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 3oo2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKYYRSAYM NVDLNAVASN FKVFSTLHPN KTVMAVVKAN AYGLGSVKVA DATA SEQUENCE RHLMENGATF FAVATLDEAI ELRMHGITAK ILVLGVLPAK DIDKAIQHRV DATA SEQUENCE ALTVPSKQWL KEAIKNISGE QEKKLWLHIK LDTGMGRLGI KDTKTYQEVI DATA SEQUENCE EIIQQYEQLV FEGVFTHFAC ADEPGDMTTE QYQRFKDMVN EAIKPEYIHc DATA SEQUENCE QNSAGSLLMD CQFcNAIRPG ISLYGYYPSE YVQQKVKVHL KPSVQLIANV DATA SEQUENCE VQTKTLQAGE SVSYGXXYTA TDPTTIALLP IGYADGYLRI MQGSFVNVNG DATA SEQUENCE HQCEVIGRVC MDQTIVKVPD QVKAGDSVIL IDNHRESPQS VEVVAEKQHT DATA SEQUENCE INYEVLCNLS RRLPRIYHDG DQRFVTNELL K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 2 S CB 0.000 63.262 63.200 0.103 0.000 0.593 3 D N 3.331 123.778 120.400 0.079 0.000 2.357 3 D HA 0.272 4.913 4.640 0.001 0.000 0.242 3 D C 0.230 176.554 176.300 0.040 0.000 1.153 3 D CA 0.043 54.079 54.000 0.059 0.000 0.918 3 D CB 0.611 41.451 40.800 0.067 0.000 1.181 3 D HN 0.388 nan 8.370 nan 0.000 0.435 4 K N 0.747 121.136 120.400 -0.018 0.000 2.098 4 K HA 0.317 4.638 4.320 0.001 0.000 0.257 4 K C -0.303 176.150 176.600 -0.244 0.000 0.999 4 K CA -0.492 55.683 56.287 -0.187 0.000 0.924 4 K CB 1.032 33.390 32.500 -0.235 0.000 1.028 4 K HN 0.481 nan 8.250 nan 0.000 0.466 5 Y N -1.766 118.165 120.300 -0.614 0.000 2.492 5 Y HA 0.425 4.976 4.550 0.001 0.000 0.346 5 Y C -0.958 174.521 175.900 -0.701 0.000 0.997 5 Y CA -1.132 56.656 58.100 -0.520 0.000 1.025 5 Y CB 0.837 39.159 38.460 -0.230 0.000 1.263 5 Y HN 0.453 nan 8.280 nan 0.000 0.454 6 Y N 2.721 123.071 120.300 0.083 0.000 2.672 6 Y HA 0.527 5.078 4.550 0.001 0.000 0.272 6 Y C 0.050 175.986 175.900 0.061 0.000 1.055 6 Y CA -0.713 57.388 58.100 0.001 0.000 1.151 6 Y CB 0.754 39.210 38.460 -0.006 0.000 1.190 6 Y HN 0.677 nan 8.280 nan 0.000 0.574 7 R N -0.045 120.595 120.500 0.233 0.000 2.522 7 R HA 0.358 4.699 4.340 0.001 0.000 0.273 7 R C -1.154 175.316 176.300 0.283 0.000 1.133 7 R CA -0.208 56.012 56.100 0.200 0.000 0.969 7 R CB 1.199 31.591 30.300 0.153 0.000 1.235 7 R HN 0.036 nan 8.270 nan 0.000 0.433 8 S N 2.426 118.264 115.700 0.230 0.000 4.139 8 S HA 0.383 4.853 4.470 0.001 0.000 0.215 8 S C -0.628 174.100 174.600 0.213 0.000 1.390 8 S CA -0.078 58.312 58.200 0.316 0.000 0.885 8 S CB 0.452 63.785 63.200 0.222 0.000 1.560 8 S HN 0.551 nan 8.310 nan 0.000 0.449 9 A N 2.821 125.777 122.820 0.228 0.000 2.466 9 A HA 0.733 5.053 4.320 0.001 0.000 0.284 9 A C -0.910 176.696 177.584 0.035 0.000 1.049 9 A CA -0.893 51.138 52.037 -0.011 0.000 0.760 9 A CB 0.892 19.874 19.000 -0.029 0.000 1.274 9 A HN 0.658 nan 8.150 nan 0.000 0.412 10 Y N -1.219 118.992 120.300 -0.147 0.000 2.713 10 Y HA 0.772 5.323 4.550 0.001 0.000 0.335 10 Y C -1.063 174.729 175.900 -0.180 0.000 1.222 10 Y CA -1.532 56.435 58.100 -0.222 0.000 1.061 10 Y CB 0.943 39.169 38.460 -0.391 0.000 1.314 10 Y HN 0.481 nan 8.280 nan 0.000 0.453 11 M N 2.680 122.259 119.600 -0.035 0.000 2.268 11 M HA 0.400 4.881 4.480 0.001 0.000 0.344 11 M C -1.101 175.192 176.300 -0.013 0.000 1.106 11 M CA -0.604 54.646 55.300 -0.084 0.000 1.010 11 M CB 1.254 33.784 32.600 -0.117 0.000 1.649 11 M HN 0.543 nan 8.290 nan 0.000 0.443 12 N N 2.039 120.729 118.700 -0.015 0.000 2.434 12 N HA 0.427 5.168 4.740 0.001 0.000 0.272 12 N C -1.341 174.092 175.510 -0.129 0.000 1.040 12 N CA -0.210 52.836 53.050 -0.007 0.000 0.956 12 N CB 1.707 40.141 38.487 -0.089 0.000 1.108 12 N HN 0.338 nan 8.380 nan 0.000 0.481 13 V N 2.011 121.830 119.914 -0.158 0.000 2.378 13 V HA 0.130 4.251 4.120 0.001 0.000 0.288 13 V C -0.157 175.910 176.094 -0.045 0.000 1.016 13 V CA -0.907 61.310 62.300 -0.138 0.000 0.840 13 V CB 1.581 33.252 31.823 -0.253 0.000 0.994 13 V HN 0.504 nan 8.190 nan 0.000 0.431 14 D N 4.620 124.976 120.400 -0.072 0.000 2.393 14 D HA 0.237 4.877 4.640 0.001 0.000 0.232 14 D C 0.939 177.217 176.300 -0.037 0.000 1.192 14 D CA -0.082 53.875 54.000 -0.072 0.000 0.882 14 D CB 1.245 41.973 40.800 -0.121 0.000 1.038 14 D HN 0.457 nan 8.370 nan 0.000 0.499 15 L N 3.144 124.321 121.223 -0.078 0.000 2.291 15 L HA -0.072 4.269 4.340 0.001 0.000 0.214 15 L C 1.693 178.474 176.870 -0.147 0.000 1.120 15 L CA 0.618 55.315 54.840 -0.239 0.000 0.799 15 L CB -0.258 41.404 42.059 -0.661 0.000 0.925 15 L HN 0.348 nan 8.230 nan 0.000 0.446 16 N N 0.146 118.825 118.700 -0.035 0.000 2.270 16 N HA -0.083 4.658 4.740 0.001 0.000 0.181 16 N C 2.018 177.560 175.510 0.052 0.000 1.016 16 N CA 0.910 54.001 53.050 0.068 0.000 0.870 16 N CB -0.111 38.412 38.487 0.059 0.000 0.979 16 N HN 0.280 nan 8.380 nan 0.000 0.431 17 A N 0.686 123.507 122.820 0.001 0.000 1.898 17 A HA -0.067 4.253 4.320 0.001 0.000 0.216 17 A C 2.303 179.881 177.584 -0.009 0.000 1.181 17 A CA 1.072 53.092 52.037 -0.028 0.000 0.620 17 A CB -0.704 18.247 19.000 -0.081 0.000 0.819 17 A HN 0.096 nan 8.150 nan 0.000 0.442 18 V N -0.182 119.749 119.914 0.028 0.000 2.427 18 V HA -0.210 3.911 4.120 0.001 0.000 0.248 18 V C 2.986 179.156 176.094 0.126 0.000 1.051 18 V CA 1.800 64.140 62.300 0.066 0.000 1.048 18 V CB -1.108 30.798 31.823 0.139 0.000 0.666 18 V HN 0.600 nan 8.190 nan 0.000 0.456 19 A N -0.546 122.380 122.820 0.177 0.000 1.969 19 A HA -0.151 4.170 4.320 0.001 0.000 0.218 19 A C 2.471 180.169 177.584 0.190 0.000 1.169 19 A CA 1.950 54.114 52.037 0.211 0.000 0.635 19 A CB -0.495 18.653 19.000 0.246 0.000 0.810 19 A HN 0.498 nan 8.150 nan 0.000 0.445 20 S N 0.789 116.558 115.700 0.115 0.000 2.368 20 S HA -0.135 4.335 4.470 0.001 0.000 0.224 20 S C 1.859 176.489 174.600 0.049 0.000 1.029 20 S CA 1.233 59.475 58.200 0.070 0.000 0.988 20 S CB -0.413 62.803 63.200 0.027 0.000 0.838 20 S HN 0.674 nan 8.310 nan 0.000 0.462 21 N N 1.239 119.958 118.700 0.031 0.000 2.166 21 N HA -0.079 4.662 4.740 0.001 0.000 0.186 21 N C 1.423 177.042 175.510 0.181 0.000 1.019 21 N CA 0.952 54.013 53.050 0.018 0.000 0.856 21 N CB -0.558 37.906 38.487 -0.038 0.000 0.993 21 N HN 0.454 nan 8.380 nan 0.000 0.426 22 F N 2.102 122.093 119.950 0.068 0.000 2.186 22 F HA -0.083 4.445 4.527 0.001 0.000 0.299 22 F C 1.970 177.836 175.800 0.110 0.000 1.090 22 F CA 1.275 59.340 58.000 0.108 0.000 1.307 22 F CB 0.084 39.112 39.000 0.048 0.000 1.019 22 F HN -0.094 nan 8.300 nan 0.000 0.489 23 K N -0.073 120.406 120.400 0.132 0.000 2.057 23 K HA -0.104 4.217 4.320 0.001 0.000 0.206 23 K C 2.024 178.563 176.600 -0.101 0.000 1.050 23 K CA 1.441 57.731 56.287 0.005 0.000 0.935 23 K CB -0.656 31.889 32.500 0.074 0.000 0.715 23 K HN 0.153 nan 8.250 nan 0.000 0.439 24 V N 1.113 120.956 119.914 -0.120 0.000 2.317 24 V HA -0.272 3.848 4.120 0.001 0.000 0.251 24 V C 1.967 177.845 176.094 -0.360 0.000 1.065 24 V CA 1.875 64.019 62.300 -0.260 0.000 1.049 24 V CB -0.511 31.096 31.823 -0.361 0.000 0.651 24 V HN 0.183 nan 8.190 nan 0.000 0.450 25 F N 0.004 119.846 119.950 -0.179 0.000 2.206 25 F HA -0.086 4.442 4.527 0.001 0.000 0.298 25 F C 2.633 178.319 175.800 -0.191 0.000 1.090 25 F CA 1.502 59.407 58.000 -0.158 0.000 1.323 25 F CB -0.687 38.189 39.000 -0.207 0.000 1.028 25 F HN 0.017 nan 8.300 nan 0.000 0.492 26 S N -0.577 115.000 115.700 -0.206 0.000 2.356 26 S HA -0.171 4.300 4.470 0.001 0.000 0.223 26 S C 2.142 176.684 174.600 -0.096 0.000 1.032 26 S CA 1.890 59.965 58.200 -0.208 0.000 1.005 26 S CB -0.602 62.434 63.200 -0.273 0.000 0.867 26 S HN 0.356 nan 8.310 nan 0.000 0.449 27 T N 2.881 117.368 114.554 -0.112 0.000 2.746 27 T HA 0.030 4.380 4.350 0.001 0.000 0.267 27 T C 1.697 176.310 174.700 -0.145 0.000 1.039 27 T CA 0.759 62.796 62.100 -0.105 0.000 1.142 27 T CB -0.259 68.546 68.868 -0.105 0.000 0.866 27 T HN 0.137 nan 8.240 nan 0.000 0.444 28 L N 0.646 121.744 121.223 -0.207 0.000 2.083 28 L HA -0.037 4.304 4.340 0.001 0.000 0.209 28 L C 0.804 177.331 176.870 -0.572 0.000 1.083 28 L CA 1.744 56.352 54.840 -0.387 0.000 0.752 28 L CB -0.805 40.983 42.059 -0.452 0.000 0.899 28 L HN 0.461 nan 8.230 nan 0.000 0.433 29 H N -0.198 118.853 119.070 -0.031 0.000 2.423 29 H HA 0.220 4.776 4.556 0.001 0.000 0.237 29 H C -1.549 173.764 175.328 -0.024 0.000 1.391 29 H CA -1.420 54.622 56.048 -0.009 0.000 1.453 29 H CB 1.044 30.816 29.762 0.017 0.000 1.484 29 H HN 0.121 nan 8.280 nan 0.000 0.505 30 P HA -0.065 nan 4.420 nan 0.000 0.229 30 P C 0.671 177.989 177.300 0.030 0.000 1.160 30 P CA 0.688 63.797 63.100 0.014 0.000 0.777 30 P CB 0.597 32.291 31.700 -0.009 0.000 0.814 31 N N -0.295 118.434 118.700 0.050 0.000 2.280 31 N HA 0.072 4.813 4.740 0.001 0.000 0.192 31 N C 0.443 175.981 175.510 0.047 0.000 1.109 31 N CA 0.355 53.430 53.050 0.042 0.000 0.855 31 N CB 0.365 38.877 38.487 0.042 0.000 0.974 31 N HN 0.324 nan 8.380 nan 0.000 0.482 32 K N 0.022 120.460 120.400 0.062 0.000 2.221 32 K HA 0.398 4.719 4.320 0.001 0.000 0.243 32 K C -0.340 176.281 176.600 0.035 0.000 0.968 32 K CA -0.570 55.747 56.287 0.051 0.000 0.846 32 K CB 1.382 33.912 32.500 0.049 0.000 1.141 32 K HN -0.224 nan 8.250 nan 0.000 0.434 33 T N 1.443 116.024 114.554 0.045 0.000 2.761 33 T HA 0.122 4.472 4.350 0.001 0.000 0.296 33 T C -0.083 174.590 174.700 -0.045 0.000 0.934 33 T CA -0.509 61.620 62.100 0.048 0.000 1.091 33 T CB 0.507 69.474 68.868 0.164 0.000 0.896 33 T HN 0.151 nan 8.240 nan 0.000 0.515 34 V N 5.804 125.690 119.914 -0.046 0.000 2.372 34 V HA 0.206 4.327 4.120 0.001 0.000 0.261 34 V C 0.428 176.471 176.094 -0.085 0.000 1.055 34 V CA -0.322 61.917 62.300 -0.101 0.000 0.930 34 V CB 0.517 32.214 31.823 -0.210 0.000 1.031 34 V HN 0.867 nan 8.190 nan 0.000 0.479 35 M N 5.659 125.130 119.600 -0.215 0.000 2.261 35 M HA 0.452 4.932 4.480 0.001 0.000 0.349 35 M C 0.568 176.783 176.300 -0.141 0.000 1.305 35 M CA -0.480 54.647 55.300 -0.289 0.000 1.240 35 M CB 0.314 32.539 32.600 -0.626 0.000 1.394 35 M HN 0.714 nan 8.290 nan 0.000 0.438 36 A N 4.821 127.617 122.820 -0.039 0.000 2.522 36 A HA 0.340 4.661 4.320 0.001 0.000 0.256 36 A C -0.254 177.469 177.584 0.232 0.000 1.086 36 A CA -0.280 51.835 52.037 0.131 0.000 0.763 36 A CB -0.088 19.065 19.000 0.255 0.000 1.024 36 A HN 0.652 nan 8.150 nan 0.000 0.502 37 V N 4.624 124.645 119.914 0.178 0.000 2.348 37 V HA 0.269 4.389 4.120 0.001 0.000 0.270 37 V C 0.807 177.151 176.094 0.416 0.000 1.037 37 V CA 0.262 62.711 62.300 0.250 0.000 0.872 37 V CB 1.055 33.014 31.823 0.226 0.000 1.002 37 V HN 0.989 nan 8.190 nan 0.000 0.464 38 V N 2.393 122.506 119.914 0.332 0.000 2.988 38 V HA 0.306 4.427 4.120 0.001 0.000 0.356 38 V C 0.723 176.900 176.094 0.139 0.000 1.380 38 V CA -0.638 61.831 62.300 0.282 0.000 1.184 38 V CB -0.516 31.373 31.823 0.110 0.000 1.204 38 V HN 0.833 nan 8.190 nan 0.000 0.530 39 K N 1.036 121.507 120.400 0.119 0.000 2.286 39 K HA 0.558 4.878 4.320 0.001 0.000 0.256 39 K C 0.799 177.324 176.600 -0.123 0.000 0.999 39 K CA 0.395 56.670 56.287 -0.020 0.000 0.908 39 K CB 0.489 32.961 32.500 -0.047 0.000 0.981 39 K HN 1.237 nan 8.250 nan 0.000 0.500 40 A N 1.385 124.122 122.820 -0.140 0.000 2.783 40 A HA -0.263 4.058 4.320 0.001 0.000 0.292 40 A C 0.433 177.947 177.584 -0.116 0.000 1.495 40 A CA 1.270 53.212 52.037 -0.158 0.000 0.787 40 A CB -2.460 16.382 19.000 -0.262 0.000 1.017 40 A HN 1.107 nan 8.150 nan 0.000 0.516 41 N N -2.942 115.711 118.700 -0.077 0.000 2.758 41 N HA 0.058 4.799 4.740 0.001 0.000 0.248 41 N C 0.380 175.861 175.510 -0.049 0.000 1.076 41 N CA 2.348 55.362 53.050 -0.060 0.000 0.696 41 N CB -1.704 36.749 38.487 -0.055 0.000 0.979 41 N HN 2.389 nan 8.380 nan 0.000 0.550 42 A N -0.118 122.695 122.820 -0.013 0.000 2.519 42 A HA -0.197 4.123 4.320 0.001 0.000 0.297 42 A C 0.732 178.250 177.584 -0.110 0.000 1.472 42 A CA 1.357 53.393 52.037 -0.002 0.000 0.739 42 A CB -2.436 16.528 19.000 -0.060 0.000 1.096 42 A HN 1.346 nan 8.150 nan 0.000 0.414 43 Y N -3.134 117.024 120.300 -0.236 0.000 3.825 43 Y HA -0.155 4.396 4.550 0.001 0.000 0.221 43 Y C 2.120 177.912 175.900 -0.180 0.000 1.195 43 Y CA 2.134 60.122 58.100 -0.186 0.000 1.699 43 Y CB -1.633 36.699 38.460 -0.214 0.000 1.531 43 Y HN 2.429 nan 8.280 nan 0.000 0.640 44 G N -2.388 106.384 108.800 -0.048 0.000 2.254 44 G HA2 -0.326 3.634 3.960 0.001 0.000 0.225 44 G HA3 -0.326 3.634 3.960 0.001 0.000 0.225 44 G C 0.663 175.533 174.900 -0.050 0.000 1.003 44 G CA 0.119 45.191 45.100 -0.046 0.000 0.622 44 G HN 0.327 nan 8.290 nan 0.000 0.507 45 L N 1.246 122.424 121.223 -0.075 0.000 2.217 45 L HA 0.507 4.848 4.340 0.001 0.000 0.211 45 L C 1.668 178.610 176.870 0.120 0.000 1.107 45 L CA 1.985 56.812 54.840 -0.021 0.000 0.783 45 L CB -0.333 41.702 42.059 -0.041 0.000 0.919 45 L HN 1.604 nan 8.230 nan 0.000 0.442 46 G N -1.545 107.301 108.800 0.076 0.000 3.152 46 G HA2 -0.114 3.846 3.960 0.001 0.000 0.666 46 G HA3 -0.114 3.846 3.960 0.001 0.000 0.666 46 G C 0.536 175.442 174.900 0.011 0.000 1.205 46 G CA -0.113 45.049 45.100 0.102 0.000 1.178 46 G HN -0.049 nan 8.290 nan 0.000 0.510 47 S N 0.632 116.300 115.700 -0.053 0.000 2.365 47 S HA -0.200 4.271 4.470 0.001 0.000 0.225 47 S C 2.658 177.156 174.600 -0.170 0.000 1.039 47 S CA 1.792 59.931 58.200 -0.103 0.000 1.033 47 S CB -0.152 62.969 63.200 -0.132 0.000 0.887 47 S HN 0.882 nan 8.310 nan 0.000 0.447 48 V N 2.375 122.175 119.914 -0.190 0.000 2.237 48 V HA -0.163 3.957 4.120 0.001 0.000 0.245 48 V C 2.499 178.472 176.094 -0.202 0.000 1.046 48 V CA 1.553 63.717 62.300 -0.226 0.000 1.007 48 V CB -0.541 31.106 31.823 -0.294 0.000 0.638 48 V HN 0.341 nan 8.190 nan 0.000 0.445 49 K N 0.510 120.773 120.400 -0.229 0.000 2.097 49 K HA -0.114 4.206 4.320 0.001 0.000 0.206 49 K C 2.221 178.721 176.600 -0.166 0.000 1.049 49 K CA 1.719 57.824 56.287 -0.303 0.000 0.933 49 K CB -1.046 30.989 32.500 -0.774 0.000 0.717 49 K HN 0.603 nan 8.250 nan 0.000 0.442 50 V N -1.047 118.812 119.914 -0.092 0.000 2.453 50 V HA -0.031 4.090 4.120 0.001 0.000 0.247 50 V C 2.307 178.421 176.094 0.032 0.000 1.048 50 V CA 1.678 64.010 62.300 0.053 0.000 1.049 50 V CB -0.968 30.960 31.823 0.174 0.000 0.672 50 V HN 0.134 nan 8.190 nan 0.000 0.457 51 A N 0.689 123.417 122.820 -0.154 0.000 1.898 51 A HA -0.110 4.211 4.320 0.001 0.000 0.216 51 A C 2.429 179.943 177.584 -0.116 0.000 1.181 51 A CA 1.768 53.566 52.037 -0.398 0.000 0.620 51 A CB -0.596 17.874 19.000 -0.883 0.000 0.819 51 A HN 0.560 nan 8.150 nan 0.000 0.442 52 R N -1.531 118.913 120.500 -0.092 0.000 2.083 52 R HA -0.196 4.145 4.340 0.001 0.000 0.237 52 R C 2.251 178.563 176.300 0.020 0.000 1.137 52 R CA 1.861 57.941 56.100 -0.033 0.000 0.951 52 R CB -0.689 29.575 30.300 -0.059 0.000 0.851 52 R HN 0.785 nan 8.270 nan 0.000 0.434 53 H N 0.884 119.937 119.070 -0.028 0.000 2.319 53 H HA -0.047 4.509 4.556 0.001 0.000 0.299 53 H C 2.049 177.366 175.328 -0.018 0.000 1.092 53 H CA 1.675 57.724 56.048 0.002 0.000 1.302 53 H CB -0.204 29.580 29.762 0.036 0.000 1.373 53 H HN 0.048 nan 8.280 nan 0.000 0.497 54 L N -0.495 120.747 121.223 0.032 0.000 2.131 54 L HA -0.195 4.146 4.340 0.001 0.000 0.210 54 L C 2.512 179.273 176.870 -0.181 0.000 1.092 54 L CA 1.188 55.943 54.840 -0.141 0.000 0.759 54 L CB -0.313 41.718 42.059 -0.046 0.000 0.903 54 L HN 0.437 nan 8.230 nan 0.000 0.435 55 M N -0.801 118.809 119.600 0.016 0.000 2.159 55 M HA -0.218 4.262 4.480 0.001 0.000 0.263 55 M C 1.958 178.203 176.300 -0.091 0.000 1.063 55 M CA 1.673 56.968 55.300 -0.009 0.000 1.110 55 M CB -0.504 32.145 32.600 0.081 0.000 1.374 55 M HN 0.230 nan 8.290 nan 0.000 0.411 56 E N 0.322 120.444 120.200 -0.130 0.000 2.265 56 E HA -0.105 4.245 4.350 0.001 0.000 0.196 56 E C 0.768 177.266 176.600 -0.170 0.000 0.996 56 E CA 0.603 56.914 56.400 -0.149 0.000 0.832 56 E CB -0.120 29.470 29.700 -0.185 0.000 0.756 56 E HN 0.518 nan 8.360 nan 0.000 0.491 57 N N -0.364 118.201 118.700 -0.225 0.000 2.321 57 N HA 0.066 4.807 4.740 0.001 0.000 0.242 57 N C 0.461 175.901 175.510 -0.117 0.000 1.141 57 N CA 0.592 53.538 53.050 -0.173 0.000 0.864 57 N CB 1.567 39.927 38.487 -0.211 0.000 1.100 57 N HN 0.219 nan 8.380 nan 0.000 0.510 58 G N 0.546 109.286 108.800 -0.100 0.000 2.176 58 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 58 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 58 G C 0.272 175.154 174.900 -0.031 0.000 0.979 58 G CA 0.075 45.164 45.100 -0.017 0.000 0.641 58 G HN 0.538 nan 8.290 nan 0.000 0.530 59 A N 0.503 123.173 122.820 -0.250 0.000 2.450 59 A HA 0.673 4.994 4.320 0.001 0.000 0.255 59 A C 1.359 178.781 177.584 -0.270 0.000 1.096 59 A CA 1.460 53.319 52.037 -0.295 0.000 0.778 59 A CB 0.334 18.955 19.000 -0.632 0.000 1.031 59 A HN 1.500 nan 8.150 nan 0.000 0.494 60 T N -0.815 113.608 114.554 -0.217 0.000 3.091 60 T HA 0.449 4.799 4.350 0.001 0.000 0.277 60 T C -0.244 174.296 174.700 -0.267 0.000 0.996 60 T CA 0.013 61.996 62.100 -0.194 0.000 0.897 60 T CB -0.420 68.408 68.868 -0.067 0.000 1.109 60 T HN 0.508 nan 8.240 nan 0.000 0.534 61 F N 0.947 120.553 119.950 -0.574 0.000 2.623 61 F HA 0.587 5.115 4.527 0.001 0.000 0.323 61 F C -2.022 173.376 175.800 -0.670 0.000 1.158 61 F CA -1.536 56.156 58.000 -0.512 0.000 1.030 61 F CB 1.489 40.234 39.000 -0.425 0.000 1.280 61 F HN -0.030 nan 8.300 nan 0.000 0.474 62 F N 3.447 123.583 119.950 0.310 0.000 2.579 62 F HA 0.841 5.369 4.527 0.001 0.000 0.324 62 F C -0.078 175.790 175.800 0.114 0.000 1.058 62 F CA -0.942 57.142 58.000 0.141 0.000 0.944 62 F CB 2.024 41.059 39.000 0.058 0.000 1.245 62 F HN 0.434 nan 8.300 nan 0.000 0.477 63 A N 1.361 124.309 122.820 0.214 0.000 2.371 63 A HA 0.880 5.201 4.320 0.001 0.000 0.311 63 A C -1.023 176.608 177.584 0.079 0.000 1.068 63 A CA -0.640 51.427 52.037 0.050 0.000 0.744 63 A CB 1.228 20.178 19.000 -0.085 0.000 1.239 63 A HN 0.873 nan 8.150 nan 0.000 0.435 64 V N -1.437 118.496 119.914 0.031 0.000 3.164 64 V HA 0.917 5.038 4.120 0.001 0.000 0.313 64 V C 0.776 176.860 176.094 -0.016 0.000 1.188 64 V CA -0.047 62.262 62.300 0.014 0.000 1.058 64 V CB 1.203 33.029 31.823 0.005 0.000 1.110 64 V HN 1.399 nan 8.190 nan 0.000 0.453 65 A N 0.309 123.111 122.820 -0.030 0.000 1.997 65 A HA 0.466 4.787 4.320 0.001 0.000 0.212 65 A C 1.216 178.783 177.584 -0.029 0.000 1.178 65 A CA 1.196 53.209 52.037 -0.041 0.000 0.698 65 A CB -0.336 18.627 19.000 -0.061 0.000 0.842 65 A HN 1.539 nan 8.150 nan 0.000 0.458 66 T N -4.198 110.343 114.554 -0.021 0.000 2.906 66 T HA 0.472 4.822 4.350 0.001 0.000 0.295 66 T C 0.591 175.293 174.700 0.002 0.000 1.061 66 T CA -0.285 61.810 62.100 -0.008 0.000 1.000 66 T CB 1.261 70.121 68.868 -0.013 0.000 1.103 66 T HN 0.150 nan 8.240 nan 0.000 0.486 67 L N 1.632 122.867 121.223 0.021 0.000 2.127 67 L HA 0.040 4.381 4.340 0.001 0.000 0.211 67 L C 1.688 178.554 176.870 -0.007 0.000 1.089 67 L CA 2.137 56.993 54.840 0.026 0.000 0.757 67 L CB -1.059 41.034 42.059 0.057 0.000 0.899 67 L HN 0.863 nan 8.230 nan 0.000 0.434 68 D N -0.693 119.701 120.400 -0.011 0.000 2.123 68 D HA -0.215 4.426 4.640 0.001 0.000 0.196 68 D C 1.967 178.243 176.300 -0.041 0.000 0.992 68 D CA 1.627 55.611 54.000 -0.028 0.000 0.833 68 D CB -0.107 40.682 40.800 -0.019 0.000 0.954 68 D HN 0.499 nan 8.370 nan 0.000 0.455 69 E N 0.310 120.488 120.200 -0.036 0.000 2.153 69 E HA -0.143 4.207 4.350 0.001 0.000 0.194 69 E C 2.111 178.681 176.600 -0.050 0.000 0.988 69 E CA 0.883 57.255 56.400 -0.047 0.000 0.811 69 E CB -0.073 29.602 29.700 -0.042 0.000 0.746 69 E HN 0.302 nan 8.360 nan 0.000 0.466 70 A N 1.187 123.987 122.820 -0.033 0.000 1.872 70 A HA -0.131 4.190 4.320 0.001 0.000 0.214 70 A C 2.158 179.708 177.584 -0.058 0.000 1.187 70 A CA 0.895 52.919 52.037 -0.023 0.000 0.614 70 A CB -0.507 18.502 19.000 0.015 0.000 0.826 70 A HN 0.118 nan 8.150 nan 0.000 0.442 71 I N -0.393 120.109 120.570 -0.115 0.000 2.286 71 I HA -0.261 3.909 4.170 0.001 0.000 0.248 71 I C 2.529 178.574 176.117 -0.120 0.000 1.115 71 I CA 1.717 62.870 61.300 -0.245 0.000 1.392 71 I CB -0.373 37.400 38.000 -0.380 0.000 1.065 71 I HN 0.552 nan 8.210 nan 0.000 0.418 72 E N 1.523 121.685 120.200 -0.065 0.000 2.085 72 E HA -0.231 4.120 4.350 0.001 0.000 0.194 72 E C 2.351 178.959 176.600 0.013 0.000 0.994 72 E CA 1.305 57.698 56.400 -0.013 0.000 0.801 72 E CB -0.017 29.638 29.700 -0.074 0.000 0.743 72 E HN 0.477 nan 8.360 nan 0.000 0.453 73 L N 0.194 121.387 121.223 -0.050 0.000 2.093 73 L HA -0.134 4.206 4.340 0.001 0.000 0.208 73 L C 2.805 179.682 176.870 0.013 0.000 1.085 73 L CA 0.742 55.546 54.840 -0.060 0.000 0.755 73 L CB -0.411 41.576 42.059 -0.120 0.000 0.904 73 L HN 0.066 nan 8.230 nan 0.000 0.435 74 R N 0.046 120.555 120.500 0.015 0.000 2.092 74 R HA -0.064 4.276 4.340 0.001 0.000 0.231 74 R C 2.080 178.414 176.300 0.058 0.000 1.119 74 R CA 1.281 57.408 56.100 0.045 0.000 0.970 74 R CB -0.473 29.864 30.300 0.062 0.000 0.864 74 R HN 0.414 nan 8.270 nan 0.000 0.440 75 M N -0.393 119.245 119.600 0.063 0.000 2.557 75 M HA -0.093 4.388 4.480 0.001 0.000 0.259 75 M C 0.214 176.448 176.300 -0.110 0.000 1.086 75 M CA 1.247 56.554 55.300 0.011 0.000 1.096 75 M CB -0.039 32.570 32.600 0.015 0.000 1.424 75 M HN 0.105 nan 8.290 nan 0.000 0.488 76 H N -1.050 117.996 119.070 -0.041 0.000 2.467 76 H HA 0.359 4.915 4.556 0.001 0.000 0.275 76 H C 1.021 176.317 175.328 -0.054 0.000 1.131 76 H CA 0.283 56.300 56.048 -0.052 0.000 0.989 76 H CB 0.148 29.868 29.762 -0.069 0.000 1.696 76 H HN 0.376 nan 8.280 nan 0.000 0.574 77 G N 0.487 109.307 108.800 0.034 0.000 2.179 77 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 77 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 77 G C 0.068 174.977 174.900 0.015 0.000 0.977 77 G CA -0.123 44.985 45.100 0.013 0.000 0.641 77 G HN 0.256 nan 8.290 nan 0.000 0.533 78 I N 2.413 122.992 120.570 0.015 0.000 2.452 78 I HA 0.266 4.437 4.170 0.001 0.000 0.287 78 I C 1.756 177.898 176.117 0.041 0.000 1.079 78 I CA 1.271 62.580 61.300 0.015 0.000 1.387 78 I CB 0.731 38.706 38.000 -0.042 0.000 1.404 78 I HN 0.318 nan 8.210 nan 0.000 0.522 79 T N 2.097 116.680 114.554 0.049 0.000 3.044 79 T HA 0.362 4.712 4.350 0.001 0.000 0.260 79 T C 0.840 175.548 174.700 0.013 0.000 1.019 79 T CA -0.102 62.019 62.100 0.036 0.000 0.921 79 T CB 0.340 69.222 68.868 0.023 0.000 1.053 79 T HN 0.536 nan 8.240 nan 0.000 0.533 80 A N 1.950 124.797 122.820 0.045 0.000 2.387 80 A HA 0.421 4.742 4.320 0.001 0.000 0.251 80 A C 0.345 177.836 177.584 -0.155 0.000 1.113 80 A CA -0.360 51.651 52.037 -0.043 0.000 0.794 80 A CB 0.086 19.095 19.000 0.016 0.000 1.069 80 A HN 0.535 nan 8.150 nan 0.000 0.506 81 K N -0.504 119.625 120.400 -0.450 0.000 2.355 81 K HA 0.389 4.710 4.320 0.001 0.000 0.270 81 K C -0.926 175.353 176.600 -0.535 0.000 1.003 81 K CA 0.698 56.526 56.287 -0.765 0.000 0.957 81 K CB 0.340 31.822 32.500 -1.697 0.000 0.939 81 K HN 0.500 nan 8.250 nan 0.000 0.482 82 I N 3.479 123.883 120.570 -0.277 0.000 2.499 82 I HA 0.182 4.353 4.170 0.001 0.000 0.288 82 I C -1.258 174.909 176.117 0.084 0.000 1.048 82 I CA -1.096 60.217 61.300 0.022 0.000 1.062 82 I CB 1.669 39.715 38.000 0.077 0.000 1.238 82 I HN 0.330 nan 8.210 nan 0.000 0.426 83 L N 8.140 129.465 121.223 0.170 0.000 2.287 83 L HA 0.545 4.886 4.340 0.001 0.000 0.287 83 L C -0.744 176.105 176.870 -0.035 0.000 1.022 83 L CA -0.359 54.481 54.840 0.000 0.000 0.814 83 L CB 1.645 43.544 42.059 -0.267 0.000 1.217 83 L HN 0.318 nan 8.230 nan 0.000 0.420 84 V N 7.248 127.155 119.914 -0.012 0.000 2.408 84 V HA 0.122 4.242 4.120 0.001 0.000 0.267 84 V C 1.316 177.382 176.094 -0.048 0.000 1.047 84 V CA -0.112 62.181 62.300 -0.012 0.000 0.937 84 V CB 1.090 32.928 31.823 0.026 0.000 0.999 84 V HN 0.836 nan 8.190 nan 0.000 0.472 85 L N 4.256 125.445 121.223 -0.057 0.000 2.395 85 L HA 0.189 4.529 4.340 0.001 0.000 0.218 85 L C 1.579 178.443 176.870 -0.010 0.000 1.130 85 L CA 0.796 55.614 54.840 -0.036 0.000 0.826 85 L CB -0.321 41.708 42.059 -0.050 0.000 0.941 85 L HN 0.783 nan 8.230 nan 0.000 0.451 86 G N -0.577 108.200 108.800 -0.037 0.000 2.532 86 G HA2 0.453 4.414 3.960 0.001 0.000 0.291 86 G HA3 0.453 4.414 3.960 0.001 0.000 0.291 86 G C -0.796 174.042 174.900 -0.103 0.000 1.349 86 G CA -0.373 44.694 45.100 -0.055 0.000 1.038 86 G HN -0.183 nan 8.290 nan 0.000 0.518 87 V N 0.675 120.519 119.914 -0.115 0.000 2.350 87 V HA 0.268 4.389 4.120 0.001 0.000 0.276 87 V C 0.045 176.139 176.094 0.001 0.000 1.028 87 V CA -0.567 61.614 62.300 -0.199 0.000 0.860 87 V CB 0.917 32.634 31.823 -0.178 0.000 0.990 87 V HN 0.558 nan 8.190 nan 0.000 0.453 88 L N 9.189 130.481 121.223 0.114 0.000 2.380 88 L HA 0.506 4.846 4.340 0.001 0.000 0.273 88 L C -2.200 174.915 176.870 0.408 0.000 1.138 88 L CA -1.171 53.834 54.840 0.275 0.000 0.832 88 L CB 0.820 43.087 42.059 0.346 0.000 1.124 88 L HN 0.398 nan 8.230 nan 0.000 0.454 89 P HA 0.061 nan 4.420 nan 0.000 0.264 89 P C 0.050 177.440 177.300 0.150 0.000 1.193 89 P CA 0.219 63.428 63.100 0.183 0.000 0.763 89 P CB 0.820 32.582 31.700 0.104 0.000 0.810 90 A N 4.794 127.650 122.820 0.061 0.000 1.958 90 A HA -0.294 4.026 4.320 0.001 0.000 0.221 90 A C 1.870 179.420 177.584 -0.058 0.000 1.178 90 A CA 1.869 53.845 52.037 -0.102 0.000 0.642 90 A CB -0.996 17.896 19.000 -0.179 0.000 0.816 90 A HN 0.538 nan 8.150 nan 0.000 0.453 91 K N -0.399 119.993 120.400 -0.013 0.000 2.160 91 K HA -0.152 4.169 4.320 0.001 0.000 0.206 91 K C 0.530 177.135 176.600 0.008 0.000 1.047 91 K CA 1.452 57.734 56.287 -0.007 0.000 0.930 91 K CB -0.150 32.356 32.500 0.010 0.000 0.720 91 K HN 0.452 nan 8.250 nan 0.000 0.450 92 D N 0.175 120.597 120.400 0.038 0.000 2.328 92 D HA -0.005 4.636 4.640 0.001 0.000 0.221 92 D C 1.327 177.669 176.300 0.070 0.000 1.072 92 D CA 0.097 54.132 54.000 0.059 0.000 0.850 92 D CB 0.123 40.973 40.800 0.082 0.000 0.922 92 D HN 0.048 nan 8.370 nan 0.000 0.516 93 I N 1.511 122.105 120.570 0.040 0.000 2.264 93 I HA -0.270 3.900 4.170 0.001 0.000 0.248 93 I C 1.372 177.509 176.117 0.033 0.000 1.111 93 I CA 1.523 62.846 61.300 0.039 0.000 1.382 93 I CB 0.045 38.016 38.000 -0.048 0.000 1.060 93 I HN -0.171 nan 8.210 nan 0.000 0.418 94 D N 0.368 120.774 120.400 0.011 0.000 2.144 94 D HA -0.167 4.474 4.640 0.001 0.000 0.199 94 D C 2.121 178.438 176.300 0.029 0.000 0.984 94 D CA 0.905 54.907 54.000 0.003 0.000 0.834 94 D CB -0.195 40.599 40.800 -0.009 0.000 0.955 94 D HN 0.267 nan 8.370 nan 0.000 0.465 95 K N 0.557 120.999 120.400 0.071 0.000 2.211 95 K HA 0.036 4.356 4.320 0.001 0.000 0.203 95 K C 1.917 178.638 176.600 0.201 0.000 1.050 95 K CA 0.635 57.009 56.287 0.145 0.000 0.945 95 K CB -0.174 32.428 32.500 0.171 0.000 0.732 95 K HN 0.074 nan 8.250 nan 0.000 0.451 96 A N 1.214 124.125 122.820 0.151 0.000 1.897 96 A HA -0.072 4.249 4.320 0.001 0.000 0.215 96 A C 2.233 179.894 177.584 0.130 0.000 1.181 96 A CA 0.919 53.057 52.037 0.168 0.000 0.620 96 A CB -0.421 18.684 19.000 0.175 0.000 0.821 96 A HN 0.161 nan 8.150 nan 0.000 0.443 97 I N -0.600 120.005 120.570 0.060 0.000 2.142 97 I HA -0.320 3.851 4.170 0.001 0.000 0.240 97 I C 2.801 178.895 176.117 -0.039 0.000 1.078 97 I CA 1.838 63.127 61.300 -0.018 0.000 1.343 97 I CB -0.502 37.467 38.000 -0.052 0.000 1.046 97 I HN 0.512 nan 8.210 nan 0.000 0.405 98 Q N 0.831 120.597 119.800 -0.056 0.000 2.062 98 Q HA -0.285 4.055 4.340 0.001 0.000 0.209 98 Q C 1.728 177.613 176.000 -0.191 0.000 0.996 98 Q CA 2.117 57.827 55.803 -0.156 0.000 0.859 98 Q CB -0.167 28.423 28.738 -0.248 0.000 0.920 98 Q HN 0.616 nan 8.270 nan 0.000 0.415 99 H N -0.470 118.626 119.070 0.043 0.000 2.543 99 H HA 0.214 4.771 4.556 0.001 0.000 0.269 99 H C -0.234 175.158 175.328 0.105 0.000 1.005 99 H CA 0.291 56.377 56.048 0.063 0.000 1.146 99 H CB 0.171 29.969 29.762 0.060 0.000 1.353 99 H HN 0.235 nan 8.280 nan 0.000 0.595 100 R N -0.748 119.870 120.500 0.197 0.000 3.422 100 R HA -0.126 4.214 4.340 0.001 0.000 0.267 100 R C -1.157 175.388 176.300 0.408 0.000 1.074 100 R CA 0.254 56.550 56.100 0.327 0.000 0.718 100 R CB -2.489 28.013 30.300 0.338 0.000 1.157 100 R HN 0.049 nan 8.270 nan 0.000 0.440 101 V N 0.675 120.782 119.914 0.322 0.000 2.398 101 V HA 0.638 4.759 4.120 0.001 0.000 0.286 101 V C 0.945 177.238 176.094 0.331 0.000 1.026 101 V CA -0.300 62.163 62.300 0.273 0.000 0.868 101 V CB 1.686 33.624 31.823 0.192 0.000 0.982 101 V HN 0.434 nan 8.190 nan 0.000 0.443 102 A N 6.121 129.137 122.820 0.326 0.000 2.366 102 A HA 0.796 5.116 4.320 0.001 0.000 0.249 102 A C -0.495 177.242 177.584 0.254 0.000 1.084 102 A CA -0.168 52.098 52.037 0.382 0.000 0.794 102 A CB 0.366 19.580 19.000 0.356 0.000 1.034 102 A HN 0.790 nan 8.150 nan 0.000 0.491 103 L N 0.082 121.482 121.223 0.295 0.000 2.371 103 L HA 0.425 4.765 4.340 0.001 0.000 0.262 103 L C -0.133 176.834 176.870 0.161 0.000 1.006 103 L CA -0.714 54.243 54.840 0.195 0.000 0.818 103 L CB 2.502 44.722 42.059 0.269 0.000 1.354 103 L HN 0.671 nan 8.230 nan 0.000 0.415 104 T N 1.436 115.995 114.554 0.008 0.000 2.817 104 T HA 0.338 4.689 4.350 0.001 0.000 0.293 104 T C -0.172 174.347 174.700 -0.302 0.000 0.964 104 T CA -0.279 61.843 62.100 0.038 0.000 1.085 104 T CB 1.267 70.191 68.868 0.094 0.000 0.921 104 T HN 0.198 nan 8.240 nan 0.000 0.502 105 V N 7.800 127.661 119.914 -0.088 0.000 2.318 105 V HA 0.235 4.356 4.120 0.001 0.000 0.271 105 V C -1.259 174.777 176.094 -0.097 0.000 1.030 105 V CA -1.438 60.773 62.300 -0.148 0.000 0.844 105 V CB 1.256 33.202 31.823 0.205 0.000 1.015 105 V HN 0.742 nan 8.190 nan 0.000 0.460 106 P HA 0.055 nan 4.420 nan 0.000 0.234 106 P C 0.376 177.673 177.300 -0.005 0.000 1.175 106 P CA 0.619 63.648 63.100 -0.118 0.000 0.801 106 P CB 0.822 32.419 31.700 -0.171 0.000 0.891 107 S N -2.292 113.464 115.700 0.093 0.000 2.625 107 S HA 0.384 4.855 4.470 0.001 0.000 0.271 107 S C 0.738 175.458 174.600 0.200 0.000 1.161 107 S CA -0.760 57.521 58.200 0.135 0.000 0.820 107 S CB 2.095 65.375 63.200 0.133 0.000 1.137 107 S HN -0.175 nan 8.310 nan 0.000 0.470 108 K N 0.250 120.737 120.400 0.146 0.000 2.057 108 K HA -0.116 4.204 4.320 0.001 0.000 0.206 108 K C 1.822 178.501 176.600 0.132 0.000 1.050 108 K CA 1.801 58.167 56.287 0.132 0.000 0.935 108 K CB -0.406 32.145 32.500 0.086 0.000 0.715 108 K HN 0.625 nan 8.250 nan 0.000 0.439 109 Q N -0.341 119.533 119.800 0.123 0.000 2.112 109 Q HA -0.208 4.133 4.340 0.001 0.000 0.206 109 Q C 1.598 177.664 176.000 0.110 0.000 0.987 109 Q CA 2.153 58.014 55.803 0.096 0.000 0.858 109 Q CB -0.587 28.206 28.738 0.093 0.000 0.905 109 Q HN 0.510 nan 8.270 nan 0.000 0.420 110 W N 0.696 122.011 121.300 0.025 0.000 2.354 110 W HA -0.198 4.463 4.660 0.001 0.000 0.315 110 W C 1.796 178.330 176.519 0.025 0.000 1.206 110 W CA 1.288 58.650 57.345 0.028 0.000 1.290 110 W CB -0.479 29.005 29.460 0.039 0.000 1.152 110 W HN 0.235 nan 8.180 nan 0.000 0.489 111 L N 1.875 123.250 121.223 0.254 0.000 2.013 111 L HA -0.219 4.122 4.340 0.001 0.000 0.212 111 L C 2.279 179.040 176.870 -0.182 0.000 1.073 111 L CA 2.362 57.214 54.840 0.020 0.000 0.753 111 L CB -1.104 41.080 42.059 0.207 0.000 0.890 111 L HN -0.027 nan 8.230 nan 0.000 0.432 112 K N -0.633 119.717 120.400 -0.084 0.000 2.097 112 K HA -0.239 4.081 4.320 0.001 0.000 0.206 112 K C 2.080 178.581 176.600 -0.165 0.000 1.049 112 K CA 1.751 57.983 56.287 -0.093 0.000 0.933 112 K CB -0.172 32.312 32.500 -0.026 0.000 0.717 112 K HN 0.527 nan 8.250 nan 0.000 0.442 113 E N 0.567 120.637 120.200 -0.216 0.000 2.152 113 E HA -0.108 4.243 4.350 0.001 0.000 0.192 113 E C 1.820 178.208 176.600 -0.353 0.000 0.983 113 E CA 0.850 57.106 56.400 -0.239 0.000 0.818 113 E CB 0.033 29.617 29.700 -0.193 0.000 0.758 113 E HN 0.299 nan 8.360 nan 0.000 0.467 114 A N 1.113 123.579 122.820 -0.590 0.000 1.898 114 A HA -0.130 4.190 4.320 0.001 0.000 0.216 114 A C 2.050 179.402 177.584 -0.387 0.000 1.181 114 A CA 1.166 52.819 52.037 -0.640 0.000 0.620 114 A CB -0.460 17.844 19.000 -1.160 0.000 0.819 114 A HN 0.322 nan 8.150 nan 0.000 0.442 115 I N 0.297 120.655 120.570 -0.353 0.000 2.163 115 I HA -0.229 3.942 4.170 0.001 0.000 0.243 115 I C 2.133 178.107 176.117 -0.239 0.000 1.085 115 I CA 1.611 62.715 61.300 -0.325 0.000 1.347 115 I CB -1.328 36.444 38.000 -0.380 0.000 1.044 115 I HN 0.340 nan 8.210 nan 0.000 0.408 116 K N 0.557 120.843 120.400 -0.190 0.000 2.281 116 K HA -0.172 4.148 4.320 0.001 0.000 0.203 116 K C 1.327 177.859 176.600 -0.115 0.000 1.046 116 K CA 1.376 57.587 56.287 -0.127 0.000 0.938 116 K CB -0.248 32.191 32.500 -0.101 0.000 0.737 116 K HN 0.385 nan 8.250 nan 0.000 0.458 117 N N 0.214 118.830 118.700 -0.140 0.000 2.336 117 N HA 0.109 4.850 4.740 0.001 0.000 0.189 117 N C -0.260 175.192 175.510 -0.097 0.000 1.113 117 N CA 0.118 53.104 53.050 -0.107 0.000 0.858 117 N CB 0.393 38.815 38.487 -0.108 0.000 0.970 117 N HN 0.038 nan 8.380 nan 0.000 0.471 118 I N 1.796 122.294 120.570 -0.120 0.000 2.389 118 I HA 0.005 4.175 4.170 0.001 0.000 0.295 118 I C 0.768 176.841 176.117 -0.074 0.000 1.117 118 I CA -0.348 60.890 61.300 -0.103 0.000 1.317 118 I CB -0.138 37.781 38.000 -0.136 0.000 1.431 118 I HN 0.170 nan 8.210 nan 0.000 0.521 119 S N 4.340 120.008 115.700 -0.054 0.000 2.640 119 S HA 0.281 4.751 4.470 0.001 0.000 0.262 119 S C 1.228 175.806 174.600 -0.037 0.000 1.232 119 S CA -0.112 58.065 58.200 -0.039 0.000 0.988 119 S CB 1.305 64.487 63.200 -0.030 0.000 1.034 119 S HN 0.682 nan 8.310 nan 0.000 0.569 120 G N -0.981 107.803 108.800 -0.027 0.000 3.189 120 G HA2 0.181 4.142 3.960 0.001 0.000 0.225 120 G HA3 0.181 4.142 3.960 0.001 0.000 0.225 120 G C 0.835 175.719 174.900 -0.027 0.000 1.159 120 G CA -0.283 44.802 45.100 -0.025 0.000 0.763 120 G HN 0.781 nan 8.290 nan 0.000 0.549 121 E N -0.302 119.881 120.200 -0.028 0.000 2.153 121 E HA -0.060 4.291 4.350 0.001 0.000 0.194 121 E C 0.533 177.111 176.600 -0.037 0.000 0.988 121 E CA 0.614 56.996 56.400 -0.029 0.000 0.811 121 E CB 0.142 29.826 29.700 -0.026 0.000 0.746 121 E HN 0.199 nan 8.360 nan 0.000 0.466 122 Q N 0.496 120.270 119.800 -0.043 0.000 2.431 122 Q HA 0.058 4.399 4.340 0.001 0.000 0.249 122 Q C -0.207 175.758 176.000 -0.059 0.000 1.025 122 Q CA -0.018 55.752 55.803 -0.054 0.000 0.835 122 Q CB 1.074 29.779 28.738 -0.055 0.000 1.207 122 Q HN 0.279 nan 8.270 nan 0.000 0.490 123 E N 0.901 121.067 120.200 -0.058 0.000 2.481 123 E HA 0.134 4.485 4.350 0.001 0.000 0.198 123 E C -0.309 176.244 176.600 -0.078 0.000 1.027 123 E CA 0.014 56.380 56.400 -0.056 0.000 0.900 123 E CB 0.450 30.126 29.700 -0.039 0.000 0.993 123 E HN 0.225 nan 8.360 nan 0.000 0.482 124 K N 1.420 121.757 120.400 -0.105 0.000 2.132 124 K HA 0.161 4.481 4.320 0.001 0.000 0.240 124 K C 0.334 176.794 176.600 -0.233 0.000 1.036 124 K CA -0.472 55.721 56.287 -0.156 0.000 0.888 124 K CB 0.523 32.922 32.500 -0.170 0.000 1.071 124 K HN -0.148 nan 8.250 nan 0.000 0.502 125 K N 1.160 121.330 120.400 -0.382 0.000 2.258 125 K HA 0.096 4.417 4.320 0.001 0.000 0.264 125 K C -0.352 175.894 176.600 -0.591 0.000 1.007 125 K CA -0.428 55.564 56.287 -0.491 0.000 0.941 125 K CB 0.420 32.522 32.500 -0.663 0.000 0.966 125 K HN 0.265 nan 8.250 nan 0.000 0.480 126 L N 3.934 124.952 121.223 -0.342 0.000 2.283 126 L HA 0.279 4.620 4.340 0.001 0.000 0.281 126 L C -1.029 175.831 176.870 -0.016 0.000 1.033 126 L CA -0.335 54.414 54.840 -0.152 0.000 0.848 126 L CB 0.291 42.336 42.059 -0.024 0.000 1.226 126 L HN 0.393 nan 8.230 nan 0.000 0.429 127 W N 6.778 128.187 121.300 0.181 0.000 2.266 127 W HA 0.369 5.029 4.660 0.001 0.000 0.317 127 W C -0.605 176.101 176.519 0.311 0.000 1.310 127 W CA -0.582 56.904 57.345 0.234 0.000 1.207 127 W CB 0.780 30.381 29.460 0.235 0.000 1.199 127 W HN 0.371 nan 8.180 nan 0.000 0.544 128 L N 4.052 125.615 121.223 0.566 0.000 2.362 128 L HA 0.392 4.733 4.340 0.001 0.000 0.275 128 L C -0.034 177.170 176.870 0.557 0.000 0.998 128 L CA -0.776 54.381 54.840 0.528 0.000 0.820 128 L CB 2.043 44.367 42.059 0.441 0.000 1.270 128 L HN 0.321 nan 8.230 nan 0.000 0.415 129 H N 4.298 123.615 119.070 0.412 0.000 2.511 129 H HA 0.453 5.010 4.556 0.001 0.000 0.328 129 H C -0.598 175.041 175.328 0.519 0.000 1.044 129 H CA -0.677 55.662 56.048 0.485 0.000 1.212 129 H CB 2.521 32.524 29.762 0.402 0.000 1.428 129 H HN 0.397 nan 8.280 nan 0.000 0.483 130 I N 3.316 124.250 120.570 0.607 0.000 2.371 130 I HA 0.077 4.248 4.170 0.001 0.000 0.290 130 I C 0.453 176.662 176.117 0.153 0.000 1.028 130 I CA -0.134 61.401 61.300 0.391 0.000 1.345 130 I CB 0.911 39.172 38.000 0.436 0.000 1.407 130 I HN 0.310 nan 8.210 nan 0.000 0.501 131 K N 7.434 127.757 120.400 -0.128 0.000 2.201 131 K HA 0.550 4.871 4.320 0.001 0.000 0.278 131 K C -1.185 175.202 176.600 -0.356 0.000 1.027 131 K CA -0.506 55.380 56.287 -0.669 0.000 0.909 131 K CB 0.864 32.968 32.500 -0.659 0.000 1.062 131 K HN 0.549 nan 8.250 nan 0.000 0.465 132 L N 2.908 123.911 121.223 -0.367 0.000 2.325 132 L HA 0.301 4.642 4.340 0.001 0.000 0.278 132 L C -0.357 176.405 176.870 -0.180 0.000 1.023 132 L CA -1.034 53.683 54.840 -0.205 0.000 0.811 132 L CB 1.598 43.592 42.059 -0.107 0.000 1.249 132 L HN 0.689 nan 8.230 nan 0.000 0.431 133 D N 0.898 121.231 120.400 -0.111 0.000 2.317 133 D HA 0.205 4.846 4.640 0.001 0.000 0.234 133 D C 0.623 176.904 176.300 -0.031 0.000 1.112 133 D CA -0.269 53.688 54.000 -0.072 0.000 0.840 133 D CB 1.573 42.343 40.800 -0.050 0.000 1.078 133 D HN 0.660 nan 8.370 nan 0.000 0.486 134 T N 0.053 114.601 114.554 -0.009 0.000 2.959 134 T HA 0.415 4.766 4.350 0.001 0.000 0.254 134 T C 0.938 175.667 174.700 0.048 0.000 1.003 134 T CA 0.391 62.513 62.100 0.036 0.000 0.950 134 T CB 0.720 69.638 68.868 0.083 0.000 1.090 134 T HN 0.341 nan 8.240 nan 0.000 0.503 135 G N 1.295 110.121 108.800 0.043 0.000 3.418 135 G HA2 0.482 4.443 3.960 0.001 0.000 0.179 135 G HA3 0.482 4.443 3.960 0.001 0.000 0.179 135 G C -0.560 174.358 174.900 0.030 0.000 1.212 135 G CA -0.935 44.192 45.100 0.046 0.000 0.935 135 G HN 0.304 nan 8.290 nan 0.000 0.716 136 M N 2.788 122.409 119.600 0.035 0.000 2.921 136 M HA 0.179 4.659 4.480 0.001 0.000 0.319 136 M C 0.970 177.282 176.300 0.019 0.000 1.710 136 M CA -0.015 55.300 55.300 0.025 0.000 1.471 136 M CB -0.452 32.166 32.600 0.031 0.000 1.832 136 M HN 0.368 nan 8.290 nan 0.000 0.467 137 G N 3.722 112.527 108.800 0.009 0.000 2.335 137 G HA2 0.158 4.119 3.960 0.001 0.000 0.268 137 G HA3 0.158 4.119 3.960 0.001 0.000 0.268 137 G C 0.475 175.372 174.900 -0.005 0.000 1.228 137 G CA -0.343 44.756 45.100 -0.001 0.000 0.968 137 G HN 0.771 nan 8.290 nan 0.000 0.459 138 R N 1.449 121.940 120.500 -0.014 0.000 1.963 138 R HA 0.322 4.662 4.340 0.001 0.000 0.144 138 R C -0.259 176.022 176.300 -0.032 0.000 2.032 138 R CA -0.510 55.578 56.100 -0.020 0.000 1.626 138 R CB -0.145 30.142 30.300 -0.022 0.000 1.334 138 R HN 0.425 nan 8.270 nan 0.000 0.480 139 L N 0.246 121.439 121.223 -0.051 0.000 2.334 139 L HA 0.596 4.936 4.340 0.001 0.000 0.275 139 L C -0.226 176.589 176.870 -0.093 0.000 1.036 139 L CA 0.625 55.425 54.840 -0.066 0.000 0.807 139 L CB 1.695 43.706 42.059 -0.080 0.000 1.231 139 L HN 0.638 nan 8.230 nan 0.000 0.438 140 G N 3.365 112.112 108.800 -0.089 0.000 2.392 140 G HA2 -0.006 3.954 3.960 0.001 0.000 0.677 140 G HA3 -0.006 3.954 3.960 0.001 0.000 0.677 140 G C -1.269 173.594 174.900 -0.061 0.000 1.334 140 G CA -0.778 44.255 45.100 -0.112 0.000 0.961 140 G HN 0.626 nan 8.290 nan 0.000 0.616 141 I N 0.709 121.246 120.570 -0.056 0.000 2.395 141 I HA 0.328 4.499 4.170 0.001 0.000 0.289 141 I C 1.425 177.520 176.117 -0.036 0.000 1.023 141 I CA -0.323 60.968 61.300 -0.015 0.000 1.350 141 I CB 1.743 39.763 38.000 0.033 0.000 1.409 141 I HN 0.734 nan 8.210 nan 0.000 0.507 142 K N 3.873 124.267 120.400 -0.011 0.000 2.244 142 K HA 0.006 4.327 4.320 0.001 0.000 0.200 142 K C 0.153 176.751 176.600 -0.003 0.000 1.052 142 K CA 0.369 56.649 56.287 -0.012 0.000 0.980 142 K CB 0.380 32.878 32.500 -0.003 0.000 0.838 142 K HN 0.742 nan 8.250 nan 0.000 0.481 143 D N -0.149 120.261 120.400 0.017 0.000 2.163 143 D HA -0.037 4.604 4.640 0.001 0.000 0.248 143 D C 0.778 177.116 176.300 0.064 0.000 1.035 143 D CA -0.209 53.810 54.000 0.031 0.000 0.872 143 D CB 1.839 42.659 40.800 0.033 0.000 1.183 143 D HN 0.084 nan 8.370 nan 0.000 0.445 144 T N -0.195 114.401 114.554 0.071 0.000 2.867 144 T HA -0.229 4.122 4.350 0.001 0.000 0.268 144 T C 1.598 176.391 174.700 0.156 0.000 1.057 144 T CA 1.423 63.611 62.100 0.146 0.000 1.136 144 T CB -0.180 68.757 68.868 0.115 0.000 0.874 144 T HN 0.506 nan 8.240 nan 0.000 0.466 145 K N 0.694 121.146 120.400 0.087 0.000 2.009 145 K HA -0.151 4.170 4.320 0.001 0.000 0.210 145 K C 2.339 178.974 176.600 0.059 0.000 1.049 145 K CA 2.049 58.370 56.287 0.057 0.000 0.929 145 K CB -0.727 31.796 32.500 0.038 0.000 0.714 145 K HN 0.409 nan 8.250 nan 0.000 0.440 146 T N 0.383 114.981 114.554 0.074 0.000 2.803 146 T HA -0.187 4.164 4.350 0.001 0.000 0.269 146 T C 1.468 176.230 174.700 0.104 0.000 1.052 146 T CA 1.407 63.551 62.100 0.073 0.000 1.136 146 T CB -0.456 68.457 68.868 0.075 0.000 0.864 146 T HN 0.368 nan 8.240 nan 0.000 0.467 147 Y N 2.181 122.473 120.300 -0.013 0.000 2.145 147 Y HA -0.156 4.395 4.550 0.001 0.000 0.286 147 Y C 2.423 178.285 175.900 -0.064 0.000 1.145 147 Y CA 1.228 59.309 58.100 -0.032 0.000 1.148 147 Y CB -0.614 37.836 38.460 -0.018 0.000 0.981 147 Y HN 0.247 nan 8.280 nan 0.000 0.507 148 Q N -0.061 119.648 119.800 -0.152 0.000 2.124 148 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 148 Q C 2.072 177.968 176.000 -0.173 0.000 0.977 148 Q CA 1.823 57.478 55.803 -0.245 0.000 0.850 148 Q CB -0.200 28.472 28.738 -0.110 0.000 0.901 148 Q HN 0.631 nan 8.270 nan 0.000 0.429 149 E N 0.043 120.194 120.200 -0.082 0.000 2.110 149 E HA -0.145 4.206 4.350 0.001 0.000 0.193 149 E C 2.043 178.610 176.600 -0.055 0.000 0.988 149 E CA 1.179 57.550 56.400 -0.049 0.000 0.804 149 E CB 0.102 29.798 29.700 -0.007 0.000 0.745 149 E HN 0.137 nan 8.360 nan 0.000 0.458 150 V N 1.305 121.179 119.914 -0.066 0.000 2.379 150 V HA -0.220 3.901 4.120 0.001 0.000 0.245 150 V C 2.219 178.231 176.094 -0.137 0.000 1.044 150 V CA 1.287 63.559 62.300 -0.047 0.000 1.036 150 V CB -0.319 31.510 31.823 0.011 0.000 0.664 150 V HN 0.256 nan 8.190 nan 0.000 0.453 151 I N 0.331 120.712 120.570 -0.315 0.000 2.208 151 I HA -0.240 3.931 4.170 0.001 0.000 0.245 151 I C 2.750 178.750 176.117 -0.196 0.000 1.097 151 I CA 1.872 62.916 61.300 -0.426 0.000 1.363 151 I CB -0.411 37.201 38.000 -0.647 0.000 1.051 151 I HN 0.410 nan 8.210 nan 0.000 0.413 152 E N 1.736 121.848 120.200 -0.146 0.000 2.153 152 E HA -0.223 4.128 4.350 0.001 0.000 0.194 152 E C 2.145 178.730 176.600 -0.025 0.000 0.988 152 E CA 1.498 57.854 56.400 -0.074 0.000 0.811 152 E CB -0.131 29.531 29.700 -0.065 0.000 0.746 152 E HN 0.545 nan 8.360 nan 0.000 0.466 153 I N 0.617 121.187 120.570 -0.000 0.000 2.252 153 I HA -0.240 3.931 4.170 0.001 0.000 0.245 153 I C 2.626 178.836 176.117 0.155 0.000 1.102 153 I CA 0.744 62.092 61.300 0.081 0.000 1.385 153 I CB -0.235 37.821 38.000 0.093 0.000 1.064 153 I HN 0.074 nan 8.210 nan 0.000 0.414 154 I N 0.499 121.129 120.570 0.099 0.000 2.264 154 I HA -0.324 3.846 4.170 0.001 0.000 0.248 154 I C 2.254 178.455 176.117 0.140 0.000 1.111 154 I CA 1.508 62.890 61.300 0.138 0.000 1.382 154 I CB -0.338 37.714 38.000 0.088 0.000 1.060 154 I HN 0.333 nan 8.210 nan 0.000 0.418 155 Q N 0.144 119.984 119.800 0.067 0.000 2.488 155 Q HA -0.138 4.203 4.340 0.001 0.000 0.211 155 Q C 1.906 177.907 176.000 0.001 0.000 0.967 155 Q CA 0.589 56.418 55.803 0.044 0.000 0.926 155 Q CB 0.116 28.864 28.738 0.016 0.000 0.992 155 Q HN 0.569 nan 8.270 nan 0.000 0.506 156 Q N -0.576 119.205 119.800 -0.032 0.000 2.269 156 Q HA -0.025 4.316 4.340 0.001 0.000 0.201 156 Q C -0.142 175.638 176.000 -0.368 0.000 0.946 156 Q CA 0.800 56.461 55.803 -0.237 0.000 0.877 156 Q CB 0.294 28.778 28.738 -0.423 0.000 0.963 156 Q HN 0.406 nan 8.270 nan 0.000 0.472 157 Y N 0.697 121.000 120.300 0.005 0.000 2.328 157 Y HA 0.209 4.760 4.550 0.001 0.000 0.337 157 Y C 1.220 177.126 175.900 0.011 0.000 0.966 157 Y CA -0.637 57.465 58.100 0.003 0.000 1.136 157 Y CB 1.282 39.742 38.460 -0.001 0.000 1.170 157 Y HN -0.055 nan 8.280 nan 0.000 0.470 158 E N 1.491 121.764 120.200 0.122 0.000 2.204 158 E HA -0.254 4.097 4.350 0.001 0.000 0.194 158 E C 1.611 178.255 176.600 0.074 0.000 0.989 158 E CA 0.921 57.368 56.400 0.079 0.000 0.824 158 E CB 0.215 29.942 29.700 0.045 0.000 0.756 158 E HN 0.752 nan 8.360 nan 0.000 0.477 159 Q N 0.387 120.237 119.800 0.083 0.000 2.297 159 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 159 Q C -0.257 175.742 176.000 -0.001 0.000 0.962 159 Q CA 0.365 56.177 55.803 0.016 0.000 0.879 159 Q CB 0.335 29.073 28.738 -0.000 0.000 0.947 159 Q HN 0.034 nan 8.270 nan 0.000 0.462 160 L N 1.125 122.390 121.223 0.071 0.000 2.264 160 L HA 0.317 4.658 4.340 0.001 0.000 0.289 160 L C -0.786 176.174 176.870 0.150 0.000 1.044 160 L CA -0.263 54.633 54.840 0.093 0.000 0.807 160 L CB 1.653 43.780 42.059 0.114 0.000 1.192 160 L HN -0.156 nan 8.230 nan 0.000 0.425 161 V N 3.877 123.906 119.914 0.192 0.000 2.459 161 V HA 0.303 4.424 4.120 0.001 0.000 0.295 161 V C -0.309 176.020 176.094 0.392 0.000 1.029 161 V CA -0.663 61.808 62.300 0.286 0.000 0.874 161 V CB 1.629 33.672 31.823 0.367 0.000 0.985 161 V HN 0.483 nan 8.190 nan 0.000 0.438 162 F N 4.449 124.503 119.950 0.173 0.000 2.566 162 F HA 0.286 4.814 4.527 0.002 0.000 0.349 162 F C 1.188 177.068 175.800 0.133 0.000 1.245 162 F CA -0.493 57.596 58.000 0.148 0.000 1.169 162 F CB 0.161 39.218 39.000 0.095 0.000 1.470 162 F HN 0.783 nan 8.300 nan 0.000 0.634 163 E N 2.626 122.905 120.200 0.132 0.000 2.190 163 E HA 0.246 4.597 4.350 0.001 0.000 0.191 163 E C 0.736 177.131 176.600 -0.342 0.000 0.978 163 E CA 0.569 56.936 56.400 -0.055 0.000 0.839 163 E CB 0.192 29.980 29.700 0.146 0.000 0.787 163 E HN 0.723 nan 8.360 nan 0.000 0.473 164 G N -0.303 108.210 108.800 -0.478 0.000 2.682 164 G HA2 0.501 4.462 3.960 0.001 0.000 0.290 164 G HA3 0.501 4.462 3.960 0.001 0.000 0.290 164 G C -1.897 173.131 174.900 0.213 0.000 1.425 164 G CA -0.326 44.605 45.100 -0.281 0.000 0.807 164 G HN 0.088 nan 8.290 nan 0.000 0.482 165 V N 0.362 120.495 119.914 0.365 0.000 2.851 165 V HA 0.867 4.987 4.120 0.001 0.000 0.307 165 V C -1.549 174.799 176.094 0.423 0.000 1.129 165 V CA -0.832 61.758 62.300 0.483 0.000 0.932 165 V CB 1.324 33.431 31.823 0.473 0.000 1.024 165 V HN 1.344 nan 8.190 nan 0.000 0.426 166 F N 2.947 122.927 119.950 0.049 0.000 2.711 166 F HA 0.925 5.453 4.527 0.002 0.000 0.313 166 F C -0.814 174.837 175.800 -0.248 0.000 1.141 166 F CA -0.426 57.404 58.000 -0.282 0.000 0.941 166 F CB 1.970 40.387 39.000 -0.972 0.000 1.349 166 F HN 0.597 nan 8.300 nan 0.000 0.464 167 T N -0.519 113.677 114.554 -0.597 0.000 2.843 167 T HA 0.449 4.800 4.350 0.001 0.000 0.302 167 T C -2.386 172.031 174.700 -0.472 0.000 1.232 167 T CA -0.488 61.222 62.100 -0.650 0.000 1.009 167 T CB 1.405 69.771 68.868 -0.837 0.000 1.254 167 T HN 1.001 nan 8.240 nan 0.000 0.504 168 H N 1.027 119.833 119.070 -0.441 0.000 2.600 168 H HA 0.657 5.213 4.556 0.001 0.000 0.357 168 H C -1.236 173.940 175.328 -0.252 0.000 1.106 168 H CA -0.622 55.232 56.048 -0.324 0.000 1.193 168 H CB 0.541 30.233 29.762 -0.116 0.000 1.594 168 H HN 0.346 nan 8.280 nan 0.000 0.526 169 F N 2.634 122.329 119.950 -0.424 0.000 2.384 169 F HA 0.379 4.906 4.527 0.001 0.000 0.338 169 F C 1.268 176.932 175.800 -0.226 0.000 1.103 169 F CA -0.086 57.760 58.000 -0.256 0.000 1.157 169 F CB 1.275 40.151 39.000 -0.206 0.000 1.167 169 F HN 0.759 nan 8.300 nan 0.000 0.529 170 A N 0.829 123.729 122.820 0.133 0.000 2.095 170 A HA 0.149 4.470 4.320 0.001 0.000 0.212 170 A C 0.886 178.507 177.584 0.061 0.000 1.162 170 A CA 0.479 52.574 52.037 0.096 0.000 0.753 170 A CB -0.313 18.737 19.000 0.083 0.000 0.840 170 A HN 0.727 nan 8.150 nan 0.000 0.468 171 C N -0.998 118.326 119.300 0.040 0.000 3.214 171 C HA 0.547 5.007 4.460 0.001 0.000 0.261 171 C C 1.911 176.901 174.990 -0.000 0.000 2.279 171 C CA -0.550 58.476 59.018 0.014 0.000 1.606 171 C CB -0.538 27.195 27.740 -0.012 0.000 3.251 171 C HN 0.644 nan 8.230 nan 0.000 0.443 172 A N 1.256 124.090 122.820 0.022 0.000 2.121 172 A HA -0.136 4.185 4.320 0.001 0.000 0.218 172 A C 1.751 179.402 177.584 0.112 0.000 1.154 172 A CA 1.970 54.019 52.037 0.020 0.000 0.679 172 A CB -0.224 18.807 19.000 0.051 0.000 0.795 172 A HN 0.722 nan 8.150 nan 0.000 0.458 173 D N -0.779 119.702 120.400 0.136 0.000 2.325 173 D HA 0.081 4.721 4.640 0.001 0.000 0.234 173 D C 0.291 176.733 176.300 0.237 0.000 1.122 173 D CA 0.156 54.289 54.000 0.221 0.000 0.850 173 D CB -0.054 40.873 40.800 0.212 0.000 0.921 173 D HN 0.593 nan 8.370 nan 0.000 0.513 174 E N -0.020 120.216 120.200 0.060 0.000 2.390 174 E HA 0.377 4.727 4.350 0.001 0.000 0.277 174 E C -2.911 173.418 176.600 -0.450 0.000 0.939 174 E CA -2.344 53.893 56.400 -0.271 0.000 0.769 174 E CB 2.147 31.760 29.700 -0.145 0.000 1.251 174 E HN -0.218 nan 8.360 nan 0.000 0.450 175 P HA 0.328 nan 4.420 nan 0.000 0.269 175 P C -0.614 176.556 177.300 -0.217 0.000 1.209 175 P CA 0.322 63.142 63.100 -0.466 0.000 0.776 175 P CB 0.773 32.206 31.700 -0.445 0.000 0.876 176 G N 1.245 109.970 108.800 -0.126 0.000 2.347 176 G HA2 0.038 3.999 3.960 0.001 0.000 0.321 176 G HA3 0.038 3.999 3.960 0.001 0.000 0.321 176 G C -0.856 174.001 174.900 -0.071 0.000 1.412 176 G CA -0.591 44.456 45.100 -0.088 0.000 0.990 176 G HN 0.296 nan 8.290 nan 0.000 0.637 177 D N 0.292 120.657 120.400 -0.058 0.000 2.340 177 D HA 0.194 4.834 4.640 0.001 0.000 0.217 177 D C 2.385 178.650 176.300 -0.060 0.000 1.081 177 D CA 0.112 54.080 54.000 -0.053 0.000 0.842 177 D CB 0.259 41.039 40.800 -0.033 0.000 0.934 177 D HN 0.402 nan 8.370 nan 0.000 0.511 178 M N -0.387 119.173 119.600 -0.067 0.000 2.059 178 M HA -0.144 4.336 4.480 0.001 0.000 0.259 178 M C 2.029 178.267 176.300 -0.104 0.000 1.072 178 M CA 1.321 56.587 55.300 -0.057 0.000 1.117 178 M CB -0.507 32.068 32.600 -0.042 0.000 1.320 178 M HN -0.068 nan 8.290 nan 0.000 0.408 179 T N 0.019 114.448 114.554 -0.208 0.000 2.653 179 T HA -0.187 4.164 4.350 0.001 0.000 0.268 179 T C 1.759 176.194 174.700 -0.442 0.000 1.035 179 T CA 2.138 63.933 62.100 -0.508 0.000 1.154 179 T CB -0.500 68.005 68.868 -0.605 0.000 0.862 179 T HN 0.409 nan 8.240 nan 0.000 0.441 180 T N 0.742 115.166 114.554 -0.217 0.000 2.995 180 T HA -0.015 4.336 4.350 0.001 0.000 0.269 180 T C 1.928 176.644 174.700 0.027 0.000 1.091 180 T CA 1.059 63.122 62.100 -0.062 0.000 1.128 180 T CB -0.101 68.746 68.868 -0.034 0.000 0.891 180 T HN 0.505 nan 8.240 nan 0.000 0.492 181 E N 0.755 120.951 120.200 -0.007 0.000 2.112 181 E HA -0.059 4.292 4.350 0.001 0.000 0.190 181 E C 2.277 178.916 176.600 0.066 0.000 0.979 181 E CA 0.752 57.166 56.400 0.022 0.000 0.814 181 E CB 0.101 29.803 29.700 0.004 0.000 0.762 181 E HN 0.493 nan 8.360 nan 0.000 0.460 182 Q N -0.721 119.138 119.800 0.098 0.000 2.079 182 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 182 Q C 1.901 178.103 176.000 0.337 0.000 0.974 182 Q CA 1.346 57.279 55.803 0.217 0.000 0.840 182 Q CB -0.288 28.659 28.738 0.349 0.000 0.898 182 Q HN 0.372 nan 8.270 nan 0.000 0.430 183 Y N 1.944 122.372 120.300 0.214 0.000 2.114 183 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 183 Y C 2.444 178.417 175.900 0.121 0.000 1.165 183 Y CA 2.150 60.402 58.100 0.253 0.000 1.148 183 Y CB -0.227 38.314 38.460 0.135 0.000 0.972 183 Y HN 0.074 nan 8.280 nan 0.000 0.504 184 Q N 0.362 120.162 119.800 0.000 0.000 2.119 184 Q HA -0.160 4.180 4.340 0.001 0.000 0.201 184 Q C 2.337 178.271 176.000 -0.110 0.000 0.972 184 Q CA 1.840 57.553 55.803 -0.150 0.000 0.847 184 Q CB -0.336 28.365 28.738 -0.063 0.000 0.903 184 Q HN 0.402 nan 8.270 nan 0.000 0.433 185 R N -0.672 119.829 120.500 0.002 0.000 2.075 185 R HA -0.098 4.243 4.340 0.001 0.000 0.232 185 R C 1.826 178.146 176.300 0.033 0.000 1.126 185 R CA 1.434 57.544 56.100 0.016 0.000 0.963 185 R CB -1.019 29.313 30.300 0.053 0.000 0.858 185 R HN 0.350 nan 8.270 nan 0.000 0.435 186 F N 1.687 121.577 119.950 -0.101 0.000 2.026 186 F HA -0.144 4.384 4.527 0.001 0.000 0.296 186 F C 1.634 177.321 175.800 -0.187 0.000 1.133 186 F CA 2.027 59.962 58.000 -0.109 0.000 1.188 186 F CB -0.410 38.578 39.000 -0.019 0.000 0.968 186 F HN -0.007 nan 8.300 nan 0.000 0.476 187 K N -0.149 119.945 120.400 -0.510 0.000 2.074 187 K HA -0.222 4.099 4.320 0.001 0.000 0.209 187 K C 1.692 178.076 176.600 -0.359 0.000 1.048 187 K CA 1.813 57.594 56.287 -0.845 0.000 0.926 187 K CB -0.575 31.148 32.500 -1.295 0.000 0.713 187 K HN 0.313 nan 8.250 nan 0.000 0.444 188 D N 0.645 120.900 120.400 -0.241 0.000 2.144 188 D HA -0.131 4.509 4.640 0.001 0.000 0.199 188 D C 1.920 178.177 176.300 -0.072 0.000 0.984 188 D CA 1.274 55.202 54.000 -0.121 0.000 0.834 188 D CB -0.088 40.662 40.800 -0.084 0.000 0.955 188 D HN 0.253 nan 8.370 nan 0.000 0.465 189 M N -0.066 119.473 119.600 -0.101 0.000 2.160 189 M HA -0.075 4.405 4.480 0.001 0.000 0.264 189 M C 2.227 178.523 176.300 -0.006 0.000 1.073 189 M CA 0.768 56.020 55.300 -0.079 0.000 1.142 189 M CB -0.073 32.410 32.600 -0.196 0.000 1.358 189 M HN -0.142 nan 8.290 nan 0.000 0.422 190 V N 0.996 120.843 119.914 -0.113 0.000 2.759 190 V HA -0.189 3.932 4.120 0.001 0.000 0.256 190 V C 1.738 177.934 176.094 0.170 0.000 1.080 190 V CA 1.280 63.615 62.300 0.059 0.000 1.101 190 V CB -0.966 30.792 31.823 -0.107 0.000 0.698 190 V HN 0.467 nan 8.190 nan 0.000 0.477 191 N N 0.036 118.804 118.700 0.114 0.000 2.446 191 N HA -0.055 4.686 4.740 0.001 0.000 0.179 191 N C 1.448 177.014 175.510 0.094 0.000 1.054 191 N CA 0.516 53.634 53.050 0.114 0.000 0.905 191 N CB 0.011 38.542 38.487 0.073 0.000 0.973 191 N HN 0.438 nan 8.380 nan 0.000 0.448 192 E N 0.502 120.765 120.200 0.105 0.000 2.416 192 E HA 0.230 4.581 4.350 0.001 0.000 0.189 192 E C -0.130 176.518 176.600 0.080 0.000 1.091 192 E CA -0.122 56.330 56.400 0.087 0.000 0.889 192 E CB 0.141 29.893 29.700 0.087 0.000 1.015 192 E HN 0.213 nan 8.360 nan 0.000 0.479 193 A N 0.503 123.380 122.820 0.096 0.000 2.586 193 A HA 0.511 4.832 4.320 0.001 0.000 0.290 193 A C -0.334 177.304 177.584 0.091 0.000 1.086 193 A CA -0.950 51.112 52.037 0.042 0.000 0.665 193 A CB 0.490 19.436 19.000 -0.090 0.000 1.279 193 A HN 0.195 nan 8.150 nan 0.000 0.423 194 I N -0.884 119.738 120.570 0.087 0.000 2.754 194 I HA 0.324 4.494 4.170 0.001 0.000 0.285 194 I C -0.020 176.200 176.117 0.172 0.000 1.166 194 I CA -0.080 61.284 61.300 0.106 0.000 1.417 194 I CB 0.294 38.349 38.000 0.091 0.000 1.382 194 I HN 0.516 nan 8.210 nan 0.000 0.588 195 K N 6.198 126.638 120.400 0.066 0.000 2.249 195 K HA 0.414 4.735 4.320 0.001 0.000 0.280 195 K C -2.143 174.362 176.600 -0.157 0.000 1.033 195 K CA -1.347 54.933 56.287 -0.012 0.000 0.946 195 K CB 0.499 32.946 32.500 -0.088 0.000 1.005 195 K HN 0.563 nan 8.250 nan 0.000 0.469 196 P HA 0.131 nan 4.420 nan 0.000 0.281 196 P C 0.081 177.152 177.300 -0.381 0.000 1.281 196 P CA -0.453 62.241 63.100 -0.676 0.000 0.811 196 P CB 0.875 31.729 31.700 -1.411 0.000 1.154 197 E N -0.420 119.564 120.200 -0.359 0.000 2.035 197 E HA -0.186 4.165 4.350 0.001 0.000 0.204 197 E C -0.019 176.309 176.600 -0.454 0.000 1.025 197 E CA 1.763 57.902 56.400 -0.436 0.000 0.835 197 E CB -0.372 28.959 29.700 -0.613 0.000 0.764 197 E HN 0.465 nan 8.360 nan 0.000 0.457 198 Y N -0.313 119.926 120.300 -0.102 0.000 2.326 198 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 198 Y C 0.078 176.066 175.900 0.145 0.000 1.023 198 Y CA -0.310 57.798 58.100 0.014 0.000 1.143 198 Y CB 0.887 39.366 38.460 0.032 0.000 1.183 198 Y HN -0.050 nan 8.280 nan 0.000 0.485 199 I N 4.817 125.582 120.570 0.324 0.000 2.439 199 I HA 0.288 4.458 4.170 0.001 0.000 0.283 199 I C -1.128 175.266 176.117 0.462 0.000 1.023 199 I CA -0.644 60.860 61.300 0.341 0.000 1.100 199 I CB 0.896 38.952 38.000 0.094 0.000 1.238 199 I HN 0.742 nan 8.210 nan 0.000 0.445 200 H N 2.955 122.224 119.070 0.332 0.000 2.667 200 H HA 0.507 5.063 4.556 0.001 0.000 0.353 200 H C 0.147 175.503 175.328 0.046 0.000 1.072 200 H CA -0.997 55.147 56.048 0.159 0.000 1.214 200 H CB 1.378 31.148 29.762 0.013 0.000 1.600 200 H HN 0.614 nan 8.280 nan 0.000 0.527 201 c N 0.571 119.136 118.600 -0.058 0.000 3.931 201 c HA 0.320 4.891 4.570 0.001 0.000 0.378 201 c C 0.193 173.967 174.090 -0.526 0.000 1.554 201 c CA -0.331 55.701 56.329 -0.495 0.000 1.926 201 c CB -0.767 41.382 42.510 -0.602 0.000 2.837 201 c HN 0.788 nan 8.230 nan 0.000 0.701 202 Q N 3.251 122.948 119.800 -0.172 0.000 2.271 202 Q HA 0.438 4.779 4.340 0.001 0.000 0.258 202 Q C -0.286 175.676 176.000 -0.064 0.000 0.936 202 Q CA -0.176 55.584 55.803 -0.073 0.000 0.909 202 Q CB 1.698 30.429 28.738 -0.011 0.000 1.253 202 Q HN 0.694 nan 8.270 nan 0.000 0.440 203 N N -0.028 118.655 118.700 -0.027 0.000 2.531 203 N HA 0.195 4.935 4.740 0.001 0.000 0.301 203 N C 0.443 175.959 175.510 0.009 0.000 1.310 203 N CA -0.533 52.524 53.050 0.012 0.000 0.949 203 N CB -0.067 38.464 38.487 0.074 0.000 1.111 203 N HN 0.296 nan 8.380 nan 0.000 0.565 204 S N -0.305 115.411 115.700 0.026 0.000 2.353 204 S HA -0.140 4.330 4.470 0.001 0.000 0.222 204 S C 1.965 176.667 174.600 0.170 0.000 1.035 204 S CA 1.724 59.948 58.200 0.040 0.000 1.025 204 S CB -0.972 62.262 63.200 0.057 0.000 0.902 204 S HN 0.740 nan 8.310 nan 0.000 0.440 205 A N 1.670 124.593 122.820 0.172 0.000 1.859 205 A HA -0.068 4.252 4.320 0.001 0.000 0.217 205 A C 2.412 180.090 177.584 0.158 0.000 1.198 205 A CA 2.087 54.230 52.037 0.176 0.000 0.629 205 A CB -1.700 17.405 19.000 0.174 0.000 0.830 205 A HN 0.546 nan 8.150 nan 0.000 0.446 206 G N -1.078 107.814 108.800 0.154 0.000 2.469 206 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 206 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 206 G C 1.796 176.782 174.900 0.142 0.000 1.136 206 G CA 1.504 46.700 45.100 0.159 0.000 0.759 206 G HN 0.525 nan 8.290 nan 0.000 0.562 207 S N 0.219 116.012 115.700 0.155 0.000 2.387 207 S HA 0.080 4.551 4.470 0.001 0.000 0.226 207 S C 2.200 177.063 174.600 0.439 0.000 1.026 207 S CA 0.562 58.904 58.200 0.237 0.000 0.972 207 S CB -0.108 63.217 63.200 0.209 0.000 0.814 207 S HN 0.299 nan 8.310 nan 0.000 0.477 208 L N 0.519 121.933 121.223 0.319 0.000 2.270 208 L HA 0.138 4.479 4.340 0.001 0.000 0.210 208 L C 1.861 178.790 176.870 0.099 0.000 1.104 208 L CA 0.700 55.646 54.840 0.177 0.000 0.804 208 L CB -0.224 41.931 42.059 0.160 0.000 0.937 208 L HN 0.260 nan 8.230 nan 0.000 0.450 209 L N -1.571 119.714 121.223 0.104 0.000 2.357 209 L HA 0.175 4.516 4.340 0.001 0.000 0.211 209 L C 0.530 177.421 176.870 0.035 0.000 1.075 209 L CA 0.324 55.191 54.840 0.046 0.000 0.830 209 L CB 0.287 42.371 42.059 0.043 0.000 0.996 209 L HN 0.187 nan 8.230 nan 0.000 0.467 210 M N -1.641 117.997 119.600 0.063 0.000 2.658 210 M HA 0.266 4.747 4.480 0.001 0.000 0.295 210 M C -0.224 176.153 176.300 0.129 0.000 1.248 210 M CA -0.639 54.681 55.300 0.032 0.000 0.843 210 M CB 2.106 34.667 32.600 -0.065 0.000 1.749 210 M HN -0.251 nan 8.290 nan 0.000 0.464 211 D N -0.075 120.384 120.400 0.098 0.000 2.269 211 D HA 0.087 4.727 4.640 0.001 0.000 0.220 211 D C 0.160 176.559 176.300 0.165 0.000 0.962 211 D CA 0.838 54.954 54.000 0.194 0.000 0.884 211 D CB 0.097 40.965 40.800 0.114 0.000 1.023 211 D HN 0.766 nan 8.370 nan 0.000 0.484 212 C N 2.498 121.829 119.300 0.050 0.000 3.442 212 C HA -0.112 4.348 4.460 0.001 0.000 0.288 212 C C 1.806 176.981 174.990 0.309 0.000 1.238 212 C CA -0.348 58.713 59.018 0.072 0.000 2.320 212 C CB -1.999 25.717 27.740 -0.040 0.000 1.459 212 C HN 0.394 nan 8.230 nan 0.000 0.544 213 Q N -0.221 119.768 119.800 0.316 0.000 2.248 213 Q HA -0.202 4.139 4.340 0.001 0.000 0.208 213 Q C 1.815 178.001 176.000 0.310 0.000 0.984 213 Q CA 1.906 57.870 55.803 0.268 0.000 0.875 213 Q CB -0.087 28.785 28.738 0.223 0.000 0.910 213 Q HN 0.924 nan 8.270 nan 0.000 0.433 214 F N 0.687 120.812 119.950 0.292 0.000 2.186 214 F HA -0.122 4.406 4.527 0.001 0.000 0.299 214 F C 0.859 176.805 175.800 0.243 0.000 1.090 214 F CA 0.484 58.623 58.000 0.232 0.000 1.307 214 F CB 0.243 39.369 39.000 0.210 0.000 1.019 214 F HN -0.082 nan 8.300 nan 0.000 0.489 215 c N 3.111 121.999 118.600 0.481 0.000 2.192 215 c HA 0.139 4.710 4.570 0.001 0.000 0.337 215 c C 1.237 175.442 174.090 0.192 0.000 1.103 215 c CA -0.521 56.027 56.329 0.364 0.000 1.581 215 c CB -1.537 41.234 42.510 0.435 0.000 2.070 215 c HN 0.545 nan 8.230 nan 0.000 0.485 216 N N 1.391 120.157 118.700 0.110 0.000 2.571 216 N HA 0.082 4.823 4.740 0.001 0.000 0.189 216 N C 0.022 175.584 175.510 0.086 0.000 1.154 216 N CA 0.493 53.586 53.050 0.070 0.000 0.907 216 N CB 0.112 38.600 38.487 0.003 0.000 0.977 216 N HN 0.675 nan 8.380 nan 0.000 0.449 217 A N 0.220 123.103 122.820 0.105 0.000 2.486 217 A HA 0.675 4.996 4.320 0.001 0.000 0.300 217 A C -0.618 176.946 177.584 -0.033 0.000 1.048 217 A CA -1.072 50.973 52.037 0.013 0.000 0.696 217 A CB 1.079 20.044 19.000 -0.059 0.000 1.278 217 A HN 0.359 nan 8.150 nan 0.000 0.405 218 I N -1.496 118.993 120.570 -0.135 0.000 2.750 218 I HA 0.771 4.942 4.170 0.001 0.000 0.308 218 I C -0.220 175.773 176.117 -0.206 0.000 1.016 218 I CA -1.013 60.183 61.300 -0.174 0.000 1.098 218 I CB 2.106 39.936 38.000 -0.282 0.000 1.279 218 I HN 0.590 nan 8.210 nan 0.000 0.454 219 R N 3.262 123.659 120.500 -0.172 0.000 2.868 219 R HA 0.381 4.722 4.340 0.001 0.000 0.289 219 R C -2.606 173.589 176.300 -0.174 0.000 1.443 219 R CA -1.577 54.427 56.100 -0.160 0.000 1.651 219 R CB 0.534 30.790 30.300 -0.073 0.000 1.242 219 R HN 0.492 nan 8.270 nan 0.000 0.621 220 P HA 0.072 nan 4.420 nan 0.000 0.271 220 P C -0.047 177.063 177.300 -0.317 0.000 1.216 220 P CA 0.241 63.021 63.100 -0.533 0.000 0.776 220 P CB 1.803 32.756 31.700 -1.245 0.000 0.881 221 G N 1.908 110.572 108.800 -0.227 0.000 2.560 221 G HA2 0.059 4.020 3.960 0.001 0.000 0.212 221 G HA3 0.059 4.020 3.960 0.001 0.000 0.212 221 G C 1.152 175.798 174.900 -0.424 0.000 2.038 221 G CA -0.255 44.772 45.100 -0.122 0.000 0.728 221 G HN 0.463 nan 8.290 nan 0.000 0.784 222 I N 1.337 121.671 120.570 -0.393 0.000 2.335 222 I HA -0.160 4.010 4.170 0.001 0.000 0.251 222 I C 2.567 178.553 176.117 -0.218 0.000 1.129 222 I CA 1.253 62.305 61.300 -0.413 0.000 1.402 222 I CB 0.168 37.899 38.000 -0.448 0.000 1.069 222 I HN 0.157 nan 8.210 nan 0.000 0.424 223 S N 0.721 116.291 115.700 -0.217 0.000 2.447 223 S HA -0.077 4.393 4.470 0.001 0.000 0.233 223 S C 1.809 176.292 174.600 -0.195 0.000 1.006 223 S CA 0.790 58.901 58.200 -0.147 0.000 0.957 223 S CB -0.187 63.079 63.200 0.110 0.000 0.773 223 S HN 0.436 nan 8.310 nan 0.000 0.507 224 L N -0.291 120.646 121.223 -0.476 0.000 2.141 224 L HA -0.092 4.249 4.340 0.001 0.000 0.209 224 L C 1.467 177.956 176.870 -0.635 0.000 1.094 224 L CA 1.267 55.760 54.840 -0.578 0.000 0.763 224 L CB -0.469 41.045 42.059 -0.909 0.000 0.908 224 L HN 0.428 nan 8.230 nan 0.000 0.437 225 Y N -0.716 119.499 120.300 -0.142 0.000 2.490 225 Y HA 0.220 4.770 4.550 0.001 0.000 0.281 225 Y C 1.699 177.319 175.900 -0.467 0.000 1.174 225 Y CA 0.300 58.320 58.100 -0.134 0.000 1.295 225 Y CB 0.269 38.736 38.460 0.012 0.000 1.062 225 Y HN 0.246 nan 8.280 nan 0.000 0.522 226 G N -0.852 107.644 108.800 -0.507 0.000 2.148 226 G HA2 -0.251 3.710 3.960 0.001 0.000 0.203 226 G HA3 -0.251 3.710 3.960 0.001 0.000 0.203 226 G C -0.638 173.653 174.900 -1.015 0.000 0.993 226 G CA -0.612 44.017 45.100 -0.785 0.000 0.661 226 G HN 0.292 nan 8.290 nan 0.000 0.518 227 Y N -0.383 119.771 120.300 -0.244 0.000 2.393 227 Y HA 0.681 5.232 4.550 0.001 0.000 0.341 227 Y C 0.457 176.205 175.900 -0.253 0.000 0.988 227 Y CA -1.731 56.243 58.100 -0.210 0.000 1.078 227 Y CB 0.943 39.316 38.460 -0.145 0.000 1.203 227 Y HN 0.151 nan 8.280 nan 0.000 0.453 228 Y N 3.866 124.216 120.300 0.083 0.000 2.411 228 Y HA 0.129 4.680 4.550 0.001 0.000 0.333 228 Y C -1.273 174.676 175.900 0.082 0.000 1.186 228 Y CA -1.654 56.486 58.100 0.066 0.000 1.381 228 Y CB 0.464 38.954 38.460 0.050 0.000 1.273 228 Y HN 0.462 nan 8.280 nan 0.000 0.546 229 P HA -0.021 nan 4.420 nan 0.000 0.237 229 P C -0.538 176.940 177.300 0.297 0.000 1.178 229 P CA 0.783 64.044 63.100 0.268 0.000 0.766 229 P CB 0.418 32.304 31.700 0.309 0.000 0.876 230 S N -2.429 113.427 115.700 0.261 0.000 2.611 230 S HA 0.228 4.698 4.470 0.001 0.000 0.270 230 S C 0.595 175.297 174.600 0.170 0.000 1.131 230 S CA -0.796 57.536 58.200 0.220 0.000 0.826 230 S CB 0.799 64.140 63.200 0.236 0.000 1.095 230 S HN -0.162 nan 8.310 nan 0.000 0.461 231 E N 0.037 120.319 120.200 0.136 0.000 2.072 231 E HA -0.108 4.243 4.350 0.001 0.000 0.191 231 E C 1.455 178.095 176.600 0.068 0.000 0.985 231 E CA 1.416 57.859 56.400 0.072 0.000 0.801 231 E CB -0.334 29.408 29.700 0.070 0.000 0.750 231 E HN 0.648 nan 8.360 nan 0.000 0.452 232 Y N 1.814 122.122 120.300 0.014 0.000 2.114 232 Y HA -0.304 4.247 4.550 0.001 0.000 0.282 232 Y C 2.109 178.009 175.900 0.000 0.000 1.165 232 Y CA 1.428 59.532 58.100 0.006 0.000 1.148 232 Y CB -0.493 37.979 38.460 0.019 0.000 0.972 232 Y HN -0.189 nan 8.280 nan 0.000 0.504 233 V N 1.035 120.879 119.914 -0.117 0.000 2.261 233 V HA -0.312 3.809 4.120 0.001 0.000 0.246 233 V C 2.537 178.516 176.094 -0.192 0.000 1.047 233 V CA 2.227 64.420 62.300 -0.178 0.000 1.015 233 V CB -0.919 30.960 31.823 0.094 0.000 0.642 233 V HN 0.453 nan 8.190 nan 0.000 0.446 234 Q N 0.320 119.987 119.800 -0.221 0.000 2.112 234 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 234 Q C 2.157 177.890 176.000 -0.445 0.000 0.987 234 Q CA 2.125 57.531 55.803 -0.662 0.000 0.858 234 Q CB -0.219 28.082 28.738 -0.728 0.000 0.905 234 Q HN 0.758 nan 8.270 nan 0.000 0.420 235 Q N -0.624 119.010 119.800 -0.276 0.000 2.432 235 Q HA -0.059 4.282 4.340 0.001 0.000 0.205 235 Q C 1.646 177.525 176.000 -0.202 0.000 0.945 235 Q CA 0.674 56.359 55.803 -0.197 0.000 0.924 235 Q CB 0.257 28.925 28.738 -0.116 0.000 1.016 235 Q HN 0.042 nan 8.270 nan 0.000 0.503 236 K N 0.777 121.004 120.400 -0.289 0.000 2.029 236 K HA -0.022 4.299 4.320 0.001 0.000 0.205 236 K C 0.705 177.200 176.600 -0.176 0.000 1.042 236 K CA 0.670 56.779 56.287 -0.296 0.000 0.949 236 K CB 0.029 32.204 32.500 -0.542 0.000 0.740 236 K HN 0.097 nan 8.250 nan 0.000 0.442 237 V N 0.440 120.267 119.914 -0.144 0.000 2.863 237 V HA 0.350 4.471 4.120 0.001 0.000 0.307 237 V C 0.298 176.362 176.094 -0.050 0.000 1.061 237 V CA -0.408 61.849 62.300 -0.072 0.000 1.024 237 V CB 1.586 33.397 31.823 -0.021 0.000 1.049 237 V HN 0.434 nan 8.190 nan 0.000 0.471 238 K N 1.593 121.974 120.400 -0.031 0.000 2.373 238 K HA 0.380 4.701 4.320 0.001 0.000 0.202 238 K C -0.116 176.501 176.600 0.027 0.000 1.025 238 K CA -0.337 55.943 56.287 -0.011 0.000 1.115 238 K CB 0.696 33.180 32.500 -0.025 0.000 0.858 238 K HN 0.463 nan 8.250 nan 0.000 0.525 239 V N 2.849 122.775 119.914 0.020 0.000 2.720 239 V HA -0.115 4.006 4.120 0.001 0.000 0.307 239 V C -0.171 175.988 176.094 0.108 0.000 1.071 239 V CA 0.285 62.588 62.300 0.004 0.000 1.199 239 V CB -0.132 31.634 31.823 -0.095 0.000 0.900 239 V HN 0.423 nan 8.190 nan 0.000 0.494 240 H N 5.253 124.307 119.070 -0.027 0.000 2.488 240 H HA 0.602 5.159 4.556 0.001 0.000 0.322 240 H C -0.705 174.568 175.328 -0.092 0.000 1.078 240 H CA -0.537 55.514 56.048 0.005 0.000 1.260 240 H CB 0.798 30.556 29.762 -0.006 0.000 1.425 240 H HN 0.533 nan 8.280 nan 0.000 0.471 241 L N 5.032 125.871 121.223 -0.639 0.000 2.325 241 L HA 0.442 4.783 4.340 0.001 0.000 0.278 241 L C -0.190 176.193 176.870 -0.812 0.000 1.023 241 L CA -0.956 53.475 54.840 -0.681 0.000 0.811 241 L CB 1.773 43.370 42.059 -0.770 0.000 1.249 241 L HN 0.577 nan 8.230 nan 0.000 0.431 242 K N 3.445 123.512 120.400 -0.554 0.000 2.281 242 K HA 0.371 4.692 4.320 0.001 0.000 0.272 242 K C -2.465 173.878 176.600 -0.430 0.000 1.048 242 K CA -1.814 54.229 56.287 -0.407 0.000 0.898 242 K CB 1.075 33.445 32.500 -0.216 0.000 1.128 242 K HN 0.182 nan 8.250 nan 0.000 0.460 243 P HA -0.100 nan 4.420 nan 0.000 0.265 243 P C 0.243 177.336 177.300 -0.344 0.000 1.187 243 P CA 0.318 63.077 63.100 -0.569 0.000 0.766 243 P CB 0.691 32.223 31.700 -0.281 0.000 0.820 244 S N 0.409 115.960 115.700 -0.247 0.000 2.540 244 S HA 0.190 4.660 4.470 0.001 0.000 0.222 244 S C 0.374 174.967 174.600 -0.012 0.000 1.008 244 S CA -0.077 58.075 58.200 -0.081 0.000 0.939 244 S CB 0.003 63.206 63.200 0.006 0.000 0.865 244 S HN 0.175 nan 8.310 nan 0.000 0.499 245 V N 1.955 121.918 119.914 0.080 0.000 2.628 245 V HA 0.519 4.640 4.120 0.001 0.000 0.306 245 V C -0.848 175.241 176.094 -0.008 0.000 1.045 245 V CA -0.569 61.754 62.300 0.038 0.000 0.905 245 V CB 1.806 33.677 31.823 0.081 0.000 0.997 245 V HN 0.397 nan 8.190 nan 0.000 0.436 246 Q N 2.893 122.656 119.800 -0.062 0.000 2.356 246 Q HA 0.607 4.948 4.340 0.001 0.000 0.270 246 Q C -1.577 174.357 176.000 -0.111 0.000 1.058 246 Q CA -0.880 54.877 55.803 -0.076 0.000 0.802 246 Q CB 3.010 31.691 28.738 -0.094 0.000 1.303 246 Q HN 0.535 nan 8.270 nan 0.000 0.444 247 L N 3.657 124.807 121.223 -0.122 0.000 2.305 247 L HA 0.594 4.935 4.340 0.001 0.000 0.284 247 L C -1.516 175.199 176.870 -0.259 0.000 1.013 247 L CA -0.100 54.633 54.840 -0.178 0.000 0.819 247 L CB 0.965 42.953 42.059 -0.117 0.000 1.227 247 L HN 0.596 nan 8.230 nan 0.000 0.417 248 I N 4.085 124.396 120.570 -0.432 0.000 2.785 248 I HA 0.865 5.036 4.170 0.001 0.000 0.302 248 I C -0.569 175.221 176.117 -0.546 0.000 1.069 248 I CA -0.663 60.330 61.300 -0.511 0.000 1.045 248 I CB 2.188 39.785 38.000 -0.672 0.000 1.236 248 I HN 0.757 nan 8.210 nan 0.000 0.429 249 A N 3.638 126.246 122.820 -0.353 0.000 2.520 249 A HA 0.686 5.007 4.320 0.001 0.000 0.298 249 A C -1.522 175.986 177.584 -0.127 0.000 1.051 249 A CA -0.738 51.159 52.037 -0.234 0.000 0.690 249 A CB 1.296 20.167 19.000 -0.215 0.000 1.281 249 A HN 0.607 nan 8.150 nan 0.000 0.402 250 N N 0.734 119.410 118.700 -0.039 0.000 2.438 250 N HA 0.410 5.151 4.740 0.001 0.000 0.282 250 N C -0.066 175.434 175.510 -0.017 0.000 1.037 250 N CA -0.355 52.695 53.050 -0.001 0.000 0.942 250 N CB 1.689 40.215 38.487 0.064 0.000 1.136 250 N HN 0.400 nan 8.380 nan 0.000 0.481 251 V N 1.939 121.838 119.914 -0.024 0.000 2.617 251 V HA -0.052 4.069 4.120 0.001 0.000 0.304 251 V C 1.681 177.766 176.094 -0.014 0.000 1.040 251 V CA 0.174 62.456 62.300 -0.031 0.000 1.149 251 V CB 0.526 32.333 31.823 -0.027 0.000 0.914 251 V HN 0.608 nan 8.190 nan 0.000 0.487 252 V N 1.096 121.000 119.914 -0.018 0.000 3.661 252 V HA 0.381 4.501 4.120 0.001 0.000 0.271 252 V C 0.285 176.377 176.094 -0.003 0.000 1.315 252 V CA 0.525 62.823 62.300 -0.003 0.000 1.072 252 V CB -0.185 31.639 31.823 0.001 0.000 0.830 252 V HN 0.910 nan 8.190 nan 0.000 0.443 253 Q N 0.444 120.237 119.800 -0.012 0.000 2.617 253 Q HA 0.511 4.852 4.340 0.001 0.000 0.270 253 Q C -1.400 174.590 176.000 -0.016 0.000 0.967 253 Q CA 0.118 55.917 55.803 -0.006 0.000 0.887 253 Q CB 2.287 31.026 28.738 0.003 0.000 1.516 253 Q HN 0.579 nan 8.270 nan 0.000 0.395 254 T N -0.267 114.283 114.554 -0.007 0.000 2.906 254 T HA 0.772 5.122 4.350 0.001 0.000 0.295 254 T C -1.108 173.595 174.700 0.004 0.000 1.061 254 T CA -0.852 61.242 62.100 -0.010 0.000 1.000 254 T CB 2.174 71.037 68.868 -0.008 0.000 1.103 254 T HN 0.540 nan 8.240 nan 0.000 0.486 255 K N 1.112 121.516 120.400 0.006 0.000 2.498 255 K HA 0.559 4.880 4.320 0.001 0.000 0.254 255 K C -1.009 175.606 176.600 0.025 0.000 0.933 255 K CA -0.665 55.635 56.287 0.022 0.000 0.806 255 K CB 2.139 34.662 32.500 0.038 0.000 1.301 255 K HN 0.945 nan 8.250 nan 0.000 0.432 256 T N 1.695 116.267 114.554 0.031 0.000 2.743 256 T HA 0.403 4.754 4.350 0.001 0.000 0.292 256 T C 0.163 174.892 174.700 0.049 0.000 0.972 256 T CA -0.818 61.304 62.100 0.036 0.000 0.967 256 T CB 0.330 69.216 68.868 0.030 0.000 0.926 256 T HN 0.358 nan 8.240 nan 0.000 0.459 257 L N 2.638 123.902 121.223 0.068 0.000 2.326 257 L HA 0.448 4.789 4.340 0.001 0.000 0.278 257 L C 0.550 177.460 176.870 0.066 0.000 1.092 257 L CA -0.841 54.049 54.840 0.083 0.000 0.810 257 L CB 1.478 43.618 42.059 0.135 0.000 1.153 257 L HN 0.642 nan 8.230 nan 0.000 0.439 258 Q N 1.502 121.333 119.800 0.051 0.000 2.212 258 Q HA 0.523 4.864 4.340 0.001 0.000 0.238 258 Q C -0.346 175.674 176.000 0.035 0.000 0.955 258 Q CA -0.439 55.386 55.803 0.038 0.000 0.906 258 Q CB 1.751 30.506 28.738 0.028 0.000 1.215 258 Q HN 0.676 nan 8.270 nan 0.000 0.478 259 A N 1.091 123.926 122.820 0.025 0.000 2.522 259 A HA 0.435 4.756 4.320 0.001 0.000 0.256 259 A C 0.994 178.581 177.584 0.006 0.000 1.086 259 A CA 0.887 52.932 52.037 0.013 0.000 0.763 259 A CB -1.054 17.952 19.000 0.010 0.000 1.024 259 A HN 1.092 nan 8.150 nan 0.000 0.502 260 G N 1.913 110.710 108.800 -0.005 0.000 2.259 260 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 260 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 260 G C 0.085 174.984 174.900 -0.000 0.000 1.001 260 G CA 0.212 45.308 45.100 -0.007 0.000 0.627 260 G HN 0.786 nan 8.290 nan 0.000 0.501 261 E N 0.904 121.113 120.200 0.015 0.000 2.318 261 E HA 0.600 4.951 4.350 0.001 0.000 0.265 261 E C 0.255 176.880 176.600 0.043 0.000 1.069 261 E CA 0.297 56.716 56.400 0.031 0.000 0.893 261 E CB 1.479 31.206 29.700 0.045 0.000 1.076 261 E HN 0.572 nan 8.360 nan 0.000 0.414 262 S N -0.590 115.147 115.700 0.060 0.000 2.685 262 S HA 0.716 5.187 4.470 0.001 0.000 0.282 262 S C -0.680 173.999 174.600 0.133 0.000 1.159 262 S CA -0.941 57.316 58.200 0.095 0.000 0.833 262 S CB 1.443 64.670 63.200 0.045 0.000 1.151 262 S HN 0.404 nan 8.310 nan 0.000 0.485 263 V N -2.008 118.024 119.914 0.198 0.000 2.925 263 V HA 0.905 5.025 4.120 0.001 0.000 0.311 263 V C -0.526 175.688 176.094 0.200 0.000 1.104 263 V CA -0.564 61.857 62.300 0.202 0.000 0.954 263 V CB 1.514 33.512 31.823 0.292 0.000 1.022 263 V HN 1.040 nan 8.190 nan 0.000 0.427 264 S N 2.871 118.623 115.700 0.088 0.000 2.532 264 S HA 0.621 5.092 4.470 0.001 0.000 0.256 264 S C -1.396 173.149 174.600 -0.092 0.000 1.298 264 S CA -0.310 57.912 58.200 0.036 0.000 1.166 264 S CB -0.054 63.134 63.200 -0.020 0.000 1.022 264 S HN 0.722 nan 8.310 nan 0.000 0.480 265 Y N 3.362 123.691 120.300 0.048 0.000 2.944 265 Y HA 0.600 5.150 4.550 0.001 0.000 0.335 265 Y C 0.943 176.871 175.900 0.047 0.000 1.075 265 Y CA 0.122 58.247 58.100 0.041 0.000 1.240 265 Y CB 1.098 39.576 38.460 0.030 0.000 1.167 265 Y HN 0.914 nan 8.280 nan 0.000 0.555 270 T N 5.444 119.650 114.554 -0.581 0.000 2.807 270 T HA 0.811 5.162 4.350 0.001 0.000 0.279 270 T C -0.399 173.929 174.700 -0.620 0.000 0.993 270 T CA -0.228 61.635 62.100 -0.395 0.000 0.970 270 T CB 1.403 70.147 68.868 -0.206 0.000 0.950 270 T HN 0.803 nan 8.240 nan 0.000 0.441 271 A N 1.977 124.630 122.820 -0.278 0.000 2.328 271 A HA 0.540 4.861 4.320 0.001 0.000 0.284 271 A C 1.432 178.967 177.584 -0.082 0.000 1.160 271 A CA -0.395 51.563 52.037 -0.130 0.000 0.818 271 A CB 0.694 19.749 19.000 0.092 0.000 1.087 271 A HN 0.871 nan 8.150 nan 0.000 0.504 272 T N 1.090 115.608 114.554 -0.059 0.000 2.939 272 T HA 0.045 4.396 4.350 0.001 0.000 0.254 272 T C 0.522 175.224 174.700 0.003 0.000 1.041 272 T CA 1.351 63.433 62.100 -0.029 0.000 1.142 272 T CB -0.266 68.588 68.868 -0.024 0.000 0.874 272 T HN 0.720 nan 8.240 nan 0.000 0.452 273 D N 0.605 121.020 120.400 0.025 0.000 2.525 273 D HA 0.422 5.063 4.640 0.001 0.000 0.249 273 D C -2.728 173.600 176.300 0.047 0.000 1.072 273 D CA -1.782 52.237 54.000 0.033 0.000 1.067 273 D CB 1.306 42.127 40.800 0.036 0.000 1.282 273 D HN 0.048 nan 8.370 nan 0.000 0.587 274 P HA 0.148 nan 4.420 nan 0.000 0.271 274 P C -0.566 176.769 177.300 0.059 0.000 1.233 274 P CA 0.196 63.323 63.100 0.046 0.000 0.764 274 P CB 0.512 32.231 31.700 0.033 0.000 0.825 275 T N 2.059 116.658 114.554 0.075 0.000 2.903 275 T HA 0.510 4.861 4.350 0.001 0.000 0.299 275 T C -0.805 173.932 174.700 0.061 0.000 1.093 275 T CA -0.360 61.788 62.100 0.081 0.000 1.002 275 T CB 0.909 69.856 68.868 0.131 0.000 1.127 275 T HN 0.115 nan 8.240 nan 0.000 0.488 276 T N 4.230 118.806 114.554 0.036 0.000 2.867 276 T HA 0.676 5.026 4.350 0.001 0.000 0.282 276 T C -0.127 174.565 174.700 -0.014 0.000 1.000 276 T CA -0.611 61.498 62.100 0.016 0.000 1.042 276 T CB 0.487 69.361 68.868 0.010 0.000 0.973 276 T HN 0.671 nan 8.240 nan 0.000 0.465 277 I N -0.455 120.098 120.570 -0.028 0.000 2.569 277 I HA 0.920 5.091 4.170 0.001 0.000 0.296 277 I C -0.666 175.410 176.117 -0.069 0.000 1.028 277 I CA -1.414 59.840 61.300 -0.077 0.000 1.082 277 I CB 1.778 39.719 38.000 -0.098 0.000 1.264 277 I HN 0.648 nan 8.210 nan 0.000 0.429 278 A N 6.071 128.835 122.820 -0.093 0.000 2.330 278 A HA 0.744 5.065 4.320 0.001 0.000 0.327 278 A C -1.076 176.435 177.584 -0.121 0.000 1.155 278 A CA -0.609 51.379 52.037 -0.083 0.000 0.803 278 A CB 1.519 20.479 19.000 -0.067 0.000 1.208 278 A HN 0.773 nan 8.150 nan 0.000 0.477 279 L N 3.158 124.319 121.223 -0.102 0.000 2.272 279 L HA 0.657 4.998 4.340 0.001 0.000 0.289 279 L C -1.364 175.445 176.870 -0.101 0.000 1.032 279 L CA -0.399 54.364 54.840 -0.128 0.000 0.810 279 L CB 0.800 42.803 42.059 -0.094 0.000 1.205 279 L HN 0.505 nan 8.230 nan 0.000 0.422 280 L N 7.981 129.129 121.223 -0.124 0.000 2.309 280 L HA 0.575 4.916 4.340 0.001 0.000 0.282 280 L C -1.962 174.853 176.870 -0.092 0.000 1.036 280 L CA -1.404 53.368 54.840 -0.112 0.000 0.806 280 L CB 1.241 43.208 42.059 -0.153 0.000 1.220 280 L HN 0.517 nan 8.230 nan 0.000 0.429 281 P HA 0.308 nan 4.420 nan 0.000 0.214 281 P C -0.605 176.661 177.300 -0.055 0.000 1.849 281 P CA 0.112 63.187 63.100 -0.042 0.000 1.022 281 P CB 0.546 32.242 31.700 -0.007 0.000 1.912 282 I N 0.104 120.625 120.570 -0.082 0.000 2.841 282 I HA 0.740 4.911 4.170 0.001 0.000 0.298 282 I C -1.034 175.047 176.117 -0.060 0.000 1.304 282 I CA -0.565 60.682 61.300 -0.089 0.000 1.019 282 I CB 2.350 40.253 38.000 -0.161 0.000 1.282 282 I HN 0.249 nan 8.210 nan 0.000 0.432 283 G N 3.613 112.398 108.800 -0.024 0.000 2.706 283 G HA2 0.189 4.150 3.960 0.001 0.000 0.307 283 G HA3 0.189 4.150 3.960 0.001 0.000 0.307 283 G C -0.439 174.500 174.900 0.066 0.000 1.307 283 G CA 0.001 45.108 45.100 0.011 0.000 0.790 283 G HN 0.747 nan 8.290 nan 0.000 0.503 284 Y N -1.217 119.130 120.300 0.077 0.000 2.421 284 Y HA 0.291 4.842 4.550 0.001 0.000 0.292 284 Y C 2.421 178.344 175.900 0.039 0.000 1.136 284 Y CA 1.396 59.529 58.100 0.054 0.000 1.255 284 Y CB -0.402 38.073 38.460 0.025 0.000 0.991 284 Y HN 0.365 nan 8.280 nan 0.000 0.552 285 A N 0.463 123.222 122.820 -0.101 0.000 2.209 285 A HA -0.068 4.252 4.320 0.001 0.000 0.212 285 A C 1.412 179.002 177.584 0.010 0.000 1.158 285 A CA 1.201 53.221 52.037 -0.028 0.000 0.742 285 A CB -0.458 18.474 19.000 -0.113 0.000 0.790 285 A HN 0.559 nan 8.150 nan 0.000 0.472 286 D N -1.395 119.017 120.400 0.021 0.000 2.360 286 D HA 0.230 4.871 4.640 0.001 0.000 0.210 286 D C 1.311 177.643 176.300 0.054 0.000 1.047 286 D CA 1.065 55.079 54.000 0.025 0.000 0.854 286 D CB 0.506 41.310 40.800 0.006 0.000 0.936 286 D HN 0.556 nan 8.370 nan 0.000 0.514 287 G N 1.098 109.953 108.800 0.092 0.000 2.184 287 G HA2 -0.274 3.687 3.960 0.001 0.000 0.206 287 G HA3 -0.274 3.687 3.960 0.001 0.000 0.206 287 G C -0.124 174.849 174.900 0.121 0.000 0.995 287 G CA -0.448 44.704 45.100 0.087 0.000 0.651 287 G HN 0.331 nan 8.290 nan 0.000 0.511 288 Y N 2.938 123.252 120.300 0.023 0.000 2.650 288 Y HA 0.651 5.201 4.550 0.001 0.000 0.343 288 Y C 1.008 176.944 175.900 0.060 0.000 1.078 288 Y CA -0.976 57.133 58.100 0.014 0.000 1.356 288 Y CB -0.191 38.263 38.460 -0.009 0.000 1.204 288 Y HN 0.227 nan 8.280 nan 0.000 0.508 289 L N 5.049 126.183 121.223 -0.148 0.000 2.472 289 L HA 0.216 4.557 4.340 0.001 0.000 0.260 289 L C 1.644 178.435 176.870 -0.131 0.000 1.209 289 L CA -0.313 54.478 54.840 -0.082 0.000 0.817 289 L CB 0.576 42.573 42.059 -0.103 0.000 1.106 289 L HN 0.575 nan 8.230 nan 0.000 0.479 290 R N 0.731 121.168 120.500 -0.105 0.000 2.127 290 R HA -0.160 4.181 4.340 0.001 0.000 0.238 290 R C 1.909 178.141 176.300 -0.115 0.000 1.134 290 R CA 1.325 57.364 56.100 -0.102 0.000 0.975 290 R CB -0.307 29.875 30.300 -0.196 0.000 0.865 290 R HN 0.614 nan 8.270 nan 0.000 0.447 291 I N 0.741 121.228 120.570 -0.139 0.000 3.083 291 I HA -0.178 3.993 4.170 0.001 0.000 0.273 291 I C 1.092 177.100 176.117 -0.182 0.000 1.297 291 I CA 0.608 61.829 61.300 -0.132 0.000 1.452 291 I CB 0.174 38.105 38.000 -0.115 0.000 1.078 291 I HN 0.175 nan 8.210 nan 0.000 0.484 292 M N 0.506 119.949 119.600 -0.262 0.000 2.630 292 M HA -0.061 4.420 4.480 0.001 0.000 0.254 292 M C 0.908 177.102 176.300 -0.177 0.000 1.092 292 M CA 0.568 55.664 55.300 -0.341 0.000 1.087 292 M CB -1.424 30.666 32.600 -0.849 0.000 1.453 292 M HN 0.403 nan 8.290 nan 0.000 0.509 293 Q N 0.199 119.932 119.800 -0.113 0.000 2.315 293 Q HA 0.322 4.663 4.340 0.001 0.000 0.289 293 Q C 0.962 176.909 176.000 -0.088 0.000 1.044 293 Q CA 0.862 56.623 55.803 -0.069 0.000 0.920 293 Q CB 0.049 28.765 28.738 -0.036 0.000 1.214 293 Q HN 0.484 nan 8.270 nan 0.000 0.392 294 G N 1.795 110.523 108.800 -0.121 0.000 2.176 294 G HA2 -0.343 3.617 3.960 0.001 0.000 0.253 294 G HA3 -0.343 3.617 3.960 0.001 0.000 0.253 294 G C 0.175 174.947 174.900 -0.213 0.000 0.979 294 G CA 0.237 45.242 45.100 -0.160 0.000 0.641 294 G HN 1.208 nan 8.290 nan 0.000 0.530 295 S N -0.580 115.018 115.700 -0.170 0.000 2.669 295 S HA 0.812 5.283 4.470 0.001 0.000 0.270 295 S C -0.107 174.344 174.600 -0.248 0.000 1.225 295 S CA -0.640 57.511 58.200 -0.081 0.000 0.991 295 S CB 1.416 64.611 63.200 -0.008 0.000 0.987 295 S HN 0.433 nan 8.310 nan 0.000 0.552 296 F N -0.073 119.878 119.950 0.002 0.000 2.492 296 F HA 0.652 5.180 4.527 0.001 0.000 0.327 296 F C 0.313 176.110 175.800 -0.006 0.000 1.079 296 F CA -0.742 57.248 58.000 -0.016 0.000 0.967 296 F CB 2.159 41.131 39.000 -0.046 0.000 1.169 296 F HN 0.655 nan 8.300 nan 0.000 0.472 297 V N -0.460 119.536 119.914 0.136 0.000 3.141 297 V HA 0.614 4.735 4.120 0.001 0.000 0.312 297 V C -1.163 174.954 176.094 0.037 0.000 1.157 297 V CA -0.950 61.386 62.300 0.060 0.000 1.041 297 V CB 1.917 33.733 31.823 -0.012 0.000 1.071 297 V HN 0.720 nan 8.190 nan 0.000 0.441 298 N N 1.295 120.000 118.700 0.008 0.000 2.426 298 N HA 0.499 5.240 4.740 0.001 0.000 0.257 298 N C -1.091 174.419 175.510 -0.001 0.000 1.002 298 N CA -0.204 52.847 53.050 0.002 0.000 0.942 298 N CB 1.233 39.722 38.487 0.003 0.000 1.112 298 N HN 0.699 nan 8.380 nan 0.000 0.499 299 V N 3.902 123.828 119.914 0.021 0.000 2.409 299 V HA 0.290 4.411 4.120 0.001 0.000 0.291 299 V C -0.048 176.077 176.094 0.051 0.000 1.020 299 V CA -1.037 61.278 62.300 0.026 0.000 0.848 299 V CB 1.032 32.875 31.823 0.033 0.000 0.990 299 V HN 0.728 nan 8.190 nan 0.000 0.430 300 N N 4.312 123.032 118.700 0.033 0.000 2.702 300 N HA -0.244 4.497 4.740 0.001 0.000 0.255 300 N C 1.254 176.795 175.510 0.052 0.000 0.983 300 N CA 1.660 54.732 53.050 0.036 0.000 0.768 300 N CB -1.099 37.408 38.487 0.032 0.000 0.918 300 N HN 1.482 nan 8.380 nan 0.000 0.540 301 G N -1.792 107.037 108.800 0.049 0.000 2.336 301 G HA2 -0.373 3.588 3.960 0.001 0.000 0.233 301 G HA3 -0.373 3.588 3.960 0.001 0.000 0.233 301 G C -0.062 174.895 174.900 0.096 0.000 1.053 301 G CA 0.615 45.748 45.100 0.056 0.000 0.625 301 G HN 0.848 nan 8.290 nan 0.000 0.511 302 H N 1.900 120.973 119.070 0.006 0.000 2.467 302 H HA 0.653 5.210 4.556 0.001 0.000 0.331 302 H C 0.327 175.676 175.328 0.034 0.000 1.120 302 H CA -0.372 55.684 56.048 0.013 0.000 1.270 302 H CB 0.779 30.550 29.762 0.015 0.000 1.466 302 H HN 0.159 nan 8.280 nan 0.000 0.504 303 Q N 3.204 122.606 119.800 -0.662 0.000 2.297 303 Q HA 0.201 4.542 4.340 0.001 0.000 0.267 303 Q C -0.567 175.304 176.000 -0.215 0.000 1.006 303 Q CA 0.110 55.689 55.803 -0.374 0.000 0.896 303 Q CB 0.598 29.096 28.738 -0.400 0.000 1.186 303 Q HN 0.508 nan 8.270 nan 0.000 0.392 304 C N 1.838 121.199 119.300 0.102 0.000 2.634 304 C HA 0.404 4.864 4.460 0.001 0.000 0.313 304 C C 0.350 175.374 174.990 0.057 0.000 1.198 304 C CA -0.814 58.284 59.018 0.133 0.000 1.605 304 C CB 1.949 29.723 27.740 0.056 0.000 2.196 304 C HN 0.801 nan 8.230 nan 0.000 0.486 305 E N 1.031 121.148 120.200 -0.139 0.000 2.227 305 E HA 0.440 4.791 4.350 0.001 0.000 0.282 305 E C -1.053 175.341 176.600 -0.344 0.000 1.015 305 E CA -0.257 55.807 56.400 -0.560 0.000 0.823 305 E CB 1.110 30.489 29.700 -0.534 0.000 1.081 305 E HN 0.518 nan 8.360 nan 0.000 0.396 306 V N 7.100 126.810 119.914 -0.340 0.000 2.405 306 V HA 0.132 4.253 4.120 0.001 0.000 0.264 306 V C 0.510 176.492 176.094 -0.187 0.000 1.048 306 V CA 0.110 62.297 62.300 -0.188 0.000 0.966 306 V CB -0.301 31.480 31.823 -0.069 0.000 1.015 306 V HN 0.488 nan 8.190 nan 0.000 0.477 307 I N 2.654 123.108 120.570 -0.195 0.000 3.076 307 I HA 1.002 5.173 4.170 0.001 0.000 0.313 307 I C 0.964 177.032 176.117 -0.083 0.000 1.053 307 I CA -0.196 61.001 61.300 -0.173 0.000 1.048 307 I CB 1.361 39.133 38.000 -0.381 0.000 1.264 307 I HN 0.746 nan 8.210 nan 0.000 0.498 308 G N 2.449 111.260 108.800 0.018 0.000 2.582 308 G HA2 -0.235 3.726 3.960 0.001 0.000 0.288 308 G HA3 -0.235 3.726 3.960 0.001 0.000 0.288 308 G C -0.136 174.808 174.900 0.075 0.000 1.247 308 G CA 0.023 45.183 45.100 0.100 0.000 0.972 308 G HN 0.928 nan 8.290 nan 0.000 0.557 309 R N -1.284 119.282 120.500 0.111 0.000 2.832 309 R HA 0.594 4.934 4.340 0.001 0.000 0.271 309 R C -0.405 175.965 176.300 0.116 0.000 0.996 309 R CA -0.915 55.242 56.100 0.094 0.000 0.977 309 R CB 2.134 32.494 30.300 0.100 0.000 1.168 309 R HN 0.406 nan 8.270 nan 0.000 0.482 310 V N 2.123 122.109 119.914 0.120 0.000 2.488 310 V HA 0.104 4.225 4.120 0.001 0.000 0.277 310 V C 0.390 176.661 176.094 0.296 0.000 1.046 310 V CA -0.282 62.125 62.300 0.178 0.000 0.986 310 V CB 0.693 32.634 31.823 0.197 0.000 0.989 310 V HN 0.800 nan 8.190 nan 0.000 0.475 311 C N 4.397 123.835 119.300 0.230 0.000 2.380 311 C HA 0.318 4.779 4.460 0.001 0.000 0.393 311 C C 2.001 176.890 174.990 -0.169 0.000 1.284 311 C CA -0.526 58.618 59.018 0.210 0.000 2.033 311 C CB 1.236 29.079 27.740 0.172 0.000 2.165 311 C HN 1.007 nan 8.230 nan 0.000 0.540 312 M N 0.964 120.232 119.600 -0.552 0.000 2.149 312 M HA -0.148 4.333 4.480 0.001 0.000 0.261 312 M C 0.622 176.651 176.300 -0.452 0.000 1.064 312 M CA 2.040 56.719 55.300 -1.034 0.000 1.102 312 M CB -0.094 32.134 32.600 -0.619 0.000 1.369 312 M HN 0.701 nan 8.290 nan 0.000 0.408 313 D N -1.098 119.175 120.400 -0.212 0.000 2.520 313 D HA 0.166 4.807 4.640 0.001 0.000 0.223 313 D C -0.252 176.013 176.300 -0.058 0.000 1.186 313 D CA 0.145 54.079 54.000 -0.110 0.000 0.821 313 D CB 0.561 41.318 40.800 -0.072 0.000 1.072 313 D HN 0.456 nan 8.370 nan 0.000 0.518 314 Q N 0.002 119.778 119.800 -0.040 0.000 2.421 314 Q HA 0.618 4.959 4.340 0.001 0.000 0.280 314 Q C -0.961 175.011 176.000 -0.047 0.000 1.085 314 Q CA -0.569 55.211 55.803 -0.038 0.000 0.807 314 Q CB 2.804 31.542 28.738 -0.001 0.000 1.405 314 Q HN -0.237 nan 8.270 nan 0.000 0.419 315 T N 1.293 115.785 114.554 -0.105 0.000 2.912 315 T HA 0.533 4.884 4.350 0.001 0.000 0.299 315 T C -0.928 173.645 174.700 -0.213 0.000 1.052 315 T CA -0.553 61.481 62.100 -0.110 0.000 0.996 315 T CB 0.984 69.810 68.868 -0.070 0.000 1.070 315 T HN 0.317 nan 8.240 nan 0.000 0.465 316 I N 3.099 123.517 120.570 -0.252 0.000 2.441 316 I HA 0.606 4.777 4.170 0.001 0.000 0.295 316 I C -0.453 175.524 176.117 -0.233 0.000 0.994 316 I CA -0.864 60.248 61.300 -0.313 0.000 1.144 316 I CB 1.721 39.440 38.000 -0.470 0.000 1.314 316 I HN 0.342 nan 8.210 nan 0.000 0.445 317 V N 5.374 125.161 119.914 -0.211 0.000 2.709 317 V HA 0.367 4.488 4.120 0.001 0.000 0.308 317 V C 0.040 176.028 176.094 -0.176 0.000 1.062 317 V CA -1.152 61.039 62.300 -0.182 0.000 0.901 317 V CB 2.253 33.997 31.823 -0.131 0.000 1.003 317 V HN 0.675 nan 8.190 nan 0.000 0.425 318 K N 3.796 124.082 120.400 -0.190 0.000 2.349 318 K HA 0.566 4.886 4.320 0.001 0.000 0.289 318 K C -0.581 175.995 176.600 -0.040 0.000 1.064 318 K CA -0.199 56.003 56.287 -0.142 0.000 0.947 318 K CB 0.823 33.240 32.500 -0.139 0.000 1.007 318 K HN 0.732 nan 8.250 nan 0.000 0.478 319 V N 1.339 121.243 119.914 -0.016 0.000 3.102 319 V HA 0.654 4.775 4.120 0.001 0.000 0.312 319 V C -2.734 173.382 176.094 0.038 0.000 1.135 319 V CA -2.658 59.659 62.300 0.028 0.000 1.022 319 V CB 1.405 33.232 31.823 0.007 0.000 1.056 319 V HN 0.687 nan 8.190 nan 0.000 0.436 320 P HA 0.219 nan 4.420 nan 0.000 0.269 320 P C -0.076 177.230 177.300 0.011 0.000 1.209 320 P CA 0.128 63.241 63.100 0.021 0.000 0.776 320 P CB 0.597 32.294 31.700 -0.005 0.000 0.876 321 D N 1.323 121.727 120.400 0.007 0.000 2.172 321 D HA -0.226 4.415 4.640 0.001 0.000 0.196 321 D C 1.632 177.934 176.300 0.004 0.000 0.999 321 D CA 1.496 55.500 54.000 0.007 0.000 0.856 321 D CB -0.317 40.486 40.800 0.006 0.000 0.934 321 D HN 0.598 nan 8.370 nan 0.000 0.453 322 Q N 0.684 120.485 119.800 0.000 0.000 2.297 322 Q HA -0.055 4.286 4.340 0.001 0.000 0.204 322 Q C 0.263 176.265 176.000 0.003 0.000 0.962 322 Q CA 0.220 56.023 55.803 -0.000 0.000 0.879 322 Q CB 0.333 29.068 28.738 -0.004 0.000 0.947 322 Q HN 0.030 nan 8.270 nan 0.000 0.462 323 V N 2.971 122.887 119.914 0.005 0.000 2.673 323 V HA -0.014 4.106 4.120 0.001 0.000 0.303 323 V C 0.196 176.291 176.094 0.002 0.000 1.046 323 V CA 0.733 63.036 62.300 0.005 0.000 1.126 323 V CB 0.632 32.458 31.823 0.006 0.000 0.934 323 V HN 0.373 nan 8.190 nan 0.000 0.487 324 K N 3.580 123.981 120.400 0.001 0.000 2.430 324 K HA 0.856 5.177 4.320 0.001 0.000 0.268 324 K C -0.537 176.063 176.600 0.000 0.000 1.043 324 K CA -0.812 55.476 56.287 0.001 0.000 0.899 324 K CB 1.781 34.283 32.500 0.004 0.000 1.472 324 K HN 0.621 nan 8.250 nan 0.000 0.451 325 A N -0.187 122.634 122.820 0.002 0.000 2.531 325 A HA 0.406 4.727 4.320 0.001 0.000 0.236 325 A C 1.240 178.829 177.584 0.008 0.000 1.062 325 A CA 1.240 53.278 52.037 0.003 0.000 0.760 325 A CB -1.198 17.806 19.000 0.006 0.000 0.995 325 A HN 1.463 nan 8.150 nan 0.000 0.501 326 G N 1.439 110.246 108.800 0.012 0.000 2.299 326 G HA2 -0.209 3.752 3.960 0.001 0.000 0.237 326 G HA3 -0.209 3.752 3.960 0.001 0.000 0.237 326 G C 0.038 174.951 174.900 0.022 0.000 1.027 326 G CA 0.314 45.426 45.100 0.021 0.000 0.619 326 G HN 0.871 nan 8.290 nan 0.000 0.513 327 D N 1.249 121.656 120.400 0.012 0.000 2.488 327 D HA 0.408 5.048 4.640 0.001 0.000 0.238 327 D C 0.671 176.975 176.300 0.006 0.000 1.138 327 D CA 0.982 54.989 54.000 0.011 0.000 0.873 327 D CB 1.410 42.213 40.800 0.005 0.000 1.183 327 D HN 0.310 nan 8.370 nan 0.000 0.458 328 S N 1.176 116.883 115.700 0.012 0.000 2.523 328 S HA 0.364 4.835 4.470 0.001 0.000 0.275 328 S C -0.515 174.069 174.600 -0.028 0.000 1.281 328 S CA -0.726 57.474 58.200 0.001 0.000 1.050 328 S CB 0.477 63.693 63.200 0.026 0.000 0.937 328 S HN 0.173 nan 8.310 nan 0.000 0.492 329 V N 6.693 126.566 119.914 -0.068 0.000 2.487 329 V HA 0.465 4.586 4.120 0.001 0.000 0.298 329 V C -0.248 175.775 176.094 -0.118 0.000 1.028 329 V CA -0.685 61.564 62.300 -0.085 0.000 0.860 329 V CB 1.560 33.318 31.823 -0.108 0.000 0.991 329 V HN 0.851 nan 8.190 nan 0.000 0.427 330 I N 5.520 126.040 120.570 -0.083 0.000 2.297 330 I HA 0.216 4.387 4.170 0.001 0.000 0.291 330 I C 0.518 176.585 176.117 -0.082 0.000 1.033 330 I CA -0.177 61.072 61.300 -0.085 0.000 1.253 330 I CB 1.505 39.483 38.000 -0.035 0.000 1.396 330 I HN 0.567 nan 8.210 nan 0.000 0.476 331 L N 7.278 128.424 121.223 -0.128 0.000 2.298 331 L HA 0.277 4.618 4.340 0.001 0.000 0.209 331 L C 0.440 177.311 176.870 0.002 0.000 1.084 331 L CA 1.005 55.779 54.840 -0.110 0.000 0.816 331 L CB -0.017 41.847 42.059 -0.325 0.000 0.967 331 L HN 0.438 nan 8.230 nan 0.000 0.460 332 I N -0.574 119.984 120.570 -0.020 0.000 2.478 332 I HA 0.259 4.429 4.170 0.001 0.000 0.287 332 I C -1.112 175.009 176.117 0.006 0.000 1.042 332 I CA -0.632 60.676 61.300 0.014 0.000 1.067 332 I CB 2.113 40.117 38.000 0.006 0.000 1.233 332 I HN -0.117 nan 8.210 nan 0.000 0.431 333 D N 4.339 124.763 120.400 0.041 0.000 2.326 333 D HA 0.235 4.875 4.640 0.001 0.000 0.251 333 D C 0.084 176.412 176.300 0.047 0.000 1.023 333 D CA -0.392 53.644 54.000 0.060 0.000 0.966 333 D CB 1.194 42.066 40.800 0.120 0.000 1.156 333 D HN 0.497 nan 8.370 nan 0.000 0.494 334 N N 1.573 120.247 118.700 -0.042 0.000 3.052 334 N HA 0.032 4.773 4.740 0.001 0.000 0.302 334 N C -0.890 174.251 175.510 -0.615 0.000 1.332 334 N CA -0.109 52.793 53.050 -0.247 0.000 1.129 334 N CB -0.323 37.982 38.487 -0.305 0.000 1.436 334 N HN 0.291 nan 8.380 nan 0.000 0.536 335 H N -0.411 118.692 119.070 0.055 0.000 3.026 335 H HA 0.198 4.755 4.556 0.001 0.000 0.352 335 H C 0.312 175.689 175.328 0.082 0.000 1.090 335 H CA -0.640 55.444 56.048 0.059 0.000 1.268 335 H CB 2.313 32.101 29.762 0.044 0.000 1.816 335 H HN 0.126 nan 8.280 nan 0.000 0.518 336 R N 0.989 121.604 120.500 0.192 0.000 2.096 336 R HA -0.071 4.269 4.340 0.001 0.000 0.235 336 R C -0.043 176.337 176.300 0.133 0.000 1.127 336 R CA 1.096 57.298 56.100 0.170 0.000 0.968 336 R CB 0.392 30.803 30.300 0.185 0.000 0.861 336 R HN 0.445 nan 8.270 nan 0.000 0.440 337 E N 1.114 121.389 120.200 0.125 0.000 2.280 337 E HA 0.082 4.433 4.350 0.001 0.000 0.279 337 E C -1.154 175.484 176.600 0.063 0.000 1.325 337 E CA 0.031 56.476 56.400 0.075 0.000 1.486 337 E CB 0.864 30.594 29.700 0.050 0.000 1.466 337 E HN 0.047 nan 8.360 nan 0.000 0.473 338 S N 1.241 116.987 115.700 0.076 0.000 2.538 338 S HA 0.419 4.890 4.470 0.001 0.000 0.288 338 S C -2.054 172.573 174.600 0.045 0.000 1.108 338 S CA -1.622 56.615 58.200 0.061 0.000 0.971 338 S CB 1.446 64.709 63.200 0.106 0.000 1.041 338 S HN -0.054 nan 8.310 nan 0.000 0.483 339 P HA -0.005 nan 4.420 nan 0.000 0.228 339 P C 0.139 177.468 177.300 0.048 0.000 1.151 339 P CA 0.849 63.960 63.100 0.018 0.000 0.770 339 P CB 0.111 31.797 31.700 -0.023 0.000 0.786 340 Q N -0.275 119.558 119.800 0.056 0.000 2.201 340 Q HA 0.116 4.457 4.340 0.001 0.000 0.236 340 Q C 0.367 176.408 176.000 0.069 0.000 0.857 340 Q CA -0.196 55.646 55.803 0.066 0.000 1.025 340 Q CB 0.018 28.791 28.738 0.058 0.000 1.124 340 Q HN 0.192 nan 8.270 nan 0.000 0.473 341 S N -2.085 113.660 115.700 0.074 0.000 2.593 341 S HA 0.142 4.612 4.470 0.001 0.000 0.269 341 S C 1.363 175.998 174.600 0.058 0.000 1.334 341 S CA -0.682 57.571 58.200 0.088 0.000 1.015 341 S CB 1.247 64.509 63.200 0.103 0.000 0.912 341 S HN 0.037 nan 8.310 nan 0.000 0.541 342 V N 1.972 121.915 119.914 0.047 0.000 2.380 342 V HA -0.184 3.937 4.120 0.001 0.000 0.251 342 V C 2.576 178.657 176.094 -0.022 0.000 1.063 342 V CA 2.423 64.696 62.300 -0.045 0.000 1.055 342 V CB -1.267 30.414 31.823 -0.238 0.000 0.657 342 V HN 0.880 nan 8.190 nan 0.000 0.455 343 E N -0.228 119.990 120.200 0.030 0.000 2.077 343 E HA -0.149 4.202 4.350 0.001 0.000 0.193 343 E C 2.129 178.748 176.600 0.031 0.000 0.989 343 E CA 1.192 57.617 56.400 0.042 0.000 0.800 343 E CB -0.466 29.281 29.700 0.078 0.000 0.746 343 E HN 0.418 nan 8.360 nan 0.000 0.452 344 V N 0.058 119.993 119.914 0.035 0.000 2.427 344 V HA -0.193 3.927 4.120 0.001 0.000 0.248 344 V C 2.143 178.240 176.094 0.005 0.000 1.051 344 V CA 1.138 63.453 62.300 0.026 0.000 1.048 344 V CB -0.257 31.588 31.823 0.036 0.000 0.666 344 V HN 0.136 nan 8.190 nan 0.000 0.456 345 V N 0.339 120.254 119.914 0.003 0.000 2.343 345 V HA -0.240 3.881 4.120 0.001 0.000 0.247 345 V C 2.713 178.776 176.094 -0.053 0.000 1.051 345 V CA 1.962 64.247 62.300 -0.024 0.000 1.036 345 V CB -1.079 30.740 31.823 -0.007 0.000 0.654 345 V HN 0.557 nan 8.190 nan 0.000 0.451 346 A N 0.032 122.834 122.820 -0.031 0.000 1.908 346 A HA -0.284 4.037 4.320 0.001 0.000 0.218 346 A C 2.187 179.755 177.584 -0.026 0.000 1.181 346 A CA 2.184 54.208 52.037 -0.022 0.000 0.627 346 A CB -0.521 18.485 19.000 0.009 0.000 0.818 346 A HN 0.581 nan 8.150 nan 0.000 0.445 347 E N 0.224 120.414 120.200 -0.017 0.000 2.051 347 E HA -0.225 4.126 4.350 0.001 0.000 0.192 347 E C 1.959 178.484 176.600 -0.124 0.000 0.991 347 E CA 1.926 58.317 56.400 -0.016 0.000 0.799 347 E CB -0.215 29.492 29.700 0.011 0.000 0.748 347 E HN 0.455 nan 8.360 nan 0.000 0.449 348 K N 0.410 120.725 120.400 -0.142 0.000 2.097 348 K HA -0.111 4.210 4.320 0.001 0.000 0.206 348 K C 1.821 178.182 176.600 -0.398 0.000 1.049 348 K CA 1.685 57.827 56.287 -0.243 0.000 0.933 348 K CB -0.083 32.325 32.500 -0.155 0.000 0.717 348 K HN 0.232 nan 8.250 nan 0.000 0.442 349 Q N -0.412 119.232 119.800 -0.259 0.000 2.444 349 Q HA 0.006 4.347 4.340 0.001 0.000 0.206 349 Q C -0.672 175.265 176.000 -0.106 0.000 0.948 349 Q CA 0.084 55.767 55.803 -0.200 0.000 0.946 349 Q CB 0.146 28.818 28.738 -0.110 0.000 1.027 349 Q HN 0.401 nan 8.270 nan 0.000 0.513 350 H N -0.439 118.622 119.070 -0.015 0.000 2.677 350 H HA -0.157 4.399 4.556 0.001 0.000 0.321 350 H C -0.016 175.313 175.328 0.002 0.000 1.171 350 H CA 1.386 57.431 56.048 -0.005 0.000 1.139 350 H CB -1.693 28.063 29.762 -0.010 0.000 1.515 350 H HN 0.275 nan 8.280 nan 0.000 0.423 351 T N -1.380 113.228 114.554 0.089 0.000 2.612 351 T HA 0.688 5.039 4.350 0.001 0.000 0.296 351 T C -0.169 174.578 174.700 0.079 0.000 1.148 351 T CA -0.190 61.953 62.100 0.073 0.000 1.077 351 T CB 1.644 70.542 68.868 0.049 0.000 1.591 351 T HN 0.343 nan 8.240 nan 0.000 0.479 352 I N 0.726 121.356 120.570 0.100 0.000 2.863 352 I HA 0.577 4.748 4.170 0.001 0.000 0.311 352 I C 1.172 177.370 176.117 0.135 0.000 1.026 352 I CA -1.113 60.276 61.300 0.148 0.000 1.077 352 I CB 1.808 39.946 38.000 0.229 0.000 1.262 352 I HN 0.746 nan 8.210 nan 0.000 0.461 353 N N 2.121 120.881 118.700 0.101 0.000 2.149 353 N HA -0.268 4.473 4.740 0.001 0.000 0.188 353 N C 1.332 176.820 175.510 -0.036 0.000 1.019 353 N CA 1.767 54.791 53.050 -0.044 0.000 0.857 353 N CB -1.097 37.298 38.487 -0.153 0.000 0.997 353 N HN 0.821 nan 8.380 nan 0.000 0.426 354 Y N 0.764 121.085 120.300 0.035 0.000 2.081 354 Y HA -0.171 4.379 4.550 0.001 0.000 0.280 354 Y C 2.751 178.667 175.900 0.026 0.000 1.163 354 Y CA 1.793 59.947 58.100 0.090 0.000 1.135 354 Y CB -0.401 38.138 38.460 0.132 0.000 0.970 354 Y HN 0.212 nan 8.280 nan 0.000 0.498 355 E N 0.163 120.476 120.200 0.188 0.000 2.106 355 E HA -0.161 4.190 4.350 0.001 0.000 0.192 355 E C 2.137 178.755 176.600 0.030 0.000 0.984 355 E CA 1.201 57.649 56.400 0.079 0.000 0.806 355 E CB -0.081 29.653 29.700 0.056 0.000 0.750 355 E HN 0.259 nan 8.360 nan 0.000 0.458 356 V N 1.292 121.211 119.914 0.009 0.000 2.287 356 V HA -0.298 3.823 4.120 0.001 0.000 0.248 356 V C 2.408 178.482 176.094 -0.035 0.000 1.053 356 V CA 1.656 63.940 62.300 -0.028 0.000 1.027 356 V CB -0.464 31.324 31.823 -0.058 0.000 0.646 356 V HN 0.347 nan 8.190 nan 0.000 0.447 357 L N -1.144 120.048 121.223 -0.051 0.000 2.093 357 L HA -0.166 4.174 4.340 0.001 0.000 0.208 357 L C 2.594 179.453 176.870 -0.018 0.000 1.085 357 L CA 1.298 56.106 54.840 -0.053 0.000 0.755 357 L CB -0.680 41.338 42.059 -0.069 0.000 0.904 357 L HN 0.364 nan 8.230 nan 0.000 0.435 358 C N 0.032 119.333 119.300 0.002 0.000 2.422 358 C HA -0.131 4.329 4.460 0.001 0.000 0.279 358 C C 2.461 177.443 174.990 -0.012 0.000 1.305 358 C CA 0.959 59.970 59.018 -0.012 0.000 1.757 358 C CB -1.375 26.357 27.740 -0.013 0.000 1.962 358 C HN 0.566 nan 8.230 nan 0.000 0.499 359 N N 0.319 119.017 118.700 -0.004 0.000 2.309 359 N HA -0.058 4.683 4.740 0.001 0.000 0.182 359 N C -0.123 175.392 175.510 0.008 0.000 1.018 359 N CA 0.175 53.227 53.050 0.003 0.000 0.876 359 N CB -0.121 38.369 38.487 0.005 0.000 0.972 359 N HN 0.266 nan 8.380 nan 0.000 0.434 360 L N 1.940 123.163 121.223 -0.000 0.000 2.745 360 L HA -0.033 4.308 4.340 0.001 0.000 0.273 360 L C 0.895 177.762 176.870 -0.005 0.000 1.156 360 L CA 0.494 55.333 54.840 -0.002 0.000 0.982 360 L CB -0.783 41.264 42.059 -0.020 0.000 1.295 360 L HN 0.023 nan 8.230 nan 0.000 0.483 361 S N 4.526 120.229 115.700 0.005 0.000 2.589 361 S HA 0.118 4.589 4.470 0.001 0.000 0.265 361 S C 1.587 176.185 174.600 -0.003 0.000 1.342 361 S CA -0.100 58.103 58.200 0.004 0.000 1.005 361 S CB 0.604 63.813 63.200 0.015 0.000 0.909 361 S HN 0.754 nan 8.310 nan 0.000 0.555 362 R N 2.002 122.502 120.500 0.000 0.000 2.237 362 R HA 0.021 4.362 4.340 0.001 0.000 0.219 362 R C 2.046 178.348 176.300 0.004 0.000 1.080 362 R CA 1.120 57.220 56.100 0.001 0.000 0.995 362 R CB -0.351 29.952 30.300 0.005 0.000 0.875 362 R HN 0.679 nan 8.270 nan 0.000 0.462 363 R N 0.926 121.429 120.500 0.005 0.000 2.280 363 R HA 0.132 4.473 4.340 0.001 0.000 0.207 363 R C -0.052 176.251 176.300 0.004 0.000 1.043 363 R CA 0.246 56.352 56.100 0.011 0.000 1.006 363 R CB 0.038 30.344 30.300 0.009 0.000 0.885 363 R HN 0.192 nan 8.270 nan 0.000 0.467 364 L N 2.790 124.006 121.223 -0.012 0.000 2.265 364 L HA 0.361 4.702 4.340 0.001 0.000 0.288 364 L C -2.143 174.695 176.870 -0.053 0.000 1.058 364 L CA -2.367 52.454 54.840 -0.032 0.000 0.809 364 L CB 1.371 43.404 42.059 -0.044 0.000 1.179 364 L HN -0.067 nan 8.230 nan 0.000 0.429 365 P HA 0.180 nan 4.420 nan 0.000 0.274 365 P C -1.060 176.137 177.300 -0.172 0.000 1.231 365 P CA -0.542 62.473 63.100 -0.142 0.000 0.790 365 P CB 0.566 32.083 31.700 -0.304 0.000 0.951 366 R N 2.377 122.767 120.500 -0.184 0.000 2.265 366 R HA 0.490 4.830 4.340 0.001 0.000 0.319 366 R C -0.200 175.824 176.300 -0.460 0.000 1.006 366 R CA -0.577 55.312 56.100 -0.352 0.000 0.880 366 R CB -0.065 29.963 30.300 -0.453 0.000 1.077 366 R HN 0.508 nan 8.270 nan 0.000 0.454 367 I N 4.757 125.054 120.570 -0.456 0.000 2.359 367 I HA 0.254 4.425 4.170 0.001 0.000 0.284 367 I C -0.458 175.400 176.117 -0.432 0.000 1.018 367 I CA -0.888 60.181 61.300 -0.385 0.000 1.173 367 I CB 0.581 38.398 38.000 -0.305 0.000 1.326 367 I HN 0.358 nan 8.210 nan 0.000 0.462 368 Y N 4.531 124.603 120.300 -0.379 0.000 2.304 368 Y HA 0.320 4.870 4.550 0.001 0.000 0.328 368 Y C 0.125 175.632 175.900 -0.655 0.000 1.123 368 Y CA -0.192 57.587 58.100 -0.534 0.000 1.218 368 Y CB 0.527 38.381 38.460 -1.009 0.000 1.207 368 Y HN 0.440 nan 8.280 nan 0.000 0.495 369 H N 1.142 120.035 119.070 -0.296 0.000 2.505 369 H HA 0.369 4.926 4.556 0.001 0.000 0.338 369 H C -1.218 174.005 175.328 -0.175 0.000 1.057 369 H CA -1.165 54.757 56.048 -0.211 0.000 1.202 369 H CB 1.483 31.169 29.762 -0.126 0.000 1.466 369 H HN 0.468 nan 8.280 nan 0.000 0.499 370 D N 2.501 122.890 120.400 -0.019 0.000 2.476 370 D HA 0.373 5.014 4.640 0.001 0.000 0.251 370 D C 1.029 177.373 176.300 0.073 0.000 1.291 370 D CA 0.490 54.512 54.000 0.037 0.000 0.939 370 D CB 0.495 41.358 40.800 0.106 0.000 1.221 370 D HN 0.780 nan 8.370 nan 0.000 0.567 371 G N 4.463 113.308 108.800 0.076 0.000 2.651 371 G HA2 -0.385 3.576 3.960 0.001 0.000 0.315 371 G HA3 -0.385 3.576 3.960 0.001 0.000 0.315 371 G C 0.806 175.743 174.900 0.061 0.000 1.258 371 G CA 0.673 45.815 45.100 0.069 0.000 1.002 371 G HN 0.548 nan 8.290 nan 0.000 0.551 372 D N 1.418 121.850 120.400 0.053 0.000 2.277 372 D HA 0.129 4.770 4.640 0.001 0.000 0.208 372 D C 1.546 177.861 176.300 0.025 0.000 0.962 372 D CA 0.868 54.891 54.000 0.039 0.000 0.865 372 D CB -0.058 40.764 40.800 0.036 0.000 0.939 372 D HN 0.495 nan 8.370 nan 0.000 0.510 373 Q N 0.709 120.533 119.800 0.041 0.000 2.395 373 Q HA 0.217 4.557 4.340 0.001 0.000 0.271 373 Q C 0.079 176.046 176.000 -0.057 0.000 1.026 373 Q CA 0.534 56.366 55.803 0.048 0.000 0.900 373 Q CB 0.790 29.611 28.738 0.138 0.000 1.266 373 Q HN -0.142 nan 8.270 nan 0.000 0.430 374 R N 2.231 122.696 120.500 -0.057 0.000 2.574 374 R HA 0.577 4.918 4.340 0.001 0.000 0.288 374 R C -1.270 175.018 176.300 -0.021 0.000 1.004 374 R CA -0.629 55.337 56.100 -0.223 0.000 0.895 374 R CB 1.192 31.356 30.300 -0.228 0.000 1.191 374 R HN 0.744 nan 8.270 nan 0.000 0.444 375 F N -1.150 118.773 119.950 -0.045 0.000 2.619 375 F HA 0.726 5.253 4.527 0.001 0.000 0.308 375 F C -1.094 174.753 175.800 0.079 0.000 1.097 375 F CA -1.235 56.779 58.000 0.024 0.000 0.953 375 F CB 1.404 40.426 39.000 0.038 0.000 1.287 375 F HN 0.035 nan 8.300 nan 0.000 0.446 376 V N 1.258 121.347 119.914 0.292 0.000 2.604 376 V HA 0.691 4.811 4.120 0.001 0.000 0.305 376 V C -0.619 175.595 176.094 0.201 0.000 1.043 376 V CA -0.564 61.834 62.300 0.162 0.000 0.888 376 V CB 2.069 33.935 31.823 0.071 0.000 0.995 376 V HN 0.948 nan 8.190 nan 0.000 0.429 377 T N 3.540 118.196 114.554 0.170 0.000 2.809 377 T HA 0.404 4.755 4.350 0.001 0.000 0.284 377 T C -0.535 174.198 174.700 0.055 0.000 0.992 377 T CA -0.460 61.728 62.100 0.148 0.000 0.957 377 T CB 0.909 69.917 68.868 0.233 0.000 0.942 377 T HN 0.603 nan 8.240 nan 0.000 0.439 378 N N 2.214 120.945 118.700 0.052 0.000 2.623 378 N HA 0.192 4.932 4.740 0.001 0.000 0.256 378 N C 0.702 176.240 175.510 0.047 0.000 1.045 378 N CA -0.538 52.534 53.050 0.036 0.000 0.863 378 N CB 1.657 40.174 38.487 0.050 0.000 1.182 378 N HN 0.608 nan 8.380 nan 0.000 0.523 379 E N 2.313 122.535 120.200 0.037 0.000 2.130 379 E HA -0.127 4.224 4.350 0.001 0.000 0.196 379 E C 1.213 177.838 176.600 0.042 0.000 0.998 379 E CA 1.348 57.770 56.400 0.036 0.000 0.806 379 E CB 0.029 29.743 29.700 0.023 0.000 0.738 379 E HN 0.590 nan 8.360 nan 0.000 0.459 380 L N -0.240 121.012 121.223 0.047 0.000 2.187 380 L HA -0.148 4.192 4.340 0.001 0.000 0.213 380 L C 1.641 178.549 176.870 0.064 0.000 1.100 380 L CA 1.390 56.263 54.840 0.055 0.000 0.765 380 L CB -0.219 41.879 42.059 0.065 0.000 0.904 380 L HN 0.241 nan 8.230 nan 0.000 0.437 381 L N -2.030 119.236 121.223 0.072 0.000 2.857 381 L HA 0.151 4.492 4.340 0.001 0.000 0.249 381 L C 0.922 177.832 176.870 0.065 0.000 1.172 381 L CA -0.218 54.670 54.840 0.079 0.000 0.980 381 L CB -0.026 42.098 42.059 0.108 0.000 1.299 381 L HN 0.052 nan 8.230 nan 0.000 0.535 382 K N 0.000 120.435 120.400 0.058 0.000 2.780 382 K HA 0.000 4.321 4.320 0.001 0.000 0.191 382 K CA 0.000 56.321 56.287 0.056 0.000 0.838 382 K CB 0.000 32.535 32.500 0.058 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543