 nan 0.000 0.557 146 D N -0.227 120.203 120.400 0.049 0.000 2.348 146 D HA 0.015 4.634 4.640 -0.034 0.000 0.211 146 D C 2.163 178.467 176.300 0.008 0.000 0.998 146 D CA 0.194 54.205 54.000 0.018 0.000 0.873 146 D CB -0.257 40.548 40.800 0.009 0.000 0.925 146 D HN 0.345 nan 8.370 nan 0.000 0.524 147 R N -0.878 119.629 120.500 0.011 0.000 2.279 147 R HA 0.229 4.548 4.340 -0.034 0.000 0.195 147 R C 0.135 176.412 176.300 -0.039 0.000 0.905 147 R CA 0.090 56.184 56.100 -0.011 0.000 1.044 147 R CB 0.674 30.965 30.300 -0.015 0.000 1.056 147 R HN 0.108 nan 8.270 nan 0.000 0.535 148 C N 2.141 121.415 119.300 -0.043 0.000 2.647 148 C HA 0.387 4.827 4.460 -0.034 0.000 0.273 148 C C 1.275 176.235 174.990 -0.050 0.000 1.088 148 C CA -0.822 58.145 59.018 -0.085 0.000 1.529 148 C CB 0.144 27.776 27.740 -0.180 0.000 1.810 148 C HN 0.330 nan 8.230 nan 0.000 0.422 149 R N 1.840 122.324 120.500 -0.026 0.000 2.148 149 R HA -0.054 4.266 4.340 -0.034 0.000 0.227 149 R C 2.139 178.429 176.300 -0.016 0.000 1.103 149 R CA 1.558 57.649 56.100 -0.014 0.000 0.983 149 R CB -0.451 29.846 30.300 -0.004 0.000 0.874 149 R HN 0.851 nan 8.270 nan 0.000 0.451 150 S N -0.311 115.383 115.700 -0.010 0.000 2.603 150 S HA 0.090 4.539 4.470 -0.034 0.000 0.220 150 S C 1.656 176.221 174.600 -0.058 0.000 0.967 150 S CA 0.261 58.460 58.200 -0.001 0.000 0.920 150 S CB -0.048 63.189 63.200 0.061 0.000 0.773 150 S HN 0.202 nan 8.310 nan 0.000 0.529 151 L N 1.091 122.249 121.223 -0.109 0.000 2.766 151 L HA 0.227 4.547 4.340 -0.034 0.000 0.242 151 L C 0.127 176.931 176.870 -0.111 0.000 1.136 151 L CA -0.158 54.582 54.840 -0.166 0.000 0.933 151 L CB 0.101 42.001 42.059 -0.266 0.000 1.241 151 L HN 0.155 nan 8.230 nan 0.000 0.522 152 T N 0.582 115.103 114.554 -0.055 0.000 2.908 152 T HA 0.227 4.557 4.350 -0.034 0.000 0.301 152 T C 1.246 175.946 174.700 0.001 0.000 1.019 152 T CA 1.101 63.192 62.100 -0.014 0.000 1.152 152 T CB 0.846 69.717 68.868 0.006 0.000 0.966 152 T HN 0.568 nan 8.240 nan 0.000 0.540 153 G N 2.778 111.598 108.800 0.033 0.000 2.179 153 G HA2 -0.246 3.694 3.960 -0.034 0.000 0.260 153 G HA3 -0.246 3.694 3.960 -0.034 0.000 0.260 153 G C 0.024 174.975 174.900 0.085 0.000 0.977 153 G CA 0.229 45.383 45.100 0.091 0.000 0.641 153 G HN 0.672 nan 8.290 nan 0.000 0.533 154 K N 1.107 121.464 120.400 -0.071 0.000 2.203 154 K HA 0.559 4.859 4.320 -0.034 0.000 0.251 154 K C -2.663 173.689 176.600 -0.413 0.000 0.944 154 K CA -2.236 53.909 56.287 -0.237 0.000 0.829 154 K CB 2.456 34.819 32.500 -0.228 0.000 1.125 154 K HN -0.029 nan 8.250 nan 0.000 0.430 155 P HA 0.077 nan 4.420 nan 0.000 0.271 155 P C -1.332 175.744 177.300 -0.374 0.000 1.220 155 P CA -0.180 62.541 63.100 -0.632 0.000 0.768 155 P CB 0.498 31.715 31.700 -0.804 0.000 0.848 156 K N 3.473 123.656 120.400 -0.361 0.000 2.483 156 K HA 0.472 4.772 4.320 -0.034 0.000 0.256 156 K C -0.517 175.907 176.600 -0.292 0.000 0.961 156 K CA -0.479 55.591 56.287 -0.362 0.000 0.873 156 K CB 1.203 33.329 32.500 -0.622 0.000 1.107 156 K HN 0.406 nan 8.250 nan 0.000 0.432 157 L N 3.897 124.868 121.223 -0.420 0.000 2.296 157 L HA 0.536 4.856 4.340 -0.034 0.000 0.286 157 L C -0.807 175.679 176.870 -0.641 0.000 1.023 157 L CA -0.844 53.808 54.840 -0.314 0.000 0.812 157 L CB 0.575 42.511 42.059 -0.205 0.000 1.223 157 L HN 0.427 nan 8.230 nan 0.000 0.421 158 F N 3.748 123.525 119.950 -0.287 0.000 2.427 158 F HA 0.509 5.019 4.527 -0.028 0.000 0.348 158 F C 0.163 175.869 175.800 -0.156 0.000 1.125 158 F CA -0.385 57.458 58.000 -0.262 0.000 0.989 158 F CB 1.508 40.318 39.000 -0.318 0.000 1.165 158 F HN 0.241 nan 8.300 nan 0.000 0.442 159 I N 5.376 125.940 120.570 -0.010 0.000 2.339 159 I HA 0.414 4.564 4.170 -0.034 0.000 0.290 159 I C -0.637 175.557 176.117 0.127 0.000 0.994 159 I CA -0.462 60.901 61.300 0.104 0.000 1.191 159 I CB 1.319 39.362 38.000 0.072 0.000 1.343 159 I HN 0.426 nan 8.210 nan 0.000 0.458 160 I N 6.156 126.811 120.570 0.142 0.000 2.448 160 I HA 0.201 4.350 4.170 -0.034 0.000 0.281 160 I C -0.458 175.742 176.117 0.139 0.000 1.027 160 I CA -0.622 60.748 61.300 0.117 0.000 1.111 160 I CB 1.636 39.667 38.000 0.053 0.000 1.236 160 I HN 0.460 nan 8.210 nan 0.000 0.452 161 Q N 6.381 126.280 119.800 0.165 0.000 2.430 161 Q HA 0.815 5.135 4.340 -0.034 0.000 0.245 161 Q C -1.140 174.886 176.000 0.044 0.000 1.021 161 Q CA -0.319 55.563 55.803 0.133 0.000 0.867 161 Q CB 1.263 30.107 28.738 0.177 0.000 1.210 161 Q HN 0.770 nan 8.270 nan 0.000 0.487 162 A N 2.365 125.185 122.820 0.000 0.000 2.583 162 A HA 0.504 4.803 4.320 -0.034 0.000 0.292 162 A C -0.890 176.657 177.584 -0.061 0.000 1.045 162 A CA -0.769 51.248 52.037 -0.033 0.000 0.672 162 A CB 0.394 19.431 19.000 0.060 0.000 1.283 162 A HN 0.675 nan 8.150 nan 0.000 0.419 163 C N 0.182 119.414 119.300 -0.113 0.000 2.649 163 C HA 0.509 4.949 4.460 -0.034 0.000 0.377 163 C C 1.532 176.505 174.990 -0.028 0.000 1.321 163 C CA -0.068 58.881 59.018 -0.115 0.000 2.368 163 C CB 0.102 27.753 27.740 -0.149 0.000 2.597 163 C HN 0.809 nan 8.230 nan 0.000 0.678 164 R N 0.776 121.262 120.500 -0.022 0.000 2.659 164 R HA 0.429 4.748 4.340 -0.034 0.000 0.418 164 R C 0.390 176.671 176.300 -0.032 0.000 1.076 164 R CA 0.334 56.418 56.100 -0.027 0.000 1.093 164 R CB 0.520 30.779 30.300 -0.068 0.000 1.400 164 R HN 1.038 nan 8.270 nan 0.000 0.583 165 G N -0.217 108.566 108.800 -0.028 0.000 2.340 165 G HA2 -0.163 3.777 3.960 -0.034 0.000 0.282 165 G HA3 -0.163 3.777 3.960 -0.034 0.000 0.282 165 G C 0.108 174.978 174.900 -0.049 0.000 1.312 165 G CA -0.135 44.932 45.100 -0.056 0.000 0.942 165 G HN 0.002 nan 8.290 nan 0.000 0.495 166 T N -1.846 112.644 114.554 -0.107 0.000 3.084 166 T HA 0.397 4.727 4.350 -0.034 0.000 0.270 166 T C 0.196 174.760 174.700 -0.225 0.000 1.008 166 T CA 0.247 62.287 62.100 -0.100 0.000 0.900 166 T CB 0.514 69.320 68.868 -0.104 0.000 1.084 166 T HN 0.432 nan 8.240 nan 0.000 0.538 167 E N 1.643 121.619 120.200 -0.372 0.000 2.398 167 E HA 0.393 4.723 4.350 -0.034 0.000 0.263 167 E C -0.386 175.991 176.600 -0.371 0.000 1.046 167 E CA -0.142 55.922 56.400 -0.561 0.000 0.908 167 E CB 1.151 30.155 29.700 -1.160 0.000 0.963 167 E HN 0.486 nan 8.360 nan 0.000 0.431 168 L N 1.813 122.927 121.223 -0.182 0.000 2.346 168 L HA 0.257 4.576 4.340 -0.034 0.000 0.276 168 L C 0.265 177.309 176.870 0.291 0.000 1.006 168 L CA -0.835 54.052 54.840 0.079 0.000 0.817 168 L CB 1.580 43.582 42.059 -0.095 0.000 1.272 168 L HN 0.292 nan 8.230 nan 0.000 0.421 169 D N 1.696 122.348 120.400 0.419 0.000 2.380 169 D HA 0.092 4.711 4.640 -0.034 0.000 0.230 169 D C 0.969 177.373 176.300 0.172 0.000 1.154 169 D CA -0.455 53.724 54.000 0.298 0.000 0.859 169 D CB 1.409 42.290 40.800 0.135 0.000 1.045 169 D HN 0.736 nan 8.370 nan 0.000 0.495 170 C N 2.740 122.112 119.300 0.119 0.000 2.437 170 C HA 0.394 4.833 4.460 -0.034 0.000 0.283 170 C C 1.372 176.391 174.990 0.047 0.000 1.424 170 C CA 0.235 59.292 59.018 0.066 0.000 1.782 170 C CB -1.418 26.349 27.740 0.045 0.000 1.833 170 C HN 0.757 nan 8.230 nan 0.000 0.532 171 G N 0.501 109.332 108.800 0.051 0.000 2.855 171 G HA2 0.020 3.960 3.960 -0.034 0.000 0.352 171 G HA3 0.020 3.960 3.960 -0.034 0.000 0.352 171 G C -1.133 173.780 174.900 0.022 0.000 1.415 171 G CA 0.094 45.214 45.100 0.033 0.000 0.871 171 G HN 1.378 nan 8.290 nan 0.000 0.543 172 I N -0.498 120.081 120.570 0.015 0.000 2.656 172 I HA 0.650 4.800 4.170 -0.034 0.000 0.292 172 I C -0.265 175.857 176.117 0.007 0.000 1.144 172 I CA -1.053 60.254 61.300 0.011 0.000 1.038 172 I CB 2.022 40.028 38.000 0.010 0.000 1.244 172 I HN 0.713 nan 8.210 nan 0.000 0.420 173 E N 3.790 123.995 120.200 0.007 0.000 2.392 173 E HA 0.401 4.730 4.350 -0.034 0.000 0.264 173 E C -0.113 176.488 176.600 0.003 0.000 1.024 173 E CA 0.108 56.511 56.400 0.004 0.000 0.903 173 E CB 0.559 30.262 29.700 0.006 0.000 0.963 173 E HN 0.680 nan 8.360 nan 0.000 0.432 180 D N 1.036 121.437 120.400 0.001 0.000 2.473 180 D HA 0.224 4.843 4.640 -0.034 0.000 0.253 180 D C -1.490 174.810 176.300 -0.001 0.000 1.233 180 D CA -0.349 53.649 54.000 -0.003 0.000 0.908 180 D CB 1.029 41.827 40.800 -0.004 0.000 1.170 180 D HN -0.249 nan 8.370 nan 0.000 0.558 181 D N 4.371 124.768 120.400 -0.005 0.000 2.422 181 D HA 0.129 4.749 4.640 -0.034 0.000 0.227 181 D C -0.102 176.195 176.300 -0.005 0.000 1.190 181 D CA -0.224 53.776 54.000 0.000 0.000 0.905 181 D CB 0.580 41.380 40.800 -0.001 0.000 1.034 181 D HN 0.327 nan 8.370 nan 0.000 0.507 182 M N 2.177 121.784 119.600 0.012 0.000 2.692 182 M HA 0.274 4.734 4.480 -0.034 0.000 0.372 182 M C 0.123 176.473 176.300 0.082 0.000 1.192 182 M CA -0.726 54.590 55.300 0.026 0.000 0.928 182 M CB 0.001 32.620 32.600 0.032 0.000 1.366 182 M HN 0.276 nan 8.290 nan 0.000 0.517 183 A N 1.376 124.230 122.820 0.058 0.000 2.476 183 A HA 0.289 4.589 4.320 -0.034 0.000 0.275 183 A C 1.138 178.769 177.584 0.079 0.000 1.133 183 A CA -0.100 51.973 52.037 0.060 0.000 0.797 183 A CB -0.874 18.149 19.000 0.039 0.000 1.081 183 A HN 0.969 nan 8.150 nan 0.000 0.510 184 C N 4.034 123.388 119.300 0.090 0.000 1.825 184 C HA -0.202 4.237 4.460 -0.034 0.000 0.181 184 C C 0.948 176.012 174.990 0.123 0.000 1.083 184 C CA 0.858 59.930 59.018 0.091 0.000 3.158 184 C CB -3.036 24.737 27.740 0.056 0.000 1.852 184 C HN 1.389 nan 8.230 nan 0.000 0.204 185 H N 1.779 120.861 119.070 0.020 0.000 1.452 185 H HA -0.232 4.304 4.556 -0.034 0.000 0.090 185 H C 0.672 176.015 175.328 0.026 0.000 0.620 185 H CA 2.244 58.304 56.048 0.021 0.000 1.901 185 H CB -0.817 28.956 29.762 0.018 0.000 2.257 185 H HN 0.925 nan 8.280 nan 0.000 0.961 186 K N 0.869 121.177 120.400 -0.153 0.000 2.444 186 K HA 0.602 4.902 4.320 -0.034 0.000 0.252 186 K C -0.506 176.072 176.600 -0.036 0.000 0.993 186 K CA -0.157 56.024 56.287 -0.178 0.000 0.847 186 K CB 2.614 34.974 32.500 -0.233 0.000 1.340 186 K HN 0.421 nan 8.250 nan 0.000 0.446 187 I N -1.785 118.774 120.570 -0.017 0.000 2.846 187 I HA 0.556 4.706 4.170 -0.034 0.000 0.307 187 I C -2.544 173.594 176.117 0.034 0.000 1.053 187 I CA -2.676 58.640 61.300 0.027 0.000 1.050 187 I CB 1.358 39.388 38.000 0.051 0.000 1.239 187 I HN 0.291 nan 8.210 nan 0.000 0.439 188 P HA 0.058 nan 4.420 nan 0.000 0.269 188 P C 0.968 178.319 177.300 0.084 0.000 1.209 188 P CA -0.528 62.608 63.100 0.059 0.000 0.776 188 P CB 0.938 32.680 31.700 0.069 0.000 0.876 189 V N -1.330 118.626 119.914 0.071 0.000 2.759 189 V HA -0.116 3.984 4.120 -0.034 0.000 0.256 189 V C 0.891 177.088 176.094 0.171 0.000 1.080 189 V CA 1.689 64.050 62.300 0.101 0.000 1.101 189 V CB -0.796 31.062 31.823 0.058 0.000 0.698 189 V HN 0.296 nan 8.190 nan 0.000 0.477 190 D N 1.122 121.592 120.400 0.116 0.000 2.339 190 D HA 0.371 4.991 4.640 -0.034 0.000 0.217 190 D C 1.120 177.597 176.300 0.295 0.000 1.050 190 D CA 0.809 54.868 54.000 0.098 0.000 0.856 190 D CB 0.299 41.082 40.800 -0.029 0.000 0.922 190 D HN 0.685 nan 8.370 nan 0.000 0.518 191 A N 0.758 123.741 122.820 0.271 0.000 2.425 191 A HA 0.203 4.502 4.320 -0.034 0.000 0.242 191 A C 0.561 178.358 177.584 0.355 0.000 1.077 191 A CA 0.059 52.259 52.037 0.272 0.000 0.781 191 A CB 0.281 19.389 19.000 0.180 0.000 1.020 191 A HN 0.245 nan 8.150 nan 0.000 0.494 192 D N -1.434 119.147 120.400 0.302 0.000 3.051 192 D HA -0.148 4.471 4.640 -0.034 0.000 0.218 192 D C -0.764 175.568 176.300 0.055 0.000 1.129 192 D CA 1.266 55.382 54.000 0.193 0.000 0.868 192 D CB -1.830 39.027 40.800 0.095 0.000 1.100 192 D HN 0.430 nan 8.370 nan 0.000 0.429 193 F N 0.131 120.155 119.950 0.123 0.000 2.450 193 F HA 0.629 5.139 4.527 -0.028 0.000 0.332 193 F C 0.521 176.383 175.800 0.102 0.000 1.093 193 F CA -0.999 57.055 58.000 0.091 0.000 1.003 193 F CB 1.696 40.758 39.000 0.102 0.000 1.151 193 F HN -0.119 nan 8.300 nan 0.000 0.474 194 L N 3.507 124.850 121.223 0.199 0.000 2.410 194 L HA 0.555 4.875 4.340 -0.034 0.000 0.270 194 L C -1.884 175.018 176.870 0.053 0.000 0.983 194 L CA -0.448 54.512 54.840 0.199 0.000 0.822 194 L CB 1.187 43.378 42.059 0.221 0.000 1.285 194 L HN 0.462 nan 8.230 nan 0.000 0.409 195 Y N 3.728 124.133 120.300 0.175 0.000 2.335 195 Y HA 0.691 5.226 4.550 -0.024 0.000 0.338 195 Y C 0.280 176.170 175.900 -0.016 0.000 0.977 195 Y CA -0.709 57.392 58.100 0.001 0.000 1.114 195 Y CB 2.116 40.442 38.460 -0.223 0.000 1.182 195 Y HN 0.641 nan 8.280 nan 0.000 0.463 196 A N 4.442 127.326 122.820 0.107 0.000 2.540 196 A HA 0.527 4.826 4.320 -0.034 0.000 0.340 196 A C -1.464 176.166 177.584 0.076 0.000 1.424 196 A CA -0.505 51.653 52.037 0.201 0.000 0.940 196 A CB -0.636 18.584 19.000 0.366 0.000 1.149 196 A HN 0.707 nan 8.150 nan 0.000 0.505 197 Y N 1.247 121.554 120.300 0.011 0.000 2.299 197 Y HA 0.200 4.733 4.550 -0.028 0.000 0.326 197 Y C 1.915 177.383 175.900 -0.720 0.000 1.164 197 Y CA 0.626 58.606 58.100 -0.200 0.000 1.234 197 Y CB 1.442 39.839 38.460 -0.105 0.000 1.219 197 Y HN 0.781 nan 8.280 nan 0.000 0.497 198 S N -0.120 115.117 115.700 -0.771 0.000 2.442 198 S HA -0.048 4.401 4.470 -0.034 0.000 0.236 198 S C 0.701 175.010 174.600 -0.484 0.000 1.007 198 S CA 1.133 58.600 58.200 -1.220 0.000 0.965 198 S CB -0.115 62.774 63.200 -0.519 0.000 0.773 198 S HN 0.709 nan 8.310 nan 0.000 0.504 199 T N -0.233 114.188 114.554 -0.222 0.000 2.792 199 T HA 0.619 4.949 4.350 -0.034 0.000 0.303 199 T C -0.984 173.671 174.700 -0.075 0.000 1.310 199 T CA -0.214 61.832 62.100 -0.090 0.000 1.007 199 T CB 1.316 70.172 68.868 -0.020 0.000 1.335 199 T HN 0.500 nan 8.240 nan 0.000 0.504 200 A N 2.638 125.419 122.820 -0.065 0.000 2.406 200 A HA 0.630 4.929 4.320 -0.034 0.000 0.243 200 A C -2.467 175.112 177.584 -0.007 0.000 1.082 200 A CA -0.973 51.015 52.037 -0.082 0.000 0.786 200 A CB -0.619 18.260 19.000 -0.202 0.000 1.029 200 A HN 0.609 nan 8.150 nan 0.000 0.495 201 P HA 0.238 nan 4.420 nan 0.000 0.265 201 P C 0.962 178.329 177.300 0.112 0.000 1.193 201 P CA 1.889 64.956 63.100 -0.055 0.000 0.765 201 P CB 0.551 32.199 31.700 -0.087 0.000 0.823 202 G N 0.758 109.574 108.800 0.027 0.000 2.179 202 G HA2 -0.266 3.673 3.960 -0.034 0.000 0.260 202 G HA3 -0.266 3.673 3.960 -0.034 0.000 0.260 202 G C -0.252 174.561 174.900 -0.145 0.000 0.977 202 G CA -0.201 44.873 45.100 -0.043 0.000 0.641 202 G HN 0.438 nan 8.290 nan 0.000 0.533 203 Y N -1.054 119.225 120.300 -0.036 0.000 2.496 203 Y HA 0.674 5.205 4.550 -0.032 0.000 0.331 203 Y C 0.640 176.557 175.900 0.029 0.000 1.140 203 Y CA -1.473 56.632 58.100 0.008 0.000 1.166 203 Y CB 0.713 39.188 38.460 0.025 0.000 1.249 203 Y HN 0.166 nan 8.280 nan 0.000 0.479 204 Y N 0.669 120.968 120.300 -0.002 0.000 2.385 204 Y HA 0.270 4.797 4.550 -0.039 0.000 0.346 204 Y C 0.206 176.032 175.900 -0.124 0.000 1.270 204 Y CA 0.282 58.300 58.100 -0.137 0.000 1.472 204 Y CB 0.742 39.050 38.460 -0.254 0.000 1.354 204 Y HN 0.442 nan 8.280 nan 0.000 0.611 205 S N 3.691 119.069 115.700 -0.537 0.000 2.647 205 S HA 0.373 4.823 4.470 -0.034 0.000 0.300 205 S C -1.677 172.497 174.600 -0.711 0.000 1.129 205 S CA -0.633 57.319 58.200 -0.413 0.000 1.029 205 S CB 0.119 63.154 63.200 -0.276 0.000 1.007 205 S HN 0.585 nan 8.310 nan 0.000 0.484 206 W N 3.612 124.516 121.300 -0.659 0.000 2.316 206 W HA 0.628 5.270 4.660 -0.030 0.000 0.321 206 W C 0.753 176.844 176.519 -0.712 0.000 1.203 206 W CA -0.445 56.361 57.345 -0.898 0.000 1.214 206 W CB 0.697 28.965 29.460 -1.988 0.000 1.169 206 W HN 0.583 nan 8.180 nan 0.000 0.561 207 R N 3.067 123.456 120.500 -0.184 0.000 2.604 207 R HA 0.273 4.592 4.340 -0.034 0.000 0.281 207 R C -1.270 175.114 176.300 0.141 0.000 1.020 207 R CA -0.717 55.369 56.100 -0.023 0.000 0.899 207 R CB 1.374 31.622 30.300 -0.087 0.000 1.205 207 R HN 0.578 nan 8.270 nan 0.000 0.450 208 N N 1.551 120.390 118.700 0.232 0.000 2.372 208 N HA 0.058 4.778 4.740 -0.034 0.000 0.291 208 N C 0.243 175.855 175.510 0.171 0.000 1.024 208 N CA -0.211 53.001 53.050 0.270 0.000 0.873 208 N CB 1.962 40.682 38.487 0.388 0.000 1.206 208 N HN 0.745 nan 8.380 nan 0.000 0.486 209 S N 3.212 118.997 115.700 0.143 0.000 2.442 209 S HA -0.169 4.280 4.470 -0.034 0.000 0.236 209 S C 1.459 176.116 174.600 0.095 0.000 1.007 209 S CA 1.016 59.276 58.200 0.101 0.000 0.965 209 S CB 0.033 63.284 63.200 0.086 0.000 0.773 209 S HN 0.799 nan 8.310 nan 0.000 0.504 210 K N 0.609 121.075 120.400 0.110 0.000 2.350 210 K HA 0.151 4.451 4.320 -0.034 0.000 0.196 210 K C 0.517 177.176 176.600 0.099 0.000 1.084 210 K CA 0.686 57.029 56.287 0.093 0.000 0.967 210 K CB 0.394 32.945 32.500 0.084 0.000 0.950 210 K HN 0.064 nan 8.250 nan 0.000 0.512 211 D N 0.365 120.845 120.400 0.133 0.000 2.433 211 D HA 0.206 4.825 4.640 -0.034 0.000 0.211 211 D C 0.523 176.914 176.300 0.152 0.000 1.114 211 D CA 0.886 54.969 54.000 0.138 0.000 0.837 211 D CB 1.241 42.145 40.800 0.174 0.000 0.984 211 D HN 0.454 nan 8.370 nan 0.000 0.505 212 G N 1.039 109.930 108.800 0.152 0.000 2.660 212 G HA2 -0.170 3.770 3.960 -0.034 0.000 0.215 212 G HA3 -0.170 3.770 3.960 -0.034 0.000 0.215 212 G C -0.044 174.969 174.900 0.188 0.000 1.345 212 G CA -0.244 44.938 45.100 0.136 0.000 0.877 212 G HN 0.368 nan 8.290 nan 0.000 0.549 213 S N -0.493 115.296 115.700 0.150 0.000 2.584 213 S HA 0.463 4.912 4.470 -0.034 0.000 0.273 213 S C 1.149 175.894 174.600 0.241 0.000 1.311 213 S CA 0.521 58.820 58.200 0.165 0.000 1.034 213 S CB 1.046 64.305 63.200 0.098 0.000 0.939 213 S HN 0.886 nan 8.310 nan 0.000 0.513 214 W N 1.344 122.582 121.300 -0.103 0.000 2.304 214 W HA -0.132 4.510 4.660 -0.030 0.000 0.315 214 W C 1.991 178.318 176.519 -0.319 0.000 1.233 214 W CA 0.478 57.482 57.345 -0.568 0.000 1.261 214 W CB -1.554 27.400 29.460 -0.845 0.000 1.150 214 W HN 0.887 nan 8.180 nan 0.000 0.494 215 F N 0.603 120.566 119.950 0.022 0.000 2.113 215 F HA -0.153 4.357 4.527 -0.028 0.000 0.297 215 F C 2.121 177.956 175.800 0.058 0.000 1.103 215 F CA 1.447 59.467 58.000 0.033 0.000 1.248 215 F CB -0.763 38.269 39.000 0.054 0.000 0.999 215 F HN -0.326 nan 8.300 nan 0.000 0.475 216 I N 0.569 121.111 120.570 -0.047 0.000 2.252 216 I HA -0.270 3.880 4.170 -0.034 0.000 0.245 216 I C 2.345 178.403 176.117 -0.097 0.000 1.102 216 I CA 1.293 62.490 61.300 -0.170 0.000 1.385 216 I CB -1.542 36.454 38.000 -0.006 0.000 1.064 216 I HN 0.342 nan 8.210 nan 0.000 0.414 217 Q N 0.259 120.069 119.800 0.017 0.000 2.096 217 Q HA -0.187 4.132 4.340 -0.034 0.000 0.204 217 Q C 2.435 178.466 176.000 0.052 0.000 0.982 217 Q CA 2.090 57.935 55.803 0.070 0.000 0.850 217 Q CB -0.062 28.788 28.738 0.186 0.000 0.901 217 Q HN 0.431 nan 8.270 nan 0.000 0.422 218 S N 0.754 116.479 115.700 0.041 0.000 2.387 218 S HA -0.103 4.347 4.470 -0.034 0.000 0.226 218 S C 1.801 176.383 174.600 -0.031 0.000 1.026 218 S CA 0.650 58.891 58.200 0.068 0.000 0.972 218 S CB -0.179 63.097 63.200 0.127 0.000 0.814 218 S HN 0.251 nan 8.310 nan 0.000 0.477 219 L N 1.545 122.648 121.223 -0.200 0.000 2.017 219 L HA -0.084 4.235 4.340 -0.034 0.000 0.208 219 L C 2.205 179.004 176.870 -0.117 0.000 1.073 219 L CA 1.761 56.464 54.840 -0.228 0.000 0.745 219 L CB -0.949 40.796 42.059 -0.523 0.000 0.894 219 L HN 0.309 nan 8.230 nan 0.000 0.432 220 C N -0.346 118.885 119.300 -0.115 0.000 2.440 220 C HA -0.039 4.400 4.460 -0.034 0.000 0.278 220 C C 3.007 177.951 174.990 -0.077 0.000 1.295 220 C CA 0.548 59.503 59.018 -0.104 0.000 1.738 220 C CB -1.629 26.068 27.740 -0.072 0.000 1.987 220 C HN 0.733 nan 8.230 nan 0.000 0.492 221 A N 0.349 123.149 122.820 -0.032 0.000 1.902 221 A HA -0.141 4.158 4.320 -0.034 0.000 0.217 221 A C 2.169 179.750 177.584 -0.005 0.000 1.181 221 A CA 1.682 53.709 52.037 -0.016 0.000 0.623 221 A CB -0.426 18.586 19.000 0.021 0.000 0.818 221 A HN 0.493 nan 8.150 nan 0.000 0.443 222 M N -0.633 118.999 119.600 0.053 0.000 2.254 222 M HA 0.043 4.502 4.480 -0.034 0.000 0.265 222 M C 2.090 178.478 176.300 0.146 0.000 1.066 222 M CA 1.023 56.425 55.300 0.169 0.000 1.123 222 M CB -1.248 31.485 32.600 0.222 0.000 1.388 222 M HN 0.369 nan 8.290 nan 0.000 0.425 223 L N -0.030 121.207 121.223 0.025 0.000 2.072 223 L HA -0.190 4.130 4.340 -0.034 0.000 0.205 223 L C 2.646 179.462 176.870 -0.089 0.000 1.079 223 L CA 1.154 55.963 54.840 -0.053 0.000 0.752 223 L CB -0.583 41.315 42.059 -0.269 0.000 0.906 223 L HN 0.293 nan 8.230 nan 0.000 0.436 224 K N 0.103 120.434 120.400 -0.116 0.000 2.063 224 K HA -0.290 4.009 4.320 -0.034 0.000 0.208 224 K C 2.180 178.700 176.600 -0.134 0.000 1.048 224 K CA 1.889 58.102 56.287 -0.124 0.000 0.928 224 K CB -0.035 32.398 32.500 -0.111 0.000 0.713 224 K HN 0.254 nan 8.250 nan 0.000 0.442 225 Q N -1.317 118.375 119.800 -0.181 0.000 2.187 225 Q HA -0.115 4.205 4.340 -0.034 0.000 0.199 225 Q C 0.598 176.334 176.000 -0.440 0.000 0.957 225 Q CA 1.198 56.763 55.803 -0.398 0.000 0.857 225 Q CB 0.268 28.617 28.738 -0.649 0.000 0.929 225 Q HN 0.414 nan 8.270 nan 0.000 0.453 226 Y N -2.071 118.251 120.300 0.037 0.000 2.527 226 Y HA 0.434 4.963 4.550 -0.034 0.000 0.247 226 Y C 1.527 177.515 175.900 0.147 0.000 1.138 226 Y CA 0.007 58.158 58.100 0.085 0.000 1.228 226 Y CB 0.281 38.809 38.460 0.115 0.000 1.252 226 Y HN 0.159 nan 8.280 nan 0.000 0.531 227 A N 0.529 123.494 122.820 0.241 0.000 2.070 227 A HA -0.188 4.111 4.320 -0.034 0.000 0.220 227 A C 1.606 179.413 177.584 0.371 0.000 1.159 227 A CA 2.065 54.292 52.037 0.317 0.000 0.656 227 A CB -0.512 18.549 19.000 0.100 0.000 0.800 227 A HN 0.451 nan 8.150 nan 0.000 0.453 228 D N -1.699 118.787 120.400 0.143 0.000 2.328 228 D HA 0.070 4.690 4.640 -0.034 0.000 0.221 228 D C 0.998 177.065 176.300 -0.388 0.000 1.072 228 D CA 0.494 54.424 54.000 -0.117 0.000 0.850 228 D CB 0.083 40.800 40.800 -0.140 0.000 0.922 228 D HN 0.486 nan 8.370 nan 0.000 0.516 229 K N -0.873 119.540 120.400 0.021 0.000 2.620 229 K HA 0.287 4.587 4.320 -0.034 0.000 0.208 229 K C 0.151 176.955 176.600 0.341 0.000 1.582 229 K CA -0.059 56.281 56.287 0.088 0.000 1.083 229 K CB 1.478 34.080 32.500 0.169 0.000 1.420 229 K HN 0.006 nan 8.250 nan 0.000 0.582 230 L N 1.448 122.945 121.223 0.456 0.000 2.354 230 L HA 0.349 4.668 4.340 -0.034 0.000 0.269 230 L C -0.062 177.049 176.870 0.401 0.000 1.005 230 L CA -0.935 54.149 54.840 0.407 0.000 0.819 230 L CB 2.052 44.262 42.059 0.252 0.000 1.311 230 L HN 0.046 nan 8.230 nan 0.000 0.423 231 E N 0.773 121.087 120.200 0.190 0.000 2.404 231 E HA -0.071 4.259 4.350 -0.034 0.000 0.261 231 E C 0.346 176.898 176.600 -0.081 0.000 1.074 231 E CA 0.065 56.259 56.400 -0.344 0.000 0.917 231 E CB 0.820 30.154 29.700 -0.610 0.000 0.965 231 E HN 0.441 nan 8.360 nan 0.000 0.433 232 F N 4.028 123.799 119.950 -0.298 0.000 2.134 232 F HA -0.222 4.285 4.527 -0.034 0.000 0.299 232 F C 1.932 177.730 175.800 -0.004 0.000 1.097 232 F CA 1.395 59.355 58.000 -0.067 0.000 1.264 232 F CB -0.071 38.853 39.000 -0.128 0.000 1.001 232 F HN 0.450 nan 8.300 nan 0.000 0.479 233 M N -0.603 118.899 119.600 -0.164 0.000 2.213 233 M HA -0.214 4.246 4.480 -0.034 0.000 0.263 233 M C 2.206 178.513 176.300 0.013 0.000 1.062 233 M CA 1.634 56.832 55.300 -0.169 0.000 1.105 233 M CB -1.851 30.681 32.600 -0.112 0.000 1.385 233 M HN 0.365 nan 8.290 nan 0.000 0.417 234 H N -0.532 118.508 119.070 -0.050 0.000 2.395 234 H HA 0.035 4.570 4.556 -0.035 0.000 0.299 234 H C 2.226 177.525 175.328 -0.048 0.000 1.070 234 H CA 0.760 56.783 56.048 -0.041 0.000 1.356 234 H CB 0.213 29.962 29.762 -0.022 0.000 1.401 234 H HN 0.283 nan 8.280 nan 0.000 0.524 235 I N 0.849 121.500 120.570 0.135 0.000 2.179 235 I HA -0.269 3.880 4.170 -0.034 0.000 0.242 235 I C 2.019 178.178 176.117 0.070 0.000 1.088 235 I CA 1.110 62.493 61.300 0.138 0.000 1.357 235 I CB -0.175 38.021 38.000 0.326 0.000 1.051 235 I HN 0.232 nan 8.210 nan 0.000 0.409 236 L N 0.021 121.215 121.223 -0.049 0.000 2.131 236 L HA -0.175 4.145 4.340 -0.034 0.000 0.210 236 L C 2.566 179.454 176.870 0.029 0.000 1.092 236 L CA 1.264 56.071 54.840 -0.054 0.000 0.759 236 L CB -0.902 41.020 42.059 -0.227 0.000 0.903 236 L HN 0.263 nan 8.230 nan 0.000 0.435 237 T N -0.844 113.726 114.554 0.026 0.000 2.746 237 T HA -0.118 4.212 4.350 -0.034 0.000 0.267 237 T C 2.028 176.748 174.700 0.033 0.000 1.039 237 T CA 0.903 63.023 62.100 0.034 0.000 1.142 237 T CB -0.108 68.776 68.868 0.026 0.000 0.866 237 T HN 0.234 nan 8.240 nan 0.000 0.444 238 R N 0.813 121.325 120.500 0.020 0.000 2.115 238 R HA 0.028 4.347 4.340 -0.034 0.000 0.230 238 R C 2.469 178.824 176.300 0.092 0.000 1.111 238 R CA 0.662 56.781 56.100 0.031 0.000 0.976 238 R CB -1.202 29.097 30.300 -0.002 0.000 0.870 238 R HN 0.335 nan 8.270 nan 0.000 0.445 239 V N 2.146 122.125 119.914 0.109 0.000 2.295 239 V HA -0.241 3.859 4.120 -0.034 0.000 0.246 239 V C 1.893 178.093 176.094 0.177 0.000 1.049 239 V CA 1.777 64.163 62.300 0.143 0.000 1.024 239 V CB -0.581 31.325 31.823 0.139 0.000 0.648 239 V HN 0.244 nan 8.190 nan 0.000 0.447 240 N N 0.247 119.040 118.700 0.155 0.000 2.061 240 N HA -0.207 4.512 4.740 -0.034 0.000 0.193 240 N C 1.972 177.554 175.510 0.121 0.000 1.030 240 N CA 1.746 54.880 53.050 0.141 0.000 0.856 240 N CB -0.464 38.080 38.487 0.095 0.000 1.023 240 N HN 0.425 nan 8.380 nan 0.000 0.424 241 R N 1.085 121.641 120.500 0.093 0.000 2.096 241 R HA -0.063 4.257 4.340 -0.034 0.000 0.235 241 R C 2.061 178.424 176.300 0.105 0.000 1.127 241 R CA 1.354 57.501 56.100 0.077 0.000 0.968 241 R CB -0.036 30.293 30.300 0.048 0.000 0.861 241 R HN 0.170 nan 8.270 nan 0.000 0.440 242 K N -0.050 120.430 120.400 0.134 0.000 2.026 242 K HA -0.101 4.199 4.320 -0.034 0.000 0.208 242 K C 1.871 178.639 176.600 0.280 0.000 1.048 242 K CA 1.606 57.997 56.287 0.173 0.000 0.929 242 K CB 0.014 32.629 32.500 0.191 0.000 0.713 242 K HN 0.049 nan 8.250 nan 0.000 0.439 243 V N 1.354 121.437 119.914 0.282 0.000 2.295 243 V HA -0.247 3.852 4.120 -0.034 0.000 0.246 243 V C 2.451 178.711 176.094 0.277 0.000 1.049 243 V CA 2.028 64.504 62.300 0.294 0.000 1.024 243 V CB -0.756 31.201 31.823 0.222 0.000 0.648 243 V HN 0.519 nan 8.190 nan 0.000 0.447 244 A N 0.536 123.468 122.820 0.186 0.000 1.933 244 A HA -0.225 4.075 4.320 -0.034 0.000 0.218 244 A C 2.442 180.079 177.584 0.089 0.000 1.175 244 A CA 2.671 54.785 52.037 0.129 0.000 0.628 244 A CB -0.743 18.309 19.000 0.087 0.000 0.814 244 A HN 0.662 nan 8.150 nan 0.000 0.444 245 T N -3.411 111.189 114.554 0.077 0.000 3.033 245 T HA 0.116 4.445 4.350 -0.034 0.000 0.248 245 T C 1.481 176.152 174.700 -0.048 0.000 1.040 245 T CA 0.981 63.089 62.100 0.014 0.000 1.133 245 T CB -0.123 68.749 68.868 0.006 0.000 0.895 245 T HN 0.536 nan 8.240 nan 0.000 0.465 246 E N -0.075 120.088 120.200 -0.062 0.000 2.400 246 E HA 0.249 4.579 4.350 -0.034 0.000 0.195 246 E C -0.661 175.582 176.600 -0.594 0.000 1.012 246 E CA 0.087 56.296 56.400 -0.318 0.000 0.875 246 E CB 0.178 29.623 29.700 -0.425 0.000 0.859 246 E HN 0.501 nan 8.360 nan 0.000 0.498 247 F N 0.979 120.669 119.950 -0.433 0.000 2.469 247 F HA 0.382 4.890 4.527 -0.032 0.000 0.332 247 F C 0.097 175.471 175.800 -0.710 0.000 1.103 247 F CA -0.802 56.684 58.000 -0.856 0.000 0.979 247 F CB 1.728 39.735 39.000 -1.654 0.000 1.137 247 F HN -0.238 nan 8.300 nan 0.000 0.463 248 E N 1.561 121.481 120.200 -0.467 0.000 2.321 248 E HA 0.376 4.706 4.350 -0.034 0.000 0.281 248 E C -1.320 175.212 176.600 -0.113 0.000 0.910 248 E CA -0.710 55.566 56.400 -0.207 0.000 0.770 248 E CB 1.648 31.271 29.700 -0.128 0.000 1.225 248 E HN 0.623 nan 8.360 nan 0.000 0.417 249 S N 3.196 118.843 115.700 -0.088 0.000 2.603 249 S HA 0.474 4.923 4.470 -0.034 0.000 0.268 249 S C -0.409 174.221 174.600 0.050 0.000 1.317 249 S CA -0.634 57.489 58.200 -0.128 0.000 1.012 249 S CB 0.620 63.388 63.200 -0.721 0.000 0.926 249 S HN 0.449 nan 8.310 nan 0.000 0.539 250 F N 1.349 121.336 119.950 0.060 0.000 2.518 250 F HA 0.653 5.160 4.527 -0.034 0.000 0.323 250 F C -0.330 175.585 175.800 0.192 0.000 1.129 250 F CA -0.191 57.943 58.000 0.223 0.000 0.920 250 F CB 1.827 40.895 39.000 0.114 0.000 1.160 250 F HN 0.790 nan 8.300 nan 0.000 0.440 251 S N 4.783 120.278 115.700 -0.342 0.000 2.536 251 S HA 0.425 4.874 4.470 -0.034 0.000 0.271 251 S C 0.168 174.474 174.600 -0.489 0.000 1.134 251 S CA -0.564 57.422 58.200 -0.358 0.000 0.897 251 S CB 0.698 63.955 63.200 0.093 0.000 1.094 251 S HN 0.517 nan 8.310 nan 0.000 0.473 252 F N 1.442 121.254 119.950 -0.230 0.000 2.365 252 F HA 0.165 4.672 4.527 -0.034 0.000 0.300 252 F C 1.395 177.135 175.800 -0.100 0.000 1.090 252 F CA 0.335 58.225 58.000 -0.182 0.000 1.408 252 F CB -0.214 38.751 39.000 -0.059 0.000 1.060 252 F HN 0.490 nan 8.300 nan 0.000 0.534 253 D N 0.128 120.606 120.400 0.131 0.000 2.313 253 D HA 0.351 4.970 4.640 -0.034 0.000 0.239 253 D C 1.204 177.607 176.300 0.173 0.000 1.142 253 D CA 0.177 54.275 54.000 0.164 0.000 0.847 253 D CB 1.570 42.509 40.800 0.231 0.000 1.082 253 D HN 0.080 nan 8.370 nan 0.000 0.480 254 A N 3.294 126.181 122.820 0.112 0.000 1.986 254 A HA -0.181 4.119 4.320 -0.034 0.000 0.220 254 A C 2.053 179.707 177.584 0.116 0.000 1.171 254 A CA 1.735 53.840 52.037 0.113 0.000 0.640 254 A CB -0.515 18.524 19.000 0.065 0.000 0.811 254 A HN 0.653 nan 8.150 nan 0.000 0.451 255 T N -1.235 113.369 114.554 0.083 0.000 2.803 255 T HA -0.102 4.228 4.350 -0.034 0.000 0.269 255 T C 0.820 175.390 174.700 -0.218 0.000 1.052 255 T CA 1.485 63.530 62.100 -0.091 0.000 1.136 255 T CB -0.349 68.437 68.868 -0.136 0.000 0.864 255 T HN 0.490 nan 8.240 nan 0.000 0.467 256 F N -0.534 119.467 119.950 0.084 0.000 2.654 256 F HA 0.322 4.828 4.527 -0.035 0.000 0.303 256 F C 0.593 176.541 175.800 0.246 0.000 1.099 256 F CA -0.816 57.286 58.000 0.170 0.000 1.270 256 F CB 0.192 39.295 39.000 0.170 0.000 1.024 256 F HN 0.107 nan 8.300 nan 0.000 0.548 257 H N 0.398 119.571 119.070 0.172 0.000 2.467 257 H HA 0.597 5.132 4.556 -0.034 0.000 0.331 257 H C 0.615 175.977 175.328 0.058 0.000 1.120 257 H CA -0.453 55.633 56.048 0.062 0.000 1.270 257 H CB 1.364 31.104 29.762 -0.036 0.000 1.466 257 H HN 0.152 nan 8.280 nan 0.000 0.504 258 A N 3.037 125.440 122.820 -0.696 0.000 2.925 258 A HA -0.166 4.134 4.320 -0.034 0.000 0.265 258 A C -0.129 177.355 177.584 -0.166 0.000 1.419 258 A CA 0.715 52.438 52.037 -0.524 0.000 0.807 258 A CB -2.150 16.496 19.000 -0.589 0.000 1.043 258 A HN 0.524 nan 8.150 nan 0.000 0.600 259 K N 0.094 120.447 120.400 -0.077 0.000 2.106 259 K HA 0.748 5.047 4.320 -0.034 0.000 0.246 259 K C 0.333 176.993 176.600 0.100 0.000 0.987 259 K CA -0.298 56.033 56.287 0.074 0.000 0.904 259 K CB 0.828 33.500 32.500 0.288 0.000 1.071 259 K HN 0.382 nan 8.250 nan 0.000 0.453 260 K N 0.957 121.480 120.400 0.205 0.000 2.433 260 K HA 0.392 4.691 4.320 -0.034 0.000 0.252 260 K C -0.903 175.905 176.600 0.348 0.000 1.015 260 K CA -0.770 55.671 56.287 0.257 0.000 0.860 260 K CB 2.214 34.796 32.500 0.137 0.000 1.359 260 K HN 0.577 nan 8.250 nan 0.000 0.452 261 Q N 0.959 120.982 119.800 0.372 0.000 2.340 261 Q HA 0.533 4.853 4.340 -0.034 0.000 0.276 261 Q C -1.767 174.346 176.000 0.188 0.000 1.048 261 Q CA -0.788 55.201 55.803 0.310 0.000 0.832 261 Q CB 2.087 31.101 28.738 0.460 0.000 1.373 261 Q HN 0.513 nan 8.270 nan 0.000 0.409 262 I N 4.672 125.283 120.570 0.069 0.000 2.436 262 I HA 0.556 4.706 4.170 -0.034 0.000 0.289 262 I C -2.680 173.445 176.117 0.013 0.000 1.010 262 I CA -2.322 59.005 61.300 0.044 0.000 1.098 262 I CB 1.958 39.948 38.000 -0.017 0.000 1.266 262 I HN 0.543 nan 8.210 nan 0.000 0.434 263 P HA 0.251 nan 4.420 nan 0.000 0.275 263 P C -1.431 175.863 177.300 -0.010 0.000 1.266 263 P CA -0.496 62.575 63.100 -0.048 0.000 0.793 263 P CB 0.556 32.278 31.700 0.037 0.000 1.074 264 C N 1.665 120.963 119.300 -0.003 0.000 2.522 264 C HA 0.544 4.984 4.460 -0.034 0.000 0.344 264 C C -0.774 174.312 174.990 0.159 0.000 1.104 264 C CA -0.518 58.533 59.018 0.057 0.000 1.317 264 C CB -1.271 26.473 27.740 0.005 0.000 1.896 264 C HN 0.390 nan 8.230 nan 0.000 0.443 265 I N 6.037 126.685 120.570 0.130 0.000 2.331 265 I HA 0.435 4.584 4.170 -0.034 0.000 0.292 265 I C -0.273 175.950 176.117 0.176 0.000 0.998 265 I CA -0.232 61.155 61.300 0.146 0.000 1.267 265 I CB 1.548 39.592 38.000 0.073 0.000 1.386 265 I HN 0.331 nan 8.210 nan 0.000 0.476 266 V N 5.375 125.445 119.914 0.260 0.000 2.325 266 V HA 0.244 4.344 4.120 -0.034 0.000 0.280 266 V C -0.035 176.232 176.094 0.288 0.000 1.016 266 V CA -0.371 62.090 62.300 0.268 0.000 0.818 266 V CB 1.338 33.366 31.823 0.341 0.000 1.019 266 V HN 0.762 nan 8.190 nan 0.000 0.434 267 S N 5.628 121.449 115.700 0.202 0.000 2.433 267 S HA 0.619 5.069 4.470 -0.034 0.000 0.310 267 S C 0.241 174.959 174.600 0.197 0.000 1.097 267 S CA -0.578 57.742 58.200 0.201 0.000 1.103 267 S CB 0.857 64.139 63.200 0.137 0.000 0.992 267 S HN 0.706 nan 8.310 nan 0.000 0.469 268 M N 5.312 125.062 119.600 0.250 0.000 2.673 268 M HA 0.309 4.768 4.480 -0.034 0.000 0.334 268 M C -0.578 175.867 176.300 0.242 0.000 1.211 268 M CA -0.091 55.348 55.300 0.232 0.000 0.962 268 M CB 0.192 32.947 32.600 0.260 0.000 1.343 268 M HN 0.378 nan 8.290 nan 0.000 0.511 269 L N 0.243 121.604 121.223 0.230 0.000 2.453 269 L HA 0.230 4.549 4.340 -0.034 0.000 0.261 269 L C 1.464 178.442 176.870 0.180 0.000 1.179 269 L CA 0.068 55.071 54.840 0.272 0.000 0.813 269 L CB 0.929 43.166 42.059 0.298 0.000 1.110 269 L HN 0.338 nan 8.230 nan 0.000 0.466 270 T N -2.804 111.844 114.554 0.157 0.000 3.040 270 T HA 0.288 4.618 4.350 -0.034 0.000 0.266 270 T C 0.342 174.928 174.700 -0.191 0.000 1.005 270 T CA -0.242 61.861 62.100 0.004 0.000 0.906 270 T CB 0.291 69.180 68.868 0.035 0.000 1.082 270 T HN 0.492 nan 8.240 nan 0.000 0.531 271 K N 0.667 120.809 120.400 -0.430 0.000 2.533 271 K HA 0.471 4.770 4.320 -0.034 0.000 0.272 271 K C -1.094 175.286 176.600 -0.367 0.000 0.985 271 K CA -0.874 55.073 56.287 -0.567 0.000 0.876 271 K CB 2.269 34.115 32.500 -1.090 0.000 1.452 271 K HN 0.122 nan 8.250 nan 0.000 0.439 272 E N 1.181 121.242 120.200 -0.231 0.000 2.383 272 E HA 0.149 4.479 4.350 -0.034 0.000 0.264 272 E C -0.893 175.616 176.600 -0.152 0.000 1.050 272 E CA -0.104 56.185 56.400 -0.186 0.000 0.896 272 E CB 0.805 30.442 29.700 -0.105 0.000 0.982 272 E HN 0.216 nan 8.360 nan 0.000 0.424 273 L N 4.053 125.107 121.223 -0.282 0.000 2.372 273 L HA 0.374 4.694 4.340 -0.034 0.000 0.274 273 L C -1.700 174.799 176.870 -0.618 0.000 0.988 273 L CA -0.677 54.028 54.840 -0.225 0.000 0.833 273 L CB 0.457 42.443 42.059 -0.123 0.000 1.236 273 L HN 0.562 nan 8.230 nan 0.000 0.410 274 Y N 3.901 124.020 120.300 -0.301 0.000 2.393 274 Y HA 0.324 4.854 4.550 -0.033 0.000 0.341 274 Y C 0.180 175.843 175.900 -0.395 0.000 0.988 274 Y CA -0.469 57.389 58.100 -0.404 0.000 1.078 274 Y CB 1.508 39.576 38.460 -0.652 0.000 1.203 274 Y HN 0.463 nan 8.280 nan 0.000 0.453 275 F N 1.372 121.388 119.950 0.110 0.000 2.811 275 F HA 0.079 4.585 4.527 -0.035 0.000 0.301 275 F C -0.046 175.845 175.800 0.152 0.000 1.151 275 F CA -0.574 57.513 58.000 0.145 0.000 1.412 275 F CB -0.591 38.486 39.000 0.128 0.000 1.113 275 F HN 0.403 nan 8.300 nan 0.000 0.579 276 Y N -1.924 118.496 120.300 0.201 0.000 2.562 276 Y HA 0.702 5.231 4.550 -0.034 0.000 0.343 276 Y C -0.203 175.664 175.900 -0.056 0.000 1.025 276 Y CA -1.747 56.302 58.100 -0.085 0.000 1.082 276 Y CB 0.912 39.367 38.460 -0.008 0.000 1.264 276 Y HN -0.050 nan 8.280 nan 0.000 0.478 277 H N 0.000 119.168 119.070 0.164 0.000 2.539 277 H HA 0.000 4.535 4.556 -0.034 0.000 0.296 277 H CA 0.000 56.079 56.048 0.051 0.000 1.023 277 H CB 0.000 29.770 29.762 0.014 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496