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 1ck1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNINDKKLNN YDKVKTELLN EDLANKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VGKVTSGKTc MYGGITKHEG NHFDNGNLQN VLIRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE SNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMIYKDN KMVDSKSVKI EVHLTTKNG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.021 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 0.516 116.238 115.700 0.036 0.000 2.738 2 S HA 0.371 4.841 4.470 -0.000 0.000 0.284 2 S C 0.044 174.678 174.600 0.056 0.000 1.146 2 S CA -0.707 57.528 58.200 0.058 0.000 0.997 2 S CB 1.630 64.879 63.200 0.081 0.000 1.081 2 S HN 0.325 nan 8.310 nan 0.000 0.553 3 Q N 1.475 121.325 119.800 0.083 0.000 2.278 3 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 3 Q C -2.462 173.628 176.000 0.151 0.000 0.928 3 Q CA -2.250 53.604 55.803 0.085 0.000 0.932 3 Q CB 0.927 29.687 28.738 0.036 0.000 1.221 3 Q HN 0.493 nan 8.270 nan 0.000 0.434 4 P HA 0.108 nan 4.420 nan 0.000 0.274 4 P C -0.841 176.573 177.300 0.191 0.000 1.237 4 P CA -0.296 62.878 63.100 0.124 0.000 0.793 4 P CB 0.760 32.502 31.700 0.069 0.000 0.977 5 D N 1.807 122.219 120.400 0.020 0.000 2.419 5 D HA 0.093 4.733 4.640 -0.000 0.000 0.236 5 D C -1.718 174.360 176.300 -0.371 0.000 1.165 5 D CA -0.435 53.424 54.000 -0.234 0.000 0.882 5 D CB -0.618 40.026 40.800 -0.259 0.000 1.201 5 D HN 0.328 nan 8.370 nan 0.000 0.443 6 P HA 0.065 nan 4.420 nan 0.000 0.275 6 P C -0.425 176.602 177.300 -0.454 0.000 1.227 6 P CA -0.373 62.246 63.100 -0.803 0.000 0.781 6 P CB 0.682 31.404 31.700 -1.630 0.000 0.906 7 M N 3.761 123.213 119.600 -0.246 0.000 2.283 7 M HA 0.194 4.674 4.480 -0.000 0.000 0.314 7 M C -1.249 174.965 176.300 -0.143 0.000 1.153 7 M CA -2.295 52.914 55.300 -0.151 0.000 1.084 7 M CB -0.008 32.548 32.600 -0.074 0.000 1.468 7 M HN 0.157 nan 8.290 nan 0.000 0.474 8 P HA -0.217 nan 4.420 nan 0.000 0.217 8 P C 0.354 177.633 177.300 -0.035 0.000 1.162 8 P CA 1.675 64.740 63.100 -0.057 0.000 0.901 8 P CB -0.060 31.623 31.700 -0.030 0.000 0.793 9 D N -2.535 117.854 120.400 -0.019 0.000 2.319 9 D HA -0.050 4.590 4.640 -0.000 0.000 0.230 9 D C 0.750 177.062 176.300 0.020 0.000 1.094 9 D CA 0.322 54.329 54.000 0.012 0.000 0.856 9 D CB -0.866 39.948 40.800 0.024 0.000 0.915 9 D HN 0.110 nan 8.370 nan 0.000 0.517 10 D N 0.018 120.409 120.400 -0.016 0.000 2.348 10 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 10 D C 0.530 176.831 176.300 0.002 0.000 0.998 10 D CA 0.152 54.162 54.000 0.017 0.000 0.873 10 D CB 0.766 41.575 40.800 0.015 0.000 0.925 10 D HN 0.299 nan 8.370 nan 0.000 0.524 11 L N 0.512 121.711 121.223 -0.041 0.000 2.343 11 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 11 L C 0.269 177.196 176.870 0.094 0.000 1.056 11 L CA -0.672 54.151 54.840 -0.029 0.000 0.804 11 L CB 1.337 43.368 42.059 -0.047 0.000 1.203 11 L HN -0.091 nan 8.230 nan 0.000 0.440 12 H N 2.081 121.239 119.070 0.147 0.000 2.722 12 H HA 0.180 4.736 4.556 -0.000 0.000 0.328 12 H C -0.576 174.830 175.328 0.131 0.000 1.067 12 H CA -0.377 55.755 56.048 0.140 0.000 1.447 12 H CB 0.767 30.623 29.762 0.157 0.000 1.469 12 H HN 0.340 nan 8.280 nan 0.000 0.544 13 K N 1.728 122.275 120.400 0.245 0.000 2.211 13 K HA 0.053 4.373 4.320 -0.000 0.000 0.275 13 K C 0.938 177.649 176.600 0.185 0.000 1.024 13 K CA -0.281 56.115 56.287 0.183 0.000 0.887 13 K CB 1.531 34.115 32.500 0.139 0.000 1.084 13 K HN 0.690 nan 8.250 nan 0.000 0.463 14 S N 0.772 116.582 115.700 0.183 0.000 2.442 14 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 14 S C 1.799 176.513 174.600 0.190 0.000 1.007 14 S CA 1.535 59.854 58.200 0.198 0.000 0.965 14 S CB -0.217 63.097 63.200 0.191 0.000 0.773 14 S HN 0.632 nan 8.310 nan 0.000 0.504 15 S N 1.434 117.216 115.700 0.137 0.000 2.481 15 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 15 S C 1.379 176.033 174.600 0.090 0.000 0.996 15 S CA 0.546 58.803 58.200 0.096 0.000 0.942 15 S CB -0.488 62.755 63.200 0.073 0.000 0.768 15 S HN 0.723 nan 8.310 nan 0.000 0.520 16 E N 0.019 120.293 120.200 0.124 0.000 2.479 16 E HA 0.203 4.553 4.350 -0.000 0.000 0.193 16 E C -0.634 176.060 176.600 0.155 0.000 1.049 16 E CA -0.262 56.206 56.400 0.113 0.000 0.870 16 E CB 0.156 29.923 29.700 0.112 0.000 0.944 16 E HN 0.614 nan 8.360 nan 0.000 0.492 17 F N 2.050 122.004 119.950 0.008 0.000 2.332 17 F HA 0.154 4.681 4.527 -0.000 0.000 0.368 17 F C 0.826 176.614 175.800 -0.019 0.000 1.110 17 F CA -0.796 57.196 58.000 -0.013 0.000 1.087 17 F CB 0.926 39.906 39.000 -0.032 0.000 1.235 17 F HN -0.230 nan 8.300 nan 0.000 0.470 18 T N 1.753 116.033 114.554 -0.457 0.000 3.206 18 T HA 0.440 4.790 4.350 -0.000 0.000 0.253 18 T C 0.808 175.121 174.700 -0.644 0.000 1.042 18 T CA 0.059 61.896 62.100 -0.439 0.000 0.931 18 T CB -0.405 68.342 68.868 -0.200 0.000 1.029 18 T HN 0.608 nan 8.240 nan 0.000 0.564 19 G N 0.615 108.595 108.800 -1.368 0.000 2.671 19 G HA2 0.516 4.476 3.960 -0.000 0.000 0.275 19 G HA3 0.516 4.476 3.960 -0.000 0.000 0.275 19 G C -0.712 173.744 174.900 -0.740 0.000 1.368 19 G CA -0.740 43.779 45.100 -0.967 0.000 1.044 19 G HN 0.244 nan 8.290 nan 0.000 0.543 20 T N 1.325 115.688 114.554 -0.317 0.000 2.729 20 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 20 T C 1.249 175.882 174.700 -0.111 0.000 0.928 20 T CA -0.179 61.738 62.100 -0.306 0.000 1.045 20 T CB 1.184 69.812 68.868 -0.400 0.000 0.902 20 T HN 0.361 nan 8.240 nan 0.000 0.500 21 M N 3.530 123.071 119.600 -0.100 0.000 2.549 21 M HA 0.149 4.628 4.480 -0.000 0.000 0.260 21 M C 2.066 178.234 176.300 -0.219 0.000 1.076 21 M CA 0.923 56.188 55.300 -0.059 0.000 1.090 21 M CB -0.607 32.015 32.600 0.037 0.000 1.418 21 M HN 0.699 nan 8.290 nan 0.000 0.486 22 G N -0.214 108.391 108.800 -0.325 0.000 2.509 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 22 G C 1.345 176.199 174.900 -0.076 0.000 1.124 22 G CA 0.541 45.538 45.100 -0.172 0.000 0.776 22 G HN 0.467 nan 8.290 nan 0.000 0.547 23 N N 0.017 118.630 118.700 -0.145 0.000 2.331 23 N HA -0.030 4.710 4.740 -0.000 0.000 0.180 23 N C 1.935 177.399 175.510 -0.076 0.000 1.019 23 N CA 0.874 53.920 53.050 -0.006 0.000 0.881 23 N CB -0.120 38.455 38.487 0.147 0.000 0.972 23 N HN 0.332 nan 8.380 nan 0.000 0.435 24 M N 1.142 120.433 119.600 -0.515 0.000 2.248 24 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 24 M C 1.858 177.924 176.300 -0.390 0.000 1.079 24 M CA 1.382 56.263 55.300 -0.700 0.000 1.150 24 M CB -0.091 31.761 32.600 -1.248 0.000 1.366 24 M HN -0.118 nan 8.290 nan 0.000 0.433 25 K N -1.117 119.138 120.400 -0.241 0.000 2.097 25 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 25 K C 2.090 178.773 176.600 0.137 0.000 1.049 25 K CA 1.671 58.012 56.287 0.089 0.000 0.933 25 K CB -0.547 32.063 32.500 0.183 0.000 0.717 25 K HN 0.475 nan 8.250 nan 0.000 0.442 26 Y N 1.496 121.776 120.300 -0.034 0.000 2.207 26 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 26 Y C 1.530 177.265 175.900 -0.275 0.000 1.156 26 Y CA 1.509 59.555 58.100 -0.090 0.000 1.182 26 Y CB -0.109 38.302 38.460 -0.082 0.000 0.979 26 Y HN 0.021 nan 8.280 nan 0.000 0.521 27 L N -1.424 119.582 121.223 -0.362 0.000 2.291 27 L HA -0.158 4.182 4.340 -0.000 0.000 0.214 27 L C 1.070 177.654 176.870 -0.477 0.000 1.120 27 L CA 0.991 55.508 54.840 -0.539 0.000 0.799 27 L CB -0.368 41.462 42.059 -0.383 0.000 0.925 27 L HN 0.240 nan 8.230 nan 0.000 0.446 28 Y N -2.257 118.130 120.300 0.145 0.000 2.426 28 Y HA 0.166 4.716 4.550 -0.000 0.000 0.249 28 Y C 0.519 176.571 175.900 0.252 0.000 1.103 28 Y CA -1.129 57.131 58.100 0.268 0.000 1.256 28 Y CB 0.317 38.988 38.460 0.353 0.000 1.208 28 Y HN -0.052 nan 8.280 nan 0.000 0.519 29 D N 1.349 121.923 120.400 0.291 0.000 2.393 29 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 29 D C -0.425 176.010 176.300 0.224 0.000 1.192 29 D CA 0.052 54.199 54.000 0.245 0.000 0.882 29 D CB 0.011 40.933 40.800 0.203 0.000 1.038 29 D HN 0.136 nan 8.370 nan 0.000 0.499 30 D N 2.642 123.204 120.400 0.270 0.000 2.704 30 D HA -0.305 4.335 4.640 -0.000 0.000 0.232 30 D C -1.343 175.099 176.300 0.237 0.000 1.183 30 D CA 1.050 55.219 54.000 0.282 0.000 0.647 30 D CB -1.156 39.760 40.800 0.194 0.000 1.013 30 D HN 0.587 nan 8.370 nan 0.000 0.415 31 H N 0.833 120.000 119.070 0.161 0.000 3.013 31 H HA 0.555 5.111 4.556 -0.000 0.000 0.326 31 H C -1.160 174.220 175.328 0.087 0.000 0.973 31 H CA -0.601 55.429 56.048 -0.029 0.000 1.369 31 H CB 0.481 30.126 29.762 -0.195 0.000 1.598 31 H HN 0.178 nan 8.280 nan 0.000 0.518 32 Y N 1.434 121.474 120.300 -0.433 0.000 2.661 32 Y HA 0.449 4.998 4.550 -0.000 0.000 0.339 32 Y C -2.354 173.284 175.900 -0.436 0.000 1.186 32 Y CA -1.347 56.473 58.100 -0.467 0.000 1.137 32 Y CB 0.039 38.201 38.460 -0.497 0.000 1.354 32 Y HN 0.298 nan 8.280 nan 0.000 0.469 33 V N 2.604 122.312 119.914 -0.344 0.000 2.394 33 V HA 0.652 4.772 4.120 -0.000 0.000 0.282 33 V C -0.389 175.586 176.094 -0.198 0.000 1.031 33 V CA -0.198 61.945 62.300 -0.261 0.000 0.881 33 V CB 1.384 33.019 31.823 -0.314 0.000 0.982 33 V HN 0.784 nan 8.190 nan 0.000 0.451 34 S N 4.017 119.670 115.700 -0.077 0.000 2.707 34 S HA 0.833 5.303 4.470 -0.000 0.000 0.303 34 S C -0.519 174.097 174.600 0.027 0.000 1.132 34 S CA -0.118 58.089 58.200 0.010 0.000 1.046 34 S CB 1.106 64.407 63.200 0.170 0.000 1.004 34 S HN 1.098 nan 8.310 nan 0.000 0.483 35 A N 3.517 126.343 122.820 0.010 0.000 2.401 35 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 35 A C -0.390 177.197 177.584 0.005 0.000 1.075 35 A CA -0.637 51.396 52.037 -0.007 0.000 0.746 35 A CB 1.919 20.879 19.000 -0.066 0.000 1.277 35 A HN 0.607 nan 8.150 nan 0.000 0.425 36 T N 1.777 116.332 114.554 0.002 0.000 2.812 36 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 36 T C -0.600 174.063 174.700 -0.061 0.000 0.990 36 T CA -0.362 61.732 62.100 -0.009 0.000 0.960 36 T CB 0.511 69.379 68.868 0.000 0.000 0.948 36 T HN 0.690 nan 8.240 nan 0.000 0.438 37 K N 0.961 121.290 120.400 -0.118 0.000 3.451 37 K HA -0.126 4.194 4.320 -0.000 0.000 0.273 37 K C -0.002 176.568 176.600 -0.051 0.000 0.944 37 K CA 0.167 56.339 56.287 -0.191 0.000 0.734 37 K CB -1.896 30.387 32.500 -0.363 0.000 1.437 37 K HN 0.461 nan 8.250 nan 0.000 0.454 38 V N -2.503 117.421 119.914 0.018 0.000 2.881 38 V HA 0.669 4.788 4.120 -0.000 0.000 0.316 38 V C 0.061 176.293 176.094 0.229 0.000 1.070 38 V CA -0.923 61.444 62.300 0.113 0.000 0.976 38 V CB 2.345 34.249 31.823 0.135 0.000 1.038 38 V HN 0.327 nan 8.190 nan 0.000 0.446 39 K N 1.278 121.822 120.400 0.240 0.000 2.371 39 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 39 K C -0.213 176.393 176.600 0.010 0.000 0.934 39 K CA -0.399 55.998 56.287 0.185 0.000 0.798 39 K CB 2.168 34.718 32.500 0.083 0.000 1.204 39 K HN 0.990 nan 8.250 nan 0.000 0.427 40 S N 1.906 117.456 115.700 -0.250 0.000 2.546 40 S HA 0.024 4.494 4.470 -0.000 0.000 0.290 40 S C 0.983 175.409 174.600 -0.291 0.000 1.290 40 S CA -0.189 57.633 58.200 -0.629 0.000 1.069 40 S CB 0.389 63.292 63.200 -0.496 0.000 0.846 40 S HN 0.462 nan 8.310 nan 0.000 0.495 41 V N 1.271 121.022 119.914 -0.272 0.000 3.085 41 V HA 0.461 4.580 4.120 -0.000 0.000 0.245 41 V C 0.496 176.534 176.094 -0.093 0.000 1.114 41 V CA 0.688 62.916 62.300 -0.121 0.000 1.108 41 V CB -0.354 31.434 31.823 -0.058 0.000 0.798 41 V HN 0.752 nan 8.190 nan 0.000 0.471 42 D N -1.156 119.173 120.400 -0.119 0.000 2.692 42 D HA 0.506 5.146 4.640 -0.000 0.000 0.303 42 D C -1.488 174.761 176.300 -0.085 0.000 1.278 42 D CA -0.577 53.383 54.000 -0.067 0.000 0.852 42 D CB 2.089 42.879 40.800 -0.016 0.000 1.375 42 D HN 0.264 nan 8.370 nan 0.000 0.453 43 K N 0.646 121.025 120.400 -0.035 0.000 2.498 43 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 43 K C -0.513 176.126 176.600 0.065 0.000 0.933 43 K CA -0.720 55.549 56.287 -0.030 0.000 0.806 43 K CB 2.254 34.727 32.500 -0.045 0.000 1.301 43 K HN 0.264 nan 8.250 nan 0.000 0.432 44 F N 2.283 122.158 119.950 -0.125 0.000 2.293 44 F HA 0.354 4.881 4.527 -0.000 0.000 0.272 44 F C 0.109 175.879 175.800 -0.051 0.000 1.053 44 F CA 0.499 58.448 58.000 -0.085 0.000 1.152 44 F CB 0.001 38.923 39.000 -0.130 0.000 1.119 44 F HN 0.321 nan 8.300 nan 0.000 0.564 45 L N -0.208 120.704 121.223 -0.518 0.000 2.416 45 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 45 L C 1.731 178.500 176.870 -0.168 0.000 1.065 45 L CA -0.280 54.292 54.840 -0.447 0.000 0.798 45 L CB 0.801 42.594 42.059 -0.444 0.000 1.267 45 L HN 0.204 nan 8.230 nan 0.000 0.467 46 A N -0.324 122.473 122.820 -0.039 0.000 1.972 46 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 46 A C 1.705 179.325 177.584 0.059 0.000 1.169 46 A CA 1.581 53.626 52.037 0.013 0.000 0.635 46 A CB -0.773 18.239 19.000 0.019 0.000 0.810 46 A HN 0.882 nan 8.150 nan 0.000 0.446 47 H N -0.296 118.738 119.070 -0.059 0.000 2.529 47 H HA 0.253 4.809 4.556 -0.000 0.000 0.277 47 H C -0.646 174.679 175.328 -0.004 0.000 1.004 47 H CA 0.259 56.295 56.048 -0.020 0.000 1.167 47 H CB -0.590 29.167 29.762 -0.008 0.000 1.445 47 H HN 0.598 nan 8.280 nan 0.000 0.554 48 D N 0.442 120.615 120.400 -0.379 0.000 2.414 48 D HA 0.558 5.197 4.640 -0.000 0.000 0.241 48 D C -0.631 175.576 176.300 -0.155 0.000 1.008 48 D CA -0.912 52.905 54.000 -0.306 0.000 1.001 48 D CB 1.840 42.392 40.800 -0.414 0.000 1.277 48 D HN 0.120 nan 8.370 nan 0.000 0.538 49 L N 0.010 121.159 121.223 -0.123 0.000 2.431 49 L HA 0.507 4.846 4.340 -0.000 0.000 0.266 49 L C -0.785 175.999 176.870 -0.144 0.000 0.978 49 L CA -0.995 53.768 54.840 -0.128 0.000 0.822 49 L CB 1.980 43.999 42.059 -0.067 0.000 1.310 49 L HN 0.403 nan 8.230 nan 0.000 0.409 50 I N 2.032 122.473 120.570 -0.215 0.000 2.377 50 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 50 I C -1.099 174.906 176.117 -0.187 0.000 0.987 50 I CA -0.523 60.691 61.300 -0.145 0.000 1.185 50 I CB 1.508 39.445 38.000 -0.104 0.000 1.341 50 I HN 0.404 nan 8.210 nan 0.000 0.455 51 Y N 3.503 123.798 120.300 -0.008 0.000 2.536 51 Y HA 0.359 4.909 4.550 -0.000 0.000 0.347 51 Y C 0.171 176.101 175.900 0.050 0.000 1.000 51 Y CA -0.992 57.117 58.100 0.014 0.000 1.051 51 Y CB 1.502 39.958 38.460 -0.008 0.000 1.259 51 Y HN 0.406 nan 8.280 nan 0.000 0.468 52 N N 3.002 121.833 118.700 0.219 0.000 2.868 52 N HA 0.239 4.979 4.740 -0.000 0.000 0.252 52 N C -1.334 174.265 175.510 0.149 0.000 1.130 52 N CA 0.072 53.212 53.050 0.151 0.000 1.026 52 N CB 0.096 38.642 38.487 0.098 0.000 1.335 52 N HN 0.368 nan 8.380 nan 0.000 0.516 53 I N 2.176 122.848 120.570 0.169 0.000 2.355 53 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 53 I C 0.000 176.246 176.117 0.214 0.000 0.999 53 I CA -1.037 60.359 61.300 0.161 0.000 1.163 53 I CB 0.889 38.974 38.000 0.141 0.000 1.316 53 I HN 0.230 nan 8.210 nan 0.000 0.454 54 N N 3.864 122.614 118.700 0.084 0.000 2.443 54 N HA 0.237 4.977 4.740 -0.000 0.000 0.295 54 N C -0.617 174.755 175.510 -0.231 0.000 1.076 54 N CA -0.690 52.328 53.050 -0.053 0.000 0.919 54 N CB 1.201 39.654 38.487 -0.056 0.000 1.176 54 N HN 0.327 nan 8.380 nan 0.000 0.487 55 D N 0.292 120.326 120.400 -0.609 0.000 2.325 55 D HA 0.058 4.698 4.640 -0.000 0.000 0.251 55 D C 0.594 176.703 176.300 -0.318 0.000 1.196 55 D CA -0.090 53.503 54.000 -0.678 0.000 0.866 55 D CB 0.925 41.074 40.800 -1.084 0.000 1.101 55 D HN 0.660 nan 8.370 nan 0.000 0.476 56 K N 3.422 123.701 120.400 -0.202 0.000 1.991 56 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 56 K C 1.267 177.802 176.600 -0.110 0.000 1.045 56 K CA 0.924 57.138 56.287 -0.123 0.000 0.937 56 K CB 0.259 32.714 32.500 -0.076 0.000 0.720 56 K HN 0.129 nan 8.250 nan 0.000 0.438 57 K N 0.922 121.257 120.400 -0.108 0.000 1.965 57 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 57 K C 2.056 178.606 176.600 -0.082 0.000 1.046 57 K CA 1.613 57.852 56.287 -0.080 0.000 0.944 57 K CB -0.388 32.070 32.500 -0.069 0.000 0.726 57 K HN 0.132 nan 8.250 nan 0.000 0.441 58 L N 0.001 121.163 121.223 -0.102 0.000 2.375 58 L HA 0.112 4.452 4.340 -0.000 0.000 0.215 58 L C 0.403 177.204 176.870 -0.114 0.000 1.108 58 L CA -0.080 54.710 54.840 -0.083 0.000 0.830 58 L CB -0.354 41.677 42.059 -0.047 0.000 0.959 58 L HN 0.410 nan 8.230 nan 0.000 0.457 59 N N 1.223 119.808 118.700 -0.192 0.000 2.758 59 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 59 N C 0.314 175.717 175.510 -0.179 0.000 1.076 59 N CA 0.395 53.317 53.050 -0.213 0.000 0.696 59 N CB -0.831 37.578 38.487 -0.130 0.000 0.979 59 N HN 0.351 nan 8.380 nan 0.000 0.550 60 N N -0.292 118.290 118.700 -0.197 0.000 2.467 60 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 60 N C 0.005 175.612 175.510 0.162 0.000 1.106 60 N CA 0.866 53.921 53.050 0.009 0.000 0.892 60 N CB 0.083 38.678 38.487 0.180 0.000 0.969 60 N HN 0.671 nan 8.380 nan 0.000 0.454 61 Y N -2.697 117.626 120.300 0.039 0.000 2.641 61 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 61 Y C -1.075 174.817 175.900 -0.013 0.000 1.174 61 Y CA -1.511 56.598 58.100 0.015 0.000 1.057 61 Y CB 0.466 38.942 38.460 0.027 0.000 1.322 61 Y HN -0.142 nan 8.280 nan 0.000 0.457 62 D N -0.987 119.512 120.400 0.164 0.000 2.538 62 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 62 D C -0.572 175.813 176.300 0.142 0.000 1.297 62 D CA -0.358 53.702 54.000 0.100 0.000 0.804 62 D CB 0.863 41.676 40.800 0.022 0.000 1.122 62 D HN 0.479 nan 8.370 nan 0.000 0.519 63 K N 0.848 121.357 120.400 0.181 0.000 2.553 63 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 63 K C -1.971 174.767 176.600 0.231 0.000 0.953 63 K CA -0.790 55.609 56.287 0.188 0.000 0.800 63 K CB 2.606 35.182 32.500 0.127 0.000 1.243 63 K HN -0.077 nan 8.250 nan 0.000 0.435 64 V N 3.664 123.714 119.914 0.226 0.000 2.604 64 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 64 V C -0.642 175.487 176.094 0.057 0.000 1.043 64 V CA -0.860 61.498 62.300 0.096 0.000 0.888 64 V CB 1.801 33.568 31.823 -0.094 0.000 0.995 64 V HN 0.657 nan 8.190 nan 0.000 0.429 65 K N 2.089 122.393 120.400 -0.160 0.000 2.323 65 K HA 0.601 4.921 4.320 -0.000 0.000 0.259 65 K C -0.919 175.498 176.600 -0.305 0.000 0.947 65 K CA -0.239 55.804 56.287 -0.407 0.000 0.819 65 K CB 1.764 33.661 32.500 -1.004 0.000 1.109 65 K HN 0.760 nan 8.250 nan 0.000 0.429 66 T N 3.134 117.579 114.554 -0.182 0.000 2.792 66 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 66 T C -1.051 173.559 174.700 -0.150 0.000 0.990 66 T CA -0.582 61.418 62.100 -0.167 0.000 0.960 66 T CB 0.840 69.662 68.868 -0.077 0.000 0.939 66 T HN 0.602 nan 8.240 nan 0.000 0.439 67 E N 3.894 123.985 120.200 -0.181 0.000 2.249 67 E HA 0.497 4.847 4.350 -0.000 0.000 0.280 67 E C -0.457 176.230 176.600 0.145 0.000 1.016 67 E CA -0.507 55.850 56.400 -0.071 0.000 0.830 67 E CB 1.496 31.205 29.700 0.015 0.000 1.081 67 E HN 0.520 nan 8.360 nan 0.000 0.395 68 L N 2.500 123.808 121.223 0.141 0.000 2.304 68 L HA 0.237 4.577 4.340 -0.000 0.000 0.268 68 L C 1.061 178.076 176.870 0.241 0.000 1.010 68 L CA -0.717 54.232 54.840 0.183 0.000 0.813 68 L CB 0.676 42.822 42.059 0.144 0.000 1.315 68 L HN 0.504 nan 8.230 nan 0.000 0.445 69 L N 1.149 122.464 121.223 0.153 0.000 2.079 69 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 69 L C 0.366 177.282 176.870 0.076 0.000 1.081 69 L CA 1.874 56.770 54.840 0.093 0.000 0.752 69 L CB -0.476 41.607 42.059 0.039 0.000 0.896 69 L HN 0.979 nan 8.230 nan 0.000 0.433 70 N N -4.878 113.886 118.700 0.107 0.000 3.308 70 N HA 0.124 4.864 4.740 -0.000 0.000 0.276 70 N C 0.197 175.771 175.510 0.106 0.000 1.533 70 N CA -0.296 52.803 53.050 0.081 0.000 0.878 70 N CB 0.185 38.683 38.487 0.019 0.000 1.566 70 N HN -0.203 nan 8.380 nan 0.000 0.546 71 E N -0.154 120.087 120.200 0.068 0.000 2.077 71 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 71 E C 0.468 177.087 176.600 0.032 0.000 0.989 71 E CA 1.612 58.042 56.400 0.050 0.000 0.800 71 E CB -0.262 29.451 29.700 0.022 0.000 0.746 71 E HN 0.517 nan 8.360 nan 0.000 0.452 72 D N 0.197 120.608 120.400 0.019 0.000 2.104 72 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 72 D C 1.910 178.213 176.300 0.005 0.000 0.994 72 D CA 0.807 54.808 54.000 0.001 0.000 0.830 72 D CB -0.236 40.559 40.800 -0.009 0.000 0.959 72 D HN 0.085 nan 8.370 nan 0.000 0.452 73 L N 0.740 121.987 121.223 0.041 0.000 2.201 73 L HA -0.026 4.313 4.340 -0.000 0.000 0.212 73 L C 2.078 179.043 176.870 0.158 0.000 1.105 73 L CA 1.175 56.068 54.840 0.088 0.000 0.775 73 L CB -0.557 41.576 42.059 0.124 0.000 0.913 73 L HN -0.073 nan 8.230 nan 0.000 0.440 74 A N -0.746 122.147 122.820 0.122 0.000 1.874 74 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 74 A C 2.060 179.697 177.584 0.088 0.000 1.189 74 A CA 1.568 53.682 52.037 0.128 0.000 0.615 74 A CB -0.736 18.307 19.000 0.071 0.000 0.830 74 A HN 0.592 nan 8.150 nan 0.000 0.443 75 N N -0.577 118.141 118.700 0.030 0.000 2.453 75 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 75 N C 1.718 177.202 175.510 -0.043 0.000 1.041 75 N CA 0.925 53.973 53.050 -0.004 0.000 0.900 75 N CB -0.062 38.416 38.487 -0.014 0.000 0.961 75 N HN 0.574 nan 8.380 nan 0.000 0.443 76 K N 0.357 120.696 120.400 -0.102 0.000 2.103 76 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 76 K C 0.539 176.926 176.600 -0.355 0.000 1.052 76 K CA 1.170 57.284 56.287 -0.287 0.000 0.945 76 K CB 0.100 32.309 32.500 -0.485 0.000 0.722 76 K HN 0.242 nan 8.250 nan 0.000 0.443 77 Y N 0.347 120.664 120.300 0.029 0.000 2.467 77 Y HA 0.198 4.748 4.550 -0.000 0.000 0.250 77 Y C 1.769 177.698 175.900 0.047 0.000 1.155 77 Y CA -0.190 57.941 58.100 0.053 0.000 1.249 77 Y CB 0.307 38.816 38.460 0.082 0.000 1.146 77 Y HN -0.021 nan 8.280 nan 0.000 0.524 78 K N 0.715 121.186 120.400 0.118 0.000 2.059 78 K HA -0.194 4.125 4.320 -0.000 0.000 0.212 78 K C 0.132 176.745 176.600 0.022 0.000 1.050 78 K CA 2.158 58.468 56.287 0.038 0.000 0.927 78 K CB -0.046 32.456 32.500 0.003 0.000 0.714 78 K HN 0.210 nan 8.250 nan 0.000 0.447 79 D N 0.698 121.119 120.400 0.035 0.000 2.559 79 D HA 0.085 4.724 4.640 -0.000 0.000 0.234 79 D C -0.534 175.803 176.300 0.061 0.000 1.226 79 D CA 0.112 54.130 54.000 0.031 0.000 0.830 79 D CB 0.578 41.385 40.800 0.012 0.000 1.028 79 D HN 0.175 nan 8.370 nan 0.000 0.492 80 E N 0.663 120.928 120.200 0.110 0.000 2.214 80 E HA 0.283 4.633 4.350 -0.000 0.000 0.274 80 E C -0.143 176.556 176.600 0.165 0.000 0.977 80 E CA -0.801 55.682 56.400 0.138 0.000 0.827 80 E CB 3.140 32.954 29.700 0.190 0.000 1.130 80 E HN -0.159 nan 8.360 nan 0.000 0.394 81 V N 3.571 123.572 119.914 0.146 0.000 2.427 81 V HA 0.158 4.277 4.120 -0.000 0.000 0.268 81 V C 0.409 176.607 176.094 0.174 0.000 1.046 81 V CA -0.235 62.151 62.300 0.143 0.000 0.970 81 V CB 0.610 32.507 31.823 0.123 0.000 1.001 81 V HN 0.434 nan 8.190 nan 0.000 0.476 82 V N 1.979 121.984 119.914 0.151 0.000 3.141 82 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 82 V C -0.982 175.138 176.094 0.043 0.000 1.157 82 V CA -1.005 61.363 62.300 0.113 0.000 1.041 82 V CB 2.621 34.490 31.823 0.077 0.000 1.071 82 V HN 0.586 nan 8.190 nan 0.000 0.441 83 D N 0.760 121.182 120.400 0.036 0.000 2.198 83 D HA 0.728 5.367 4.640 -0.000 0.000 0.247 83 D C -0.773 175.496 176.300 -0.051 0.000 1.010 83 D CA -0.096 53.921 54.000 0.028 0.000 0.880 83 D CB 2.170 43.048 40.800 0.129 0.000 1.209 83 D HN 0.591 nan 8.370 nan 0.000 0.451 84 V N 2.019 121.892 119.914 -0.067 0.000 2.604 84 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 84 V C -1.204 174.912 176.094 0.036 0.000 1.043 84 V CA -0.813 61.425 62.300 -0.105 0.000 0.888 84 V CB 1.808 33.465 31.823 -0.278 0.000 0.995 84 V HN 0.487 nan 8.190 nan 0.000 0.429 85 Y N 2.177 122.425 120.300 -0.087 0.000 2.358 85 Y HA 0.747 5.297 4.550 -0.000 0.000 0.324 85 Y C -0.029 175.832 175.900 -0.065 0.000 1.123 85 Y CA 0.016 58.093 58.100 -0.038 0.000 1.067 85 Y CB 1.974 40.416 38.460 -0.030 0.000 1.230 85 Y HN 0.950 nan 8.280 nan 0.000 0.429 86 G N 1.685 110.451 108.800 -0.056 0.000 2.451 86 G HA2 0.383 4.343 3.960 -0.000 0.000 0.292 86 G HA3 0.383 4.343 3.960 -0.000 0.000 0.292 86 G C -1.794 173.068 174.900 -0.063 0.000 1.427 86 G CA -0.840 44.255 45.100 -0.009 0.000 0.792 86 G HN 0.557 nan 8.290 nan 0.000 0.498 87 S N -0.596 115.125 115.700 0.034 0.000 2.430 87 S HA 0.459 4.929 4.470 -0.000 0.000 0.289 87 S C 0.559 175.204 174.600 0.075 0.000 1.143 87 S CA -0.540 57.699 58.200 0.066 0.000 1.067 87 S CB -0.544 62.745 63.200 0.147 0.000 0.964 87 S HN 0.815 nan 8.310 nan 0.000 0.485 88 N N 3.255 121.906 118.700 -0.081 0.000 2.495 88 N HA 0.656 5.396 4.740 -0.000 0.000 0.280 88 N C -0.777 174.803 175.510 0.116 0.000 1.168 88 N CA -0.821 52.140 53.050 -0.148 0.000 0.978 88 N CB 0.671 38.856 38.487 -0.502 0.000 1.191 88 N HN 0.622 nan 8.380 nan 0.000 0.497 89 Y N -3.268 116.944 120.300 -0.146 0.000 2.615 89 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 89 Y C -0.893 174.852 175.900 -0.258 0.000 1.089 89 Y CA -1.149 56.941 58.100 -0.016 0.000 1.049 89 Y CB 0.986 39.498 38.460 0.087 0.000 1.296 89 Y HN 0.557 nan 8.280 nan 0.000 0.470 90 Y N 0.050 120.465 120.300 0.191 0.000 2.585 90 Y HA 0.334 4.883 4.550 -0.000 0.000 0.272 90 Y C 0.310 176.266 175.900 0.093 0.000 1.119 90 Y CA -0.369 57.762 58.100 0.051 0.000 1.255 90 Y CB 0.646 39.143 38.460 0.062 0.000 1.284 90 Y HN 0.344 nan 8.280 nan 0.000 0.499 91 V N 2.777 122.893 119.914 0.337 0.000 2.479 91 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 91 V C 0.065 176.244 176.094 0.142 0.000 1.031 91 V CA 0.037 62.447 62.300 0.184 0.000 1.038 91 V CB -0.445 31.456 31.823 0.130 0.000 0.981 91 V HN 0.639 nan 8.190 nan 0.000 0.478 92 N N 1.546 120.232 118.700 -0.024 0.000 2.758 92 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 92 N C -0.146 175.041 175.510 -0.539 0.000 1.076 92 N CA 0.589 53.464 53.050 -0.291 0.000 0.696 92 N CB -0.932 37.517 38.487 -0.064 0.000 0.979 92 N HN 0.782 nan 8.380 nan 0.000 0.550 93 c N 1.883 120.225 118.600 -0.431 0.000 2.251 93 c HA 0.591 5.161 4.570 -0.000 0.000 0.323 93 c C -0.508 173.418 174.090 -0.273 0.000 1.241 93 c CA -0.615 55.542 56.329 -0.286 0.000 1.601 93 c CB -0.911 41.481 42.510 -0.197 0.000 2.251 93 c HN 0.290 nan 8.230 nan 0.000 0.488 94 Y N 4.951 125.358 120.300 0.179 0.000 2.393 94 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 94 Y C 0.217 176.094 175.900 -0.038 0.000 0.988 94 Y CA -1.224 56.931 58.100 0.091 0.000 1.078 94 Y CB 0.743 39.245 38.460 0.070 0.000 1.203 94 Y HN 0.589 nan 8.280 nan 0.000 0.453 95 F N -0.285 119.449 119.950 -0.360 0.000 2.746 95 F HA 0.294 4.821 4.527 -0.000 0.000 0.313 95 F C 0.842 176.059 175.800 -0.972 0.000 1.095 95 F CA -0.079 57.594 58.000 -0.545 0.000 1.224 95 F CB 0.770 39.624 39.000 -0.243 0.000 1.060 95 F HN 0.429 nan 8.300 nan 0.000 0.584 96 S N -1.248 113.983 115.700 -0.781 0.000 2.618 96 S HA 0.363 4.833 4.470 -0.000 0.000 0.277 96 S C 0.813 175.215 174.600 -0.330 0.000 1.138 96 S CA 0.046 57.918 58.200 -0.548 0.000 0.844 96 S CB 1.199 64.307 63.200 -0.153 0.000 1.127 96 S HN 0.039 nan 8.310 nan 0.000 0.474 97 S N 1.459 117.194 115.700 0.057 0.000 2.561 97 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 97 S C 0.783 175.403 174.600 0.033 0.000 0.977 97 S CA 0.469 58.762 58.200 0.154 0.000 0.926 97 S CB -0.353 62.966 63.200 0.198 0.000 0.769 97 S HN 0.590 nan 8.310 nan 0.000 0.533 98 K N 1.429 121.829 120.400 0.000 0.000 2.417 98 K HA 0.290 4.610 4.320 -0.000 0.000 0.196 98 K C -0.842 175.751 176.600 -0.011 0.000 1.023 98 K CA 0.014 56.298 56.287 -0.004 0.000 1.122 98 K CB 0.018 32.518 32.500 0.001 0.000 0.850 98 K HN 0.330 nan 8.250 nan 0.000 0.521 99 D N 1.930 122.314 120.400 -0.027 0.000 2.277 99 D HA 0.025 4.664 4.640 -0.000 0.000 0.249 99 D C -0.125 176.159 176.300 -0.027 0.000 1.134 99 D CA -0.302 53.711 54.000 0.021 0.000 0.863 99 D CB 0.560 41.440 40.800 0.133 0.000 1.143 99 D HN 0.183 nan 8.370 nan 0.000 0.458 100 N N 0.728 119.455 118.700 0.046 0.000 2.424 100 N HA 0.103 4.843 4.740 -0.000 0.000 0.257 100 N C -0.305 175.285 175.510 0.133 0.000 1.250 100 N CA -0.546 52.528 53.050 0.041 0.000 0.946 100 N CB 0.710 39.228 38.487 0.052 0.000 1.175 100 N HN 0.026 nan 8.380 nan 0.000 0.477 101 V N 0.079 120.052 119.914 0.099 0.000 2.572 101 V HA 0.361 4.480 4.120 -0.000 0.000 0.291 101 V C 1.544 177.767 176.094 0.215 0.000 1.039 101 V CA 0.816 63.238 62.300 0.205 0.000 1.055 101 V CB -0.122 31.772 31.823 0.118 0.000 0.969 101 V HN 1.101 nan 8.190 nan 0.000 0.482 102 G N 3.259 112.219 108.800 0.266 0.000 2.159 102 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.227 102 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.227 102 G C 0.288 175.268 174.900 0.133 0.000 0.986 102 G CA -0.170 45.023 45.100 0.155 0.000 0.651 102 G HN 0.561 nan 8.290 nan 0.000 0.523 103 K N 0.746 121.259 120.400 0.189 0.000 2.491 103 K HA 0.270 4.590 4.320 -0.000 0.000 0.279 103 K C 1.552 178.188 176.600 0.062 0.000 1.026 103 K CA 0.564 56.930 56.287 0.131 0.000 1.070 103 K CB 1.097 33.719 32.500 0.204 0.000 0.887 103 K HN 0.153 nan 8.250 nan 0.000 0.481 104 V N 2.293 122.241 119.914 0.057 0.000 3.506 104 V HA -0.070 4.050 4.120 -0.000 0.000 0.263 104 V C 0.065 176.204 176.094 0.075 0.000 1.203 104 V CA 0.246 62.581 62.300 0.060 0.000 1.133 104 V CB -0.559 31.281 31.823 0.027 0.000 0.802 104 V HN 1.014 nan 8.190 nan 0.000 0.459 105 T N 1.208 115.789 114.554 0.044 0.000 0.546 105 T HA -0.179 4.171 4.350 -0.000 0.000 0.773 105 T C 0.958 175.676 174.700 0.029 0.000 0.992 105 T CA 0.553 62.666 62.100 0.022 0.000 4.074 105 T CB -0.600 68.277 68.868 0.015 0.000 2.301 105 T HN 0.753 nan 8.240 nan 0.000 0.397 106 S N 3.276 118.962 115.700 -0.024 0.000 2.326 106 S HA 0.284 4.754 4.470 -0.000 0.000 0.177 106 S C 1.988 176.593 174.600 0.008 0.000 1.249 106 S CA 0.457 58.642 58.200 -0.025 0.000 1.797 106 S CB -0.512 62.661 63.200 -0.045 0.000 0.744 106 S HN 1.480 nan 8.310 nan 0.000 0.375 107 G N 1.589 110.375 108.800 -0.023 0.000 3.562 107 G HA2 0.434 4.394 3.960 -0.000 0.000 0.279 107 G HA3 0.434 4.394 3.960 -0.000 0.000 0.279 107 G C -0.275 174.629 174.900 0.007 0.000 1.314 107 G CA -0.536 44.575 45.100 0.019 0.000 1.189 107 G HN 0.430 nan 8.290 nan 0.000 0.562 108 K N -0.372 119.994 120.400 -0.057 0.000 2.469 108 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 108 K C -1.215 175.296 176.600 -0.148 0.000 0.939 108 K CA -0.635 55.490 56.287 -0.270 0.000 0.812 108 K CB 2.541 34.456 32.500 -0.976 0.000 1.301 108 K HN 0.032 nan 8.250 nan 0.000 0.433 109 T N 0.454 114.891 114.554 -0.195 0.000 2.903 109 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 109 T C -1.263 173.213 174.700 -0.373 0.000 1.093 109 T CA -0.401 61.400 62.100 -0.498 0.000 1.002 109 T CB 0.845 69.143 68.868 -0.949 0.000 1.127 109 T HN 0.679 nan 8.240 nan 0.000 0.488 110 c N 4.206 122.387 118.600 -0.698 0.000 2.529 110 c HA 0.952 5.522 4.570 -0.000 0.000 0.329 110 c C -0.052 173.570 174.090 -0.782 0.000 1.194 110 c CA -0.677 55.188 56.329 -0.772 0.000 1.779 110 c CB 0.539 42.432 42.510 -1.027 0.000 2.322 110 c HN 1.036 nan 8.230 nan 0.000 0.500 111 M N 0.857 120.150 119.600 -0.512 0.000 3.008 111 M HA 0.661 5.141 4.480 -0.000 0.000 0.271 111 M C -2.253 173.838 176.300 -0.350 0.000 1.265 111 M CA -0.717 54.428 55.300 -0.258 0.000 0.817 111 M CB 1.675 34.166 32.600 -0.181 0.000 1.638 111 M HN 0.519 nan 8.290 nan 0.000 0.479 112 Y N 0.100 120.462 120.300 0.103 0.000 2.462 112 Y HA 0.692 5.242 4.550 -0.000 0.000 0.346 112 Y C 0.983 176.923 175.900 0.066 0.000 0.976 112 Y CA 0.469 58.629 58.100 0.099 0.000 1.044 112 Y CB 1.957 40.503 38.460 0.143 0.000 1.230 112 Y HN 1.126 nan 8.280 nan 0.000 0.455 113 G N 1.675 110.580 108.800 0.176 0.000 2.672 113 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.324 113 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.324 113 G C 1.063 175.946 174.900 -0.028 0.000 1.286 113 G CA 0.643 45.781 45.100 0.062 0.000 1.004 113 G HN 2.045 nan 8.290 nan 0.000 0.548 114 G N -1.375 107.397 108.800 -0.047 0.000 2.179 114 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.257 114 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.257 114 G C 0.256 175.085 174.900 -0.118 0.000 1.010 114 G CA 0.890 45.952 45.100 -0.063 0.000 0.736 114 G HN 1.456 nan 8.290 nan 0.000 0.513 115 I N 1.393 121.838 120.570 -0.209 0.000 2.354 115 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 115 I C 0.504 176.424 176.117 -0.328 0.000 0.989 115 I CA -0.240 60.862 61.300 -0.330 0.000 1.188 115 I CB 2.013 39.675 38.000 -0.564 0.000 1.342 115 I HN 0.256 nan 8.210 nan 0.000 0.457 116 T N 1.831 116.273 114.554 -0.186 0.000 2.909 116 T HA 0.471 4.821 4.350 -0.000 0.000 0.299 116 T C -0.589 174.115 174.700 0.007 0.000 1.073 116 T CA -1.214 60.840 62.100 -0.077 0.000 0.999 116 T CB 1.686 70.522 68.868 -0.055 0.000 1.098 116 T HN 0.370 nan 8.240 nan 0.000 0.477 117 K N 1.312 121.757 120.400 0.076 0.000 2.401 117 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 117 K C 0.917 177.543 176.600 0.043 0.000 1.018 117 K CA -0.375 55.974 56.287 0.104 0.000 0.981 117 K CB 0.479 33.036 32.500 0.094 0.000 0.933 117 K HN 0.801 nan 8.250 nan 0.000 0.477 118 H N 2.007 121.086 119.070 0.016 0.000 2.343 118 H HA -0.032 4.523 4.556 -0.000 0.000 0.303 118 H C 0.149 175.471 175.328 -0.010 0.000 1.068 118 H CA 1.020 57.080 56.048 0.021 0.000 1.359 118 H CB 0.315 30.127 29.762 0.084 0.000 1.402 118 H HN 0.583 nan 8.280 nan 0.000 0.515 119 E N 0.881 120.972 120.200 -0.182 0.000 2.415 119 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 119 E C 0.409 176.893 176.600 -0.193 0.000 1.016 119 E CA 0.718 56.994 56.400 -0.208 0.000 0.924 119 E CB -0.139 29.539 29.700 -0.037 0.000 0.961 119 E HN 0.855 nan 8.360 nan 0.000 0.459 120 G N 4.809 113.482 108.800 -0.212 0.000 2.160 120 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 120 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 120 G C 0.611 175.364 174.900 -0.246 0.000 1.008 120 G CA 0.592 45.586 45.100 -0.177 0.000 0.724 120 G HN 0.618 nan 8.290 nan 0.000 0.514 121 N N -0.126 118.341 118.700 -0.388 0.000 2.187 121 N HA 0.152 4.891 4.740 -0.000 0.000 0.212 121 N C 0.206 175.282 175.510 -0.724 0.000 1.152 121 N CA -0.088 52.657 53.050 -0.509 0.000 0.872 121 N CB 0.257 38.455 38.487 -0.483 0.000 1.025 121 N HN 0.558 nan 8.380 nan 0.000 0.514 122 H N -0.661 118.247 119.070 -0.269 0.000 2.621 122 H HA 0.242 4.798 4.556 -0.000 0.000 0.360 122 H C -0.404 174.758 175.328 -0.276 0.000 1.163 122 H CA -0.657 55.237 56.048 -0.256 0.000 1.194 122 H CB 0.675 30.384 29.762 -0.089 0.000 1.649 122 H HN -0.080 nan 8.280 nan 0.000 0.532 123 F N 1.345 121.370 119.950 0.125 0.000 2.538 123 F HA -0.062 4.465 4.527 -0.000 0.000 0.371 123 F C 1.535 177.366 175.800 0.052 0.000 1.087 123 F CA 0.069 58.105 58.000 0.062 0.000 1.250 123 F CB 0.272 39.300 39.000 0.046 0.000 1.110 123 F HN 0.554 nan 8.300 nan 0.000 0.570 124 D N 1.483 122.002 120.400 0.199 0.000 2.157 124 D HA -0.284 4.356 4.640 -0.000 0.000 0.191 124 D C 1.033 177.394 176.300 0.101 0.000 1.004 124 D CA 2.144 56.214 54.000 0.117 0.000 0.854 124 D CB -0.302 40.555 40.800 0.094 0.000 0.936 124 D HN 0.603 nan 8.370 nan 0.000 0.446 125 N N -1.002 117.763 118.700 0.109 0.000 2.322 125 N HA 0.256 4.996 4.740 -0.000 0.000 0.194 125 N C 0.529 176.082 175.510 0.072 0.000 1.126 125 N CA 0.361 53.454 53.050 0.071 0.000 0.845 125 N CB 1.095 39.612 38.487 0.049 0.000 0.976 125 N HN 0.208 nan 8.380 nan 0.000 0.475 126 G N 0.654 109.518 108.800 0.107 0.000 2.182 126 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 126 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 126 G C -0.475 174.476 174.900 0.085 0.000 1.042 126 G CA -0.217 44.938 45.100 0.092 0.000 0.775 126 G HN 0.383 nan 8.290 nan 0.000 0.501 127 N N -0.992 117.769 118.700 0.101 0.000 2.448 127 N HA 0.789 5.528 4.740 -0.000 0.000 0.274 127 N C 0.122 175.634 175.510 0.004 0.000 1.239 127 N CA -0.531 52.525 53.050 0.011 0.000 0.982 127 N CB 0.988 39.428 38.487 -0.079 0.000 1.199 127 N HN 0.218 nan 8.380 nan 0.000 0.576 128 L N 0.771 121.938 121.223 -0.094 0.000 2.346 128 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 128 L C -0.484 176.227 176.870 -0.264 0.000 1.006 128 L CA -0.930 53.856 54.840 -0.089 0.000 0.817 128 L CB 1.857 43.902 42.059 -0.024 0.000 1.272 128 L HN 0.446 nan 8.230 nan 0.000 0.421 129 Q N 3.085 122.705 119.800 -0.301 0.000 2.256 129 Q HA 0.246 4.586 4.340 -0.000 0.000 0.254 129 Q C -0.840 175.079 176.000 -0.136 0.000 0.916 129 Q CA 0.073 55.678 55.803 -0.330 0.000 0.932 129 Q CB 0.949 29.515 28.738 -0.287 0.000 1.207 129 Q HN 0.433 nan 8.270 nan 0.000 0.426 130 N N 3.136 121.756 118.700 -0.135 0.000 2.419 130 N HA 0.259 4.999 4.740 -0.000 0.000 0.264 130 N C -1.277 174.175 175.510 -0.096 0.000 1.031 130 N CA -0.263 52.727 53.050 -0.099 0.000 0.951 130 N CB 1.327 39.756 38.487 -0.097 0.000 1.101 130 N HN 0.327 nan 8.380 nan 0.000 0.488 131 V N 3.699 123.553 119.914 -0.100 0.000 2.370 131 V HA 0.216 4.336 4.120 -0.000 0.000 0.283 131 V C 0.123 176.098 176.094 -0.199 0.000 1.023 131 V CA -0.821 61.410 62.300 -0.115 0.000 0.857 131 V CB 1.433 33.208 31.823 -0.079 0.000 0.985 131 V HN 0.470 nan 8.190 nan 0.000 0.443 132 L N 7.075 128.173 121.223 -0.208 0.000 2.319 132 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 132 L C -0.363 176.277 176.870 -0.384 0.000 1.099 132 L CA 0.434 55.100 54.840 -0.290 0.000 0.828 132 L CB 0.527 42.460 42.059 -0.210 0.000 1.150 132 L HN 0.407 nan 8.230 nan 0.000 0.442 133 I N 5.953 126.153 120.570 -0.616 0.000 2.362 133 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 133 I C 0.115 175.888 176.117 -0.574 0.000 0.994 133 I CA -0.399 60.485 61.300 -0.694 0.000 1.158 133 I CB 1.151 38.429 38.000 -1.204 0.000 1.315 133 I HN 0.589 nan 8.210 nan 0.000 0.451 134 R N 4.769 125.036 120.500 -0.389 0.000 2.229 134 R HA 0.574 4.914 4.340 -0.000 0.000 0.332 134 R C -0.832 175.225 176.300 -0.405 0.000 0.989 134 R CA -0.654 55.226 56.100 -0.367 0.000 0.842 134 R CB 2.022 32.160 30.300 -0.271 0.000 1.119 134 R HN 0.343 nan 8.270 nan 0.000 0.456 135 V N 4.889 124.554 119.914 -0.416 0.000 2.407 135 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 135 V C -0.747 175.027 176.094 -0.532 0.000 1.037 135 V CA -0.599 61.493 62.300 -0.346 0.000 0.900 135 V CB 0.800 32.547 31.823 -0.126 0.000 0.983 135 V HN 0.584 nan 8.190 nan 0.000 0.459 136 Y N 2.537 122.655 120.300 -0.302 0.000 2.328 136 Y HA 0.465 5.015 4.550 -0.000 0.000 0.333 136 Y C 0.496 176.308 175.900 -0.148 0.000 0.958 136 Y CA -0.629 57.338 58.100 -0.221 0.000 1.167 136 Y CB 1.490 39.781 38.460 -0.282 0.000 1.151 136 Y HN 0.596 nan 8.280 nan 0.000 0.470 137 E N 3.962 124.185 120.200 0.039 0.000 2.102 137 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 137 E C -0.645 176.014 176.600 0.099 0.000 0.894 137 E CA -0.536 55.904 56.400 0.068 0.000 0.746 137 E CB 0.585 30.339 29.700 0.090 0.000 1.129 137 E HN 0.609 nan 8.360 nan 0.000 0.416 138 N N 3.577 122.341 118.700 0.107 0.000 2.780 138 N HA -0.198 4.542 4.740 -0.000 0.000 0.247 138 N C -0.780 174.787 175.510 0.095 0.000 1.076 138 N CA 0.974 54.081 53.050 0.094 0.000 0.688 138 N CB -0.890 37.645 38.487 0.081 0.000 0.957 138 N HN 0.758 nan 8.380 nan 0.000 0.551 139 K N -2.446 118.029 120.400 0.125 0.000 3.160 139 K HA -0.249 4.071 4.320 -0.000 0.000 0.280 139 K C -0.235 176.479 176.600 0.189 0.000 1.154 139 K CA 0.842 57.209 56.287 0.133 0.000 0.822 139 K CB -0.466 32.068 32.500 0.057 0.000 1.239 139 K HN 0.300 nan 8.250 nan 0.000 0.489 140 R N 1.352 121.977 120.500 0.208 0.000 2.502 140 R HA 0.180 4.519 4.340 -0.000 0.000 0.300 140 R C -0.925 175.405 176.300 0.050 0.000 0.984 140 R CA -0.832 55.353 56.100 0.142 0.000 0.882 140 R CB 1.261 31.602 30.300 0.069 0.000 1.180 140 R HN 0.067 nan 8.270 nan 0.000 0.444 141 N N 1.879 120.539 118.700 -0.066 0.000 2.410 141 N HA -0.053 4.687 4.740 -0.000 0.000 0.281 141 N C 1.058 176.430 175.510 -0.230 0.000 1.241 141 N CA 0.410 53.199 53.050 -0.435 0.000 0.998 141 N CB 0.756 38.950 38.487 -0.490 0.000 1.376 141 N HN 0.565 nan 8.380 nan 0.000 0.490 142 T N 1.062 115.503 114.554 -0.189 0.000 2.770 142 T HA 0.037 4.387 4.350 -0.000 0.000 0.258 142 T C 1.122 175.772 174.700 -0.082 0.000 1.039 142 T CA 0.854 62.898 62.100 -0.093 0.000 1.143 142 T CB -0.332 68.511 68.868 -0.040 0.000 0.866 142 T HN 0.477 nan 8.240 nan 0.000 0.428 143 I N -2.043 118.470 120.570 -0.096 0.000 3.095 143 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 143 I C -1.657 174.420 176.117 -0.067 0.000 1.196 143 I CA -1.376 59.903 61.300 -0.035 0.000 0.985 143 I CB 2.641 40.681 38.000 0.068 0.000 1.250 143 I HN -0.088 nan 8.210 nan 0.000 0.446 144 S N 2.481 118.164 115.700 -0.028 0.000 2.575 144 S HA 0.810 5.279 4.470 -0.000 0.000 0.278 144 S C -0.970 173.611 174.600 -0.032 0.000 1.139 144 S CA -0.568 57.566 58.200 -0.111 0.000 0.954 144 S CB 1.588 64.687 63.200 -0.169 0.000 1.054 144 S HN 0.685 nan 8.310 nan 0.000 0.483 145 F N -0.034 119.744 119.950 -0.288 0.000 2.664 145 F HA 0.851 5.378 4.527 -0.000 0.000 0.317 145 F C -0.892 174.711 175.800 -0.329 0.000 1.108 145 F CA -1.180 56.597 58.000 -0.370 0.000 0.957 145 F CB 0.979 39.519 39.000 -0.768 0.000 1.365 145 F HN 0.390 nan 8.300 nan 0.000 0.475 146 E N 1.333 121.421 120.200 -0.187 0.000 2.222 146 E HA 0.604 4.954 4.350 -0.000 0.000 0.267 146 E C -1.121 175.434 176.600 -0.075 0.000 0.884 146 E CA -1.317 54.959 56.400 -0.207 0.000 0.764 146 E CB 2.880 32.506 29.700 -0.123 0.000 1.169 146 E HN 0.697 nan 8.360 nan 0.000 0.413 147 V N -0.444 119.406 119.914 -0.106 0.000 2.994 147 V HA 0.548 4.667 4.120 -0.000 0.000 0.318 147 V C -0.536 175.536 176.094 -0.036 0.000 1.085 147 V CA -0.788 61.502 62.300 -0.017 0.000 0.998 147 V CB 1.685 33.509 31.823 0.002 0.000 1.063 147 V HN 0.646 nan 8.190 nan 0.000 0.447 148 Q N 0.357 120.147 119.800 -0.016 0.000 2.399 148 Q HA 0.762 5.102 4.340 -0.000 0.000 0.276 148 Q C -0.929 175.061 176.000 -0.017 0.000 1.098 148 Q CA -0.609 55.182 55.803 -0.019 0.000 0.827 148 Q CB 2.338 31.072 28.738 -0.008 0.000 1.386 148 Q HN 0.971 nan 8.270 nan 0.000 0.443 149 T N -0.206 114.359 114.554 0.018 0.000 2.942 149 T HA 0.128 4.477 4.350 -0.000 0.000 0.327 149 T C -1.046 173.763 174.700 0.183 0.000 1.360 149 T CA -0.597 61.536 62.100 0.056 0.000 1.055 149 T CB 1.005 69.893 68.868 0.033 0.000 1.261 149 T HN 0.756 nan 8.240 nan 0.000 0.485 150 D N 2.210 122.736 120.400 0.210 0.000 2.349 150 D HA 0.135 4.775 4.640 -0.000 0.000 0.214 150 D C 0.058 176.605 176.300 0.411 0.000 1.063 150 D CA -0.079 54.130 54.000 0.347 0.000 0.847 150 D CB 0.339 41.272 40.800 0.222 0.000 0.933 150 D HN 0.397 nan 8.370 nan 0.000 0.513 151 K N 0.565 121.099 120.400 0.223 0.000 2.182 151 K HA 0.334 4.653 4.320 -0.000 0.000 0.262 151 K C 0.723 177.238 176.600 -0.141 0.000 0.957 151 K CA -0.688 55.574 56.287 -0.040 0.000 0.842 151 K CB 2.511 34.985 32.500 -0.044 0.000 1.099 151 K HN -0.251 nan 8.250 nan 0.000 0.438 152 K N 0.402 120.549 120.400 -0.422 0.000 2.044 152 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 152 K C 0.715 177.242 176.600 -0.122 0.000 1.049 152 K CA 0.839 56.904 56.287 -0.370 0.000 0.945 152 K CB 0.211 32.436 32.500 -0.458 0.000 0.724 152 K HN 0.329 nan 8.250 nan 0.000 0.440 153 S N 1.193 116.815 115.700 -0.129 0.000 2.520 153 S HA 0.306 4.776 4.470 -0.000 0.000 0.324 153 S C -1.090 173.478 174.600 -0.052 0.000 1.069 153 S CA -0.697 57.467 58.200 -0.060 0.000 1.121 153 S CB 0.978 64.143 63.200 -0.058 0.000 0.971 153 S HN 0.034 nan 8.310 nan 0.000 0.463 154 V N 5.426 125.330 119.914 -0.017 0.000 2.769 154 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 154 V C 0.407 176.494 176.094 -0.012 0.000 1.058 154 V CA -0.458 61.829 62.300 -0.021 0.000 0.952 154 V CB 2.040 33.858 31.823 -0.009 0.000 1.019 154 V HN 0.991 nan 8.190 nan 0.000 0.445 155 T N 3.445 117.979 114.554 -0.033 0.000 2.898 155 T HA 0.421 4.770 4.350 -0.000 0.000 0.301 155 T C 1.210 175.901 174.700 -0.014 0.000 1.049 155 T CA 0.166 62.247 62.100 -0.031 0.000 1.095 155 T CB 1.343 70.180 68.868 -0.052 0.000 0.976 155 T HN 1.247 nan 8.240 nan 0.000 0.539 156 A N 0.901 123.709 122.820 -0.020 0.000 2.070 156 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 156 A C 2.398 180.033 177.584 0.086 0.000 1.159 156 A CA 1.615 53.612 52.037 -0.068 0.000 0.656 156 A CB -0.949 17.913 19.000 -0.231 0.000 0.800 156 A HN 0.997 nan 8.150 nan 0.000 0.453 157 Q N -0.240 119.526 119.800 -0.057 0.000 2.020 157 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 157 Q C 2.099 178.054 176.000 -0.075 0.000 0.982 157 Q CA 1.938 57.545 55.803 -0.327 0.000 0.838 157 Q CB -0.241 28.132 28.738 -0.609 0.000 0.899 157 Q HN 0.791 nan 8.270 nan 0.000 0.423 158 E N -0.028 120.131 120.200 -0.067 0.000 2.097 158 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 158 E C 2.050 178.583 176.600 -0.112 0.000 1.000 158 E CA 1.375 57.639 56.400 -0.226 0.000 0.804 158 E CB -0.145 29.235 29.700 -0.534 0.000 0.740 158 E HN 0.443 nan 8.360 nan 0.000 0.454 159 L N 0.564 121.806 121.223 0.032 0.000 2.093 159 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 159 L C 2.487 179.488 176.870 0.218 0.000 1.085 159 L CA 1.202 56.118 54.840 0.126 0.000 0.755 159 L CB -0.443 41.757 42.059 0.234 0.000 0.904 159 L HN 0.222 nan 8.230 nan 0.000 0.435 160 D N 0.699 121.312 120.400 0.356 0.000 2.117 160 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 160 D C 2.200 178.690 176.300 0.317 0.000 0.982 160 D CA 1.268 55.511 54.000 0.405 0.000 0.828 160 D CB 0.045 41.217 40.800 0.619 0.000 0.967 160 D HN 0.226 nan 8.370 nan 0.000 0.464 161 I N 0.231 121.017 120.570 0.360 0.000 2.142 161 I HA -0.257 3.912 4.170 -0.000 0.000 0.240 161 I C 2.415 178.752 176.117 0.366 0.000 1.078 161 I CA 1.171 62.764 61.300 0.488 0.000 1.343 161 I CB -0.157 38.139 38.000 0.492 0.000 1.046 161 I HN -0.023 nan 8.210 nan 0.000 0.405 162 K N 0.650 121.196 120.400 0.243 0.000 2.147 162 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 162 K C 2.183 178.940 176.600 0.262 0.000 1.049 162 K CA 1.337 57.745 56.287 0.202 0.000 0.936 162 K CB -0.188 32.366 32.500 0.091 0.000 0.722 162 K HN 0.332 nan 8.250 nan 0.000 0.446 163 A N 1.484 124.458 122.820 0.256 0.000 1.897 163 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 163 A C 2.009 179.771 177.584 0.296 0.000 1.181 163 A CA 1.002 53.240 52.037 0.335 0.000 0.620 163 A CB -0.234 18.880 19.000 0.189 0.000 0.821 163 A HN 0.160 nan 8.150 nan 0.000 0.443 164 R N -0.575 120.043 120.500 0.196 0.000 2.092 164 R HA -0.125 4.214 4.340 -0.000 0.000 0.231 164 R C 2.144 178.558 176.300 0.190 0.000 1.119 164 R CA 1.375 57.543 56.100 0.113 0.000 0.970 164 R CB -0.435 29.831 30.300 -0.057 0.000 0.864 164 R HN 0.640 nan 8.270 nan 0.000 0.440 165 N N 0.880 119.744 118.700 0.274 0.000 2.069 165 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 165 N C 1.489 177.096 175.510 0.162 0.000 1.031 165 N CA 1.376 54.581 53.050 0.259 0.000 0.852 165 N CB -0.244 38.413 38.487 0.283 0.000 1.018 165 N HN 0.139 nan 8.380 nan 0.000 0.423 166 F N 0.682 120.620 119.950 -0.019 0.000 2.146 166 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 166 F C 1.836 177.488 175.800 -0.246 0.000 1.096 166 F CA 1.100 58.981 58.000 -0.198 0.000 1.275 166 F CB -0.282 38.442 39.000 -0.459 0.000 1.008 166 F HN 0.063 nan 8.300 nan 0.000 0.480 167 L N -0.127 121.120 121.223 0.040 0.000 2.201 167 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 167 L C 2.403 179.213 176.870 -0.100 0.000 1.105 167 L CA 0.990 55.804 54.840 -0.044 0.000 0.775 167 L CB -0.584 41.472 42.059 -0.004 0.000 0.913 167 L HN 0.211 nan 8.230 nan 0.000 0.440 168 I N -0.206 120.333 120.570 -0.051 0.000 2.252 168 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 168 I C 2.171 178.260 176.117 -0.048 0.000 1.102 168 I CA 1.019 62.315 61.300 -0.006 0.000 1.385 168 I CB -0.279 37.792 38.000 0.119 0.000 1.064 168 I HN 0.359 nan 8.210 nan 0.000 0.414 169 N N 0.587 119.211 118.700 -0.127 0.000 2.109 169 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 169 N C 1.881 177.239 175.510 -0.253 0.000 1.034 169 N CA 1.019 53.962 53.050 -0.178 0.000 0.846 169 N CB -0.224 38.128 38.487 -0.225 0.000 1.010 169 N HN 0.177 nan 8.380 nan 0.000 0.425 170 K N 1.079 121.217 120.400 -0.437 0.000 2.116 170 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 170 K C 0.803 177.293 176.600 -0.184 0.000 1.052 170 K CA 0.973 57.016 56.287 -0.407 0.000 0.952 170 K CB 0.306 32.365 32.500 -0.735 0.000 0.729 170 K HN 0.020 nan 8.250 nan 0.000 0.446 171 K N 0.602 120.933 120.400 -0.115 0.000 2.447 171 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 171 K C -0.305 176.327 176.600 0.052 0.000 1.059 171 K CA -0.168 56.126 56.287 0.011 0.000 1.065 171 K CB 0.530 33.086 32.500 0.092 0.000 0.885 171 K HN 0.086 nan 8.250 nan 0.000 0.545 172 N N 1.861 120.561 118.700 -0.001 0.000 2.725 172 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 172 N C 0.924 176.467 175.510 0.055 0.000 1.031 172 N CA 0.436 53.498 53.050 0.021 0.000 0.720 172 N CB -1.298 37.194 38.487 0.009 0.000 0.930 172 N HN 0.186 nan 8.380 nan 0.000 0.543 173 L N -0.324 120.906 121.223 0.011 0.000 1.997 173 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 173 L C 0.175 176.933 176.870 -0.186 0.000 1.074 173 L CA 1.993 56.764 54.840 -0.114 0.000 0.763 173 L CB -0.157 41.635 42.059 -0.445 0.000 0.890 173 L HN 0.290 nan 8.230 nan 0.000 0.434 174 Y N -0.409 119.961 120.300 0.117 0.000 2.409 174 Y HA 0.636 5.185 4.550 -0.000 0.000 0.343 174 Y C 0.223 176.172 175.900 0.083 0.000 0.973 174 Y CA -1.377 56.774 58.100 0.085 0.000 1.064 174 Y CB 1.283 39.787 38.460 0.073 0.000 1.207 174 Y HN 0.137 nan 8.280 nan 0.000 0.452 175 E N 0.920 121.260 120.200 0.234 0.000 2.428 175 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 175 E C -0.062 176.644 176.600 0.177 0.000 0.930 175 E CA -0.823 55.688 56.400 0.185 0.000 0.823 175 E CB 1.613 31.397 29.700 0.139 0.000 1.403 175 E HN 0.518 nan 8.360 nan 0.000 0.415 176 F N 1.407 121.402 119.950 0.076 0.000 2.084 176 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 176 F C 1.515 177.345 175.800 0.050 0.000 1.111 176 F CA 2.015 60.050 58.000 0.059 0.000 1.224 176 F CB -0.005 39.020 39.000 0.041 0.000 0.991 176 F HN 0.396 nan 8.300 nan 0.000 0.471 177 N N -0.945 117.834 118.700 0.132 0.000 2.220 177 N HA 0.019 4.759 4.740 -0.000 0.000 0.182 177 N C 0.437 175.944 175.510 -0.006 0.000 1.023 177 N CA 0.988 54.055 53.050 0.030 0.000 0.856 177 N CB 0.037 38.603 38.487 0.131 0.000 0.997 177 N HN 0.343 nan 8.380 nan 0.000 0.429 178 S N -1.849 113.882 115.700 0.053 0.000 3.341 178 S HA 0.583 5.053 4.470 -0.000 0.000 0.326 178 S C -0.913 173.754 174.600 0.111 0.000 1.178 178 S CA -0.861 57.384 58.200 0.075 0.000 1.002 178 S CB 1.822 65.054 63.200 0.054 0.000 1.385 178 S HN -0.062 nan 8.310 nan 0.000 0.710 179 S N 0.419 116.183 115.700 0.107 0.000 2.546 179 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 179 S C -2.623 171.982 174.600 0.009 0.000 1.140 179 S CA -1.308 56.959 58.200 0.112 0.000 0.920 179 S CB 1.429 64.754 63.200 0.208 0.000 1.083 179 S HN 0.422 nan 8.310 nan 0.000 0.476 180 P HA 0.068 nan 4.420 nan 0.000 0.226 180 P C -0.801 176.214 177.300 -0.476 0.000 1.153 180 P CA 0.979 63.870 63.100 -0.349 0.000 0.777 180 P CB -0.055 31.314 31.700 -0.551 0.000 0.794 181 Y N -1.096 119.220 120.300 0.027 0.000 2.361 181 Y HA 0.264 4.814 4.550 -0.000 0.000 0.332 181 Y C 1.763 177.700 175.900 0.063 0.000 1.101 181 Y CA -0.685 57.436 58.100 0.034 0.000 1.137 181 Y CB 0.991 39.460 38.460 0.016 0.000 1.207 181 Y HN -0.257 nan 8.280 nan 0.000 0.463 182 E N 1.057 121.385 120.200 0.214 0.000 2.042 182 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 182 E C 0.208 176.920 176.600 0.186 0.000 0.974 182 E CA 1.173 57.672 56.400 0.165 0.000 0.806 182 E CB 0.178 29.952 29.700 0.123 0.000 0.769 182 E HN 0.717 nan 8.360 nan 0.000 0.451 183 T N -2.885 111.782 114.554 0.187 0.000 2.907 183 T HA 0.819 5.169 4.350 -0.000 0.000 0.290 183 T C 0.015 174.812 174.700 0.162 0.000 1.066 183 T CA -0.555 61.652 62.100 0.179 0.000 1.012 183 T CB 1.906 70.862 68.868 0.148 0.000 1.184 183 T HN 0.220 nan 8.240 nan 0.000 0.522 184 G N 0.597 109.507 108.800 0.182 0.000 2.691 184 G HA2 0.560 4.519 3.960 -0.000 0.000 0.298 184 G HA3 0.560 4.519 3.960 -0.000 0.000 0.298 184 G C -1.867 173.190 174.900 0.262 0.000 1.471 184 G CA -0.920 44.253 45.100 0.122 0.000 0.912 184 G HN 1.318 nan 8.290 nan 0.000 0.553 185 Y N 0.205 120.553 120.300 0.081 0.000 2.513 185 Y HA 0.779 5.329 4.550 -0.000 0.000 0.340 185 Y C -1.250 174.744 175.900 0.157 0.000 1.055 185 Y CA -1.782 56.414 58.100 0.160 0.000 1.020 185 Y CB 1.658 40.158 38.460 0.068 0.000 1.301 185 Y HN 0.650 nan 8.280 nan 0.000 0.453 186 I N 4.659 125.428 120.570 0.333 0.000 2.312 186 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 186 I C -0.918 175.288 176.117 0.149 0.000 1.008 186 I CA -0.681 60.689 61.300 0.118 0.000 1.226 186 I CB 0.693 38.771 38.000 0.129 0.000 1.371 186 I HN 0.820 nan 8.210 nan 0.000 0.468 187 K N 7.371 127.758 120.400 -0.021 0.000 2.235 187 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 187 K C -1.686 174.695 176.600 -0.364 0.000 0.980 187 K CA -0.516 55.772 56.287 0.002 0.000 0.849 187 K CB 0.961 33.575 32.500 0.189 0.000 1.098 187 K HN 0.420 nan 8.250 nan 0.000 0.445 188 F N 4.804 124.485 119.950 -0.448 0.000 2.420 188 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 188 F C 0.067 175.620 175.800 -0.413 0.000 1.113 188 F CA -0.749 56.918 58.000 -0.555 0.000 1.059 188 F CB 1.170 39.522 39.000 -1.081 0.000 1.128 188 F HN 0.263 nan 8.300 nan 0.000 0.475 189 I N 3.058 123.592 120.570 -0.059 0.000 2.448 189 I HA 0.246 4.416 4.170 -0.000 0.000 0.281 189 I C -0.444 175.696 176.117 0.038 0.000 1.027 189 I CA -0.497 60.798 61.300 -0.008 0.000 1.111 189 I CB 1.121 39.112 38.000 -0.014 0.000 1.236 189 I HN 0.578 nan 8.210 nan 0.000 0.452 190 E N 3.101 123.349 120.200 0.080 0.000 2.349 190 E HA 0.121 4.471 4.350 -0.000 0.000 0.265 190 E C 0.856 177.493 176.600 0.061 0.000 1.064 190 E CA -0.180 56.276 56.400 0.093 0.000 0.886 190 E CB 1.075 30.856 29.700 0.134 0.000 1.036 190 E HN 0.676 nan 8.360 nan 0.000 0.413 191 S N 1.344 117.076 115.700 0.053 0.000 2.547 191 S HA -0.144 4.325 4.470 -0.000 0.000 0.235 191 S C 1.057 175.678 174.600 0.035 0.000 0.980 191 S CA 0.813 59.035 58.200 0.037 0.000 0.941 191 S CB -0.283 62.936 63.200 0.032 0.000 0.763 191 S HN 0.587 nan 8.310 nan 0.000 0.532 192 N N 0.837 119.564 118.700 0.044 0.000 2.270 192 N HA 0.259 4.998 4.740 -0.000 0.000 0.198 192 N C 1.193 176.727 175.510 0.040 0.000 1.117 192 N CA 0.523 53.595 53.050 0.038 0.000 0.845 192 N CB -0.273 38.236 38.487 0.038 0.000 0.980 192 N HN 0.520 nan 8.380 nan 0.000 0.486 193 G N -0.062 108.764 108.800 0.044 0.000 2.217 193 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 193 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 193 G C -0.099 174.837 174.900 0.060 0.000 0.990 193 G CA 0.103 45.229 45.100 0.043 0.000 0.627 193 G HN 0.686 nan 8.290 nan 0.000 0.522 194 N N 1.382 120.131 118.700 0.082 0.000 2.497 194 N HA 0.538 5.278 4.740 -0.000 0.000 0.271 194 N C 0.290 175.899 175.510 0.165 0.000 1.142 194 N CA 0.953 54.076 53.050 0.121 0.000 0.965 194 N CB 0.775 39.341 38.487 0.132 0.000 1.077 194 N HN 0.570 nan 8.380 nan 0.000 0.462 195 T N 0.341 115.001 114.554 0.176 0.000 2.893 195 T HA 0.765 5.115 4.350 -0.000 0.000 0.291 195 T C -0.725 174.131 174.700 0.260 0.000 1.028 195 T CA -0.812 61.375 62.100 0.145 0.000 0.995 195 T CB 0.748 69.669 68.868 0.089 0.000 1.051 195 T HN 0.415 nan 8.240 nan 0.000 0.470 196 F N -0.863 119.141 119.950 0.089 0.000 2.719 196 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 196 F C -1.852 173.991 175.800 0.072 0.000 1.138 196 F CA -1.620 56.361 58.000 -0.032 0.000 0.943 196 F CB 1.082 39.966 39.000 -0.194 0.000 1.304 196 F HN 0.938 nan 8.300 nan 0.000 0.445 197 W N 0.563 121.870 121.300 0.013 0.000 3.029 197 W HA 0.777 5.437 4.660 -0.000 0.000 0.339 197 W C -2.672 173.819 176.519 -0.047 0.000 1.198 197 W CA -1.403 55.929 57.345 -0.022 0.000 1.148 197 W CB 0.995 30.508 29.460 0.088 0.000 1.451 197 W HN 0.637 nan 8.180 nan 0.000 0.564 198 Y N 0.920 121.594 120.300 0.623 0.000 2.462 198 Y HA 0.222 4.772 4.550 -0.000 0.000 0.346 198 Y C -0.005 176.246 175.900 0.586 0.000 0.976 198 Y CA -1.474 56.869 58.100 0.405 0.000 1.044 198 Y CB 1.333 40.004 38.460 0.351 0.000 1.230 198 Y HN 0.262 nan 8.280 nan 0.000 0.455 199 D N 2.630 123.409 120.400 0.632 0.000 2.317 199 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 199 D C 0.441 177.061 176.300 0.533 0.000 1.174 199 D CA 0.079 54.399 54.000 0.533 0.000 0.866 199 D CB 1.075 42.058 40.800 0.306 0.000 1.127 199 D HN 0.644 nan 8.370 nan 0.000 0.467 200 M N 2.394 122.274 119.600 0.468 0.000 2.558 200 M HA 0.048 4.528 4.480 -0.000 0.000 0.255 200 M C 0.401 176.953 176.300 0.419 0.000 1.113 200 M CA 0.493 56.059 55.300 0.444 0.000 1.097 200 M CB 0.220 32.999 32.600 0.298 0.000 1.426 200 M HN 0.219 nan 8.290 nan 0.000 0.488 201 M N 1.496 121.323 119.600 0.379 0.000 2.478 201 M HA 0.422 4.902 4.480 -0.000 0.000 0.327 201 M C -2.331 174.095 176.300 0.210 0.000 1.187 201 M CA -2.634 52.820 55.300 0.257 0.000 1.022 201 M CB 0.589 33.351 32.600 0.269 0.000 1.629 201 M HN -0.227 nan 8.290 nan 0.000 0.461 202 P HA 0.250 nan 4.420 nan 0.000 0.274 202 P C -0.823 176.250 177.300 -0.379 0.000 1.231 202 P CA -0.366 62.518 63.100 -0.359 0.000 0.790 202 P CB 0.446 31.429 31.700 -1.196 0.000 0.951 203 A N 4.450 127.027 122.820 -0.405 0.000 2.466 203 A HA 0.337 4.657 4.320 -0.000 0.000 0.238 203 A C -1.793 175.709 177.584 -0.135 0.000 1.074 203 A CA -1.032 50.658 52.037 -0.578 0.000 0.774 203 A CB -1.432 17.403 19.000 -0.275 0.000 1.015 203 A HN 0.475 nan 8.150 nan 0.000 0.498 204 P HA 0.426 nan 4.420 nan 0.000 0.269 204 P C 0.354 177.745 177.300 0.152 0.000 1.209 204 P CA 1.143 64.308 63.100 0.109 0.000 0.776 204 P CB 0.797 32.544 31.700 0.079 0.000 0.876 205 G N 2.043 110.947 108.800 0.173 0.000 2.347 205 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.341 205 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.341 205 G C -0.131 174.805 174.900 0.059 0.000 1.287 205 G CA 0.021 45.191 45.100 0.116 0.000 0.984 205 G HN 0.521 nan 8.290 nan 0.000 0.526 206 D N -0.727 119.676 120.400 0.004 0.000 2.360 206 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 206 D C 0.645 176.936 176.300 -0.014 0.000 1.047 206 D CA 0.526 54.466 54.000 -0.101 0.000 0.854 206 D CB 0.484 41.239 40.800 -0.075 0.000 0.936 206 D HN 0.555 nan 8.370 nan 0.000 0.514 207 K N 0.070 120.552 120.400 0.137 0.000 2.259 207 K HA 0.547 4.867 4.320 -0.000 0.000 0.249 207 K C -1.414 175.419 176.600 0.388 0.000 0.942 207 K CA -1.000 55.408 56.287 0.201 0.000 0.816 207 K CB 1.620 34.186 32.500 0.110 0.000 1.155 207 K HN -0.112 nan 8.250 nan 0.000 0.428 208 F N 2.038 122.092 119.950 0.173 0.000 2.460 208 F HA 0.342 4.869 4.527 -0.000 0.000 0.341 208 F C -1.130 174.682 175.800 0.021 0.000 1.130 208 F CA -1.245 56.806 58.000 0.085 0.000 0.962 208 F CB 1.561 40.594 39.000 0.054 0.000 1.171 208 F HN 0.712 nan 8.300 nan 0.000 0.436 209 D N 5.376 125.451 120.400 -0.541 0.000 2.412 209 D HA 0.170 4.810 4.640 -0.000 0.000 0.224 209 D C 0.701 176.532 176.300 -0.781 0.000 1.093 209 D CA 0.095 53.815 54.000 -0.467 0.000 0.850 209 D CB 1.326 41.978 40.800 -0.247 0.000 1.046 209 D HN 0.755 nan 8.370 nan 0.000 0.507 210 Q N 1.235 120.640 119.800 -0.659 0.000 2.084 210 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 210 Q C 1.946 177.684 176.000 -0.438 0.000 0.978 210 Q CA 1.591 57.094 55.803 -0.500 0.000 0.844 210 Q CB 0.045 28.696 28.738 -0.144 0.000 0.898 210 Q HN 0.538 nan 8.270 nan 0.000 0.426 211 S N 0.465 115.788 115.700 -0.627 0.000 2.423 211 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 211 S C 1.854 176.305 174.600 -0.249 0.000 1.014 211 S CA 1.056 58.852 58.200 -0.673 0.000 0.965 211 S CB -0.041 62.724 63.200 -0.726 0.000 0.785 211 S HN 0.212 nan 8.310 nan 0.000 0.495 212 K N -0.358 119.889 120.400 -0.255 0.000 2.116 212 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 212 K C 2.081 178.539 176.600 -0.237 0.000 1.052 212 K CA 0.978 57.142 56.287 -0.204 0.000 0.952 212 K CB -0.341 32.067 32.500 -0.153 0.000 0.729 212 K HN 0.481 nan 8.250 nan 0.000 0.446 213 Y N 1.196 121.298 120.300 -0.330 0.000 2.200 213 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 213 Y C 1.384 177.130 175.900 -0.256 0.000 1.137 213 Y CA 1.333 59.292 58.100 -0.236 0.000 1.163 213 Y CB 0.033 38.375 38.460 -0.198 0.000 0.988 213 Y HN -0.023 nan 8.280 nan 0.000 0.518 214 L N 0.158 121.210 121.223 -0.285 0.000 2.622 214 L HA -0.121 4.218 4.340 -0.000 0.000 0.233 214 L C 1.949 178.398 176.870 -0.702 0.000 1.156 214 L CA 0.369 55.029 54.840 -0.299 0.000 0.866 214 L CB -0.438 41.770 42.059 0.248 0.000 0.980 214 L HN 0.355 nan 8.230 nan 0.000 0.448 215 M N 0.020 119.087 119.600 -0.889 0.000 2.549 215 M HA -0.122 4.357 4.480 -0.000 0.000 0.260 215 M C 2.124 178.033 176.300 -0.652 0.000 1.076 215 M CA 1.304 56.017 55.300 -0.978 0.000 1.090 215 M CB -0.271 31.939 32.600 -0.650 0.000 1.418 215 M HN 0.387 nan 8.290 nan 0.000 0.486 216 I N -3.033 117.086 120.570 -0.752 0.000 2.700 216 I HA -0.216 3.954 4.170 -0.000 0.000 0.261 216 I C 1.059 176.822 176.117 -0.590 0.000 1.219 216 I CA 1.329 62.194 61.300 -0.724 0.000 1.463 216 I CB -0.675 36.710 38.000 -1.025 0.000 1.092 216 I HN 0.158 nan 8.210 nan 0.000 0.452 217 Y N 1.105 121.223 120.300 -0.304 0.000 2.457 217 Y HA 0.242 4.792 4.550 -0.000 0.000 0.263 217 Y C 2.288 178.160 175.900 -0.047 0.000 1.164 217 Y CA -0.596 57.417 58.100 -0.144 0.000 1.274 217 Y CB -0.555 37.881 38.460 -0.040 0.000 1.097 217 Y HN 0.105 nan 8.280 nan 0.000 0.523 218 K N 1.110 121.519 120.400 0.016 0.000 2.113 218 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 218 K C 1.244 177.889 176.600 0.074 0.000 1.047 218 K CA 1.982 58.317 56.287 0.080 0.000 0.928 218 K CB -0.114 32.359 32.500 -0.045 0.000 0.716 218 K HN 0.414 nan 8.250 nan 0.000 0.446 219 D N -0.378 120.031 120.400 0.016 0.000 2.371 219 D HA -0.166 4.474 4.640 -0.000 0.000 0.221 219 D C 0.187 176.497 176.300 0.018 0.000 0.986 219 D CA 0.544 54.545 54.000 0.002 0.000 0.899 219 D CB -0.630 40.136 40.800 -0.057 0.000 0.902 219 D HN 0.225 nan 8.370 nan 0.000 0.530 220 N N -0.593 118.131 118.700 0.040 0.000 2.725 220 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 220 N C -0.795 174.710 175.510 -0.008 0.000 1.103 220 N CA 0.756 53.818 53.050 0.020 0.000 0.707 220 N CB -1.140 37.359 38.487 0.020 0.000 1.043 220 N HN 0.199 nan 8.380 nan 0.000 0.553 221 K N 0.482 120.858 120.400 -0.040 0.000 2.511 221 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 221 K C 0.152 176.714 176.600 -0.064 0.000 1.008 221 K CA 0.836 57.054 56.287 -0.113 0.000 1.050 221 K CB 0.309 32.635 32.500 -0.289 0.000 0.889 221 K HN 0.317 nan 8.250 nan 0.000 0.484 222 M N 3.615 123.189 119.600 -0.045 0.000 2.602 222 M HA 0.483 4.963 4.480 -0.000 0.000 0.312 222 M C -0.989 175.332 176.300 0.034 0.000 1.181 222 M CA -1.307 53.991 55.300 -0.004 0.000 0.910 222 M CB 2.132 34.734 32.600 0.004 0.000 1.723 222 M HN 0.401 nan 8.290 nan 0.000 0.459 223 V N -1.958 117.993 119.914 0.061 0.000 3.007 223 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 223 V C -1.362 174.777 176.094 0.075 0.000 1.120 223 V CA -0.905 61.456 62.300 0.102 0.000 0.980 223 V CB 2.000 33.927 31.823 0.173 0.000 1.033 223 V HN 0.852 nan 8.190 nan 0.000 0.429 224 D N 2.154 122.598 120.400 0.074 0.000 2.352 224 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 224 D C 1.519 177.867 176.300 0.081 0.000 1.224 224 D CA 0.692 54.728 54.000 0.060 0.000 0.879 224 D CB 1.546 42.377 40.800 0.051 0.000 1.057 224 D HN 0.905 nan 8.370 nan 0.000 0.491 225 S N 3.730 119.486 115.700 0.094 0.000 2.402 225 S HA -0.271 4.199 4.470 -0.000 0.000 0.233 225 S C 1.714 176.378 174.600 0.106 0.000 1.030 225 S CA 0.888 59.157 58.200 0.115 0.000 1.003 225 S CB -0.162 63.136 63.200 0.163 0.000 0.813 225 S HN 0.510 nan 8.310 nan 0.000 0.477 226 K N 1.006 121.485 120.400 0.131 0.000 2.155 226 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 226 K C 2.266 178.893 176.600 0.045 0.000 1.052 226 K CA 1.428 57.770 56.287 0.092 0.000 0.948 226 K CB -0.111 32.467 32.500 0.129 0.000 0.728 226 K HN 0.676 nan 8.250 nan 0.000 0.448 227 S N -0.744 114.985 115.700 0.049 0.000 2.526 227 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 227 S C 0.544 175.162 174.600 0.029 0.000 1.017 227 S CA -0.621 57.599 58.200 0.032 0.000 0.930 227 S CB 0.334 63.554 63.200 0.034 0.000 0.856 227 S HN -0.002 nan 8.310 nan 0.000 0.497 228 V N 2.579 122.519 119.914 0.044 0.000 2.843 228 V HA 0.300 4.420 4.120 -0.000 0.000 0.305 228 V C -0.432 175.663 176.094 0.002 0.000 1.065 228 V CA 0.117 62.447 62.300 0.051 0.000 1.116 228 V CB 0.821 32.710 31.823 0.110 0.000 0.968 228 V HN 0.424 nan 8.190 nan 0.000 0.487 229 K N 6.399 126.788 120.400 -0.019 0.000 2.259 229 K HA 0.670 4.989 4.320 -0.000 0.000 0.252 229 K C -1.202 175.311 176.600 -0.145 0.000 0.936 229 K CA -0.478 55.764 56.287 -0.074 0.000 0.810 229 K CB 2.090 34.557 32.500 -0.055 0.000 1.143 229 K HN 0.562 nan 8.250 nan 0.000 0.427 230 I N 1.909 122.345 120.570 -0.224 0.000 2.498 230 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 230 I C -0.749 175.182 176.117 -0.310 0.000 1.032 230 I CA -0.627 60.446 61.300 -0.379 0.000 1.073 230 I CB 2.190 39.902 38.000 -0.480 0.000 1.251 230 I HN 0.491 nan 8.210 nan 0.000 0.426 231 E N 5.129 125.150 120.200 -0.298 0.000 2.246 231 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 231 E C -1.429 174.978 176.600 -0.322 0.000 0.880 231 E CA -0.724 55.531 56.400 -0.241 0.000 0.762 231 E CB 3.254 32.892 29.700 -0.103 0.000 1.180 231 E HN 0.204 nan 8.360 nan 0.000 0.416 232 V N 4.067 123.764 119.914 -0.362 0.000 2.347 232 V HA 0.198 4.318 4.120 -0.000 0.000 0.280 232 V C -0.397 175.404 176.094 -0.488 0.000 1.021 232 V CA -0.626 61.467 62.300 -0.344 0.000 0.847 232 V CB 0.822 32.515 31.823 -0.217 0.000 0.990 232 V HN 0.640 nan 8.190 nan 0.000 0.444 233 H N 6.279 125.057 119.070 -0.486 0.000 2.541 233 H HA 0.578 5.134 4.556 -0.000 0.000 0.316 233 H C -0.719 174.389 175.328 -0.367 0.000 1.043 233 H CA -0.294 55.463 56.048 -0.484 0.000 1.232 233 H CB 1.746 30.965 29.762 -0.904 0.000 1.406 233 H HN 0.436 nan 8.280 nan 0.000 0.469 234 L N 2.243 123.378 121.223 -0.146 0.000 2.341 234 L HA 0.479 4.819 4.340 -0.000 0.000 0.267 234 L C 0.241 177.131 176.870 0.033 0.000 1.009 234 L CA -0.902 53.848 54.840 -0.151 0.000 0.819 234 L CB 2.344 44.087 42.059 -0.526 0.000 1.323 234 L HN 0.563 nan 8.230 nan 0.000 0.425 235 T N -2.680 111.961 114.554 0.145 0.000 2.879 235 T HA 0.455 4.804 4.350 -0.000 0.000 0.290 235 T C -0.182 174.682 174.700 0.273 0.000 0.993 235 T CA -0.767 61.444 62.100 0.184 0.000 0.975 235 T CB 1.387 70.331 68.868 0.128 0.000 0.981 235 T HN 0.668 nan 8.240 nan 0.000 0.439 236 T N 0.856 115.541 114.554 0.217 0.000 2.898 236 T HA 0.311 4.661 4.350 -0.000 0.000 0.301 236 T C 1.192 175.927 174.700 0.058 0.000 1.049 236 T CA -0.682 61.478 62.100 0.101 0.000 1.095 236 T CB 0.807 69.690 68.868 0.024 0.000 0.976 236 T HN 0.700 nan 8.240 nan 0.000 0.539 237 K N 1.081 121.484 120.400 0.006 0.000 2.280 237 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 237 K C 1.916 178.526 176.600 0.016 0.000 1.047 237 K CA 1.040 57.338 56.287 0.019 0.000 0.942 237 K CB -0.048 32.452 32.500 0.000 0.000 0.739 237 K HN 0.571 nan 8.250 nan 0.000 0.457 238 N N -0.343 118.359 118.700 0.005 0.000 2.297 238 N HA 0.029 4.769 4.740 -0.000 0.000 0.204 238 N C 0.956 176.477 175.510 0.018 0.000 1.036 238 N CA 1.064 54.118 53.050 0.007 0.000 0.991 238 N CB 0.141 38.626 38.487 -0.004 0.000 1.198 238 N HN 0.154 nan 8.380 nan 0.000 0.515 239 G N 0.000 108.813 108.800 0.021 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.116 45.100 0.027 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925