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 3mq9_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITAARD GLRAVXEARN VTHLLQQELT EAQKGFQDVE DATA SEQUENCE AQAATANHTV XALXASLDAE KAQGQKKVEE LEGEITTLNH KLQDASAEVE DATA SEQUENCE RLRR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 G N 2.803 111.601 108.800 -0.002 0.000 2.217 5 G HA2 -0.331 3.630 3.960 0.002 0.000 0.246 5 G HA3 -0.331 3.630 3.960 0.002 0.000 0.246 5 G C -0.022 174.882 174.900 0.007 0.000 0.990 5 G CA 0.692 45.794 45.100 0.002 0.000 0.627 5 G HN 0.846 nan 8.290 nan 0.000 0.522 6 K N -0.705 119.697 120.400 0.003 0.000 2.509 6 K HA 0.841 5.162 4.320 0.002 0.000 0.266 6 K C -1.016 175.575 176.600 -0.015 0.000 0.987 6 K CA -1.296 54.994 56.287 0.005 0.000 0.868 6 K CB 1.639 34.140 32.500 0.002 0.000 1.421 6 K HN 0.160 nan 8.250 nan 0.000 0.444 7 L N 2.151 123.352 121.223 -0.036 0.000 2.305 7 L HA 0.485 4.826 4.340 0.002 0.000 0.284 7 L C -0.841 175.972 176.870 -0.094 0.000 1.013 7 L CA -1.259 53.524 54.840 -0.095 0.000 0.819 7 L CB 1.877 43.816 42.059 -0.201 0.000 1.227 7 L HN 0.515 nan 8.230 nan 0.000 0.417 8 V N 5.965 125.834 119.914 -0.074 0.000 2.435 8 V HA 0.587 4.708 4.120 0.002 0.000 0.290 8 V C -0.374 175.697 176.094 -0.039 0.000 1.030 8 V CA -0.258 62.025 62.300 -0.028 0.000 0.881 8 V CB 1.685 33.508 31.823 -0.000 0.000 0.983 8 V HN 0.585 nan 8.190 nan 0.000 0.445 9 I N 6.484 127.102 120.570 0.079 0.000 2.545 9 I HA 0.470 4.640 4.170 0.002 0.000 0.292 9 I C -1.320 175.069 176.117 0.454 0.000 1.040 9 I CA -0.394 61.014 61.300 0.180 0.000 1.068 9 I CB 2.107 40.209 38.000 0.171 0.000 1.251 9 I HN 0.567 nan 8.210 nan 0.000 0.424 10 W N 7.276 128.684 121.300 0.180 0.000 2.475 10 W HA 0.677 5.338 4.660 0.001 0.000 0.317 10 W C -0.438 176.255 176.519 0.290 0.000 1.046 10 W CA -0.971 56.480 57.345 0.176 0.000 1.215 10 W CB 1.291 30.826 29.460 0.126 0.000 1.335 10 W HN 0.186 nan 8.180 nan 0.000 0.471 11 I N 3.102 123.921 120.570 0.414 0.000 2.969 11 I HA 0.353 4.524 4.170 0.002 0.000 0.307 11 I C -0.079 176.223 176.117 0.308 0.000 1.149 11 I CA -0.845 60.666 61.300 0.353 0.000 1.008 11 I CB 1.770 39.832 38.000 0.103 0.000 1.232 11 I HN 0.233 nan 8.210 nan 0.000 0.435 12 N N 2.865 121.763 118.700 0.330 0.000 2.399 12 N HA 0.232 4.973 4.740 0.002 0.000 0.250 12 N C 0.920 176.535 175.510 0.175 0.000 1.272 12 N CA 0.802 54.024 53.050 0.287 0.000 0.928 12 N CB 1.495 40.118 38.487 0.227 0.000 1.158 12 N HN 0.730 nan 8.380 nan 0.000 0.463 13 G N -0.109 108.773 108.800 0.137 0.000 2.509 13 G HA2 -0.191 3.770 3.960 0.002 0.000 0.218 13 G HA3 -0.191 3.770 3.960 0.002 0.000 0.218 13 G C 0.467 175.451 174.900 0.140 0.000 1.124 13 G CA 0.808 45.947 45.100 0.064 0.000 0.776 13 G HN 0.797 nan 8.290 nan 0.000 0.547 14 D N -0.446 120.006 120.400 0.086 0.000 2.358 14 D HA 0.127 4.768 4.640 0.002 0.000 0.224 14 D C 0.641 176.952 176.300 0.017 0.000 1.123 14 D CA -0.032 53.992 54.000 0.039 0.000 0.833 14 D CB 0.243 41.047 40.800 0.005 0.000 0.946 14 D HN -0.004 nan 8.370 nan 0.000 0.505 15 K N -0.404 120.026 120.400 0.050 0.000 2.313 15 K HA 0.595 4.916 4.320 0.002 0.000 0.235 15 K C 0.571 177.139 176.600 -0.055 0.000 1.035 15 K CA -0.970 55.322 56.287 0.008 0.000 0.868 15 K CB 1.133 33.649 32.500 0.025 0.000 1.232 15 K HN -0.007 nan 8.250 nan 0.000 0.459 16 G N 1.795 110.536 108.800 -0.098 0.000 3.101 16 G HA2 0.165 4.126 3.960 0.002 0.000 0.272 16 G HA3 0.165 4.126 3.960 0.002 0.000 0.272 16 G C 0.690 175.494 174.900 -0.161 0.000 0.801 16 G CA -0.199 44.785 45.100 -0.193 0.000 1.978 16 G HN 0.577 nan 8.290 nan 0.000 0.591 17 Y N 0.494 120.740 120.300 -0.090 0.000 2.242 17 Y HA -0.099 4.452 4.550 0.002 0.000 0.291 17 Y C 2.141 178.026 175.900 -0.025 0.000 1.137 17 Y CA 1.129 59.189 58.100 -0.068 0.000 1.181 17 Y CB -0.556 37.865 38.460 -0.065 0.000 0.989 17 Y HN 0.388 nan 8.280 nan 0.000 0.527 18 N N 0.874 119.475 118.700 -0.165 0.000 2.080 18 N HA -0.084 4.657 4.740 0.002 0.000 0.189 18 N C 2.286 177.783 175.510 -0.021 0.000 1.036 18 N CA 1.351 54.377 53.050 -0.040 0.000 0.846 18 N CB -0.687 37.725 38.487 -0.124 0.000 1.015 18 N HN 0.514 nan 8.380 nan 0.000 0.423 19 G N 1.447 110.203 108.800 -0.073 0.000 2.513 19 G HA2 -0.280 3.681 3.960 0.002 0.000 0.219 19 G HA3 -0.280 3.681 3.960 0.002 0.000 0.219 19 G C 1.442 176.345 174.900 0.005 0.000 1.160 19 G CA 0.889 45.969 45.100 -0.034 0.000 0.767 19 G HN 0.199 nan 8.290 nan 0.000 0.571 20 L N 1.286 122.514 121.223 0.008 0.000 2.093 20 L HA 0.251 4.592 4.340 0.002 0.000 0.208 20 L C 3.053 179.995 176.870 0.119 0.000 1.085 20 L CA 2.013 56.880 54.840 0.046 0.000 0.755 20 L CB -0.822 41.225 42.059 -0.020 0.000 0.904 20 L HN 0.243 nan 8.230 nan 0.000 0.435 21 A N -0.547 122.338 122.820 0.109 0.000 1.908 21 A HA -0.211 4.110 4.320 0.002 0.000 0.218 21 A C 2.098 179.755 177.584 0.123 0.000 1.181 21 A CA 1.784 53.894 52.037 0.120 0.000 0.627 21 A CB -0.611 18.462 19.000 0.121 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.445 22 E N -0.024 120.235 120.200 0.098 0.000 2.097 22 E HA -0.169 4.182 4.350 0.002 0.000 0.196 22 E C 2.170 178.852 176.600 0.136 0.000 1.000 22 E CA 1.623 58.081 56.400 0.095 0.000 0.804 22 E CB -0.724 29.012 29.700 0.061 0.000 0.740 22 E HN 0.474 nan 8.360 nan 0.000 0.454 23 V N 1.056 121.061 119.914 0.152 0.000 2.407 23 V HA -0.172 3.949 4.120 0.002 0.000 0.248 23 V C 2.493 178.802 176.094 0.358 0.000 1.055 23 V CA 1.861 64.287 62.300 0.210 0.000 1.049 23 V CB -1.247 30.657 31.823 0.135 0.000 0.662 23 V HN 0.320 nan 8.190 nan 0.000 0.455 24 G N -0.032 108.975 108.800 0.346 0.000 2.440 24 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 24 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 24 G C 1.676 176.725 174.900 0.249 0.000 1.154 24 G CA 0.878 46.153 45.100 0.292 0.000 0.767 24 G HN 0.492 nan 8.290 nan 0.000 0.552 25 K N -0.019 120.495 120.400 0.190 0.000 2.148 25 K HA 0.029 4.350 4.320 0.002 0.000 0.204 25 K C 2.471 179.171 176.600 0.167 0.000 1.050 25 K CA 0.618 56.994 56.287 0.148 0.000 0.942 25 K CB -0.067 32.498 32.500 0.110 0.000 0.724 25 K HN 0.060 nan 8.250 nan 0.000 0.446 26 K N 0.359 120.890 120.400 0.220 0.000 2.148 26 K HA -0.105 4.216 4.320 0.002 0.000 0.204 26 K C 1.926 178.696 176.600 0.283 0.000 1.050 26 K CA 1.033 57.471 56.287 0.252 0.000 0.942 26 K CB -0.135 32.545 32.500 0.301 0.000 0.724 26 K HN 0.063 nan 8.250 nan 0.000 0.446 27 F N 2.082 122.065 119.950 0.056 0.000 2.163 27 F HA -0.123 4.405 4.527 0.002 0.000 0.297 27 F C 2.424 178.171 175.800 -0.089 0.000 1.094 27 F CA 1.514 59.386 58.000 -0.213 0.000 1.290 27 F CB -0.134 38.787 39.000 -0.133 0.000 1.017 27 F HN 0.125 nan 8.300 nan 0.000 0.483 28 E N 0.326 120.590 120.200 0.108 0.000 2.085 28 E HA -0.292 4.059 4.350 0.002 0.000 0.194 28 E C 2.343 178.924 176.600 -0.031 0.000 0.994 28 E CA 1.434 57.847 56.400 0.021 0.000 0.801 28 E CB -0.216 29.526 29.700 0.070 0.000 0.743 28 E HN 0.388 nan 8.360 nan 0.000 0.453 29 K N 0.233 120.639 120.400 0.010 0.000 2.002 29 K HA -0.179 4.142 4.320 0.002 0.000 0.209 29 K C 1.571 178.154 176.600 -0.028 0.000 1.048 29 K CA 1.929 58.221 56.287 0.009 0.000 0.930 29 K CB -0.038 32.492 32.500 0.049 0.000 0.714 29 K HN 0.054 nan 8.250 nan 0.000 0.438 30 D N -0.571 119.805 120.400 -0.041 0.000 2.219 30 D HA -0.085 4.556 4.640 0.002 0.000 0.205 30 D C 1.402 177.616 176.300 -0.144 0.000 0.970 30 D CA 1.575 55.550 54.000 -0.043 0.000 0.851 30 D CB 0.235 41.087 40.800 0.087 0.000 0.943 30 D HN 0.477 nan 8.370 nan 0.000 0.488 31 T N -5.283 109.095 114.554 -0.292 0.000 3.004 31 T HA 0.405 4.756 4.350 0.002 0.000 0.266 31 T C 1.628 176.209 174.700 -0.198 0.000 0.986 31 T CA 0.320 62.242 62.100 -0.295 0.000 0.902 31 T CB 0.996 69.543 68.868 -0.536 0.000 1.118 31 T HN 0.113 nan 8.240 nan 0.000 0.522 32 G N 2.043 110.750 108.800 -0.155 0.000 2.184 32 G HA2 -0.195 3.766 3.960 0.002 0.000 0.264 32 G HA3 -0.195 3.766 3.960 0.002 0.000 0.264 32 G C 0.029 174.887 174.900 -0.070 0.000 0.975 32 G CA 0.033 45.082 45.100 -0.085 0.000 0.642 32 G HN 0.571 nan 8.290 nan 0.000 0.536 33 I N 1.406 121.913 120.570 -0.105 0.000 2.322 33 I HA 0.235 4.406 4.170 0.002 0.000 0.292 33 I C 0.873 177.010 176.117 0.034 0.000 1.060 33 I CA -0.542 60.742 61.300 -0.026 0.000 1.309 33 I CB 1.147 39.152 38.000 0.009 0.000 1.415 33 I HN 0.062 nan 8.210 nan 0.000 0.492 34 K N 5.677 126.093 120.400 0.027 0.000 2.379 34 K HA 0.319 4.640 4.320 0.002 0.000 0.284 34 K C -0.941 175.679 176.600 0.032 0.000 1.044 34 K CA -0.231 56.077 56.287 0.035 0.000 0.974 34 K CB 0.904 33.417 32.500 0.023 0.000 0.962 34 K HN 0.341 nan 8.250 nan 0.000 0.474 35 V N 4.060 123.993 119.914 0.031 0.000 2.417 35 V HA 0.223 4.344 4.120 0.002 0.000 0.291 35 V C -0.352 175.734 176.094 -0.013 0.000 1.024 35 V CA -0.666 61.610 62.300 -0.040 0.000 0.861 35 V CB 1.831 33.575 31.823 -0.132 0.000 0.985 35 V HN 0.816 nan 8.190 nan 0.000 0.436 36 T N 4.437 118.985 114.554 -0.010 0.000 2.797 36 T HA 0.632 4.983 4.350 0.002 0.000 0.279 36 T C -0.385 174.350 174.700 0.059 0.000 0.991 36 T CA -0.475 61.646 62.100 0.035 0.000 0.979 36 T CB 1.719 70.615 68.868 0.047 0.000 0.943 36 T HN 0.318 nan 8.240 nan 0.000 0.444 37 V N 3.309 123.276 119.914 0.088 0.000 2.459 37 V HA 0.522 4.643 4.120 0.002 0.000 0.295 37 V C -0.083 176.091 176.094 0.133 0.000 1.029 37 V CA -0.745 61.632 62.300 0.129 0.000 0.874 37 V CB 1.658 33.561 31.823 0.133 0.000 0.985 37 V HN 0.872 nan 8.190 nan 0.000 0.438 38 E N 2.740 123.037 120.200 0.161 0.000 2.343 38 E HA 0.527 4.878 4.350 0.002 0.000 0.270 38 E C -1.166 175.384 176.600 -0.085 0.000 0.895 38 E CA -0.738 55.653 56.400 -0.015 0.000 0.767 38 E CB 2.004 31.667 29.700 -0.061 0.000 1.248 38 E HN 0.918 nan 8.360 nan 0.000 0.440 39 H N 0.624 119.495 119.070 -0.331 0.000 2.448 39 H HA 0.364 4.920 4.556 0.002 0.000 0.237 39 H C -2.710 172.415 175.328 -0.339 0.000 1.391 39 H CA -2.174 53.679 56.048 -0.325 0.000 1.477 39 H CB -0.180 29.333 29.762 -0.415 0.000 1.520 39 H HN 0.258 nan 8.280 nan 0.000 0.502 40 P HA 0.135 nan 4.420 nan 0.000 0.276 40 P C -0.116 177.002 177.300 -0.303 0.000 1.252 40 P CA -0.383 62.419 63.100 -0.497 0.000 0.802 40 P CB 1.579 32.827 31.700 -0.753 0.000 1.035 41 D N 1.213 121.481 120.400 -0.220 0.000 2.424 41 D HA 0.020 4.661 4.640 0.002 0.000 0.244 41 D C -0.091 176.149 176.300 -0.101 0.000 1.134 41 D CA 0.185 54.116 54.000 -0.114 0.000 0.881 41 D CB 0.159 40.908 40.800 -0.086 0.000 1.191 41 D HN 0.078 nan 8.370 nan 0.000 0.445 42 K N 2.871 123.249 120.400 -0.036 0.000 4.768 42 K HA -0.177 4.144 4.320 0.002 0.000 0.286 42 K C 0.846 177.393 176.600 -0.089 0.000 0.770 42 K CA 0.469 56.740 56.287 -0.026 0.000 0.824 42 K CB -1.591 30.903 32.500 -0.011 0.000 1.900 42 K HN 0.558 nan 8.250 nan 0.000 0.407 43 L N -0.370 120.777 121.223 -0.127 0.000 2.341 43 L HA 0.006 4.347 4.340 0.002 0.000 0.214 43 L C 2.124 178.916 176.870 -0.131 0.000 1.115 43 L CA 0.758 55.517 54.840 -0.134 0.000 0.820 43 L CB -0.200 41.776 42.059 -0.137 0.000 0.944 43 L HN 0.384 nan 8.230 nan 0.000 0.452 44 E N 1.386 121.309 120.200 -0.461 0.000 2.106 44 E HA -0.277 4.074 4.350 0.002 0.000 0.192 44 E C 1.572 178.108 176.600 -0.106 0.000 0.984 44 E CA 1.771 57.844 56.400 -0.544 0.000 0.806 44 E CB -0.436 28.595 29.700 -1.116 0.000 0.750 44 E HN 0.772 nan 8.360 nan 0.000 0.458 45 E N 0.793 120.944 120.200 -0.081 0.000 2.107 45 E HA -0.052 4.299 4.350 0.002 0.000 0.191 45 E C 2.104 178.704 176.600 0.000 0.000 0.982 45 E CA 0.699 57.091 56.400 -0.013 0.000 0.809 45 E CB 0.054 29.745 29.700 -0.015 0.000 0.756 45 E HN 0.198 nan 8.360 nan 0.000 0.459 46 K N -0.060 120.352 120.400 0.020 0.000 2.288 46 K HA -0.091 4.230 4.320 0.002 0.000 0.201 46 K C 1.754 178.440 176.600 0.142 0.000 1.048 46 K CA 0.377 56.706 56.287 0.071 0.000 0.956 46 K CB -0.022 32.519 32.500 0.067 0.000 0.746 46 K HN 0.035 nan 8.250 nan 0.000 0.461 47 F N 2.960 122.895 119.950 -0.025 0.000 2.075 47 F HA -0.095 4.433 4.527 0.002 0.000 0.297 47 F C -1.226 174.391 175.800 -0.304 0.000 1.113 47 F CA 0.684 58.593 58.000 -0.151 0.000 1.218 47 F CB -0.843 37.956 39.000 -0.335 0.000 0.984 47 F HN -0.005 nan 8.300 nan 0.000 0.472 48 P HA -0.170 nan 4.420 nan 0.000 0.225 48 P C 0.934 178.009 177.300 -0.376 0.000 1.148 48 P CA 1.532 64.305 63.100 -0.544 0.000 0.779 48 P CB -0.183 31.340 31.700 -0.295 0.000 0.780 49 Q N -0.337 119.307 119.800 -0.260 0.000 2.250 49 Q HA -0.016 4.325 4.340 0.002 0.000 0.200 49 Q C 2.132 178.022 176.000 -0.183 0.000 0.941 49 Q CA 1.145 56.845 55.803 -0.171 0.000 0.872 49 Q CB -0.099 28.585 28.738 -0.089 0.000 0.965 49 Q HN 0.230 nan 8.270 nan 0.000 0.480 50 V N -3.488 116.293 119.914 -0.222 0.000 2.949 50 V HA 0.254 4.375 4.120 0.002 0.000 0.245 50 V C 2.007 177.915 176.094 -0.311 0.000 1.086 50 V CA 0.880 63.064 62.300 -0.193 0.000 1.097 50 V CB -0.488 31.288 31.823 -0.077 0.000 0.762 50 V HN 0.168 nan 8.190 nan 0.000 0.470 51 A N 1.099 123.593 122.820 -0.544 0.000 1.930 51 A HA 0.226 4.547 4.320 0.002 0.000 0.217 51 A C 2.285 179.646 177.584 -0.370 0.000 1.175 51 A CA 1.764 53.456 52.037 -0.574 0.000 0.627 51 A CB -0.813 17.553 19.000 -1.057 0.000 0.815 51 A HN 0.922 nan 8.150 nan 0.000 0.443 52 A N -0.300 122.317 122.820 -0.339 0.000 2.239 52 A HA 0.195 4.516 4.320 0.002 0.000 0.209 52 A C 1.285 178.773 177.584 -0.160 0.000 1.171 52 A CA 1.473 53.376 52.037 -0.225 0.000 0.768 52 A CB -0.738 18.140 19.000 -0.204 0.000 0.790 52 A HN 0.705 nan 8.150 nan 0.000 0.478 53 T N -4.421 110.038 114.554 -0.158 0.000 3.532 53 T HA 0.473 4.824 4.350 0.002 0.000 0.241 53 T C 0.880 175.512 174.700 -0.114 0.000 1.238 53 T CA 0.260 62.291 62.100 -0.115 0.000 1.405 53 T CB -0.069 68.745 68.868 -0.090 0.000 0.971 53 T HN 1.336 nan 8.240 nan 0.000 0.640 54 G N 1.385 110.110 108.800 -0.125 0.000 2.352 54 G HA2 -0.243 3.718 3.960 0.002 0.000 0.295 54 G HA3 -0.243 3.718 3.960 0.002 0.000 0.295 54 G C -0.056 174.775 174.900 -0.115 0.000 0.991 54 G CA 0.684 45.717 45.100 -0.112 0.000 0.796 54 G HN 0.660 nan 8.290 nan 0.000 0.511 55 D N -1.275 119.040 120.400 -0.141 0.000 2.621 55 D HA 0.650 5.291 4.640 0.002 0.000 0.255 55 D C 1.045 177.228 176.300 -0.194 0.000 1.122 55 D CA 1.021 54.944 54.000 -0.127 0.000 1.096 55 D CB 1.168 41.917 40.800 -0.085 0.000 1.282 55 D HN 1.138 nan 8.370 nan 0.000 0.619 56 G N 0.399 109.095 108.800 -0.173 0.000 2.553 56 G HA2 -0.143 3.818 3.960 0.002 0.000 0.242 56 G HA3 -0.143 3.818 3.960 0.002 0.000 0.242 56 G C -2.526 172.058 174.900 -0.527 0.000 1.277 56 G CA -0.372 44.500 45.100 -0.380 0.000 0.910 56 G HN 0.505 nan 8.290 nan 0.000 0.576 57 P HA 0.378 nan 4.420 nan 0.000 0.281 57 P C -0.106 176.996 177.300 -0.329 0.000 1.249 57 P CA -0.278 62.371 63.100 -0.751 0.000 0.810 57 P CB 1.068 32.054 31.700 -1.190 0.000 1.008 58 D N 0.806 121.081 120.400 -0.210 0.000 2.234 58 D HA 0.026 4.667 4.640 0.002 0.000 0.205 58 D C 0.842 177.089 176.300 -0.087 0.000 0.962 58 D CA 1.279 55.209 54.000 -0.117 0.000 0.855 58 D CB 0.513 41.259 40.800 -0.090 0.000 0.951 58 D HN 0.402 nan 8.370 nan 0.000 0.500 59 I N -0.827 119.687 120.570 -0.094 0.000 2.722 59 I HA 0.413 4.584 4.170 0.002 0.000 0.295 59 I C -1.956 174.157 176.117 -0.007 0.000 1.161 59 I CA -0.948 60.325 61.300 -0.045 0.000 1.032 59 I CB 3.030 41.041 38.000 0.019 0.000 1.244 59 I HN -0.289 nan 8.210 nan 0.000 0.421 60 I N 6.521 127.051 120.570 -0.067 0.000 2.466 60 I HA 0.480 4.651 4.170 0.002 0.000 0.289 60 I C -1.639 174.609 176.117 0.218 0.000 1.026 60 I CA -0.574 60.758 61.300 0.053 0.000 1.078 60 I CB 1.417 39.187 38.000 -0.385 0.000 1.249 60 I HN 0.537 nan 8.210 nan 0.000 0.429 61 F N 7.997 128.153 119.950 0.343 0.000 2.405 61 F HA 0.483 5.011 4.527 0.001 0.000 0.355 61 F C -0.288 175.825 175.800 0.521 0.000 1.121 61 F CA -0.014 58.211 58.000 0.376 0.000 1.112 61 F CB 0.957 40.121 39.000 0.273 0.000 1.126 61 F HN 0.422 nan 8.300 nan 0.000 0.481 62 W N 1.772 123.228 121.300 0.260 0.000 2.989 62 W HA 0.584 5.245 4.660 0.002 0.000 0.344 62 W C -1.256 175.166 176.519 -0.162 0.000 1.233 62 W CA -1.487 55.935 57.345 0.128 0.000 1.187 62 W CB 1.624 31.263 29.460 0.298 0.000 1.443 62 W HN 0.540 nan 8.180 nan 0.000 0.573 63 A N 1.836 124.350 122.820 -0.510 0.000 2.566 63 A HA -0.047 4.274 4.320 0.002 0.000 0.245 63 A C 1.078 178.524 177.584 -0.229 0.000 1.056 63 A CA 1.330 53.188 52.037 -0.300 0.000 0.757 63 A CB -0.466 18.329 19.000 -0.342 0.000 0.979 63 A HN 0.841 nan 8.150 nan 0.000 0.508 64 H N 1.717 120.558 119.070 -0.382 0.000 2.466 64 H HA -0.228 4.329 4.556 0.001 0.000 0.297 64 H C 1.210 176.434 175.328 -0.174 0.000 1.113 64 H CA 1.686 57.474 56.048 -0.435 0.000 1.273 64 H CB -0.006 29.639 29.762 -0.195 0.000 1.371 64 H HN 0.711 nan 8.280 nan 0.000 0.528 65 D N 0.938 120.914 120.400 -0.706 0.000 2.178 65 D HA -0.168 4.473 4.640 0.002 0.000 0.202 65 D C 1.805 177.997 176.300 -0.180 0.000 0.974 65 D CA 0.652 54.348 54.000 -0.506 0.000 0.841 65 D CB -0.361 40.210 40.800 -0.383 0.000 0.953 65 D HN 0.284 nan 8.370 nan 0.000 0.478 66 R N -0.517 119.938 120.500 -0.074 0.000 2.237 66 R HA -0.003 4.338 4.340 0.002 0.000 0.219 66 R C 1.707 177.771 176.300 -0.392 0.000 1.080 66 R CA 0.220 56.220 56.100 -0.166 0.000 0.995 66 R CB -0.701 29.552 30.300 -0.079 0.000 0.875 66 R HN 0.282 nan 8.270 nan 0.000 0.462 67 F N -0.393 119.305 119.950 -0.422 0.000 2.367 67 F HA 0.119 4.647 4.527 0.002 0.000 0.298 67 F C 2.373 178.012 175.800 -0.268 0.000 1.094 67 F CA 0.648 58.443 58.000 -0.340 0.000 1.409 67 F CB -0.952 38.001 39.000 -0.077 0.000 1.064 67 F HN 0.072 nan 8.300 nan 0.000 0.528 68 G N -0.337 108.421 108.800 -0.069 0.000 2.422 68 G HA2 -0.130 3.831 3.960 0.002 0.000 0.218 68 G HA3 -0.130 3.831 3.960 0.002 0.000 0.218 68 G C 2.059 176.718 174.900 -0.401 0.000 1.140 68 G CA 0.786 45.712 45.100 -0.290 0.000 0.775 68 G HN 0.477 nan 8.290 nan 0.000 0.545 69 G N -0.036 108.649 108.800 -0.192 0.000 2.408 69 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 69 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 69 G C 1.598 176.517 174.900 0.033 0.000 1.150 69 G CA 0.881 45.931 45.100 -0.083 0.000 0.776 69 G HN 0.370 nan 8.290 nan 0.000 0.542 70 Y N 1.106 121.348 120.300 -0.097 0.000 2.263 70 Y HA 0.172 4.723 4.550 0.002 0.000 0.292 70 Y C 3.045 178.851 175.900 -0.157 0.000 1.130 70 Y CA -0.055 57.991 58.100 -0.090 0.000 1.179 70 Y CB -1.126 37.298 38.460 -0.060 0.000 0.998 70 Y HN 0.261 nan 8.280 nan 0.000 0.532 71 A N -0.128 122.612 122.820 -0.134 0.000 1.969 71 A HA -0.212 4.109 4.320 0.002 0.000 0.218 71 A C 2.266 179.736 177.584 -0.190 0.000 1.169 71 A CA 1.438 53.345 52.037 -0.216 0.000 0.635 71 A CB -0.750 18.013 19.000 -0.396 0.000 0.810 71 A HN 0.504 nan 8.150 nan 0.000 0.445 72 Q N 0.179 119.797 119.800 -0.304 0.000 2.170 72 Q HA -0.117 4.224 4.340 0.002 0.000 0.203 72 Q C 0.758 176.782 176.000 0.040 0.000 0.976 72 Q CA 1.580 57.386 55.803 0.004 0.000 0.858 72 Q CB -0.078 28.677 28.738 0.028 0.000 0.907 72 Q HN 0.570 nan 8.270 nan 0.000 0.433 73 S N -0.262 115.440 115.700 0.003 0.000 2.618 73 S HA 0.243 4.713 4.470 0.002 0.000 0.242 73 S C 0.713 175.301 174.600 -0.021 0.000 0.972 73 S CA 0.230 58.427 58.200 -0.006 0.000 1.004 73 S CB 0.512 63.699 63.200 -0.022 0.000 0.778 73 S HN 0.617 nan 8.310 nan 0.000 0.459 74 G N 1.759 110.560 108.800 0.002 0.000 2.420 74 G HA2 -0.303 3.658 3.960 0.002 0.000 0.305 74 G HA3 -0.303 3.658 3.960 0.002 0.000 0.305 74 G C 0.626 175.508 174.900 -0.030 0.000 0.971 74 G CA 0.683 45.783 45.100 0.000 0.000 0.843 74 G HN 0.593 nan 8.290 nan 0.000 0.512 75 L N -1.668 119.529 121.223 -0.043 0.000 2.313 75 L HA 0.261 4.601 4.340 0.002 0.000 0.214 75 L C 1.584 178.438 176.870 -0.026 0.000 1.119 75 L CA 0.437 55.223 54.840 -0.090 0.000 0.809 75 L CB -0.060 41.896 42.059 -0.172 0.000 0.933 75 L HN 0.251 nan 8.230 nan 0.000 0.449 76 L N -0.217 121.010 121.223 0.007 0.000 2.322 76 L HA 0.509 4.850 4.340 0.002 0.000 0.279 76 L C 0.370 177.244 176.870 0.007 0.000 1.036 76 L CA -0.654 54.191 54.840 0.007 0.000 0.807 76 L CB 1.557 43.598 42.059 -0.030 0.000 1.226 76 L HN -0.092 nan 8.230 nan 0.000 0.433 77 A N 2.193 125.017 122.820 0.008 0.000 2.425 77 A HA 0.176 4.497 4.320 0.002 0.000 0.249 77 A C 0.016 177.610 177.584 0.018 0.000 1.084 77 A CA -0.243 51.801 52.037 0.012 0.000 0.781 77 A CB 0.263 19.272 19.000 0.015 0.000 1.019 77 A HN 0.778 nan 8.150 nan 0.000 0.490 78 E N 1.393 121.603 120.200 0.017 0.000 2.316 78 E HA 0.367 4.718 4.350 0.002 0.000 0.275 78 E C -0.331 176.266 176.600 -0.005 0.000 1.029 78 E CA -0.333 56.075 56.400 0.013 0.000 0.871 78 E CB 0.292 30.001 29.700 0.015 0.000 1.022 78 E HN 0.557 nan 8.360 nan 0.000 0.418 79 I N 1.292 121.840 120.570 -0.038 0.000 2.488 79 I HA 0.462 4.633 4.170 0.002 0.000 0.299 79 I C -0.363 175.703 176.117 -0.085 0.000 0.984 79 I CA -0.683 60.572 61.300 -0.076 0.000 1.250 79 I CB 1.993 39.845 38.000 -0.247 0.000 1.389 79 I HN 0.362 nan 8.210 nan 0.000 0.488 80 T N 2.062 116.589 114.554 -0.045 0.000 3.141 80 T HA 0.545 4.896 4.350 0.002 0.000 0.377 80 T C -2.723 171.967 174.700 -0.017 0.000 1.258 80 T CA -1.315 60.761 62.100 -0.041 0.000 1.263 80 T CB 0.615 69.474 68.868 -0.015 0.000 1.066 80 T HN 0.569 nan 8.240 nan 0.000 0.546 81 P HA 0.367 nan 4.420 nan 0.000 0.304 81 P C -0.434 176.885 177.300 0.032 0.000 1.366 81 P CA -0.398 62.715 63.100 0.021 0.000 0.859 81 P CB 1.227 32.998 31.700 0.117 0.000 0.961 82 D N 2.629 123.069 120.400 0.068 0.000 2.400 82 D HA -0.059 4.582 4.640 0.002 0.000 0.238 82 D C 0.899 177.253 176.300 0.091 0.000 1.157 82 D CA -0.162 53.874 54.000 0.060 0.000 0.889 82 D CB 1.594 42.433 40.800 0.066 0.000 1.199 82 D HN 0.289 nan 8.370 nan 0.000 0.436 83 K N 0.714 121.136 120.400 0.037 0.000 2.152 83 K HA -0.183 4.138 4.320 0.002 0.000 0.206 83 K C 2.003 178.644 176.600 0.068 0.000 1.048 83 K CA 1.218 57.517 56.287 0.020 0.000 0.933 83 K CB -0.319 32.178 32.500 -0.006 0.000 0.721 83 K HN 0.575 nan 8.250 nan 0.000 0.447 84 A N 0.852 123.724 122.820 0.087 0.000 1.903 84 A HA -0.237 4.084 4.320 0.002 0.000 0.219 84 A C 1.975 179.639 177.584 0.133 0.000 1.191 84 A CA 1.689 53.782 52.037 0.094 0.000 0.638 84 A CB -0.861 18.196 19.000 0.095 0.000 0.823 84 A HN 0.480 nan 8.150 nan 0.000 0.451 85 F N 0.588 120.588 119.950 0.083 0.000 2.186 85 F HA -0.161 4.367 4.527 0.002 0.000 0.299 85 F C 2.570 178.514 175.800 0.240 0.000 1.090 85 F CA 1.995 60.083 58.000 0.148 0.000 1.307 85 F CB -0.262 38.845 39.000 0.178 0.000 1.019 85 F HN 0.316 nan 8.300 nan 0.000 0.489 86 Q N -0.307 119.672 119.800 0.298 0.000 2.181 86 Q HA -0.216 4.125 4.340 0.002 0.000 0.205 86 Q C 1.090 177.272 176.000 0.303 0.000 0.980 86 Q CA 1.628 57.600 55.803 0.282 0.000 0.862 86 Q CB -0.337 28.315 28.738 -0.143 0.000 0.905 86 Q HN 0.429 nan 8.270 nan 0.000 0.429 87 D N 0.013 120.474 120.400 0.102 0.000 2.349 87 D HA -0.008 4.633 4.640 0.002 0.000 0.224 87 D C 1.089 177.351 176.300 -0.063 0.000 1.029 87 D CA 0.530 54.554 54.000 0.040 0.000 0.879 87 D CB 0.148 40.958 40.800 0.016 0.000 0.906 87 D HN 0.171 nan 8.370 nan 0.000 0.528 88 K N -0.341 119.967 120.400 -0.153 0.000 2.228 88 K HA 0.043 4.364 4.320 0.002 0.000 0.202 88 K C 0.251 176.674 176.600 -0.294 0.000 1.051 88 K CA 0.344 56.469 56.287 -0.269 0.000 0.960 88 K CB 0.452 32.685 32.500 -0.444 0.000 0.743 88 K HN 0.037 nan 8.250 nan 0.000 0.458 89 L N -0.039 121.037 121.223 -0.244 0.000 2.352 89 L HA 0.256 4.597 4.340 0.002 0.000 0.269 89 L C -0.239 176.478 176.870 -0.255 0.000 1.034 89 L CA -0.787 53.870 54.840 -0.306 0.000 0.806 89 L CB 0.300 42.065 42.059 -0.490 0.000 1.244 89 L HN -0.066 nan 8.230 nan 0.000 0.447 90 Y N 2.648 122.811 120.300 -0.227 0.000 2.526 90 Y HA 0.055 4.606 4.550 0.002 0.000 0.330 90 Y C -1.201 174.612 175.900 -0.145 0.000 1.156 90 Y CA -0.925 57.097 58.100 -0.130 0.000 1.419 90 Y CB -0.043 38.336 38.460 -0.136 0.000 1.250 90 Y HN 0.537 nan 8.280 nan 0.000 0.540 91 P HA -0.329 nan 4.420 nan 0.000 0.218 91 P C 1.575 179.023 177.300 0.246 0.000 1.165 91 P CA 2.092 65.378 63.100 0.310 0.000 0.922 91 P CB -0.254 31.614 31.700 0.279 0.000 0.794 92 F N 0.341 120.385 119.950 0.157 0.000 2.333 92 F HA -0.126 4.402 4.527 0.002 0.000 0.300 92 F C 1.941 177.766 175.800 0.042 0.000 1.083 92 F CA 1.754 59.805 58.000 0.084 0.000 1.395 92 F CB -2.237 36.781 39.000 0.031 0.000 1.056 92 F HN -0.040 nan 8.300 nan 0.000 0.529 93 T N -2.947 111.050 114.554 -0.928 0.000 2.821 93 T HA -0.224 4.127 4.350 0.002 0.000 0.267 93 T C 1.600 176.102 174.700 -0.329 0.000 1.046 93 T CA 1.260 62.895 62.100 -0.775 0.000 1.139 93 T CB -1.295 67.073 68.868 -0.834 0.000 0.871 93 T HN 0.600 nan 8.240 nan 0.000 0.454 94 W N 2.155 123.386 121.300 -0.115 0.000 2.363 94 W HA -0.007 4.654 4.660 0.002 0.000 0.296 94 W C 2.024 178.566 176.519 0.037 0.000 1.212 94 W CA 0.414 57.752 57.345 -0.012 0.000 1.260 94 W CB -0.265 29.207 29.460 0.020 0.000 1.131 94 W HN 0.224 nan 8.180 nan 0.000 0.530 95 D N 0.016 120.578 120.400 0.271 0.000 2.311 95 D HA -0.140 4.501 4.640 0.002 0.000 0.212 95 D C 1.965 178.375 176.300 0.184 0.000 0.972 95 D CA 1.455 55.585 54.000 0.218 0.000 0.887 95 D CB -0.498 40.356 40.800 0.089 0.000 0.915 95 D HN 0.201 nan 8.370 nan 0.000 0.497 96 A N 0.205 123.095 122.820 0.117 0.000 2.218 96 A HA 0.076 4.397 4.320 0.002 0.000 0.209 96 A C 1.464 179.206 177.584 0.263 0.000 1.168 96 A CA 0.297 52.405 52.037 0.118 0.000 0.804 96 A CB 0.215 19.043 19.000 -0.287 0.000 0.834 96 A HN 0.165 nan 8.150 nan 0.000 0.482 97 V N -2.275 117.790 119.914 0.252 0.000 2.804 97 V HA 0.483 4.604 4.120 0.002 0.000 0.360 97 V C -0.284 175.992 176.094 0.304 0.000 1.282 97 V CA -0.825 61.648 62.300 0.288 0.000 1.274 97 V CB -0.839 31.139 31.823 0.258 0.000 1.415 97 V HN 0.357 nan 8.190 nan 0.000 0.610 98 R N 0.455 121.151 120.500 0.326 0.000 2.778 98 R HA 0.717 5.058 4.340 0.002 0.000 0.277 98 R C -1.844 174.682 176.300 0.377 0.000 0.977 98 R CA -0.822 55.455 56.100 0.294 0.000 0.950 98 R CB 2.637 33.086 30.300 0.249 0.000 1.165 98 R HN 0.397 nan 8.270 nan 0.000 0.474 99 Y N 1.753 122.136 120.300 0.139 0.000 2.307 99 Y HA 0.150 4.701 4.550 0.002 0.000 0.323 99 Y C -0.674 175.265 175.900 0.065 0.000 1.100 99 Y CA -0.971 57.201 58.100 0.120 0.000 1.140 99 Y CB 1.039 39.572 38.460 0.122 0.000 1.159 99 Y HN 0.747 nan 8.280 nan 0.000 0.436 100 N N 4.076 122.626 118.700 -0.250 0.000 2.721 100 N HA -0.223 4.518 4.740 0.002 0.000 0.249 100 N C 1.029 176.488 175.510 -0.084 0.000 1.072 100 N CA 1.828 54.755 53.050 -0.206 0.000 0.710 100 N CB -1.104 37.245 38.487 -0.231 0.000 0.993 100 N HN 1.451 nan 8.380 nan 0.000 0.547 101 G N -1.537 107.234 108.800 -0.048 0.000 2.234 101 G HA2 -0.371 3.590 3.960 0.002 0.000 0.260 101 G HA3 -0.371 3.590 3.960 0.002 0.000 0.260 101 G C 0.121 175.026 174.900 0.009 0.000 0.987 101 G CA 0.916 45.999 45.100 -0.028 0.000 0.625 101 G HN 0.470 nan 8.290 nan 0.000 0.532 102 K N 0.739 121.165 120.400 0.044 0.000 2.258 102 K HA 0.638 4.958 4.320 0.002 0.000 0.284 102 K C 0.720 177.374 176.600 0.090 0.000 1.051 102 K CA -0.400 55.922 56.287 0.057 0.000 0.923 102 K CB 1.085 33.631 32.500 0.077 0.000 1.046 102 K HN 0.247 nan 8.250 nan 0.000 0.474 103 L N 5.185 126.435 121.223 0.044 0.000 2.360 103 L HA 0.130 4.471 4.340 0.002 0.000 0.276 103 L C 0.761 177.667 176.870 0.060 0.000 1.121 103 L CA -0.031 54.844 54.840 0.059 0.000 0.845 103 L CB 0.281 42.318 42.059 -0.037 0.000 1.143 103 L HN 0.726 nan 8.230 nan 0.000 0.452 104 I N 0.033 120.675 120.570 0.120 0.000 4.240 104 I HA 0.601 4.772 4.170 0.002 0.000 0.331 104 I C 0.311 176.507 176.117 0.131 0.000 1.381 104 I CA -0.048 61.320 61.300 0.113 0.000 1.136 104 I CB 0.576 38.665 38.000 0.149 0.000 1.137 104 I HN 0.415 nan 8.210 nan 0.000 0.411 105 A N -0.319 122.593 122.820 0.152 0.000 2.601 105 A HA 0.728 5.049 4.320 0.002 0.000 0.291 105 A C -2.016 175.629 177.584 0.101 0.000 1.075 105 A CA -0.477 51.672 52.037 0.186 0.000 0.671 105 A CB 0.472 19.754 19.000 0.470 0.000 1.277 105 A HN 0.094 nan 8.150 nan 0.000 0.417 106 Y N 0.854 121.271 120.300 0.194 0.000 2.327 106 Y HA 0.448 4.999 4.550 0.002 0.000 0.336 106 Y C -2.170 173.718 175.900 -0.020 0.000 1.035 106 Y CA -1.785 56.402 58.100 0.145 0.000 1.165 106 Y CB 0.981 39.519 38.460 0.131 0.000 1.181 106 Y HN 0.373 nan 8.280 nan 0.000 0.494 107 P HA 0.084 nan 4.420 nan 0.000 0.271 107 P C -0.074 177.186 177.300 -0.067 0.000 1.216 107 P CA 0.220 63.225 63.100 -0.158 0.000 0.776 107 P CB 1.132 32.583 31.700 -0.416 0.000 0.881 108 I N 0.646 121.205 120.570 -0.017 0.000 3.623 108 I HA 0.310 4.481 4.170 0.002 0.000 0.253 108 I C 0.904 177.041 176.117 0.033 0.000 1.144 108 I CA 0.336 61.673 61.300 0.061 0.000 1.461 108 I CB -1.110 37.002 38.000 0.188 0.000 1.575 108 I HN 0.242 nan 8.210 nan 0.000 0.445 109 A N 1.174 124.005 122.820 0.020 0.000 2.384 109 A HA 0.767 5.088 4.320 0.002 0.000 0.312 109 A C -0.955 176.617 177.584 -0.020 0.000 1.113 109 A CA -0.370 51.678 52.037 0.017 0.000 0.779 109 A CB 2.059 21.079 19.000 0.033 0.000 1.307 109 A HN -0.052 nan 8.150 nan 0.000 0.436 110 V N 0.982 120.894 119.914 -0.002 0.000 2.588 110 V HA 0.584 4.705 4.120 0.002 0.000 0.304 110 V C -0.335 175.779 176.094 0.033 0.000 1.042 110 V CA -0.448 61.859 62.300 0.012 0.000 0.877 110 V CB 1.619 33.466 31.823 0.039 0.000 0.996 110 V HN 1.010 nan 8.190 nan 0.000 0.425 111 E N 3.007 123.243 120.200 0.060 0.000 2.293 111 E HA 0.861 5.212 4.350 0.002 0.000 0.270 111 E C -1.050 175.627 176.600 0.128 0.000 0.879 111 E CA -0.560 55.888 56.400 0.079 0.000 0.756 111 E CB 2.336 32.108 29.700 0.119 0.000 1.208 111 E HN 1.004 nan 8.360 nan 0.000 0.428 112 A N 3.588 126.467 122.820 0.099 0.000 2.599 112 A HA 0.374 4.695 4.320 0.002 0.000 0.294 112 A C -1.403 176.201 177.584 0.034 0.000 1.055 112 A CA -0.780 51.318 52.037 0.102 0.000 0.683 112 A CB 0.639 19.668 19.000 0.048 0.000 1.278 112 A HN 0.608 nan 8.150 nan 0.000 0.412 113 L N 1.297 122.538 121.223 0.029 0.000 2.473 113 L HA 0.475 4.816 4.340 0.002 0.000 0.268 113 L C 0.529 177.388 176.870 -0.019 0.000 1.215 113 L CA 0.116 54.947 54.840 -0.016 0.000 0.823 113 L CB 0.983 43.034 42.059 -0.013 0.000 1.099 113 L HN 0.792 nan 8.230 nan 0.000 0.483 114 S N 1.070 116.763 115.700 -0.012 0.000 2.618 114 S HA 0.500 4.971 4.470 0.002 0.000 0.277 114 S C -1.061 173.529 174.600 -0.016 0.000 1.138 114 S CA -0.730 57.473 58.200 0.006 0.000 0.844 114 S CB 1.955 65.196 63.200 0.069 0.000 1.127 114 S HN 0.356 nan 8.310 nan 0.000 0.474 115 L N 2.262 123.467 121.223 -0.030 0.000 2.367 115 L HA 0.538 4.879 4.340 0.002 0.000 0.275 115 L C -1.144 175.740 176.870 0.024 0.000 1.129 115 L CA 0.232 55.039 54.840 -0.056 0.000 0.839 115 L CB -0.278 41.718 42.059 -0.104 0.000 1.133 115 L HN 0.558 nan 8.230 nan 0.000 0.453 116 I N 6.424 126.965 120.570 -0.049 0.000 2.433 116 I HA 0.398 4.569 4.170 0.002 0.000 0.292 116 I C -1.142 174.957 176.117 -0.029 0.000 1.001 116 I CA -0.866 60.376 61.300 -0.098 0.000 1.119 116 I CB 1.453 39.219 38.000 -0.391 0.000 1.289 116 I HN 0.658 nan 8.210 nan 0.000 0.438 117 Y N 3.651 123.986 120.300 0.059 0.000 2.544 117 Y HA 0.480 5.031 4.550 0.002 0.000 0.342 117 Y C -0.900 175.242 175.900 0.404 0.000 1.062 117 Y CA -1.477 56.771 58.100 0.246 0.000 1.023 117 Y CB 0.907 39.425 38.460 0.098 0.000 1.308 117 Y HN 0.466 nan 8.280 nan 0.000 0.457 118 N N 3.188 122.146 118.700 0.430 0.000 2.402 118 N HA 0.126 4.866 4.740 0.002 0.000 0.252 118 N C 0.328 175.915 175.510 0.129 0.000 1.118 118 N CA 0.097 53.228 53.050 0.135 0.000 0.945 118 N CB 0.906 39.388 38.487 -0.008 0.000 1.147 118 N HN 0.911 nan 8.380 nan 0.000 0.495 119 K N 1.954 122.350 120.400 -0.006 0.000 2.103 119 K HA -0.147 4.174 4.320 0.002 0.000 0.207 119 K C 0.576 177.213 176.600 0.061 0.000 1.048 119 K CA 1.411 57.732 56.287 0.057 0.000 0.930 119 K CB 0.246 32.713 32.500 -0.055 0.000 0.716 119 K HN 0.553 nan 8.250 nan 0.000 0.444 120 D N 0.909 121.317 120.400 0.013 0.000 2.097 120 D HA -0.123 4.518 4.640 0.002 0.000 0.197 120 D C 2.016 178.326 176.300 0.018 0.000 0.984 120 D CA 1.026 55.028 54.000 0.002 0.000 0.826 120 D CB -0.172 40.614 40.800 -0.023 0.000 0.973 120 D HN 0.153 nan 8.370 nan 0.000 0.460 121 L N -0.473 120.766 121.223 0.025 0.000 2.156 121 L HA 0.001 4.342 4.340 0.002 0.000 0.208 121 L C 0.713 177.618 176.870 0.058 0.000 1.095 121 L CA 0.444 55.305 54.840 0.034 0.000 0.770 121 L CB 0.143 42.221 42.059 0.031 0.000 0.914 121 L HN 0.008 nan 8.230 nan 0.000 0.439 122 L N 0.175 121.461 121.223 0.104 0.000 2.563 122 L HA 0.345 4.686 4.340 0.002 0.000 0.259 122 L C -2.201 174.762 176.870 0.154 0.000 1.034 122 L CA -1.155 53.746 54.840 0.103 0.000 0.899 122 L CB 1.240 43.363 42.059 0.107 0.000 1.159 122 L HN -0.285 nan 8.230 nan 0.000 0.456 123 P HA 0.032 nan 4.420 nan 0.000 0.229 123 P C -0.450 176.884 177.300 0.056 0.000 1.160 123 P CA 0.767 63.937 63.100 0.116 0.000 0.777 123 P CB 0.250 31.982 31.700 0.054 0.000 0.814 124 N N 1.094 119.772 118.700 -0.038 0.000 2.851 124 N HA 0.221 4.962 4.740 0.002 0.000 0.248 124 N C -2.556 172.822 175.510 -0.220 0.000 1.221 124 N CA -1.261 51.716 53.050 -0.122 0.000 0.847 124 N CB 0.947 39.388 38.487 -0.076 0.000 1.150 124 N HN 0.191 nan 8.380 nan 0.000 0.507 125 P HA 0.137 nan 4.420 nan 0.000 0.267 125 P C -2.412 174.704 177.300 -0.307 0.000 1.200 125 P CA -0.604 62.209 63.100 -0.479 0.000 0.772 125 P CB 0.051 31.197 31.700 -0.924 0.000 0.855 126 P HA 0.197 nan 4.420 nan 0.000 0.276 126 P C 0.252 177.424 177.300 -0.213 0.000 1.244 126 P CA -0.233 62.754 63.100 -0.189 0.000 0.801 126 P CB 1.101 32.704 31.700 -0.162 0.000 1.006 127 K N -0.271 120.032 120.400 -0.162 0.000 2.354 127 K HA 0.129 4.450 4.320 0.002 0.000 0.194 127 K C 0.685 177.202 176.600 -0.139 0.000 1.038 127 K CA 0.644 56.841 56.287 -0.150 0.000 1.052 127 K CB 0.118 32.556 32.500 -0.104 0.000 0.861 127 K HN 0.647 nan 8.250 nan 0.000 0.535 128 T N -3.718 110.759 114.554 -0.128 0.000 2.881 128 T HA 0.267 4.618 4.350 0.002 0.000 0.290 128 T C 0.484 175.154 174.700 -0.049 0.000 1.000 128 T CA -0.873 61.190 62.100 -0.063 0.000 0.978 128 T CB 0.943 69.803 68.868 -0.013 0.000 0.997 128 T HN 0.099 nan 8.240 nan 0.000 0.443 129 W N 1.551 122.823 121.300 -0.045 0.000 2.305 129 W HA -0.109 4.552 4.660 0.001 0.000 0.308 129 W C 2.120 178.677 176.519 0.064 0.000 1.226 129 W CA 1.696 59.011 57.345 -0.049 0.000 1.253 129 W CB -0.315 28.973 29.460 -0.286 0.000 1.146 129 W HN 0.816 nan 8.180 nan 0.000 0.507 130 E N -0.109 120.227 120.200 0.228 0.000 2.171 130 E HA -0.260 4.091 4.350 0.002 0.000 0.197 130 E C 1.786 178.539 176.600 0.255 0.000 0.997 130 E CA 2.010 58.579 56.400 0.282 0.000 0.810 130 E CB -0.469 29.311 29.700 0.132 0.000 0.738 130 E HN 0.556 nan 8.360 nan 0.000 0.467 131 E N -0.095 120.189 120.200 0.139 0.000 2.489 131 E HA -0.002 4.349 4.350 0.002 0.000 0.193 131 E C 1.675 178.308 176.600 0.056 0.000 1.057 131 E CA 0.136 56.581 56.400 0.074 0.000 0.866 131 E CB -0.060 29.649 29.700 0.015 0.000 0.916 131 E HN 0.255 nan 8.360 nan 0.000 0.500 132 I N 1.836 122.472 120.570 0.109 0.000 2.252 132 I HA -0.144 4.027 4.170 0.002 0.000 0.245 132 I C -0.650 175.432 176.117 -0.057 0.000 1.102 132 I CA 0.737 62.072 61.300 0.057 0.000 1.385 132 I CB -0.855 37.233 38.000 0.148 0.000 1.064 132 I HN 0.085 nan 8.210 nan 0.000 0.414 133 P HA -0.288 nan 4.420 nan 0.000 0.213 133 P C 1.540 178.652 177.300 -0.313 0.000 1.176 133 P CA 2.325 65.135 63.100 -0.483 0.000 0.919 133 P CB -0.148 31.434 31.700 -0.197 0.000 0.791 134 A N -0.785 121.979 122.820 -0.094 0.000 1.903 134 A HA -0.236 4.085 4.320 0.002 0.000 0.219 134 A C 2.216 179.779 177.584 -0.036 0.000 1.191 134 A CA 2.039 54.056 52.037 -0.033 0.000 0.638 134 A CB -1.797 17.204 19.000 0.002 0.000 0.823 134 A HN 0.190 nan 8.150 nan 0.000 0.451 135 L N 0.190 121.388 121.223 -0.042 0.000 2.042 135 L HA -0.192 4.149 4.340 0.002 0.000 0.210 135 L C 1.886 178.746 176.870 -0.018 0.000 1.076 135 L CA 2.817 57.642 54.840 -0.025 0.000 0.749 135 L CB -0.819 41.224 42.059 -0.027 0.000 0.893 135 L HN 0.535 nan 8.230 nan 0.000 0.432 136 D N -1.092 119.277 120.400 -0.053 0.000 2.123 136 D HA -0.177 4.464 4.640 0.002 0.000 0.200 136 D C 2.105 178.438 176.300 0.056 0.000 0.976 136 D CA 1.134 55.136 54.000 0.002 0.000 0.831 136 D CB 0.068 40.856 40.800 -0.020 0.000 0.974 136 D HN 0.308 nan 8.370 nan 0.000 0.469 137 K N 0.205 120.635 120.400 0.050 0.000 2.152 137 K HA -0.167 4.154 4.320 0.002 0.000 0.206 137 K C 2.100 178.730 176.600 0.051 0.000 1.048 137 K CA 1.070 57.410 56.287 0.087 0.000 0.933 137 K CB -0.039 32.514 32.500 0.089 0.000 0.721 137 K HN 0.304 nan 8.250 nan 0.000 0.447 138 E N 0.706 120.924 120.200 0.031 0.000 2.028 138 E HA -0.122 4.229 4.350 0.002 0.000 0.191 138 E C 1.979 178.596 176.600 0.027 0.000 0.988 138 E CA 0.921 57.336 56.400 0.024 0.000 0.799 138 E CB 0.018 29.726 29.700 0.014 0.000 0.755 138 E HN 0.194 nan 8.360 nan 0.000 0.447 139 L N 0.878 122.119 121.223 0.031 0.000 2.291 139 L HA -0.119 4.222 4.340 0.002 0.000 0.214 139 L C 2.327 179.220 176.870 0.038 0.000 1.120 139 L CA 0.620 55.480 54.840 0.033 0.000 0.799 139 L CB -0.127 41.955 42.059 0.038 0.000 0.925 139 L HN -0.032 nan 8.230 nan 0.000 0.446 140 K N 0.319 120.748 120.400 0.048 0.000 2.147 140 K HA -0.064 4.257 4.320 0.002 0.000 0.205 140 K C 2.077 178.698 176.600 0.034 0.000 1.049 140 K CA 1.320 57.636 56.287 0.049 0.000 0.936 140 K CB -0.239 32.301 32.500 0.066 0.000 0.722 140 K HN 0.277 nan 8.250 nan 0.000 0.446 141 A N 1.939 124.778 122.820 0.031 0.000 2.172 141 A HA -0.140 4.181 4.320 0.002 0.000 0.216 141 A C 1.162 178.756 177.584 0.017 0.000 1.154 141 A CA 1.100 53.151 52.037 0.023 0.000 0.701 141 A CB -0.242 18.771 19.000 0.022 0.000 0.789 141 A HN 0.401 nan 8.150 nan 0.000 0.465 142 K N -2.106 118.305 120.400 0.018 0.000 2.934 142 K HA 0.464 4.785 4.320 0.002 0.000 0.210 142 K C 0.576 177.185 176.600 0.014 0.000 1.122 142 K CA 0.025 56.319 56.287 0.013 0.000 1.033 142 K CB -0.250 32.256 32.500 0.011 0.000 0.779 142 K HN 0.573 nan 8.250 nan 0.000 0.459 143 G N 1.601 110.412 108.800 0.017 0.000 2.198 143 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 143 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 143 G C -0.409 174.502 174.900 0.019 0.000 1.025 143 G CA 0.268 45.378 45.100 0.016 0.000 0.769 143 G HN 0.298 nan 8.290 nan 0.000 0.507 144 K N -0.259 120.157 120.400 0.026 0.000 2.395 144 K HA 0.776 5.097 4.320 0.002 0.000 0.245 144 K C 0.245 176.875 176.600 0.050 0.000 1.017 144 K CA -0.117 56.190 56.287 0.033 0.000 0.852 144 K CB 1.852 34.369 32.500 0.029 0.000 1.311 144 K HN 0.539 nan 8.250 nan 0.000 0.452 145 S N -1.147 114.591 115.700 0.063 0.000 2.621 145 S HA 0.589 5.060 4.470 0.002 0.000 0.302 145 S C 0.819 175.474 174.600 0.093 0.000 1.093 145 S CA -0.407 57.844 58.200 0.084 0.000 1.017 145 S CB 1.828 65.084 63.200 0.093 0.000 1.077 145 S HN 0.590 nan 8.310 nan 0.000 0.517 146 A N 0.807 123.683 122.820 0.094 0.000 1.854 146 A HA 0.365 4.686 4.320 0.002 0.000 0.214 146 A C 0.541 178.197 177.584 0.120 0.000 1.192 146 A CA 1.071 53.159 52.037 0.085 0.000 0.611 146 A CB -0.593 18.439 19.000 0.052 0.000 0.832 146 A HN 0.923 nan 8.150 nan 0.000 0.442 147 L N -1.533 119.782 121.223 0.155 0.000 2.482 147 L HA 0.712 5.053 4.340 0.002 0.000 0.263 147 L C -1.251 175.765 176.870 0.244 0.000 0.957 147 L CA -0.113 54.855 54.840 0.213 0.000 0.836 147 L CB 1.873 44.083 42.059 0.252 0.000 1.324 147 L HN 0.323 nan 8.230 nan 0.000 0.406 148 M N 6.140 125.899 119.600 0.265 0.000 2.183 148 M HA 0.547 5.027 4.480 0.002 0.000 0.277 148 M C -1.597 174.872 176.300 0.282 0.000 0.995 148 M CA -0.365 55.052 55.300 0.196 0.000 0.969 148 M CB 1.772 34.446 32.600 0.123 0.000 1.659 148 M HN 0.576 nan 8.290 nan 0.000 0.462 149 F N 0.564 120.566 119.950 0.087 0.000 2.685 149 F HA 0.620 5.148 4.527 0.001 0.000 0.315 149 F C -0.585 175.234 175.800 0.032 0.000 1.126 149 F CA -1.327 56.715 58.000 0.069 0.000 0.950 149 F CB 0.862 39.961 39.000 0.165 0.000 1.360 149 F HN 0.417 nan 8.300 nan 0.000 0.469 150 N N 1.863 120.580 118.700 0.029 0.000 2.406 150 N HA 0.127 4.868 4.740 0.002 0.000 0.274 150 N C 0.219 175.656 175.510 -0.122 0.000 1.249 150 N CA 0.152 53.092 53.050 -0.182 0.000 0.951 150 N CB 0.277 38.437 38.487 -0.544 0.000 1.241 150 N HN 0.805 nan 8.380 nan 0.000 0.485 151 L N 1.953 123.055 121.223 -0.200 0.000 2.477 151 L HA 0.044 4.385 4.340 0.002 0.000 0.220 151 L C 1.728 178.594 176.870 -0.007 0.000 1.106 151 L CA 0.142 54.904 54.840 -0.130 0.000 0.851 151 L CB -0.089 41.841 42.059 -0.215 0.000 0.994 151 L HN 0.421 nan 8.230 nan 0.000 0.462 152 Q N 0.366 120.156 119.800 -0.017 0.000 2.224 152 Q HA -0.068 4.272 4.340 0.002 0.000 0.203 152 Q C 0.609 176.645 176.000 0.059 0.000 0.970 152 Q CA 0.966 56.773 55.803 0.006 0.000 0.865 152 Q CB -0.121 28.607 28.738 -0.017 0.000 0.922 152 Q HN 0.362 nan 8.270 nan 0.000 0.445 153 E N -0.480 119.797 120.200 0.127 0.000 2.221 153 E HA 0.205 4.556 4.350 0.002 0.000 0.268 153 E C -2.045 174.774 176.600 0.364 0.000 0.933 153 E CA -2.352 54.178 56.400 0.217 0.000 0.809 153 E CB 1.828 31.684 29.700 0.260 0.000 1.190 153 E HN -0.214 nan 8.360 nan 0.000 0.406 154 P HA -0.014 nan 4.420 nan 0.000 0.222 154 P C 0.805 178.490 177.300 0.641 0.000 1.157 154 P CA 0.459 63.854 63.100 0.492 0.000 0.816 154 P CB -0.050 31.948 31.700 0.495 0.000 0.813 155 Y N -0.167 120.348 120.300 0.358 0.000 2.228 155 Y HA -0.243 4.308 4.550 0.002 0.000 0.285 155 Y C 1.519 177.588 175.900 0.283 0.000 1.178 155 Y CA 1.727 59.983 58.100 0.260 0.000 1.202 155 Y CB -0.746 37.597 38.460 -0.194 0.000 0.974 155 Y HN -0.166 nan 8.280 nan 0.000 0.527 156 F N -1.574 118.679 119.950 0.505 0.000 2.530 156 F HA 0.003 4.530 4.527 0.001 0.000 0.292 156 F C 2.407 178.491 175.800 0.473 0.000 1.109 156 F CA 1.157 59.441 58.000 0.473 0.000 1.450 156 F CB -0.559 38.788 39.000 0.578 0.000 1.114 156 F HN 0.015 nan 8.300 nan 0.000 0.560 157 T N -3.278 111.665 114.554 0.648 0.000 3.051 157 T HA -0.133 4.218 4.350 0.002 0.000 0.255 157 T C 1.881 176.794 174.700 0.354 0.000 1.085 157 T CA 0.004 62.409 62.100 0.507 0.000 1.109 157 T CB -0.682 68.417 68.868 0.385 0.000 0.921 157 T HN 0.463 nan 8.240 nan 0.000 0.488 158 W N 2.924 124.357 121.300 0.222 0.000 2.315 158 W HA -0.115 4.547 4.660 0.002 0.000 0.323 158 W C -1.552 174.948 176.519 -0.031 0.000 1.233 158 W CA 1.504 58.925 57.345 0.128 0.000 1.267 158 W CB -1.278 28.339 29.460 0.261 0.000 1.160 158 W HN 0.239 nan 8.180 nan 0.000 0.474 159 P HA -0.283 nan 4.420 nan 0.000 0.222 159 P C 1.715 178.872 177.300 -0.238 0.000 1.155 159 P CA 2.472 65.503 63.100 -0.116 0.000 0.890 159 P CB -0.625 31.078 31.700 0.004 0.000 0.790 160 L N -1.819 119.224 121.223 -0.300 0.000 2.131 160 L HA 0.014 4.354 4.340 0.002 0.000 0.206 160 L C 2.242 178.731 176.870 -0.634 0.000 1.087 160 L CA 1.453 55.918 54.840 -0.625 0.000 0.767 160 L CB -1.090 40.354 42.059 -1.025 0.000 0.917 160 L HN -0.147 nan 8.230 nan 0.000 0.441 161 I N 0.240 120.493 120.570 -0.528 0.000 2.179 161 I HA -0.249 3.921 4.170 0.002 0.000 0.242 161 I C 2.520 178.234 176.117 -0.672 0.000 1.088 161 I CA 1.331 62.307 61.300 -0.540 0.000 1.357 161 I CB -0.539 37.202 38.000 -0.433 0.000 1.051 161 I HN 0.365 nan 8.210 nan 0.000 0.409 162 A N 0.487 122.692 122.820 -1.026 0.000 2.119 162 A HA -0.018 4.303 4.320 0.002 0.000 0.217 162 A C 2.479 179.810 177.584 -0.422 0.000 1.153 162 A CA 1.257 52.740 52.037 -0.924 0.000 0.692 162 A CB -0.649 17.572 19.000 -1.299 0.000 0.799 162 A HN 0.429 nan 8.150 nan 0.000 0.458 163 A N 0.443 123.059 122.820 -0.339 0.000 1.881 163 A HA -0.313 4.008 4.320 0.002 0.000 0.219 163 A C 1.894 179.458 177.584 -0.034 0.000 1.215 163 A CA 2.433 54.391 52.037 -0.132 0.000 0.648 163 A CB -0.654 18.315 19.000 -0.052 0.000 0.832 163 A HN 0.489 nan 8.150 nan 0.000 0.455 164 D N -3.040 117.375 120.400 0.025 0.000 2.333 164 D HA 0.245 4.886 4.640 0.002 0.000 0.208 164 D C 1.213 177.514 176.300 0.002 0.000 0.984 164 D CA 1.451 55.474 54.000 0.038 0.000 0.873 164 D CB 0.232 41.095 40.800 0.104 0.000 0.935 164 D HN 0.434 nan 8.370 nan 0.000 0.521 165 G N -1.317 107.469 108.800 -0.023 0.000 4.476 165 G HA2 0.151 4.112 3.960 0.002 0.000 0.169 165 G HA3 0.151 4.112 3.960 0.002 0.000 0.169 165 G C 0.736 175.667 174.900 0.053 0.000 0.802 165 G CA 0.055 45.169 45.100 0.023 0.000 0.782 165 G HN 0.392 nan 8.290 nan 0.000 0.461 166 G N 0.247 109.001 108.800 -0.077 0.000 2.594 166 G HA2 0.550 4.511 3.960 0.002 0.000 0.243 166 G HA3 0.550 4.511 3.960 0.002 0.000 0.243 166 G C -0.363 174.643 174.900 0.176 0.000 1.229 166 G CA 0.402 45.449 45.100 -0.088 0.000 0.843 166 G HN 1.112 nan 8.290 nan 0.000 0.578 167 Y N -2.697 117.766 120.300 0.272 0.000 2.609 167 Y HA 0.687 5.238 4.550 0.002 0.000 0.336 167 Y C 0.645 176.745 175.900 0.332 0.000 1.129 167 Y CA -0.758 57.555 58.100 0.354 0.000 1.040 167 Y CB 0.763 39.340 38.460 0.195 0.000 1.310 167 Y HN 0.698 nan 8.280 nan 0.000 0.460 168 A N 1.522 124.443 122.820 0.168 0.000 1.824 168 A HA 0.292 4.613 4.320 0.002 0.000 0.215 168 A C -0.345 176.929 177.584 -0.518 0.000 1.244 168 A CA 1.245 52.861 52.037 -0.703 0.000 0.604 168 A CB -0.456 17.697 19.000 -1.411 0.000 0.900 168 A HN 0.552 nan 8.150 nan 0.000 0.455 169 F N -1.091 118.939 119.950 0.134 0.000 2.540 169 F HA 0.554 5.082 4.527 0.002 0.000 0.317 169 F C 0.058 176.160 175.800 0.503 0.000 1.104 169 F CA -1.287 56.898 58.000 0.308 0.000 0.913 169 F CB 1.587 40.655 39.000 0.114 0.000 1.170 169 F HN -0.004 nan 8.300 nan 0.000 0.450 170 K N 1.890 122.650 120.400 0.599 0.000 2.489 170 K HA 0.036 4.357 4.320 0.002 0.000 0.278 170 K C -1.585 175.177 176.600 0.269 0.000 1.000 170 K CA 0.445 56.836 56.287 0.173 0.000 1.012 170 K CB 0.017 32.546 32.500 0.048 0.000 0.903 170 K HN 0.593 nan 8.250 nan 0.000 0.485 171 Y N 3.185 123.461 120.300 -0.040 0.000 2.338 171 Y HA 0.236 4.787 4.550 0.002 0.000 0.333 171 Y C -0.127 175.674 175.900 -0.165 0.000 0.968 171 Y CA -0.357 57.606 58.100 -0.228 0.000 1.123 171 Y CB 1.334 39.594 38.460 -0.334 0.000 1.165 171 Y HN 0.833 nan 8.280 nan 0.000 0.452 172 E N 1.991 121.941 120.200 -0.417 0.000 2.756 172 E HA 0.181 4.532 4.350 0.002 0.000 0.192 172 E C -0.143 176.260 176.600 -0.330 0.000 1.022 172 E CA 0.258 56.507 56.400 -0.252 0.000 1.224 172 E CB 0.221 29.826 29.700 -0.157 0.000 1.252 172 E HN 0.368 nan 8.360 nan 0.000 0.494 173 N N -0.042 118.401 118.700 -0.429 0.000 2.599 173 N HA 0.309 5.050 4.740 0.002 0.000 0.309 173 N C -0.168 175.131 175.510 -0.352 0.000 1.743 173 N CA 0.415 53.287 53.050 -0.297 0.000 0.918 173 N CB 0.952 39.329 38.487 -0.184 0.000 1.339 173 N HN 0.421 nan 8.380 nan 0.000 0.493 174 G N 0.828 109.271 108.800 -0.595 0.000 2.176 174 G HA2 -0.277 3.684 3.960 0.002 0.000 0.252 174 G HA3 -0.277 3.684 3.960 0.002 0.000 0.252 174 G C -0.017 174.599 174.900 -0.473 0.000 1.024 174 G CA 0.490 45.339 45.100 -0.418 0.000 0.755 174 G HN 0.512 nan 8.290 nan 0.000 0.507 175 K N -0.911 119.014 120.400 -0.792 0.000 2.523 175 K HA 0.618 4.939 4.320 0.002 0.000 0.257 175 K C -1.335 174.953 176.600 -0.519 0.000 0.932 175 K CA -0.985 55.021 56.287 -0.470 0.000 0.812 175 K CB 1.320 33.637 32.500 -0.305 0.000 1.326 175 K HN 0.023 nan 8.250 nan 0.000 0.433 176 Y N 1.549 121.780 120.300 -0.115 0.000 2.331 176 Y HA 0.155 4.706 4.550 0.001 0.000 0.338 176 Y C -0.175 175.684 175.900 -0.068 0.000 0.976 176 Y CA -0.601 57.489 58.100 -0.017 0.000 1.137 176 Y CB 1.437 39.915 38.460 0.029 0.000 1.172 176 Y HN 0.539 nan 8.280 nan 0.000 0.478 177 D N 4.867 125.351 120.400 0.140 0.000 2.402 177 D HA 0.023 4.664 4.640 0.002 0.000 0.235 177 D C 1.112 177.470 176.300 0.097 0.000 1.226 177 D CA -0.090 53.962 54.000 0.086 0.000 0.918 177 D CB 0.243 41.097 40.800 0.091 0.000 1.043 177 D HN 0.667 nan 8.370 nan 0.000 0.506 178 I N 0.217 120.755 120.570 -0.054 0.000 3.164 178 I HA -0.067 4.104 4.170 0.002 0.000 0.278 178 I C 1.230 177.361 176.117 0.022 0.000 1.320 178 I CA 0.624 61.789 61.300 -0.225 0.000 1.422 178 I CB 0.036 37.843 38.000 -0.323 0.000 1.066 178 I HN 0.070 nan 8.210 nan 0.000 0.503 179 K N 0.461 120.921 120.400 0.100 0.000 2.354 179 K HA 0.082 4.403 4.320 0.002 0.000 0.194 179 K C 0.027 176.749 176.600 0.203 0.000 1.038 179 K CA -0.022 56.347 56.287 0.136 0.000 1.052 179 K CB 0.282 32.834 32.500 0.087 0.000 0.861 179 K HN 0.258 nan 8.250 nan 0.000 0.535 180 D N 1.260 121.822 120.400 0.270 0.000 2.359 180 D HA 0.143 4.784 4.640 0.002 0.000 0.230 180 D C -1.368 175.202 176.300 0.449 0.000 1.118 180 D CA -0.213 53.987 54.000 0.332 0.000 0.844 180 D CB 1.049 42.050 40.800 0.335 0.000 1.059 180 D HN -0.280 nan 8.370 nan 0.000 0.493 181 V N 3.334 123.409 119.914 0.267 0.000 2.443 181 V HA 0.519 4.640 4.120 0.002 0.000 0.293 181 V C 0.908 176.863 176.094 -0.232 0.000 1.021 181 V CA -0.877 61.471 62.300 0.080 0.000 0.848 181 V CB 1.972 33.857 31.823 0.104 0.000 0.998 181 V HN 0.643 nan 8.190 nan 0.000 0.424 182 G N 3.168 111.443 108.800 -0.875 0.000 4.198 182 G HA2 0.377 4.338 3.960 0.002 0.000 0.282 182 G HA3 0.377 4.338 3.960 0.002 0.000 0.282 182 G C 0.429 175.086 174.900 -0.405 0.000 1.262 182 G CA 0.024 44.414 45.100 -1.184 0.000 1.473 182 G HN 0.557 nan 8.290 nan 0.000 0.624 183 V N 0.292 120.133 119.914 -0.122 0.000 3.621 183 V HA 0.067 4.188 4.120 0.002 0.000 0.263 183 V C 1.163 177.265 176.094 0.013 0.000 1.272 183 V CA 1.041 63.382 62.300 0.067 0.000 1.080 183 V CB 0.654 32.549 31.823 0.120 0.000 0.816 183 V HN 0.627 nan 8.190 nan 0.000 0.451 184 D N 0.146 120.533 120.400 -0.021 0.000 2.670 184 D HA 0.079 4.720 4.640 0.002 0.000 0.255 184 D C 0.208 176.502 176.300 -0.010 0.000 1.286 184 D CA -0.392 53.602 54.000 -0.009 0.000 0.830 184 D CB -0.706 40.096 40.800 0.002 0.000 1.065 184 D HN 0.566 nan 8.370 nan 0.000 0.486 185 N N -0.635 118.049 118.700 -0.026 0.000 2.513 185 N HA 0.333 5.074 4.740 0.002 0.000 0.274 185 N C 1.385 176.898 175.510 0.005 0.000 1.189 185 N CA -0.128 52.922 53.050 0.000 0.000 0.975 185 N CB 1.422 39.920 38.487 0.019 0.000 1.157 185 N HN -0.094 nan 8.380 nan 0.000 0.465 186 A N 1.776 124.608 122.820 0.019 0.000 1.997 186 A HA -0.153 4.168 4.320 0.002 0.000 0.221 186 A C 2.020 179.616 177.584 0.021 0.000 1.172 186 A CA 2.090 54.139 52.037 0.021 0.000 0.645 186 A CB -1.762 17.253 19.000 0.024 0.000 0.813 186 A HN 0.875 nan 8.150 nan 0.000 0.454 187 G N -0.721 108.089 108.800 0.017 0.000 2.433 187 G HA2 -0.003 3.957 3.960 0.002 0.000 0.216 187 G HA3 -0.003 3.957 3.960 0.002 0.000 0.216 187 G C 1.807 176.696 174.900 -0.018 0.000 1.186 187 G CA 1.526 46.635 45.100 0.015 0.000 0.779 187 G HN 0.890 nan 8.290 nan 0.000 0.543 188 A N 0.796 123.574 122.820 -0.069 0.000 1.908 188 A HA -0.062 4.259 4.320 0.002 0.000 0.218 188 A C 2.297 179.834 177.584 -0.078 0.000 1.181 188 A CA 2.112 54.070 52.037 -0.132 0.000 0.627 188 A CB -0.416 18.509 19.000 -0.123 0.000 0.818 188 A HN 0.399 nan 8.150 nan 0.000 0.445 189 K N -0.416 119.969 120.400 -0.026 0.000 2.063 189 K HA -0.138 4.183 4.320 0.002 0.000 0.208 189 K C 2.311 178.924 176.600 0.022 0.000 1.048 189 K CA 1.247 57.533 56.287 -0.002 0.000 0.928 189 K CB -0.336 32.172 32.500 0.014 0.000 0.713 189 K HN 0.480 nan 8.250 nan 0.000 0.442 190 A N 1.120 123.977 122.820 0.061 0.000 1.873 190 A HA -0.066 4.255 4.320 0.002 0.000 0.215 190 A C 2.441 180.083 177.584 0.096 0.000 1.186 190 A CA 1.830 53.967 52.037 0.167 0.000 0.616 190 A CB -1.293 17.864 19.000 0.261 0.000 0.823 190 A HN 0.415 nan 8.150 nan 0.000 0.442 191 G N -0.035 108.710 108.800 -0.091 0.000 2.529 191 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 191 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 191 G C 1.509 176.213 174.900 -0.326 0.000 1.177 191 G CA 1.446 46.245 45.100 -0.502 0.000 0.773 191 G HN 0.461 nan 8.290 nan 0.000 0.573 192 L N 0.868 121.992 121.223 -0.166 0.000 2.056 192 L HA 0.024 4.365 4.340 0.002 0.000 0.207 192 L C 3.044 179.887 176.870 -0.045 0.000 1.078 192 L CA 2.506 57.289 54.840 -0.094 0.000 0.749 192 L CB -1.019 41.010 42.059 -0.050 0.000 0.901 192 L HN 0.236 nan 8.230 nan 0.000 0.433 193 T N -0.519 114.032 114.554 -0.005 0.000 2.665 193 T HA -0.282 4.069 4.350 0.002 0.000 0.268 193 T C 1.681 176.403 174.700 0.036 0.000 1.035 193 T CA 2.098 64.215 62.100 0.028 0.000 1.151 193 T CB -0.686 68.225 68.868 0.072 0.000 0.862 193 T HN 0.355 nan 8.240 nan 0.000 0.438 194 F N 1.573 121.466 119.950 -0.095 0.000 2.069 194 F HA -0.119 4.409 4.527 0.001 0.000 0.298 194 F C 2.067 177.801 175.800 -0.110 0.000 1.113 194 F CA 1.064 59.008 58.000 -0.094 0.000 1.214 194 F CB -0.515 38.339 39.000 -0.244 0.000 0.978 194 F HN 0.046 nan 8.300 nan 0.000 0.474 195 L N 0.157 121.382 121.223 0.004 0.000 1.989 195 L HA -0.168 4.173 4.340 0.002 0.000 0.211 195 L C 2.268 179.102 176.870 -0.060 0.000 1.071 195 L CA 1.867 56.688 54.840 -0.031 0.000 0.749 195 L CB -1.344 40.683 42.059 -0.054 0.000 0.890 195 L HN 0.079 nan 8.230 nan 0.000 0.431 196 V N 0.366 120.247 119.914 -0.055 0.000 2.332 196 V HA -0.325 3.796 4.120 0.002 0.000 0.248 196 V C 2.402 178.450 176.094 -0.077 0.000 1.055 196 V CA 2.057 64.325 62.300 -0.053 0.000 1.038 196 V CB -0.918 30.883 31.823 -0.036 0.000 0.651 196 V HN 0.489 nan 8.190 nan 0.000 0.450 197 D N -0.039 120.294 120.400 -0.111 0.000 2.149 197 D HA -0.149 4.492 4.640 0.002 0.000 0.198 197 D C 2.174 178.386 176.300 -0.146 0.000 0.990 197 D CA 1.187 55.104 54.000 -0.139 0.000 0.839 197 D CB -0.203 40.487 40.800 -0.183 0.000 0.948 197 D HN 0.360 nan 8.370 nan 0.000 0.460 198 L N 0.480 121.594 121.223 -0.181 0.000 2.042 198 L HA -0.190 4.151 4.340 0.002 0.000 0.210 198 L C 2.523 179.383 176.870 -0.016 0.000 1.076 198 L CA 0.892 55.709 54.840 -0.039 0.000 0.749 198 L CB -0.366 41.705 42.059 0.020 0.000 0.893 198 L HN 0.046 nan 8.230 nan 0.000 0.432 199 I N -0.641 119.901 120.570 -0.046 0.000 2.252 199 I HA -0.257 3.914 4.170 0.002 0.000 0.245 199 I C 2.563 178.633 176.117 -0.078 0.000 1.102 199 I CA 1.155 62.423 61.300 -0.053 0.000 1.385 199 I CB -0.347 37.623 38.000 -0.051 0.000 1.064 199 I HN 0.167 nan 8.210 nan 0.000 0.414 200 K N 1.073 121.425 120.400 -0.080 0.000 2.032 200 K HA -0.172 4.149 4.320 0.002 0.000 0.209 200 K C 1.218 177.746 176.600 -0.120 0.000 1.048 200 K CA 1.812 58.049 56.287 -0.083 0.000 0.927 200 K CB -0.457 32.002 32.500 -0.068 0.000 0.712 200 K HN 0.403 nan 8.250 nan 0.000 0.441 201 N N 0.824 119.426 118.700 -0.164 0.000 2.421 201 N HA 0.019 4.760 4.740 0.002 0.000 0.201 201 N C -0.711 174.473 175.510 -0.543 0.000 1.198 201 N CA 0.025 52.898 53.050 -0.295 0.000 0.838 201 N CB 0.239 38.586 38.487 -0.234 0.000 1.011 201 N HN 0.046 nan 8.380 nan 0.000 0.463 202 K N -0.193 120.019 120.400 -0.315 0.000 3.071 202 K HA -0.236 4.085 4.320 0.002 0.000 0.265 202 K C -0.224 176.231 176.600 -0.242 0.000 1.060 202 K CA 0.337 56.484 56.287 -0.233 0.000 0.767 202 K CB -1.075 31.320 32.500 -0.174 0.000 1.241 202 K HN 0.505 nan 8.250 nan 0.000 0.486 203 H N -1.175 117.894 119.070 -0.001 0.000 2.547 203 H HA 0.219 4.775 4.556 0.001 0.000 0.272 203 H C 0.807 176.155 175.328 0.034 0.000 0.971 203 H CA 0.782 56.845 56.048 0.024 0.000 1.245 203 H CB 0.320 30.103 29.762 0.034 0.000 1.440 203 H HN 0.254 nan 8.280 nan 0.000 0.540 204 M N 0.219 119.880 119.600 0.102 0.000 2.593 204 M HA 0.269 4.750 4.480 0.002 0.000 0.290 204 M C -0.848 175.446 176.300 -0.010 0.000 1.244 204 M CA -0.846 54.480 55.300 0.045 0.000 0.857 204 M CB 2.267 34.883 32.600 0.027 0.000 1.738 204 M HN -0.202 nan 8.290 nan 0.000 0.461 205 N N 0.242 118.926 118.700 -0.028 0.000 2.426 205 N HA 0.472 5.213 4.740 0.002 0.000 0.275 205 N C 0.467 175.941 175.510 -0.060 0.000 1.019 205 N CA -0.024 53.002 53.050 -0.040 0.000 0.941 205 N CB 1.756 40.224 38.487 -0.032 0.000 1.123 205 N HN 0.788 nan 8.380 nan 0.000 0.486 206 A N 1.854 124.641 122.820 -0.054 0.000 2.024 206 A HA -0.181 4.140 4.320 0.002 0.000 0.220 206 A C 1.176 178.726 177.584 -0.057 0.000 1.164 206 A CA 1.635 53.637 52.037 -0.058 0.000 0.643 206 A CB -0.339 18.634 19.000 -0.045 0.000 0.806 206 A HN 0.802 nan 8.150 nan 0.000 0.451 207 D N -0.817 119.554 120.400 -0.047 0.000 2.370 207 D HA 0.052 4.692 4.640 0.002 0.000 0.230 207 D C -0.297 175.975 176.300 -0.045 0.000 1.143 207 D CA 0.146 54.122 54.000 -0.041 0.000 0.834 207 D CB -0.912 39.870 40.800 -0.030 0.000 0.944 207 D HN 0.085 nan 8.370 nan 0.000 0.504 208 T N 2.087 116.601 114.554 -0.066 0.000 2.749 208 T HA 0.258 4.609 4.350 0.002 0.000 0.295 208 T C -0.051 174.600 174.700 -0.082 0.000 0.936 208 T CA -0.564 61.493 62.100 -0.072 0.000 1.060 208 T CB 1.162 69.973 68.868 -0.095 0.000 0.904 208 T HN 0.339 nan 8.240 nan 0.000 0.500 209 D N 1.846 122.215 120.400 -0.051 0.000 2.627 209 D HA 0.126 4.767 4.640 0.002 0.000 0.259 209 D C 1.078 177.372 176.300 -0.011 0.000 1.164 209 D CA -0.840 53.139 54.000 -0.034 0.000 1.087 209 D CB 0.285 41.081 40.800 -0.007 0.000 1.217 209 D HN 0.311 nan 8.370 nan 0.000 0.630 210 Y N 0.487 120.707 120.300 -0.133 0.000 2.114 210 Y HA -0.155 4.396 4.550 0.002 0.000 0.284 210 Y C 2.662 178.542 175.900 -0.033 0.000 1.143 210 Y CA 2.374 60.402 58.100 -0.121 0.000 1.135 210 Y CB -0.421 37.973 38.460 -0.110 0.000 0.980 210 Y HN 0.309 nan 8.280 nan 0.000 0.499 211 S N 0.293 116.046 115.700 0.088 0.000 2.368 211 S HA -0.197 4.274 4.470 0.002 0.000 0.225 211 S C 2.079 176.663 174.600 -0.027 0.000 1.030 211 S CA 1.693 59.903 58.200 0.017 0.000 0.999 211 S CB -0.537 62.700 63.200 0.062 0.000 0.844 211 S HN 0.449 nan 8.310 nan 0.000 0.459 212 I N 1.471 122.032 120.570 -0.016 0.000 2.226 212 I HA -0.234 3.937 4.170 0.002 0.000 0.245 212 I C 2.621 178.725 176.117 -0.021 0.000 1.100 212 I CA 1.109 62.400 61.300 -0.015 0.000 1.374 212 I CB -0.443 37.549 38.000 -0.013 0.000 1.057 212 I HN 0.264 nan 8.210 nan 0.000 0.413 213 A N 0.153 122.946 122.820 -0.045 0.000 1.858 213 A HA -0.276 4.045 4.320 0.002 0.000 0.216 213 A C 2.263 179.832 177.584 -0.025 0.000 1.190 213 A CA 1.976 53.998 52.037 -0.025 0.000 0.617 213 A CB -0.749 18.227 19.000 -0.040 0.000 0.827 213 A HN 0.421 nan 8.150 nan 0.000 0.443 214 E N -0.533 119.584 120.200 -0.138 0.000 2.038 214 E HA -0.175 4.176 4.350 0.002 0.000 0.195 214 E C 2.335 178.937 176.600 0.003 0.000 1.000 214 E CA 1.166 57.496 56.400 -0.118 0.000 0.803 214 E CB -0.301 29.242 29.700 -0.262 0.000 0.750 214 E HN 0.569 nan 8.360 nan 0.000 0.448 215 A N 1.234 124.048 122.820 -0.011 0.000 1.884 215 A HA -0.277 4.044 4.320 0.002 0.000 0.219 215 A C 2.402 180.001 177.584 0.027 0.000 1.197 215 A CA 2.410 54.453 52.037 0.010 0.000 0.637 215 A CB -1.080 17.922 19.000 0.004 0.000 0.827 215 A HN 0.404 nan 8.150 nan 0.000 0.450 216 A N -1.492 121.353 122.820 0.041 0.000 1.892 216 A HA -0.118 4.203 4.320 0.002 0.000 0.218 216 A C 2.110 179.740 177.584 0.076 0.000 1.188 216 A CA 1.877 53.946 52.037 0.054 0.000 0.631 216 A CB -0.781 18.261 19.000 0.071 0.000 0.822 216 A HN 0.729 nan 8.150 nan 0.000 0.447 217 F N 1.131 121.071 119.950 -0.016 0.000 2.113 217 F HA -0.136 4.391 4.527 0.001 0.000 0.297 217 F C 2.092 177.880 175.800 -0.021 0.000 1.103 217 F CA 1.951 59.944 58.000 -0.013 0.000 1.248 217 F CB -0.428 38.557 39.000 -0.025 0.000 0.999 217 F HN 0.296 nan 8.300 nan 0.000 0.475 218 N N -0.004 118.709 118.700 0.022 0.000 2.309 218 N HA -0.144 4.597 4.740 0.002 0.000 0.182 218 N C 1.109 176.555 175.510 -0.107 0.000 1.018 218 N CA 0.810 53.825 53.050 -0.058 0.000 0.876 218 N CB -0.105 38.395 38.487 0.021 0.000 0.972 218 N HN 0.373 nan 8.380 nan 0.000 0.434 219 K N 0.105 120.454 120.400 -0.084 0.000 2.404 219 K HA 0.108 4.429 4.320 0.002 0.000 0.194 219 K C 0.765 177.302 176.600 -0.104 0.000 1.023 219 K CA 0.112 56.354 56.287 -0.074 0.000 1.094 219 K CB 0.700 33.179 32.500 -0.036 0.000 0.841 219 K HN 0.129 nan 8.250 nan 0.000 0.523 220 G N 2.269 110.959 108.800 -0.184 0.000 2.176 220 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 220 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 220 G C 0.385 175.227 174.900 -0.097 0.000 1.024 220 G CA 0.453 45.438 45.100 -0.191 0.000 0.755 220 G HN 0.465 nan 8.290 nan 0.000 0.507 221 E N -1.006 119.160 120.200 -0.057 0.000 2.371 221 E HA 0.160 4.511 4.350 0.002 0.000 0.194 221 E C 1.131 177.747 176.600 0.027 0.000 1.012 221 E CA 1.010 57.405 56.400 -0.008 0.000 0.860 221 E CB 0.414 30.118 29.700 0.006 0.000 0.811 221 E HN 0.357 nan 8.360 nan 0.000 0.502 222 T N -1.639 112.945 114.554 0.049 0.000 2.900 222 T HA 0.502 4.853 4.350 0.002 0.000 0.295 222 T C 0.358 175.162 174.700 0.174 0.000 1.044 222 T CA -0.167 62.009 62.100 0.126 0.000 0.995 222 T CB 1.673 70.652 68.868 0.185 0.000 1.072 222 T HN -0.033 nan 8.240 nan 0.000 0.473 223 A N 4.302 127.229 122.820 0.179 0.000 1.897 223 A HA 0.392 4.713 4.320 0.002 0.000 0.215 223 A C 0.863 178.671 177.584 0.373 0.000 1.181 223 A CA 0.876 53.038 52.037 0.208 0.000 0.620 223 A CB -0.218 18.865 19.000 0.138 0.000 0.821 223 A HN 0.742 nan 8.150 nan 0.000 0.443 224 M N -2.090 117.691 119.600 0.301 0.000 2.619 224 M HA 0.530 5.011 4.480 0.002 0.000 0.297 224 M C -0.429 175.944 176.300 0.122 0.000 1.229 224 M CA -0.272 55.158 55.300 0.217 0.000 0.860 224 M CB 2.525 35.175 32.600 0.083 0.000 1.741 224 M HN 0.142 nan 8.290 nan 0.000 0.462 225 T N 0.723 115.211 114.554 -0.110 0.000 2.787 225 T HA 0.784 5.135 4.350 0.002 0.000 0.297 225 T C -1.934 172.698 174.700 -0.114 0.000 1.221 225 T CA -0.586 61.465 62.100 -0.082 0.000 1.006 225 T CB 1.373 70.096 68.868 -0.241 0.000 1.328 225 T HN 0.577 nan 8.240 nan 0.000 0.509 226 I N 3.057 123.633 120.570 0.009 0.000 2.498 226 I HA 0.598 4.769 4.170 0.002 0.000 0.290 226 I C -0.247 175.995 176.117 0.208 0.000 1.032 226 I CA -0.756 60.556 61.300 0.021 0.000 1.073 226 I CB 1.940 39.875 38.000 -0.108 0.000 1.251 226 I HN 0.555 nan 8.210 nan 0.000 0.426 227 N N 2.616 121.386 118.700 0.117 0.000 3.465 227 N HA 0.503 5.244 4.740 0.002 0.000 0.244 227 N C -1.194 174.159 175.510 -0.261 0.000 1.454 227 N CA -0.327 52.803 53.050 0.132 0.000 0.865 227 N CB 1.985 40.513 38.487 0.068 0.000 1.439 227 N HN 0.707 nan 8.380 nan 0.000 0.480 228 G N -0.287 107.945 108.800 -0.947 0.000 2.932 228 G HA2 0.550 4.511 3.960 0.002 0.000 0.283 228 G HA3 0.550 4.511 3.960 0.002 0.000 0.283 228 G C -2.086 171.843 174.900 -1.619 0.000 1.336 228 G CA -1.079 43.095 45.100 -1.543 0.000 1.056 228 G HN 0.347 nan 8.290 nan 0.000 0.522 229 P HA -0.068 nan 4.420 nan 0.000 0.218 229 P C 1.445 178.112 177.300 -1.055 0.000 1.149 229 P CA 1.375 63.328 63.100 -1.912 0.000 0.817 229 P CB -0.036 30.881 31.700 -1.305 0.000 0.785 230 W N 0.211 121.259 121.300 -0.420 0.000 2.389 230 W HA -0.050 4.611 4.660 0.001 0.000 0.267 230 W C 1.516 177.974 176.519 -0.102 0.000 1.219 230 W CA 1.106 58.328 57.345 -0.204 0.000 1.189 230 W CB -1.856 27.525 29.460 -0.131 0.000 1.129 230 W HN -0.092 nan 8.180 nan 0.000 0.581 231 A N -1.173 121.408 122.820 -0.398 0.000 2.348 231 A HA 0.197 4.518 4.320 0.002 0.000 0.224 231 A C 1.473 179.075 177.584 0.031 0.000 1.227 231 A CA 0.125 52.105 52.037 -0.095 0.000 0.885 231 A CB -0.895 17.991 19.000 -0.189 0.000 0.933 231 A HN 0.319 nan 8.150 nan 0.000 0.506 232 W N 1.144 122.370 121.300 -0.124 0.000 2.380 232 W HA -0.139 4.521 4.660 0.001 0.000 0.317 232 W C 2.804 179.310 176.519 -0.021 0.000 1.196 232 W CA 1.337 58.621 57.345 -0.101 0.000 1.307 232 W CB -1.476 27.976 29.460 -0.013 0.000 1.157 232 W HN 0.503 nan 8.180 nan 0.000 0.483 233 S N 0.156 116.013 115.700 0.262 0.000 2.420 233 S HA -0.275 4.196 4.470 0.002 0.000 0.237 233 S C 1.652 176.330 174.600 0.131 0.000 1.023 233 S CA 1.656 59.963 58.200 0.180 0.000 0.991 233 S CB -1.006 62.278 63.200 0.140 0.000 0.792 233 S HN 0.458 nan 8.310 nan 0.000 0.488 234 N N 1.271 120.042 118.700 0.117 0.000 2.106 234 N HA -0.053 4.688 4.740 0.002 0.000 0.188 234 N C 1.872 177.423 175.510 0.069 0.000 1.029 234 N CA 1.696 54.799 53.050 0.090 0.000 0.848 234 N CB -0.226 38.317 38.487 0.093 0.000 1.007 234 N HN 0.544 nan 8.380 nan 0.000 0.423 235 I N 0.939 121.531 120.570 0.037 0.000 2.394 235 I HA -0.189 3.982 4.170 0.002 0.000 0.251 235 I C 1.490 177.657 176.117 0.084 0.000 1.136 235 I CA 0.791 62.085 61.300 -0.009 0.000 1.425 235 I CB -0.536 37.295 38.000 -0.281 0.000 1.079 235 I HN 0.077 nan 8.210 nan 0.000 0.425 236 D N 1.322 121.815 120.400 0.155 0.000 2.149 236 D HA -0.187 4.454 4.640 0.002 0.000 0.194 236 D C 2.065 178.438 176.300 0.122 0.000 1.001 236 D CA 2.231 56.353 54.000 0.204 0.000 0.849 236 D CB -0.254 40.645 40.800 0.165 0.000 0.939 236 D HN 0.413 nan 8.370 nan 0.000 0.449 237 T N -2.265 112.342 114.554 0.088 0.000 3.086 237 T HA 0.067 4.418 4.350 0.002 0.000 0.250 237 T C 1.701 176.426 174.700 0.043 0.000 1.074 237 T CA 0.564 62.700 62.100 0.059 0.000 0.988 237 T CB 0.134 69.034 68.868 0.053 0.000 0.988 237 T HN 0.083 nan 8.240 nan 0.000 0.530 238 S N 1.613 117.340 115.700 0.046 0.000 2.436 238 S HA 0.016 4.487 4.470 0.002 0.000 0.228 238 S C 1.008 175.616 174.600 0.013 0.000 1.014 238 S CA 0.193 58.405 58.200 0.020 0.000 0.950 238 S CB -0.511 62.693 63.200 0.006 0.000 0.784 238 S HN 0.438 nan 8.310 nan 0.000 0.504 239 K N 0.433 120.856 120.400 0.039 0.000 3.016 239 K HA -0.095 4.226 4.320 0.002 0.000 0.262 239 K C -0.431 176.168 176.600 -0.002 0.000 1.043 239 K CA 0.658 56.960 56.287 0.026 0.000 0.761 239 K CB -2.533 29.971 32.500 0.006 0.000 1.230 239 K HN 0.384 nan 8.250 nan 0.000 0.485 240 V N 1.095 121.005 119.914 -0.007 0.000 2.843 240 V HA -0.018 4.103 4.120 0.002 0.000 0.305 240 V C 0.981 177.088 176.094 0.021 0.000 1.065 240 V CA -0.372 61.893 62.300 -0.057 0.000 1.116 240 V CB 0.995 32.694 31.823 -0.206 0.000 0.968 240 V HN 0.340 nan 8.190 nan 0.000 0.487 241 N N 3.941 122.618 118.700 -0.039 0.000 2.482 241 N HA 0.196 4.937 4.740 0.002 0.000 0.242 241 N C -0.920 174.539 175.510 -0.086 0.000 1.100 241 N CA -0.310 52.693 53.050 -0.080 0.000 0.946 241 N CB -0.010 38.420 38.487 -0.095 0.000 1.227 241 N HN 0.606 nan 8.380 nan 0.000 0.508 242 Y N 0.371 120.577 120.300 -0.157 0.000 2.409 242 Y HA 0.830 5.381 4.550 0.001 0.000 0.339 242 Y C 0.371 176.027 175.900 -0.406 0.000 1.033 242 Y CA -1.410 56.575 58.100 -0.191 0.000 1.094 242 Y CB 0.931 39.418 38.460 0.046 0.000 1.210 242 Y HN 0.271 nan 8.280 nan 0.000 0.456 243 G N 1.781 110.161 108.800 -0.699 0.000 2.441 243 G HA2 0.592 4.553 3.960 0.002 0.000 0.334 243 G HA3 0.592 4.553 3.960 0.002 0.000 0.334 243 G C -1.810 172.897 174.900 -0.321 0.000 1.161 243 G CA -1.072 43.523 45.100 -0.842 0.000 0.935 243 G HN 0.681 nan 8.290 nan 0.000 0.488 244 V N 0.407 120.283 119.914 -0.064 0.000 2.577 244 V HA 0.776 4.897 4.120 0.002 0.000 0.303 244 V C 0.146 176.302 176.094 0.103 0.000 1.042 244 V CA -0.402 61.933 62.300 0.058 0.000 0.872 244 V CB 1.414 33.207 31.823 -0.050 0.000 0.998 244 V HN 1.024 nan 8.190 nan 0.000 0.423 245 T N 2.671 117.301 114.554 0.127 0.000 2.648 245 T HA 0.511 4.862 4.350 0.002 0.000 0.304 245 T C -0.964 173.737 174.700 0.003 0.000 1.312 245 T CA -0.301 61.839 62.100 0.067 0.000 1.023 245 T CB 1.763 70.682 68.868 0.085 0.000 1.612 245 T HN 0.307 nan 8.240 nan 0.000 0.487 246 V N 2.861 122.754 119.914 -0.036 0.000 2.673 246 V HA 0.212 4.333 4.120 0.002 0.000 0.303 246 V C 0.699 176.737 176.094 -0.093 0.000 1.046 246 V CA 0.016 62.280 62.300 -0.059 0.000 1.126 246 V CB 0.075 31.858 31.823 -0.066 0.000 0.934 246 V HN 0.614 nan 8.190 nan 0.000 0.487 247 L N 6.973 128.145 121.223 -0.085 0.000 2.483 247 L HA 0.208 4.549 4.340 0.002 0.000 0.276 247 L C -1.933 174.845 176.870 -0.154 0.000 1.213 247 L CA -1.339 53.429 54.840 -0.121 0.000 0.843 247 L CB 0.156 42.188 42.059 -0.045 0.000 1.107 247 L HN 0.482 nan 8.230 nan 0.000 0.487 248 P HA 0.043 nan 4.420 nan 0.000 0.268 248 P C -0.476 176.785 177.300 -0.064 0.000 1.208 248 P CA -0.371 62.525 63.100 -0.339 0.000 0.777 248 P CB 0.342 31.548 31.700 -0.823 0.000 0.875 249 T N -0.908 113.654 114.554 0.014 0.000 2.874 249 T HA 0.569 4.920 4.350 0.002 0.000 0.281 249 T C -0.757 174.135 174.700 0.320 0.000 0.994 249 T CA -0.392 61.787 62.100 0.132 0.000 1.015 249 T CB 0.348 69.236 68.868 0.033 0.000 1.028 249 T HN 0.245 nan 8.240 nan 0.000 0.523 250 F N 0.946 120.931 119.950 0.057 0.000 2.557 250 F HA 0.497 5.025 4.527 0.001 0.000 0.316 250 F C 0.313 176.053 175.800 -0.101 0.000 1.141 250 F CA -1.222 56.741 58.000 -0.063 0.000 0.922 250 F CB 1.427 40.299 39.000 -0.214 0.000 1.194 250 F HN 0.884 nan 8.300 nan 0.000 0.443 251 K N 4.693 124.633 120.400 -0.766 0.000 3.077 251 K HA -0.203 4.118 4.320 0.002 0.000 0.264 251 K C 0.951 177.378 176.600 -0.288 0.000 1.008 251 K CA 0.952 56.863 56.287 -0.626 0.000 0.740 251 K CB -1.494 30.487 32.500 -0.866 0.000 1.273 251 K HN 1.430 nan 8.250 nan 0.000 0.477 252 G N -0.987 107.706 108.800 -0.178 0.000 2.320 252 G HA2 -0.328 3.633 3.960 0.002 0.000 0.242 252 G HA3 -0.328 3.633 3.960 0.002 0.000 0.242 252 G C -0.048 174.813 174.900 -0.064 0.000 1.033 252 G CA 0.452 45.492 45.100 -0.101 0.000 0.620 252 G HN 0.287 nan 8.290 nan 0.000 0.517 253 Q N 1.443 121.208 119.800 -0.059 0.000 2.259 253 Q HA 0.481 4.822 4.340 0.002 0.000 0.246 253 Q C -2.450 173.558 176.000 0.012 0.000 0.920 253 Q CA -2.044 53.744 55.803 -0.024 0.000 0.895 253 Q CB 0.778 29.503 28.738 -0.022 0.000 1.220 253 Q HN 0.244 nan 8.270 nan 0.000 0.439 254 P HA 0.018 nan 4.420 nan 0.000 0.268 254 P C -0.391 176.917 177.300 0.013 0.000 1.205 254 P CA 0.274 63.373 63.100 -0.002 0.000 0.771 254 P CB 0.561 32.240 31.700 -0.035 0.000 0.858 255 S N 2.169 117.898 115.700 0.049 0.000 2.573 255 S HA 0.047 4.518 4.470 0.002 0.000 0.277 255 S C 0.516 175.087 174.600 -0.048 0.000 1.346 255 S CA 0.152 58.373 58.200 0.035 0.000 1.034 255 S CB -0.007 63.275 63.200 0.137 0.000 0.879 255 S HN 0.328 nan 8.310 nan 0.000 0.528 256 K N 2.812 123.145 120.400 -0.111 0.000 2.762 256 K HA 0.261 4.582 4.320 0.002 0.000 0.180 256 K C -2.627 173.888 176.600 -0.141 0.000 1.067 256 K CA -1.966 54.239 56.287 -0.137 0.000 0.973 256 K CB 0.833 33.233 32.500 -0.167 0.000 1.290 256 K HN 0.390 nan 8.250 nan 0.000 0.604 257 P HA 0.064 nan 4.420 nan 0.000 0.274 257 P C -0.376 176.869 177.300 -0.091 0.000 1.231 257 P CA -0.299 62.747 63.100 -0.090 0.000 0.790 257 P CB 0.618 32.273 31.700 -0.075 0.000 0.951 258 F N 0.631 120.574 119.950 -0.011 0.000 2.506 258 F HA 0.130 4.658 4.527 0.002 0.000 0.351 258 F C 0.879 176.715 175.800 0.060 0.000 1.136 258 F CA 0.542 58.570 58.000 0.047 0.000 1.298 258 F CB 0.363 39.414 39.000 0.086 0.000 1.145 258 F HN 0.001 nan 8.300 nan 0.000 0.593 259 V N 1.724 121.852 119.914 0.356 0.000 2.540 259 V HA 0.760 4.881 4.120 0.002 0.000 0.302 259 V C 0.129 176.381 176.094 0.264 0.000 1.035 259 V CA -0.790 61.659 62.300 0.248 0.000 0.873 259 V CB 1.516 33.443 31.823 0.173 0.000 0.992 259 V HN 0.899 nan 8.190 nan 0.000 0.428 260 G N 2.491 111.420 108.800 0.214 0.000 2.495 260 G HA2 0.671 4.632 3.960 0.002 0.000 0.318 260 G HA3 0.671 4.632 3.960 0.002 0.000 0.318 260 G C -1.487 173.426 174.900 0.021 0.000 1.257 260 G CA -0.597 44.616 45.100 0.188 0.000 0.962 260 G HN 0.572 nan 8.290 nan 0.000 0.483 261 V N 2.846 122.713 119.914 -0.078 0.000 2.447 261 V HA 0.272 4.393 4.120 0.002 0.000 0.292 261 V C -0.204 175.835 176.094 -0.093 0.000 1.021 261 V CA -0.777 61.428 62.300 -0.158 0.000 0.850 261 V CB 1.373 32.982 31.823 -0.356 0.000 1.005 261 V HN 0.748 nan 8.190 nan 0.000 0.426 262 L N 5.184 126.368 121.223 -0.064 0.000 2.534 262 L HA 0.405 4.746 4.340 0.002 0.000 0.271 262 L C 0.339 177.190 176.870 -0.032 0.000 1.178 262 L CA 1.368 56.182 54.840 -0.043 0.000 0.907 262 L CB 0.599 42.673 42.059 0.024 0.000 1.164 262 L HN 0.776 nan 8.230 nan 0.000 0.482 263 S N 3.570 119.214 115.700 -0.094 0.000 2.548 263 S HA 0.845 5.316 4.470 0.002 0.000 0.286 263 S C -0.661 173.902 174.600 -0.062 0.000 1.098 263 S CA -0.511 57.631 58.200 -0.097 0.000 0.930 263 S CB 1.814 64.890 63.200 -0.206 0.000 1.070 263 S HN 0.864 nan 8.310 nan 0.000 0.480 264 A N 1.715 124.462 122.820 -0.122 0.000 2.260 264 A HA 0.781 5.102 4.320 0.002 0.000 0.314 264 A C 0.359 177.985 177.584 0.071 0.000 1.257 264 A CA -0.502 51.276 52.037 -0.432 0.000 0.871 264 A CB 0.188 18.691 19.000 -0.829 0.000 1.166 264 A HN 0.928 nan 8.150 nan 0.000 0.522 265 G N 1.151 110.025 108.800 0.123 0.000 2.453 265 G HA2 0.615 4.576 3.960 0.002 0.000 0.323 265 G HA3 0.615 4.576 3.960 0.002 0.000 0.323 265 G C -0.759 174.112 174.900 -0.048 0.000 1.198 265 G CA -0.635 44.506 45.100 0.069 0.000 0.959 265 G HN 0.675 nan 8.290 nan 0.000 0.482 266 I N 1.067 121.633 120.570 -0.007 0.000 2.441 266 I HA 0.207 4.378 4.170 0.002 0.000 0.295 266 I C -0.307 175.813 176.117 0.004 0.000 0.994 266 I CA -1.065 60.238 61.300 0.005 0.000 1.144 266 I CB 2.042 40.075 38.000 0.054 0.000 1.314 266 I HN 0.299 nan 8.210 nan 0.000 0.445 267 N N 3.808 122.517 118.700 0.014 0.000 2.475 267 N HA 0.130 4.870 4.740 0.002 0.000 0.267 267 N C 0.819 176.324 175.510 -0.008 0.000 1.169 267 N CA 0.253 53.325 53.050 0.036 0.000 0.947 267 N CB 1.596 40.085 38.487 0.003 0.000 1.061 267 N HN 0.779 nan 8.380 nan 0.000 0.466 268 A N 4.210 127.019 122.820 -0.018 0.000 1.948 268 A HA -0.167 4.154 4.320 0.002 0.000 0.220 268 A C 2.048 179.605 177.584 -0.045 0.000 1.177 268 A CA 2.111 54.130 52.037 -0.030 0.000 0.636 268 A CB -0.882 18.095 19.000 -0.039 0.000 0.815 268 A HN 0.774 nan 8.150 nan 0.000 0.449 269 A N -0.610 122.167 122.820 -0.072 0.000 1.898 269 A HA 0.103 4.424 4.320 0.002 0.000 0.216 269 A C 1.734 179.281 177.584 -0.062 0.000 1.181 269 A CA 1.153 53.142 52.037 -0.079 0.000 0.620 269 A CB -0.959 17.970 19.000 -0.118 0.000 0.819 269 A HN 0.668 nan 8.150 nan 0.000 0.442 270 S N 0.470 116.135 115.700 -0.058 0.000 2.573 270 S HA 0.133 4.604 4.470 0.002 0.000 0.297 270 S C -0.922 173.660 174.600 -0.030 0.000 1.280 270 S CA -0.351 57.820 58.200 -0.048 0.000 1.061 270 S CB 0.709 63.883 63.200 -0.044 0.000 0.812 270 S HN 0.332 nan 8.310 nan 0.000 0.500 271 P HA 0.063 nan 4.420 nan 0.000 0.235 271 P C -0.070 177.228 177.300 -0.004 0.000 1.177 271 P CA 0.466 63.557 63.100 -0.015 0.000 0.785 271 P CB 0.017 31.707 31.700 -0.016 0.000 0.885 272 N N 0.677 119.374 118.700 -0.004 0.000 2.389 272 N HA 0.079 4.820 4.740 0.002 0.000 0.237 272 N C 1.047 176.570 175.510 0.022 0.000 1.148 272 N CA -0.014 53.042 53.050 0.010 0.000 0.854 272 N CB 0.051 38.540 38.487 0.003 0.000 1.115 272 N HN 0.255 nan 8.380 nan 0.000 0.492 273 K N 0.960 121.373 120.400 0.022 0.000 2.113 273 K HA -0.176 4.145 4.320 0.002 0.000 0.208 273 K C 1.057 177.690 176.600 0.054 0.000 1.047 273 K CA 1.459 57.767 56.287 0.034 0.000 0.928 273 K CB 0.196 32.713 32.500 0.027 0.000 0.716 273 K HN 0.263 nan 8.250 nan 0.000 0.446 274 E N 0.501 120.733 120.200 0.054 0.000 2.318 274 E HA -0.012 4.339 4.350 0.002 0.000 0.193 274 E C 1.698 178.354 176.600 0.095 0.000 0.998 274 E CA 0.402 56.842 56.400 0.067 0.000 0.859 274 E CB 0.026 29.759 29.700 0.055 0.000 0.812 274 E HN 0.157 nan 8.360 nan 0.000 0.492 275 L N 0.401 121.685 121.223 0.101 0.000 2.240 275 L HA 0.031 4.372 4.340 0.002 0.000 0.211 275 L C 2.241 179.194 176.870 0.138 0.000 1.106 275 L CA 0.735 55.675 54.840 0.167 0.000 0.793 275 L CB -0.246 41.908 42.059 0.158 0.000 0.927 275 L HN 0.214 nan 8.230 nan 0.000 0.446 276 A N 0.236 123.098 122.820 0.071 0.000 1.855 276 A HA -0.196 4.125 4.320 0.002 0.000 0.213 276 A C 2.353 179.979 177.584 0.069 0.000 1.195 276 A CA 1.456 53.523 52.037 0.050 0.000 0.610 276 A CB -0.414 18.612 19.000 0.044 0.000 0.837 276 A HN 0.250 nan 8.150 nan 0.000 0.444 277 K N 0.174 120.622 120.400 0.080 0.000 2.052 277 K HA -0.328 3.993 4.320 0.002 0.000 0.215 277 K C 1.946 178.530 176.600 -0.026 0.000 1.053 277 K CA 2.407 58.725 56.287 0.052 0.000 0.934 277 K CB -0.332 32.224 32.500 0.093 0.000 0.717 277 K HN 0.498 nan 8.250 nan 0.000 0.450 278 E N 0.015 120.260 120.200 0.075 0.000 2.035 278 E HA -0.257 4.094 4.350 0.002 0.000 0.204 278 E C 1.921 178.609 176.600 0.147 0.000 1.025 278 E CA 2.223 58.719 56.400 0.161 0.000 0.835 278 E CB -0.582 29.298 29.700 0.301 0.000 0.764 278 E HN 0.420 nan 8.360 nan 0.000 0.457 279 F N 0.619 120.476 119.950 -0.155 0.000 2.120 279 F HA -0.195 4.333 4.527 0.002 0.000 0.300 279 F C 1.852 177.538 175.800 -0.191 0.000 1.095 279 F CA 1.733 59.440 58.000 -0.488 0.000 1.249 279 F CB -0.202 38.258 39.000 -0.901 0.000 0.995 279 F HN 0.080 nan 8.300 nan 0.000 0.480 280 L N -0.242 120.859 121.223 -0.203 0.000 2.023 280 L HA -0.156 4.185 4.340 0.002 0.000 0.205 280 L C 2.473 179.126 176.870 -0.361 0.000 1.073 280 L CA 1.637 56.267 54.840 -0.351 0.000 0.745 280 L CB -0.837 40.912 42.059 -0.517 0.000 0.900 280 L HN 0.130 nan 8.230 nan 0.000 0.435 281 E N 0.130 120.079 120.200 -0.418 0.000 2.072 281 E HA -0.157 4.194 4.350 0.002 0.000 0.191 281 E C 1.378 177.985 176.600 0.012 0.000 0.985 281 E CA 1.080 57.245 56.400 -0.391 0.000 0.801 281 E CB 0.066 29.381 29.700 -0.641 0.000 0.750 281 E HN 0.480 nan 8.360 nan 0.000 0.452 282 N N -1.338 117.383 118.700 0.035 0.000 2.227 282 N HA 0.039 4.780 4.740 0.002 0.000 0.196 282 N C 0.571 176.033 175.510 -0.080 0.000 1.142 282 N CA 0.426 53.513 53.050 0.062 0.000 0.887 282 N CB 0.495 39.071 38.487 0.148 0.000 1.022 282 N HN 0.172 nan 8.380 nan 0.000 0.500 283 Y N -0.276 119.928 120.300 -0.160 0.000 2.673 283 Y HA 0.250 4.801 4.550 0.002 0.000 0.278 283 Y C 1.795 177.502 175.900 -0.322 0.000 1.127 283 Y CA -0.168 57.801 58.100 -0.218 0.000 1.261 283 Y CB -0.130 38.190 38.460 -0.233 0.000 1.412 283 Y HN -0.129 nan 8.280 nan 0.000 0.496 284 L N 0.008 121.020 121.223 -0.352 0.000 2.084 284 L HA 0.127 4.468 4.340 0.002 0.000 0.202 284 L C 0.847 177.649 176.870 -0.114 0.000 1.074 284 L CA 1.593 56.271 54.840 -0.271 0.000 0.757 284 L CB -0.490 41.389 42.059 -0.300 0.000 0.918 284 L HN 0.079 nan 8.230 nan 0.000 0.444 285 L N 1.580 122.771 121.223 -0.054 0.000 2.650 285 L HA 0.134 4.475 4.340 0.002 0.000 0.239 285 L C -0.053 176.823 176.870 0.011 0.000 1.412 285 L CA 0.025 54.885 54.840 0.034 0.000 1.219 285 L CB -1.642 40.534 42.059 0.197 0.000 1.534 285 L HN 0.458 nan 8.230 nan 0.000 0.430 286 T N -6.419 108.095 114.554 -0.065 0.000 2.865 286 T HA 0.297 4.648 4.350 0.002 0.000 0.294 286 T C 0.496 175.092 174.700 -0.173 0.000 1.119 286 T CA -0.816 61.230 62.100 -0.090 0.000 1.007 286 T CB 2.016 70.823 68.868 -0.101 0.000 1.225 286 T HN -0.038 nan 8.240 nan 0.000 0.515 287 D N 0.472 120.774 120.400 -0.165 0.000 2.097 287 D HA -0.025 4.616 4.640 0.002 0.000 0.195 287 D C 1.843 177.924 176.300 -0.366 0.000 0.989 287 D CA 1.476 55.304 54.000 -0.287 0.000 0.827 287 D CB -0.171 40.586 40.800 -0.071 0.000 0.966 287 D HN 0.742 nan 8.370 nan 0.000 0.456 288 E N 0.121 120.202 120.200 -0.199 0.000 2.049 288 E HA -0.116 4.235 4.350 0.002 0.000 0.198 288 E C 2.210 178.705 176.600 -0.175 0.000 1.007 288 E CA 1.497 57.804 56.400 -0.153 0.000 0.809 288 E CB -0.653 28.987 29.700 -0.100 0.000 0.749 288 E HN 0.335 nan 8.360 nan 0.000 0.450 289 G N 0.387 109.084 108.800 -0.172 0.000 2.404 289 G HA2 -0.205 3.756 3.960 0.002 0.000 0.215 289 G HA3 -0.205 3.756 3.960 0.002 0.000 0.215 289 G C 1.533 176.337 174.900 -0.160 0.000 1.174 289 G CA 0.562 45.582 45.100 -0.134 0.000 0.780 289 G HN 0.118 nan 8.290 nan 0.000 0.537 290 L N 0.127 121.199 121.223 -0.253 0.000 2.093 290 L HA -0.032 4.309 4.340 0.002 0.000 0.208 290 L C 2.752 179.444 176.870 -0.297 0.000 1.085 290 L CA 1.311 56.001 54.840 -0.251 0.000 0.755 290 L CB -0.389 41.492 42.059 -0.297 0.000 0.904 290 L HN 0.369 nan 8.230 nan 0.000 0.435 291 E N 0.439 120.338 120.200 -0.502 0.000 2.077 291 E HA -0.248 4.103 4.350 0.002 0.000 0.193 291 E C 2.205 178.762 176.600 -0.073 0.000 0.989 291 E CA 1.229 57.472 56.400 -0.262 0.000 0.800 291 E CB 0.067 29.629 29.700 -0.231 0.000 0.746 291 E HN 0.463 nan 8.360 nan 0.000 0.452 292 A N 0.456 123.226 122.820 -0.083 0.000 1.877 292 A HA -0.156 4.165 4.320 0.002 0.000 0.216 292 A C 2.407 179.977 177.584 -0.023 0.000 1.186 292 A CA 1.610 53.627 52.037 -0.033 0.000 0.620 292 A CB -0.756 18.233 19.000 -0.019 0.000 0.822 292 A HN 0.219 nan 8.150 nan 0.000 0.443 293 V N 0.784 120.679 119.914 -0.032 0.000 2.343 293 V HA -0.273 3.848 4.120 0.002 0.000 0.247 293 V C 2.407 178.498 176.094 -0.006 0.000 1.051 293 V CA 2.343 64.627 62.300 -0.027 0.000 1.036 293 V CB -1.226 30.581 31.823 -0.028 0.000 0.654 293 V HN 0.717 nan 8.190 nan 0.000 0.451 294 N N 0.354 119.072 118.700 0.031 0.000 2.120 294 N HA -0.180 4.561 4.740 0.002 0.000 0.188 294 N C 1.804 177.345 175.510 0.052 0.000 1.024 294 N CA 1.484 54.583 53.050 0.081 0.000 0.852 294 N CB -0.198 38.406 38.487 0.194 0.000 1.003 294 N HN 0.421 nan 8.380 nan 0.000 0.424 295 K N -0.156 120.266 120.400 0.036 0.000 2.044 295 K HA -0.193 4.128 4.320 0.002 0.000 0.210 295 K C 1.415 178.011 176.600 -0.007 0.000 1.049 295 K CA 1.612 57.911 56.287 0.020 0.000 0.927 295 K CB -0.290 32.217 32.500 0.012 0.000 0.713 295 K HN 0.316 nan 8.250 nan 0.000 0.443 296 D N 0.283 120.662 120.400 -0.034 0.000 2.103 296 D HA -0.048 4.593 4.640 0.002 0.000 0.199 296 D C 0.133 176.387 176.300 -0.077 0.000 0.978 296 D CA 1.288 55.241 54.000 -0.078 0.000 0.829 296 D CB 0.378 41.098 40.800 -0.132 0.000 0.981 296 D HN -0.091 nan 8.370 nan 0.000 0.464 297 K N -0.201 120.166 120.400 -0.055 0.000 2.619 297 K HA 0.249 4.570 4.320 0.002 0.000 0.251 297 K C -2.748 173.856 176.600 0.007 0.000 0.987 297 K CA -1.822 54.446 56.287 -0.031 0.000 0.844 297 K CB 2.361 34.824 32.500 -0.061 0.000 1.237 297 K HN -0.091 nan 8.250 nan 0.000 0.447 298 P HA -0.059 nan 4.420 nan 0.000 0.261 298 P C 0.437 177.767 177.300 0.051 0.000 1.173 298 P CA 0.226 63.365 63.100 0.066 0.000 0.760 298 P CB 0.676 32.431 31.700 0.092 0.000 0.783 299 L N 1.903 123.167 121.223 0.068 0.000 2.395 299 L HA 0.072 4.413 4.340 0.002 0.000 0.218 299 L C 1.646 178.537 176.870 0.035 0.000 1.130 299 L CA 1.134 56.007 54.840 0.055 0.000 0.826 299 L CB -0.862 41.251 42.059 0.090 0.000 0.941 299 L HN 0.746 nan 8.230 nan 0.000 0.451 300 G N -0.003 108.827 108.800 0.051 0.000 2.598 300 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 300 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 300 G C 0.040 174.974 174.900 0.057 0.000 1.302 300 G CA -0.434 44.692 45.100 0.044 0.000 0.903 300 G HN 0.490 nan 8.290 nan 0.000 0.575 301 A N -0.528 122.321 122.820 0.049 0.000 2.520 301 A HA 0.604 4.925 4.320 0.002 0.000 0.245 301 A C 1.027 178.635 177.584 0.041 0.000 1.072 301 A CA 0.889 52.950 52.037 0.040 0.000 0.761 301 A CB -0.116 18.902 19.000 0.031 0.000 1.004 301 A HN 2.351 nan 8.150 nan 0.000 0.499 302 V N -0.458 119.493 119.914 0.061 0.000 3.093 302 V HA 0.791 4.912 4.120 0.002 0.000 0.320 302 V C 1.042 177.196 176.094 0.101 0.000 1.093 302 V CA -0.068 62.287 62.300 0.092 0.000 1.016 302 V CB 1.126 33.052 31.823 0.172 0.000 1.096 302 V HN 1.251 nan 8.190 nan 0.000 0.452 303 A N 1.382 124.236 122.820 0.057 0.000 2.021 303 A HA 0.219 4.540 4.320 0.002 0.000 0.216 303 A C 1.238 178.873 177.584 0.086 0.000 1.163 303 A CA 0.655 52.709 52.037 0.028 0.000 0.676 303 A CB -0.473 18.427 19.000 -0.167 0.000 0.818 303 A HN 0.980 nan 8.150 nan 0.000 0.453 304 L N 1.424 122.679 121.223 0.053 0.000 2.536 304 L HA 0.146 4.487 4.340 0.002 0.000 0.282 304 L C 1.076 177.960 176.870 0.023 0.000 1.147 304 L CA 0.216 55.051 54.840 -0.008 0.000 0.936 304 L CB -0.380 41.698 42.059 0.032 0.000 1.279 304 L HN 0.307 nan 8.230 nan 0.000 0.461 305 K N 1.418 121.701 120.400 -0.195 0.000 2.049 305 K HA -0.313 4.008 4.320 0.002 0.000 0.219 305 K C 2.062 178.641 176.600 -0.034 0.000 1.056 305 K CA 2.451 58.562 56.287 -0.294 0.000 0.946 305 K CB -0.376 31.810 32.500 -0.523 0.000 0.723 305 K HN 0.898 nan 8.250 nan 0.000 0.453 306 S N 0.241 115.922 115.700 -0.033 0.000 2.365 306 S HA -0.255 4.216 4.470 0.002 0.000 0.225 306 S C 2.103 176.770 174.600 0.111 0.000 1.039 306 S CA 1.523 59.739 58.200 0.027 0.000 1.033 306 S CB -0.732 62.478 63.200 0.016 0.000 0.887 306 S HN 0.405 nan 8.310 nan 0.000 0.447 307 Y N 2.494 122.792 120.300 -0.003 0.000 2.337 307 Y HA 0.124 4.675 4.550 0.002 0.000 0.293 307 Y C 2.462 178.389 175.900 0.046 0.000 1.123 307 Y CA 1.258 59.368 58.100 0.017 0.000 1.201 307 Y CB -0.613 37.854 38.460 0.011 0.000 1.011 307 Y HN 0.382 nan 8.280 nan 0.000 0.545 308 E N 0.902 121.138 120.200 0.060 0.000 2.058 308 E HA -0.244 4.107 4.350 0.002 0.000 0.194 308 E C 1.793 178.380 176.600 -0.021 0.000 0.997 308 E CA 2.202 58.614 56.400 0.020 0.000 0.801 308 E CB -0.275 29.561 29.700 0.227 0.000 0.746 308 E HN 0.610 nan 8.360 nan 0.000 0.450 309 E N -0.049 120.171 120.200 0.033 0.000 2.160 309 E HA -0.186 4.165 4.350 0.002 0.000 0.195 309 E C 2.027 178.608 176.600 -0.033 0.000 0.991 309 E CA 1.161 57.573 56.400 0.020 0.000 0.810 309 E CB -0.029 29.692 29.700 0.036 0.000 0.742 309 E HN 0.291 nan 8.360 nan 0.000 0.466 310 E N 0.600 120.752 120.200 -0.079 0.000 2.015 310 E HA -0.142 4.209 4.350 0.002 0.000 0.191 310 E C 2.273 178.766 176.600 -0.179 0.000 0.991 310 E CA 0.815 57.144 56.400 -0.117 0.000 0.802 310 E CB -0.261 29.365 29.700 -0.123 0.000 0.759 310 E HN 0.311 nan 8.360 nan 0.000 0.447 311 L N 0.790 121.825 121.223 -0.313 0.000 2.127 311 L HA -0.141 4.200 4.340 0.002 0.000 0.211 311 L C 2.465 179.265 176.870 -0.117 0.000 1.089 311 L CA 0.915 55.604 54.840 -0.251 0.000 0.757 311 L CB -0.614 41.260 42.059 -0.307 0.000 0.899 311 L HN 0.047 nan 8.230 nan 0.000 0.434 312 A N 0.203 122.971 122.820 -0.087 0.000 2.148 312 A HA -0.256 4.065 4.320 0.002 0.000 0.222 312 A C 2.261 179.815 177.584 -0.049 0.000 1.161 312 A CA 1.677 53.686 52.037 -0.047 0.000 0.662 312 A CB -0.442 18.544 19.000 -0.023 0.000 0.799 312 A HN 0.404 nan 8.150 nan 0.000 0.466 313 K N 0.018 120.383 120.400 -0.058 0.000 2.074 313 K HA -0.159 4.162 4.320 0.002 0.000 0.209 313 K C 0.566 177.128 176.600 -0.065 0.000 1.048 313 K CA 1.058 57.313 56.287 -0.054 0.000 0.926 313 K CB -0.230 32.240 32.500 -0.051 0.000 0.713 313 K HN 0.454 nan 8.250 nan 0.000 0.444 314 D N 1.379 121.736 120.400 -0.071 0.000 2.356 314 D HA -0.019 4.622 4.640 0.002 0.000 0.272 314 D C -1.557 174.686 176.300 -0.094 0.000 1.337 314 D CA -1.748 52.197 54.000 -0.093 0.000 0.970 314 D CB 1.007 41.761 40.800 -0.077 0.000 1.092 314 D HN 0.038 nan 8.370 nan 0.000 0.516 315 P HA -0.169 nan 4.420 nan 0.000 0.221 315 P C 1.122 178.363 177.300 -0.099 0.000 1.145 315 P CA 0.829 63.876 63.100 -0.090 0.000 0.795 315 P CB 0.348 31.992 31.700 -0.094 0.000 0.775 316 R N -0.274 120.112 120.500 -0.191 0.000 2.096 316 R HA -0.021 4.320 4.340 0.002 0.000 0.235 316 R C 2.556 178.867 176.300 0.018 0.000 1.127 316 R CA 1.201 57.154 56.100 -0.245 0.000 0.968 316 R CB -0.761 29.062 30.300 -0.794 0.000 0.861 316 R HN 0.263 nan 8.270 nan 0.000 0.440 317 I N 0.408 121.010 120.570 0.053 0.000 2.546 317 I HA -0.144 4.027 4.170 0.002 0.000 0.255 317 I C 2.451 178.608 176.117 0.066 0.000 1.163 317 I CA 0.640 62.034 61.300 0.157 0.000 1.457 317 I CB -0.232 37.833 38.000 0.109 0.000 1.092 317 I HN 0.179 nan 8.210 nan 0.000 0.434 318 A N 0.907 123.736 122.820 0.015 0.000 1.898 318 A HA -0.115 4.205 4.320 0.002 0.000 0.216 318 A C 2.554 180.138 177.584 0.001 0.000 1.181 318 A CA 1.726 53.760 52.037 -0.004 0.000 0.620 318 A CB -0.685 18.304 19.000 -0.019 0.000 0.819 318 A HN 0.394 nan 8.150 nan 0.000 0.442 319 A N -0.918 121.912 122.820 0.017 0.000 1.855 319 A HA -0.072 4.249 4.320 0.002 0.000 0.215 319 A C 2.298 179.900 177.584 0.029 0.000 1.191 319 A CA 2.309 54.357 52.037 0.019 0.000 0.613 319 A CB -1.463 17.559 19.000 0.036 0.000 0.829 319 A HN 0.408 nan 8.150 nan 0.000 0.442 320 T N -0.111 114.495 114.554 0.087 0.000 2.592 320 T HA -0.308 4.043 4.350 0.002 0.000 0.267 320 T C 1.946 176.651 174.700 0.008 0.000 1.060 320 T CA 2.462 64.606 62.100 0.074 0.000 1.167 320 T CB -0.368 68.577 68.868 0.127 0.000 0.863 320 T HN 0.507 nan 8.240 nan 0.000 0.431 321 M N 1.320 120.914 119.600 -0.009 0.000 2.132 321 M HA -0.023 4.458 4.480 0.002 0.000 0.263 321 M C 2.131 178.356 176.300 -0.124 0.000 1.065 321 M CA 1.874 57.130 55.300 -0.072 0.000 1.122 321 M CB -0.509 32.029 32.600 -0.103 0.000 1.365 321 M HN 0.324 nan 8.290 nan 0.000 0.411 322 E N -0.100 120.046 120.200 -0.089 0.000 2.070 322 E HA -0.263 4.088 4.350 0.002 0.000 0.197 322 E C 1.725 178.256 176.600 -0.116 0.000 1.004 322 E CA 1.919 58.260 56.400 -0.099 0.000 0.805 322 E CB -0.246 29.417 29.700 -0.062 0.000 0.744 322 E HN 0.611 nan 8.360 nan 0.000 0.451 323 N N 0.201 118.850 118.700 -0.084 0.000 2.166 323 N HA -0.144 4.597 4.740 0.002 0.000 0.186 323 N C 1.725 177.162 175.510 -0.122 0.000 1.019 323 N CA 1.284 54.283 53.050 -0.084 0.000 0.856 323 N CB -0.361 38.098 38.487 -0.046 0.000 0.993 323 N HN 0.316 nan 8.380 nan 0.000 0.426 324 A N 1.365 124.107 122.820 -0.130 0.000 1.902 324 A HA -0.169 4.152 4.320 0.002 0.000 0.217 324 A C 2.108 179.424 177.584 -0.447 0.000 1.181 324 A CA 1.280 53.213 52.037 -0.174 0.000 0.623 324 A CB -0.582 18.384 19.000 -0.056 0.000 0.818 324 A HN 0.350 nan 8.150 nan 0.000 0.443 325 Q N -0.705 118.760 119.800 -0.558 0.000 2.291 325 Q HA -0.064 4.277 4.340 0.002 0.000 0.205 325 Q C 1.362 177.111 176.000 -0.417 0.000 0.970 325 Q CA 1.252 56.609 55.803 -0.742 0.000 0.876 325 Q CB -0.069 28.368 28.738 -0.502 0.000 0.935 325 Q HN 0.598 nan 8.270 nan 0.000 0.455 326 K N -0.101 120.139 120.400 -0.266 0.000 2.374 326 K HA 0.120 4.441 4.320 0.002 0.000 0.196 326 K C 0.551 177.063 176.600 -0.147 0.000 1.023 326 K CA -0.062 56.122 56.287 -0.171 0.000 1.103 326 K CB 0.846 33.275 32.500 -0.118 0.000 0.848 326 K HN 0.102 nan 8.250 nan 0.000 0.528 327 G N 0.780 109.477 108.800 -0.171 0.000 2.642 327 G HA2 0.179 4.140 3.960 0.002 0.000 0.291 327 G HA3 0.179 4.140 3.960 0.002 0.000 0.291 327 G C -1.307 173.541 174.900 -0.087 0.000 1.345 327 G CA -0.382 44.648 45.100 -0.117 0.000 1.043 327 G HN 0.099 nan 8.290 nan 0.000 0.528 328 E N -0.232 119.941 120.200 -0.045 0.000 2.145 328 E HA 0.355 4.706 4.350 0.002 0.000 0.262 328 E C -0.424 176.276 176.600 0.166 0.000 0.883 328 E CA -0.722 55.694 56.400 0.027 0.000 0.748 328 E CB 0.855 30.555 29.700 -0.000 0.000 1.140 328 E HN 0.237 nan 8.360 nan 0.000 0.417 329 I N 3.787 124.453 120.570 0.159 0.000 2.919 329 I HA -0.131 4.040 4.170 0.002 0.000 0.303 329 I C 0.905 177.248 176.117 0.377 0.000 1.221 329 I CA 0.939 62.378 61.300 0.232 0.000 1.444 329 I CB 0.168 38.255 38.000 0.145 0.000 1.331 329 I HN 0.575 nan 8.210 nan 0.000 0.572 330 M N 8.668 128.552 119.600 0.474 0.000 2.156 330 M HA 0.313 4.794 4.480 0.002 0.000 0.345 330 M C -2.373 174.057 176.300 0.218 0.000 1.398 330 M CA -1.520 53.999 55.300 0.366 0.000 1.148 330 M CB 0.514 33.325 32.600 0.352 0.000 1.663 330 M HN 0.229 nan 8.290 nan 0.000 0.464 331 P HA -0.006 nan 4.420 nan 0.000 0.262 331 P C -0.556 176.662 177.300 -0.138 0.000 1.182 331 P CA 0.238 63.224 63.100 -0.190 0.000 0.761 331 P CB 0.191 31.492 31.700 -0.664 0.000 0.795 332 N N 3.331 122.037 118.700 0.010 0.000 2.375 332 N HA 0.028 4.769 4.740 0.002 0.000 0.220 332 N C 0.029 175.553 175.510 0.024 0.000 1.170 332 N CA -0.085 52.962 53.050 -0.006 0.000 0.833 332 N CB -0.700 37.849 38.487 0.104 0.000 1.069 332 N HN 0.400 nan 8.380 nan 0.000 0.479 333 I N -4.307 116.238 120.570 -0.043 0.000 2.441 333 I HA 0.465 4.636 4.170 0.002 0.000 0.295 333 I C -1.791 174.297 176.117 -0.047 0.000 0.994 333 I CA -2.499 58.793 61.300 -0.014 0.000 1.144 333 I CB 1.924 39.863 38.000 -0.102 0.000 1.314 333 I HN -0.361 nan 8.210 nan 0.000 0.445 334 P HA -0.275 nan 4.420 nan 0.000 0.222 334 P C 1.119 178.409 177.300 -0.017 0.000 1.155 334 P CA 1.810 64.904 63.100 -0.010 0.000 0.890 334 P CB 0.076 31.776 31.700 0.001 0.000 0.790 335 Q N -2.532 117.234 119.800 -0.056 0.000 2.436 335 Q HA -0.030 4.311 4.340 0.002 0.000 0.209 335 Q C 1.988 178.079 176.000 0.152 0.000 0.965 335 Q CA 0.806 56.604 55.803 -0.008 0.000 0.910 335 Q CB -0.758 27.882 28.738 -0.162 0.000 0.980 335 Q HN 0.200 nan 8.270 nan 0.000 0.491 336 M N 0.087 119.745 119.600 0.096 0.000 2.358 336 M HA -0.117 4.364 4.480 0.002 0.000 0.264 336 M C 1.651 177.909 176.300 -0.070 0.000 1.064 336 M CA 1.482 56.778 55.300 -0.008 0.000 1.093 336 M CB -0.213 32.282 32.600 -0.175 0.000 1.401 336 M HN 0.239 nan 8.290 nan 0.000 0.440 337 S N -0.681 115.069 115.700 0.082 0.000 2.461 337 S HA 0.093 4.564 4.470 0.002 0.000 0.228 337 S C 2.066 176.733 174.600 0.113 0.000 1.005 337 S CA 0.655 58.966 58.200 0.186 0.000 0.942 337 S CB -0.837 62.419 63.200 0.093 0.000 0.776 337 S HN 0.505 nan 8.310 nan 0.000 0.514 338 A N 1.279 124.145 122.820 0.077 0.000 1.930 338 A HA 0.117 4.438 4.320 0.002 0.000 0.217 338 A C 1.883 179.551 177.584 0.140 0.000 1.175 338 A CA 1.155 53.249 52.037 0.095 0.000 0.627 338 A CB -1.053 18.009 19.000 0.103 0.000 0.815 338 A HN 0.582 nan 8.150 nan 0.000 0.443 339 F N -0.707 119.195 119.950 -0.079 0.000 2.095 339 F HA -0.224 4.304 4.527 0.002 0.000 0.298 339 F C 2.074 177.776 175.800 -0.164 0.000 1.104 339 F CA 1.956 59.793 58.000 -0.270 0.000 1.232 339 F CB -0.397 38.206 39.000 -0.662 0.000 0.987 339 F HN 0.422 nan 8.300 nan 0.000 0.475 340 W N -1.404 119.965 121.300 0.114 0.000 2.338 340 W HA -0.255 4.406 4.660 0.001 0.000 0.304 340 W C 2.372 178.921 176.519 0.051 0.000 1.212 340 W CA 0.885 58.257 57.345 0.044 0.000 1.264 340 W CB -0.838 28.687 29.460 0.108 0.000 1.142 340 W HN 0.039 nan 8.180 nan 0.000 0.512 341 Y N 0.273 120.672 120.300 0.166 0.000 2.145 341 Y HA -0.227 4.324 4.550 0.002 0.000 0.286 341 Y C 2.422 178.326 175.900 0.008 0.000 1.145 341 Y CA 1.624 59.773 58.100 0.081 0.000 1.148 341 Y CB -1.253 37.251 38.460 0.073 0.000 0.981 341 Y HN -0.074 nan 8.280 nan 0.000 0.507 342 A N -0.906 121.974 122.820 0.100 0.000 1.855 342 A HA -0.133 4.188 4.320 0.002 0.000 0.215 342 A C 2.406 179.931 177.584 -0.098 0.000 1.191 342 A CA 2.016 54.043 52.037 -0.017 0.000 0.613 342 A CB -1.235 17.730 19.000 -0.059 0.000 0.829 342 A HN 0.216 nan 8.150 nan 0.000 0.442 343 V N 0.326 120.095 119.914 -0.243 0.000 2.515 343 V HA -0.234 3.887 4.120 0.002 0.000 0.250 343 V C 2.604 178.668 176.094 -0.049 0.000 1.058 343 V CA 2.122 64.271 62.300 -0.252 0.000 1.064 343 V CB -0.924 30.544 31.823 -0.592 0.000 0.675 343 V HN 0.664 nan 8.190 nan 0.000 0.461 344 R N 0.284 120.790 120.500 0.009 0.000 2.097 344 R HA -0.208 4.133 4.340 0.002 0.000 0.236 344 R C 2.327 178.628 176.300 0.001 0.000 1.135 344 R CA 2.433 58.558 56.100 0.041 0.000 0.934 344 R CB -0.633 29.681 30.300 0.023 0.000 0.846 344 R HN 0.496 nan 8.270 nan 0.000 0.431 345 T N 0.746 115.281 114.554 -0.030 0.000 2.821 345 T HA -0.055 4.296 4.350 0.002 0.000 0.267 345 T C 1.811 176.501 174.700 -0.018 0.000 1.046 345 T CA 1.113 63.192 62.100 -0.034 0.000 1.139 345 T CB -0.301 68.540 68.868 -0.044 0.000 0.871 345 T HN 0.495 nan 8.240 nan 0.000 0.454 346 A N 1.164 123.974 122.820 -0.018 0.000 1.873 346 A HA -0.123 4.198 4.320 0.002 0.000 0.218 346 A C 2.573 180.161 177.584 0.006 0.000 1.193 346 A CA 1.865 53.896 52.037 -0.010 0.000 0.629 346 A CB -1.100 17.888 19.000 -0.019 0.000 0.826 346 A HN 0.372 nan 8.150 nan 0.000 0.447 347 V N -0.445 119.483 119.914 0.023 0.000 2.323 347 V HA -0.197 3.924 4.120 0.002 0.000 0.244 347 V C 2.382 178.487 176.094 0.018 0.000 1.041 347 V CA 1.775 64.097 62.300 0.037 0.000 1.025 347 V CB -0.786 31.087 31.823 0.083 0.000 0.656 347 V HN 0.485 nan 8.190 nan 0.000 0.451 348 I N 1.094 121.671 120.570 0.012 0.000 2.151 348 I HA -0.256 3.915 4.170 0.002 0.000 0.243 348 I C 2.252 178.363 176.117 -0.010 0.000 1.080 348 I CA 1.718 63.015 61.300 -0.004 0.000 1.339 348 I CB -0.828 37.164 38.000 -0.013 0.000 1.039 348 I HN 0.311 nan 8.210 nan 0.000 0.409 349 N N 0.523 119.217 118.700 -0.009 0.000 2.084 349 N HA -0.121 4.620 4.740 0.002 0.000 0.190 349 N C 1.923 177.427 175.510 -0.009 0.000 1.030 349 N CA 1.633 54.677 53.050 -0.011 0.000 0.849 349 N CB -0.613 37.869 38.487 -0.010 0.000 1.012 349 N HN 0.424 nan 8.380 nan 0.000 0.423 350 A N 0.625 123.441 122.820 -0.006 0.000 1.908 350 A HA -0.018 4.303 4.320 0.002 0.000 0.218 350 A C 2.283 179.860 177.584 -0.013 0.000 1.181 350 A CA 2.109 54.142 52.037 -0.007 0.000 0.627 350 A CB -0.906 18.093 19.000 -0.002 0.000 0.818 350 A HN 0.334 nan 8.150 nan 0.000 0.445 351 A N -0.034 122.777 122.820 -0.014 0.000 1.930 351 A HA 0.020 4.341 4.320 0.002 0.000 0.215 351 A C 2.340 179.908 177.584 -0.026 0.000 1.176 351 A CA 1.879 53.903 52.037 -0.023 0.000 0.632 351 A CB -0.744 18.240 19.000 -0.026 0.000 0.819 351 A HN 0.961 nan 8.150 nan 0.000 0.445 352 S N -2.068 113.619 115.700 -0.022 0.000 2.603 352 S HA 0.363 4.834 4.470 0.002 0.000 0.220 352 S C 1.502 176.089 174.600 -0.021 0.000 0.967 352 S CA 1.091 59.277 58.200 -0.023 0.000 0.920 352 S CB -0.111 63.077 63.200 -0.021 0.000 0.773 352 S HN 1.818 nan 8.310 nan 0.000 0.529 353 G N 2.114 110.903 108.800 -0.019 0.000 2.258 353 G HA2 -0.367 3.594 3.960 0.002 0.000 0.233 353 G HA3 -0.367 3.594 3.960 0.002 0.000 0.233 353 G C 0.911 175.803 174.900 -0.013 0.000 1.006 353 G CA 0.297 45.387 45.100 -0.017 0.000 0.620 353 G HN 0.510 nan 8.290 nan 0.000 0.511 354 R N 0.612 121.104 120.500 -0.013 0.000 2.226 354 R HA -0.036 4.305 4.340 0.002 0.000 0.246 354 R C 0.882 177.177 176.300 -0.008 0.000 1.161 354 R CA 2.010 58.103 56.100 -0.011 0.000 0.997 354 R CB -0.075 30.218 30.300 -0.011 0.000 0.870 354 R HN 0.581 nan 8.270 nan 0.000 0.465 355 Q N -1.013 118.782 119.800 -0.008 0.000 2.418 355 Q HA 0.154 4.494 4.340 0.002 0.000 0.282 355 Q C -1.081 174.915 176.000 -0.005 0.000 1.044 355 Q CA -0.564 55.236 55.803 -0.005 0.000 0.813 355 Q CB 2.352 31.087 28.738 -0.004 0.000 1.428 355 Q HN 0.188 nan 8.270 nan 0.000 0.402 356 T N -2.324 112.228 114.554 -0.003 0.000 2.860 356 T HA 0.158 4.509 4.350 0.002 0.000 0.299 356 T C 1.339 176.038 174.700 -0.001 0.000 1.045 356 T CA -0.559 61.540 62.100 -0.002 0.000 1.071 356 T CB 0.666 69.535 68.868 0.001 0.000 0.985 356 T HN 0.333 nan 8.240 nan 0.000 0.537 357 V N 1.631 121.545 119.914 -0.000 0.000 2.252 357 V HA -0.202 3.919 4.120 0.002 0.000 0.249 357 V C 2.689 178.785 176.094 0.003 0.000 1.056 357 V CA 2.337 64.638 62.300 0.001 0.000 1.022 357 V CB -0.778 31.046 31.823 0.002 0.000 0.641 357 V HN 0.950 nan 8.190 nan 0.000 0.445 358 D N -0.185 120.218 120.400 0.006 0.000 2.116 358 D HA -0.203 4.438 4.640 0.002 0.000 0.193 358 D C 2.218 178.522 176.300 0.007 0.000 0.998 358 D CA 1.919 55.923 54.000 0.007 0.000 0.836 358 D CB -0.135 40.670 40.800 0.009 0.000 0.951 358 D HN 0.794 nan 8.370 nan 0.000 0.449 359 E N 0.959 121.162 120.200 0.005 0.000 2.107 359 E HA -0.043 4.308 4.350 0.002 0.000 0.191 359 E C 2.200 178.803 176.600 0.004 0.000 0.982 359 E CA 0.926 57.329 56.400 0.005 0.000 0.809 359 E CB -0.214 29.488 29.700 0.004 0.000 0.756 359 E HN 0.122 nan 8.360 nan 0.000 0.459 360 A N 2.143 124.964 122.820 0.002 0.000 1.883 360 A HA -0.143 4.178 4.320 0.002 0.000 0.217 360 A C 2.325 179.909 177.584 0.000 0.000 1.186 360 A CA 1.360 53.397 52.037 0.000 0.000 0.624 360 A CB -0.739 18.261 19.000 -0.000 0.000 0.822 360 A HN 0.250 nan 8.150 nan 0.000 0.444 361 L N -1.112 120.113 121.223 0.003 0.000 2.179 361 L HA -0.099 4.242 4.340 0.002 0.000 0.208 361 L C 2.635 179.507 176.870 0.004 0.000 1.096 361 L CA 1.373 56.215 54.840 0.004 0.000 0.779 361 L CB -0.377 41.686 42.059 0.006 0.000 0.922 361 L HN 0.436 nan 8.230 nan 0.000 0.443 362 K N 0.296 120.700 120.400 0.007 0.000 2.057 362 K HA -0.201 4.120 4.320 0.002 0.000 0.207 362 K C 1.470 178.077 176.600 0.011 0.000 1.049 362 K CA 1.627 57.920 56.287 0.010 0.000 0.931 362 K CB 0.040 32.547 32.500 0.012 0.000 0.714 362 K HN 0.252 nan 8.250 nan 0.000 0.440 363 D N 0.452 120.857 120.400 0.008 0.000 2.219 363 D HA -0.104 4.537 4.640 0.002 0.000 0.205 363 D C 1.702 178.006 176.300 0.006 0.000 0.970 363 D CA 0.986 54.992 54.000 0.009 0.000 0.851 363 D CB -0.138 40.666 40.800 0.006 0.000 0.943 363 D HN 0.289 nan 8.370 nan 0.000 0.488 364 A N 0.789 123.606 122.820 -0.005 0.000 1.917 364 A HA -0.304 4.017 4.320 0.002 0.000 0.219 364 A C 2.168 179.753 177.584 0.002 0.000 1.182 364 A CA 1.905 53.929 52.037 -0.021 0.000 0.633 364 A CB -0.680 18.290 19.000 -0.050 0.000 0.819 364 A HN 0.131 nan 8.150 nan 0.000 0.448 365 Q N -0.891 118.919 119.800 0.016 0.000 2.096 365 Q HA -0.123 4.217 4.340 0.002 0.000 0.204 365 Q C 2.160 178.186 176.000 0.044 0.000 0.982 365 Q CA 2.442 58.267 55.803 0.036 0.000 0.850 365 Q CB -0.598 28.161 28.738 0.035 0.000 0.901 365 Q HN 0.655 nan 8.270 nan 0.000 0.422 366 T N -0.474 114.100 114.554 0.034 0.000 2.770 366 T HA -0.004 4.347 4.350 0.002 0.000 0.258 366 T C 1.664 176.388 174.700 0.040 0.000 1.039 366 T CA 0.935 63.057 62.100 0.036 0.000 1.143 366 T CB -0.071 68.814 68.868 0.028 0.000 0.866 366 T HN 0.226 nan 8.240 nan 0.000 0.428 367 R N 0.499 121.020 120.500 0.034 0.000 2.115 367 R HA 0.121 4.462 4.340 0.002 0.000 0.230 367 R C 2.396 178.728 176.300 0.053 0.000 1.111 367 R CA 0.714 56.838 56.100 0.040 0.000 0.976 367 R CB -0.438 29.879 30.300 0.028 0.000 0.870 367 R HN 0.377 nan 8.270 nan 0.000 0.445 368 I N 0.955 121.555 120.570 0.050 0.000 2.399 368 I HA -0.269 3.902 4.170 0.002 0.000 0.254 368 I C 1.807 177.978 176.117 0.091 0.000 1.146 368 I CA 1.888 63.234 61.300 0.076 0.000 1.412 368 I CB -0.245 37.814 38.000 0.098 0.000 1.076 368 I HN 0.336 nan 8.210 nan 0.000 0.432 369 T N -3.770 110.829 114.554 0.075 0.000 3.040 369 T HA 0.362 4.713 4.350 0.002 0.000 0.266 369 T C 1.724 176.456 174.700 0.052 0.000 1.005 369 T CA 0.381 62.521 62.100 0.066 0.000 0.906 369 T CB 0.397 69.305 68.868 0.067 0.000 1.082 369 T HN 0.175 nan 8.240 nan 0.000 0.531 370 A N 2.722 125.573 122.820 0.052 0.000 1.882 370 A HA 0.030 4.351 4.320 0.002 0.000 0.220 370 A C 2.727 180.337 177.584 0.043 0.000 1.253 370 A CA 3.187 55.253 52.037 0.047 0.000 0.664 370 A CB -1.787 17.246 19.000 0.055 0.000 0.838 370 A HN 1.266 nan 8.150 nan 0.000 0.460 371 A N 0.189 123.038 122.820 0.047 0.000 2.261 371 A HA -0.422 3.899 4.320 0.002 0.000 0.271 371 A C 2.037 179.636 177.584 0.025 0.000 2.785 371 A CA 4.183 56.239 52.037 0.031 0.000 1.014 371 A CB -1.031 17.985 19.000 0.026 0.000 0.645 371 A HN 1.054 nan 8.150 nan 0.000 0.482 372 R N -1.370 119.147 120.500 0.027 0.000 2.156 372 R HA 0.149 4.490 4.340 0.002 0.000 0.207 372 R C 1.568 177.882 176.300 0.024 0.000 1.040 372 R CA 1.181 57.294 56.100 0.022 0.000 1.013 372 R CB -0.712 29.599 30.300 0.019 0.000 0.931 372 R HN 0.559 nan 8.270 nan 0.000 0.465 373 D N 0.980 121.397 120.400 0.029 0.000 2.133 373 D HA -0.152 4.489 4.640 0.002 0.000 0.195 373 D C 1.849 178.164 176.300 0.025 0.000 0.997 373 D CA 2.020 56.037 54.000 0.028 0.000 0.840 373 D CB -0.227 40.592 40.800 0.031 0.000 0.947 373 D HN 0.550 nan 8.370 nan 0.000 0.452 374 G N 1.039 109.855 108.800 0.026 0.000 2.404 374 G HA2 -0.203 3.758 3.960 0.002 0.000 0.215 374 G HA3 -0.203 3.758 3.960 0.002 0.000 0.215 374 G C 1.636 176.549 174.900 0.021 0.000 1.174 374 G CA 0.267 45.382 45.100 0.024 0.000 0.780 374 G HN 0.207 nan 8.290 nan 0.000 0.537 375 L N 0.551 121.786 121.223 0.020 0.000 2.079 375 L HA 0.067 4.408 4.340 0.002 0.000 0.210 375 L C 2.708 179.589 176.870 0.018 0.000 1.081 375 L CA 1.847 56.697 54.840 0.017 0.000 0.752 375 L CB -0.498 41.569 42.059 0.014 0.000 0.896 375 L HN 0.173 nan 8.230 nan 0.000 0.433 376 R N -0.907 119.604 120.500 0.018 0.000 2.075 376 R HA -0.074 4.267 4.340 0.002 0.000 0.232 376 R C 2.270 178.581 176.300 0.019 0.000 1.126 376 R CA 1.312 57.423 56.100 0.018 0.000 0.963 376 R CB -0.428 29.883 30.300 0.019 0.000 0.858 376 R HN 0.522 nan 8.270 nan 0.000 0.435 377 A N 0.231 123.063 122.820 0.020 0.000 1.902 377 A HA -0.039 4.282 4.320 0.002 0.000 0.217 377 A C 1.221 178.817 177.584 0.020 0.000 1.181 377 A CA 0.927 52.976 52.037 0.020 0.000 0.623 377 A CB -0.496 18.515 19.000 0.019 0.000 0.818 377 A HN 0.142 nan 8.150 nan 0.000 0.443 381 A N 1.704 124.542 122.820 0.029 0.000 1.978 381 A HA -0.164 4.157 4.320 0.002 0.000 0.220 381 A C 1.951 179.556 177.584 0.034 0.000 1.170 381 A CA 1.710 53.763 52.037 0.027 0.000 0.636 381 A CB -0.473 18.538 19.000 0.019 0.000 0.810 381 A HN 0.104 nan 8.150 nan 0.000 0.448 382 R N -0.407 120.120 120.500 0.045 0.000 2.091 382 R HA -0.163 4.178 4.340 0.002 0.000 0.238 382 R C 1.794 178.178 176.300 0.140 0.000 1.136 382 R CA 1.746 57.889 56.100 0.071 0.000 0.959 382 R CB -0.254 30.095 30.300 0.081 0.000 0.856 382 R HN 0.556 nan 8.270 nan 0.000 0.437 383 N N -0.079 118.696 118.700 0.125 0.000 2.135 383 N HA -0.113 4.628 4.740 0.002 0.000 0.186 383 N C 1.849 177.430 175.510 0.118 0.000 1.027 383 N CA 0.942 54.078 53.050 0.142 0.000 0.849 383 N CB -0.352 38.175 38.487 0.066 0.000 1.002 383 N HN 0.005 nan 8.380 nan 0.000 0.425 384 V N 1.796 121.751 119.914 0.069 0.000 2.370 384 V HA -0.283 3.838 4.120 0.002 0.000 0.252 384 V C 2.588 178.707 176.094 0.042 0.000 1.068 384 V CA 2.358 64.687 62.300 0.048 0.000 1.061 384 V CB -1.148 30.693 31.823 0.031 0.000 0.656 384 V HN 0.573 nan 8.190 nan 0.000 0.455 385 T N -3.177 111.393 114.554 0.027 0.000 2.777 385 T HA -0.243 4.108 4.350 0.002 0.000 0.266 385 T C 1.808 176.487 174.700 -0.036 0.000 1.040 385 T CA 1.486 63.572 62.100 -0.023 0.000 1.141 385 T CB -0.578 68.245 68.868 -0.074 0.000 0.868 385 T HN 0.561 nan 8.240 nan 0.000 0.444 386 H N 0.894 119.968 119.070 0.006 0.000 2.353 386 H HA -0.031 4.525 4.556 0.002 0.000 0.298 386 H C 2.346 177.678 175.328 0.006 0.000 1.103 386 H CA 1.897 57.949 56.048 0.006 0.000 1.293 386 H CB -0.391 29.374 29.762 0.005 0.000 1.372 386 H HN 0.321 nan 8.280 nan 0.000 0.501 387 L N 1.169 122.469 121.223 0.129 0.000 2.017 387 L HA -0.108 4.233 4.340 0.002 0.000 0.208 387 L C 2.443 179.340 176.870 0.046 0.000 1.073 387 L CA 1.363 56.245 54.840 0.072 0.000 0.745 387 L CB -0.910 41.180 42.059 0.052 0.000 0.894 387 L HN 0.229 nan 8.230 nan 0.000 0.432 388 L N -1.246 119.997 121.223 0.034 0.000 2.291 388 L HA -0.151 4.190 4.340 0.002 0.000 0.214 388 L C 2.381 179.260 176.870 0.015 0.000 1.120 388 L CA 1.212 56.064 54.840 0.020 0.000 0.799 388 L CB -0.242 41.825 42.059 0.013 0.000 0.925 388 L HN 0.490 nan 8.230 nan 0.000 0.446 389 Q N -0.845 118.961 119.800 0.010 0.000 2.123 389 Q HA -0.181 4.160 4.340 0.002 0.000 0.199 389 Q C 2.249 178.262 176.000 0.023 0.000 0.966 389 Q CA 1.332 57.138 55.803 0.006 0.000 0.845 389 Q CB 0.089 28.816 28.738 -0.019 0.000 0.907 389 Q HN 0.567 nan 8.270 nan 0.000 0.439 390 Q N 0.385 120.207 119.800 0.035 0.000 2.050 390 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 390 Q C 1.822 177.838 176.000 0.026 0.000 0.980 390 Q CA 1.531 57.355 55.803 0.035 0.000 0.840 390 Q CB -0.122 28.640 28.738 0.039 0.000 0.898 390 Q HN 0.514 nan 8.270 nan 0.000 0.424 391 E N 0.495 120.709 120.200 0.024 0.000 2.160 391 E HA -0.137 4.214 4.350 0.002 0.000 0.195 391 E C 2.154 178.769 176.600 0.025 0.000 0.991 391 E CA 0.602 57.014 56.400 0.019 0.000 0.810 391 E CB -0.066 29.645 29.700 0.018 0.000 0.742 391 E HN 0.268 nan 8.360 nan 0.000 0.466 392 L N 0.454 121.694 121.223 0.029 0.000 2.093 392 L HA -0.161 4.180 4.340 0.002 0.000 0.208 392 L C 2.465 179.361 176.870 0.044 0.000 1.085 392 L CA 1.142 56.005 54.840 0.039 0.000 0.755 392 L CB -0.647 41.431 42.059 0.031 0.000 0.904 392 L HN 0.209 nan 8.230 nan 0.000 0.435 393 T N -0.787 113.787 114.554 0.034 0.000 2.607 393 T HA -0.270 4.080 4.350 0.002 0.000 0.267 393 T C 1.724 176.444 174.700 0.033 0.000 1.049 393 T CA 1.763 63.883 62.100 0.034 0.000 1.162 393 T CB -0.201 68.683 68.868 0.027 0.000 0.863 393 T HN 0.218 nan 8.240 nan 0.000 0.424 394 E N 1.259 121.472 120.200 0.022 0.000 2.086 394 E HA -0.163 4.188 4.350 0.002 0.000 0.200 394 E C 2.244 178.846 176.600 0.002 0.000 1.012 394 E CA 1.604 58.009 56.400 0.008 0.000 0.812 394 E CB -0.633 29.066 29.700 -0.000 0.000 0.743 394 E HN 0.472 nan 8.360 nan 0.000 0.453 395 A N 0.201 123.031 122.820 0.018 0.000 1.902 395 A HA -0.270 4.051 4.320 0.002 0.000 0.217 395 A C 2.216 179.872 177.584 0.120 0.000 1.181 395 A CA 1.875 53.926 52.037 0.024 0.000 0.623 395 A CB -0.737 18.312 19.000 0.082 0.000 0.818 395 A HN 0.429 nan 8.150 nan 0.000 0.443 396 Q N 0.401 120.284 119.800 0.138 0.000 2.014 396 Q HA -0.270 4.071 4.340 0.002 0.000 0.207 396 Q C 2.037 178.115 176.000 0.130 0.000 0.993 396 Q CA 2.503 58.401 55.803 0.158 0.000 0.850 396 Q CB -0.222 28.570 28.738 0.091 0.000 0.916 396 Q HN 0.792 nan 8.270 nan 0.000 0.417 397 K N -1.201 119.239 120.400 0.066 0.000 2.211 397 K HA -0.017 4.304 4.320 0.002 0.000 0.203 397 K C 2.004 178.615 176.600 0.017 0.000 1.050 397 K CA 1.163 57.477 56.287 0.044 0.000 0.945 397 K CB -0.420 32.094 32.500 0.024 0.000 0.732 397 K HN 0.284 nan 8.250 nan 0.000 0.451 398 G N 1.280 110.061 108.800 -0.032 0.000 2.469 398 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 398 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 398 G C 1.055 175.853 174.900 -0.169 0.000 1.136 398 G CA 0.606 45.623 45.100 -0.138 0.000 0.759 398 G HN 0.214 nan 8.290 nan 0.000 0.562 399 F N 0.570 120.520 119.950 0.000 0.000 2.234 399 F HA 0.098 4.626 4.527 0.002 0.000 0.296 399 F C 3.043 178.843 175.800 -0.000 0.000 1.089 399 F CA 1.166 59.166 58.000 -0.001 0.000 1.343 399 F CB -0.372 38.627 39.000 -0.001 0.000 1.040 399 F HN 0.145 nan 8.300 nan 0.000 0.498 400 Q N 0.053 119.962 119.800 0.183 0.000 2.084 400 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 400 Q C 1.770 177.812 176.000 0.070 0.000 0.978 400 Q CA 1.713 57.579 55.803 0.105 0.000 0.844 400 Q CB -0.259 28.524 28.738 0.074 0.000 0.898 400 Q HN 0.250 nan 8.270 nan 0.000 0.426 401 D N -0.118 120.309 120.400 0.045 0.000 2.108 401 D HA -0.167 4.474 4.640 0.002 0.000 0.190 401 D C 1.909 178.221 176.300 0.020 0.000 0.995 401 D CA 1.155 55.166 54.000 0.018 0.000 0.834 401 D CB -0.437 40.358 40.800 -0.008 0.000 0.967 401 D HN 0.006 nan 8.370 nan 0.000 0.446 402 V N 0.709 120.632 119.914 0.015 0.000 2.380 402 V HA -0.243 3.878 4.120 0.002 0.000 0.251 402 V C 2.379 178.500 176.094 0.045 0.000 1.063 402 V CA 1.861 64.172 62.300 0.018 0.000 1.055 402 V CB -0.357 31.468 31.823 0.003 0.000 0.657 402 V HN 0.263 nan 8.190 nan 0.000 0.455 403 E N -0.541 119.704 120.200 0.074 0.000 2.106 403 E HA -0.176 4.175 4.350 0.002 0.000 0.192 403 E C 2.270 178.890 176.600 0.034 0.000 0.984 403 E CA 1.146 57.581 56.400 0.060 0.000 0.806 403 E CB -0.148 29.595 29.700 0.072 0.000 0.750 403 E HN 0.607 nan 8.360 nan 0.000 0.458 404 A N 1.552 124.393 122.820 0.035 0.000 1.873 404 A HA -0.217 4.104 4.320 0.002 0.000 0.215 404 A C 2.072 179.668 177.584 0.019 0.000 1.186 404 A CA 1.605 53.660 52.037 0.029 0.000 0.616 404 A CB -0.549 18.469 19.000 0.030 0.000 0.823 404 A HN 0.423 nan 8.150 nan 0.000 0.442 405 Q N -0.760 119.049 119.800 0.014 0.000 2.482 405 Q HA 0.258 4.599 4.340 0.002 0.000 0.209 405 Q C 1.688 177.684 176.000 -0.007 0.000 0.961 405 Q CA 0.831 56.637 55.803 0.006 0.000 0.945 405 Q CB -0.261 28.479 28.738 0.003 0.000 1.012 405 Q HN 0.506 nan 8.270 nan 0.000 0.515 406 A N 1.706 124.520 122.820 -0.010 0.000 1.874 406 A HA 0.124 4.445 4.320 0.002 0.000 0.214 406 A C 2.419 179.957 177.584 -0.077 0.000 1.189 406 A CA 1.264 53.282 52.037 -0.031 0.000 0.615 406 A CB -0.748 18.240 19.000 -0.019 0.000 0.830 406 A HN 0.490 nan 8.150 nan 0.000 0.443 407 A N -0.599 122.175 122.820 -0.076 0.000 1.865 407 A HA -0.150 4.170 4.320 0.002 0.000 0.217 407 A C 2.319 179.812 177.584 -0.152 0.000 1.191 407 A CA 2.553 54.491 52.037 -0.164 0.000 0.623 407 A CB -1.537 17.444 19.000 -0.032 0.000 0.826 407 A HN 0.418 nan 8.150 nan 0.000 0.444 408 T N 0.386 114.940 114.554 -0.000 0.000 2.635 408 T HA -0.164 4.187 4.350 0.002 0.000 0.267 408 T C 2.222 176.922 174.700 0.000 0.000 1.040 408 T CA 2.255 64.383 62.100 0.047 0.000 1.156 408 T CB -0.692 68.201 68.868 0.042 0.000 0.863 408 T HN 0.679 nan 8.240 nan 0.000 0.430 409 A N 2.507 125.310 122.820 -0.028 0.000 1.873 409 A HA -0.237 4.084 4.320 0.002 0.000 0.218 409 A C 2.265 179.818 177.584 -0.052 0.000 1.193 409 A CA 1.951 53.971 52.037 -0.029 0.000 0.629 409 A CB -0.824 18.159 19.000 -0.029 0.000 0.826 409 A HN 0.451 nan 8.150 nan 0.000 0.447 410 N N -0.521 118.103 118.700 -0.127 0.000 2.069 410 N HA -0.170 4.571 4.740 0.002 0.000 0.191 410 N C 1.560 177.006 175.510 -0.106 0.000 1.031 410 N CA 1.934 54.890 53.050 -0.156 0.000 0.852 410 N CB -0.741 37.590 38.487 -0.259 0.000 1.018 410 N HN 0.813 nan 8.380 nan 0.000 0.423 411 H N -0.404 118.669 119.070 0.005 0.000 2.357 411 H HA 0.031 4.588 4.556 0.002 0.000 0.301 411 H C 1.838 177.168 175.328 0.004 0.000 1.082 411 H CA 1.445 57.495 56.048 0.005 0.000 1.342 411 H CB -0.032 29.733 29.762 0.005 0.000 1.389 411 H HN 0.132 nan 8.280 nan 0.000 0.511 412 T N 0.893 115.513 114.554 0.109 0.000 2.833 412 T HA -0.074 4.277 4.350 0.002 0.000 0.269 412 T C 1.268 175.992 174.700 0.041 0.000 1.054 412 T CA 0.379 62.516 62.100 0.062 0.000 1.135 412 T CB -0.189 68.703 68.868 0.040 0.000 0.869 412 T HN -0.018 nan 8.240 nan 0.000 0.466 419 S N 0.271 115.975 115.700 0.008 0.000 2.370 419 S HA -0.139 4.332 4.470 0.002 0.000 0.226 419 S C 1.831 176.434 174.600 0.006 0.000 1.033 419 S CA 1.748 59.953 58.200 0.007 0.000 1.011 419 S CB -0.341 62.864 63.200 0.008 0.000 0.852 419 S HN 0.549 nan 8.310 nan 0.000 0.457 420 L N 2.158 123.385 121.223 0.007 0.000 2.079 420 L HA -0.134 4.207 4.340 0.002 0.000 0.210 420 L C 1.554 178.427 176.870 0.005 0.000 1.081 420 L CA 1.870 56.714 54.840 0.006 0.000 0.752 420 L CB -0.747 41.316 42.059 0.006 0.000 0.896 420 L HN 0.174 nan 8.230 nan 0.000 0.433 421 D N -0.843 119.560 120.400 0.005 0.000 2.162 421 D HA -0.025 4.616 4.640 0.002 0.000 0.205 421 D C 2.157 178.459 176.300 0.004 0.000 0.964 421 D CA 1.205 55.208 54.000 0.005 0.000 0.847 421 D CB -0.048 40.755 40.800 0.005 0.000 0.988 421 D HN 0.407 nan 8.370 nan 0.000 0.480 422 A N 1.178 124.000 122.820 0.004 0.000 1.849 422 A HA -0.191 4.130 4.320 0.002 0.000 0.217 422 A C 1.382 178.968 177.584 0.003 0.000 1.202 422 A CA 1.384 53.423 52.037 0.003 0.000 0.629 422 A CB -0.571 18.431 19.000 0.003 0.000 0.834 422 A HN 0.156 nan 8.150 nan 0.000 0.447 423 E N -0.505 119.697 120.200 0.003 0.000 1.893 423 E HA 0.430 4.781 4.350 0.002 0.000 0.269 423 E C 0.078 176.680 176.600 0.003 0.000 1.129 423 E CA 0.422 56.824 56.400 0.003 0.000 0.904 423 E CB 0.240 29.942 29.700 0.003 0.000 1.077 423 E HN 0.450 nan 8.360 nan 0.000 0.407 424 K N 2.273 122.675 120.400 0.003 0.000 1.531 424 K HA -0.029 4.292 4.320 0.002 0.000 0.116 424 K C 1.339 177.941 176.600 0.003 0.000 2.527 424 K CA 0.659 56.948 56.287 0.003 0.000 1.110 424 K CB -1.329 31.173 32.500 0.003 0.000 2.807 424 K HN 0.249 nan 8.250 nan 0.000 0.340 425 A N 1.278 124.100 122.820 0.003 0.000 1.872 425 A HA -0.119 4.201 4.320 0.002 0.000 0.214 425 A C 1.859 179.445 177.584 0.003 0.000 1.187 425 A CA 1.895 53.933 52.037 0.003 0.000 0.614 425 A CB -0.493 18.508 19.000 0.003 0.000 0.826 425 A HN 0.410 nan 8.150 nan 0.000 0.442 426 Q N -0.177 119.625 119.800 0.003 0.000 2.135 426 Q HA -0.066 4.275 4.340 0.002 0.000 0.204 426 Q C 2.043 178.044 176.000 0.003 0.000 0.981 426 Q CA 1.714 57.518 55.803 0.003 0.000 0.856 426 Q CB -0.704 28.036 28.738 0.002 0.000 0.902 426 Q HN 0.673 nan 8.270 nan 0.000 0.425 427 G N 0.062 108.864 108.800 0.003 0.000 2.587 427 G HA2 -0.313 3.648 3.960 0.002 0.000 0.217 427 G HA3 -0.313 3.648 3.960 0.002 0.000 0.217 427 G C 1.229 176.131 174.900 0.003 0.000 1.240 427 G CA 0.844 45.945 45.100 0.003 0.000 0.794 427 G HN 0.257 nan 8.290 nan 0.000 0.580 428 Q N 0.246 120.048 119.800 0.003 0.000 2.226 428 Q HA -0.059 4.281 4.340 0.002 0.000 0.204 428 Q C 2.389 178.391 176.000 0.003 0.000 0.975 428 Q CA 1.375 57.180 55.803 0.003 0.000 0.866 428 Q CB -0.213 28.527 28.738 0.003 0.000 0.915 428 Q HN 0.721 nan 8.270 nan 0.000 0.440 429 K N 1.205 121.607 120.400 0.003 0.000 2.103 429 K HA -0.163 4.157 4.320 0.002 0.000 0.204 429 K C 2.007 178.610 176.600 0.004 0.000 1.052 429 K CA 1.325 57.614 56.287 0.003 0.000 0.945 429 K CB 0.072 32.574 32.500 0.003 0.000 0.722 429 K HN -0.082 nan 8.250 nan 0.000 0.443 430 K N 0.545 120.947 120.400 0.003 0.000 2.103 430 K HA -0.043 4.278 4.320 0.002 0.000 0.204 430 K C 1.744 178.346 176.600 0.004 0.000 1.052 430 K CA 1.136 57.425 56.287 0.003 0.000 0.945 430 K CB -0.042 32.459 32.500 0.003 0.000 0.722 430 K HN 0.024 nan 8.250 nan 0.000 0.443 431 V N 2.600 122.516 119.914 0.003 0.000 2.307 431 V HA -0.242 3.879 4.120 0.002 0.000 0.245 431 V C 2.349 178.445 176.094 0.004 0.000 1.045 431 V CA 2.258 64.560 62.300 0.003 0.000 1.024 431 V CB -0.593 31.232 31.823 0.003 0.000 0.651 431 V HN 0.617 nan 8.190 nan 0.000 0.449 432 E N 0.009 120.212 120.200 0.005 0.000 2.152 432 E HA -0.258 4.092 4.350 0.002 0.000 0.192 432 E C 1.937 178.541 176.600 0.007 0.000 0.983 432 E CA 1.406 57.810 56.400 0.006 0.000 0.818 432 E CB -0.321 29.383 29.700 0.006 0.000 0.758 432 E HN 0.681 nan 8.360 nan 0.000 0.467 433 E N 1.160 121.364 120.200 0.007 0.000 2.023 433 E HA -0.169 4.182 4.350 0.002 0.000 0.196 433 E C 2.247 178.851 176.600 0.008 0.000 1.003 433 E CA 1.589 57.993 56.400 0.007 0.000 0.809 433 E CB -0.116 29.587 29.700 0.006 0.000 0.755 433 E HN 0.277 nan 8.360 nan 0.000 0.449 434 L N 0.569 121.796 121.223 0.006 0.000 2.042 434 L HA -0.220 4.121 4.340 0.002 0.000 0.210 434 L C 2.483 179.357 176.870 0.007 0.000 1.076 434 L CA 1.242 56.086 54.840 0.006 0.000 0.749 434 L CB -0.312 41.749 42.059 0.004 0.000 0.893 434 L HN 0.197 nan 8.230 nan 0.000 0.432 435 E N -0.310 119.894 120.200 0.007 0.000 2.268 435 E HA -0.154 4.197 4.350 0.002 0.000 0.195 435 E C 2.094 178.702 176.600 0.013 0.000 0.995 435 E CA 0.771 57.176 56.400 0.007 0.000 0.836 435 E CB -0.029 29.675 29.700 0.006 0.000 0.763 435 E HN 0.527 nan 8.360 nan 0.000 0.491 436 G N 0.551 109.360 108.800 0.015 0.000 2.394 436 G HA2 -0.236 3.725 3.960 0.002 0.000 0.215 436 G HA3 -0.236 3.725 3.960 0.002 0.000 0.215 436 G C 1.257 176.172 174.900 0.026 0.000 1.165 436 G CA 0.327 45.440 45.100 0.022 0.000 0.784 436 G HN 0.212 nan 8.290 nan 0.000 0.535 437 E N 0.009 120.221 120.200 0.019 0.000 2.118 437 E HA -0.082 4.269 4.350 0.002 0.000 0.195 437 E C 2.446 179.058 176.600 0.020 0.000 0.992 437 E CA 0.491 56.902 56.400 0.019 0.000 0.804 437 E CB -0.130 29.578 29.700 0.012 0.000 0.741 437 E HN 0.480 nan 8.360 nan 0.000 0.458 438 I N 0.949 121.527 120.570 0.013 0.000 2.142 438 I HA -0.299 3.872 4.170 0.002 0.000 0.240 438 I C 2.978 179.099 176.117 0.005 0.000 1.078 438 I CA 1.691 62.994 61.300 0.005 0.000 1.343 438 I CB -0.718 37.281 38.000 -0.002 0.000 1.046 438 I HN 0.260 nan 8.210 nan 0.000 0.405 439 T N -2.057 112.508 114.554 0.019 0.000 2.720 439 T HA -0.242 4.109 4.350 0.002 0.000 0.268 439 T C 1.933 176.701 174.700 0.113 0.000 1.037 439 T CA 2.288 64.408 62.100 0.034 0.000 1.144 439 T CB -0.762 68.154 68.868 0.081 0.000 0.864 439 T HN 0.227 nan 8.240 nan 0.000 0.444 440 T N 1.329 115.949 114.554 0.110 0.000 2.720 440 T HA 0.076 4.427 4.350 0.002 0.000 0.268 440 T C 1.846 176.601 174.700 0.091 0.000 1.037 440 T CA 1.462 63.633 62.100 0.118 0.000 1.144 440 T CB -0.487 68.418 68.868 0.063 0.000 0.864 440 T HN 0.388 nan 8.240 nan 0.000 0.444 441 L N 0.827 122.077 121.223 0.046 0.000 2.056 441 L HA -0.067 4.274 4.340 0.002 0.000 0.207 441 L C 2.731 179.608 176.870 0.011 0.000 1.078 441 L CA 0.981 55.837 54.840 0.027 0.000 0.749 441 L CB -0.622 41.444 42.059 0.011 0.000 0.901 441 L HN 0.264 nan 8.230 nan 0.000 0.433 442 N N -0.032 118.653 118.700 -0.025 0.000 2.091 442 N HA -0.245 4.496 4.740 0.002 0.000 0.193 442 N C 1.784 177.228 175.510 -0.110 0.000 1.021 442 N CA 1.805 54.798 53.050 -0.094 0.000 0.862 442 N CB -0.176 38.208 38.487 -0.171 0.000 1.018 442 N HN 0.498 nan 8.380 nan 0.000 0.429 443 H N 0.358 119.428 119.070 0.000 0.000 2.428 443 H HA 0.080 4.637 4.556 0.002 0.000 0.296 443 H C 2.050 177.378 175.328 0.000 0.000 1.062 443 H CA 0.978 57.027 56.048 0.000 0.000 1.350 443 H CB 0.332 30.094 29.762 0.000 0.000 1.403 443 H HN 0.162 nan 8.280 nan 0.000 0.533 444 K N 0.508 120.977 120.400 0.115 0.000 2.002 444 K HA -0.153 4.168 4.320 0.002 0.000 0.209 444 K C 2.182 178.806 176.600 0.040 0.000 1.048 444 K CA 1.405 57.730 56.287 0.063 0.000 0.930 444 K CB -0.310 32.215 32.500 0.042 0.000 0.714 444 K HN 0.210 nan 8.250 nan 0.000 0.438 445 L N 1.462 122.699 121.223 0.024 0.000 2.042 445 L HA -0.264 4.077 4.340 0.002 0.000 0.210 445 L C 2.756 179.632 176.870 0.010 0.000 1.076 445 L CA 1.527 56.373 54.840 0.010 0.000 0.749 445 L CB -0.306 41.751 42.059 -0.003 0.000 0.893 445 L HN 0.257 nan 8.230 nan 0.000 0.432 446 Q N -0.383 119.423 119.800 0.010 0.000 2.077 446 Q HA -0.291 4.050 4.340 0.002 0.000 0.206 446 Q C 1.658 177.676 176.000 0.030 0.000 0.989 446 Q CA 2.422 58.234 55.803 0.015 0.000 0.853 446 Q CB -0.095 28.654 28.738 0.019 0.000 0.907 446 Q HN 0.601 nan 8.270 nan 0.000 0.418 447 D N -0.492 119.934 120.400 0.043 0.000 2.183 447 D HA -0.044 4.597 4.640 0.002 0.000 0.203 447 D C 1.566 177.880 176.300 0.023 0.000 0.969 447 D CA 1.131 55.154 54.000 0.037 0.000 0.842 447 D CB -0.124 40.701 40.800 0.042 0.000 0.957 447 D HN 0.397 nan 8.370 nan 0.000 0.484 448 A N 0.033 122.865 122.820 0.020 0.000 1.872 448 A HA -0.089 4.232 4.320 0.002 0.000 0.214 448 A C 2.372 179.962 177.584 0.010 0.000 1.187 448 A CA 1.436 53.481 52.037 0.013 0.000 0.614 448 A CB -0.602 18.405 19.000 0.012 0.000 0.826 448 A HN 0.137 nan 8.150 nan 0.000 0.442 449 S N -0.585 115.121 115.700 0.010 0.000 2.402 449 S HA 0.005 4.476 4.470 0.002 0.000 0.229 449 S C 2.127 176.731 174.600 0.007 0.000 1.021 449 S CA 1.117 59.321 58.200 0.006 0.000 0.974 449 S CB -0.316 62.886 63.200 0.004 0.000 0.800 449 S HN 0.742 nan 8.310 nan 0.000 0.484 450 A N 0.596 123.422 122.820 0.011 0.000 2.014 450 A HA -0.043 4.278 4.320 0.002 0.000 0.218 450 A C 1.920 179.509 177.584 0.009 0.000 1.163 450 A CA 1.444 53.487 52.037 0.011 0.000 0.652 450 A CB -0.403 18.606 19.000 0.016 0.000 0.808 450 A HN 0.621 nan 8.150 nan 0.000 0.449 451 E N 0.088 120.293 120.200 0.009 0.000 2.046 451 E HA -0.122 4.229 4.350 0.002 0.000 0.190 451 E C 2.057 178.660 176.600 0.006 0.000 0.982 451 E CA 1.513 57.917 56.400 0.007 0.000 0.800 451 E CB -0.187 29.517 29.700 0.007 0.000 0.756 451 E HN 0.488 nan 8.360 nan 0.000 0.449 452 V N -0.571 119.346 119.914 0.005 0.000 2.332 452 V HA -0.264 3.857 4.120 0.002 0.000 0.248 452 V C 1.850 177.946 176.094 0.003 0.000 1.055 452 V CA 2.183 64.486 62.300 0.004 0.000 1.038 452 V CB -0.770 31.055 31.823 0.003 0.000 0.651 452 V HN 0.203 nan 8.190 nan 0.000 0.450 453 E N 0.156 120.359 120.200 0.004 0.000 2.110 453 E HA -0.214 4.137 4.350 0.002 0.000 0.193 453 E C 2.450 179.052 176.600 0.003 0.000 0.988 453 E CA 1.569 57.971 56.400 0.003 0.000 0.804 453 E CB -0.178 29.524 29.700 0.004 0.000 0.745 453 E HN 0.603 nan 8.360 nan 0.000 0.458 454 R N 0.272 120.774 120.500 0.004 0.000 2.066 454 R HA -0.076 4.265 4.340 0.002 0.000 0.232 454 R C 2.424 178.726 176.300 0.003 0.000 1.131 454 R CA 1.046 57.148 56.100 0.004 0.000 0.955 454 R CB -0.134 30.168 30.300 0.004 0.000 0.851 454 R HN 0.160 nan 8.270 nan 0.000 0.432 455 L N -0.264 120.961 121.223 0.003 0.000 2.109 455 L HA -0.093 4.248 4.340 0.002 0.000 0.207 455 L C 2.479 179.351 176.870 0.002 0.000 1.086 455 L CA 1.181 56.023 54.840 0.003 0.000 0.760 455 L CB -0.377 41.684 42.059 0.003 0.000 0.910 455 L HN 0.170 nan 8.230 nan 0.000 0.437 456 R N -0.363 120.139 120.500 0.002 0.000 2.115 456 R HA -0.011 4.330 4.340 0.002 0.000 0.230 456 R C 1.133 177.434 176.300 0.002 0.000 1.111 456 R CA 0.452 56.553 56.100 0.002 0.000 0.976 456 R CB 0.050 30.351 30.300 0.002 0.000 0.870 456 R HN 0.349 nan 8.270 nan 0.000 0.445 457 R N 0.000 120.501 120.500 0.002 0.000 2.786 457 R HA 0.000 4.341 4.340 0.002 0.000 0.208 457 R CA 0.000 56.101 56.100 0.002 0.000 0.921 457 R CB 0.000 30.301 30.300 0.002 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535