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 1eg1_1_C DATA FIRST_RESID 2 DATA SEQUENCE QPGTSTPEVH PKLTTYKcTK SGGcVAQDTS VVLDWNYRWM HDANYNScTV DATA SEQUENCE NGGVNTTLcP DEATcGKNcF IEGVDYAASG VTTSGSSLTM NQYMPSSSGG DATA SEQUENCE YSSVSPRLYL LDSDGEYVML KLNGQELSFD VDLSALPcGE NGSLYLSQMD DATA SEQUENCE ENGGANQYNT AGANYGSGYc DAQcPVQTWR NGTLNTSHQG FccNEMDILE DATA SEQUENCE GNSRANALTP HScTATAcDS AGcGFNPYGS GYKSYYGPGD TVDTSKTFTI DATA SEQUENCE ITQFNTDNGS PSGNLVSITR KYQQNGVDIP SAQPGGDTIS ScPSASAYGG DATA SEQUENCE LATMGKALSS GMVLVFSIWN DNSQYMNWLD SGNAGPcSST EGNPSNILAN DATA SEQUENCE NPNTHVVFSN IRWGDIGSTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.809 176.000 -0.319 0.000 1.003 2 Q CA 0.000 55.641 55.803 -0.271 0.000 1.022 2 Q CB 0.000 28.589 28.738 -0.248 0.000 1.108 3 P HA 0.052 nan 4.420 nan 0.000 0.262 3 P C -0.090 177.180 177.300 -0.049 0.000 1.182 3 P CA 0.934 63.861 63.100 -0.288 0.000 0.761 3 P CB 0.384 32.068 31.700 -0.027 0.000 0.795 4 G N 1.650 110.380 108.800 -0.116 0.000 2.563 4 G HA2 0.402 4.362 3.960 0.000 0.000 0.283 4 G HA3 0.402 4.362 3.960 0.000 0.000 0.283 4 G C 0.632 175.492 174.900 -0.067 0.000 1.309 4 G CA 0.047 45.068 45.100 -0.132 0.000 1.022 4 G HN 0.472 nan 8.290 nan 0.000 0.501 5 T N -4.609 109.877 114.554 -0.113 0.000 2.966 5 T HA 0.098 4.448 4.350 0.000 0.000 0.254 5 T C 2.149 176.871 174.700 0.037 0.000 0.961 5 T CA 0.897 62.978 62.100 -0.031 0.000 0.915 5 T CB 0.116 68.945 68.868 -0.066 0.000 1.186 5 T HN 0.278 nan 8.240 nan 0.000 0.505 6 S N 1.950 117.696 115.700 0.075 0.000 2.370 6 S HA 0.023 4.493 4.470 0.000 0.000 0.226 6 S C 0.731 175.456 174.600 0.208 0.000 1.033 6 S CA 1.063 59.381 58.200 0.197 0.000 1.011 6 S CB -0.284 63.147 63.200 0.385 0.000 0.852 6 S HN 0.641 nan 8.310 nan 0.000 0.457 7 T N 3.451 118.127 114.554 0.204 0.000 2.906 7 T HA 0.379 4.729 4.350 0.000 0.000 0.302 7 T C -2.889 171.883 174.700 0.121 0.000 1.002 7 T CA -1.324 60.885 62.100 0.181 0.000 0.988 7 T CB 2.148 71.170 68.868 0.257 0.000 0.972 7 T HN 0.044 nan 8.240 nan 0.000 0.447 8 P HA 0.267 nan 4.420 nan 0.000 0.275 8 P C -0.514 176.783 177.300 -0.004 0.000 1.228 8 P CA -0.392 62.734 63.100 0.044 0.000 0.786 8 P CB 0.944 32.659 31.700 0.025 0.000 0.927 9 E N 2.290 122.438 120.200 -0.087 0.000 2.001 9 E HA 0.264 4.614 4.350 0.000 0.000 0.279 9 E C -1.112 175.279 176.600 -0.348 0.000 1.045 9 E CA -0.502 55.738 56.400 -0.267 0.000 0.833 9 E CB -0.272 29.059 29.700 -0.614 0.000 1.077 9 E HN 0.082 nan 8.360 nan 0.000 0.397 10 V N 6.580 126.348 119.914 -0.244 0.000 2.293 10 V HA 0.181 4.301 4.120 0.000 0.000 0.275 10 V C -0.075 175.825 176.094 -0.323 0.000 1.021 10 V CA -0.936 61.224 62.300 -0.233 0.000 0.815 10 V CB 0.536 32.298 31.823 -0.101 0.000 1.025 10 V HN 0.673 nan 8.190 nan 0.000 0.448 11 H N 4.848 123.800 119.070 -0.196 0.000 2.964 11 H HA 0.154 4.710 4.556 0.000 0.000 0.328 11 H C -2.302 172.812 175.328 -0.355 0.000 1.030 11 H CA -1.647 54.199 56.048 -0.336 0.000 1.445 11 H CB 0.700 30.339 29.762 -0.206 0.000 1.449 11 H HN 0.401 nan 8.280 nan 0.000 0.581 12 P HA 0.064 nan 4.420 nan 0.000 0.271 12 P C -0.011 177.181 177.300 -0.180 0.000 1.233 12 P CA -0.078 62.839 63.100 -0.305 0.000 0.764 12 P CB 0.570 32.025 31.700 -0.408 0.000 0.825 13 K N 2.763 123.093 120.400 -0.117 0.000 2.368 13 K HA 0.292 4.612 4.320 0.000 0.000 0.282 13 K C -0.402 176.143 176.600 -0.092 0.000 1.035 13 K CA -0.208 56.028 56.287 -0.085 0.000 0.973 13 K CB 0.285 32.749 32.500 -0.059 0.000 0.957 13 K HN 0.289 nan 8.250 nan 0.000 0.474 14 L N 2.596 123.768 121.223 -0.086 0.000 2.439 14 L HA 0.251 4.591 4.340 0.000 0.000 0.270 14 L C -0.883 175.937 176.870 -0.083 0.000 0.972 14 L CA -0.066 54.720 54.840 -0.091 0.000 0.836 14 L CB 2.163 44.151 42.059 -0.119 0.000 1.255 14 L HN 0.474 nan 8.230 nan 0.000 0.404 15 T N 3.553 118.037 114.554 -0.117 0.000 2.749 15 T HA 0.568 4.918 4.350 0.000 0.000 0.295 15 T C 0.251 174.724 174.700 -0.380 0.000 0.936 15 T CA -0.097 61.873 62.100 -0.216 0.000 1.060 15 T CB 0.443 69.185 68.868 -0.210 0.000 0.904 15 T HN 0.795 nan 8.240 nan 0.000 0.500 16 T N 0.930 115.254 114.554 -0.383 0.000 2.841 16 T HA 0.796 5.146 4.350 0.000 0.000 0.276 16 T C -1.179 173.061 174.700 -0.768 0.000 1.003 16 T CA -0.814 61.054 62.100 -0.386 0.000 0.995 16 T CB 1.004 69.988 68.868 0.192 0.000 1.260 16 T HN 0.460 nan 8.240 nan 0.000 0.581 17 Y N -1.213 118.924 120.300 -0.272 0.000 2.625 17 Y HA 0.678 5.228 4.550 0.000 0.000 0.338 17 Y C -0.270 175.113 175.900 -0.862 0.000 1.123 17 Y CA -1.289 56.566 58.100 -0.409 0.000 1.046 17 Y CB 2.184 40.519 38.460 -0.210 0.000 1.299 17 Y HN 0.738 nan 8.280 nan 0.000 0.464 18 K N 1.706 121.843 120.400 -0.438 0.000 2.559 18 K HA 0.662 4.982 4.320 0.000 0.000 0.249 18 K C -1.850 174.610 176.600 -0.233 0.000 0.958 18 K CA -0.279 55.677 56.287 -0.552 0.000 0.901 18 K CB 0.596 32.844 32.500 -0.421 0.000 1.124 18 K HN 0.808 nan 8.250 nan 0.000 0.437 19 c N 2.631 121.123 118.600 -0.181 0.000 2.365 19 c HA 0.583 5.153 4.570 0.000 0.000 0.351 19 c C 0.382 174.444 174.090 -0.048 0.000 1.240 19 c CA -0.620 55.654 56.329 -0.091 0.000 2.062 19 c CB 0.583 43.053 42.510 -0.067 0.000 2.387 19 c HN 0.824 nan 8.230 nan 0.000 0.537 20 T N -0.683 113.851 114.554 -0.034 0.000 2.863 20 T HA 0.370 4.720 4.350 0.000 0.000 0.285 20 T C 0.569 175.264 174.700 -0.009 0.000 1.009 20 T CA -0.751 61.342 62.100 -0.011 0.000 0.989 20 T CB 1.302 70.165 68.868 -0.009 0.000 1.004 20 T HN 0.659 nan 8.240 nan 0.000 0.455 21 K N 0.906 121.307 120.400 0.002 0.000 2.160 21 K HA -0.158 4.162 4.320 0.000 0.000 0.206 21 K C 2.258 178.856 176.600 -0.004 0.000 1.047 21 K CA 2.005 58.293 56.287 0.001 0.000 0.930 21 K CB -0.122 32.383 32.500 0.008 0.000 0.720 21 K HN 0.779 nan 8.250 nan 0.000 0.450 22 S N -1.511 114.187 115.700 -0.004 0.000 2.444 22 S HA 0.025 4.495 4.470 0.000 0.000 0.223 22 S C 1.806 176.400 174.600 -0.011 0.000 1.054 22 S CA 0.368 58.565 58.200 -0.005 0.000 0.947 22 S CB 0.104 63.303 63.200 -0.002 0.000 0.850 22 S HN 0.224 nan 8.310 nan 0.000 0.527 23 G N 1.210 110.002 108.800 -0.012 0.000 3.440 23 G HA2 0.510 4.470 3.960 0.000 0.000 0.263 23 G HA3 0.510 4.470 3.960 0.000 0.000 0.263 23 G C 0.887 175.771 174.900 -0.028 0.000 1.236 23 G CA 0.005 45.095 45.100 -0.017 0.000 0.927 23 G HN 0.994 nan 8.290 nan 0.000 0.530 24 G N -0.552 108.227 108.800 -0.034 0.000 2.578 24 G HA2 -0.298 3.662 3.960 0.000 0.000 0.275 24 G HA3 -0.298 3.662 3.960 0.000 0.000 0.275 24 G C 0.130 174.988 174.900 -0.070 0.000 1.271 24 G CA 0.265 45.333 45.100 -0.053 0.000 0.941 24 G HN 0.867 nan 8.290 nan 0.000 0.564 25 c N -0.399 118.139 118.600 -0.103 0.000 2.351 25 c HA 0.678 5.248 4.570 0.000 0.000 0.326 25 c C 0.574 174.620 174.090 -0.073 0.000 1.272 25 c CA -0.546 55.706 56.329 -0.127 0.000 1.650 25 c CB 0.753 43.105 42.510 -0.263 0.000 2.257 25 c HN 0.706 nan 8.230 nan 0.000 0.505 26 V N 2.830 122.739 119.914 -0.009 0.000 2.483 26 V HA 0.659 4.779 4.120 0.000 0.000 0.295 26 V C 0.618 176.814 176.094 0.169 0.000 1.035 26 V CA -0.405 61.923 62.300 0.046 0.000 0.896 26 V CB 1.377 33.200 31.823 -0.000 0.000 0.986 26 V HN 1.066 nan 8.190 nan 0.000 0.447 27 A N 4.563 127.498 122.820 0.192 0.000 2.440 27 A HA 0.511 4.831 4.320 0.000 0.000 0.251 27 A C 0.022 177.603 177.584 -0.005 0.000 1.089 27 A CA -0.257 51.869 52.037 0.149 0.000 0.779 27 A CB 0.188 19.265 19.000 0.128 0.000 1.022 27 A HN 0.754 nan 8.150 nan 0.000 0.492 28 Q N 1.133 120.868 119.800 -0.108 0.000 2.309 28 Q HA 0.224 4.564 4.340 0.000 0.000 0.264 28 Q C -1.134 174.836 176.000 -0.050 0.000 1.008 28 Q CA -0.522 55.243 55.803 -0.063 0.000 0.853 28 Q CB 1.939 30.645 28.738 -0.054 0.000 1.314 28 Q HN 0.760 nan 8.270 nan 0.000 0.448 29 D N 2.122 122.515 120.400 -0.013 0.000 2.994 29 D HA 0.060 4.700 4.640 0.000 0.000 0.240 29 D C -0.248 176.050 176.300 -0.004 0.000 1.195 29 D CA -0.009 53.983 54.000 -0.013 0.000 0.957 29 D CB 0.105 40.903 40.800 -0.004 0.000 1.105 29 D HN 0.453 nan 8.370 nan 0.000 0.477 30 T N -1.913 112.641 114.554 0.000 0.000 2.814 30 T HA 0.733 5.083 4.350 0.000 0.000 0.284 30 T C 0.368 175.058 174.700 -0.017 0.000 0.998 30 T CA -0.697 61.415 62.100 0.020 0.000 0.935 30 T CB 1.392 70.311 68.868 0.086 0.000 1.167 30 T HN 0.209 nan 8.240 nan 0.000 0.545 31 S N -1.485 114.202 115.700 -0.022 0.000 2.655 31 S HA 0.627 5.097 4.470 0.000 0.000 0.266 31 S C -0.905 173.667 174.600 -0.047 0.000 1.149 31 S CA -0.621 57.542 58.200 -0.062 0.000 0.818 31 S CB 0.810 63.960 63.200 -0.084 0.000 1.130 31 S HN 1.551 nan 8.310 nan 0.000 0.476 32 V N -1.064 118.800 119.914 -0.084 0.000 2.667 32 V HA 0.995 5.115 4.120 0.000 0.000 0.308 32 V C -0.631 175.487 176.094 0.039 0.000 1.048 32 V CA -0.778 61.509 62.300 -0.022 0.000 0.928 32 V CB 1.147 32.910 31.823 -0.100 0.000 1.004 32 V HN 0.935 nan 8.190 nan 0.000 0.444 33 V N 3.853 123.878 119.914 0.186 0.000 2.823 33 V HA 0.533 4.653 4.120 0.000 0.000 0.312 33 V C -0.433 175.834 176.094 0.289 0.000 1.072 33 V CA -0.660 61.855 62.300 0.359 0.000 0.937 33 V CB 1.750 33.809 31.823 0.393 0.000 1.013 33 V HN 0.904 nan 8.190 nan 0.000 0.430 34 L N 2.550 123.972 121.223 0.331 0.000 2.326 34 L HA 0.509 4.849 4.340 0.000 0.000 0.278 34 L C 0.118 177.040 176.870 0.086 0.000 1.092 34 L CA 0.180 55.010 54.840 -0.017 0.000 0.810 34 L CB 1.018 42.891 42.059 -0.311 0.000 1.153 34 L HN 0.833 nan 8.230 nan 0.000 0.439 35 D N 3.696 124.088 120.400 -0.013 0.000 2.493 35 D HA -0.148 4.492 4.640 0.000 0.000 0.240 35 D C 1.028 177.641 176.300 0.521 0.000 1.142 35 D CA 0.393 54.604 54.000 0.353 0.000 0.872 35 D CB 0.460 41.454 40.800 0.324 0.000 1.173 35 D HN 0.589 nan 8.370 nan 0.000 0.467 36 W N 4.934 126.426 121.300 0.319 0.000 2.255 36 W HA -0.352 4.308 4.660 0.000 0.000 0.318 36 W C 0.921 177.517 176.519 0.128 0.000 1.277 36 W CA 1.714 59.174 57.345 0.192 0.000 1.286 36 W CB -0.378 29.155 29.460 0.122 0.000 1.132 36 W HN 0.572 nan 8.180 nan 0.000 0.504 37 N N -0.389 118.590 118.700 0.465 0.000 2.289 37 N HA -0.195 4.545 4.740 0.000 0.000 0.184 37 N C 1.165 176.690 175.510 0.025 0.000 1.016 37 N CA 1.480 54.659 53.050 0.214 0.000 0.872 37 N CB -0.877 37.665 38.487 0.092 0.000 0.973 37 N HN 0.289 nan 8.380 nan 0.000 0.433 38 Y N 1.081 121.416 120.300 0.059 0.000 2.583 38 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 38 Y C 1.112 177.012 175.900 -0.001 0.000 1.157 38 Y CA 0.137 58.246 58.100 0.015 0.000 1.315 38 Y CB -0.003 38.443 38.460 -0.024 0.000 1.021 38 Y HN -0.133 nan 8.280 nan 0.000 0.536 39 R N -0.804 119.762 120.500 0.109 0.000 2.546 39 R HA 0.133 4.473 4.340 0.000 0.000 0.266 39 R C -0.787 175.574 176.300 0.101 0.000 1.086 39 R CA -0.790 55.344 56.100 0.057 0.000 1.160 39 R CB 0.416 30.677 30.300 -0.064 0.000 1.138 39 R HN 0.139 nan 8.270 nan 0.000 0.567 40 W N 3.258 124.525 121.300 -0.055 0.000 2.351 40 W HA 0.416 5.076 4.660 0.000 0.000 0.311 40 W C -0.982 175.497 176.519 -0.065 0.000 1.168 40 W CA -1.096 56.247 57.345 -0.004 0.000 1.200 40 W CB 0.677 30.180 29.460 0.070 0.000 1.221 40 W HN 0.425 nan 8.180 nan 0.000 0.519 41 M N 8.710 128.302 119.600 -0.013 0.000 2.326 41 M HA 0.382 4.862 4.480 0.000 0.000 0.292 41 M C -1.416 174.789 176.300 -0.158 0.000 1.081 41 M CA -0.305 54.811 55.300 -0.308 0.000 0.919 41 M CB 1.650 34.089 32.600 -0.269 0.000 1.634 41 M HN 0.727 nan 8.290 nan 0.000 0.451 42 H N 1.156 120.089 119.070 -0.228 0.000 2.981 42 H HA 0.470 5.026 4.556 0.000 0.000 0.327 42 H C -1.952 173.364 175.328 -0.020 0.000 1.342 42 H CA -0.925 55.062 56.048 -0.102 0.000 1.123 42 H CB 0.809 30.482 29.762 -0.149 0.000 1.851 42 H HN 0.709 nan 8.280 nan 0.000 0.531 43 D N 0.144 120.651 120.400 0.178 0.000 2.411 43 D HA 0.225 4.865 4.640 0.000 0.000 0.251 43 D C 1.347 177.734 176.300 0.144 0.000 1.201 43 D CA -0.048 54.067 54.000 0.191 0.000 0.996 43 D CB 0.651 41.522 40.800 0.119 0.000 1.101 43 D HN 0.642 nan 8.370 nan 0.000 0.504 44 A N 0.372 123.292 122.820 0.168 0.000 1.986 44 A HA -0.240 4.080 4.320 0.000 0.000 0.220 44 A C 1.612 179.113 177.584 -0.137 0.000 1.171 44 A CA 1.301 53.306 52.037 -0.053 0.000 0.640 44 A CB -0.696 18.344 19.000 0.068 0.000 0.811 44 A HN 0.619 nan 8.150 nan 0.000 0.451 45 N N -2.175 116.517 118.700 -0.013 0.000 2.398 45 N HA 0.075 4.815 4.740 0.000 0.000 0.188 45 N C -0.628 174.987 175.510 0.175 0.000 1.122 45 N CA 0.534 53.633 53.050 0.082 0.000 0.866 45 N CB 0.011 38.552 38.487 0.090 0.000 0.970 45 N HN 0.540 nan 8.380 nan 0.000 0.462 46 Y N -1.067 119.252 120.300 0.033 0.000 4.879 46 Y HA -0.243 4.307 4.550 0.000 0.000 0.247 46 Y C -0.045 175.912 175.900 0.096 0.000 0.985 46 Y CA -0.075 58.002 58.100 -0.038 0.000 2.000 46 Y CB -2.261 36.138 38.460 -0.102 0.000 1.519 46 Y HN 0.123 nan 8.280 nan 0.000 0.613 47 N N 1.467 120.283 118.700 0.193 0.000 2.530 47 N HA 0.318 5.058 4.740 0.000 0.000 0.273 47 N C 0.317 175.963 175.510 0.227 0.000 1.173 47 N CA 0.478 53.638 53.050 0.184 0.000 0.967 47 N CB 1.174 39.740 38.487 0.132 0.000 1.109 47 N HN 0.321 nan 8.380 nan 0.000 0.453 48 S N 0.050 115.892 115.700 0.237 0.000 2.564 48 S HA 0.095 4.565 4.470 0.000 0.000 0.278 48 S C 1.012 175.729 174.600 0.195 0.000 1.333 48 S CA -0.675 57.683 58.200 0.263 0.000 1.048 48 S CB 0.668 64.026 63.200 0.263 0.000 0.900 48 S HN 0.604 nan 8.310 nan 0.000 0.505 49 c N 2.366 121.079 118.600 0.188 0.000 2.626 49 c HA 0.261 4.831 4.570 0.000 0.000 0.266 49 c C 1.372 175.594 174.090 0.219 0.000 1.317 49 c CA 0.204 56.640 56.329 0.178 0.000 1.716 49 c CB -1.956 40.652 42.510 0.162 0.000 1.819 49 c HN 0.998 nan 8.230 nan 0.000 0.578 50 T N -1.520 113.160 114.554 0.211 0.000 2.912 50 T HA 0.700 5.050 4.350 0.000 0.000 0.288 50 T C -0.872 173.923 174.700 0.159 0.000 1.030 50 T CA -0.417 61.811 62.100 0.213 0.000 1.020 50 T CB 2.044 71.044 68.868 0.220 0.000 1.056 50 T HN -0.137 nan 8.240 nan 0.000 0.480 51 V N 2.700 122.696 119.914 0.137 0.000 2.501 51 V HA 0.403 4.523 4.120 0.000 0.000 0.277 51 V C -0.078 176.070 176.094 0.090 0.000 1.004 51 V CA -1.164 61.197 62.300 0.102 0.000 0.862 51 V CB 0.357 32.230 31.823 0.083 0.000 1.035 51 V HN 1.076 nan 8.190 nan 0.000 0.448 52 N N 3.519 122.269 118.700 0.084 0.000 2.735 52 N HA -0.231 4.509 4.740 0.000 0.000 0.248 52 N C 1.232 176.789 175.510 0.077 0.000 1.083 52 N CA 1.448 54.540 53.050 0.070 0.000 0.703 52 N CB -0.924 37.597 38.487 0.057 0.000 1.005 52 N HN 1.526 nan 8.380 nan 0.000 0.550 53 G N -2.361 106.500 108.800 0.102 0.000 2.268 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.240 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.240 53 G C 0.582 175.579 174.900 0.161 0.000 1.010 53 G CA 0.758 45.931 45.100 0.121 0.000 0.618 53 G HN 0.855 nan 8.290 nan 0.000 0.516 54 G N -0.672 108.203 108.800 0.126 0.000 2.509 54 G HA2 0.755 4.715 3.960 0.000 0.000 0.269 54 G HA3 0.755 4.715 3.960 0.000 0.000 0.269 54 G C 0.308 175.290 174.900 0.136 0.000 1.416 54 G CA 0.717 45.879 45.100 0.104 0.000 1.052 54 G HN 1.542 nan 8.290 nan 0.000 0.542 55 V N -2.209 117.745 119.914 0.067 0.000 3.019 55 V HA 0.565 4.685 4.120 0.000 0.000 0.317 55 V C -0.164 175.971 176.094 0.069 0.000 1.094 55 V CA -1.506 60.845 62.300 0.085 0.000 1.000 55 V CB 1.919 33.719 31.823 -0.038 0.000 1.060 55 V HN 0.612 nan 8.190 nan 0.000 0.443 56 N N 1.444 120.198 118.700 0.090 0.000 2.415 56 N HA 0.154 4.894 4.740 0.000 0.000 0.246 56 N C 1.036 176.570 175.510 0.039 0.000 1.078 56 N CA 0.466 53.558 53.050 0.071 0.000 0.942 56 N CB 1.343 39.884 38.487 0.090 0.000 1.140 56 N HN 0.880 nan 8.380 nan 0.000 0.501 57 T N 2.332 116.899 114.554 0.023 0.000 2.685 57 T HA -0.164 4.186 4.350 0.000 0.000 0.268 57 T C 1.463 176.165 174.700 0.003 0.000 1.034 57 T CA 2.256 64.358 62.100 0.004 0.000 1.149 57 T CB -0.132 68.739 68.868 0.005 0.000 0.860 57 T HN 0.592 nan 8.240 nan 0.000 0.449 58 T N 1.946 116.510 114.554 0.016 0.000 2.788 58 T HA 0.066 4.416 4.350 0.000 0.000 0.268 58 T C 1.911 176.620 174.700 0.015 0.000 1.044 58 T CA 0.889 62.998 62.100 0.015 0.000 1.139 58 T CB -0.285 68.597 68.868 0.024 0.000 0.867 58 T HN 0.297 nan 8.240 nan 0.000 0.454 59 L N -0.576 120.664 121.223 0.028 0.000 2.416 59 L HA 0.228 4.568 4.340 0.000 0.000 0.216 59 L C 0.803 177.684 176.870 0.019 0.000 1.098 59 L CA 0.245 55.103 54.840 0.031 0.000 0.840 59 L CB 0.300 42.394 42.059 0.058 0.000 0.981 59 L HN 0.227 nan 8.230 nan 0.000 0.462 60 c N 0.744 119.351 118.600 0.012 0.000 3.401 60 c HA 0.271 4.841 4.570 0.000 0.000 0.204 60 c C -0.903 173.150 174.090 -0.061 0.000 1.522 60 c CA -0.849 55.469 56.329 -0.017 0.000 1.409 60 c CB 0.195 42.710 42.510 0.008 0.000 1.967 60 c HN 0.196 nan 8.230 nan 0.000 0.496 61 P HA -0.010 nan 4.420 nan 0.000 0.217 61 P C 0.211 177.454 177.300 -0.095 0.000 1.154 61 P CA 1.601 64.661 63.100 -0.065 0.000 0.841 61 P CB 0.612 32.282 31.700 -0.050 0.000 0.790 62 D N -0.900 119.429 120.400 -0.118 0.000 2.947 62 D HA 0.127 4.767 4.640 0.000 0.000 0.211 62 D C 1.005 177.190 176.300 -0.193 0.000 1.326 62 D CA -0.263 53.648 54.000 -0.150 0.000 1.095 62 D CB -0.078 40.635 40.800 -0.145 0.000 1.206 62 D HN -0.134 nan 8.370 nan 0.000 0.619 63 E N -0.519 119.530 120.200 -0.251 0.000 2.288 63 E HA 0.355 4.705 4.350 0.000 0.000 0.200 63 E C 1.869 178.156 176.600 -0.522 0.000 0.880 63 E CA 0.508 56.734 56.400 -0.290 0.000 0.971 63 E CB -0.263 29.293 29.700 -0.239 0.000 0.954 63 E HN 0.381 nan 8.360 nan 0.000 0.489 64 A N 1.016 123.341 122.820 -0.825 0.000 1.986 64 A HA -0.209 4.111 4.320 0.000 0.000 0.220 64 A C 2.166 179.493 177.584 -0.429 0.000 1.171 64 A CA 2.111 53.477 52.037 -1.119 0.000 0.640 64 A CB -1.010 17.578 19.000 -0.686 0.000 0.811 64 A HN 0.228 nan 8.150 nan 0.000 0.451 65 T N -0.781 113.613 114.554 -0.266 0.000 2.698 65 T HA -0.149 4.202 4.350 0.000 0.000 0.260 65 T C 1.954 176.603 174.700 -0.085 0.000 1.044 65 T CA 1.542 63.562 62.100 -0.133 0.000 1.149 65 T CB -0.691 68.118 68.868 -0.099 0.000 0.864 65 T HN 0.613 nan 8.240 nan 0.000 0.419 66 c N 1.713 120.280 118.600 -0.055 0.000 2.413 66 c HA 0.032 4.602 4.570 0.000 0.000 0.277 66 c C 3.035 177.128 174.090 0.006 0.000 1.265 66 c CA 0.219 56.563 56.329 0.024 0.000 1.752 66 c CB -1.715 40.895 42.510 0.166 0.000 1.998 66 c HN 0.736 nan 8.230 nan 0.000 0.489 67 G N 0.992 109.811 108.800 0.032 0.000 2.529 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 67 G C 1.647 176.537 174.900 -0.016 0.000 1.177 67 G CA 0.983 46.152 45.100 0.115 0.000 0.773 67 G HN 0.668 nan 8.290 nan 0.000 0.573 68 K N -0.034 120.347 120.400 -0.031 0.000 2.365 68 K HA 0.101 4.421 4.320 0.000 0.000 0.197 68 K C 1.965 178.455 176.600 -0.183 0.000 1.042 68 K CA 0.472 56.707 56.287 -0.087 0.000 0.987 68 K CB 0.100 32.587 32.500 -0.021 0.000 0.779 68 K HN 0.148 nan 8.250 nan 0.000 0.484 69 N N 0.313 118.908 118.700 -0.175 0.000 2.322 69 N HA 0.011 4.751 4.740 0.000 0.000 0.186 69 N C 0.358 175.698 175.510 -0.283 0.000 1.037 69 N CA 0.385 53.339 53.050 -0.161 0.000 0.869 69 N CB -0.038 38.416 38.487 -0.055 0.000 1.036 69 N HN 0.029 nan 8.380 nan 0.000 0.439 70 c N 1.028 119.465 118.600 -0.273 0.000 2.459 70 c HA 0.515 5.085 4.570 0.000 0.000 0.374 70 c C -0.413 173.323 174.090 -0.591 0.000 1.241 70 c CA -0.683 55.478 56.329 -0.279 0.000 2.352 70 c CB -0.848 41.610 42.510 -0.086 0.000 2.490 70 c HN 0.171 nan 8.230 nan 0.000 0.583 71 F N 2.163 121.820 119.950 -0.488 0.000 2.518 71 F HA 0.532 5.059 4.527 0.000 0.000 0.323 71 F C 0.273 175.617 175.800 -0.760 0.000 1.129 71 F CA -1.058 56.587 58.000 -0.592 0.000 0.920 71 F CB 0.722 39.338 39.000 -0.640 0.000 1.160 71 F HN 0.456 nan 8.300 nan 0.000 0.440 72 I N 0.344 120.567 120.570 -0.578 0.000 2.315 72 I HA 0.539 4.709 4.170 0.000 0.000 0.291 72 I C -0.033 175.805 176.117 -0.464 0.000 1.006 72 I CA -0.509 60.399 61.300 -0.653 0.000 1.265 72 I CB 0.953 38.371 38.000 -0.969 0.000 1.387 72 I HN 0.413 nan 8.210 nan 0.000 0.475 73 E N 4.499 124.515 120.200 -0.306 0.000 2.342 73 E HA 0.367 4.718 4.350 0.000 0.000 0.257 73 E C 0.368 177.085 176.600 0.196 0.000 1.150 73 E CA -0.302 56.072 56.400 -0.043 0.000 0.926 73 E CB 1.287 30.954 29.700 -0.054 0.000 1.074 73 E HN 0.874 nan 8.360 nan 0.000 0.449 74 G N -0.362 108.569 108.800 0.219 0.000 2.588 74 G HA2 0.454 4.414 3.960 0.000 0.000 0.281 74 G HA3 0.454 4.414 3.960 0.000 0.000 0.281 74 G C -0.205 174.755 174.900 0.100 0.000 1.236 74 G CA -0.205 44.967 45.100 0.120 0.000 0.969 74 G HN 0.309 nan 8.290 nan 0.000 0.504 75 V N -3.114 116.801 119.914 0.002 0.000 3.126 75 V HA 0.660 4.780 4.120 0.000 0.000 0.314 75 V C -1.053 175.008 176.094 -0.053 0.000 1.138 75 V CA -1.118 61.140 62.300 -0.070 0.000 1.034 75 V CB 2.231 33.893 31.823 -0.268 0.000 1.075 75 V HN 0.526 nan 8.190 nan 0.000 0.442 76 D N 0.094 120.459 120.400 -0.057 0.000 2.500 76 D HA 0.311 4.951 4.640 0.000 0.000 0.219 76 D C 0.545 176.831 176.300 -0.024 0.000 1.137 76 D CA -0.200 53.807 54.000 0.011 0.000 0.946 76 D CB 0.315 41.121 40.800 0.010 0.000 1.022 76 D HN 0.581 nan 8.370 nan 0.000 0.518 77 Y N 2.214 122.498 120.300 -0.027 0.000 2.139 77 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 77 Y C 2.456 178.335 175.900 -0.035 0.000 1.179 77 Y CA 1.760 59.836 58.100 -0.039 0.000 1.161 77 Y CB -0.441 37.989 38.460 -0.050 0.000 0.970 77 Y HN 0.533 nan 8.280 nan 0.000 0.511 78 A N 0.084 122.973 122.820 0.116 0.000 1.865 78 A HA -0.179 4.141 4.320 0.000 0.000 0.217 78 A C 2.432 180.035 177.584 0.030 0.000 1.191 78 A CA 2.038 54.108 52.037 0.055 0.000 0.623 78 A CB -1.358 17.665 19.000 0.039 0.000 0.826 78 A HN 0.415 nan 8.150 nan 0.000 0.444 79 A N -0.847 121.985 122.820 0.020 0.000 2.125 79 A HA 0.047 4.367 4.320 0.000 0.000 0.219 79 A C 1.936 179.524 177.584 0.005 0.000 1.156 79 A CA 1.651 53.696 52.037 0.012 0.000 0.671 79 A CB -0.469 18.532 19.000 0.002 0.000 0.794 79 A HN 0.419 nan 8.150 nan 0.000 0.459 80 S N -0.996 114.690 115.700 -0.022 0.000 2.614 80 S HA 0.393 4.863 4.470 0.000 0.000 0.230 80 S C 1.133 175.718 174.600 -0.026 0.000 0.952 80 S CA 0.365 58.536 58.200 -0.048 0.000 0.949 80 S CB -0.035 63.066 63.200 -0.165 0.000 0.786 80 S HN 1.500 nan 8.310 nan 0.000 0.478 81 G N 1.423 110.226 108.800 0.006 0.000 2.295 81 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 81 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 81 G C -0.193 174.706 174.900 -0.001 0.000 1.055 81 G CA 0.174 45.278 45.100 0.007 0.000 0.922 81 G HN 0.471 nan 8.290 nan 0.000 0.503 82 V N 0.606 120.533 119.914 0.023 0.000 2.525 82 V HA 0.846 4.966 4.120 0.000 0.000 0.299 82 V C 0.181 176.299 176.094 0.040 0.000 1.034 82 V CA 0.085 62.412 62.300 0.045 0.000 0.863 82 V CB 2.085 34.004 31.823 0.161 0.000 0.999 82 V HN 0.903 nan 8.190 nan 0.000 0.423 83 T N 0.264 114.805 114.554 -0.022 0.000 2.923 83 T HA 0.797 5.147 4.350 0.000 0.000 0.311 83 T C -0.496 174.159 174.700 -0.075 0.000 1.183 83 T CA -0.811 61.264 62.100 -0.042 0.000 1.020 83 T CB 2.131 70.972 68.868 -0.044 0.000 1.165 83 T HN 0.713 nan 8.240 nan 0.000 0.482 84 T N -1.699 112.807 114.554 -0.080 0.000 2.900 84 T HA 0.769 5.119 4.350 0.000 0.000 0.295 84 T C -0.602 174.059 174.700 -0.064 0.000 1.044 84 T CA -0.928 61.120 62.100 -0.087 0.000 0.995 84 T CB 1.909 70.710 68.868 -0.112 0.000 1.072 84 T HN 0.727 nan 8.240 nan 0.000 0.473 85 S N 1.258 116.927 115.700 -0.052 0.000 2.496 85 S HA 0.598 5.068 4.470 0.000 0.000 0.221 85 S C 0.963 175.549 174.600 -0.023 0.000 1.260 85 S CA 0.471 58.650 58.200 -0.035 0.000 1.181 85 S CB -0.394 62.789 63.200 -0.029 0.000 1.136 85 S HN 1.841 nan 8.310 nan 0.000 0.467 86 G N 3.680 112.465 108.800 -0.025 0.000 2.675 86 G HA2 -0.319 3.641 3.960 0.000 0.000 0.312 86 G HA3 -0.319 3.641 3.960 0.000 0.000 0.312 86 G C 0.624 175.508 174.900 -0.027 0.000 1.186 86 G CA 0.630 45.721 45.100 -0.015 0.000 0.965 86 G HN 1.855 nan 8.290 nan 0.000 0.548 87 S N -0.341 115.361 115.700 0.004 0.000 2.519 87 S HA 0.658 5.128 4.470 0.000 0.000 0.245 87 S C -0.017 174.603 174.600 0.034 0.000 1.152 87 S CA 0.962 59.164 58.200 0.004 0.000 1.175 87 S CB 0.669 63.915 63.200 0.076 0.000 0.829 87 S HN 1.659 nan 8.310 nan 0.000 0.472 88 S N 1.148 116.848 115.700 -0.001 0.000 2.619 88 S HA 0.654 5.124 4.470 0.000 0.000 0.280 88 S C -1.314 173.257 174.600 -0.049 0.000 1.150 88 S CA -0.687 57.514 58.200 0.002 0.000 0.978 88 S CB 1.241 64.446 63.200 0.008 0.000 1.041 88 S HN 0.555 nan 8.310 nan 0.000 0.485 89 L N 4.766 125.953 121.223 -0.058 0.000 2.322 89 L HA 0.777 5.118 4.340 0.000 0.000 0.281 89 L C -0.674 176.136 176.870 -0.100 0.000 1.014 89 L CA 0.288 55.054 54.840 -0.122 0.000 0.815 89 L CB 1.989 43.891 42.059 -0.263 0.000 1.247 89 L HN 0.671 nan 8.230 nan 0.000 0.421 90 T N 6.326 120.818 114.554 -0.104 0.000 2.847 90 T HA 0.560 4.910 4.350 0.000 0.000 0.291 90 T C -0.387 174.266 174.700 -0.080 0.000 0.998 90 T CA -0.291 61.747 62.100 -0.103 0.000 0.967 90 T CB 0.830 69.626 68.868 -0.121 0.000 0.954 90 T HN 0.517 nan 8.240 nan 0.000 0.441 91 M N 3.617 123.177 119.600 -0.066 0.000 2.181 91 M HA 0.412 4.892 4.480 0.000 0.000 0.323 91 M C -0.128 176.177 176.300 0.008 0.000 1.004 91 M CA -0.774 54.511 55.300 -0.026 0.000 0.941 91 M CB 1.329 33.930 32.600 0.002 0.000 1.579 91 M HN 0.388 nan 8.290 nan 0.000 0.427 92 N N 1.695 120.400 118.700 0.010 0.000 2.509 92 N HA 0.134 4.874 4.740 0.000 0.000 0.287 92 N C 0.275 175.774 175.510 -0.017 0.000 1.121 92 N CA -0.202 52.865 53.050 0.029 0.000 0.977 92 N CB 1.896 40.404 38.487 0.036 0.000 1.167 92 N HN 0.629 nan 8.380 nan 0.000 0.476 93 Q N 1.161 120.920 119.800 -0.068 0.000 2.354 93 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 93 Q C -0.892 174.847 176.000 -0.436 0.000 0.933 93 Q CA 1.336 56.975 55.803 -0.273 0.000 0.901 93 Q CB 0.247 28.753 28.738 -0.387 0.000 1.007 93 Q HN 0.597 nan 8.270 nan 0.000 0.495 94 Y N -1.235 119.070 120.300 0.008 0.000 2.615 94 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 94 Y C -0.511 175.423 175.900 0.056 0.000 1.089 94 Y CA -1.249 56.865 58.100 0.023 0.000 1.049 94 Y CB 1.630 40.053 38.460 -0.061 0.000 1.296 94 Y HN -0.125 nan 8.280 nan 0.000 0.470 95 M N 2.992 122.790 119.600 0.330 0.000 2.484 95 M HA 0.391 4.871 4.480 0.000 0.000 0.289 95 M C -3.001 173.512 176.300 0.354 0.000 1.206 95 M CA -2.602 52.862 55.300 0.273 0.000 0.892 95 M CB 2.402 35.096 32.600 0.156 0.000 1.712 95 M HN 0.292 nan 8.290 nan 0.000 0.462 96 P HA 0.175 nan 4.420 nan 0.000 0.272 96 P C -0.625 176.684 177.300 0.016 0.000 1.223 96 P CA -0.052 63.087 63.100 0.066 0.000 0.784 96 P CB 1.024 32.724 31.700 0.000 0.000 0.923 97 S N 0.298 115.962 115.700 -0.059 0.000 2.600 97 S HA 0.353 4.824 4.470 0.000 0.000 0.300 97 S C 1.359 175.926 174.600 -0.055 0.000 1.087 97 S CA -0.504 57.676 58.200 -0.032 0.000 0.965 97 S CB 0.956 64.148 63.200 -0.013 0.000 1.089 97 S HN 0.333 nan 8.310 nan 0.000 0.496 98 S N 2.101 117.778 115.700 -0.039 0.000 2.356 98 S HA -0.065 4.405 4.470 0.000 0.000 0.223 98 S C 1.810 176.382 174.600 -0.046 0.000 1.032 98 S CA 1.575 59.749 58.200 -0.042 0.000 1.005 98 S CB -0.499 62.679 63.200 -0.037 0.000 0.867 98 S HN 0.674 nan 8.310 nan 0.000 0.449 99 S N 1.217 116.893 115.700 -0.039 0.000 2.407 99 S HA 0.174 4.644 4.470 0.000 0.000 0.192 99 S C 1.567 176.139 174.600 -0.047 0.000 1.169 99 S CA 0.750 58.928 58.200 -0.036 0.000 1.496 99 S CB -1.094 62.091 63.200 -0.025 0.000 0.918 99 S HN 0.611 nan 8.310 nan 0.000 0.388 100 G N 0.010 108.783 108.800 -0.044 0.000 2.624 100 G HA2 0.466 4.426 3.960 0.000 0.000 0.217 100 G HA3 0.466 4.426 3.960 0.000 0.000 0.217 100 G C 0.884 175.715 174.900 -0.114 0.000 1.506 100 G CA 0.106 45.170 45.100 -0.060 0.000 1.072 100 G HN 0.566 nan 8.290 nan 0.000 0.568 101 G N -1.286 107.428 108.800 -0.144 0.000 2.535 101 G HA2 0.339 4.299 3.960 0.000 0.000 0.210 101 G HA3 0.339 4.299 3.960 0.000 0.000 0.210 101 G C -0.512 174.159 174.900 -0.381 0.000 1.593 101 G CA -0.036 44.870 45.100 -0.323 0.000 0.948 101 G HN 0.381 nan 8.290 nan 0.000 0.476 102 Y N 0.452 120.726 120.300 -0.045 0.000 2.360 102 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 102 Y C 0.445 176.366 175.900 0.034 0.000 1.039 102 Y CA -1.010 57.078 58.100 -0.020 0.000 1.109 102 Y CB 2.107 40.504 38.460 -0.106 0.000 1.201 102 Y HN 0.342 nan 8.280 nan 0.000 0.458 103 S N 0.469 116.336 115.700 0.277 0.000 2.509 103 S HA 0.395 4.865 4.470 0.000 0.000 0.297 103 S C -0.160 174.661 174.600 0.368 0.000 1.118 103 S CA -0.948 57.400 58.200 0.246 0.000 1.074 103 S CB 1.602 64.892 63.200 0.151 0.000 1.038 103 S HN 0.602 nan 8.310 nan 0.000 0.498 104 S N 3.019 118.948 115.700 0.381 0.000 2.700 104 S HA 0.285 4.755 4.470 0.000 0.000 0.321 104 S C 0.186 174.856 174.600 0.116 0.000 1.161 104 S CA -0.736 57.627 58.200 0.272 0.000 1.078 104 S CB -1.632 61.691 63.200 0.205 0.000 1.302 104 S HN 1.103 nan 8.310 nan 0.000 0.540 105 V N 3.595 123.566 119.914 0.094 0.000 2.498 105 V HA 0.649 4.769 4.120 0.000 0.000 0.279 105 V C 0.355 176.480 176.094 0.053 0.000 1.048 105 V CA -0.461 61.895 62.300 0.093 0.000 0.967 105 V CB 1.241 33.109 31.823 0.075 0.000 0.988 105 V HN 0.668 nan 8.190 nan 0.000 0.473 106 S N 6.656 122.444 115.700 0.147 0.000 2.259 106 S HA 0.554 5.024 4.470 0.000 0.000 0.181 106 S C -2.377 172.287 174.600 0.107 0.000 1.589 106 S CA -1.234 57.051 58.200 0.142 0.000 1.234 106 S CB 0.557 63.878 63.200 0.202 0.000 1.119 106 S HN 0.853 nan 8.310 nan 0.000 0.458 107 P HA 0.280 nan 4.420 nan 0.000 0.269 107 P C -0.740 176.410 177.300 -0.251 0.000 1.209 107 P CA -0.184 62.719 63.100 -0.327 0.000 0.776 107 P CB 0.334 31.923 31.700 -0.184 0.000 0.876 108 R N 2.543 122.760 120.500 -0.471 0.000 2.507 108 R HA 0.493 4.833 4.340 0.000 0.000 0.298 108 R C -1.289 174.677 176.300 -0.557 0.000 1.087 108 R CA -0.371 55.508 56.100 -0.368 0.000 0.917 108 R CB 0.076 30.214 30.300 -0.269 0.000 1.173 108 R HN 0.370 nan 8.270 nan 0.000 0.472 109 L N 3.731 124.710 121.223 -0.406 0.000 2.334 109 L HA 0.631 4.971 4.340 0.000 0.000 0.270 109 L C -0.891 175.689 176.870 -0.484 0.000 1.018 109 L CA -1.175 53.464 54.840 -0.335 0.000 0.811 109 L CB 1.275 43.352 42.059 0.030 0.000 1.271 109 L HN 0.499 nan 8.230 nan 0.000 0.443 110 Y N 0.771 121.175 120.300 0.173 0.000 2.442 110 Y HA 0.381 4.931 4.550 0.000 0.000 0.344 110 Y C -0.445 175.568 175.900 0.188 0.000 0.976 110 Y CA -1.153 56.995 58.100 0.080 0.000 1.040 110 Y CB 1.767 40.249 38.460 0.037 0.000 1.228 110 Y HN 0.231 nan 8.280 nan 0.000 0.451 111 L N 4.562 125.957 121.223 0.287 0.000 2.407 111 L HA 0.330 4.670 4.340 0.000 0.000 0.282 111 L C -0.795 176.206 176.870 0.219 0.000 1.110 111 L CA -0.043 54.942 54.840 0.241 0.000 0.863 111 L CB -0.439 41.709 42.059 0.148 0.000 1.207 111 L HN 0.613 nan 8.230 nan 0.000 0.454 112 L N 4.576 125.882 121.223 0.138 0.000 2.357 112 L HA 0.458 4.798 4.340 0.000 0.000 0.273 112 L C -0.239 176.625 176.870 -0.009 0.000 1.080 112 L CA 0.013 54.868 54.840 0.026 0.000 0.803 112 L CB 1.386 43.319 42.059 -0.210 0.000 1.174 112 L HN 0.658 nan 8.230 nan 0.000 0.443 113 D N 0.573 120.962 120.400 -0.018 0.000 2.326 113 D HA 0.227 4.867 4.640 0.000 0.000 0.251 113 D C 0.952 177.234 176.300 -0.029 0.000 1.023 113 D CA 0.087 54.089 54.000 0.005 0.000 0.966 113 D CB 2.102 42.924 40.800 0.036 0.000 1.156 113 D HN 0.561 nan 8.370 nan 0.000 0.494 114 S N 0.676 116.373 115.700 -0.006 0.000 2.407 114 S HA -0.252 4.218 4.470 0.000 0.000 0.235 114 S C 1.053 175.647 174.600 -0.009 0.000 1.036 114 S CA 2.134 60.329 58.200 -0.007 0.000 1.013 114 S CB -0.463 62.740 63.200 0.006 0.000 0.820 114 S HN 0.632 nan 8.310 nan 0.000 0.476 115 D N -0.510 119.885 120.400 -0.009 0.000 2.363 115 D HA 0.217 4.857 4.640 0.000 0.000 0.226 115 D C 1.237 177.524 176.300 -0.022 0.000 1.020 115 D CA 0.825 54.820 54.000 -0.008 0.000 0.892 115 D CB -0.960 39.838 40.800 -0.002 0.000 0.900 115 D HN 0.517 nan 8.370 nan 0.000 0.531 116 G N -0.339 108.433 108.800 -0.047 0.000 2.142 116 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 116 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 116 G C -0.343 174.481 174.900 -0.127 0.000 1.015 116 G CA -0.069 44.989 45.100 -0.070 0.000 0.716 116 G HN 0.461 nan 8.290 nan 0.000 0.508 117 E N -0.985 119.132 120.200 -0.140 0.000 2.314 117 E HA 0.478 4.828 4.350 0.000 0.000 0.272 117 E C -0.615 175.899 176.600 -0.143 0.000 0.884 117 E CA -1.222 55.063 56.400 -0.193 0.000 0.753 117 E CB 1.345 30.993 29.700 -0.086 0.000 1.213 117 E HN 0.162 nan 8.360 nan 0.000 0.432 118 Y N 0.432 120.721 120.300 -0.019 0.000 2.811 118 Y HA -0.063 4.488 4.550 0.000 0.000 0.334 118 Y C 0.639 176.516 175.900 -0.039 0.000 1.247 118 Y CA -0.162 57.919 58.100 -0.033 0.000 1.526 118 Y CB 0.005 38.427 38.460 -0.064 0.000 1.284 118 Y HN 0.192 nan 8.280 nan 0.000 0.586 119 V N 5.795 125.788 119.914 0.132 0.000 2.493 119 V HA -0.079 4.041 4.120 0.000 0.000 0.292 119 V C 0.465 176.542 176.094 -0.028 0.000 1.016 119 V CA -0.140 62.189 62.300 0.049 0.000 1.097 119 V CB -0.079 31.756 31.823 0.020 0.000 0.947 119 V HN 0.566 nan 8.190 nan 0.000 0.479 120 M N 6.429 126.023 119.600 -0.010 0.000 2.974 120 M HA 0.303 4.783 4.480 0.000 0.000 0.301 120 M C -0.257 175.978 176.300 -0.109 0.000 1.409 120 M CA -0.142 55.126 55.300 -0.052 0.000 1.515 120 M CB -0.299 32.296 32.600 -0.008 0.000 1.163 120 M HN 0.419 nan 8.290 nan 0.000 0.520 121 L N 3.190 124.257 121.223 -0.261 0.000 2.513 121 L HA 0.030 4.370 4.340 0.000 0.000 0.272 121 L C 0.652 177.400 176.870 -0.203 0.000 1.187 121 L CA 0.526 55.133 54.840 -0.389 0.000 0.895 121 L CB -0.052 41.643 42.059 -0.608 0.000 1.147 121 L HN 0.486 nan 8.230 nan 0.000 0.483 122 K N 5.334 125.680 120.400 -0.089 0.000 2.423 122 K HA 0.305 4.625 4.320 0.000 0.000 0.234 122 K C 0.479 177.079 176.600 -0.000 0.000 1.051 122 K CA -0.237 56.026 56.287 -0.039 0.000 1.021 122 K CB 0.907 33.419 32.500 0.021 0.000 1.474 122 K HN 0.567 nan 8.250 nan 0.000 0.474 123 L N 1.017 122.188 121.223 -0.085 0.000 2.591 123 L HA 0.064 4.404 4.340 0.000 0.000 0.228 123 L C 0.562 177.419 176.870 -0.021 0.000 1.133 123 L CA -0.256 54.576 54.840 -0.014 0.000 0.880 123 L CB -0.402 41.608 42.059 -0.082 0.000 1.033 123 L HN 0.472 nan 8.230 nan 0.000 0.450 124 N N 1.409 120.065 118.700 -0.074 0.000 2.440 124 N HA 0.122 4.862 4.740 0.000 0.000 0.265 124 N C 1.113 176.674 175.510 0.085 0.000 1.239 124 N CA 1.101 54.137 53.050 -0.023 0.000 0.909 124 N CB 0.575 39.040 38.487 -0.037 0.000 1.066 124 N HN 0.277 nan 8.380 nan 0.000 0.474 125 G N 1.560 110.450 108.800 0.149 0.000 2.221 125 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 125 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 125 G C -0.030 174.962 174.900 0.155 0.000 1.041 125 G CA 0.607 45.790 45.100 0.139 0.000 0.807 125 G HN 0.671 nan 8.290 nan 0.000 0.502 126 Q N -1.173 118.766 119.800 0.232 0.000 3.078 126 Q HA 0.644 4.985 4.340 0.000 0.000 0.348 126 Q C -0.467 175.693 176.000 0.267 0.000 0.861 126 Q CA -0.584 55.353 55.803 0.224 0.000 0.822 126 Q CB 1.341 30.216 28.738 0.229 0.000 1.395 126 Q HN 0.603 nan 8.270 nan 0.000 0.497 127 E N 0.409 120.759 120.200 0.250 0.000 2.321 127 E HA 0.579 4.929 4.350 0.000 0.000 0.278 127 E C -1.754 175.022 176.600 0.294 0.000 0.902 127 E CA -0.796 55.729 56.400 0.209 0.000 0.758 127 E CB 1.760 31.519 29.700 0.099 0.000 1.213 127 E HN 0.283 nan 8.360 nan 0.000 0.426 128 L N 1.974 123.377 121.223 0.301 0.000 2.322 128 L HA 0.678 5.018 4.340 0.000 0.000 0.281 128 L C -1.171 175.893 176.870 0.323 0.000 1.014 128 L CA -0.153 54.918 54.840 0.385 0.000 0.815 128 L CB 1.884 44.173 42.059 0.382 0.000 1.247 128 L HN 0.662 nan 8.230 nan 0.000 0.421 129 S N 4.382 120.293 115.700 0.352 0.000 2.536 129 S HA 0.915 5.385 4.470 0.000 0.000 0.287 129 S C -1.113 173.711 174.600 0.373 0.000 1.101 129 S CA -0.423 57.919 58.200 0.236 0.000 0.950 129 S CB 0.774 64.052 63.200 0.129 0.000 1.056 129 S HN 0.580 nan 8.310 nan 0.000 0.481 130 F N 0.479 120.529 119.950 0.166 0.000 2.779 130 F HA 0.694 5.221 4.527 0.000 0.000 0.316 130 F C -1.449 174.430 175.800 0.132 0.000 1.164 130 F CA -1.078 57.024 58.000 0.171 0.000 0.924 130 F CB 0.699 39.809 39.000 0.184 0.000 1.348 130 F HN 0.289 nan 8.300 nan 0.000 0.467 131 D N 1.722 122.313 120.400 0.319 0.000 2.256 131 D HA 0.581 5.221 4.640 0.000 0.000 0.246 131 D C -0.839 175.592 176.300 0.219 0.000 1.042 131 D CA -0.162 53.914 54.000 0.126 0.000 0.841 131 D CB 2.500 43.362 40.800 0.104 0.000 1.223 131 D HN 0.685 nan 8.370 nan 0.000 0.470 132 V N -0.882 118.992 119.914 -0.066 0.000 2.914 132 V HA 0.598 4.718 4.120 0.000 0.000 0.314 132 V C -0.717 175.232 176.094 -0.242 0.000 1.084 132 V CA -0.902 61.355 62.300 -0.071 0.000 0.963 132 V CB 2.536 34.349 31.823 -0.016 0.000 1.025 132 V HN 0.302 nan 8.190 nan 0.000 0.432 133 D N 2.430 122.740 120.400 -0.149 0.000 2.412 133 D HA 0.406 5.046 4.640 0.000 0.000 0.276 133 D C 0.701 176.938 176.300 -0.104 0.000 1.196 133 D CA -0.303 53.639 54.000 -0.097 0.000 0.905 133 D CB 0.797 41.564 40.800 -0.054 0.000 1.081 133 D HN 0.595 nan 8.370 nan 0.000 0.502 134 L N 1.275 122.479 121.223 -0.031 0.000 2.610 134 L HA -0.034 4.306 4.340 0.000 0.000 0.232 134 L C 2.271 179.106 176.870 -0.057 0.000 1.149 134 L CA 0.373 55.206 54.840 -0.012 0.000 0.872 134 L CB -0.568 41.576 42.059 0.141 0.000 0.992 134 L HN 0.278 nan 8.230 nan 0.000 0.447 135 S N 1.094 116.757 115.700 -0.063 0.000 2.389 135 S HA -0.329 4.141 4.470 0.000 0.000 0.231 135 S C 2.151 176.668 174.600 -0.139 0.000 1.052 135 S CA 1.398 59.547 58.200 -0.085 0.000 1.053 135 S CB -0.427 62.732 63.200 -0.068 0.000 0.886 135 S HN 0.451 nan 8.310 nan 0.000 0.456 136 A N 2.376 125.050 122.820 -0.243 0.000 1.854 136 A HA 0.319 4.639 4.320 0.000 0.000 0.214 136 A C 1.266 178.725 177.584 -0.208 0.000 1.192 136 A CA 0.587 52.436 52.037 -0.314 0.000 0.611 136 A CB -0.855 17.720 19.000 -0.709 0.000 0.832 136 A HN 0.569 nan 8.150 nan 0.000 0.442 137 L N 2.126 123.237 121.223 -0.187 0.000 2.654 137 L HA 0.115 4.455 4.340 0.000 0.000 0.271 137 L C -1.984 174.826 176.870 -0.100 0.000 1.169 137 L CA -1.152 53.610 54.840 -0.130 0.000 0.947 137 L CB -0.146 41.851 42.059 -0.104 0.000 1.232 137 L HN 0.315 nan 8.230 nan 0.000 0.486 138 P HA 0.186 nan 4.420 nan 0.000 0.325 138 P C -0.642 176.599 177.300 -0.097 0.000 1.298 138 P CA -1.012 62.036 63.100 -0.086 0.000 0.771 138 P CB 0.839 32.492 31.700 -0.078 0.000 1.389 139 c N -0.399 118.143 118.600 -0.096 0.000 2.590 139 c HA 0.394 4.964 4.570 0.000 0.000 0.411 139 c C 1.925 175.940 174.090 -0.124 0.000 1.420 139 c CA 2.175 58.435 56.329 -0.115 0.000 1.643 139 c CB -1.410 41.039 42.510 -0.103 0.000 2.528 139 c HN 0.952 nan 8.230 nan 0.000 0.606 140 G N 2.751 111.453 108.800 -0.164 0.000 2.279 140 G HA2 -0.153 3.807 3.960 0.000 0.000 0.223 140 G HA3 -0.153 3.807 3.960 0.000 0.000 0.223 140 G C 0.037 174.804 174.900 -0.222 0.000 1.015 140 G CA -0.108 44.894 45.100 -0.164 0.000 0.621 140 G HN 0.643 nan 8.290 nan 0.000 0.506 141 E N 0.915 120.992 120.200 -0.205 0.000 2.373 141 E HA 0.342 4.692 4.350 0.000 0.000 0.263 141 E C -0.222 176.172 176.600 -0.343 0.000 1.073 141 E CA -0.345 55.910 56.400 -0.242 0.000 0.894 141 E CB 0.883 30.486 29.700 -0.163 0.000 1.008 141 E HN 0.461 nan 8.360 nan 0.000 0.420 142 N N 1.050 119.474 118.700 -0.460 0.000 2.623 142 N HA 0.243 4.983 4.740 0.000 0.000 0.256 142 N C -0.579 174.805 175.510 -0.210 0.000 1.045 142 N CA -0.279 52.474 53.050 -0.495 0.000 0.863 142 N CB 0.956 38.766 38.487 -1.128 0.000 1.182 142 N HN 0.429 nan 8.380 nan 0.000 0.523 143 G N 1.140 109.931 108.800 -0.015 0.000 2.467 143 G HA2 0.396 4.356 3.960 0.000 0.000 0.257 143 G HA3 0.396 4.356 3.960 0.000 0.000 0.257 143 G C -0.730 174.357 174.900 0.312 0.000 1.227 143 G CA -0.007 45.193 45.100 0.167 0.000 0.835 143 G HN 0.405 nan 8.290 nan 0.000 0.556 144 S N 0.022 115.987 115.700 0.443 0.000 2.572 144 S HA 0.462 4.932 4.470 0.000 0.000 0.274 144 S C -1.515 173.118 174.600 0.056 0.000 1.150 144 S CA -0.490 57.926 58.200 0.361 0.000 0.944 144 S CB 1.733 65.254 63.200 0.534 0.000 1.071 144 S HN 0.650 nan 8.310 nan 0.000 0.479 145 L N 5.170 126.334 121.223 -0.098 0.000 2.471 145 L HA 0.691 5.031 4.340 0.000 0.000 0.263 145 L C -1.675 175.064 176.870 -0.218 0.000 0.985 145 L CA -0.393 54.134 54.840 -0.522 0.000 0.868 145 L CB 0.330 41.839 42.059 -0.917 0.000 1.203 145 L HN 0.710 nan 8.230 nan 0.000 0.429 146 Y N 2.857 123.018 120.300 -0.232 0.000 2.588 146 Y HA 0.815 5.365 4.550 0.000 0.000 0.343 146 Y C -1.672 174.123 175.900 -0.174 0.000 1.065 146 Y CA -1.827 56.198 58.100 -0.125 0.000 1.038 146 Y CB 1.122 39.563 38.460 -0.031 0.000 1.297 146 Y HN 0.324 nan 8.280 nan 0.000 0.467 147 L N 2.560 123.833 121.223 0.082 0.000 2.309 147 L HA 0.712 5.052 4.340 0.000 0.000 0.282 147 L C -0.209 176.674 176.870 0.022 0.000 1.036 147 L CA -0.458 54.355 54.840 -0.046 0.000 0.806 147 L CB 1.811 43.805 42.059 -0.108 0.000 1.220 147 L HN 0.720 nan 8.230 nan 0.000 0.429 148 S N 0.955 116.618 115.700 -0.062 0.000 2.513 148 S HA 0.295 4.765 4.470 0.000 0.000 0.299 148 S C -0.452 174.018 174.600 -0.216 0.000 1.087 148 S CA -0.627 57.487 58.200 -0.143 0.000 1.012 148 S CB 1.900 64.988 63.200 -0.187 0.000 1.044 148 S HN 0.576 nan 8.310 nan 0.000 0.485 149 Q N 3.011 122.681 119.800 -0.215 0.000 3.027 149 Q HA 0.262 4.602 4.340 0.000 0.000 0.260 149 Q C -0.622 175.262 176.000 -0.192 0.000 1.379 149 Q CA 0.026 55.725 55.803 -0.174 0.000 1.038 149 Q CB -0.202 28.464 28.738 -0.121 0.000 1.578 149 Q HN 0.589 nan 8.270 nan 0.000 0.571 150 M N 0.307 119.760 119.600 -0.246 0.000 2.368 150 M HA 0.224 4.704 4.480 0.000 0.000 0.311 150 M C -0.128 176.126 176.300 -0.077 0.000 1.168 150 M CA -0.685 54.471 55.300 -0.240 0.000 1.044 150 M CB 0.760 33.105 32.600 -0.426 0.000 1.506 150 M HN 0.251 nan 8.290 nan 0.000 0.475 151 D N 0.948 121.363 120.400 0.024 0.000 2.371 151 D HA -0.007 4.633 4.640 0.000 0.000 0.256 151 D C 1.181 177.571 176.300 0.149 0.000 1.193 151 D CA -0.019 54.027 54.000 0.077 0.000 0.881 151 D CB 0.821 41.677 40.800 0.094 0.000 1.143 151 D HN 0.669 nan 8.370 nan 0.000 0.473 152 E N 2.656 122.929 120.200 0.121 0.000 2.208 152 E HA -0.375 3.975 4.350 0.000 0.000 0.202 152 E C 0.645 177.299 176.600 0.090 0.000 1.014 152 E CA 1.037 57.534 56.400 0.162 0.000 0.819 152 E CB -0.229 29.512 29.700 0.068 0.000 0.735 152 E HN 0.312 nan 8.360 nan 0.000 0.469 153 N N 0.157 118.881 118.700 0.041 0.000 2.458 153 N HA 0.128 4.868 4.740 0.000 0.000 0.274 153 N C 0.024 175.543 175.510 0.015 0.000 1.242 153 N CA 0.500 53.525 53.050 -0.042 0.000 0.904 153 N CB 0.536 39.009 38.487 -0.022 0.000 1.206 153 N HN 0.333 nan 8.380 nan 0.000 0.510 154 G N 0.335 109.220 108.800 0.141 0.000 2.379 154 G HA2 -0.252 3.708 3.960 0.000 0.000 0.297 154 G HA3 -0.252 3.708 3.960 0.000 0.000 0.297 154 G C 1.027 175.985 174.900 0.096 0.000 1.004 154 G CA 0.654 45.878 45.100 0.206 0.000 0.921 154 G HN 1.042 nan 8.290 nan 0.000 0.511 155 G N -1.563 107.286 108.800 0.081 0.000 2.233 155 G HA2 0.095 4.055 3.960 0.000 0.000 0.270 155 G HA3 0.095 4.055 3.960 0.000 0.000 0.270 155 G C 0.867 175.780 174.900 0.023 0.000 1.011 155 G CA 1.175 46.303 45.100 0.047 0.000 0.762 155 G HN 2.363 nan 8.290 nan 0.000 0.511 156 A N -0.142 122.695 122.820 0.027 0.000 2.548 156 A HA 0.501 4.821 4.320 0.000 0.000 0.247 156 A C 0.838 178.423 177.584 0.002 0.000 1.067 156 A CA 0.977 53.029 52.037 0.026 0.000 0.757 156 A CB -0.086 18.935 19.000 0.035 0.000 0.996 156 A HN 1.199 nan 8.150 nan 0.000 0.504 157 N N 1.200 119.897 118.700 -0.006 0.000 3.427 157 N HA 0.260 5.000 4.740 0.000 0.000 0.364 157 N C 0.566 175.998 175.510 -0.130 0.000 1.538 157 N CA -0.775 52.242 53.050 -0.056 0.000 0.662 157 N CB 0.512 38.977 38.487 -0.037 0.000 1.881 157 N HN 0.529 nan 8.380 nan 0.000 0.634 158 Q N -1.192 118.432 119.800 -0.293 0.000 2.230 158 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 158 Q C 0.550 176.229 176.000 -0.536 0.000 0.963 158 Q CA 1.428 56.941 55.803 -0.483 0.000 0.866 158 Q CB -0.077 28.202 28.738 -0.764 0.000 0.931 158 Q HN 0.581 nan 8.270 nan 0.000 0.452 159 Y N -0.898 119.404 120.300 0.002 0.000 2.449 159 Y HA 0.181 4.731 4.550 0.000 0.000 0.254 159 Y C 0.515 176.436 175.900 0.035 0.000 1.140 159 Y CA -0.314 57.791 58.100 0.008 0.000 1.272 159 Y CB 0.492 38.963 38.460 0.018 0.000 1.114 159 Y HN -0.040 nan 8.280 nan 0.000 0.525 160 N N -0.023 118.748 118.700 0.118 0.000 2.573 160 N HA 0.135 4.875 4.740 0.000 0.000 0.262 160 N C -0.127 175.423 175.510 0.067 0.000 1.029 160 N CA 0.077 53.206 53.050 0.131 0.000 0.882 160 N CB 1.290 39.858 38.487 0.134 0.000 1.204 160 N HN -0.032 nan 8.380 nan 0.000 0.519 161 T N 0.791 115.366 114.554 0.035 0.000 3.044 161 T HA 0.158 4.508 4.350 0.000 0.000 0.250 161 T C 1.687 176.415 174.700 0.046 0.000 1.081 161 T CA 0.532 62.642 62.100 0.017 0.000 1.040 161 T CB 0.400 69.258 68.868 -0.016 0.000 0.962 161 T HN 0.526 nan 8.240 nan 0.000 0.506 162 A N 1.606 124.453 122.820 0.045 0.000 1.841 162 A HA 0.429 4.749 4.320 0.000 0.000 0.214 162 A C 1.935 179.699 177.584 0.300 0.000 1.195 162 A CA 1.459 53.534 52.037 0.062 0.000 0.611 162 A CB -1.346 17.543 19.000 -0.184 0.000 0.835 162 A HN 0.714 nan 8.150 nan 0.000 0.443 163 G N -1.627 107.348 108.800 0.293 0.000 2.574 163 G HA2 -0.021 3.939 3.960 0.000 0.000 0.282 163 G HA3 -0.021 3.939 3.960 0.000 0.000 0.282 163 G C 1.270 176.300 174.900 0.218 0.000 1.257 163 G CA 1.537 46.758 45.100 0.202 0.000 0.956 163 G HN 1.606 nan 8.290 nan 0.000 0.560 164 A N -0.623 122.173 122.820 -0.040 0.000 2.070 164 A HA -0.037 4.283 4.320 0.000 0.000 0.220 164 A C 2.135 179.669 177.584 -0.084 0.000 1.159 164 A CA 2.171 53.977 52.037 -0.386 0.000 0.656 164 A CB -0.439 17.878 19.000 -1.137 0.000 0.800 164 A HN 0.652 nan 8.150 nan 0.000 0.453 165 N N -1.449 117.309 118.700 0.098 0.000 2.453 165 N HA -0.105 4.635 4.740 0.000 0.000 0.183 165 N C -0.148 175.441 175.510 0.132 0.000 1.041 165 N CA 1.079 54.235 53.050 0.176 0.000 0.900 165 N CB -0.157 38.464 38.487 0.223 0.000 0.961 165 N HN 0.659 nan 8.380 nan 0.000 0.443 166 Y N -0.884 119.573 120.300 0.262 0.000 2.715 166 Y HA 0.327 4.877 4.550 0.000 0.000 0.255 166 Y C 1.152 177.306 175.900 0.423 0.000 1.139 166 Y CA -0.489 57.768 58.100 0.262 0.000 1.151 166 Y CB 0.434 38.943 38.460 0.081 0.000 1.201 166 Y HN -0.073 nan 8.280 nan 0.000 0.556 167 G N 1.000 110.165 108.800 0.609 0.000 2.323 167 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 167 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 167 G C 0.258 175.586 174.900 0.714 0.000 1.040 167 G CA 0.648 46.213 45.100 0.775 0.000 0.942 167 G HN 0.375 nan 8.290 nan 0.000 0.506 168 S N -0.795 115.265 115.700 0.601 0.000 2.584 168 S HA 0.607 5.077 4.470 0.000 0.000 0.273 168 S C 1.418 176.105 174.600 0.146 0.000 1.311 168 S CA 1.159 59.519 58.200 0.266 0.000 1.034 168 S CB 0.900 64.148 63.200 0.080 0.000 0.939 168 S HN 2.203 nan 8.310 nan 0.000 0.513 169 G N 2.382 111.178 108.800 -0.006 0.000 2.248 169 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 169 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 169 G C -0.329 174.515 174.900 -0.094 0.000 1.082 169 G CA 0.311 45.439 45.100 0.047 0.000 0.863 169 G HN 0.859 nan 8.290 nan 0.000 0.495 170 Y N 0.114 120.296 120.300 -0.197 0.000 2.296 170 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 170 Y C 1.008 176.565 175.900 -0.572 0.000 1.292 170 Y CA 0.006 57.916 58.100 -0.317 0.000 1.490 170 Y CB 0.832 39.268 38.460 -0.040 0.000 1.359 170 Y HN 1.189 nan 8.280 nan 0.000 0.599 171 c N 2.177 119.751 118.600 -1.710 0.000 3.197 171 c HA 0.704 5.274 4.570 0.000 0.000 0.343 171 c C -1.842 171.472 174.090 -1.294 0.000 1.291 171 c CA -0.598 54.857 56.329 -1.455 0.000 1.191 171 c CB 0.853 42.305 42.510 -1.765 0.000 1.444 171 c HN 1.093 nan 8.230 nan 0.000 0.468 172 D N -0.006 119.944 120.400 -0.750 0.000 2.713 172 D HA 0.612 5.252 4.640 0.000 0.000 0.306 172 D C 0.569 176.656 176.300 -0.354 0.000 1.299 172 D CA -0.092 53.596 54.000 -0.520 0.000 0.823 172 D CB 0.972 41.504 40.800 -0.448 0.000 1.353 172 D HN 1.332 nan 8.370 nan 0.000 0.447 173 A N -0.694 121.916 122.820 -0.351 0.000 2.070 173 A HA -0.173 4.147 4.320 0.000 0.000 0.220 173 A C 1.623 179.093 177.584 -0.189 0.000 1.159 173 A CA 1.290 53.176 52.037 -0.251 0.000 0.656 173 A CB -0.713 18.132 19.000 -0.258 0.000 0.800 173 A HN 0.422 nan 8.150 nan 0.000 0.453 174 Q N -1.596 118.077 119.800 -0.211 0.000 2.437 174 Q HA -0.034 4.306 4.340 0.000 0.000 0.210 174 Q C 0.691 176.633 176.000 -0.096 0.000 0.972 174 Q CA 0.693 56.410 55.803 -0.143 0.000 0.903 174 Q CB -1.053 27.597 28.738 -0.147 0.000 0.967 174 Q HN 0.699 nan 8.270 nan 0.000 0.486 175 c N 1.820 120.360 118.600 -0.100 0.000 3.896 175 c HA -0.108 4.462 4.570 0.000 0.000 0.300 175 c C -1.960 172.127 174.090 -0.006 0.000 1.322 175 c CA -0.962 55.344 56.329 -0.037 0.000 2.130 175 c CB -2.199 40.299 42.510 -0.020 0.000 1.363 175 c HN 0.342 nan 8.230 nan 0.000 0.642 176 P HA 0.353 nan 4.420 nan 0.000 0.271 176 P C 0.030 177.369 177.300 0.066 0.000 1.216 176 P CA 0.556 63.671 63.100 0.024 0.000 0.771 176 P CB 0.721 32.442 31.700 0.035 0.000 0.864 177 V N 2.075 122.021 119.914 0.052 0.000 2.488 177 V HA 0.322 4.442 4.120 0.000 0.000 0.277 177 V C 0.282 176.412 176.094 0.060 0.000 1.046 177 V CA -0.300 62.032 62.300 0.053 0.000 0.986 177 V CB -0.014 31.836 31.823 0.045 0.000 0.989 177 V HN 0.493 nan 8.190 nan 0.000 0.475 178 Q N 2.276 122.114 119.800 0.063 0.000 2.433 178 Q HA 0.451 4.791 4.340 0.000 0.000 0.279 178 Q C 0.714 176.725 176.000 0.019 0.000 1.105 178 Q CA -0.673 55.179 55.803 0.082 0.000 0.815 178 Q CB 2.196 31.024 28.738 0.150 0.000 1.403 178 Q HN 0.704 nan 8.270 nan 0.000 0.435 179 T N -0.368 114.224 114.554 0.063 0.000 2.867 179 T HA -0.059 4.291 4.350 0.000 0.000 0.268 179 T C -0.182 174.374 174.700 -0.241 0.000 1.057 179 T CA 1.114 63.170 62.100 -0.072 0.000 1.136 179 T CB 0.133 69.062 68.868 0.101 0.000 0.874 179 T HN 0.385 nan 8.240 nan 0.000 0.466 180 W N 2.607 123.877 121.300 -0.049 0.000 2.391 180 W HA 0.470 5.130 4.660 0.000 0.000 0.312 180 W C -0.202 176.248 176.519 -0.114 0.000 1.003 180 W CA -1.085 56.172 57.345 -0.147 0.000 1.375 180 W CB 0.531 29.773 29.460 -0.363 0.000 1.253 180 W HN -0.118 nan 8.180 nan 0.000 0.416 181 R N 3.649 124.164 120.500 0.026 0.000 2.196 181 R HA 0.031 4.371 4.340 0.000 0.000 0.340 181 R C 0.630 176.944 176.300 0.023 0.000 1.043 181 R CA 0.023 56.162 56.100 0.065 0.000 0.883 181 R CB 0.161 30.417 30.300 -0.073 0.000 1.078 181 R HN 0.498 nan 8.270 nan 0.000 0.462 182 N N 2.784 121.623 118.700 0.231 0.000 2.738 182 N HA -0.214 4.526 4.740 0.000 0.000 0.249 182 N C 0.457 175.989 175.510 0.037 0.000 1.047 182 N CA 1.517 54.683 53.050 0.193 0.000 0.707 182 N CB -1.047 37.375 38.487 -0.109 0.000 0.937 182 N HN 1.028 nan 8.380 nan 0.000 0.545 183 G N -2.716 106.068 108.800 -0.027 0.000 2.205 183 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 183 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 183 G C 0.249 175.188 174.900 0.065 0.000 0.980 183 G CA 0.700 45.748 45.100 -0.088 0.000 0.632 183 G HN 0.757 nan 8.290 nan 0.000 0.533 184 T N 0.769 115.366 114.554 0.072 0.000 2.885 184 T HA 0.568 4.918 4.350 0.000 0.000 0.285 184 T C -0.098 174.527 174.700 -0.125 0.000 1.019 184 T CA -0.502 61.628 62.100 0.051 0.000 1.010 184 T CB 2.245 71.106 68.868 -0.011 0.000 1.022 184 T HN 0.713 nan 8.240 nan 0.000 0.466 185 L N 3.775 124.809 121.223 -0.316 0.000 2.597 185 L HA 0.123 4.463 4.340 0.000 0.000 0.271 185 L C 0.792 177.391 176.870 -0.451 0.000 1.157 185 L CA 0.224 54.624 54.840 -0.734 0.000 0.928 185 L CB -0.536 41.146 42.059 -0.630 0.000 1.216 185 L HN 0.678 nan 8.230 nan 0.000 0.481 186 N N 2.862 121.303 118.700 -0.431 0.000 2.383 186 N HA -0.102 4.639 4.740 0.000 0.000 0.295 186 N C 0.688 175.953 175.510 -0.408 0.000 1.281 186 N CA 0.475 53.327 53.050 -0.330 0.000 1.048 186 N CB 0.362 38.684 38.487 -0.274 0.000 1.455 186 N HN 0.873 nan 8.380 nan 0.000 0.488 187 T N -1.615 112.762 114.554 -0.295 0.000 3.100 187 T HA -0.049 4.301 4.350 0.000 0.000 0.253 187 T C 1.545 176.184 174.700 -0.102 0.000 1.118 187 T CA 0.577 62.535 62.100 -0.237 0.000 1.058 187 T CB 0.043 68.819 68.868 -0.154 0.000 0.953 187 T HN 0.392 nan 8.240 nan 0.000 0.515 188 S N -0.066 115.576 115.700 -0.097 0.000 2.540 188 S HA 0.138 4.608 4.470 0.000 0.000 0.218 188 S C 0.159 174.837 174.600 0.129 0.000 0.977 188 S CA -0.334 57.885 58.200 0.031 0.000 0.918 188 S CB -0.649 62.535 63.200 -0.027 0.000 0.806 188 S HN 0.590 nan 8.310 nan 0.000 0.496 189 H N 1.302 120.327 119.070 -0.075 0.000 2.677 189 H HA -0.126 4.430 4.556 0.000 0.000 0.321 189 H C -0.274 175.026 175.328 -0.048 0.000 1.171 189 H CA 1.033 57.046 56.048 -0.059 0.000 1.139 189 H CB -2.247 27.486 29.762 -0.049 0.000 1.515 189 H HN 0.644 nan 8.280 nan 0.000 0.423 190 Q N -0.157 119.644 119.800 0.001 0.000 2.257 190 Q HA 0.577 4.917 4.340 0.000 0.000 0.262 190 Q C 1.166 177.162 176.000 -0.007 0.000 0.997 190 Q CA -0.422 55.375 55.803 -0.009 0.000 0.873 190 Q CB 2.183 30.892 28.738 -0.049 0.000 1.312 190 Q HN 0.462 nan 8.270 nan 0.000 0.450 191 G N 0.290 109.096 108.800 0.011 0.000 2.621 191 G HA2 0.306 4.266 3.960 0.000 0.000 0.271 191 G HA3 0.306 4.266 3.960 0.000 0.000 0.271 191 G C -1.329 173.622 174.900 0.085 0.000 1.236 191 G CA -0.013 45.115 45.100 0.047 0.000 0.958 191 G HN 0.420 nan 8.290 nan 0.000 0.512 192 F N 0.430 120.340 119.950 -0.067 0.000 2.771 192 F HA 0.433 4.960 4.527 0.000 0.000 0.365 192 F C -0.331 175.398 175.800 -0.119 0.000 1.169 192 F CA -1.804 56.142 58.000 -0.090 0.000 1.093 192 F CB 0.513 39.455 39.000 -0.098 0.000 1.363 192 F HN 0.396 nan 8.300 nan 0.000 0.496 193 c N 3.961 122.731 118.600 0.283 0.000 2.350 193 c HA 0.819 5.389 4.570 0.000 0.000 0.348 193 c C 0.123 174.278 174.090 0.108 0.000 1.260 193 c CA -0.673 55.712 56.329 0.094 0.000 1.966 193 c CB -0.361 42.167 42.510 0.030 0.000 2.380 193 c HN 0.972 nan 8.230 nan 0.000 0.535 194 c N 2.757 121.323 118.600 -0.058 0.000 3.284 194 c HA 0.474 5.044 4.570 0.000 0.000 0.338 194 c C -0.807 173.197 174.090 -0.144 0.000 1.237 194 c CA -0.960 55.317 56.329 -0.086 0.000 1.276 194 c CB 0.269 42.681 42.510 -0.164 0.000 1.601 194 c HN 0.865 nan 8.230 nan 0.000 0.494 195 N N 1.778 120.412 118.700 -0.110 0.000 2.407 195 N HA 0.181 4.921 4.740 0.000 0.000 0.250 195 N C -0.423 175.003 175.510 -0.140 0.000 1.236 195 N CA 0.869 53.857 53.050 -0.104 0.000 0.879 195 N CB 0.618 39.058 38.487 -0.078 0.000 1.088 195 N HN 0.865 nan 8.380 nan 0.000 0.450 196 E N 2.152 122.280 120.200 -0.120 0.000 2.302 196 E HA 0.180 4.530 4.350 0.000 0.000 0.263 196 E C -1.466 175.103 176.600 -0.052 0.000 0.897 196 E CA -0.647 55.660 56.400 -0.155 0.000 0.809 196 E CB 1.006 30.498 29.700 -0.348 0.000 1.270 196 E HN 0.311 nan 8.360 nan 0.000 0.410 197 M N 4.345 123.949 119.600 0.007 0.000 2.061 197 M HA 0.295 4.775 4.480 0.000 0.000 0.346 197 M C -1.460 174.935 176.300 0.158 0.000 1.112 197 M CA -0.298 55.061 55.300 0.099 0.000 1.021 197 M CB 0.917 33.560 32.600 0.072 0.000 1.530 197 M HN 0.220 nan 8.290 nan 0.000 0.437 198 D N 6.448 126.959 120.400 0.185 0.000 2.479 198 D HA 0.243 4.883 4.640 0.000 0.000 0.218 198 D C 1.045 177.502 176.300 0.262 0.000 1.131 198 D CA 0.125 54.257 54.000 0.220 0.000 0.916 198 D CB 0.445 41.343 40.800 0.163 0.000 1.022 198 D HN 0.652 nan 8.370 nan 0.000 0.515 199 I N 0.731 121.460 120.570 0.266 0.000 2.094 199 I HA -0.155 4.015 4.170 0.000 0.000 0.234 199 I C 0.877 177.190 176.117 0.326 0.000 1.063 199 I CA 0.826 62.299 61.300 0.289 0.000 1.328 199 I CB 0.029 38.206 38.000 0.295 0.000 1.058 199 I HN 0.191 nan 8.210 nan 0.000 0.400 200 L N 0.723 122.140 121.223 0.324 0.000 2.329 200 L HA 0.452 4.792 4.340 0.000 0.000 0.279 200 L C -0.562 176.498 176.870 0.317 0.000 1.014 200 L CA -0.085 54.977 54.840 0.370 0.000 0.814 200 L CB 1.280 43.636 42.059 0.495 0.000 1.257 200 L HN 0.167 nan 8.230 nan 0.000 0.424 201 E N 3.541 123.918 120.200 0.294 0.000 2.646 201 E HA 0.595 4.945 4.350 0.000 0.000 0.336 201 E C -1.002 175.702 176.600 0.173 0.000 1.027 201 E CA -0.094 56.477 56.400 0.286 0.000 0.765 201 E CB 0.655 30.569 29.700 0.356 0.000 1.545 201 E HN 0.991 nan 8.360 nan 0.000 0.382 202 G N 2.327 111.200 108.800 0.121 0.000 2.342 202 G HA2 0.278 4.238 3.960 0.000 0.000 0.297 202 G HA3 0.278 4.238 3.960 0.000 0.000 0.297 202 G C -1.373 173.554 174.900 0.045 0.000 1.313 202 G CA -0.431 44.682 45.100 0.022 0.000 0.830 202 G HN 0.484 nan 8.290 nan 0.000 0.506 203 N N -2.214 116.504 118.700 0.029 0.000 3.184 203 N HA 0.534 5.274 4.740 0.000 0.000 0.353 203 N C 1.263 176.853 175.510 0.134 0.000 1.441 203 N CA 0.315 53.385 53.050 0.033 0.000 0.723 203 N CB 0.634 39.079 38.487 -0.070 0.000 1.547 203 N HN 0.784 nan 8.380 nan 0.000 0.624 204 S N -1.943 113.783 115.700 0.043 0.000 2.607 204 S HA 0.105 4.575 4.470 0.000 0.000 0.224 204 S C 0.928 175.534 174.600 0.010 0.000 0.969 204 S CA 0.066 58.274 58.200 0.013 0.000 0.927 204 S CB -0.282 62.889 63.200 -0.048 0.000 0.772 204 S HN 0.397 nan 8.310 nan 0.000 0.533 205 R N 1.136 121.665 120.500 0.049 0.000 2.225 205 R HA 0.603 4.943 4.340 0.000 0.000 0.194 205 R C 0.750 177.125 176.300 0.124 0.000 0.957 205 R CA 0.817 56.935 56.100 0.030 0.000 1.042 205 R CB -0.437 29.830 30.300 -0.056 0.000 1.004 205 R HN 0.511 nan 8.270 nan 0.000 0.509 206 A N 0.790 123.705 122.820 0.160 0.000 2.564 206 A HA 0.571 4.891 4.320 0.000 0.000 0.291 206 A C -1.428 176.036 177.584 -0.199 0.000 1.102 206 A CA -0.441 51.604 52.037 0.012 0.000 0.660 206 A CB 1.280 20.204 19.000 -0.127 0.000 1.283 206 A HN 0.315 nan 8.150 nan 0.000 0.430 207 N N -1.445 116.983 118.700 -0.454 0.000 3.039 207 N HA 0.809 5.549 4.740 0.000 0.000 0.257 207 N C -0.970 174.438 175.510 -0.171 0.000 1.497 207 N CA -0.218 52.636 53.050 -0.327 0.000 0.861 207 N CB 1.808 39.983 38.487 -0.520 0.000 1.479 207 N HN 1.913 nan 8.380 nan 0.000 0.547 208 A N 0.204 123.022 122.820 -0.002 0.000 2.512 208 A HA 0.534 4.854 4.320 0.000 0.000 0.294 208 A C -2.104 175.591 177.584 0.185 0.000 1.054 208 A CA -0.541 51.548 52.037 0.086 0.000 0.756 208 A CB 1.034 20.139 19.000 0.174 0.000 1.293 208 A HN 0.666 nan 8.150 nan 0.000 0.395 209 L N 2.274 123.618 121.223 0.202 0.000 2.264 209 L HA 0.830 5.170 4.340 0.000 0.000 0.289 209 L C -0.480 176.532 176.870 0.238 0.000 1.044 209 L CA 0.670 55.657 54.840 0.246 0.000 0.807 209 L CB 1.166 43.388 42.059 0.272 0.000 1.192 209 L HN 0.643 nan 8.230 nan 0.000 0.425 210 T N 6.265 120.961 114.554 0.235 0.000 3.031 210 T HA 0.486 4.836 4.350 0.000 0.000 0.305 210 T C -2.823 172.022 174.700 0.243 0.000 0.985 210 T CA -0.879 61.347 62.100 0.209 0.000 1.008 210 T CB 1.682 70.692 68.868 0.236 0.000 1.005 210 T HN 0.361 nan 8.240 nan 0.000 0.444 211 P HA 0.415 nan 4.420 nan 0.000 0.296 211 P C -0.942 176.373 177.300 0.025 0.000 1.306 211 P CA -0.599 62.590 63.100 0.149 0.000 0.818 211 P CB 0.622 32.393 31.700 0.117 0.000 0.969 212 H N 0.833 119.881 119.070 -0.038 0.000 2.762 212 H HA 0.315 4.871 4.556 0.000 0.000 0.310 212 H C -0.192 175.071 175.328 -0.108 0.000 1.004 212 H CA -0.520 55.469 56.048 -0.097 0.000 1.267 212 H CB 1.245 30.921 29.762 -0.143 0.000 1.437 212 H HN 0.343 nan 8.280 nan 0.000 0.498 213 S N 2.085 117.766 115.700 -0.032 0.000 2.601 213 S HA 0.378 4.848 4.470 0.000 0.000 0.271 213 S C 0.107 174.649 174.600 -0.097 0.000 1.305 213 S CA -0.362 57.824 58.200 -0.022 0.000 1.022 213 S CB 0.916 64.143 63.200 0.045 0.000 0.940 213 S HN 0.582 nan 8.310 nan 0.000 0.525 214 c N 1.195 119.780 118.600 -0.026 0.000 2.994 214 c HA 0.709 5.279 4.570 0.000 0.000 0.305 214 c C 0.563 174.699 174.090 0.076 0.000 1.251 214 c CA -0.826 55.486 56.329 -0.029 0.000 1.478 214 c CB 1.758 44.232 42.510 -0.060 0.000 1.922 214 c HN 0.855 nan 8.230 nan 0.000 0.472 215 T N 0.531 115.160 114.554 0.126 0.000 2.910 215 T HA 0.505 4.855 4.350 0.000 0.000 0.279 215 T C 1.174 175.911 174.700 0.061 0.000 0.989 215 T CA 0.184 62.358 62.100 0.122 0.000 0.968 215 T CB 1.293 70.270 68.868 0.181 0.000 1.135 215 T HN 0.846 nan 8.240 nan 0.000 0.562 216 A N 0.473 123.318 122.820 0.041 0.000 1.968 216 A HA -0.036 4.284 4.320 0.000 0.000 0.217 216 A C 2.264 179.859 177.584 0.019 0.000 1.169 216 A CA 1.875 53.923 52.037 0.019 0.000 0.638 216 A CB -1.192 17.809 19.000 0.003 0.000 0.812 216 A HN 0.874 nan 8.150 nan 0.000 0.446 217 T N -3.393 111.182 114.554 0.035 0.000 3.009 217 T HA 0.563 4.913 4.350 0.000 0.000 0.258 217 T C 0.759 175.489 174.700 0.050 0.000 1.063 217 T CA 0.846 62.966 62.100 0.034 0.000 1.139 217 T CB -0.058 68.830 68.868 0.034 0.000 0.890 217 T HN 0.854 nan 8.240 nan 0.000 0.471 218 A N -0.796 122.076 122.820 0.086 0.000 2.533 218 A HA 0.762 5.082 4.320 0.000 0.000 0.293 218 A C -1.176 176.378 177.584 -0.050 0.000 1.228 218 A CA -0.875 51.203 52.037 0.068 0.000 0.689 218 A CB 1.163 20.263 19.000 0.168 0.000 1.303 218 A HN 0.443 nan 8.150 nan 0.000 0.444 219 c N -1.086 117.354 118.600 -0.266 0.000 3.323 219 c HA 0.639 5.209 4.570 0.000 0.000 0.324 219 c C -0.856 172.682 174.090 -0.920 0.000 1.428 219 c CA -0.424 55.554 56.329 -0.584 0.000 1.368 219 c CB 1.853 44.202 42.510 -0.269 0.000 1.731 219 c HN 0.938 nan 8.230 nan 0.000 0.455 220 D N 0.651 120.541 120.400 -0.849 0.000 2.558 220 D HA 0.239 4.879 4.640 0.000 0.000 0.221 220 D C 1.123 177.295 176.300 -0.214 0.000 1.143 220 D CA 0.392 54.067 54.000 -0.542 0.000 1.010 220 D CB 0.355 40.937 40.800 -0.363 0.000 1.068 220 D HN 0.447 nan 8.370 nan 0.000 0.511 221 S N 1.784 117.409 115.700 -0.126 0.000 2.389 221 S HA -0.202 4.268 4.470 0.000 0.000 0.229 221 S C 1.099 175.682 174.600 -0.028 0.000 1.048 221 S CA 1.277 59.466 58.200 -0.018 0.000 1.117 221 S CB -0.309 62.862 63.200 -0.047 0.000 1.020 221 S HN 0.674 nan 8.310 nan 0.000 0.430 222 A N 2.089 124.855 122.820 -0.090 0.000 2.395 222 A HA 0.551 4.871 4.320 0.000 0.000 0.286 222 A C 0.691 178.134 177.584 -0.234 0.000 1.193 222 A CA -0.079 51.889 52.037 -0.116 0.000 0.852 222 A CB -0.270 18.693 19.000 -0.062 0.000 1.118 222 A HN 0.415 nan 8.150 nan 0.000 0.524 223 G N 0.305 108.865 108.800 -0.400 0.000 2.562 223 G HA2 0.371 4.331 3.960 0.000 0.000 0.275 223 G HA3 0.371 4.331 3.960 0.000 0.000 0.275 223 G C 0.545 175.328 174.900 -0.195 0.000 1.196 223 G CA 0.121 44.892 45.100 -0.550 0.000 0.908 223 G HN 1.481 nan 8.290 nan 0.000 0.524 224 c N 1.088 119.611 118.600 -0.128 0.000 3.057 224 c HA 0.619 5.189 4.570 0.000 0.000 0.563 224 c C 1.232 175.346 174.090 0.040 0.000 1.129 224 c CA -0.989 55.329 56.329 -0.019 0.000 1.284 224 c CB -1.491 41.016 42.510 -0.005 0.000 1.532 224 c HN 0.755 nan 8.230 nan 0.000 0.631 225 G N 0.568 109.407 108.800 0.064 0.000 2.651 225 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 225 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 225 G C -1.113 173.938 174.900 0.252 0.000 1.216 225 G CA -0.264 44.927 45.100 0.152 0.000 0.913 225 G HN 0.679 nan 8.290 nan 0.000 0.535 226 F N 1.009 121.013 119.950 0.091 0.000 2.518 226 F HA 0.578 5.105 4.527 0.000 0.000 0.323 226 F C -0.880 174.986 175.800 0.110 0.000 1.129 226 F CA -1.891 56.162 58.000 0.089 0.000 0.920 226 F CB 2.154 41.191 39.000 0.062 0.000 1.160 226 F HN 0.374 nan 8.300 nan 0.000 0.440 227 N N 7.963 126.429 118.700 -0.390 0.000 2.549 227 N HA 0.392 5.132 4.740 0.000 0.000 0.281 227 N C -2.524 172.720 175.510 -0.444 0.000 1.084 227 N CA -2.211 50.606 53.050 -0.390 0.000 0.862 227 N CB 2.500 40.953 38.487 -0.057 0.000 1.333 227 N HN 0.201 nan 8.380 nan 0.000 0.523 228 P HA -0.187 nan 4.420 nan 0.000 0.217 228 P C 0.940 178.351 177.300 0.185 0.000 1.158 228 P CA 1.331 64.335 63.100 -0.159 0.000 0.887 228 P CB 0.054 31.734 31.700 -0.032 0.000 0.792 229 Y N 0.254 120.573 120.300 0.032 0.000 2.145 229 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 229 Y C 2.516 178.439 175.900 0.038 0.000 1.145 229 Y CA 2.154 60.289 58.100 0.058 0.000 1.148 229 Y CB -1.111 37.368 38.460 0.031 0.000 0.981 229 Y HN -0.123 nan 8.280 nan 0.000 0.507 230 G N -1.590 107.372 108.800 0.269 0.000 2.422 230 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 230 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 230 G C 1.591 176.567 174.900 0.127 0.000 1.146 230 G CA 1.055 46.273 45.100 0.197 0.000 0.769 230 G HN 0.389 nan 8.290 nan 0.000 0.547 231 S N 0.384 116.183 115.700 0.165 0.000 2.754 231 S HA 0.367 4.837 4.470 0.000 0.000 0.223 231 S C 1.375 175.929 174.600 -0.077 0.000 0.951 231 S CA 0.546 58.866 58.200 0.200 0.000 0.954 231 S CB -0.270 63.248 63.200 0.529 0.000 0.780 231 S HN 1.250 nan 8.310 nan 0.000 0.509 232 G N 1.315 110.008 108.800 -0.179 0.000 2.326 232 G HA2 -0.264 3.696 3.960 0.000 0.000 0.286 232 G HA3 -0.264 3.696 3.960 0.000 0.000 0.286 232 G C -0.336 174.128 174.900 -0.726 0.000 1.096 232 G CA -0.380 44.467 45.100 -0.422 0.000 1.003 232 G HN 0.556 nan 8.290 nan 0.000 0.503 233 Y N -1.109 119.119 120.300 -0.119 0.000 2.685 233 Y HA 0.300 4.850 4.550 0.000 0.000 0.284 233 Y C 1.562 177.416 175.900 -0.077 0.000 0.944 233 Y CA -0.877 57.186 58.100 -0.061 0.000 1.107 233 Y CB 0.466 38.909 38.460 -0.029 0.000 1.188 233 Y HN 0.278 nan 8.280 nan 0.000 0.635 234 K N 0.357 120.621 120.400 -0.226 0.000 2.444 234 K HA -0.123 4.197 4.320 0.000 0.000 0.200 234 K C 0.706 177.311 176.600 0.009 0.000 1.045 234 K CA 1.548 57.606 56.287 -0.382 0.000 0.934 234 K CB -0.032 32.114 32.500 -0.590 0.000 0.756 234 K HN 0.351 nan 8.250 nan 0.000 0.477 235 S N -1.198 114.557 115.700 0.093 0.000 2.474 235 S HA 0.182 4.652 4.470 0.000 0.000 0.224 235 S C -0.118 174.595 174.600 0.189 0.000 1.209 235 S CA -0.911 57.360 58.200 0.118 0.000 1.212 235 S CB 0.042 63.282 63.200 0.067 0.000 1.137 235 S HN 0.341 nan 8.310 nan 0.000 0.446 236 Y N 1.171 121.526 120.300 0.092 0.000 2.817 236 Y HA 0.452 5.002 4.550 0.000 0.000 0.257 236 Y C -0.405 175.519 175.900 0.041 0.000 1.055 236 Y CA -0.318 57.829 58.100 0.078 0.000 1.319 236 Y CB 0.463 38.996 38.460 0.121 0.000 1.481 236 Y HN 0.458 nan 8.280 nan 0.000 0.471 237 Y N 2.203 122.479 120.300 -0.041 0.000 2.369 237 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 237 Y C -0.109 175.709 175.900 -0.138 0.000 0.961 237 Y CA -0.065 57.892 58.100 -0.239 0.000 1.186 237 Y CB 0.776 39.168 38.460 -0.113 0.000 1.139 237 Y HN 0.368 nan 8.280 nan 0.000 0.494 238 G N 5.123 113.672 108.800 -0.420 0.000 2.313 238 G HA2 0.194 4.154 3.960 0.000 0.000 0.296 238 G HA3 0.194 4.154 3.960 0.000 0.000 0.296 238 G C -3.427 171.302 174.900 -0.285 0.000 1.356 238 G CA -1.333 43.612 45.100 -0.258 0.000 0.833 238 G HN 0.257 nan 8.290 nan 0.000 0.552 239 P HA 0.347 nan 4.420 nan 0.000 0.269 239 P C 0.899 178.127 177.300 -0.121 0.000 1.263 239 P CA 1.858 64.870 63.100 -0.146 0.000 0.813 239 P CB 0.636 32.279 31.700 -0.096 0.000 0.868 240 G N 2.228 110.944 108.800 -0.140 0.000 2.157 240 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 240 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 240 G C 0.122 174.953 174.900 -0.115 0.000 0.979 240 G CA -0.318 44.717 45.100 -0.109 0.000 0.650 240 G HN 0.400 nan 8.290 nan 0.000 0.529 241 D N -0.427 119.877 120.400 -0.160 0.000 2.506 241 D HA 0.500 5.140 4.640 0.000 0.000 0.272 241 D C 1.931 178.100 176.300 -0.219 0.000 1.214 241 D CA 0.350 54.259 54.000 -0.152 0.000 1.067 241 D CB 0.057 40.776 40.800 -0.134 0.000 1.117 241 D HN -0.031 nan 8.370 nan 0.000 0.578 242 T N -0.090 114.334 114.554 -0.217 0.000 2.620 242 T HA -0.143 4.207 4.350 0.000 0.000 0.267 242 T C 1.912 176.367 174.700 -0.408 0.000 1.044 242 T CA 1.387 63.328 62.100 -0.264 0.000 1.161 242 T CB -0.281 68.440 68.868 -0.246 0.000 0.862 242 T HN 0.139 nan 8.240 nan 0.000 0.438 243 V N 0.621 120.138 119.914 -0.662 0.000 2.535 243 V HA 0.031 4.151 4.120 0.000 0.000 0.246 243 V C 0.722 176.413 176.094 -0.671 0.000 1.045 243 V CA 0.814 62.663 62.300 -0.752 0.000 1.058 243 V CB -0.808 30.360 31.823 -1.091 0.000 0.689 243 V HN 0.689 nan 8.190 nan 0.000 0.461 244 D N 0.656 120.703 120.400 -0.588 0.000 3.908 244 D HA -0.178 4.462 4.640 0.000 0.000 0.237 244 D C 1.125 177.154 176.300 -0.452 0.000 1.091 244 D CA 0.805 54.551 54.000 -0.423 0.000 1.147 244 D CB -0.599 40.050 40.800 -0.250 0.000 0.857 244 D HN 0.577 nan 8.370 nan 0.000 0.410 245 T N -0.494 113.748 114.554 -0.520 0.000 2.962 245 T HA -0.168 4.182 4.350 0.000 0.000 0.270 245 T C 2.113 176.754 174.700 -0.097 0.000 1.088 245 T CA 1.306 63.204 62.100 -0.337 0.000 1.127 245 T CB -0.381 68.257 68.868 -0.383 0.000 0.883 245 T HN 0.521 nan 8.240 nan 0.000 0.493 246 S N 0.990 116.617 115.700 -0.121 0.000 2.440 246 S HA -0.021 4.449 4.470 0.000 0.000 0.238 246 S C 0.789 175.372 174.600 -0.029 0.000 1.010 246 S CA 0.383 58.542 58.200 -0.069 0.000 0.972 246 S CB -0.406 62.749 63.200 -0.075 0.000 0.774 246 S HN 0.648 nan 8.310 nan 0.000 0.501 247 K N 0.100 120.496 120.400 -0.006 0.000 2.346 247 K HA 0.480 4.800 4.320 0.000 0.000 0.238 247 K C -0.689 175.980 176.600 0.116 0.000 1.039 247 K CA -0.749 55.557 56.287 0.031 0.000 0.861 247 K CB 1.157 33.665 32.500 0.013 0.000 1.278 247 K HN -0.092 nan 8.250 nan 0.000 0.460 248 T N 1.939 116.545 114.554 0.087 0.000 2.907 248 T HA 0.333 4.683 4.350 0.000 0.000 0.298 248 T C -0.420 174.382 174.700 0.169 0.000 1.017 248 T CA -0.063 62.081 62.100 0.073 0.000 1.118 248 T CB -0.120 68.759 68.868 0.019 0.000 0.948 248 T HN 0.388 nan 8.240 nan 0.000 0.531 249 F N -0.841 119.100 119.950 -0.016 0.000 2.675 249 F HA 0.806 5.333 4.527 0.000 0.000 0.324 249 F C -0.382 175.428 175.800 0.016 0.000 1.106 249 F CA -1.321 56.667 58.000 -0.020 0.000 0.970 249 F CB 0.791 39.741 39.000 -0.083 0.000 1.385 249 F HN 0.289 nan 8.300 nan 0.000 0.489 250 T N 2.149 116.809 114.554 0.177 0.000 2.823 250 T HA 0.632 4.982 4.350 0.000 0.000 0.279 250 T C -0.516 174.248 174.700 0.107 0.000 0.998 250 T CA -0.364 61.749 62.100 0.023 0.000 0.994 250 T CB 1.293 70.187 68.868 0.042 0.000 0.960 250 T HN 0.514 nan 8.240 nan 0.000 0.448 251 I N 3.743 124.172 120.570 -0.234 0.000 2.355 251 I HA 0.434 4.604 4.170 0.000 0.000 0.288 251 I C -0.563 175.380 176.117 -0.290 0.000 0.999 251 I CA -0.657 60.532 61.300 -0.186 0.000 1.163 251 I CB 1.079 38.792 38.000 -0.478 0.000 1.316 251 I HN 0.454 nan 8.210 nan 0.000 0.454 252 I N 5.815 126.319 120.570 -0.110 0.000 2.382 252 I HA 0.302 4.472 4.170 0.000 0.000 0.285 252 I C -0.322 175.731 176.117 -0.106 0.000 1.007 252 I CA -0.236 61.015 61.300 -0.082 0.000 1.142 252 I CB 1.679 39.649 38.000 -0.049 0.000 1.289 252 I HN 0.436 nan 8.210 nan 0.000 0.453 253 T N 5.896 120.398 114.554 -0.086 0.000 2.770 253 T HA 0.400 4.750 4.350 0.000 0.000 0.283 253 T C -0.438 174.056 174.700 -0.342 0.000 0.988 253 T CA -0.603 61.365 62.100 -0.221 0.000 0.957 253 T CB 1.166 69.912 68.868 -0.204 0.000 0.930 253 T HN 0.476 nan 8.240 nan 0.000 0.443 254 Q N 2.213 121.785 119.800 -0.379 0.000 2.316 254 Q HA 0.481 4.821 4.340 0.000 0.000 0.264 254 Q C -1.156 174.602 176.000 -0.403 0.000 0.987 254 Q CA -0.644 54.988 55.803 -0.285 0.000 0.852 254 Q CB 1.706 30.374 28.738 -0.116 0.000 1.287 254 Q HN 0.557 nan 8.270 nan 0.000 0.448 255 F N 1.957 121.932 119.950 0.042 0.000 2.313 255 F HA 0.287 4.814 4.527 0.000 0.000 0.369 255 F C 0.052 175.867 175.800 0.026 0.000 1.109 255 F CA -0.731 57.289 58.000 0.033 0.000 1.132 255 F CB 0.512 39.534 39.000 0.038 0.000 1.291 255 F HN 0.398 nan 8.300 nan 0.000 0.496 256 N N 1.456 120.232 118.700 0.127 0.000 2.444 256 N HA 0.375 5.115 4.740 0.000 0.000 0.271 256 N C -0.016 175.543 175.510 0.082 0.000 1.069 256 N CA -0.461 52.638 53.050 0.081 0.000 0.965 256 N CB 1.059 39.564 38.487 0.031 0.000 1.092 256 N HN 0.539 nan 8.380 nan 0.000 0.476 257 T N -2.075 112.520 114.554 0.069 0.000 2.936 257 T HA 0.196 4.546 4.350 0.000 0.000 0.282 257 T C 0.806 175.527 174.700 0.036 0.000 1.003 257 T CA -0.805 61.327 62.100 0.054 0.000 1.005 257 T CB 1.151 70.050 68.868 0.051 0.000 1.097 257 T HN 0.514 nan 8.240 nan 0.000 0.532 258 D N 0.207 120.624 120.400 0.028 0.000 2.162 258 D HA -0.152 4.488 4.640 0.000 0.000 0.203 258 D C 1.252 177.563 176.300 0.018 0.000 0.967 258 D CA 1.140 55.152 54.000 0.020 0.000 0.840 258 D CB -0.863 39.946 40.800 0.016 0.000 0.972 258 D HN 0.842 nan 8.370 nan 0.000 0.482 259 N N -0.921 117.791 118.700 0.020 0.000 2.383 259 N HA 0.098 4.839 4.740 0.000 0.000 0.192 259 N C 1.409 176.932 175.510 0.022 0.000 1.141 259 N CA 0.284 53.345 53.050 0.019 0.000 0.851 259 N CB 0.085 38.583 38.487 0.018 0.000 0.976 259 N HN 0.242 nan 8.380 nan 0.000 0.465 260 G N 0.482 109.297 108.800 0.026 0.000 2.205 260 G HA2 -0.367 3.593 3.960 0.000 0.000 0.269 260 G HA3 -0.367 3.593 3.960 0.000 0.000 0.269 260 G C 0.081 175.002 174.900 0.035 0.000 0.977 260 G CA 0.945 46.063 45.100 0.029 0.000 0.652 260 G HN 0.710 nan 8.290 nan 0.000 0.539 261 S N -1.300 114.422 115.700 0.036 0.000 2.632 261 S HA 0.795 5.265 4.470 0.000 0.000 0.289 261 S C -1.382 173.244 174.600 0.044 0.000 1.115 261 S CA -0.826 57.398 58.200 0.040 0.000 0.889 261 S CB 2.906 66.125 63.200 0.031 0.000 1.116 261 S HN -0.019 nan 8.310 nan 0.000 0.486 262 P HA -0.117 nan 4.420 nan 0.000 0.226 262 P C 1.319 178.639 177.300 0.033 0.000 1.146 262 P CA 1.236 64.364 63.100 0.047 0.000 0.773 262 P CB -0.428 31.304 31.700 0.053 0.000 0.772 263 S N -1.140 114.577 115.700 0.029 0.000 2.420 263 S HA 0.100 4.570 4.470 0.000 0.000 0.237 263 S C 1.305 175.916 174.600 0.018 0.000 1.023 263 S CA 0.841 59.054 58.200 0.022 0.000 0.991 263 S CB -0.916 62.296 63.200 0.020 0.000 0.792 263 S HN 0.459 nan 8.310 nan 0.000 0.488 264 G N 0.216 109.029 108.800 0.021 0.000 2.347 264 G HA2 0.376 4.336 3.960 0.000 0.000 0.303 264 G HA3 0.376 4.336 3.960 0.000 0.000 0.303 264 G C -1.803 173.110 174.900 0.021 0.000 1.481 264 G CA -0.785 44.325 45.100 0.018 0.000 0.914 264 G HN 0.207 nan 8.290 nan 0.000 0.638 265 N N -1.220 117.491 118.700 0.018 0.000 2.385 265 N HA -0.134 4.607 4.740 0.000 0.000 0.290 265 N C -0.304 175.225 175.510 0.031 0.000 1.440 265 N CA 0.601 53.663 53.050 0.020 0.000 0.633 265 N CB -0.395 38.103 38.487 0.018 0.000 0.927 265 N HN 1.260 nan 8.380 nan 0.000 0.496 266 L N 1.794 123.038 121.223 0.034 0.000 2.426 266 L HA 0.269 4.609 4.340 0.000 0.000 0.271 266 L C 0.916 177.816 176.870 0.050 0.000 1.169 266 L CA 0.359 55.232 54.840 0.056 0.000 0.836 266 L CB 1.290 43.384 42.059 0.058 0.000 1.112 266 L HN 0.361 nan 8.230 nan 0.000 0.465 267 V N 1.927 121.875 119.914 0.056 0.000 3.350 267 V HA 0.332 4.452 4.120 0.000 0.000 0.246 267 V C 0.122 176.237 176.094 0.035 0.000 1.363 267 V CA 0.802 63.124 62.300 0.037 0.000 1.162 267 V CB 0.530 32.369 31.823 0.026 0.000 0.947 267 V HN 0.922 nan 8.190 nan 0.000 0.454 268 S N -0.353 115.375 115.700 0.048 0.000 2.547 268 S HA 0.691 5.161 4.470 0.000 0.000 0.270 268 S C -1.278 173.346 174.600 0.039 0.000 1.150 268 S CA -0.572 57.644 58.200 0.027 0.000 0.850 268 S CB 2.084 65.278 63.200 -0.010 0.000 1.118 268 S HN 0.101 nan 8.310 nan 0.000 0.461 269 I N 2.134 122.709 120.570 0.007 0.000 2.405 269 I HA 0.296 4.466 4.170 0.000 0.000 0.280 269 I C -0.332 175.708 176.117 -0.129 0.000 1.027 269 I CA -0.329 60.937 61.300 -0.057 0.000 1.161 269 I CB 1.493 39.512 38.000 0.031 0.000 1.300 269 I HN 0.627 nan 8.210 nan 0.000 0.463 270 T N 5.373 119.824 114.554 -0.171 0.000 2.780 270 T HA 0.326 4.676 4.350 0.000 0.000 0.294 270 T C 0.033 174.622 174.700 -0.186 0.000 0.949 270 T CA -0.321 61.683 62.100 -0.160 0.000 1.074 270 T CB 0.822 69.614 68.868 -0.127 0.000 0.910 270 T HN 0.366 nan 8.240 nan 0.000 0.501 271 R N 3.005 123.401 120.500 -0.173 0.000 2.460 271 R HA 0.519 4.859 4.340 0.000 0.000 0.303 271 R C -0.863 175.265 176.300 -0.287 0.000 0.968 271 R CA -0.763 55.204 56.100 -0.221 0.000 0.889 271 R CB 0.503 30.704 30.300 -0.165 0.000 1.123 271 R HN 0.702 nan 8.270 nan 0.000 0.455 272 K N 2.994 123.193 120.400 -0.336 0.000 2.615 272 K HA 0.307 4.627 4.320 0.000 0.000 0.249 272 K C -1.441 175.033 176.600 -0.210 0.000 0.977 272 K CA -0.814 55.322 56.287 -0.252 0.000 0.833 272 K CB 1.096 33.530 32.500 -0.110 0.000 1.208 272 K HN 0.247 nan 8.250 nan 0.000 0.443 273 Y N 1.547 121.918 120.300 0.119 0.000 2.403 273 Y HA 0.341 4.892 4.550 0.000 0.000 0.323 273 Y C 0.036 175.989 175.900 0.088 0.000 1.226 273 Y CA -0.479 57.699 58.100 0.129 0.000 1.235 273 Y CB 1.754 40.308 38.460 0.156 0.000 1.248 273 Y HN 0.661 nan 8.280 nan 0.000 0.489 274 Q N 0.944 120.904 119.800 0.267 0.000 2.313 274 Q HA 0.450 4.790 4.340 0.000 0.000 0.260 274 Q C -1.873 174.215 176.000 0.146 0.000 0.972 274 Q CA -1.019 54.876 55.803 0.153 0.000 0.886 274 Q CB 2.255 31.051 28.738 0.097 0.000 1.373 274 Q HN 0.747 nan 8.270 nan 0.000 0.416 275 Q N 1.997 121.857 119.800 0.100 0.000 2.372 275 Q HA 0.400 4.740 4.340 0.000 0.000 0.273 275 Q C -0.975 175.053 176.000 0.047 0.000 1.078 275 Q CA -0.415 55.440 55.803 0.087 0.000 0.806 275 Q CB 1.369 30.146 28.738 0.065 0.000 1.332 275 Q HN 0.897 nan 8.270 nan 0.000 0.435 276 N N 2.093 120.819 118.700 0.043 0.000 2.754 276 N HA -0.290 4.450 4.740 0.000 0.000 0.248 276 N C 0.505 176.030 175.510 0.024 0.000 1.093 276 N CA 0.597 53.662 53.050 0.026 0.000 0.699 276 N CB -1.122 37.373 38.487 0.014 0.000 1.016 276 N HN 1.046 nan 8.380 nan 0.000 0.552 277 G N -1.718 107.100 108.800 0.030 0.000 2.550 277 G HA2 -0.389 3.571 3.960 0.000 0.000 0.233 277 G HA3 -0.389 3.571 3.960 0.000 0.000 0.233 277 G C 0.299 175.214 174.900 0.026 0.000 1.170 277 G CA 0.615 45.730 45.100 0.025 0.000 0.693 277 G HN 1.246 nan 8.290 nan 0.000 0.512 278 V N -0.092 119.837 119.914 0.026 0.000 2.686 278 V HA 0.609 4.729 4.120 0.000 0.000 0.295 278 V C 0.030 176.147 176.094 0.038 0.000 1.055 278 V CA -0.505 61.810 62.300 0.026 0.000 1.050 278 V CB 1.285 33.120 31.823 0.020 0.000 0.984 278 V HN 0.260 nan 8.190 nan 0.000 0.482 279 D N 4.783 125.206 120.400 0.039 0.000 2.348 279 D HA 0.378 5.018 4.640 0.000 0.000 0.253 279 D C 0.038 176.376 176.300 0.063 0.000 1.161 279 D CA -0.172 53.859 54.000 0.052 0.000 0.876 279 D CB 0.728 41.552 40.800 0.040 0.000 1.160 279 D HN 0.473 nan 8.370 nan 0.000 0.459 280 I N 4.479 125.105 120.570 0.092 0.000 2.529 280 I HA 0.171 4.341 4.170 0.000 0.000 0.284 280 I C -1.634 174.568 176.117 0.142 0.000 1.082 280 I CA -2.295 59.070 61.300 0.109 0.000 1.406 280 I CB 0.047 38.122 38.000 0.125 0.000 1.405 280 I HN 0.241 nan 8.210 nan 0.000 0.548 281 P HA 0.145 nan 4.420 nan 0.000 0.272 281 P C -0.247 177.165 177.300 0.187 0.000 1.230 281 P CA -0.342 62.835 63.100 0.128 0.000 0.788 281 P CB 0.619 32.382 31.700 0.105 0.000 0.949 282 S N 0.389 116.128 115.700 0.065 0.000 2.576 282 S HA 0.222 4.693 4.470 0.000 0.000 0.272 282 S C 1.584 176.058 174.600 -0.211 0.000 1.352 282 S CA 0.054 58.231 58.200 -0.039 0.000 1.021 282 S CB 0.560 63.702 63.200 -0.097 0.000 0.887 282 S HN 0.626 nan 8.310 nan 0.000 0.542 283 A N 1.303 123.772 122.820 -0.585 0.000 1.861 283 A HA 0.016 4.336 4.320 0.000 0.000 0.212 283 A C 0.874 177.936 177.584 -0.870 0.000 1.199 283 A CA 0.571 51.970 52.037 -1.064 0.000 0.613 283 A CB -0.376 17.746 19.000 -1.463 0.000 0.846 283 A HN 0.851 nan 8.150 nan 0.000 0.446 284 Q N 0.317 119.728 119.800 -0.649 0.000 2.256 284 Q HA 0.551 4.891 4.340 0.000 0.000 0.257 284 Q C -2.884 173.021 176.000 -0.159 0.000 0.936 284 Q CA -2.509 53.103 55.803 -0.318 0.000 0.903 284 Q CB 0.728 29.355 28.738 -0.185 0.000 1.263 284 Q HN 0.037 nan 8.270 nan 0.000 0.440 285 P HA -0.026 nan 4.420 nan 0.000 0.265 285 P C 0.691 177.959 177.300 -0.054 0.000 1.187 285 P CA 1.589 64.665 63.100 -0.039 0.000 0.766 285 P CB 0.478 32.177 31.700 -0.003 0.000 0.820 286 G N 1.221 109.991 108.800 -0.050 0.000 2.268 286 G HA2 0.061 4.021 3.960 0.000 0.000 0.240 286 G HA3 0.061 4.021 3.960 0.000 0.000 0.240 286 G C 0.377 175.233 174.900 -0.074 0.000 1.010 286 G CA 0.124 45.192 45.100 -0.053 0.000 0.618 286 G HN 1.136 nan 8.290 nan 0.000 0.516 287 G N -0.707 108.032 108.800 -0.102 0.000 2.653 287 G HA2 0.408 4.369 3.960 0.000 0.000 0.656 287 G HA3 0.408 4.369 3.960 0.000 0.000 0.656 287 G C -1.079 173.707 174.900 -0.190 0.000 1.419 287 G CA 0.091 45.117 45.100 -0.123 0.000 0.862 287 G HN 0.546 nan 8.290 nan 0.000 0.639 288 D N 1.991 122.270 120.400 -0.203 0.000 2.455 288 D HA 0.444 5.084 4.640 0.000 0.000 0.234 288 D C 0.993 177.105 176.300 -0.312 0.000 1.224 288 D CA 1.073 54.892 54.000 -0.301 0.000 0.999 288 D CB 0.585 41.335 40.800 -0.083 0.000 1.072 288 D HN 0.757 nan 8.370 nan 0.000 0.514 289 T N -1.571 112.766 114.554 -0.362 0.000 2.906 289 T HA 0.621 4.971 4.350 0.000 0.000 0.295 289 T C 0.138 174.678 174.700 -0.267 0.000 1.061 289 T CA -0.918 61.030 62.100 -0.253 0.000 1.000 289 T CB 1.407 70.177 68.868 -0.163 0.000 1.103 289 T HN 0.090 nan 8.240 nan 0.000 0.486 290 I N 3.001 123.481 120.570 -0.151 0.000 2.361 290 I HA 0.247 4.417 4.170 0.000 0.000 0.282 290 I C 1.164 177.251 176.117 -0.049 0.000 1.075 290 I CA -0.471 60.775 61.300 -0.090 0.000 1.205 290 I CB 1.067 39.062 38.000 -0.009 0.000 1.406 290 I HN 0.859 nan 8.210 nan 0.000 0.481 291 S N 4.093 119.757 115.700 -0.061 0.000 2.294 291 S HA 0.021 4.492 4.470 0.000 0.000 0.203 291 S C 1.025 175.618 174.600 -0.013 0.000 1.022 291 S CA 0.517 58.697 58.200 -0.034 0.000 0.955 291 S CB 0.161 63.335 63.200 -0.043 0.000 0.943 291 S HN 0.671 nan 8.310 nan 0.000 0.472 292 S N 0.386 116.077 115.700 -0.015 0.000 2.545 292 S HA 0.394 4.864 4.470 0.000 0.000 0.275 292 S C -0.315 174.288 174.600 0.005 0.000 1.299 292 S CA -0.667 57.532 58.200 -0.002 0.000 1.048 292 S CB 0.844 64.043 63.200 -0.003 0.000 0.938 292 S HN 0.525 nan 8.310 nan 0.000 0.496 293 c N 6.103 124.711 118.600 0.013 0.000 2.787 293 c HA 0.536 5.106 4.570 0.000 0.000 0.265 293 c C -1.332 172.770 174.090 0.020 0.000 1.190 293 c CA -1.739 54.600 56.329 0.018 0.000 1.616 293 c CB -0.823 41.701 42.510 0.023 0.000 1.732 293 c HN 0.825 nan 8.230 nan 0.000 0.433 294 P HA -0.180 nan 4.420 nan 0.000 0.216 294 P C 1.829 179.146 177.300 0.028 0.000 1.167 294 P CA 2.185 65.296 63.100 0.019 0.000 0.914 294 P CB 0.108 31.818 31.700 0.017 0.000 0.793 295 S N 0.205 115.922 115.700 0.029 0.000 2.365 295 S HA -0.229 4.241 4.470 0.000 0.000 0.225 295 S C 2.113 176.782 174.600 0.115 0.000 1.039 295 S CA 1.513 59.743 58.200 0.050 0.000 1.033 295 S CB -1.566 61.639 63.200 0.009 0.000 0.887 295 S HN 0.235 nan 8.310 nan 0.000 0.447 296 A N 2.072 124.949 122.820 0.095 0.000 2.216 296 A HA -0.006 4.314 4.320 0.000 0.000 0.214 296 A C 2.306 179.987 177.584 0.163 0.000 1.160 296 A CA 1.403 53.540 52.037 0.167 0.000 0.725 296 A CB -1.033 18.014 19.000 0.079 0.000 0.784 296 A HN 0.663 nan 8.150 nan 0.000 0.472 297 S N 0.754 116.499 115.700 0.074 0.000 2.368 297 S HA -0.183 4.287 4.470 0.000 0.000 0.226 297 S C 1.984 176.550 174.600 -0.056 0.000 1.044 297 S CA 1.456 59.663 58.200 0.011 0.000 1.062 297 S CB -0.937 62.257 63.200 -0.009 0.000 0.931 297 S HN 1.113 nan 8.310 nan 0.000 0.440 298 A N -0.180 122.541 122.820 -0.165 0.000 2.259 298 A HA 0.150 4.470 4.320 0.000 0.000 0.212 298 A C 0.907 178.052 177.584 -0.731 0.000 1.178 298 A CA 0.756 52.513 52.037 -0.466 0.000 0.734 298 A CB -0.741 17.881 19.000 -0.630 0.000 0.774 298 A HN 0.787 nan 8.150 nan 0.000 0.481 299 Y N -1.602 118.691 120.300 -0.012 0.000 2.738 299 Y HA 0.432 4.982 4.550 0.000 0.000 0.249 299 Y C 1.239 177.133 175.900 -0.010 0.000 1.153 299 Y CA -0.294 57.800 58.100 -0.011 0.000 1.165 299 Y CB 0.151 38.605 38.460 -0.010 0.000 1.235 299 Y HN 0.326 nan 8.280 nan 0.000 0.559 300 G N 0.762 109.603 108.800 0.068 0.000 2.370 300 G HA2 -0.154 3.806 3.960 0.000 0.000 0.268 300 G HA3 -0.154 3.806 3.960 0.000 0.000 0.268 300 G C 0.587 175.522 174.900 0.058 0.000 1.122 300 G CA -0.215 44.914 45.100 0.048 0.000 0.963 300 G HN 0.816 nan 8.290 nan 0.000 0.500 301 G N -0.806 108.030 108.800 0.061 0.000 2.164 301 G HA2 0.325 4.285 3.960 0.000 0.000 0.259 301 G HA3 0.325 4.285 3.960 0.000 0.000 0.259 301 G C 1.408 176.333 174.900 0.041 0.000 0.894 301 G CA 0.869 46.002 45.100 0.056 0.000 0.961 301 G HN 1.691 nan 8.290 nan 0.000 0.369 302 L N 0.689 121.937 121.223 0.042 0.000 3.363 302 L HA -0.410 3.930 4.340 0.000 0.000 0.346 302 L C 2.955 179.843 176.870 0.029 0.000 3.762 302 L CA 2.089 56.952 54.840 0.038 0.000 1.796 302 L CB -1.955 40.127 42.059 0.038 0.000 3.000 302 L HN 0.755 nan 8.230 nan 0.000 0.779 303 A N 0.360 123.196 122.820 0.025 0.000 1.881 303 A HA -0.345 3.975 4.320 0.000 0.000 0.219 303 A C 2.196 179.788 177.584 0.013 0.000 1.215 303 A CA 4.272 56.319 52.037 0.018 0.000 0.648 303 A CB -1.251 17.759 19.000 0.016 0.000 0.832 303 A HN 0.784 nan 8.150 nan 0.000 0.455 304 T N -3.044 111.521 114.554 0.020 0.000 2.746 304 T HA -0.225 4.125 4.350 0.000 0.000 0.267 304 T C 1.767 176.464 174.700 -0.004 0.000 1.039 304 T CA 2.070 64.178 62.100 0.014 0.000 1.142 304 T CB -0.403 68.486 68.868 0.035 0.000 0.866 304 T HN 0.306 nan 8.240 nan 0.000 0.444 305 M N 2.816 122.415 119.600 -0.001 0.000 2.080 305 M HA 0.140 4.620 4.480 0.000 0.000 0.260 305 M C 2.436 178.700 176.300 -0.060 0.000 1.068 305 M CA 1.779 57.064 55.300 -0.025 0.000 1.109 305 M CB -1.399 31.201 32.600 0.000 0.000 1.342 305 M HN 0.331 nan 8.290 nan 0.000 0.405 306 G N -0.594 108.184 108.800 -0.038 0.000 2.418 306 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 306 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 306 G C 1.713 176.580 174.900 -0.055 0.000 1.158 306 G CA 1.137 46.206 45.100 -0.052 0.000 0.771 306 G HN 0.549 nan 8.290 nan 0.000 0.545 307 K N 0.422 120.802 120.400 -0.034 0.000 2.147 307 K HA 0.035 4.355 4.320 0.000 0.000 0.205 307 K C 2.775 179.347 176.600 -0.046 0.000 1.049 307 K CA 1.147 57.416 56.287 -0.030 0.000 0.936 307 K CB -0.232 32.258 32.500 -0.016 0.000 0.722 307 K HN 0.246 nan 8.250 nan 0.000 0.446 308 A N 0.838 123.622 122.820 -0.059 0.000 1.898 308 A HA -0.087 4.233 4.320 0.000 0.000 0.216 308 A C 1.984 179.503 177.584 -0.110 0.000 1.181 308 A CA 1.078 53.069 52.037 -0.076 0.000 0.620 308 A CB -0.485 18.469 19.000 -0.077 0.000 0.819 308 A HN 0.284 nan 8.150 nan 0.000 0.442 309 L N -0.613 120.520 121.223 -0.150 0.000 2.275 309 L HA -0.100 4.240 4.340 0.000 0.000 0.215 309 L C 2.766 179.552 176.870 -0.140 0.000 1.119 309 L CA 1.184 55.897 54.840 -0.212 0.000 0.790 309 L CB -0.227 41.623 42.059 -0.348 0.000 0.919 309 L HN 0.477 nan 8.230 nan 0.000 0.443 310 S N -0.909 114.736 115.700 -0.090 0.000 2.371 310 S HA -0.113 4.357 4.470 0.000 0.000 0.221 310 S C 2.199 176.774 174.600 -0.042 0.000 1.036 310 S CA 1.285 59.455 58.200 -0.051 0.000 0.965 310 S CB 0.017 63.198 63.200 -0.031 0.000 0.845 310 S HN 0.365 nan 8.310 nan 0.000 0.475 311 S N 0.441 116.113 115.700 -0.046 0.000 2.400 311 S HA 0.236 4.706 4.470 0.000 0.000 0.232 311 S C 1.019 175.594 174.600 -0.042 0.000 1.025 311 S CA 0.832 59.010 58.200 -0.036 0.000 0.993 311 S CB -0.661 62.517 63.200 -0.037 0.000 0.808 311 S HN 1.080 nan 8.310 nan 0.000 0.478 312 G N 0.379 109.139 108.800 -0.067 0.000 2.885 312 G HA2 0.043 4.003 3.960 0.000 0.000 0.685 312 G HA3 0.043 4.003 3.960 0.000 0.000 0.685 312 G C -1.060 173.776 174.900 -0.107 0.000 1.216 312 G CA -0.897 44.155 45.100 -0.080 0.000 0.790 312 G HN 0.152 nan 8.290 nan 0.000 0.631 313 M N 0.801 120.313 119.600 -0.147 0.000 2.619 313 M HA 0.593 5.073 4.480 0.000 0.000 0.297 313 M C 0.235 176.413 176.300 -0.204 0.000 1.229 313 M CA -1.149 54.048 55.300 -0.172 0.000 0.860 313 M CB 2.599 35.088 32.600 -0.186 0.000 1.741 313 M HN 0.441 nan 8.290 nan 0.000 0.462 314 V N 2.148 121.925 119.914 -0.228 0.000 2.567 314 V HA 0.335 4.455 4.120 0.000 0.000 0.289 314 V C -0.477 175.443 176.094 -0.290 0.000 1.049 314 V CA -0.787 61.346 62.300 -0.277 0.000 0.969 314 V CB 1.440 32.990 31.823 -0.456 0.000 0.995 314 V HN 0.584 nan 8.190 nan 0.000 0.471 315 L N 5.207 126.243 121.223 -0.310 0.000 2.312 315 L HA 0.565 4.905 4.340 0.000 0.000 0.281 315 L C -0.340 176.262 176.870 -0.446 0.000 1.070 315 L CA 0.361 54.939 54.840 -0.436 0.000 0.805 315 L CB 1.503 43.253 42.059 -0.516 0.000 1.174 315 L HN 0.465 nan 8.230 nan 0.000 0.434 316 V N 5.698 125.211 119.914 -0.669 0.000 2.443 316 V HA 0.401 4.521 4.120 0.000 0.000 0.293 316 V C -0.569 174.960 176.094 -0.941 0.000 1.021 316 V CA -0.527 61.375 62.300 -0.662 0.000 0.848 316 V CB 1.159 32.587 31.823 -0.659 0.000 0.998 316 V HN 0.473 nan 8.190 nan 0.000 0.424 317 F N 2.669 122.375 119.950 -0.406 0.000 2.404 317 F HA 0.763 5.290 4.527 0.000 0.000 0.339 317 F C 0.677 176.373 175.800 -0.173 0.000 1.105 317 F CA -0.022 57.803 58.000 -0.292 0.000 1.087 317 F CB 1.879 40.789 39.000 -0.150 0.000 1.143 317 F HN 0.491 nan 8.300 nan 0.000 0.491 318 S N 3.852 119.666 115.700 0.191 0.000 2.558 318 S HA 0.682 5.152 4.470 0.000 0.000 0.277 318 S C -1.810 173.009 174.600 0.364 0.000 1.143 318 S CA -0.683 57.660 58.200 0.239 0.000 0.865 318 S CB 1.123 64.470 63.200 0.244 0.000 1.102 318 S HN 0.694 nan 8.310 nan 0.000 0.454 319 I N 5.192 125.959 120.570 0.328 0.000 2.571 319 I HA 0.759 4.930 4.170 0.000 0.000 0.289 319 I C -1.925 174.367 176.117 0.291 0.000 1.115 319 I CA -0.469 60.967 61.300 0.227 0.000 1.045 319 I CB 1.204 39.258 38.000 0.090 0.000 1.238 319 I HN 0.876 nan 8.210 nan 0.000 0.424 320 W N 6.513 127.844 121.300 0.052 0.000 3.066 320 W HA 0.422 5.082 4.660 0.000 0.000 0.330 320 W C -2.165 174.374 176.519 0.033 0.000 1.253 320 W CA -0.952 56.413 57.345 0.034 0.000 1.187 320 W CB 0.667 30.178 29.460 0.085 0.000 1.434 320 W HN 0.667 nan 8.180 nan 0.000 0.572 321 N N 0.588 119.401 118.700 0.189 0.000 2.335 321 N HA 0.290 5.030 4.740 0.000 0.000 0.304 321 N C -1.566 174.144 175.510 0.335 0.000 1.135 321 N CA -0.701 52.388 53.050 0.066 0.000 0.817 321 N CB 2.640 41.149 38.487 0.037 0.000 1.294 321 N HN 0.225 nan 8.380 nan 0.000 0.497 322 D N 0.300 120.854 120.400 0.257 0.000 2.396 322 D HA 0.173 4.813 4.640 0.000 0.000 0.225 322 D C 0.266 176.755 176.300 0.315 0.000 1.121 322 D CA -0.489 53.738 54.000 0.378 0.000 0.853 322 D CB 0.493 41.506 40.800 0.355 0.000 1.043 322 D HN 0.429 nan 8.370 nan 0.000 0.500 323 N N 1.960 120.823 118.700 0.272 0.000 2.457 323 N HA -0.116 4.624 4.740 0.000 0.000 0.180 323 N C 1.157 176.740 175.510 0.122 0.000 1.050 323 N CA 0.231 53.429 53.050 0.247 0.000 0.906 323 N CB 0.445 39.048 38.487 0.192 0.000 0.968 323 N HN 0.277 nan 8.380 nan 0.000 0.445 324 S N 0.684 116.409 115.700 0.040 0.000 2.433 324 S HA 0.097 4.567 4.470 0.000 0.000 0.216 324 S C 1.325 175.736 174.600 -0.315 0.000 1.031 324 S CA 0.448 58.596 58.200 -0.087 0.000 0.931 324 S CB 0.224 63.430 63.200 0.011 0.000 0.875 324 S HN 0.163 nan 8.310 nan 0.000 0.553 325 Q N -0.312 119.391 119.800 -0.163 0.000 2.188 325 Q HA 0.258 4.598 4.340 0.000 0.000 0.212 325 Q C -1.006 174.916 176.000 -0.130 0.000 0.846 325 Q CA -0.317 55.370 55.803 -0.193 0.000 0.989 325 Q CB 0.412 29.189 28.738 0.064 0.000 1.114 325 Q HN 0.610 nan 8.270 nan 0.000 0.488 326 Y N -1.199 119.149 120.300 0.079 0.000 3.875 326 Y HA -0.332 4.218 4.550 0.000 0.000 0.216 326 Y C 0.779 176.618 175.900 -0.101 0.000 1.148 326 Y CA 1.020 59.121 58.100 0.003 0.000 1.629 326 Y CB -2.511 35.944 38.460 -0.008 0.000 1.506 326 Y HN 0.412 nan 8.280 nan 0.000 0.629 327 M N -1.127 118.463 119.600 -0.016 0.000 2.762 327 M HA -0.378 4.102 4.480 0.000 0.000 0.190 327 M C 0.786 176.757 176.300 -0.548 0.000 0.586 327 M CA 1.370 56.411 55.300 -0.432 0.000 0.620 327 M CB -0.850 31.436 32.600 -0.523 0.000 2.269 327 M HN 0.383 nan 8.290 nan 0.000 0.563 328 N N 0.353 118.941 118.700 -0.187 0.000 2.192 328 N HA -0.162 4.578 4.740 0.000 0.000 0.188 328 N C 1.316 176.760 175.510 -0.111 0.000 1.013 328 N CA 2.132 55.117 53.050 -0.108 0.000 0.863 328 N CB -0.613 37.892 38.487 0.031 0.000 0.990 328 N HN 0.931 nan 8.380 nan 0.000 0.430 329 W N 0.583 121.898 121.300 0.026 0.000 2.421 329 W HA -0.045 4.615 4.660 0.000 0.000 0.270 329 W C 1.382 177.912 176.519 0.017 0.000 1.233 329 W CA 0.087 57.450 57.345 0.031 0.000 1.226 329 W CB -0.817 28.676 29.460 0.055 0.000 1.121 329 W HN 0.038 nan 8.180 nan 0.000 0.579 330 L N 2.199 123.002 121.223 -0.700 0.000 2.286 330 L HA 0.067 4.407 4.340 0.000 0.000 0.203 330 L C 1.541 178.191 176.870 -0.366 0.000 1.068 330 L CA 2.325 56.767 54.840 -0.662 0.000 0.811 330 L CB -0.450 40.792 42.059 -1.361 0.000 0.989 330 L HN -0.072 nan 8.230 nan 0.000 0.467 331 D N -1.994 118.183 120.400 -0.372 0.000 2.556 331 D HA 0.188 4.828 4.640 0.000 0.000 0.237 331 D C 0.484 176.625 176.300 -0.265 0.000 1.296 331 D CA 0.140 53.964 54.000 -0.293 0.000 0.807 331 D CB 0.025 40.667 40.800 -0.264 0.000 1.084 331 D HN 0.169 nan 8.370 nan 0.000 0.510 332 S N -1.380 114.199 115.700 -0.202 0.000 2.823 332 S HA 0.695 5.165 4.470 0.000 0.000 0.316 332 S C 1.010 175.554 174.600 -0.094 0.000 1.116 332 S CA 0.299 58.415 58.200 -0.140 0.000 0.911 332 S CB 0.923 64.081 63.200 -0.071 0.000 1.276 332 S HN 0.517 nan 8.310 nan 0.000 0.565 333 G N 2.543 111.322 108.800 -0.035 0.000 2.651 333 G HA2 -0.374 3.586 3.960 0.000 0.000 0.315 333 G HA3 -0.374 3.586 3.960 0.000 0.000 0.315 333 G C 0.307 175.242 174.900 0.058 0.000 1.258 333 G CA 1.015 46.127 45.100 0.021 0.000 1.002 333 G HN 1.238 nan 8.290 nan 0.000 0.551 334 N N 1.463 120.222 118.700 0.098 0.000 2.398 334 N HA 0.508 5.248 4.740 0.000 0.000 0.188 334 N C 1.135 176.802 175.510 0.262 0.000 1.122 334 N CA 1.612 54.774 53.050 0.187 0.000 0.866 334 N CB 0.319 38.887 38.487 0.134 0.000 0.970 334 N HN 1.304 nan 8.380 nan 0.000 0.462 335 A N -1.046 121.826 122.820 0.087 0.000 2.589 335 A HA 0.730 5.050 4.320 0.000 0.000 0.283 335 A C 0.445 177.805 177.584 -0.373 0.000 1.187 335 A CA 0.021 52.079 52.037 0.035 0.000 0.957 335 A CB -0.065 18.968 19.000 0.056 0.000 1.175 335 A HN 0.415 nan 8.150 nan 0.000 0.532 336 G N -0.473 107.782 108.800 -0.908 0.000 2.442 336 G HA2 0.441 4.401 3.960 0.000 0.000 0.296 336 G HA3 0.441 4.401 3.960 0.000 0.000 0.296 336 G C -2.596 171.796 174.900 -0.847 0.000 1.564 336 G CA -0.200 44.257 45.100 -1.072 0.000 0.828 336 G HN -0.169 nan 8.290 nan 0.000 0.571 337 P HA 0.037 nan 4.420 nan 0.000 0.223 337 P C 1.056 178.285 177.300 -0.119 0.000 1.151 337 P CA 0.322 63.317 63.100 -0.176 0.000 0.787 337 P CB 0.005 31.681 31.700 -0.041 0.000 0.788 338 c N 1.803 120.310 118.600 -0.155 0.000 2.665 338 c HA 0.210 4.780 4.570 0.000 0.000 0.416 338 c C 1.708 175.753 174.090 -0.075 0.000 1.305 338 c CA -0.249 56.015 56.329 -0.107 0.000 1.903 338 c CB -0.763 41.671 42.510 -0.126 0.000 2.704 338 c HN 0.360 nan 8.230 nan 0.000 0.629 339 S N 1.806 117.477 115.700 -0.048 0.000 2.632 339 S HA 0.270 4.740 4.470 0.000 0.000 0.271 339 S C 1.093 175.689 174.600 -0.006 0.000 1.260 339 S CA -0.003 58.184 58.200 -0.022 0.000 1.010 339 S CB 1.105 64.294 63.200 -0.017 0.000 0.965 339 S HN 0.975 nan 8.310 nan 0.000 0.534 340 S N 1.277 116.991 115.700 0.025 0.000 2.380 340 S HA -0.236 4.234 4.470 0.000 0.000 0.229 340 S C 1.952 176.620 174.600 0.113 0.000 1.043 340 S CA 1.918 60.163 58.200 0.075 0.000 1.038 340 S CB -1.963 61.285 63.200 0.081 0.000 0.872 340 S HN 1.079 nan 8.310 nan 0.000 0.456 341 T N -0.118 114.457 114.554 0.035 0.000 2.851 341 T HA 0.064 4.414 4.350 0.000 0.000 0.262 341 T C 1.704 176.300 174.700 -0.175 0.000 1.043 341 T CA 1.063 63.130 62.100 -0.055 0.000 1.140 341 T CB -0.767 68.073 68.868 -0.047 0.000 0.872 341 T HN 0.519 nan 8.240 nan 0.000 0.446 342 E N 1.583 121.719 120.200 -0.107 0.000 2.324 342 E HA -0.162 4.189 4.350 0.000 0.000 0.205 342 E C 1.952 178.463 176.600 -0.147 0.000 1.031 342 E CA 1.281 57.612 56.400 -0.116 0.000 0.836 342 E CB -0.761 28.891 29.700 -0.079 0.000 0.742 342 E HN 0.722 nan 8.360 nan 0.000 0.491 343 G N 0.174 108.880 108.800 -0.158 0.000 3.042 343 G HA2 -0.113 3.847 3.960 0.000 0.000 0.212 343 G HA3 -0.113 3.847 3.960 0.000 0.000 0.212 343 G C 0.307 175.073 174.900 -0.224 0.000 1.166 343 G CA -0.258 44.764 45.100 -0.129 0.000 0.767 343 G HN 0.194 nan 8.290 nan 0.000 0.546 344 N N 1.145 119.487 118.700 -0.598 0.000 2.365 344 N HA 0.098 4.838 4.740 0.000 0.000 0.265 344 N C -1.207 174.180 175.510 -0.204 0.000 1.288 344 N CA -0.909 51.685 53.050 -0.760 0.000 0.869 344 N CB 1.393 39.398 38.487 -0.803 0.000 1.071 344 N HN -0.108 nan 8.380 nan 0.000 0.480 345 P HA -0.166 nan 4.420 nan 0.000 0.216 345 P C 0.790 178.143 177.300 0.089 0.000 1.153 345 P CA 1.240 64.406 63.100 0.110 0.000 0.858 345 P CB 0.211 32.030 31.700 0.198 0.000 0.789 346 S N -0.914 114.809 115.700 0.038 0.000 2.383 346 S HA -0.216 4.254 4.470 0.000 0.000 0.229 346 S C 1.897 176.474 174.600 -0.038 0.000 1.030 346 S CA 1.441 59.645 58.200 0.007 0.000 1.002 346 S CB -1.310 61.894 63.200 0.006 0.000 0.829 346 S HN 0.370 nan 8.310 nan 0.000 0.467 347 N N 0.747 119.406 118.700 -0.069 0.000 2.331 347 N HA 0.005 4.745 4.740 0.000 0.000 0.180 347 N C 1.635 177.106 175.510 -0.065 0.000 1.019 347 N CA 0.649 53.650 53.050 -0.081 0.000 0.881 347 N CB -0.049 38.365 38.487 -0.123 0.000 0.972 347 N HN 0.376 nan 8.380 nan 0.000 0.435 348 I N 0.573 121.121 120.570 -0.036 0.000 2.233 348 I HA -0.216 3.954 4.170 0.000 0.000 0.243 348 I C 2.300 178.396 176.117 -0.033 0.000 1.093 348 I CA 0.474 61.775 61.300 0.001 0.000 1.380 348 I CB -0.243 37.811 38.000 0.089 0.000 1.067 348 I HN 0.187 nan 8.210 nan 0.000 0.413 349 L N 1.373 122.538 121.223 -0.097 0.000 2.079 349 L HA -0.167 4.173 4.340 0.000 0.000 0.210 349 L C 2.486 179.214 176.870 -0.235 0.000 1.081 349 L CA 2.090 56.693 54.840 -0.395 0.000 0.752 349 L CB -0.773 41.017 42.059 -0.448 0.000 0.896 349 L HN 0.195 nan 8.230 nan 0.000 0.433 350 A N -0.328 122.418 122.820 -0.124 0.000 1.841 350 A HA -0.198 4.122 4.320 0.000 0.000 0.214 350 A C 2.034 179.577 177.584 -0.068 0.000 1.195 350 A CA 1.980 53.971 52.037 -0.076 0.000 0.611 350 A CB -0.837 18.130 19.000 -0.054 0.000 0.835 350 A HN 0.661 nan 8.150 nan 0.000 0.443 351 N N -1.110 117.550 118.700 -0.067 0.000 2.412 351 N HA 0.068 4.809 4.740 0.000 0.000 0.184 351 N C -0.017 175.456 175.510 -0.061 0.000 1.101 351 N CA 0.372 53.389 53.050 -0.056 0.000 0.881 351 N CB 0.122 38.579 38.487 -0.050 0.000 0.969 351 N HN 0.573 nan 8.380 nan 0.000 0.459 352 N N -0.597 118.056 118.700 -0.079 0.000 2.820 352 N HA 0.090 4.830 4.740 0.000 0.000 0.209 352 N C -2.570 172.883 175.510 -0.095 0.000 1.406 352 N CA -0.722 52.283 53.050 -0.075 0.000 0.916 352 N CB 0.832 39.286 38.487 -0.054 0.000 1.532 352 N HN -0.118 nan 8.380 nan 0.000 0.559 353 P HA -0.000 nan 4.420 nan 0.000 0.230 353 P C 0.253 177.424 177.300 -0.215 0.000 1.158 353 P CA 0.802 63.666 63.100 -0.394 0.000 0.769 353 P CB 0.172 31.288 31.700 -0.972 0.000 0.807 354 N N -0.513 118.115 118.700 -0.121 0.000 2.383 354 N HA 0.004 4.744 4.740 0.000 0.000 0.192 354 N C 0.210 175.775 175.510 0.092 0.000 1.141 354 N CA 0.408 53.456 53.050 -0.004 0.000 0.851 354 N CB -0.492 38.008 38.487 0.022 0.000 0.976 354 N HN 0.256 nan 8.380 nan 0.000 0.465 355 T N 0.702 115.272 114.554 0.026 0.000 2.946 355 T HA 0.046 4.396 4.350 0.000 0.000 0.311 355 T C 0.178 174.875 174.700 -0.004 0.000 1.063 355 T CA -0.011 62.054 62.100 -0.059 0.000 1.139 355 T CB 0.416 69.249 68.868 -0.059 0.000 0.994 355 T HN 0.373 nan 8.240 nan 0.000 0.547 356 H N -1.076 117.949 119.070 -0.075 0.000 3.068 356 H HA 0.538 5.094 4.556 0.000 0.000 0.342 356 H C -1.812 173.426 175.328 -0.149 0.000 1.284 356 H CA -1.128 54.861 56.048 -0.100 0.000 1.181 356 H CB 0.804 30.515 29.762 -0.085 0.000 1.898 356 H HN 0.526 nan 8.280 nan 0.000 0.540 357 V N 1.549 121.403 119.914 -0.100 0.000 2.630 357 V HA 0.420 4.540 4.120 0.000 0.000 0.305 357 V C 0.055 175.952 176.094 -0.329 0.000 1.046 357 V CA -0.928 61.178 62.300 -0.325 0.000 0.934 357 V CB 1.730 33.219 31.823 -0.557 0.000 1.003 357 V HN 0.583 nan 8.190 nan 0.000 0.451 358 V N 4.073 123.757 119.914 -0.383 0.000 2.385 358 V HA 0.413 4.533 4.120 0.000 0.000 0.277 358 V C -0.844 175.099 176.094 -0.251 0.000 1.012 358 V CA -0.317 61.838 62.300 -0.241 0.000 0.832 358 V CB 0.700 32.494 31.823 -0.048 0.000 1.028 358 V HN 0.633 nan 8.190 nan 0.000 0.436 359 F N 2.815 122.781 119.950 0.026 0.000 2.410 359 F HA 0.671 5.198 4.527 0.000 0.000 0.348 359 F C 0.916 176.749 175.800 0.056 0.000 1.106 359 F CA -0.269 57.773 58.000 0.068 0.000 1.163 359 F CB 1.669 40.701 39.000 0.053 0.000 1.129 359 F HN 0.521 nan 8.300 nan 0.000 0.516 360 S N 2.231 118.121 115.700 0.317 0.000 2.546 360 S HA 0.395 4.865 4.470 0.000 0.000 0.274 360 S C -0.548 174.210 174.600 0.263 0.000 1.121 360 S CA -1.196 57.132 58.200 0.214 0.000 0.887 360 S CB 1.642 64.923 63.200 0.135 0.000 1.094 360 S HN 0.797 nan 8.310 nan 0.000 0.474 361 N N 0.556 119.401 118.700 0.241 0.000 2.648 361 N HA -0.133 4.607 4.740 0.000 0.000 0.265 361 N C -1.067 174.671 175.510 0.380 0.000 1.100 361 N CA 0.264 53.510 53.050 0.326 0.000 0.715 361 N CB -0.776 37.871 38.487 0.267 0.000 0.881 361 N HN 0.732 nan 8.380 nan 0.000 0.548 362 I N 2.597 123.378 120.570 0.352 0.000 2.352 362 I HA 0.203 4.374 4.170 0.000 0.000 0.290 362 I C 0.649 177.038 176.117 0.454 0.000 1.036 362 I CA -0.060 61.493 61.300 0.422 0.000 1.336 362 I CB 0.772 39.008 38.000 0.394 0.000 1.407 362 I HN 0.215 nan 8.210 nan 0.000 0.497 363 R N 5.911 126.695 120.500 0.473 0.000 2.522 363 R HA 0.570 4.910 4.340 0.000 0.000 0.283 363 R C -1.932 174.583 176.300 0.359 0.000 1.074 363 R CA -0.983 55.312 56.100 0.325 0.000 0.925 363 R CB 1.074 31.543 30.300 0.282 0.000 1.205 363 R HN 0.620 nan 8.270 nan 0.000 0.436 364 W N 1.311 122.716 121.300 0.176 0.000 2.781 364 W HA 0.889 5.549 4.660 0.000 0.000 0.345 364 W C -0.419 176.172 176.519 0.121 0.000 1.085 364 W CA -0.562 56.871 57.345 0.146 0.000 1.198 364 W CB 1.696 31.238 29.460 0.137 0.000 1.423 364 W HN 1.018 nan 8.180 nan 0.000 0.532 365 G N 0.596 109.535 108.800 0.231 0.000 2.360 365 G HA2 0.127 4.087 3.960 0.000 0.000 0.276 365 G HA3 0.127 4.087 3.960 0.000 0.000 0.276 365 G C -1.318 173.661 174.900 0.132 0.000 1.256 365 G CA -0.989 44.182 45.100 0.117 0.000 0.890 365 G HN 0.531 nan 8.290 nan 0.000 0.486 366 D N 0.339 120.788 120.400 0.081 0.000 2.419 366 D HA 0.169 4.809 4.640 0.000 0.000 0.236 366 D C 0.947 177.288 176.300 0.068 0.000 1.165 366 D CA 0.475 54.519 54.000 0.073 0.000 0.882 366 D CB 0.810 41.637 40.800 0.045 0.000 1.201 366 D HN 0.352 nan 8.370 nan 0.000 0.443 367 I N 0.805 121.412 120.570 0.063 0.000 2.710 367 I HA 0.019 4.190 4.170 0.000 0.000 0.286 367 I C 1.813 177.948 176.117 0.030 0.000 1.181 367 I CA 0.601 61.929 61.300 0.048 0.000 1.430 367 I CB 0.273 38.296 38.000 0.038 0.000 1.367 367 I HN 0.693 nan 8.210 nan 0.000 0.577 368 G N 3.995 112.810 108.800 0.024 0.000 2.347 368 G HA2 -0.385 3.575 3.960 0.000 0.000 0.247 368 G HA3 -0.385 3.575 3.960 0.000 0.000 0.247 368 G C 1.154 176.061 174.900 0.010 0.000 1.037 368 G CA 0.777 45.886 45.100 0.014 0.000 0.622 368 G HN 0.723 nan 8.290 nan 0.000 0.521 369 S N 0.230 115.938 115.700 0.013 0.000 2.402 369 S HA -0.062 4.408 4.470 0.000 0.000 0.229 369 S C 2.364 176.958 174.600 -0.010 0.000 1.021 369 S CA 2.324 60.523 58.200 -0.001 0.000 0.974 369 S CB -0.821 62.379 63.200 -0.000 0.000 0.800 369 S HN 1.606 nan 8.310 nan 0.000 0.484 370 T N -1.490 113.070 114.554 0.010 0.000 3.055 370 T HA 0.207 4.557 4.350 0.000 0.000 0.265 370 T C 0.759 175.462 174.700 0.004 0.000 1.111 370 T CA 0.872 62.978 62.100 0.011 0.000 1.118 370 T CB -1.054 67.855 68.868 0.068 0.000 0.909 370 T HN 0.519 nan 8.240 nan 0.000 0.501 371 T N 0.000 114.558 114.554 0.007 0.000 3.816 371 T HA 0.000 4.350 4.350 0.000 0.000 0.228 371 T CA 0.000 62.103 62.100 0.005 0.000 1.349 371 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 371 T HN 0.000 nan 8.240 nan 0.000 0.658