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 3k27_1_A DATA FIRST_RESID 80 DATA SEQUENCE YSFKCVNSLK EDHNQPLFGV QFNWHSKEGD PLVFATVGSN RVTLYECHSQ DATA SEQUENCE GEIRLLQSYV DADADENFYT CAWTYDSNTS HPLLAVAGSR GIIRIINPIT DATA SEQUENCE MQCIKHYVGH GNAINELKFH PRDPNLLLSV SKDHALRLWN IQTDTLVAIF DATA SEQUENCE GGVEGHRDEV LSADYDLLGE KIMSCGMDHS LKLWRINSKR MMNAIKESYD DATA SEQUENCE YNPNKTNRPF ISQKIHFPDF STRDIHRNYV DCVRWLGDLI LSKSCENAIV DATA SEQUENCE CWKPGKMEDD IDKIKPSESN VTILGRFDYS QCDIWYMRFS MDFWQKMLAL DATA SEQUENCE GNQVGKLYVW DLEVEDPHKA KCTTLTHHKC GAAIRQTSFS RDSSILIAVC DATA SEQUENCE DDASIWRWDR 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 80 Y HA 0.000 nan 4.550 nan 0.000 0.201 80 Y C 0.000 175.885 175.900 -0.026 0.000 1.272 80 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 80 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 81 S N 3.236 118.897 115.700 -0.064 0.000 2.536 81 S HA 0.951 5.426 4.470 0.008 0.000 0.298 81 S C -1.479 172.980 174.600 -0.235 0.000 1.083 81 S CA -0.351 57.836 58.200 -0.022 0.000 0.995 81 S CB 1.334 64.529 63.200 -0.008 0.000 1.058 81 S HN 0.367 nan 8.310 nan 0.000 0.488 82 F N 1.275 121.334 119.950 0.181 0.000 2.613 82 F HA 0.623 5.154 4.527 0.008 0.000 0.310 82 F C -0.253 175.778 175.800 0.385 0.000 1.085 82 F CA -0.730 57.441 58.000 0.283 0.000 0.945 82 F CB 2.421 41.608 39.000 0.312 0.000 1.298 82 F HN 0.796 nan 8.300 nan 0.000 0.455 83 K N 0.274 121.017 120.400 0.571 0.000 2.435 83 K HA 0.702 5.027 4.320 0.008 0.000 0.251 83 K C -1.580 175.101 176.600 0.134 0.000 0.954 83 K CA -0.859 55.680 56.287 0.419 0.000 0.820 83 K CB 1.946 34.572 32.500 0.210 0.000 1.292 83 K HN 0.654 nan 8.250 nan 0.000 0.436 84 C N 3.009 122.063 119.300 -0.409 0.000 2.482 84 C HA 0.318 4.783 4.460 0.008 0.000 0.378 84 C C 1.321 176.090 174.990 -0.368 0.000 1.284 84 C CA -0.165 58.256 59.018 -0.995 0.000 1.826 84 C CB -0.664 26.194 27.740 -1.469 0.000 2.473 84 C HN 0.703 nan 8.230 nan 0.000 0.562 85 V N 3.058 122.811 119.914 -0.269 0.000 3.635 85 V HA 0.446 4.571 4.120 0.008 0.000 0.266 85 V C 0.360 176.376 176.094 -0.130 0.000 1.316 85 V CA 0.508 62.739 62.300 -0.115 0.000 1.060 85 V CB -0.698 31.110 31.823 -0.025 0.000 0.820 85 V HN 0.837 nan 8.190 nan 0.000 0.447 86 N N -0.144 118.430 118.700 -0.211 0.000 3.322 86 N HA 0.549 5.294 4.740 0.008 0.000 0.233 86 N C -1.268 174.011 175.510 -0.385 0.000 1.399 86 N CA 0.575 53.486 53.050 -0.232 0.000 0.894 86 N CB 2.169 40.570 38.487 -0.142 0.000 1.440 86 N HN 0.582 nan 8.380 nan 0.000 0.503 87 S N -0.227 115.171 115.700 -0.503 0.000 2.625 87 S HA 0.901 5.376 4.470 0.008 0.000 0.271 87 S C -1.390 172.860 174.600 -0.584 0.000 1.161 87 S CA -0.696 57.021 58.200 -0.806 0.000 0.820 87 S CB 1.571 63.767 63.200 -1.673 0.000 1.137 87 S HN 0.884 nan 8.310 nan 0.000 0.470 88 L N -1.720 119.154 121.223 -0.580 0.000 2.765 88 L HA 0.877 5.222 4.340 0.008 0.000 0.263 88 L C -1.336 175.340 176.870 -0.323 0.000 1.068 88 L CA -0.892 53.730 54.840 -0.363 0.000 0.903 88 L CB 1.584 43.503 42.059 -0.234 0.000 1.512 88 L HN 0.993 nan 8.230 nan 0.000 0.404 89 K N 0.146 120.424 120.400 -0.204 0.000 2.427 89 K HA 0.521 4.846 4.320 0.008 0.000 0.252 89 K C -1.133 175.385 176.600 -0.136 0.000 0.931 89 K CA -0.474 55.714 56.287 -0.165 0.000 0.793 89 K CB 1.985 34.401 32.500 -0.140 0.000 1.211 89 K HN 0.812 nan 8.250 nan 0.000 0.426 90 E N 1.623 121.717 120.200 -0.177 0.000 2.349 90 E HA -0.018 4.337 4.350 0.008 0.000 0.262 90 E C 0.044 176.442 176.600 -0.336 0.000 1.088 90 E CA -0.119 56.150 56.400 -0.219 0.000 0.899 90 E CB 0.939 30.477 29.700 -0.270 0.000 1.044 90 E HN 0.704 nan 8.360 nan 0.000 0.420 91 D N -0.240 120.034 120.400 -0.210 0.000 2.312 91 D HA -0.172 4.472 4.640 0.008 0.000 0.211 91 D C 1.385 177.624 176.300 -0.101 0.000 0.964 91 D CA 1.079 55.008 54.000 -0.118 0.000 0.877 91 D CB -0.201 40.579 40.800 -0.033 0.000 0.924 91 D HN 0.602 nan 8.370 nan 0.000 0.515 92 H N -0.857 118.216 119.070 0.006 0.000 2.529 92 H HA 0.180 4.741 4.556 0.008 0.000 0.277 92 H C 0.278 175.604 175.328 -0.005 0.000 0.999 92 H CA 0.643 56.691 56.048 0.001 0.000 1.256 92 H CB -1.002 28.764 29.762 0.005 0.000 1.402 92 H HN 0.059 nan 8.280 nan 0.000 0.566 93 N N 0.129 118.745 118.700 -0.139 0.000 2.708 93 N HA -0.216 4.529 4.740 0.008 0.000 0.251 93 N C -0.816 174.759 175.510 0.107 0.000 1.123 93 N CA 0.884 53.921 53.050 -0.023 0.000 0.739 93 N CB -0.549 37.934 38.487 -0.006 0.000 1.113 93 N HN 0.503 nan 8.380 nan 0.000 0.561 94 Q N -0.607 119.410 119.800 0.362 0.000 2.241 94 Q HA 0.491 4.836 4.340 0.008 0.000 0.262 94 Q C -2.427 173.611 176.000 0.063 0.000 1.014 94 Q CA -1.897 54.010 55.803 0.173 0.000 0.885 94 Q CB 0.538 29.336 28.738 0.100 0.000 1.311 94 Q HN -0.045 nan 8.270 nan 0.000 0.461 95 P HA 0.043 nan 4.420 nan 0.000 0.265 95 P C -0.604 176.424 177.300 -0.454 0.000 1.193 95 P CA 0.303 63.143 63.100 -0.434 0.000 0.765 95 P CB 0.356 31.485 31.700 -0.951 0.000 0.823 96 L N 4.086 125.176 121.223 -0.222 0.000 2.261 96 L HA 0.236 4.581 4.340 0.008 0.000 0.289 96 L C 0.826 177.631 176.870 -0.109 0.000 1.059 96 L CA -0.200 54.593 54.840 -0.079 0.000 0.816 96 L CB 0.025 42.133 42.059 0.080 0.000 1.191 96 L HN 0.412 nan 8.230 nan 0.000 0.431 97 F N 1.296 121.361 119.950 0.191 0.000 2.664 97 F HA 0.245 4.777 4.527 0.007 0.000 0.296 97 F C 1.439 177.376 175.800 0.228 0.000 1.125 97 F CA -0.317 57.820 58.000 0.230 0.000 1.444 97 F CB 0.376 39.536 39.000 0.267 0.000 1.114 97 F HN 0.422 nan 8.300 nan 0.000 0.576 98 G N -0.383 108.623 108.800 0.344 0.000 2.682 98 G HA2 0.539 4.504 3.960 0.008 0.000 0.300 98 G HA3 0.539 4.504 3.960 0.008 0.000 0.300 98 G C -2.096 172.919 174.900 0.192 0.000 1.391 98 G CA -0.674 44.577 45.100 0.253 0.000 0.990 98 G HN -0.133 nan 8.290 nan 0.000 0.501 99 V N 1.421 121.424 119.914 0.148 0.000 2.808 99 V HA 0.780 4.905 4.120 0.008 0.000 0.308 99 V C -1.648 174.533 176.094 0.146 0.000 1.099 99 V CA -0.716 61.671 62.300 0.145 0.000 0.920 99 V CB 2.084 33.937 31.823 0.050 0.000 1.014 99 V HN 0.730 nan 8.190 nan 0.000 0.425 100 Q N 5.373 125.313 119.800 0.234 0.000 2.263 100 Q HA 0.426 4.771 4.340 0.008 0.000 0.266 100 Q C -1.201 175.033 176.000 0.389 0.000 1.002 100 Q CA -0.291 55.686 55.803 0.291 0.000 0.790 100 Q CB 2.436 31.409 28.738 0.392 0.000 1.272 100 Q HN 0.728 nan 8.270 nan 0.000 0.435 101 F N 1.770 121.827 119.950 0.180 0.000 2.496 101 F HA 0.044 4.575 4.527 0.007 0.000 0.344 101 F C 1.368 176.939 175.800 -0.383 0.000 1.155 101 F CA 0.131 58.194 58.000 0.104 0.000 1.302 101 F CB 0.510 39.650 39.000 0.233 0.000 1.159 101 F HN 0.403 nan 8.300 nan 0.000 0.595 102 N N 2.565 120.929 118.700 -0.561 0.000 2.415 102 N HA -0.010 4.735 4.740 0.008 0.000 0.250 102 N C -0.064 175.286 175.510 -0.267 0.000 1.127 102 N CA -0.221 52.091 53.050 -1.230 0.000 0.945 102 N CB 0.058 37.514 38.487 -1.718 0.000 1.196 102 N HN 0.433 nan 8.380 nan 0.000 0.499 103 W N 1.775 122.838 121.300 -0.395 0.000 3.180 103 W HA 0.110 4.773 4.660 0.006 0.000 0.254 103 W C 0.396 176.633 176.519 -0.469 0.000 1.318 103 W CA -0.037 57.092 57.345 -0.361 0.000 1.608 103 W CB -0.631 28.662 29.460 -0.279 0.000 1.124 103 W HN 0.739 nan 8.180 nan 0.000 0.694 104 H N -1.967 117.158 119.070 0.091 0.000 2.507 104 H HA 0.209 4.774 4.556 0.014 0.000 0.294 104 H C 1.047 176.350 175.328 -0.043 0.000 1.064 104 H CA -0.199 55.864 56.048 0.025 0.000 1.138 104 H CB 0.162 30.000 29.762 0.126 0.000 1.515 104 H HN -0.298 nan 8.280 nan 0.000 0.547 105 S N 1.950 117.641 115.700 -0.015 0.000 2.558 105 S HA -0.016 4.459 4.470 0.008 0.000 0.291 105 S C 0.540 175.130 174.600 -0.016 0.000 1.306 105 S CA -0.093 58.090 58.200 -0.028 0.000 1.056 105 S CB 0.374 63.552 63.200 -0.038 0.000 0.836 105 S HN 0.304 nan 8.310 nan 0.000 0.504 106 K N 2.658 123.057 120.400 -0.001 0.000 2.185 106 K HA 0.115 4.439 4.320 0.008 0.000 0.271 106 K C 0.455 177.045 176.600 -0.017 0.000 1.013 106 K CA -0.295 55.989 56.287 -0.006 0.000 0.943 106 K CB 0.622 33.132 32.500 0.017 0.000 0.998 106 K HN 0.715 nan 8.250 nan 0.000 0.468 107 E N 0.190 120.374 120.200 -0.026 0.000 2.502 107 E HA -0.046 4.309 4.350 0.008 0.000 0.261 107 E C 0.724 177.317 176.600 -0.013 0.000 0.974 107 E CA 1.073 57.456 56.400 -0.028 0.000 0.936 107 E CB 0.128 29.810 29.700 -0.030 0.000 0.926 107 E HN 0.758 nan 8.360 nan 0.000 0.459 108 G N 4.005 112.798 108.800 -0.012 0.000 2.284 108 G HA2 -0.246 3.719 3.960 0.008 0.000 0.247 108 G HA3 -0.246 3.719 3.960 0.008 0.000 0.247 108 G C -0.056 174.849 174.900 0.009 0.000 1.012 108 G CA 0.295 45.395 45.100 -0.000 0.000 0.618 108 G HN 0.659 nan 8.290 nan 0.000 0.521 109 D N 2.285 122.690 120.400 0.007 0.000 2.329 109 D HA 0.537 5.182 4.640 0.008 0.000 0.246 109 D C -1.660 174.645 176.300 0.008 0.000 1.111 109 D CA -0.945 53.066 54.000 0.017 0.000 0.941 109 D CB 0.813 41.625 40.800 0.020 0.000 1.169 109 D HN 0.201 nan 8.370 nan 0.000 0.441 110 P HA 0.172 nan 4.420 nan 0.000 0.272 110 P C -0.300 177.000 177.300 -0.001 0.000 1.240 110 P CA -0.423 62.651 63.100 -0.044 0.000 0.791 110 P CB 0.552 32.163 31.700 -0.148 0.000 0.978 111 L N 0.534 121.774 121.223 0.029 0.000 2.380 111 L HA 0.351 4.696 4.340 0.008 0.000 0.273 111 L C 0.038 177.066 176.870 0.264 0.000 1.138 111 L CA -0.398 54.548 54.840 0.177 0.000 0.832 111 L CB 0.442 42.643 42.059 0.236 0.000 1.124 111 L HN 0.064 nan 8.230 nan 0.000 0.454 112 V N 3.543 123.623 119.914 0.277 0.000 2.789 112 V HA 0.547 4.672 4.120 0.008 0.000 0.311 112 V C -0.532 175.645 176.094 0.138 0.000 1.073 112 V CA -0.536 61.839 62.300 0.125 0.000 0.921 112 V CB 1.958 33.793 31.823 0.021 0.000 1.009 112 V HN 0.589 nan 8.190 nan 0.000 0.426 113 F N 2.000 121.921 119.950 -0.048 0.000 2.603 113 F HA 1.002 5.534 4.527 0.008 0.000 0.317 113 F C -0.151 175.786 175.800 0.228 0.000 1.066 113 F CA -1.238 56.685 58.000 -0.129 0.000 0.941 113 F CB 1.681 40.183 39.000 -0.830 0.000 1.291 113 F HN 0.582 nan 8.300 nan 0.000 0.472 114 A N 1.134 124.267 122.820 0.522 0.000 2.340 114 A HA 0.812 5.137 4.320 0.008 0.000 0.331 114 A C -0.438 177.368 177.584 0.370 0.000 1.140 114 A CA -0.269 51.976 52.037 0.346 0.000 0.801 114 A CB 0.976 20.076 19.000 0.166 0.000 1.234 114 A HN 1.102 nan 8.150 nan 0.000 0.469 115 T N -1.208 113.538 114.554 0.319 0.000 2.908 115 T HA 0.750 5.105 4.350 0.008 0.000 0.290 115 T C -0.422 174.408 174.700 0.217 0.000 1.034 115 T CA -0.351 61.932 62.100 0.305 0.000 1.010 115 T CB 1.103 70.201 68.868 0.383 0.000 1.068 115 T HN 1.649 nan 8.240 nan 0.000 0.481 116 V N -1.360 118.684 119.914 0.217 0.000 2.789 116 V HA 1.040 5.165 4.120 0.008 0.000 0.311 116 V C 0.116 176.358 176.094 0.246 0.000 1.073 116 V CA -0.363 62.071 62.300 0.223 0.000 0.921 116 V CB 1.060 33.022 31.823 0.232 0.000 1.009 116 V HN 1.618 nan 8.190 nan 0.000 0.426 117 G N 0.502 109.421 108.800 0.198 0.000 2.355 117 G HA2 0.604 4.569 3.960 0.008 0.000 0.296 117 G HA3 0.604 4.569 3.960 0.008 0.000 0.296 117 G C -0.500 174.287 174.900 -0.188 0.000 1.507 117 G CA 0.658 45.786 45.100 0.048 0.000 0.823 117 G HN 1.852 nan 8.290 nan 0.000 0.569 118 S N -0.653 114.887 115.700 -0.267 0.000 3.469 118 S HA -0.304 4.171 4.470 0.008 0.000 0.628 118 S C 1.137 175.646 174.600 -0.153 0.000 2.687 118 S CA 2.146 60.176 58.200 -0.283 0.000 3.829 118 S CB -0.899 61.939 63.200 -0.604 0.000 0.258 118 S HN 2.394 nan 8.310 nan 0.000 1.222 119 N N 2.121 120.722 118.700 -0.166 0.000 2.451 119 N HA 0.243 4.988 4.740 0.008 0.000 0.264 119 N C -0.065 175.496 175.510 0.086 0.000 1.167 119 N CA 0.070 53.000 53.050 -0.199 0.000 0.898 119 N CB -0.544 37.804 38.487 -0.232 0.000 1.176 119 N HN 0.860 nan 8.380 nan 0.000 0.507 120 R N -1.979 118.672 120.500 0.251 0.000 2.799 120 R HA 0.746 5.091 4.340 0.008 0.000 0.270 120 R C -1.669 174.801 176.300 0.284 0.000 1.010 120 R CA -0.933 55.346 56.100 0.298 0.000 0.916 120 R CB 1.199 31.566 30.300 0.111 0.000 1.228 120 R HN -0.154 nan 8.270 nan 0.000 0.469 121 V N 0.378 120.383 119.914 0.152 0.000 2.735 121 V HA 0.606 4.731 4.120 0.008 0.000 0.310 121 V C -0.637 175.476 176.094 0.032 0.000 1.061 121 V CA -0.727 61.598 62.300 0.042 0.000 0.913 121 V CB 2.009 33.765 31.823 -0.111 0.000 1.005 121 V HN 0.919 nan 8.190 nan 0.000 0.428 122 T N 4.853 119.422 114.554 0.024 0.000 2.893 122 T HA 0.690 5.045 4.350 0.008 0.000 0.293 122 T C -0.654 173.935 174.700 -0.185 0.000 1.027 122 T CA -0.486 61.552 62.100 -0.103 0.000 0.988 122 T CB 1.547 70.348 68.868 -0.112 0.000 1.043 122 T HN 0.427 nan 8.240 nan 0.000 0.461 123 L N 2.642 123.679 121.223 -0.310 0.000 2.331 123 L HA 0.660 5.005 4.340 0.008 0.000 0.275 123 L C -1.156 175.345 176.870 -0.614 0.000 1.022 123 L CA -1.018 53.654 54.840 -0.279 0.000 0.812 123 L CB 1.105 43.122 42.059 -0.069 0.000 1.257 123 L HN 0.670 nan 8.230 nan 0.000 0.435 124 Y N -0.051 119.961 120.300 -0.480 0.000 2.545 124 Y HA 0.425 4.981 4.550 0.009 0.000 0.348 124 Y C -0.310 175.341 175.900 -0.415 0.000 1.002 124 Y CA -0.800 56.993 58.100 -0.511 0.000 1.039 124 Y CB 2.209 40.127 38.460 -0.903 0.000 1.271 124 Y HN 0.474 nan 8.280 nan 0.000 0.467 125 E N 0.870 121.085 120.200 0.025 0.000 2.183 125 E HA 0.497 4.852 4.350 0.008 0.000 0.271 125 E C -1.515 175.164 176.600 0.132 0.000 0.919 125 E CA -0.665 55.779 56.400 0.073 0.000 0.781 125 E CB 1.057 30.845 29.700 0.147 0.000 1.140 125 E HN 0.673 nan 8.360 nan 0.000 0.402 126 C N 4.774 124.130 119.300 0.094 0.000 2.394 126 C HA 0.405 4.870 4.460 0.008 0.000 0.362 126 C C 0.044 174.914 174.990 -0.200 0.000 1.268 126 C CA -0.494 58.596 59.018 0.121 0.000 1.828 126 C CB -0.815 27.098 27.740 0.288 0.000 2.442 126 C HN 0.664 nan 8.230 nan 0.000 0.549 127 H N 0.579 119.727 119.070 0.131 0.000 2.824 127 H HA 0.447 5.007 4.556 0.008 0.000 0.345 127 H C 0.265 175.641 175.328 0.079 0.000 1.252 127 H CA -0.193 55.910 56.048 0.091 0.000 1.246 127 H CB 1.825 31.628 29.762 0.068 0.000 1.908 127 H HN 0.649 nan 8.280 nan 0.000 0.601 128 S N 0.087 115.908 115.700 0.202 0.000 2.587 128 S HA -0.037 4.438 4.470 0.008 0.000 0.260 128 S C 0.108 174.769 174.600 0.102 0.000 1.353 128 S CA -0.373 57.900 58.200 0.122 0.000 0.995 128 S CB 0.503 63.764 63.200 0.101 0.000 0.912 128 S HN 0.670 nan 8.310 nan 0.000 0.568 129 Q N -0.066 119.777 119.800 0.071 0.000 2.457 129 Q HA -0.126 4.219 4.340 0.008 0.000 0.283 129 Q C 1.019 177.048 176.000 0.049 0.000 1.234 129 Q CA 1.358 57.192 55.803 0.052 0.000 0.877 129 Q CB -2.211 26.551 28.738 0.040 0.000 1.250 129 Q HN 1.928 nan 8.270 nan 0.000 0.481 130 G N -0.817 108.020 108.800 0.061 0.000 2.189 130 G HA2 -0.426 3.538 3.960 0.008 0.000 0.267 130 G HA3 -0.426 3.538 3.960 0.008 0.000 0.267 130 G C 0.031 174.968 174.900 0.061 0.000 0.975 130 G CA 0.374 45.502 45.100 0.048 0.000 0.644 130 G HN 0.619 nan 8.290 nan 0.000 0.537 131 E N 0.152 120.409 120.200 0.094 0.000 2.415 131 E HA 0.351 4.705 4.350 0.008 0.000 0.263 131 E C 0.110 176.799 176.600 0.148 0.000 0.995 131 E CA -0.258 56.205 56.400 0.106 0.000 0.915 131 E CB 0.111 29.890 29.700 0.131 0.000 0.951 131 E HN 0.381 nan 8.360 nan 0.000 0.449 132 I N 5.581 126.220 120.570 0.115 0.000 2.405 132 I HA 0.251 4.426 4.170 0.008 0.000 0.280 132 I C 0.175 176.402 176.117 0.185 0.000 1.027 132 I CA -0.473 60.921 61.300 0.157 0.000 1.161 132 I CB 1.146 39.188 38.000 0.071 0.000 1.300 132 I HN 0.392 nan 8.210 nan 0.000 0.463 133 R N 5.807 126.445 120.500 0.230 0.000 2.221 133 R HA 0.384 4.729 4.340 0.008 0.000 0.327 133 R C -0.726 175.669 176.300 0.159 0.000 1.033 133 R CA -0.830 55.377 56.100 0.177 0.000 0.887 133 R CB 0.918 31.328 30.300 0.183 0.000 1.057 133 R HN 0.496 nan 8.270 nan 0.000 0.455 134 L N 5.626 126.916 121.223 0.112 0.000 2.410 134 L HA 0.071 4.416 4.340 0.008 0.000 0.273 134 L C -0.370 176.423 176.870 -0.129 0.000 1.144 134 L CA 0.214 55.017 54.840 -0.061 0.000 0.863 134 L CB 0.730 42.780 42.059 -0.016 0.000 1.140 134 L HN 0.709 nan 8.230 nan 0.000 0.463 135 L N 3.257 124.337 121.223 -0.239 0.000 2.737 135 L HA 0.441 4.786 4.340 0.008 0.000 0.182 135 L C 0.365 177.152 176.870 -0.139 0.000 1.361 135 L CA 0.678 55.434 54.840 -0.140 0.000 0.955 135 L CB -1.000 40.988 42.059 -0.119 0.000 1.267 135 L HN 0.826 nan 8.230 nan 0.000 0.572 136 Q N -1.281 118.425 119.800 -0.157 0.000 2.435 136 Q HA 0.451 4.796 4.340 0.008 0.000 0.282 136 Q C -1.653 174.281 176.000 -0.109 0.000 1.020 136 Q CA -0.353 55.386 55.803 -0.107 0.000 0.820 136 Q CB 2.218 30.922 28.738 -0.056 0.000 1.436 136 Q HN 0.248 nan 8.270 nan 0.000 0.395 137 S N 1.005 116.663 115.700 -0.070 0.000 2.638 137 S HA 0.479 4.954 4.470 0.008 0.000 0.298 137 S C -1.578 173.044 174.600 0.036 0.000 1.111 137 S CA -0.464 57.721 58.200 -0.026 0.000 1.027 137 S CB 0.864 64.051 63.200 -0.021 0.000 1.064 137 S HN 0.510 nan 8.310 nan 0.000 0.525 138 Y N 1.563 121.828 120.300 -0.059 0.000 2.331 138 Y HA 0.608 5.165 4.550 0.011 0.000 0.338 138 Y C -1.085 174.828 175.900 0.022 0.000 0.992 138 Y CA -0.592 57.485 58.100 -0.038 0.000 1.121 138 Y CB 0.678 39.088 38.460 -0.083 0.000 1.184 138 Y HN 0.335 nan 8.280 nan 0.000 0.469 139 V N 6.334 125.909 119.914 -0.565 0.000 2.448 139 V HA 0.169 4.294 4.120 0.008 0.000 0.295 139 V C -0.470 175.285 176.094 -0.564 0.000 1.025 139 V CA -1.016 61.078 62.300 -0.344 0.000 0.859 139 V CB 1.527 33.233 31.823 -0.196 0.000 0.988 139 V HN 0.816 nan 8.190 nan 0.000 0.431 140 D N 3.235 123.508 120.400 -0.212 0.000 2.399 140 D HA 0.344 4.989 4.640 0.008 0.000 0.241 140 D C 1.204 177.400 176.300 -0.174 0.000 1.133 140 D CA 0.651 54.576 54.000 -0.126 0.000 0.890 140 D CB 1.675 42.441 40.800 -0.057 0.000 1.201 140 D HN 0.659 nan 8.370 nan 0.000 0.432 141 A N 2.951 125.693 122.820 -0.129 0.000 2.019 141 A HA -0.113 4.212 4.320 0.008 0.000 0.219 141 A C 1.027 178.552 177.584 -0.099 0.000 1.164 141 A CA 1.023 52.996 52.037 -0.107 0.000 0.644 141 A CB -0.189 18.765 19.000 -0.076 0.000 0.805 141 A HN 0.644 nan 8.150 nan 0.000 0.449 142 D N -0.381 119.954 120.400 -0.108 0.000 2.316 142 D HA 0.492 5.137 4.640 0.008 0.000 0.245 142 D C 1.044 177.266 176.300 -0.130 0.000 1.171 142 D CA 0.475 54.407 54.000 -0.113 0.000 0.856 142 D CB 1.332 42.058 40.800 -0.123 0.000 1.090 142 D HN 0.118 nan 8.370 nan 0.000 0.476 143 A N 3.952 126.711 122.820 -0.102 0.000 2.125 143 A HA -0.136 4.189 4.320 0.008 0.000 0.219 143 A C 1.441 178.961 177.584 -0.107 0.000 1.156 143 A CA 0.977 52.956 52.037 -0.097 0.000 0.671 143 A CB 0.085 19.044 19.000 -0.068 0.000 0.794 143 A HN 0.520 nan 8.150 nan 0.000 0.459 144 D N -0.679 119.653 120.400 -0.114 0.000 2.360 144 D HA 0.080 4.725 4.640 0.008 0.000 0.210 144 D C 0.619 176.820 176.300 -0.166 0.000 1.047 144 D CA 0.154 54.087 54.000 -0.111 0.000 0.854 144 D CB 0.031 40.780 40.800 -0.085 0.000 0.936 144 D HN 0.530 nan 8.370 nan 0.000 0.514 145 E N 1.331 121.389 120.200 -0.237 0.000 2.415 145 E HA 0.010 4.365 4.350 0.008 0.000 0.262 145 E C -0.384 175.968 176.600 -0.413 0.000 1.038 145 E CA 0.263 56.430 56.400 -0.388 0.000 0.921 145 E CB 0.284 29.657 29.700 -0.545 0.000 0.950 145 E HN -0.106 nan 8.360 nan 0.000 0.438 146 N N 4.388 122.809 118.700 -0.466 0.000 2.540 146 N HA 0.165 4.910 4.740 0.008 0.000 0.275 146 N C -1.245 173.993 175.510 -0.454 0.000 1.053 146 N CA -0.478 52.379 53.050 -0.322 0.000 0.876 146 N CB 0.460 38.905 38.487 -0.070 0.000 1.284 146 N HN 0.288 nan 8.380 nan 0.000 0.518 147 F N 1.691 121.602 119.950 -0.064 0.000 2.456 147 F HA 0.167 4.700 4.527 0.010 0.000 0.358 147 F C 1.124 177.058 175.800 0.223 0.000 1.095 147 F CA -0.179 57.799 58.000 -0.036 0.000 1.216 147 F CB 0.437 39.457 39.000 0.034 0.000 1.125 147 F HN 0.467 nan 8.300 nan 0.000 0.549 148 Y N -0.057 120.421 120.300 0.296 0.000 2.535 148 Y HA 0.156 4.711 4.550 0.009 0.000 0.266 148 Y C 1.229 177.309 175.900 0.300 0.000 1.088 148 Y CA 0.066 58.298 58.100 0.220 0.000 1.285 148 Y CB 0.002 38.458 38.460 -0.007 0.000 1.166 148 Y HN 0.486 nan 8.280 nan 0.000 0.525 149 T N 0.211 114.995 114.554 0.383 0.000 2.923 149 T HA 0.653 5.008 4.350 0.008 0.000 0.311 149 T C -1.254 173.518 174.700 0.119 0.000 1.183 149 T CA -0.464 61.789 62.100 0.255 0.000 1.020 149 T CB 0.842 69.849 68.868 0.232 0.000 1.165 149 T HN 0.213 nan 8.240 nan 0.000 0.482 150 C N 1.835 121.179 119.300 0.073 0.000 3.241 150 C HA 1.056 5.521 4.460 0.008 0.000 0.312 150 C C -0.757 174.240 174.990 0.012 0.000 1.350 150 C CA -0.426 58.575 59.018 -0.029 0.000 1.415 150 C CB 0.689 28.355 27.740 -0.124 0.000 1.770 150 C HN 1.357 nan 8.230 nan 0.000 0.466 151 A N 0.101 122.921 122.820 -0.001 0.000 2.547 151 A HA 0.795 5.120 4.320 0.008 0.000 0.297 151 A C -1.836 175.886 177.584 0.229 0.000 1.056 151 A CA -0.348 51.810 52.037 0.203 0.000 0.688 151 A CB 0.665 19.854 19.000 0.315 0.000 1.282 151 A HN 0.971 nan 8.150 nan 0.000 0.400 152 W N 0.510 121.964 121.300 0.257 0.000 2.512 152 W HA 0.727 5.389 4.660 0.002 0.000 0.335 152 W C 0.754 177.244 176.519 -0.047 0.000 1.088 152 W CA 0.278 57.720 57.345 0.161 0.000 1.236 152 W CB 2.281 31.872 29.460 0.219 0.000 1.307 152 W HN 0.847 nan 8.180 nan 0.000 0.567 153 T N 0.577 115.065 114.554 -0.111 0.000 2.618 153 T HA 0.609 4.964 4.350 0.008 0.000 0.286 153 T C -1.765 172.749 174.700 -0.310 0.000 1.027 153 T CA -0.533 61.200 62.100 -0.611 0.000 1.063 153 T CB 0.567 68.458 68.868 -1.629 0.000 1.440 153 T HN 0.276 nan 8.240 nan 0.000 0.505 154 Y N -0.402 119.642 120.300 -0.427 0.000 2.609 154 Y HA 0.678 5.227 4.550 -0.002 0.000 0.342 154 Y C -0.475 175.343 175.900 -0.137 0.000 1.058 154 Y CA -1.378 56.600 58.100 -0.203 0.000 1.055 154 Y CB 0.728 39.064 38.460 -0.205 0.000 1.292 154 Y HN 0.479 nan 8.280 nan 0.000 0.476 155 D N 1.189 121.624 120.400 0.057 0.000 2.383 155 D HA 0.019 4.664 4.640 0.008 0.000 0.252 155 D C 0.885 177.219 176.300 0.056 0.000 1.166 155 D CA 0.690 54.699 54.000 0.015 0.000 0.879 155 D CB 1.451 42.282 40.800 0.052 0.000 1.164 155 D HN 0.808 nan 8.370 nan 0.000 0.462 156 S N 3.310 119.008 115.700 -0.004 0.000 2.489 156 S HA -0.079 4.396 4.470 0.008 0.000 0.228 156 S C 1.183 175.816 174.600 0.054 0.000 0.995 156 S CA 0.230 58.461 58.200 0.052 0.000 0.934 156 S CB 0.099 63.301 63.200 0.003 0.000 0.771 156 S HN 0.487 nan 8.310 nan 0.000 0.522 157 N N 1.871 120.585 118.700 0.023 0.000 2.251 157 N HA -0.018 4.727 4.740 0.008 0.000 0.181 157 N C 1.787 177.273 175.510 -0.040 0.000 1.019 157 N CA 1.898 54.947 53.050 -0.002 0.000 0.862 157 N CB -0.415 38.073 38.487 0.001 0.000 0.992 157 N HN 0.788 nan 8.380 nan 0.000 0.429 158 T N -2.396 112.110 114.554 -0.080 0.000 3.001 158 T HA 0.108 4.463 4.350 0.008 0.000 0.251 158 T C 1.083 175.558 174.700 -0.375 0.000 1.040 158 T CA 0.868 62.823 62.100 -0.242 0.000 0.985 158 T CB 0.086 68.762 68.868 -0.321 0.000 1.011 158 T HN 0.207 nan 8.240 nan 0.000 0.509 159 S N 0.105 115.717 115.700 -0.147 0.000 2.769 159 S HA -0.240 4.235 4.470 0.008 0.000 0.264 159 S C -0.002 174.598 174.600 0.001 0.000 1.288 159 S CA 0.773 58.923 58.200 -0.084 0.000 1.378 159 S CB -2.493 60.620 63.200 -0.145 0.000 1.702 159 S HN 0.800 nan 8.310 nan 0.000 0.656 160 H N 3.701 122.828 119.070 0.095 0.000 2.848 160 H HA 0.480 5.045 4.556 0.014 0.000 0.341 160 H C -2.281 173.136 175.328 0.148 0.000 1.060 160 H CA -0.811 55.296 56.048 0.098 0.000 1.444 160 H CB -0.139 29.668 29.762 0.075 0.000 1.446 160 H HN 0.360 nan 8.280 nan 0.000 0.583 161 P HA 0.098 nan 4.420 nan 0.000 0.269 161 P C -0.214 177.256 177.300 0.282 0.000 1.215 161 P CA 0.149 63.453 63.100 0.340 0.000 0.780 161 P CB 0.724 32.663 31.700 0.397 0.000 0.898 162 L N 1.591 122.952 121.223 0.229 0.000 2.393 162 L HA 0.604 4.949 4.340 0.008 0.000 0.260 162 L C -0.950 175.913 176.870 -0.011 0.000 1.002 162 L CA -1.014 53.867 54.840 0.068 0.000 0.818 162 L CB 1.990 44.040 42.059 -0.015 0.000 1.369 162 L HN 0.171 nan 8.230 nan 0.000 0.412 163 L N 1.970 123.070 121.223 -0.206 0.000 2.376 163 L HA 0.810 5.155 4.340 0.008 0.000 0.275 163 L C -0.414 176.300 176.870 -0.261 0.000 0.987 163 L CA -0.205 54.360 54.840 -0.459 0.000 0.828 163 L CB 1.587 43.159 42.059 -0.811 0.000 1.249 163 L HN 0.647 nan 8.230 nan 0.000 0.409 164 A N 4.831 127.591 122.820 -0.100 0.000 2.310 164 A HA 0.799 5.124 4.320 0.008 0.000 0.299 164 A C -0.710 176.765 177.584 -0.183 0.000 1.147 164 A CA -0.061 51.941 52.037 -0.058 0.000 0.818 164 A CB 0.945 20.024 19.000 0.132 0.000 1.096 164 A HN 1.180 nan 8.150 nan 0.000 0.495 165 V N -1.716 118.045 119.914 -0.256 0.000 3.078 165 V HA 1.023 5.148 4.120 0.008 0.000 0.311 165 V C -0.251 175.731 176.094 -0.187 0.000 1.138 165 V CA -0.216 61.891 62.300 -0.321 0.000 1.007 165 V CB 1.066 32.459 31.823 -0.717 0.000 1.045 165 V HN 2.242 nan 8.190 nan 0.000 0.432 166 A N 0.739 123.559 122.820 -0.000 0.000 2.586 166 A HA 1.064 5.389 4.320 0.008 0.000 0.290 166 A C -0.076 177.646 177.584 0.231 0.000 1.086 166 A CA 0.066 52.207 52.037 0.173 0.000 0.665 166 A CB 1.195 20.245 19.000 0.083 0.000 1.279 166 A HN 2.522 nan 8.150 nan 0.000 0.423 167 G N -0.809 108.007 108.800 0.026 0.000 2.637 167 G HA2 0.518 4.483 3.960 0.008 0.000 0.112 167 G HA3 0.518 4.483 3.960 0.008 0.000 0.112 167 G C 1.133 175.677 174.900 -0.592 0.000 1.181 167 G CA 1.156 45.969 45.100 -0.478 0.000 1.150 167 G HN 1.872 nan 8.290 nan 0.000 0.561 168 S N 0.137 115.304 115.700 -0.889 0.000 2.399 168 S HA -0.067 4.408 4.470 0.008 0.000 0.231 168 S C 1.965 176.428 174.600 -0.228 0.000 1.022 168 S CA 1.567 59.483 58.200 -0.473 0.000 0.983 168 S CB -0.227 62.766 63.200 -0.344 0.000 0.803 168 S HN 0.466 nan 8.310 nan 0.000 0.480 169 R N 1.059 121.423 120.500 -0.227 0.000 2.276 169 R HA 0.187 4.532 4.340 0.008 0.000 0.203 169 R C 1.518 177.792 176.300 -0.043 0.000 1.017 169 R CA 0.435 56.462 56.100 -0.122 0.000 1.010 169 R CB -0.550 29.672 30.300 -0.131 0.000 0.900 169 R HN 0.623 nan 8.270 nan 0.000 0.469 170 G N 1.458 110.241 108.800 -0.027 0.000 2.176 170 G HA2 -0.269 3.696 3.960 0.008 0.000 0.252 170 G HA3 -0.269 3.696 3.960 0.008 0.000 0.252 170 G C -0.006 174.952 174.900 0.096 0.000 1.024 170 G CA -0.047 45.093 45.100 0.066 0.000 0.755 170 G HN 0.248 nan 8.290 nan 0.000 0.507 171 I N 0.490 121.097 120.570 0.061 0.000 2.406 171 I HA 0.452 4.627 4.170 0.008 0.000 0.290 171 I C 0.565 176.720 176.117 0.063 0.000 0.999 171 I CA -1.085 60.253 61.300 0.063 0.000 1.124 171 I CB 1.614 39.633 38.000 0.030 0.000 1.289 171 I HN -0.026 nan 8.210 nan 0.000 0.441 172 I N 6.646 127.222 120.570 0.009 0.000 2.325 172 I HA 0.323 4.498 4.170 0.008 0.000 0.291 172 I C 0.194 176.287 176.117 -0.039 0.000 1.019 172 I CA -0.353 60.927 61.300 -0.033 0.000 1.302 172 I CB 0.501 38.420 38.000 -0.135 0.000 1.401 172 I HN 0.452 nan 8.210 nan 0.000 0.485 173 R N 6.398 126.841 120.500 -0.095 0.000 2.460 173 R HA 0.576 4.921 4.340 0.008 0.000 0.303 173 R C -0.941 175.239 176.300 -0.200 0.000 0.968 173 R CA -0.983 55.014 56.100 -0.171 0.000 0.889 173 R CB 2.049 32.180 30.300 -0.282 0.000 1.123 173 R HN 0.416 nan 8.270 nan 0.000 0.455 174 I N 4.891 125.353 120.570 -0.180 0.000 2.330 174 I HA 0.293 4.468 4.170 0.008 0.000 0.289 174 I C -0.166 175.832 176.117 -0.199 0.000 1.001 174 I CA -0.703 60.519 61.300 -0.129 0.000 1.193 174 I CB 1.118 39.088 38.000 -0.048 0.000 1.345 174 I HN 0.421 nan 8.210 nan 0.000 0.461 175 I N 5.760 126.187 120.570 -0.240 0.000 2.377 175 I HA 0.249 4.424 4.170 0.008 0.000 0.293 175 I C 0.461 176.484 176.117 -0.157 0.000 0.987 175 I CA -0.817 60.318 61.300 -0.275 0.000 1.185 175 I CB 1.353 39.123 38.000 -0.383 0.000 1.341 175 I HN 0.441 nan 8.210 nan 0.000 0.455 176 N N 9.075 127.715 118.700 -0.100 0.000 2.405 176 N HA 0.175 4.920 4.740 0.008 0.000 0.260 176 N C -1.838 173.657 175.510 -0.025 0.000 1.152 176 N CA -1.679 51.351 53.050 -0.034 0.000 0.948 176 N CB 1.255 39.731 38.487 -0.018 0.000 1.111 176 N HN 0.273 nan 8.380 nan 0.000 0.485 177 P HA -0.015 nan 4.420 nan 0.000 0.229 177 P C 1.470 178.803 177.300 0.055 0.000 1.160 177 P CA 0.684 63.811 63.100 0.045 0.000 0.777 177 P CB 0.545 32.369 31.700 0.207 0.000 0.814 178 I N 0.398 120.990 120.570 0.037 0.000 2.163 178 I HA -0.163 4.012 4.170 0.008 0.000 0.240 178 I C 2.194 178.312 176.117 0.002 0.000 1.081 178 I CA 2.291 63.598 61.300 0.013 0.000 1.353 178 I CB -0.949 37.037 38.000 -0.024 0.000 1.054 178 I HN 0.084 nan 8.210 nan 0.000 0.407 179 T N -3.251 111.302 114.554 -0.001 0.000 3.022 179 T HA 0.144 4.499 4.350 0.008 0.000 0.250 179 T C 1.028 175.737 174.700 0.015 0.000 1.060 179 T CA -0.192 61.909 62.100 0.002 0.000 1.013 179 T CB 0.507 69.376 68.868 0.001 0.000 0.982 179 T HN 0.155 nan 8.240 nan 0.000 0.508 180 M N 0.310 119.917 119.600 0.012 0.000 2.872 180 M HA -0.164 4.321 4.480 0.008 0.000 0.200 180 M C -0.389 175.958 176.300 0.078 0.000 0.582 180 M CA 0.535 55.855 55.300 0.035 0.000 0.706 180 M CB -2.913 29.729 32.600 0.069 0.000 2.560 180 M HN 0.570 nan 8.290 nan 0.000 0.476 181 Q N -0.366 119.451 119.800 0.028 0.000 2.340 181 Q HA 0.348 4.693 4.340 0.008 0.000 0.249 181 Q C 0.493 176.458 176.000 -0.059 0.000 0.957 181 Q CA -0.144 55.680 55.803 0.034 0.000 0.882 181 Q CB 1.827 30.574 28.738 0.014 0.000 1.235 181 Q HN 0.501 nan 8.270 nan 0.000 0.439 182 C N 4.545 123.810 119.300 -0.059 0.000 2.281 182 C HA 0.309 4.774 4.460 0.008 0.000 0.336 182 C C 1.476 176.413 174.990 -0.088 0.000 1.217 182 C CA -0.422 58.478 59.018 -0.197 0.000 1.730 182 C CB -1.442 26.168 27.740 -0.218 0.000 2.338 182 C HN 0.964 nan 8.230 nan 0.000 0.521 183 I N 4.116 124.624 120.570 -0.103 0.000 2.286 183 I HA 0.000 4.175 4.170 0.008 0.000 0.245 183 I C 1.239 177.303 176.117 -0.088 0.000 1.104 183 I CA 1.189 62.447 61.300 -0.070 0.000 1.397 183 I CB -0.221 37.741 38.000 -0.063 0.000 1.072 183 I HN 0.778 nan 8.210 nan 0.000 0.417 184 K N 0.152 120.469 120.400 -0.138 0.000 2.615 184 K HA 0.349 4.674 4.320 0.008 0.000 0.291 184 K C -1.267 175.153 176.600 -0.301 0.000 1.017 184 K CA -0.888 55.259 56.287 -0.233 0.000 0.882 184 K CB 1.732 34.035 32.500 -0.329 0.000 1.522 184 K HN 0.038 nan 8.250 nan 0.000 0.412 185 H N -1.026 117.734 119.070 -0.517 0.000 2.977 185 H HA 0.517 5.078 4.556 0.009 0.000 0.350 185 H C -1.596 173.268 175.328 -0.774 0.000 1.238 185 H CA -0.802 54.915 56.048 -0.551 0.000 1.124 185 H CB 1.235 30.839 29.762 -0.263 0.000 1.866 185 H HN 0.594 nan 8.280 nan 0.000 0.550 186 Y N -0.257 119.932 120.300 -0.186 0.000 2.442 186 Y HA 0.491 5.043 4.550 0.003 0.000 0.344 186 Y C -0.371 175.395 175.900 -0.223 0.000 0.976 186 Y CA -0.854 57.015 58.100 -0.385 0.000 1.040 186 Y CB 2.490 40.374 38.460 -0.961 0.000 1.228 186 Y HN 0.448 nan 8.280 nan 0.000 0.451 187 V N 1.305 121.270 119.914 0.083 0.000 2.769 187 V HA 0.873 4.998 4.120 0.008 0.000 0.312 187 V C 0.175 176.421 176.094 0.254 0.000 1.061 187 V CA 0.046 62.432 62.300 0.143 0.000 0.931 187 V CB 1.650 33.558 31.823 0.140 0.000 1.010 187 V HN 1.027 nan 8.190 nan 0.000 0.433 188 G N -0.008 108.937 108.800 0.241 0.000 4.234 188 G HA2 -0.020 3.945 3.960 0.008 0.000 0.206 188 G HA3 -0.020 3.945 3.960 0.008 0.000 0.206 188 G C 0.815 175.788 174.900 0.122 0.000 1.204 188 G CA -0.061 45.160 45.100 0.203 0.000 0.998 188 G HN 0.596 nan 8.290 nan 0.000 0.417 189 H N 1.476 120.670 119.070 0.206 0.000 2.457 189 H HA -0.058 4.504 4.556 0.008 0.000 0.297 189 H C 2.713 178.083 175.328 0.071 0.000 1.092 189 H CA 1.754 57.876 56.048 0.122 0.000 1.309 189 H CB -0.520 29.324 29.762 0.136 0.000 1.382 189 H HN 0.601 nan 8.280 nan 0.000 0.535 190 G N 0.788 109.694 108.800 0.177 0.000 2.375 190 G HA2 -0.364 3.601 3.960 0.008 0.000 0.266 190 G HA3 -0.364 3.601 3.960 0.008 0.000 0.266 190 G C 0.554 175.502 174.900 0.081 0.000 1.020 190 G CA 1.239 46.403 45.100 0.106 0.000 0.664 190 G HN 0.380 nan 8.290 nan 0.000 0.574 191 N N 0.291 119.055 118.700 0.107 0.000 2.404 191 N HA 0.626 5.371 4.740 0.008 0.000 0.297 191 N C 0.349 175.882 175.510 0.039 0.000 1.163 191 N CA 0.161 53.243 53.050 0.054 0.000 0.864 191 N CB 1.475 39.992 38.487 0.050 0.000 1.247 191 N HN 0.444 nan 8.380 nan 0.000 0.510 192 A N 1.031 123.860 122.820 0.016 0.000 2.531 192 A HA 0.205 4.530 4.320 0.008 0.000 0.236 192 A C 0.309 177.898 177.584 0.008 0.000 1.062 192 A CA 0.204 52.248 52.037 0.011 0.000 0.760 192 A CB -0.371 18.691 19.000 0.104 0.000 0.995 192 A HN 0.624 nan 8.150 nan 0.000 0.501 193 I N 2.238 122.819 120.570 0.018 0.000 2.336 193 I HA 0.159 4.334 4.170 0.008 0.000 0.292 193 I C 0.726 176.950 176.117 0.179 0.000 0.991 193 I CA -0.040 61.281 61.300 0.035 0.000 1.227 193 I CB 1.411 39.456 38.000 0.075 0.000 1.366 193 I HN 0.865 nan 8.210 nan 0.000 0.466 194 N N 3.826 122.621 118.700 0.159 0.000 2.388 194 N HA 0.095 4.840 4.740 0.008 0.000 0.176 194 N C -0.121 175.547 175.510 0.264 0.000 1.062 194 N CA 0.102 53.318 53.050 0.277 0.000 0.895 194 N CB 0.679 39.298 38.487 0.221 0.000 1.018 194 N HN 0.581 nan 8.380 nan 0.000 0.456 195 E N 0.135 120.421 120.200 0.143 0.000 2.380 195 E HA 0.374 4.729 4.350 0.008 0.000 0.281 195 E C -1.940 174.699 176.600 0.065 0.000 0.999 195 E CA -0.492 55.969 56.400 0.100 0.000 0.800 195 E CB 1.359 31.083 29.700 0.041 0.000 1.228 195 E HN -0.097 nan 8.360 nan 0.000 0.436 196 L N 2.709 123.961 121.223 0.048 0.000 2.381 196 L HA 0.668 5.012 4.340 0.008 0.000 0.268 196 L C -0.791 176.080 176.870 0.001 0.000 0.997 196 L CA -0.976 53.862 54.840 -0.004 0.000 0.818 196 L CB 1.868 43.900 42.059 -0.045 0.000 1.310 196 L HN 0.307 nan 8.230 nan 0.000 0.416 197 K N 2.525 122.912 120.400 -0.022 0.000 2.535 197 K HA 0.507 4.832 4.320 0.008 0.000 0.251 197 K C -1.383 175.293 176.600 0.127 0.000 0.942 197 K CA -0.526 55.837 56.287 0.127 0.000 0.798 197 K CB 2.621 35.249 32.500 0.213 0.000 1.267 197 K HN 0.194 nan 8.250 nan 0.000 0.434 198 F N 1.351 121.477 119.950 0.293 0.000 2.379 198 F HA 0.224 4.758 4.527 0.011 0.000 0.332 198 F C 1.443 177.267 175.800 0.040 0.000 1.096 198 F CA -0.382 57.752 58.000 0.225 0.000 1.105 198 F CB 0.711 39.803 39.000 0.154 0.000 1.189 198 F HN 0.395 nan 8.300 nan 0.000 0.515 199 H N 5.137 124.085 119.070 -0.204 0.000 2.790 199 H HA 0.079 4.641 4.556 0.010 0.000 0.358 199 H C -1.684 173.463 175.328 -0.301 0.000 1.103 199 H CA -1.244 54.236 56.048 -0.947 0.000 1.426 199 H CB 1.638 31.089 29.762 -0.518 0.000 1.424 199 H HN 0.321 nan 8.280 nan 0.000 0.599 200 P HA -0.017 nan 4.420 nan 0.000 0.229 200 P C 0.792 178.179 177.300 0.146 0.000 1.160 200 P CA 0.744 63.835 63.100 -0.015 0.000 0.777 200 P CB 0.659 32.297 31.700 -0.102 0.000 0.814 201 R N -0.917 119.778 120.500 0.325 0.000 2.344 201 R HA 0.180 4.525 4.340 0.008 0.000 0.209 201 R C 0.190 176.595 176.300 0.175 0.000 0.886 201 R CA 0.256 56.509 56.100 0.255 0.000 1.040 201 R CB 0.139 30.576 30.300 0.229 0.000 1.114 201 R HN 0.143 nan 8.270 nan 0.000 0.547 202 D N 1.711 122.196 120.400 0.141 0.000 2.505 202 D HA 0.189 4.834 4.640 0.008 0.000 0.250 202 D C -1.861 174.422 176.300 -0.027 0.000 1.164 202 D CA -2.177 51.788 54.000 -0.058 0.000 0.870 202 D CB 2.290 42.912 40.800 -0.297 0.000 1.160 202 D HN -0.141 nan 8.370 nan 0.000 0.549 203 P HA -0.031 nan 4.420 nan 0.000 0.230 203 P C 0.238 177.435 177.300 -0.171 0.000 1.158 203 P CA 0.581 63.464 63.100 -0.362 0.000 0.769 203 P CB 0.390 31.465 31.700 -1.042 0.000 0.807 204 N N -0.579 118.112 118.700 -0.014 0.000 2.412 204 N HA 0.093 4.838 4.740 0.008 0.000 0.184 204 N C 0.315 175.917 175.510 0.153 0.000 1.101 204 N CA -0.047 53.053 53.050 0.083 0.000 0.881 204 N CB -0.080 38.467 38.487 0.100 0.000 0.969 204 N HN 0.150 nan 8.380 nan 0.000 0.459 205 L N 1.999 123.328 121.223 0.178 0.000 2.259 205 L HA 0.367 4.712 4.340 0.008 0.000 0.288 205 L C -0.954 176.071 176.870 0.258 0.000 1.051 205 L CA -0.651 54.292 54.840 0.170 0.000 0.824 205 L CB 0.777 42.890 42.059 0.091 0.000 1.206 205 L HN 0.067 nan 8.230 nan 0.000 0.429 206 L N 4.889 126.199 121.223 0.145 0.000 2.322 206 L HA 0.568 4.913 4.340 0.008 0.000 0.281 206 L C -0.905 176.047 176.870 0.136 0.000 1.014 206 L CA -0.460 54.323 54.840 -0.095 0.000 0.815 206 L CB 1.750 43.636 42.059 -0.287 0.000 1.247 206 L HN 0.417 nan 8.230 nan 0.000 0.421 207 L N 4.772 126.056 121.223 0.101 0.000 2.295 207 L HA 0.752 5.097 4.340 0.008 0.000 0.285 207 L C -0.345 176.585 176.870 0.100 0.000 1.035 207 L CA 0.233 55.126 54.840 0.088 0.000 0.806 207 L CB 1.609 43.604 42.059 -0.107 0.000 1.214 207 L HN 0.822 nan 8.230 nan 0.000 0.426 208 S N 4.345 120.186 115.700 0.235 0.000 2.503 208 S HA 0.866 5.341 4.470 0.008 0.000 0.301 208 S C -0.566 174.156 174.600 0.203 0.000 1.087 208 S CA -0.446 57.917 58.200 0.272 0.000 1.042 208 S CB 1.676 65.177 63.200 0.501 0.000 1.043 208 S HN 0.949 nan 8.310 nan 0.000 0.489 209 V N -0.582 119.359 119.914 0.045 0.000 2.735 209 V HA 0.944 5.069 4.120 0.008 0.000 0.310 209 V C -0.323 175.657 176.094 -0.190 0.000 1.061 209 V CA -0.454 61.810 62.300 -0.060 0.000 0.913 209 V CB 1.283 33.073 31.823 -0.054 0.000 1.005 209 V HN 1.045 nan 8.190 nan 0.000 0.428 210 S N 2.351 117.875 115.700 -0.293 0.000 2.570 210 S HA 0.452 4.927 4.470 0.008 0.000 0.286 210 S C 0.596 175.118 174.600 -0.131 0.000 1.099 210 S CA -0.346 57.635 58.200 -0.364 0.000 0.913 210 S CB 2.111 64.791 63.200 -0.867 0.000 1.085 210 S HN 1.103 nan 8.310 nan 0.000 0.480 211 K N 1.033 121.393 120.400 -0.067 0.000 2.360 211 K HA -0.113 4.212 4.320 0.008 0.000 0.201 211 K C 0.644 177.271 176.600 0.046 0.000 1.046 211 K CA 1.978 58.269 56.287 0.006 0.000 0.945 211 K CB -0.238 32.277 32.500 0.025 0.000 0.750 211 K HN 0.702 nan 8.250 nan 0.000 0.464 212 D N -0.943 119.445 120.400 -0.020 0.000 2.324 212 D HA -0.113 4.532 4.640 0.008 0.000 0.235 212 D C -0.343 175.901 176.300 -0.094 0.000 1.095 212 D CA 0.431 54.367 54.000 -0.107 0.000 0.871 212 D CB -0.498 40.276 40.800 -0.043 0.000 0.906 212 D HN 0.571 nan 8.370 nan 0.000 0.522 213 H N -2.936 116.117 119.070 -0.029 0.000 3.628 213 H HA -0.110 4.451 4.556 0.008 0.000 0.173 213 H C 0.274 175.637 175.328 0.058 0.000 0.941 213 H CA 0.109 56.160 56.048 0.005 0.000 1.224 213 H CB -1.563 28.214 29.762 0.026 0.000 0.992 213 H HN 0.400 nan 8.280 nan 0.000 0.383 214 A N 0.819 123.730 122.820 0.151 0.000 2.322 214 A HA 0.736 5.060 4.320 0.008 0.000 0.327 214 A C -0.325 177.336 177.584 0.128 0.000 1.134 214 A CA -0.640 51.483 52.037 0.145 0.000 0.831 214 A CB 1.310 20.398 19.000 0.146 0.000 1.288 214 A HN 0.094 nan 8.150 nan 0.000 0.472 215 L N 0.896 122.175 121.223 0.093 0.000 2.334 215 L HA 0.679 5.024 4.340 0.008 0.000 0.272 215 L C 0.242 177.237 176.870 0.209 0.000 1.020 215 L CA -0.354 54.543 54.840 0.096 0.000 0.812 215 L CB 1.382 43.333 42.059 -0.180 0.000 1.264 215 L HN 0.718 nan 8.230 nan 0.000 0.439 216 R N 2.006 122.618 120.500 0.187 0.000 2.725 216 R HA 0.684 5.029 4.340 0.008 0.000 0.277 216 R C -1.668 174.541 176.300 -0.152 0.000 0.987 216 R CA -0.938 55.091 56.100 -0.118 0.000 0.901 216 R CB 2.095 32.070 30.300 -0.543 0.000 1.207 216 R HN 0.369 nan 8.270 nan 0.000 0.463 217 L N 1.718 122.782 121.223 -0.265 0.000 2.305 217 L HA 0.566 4.911 4.340 0.008 0.000 0.284 217 L C -1.621 175.024 176.870 -0.375 0.000 1.013 217 L CA -0.396 54.382 54.840 -0.104 0.000 0.819 217 L CB 1.014 43.167 42.059 0.156 0.000 1.227 217 L HN 0.578 nan 8.230 nan 0.000 0.417 218 W N 3.413 124.639 121.300 -0.124 0.000 2.706 218 W HA 0.487 5.151 4.660 0.006 0.000 0.346 218 W C -0.014 176.356 176.519 -0.247 0.000 1.071 218 W CA -0.509 56.678 57.345 -0.264 0.000 1.206 218 W CB 1.128 30.318 29.460 -0.450 0.000 1.413 218 W HN 0.449 nan 8.180 nan 0.000 0.542 219 N N 3.560 122.213 118.700 -0.080 0.000 2.457 219 N HA 0.164 4.909 4.740 0.008 0.000 0.250 219 N C 0.227 175.660 175.510 -0.130 0.000 0.982 219 N CA -0.379 52.560 53.050 -0.185 0.000 0.941 219 N CB 0.792 39.023 38.487 -0.426 0.000 1.120 219 N HN 0.621 nan 8.380 nan 0.000 0.505 220 I N 0.843 121.393 120.570 -0.034 0.000 3.735 220 I HA 0.136 4.311 4.170 0.008 0.000 0.310 220 I C 1.361 177.527 176.117 0.081 0.000 1.270 220 I CA 0.107 61.445 61.300 0.064 0.000 1.207 220 I CB 0.296 38.391 38.000 0.159 0.000 1.013 220 I HN 0.361 nan 8.210 nan 0.000 0.452 221 Q N 2.305 122.113 119.800 0.012 0.000 2.107 221 Q HA -0.070 4.275 4.340 0.008 0.000 0.195 221 Q C 2.046 178.062 176.000 0.026 0.000 0.964 221 Q CA 2.492 58.322 55.803 0.045 0.000 0.833 221 Q CB -0.240 28.568 28.738 0.116 0.000 0.910 221 Q HN 0.584 nan 8.270 nan 0.000 0.465 222 T N -2.414 112.109 114.554 -0.051 0.000 3.107 222 T HA 0.152 4.507 4.350 0.008 0.000 0.249 222 T C -0.395 174.318 174.700 0.021 0.000 1.096 222 T CA 0.321 62.406 62.100 -0.025 0.000 1.012 222 T CB -0.047 68.766 68.868 -0.092 0.000 0.977 222 T HN 0.334 nan 8.240 nan 0.000 0.527 223 D N 1.996 122.431 120.400 0.058 0.000 2.746 223 D HA -0.120 4.525 4.640 0.008 0.000 0.236 223 D C -0.113 176.256 176.300 0.116 0.000 1.129 223 D CA 1.435 55.565 54.000 0.216 0.000 0.691 223 D CB -1.960 39.000 40.800 0.267 0.000 1.077 223 D HN 0.772 nan 8.370 nan 0.000 0.432 224 T N -2.243 112.259 114.554 -0.087 0.000 2.855 224 T HA 0.567 4.922 4.350 0.008 0.000 0.281 224 T C 0.113 174.740 174.700 -0.122 0.000 1.007 224 T CA -1.143 60.828 62.100 -0.215 0.000 1.009 224 T CB 2.584 70.982 68.868 -0.784 0.000 0.983 224 T HN 0.076 nan 8.240 nan 0.000 0.455 225 L N 4.235 125.398 121.223 -0.100 0.000 2.325 225 L HA 0.348 4.693 4.340 0.008 0.000 0.284 225 L C 0.933 177.690 176.870 -0.189 0.000 1.089 225 L CA 0.011 54.612 54.840 -0.399 0.000 0.836 225 L CB 0.159 41.892 42.059 -0.544 0.000 1.184 225 L HN 0.706 nan 8.230 nan 0.000 0.444 226 V N 4.607 124.384 119.914 -0.230 0.000 2.407 226 V HA 0.276 4.401 4.120 0.008 0.000 0.245 226 V C 0.963 176.973 176.094 -0.141 0.000 1.041 226 V CA 1.151 63.430 62.300 -0.036 0.000 1.040 226 V CB -0.830 30.952 31.823 -0.068 0.000 0.671 226 V HN 0.904 nan 8.190 nan 0.000 0.455 227 A N -0.648 121.979 122.820 -0.321 0.000 2.589 227 A HA 0.742 5.067 4.320 0.008 0.000 0.296 227 A C -1.297 175.909 177.584 -0.630 0.000 1.062 227 A CA -0.500 51.237 52.037 -0.501 0.000 0.686 227 A CB 1.262 19.873 19.000 -0.650 0.000 1.282 227 A HN 0.156 nan 8.150 nan 0.000 0.404 228 I N 1.022 121.208 120.570 -0.639 0.000 2.404 228 I HA 0.482 4.656 4.170 0.008 0.000 0.293 228 I C -1.274 174.450 176.117 -0.655 0.000 0.992 228 I CA -0.336 60.665 61.300 -0.499 0.000 1.149 228 I CB 1.526 39.353 38.000 -0.289 0.000 1.315 228 I HN 0.530 nan 8.210 nan 0.000 0.446 229 F N 4.362 124.105 119.950 -0.345 0.000 2.375 229 F HA 0.714 5.245 4.527 0.007 0.000 0.361 229 F C 0.762 176.322 175.800 -0.400 0.000 1.117 229 F CA -0.227 57.410 58.000 -0.605 0.000 1.037 229 F CB 1.519 39.718 39.000 -1.334 0.000 1.192 229 F HN 0.587 nan 8.300 nan 0.000 0.452 230 G N 0.711 109.543 108.800 0.054 0.000 2.791 230 G HA2 0.602 4.567 3.960 0.008 0.000 0.158 230 G HA3 0.602 4.567 3.960 0.008 0.000 0.158 230 G C -0.226 174.634 174.900 -0.066 0.000 1.193 230 G CA -0.053 45.092 45.100 0.074 0.000 1.032 230 G HN 1.104 nan 8.290 nan 0.000 0.557 231 G N -2.116 106.449 108.800 -0.390 0.000 2.795 231 G HA2 0.192 4.157 3.960 0.008 0.000 0.664 231 G HA3 0.192 4.157 3.960 0.008 0.000 0.664 231 G C 1.048 175.763 174.900 -0.309 0.000 1.381 231 G CA 0.639 45.302 45.100 -0.727 0.000 0.853 231 G HN 2.024 nan 8.290 nan 0.000 0.545 232 V N -2.936 116.815 119.914 -0.273 0.000 2.809 232 V HA 0.101 4.226 4.120 0.008 0.000 0.256 232 V C 1.974 177.998 176.094 -0.116 0.000 1.080 232 V CA 2.485 64.706 62.300 -0.131 0.000 1.102 232 V CB -0.253 31.523 31.823 -0.078 0.000 0.705 232 V HN 0.637 nan 8.190 nan 0.000 0.475 233 E N 1.642 121.734 120.200 -0.180 0.000 2.502 233 E HA 0.206 4.561 4.350 0.008 0.000 0.194 233 E C 1.359 177.879 176.600 -0.133 0.000 1.062 233 E CA 0.704 57.022 56.400 -0.135 0.000 0.867 233 E CB 0.084 29.747 29.700 -0.062 0.000 0.888 233 E HN 0.732 nan 8.360 nan 0.000 0.510 234 G N 0.093 108.863 108.800 -0.049 0.000 2.494 234 G HA2 0.056 4.021 3.960 0.008 0.000 0.270 234 G HA3 0.056 4.021 3.960 0.008 0.000 0.270 234 G C 0.034 174.935 174.900 0.003 0.000 1.423 234 G CA -0.531 44.656 45.100 0.144 0.000 1.055 234 G HN 0.113 nan 8.290 nan 0.000 0.536 235 H N -0.481 118.692 119.070 0.173 0.000 2.771 235 H HA 0.156 4.716 4.556 0.008 0.000 0.364 235 H C 0.754 176.039 175.328 -0.072 0.000 1.133 235 H CA 0.563 56.629 56.048 0.030 0.000 1.423 235 H CB 1.116 30.905 29.762 0.044 0.000 1.425 235 H HN 0.370 nan 8.280 nan 0.000 0.606 236 R N 0.869 121.328 120.500 -0.069 0.000 2.509 236 R HA 0.112 4.457 4.340 0.008 0.000 0.300 236 R C -0.299 175.622 176.300 -0.633 0.000 0.985 236 R CA -0.031 55.935 56.100 -0.224 0.000 1.092 236 R CB 0.728 30.952 30.300 -0.126 0.000 1.237 236 R HN 0.572 nan 8.270 nan 0.000 0.546 237 D N 0.136 120.063 120.400 -0.789 0.000 2.692 237 D HA 0.071 4.716 4.640 0.008 0.000 0.303 237 D C -1.070 174.891 176.300 -0.565 0.000 1.278 237 D CA -0.606 52.858 54.000 -0.893 0.000 0.852 237 D CB 1.162 41.699 40.800 -0.438 0.000 1.375 237 D HN -0.123 nan 8.370 nan 0.000 0.453 238 E N 0.324 120.340 120.200 -0.307 0.000 2.608 238 E HA 0.113 4.468 4.350 0.008 0.000 0.259 238 E C -0.160 176.277 176.600 -0.272 0.000 0.951 238 E CA 0.288 56.587 56.400 -0.169 0.000 0.945 238 E CB 0.691 30.257 29.700 -0.224 0.000 0.916 238 E HN 0.099 nan 8.360 nan 0.000 0.477 239 V N 5.102 124.887 119.914 -0.215 0.000 2.498 239 V HA 0.028 4.153 4.120 0.008 0.000 0.279 239 V C 1.165 177.153 176.094 -0.177 0.000 1.048 239 V CA 0.002 62.113 62.300 -0.315 0.000 0.967 239 V CB 0.988 32.660 31.823 -0.252 0.000 0.988 239 V HN 0.649 nan 8.190 nan 0.000 0.473 240 L N 2.608 123.734 121.223 -0.162 0.000 2.609 240 L HA 0.338 4.683 4.340 0.008 0.000 0.230 240 L C 0.863 177.714 176.870 -0.032 0.000 1.064 240 L CA 0.596 55.415 54.840 -0.035 0.000 0.873 240 L CB 0.878 42.918 42.059 -0.031 0.000 1.139 240 L HN 0.736 nan 8.230 nan 0.000 0.490 241 S N -0.985 114.673 115.700 -0.070 0.000 2.588 241 S HA 0.845 5.320 4.470 0.008 0.000 0.269 241 S C -1.759 172.817 174.600 -0.040 0.000 1.157 241 S CA 0.027 58.189 58.200 -0.064 0.000 0.824 241 S CB 2.070 65.209 63.200 -0.103 0.000 1.126 241 S HN 0.127 nan 8.310 nan 0.000 0.464 242 A N 1.554 124.355 122.820 -0.032 0.000 2.601 242 A HA 0.769 5.094 4.320 0.008 0.000 0.291 242 A C -2.003 175.583 177.584 0.005 0.000 1.075 242 A CA -0.478 51.553 52.037 -0.011 0.000 0.671 242 A CB 1.773 20.734 19.000 -0.066 0.000 1.277 242 A HN 0.770 nan 8.150 nan 0.000 0.417 243 D N -1.044 119.393 120.400 0.061 0.000 2.859 243 D HA 0.573 5.217 4.640 0.008 0.000 0.223 243 D C -1.671 174.806 176.300 0.295 0.000 1.218 243 D CA -0.102 54.012 54.000 0.189 0.000 0.850 243 D CB 0.970 41.926 40.800 0.260 0.000 1.656 243 D HN 0.360 nan 8.370 nan 0.000 0.484 244 Y N 1.518 121.942 120.300 0.207 0.000 2.301 244 Y HA 0.201 4.757 4.550 0.010 0.000 0.328 244 Y C 1.204 177.050 175.900 -0.090 0.000 1.242 244 Y CA -0.332 57.801 58.100 0.056 0.000 1.323 244 Y CB 0.624 39.030 38.460 -0.090 0.000 1.266 244 Y HN 0.376 nan 8.280 nan 0.000 0.527 245 D N 1.050 121.191 120.400 -0.431 0.000 2.380 245 D HA -0.071 4.574 4.640 0.008 0.000 0.254 245 D C 1.188 177.297 176.300 -0.317 0.000 1.288 245 D CA -0.365 53.118 54.000 -0.861 0.000 1.008 245 D CB 0.380 40.349 40.800 -1.386 0.000 1.099 245 D HN 0.533 nan 8.370 nan 0.000 0.537 246 L N -0.887 120.179 121.223 -0.260 0.000 2.012 246 L HA -0.121 4.223 4.340 0.008 0.000 0.210 246 L C 1.911 178.700 176.870 -0.135 0.000 1.073 246 L CA 1.684 56.443 54.840 -0.136 0.000 0.748 246 L CB -0.407 41.588 42.059 -0.107 0.000 0.891 246 L HN 0.480 nan 8.230 nan 0.000 0.431 247 L N -0.719 120.413 121.223 -0.153 0.000 2.592 247 L HA 0.299 4.644 4.340 0.008 0.000 0.227 247 L C 1.307 178.093 176.870 -0.141 0.000 1.127 247 L CA 0.400 55.181 54.840 -0.098 0.000 0.884 247 L CB -0.649 41.376 42.059 -0.056 0.000 1.065 247 L HN 0.533 nan 8.230 nan 0.000 0.457 248 G N 0.830 109.467 108.800 -0.271 0.000 2.198 248 G HA2 -0.281 3.684 3.960 0.008 0.000 0.257 248 G HA3 -0.281 3.684 3.960 0.008 0.000 0.257 248 G C 0.589 175.467 174.900 -0.037 0.000 1.042 248 G CA 0.466 45.297 45.100 -0.447 0.000 0.791 248 G HN 0.507 nan 8.290 nan 0.000 0.502 249 E N -0.374 119.799 120.200 -0.045 0.000 2.318 249 E HA 0.098 4.453 4.350 0.008 0.000 0.193 249 E C 1.250 177.876 176.600 0.043 0.000 0.998 249 E CA 1.196 57.608 56.400 0.021 0.000 0.859 249 E CB 0.142 29.822 29.700 -0.034 0.000 0.812 249 E HN 0.810 nan 8.360 nan 0.000 0.492 250 K N -0.066 120.326 120.400 -0.013 0.000 2.568 250 K HA 0.472 4.797 4.320 0.008 0.000 0.273 250 K C -1.273 175.392 176.600 0.109 0.000 0.951 250 K CA -0.682 55.643 56.287 0.063 0.000 0.854 250 K CB 1.523 34.041 32.500 0.029 0.000 1.424 250 K HN -0.164 nan 8.250 nan 0.000 0.427 251 I N 1.587 122.289 120.570 0.220 0.000 2.530 251 I HA 0.364 4.539 4.170 0.008 0.000 0.297 251 I C -0.845 175.559 176.117 0.479 0.000 1.011 251 I CA -1.175 60.266 61.300 0.237 0.000 1.107 251 I CB 2.074 40.014 38.000 -0.100 0.000 1.285 251 I HN 0.646 nan 8.210 nan 0.000 0.436 252 M N 5.834 125.735 119.600 0.502 0.000 2.336 252 M HA 0.468 4.953 4.480 0.008 0.000 0.342 252 M C -0.425 176.004 176.300 0.214 0.000 1.128 252 M CA -0.011 55.439 55.300 0.249 0.000 1.016 252 M CB 1.466 33.942 32.600 -0.207 0.000 1.665 252 M HN 0.622 nan 8.290 nan 0.000 0.445 253 S N 3.645 119.537 115.700 0.320 0.000 2.638 253 S HA 0.983 5.458 4.470 0.008 0.000 0.302 253 S C -0.719 174.068 174.600 0.311 0.000 1.096 253 S CA -0.592 57.791 58.200 0.304 0.000 0.953 253 S CB 1.212 64.709 63.200 0.495 0.000 1.107 253 S HN 1.260 nan 8.310 nan 0.000 0.503 254 C N -1.245 118.136 119.300 0.135 0.000 3.285 254 C HA 1.047 5.512 4.460 0.008 0.000 0.325 254 C C 0.326 175.224 174.990 -0.153 0.000 1.304 254 C CA 0.185 59.270 59.018 0.111 0.000 1.319 254 C CB 0.855 28.668 27.740 0.122 0.000 1.640 254 C HN 1.565 nan 8.230 nan 0.000 0.477 255 G N 0.404 109.126 108.800 -0.131 0.000 2.588 255 G HA2 0.427 4.392 3.960 0.008 0.000 0.281 255 G HA3 0.427 4.392 3.960 0.008 0.000 0.281 255 G C -0.156 174.620 174.900 -0.207 0.000 1.223 255 G CA -0.315 44.632 45.100 -0.255 0.000 0.871 255 G HN 0.754 nan 8.290 nan 0.000 0.492 256 M N 1.182 120.544 119.600 -0.397 0.000 2.562 256 M HA 0.081 4.566 4.480 0.008 0.000 0.257 256 M C 1.561 177.780 176.300 -0.136 0.000 1.099 256 M CA 1.147 56.102 55.300 -0.575 0.000 1.099 256 M CB -0.093 31.883 32.600 -1.040 0.000 1.427 256 M HN 0.583 nan 8.290 nan 0.000 0.489 257 D N -1.394 118.952 120.400 -0.090 0.000 2.336 257 D HA -0.117 4.528 4.640 0.008 0.000 0.229 257 D C 0.208 176.518 176.300 0.017 0.000 1.061 257 D CA 0.408 54.364 54.000 -0.072 0.000 0.875 257 D CB -0.826 39.931 40.800 -0.071 0.000 0.904 257 D HN 0.564 nan 8.370 nan 0.000 0.525 258 H N -1.830 117.247 119.070 0.012 0.000 3.415 258 H HA -0.175 4.385 4.556 0.008 0.000 0.213 258 H C -0.166 175.179 175.328 0.028 0.000 1.091 258 H CA 0.495 56.564 56.048 0.035 0.000 1.182 258 H CB -1.859 27.914 29.762 0.018 0.000 1.160 258 H HN 0.419 nan 8.280 nan 0.000 0.319 259 S N 0.567 116.361 115.700 0.157 0.000 2.638 259 S HA 0.727 5.202 4.470 0.008 0.000 0.298 259 S C -0.248 174.453 174.600 0.168 0.000 1.111 259 S CA -1.057 57.191 58.200 0.080 0.000 1.027 259 S CB 2.857 66.047 63.200 -0.017 0.000 1.064 259 S HN 0.230 nan 8.310 nan 0.000 0.525 260 L N 1.517 122.799 121.223 0.098 0.000 2.333 260 L HA 0.589 4.934 4.340 0.008 0.000 0.280 260 L C -0.162 176.779 176.870 0.117 0.000 1.004 260 L CA -0.282 54.687 54.840 0.215 0.000 0.820 260 L CB 1.784 44.050 42.059 0.344 0.000 1.247 260 L HN 0.710 nan 8.230 nan 0.000 0.416 261 K N 3.217 123.675 120.400 0.097 0.000 2.316 261 K HA 0.651 4.975 4.320 0.008 0.000 0.251 261 K C -1.453 175.066 176.600 -0.134 0.000 0.934 261 K CA -0.936 55.248 56.287 -0.171 0.000 0.802 261 K CB 2.840 35.047 32.500 -0.488 0.000 1.171 261 K HN 0.243 nan 8.250 nan 0.000 0.426 262 L N 2.308 123.428 121.223 -0.172 0.000 2.317 262 L HA 0.563 4.908 4.340 0.008 0.000 0.281 262 L C -1.900 174.861 176.870 -0.183 0.000 1.024 262 L CA -0.096 54.767 54.840 0.037 0.000 0.810 262 L CB 0.663 42.869 42.059 0.245 0.000 1.240 262 L HN 0.564 nan 8.230 nan 0.000 0.427 263 W N 4.903 126.281 121.300 0.129 0.000 2.647 263 W HA 0.594 5.260 4.660 0.010 0.000 0.328 263 W C -0.375 176.209 176.519 0.108 0.000 1.018 263 W CA -0.626 56.777 57.345 0.097 0.000 1.245 263 W CB 1.119 30.517 29.460 -0.102 0.000 1.356 263 W HN 0.307 nan 8.180 nan 0.000 0.443 264 R N 3.581 124.290 120.500 0.347 0.000 2.340 264 R HA 0.394 4.739 4.340 0.008 0.000 0.300 264 R C 0.952 177.423 176.300 0.286 0.000 1.069 264 R CA -0.440 55.812 56.100 0.253 0.000 0.984 264 R CB 0.999 31.414 30.300 0.191 0.000 1.003 264 R HN 0.733 nan 8.270 nan 0.000 0.459 265 I N -0.406 120.309 120.570 0.241 0.000 3.936 265 I HA 0.160 4.335 4.170 0.008 0.000 0.330 265 I C 0.370 176.611 176.117 0.206 0.000 1.509 265 I CA -0.398 61.060 61.300 0.263 0.000 1.126 265 I CB 0.160 38.343 38.000 0.306 0.000 1.115 265 I HN 0.451 nan 8.210 nan 0.000 0.424 266 N N 1.371 120.169 118.700 0.163 0.000 2.238 266 N HA 0.044 4.789 4.740 0.008 0.000 0.222 266 N C 0.296 175.872 175.510 0.110 0.000 1.133 266 N CA 0.020 53.145 53.050 0.126 0.000 0.854 266 N CB -0.165 38.379 38.487 0.095 0.000 1.041 266 N HN 0.446 nan 8.380 nan 0.000 0.510 267 S N 0.132 115.908 115.700 0.127 0.000 2.589 267 S HA 0.165 4.640 4.470 0.008 0.000 0.265 267 S C 1.161 175.815 174.600 0.090 0.000 1.342 267 S CA -0.498 57.766 58.200 0.107 0.000 1.005 267 S CB 1.611 64.885 63.200 0.124 0.000 0.909 267 S HN 0.081 nan 8.310 nan 0.000 0.555 268 K N 0.686 121.128 120.400 0.071 0.000 2.057 268 K HA -0.157 4.168 4.320 0.008 0.000 0.207 268 K C 2.467 179.102 176.600 0.059 0.000 1.049 268 K CA 1.523 57.845 56.287 0.059 0.000 0.931 268 K CB -0.316 32.212 32.500 0.045 0.000 0.714 268 K HN 0.734 nan 8.250 nan 0.000 0.440 269 R N 0.450 120.984 120.500 0.057 0.000 2.083 269 R HA -0.113 4.232 4.340 0.008 0.000 0.237 269 R C 2.185 178.518 176.300 0.055 0.000 1.137 269 R CA 1.445 57.571 56.100 0.043 0.000 0.951 269 R CB -0.021 30.302 30.300 0.038 0.000 0.851 269 R HN 0.063 nan 8.270 nan 0.000 0.434 270 M N 0.058 119.710 119.600 0.086 0.000 2.236 270 M HA -0.044 4.441 4.480 0.008 0.000 0.266 270 M C 2.219 178.586 176.300 0.112 0.000 1.070 270 M CA 1.384 56.748 55.300 0.107 0.000 1.137 270 M CB -0.488 32.213 32.600 0.168 0.000 1.378 270 M HN 0.270 nan 8.290 nan 0.000 0.426 271 M N -0.462 119.202 119.600 0.107 0.000 2.229 271 M HA -0.202 4.283 4.480 0.008 0.000 0.264 271 M C 1.909 178.267 176.300 0.097 0.000 1.063 271 M CA 1.218 56.580 55.300 0.104 0.000 1.114 271 M CB -0.735 31.919 32.600 0.090 0.000 1.387 271 M HN 0.392 nan 8.290 nan 0.000 0.420 272 N N 0.826 119.575 118.700 0.083 0.000 2.216 272 N HA -0.085 4.660 4.740 0.008 0.000 0.183 272 N C 1.694 177.263 175.510 0.098 0.000 1.017 272 N CA 1.269 54.366 53.050 0.079 0.000 0.861 272 N CB 0.156 38.676 38.487 0.055 0.000 0.986 272 N HN 0.279 nan 8.380 nan 0.000 0.428 273 A N 1.457 124.331 122.820 0.089 0.000 1.898 273 A HA -0.047 4.278 4.320 0.008 0.000 0.216 273 A C 2.234 179.917 177.584 0.166 0.000 1.181 273 A CA 0.784 52.890 52.037 0.115 0.000 0.620 273 A CB -0.567 18.467 19.000 0.057 0.000 0.819 273 A HN 0.339 nan 8.150 nan 0.000 0.442 274 I N -0.308 120.337 120.570 0.126 0.000 2.226 274 I HA -0.271 3.904 4.170 0.008 0.000 0.245 274 I C 2.544 178.767 176.117 0.176 0.000 1.100 274 I CA 1.865 63.233 61.300 0.114 0.000 1.374 274 I CB -0.221 37.854 38.000 0.126 0.000 1.057 274 I HN 0.375 nan 8.210 nan 0.000 0.413 275 K N 0.857 121.369 120.400 0.187 0.000 2.097 275 K HA -0.195 4.130 4.320 0.008 0.000 0.205 275 K C 1.947 178.674 176.600 0.211 0.000 1.050 275 K CA 1.337 57.750 56.287 0.209 0.000 0.938 275 K CB 0.046 32.627 32.500 0.136 0.000 0.718 275 K HN 0.207 nan 8.250 nan 0.000 0.442 276 E N 0.750 121.073 120.200 0.205 0.000 2.150 276 E HA -0.123 4.232 4.350 0.008 0.000 0.193 276 E C 2.050 178.816 176.600 0.275 0.000 0.985 276 E CA 1.328 57.890 56.400 0.269 0.000 0.814 276 E CB -0.134 29.750 29.700 0.308 0.000 0.752 276 E HN 0.473 nan 8.360 nan 0.000 0.466 277 S N 0.065 115.818 115.700 0.088 0.000 2.383 277 S HA -0.198 4.277 4.470 0.008 0.000 0.229 277 S C 2.002 176.402 174.600 -0.332 0.000 1.030 277 S CA 0.913 58.810 58.200 -0.505 0.000 1.002 277 S CB -0.586 62.238 63.200 -0.627 0.000 0.829 277 S HN 0.213 nan 8.310 nan 0.000 0.467 278 Y N 1.759 122.026 120.300 -0.056 0.000 2.373 278 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 278 Y C 2.257 178.165 175.900 0.014 0.000 1.129 278 Y CA 0.902 58.988 58.100 -0.024 0.000 1.226 278 Y CB -0.437 38.016 38.460 -0.011 0.000 1.000 278 Y HN 0.337 nan 8.280 nan 0.000 0.549 279 D N -1.414 119.104 120.400 0.198 0.000 2.347 279 D HA -0.138 4.507 4.640 0.008 0.000 0.213 279 D C -0.305 176.086 176.300 0.153 0.000 0.985 279 D CA 0.119 54.215 54.000 0.160 0.000 0.879 279 D CB -0.231 40.663 40.800 0.157 0.000 0.919 279 D HN 0.190 nan 8.370 nan 0.000 0.526 280 Y N 1.321 121.631 120.300 0.016 0.000 2.393 280 Y HA 0.352 4.906 4.550 0.008 0.000 0.338 280 Y C -0.545 175.354 175.900 -0.003 0.000 1.029 280 Y CA -0.512 57.601 58.100 0.023 0.000 1.239 280 Y CB 0.247 38.673 38.460 -0.056 0.000 1.170 280 Y HN -0.213 nan 8.280 nan 0.000 0.515 281 N N 8.624 126.979 118.700 -0.576 0.000 2.549 281 N HA 0.298 5.043 4.740 0.008 0.000 0.281 281 N C -2.433 172.710 175.510 -0.611 0.000 1.084 281 N CA -2.358 50.430 53.050 -0.437 0.000 0.862 281 N CB 2.012 40.386 38.487 -0.189 0.000 1.333 281 N HN 0.329 nan 8.380 nan 0.000 0.523 282 P HA -0.060 nan 4.420 nan 0.000 0.225 282 P C 0.124 177.325 177.300 -0.166 0.000 1.148 282 P CA 1.021 63.908 63.100 -0.354 0.000 0.779 282 P CB 0.441 32.123 31.700 -0.031 0.000 0.780 283 N N -0.096 118.521 118.700 -0.137 0.000 2.459 283 N HA -0.034 4.711 4.740 0.008 0.000 0.181 283 N C 1.282 176.746 175.510 -0.078 0.000 1.046 283 N CA 0.492 53.495 53.050 -0.078 0.000 0.904 283 N CB -0.015 38.439 38.487 -0.054 0.000 0.964 283 N HN 0.067 nan 8.380 nan 0.000 0.444 284 K N -0.122 120.209 120.400 -0.116 0.000 2.387 284 K HA 0.201 4.526 4.320 0.008 0.000 0.203 284 K C 0.090 176.643 176.600 -0.077 0.000 1.030 284 K CA 0.178 56.415 56.287 -0.083 0.000 1.099 284 K CB 1.206 33.660 32.500 -0.077 0.000 0.863 284 K HN 0.001 nan 8.250 nan 0.000 0.529 285 T N -0.884 113.614 114.554 -0.094 0.000 2.816 285 T HA 0.314 4.669 4.350 0.008 0.000 0.299 285 T C -0.271 174.422 174.700 -0.012 0.000 1.230 285 T CA -0.516 61.555 62.100 -0.047 0.000 1.007 285 T CB 1.212 70.053 68.868 -0.045 0.000 1.289 285 T HN 0.021 nan 8.240 nan 0.000 0.508 286 N N -0.218 118.497 118.700 0.025 0.000 2.356 286 N HA 0.169 4.914 4.740 0.008 0.000 0.178 286 N C 0.591 176.152 175.510 0.084 0.000 1.075 286 N CA -0.238 52.838 53.050 0.044 0.000 0.889 286 N CB 0.247 38.752 38.487 0.031 0.000 0.999 286 N HN 0.481 nan 8.380 nan 0.000 0.464 287 R N 1.893 122.467 120.500 0.124 0.000 2.531 287 R HA 0.365 4.710 4.340 0.008 0.000 0.273 287 R C -2.604 173.843 176.300 0.245 0.000 1.070 287 R CA -1.470 54.715 56.100 0.142 0.000 1.112 287 R CB -0.229 30.152 30.300 0.135 0.000 1.049 287 R HN -0.108 nan 8.270 nan 0.000 0.508 288 P HA 0.059 nan 4.420 nan 0.000 0.276 288 P C -1.055 176.210 177.300 -0.058 0.000 1.244 288 P CA -0.456 62.708 63.100 0.106 0.000 0.801 288 P CB 0.491 32.202 31.700 0.018 0.000 1.006 289 F N 2.250 121.900 119.950 -0.501 0.000 2.438 289 F HA 0.229 4.765 4.527 0.015 0.000 0.356 289 F C 0.109 175.707 175.800 -0.337 0.000 1.099 289 F CA -0.630 56.958 58.000 -0.686 0.000 1.185 289 F CB 0.134 38.451 39.000 -1.138 0.000 1.115 289 F HN 0.059 nan 8.300 nan 0.000 0.526 290 I N 5.499 125.397 120.570 -1.120 0.000 2.325 290 I HA 0.159 4.334 4.170 0.008 0.000 0.291 290 I C 0.276 175.936 176.117 -0.761 0.000 1.019 290 I CA -0.350 60.539 61.300 -0.685 0.000 1.302 290 I CB 0.549 38.239 38.000 -0.516 0.000 1.401 290 I HN 0.489 nan 8.210 nan 0.000 0.485 291 S N 6.096 121.544 115.700 -0.419 0.000 2.586 291 S HA 0.300 4.775 4.470 0.008 0.000 0.274 291 S C 0.132 174.549 174.600 -0.304 0.000 1.281 291 S CA -0.806 57.208 58.200 -0.311 0.000 1.035 291 S CB 0.947 63.988 63.200 -0.266 0.000 0.962 291 S HN 0.401 nan 8.310 nan 0.000 0.512 292 Q N 1.706 121.336 119.800 -0.283 0.000 2.332 292 Q HA 0.241 4.586 4.340 0.008 0.000 0.263 292 Q C -0.729 175.059 176.000 -0.354 0.000 0.979 292 Q CA 0.055 55.686 55.803 -0.287 0.000 0.885 292 Q CB 0.301 28.884 28.738 -0.258 0.000 1.218 292 Q HN 0.288 nan 8.270 nan 0.000 0.405 293 K N 2.467 122.664 120.400 -0.338 0.000 2.292 293 K HA 0.367 4.692 4.320 0.008 0.000 0.270 293 K C -0.442 175.903 176.600 -0.426 0.000 1.062 293 K CA -0.222 55.816 56.287 -0.416 0.000 0.916 293 K CB 0.702 32.906 32.500 -0.493 0.000 1.166 293 K HN 0.401 nan 8.250 nan 0.000 0.458 294 I N 4.601 124.979 120.570 -0.320 0.000 2.306 294 I HA 0.132 4.307 4.170 0.008 0.000 0.288 294 I C 0.279 176.537 176.117 0.235 0.000 1.036 294 I CA -0.413 60.846 61.300 -0.068 0.000 1.221 294 I CB 0.864 38.784 38.000 -0.134 0.000 1.385 294 I HN 0.576 nan 8.210 nan 0.000 0.472 295 H N 5.394 124.470 119.070 0.011 0.000 2.549 295 H HA 0.336 4.897 4.556 0.008 0.000 0.279 295 H C -0.906 173.989 175.328 -0.722 0.000 1.018 295 H CA -0.070 55.787 56.048 -0.317 0.000 1.175 295 H CB 0.112 29.554 29.762 -0.534 0.000 1.485 295 H HN 0.281 nan 8.280 nan 0.000 0.543 296 F N 1.858 122.035 119.950 0.378 0.000 2.671 296 F HA 0.330 4.862 4.527 0.008 0.000 0.332 296 F C -2.305 173.511 175.800 0.026 0.000 1.189 296 F CA -2.569 55.515 58.000 0.140 0.000 0.988 296 F CB 1.801 40.858 39.000 0.096 0.000 1.258 296 F HN -0.131 nan 8.300 nan 0.000 0.471 297 P HA 0.108 nan 4.420 nan 0.000 0.272 297 P C -0.018 177.177 177.300 -0.175 0.000 1.230 297 P CA -0.065 62.648 63.100 -0.644 0.000 0.788 297 P CB 1.426 32.425 31.700 -1.169 0.000 0.949 298 D N -0.521 119.823 120.400 -0.092 0.000 2.349 298 D HA 0.104 4.749 4.640 0.008 0.000 0.215 298 D C 0.101 176.489 176.300 0.147 0.000 1.016 298 D CA 0.970 55.011 54.000 0.068 0.000 0.870 298 D CB 0.099 40.977 40.800 0.130 0.000 0.917 298 D HN 0.296 nan 8.370 nan 0.000 0.524 299 F N 0.047 119.928 119.950 -0.116 0.000 2.725 299 F HA 0.341 4.872 4.527 0.008 0.000 0.309 299 F C -1.826 173.895 175.800 -0.133 0.000 1.132 299 F CA -0.824 57.137 58.000 -0.066 0.000 0.957 299 F CB 1.639 40.649 39.000 0.016 0.000 1.286 299 F HN -0.359 nan 8.300 nan 0.000 0.440 300 S N 2.807 117.773 115.700 -1.223 0.000 2.536 300 S HA 0.746 5.221 4.470 0.008 0.000 0.271 300 S C -1.569 172.421 174.600 -1.017 0.000 1.134 300 S CA -0.178 57.506 58.200 -0.860 0.000 0.897 300 S CB 1.844 64.740 63.200 -0.507 0.000 1.094 300 S HN 1.054 nan 8.310 nan 0.000 0.473 301 T N 2.359 116.568 114.554 -0.575 0.000 2.916 301 T HA 0.563 4.918 4.350 0.008 0.000 0.305 301 T C -0.603 173.944 174.700 -0.254 0.000 1.119 301 T CA -0.536 61.328 62.100 -0.393 0.000 1.008 301 T CB 1.282 69.978 68.868 -0.286 0.000 1.129 301 T HN 0.649 nan 8.240 nan 0.000 0.480 302 R N 2.002 122.378 120.500 -0.206 0.000 2.629 302 R HA 0.247 4.592 4.340 0.008 0.000 0.386 302 R C -0.246 175.966 176.300 -0.147 0.000 1.071 302 R CA -0.225 55.799 56.100 -0.127 0.000 1.104 302 R CB 0.438 30.688 30.300 -0.083 0.000 1.370 302 R HN 0.448 nan 8.270 nan 0.000 0.574 303 D N 0.161 120.421 120.400 -0.233 0.000 2.369 303 D HA 0.093 4.738 4.640 0.008 0.000 0.211 303 D C 1.401 177.503 176.300 -0.330 0.000 1.077 303 D CA 0.340 54.204 54.000 -0.227 0.000 0.842 303 D CB 0.653 41.333 40.800 -0.201 0.000 0.947 303 D HN 0.132 nan 8.370 nan 0.000 0.509 304 I N -0.090 120.195 120.570 -0.476 0.000 2.729 304 I HA 0.013 4.188 4.170 0.008 0.000 0.256 304 I C 0.856 176.563 176.117 -0.683 0.000 1.115 304 I CA 0.909 61.772 61.300 -0.728 0.000 1.446 304 I CB -0.353 36.924 38.000 -1.205 0.000 1.176 304 I HN 0.001 nan 8.210 nan 0.000 0.446 305 H N 0.569 119.520 119.070 -0.198 0.000 2.797 305 H HA 0.506 5.067 4.556 0.008 0.000 0.362 305 H C 0.034 175.272 175.328 -0.150 0.000 1.183 305 H CA -0.575 55.380 56.048 -0.155 0.000 1.197 305 H CB 2.017 31.700 29.762 -0.131 0.000 1.835 305 H HN -0.066 nan 8.280 nan 0.000 0.567 306 R N 0.518 120.980 120.500 -0.063 0.000 2.662 306 R HA 0.215 4.560 4.340 0.008 0.000 0.396 306 R C -0.043 175.980 176.300 -0.461 0.000 1.096 306 R CA -0.138 55.880 56.100 -0.137 0.000 1.081 306 R CB 0.461 30.721 30.300 -0.066 0.000 1.382 306 R HN 0.432 nan 8.270 nan 0.000 0.580 307 N N -0.866 117.408 118.700 -0.710 0.000 3.364 307 N HA 0.101 4.846 4.740 0.008 0.000 0.294 307 N C -1.409 173.779 175.510 -0.537 0.000 1.562 307 N CA -0.658 51.871 53.050 -0.868 0.000 0.862 307 N CB 0.740 38.975 38.487 -0.421 0.000 1.691 307 N HN -0.203 nan 8.380 nan 0.000 0.572 308 Y N 0.606 120.688 120.300 -0.364 0.000 2.717 308 Y HA 0.068 4.623 4.550 0.009 0.000 0.330 308 Y C 0.496 176.278 175.900 -0.196 0.000 1.217 308 Y CA -0.205 57.754 58.100 -0.236 0.000 1.506 308 Y CB -0.114 38.141 38.460 -0.343 0.000 1.268 308 Y HN 0.016 nan 8.280 nan 0.000 0.561 309 V N 5.412 125.331 119.914 0.009 0.000 2.348 309 V HA 0.138 4.263 4.120 0.008 0.000 0.270 309 V C 0.420 176.489 176.094 -0.042 0.000 1.037 309 V CA -0.574 61.686 62.300 -0.067 0.000 0.872 309 V CB 1.240 33.078 31.823 0.025 0.000 1.002 309 V HN 0.806 nan 8.190 nan 0.000 0.464 310 D N 1.936 122.316 120.400 -0.034 0.000 2.469 310 D HA 0.141 4.786 4.640 0.008 0.000 0.213 310 D C 0.035 176.270 176.300 -0.108 0.000 1.135 310 D CA -0.057 53.936 54.000 -0.012 0.000 0.834 310 D CB 0.701 41.575 40.800 0.125 0.000 1.009 310 D HN 0.418 nan 8.370 nan 0.000 0.507 311 C N 0.429 119.662 119.300 -0.111 0.000 3.113 311 C HA 0.714 5.179 4.460 0.008 0.000 0.376 311 C C -1.608 173.304 174.990 -0.129 0.000 1.077 311 C CA -0.551 58.312 59.018 -0.257 0.000 1.253 311 C CB 0.875 28.322 27.740 -0.489 0.000 1.637 311 C HN 0.104 nan 8.230 nan 0.000 0.535 312 V N 5.445 125.278 119.914 -0.135 0.000 2.971 312 V HA 0.964 5.089 4.120 0.008 0.000 0.309 312 V C -1.133 174.971 176.094 0.018 0.000 1.130 312 V CA -0.298 62.023 62.300 0.035 0.000 0.964 312 V CB 2.146 33.987 31.823 0.030 0.000 1.029 312 V HN 1.078 nan 8.190 nan 0.000 0.427 313 R N 3.830 124.404 120.500 0.124 0.000 2.604 313 R HA 0.507 4.852 4.340 0.008 0.000 0.270 313 R C -2.082 174.238 176.300 0.034 0.000 1.052 313 R CA -0.444 55.751 56.100 0.158 0.000 0.902 313 R CB 1.345 31.877 30.300 0.387 0.000 1.233 313 R HN 0.732 nan 8.270 nan 0.000 0.455 314 W N 4.260 125.596 121.300 0.060 0.000 2.202 314 W HA 0.348 5.013 4.660 0.009 0.000 0.332 314 W C -0.189 176.340 176.519 0.016 0.000 1.263 314 W CA -0.208 57.133 57.345 -0.006 0.000 1.223 314 W CB 0.678 30.136 29.460 -0.004 0.000 1.128 314 W HN 0.338 nan 8.180 nan 0.000 0.573 315 L N 4.572 125.931 121.223 0.226 0.000 2.433 315 L HA 0.573 4.918 4.340 0.008 0.000 0.256 315 L C 0.560 177.517 176.870 0.146 0.000 1.063 315 L CA 0.591 55.523 54.840 0.154 0.000 0.922 315 L CB 0.207 42.319 42.059 0.089 0.000 1.238 315 L HN 0.767 nan 8.230 nan 0.000 0.466 316 G N 3.234 112.123 108.800 0.148 0.000 2.565 316 G HA2 -0.361 3.604 3.960 0.008 0.000 0.295 316 G HA3 -0.361 3.604 3.960 0.008 0.000 0.295 316 G C 0.472 175.460 174.900 0.148 0.000 1.165 316 G CA 0.521 45.679 45.100 0.097 0.000 0.977 316 G HN 0.493 nan 8.290 nan 0.000 0.546 317 D N 1.229 121.697 120.400 0.114 0.000 2.339 317 D HA 0.319 4.964 4.640 0.008 0.000 0.217 317 D C 1.331 177.730 176.300 0.165 0.000 1.050 317 D CA 0.283 54.380 54.000 0.160 0.000 0.856 317 D CB 0.123 40.957 40.800 0.057 0.000 0.922 317 D HN 0.400 nan 8.370 nan 0.000 0.518 318 L N 0.171 121.438 121.223 0.073 0.000 2.376 318 L HA 0.441 4.786 4.340 0.008 0.000 0.267 318 L C 0.073 176.761 176.870 -0.303 0.000 1.035 318 L CA -0.938 53.818 54.840 -0.141 0.000 0.800 318 L CB 1.437 43.434 42.059 -0.103 0.000 1.290 318 L HN -0.248 nan 8.230 nan 0.000 0.462 319 I N 1.772 121.943 120.570 -0.664 0.000 2.509 319 I HA 0.424 4.599 4.170 0.008 0.000 0.293 319 I C -0.450 175.371 176.117 -0.493 0.000 1.020 319 I CA -0.391 60.409 61.300 -0.833 0.000 1.088 319 I CB 2.000 39.047 38.000 -1.589 0.000 1.267 319 I HN 0.379 nan 8.210 nan 0.000 0.430 320 L N 5.258 126.367 121.223 -0.190 0.000 2.313 320 L HA 0.565 4.910 4.340 0.008 0.000 0.283 320 L C -0.014 177.002 176.870 0.243 0.000 1.013 320 L CA -0.230 54.606 54.840 -0.006 0.000 0.816 320 L CB 1.784 43.828 42.059 -0.025 0.000 1.236 320 L HN 0.752 nan 8.230 nan 0.000 0.419 321 S N 2.126 118.046 115.700 0.368 0.000 2.564 321 S HA 0.780 5.255 4.470 0.008 0.000 0.274 321 S C -1.134 173.736 174.600 0.449 0.000 1.124 321 S CA -1.030 57.472 58.200 0.504 0.000 0.869 321 S CB 2.501 66.067 63.200 0.610 0.000 1.105 321 S HN 0.636 nan 8.310 nan 0.000 0.472 322 K N -0.293 120.251 120.400 0.240 0.000 2.443 322 K HA 0.830 5.155 4.320 0.008 0.000 0.251 322 K C -0.401 175.965 176.600 -0.390 0.000 0.972 322 K CA -0.694 55.586 56.287 -0.013 0.000 0.833 322 K CB 2.012 34.669 32.500 0.261 0.000 1.317 322 K HN 0.551 nan 8.250 nan 0.000 0.441 323 S N -0.322 115.105 115.700 -0.456 0.000 2.786 323 S HA 0.376 4.851 4.470 0.008 0.000 0.302 323 S C -0.057 174.519 174.600 -0.041 0.000 1.080 323 S CA -0.610 57.417 58.200 -0.288 0.000 0.925 323 S CB 0.625 63.606 63.200 -0.365 0.000 1.325 323 S HN 0.871 nan 8.310 nan 0.000 0.576 324 C N 0.923 120.216 119.300 -0.013 0.000 2.306 324 C HA 0.627 5.092 4.460 0.008 0.000 0.341 324 C C 0.434 175.425 174.990 0.001 0.000 1.381 324 C CA -0.630 58.421 59.018 0.055 0.000 1.784 324 C CB -2.244 25.556 27.740 0.101 0.000 2.555 324 C HN 0.754 nan 8.230 nan 0.000 0.565 325 E N 0.690 120.872 120.200 -0.030 0.000 2.651 325 E HA 0.131 4.486 4.350 0.008 0.000 0.208 325 E C -0.265 176.249 176.600 -0.144 0.000 0.997 325 E CA -0.400 55.959 56.400 -0.068 0.000 1.020 325 E CB 0.010 29.674 29.700 -0.060 0.000 1.052 325 E HN 0.497 nan 8.360 nan 0.000 0.465 326 N N 0.708 119.289 118.700 -0.198 0.000 2.754 326 N HA -0.179 4.566 4.740 0.008 0.000 0.248 326 N C -1.067 173.820 175.510 -1.038 0.000 1.093 326 N CA 1.200 53.859 53.050 -0.652 0.000 0.699 326 N CB -1.189 37.070 38.487 -0.381 0.000 1.016 326 N HN 0.367 nan 8.380 nan 0.000 0.552 327 A N -0.127 122.351 122.820 -0.571 0.000 2.540 327 A HA 0.715 5.039 4.320 0.008 0.000 0.297 327 A C -0.407 177.239 177.584 0.103 0.000 1.056 327 A CA -0.621 51.265 52.037 -0.251 0.000 0.700 327 A CB 1.324 20.240 19.000 -0.139 0.000 1.280 327 A HN 0.138 nan 8.150 nan 0.000 0.398 328 I N 2.272 122.922 120.570 0.133 0.000 2.331 328 I HA 0.404 4.579 4.170 0.008 0.000 0.292 328 I C -0.458 175.548 176.117 -0.185 0.000 0.998 328 I CA -0.744 60.553 61.300 -0.004 0.000 1.267 328 I CB 1.685 39.557 38.000 -0.214 0.000 1.386 328 I HN 0.347 nan 8.210 nan 0.000 0.476 329 V N 6.040 125.944 119.914 -0.016 0.000 2.435 329 V HA 0.227 4.352 4.120 0.008 0.000 0.290 329 V C -0.229 175.833 176.094 -0.053 0.000 1.030 329 V CA -0.610 61.630 62.300 -0.100 0.000 0.881 329 V CB 1.756 33.539 31.823 -0.067 0.000 0.983 329 V HN 0.847 nan 8.190 nan 0.000 0.445 330 C N 8.322 127.491 119.300 -0.218 0.000 2.273 330 C HA 0.827 5.292 4.460 0.008 0.000 0.328 330 C C -0.501 174.505 174.990 0.027 0.000 1.275 330 C CA -0.558 58.369 59.018 -0.152 0.000 1.704 330 C CB -0.690 26.894 27.740 -0.259 0.000 2.326 330 C HN 0.982 nan 8.230 nan 0.000 0.517 331 W N 5.145 126.356 121.300 -0.148 0.000 2.988 331 W HA 0.666 5.331 4.660 0.009 0.000 0.355 331 W C -1.899 174.552 176.519 -0.114 0.000 1.233 331 W CA -0.931 56.337 57.345 -0.129 0.000 1.176 331 W CB 0.867 30.243 29.460 -0.141 0.000 1.477 331 W HN 0.742 nan 8.180 nan 0.000 0.582 332 K N 0.201 120.688 120.400 0.146 0.000 2.508 332 K HA 0.623 4.948 4.320 0.008 0.000 0.260 332 K C -3.132 173.549 176.600 0.134 0.000 0.949 332 K CA -1.926 54.291 56.287 -0.116 0.000 0.834 332 K CB 2.501 34.936 32.500 -0.109 0.000 1.365 332 K HN -0.110 nan 8.250 nan 0.000 0.437 333 P HA 0.134 nan 4.420 nan 0.000 0.268 333 P C 0.139 177.341 177.300 -0.163 0.000 1.205 333 P CA 1.173 64.050 63.100 -0.373 0.000 0.771 333 P CB 0.741 31.805 31.700 -1.060 0.000 0.858 334 G N 1.595 110.370 108.800 -0.041 0.000 2.725 334 G HA2 -0.194 3.770 3.960 0.008 0.000 0.220 334 G HA3 -0.194 3.770 3.960 0.008 0.000 0.220 334 G C -0.744 174.172 174.900 0.026 0.000 1.357 334 G CA -0.678 44.428 45.100 0.011 0.000 0.866 334 G HN 0.545 nan 8.290 nan 0.000 0.548 335 K N -0.845 119.567 120.400 0.020 0.000 2.117 335 K HA 0.507 4.832 4.320 0.008 0.000 0.240 335 K C 1.779 178.385 176.600 0.010 0.000 1.031 335 K CA -0.190 56.107 56.287 0.017 0.000 0.909 335 K CB 0.699 33.208 32.500 0.015 0.000 1.097 335 K HN 0.526 nan 8.250 nan 0.000 0.492 336 M N 1.231 120.836 119.600 0.009 0.000 2.106 336 M HA -0.183 4.302 4.480 0.008 0.000 0.259 336 M C 0.948 177.251 176.300 0.005 0.000 1.068 336 M CA 1.933 57.237 55.300 0.007 0.000 1.100 336 M CB 0.062 32.665 32.600 0.006 0.000 1.351 336 M HN 0.447 nan 8.290 nan 0.000 0.404 337 E N 0.372 120.575 120.200 0.005 0.000 2.465 337 E HA 0.061 4.416 4.350 0.008 0.000 0.191 337 E C -0.481 176.120 176.600 0.003 0.000 1.053 337 E CA 0.083 56.486 56.400 0.005 0.000 0.869 337 E CB -0.244 29.460 29.700 0.006 0.000 0.977 337 E HN 0.504 nan 8.360 nan 0.000 0.483 338 D N 2.019 122.418 120.400 -0.000 0.000 2.348 338 D HA 0.010 4.655 4.640 0.008 0.000 0.253 338 D C 0.020 176.314 176.300 -0.010 0.000 1.161 338 D CA 0.054 54.052 54.000 -0.004 0.000 0.876 338 D CB 0.870 41.666 40.800 -0.006 0.000 1.160 338 D HN -0.091 nan 8.370 nan 0.000 0.459 339 D N 1.986 122.382 120.400 -0.005 0.000 2.390 339 D HA -0.059 4.586 4.640 0.008 0.000 0.249 339 D C 1.180 177.472 176.300 -0.012 0.000 1.144 339 D CA -0.437 53.559 54.000 -0.006 0.000 0.880 339 D CB 0.901 41.701 40.800 -0.001 0.000 1.182 339 D HN 0.226 nan 8.370 nan 0.000 0.451 340 I N 3.072 123.634 120.570 -0.012 0.000 2.423 340 I HA -0.234 3.941 4.170 0.008 0.000 0.254 340 I C 1.114 177.230 176.117 -0.002 0.000 1.151 340 I CA 1.386 62.679 61.300 -0.011 0.000 1.421 340 I CB 0.087 38.102 38.000 0.024 0.000 1.079 340 I HN 0.342 nan 8.210 nan 0.000 0.431 341 D N 0.216 120.615 120.400 -0.002 0.000 2.340 341 D HA -0.005 4.640 4.640 0.008 0.000 0.220 341 D C 1.552 177.862 176.300 0.016 0.000 1.039 341 D CA 0.496 54.500 54.000 0.007 0.000 0.866 341 D CB 0.078 40.878 40.800 0.000 0.000 0.913 341 D HN 0.428 nan 8.370 nan 0.000 0.523 342 K N 0.034 120.441 120.400 0.012 0.000 2.358 342 K HA 0.149 4.473 4.320 0.008 0.000 0.200 342 K C 0.422 177.036 176.600 0.024 0.000 1.030 342 K CA -0.319 55.979 56.287 0.018 0.000 1.097 342 K CB 1.371 33.878 32.500 0.013 0.000 0.862 342 K HN -0.024 nan 8.250 nan 0.000 0.534 343 I N 2.890 123.472 120.570 0.020 0.000 2.618 343 I HA -0.008 4.167 4.170 0.008 0.000 0.284 343 I C 0.360 176.522 176.117 0.076 0.000 1.146 343 I CA 0.516 61.836 61.300 0.032 0.000 1.425 343 I CB 0.375 38.358 38.000 -0.027 0.000 1.383 343 I HN 0.004 nan 8.210 nan 0.000 0.562 344 K N 7.466 127.923 120.400 0.095 0.000 2.139 344 K HA 0.377 4.702 4.320 0.008 0.000 0.243 344 K C -1.747 174.932 176.600 0.131 0.000 0.983 344 K CA -1.395 54.948 56.287 0.094 0.000 0.890 344 K CB 0.661 33.199 32.500 0.062 0.000 1.090 344 K HN 0.184 nan 8.250 nan 0.000 0.445 345 P HA -0.157 nan 4.420 nan 0.000 0.220 345 P C 0.671 177.995 177.300 0.039 0.000 1.148 345 P CA 1.114 64.258 63.100 0.072 0.000 0.803 345 P CB 0.205 31.928 31.700 0.038 0.000 0.782 346 S N -1.719 114.004 115.700 0.038 0.000 2.603 346 S HA 0.022 4.497 4.470 0.008 0.000 0.220 346 S C 0.784 175.410 174.600 0.043 0.000 0.967 346 S CA -0.208 58.001 58.200 0.013 0.000 0.920 346 S CB -0.878 62.326 63.200 0.007 0.000 0.773 346 S HN -0.006 nan 8.310 nan 0.000 0.529 347 E N 2.832 123.109 120.200 0.129 0.000 2.480 347 E HA 0.090 4.445 4.350 0.008 0.000 0.258 347 E C 0.857 177.556 176.600 0.165 0.000 0.984 347 E CA 0.446 56.966 56.400 0.199 0.000 0.930 347 E CB 0.571 30.485 29.700 0.357 0.000 0.936 347 E HN 0.383 nan 8.360 nan 0.000 0.466 348 S N 2.447 118.211 115.700 0.105 0.000 2.523 348 S HA 0.184 4.658 4.470 0.008 0.000 0.217 348 S C 0.206 174.852 174.600 0.078 0.000 0.996 348 S CA -0.359 57.869 58.200 0.047 0.000 0.921 348 S CB -0.063 63.141 63.200 0.008 0.000 0.829 348 S HN 0.459 nan 8.310 nan 0.000 0.495 349 N N 0.768 119.546 118.700 0.131 0.000 2.472 349 N HA 0.653 5.398 4.740 0.008 0.000 0.289 349 N C -1.005 174.606 175.510 0.169 0.000 1.156 349 N CA -0.735 52.377 53.050 0.104 0.000 0.940 349 N CB 2.118 40.646 38.487 0.068 0.000 1.200 349 N HN 0.236 nan 8.380 nan 0.000 0.511 350 V N -2.372 117.605 119.914 0.106 0.000 3.078 350 V HA 0.702 4.827 4.120 0.008 0.000 0.311 350 V C -0.679 175.463 176.094 0.080 0.000 1.138 350 V CA -0.660 61.720 62.300 0.132 0.000 1.007 350 V CB 1.857 33.723 31.823 0.071 0.000 1.045 350 V HN 0.542 nan 8.190 nan 0.000 0.432 351 T N 4.644 119.268 114.554 0.117 0.000 2.809 351 T HA 0.623 4.978 4.350 0.008 0.000 0.284 351 T C -0.523 174.232 174.700 0.090 0.000 0.992 351 T CA -0.213 61.927 62.100 0.067 0.000 0.957 351 T CB 1.045 69.940 68.868 0.045 0.000 0.942 351 T HN 0.603 nan 8.240 nan 0.000 0.439 352 I N 4.747 125.335 120.570 0.031 0.000 2.312 352 I HA 0.219 4.394 4.170 0.008 0.000 0.291 352 I C 0.889 176.999 176.117 -0.013 0.000 1.031 352 I CA -0.458 60.852 61.300 0.016 0.000 1.293 352 I CB 0.727 38.698 38.000 -0.048 0.000 1.403 352 I HN 0.667 nan 8.210 nan 0.000 0.484 353 L N 5.525 126.745 121.223 -0.006 0.000 2.529 353 L HA 0.398 4.743 4.340 0.008 0.000 0.223 353 L C 0.977 177.828 176.870 -0.031 0.000 1.113 353 L CA 0.197 55.028 54.840 -0.014 0.000 0.861 353 L CB 0.043 42.108 42.059 0.011 0.000 1.012 353 L HN 0.848 nan 8.230 nan 0.000 0.461 354 G N -0.278 108.465 108.800 -0.095 0.000 2.340 354 G HA2 0.359 4.324 3.960 0.008 0.000 0.300 354 G HA3 0.359 4.324 3.960 0.008 0.000 0.300 354 G C -1.871 172.838 174.900 -0.317 0.000 1.488 354 G CA -0.833 44.185 45.100 -0.138 0.000 0.878 354 G HN -0.097 nan 8.290 nan 0.000 0.618 355 R N -0.232 120.073 120.500 -0.325 0.000 2.548 355 R HA 0.602 4.946 4.340 0.008 0.000 0.280 355 R C -1.578 174.560 176.300 -0.270 0.000 1.061 355 R CA -0.812 55.045 56.100 -0.404 0.000 0.915 355 R CB 1.111 31.298 30.300 -0.188 0.000 1.210 355 R HN 0.306 nan 8.270 nan 0.000 0.442 356 F N 2.909 122.775 119.950 -0.140 0.000 2.334 356 F HA 0.339 4.870 4.527 0.008 0.000 0.367 356 F C 0.225 176.029 175.800 0.007 0.000 1.115 356 F CA -1.002 56.910 58.000 -0.147 0.000 1.116 356 F CB 0.857 39.386 39.000 -0.784 0.000 1.230 356 F HN 0.265 nan 8.300 nan 0.000 0.484 357 D N 2.502 123.048 120.400 0.242 0.000 2.312 357 D HA 0.443 5.088 4.640 0.008 0.000 0.248 357 D C -0.264 176.135 176.300 0.165 0.000 1.086 357 D CA 0.258 54.265 54.000 0.011 0.000 0.948 357 D CB 1.532 42.321 40.800 -0.018 0.000 1.162 357 D HN 0.491 nan 8.370 nan 0.000 0.446 358 Y N -2.627 117.679 120.300 0.010 0.000 2.905 358 Y HA 0.652 5.207 4.550 0.009 0.000 0.322 358 Y C -1.004 174.838 175.900 -0.096 0.000 1.455 358 Y CA -1.126 56.838 58.100 -0.228 0.000 1.083 358 Y CB 0.645 38.588 38.460 -0.862 0.000 1.473 358 Y HN 0.139 nan 8.280 nan 0.000 0.449 359 S N -0.351 115.451 115.700 0.170 0.000 2.599 359 S HA 0.410 4.885 4.470 0.008 0.000 0.294 359 S C -1.295 173.445 174.600 0.234 0.000 1.094 359 S CA -0.928 57.372 58.200 0.168 0.000 0.931 359 S CB 1.567 64.887 63.200 0.201 0.000 1.093 359 S HN 0.710 nan 8.310 nan 0.000 0.488 360 Q N -0.682 119.207 119.800 0.149 0.000 2.460 360 Q HA -0.198 4.146 4.340 0.008 0.000 0.311 360 Q C -0.690 175.415 176.000 0.175 0.000 1.396 360 Q CA 0.382 56.270 55.803 0.142 0.000 0.838 360 Q CB -1.637 27.180 28.738 0.133 0.000 1.140 360 Q HN 0.624 nan 8.270 nan 0.000 0.415 361 C N 0.560 119.973 119.300 0.189 0.000 3.465 361 C HA 0.218 4.683 4.460 0.008 0.000 0.193 361 C C 0.697 175.784 174.990 0.163 0.000 1.515 361 C CA -0.556 58.593 59.018 0.217 0.000 1.340 361 C CB 0.030 28.000 27.740 0.383 0.000 1.928 361 C HN 0.475 nan 8.230 nan 0.000 0.510 362 D N 1.360 121.826 120.400 0.109 0.000 2.354 362 D HA 0.134 4.779 4.640 0.008 0.000 0.209 362 D C 0.899 177.257 176.300 0.097 0.000 1.015 362 D CA 0.509 54.554 54.000 0.075 0.000 0.867 362 D CB 0.361 41.194 40.800 0.054 0.000 0.933 362 D HN 0.769 nan 8.370 nan 0.000 0.520 363 I N -1.553 119.084 120.570 0.113 0.000 2.499 363 I HA 0.345 4.520 4.170 0.008 0.000 0.296 363 I C 0.387 176.623 176.117 0.199 0.000 0.992 363 I CA -1.128 60.240 61.300 0.114 0.000 1.297 363 I CB 1.151 39.175 38.000 0.039 0.000 1.410 363 I HN -0.164 nan 8.210 nan 0.000 0.507 364 W N 4.580 125.945 121.300 0.108 0.000 2.332 364 W HA 0.398 5.063 4.660 0.007 0.000 0.351 364 W C -0.847 175.800 176.519 0.214 0.000 1.195 364 W CA -1.254 56.183 57.345 0.154 0.000 1.334 364 W CB 0.101 29.708 29.460 0.245 0.000 1.206 364 W HN 0.848 nan 8.180 nan 0.000 0.637 365 Y N 1.507 121.991 120.300 0.307 0.000 3.236 365 Y HA -0.166 4.388 4.550 0.008 0.000 0.190 365 Y C -1.092 174.837 175.900 0.049 0.000 1.846 365 Y CA -0.010 58.143 58.100 0.088 0.000 1.379 365 Y CB -1.372 36.930 38.460 -0.264 0.000 1.591 365 Y HN 0.412 nan 8.280 nan 0.000 0.464 366 M N 2.491 122.091 119.600 0.001 0.000 2.106 366 M HA 0.477 4.962 4.480 0.008 0.000 0.288 366 M C -0.424 175.848 176.300 -0.046 0.000 0.941 366 M CA -0.534 54.777 55.300 0.019 0.000 0.934 366 M CB 1.777 34.435 32.600 0.096 0.000 1.551 366 M HN 0.197 nan 8.290 nan 0.000 0.437 367 R N 2.371 122.809 120.500 -0.102 0.000 2.514 367 R HA 0.723 5.068 4.340 0.008 0.000 0.301 367 R C -0.566 175.702 176.300 -0.054 0.000 0.962 367 R CA -0.428 55.562 56.100 -0.184 0.000 0.882 367 R CB 0.942 31.089 30.300 -0.256 0.000 1.143 367 R HN 0.507 nan 8.270 nan 0.000 0.452 368 F N -0.451 119.510 119.950 0.018 0.000 2.370 368 F HA 0.779 5.311 4.527 0.009 0.000 0.319 368 F C 0.308 176.168 175.800 0.100 0.000 1.129 368 F CA -1.004 57.035 58.000 0.066 0.000 1.109 368 F CB 0.936 39.990 39.000 0.089 0.000 1.262 368 F HN 0.464 nan 8.300 nan 0.000 0.534 369 S N 2.016 117.987 115.700 0.451 0.000 2.632 369 S HA 0.806 5.281 4.470 0.008 0.000 0.289 369 S C -1.035 173.916 174.600 0.584 0.000 1.115 369 S CA -1.060 57.383 58.200 0.406 0.000 0.889 369 S CB 1.770 65.133 63.200 0.272 0.000 1.116 369 S HN 0.789 nan 8.310 nan 0.000 0.486 370 M N 1.952 121.884 119.600 0.552 0.000 2.716 370 M HA 0.411 4.896 4.480 0.008 0.000 0.307 370 M C -0.623 175.980 176.300 0.506 0.000 1.223 370 M CA -0.877 54.711 55.300 0.480 0.000 0.871 370 M CB 1.685 34.484 32.600 0.331 0.000 1.739 370 M HN 0.938 nan 8.290 nan 0.000 0.475 371 D N 0.540 120.974 120.400 0.057 0.000 2.369 371 D HA -0.037 4.608 4.640 0.008 0.000 0.241 371 D C 0.672 176.986 176.300 0.024 0.000 1.271 371 D CA -0.203 53.760 54.000 -0.062 0.000 0.942 371 D CB 0.776 41.264 40.800 -0.520 0.000 1.129 371 D HN 0.626 nan 8.370 nan 0.000 0.476 372 F N -0.067 119.566 119.950 -0.529 0.000 2.126 372 F HA -0.119 4.412 4.527 0.007 0.000 0.299 372 F C 1.586 177.050 175.800 -0.561 0.000 1.096 372 F CA 1.149 58.594 58.000 -0.925 0.000 1.255 372 F CB -0.246 37.879 39.000 -1.459 0.000 0.997 372 F HN 0.357 nan 8.300 nan 0.000 0.479 373 W N 0.854 122.043 121.300 -0.184 0.000 3.180 373 W HA 0.152 4.818 4.660 0.010 0.000 0.254 373 W C 0.673 177.105 176.519 -0.145 0.000 1.318 373 W CA 0.644 57.886 57.345 -0.172 0.000 1.608 373 W CB -0.557 28.875 29.460 -0.047 0.000 1.124 373 W HN 0.092 nan 8.180 nan 0.000 0.694 374 Q N -0.431 119.392 119.800 0.039 0.000 2.487 374 Q HA -0.291 4.054 4.340 0.008 0.000 0.279 374 Q C 0.916 176.965 176.000 0.082 0.000 1.228 374 Q CA 0.918 56.762 55.803 0.069 0.000 0.873 374 Q CB -1.734 27.048 28.738 0.074 0.000 1.260 374 Q HN 0.467 nan 8.270 nan 0.000 0.471 375 K N -0.054 120.373 120.400 0.045 0.000 2.314 375 K HA 0.119 4.444 4.320 0.008 0.000 0.198 375 K C 1.123 177.744 176.600 0.035 0.000 1.045 375 K CA 1.137 57.451 56.287 0.044 0.000 0.988 375 K CB 0.276 32.754 32.500 -0.037 0.000 0.783 375 K HN 0.443 nan 8.250 nan 0.000 0.484 376 M N -1.056 118.502 119.600 -0.070 0.000 2.622 376 M HA 0.510 4.995 4.480 0.008 0.000 0.276 376 M C -1.828 174.534 176.300 0.103 0.000 1.265 376 M CA -1.133 54.170 55.300 0.005 0.000 0.850 376 M CB 2.084 34.586 32.600 -0.164 0.000 1.720 376 M HN -0.126 nan 8.290 nan 0.000 0.465 377 L N 1.474 122.864 121.223 0.278 0.000 2.431 377 L HA 0.984 5.329 4.340 0.008 0.000 0.266 377 L C -1.670 175.506 176.870 0.510 0.000 0.978 377 L CA -0.250 54.819 54.840 0.382 0.000 0.822 377 L CB 2.098 44.289 42.059 0.219 0.000 1.310 377 L HN 1.046 nan 8.230 nan 0.000 0.409 378 A N 4.387 127.510 122.820 0.504 0.000 2.386 378 A HA 0.853 5.178 4.320 0.008 0.000 0.311 378 A C -1.883 175.871 177.584 0.282 0.000 1.068 378 A CA -0.489 51.729 52.037 0.302 0.000 0.743 378 A CB 1.781 20.798 19.000 0.029 0.000 1.258 378 A HN 0.642 nan 8.150 nan 0.000 0.429 379 L N 1.550 122.908 121.223 0.226 0.000 2.464 379 L HA 0.787 5.132 4.340 0.008 0.000 0.266 379 L C 0.152 177.066 176.870 0.073 0.000 0.965 379 L CA 0.117 55.063 54.840 0.176 0.000 0.833 379 L CB 1.997 44.152 42.059 0.161 0.000 1.296 379 L HN 0.927 nan 8.230 nan 0.000 0.405 380 G N 2.444 111.265 108.800 0.034 0.000 2.437 380 G HA2 0.501 4.466 3.960 0.008 0.000 0.319 380 G HA3 0.501 4.466 3.960 0.008 0.000 0.319 380 G C -0.699 174.241 174.900 0.067 0.000 1.158 380 G CA -0.482 44.632 45.100 0.022 0.000 0.899 380 G HN 0.873 nan 8.290 nan 0.000 0.502 381 N N -1.493 117.271 118.700 0.107 0.000 2.813 381 N HA 0.121 4.866 4.740 0.008 0.000 0.320 381 N C 1.118 176.684 175.510 0.092 0.000 1.315 381 N CA -0.686 52.447 53.050 0.138 0.000 0.871 381 N CB 0.660 39.303 38.487 0.260 0.000 1.241 381 N HN 0.535 nan 8.380 nan 0.000 0.602 382 Q N -0.901 118.960 119.800 0.103 0.000 2.482 382 Q HA 0.025 4.370 4.340 0.008 0.000 0.209 382 Q C 0.364 176.394 176.000 0.050 0.000 0.961 382 Q CA 1.036 56.883 55.803 0.072 0.000 0.945 382 Q CB -0.268 28.515 28.738 0.074 0.000 1.012 382 Q HN 0.478 nan 8.270 nan 0.000 0.515 383 V N -4.421 115.522 119.914 0.048 0.000 3.176 383 V HA 0.571 4.696 4.120 0.008 0.000 0.332 383 V C 0.902 176.982 176.094 -0.025 0.000 1.414 383 V CA 0.128 62.440 62.300 0.020 0.000 1.133 383 V CB 0.134 31.977 31.823 0.033 0.000 1.088 383 V HN 0.299 nan 8.190 nan 0.000 0.473 384 G N 0.818 109.591 108.800 -0.045 0.000 2.132 384 G HA2 -0.294 3.671 3.960 0.008 0.000 0.234 384 G HA3 -0.294 3.671 3.960 0.008 0.000 0.234 384 G C 0.129 174.932 174.900 -0.162 0.000 0.989 384 G CA 0.458 45.478 45.100 -0.134 0.000 0.676 384 G HN 0.845 nan 8.290 nan 0.000 0.522 385 K N 0.208 120.542 120.400 -0.109 0.000 2.205 385 K HA 0.691 5.015 4.320 0.008 0.000 0.279 385 K C 0.265 176.722 176.600 -0.238 0.000 1.027 385 K CA -0.747 55.423 56.287 -0.196 0.000 0.932 385 K CB 0.419 32.807 32.500 -0.186 0.000 1.032 385 K HN 0.177 nan 8.250 nan 0.000 0.466 386 L N 4.598 125.577 121.223 -0.408 0.000 2.322 386 L HA 0.390 4.735 4.340 0.008 0.000 0.279 386 L C -1.053 175.487 176.870 -0.550 0.000 1.036 386 L CA -0.939 53.658 54.840 -0.406 0.000 0.807 386 L CB 1.002 42.706 42.059 -0.592 0.000 1.226 386 L HN 0.653 nan 8.230 nan 0.000 0.433 387 Y N 1.764 121.833 120.300 -0.386 0.000 2.364 387 Y HA 0.560 5.115 4.550 0.008 0.000 0.340 387 Y C -0.301 175.233 175.900 -0.610 0.000 0.975 387 Y CA -0.857 56.877 58.100 -0.608 0.000 1.089 387 Y CB 2.167 40.103 38.460 -0.873 0.000 1.192 387 Y HN 0.097 nan 8.280 nan 0.000 0.454 388 V N 3.101 122.719 119.914 -0.493 0.000 2.531 388 V HA 0.323 4.448 4.120 0.008 0.000 0.301 388 V C -0.962 174.982 176.094 -0.250 0.000 1.034 388 V CA -1.144 61.046 62.300 -0.183 0.000 0.865 388 V CB 1.379 33.206 31.823 0.006 0.000 0.995 388 V HN 0.719 nan 8.190 nan 0.000 0.424 389 W N 2.085 123.403 121.300 0.030 0.000 2.573 389 W HA 0.390 5.054 4.660 0.008 0.000 0.326 389 W C -0.407 176.123 176.519 0.020 0.000 1.049 389 W CA -0.558 56.736 57.345 -0.084 0.000 1.220 389 W CB 2.008 31.245 29.460 -0.373 0.000 1.373 389 W HN 0.546 nan 8.180 nan 0.000 0.507 390 D N 3.239 123.774 120.400 0.226 0.000 2.347 390 D HA 0.212 4.857 4.640 0.008 0.000 0.235 390 D C 0.393 176.783 176.300 0.151 0.000 1.149 390 D CA -0.010 54.147 54.000 0.261 0.000 0.850 390 D CB 0.803 41.644 40.800 0.067 0.000 1.061 390 D HN 0.284 nan 8.370 nan 0.000 0.487 391 L N 2.714 124.040 121.223 0.171 0.000 2.628 391 L HA 0.204 4.549 4.340 0.008 0.000 0.229 391 L C 0.959 177.892 176.870 0.105 0.000 1.137 391 L CA -0.037 54.866 54.840 0.106 0.000 0.909 391 L CB -0.045 42.076 42.059 0.103 0.000 1.137 391 L HN 0.310 nan 8.230 nan 0.000 0.470 392 E N 2.005 122.282 120.200 0.129 0.000 2.346 392 E HA 0.177 4.532 4.350 0.008 0.000 0.317 392 E C -0.564 176.058 176.600 0.036 0.000 1.404 392 E CA -0.125 56.331 56.400 0.094 0.000 1.534 392 E CB -0.198 29.589 29.700 0.146 0.000 1.309 392 E HN 0.204 nan 8.360 nan 0.000 0.499 393 V N -1.714 118.218 119.914 0.030 0.000 3.181 393 V HA 0.405 4.529 4.120 0.008 0.000 0.308 393 V C 0.798 176.897 176.094 0.009 0.000 1.214 393 V CA -0.903 61.400 62.300 0.004 0.000 1.053 393 V CB 1.999 33.813 31.823 -0.014 0.000 1.069 393 V HN 0.201 nan 8.190 nan 0.000 0.441 394 E N 0.277 120.474 120.200 -0.006 0.000 2.274 394 E HA 0.078 4.433 4.350 0.008 0.000 0.194 394 E C -0.285 176.328 176.600 0.023 0.000 0.996 394 E CA 1.115 57.520 56.400 0.008 0.000 0.840 394 E CB 0.155 29.858 29.700 0.005 0.000 0.772 394 E HN 0.789 nan 8.360 nan 0.000 0.491 395 D N -1.464 118.940 120.400 0.007 0.000 2.661 395 D HA 0.119 4.764 4.640 0.008 0.000 0.228 395 D C -2.161 174.181 176.300 0.070 0.000 1.183 395 D CA -1.603 52.431 54.000 0.055 0.000 0.844 395 D CB 2.087 42.952 40.800 0.108 0.000 1.555 395 D HN -0.312 nan 8.370 nan 0.000 0.453 396 P HA -0.154 nan 4.420 nan 0.000 0.216 396 P C 1.256 178.751 177.300 0.326 0.000 1.150 396 P CA 1.276 64.509 63.100 0.222 0.000 0.837 396 P CB -0.060 31.741 31.700 0.170 0.000 0.786 397 H N -0.391 118.787 119.070 0.181 0.000 2.559 397 H HA 0.108 4.669 4.556 0.008 0.000 0.273 397 H C 0.746 176.203 175.328 0.215 0.000 1.000 397 H CA 0.808 56.984 56.048 0.213 0.000 1.195 397 H CB -0.437 29.385 29.762 0.101 0.000 1.368 397 H HN 0.142 nan 8.280 nan 0.000 0.592 398 K N 0.965 121.221 120.400 -0.239 0.000 2.417 398 K HA 0.318 4.643 4.320 0.008 0.000 0.196 398 K C 0.637 177.222 176.600 -0.025 0.000 1.023 398 K CA 0.146 56.322 56.287 -0.184 0.000 1.122 398 K CB 0.636 32.984 32.500 -0.253 0.000 0.850 398 K HN 0.258 nan 8.250 nan 0.000 0.521 399 A N 1.997 124.839 122.820 0.037 0.000 2.561 399 A HA -0.003 4.322 4.320 0.008 0.000 0.234 399 A C -0.319 177.284 177.584 0.030 0.000 1.055 399 A CA 0.439 52.453 52.037 -0.038 0.000 0.756 399 A CB 0.112 18.865 19.000 -0.411 0.000 0.986 399 A HN 0.201 nan 8.150 nan 0.000 0.505 400 K N 1.305 121.724 120.400 0.031 0.000 2.235 400 K HA 0.421 4.746 4.320 0.008 0.000 0.266 400 K C -0.860 175.733 176.600 -0.012 0.000 0.980 400 K CA -0.358 55.938 56.287 0.015 0.000 0.849 400 K CB 1.656 34.135 32.500 -0.035 0.000 1.098 400 K HN 0.671 nan 8.250 nan 0.000 0.445 401 C N 3.183 122.440 119.300 -0.071 0.000 2.341 401 C HA 0.637 5.102 4.460 0.008 0.000 0.338 401 C C 0.151 175.001 174.990 -0.232 0.000 1.257 401 C CA -0.050 58.776 59.018 -0.322 0.000 1.883 401 C CB -0.087 27.441 27.740 -0.353 0.000 2.334 401 C HN 0.943 nan 8.230 nan 0.000 0.524 402 T N 2.090 116.479 114.554 -0.275 0.000 2.906 402 T HA 0.840 5.195 4.350 0.008 0.000 0.295 402 T C -0.454 174.063 174.700 -0.305 0.000 1.075 402 T CA -0.402 61.578 62.100 -0.200 0.000 1.005 402 T CB 1.644 70.456 68.868 -0.092 0.000 1.136 402 T HN 0.839 nan 8.240 nan 0.000 0.498 403 T N -0.007 114.370 114.554 -0.295 0.000 2.907 403 T HA 0.751 5.105 4.350 0.008 0.000 0.292 403 T C -0.782 173.701 174.700 -0.362 0.000 1.043 403 T CA -1.012 60.821 62.100 -0.445 0.000 1.003 403 T CB 1.183 69.730 68.868 -0.534 0.000 1.084 403 T HN 0.683 nan 8.240 nan 0.000 0.483 404 L N 2.375 123.306 121.223 -0.487 0.000 2.406 404 L HA 0.701 5.046 4.340 0.008 0.000 0.272 404 L C -0.110 176.520 176.870 -0.401 0.000 0.980 404 L CA -0.796 53.717 54.840 -0.544 0.000 0.831 404 L CB 2.330 43.663 42.059 -1.210 0.000 1.253 404 L HN 1.094 nan 8.230 nan 0.000 0.406 405 T N -1.735 112.804 114.554 -0.026 0.000 2.900 405 T HA 0.612 4.967 4.350 0.008 0.000 0.295 405 T C -1.133 173.761 174.700 0.323 0.000 1.044 405 T CA -0.862 61.282 62.100 0.072 0.000 0.995 405 T CB 2.177 71.033 68.868 -0.021 0.000 1.072 405 T HN 0.634 nan 8.240 nan 0.000 0.473 406 H N 0.597 119.729 119.070 0.103 0.000 2.771 406 H HA 0.395 4.956 4.556 0.009 0.000 0.361 406 H C 1.399 176.703 175.328 -0.041 0.000 1.108 406 H CA -0.758 55.323 56.048 0.055 0.000 1.201 406 H CB 1.357 31.089 29.762 -0.050 0.000 1.681 406 H HN 0.894 nan 8.280 nan 0.000 0.534 407 H N 3.907 122.830 119.070 -0.245 0.000 2.489 407 H HA -0.053 4.508 4.556 0.008 0.000 0.295 407 H C 0.174 175.555 175.328 0.089 0.000 1.082 407 H CA 1.205 57.208 56.048 -0.075 0.000 1.295 407 H CB 0.244 29.934 29.762 -0.120 0.000 1.380 407 H HN 0.501 nan 8.280 nan 0.000 0.548 408 K N 0.069 120.382 120.400 -0.146 0.000 2.374 408 K HA 0.110 4.435 4.320 0.008 0.000 0.196 408 K C 0.057 176.674 176.600 0.028 0.000 1.023 408 K CA 0.061 56.355 56.287 0.012 0.000 1.103 408 K CB 0.391 32.961 32.500 0.116 0.000 0.848 408 K HN 0.146 nan 8.250 nan 0.000 0.528 409 C N 1.052 120.172 119.300 -0.301 0.000 2.176 409 C HA 0.515 4.980 4.460 0.008 0.000 0.329 409 C C 1.122 175.927 174.990 -0.310 0.000 1.113 409 C CA -0.514 58.059 59.018 -0.743 0.000 1.562 409 C CB -0.721 26.117 27.740 -1.503 0.000 2.040 409 C HN 0.569 nan 8.230 nan 0.000 0.460 410 G N 3.630 112.351 108.800 -0.133 0.000 3.829 410 G HA2 0.531 4.496 3.960 0.008 0.000 0.279 410 G HA3 0.531 4.496 3.960 0.008 0.000 0.279 410 G C 0.355 175.238 174.900 -0.028 0.000 1.008 410 G CA 0.696 45.756 45.100 -0.066 0.000 0.840 410 G HN 0.986 nan 8.290 nan 0.000 0.474 411 A N 0.323 123.132 122.820 -0.018 0.000 2.269 411 A HA 0.854 5.179 4.320 0.008 0.000 0.319 411 A C 0.702 178.290 177.584 0.006 0.000 1.110 411 A CA 0.101 52.148 52.037 0.017 0.000 0.847 411 A CB 0.702 19.736 19.000 0.056 0.000 1.161 411 A HN 1.064 nan 8.150 nan 0.000 0.497 412 A N 0.425 123.259 122.820 0.023 0.000 2.511 412 A HA 0.466 4.791 4.320 0.008 0.000 0.242 412 A C -0.049 177.555 177.584 0.034 0.000 1.069 412 A CA 0.122 52.177 52.037 0.031 0.000 0.763 412 A CB -0.428 18.599 19.000 0.044 0.000 1.001 412 A HN 0.647 nan 8.150 nan 0.000 0.498 413 I N 3.303 123.891 120.570 0.031 0.000 2.315 413 I HA 0.238 4.413 4.170 0.008 0.000 0.291 413 I C 1.161 177.314 176.117 0.061 0.000 1.006 413 I CA -0.463 60.859 61.300 0.036 0.000 1.265 413 I CB 1.265 39.265 38.000 -0.001 0.000 1.387 413 I HN 0.746 nan 8.210 nan 0.000 0.475 414 R N 3.726 124.277 120.500 0.084 0.000 2.206 414 R HA 0.229 4.574 4.340 0.008 0.000 0.198 414 R C 0.207 176.558 176.300 0.084 0.000 0.986 414 R CA 0.453 56.629 56.100 0.127 0.000 1.029 414 R CB 0.376 30.816 30.300 0.233 0.000 0.966 414 R HN 0.650 nan 8.270 nan 0.000 0.487 415 Q N -0.195 119.644 119.800 0.066 0.000 2.527 415 Q HA 0.190 4.535 4.340 0.008 0.000 0.280 415 Q C -1.467 174.543 176.000 0.017 0.000 0.977 415 Q CA -0.361 55.465 55.803 0.038 0.000 0.837 415 Q CB 2.196 30.967 28.738 0.055 0.000 1.454 415 Q HN 0.116 nan 8.270 nan 0.000 0.387 416 T N -1.138 113.412 114.554 -0.005 0.000 2.940 416 T HA 0.836 5.191 4.350 0.008 0.000 0.288 416 T C -0.559 174.118 174.700 -0.038 0.000 1.045 416 T CA -0.740 61.317 62.100 -0.073 0.000 1.018 416 T CB 1.791 70.564 68.868 -0.158 0.000 1.151 416 T HN 0.370 nan 8.240 nan 0.000 0.529 417 S N -0.205 115.456 115.700 -0.066 0.000 2.543 417 S HA 0.644 5.118 4.470 0.008 0.000 0.271 417 S C -1.832 172.871 174.600 0.171 0.000 1.148 417 S CA -0.840 57.439 58.200 0.133 0.000 0.914 417 S CB 0.548 63.879 63.200 0.218 0.000 1.096 417 S HN 0.540 nan 8.310 nan 0.000 0.471 418 F N 3.021 123.226 119.950 0.424 0.000 2.399 418 F HA 0.470 5.002 4.527 0.007 0.000 0.334 418 F C 1.325 177.247 175.800 0.202 0.000 1.097 418 F CA -0.343 57.835 58.000 0.296 0.000 1.076 418 F CB 1.576 40.736 39.000 0.265 0.000 1.162 418 F HN 0.640 nan 8.300 nan 0.000 0.495 419 S N 2.409 117.874 115.700 -0.391 0.000 2.580 419 S HA 0.138 4.613 4.470 0.008 0.000 0.266 419 S C 1.352 175.815 174.600 -0.228 0.000 1.354 419 S CA -0.629 57.096 58.200 -0.791 0.000 1.008 419 S CB 0.798 63.458 63.200 -0.899 0.000 0.898 419 S HN 0.814 nan 8.310 nan 0.000 0.555 420 R N 0.651 120.907 120.500 -0.406 0.000 2.115 420 R HA -0.108 4.237 4.340 0.008 0.000 0.230 420 R C 1.028 177.019 176.300 -0.515 0.000 1.111 420 R CA 1.694 57.276 56.100 -0.863 0.000 0.976 420 R CB -0.536 29.293 30.300 -0.785 0.000 0.870 420 R HN 0.932 nan 8.270 nan 0.000 0.445 421 D N -1.024 119.201 120.400 -0.292 0.000 2.349 421 D HA -0.014 4.631 4.640 0.008 0.000 0.224 421 D C 0.161 176.412 176.300 -0.082 0.000 1.029 421 D CA 0.535 54.441 54.000 -0.155 0.000 0.879 421 D CB 0.201 40.931 40.800 -0.118 0.000 0.906 421 D HN 0.032 nan 8.370 nan 0.000 0.528 422 S N -1.709 113.947 115.700 -0.073 0.000 3.261 422 S HA -0.255 4.220 4.470 0.008 0.000 0.287 422 S C 1.270 175.956 174.600 0.143 0.000 1.281 422 S CA 0.984 59.200 58.200 0.027 0.000 1.053 422 S CB -2.430 60.720 63.200 -0.083 0.000 1.251 422 S HN 0.637 nan 8.310 nan 0.000 0.659 423 S N -0.207 115.541 115.700 0.080 0.000 2.528 423 S HA 0.452 4.927 4.470 0.008 0.000 0.219 423 S C 0.432 175.178 174.600 0.244 0.000 0.985 423 S CA -0.112 58.157 58.200 0.115 0.000 0.914 423 S CB 0.002 63.228 63.200 0.043 0.000 0.776 423 S HN 0.647 nan 8.310 nan 0.000 0.526 424 I N 1.317 122.030 120.570 0.238 0.000 2.619 424 I HA 0.491 4.666 4.170 0.008 0.000 0.292 424 I C -1.551 174.731 176.117 0.276 0.000 1.100 424 I CA -1.087 60.386 61.300 0.290 0.000 1.043 424 I CB 2.304 40.424 38.000 0.200 0.000 1.239 424 I HN 0.074 nan 8.210 nan 0.000 0.420 425 L N 7.183 128.532 121.223 0.211 0.000 2.333 425 L HA 0.627 4.972 4.340 0.008 0.000 0.280 425 L C -1.174 175.708 176.870 0.020 0.000 1.004 425 L CA -0.263 54.494 54.840 -0.138 0.000 0.820 425 L CB 1.347 43.001 42.059 -0.674 0.000 1.247 425 L HN 0.324 nan 8.230 nan 0.000 0.416 426 I N 4.501 125.058 120.570 -0.021 0.000 2.441 426 I HA 0.663 4.837 4.170 0.008 0.000 0.295 426 I C 0.025 176.082 176.117 -0.100 0.000 0.994 426 I CA -0.552 60.673 61.300 -0.124 0.000 1.144 426 I CB 1.535 39.189 38.000 -0.577 0.000 1.314 426 I HN 0.798 nan 8.210 nan 0.000 0.445 427 A N 6.506 129.349 122.820 0.037 0.000 2.350 427 A HA 0.822 5.147 4.320 0.008 0.000 0.324 427 A C -0.563 177.097 177.584 0.127 0.000 1.118 427 A CA -0.509 51.564 52.037 0.059 0.000 0.783 427 A CB 1.685 20.733 19.000 0.080 0.000 1.236 427 A HN 0.569 nan 8.150 nan 0.000 0.457 428 V N -1.226 118.744 119.914 0.094 0.000 2.823 428 V HA 0.841 4.966 4.120 0.008 0.000 0.312 428 V C -0.291 175.874 176.094 0.118 0.000 1.072 428 V CA -0.859 61.512 62.300 0.118 0.000 0.937 428 V CB 0.800 32.676 31.823 0.088 0.000 1.013 428 V HN 1.013 nan 8.190 nan 0.000 0.430 429 C N 2.246 121.620 119.300 0.123 0.000 2.913 429 C HA 0.541 5.006 4.460 0.008 0.000 0.322 429 C C 1.274 176.277 174.990 0.022 0.000 1.292 429 C CA -0.207 58.867 59.018 0.093 0.000 1.649 429 C CB 1.812 29.652 27.740 0.167 0.000 2.139 429 C HN 1.030 nan 8.230 nan 0.000 0.475 430 D N 0.913 121.314 120.400 0.002 0.000 2.263 430 D HA -0.090 4.555 4.640 0.008 0.000 0.208 430 D C 1.237 177.523 176.300 -0.024 0.000 0.971 430 D CA 1.289 55.260 54.000 -0.049 0.000 0.867 430 D CB -0.095 40.693 40.800 -0.019 0.000 0.929 430 D HN 0.749 nan 8.370 nan 0.000 0.492 431 D N -0.887 119.524 120.400 0.020 0.000 2.336 431 D HA 0.236 4.881 4.640 0.008 0.000 0.228 431 D C 0.799 177.098 176.300 -0.001 0.000 1.120 431 D CA 0.440 54.452 54.000 0.019 0.000 0.839 431 D CB -0.169 40.658 40.800 0.046 0.000 0.932 431 D HN 0.020 nan 8.370 nan 0.000 0.509 432 A N -0.275 122.544 122.820 -0.002 0.000 3.021 432 A HA -0.181 4.144 4.320 0.008 0.000 0.257 432 A C 0.793 178.348 177.584 -0.050 0.000 1.277 432 A CA 0.878 52.892 52.037 -0.037 0.000 1.012 432 A CB -2.573 16.290 19.000 -0.229 0.000 1.147 432 A HN 0.792 nan 8.150 nan 0.000 0.861 433 S N -0.783 114.924 115.700 0.010 0.000 2.646 433 S HA 0.838 5.313 4.470 0.008 0.000 0.276 433 S C -0.098 174.473 174.600 -0.049 0.000 1.222 433 S CA -0.281 57.887 58.200 -0.053 0.000 1.014 433 S CB 1.813 65.056 63.200 0.071 0.000 0.991 433 S HN 0.827 nan 8.310 nan 0.000 0.533 434 I N 0.905 121.286 120.570 -0.315 0.000 2.582 434 I HA 0.468 4.643 4.170 0.008 0.000 0.292 434 I C -1.536 174.246 176.117 -0.558 0.000 1.066 434 I CA -0.574 60.579 61.300 -0.246 0.000 1.053 434 I CB 1.925 39.775 38.000 -0.249 0.000 1.241 434 I HN 0.699 nan 8.210 nan 0.000 0.421 435 W N 4.772 126.011 121.300 -0.101 0.000 2.739 435 W HA 0.589 5.254 4.660 0.008 0.000 0.331 435 W C -0.273 176.199 176.519 -0.078 0.000 1.049 435 W CA -0.571 56.712 57.345 -0.103 0.000 1.234 435 W CB 1.580 31.072 29.460 0.054 0.000 1.404 435 W HN 0.262 nan 8.180 nan 0.000 0.477 436 R N 2.485 122.954 120.500 -0.053 0.000 2.387 436 R HA 0.523 4.868 4.340 0.008 0.000 0.314 436 R C -1.592 174.661 176.300 -0.078 0.000 0.958 436 R CA -0.512 55.585 56.100 -0.005 0.000 0.846 436 R CB 0.909 31.198 30.300 -0.019 0.000 1.147 436 R HN 0.606 nan 8.270 nan 0.000 0.447 437 W N 3.121 124.469 121.300 0.081 0.000 2.656 437 W HA 0.337 5.002 4.660 0.007 0.000 0.327 437 W C -0.817 175.887 176.519 0.308 0.000 1.041 437 W CA -0.463 56.978 57.345 0.159 0.000 1.229 437 W CB 1.966 31.441 29.460 0.026 0.000 1.397 437 W HN 0.451 nan 8.180 nan 0.000 0.479 438 D N 1.837 122.540 120.400 0.505 0.000 2.256 438 D HA 0.366 5.011 4.640 0.008 0.000 0.246 438 D C 0.111 176.625 176.300 0.356 0.000 1.042 438 D CA -0.878 53.363 54.000 0.402 0.000 0.841 438 D CB 1.514 42.438 40.800 0.207 0.000 1.223 438 D HN 0.171 nan 8.370 nan 0.000 0.470 439 R N 0.000 120.592 120.500 0.153 0.000 2.786 439 R HA 0.000 4.345 4.340 0.008 0.000 0.208 439 R CA 0.000 55.914 56.100 -0.310 0.000 0.921 439 R CB 0.000 30.064 30.300 -0.393 0.000 0.687 439 R HN 0.000 nan 8.270 nan 0.000 0.535