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 2noz_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTXXA KGPCPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAFAVL FSADL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.543 174.600 -0.095 0.000 1.055 9 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 9 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 10 E N 0.974 121.002 120.200 -0.287 0.000 2.338 10 E HA 0.267 4.614 4.350 -0.005 0.000 0.197 10 E C -0.028 176.201 176.600 -0.619 0.000 1.007 10 E CA 0.792 56.875 56.400 -0.528 0.000 0.849 10 E CB -0.129 29.060 29.700 -0.851 0.000 0.774 10 E HN 0.588 nan 8.360 nan 0.000 0.506 11 F N -0.403 119.569 119.950 0.035 0.000 2.575 11 F HA 0.626 5.150 4.527 -0.004 0.000 0.330 11 F C 1.252 177.074 175.800 0.038 0.000 1.056 11 F CA -0.567 57.448 58.000 0.025 0.000 0.964 11 F CB 1.621 40.629 39.000 0.013 0.000 1.258 11 F HN 0.063 nan 8.300 nan 0.000 0.484 12 G N 0.436 109.373 108.800 0.228 0.000 2.741 12 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.222 12 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.222 12 G C -1.377 173.570 174.900 0.078 0.000 1.364 12 G CA -0.968 44.212 45.100 0.134 0.000 0.866 12 G HN 0.865 nan 8.290 nan 0.000 0.555 13 H N 0.743 119.887 119.070 0.122 0.000 2.683 13 H HA 0.539 5.092 4.556 -0.005 0.000 0.339 13 H C 1.397 176.870 175.328 0.242 0.000 1.081 13 H CA 0.257 56.408 56.048 0.171 0.000 1.432 13 H CB 0.575 30.432 29.762 0.157 0.000 1.462 13 H HN 0.630 nan 8.280 nan 0.000 0.557 14 R N 0.978 121.763 120.500 0.476 0.000 2.649 14 R HA 0.379 4.716 4.340 -0.005 0.000 0.270 14 R C 0.092 176.717 176.300 0.542 0.000 1.105 14 R CA -0.306 56.055 56.100 0.436 0.000 1.193 14 R CB 0.614 31.132 30.300 0.364 0.000 1.120 14 R HN 0.801 nan 8.270 nan 0.000 0.561 15 T N -2.554 112.279 114.554 0.465 0.000 2.901 15 T HA 0.251 4.598 4.350 -0.005 0.000 0.293 15 T C 0.859 175.663 174.700 0.172 0.000 1.084 15 T CA -1.023 61.186 62.100 0.181 0.000 1.008 15 T CB 1.111 69.841 68.868 -0.229 0.000 1.170 15 T HN 0.452 nan 8.240 nan 0.000 0.509 16 L N 0.665 121.766 121.223 -0.204 0.000 2.046 16 L HA -0.011 4.326 4.340 -0.005 0.000 0.208 16 L C 2.858 179.487 176.870 -0.403 0.000 1.077 16 L CA 2.062 56.356 54.840 -0.909 0.000 0.747 16 L CB -0.820 40.735 42.059 -0.839 0.000 0.896 16 L HN 0.991 nan 8.230 nan 0.000 0.432 17 A N -0.521 122.191 122.820 -0.179 0.000 1.897 17 A HA -0.196 4.121 4.320 -0.005 0.000 0.215 17 A C 2.460 180.031 177.584 -0.021 0.000 1.181 17 A CA 1.636 53.616 52.037 -0.095 0.000 0.620 17 A CB -0.721 18.238 19.000 -0.068 0.000 0.821 17 A HN 0.596 nan 8.150 nan 0.000 0.443 18 S N -0.074 115.642 115.700 0.026 0.000 2.370 18 S HA -0.121 4.346 4.470 -0.005 0.000 0.226 18 S C 1.159 175.817 174.600 0.097 0.000 1.033 18 S CA 1.810 60.050 58.200 0.066 0.000 1.011 18 S CB -0.985 62.270 63.200 0.092 0.000 0.852 18 S HN 0.975 nan 8.310 nan 0.000 0.457 19 T N -2.474 112.192 114.554 0.186 0.000 3.658 19 T HA 0.537 4.884 4.350 -0.005 0.000 0.245 19 T C -2.348 172.520 174.700 0.280 0.000 1.292 19 T CA -1.437 60.777 62.100 0.191 0.000 1.598 19 T CB 1.170 70.139 68.868 0.169 0.000 0.861 19 T HN -0.011 nan 8.240 nan 0.000 0.663 20 P HA -0.220 nan 4.420 nan 0.000 0.220 20 P C 1.769 179.185 177.300 0.193 0.000 1.155 20 P CA 1.858 65.031 63.100 0.122 0.000 0.880 20 P CB -0.050 31.668 31.700 0.031 0.000 0.790 21 A N -1.423 121.479 122.820 0.135 0.000 2.121 21 A HA -0.071 4.247 4.320 -0.005 0.000 0.218 21 A C 1.917 179.559 177.584 0.097 0.000 1.154 21 A CA 0.995 53.091 52.037 0.098 0.000 0.679 21 A CB -1.260 17.768 19.000 0.046 0.000 0.795 21 A HN 0.176 nan 8.150 nan 0.000 0.458 22 L N -1.956 119.338 121.223 0.119 0.000 2.592 22 L HA 0.101 4.439 4.340 -0.005 0.000 0.227 22 L C 0.056 176.846 176.870 -0.132 0.000 1.127 22 L CA -0.474 54.333 54.840 -0.056 0.000 0.884 22 L CB -0.114 41.830 42.059 -0.191 0.000 1.065 22 L HN 0.481 nan 8.230 nan 0.000 0.457 23 W N 0.017 121.321 121.300 0.007 0.000 2.576 23 W HA 0.656 5.312 4.660 -0.006 0.000 0.360 23 W C 0.007 176.579 176.519 0.090 0.000 1.109 23 W CA -0.411 56.972 57.345 0.063 0.000 1.237 23 W CB 1.309 30.822 29.460 0.087 0.000 1.369 23 W HN -0.245 nan 8.180 nan 0.000 0.609 24 A N 0.825 123.882 122.820 0.394 0.000 2.572 24 A HA 0.824 5.141 4.320 -0.005 0.000 0.295 24 A C -1.035 176.710 177.584 0.268 0.000 1.072 24 A CA -0.668 51.528 52.037 0.265 0.000 0.691 24 A CB 1.351 20.458 19.000 0.177 0.000 1.291 24 A HN 0.385 nan 8.150 nan 0.000 0.404 25 S N -0.221 115.570 115.700 0.153 0.000 2.681 25 S HA 0.813 5.280 4.470 -0.005 0.000 0.299 25 S C -0.603 173.992 174.600 -0.009 0.000 1.113 25 S CA -0.389 57.822 58.200 0.017 0.000 1.013 25 S CB 0.978 64.141 63.200 -0.061 0.000 1.076 25 S HN 0.527 nan 8.310 nan 0.000 0.534 26 I N 2.197 122.719 120.570 -0.080 0.000 2.500 26 I HA 0.302 4.469 4.170 -0.005 0.000 0.286 26 I C -2.780 173.272 176.117 -0.108 0.000 1.063 26 I CA -2.454 58.806 61.300 -0.067 0.000 1.062 26 I CB 2.300 40.262 38.000 -0.063 0.000 1.223 26 I HN 0.309 nan 8.210 nan 0.000 0.435 27 P HA -0.021 nan 4.420 nan 0.000 0.261 27 P C -0.727 176.509 177.300 -0.106 0.000 1.183 27 P CA 0.095 63.141 63.100 -0.090 0.000 0.761 27 P CB 0.247 31.910 31.700 -0.062 0.000 0.785 28 C N 6.681 125.905 119.300 -0.128 0.000 3.096 28 C HA 0.300 4.757 4.460 -0.005 0.000 0.391 28 C C -2.824 172.081 174.990 -0.142 0.000 1.085 28 C CA -1.655 57.279 59.018 -0.140 0.000 1.289 28 C CB 0.523 28.154 27.740 -0.181 0.000 1.685 28 C HN 0.462 nan 8.230 nan 0.000 0.515 29 P HA 0.182 nan 4.420 nan 0.000 0.274 29 P C 0.578 177.803 177.300 -0.125 0.000 1.231 29 P CA 0.041 63.074 63.100 -0.112 0.000 0.790 29 P CB 0.712 32.353 31.700 -0.098 0.000 0.951 30 R N 2.029 122.461 120.500 -0.114 0.000 2.200 30 R HA -0.128 4.209 4.340 -0.005 0.000 0.234 30 R C 1.891 178.115 176.300 -0.128 0.000 1.127 30 R CA 2.058 58.087 56.100 -0.117 0.000 0.989 30 R CB -0.508 29.736 30.300 -0.093 0.000 0.869 30 R HN 0.583 nan 8.270 nan 0.000 0.459 31 S N -0.301 115.320 115.700 -0.131 0.000 2.423 31 S HA -0.056 4.411 4.470 -0.005 0.000 0.231 31 S C 1.403 175.882 174.600 -0.202 0.000 1.014 31 S CA 0.779 58.880 58.200 -0.165 0.000 0.965 31 S CB 0.128 63.239 63.200 -0.148 0.000 0.785 31 S HN 0.364 nan 8.310 nan 0.000 0.495 32 E N 0.215 120.318 120.200 -0.161 0.000 2.400 32 E HA 0.377 4.724 4.350 -0.005 0.000 0.195 32 E C -0.188 176.340 176.600 -0.121 0.000 1.012 32 E CA 0.100 56.416 56.400 -0.139 0.000 0.875 32 E CB 0.623 30.253 29.700 -0.116 0.000 0.859 32 E HN 0.541 nan 8.360 nan 0.000 0.498 33 L N -0.039 121.095 121.223 -0.150 0.000 2.592 33 L HA 0.361 4.698 4.340 -0.005 0.000 0.258 33 L C -1.845 174.919 176.870 -0.178 0.000 0.926 33 L CA -0.304 54.431 54.840 -0.174 0.000 0.885 33 L CB 1.747 43.634 42.059 -0.287 0.000 1.380 33 L HN -0.321 nan 8.230 nan 0.000 0.415 34 R N 5.214 125.619 120.500 -0.159 0.000 2.467 34 R HA 0.334 4.671 4.340 -0.005 0.000 0.299 34 R C 0.286 176.460 176.300 -0.211 0.000 1.120 34 R CA -0.735 55.278 56.100 -0.145 0.000 0.940 34 R CB 1.521 31.771 30.300 -0.083 0.000 1.161 34 R HN 0.665 nan 8.270 nan 0.000 0.506 35 L N 2.289 123.342 121.223 -0.284 0.000 2.051 35 L HA -0.252 4.085 4.340 -0.005 0.000 0.214 35 L C 2.064 178.548 176.870 -0.644 0.000 1.076 35 L CA 2.079 56.628 54.840 -0.485 0.000 0.758 35 L CB -0.646 41.119 42.059 -0.490 0.000 0.890 35 L HN 0.632 nan 8.230 nan 0.000 0.433 36 D N -1.338 118.867 120.400 -0.326 0.000 2.350 36 D HA -0.194 4.443 4.640 -0.005 0.000 0.216 36 D C 1.895 178.123 176.300 -0.120 0.000 0.968 36 D CA 0.817 54.730 54.000 -0.146 0.000 0.894 36 D CB -0.083 40.835 40.800 0.196 0.000 0.909 36 D HN 0.391 nan 8.370 nan 0.000 0.520 37 L N -0.059 121.085 121.223 -0.132 0.000 2.609 37 L HA 0.106 4.444 4.340 -0.005 0.000 0.230 37 L C 2.144 178.951 176.870 -0.104 0.000 1.087 37 L CA -0.035 54.776 54.840 -0.049 0.000 0.874 37 L CB 0.662 42.739 42.059 0.031 0.000 1.114 37 L HN -0.100 nan 8.230 nan 0.000 0.488 38 V N -0.779 119.014 119.914 -0.203 0.000 2.581 38 V HA -0.058 4.059 4.120 -0.005 0.000 0.240 38 V C 2.118 178.048 176.094 -0.273 0.000 1.054 38 V CA 0.507 62.681 62.300 -0.209 0.000 1.076 38 V CB 0.123 31.842 31.823 -0.172 0.000 0.748 38 V HN 0.158 nan 8.190 nan 0.000 0.474 39 L N 0.963 121.922 121.223 -0.439 0.000 2.083 39 L HA -0.014 4.323 4.340 -0.005 0.000 0.209 39 L C -0.168 176.607 176.870 -0.159 0.000 1.083 39 L CA 2.159 56.742 54.840 -0.430 0.000 0.752 39 L CB -1.687 39.895 42.059 -0.794 0.000 0.899 39 L HN 0.396 nan 8.230 nan 0.000 0.433 40 P HA 0.096 nan 4.420 nan 0.000 0.282 40 P C 0.409 177.746 177.300 0.062 0.000 1.373 40 P CA 0.360 63.523 63.100 0.105 0.000 1.001 40 P CB 0.277 32.145 31.700 0.280 0.000 1.489 41 S N -0.642 115.049 115.700 -0.016 0.000 2.677 41 S HA 0.422 4.889 4.470 -0.005 0.000 0.246 41 S C 1.383 176.014 174.600 0.053 0.000 1.005 41 S CA 0.156 58.377 58.200 0.035 0.000 1.062 41 S CB -1.408 61.803 63.200 0.017 0.000 0.778 41 S HN 0.249 nan 8.310 nan 0.000 0.461 42 G N 0.686 109.450 108.800 -0.061 0.000 2.153 42 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.252 42 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.252 42 G C 0.567 175.279 174.900 -0.312 0.000 0.994 42 G CA 0.715 45.700 45.100 -0.192 0.000 0.698 42 G HN 0.571 nan 8.290 nan 0.000 0.521 43 Q N -0.671 118.940 119.800 -0.315 0.000 2.141 43 Q HA 0.288 4.625 4.340 -0.005 0.000 0.194 43 Q C 1.581 177.416 176.000 -0.276 0.000 0.975 43 Q CA 1.118 56.808 55.803 -0.189 0.000 0.834 43 Q CB 0.245 28.848 28.738 -0.224 0.000 0.916 43 Q HN 0.519 nan 8.270 nan 0.000 0.484 44 S N -1.192 114.320 115.700 -0.314 0.000 2.532 44 S HA 0.394 4.861 4.470 -0.005 0.000 0.301 44 S C -0.591 173.827 174.600 -0.304 0.000 1.083 44 S CA -0.711 57.392 58.200 -0.161 0.000 1.025 44 S CB 0.615 63.951 63.200 0.225 0.000 1.056 44 S HN 0.212 nan 8.310 nan 0.000 0.494 45 F N 1.885 121.919 119.950 0.139 0.000 2.668 45 F HA 0.451 4.975 4.527 -0.004 0.000 0.301 45 F C 1.853 177.756 175.800 0.171 0.000 1.106 45 F CA -0.558 57.526 58.000 0.139 0.000 1.289 45 F CB 0.473 39.501 39.000 0.047 0.000 1.006 45 F HN 0.399 nan 8.300 nan 0.000 0.535 46 R N -0.721 119.959 120.500 0.300 0.000 2.334 46 R HA 0.085 4.422 4.340 -0.005 0.000 0.216 46 R C -0.963 175.305 176.300 -0.055 0.000 0.905 46 R CA 0.141 56.297 56.100 0.093 0.000 1.064 46 R CB -0.186 30.083 30.300 -0.052 0.000 1.046 46 R HN 0.195 nan 8.270 nan 0.000 0.508 47 W N 1.153 122.635 121.300 0.304 0.000 2.606 47 W HA 0.451 5.108 4.660 -0.005 0.000 0.332 47 W C 0.401 177.196 176.519 0.460 0.000 1.052 47 W CA -0.629 56.958 57.345 0.403 0.000 1.223 47 W CB 1.084 30.797 29.460 0.422 0.000 1.383 47 W HN -0.398 nan 8.180 nan 0.000 0.524 48 R N 1.503 122.374 120.500 0.618 0.000 2.686 48 R HA 0.194 4.531 4.340 -0.005 0.000 0.283 48 R C -0.920 175.440 176.300 0.099 0.000 0.978 48 R CA -1.170 55.132 56.100 0.336 0.000 0.897 48 R CB 2.145 32.550 30.300 0.175 0.000 1.192 48 R HN 0.648 nan 8.270 nan 0.000 0.457 49 E N 3.091 123.043 120.200 -0.413 0.000 1.856 49 E HA 0.004 4.352 4.350 -0.005 0.000 0.263 49 E C 0.355 176.743 176.600 -0.353 0.000 1.137 49 E CA -0.124 55.775 56.400 -0.836 0.000 1.007 49 E CB 0.532 29.377 29.700 -1.426 0.000 1.117 49 E HN 0.280 nan 8.360 nan 0.000 0.438 50 Q N 0.790 120.463 119.800 -0.212 0.000 2.170 50 Q HA -0.074 4.263 4.340 -0.005 0.000 0.203 50 Q C 0.678 176.569 176.000 -0.183 0.000 0.976 50 Q CA 0.958 56.614 55.803 -0.244 0.000 0.858 50 Q CB 0.135 28.550 28.738 -0.538 0.000 0.907 50 Q HN 0.487 nan 8.270 nan 0.000 0.433 51 S N -0.247 115.374 115.700 -0.130 0.000 2.569 51 S HA 0.518 4.985 4.470 -0.005 0.000 0.280 51 S C -2.889 171.670 174.600 -0.067 0.000 1.111 51 S CA -1.744 56.396 58.200 -0.101 0.000 0.887 51 S CB 2.676 65.797 63.200 -0.132 0.000 1.095 51 S HN -0.173 nan 8.310 nan 0.000 0.476 52 P HA 0.161 nan 4.420 nan 0.000 0.260 52 P C 0.824 178.219 177.300 0.159 0.000 1.172 52 P CA 1.609 64.715 63.100 0.009 0.000 0.760 52 P CB 0.338 32.046 31.700 0.013 0.000 0.773 53 A N 2.345 125.222 122.820 0.095 0.000 3.396 53 A HA -0.234 4.083 4.320 -0.005 0.000 0.267 53 A C -0.084 177.603 177.584 0.172 0.000 1.139 53 A CA 1.168 53.312 52.037 0.178 0.000 1.115 53 A CB -2.948 16.146 19.000 0.156 0.000 1.133 53 A HN 0.744 nan 8.150 nan 0.000 0.920 54 H N -1.968 117.100 119.070 -0.003 0.000 2.481 54 H HA 0.579 5.132 4.556 -0.004 0.000 0.333 54 H C -0.618 174.742 175.328 0.052 0.000 1.066 54 H CA -0.225 55.929 56.048 0.176 0.000 1.209 54 H CB 0.558 30.451 29.762 0.220 0.000 1.445 54 H HN 0.448 nan 8.280 nan 0.000 0.488 55 W N 1.933 123.468 121.300 0.392 0.000 2.587 55 W HA 0.613 5.270 4.660 -0.004 0.000 0.324 55 W C -0.377 176.532 176.519 0.651 0.000 1.040 55 W CA -0.482 57.136 57.345 0.455 0.000 1.222 55 W CB 1.558 31.235 29.460 0.361 0.000 1.381 55 W HN 0.384 nan 8.180 nan 0.000 0.483 56 S N 1.542 117.713 115.700 0.785 0.000 2.513 56 S HA 0.941 5.409 4.470 -0.005 0.000 0.299 56 S C -0.054 174.781 174.600 0.391 0.000 1.087 56 S CA -0.694 57.882 58.200 0.626 0.000 1.012 56 S CB 1.885 65.382 63.200 0.495 0.000 1.044 56 S HN 0.748 nan 8.310 nan 0.000 0.485 57 G N 0.328 109.047 108.800 -0.135 0.000 2.430 57 G HA2 0.462 4.419 3.960 -0.005 0.000 0.300 57 G HA3 0.462 4.419 3.960 -0.005 0.000 0.300 57 G C -1.902 172.633 174.900 -0.609 0.000 1.330 57 G CA -0.552 44.159 45.100 -0.648 0.000 0.813 57 G HN 0.625 nan 8.290 nan 0.000 0.487 58 V N 0.804 120.438 119.914 -0.466 0.000 2.383 58 V HA 0.658 4.775 4.120 -0.005 0.000 0.275 58 V C -0.007 175.959 176.094 -0.213 0.000 1.036 58 V CA -0.458 61.735 62.300 -0.179 0.000 0.889 58 V CB 1.071 32.888 31.823 -0.011 0.000 0.985 58 V HN 0.676 nan 8.190 nan 0.000 0.459 59 L N 5.080 126.295 121.223 -0.014 0.000 2.441 59 L HA 0.707 5.044 4.340 -0.005 0.000 0.270 59 L C 0.442 177.345 176.870 0.056 0.000 0.973 59 L CA -0.346 54.410 54.840 -0.141 0.000 0.842 59 L CB 1.403 43.269 42.059 -0.321 0.000 1.239 59 L HN 0.928 nan 8.230 nan 0.000 0.406 60 A N 3.510 126.337 122.820 0.012 0.000 2.846 60 A HA -0.192 4.125 4.320 -0.005 0.000 0.287 60 A C 0.692 178.355 177.584 0.130 0.000 1.469 60 A CA 1.035 53.127 52.037 0.092 0.000 0.757 60 A CB -1.867 17.208 19.000 0.125 0.000 1.033 60 A HN 1.062 nan 8.150 nan 0.000 0.516 61 D N -2.455 118.008 120.400 0.106 0.000 3.046 61 D HA -0.189 4.449 4.640 -0.005 0.000 0.210 61 D C 0.302 176.648 176.300 0.076 0.000 1.124 61 D CA 2.087 56.142 54.000 0.092 0.000 0.986 61 D CB -0.810 40.038 40.800 0.081 0.000 1.118 61 D HN 0.991 nan 8.370 nan 0.000 0.416 62 Q N -0.520 119.348 119.800 0.113 0.000 2.496 62 Q HA 0.632 4.969 4.340 -0.005 0.000 0.286 62 Q C -0.419 175.606 176.000 0.042 0.000 1.103 62 Q CA -0.880 54.940 55.803 0.029 0.000 0.813 62 Q CB 2.808 31.519 28.738 -0.045 0.000 1.444 62 Q HN -0.085 nan 8.270 nan 0.000 0.443 63 V N 0.845 120.692 119.914 -0.113 0.000 2.481 63 V HA 0.419 4.536 4.120 -0.005 0.000 0.286 63 V C -1.087 174.998 176.094 -0.015 0.000 1.042 63 V CA -0.352 61.858 62.300 -0.150 0.000 0.928 63 V CB 0.372 31.910 31.823 -0.476 0.000 0.986 63 V HN 0.609 nan 8.190 nan 0.000 0.462 64 W N 1.373 122.702 121.300 0.048 0.000 2.962 64 W HA 0.689 5.346 4.660 -0.005 0.000 0.341 64 W C -0.243 176.501 176.519 0.374 0.000 1.155 64 W CA -0.531 56.946 57.345 0.219 0.000 1.165 64 W CB 2.005 31.623 29.460 0.263 0.000 1.435 64 W HN 0.344 nan 8.180 nan 0.000 0.546 65 T N 2.975 117.904 114.554 0.624 0.000 2.848 65 T HA 0.734 5.081 4.350 -0.005 0.000 0.285 65 T C -0.857 174.215 174.700 0.620 0.000 0.995 65 T CA -0.615 61.865 62.100 0.632 0.000 0.970 65 T CB 0.679 69.896 68.868 0.581 0.000 0.976 65 T HN 0.144 nan 8.240 nan 0.000 0.441 66 L N 1.967 123.600 121.223 0.683 0.000 2.370 66 L HA 0.891 5.228 4.340 -0.005 0.000 0.266 66 L C 0.006 177.147 176.870 0.451 0.000 1.002 66 L CA -0.783 54.387 54.840 0.549 0.000 0.818 66 L CB 2.478 44.737 42.059 0.334 0.000 1.325 66 L HN 0.599 nan 8.230 nan 0.000 0.418 67 T N 1.071 115.798 114.554 0.287 0.000 2.885 67 T HA 0.460 4.807 4.350 -0.005 0.000 0.322 67 T C -2.070 172.657 174.700 0.045 0.000 1.387 67 T CA -0.576 61.535 62.100 0.018 0.000 1.041 67 T CB 1.906 70.450 68.868 -0.540 0.000 1.287 67 T HN 0.736 nan 8.240 nan 0.000 0.491 68 Q N 1.264 121.070 119.800 0.010 0.000 2.389 68 Q HA 0.742 5.079 4.340 -0.005 0.000 0.277 68 Q C -0.570 175.451 176.000 0.035 0.000 1.082 68 Q CA -1.002 54.811 55.803 0.017 0.000 0.810 68 Q CB 1.931 30.622 28.738 -0.079 0.000 1.374 68 Q HN 0.701 nan 8.270 nan 0.000 0.422 69 T N -1.534 113.055 114.554 0.059 0.000 2.892 69 T HA 0.211 4.558 4.350 -0.005 0.000 0.280 69 T C 0.856 175.545 174.700 -0.019 0.000 1.004 69 T CA -0.135 61.992 62.100 0.045 0.000 0.950 69 T CB 0.829 69.778 68.868 0.134 0.000 1.309 69 T HN 0.734 nan 8.240 nan 0.000 0.592 70 E N 0.208 120.396 120.200 -0.020 0.000 2.150 70 E HA -0.098 4.249 4.350 -0.005 0.000 0.193 70 E C 1.555 178.119 176.600 -0.060 0.000 0.985 70 E CA 1.417 57.792 56.400 -0.041 0.000 0.814 70 E CB -0.140 29.540 29.700 -0.033 0.000 0.752 70 E HN 0.686 nan 8.360 nan 0.000 0.466 71 E N -0.903 119.260 120.200 -0.061 0.000 2.601 71 E HA 0.178 4.525 4.350 -0.005 0.000 0.219 71 E C -0.648 175.881 176.600 -0.117 0.000 0.964 71 E CA -0.043 56.309 56.400 -0.080 0.000 1.050 71 E CB 0.597 30.262 29.700 -0.059 0.000 1.068 71 E HN 0.029 nan 8.360 nan 0.000 0.496 72 Q N 0.222 119.928 119.800 -0.156 0.000 2.375 72 Q HA 0.378 4.715 4.340 -0.005 0.000 0.271 72 Q C -1.094 174.677 176.000 -0.383 0.000 1.074 72 Q CA -1.053 54.571 55.803 -0.298 0.000 0.808 72 Q CB 2.456 30.923 28.738 -0.453 0.000 1.327 72 Q HN 0.065 nan 8.270 nan 0.000 0.441 73 L N 3.229 124.238 121.223 -0.357 0.000 2.262 73 L HA 0.328 4.665 4.340 -0.005 0.000 0.288 73 L C -0.847 175.872 176.870 -0.252 0.000 1.035 73 L CA -0.113 54.563 54.840 -0.273 0.000 0.820 73 L CB 0.371 42.277 42.059 -0.256 0.000 1.204 73 L HN 0.446 nan 8.230 nan 0.000 0.424 74 H N 4.356 123.470 119.070 0.073 0.000 2.527 74 H HA 0.407 4.960 4.556 -0.004 0.000 0.321 74 H C -0.677 174.966 175.328 0.525 0.000 1.087 74 H CA -0.372 55.828 56.048 0.253 0.000 1.337 74 H CB 1.118 30.928 29.762 0.081 0.000 1.440 74 H HN 0.656 nan 8.280 nan 0.000 0.490 75 C N 2.154 121.841 119.300 0.645 0.000 2.634 75 C HA 0.575 5.032 4.460 -0.005 0.000 0.313 75 C C 0.664 175.767 174.990 0.187 0.000 1.198 75 C CA -0.688 58.629 59.018 0.499 0.000 1.605 75 C CB 1.868 29.860 27.740 0.420 0.000 2.196 75 C HN 0.808 nan 8.230 nan 0.000 0.486 76 T N 0.906 115.364 114.554 -0.160 0.000 2.993 76 T HA 0.630 4.977 4.350 -0.005 0.000 0.312 76 T C -1.538 172.751 174.700 -0.686 0.000 1.115 76 T CA -0.232 61.440 62.100 -0.712 0.000 1.027 76 T CB 1.485 69.347 68.868 -1.677 0.000 1.116 76 T HN 0.723 nan 8.240 nan 0.000 0.464 77 V N 5.420 124.754 119.914 -0.967 0.000 2.715 77 V HA 0.716 4.834 4.120 -0.005 0.000 0.310 77 V C -1.727 173.812 176.094 -0.925 0.000 1.054 77 V CA -0.694 60.880 62.300 -1.209 0.000 0.928 77 V CB 1.750 32.631 31.823 -1.569 0.000 1.007 77 V HN 0.959 nan 8.190 nan 0.000 0.437 78 Y N 5.939 125.909 120.300 -0.549 0.000 2.575 78 Y HA 0.576 5.123 4.550 -0.004 0.000 0.326 78 Y C 0.786 176.495 175.900 -0.319 0.000 0.979 78 Y CA -0.679 57.204 58.100 -0.361 0.000 1.286 78 Y CB 0.846 39.118 38.460 -0.313 0.000 1.093 78 Y HN 0.515 nan 8.280 nan 0.000 0.501 84 Q N -1.521 118.250 119.800 -0.048 0.000 2.150 84 Q HA 0.388 4.725 4.340 -0.005 0.000 0.295 84 Q C -0.240 175.715 176.000 -0.076 0.000 1.014 84 Q CA 0.958 56.729 55.803 -0.054 0.000 0.616 84 Q CB -2.306 26.406 28.738 -0.044 0.000 0.797 84 Q HN 2.332 nan 8.270 nan 0.000 0.323 85 A N 1.865 124.632 122.820 -0.089 0.000 2.540 85 A HA 0.735 5.053 4.320 -0.005 0.000 0.239 85 A C 0.988 178.501 177.584 -0.118 0.000 1.061 85 A CA 0.854 52.816 52.037 -0.125 0.000 0.758 85 A CB 0.081 19.002 19.000 -0.133 0.000 0.991 85 A HN 2.537 nan 8.150 nan 0.000 0.502 86 S N 1.547 117.159 115.700 -0.148 0.000 2.587 86 S HA 0.646 5.113 4.470 -0.005 0.000 0.269 86 S C -0.342 174.169 174.600 -0.150 0.000 1.154 86 S CA -0.972 57.159 58.200 -0.116 0.000 0.824 86 S CB 0.790 63.940 63.200 -0.083 0.000 1.118 86 S HN 1.181 nan 8.310 nan 0.000 0.462 87 R N -0.249 120.193 120.500 -0.096 0.000 2.827 87 R HA 0.478 4.815 4.340 -0.005 0.000 0.269 87 R C -2.776 173.469 176.300 -0.091 0.000 1.048 87 R CA -0.982 55.067 56.100 -0.086 0.000 1.173 87 R CB -1.252 29.049 30.300 0.002 0.000 1.070 87 R HN 0.313 nan 8.270 nan 0.000 0.498 88 P HA 0.031 nan 4.420 nan 0.000 0.272 88 P C -0.551 176.776 177.300 0.046 0.000 1.223 88 P CA -0.203 62.885 63.100 -0.019 0.000 0.784 88 P CB 0.895 32.686 31.700 0.152 0.000 0.923 89 T N -0.947 113.641 114.554 0.056 0.000 2.918 89 T HA 0.318 4.665 4.350 -0.005 0.000 0.283 89 T C -1.938 172.817 174.700 0.093 0.000 1.001 89 T CA -2.001 60.134 62.100 0.058 0.000 1.041 89 T CB 0.580 69.472 68.868 0.040 0.000 1.028 89 T HN 0.112 nan 8.240 nan 0.000 0.511 90 P HA -0.108 nan 4.420 nan 0.000 0.216 90 P C 1.093 178.442 177.300 0.081 0.000 1.150 90 P CA 1.092 64.235 63.100 0.072 0.000 0.843 90 P CB 0.060 31.790 31.700 0.050 0.000 0.787 91 D N -0.651 119.796 120.400 0.079 0.000 2.117 91 D HA -0.133 4.504 4.640 -0.005 0.000 0.198 91 D C 1.857 178.230 176.300 0.120 0.000 0.982 91 D CA 1.059 55.108 54.000 0.083 0.000 0.828 91 D CB -0.304 40.537 40.800 0.068 0.000 0.967 91 D HN 0.345 nan 8.370 nan 0.000 0.464 92 E N 0.687 120.986 120.200 0.166 0.000 2.051 92 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 92 E C 2.458 179.232 176.600 0.291 0.000 0.991 92 E CA 0.445 57.020 56.400 0.292 0.000 0.799 92 E CB -0.119 29.795 29.700 0.356 0.000 0.748 92 E HN 0.240 nan 8.360 nan 0.000 0.449 93 L N 1.216 122.582 121.223 0.239 0.000 2.079 93 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 93 L C 2.469 179.373 176.870 0.057 0.000 1.081 93 L CA 0.842 55.762 54.840 0.133 0.000 0.752 93 L CB -0.330 41.805 42.059 0.127 0.000 0.896 93 L HN 0.084 nan 8.230 nan 0.000 0.433 94 E N 0.184 120.429 120.200 0.074 0.000 2.118 94 E HA -0.212 4.135 4.350 -0.005 0.000 0.195 94 E C 2.283 178.914 176.600 0.052 0.000 0.992 94 E CA 1.369 57.804 56.400 0.058 0.000 0.804 94 E CB -0.171 29.565 29.700 0.060 0.000 0.741 94 E HN 0.484 nan 8.360 nan 0.000 0.458 95 A N 0.645 123.498 122.820 0.055 0.000 1.972 95 A HA -0.128 4.190 4.320 -0.005 0.000 0.219 95 A C 2.571 180.140 177.584 -0.025 0.000 1.169 95 A CA 1.333 53.392 52.037 0.036 0.000 0.635 95 A CB -0.452 18.593 19.000 0.074 0.000 0.810 95 A HN 0.145 nan 8.150 nan 0.000 0.446 96 V N -0.062 119.785 119.914 -0.112 0.000 2.307 96 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 96 V C 2.587 178.770 176.094 0.149 0.000 1.045 96 V CA 2.078 64.317 62.300 -0.101 0.000 1.024 96 V CB -0.816 30.855 31.823 -0.255 0.000 0.651 96 V HN 0.523 nan 8.190 nan 0.000 0.449 97 R N 0.354 120.912 120.500 0.096 0.000 2.091 97 R HA -0.186 4.151 4.340 -0.005 0.000 0.238 97 R C 2.565 178.945 176.300 0.133 0.000 1.136 97 R CA 1.804 57.976 56.100 0.121 0.000 0.959 97 R CB -0.481 29.857 30.300 0.064 0.000 0.856 97 R HN 0.418 nan 8.270 nan 0.000 0.437 98 K N 0.269 120.730 120.400 0.101 0.000 2.057 98 K HA -0.202 4.115 4.320 -0.005 0.000 0.207 98 K C 1.940 178.591 176.600 0.086 0.000 1.049 98 K CA 1.500 57.840 56.287 0.089 0.000 0.931 98 K CB -0.720 31.827 32.500 0.078 0.000 0.714 98 K HN 0.406 nan 8.250 nan 0.000 0.440 99 Y N -0.265 119.987 120.300 -0.080 0.000 2.207 99 Y HA 0.002 4.549 4.550 -0.005 0.000 0.287 99 Y C 1.619 177.298 175.900 -0.368 0.000 1.156 99 Y CA 1.908 59.867 58.100 -0.235 0.000 1.182 99 Y CB -0.215 38.041 38.460 -0.340 0.000 0.979 99 Y HN 0.265 nan 8.280 nan 0.000 0.521 100 F N 0.350 120.261 119.950 -0.065 0.000 2.765 100 F HA 0.112 4.635 4.527 -0.006 0.000 0.302 100 F C 0.744 176.508 175.800 -0.059 0.000 1.111 100 F CA 0.258 58.167 58.000 -0.152 0.000 1.359 100 F CB -0.231 38.701 39.000 -0.113 0.000 1.097 100 F HN -0.060 nan 8.300 nan 0.000 0.577 101 Q N 0.575 120.449 119.800 0.123 0.000 2.435 101 Q HA -0.247 4.090 4.340 -0.005 0.000 0.312 101 Q C 1.027 177.138 176.000 0.185 0.000 1.333 101 Q CA 0.139 56.045 55.803 0.172 0.000 0.883 101 Q CB -1.909 27.002 28.738 0.289 0.000 1.170 101 Q HN 0.554 nan 8.270 nan 0.000 0.443 102 L N -0.447 120.860 121.223 0.139 0.000 2.549 102 L HA -0.149 4.188 4.340 -0.005 0.000 0.230 102 L C 1.634 178.529 176.870 0.042 0.000 1.162 102 L CA 0.695 55.585 54.840 0.083 0.000 0.834 102 L CB -0.190 41.896 42.059 0.045 0.000 0.947 102 L HN 0.274 nan 8.230 nan 0.000 0.452 103 D N -0.361 120.066 120.400 0.045 0.000 2.277 103 D HA -0.011 4.626 4.640 -0.005 0.000 0.208 103 D C 0.727 177.012 176.300 -0.024 0.000 0.962 103 D CA 0.538 54.542 54.000 0.006 0.000 0.865 103 D CB 0.319 41.124 40.800 0.010 0.000 0.939 103 D HN 0.053 nan 8.370 nan 0.000 0.510 104 V N 2.022 121.938 119.914 0.004 0.000 2.427 104 V HA 0.071 4.189 4.120 -0.005 0.000 0.268 104 V C 0.389 176.431 176.094 -0.087 0.000 1.046 104 V CA -0.076 62.169 62.300 -0.091 0.000 0.970 104 V CB 1.099 32.860 31.823 -0.104 0.000 1.001 104 V HN -0.039 nan 8.190 nan 0.000 0.476 105 T N 7.024 121.477 114.554 -0.168 0.000 2.727 105 T HA 0.271 4.618 4.350 -0.005 0.000 0.295 105 T C 1.359 175.954 174.700 -0.175 0.000 0.915 105 T CA -0.275 61.735 62.100 -0.150 0.000 1.066 105 T CB 0.799 69.567 68.868 -0.166 0.000 0.891 105 T HN 0.429 nan 8.240 nan 0.000 0.516 106 L N 2.311 123.478 121.223 -0.094 0.000 2.046 106 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 106 L C 2.855 179.648 176.870 -0.129 0.000 1.077 106 L CA 1.383 56.187 54.840 -0.060 0.000 0.747 106 L CB -0.682 41.337 42.059 -0.067 0.000 0.896 106 L HN 0.800 nan 8.230 nan 0.000 0.432 107 A N -0.638 122.081 122.820 -0.168 0.000 1.917 107 A HA -0.268 4.050 4.320 -0.005 0.000 0.219 107 A C 2.166 179.703 177.584 -0.078 0.000 1.182 107 A CA 1.577 53.539 52.037 -0.125 0.000 0.633 107 A CB -0.440 18.487 19.000 -0.123 0.000 0.819 107 A HN 0.455 nan 8.150 nan 0.000 0.448 108 Q N -0.514 119.190 119.800 -0.159 0.000 2.119 108 Q HA -0.056 4.282 4.340 -0.005 0.000 0.201 108 Q C 2.225 178.059 176.000 -0.276 0.000 0.972 108 Q CA 1.115 56.801 55.803 -0.195 0.000 0.847 108 Q CB -0.375 28.211 28.738 -0.254 0.000 0.903 108 Q HN 0.734 nan 8.270 nan 0.000 0.433 109 L N -0.928 120.025 121.223 -0.450 0.000 2.044 109 L HA -0.167 4.170 4.340 -0.005 0.000 0.205 109 L C 2.344 178.662 176.870 -0.921 0.000 1.075 109 L CA 1.167 55.425 54.840 -0.970 0.000 0.747 109 L CB -0.623 40.672 42.059 -1.274 0.000 0.903 109 L HN 0.203 nan 8.230 nan 0.000 0.435 110 Y N -0.846 119.178 120.300 -0.461 0.000 2.165 110 Y HA -0.353 4.194 4.550 -0.005 0.000 0.286 110 Y C 2.930 178.853 175.900 0.038 0.000 1.155 110 Y CA 1.601 59.726 58.100 0.042 0.000 1.164 110 Y CB -0.281 38.319 38.460 0.234 0.000 0.978 110 Y HN 0.283 nan 8.280 nan 0.000 0.513 111 H N -0.718 118.389 119.070 0.061 0.000 2.290 111 H HA -0.255 4.299 4.556 -0.004 0.000 0.298 111 H C 2.207 177.532 175.328 -0.005 0.000 1.087 111 H CA 2.276 58.347 56.048 0.038 0.000 1.291 111 H CB -0.433 29.324 29.762 -0.008 0.000 1.369 111 H HN 0.457 nan 8.280 nan 0.000 0.492 112 H N 0.103 119.078 119.070 -0.158 0.000 2.290 112 H HA -0.175 4.378 4.556 -0.004 0.000 0.298 112 H C 2.196 177.444 175.328 -0.134 0.000 1.087 112 H CA 2.439 58.368 56.048 -0.199 0.000 1.291 112 H CB -0.570 29.022 29.762 -0.282 0.000 1.369 112 H HN 0.350 nan 8.280 nan 0.000 0.492 113 W N 0.612 121.684 121.300 -0.382 0.000 2.338 113 W HA -0.008 4.650 4.660 -0.003 0.000 0.304 113 W C 2.806 179.106 176.519 -0.364 0.000 1.212 113 W CA 1.274 58.246 57.345 -0.620 0.000 1.264 113 W CB -1.333 27.284 29.460 -1.405 0.000 1.142 113 W HN 0.444 nan 8.180 nan 0.000 0.512 114 G N 0.537 109.372 108.800 0.059 0.000 2.418 114 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.217 114 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.217 114 G C 1.681 176.604 174.900 0.037 0.000 1.158 114 G CA 2.052 47.265 45.100 0.188 0.000 0.771 114 G HN 0.311 nan 8.290 nan 0.000 0.545 115 S N 0.558 116.179 115.700 -0.131 0.000 2.399 115 S HA -0.112 4.355 4.470 -0.005 0.000 0.231 115 S C 2.179 176.741 174.600 -0.064 0.000 1.022 115 S CA 1.672 59.791 58.200 -0.136 0.000 0.983 115 S CB -0.444 62.611 63.200 -0.241 0.000 0.803 115 S HN 0.755 nan 8.310 nan 0.000 0.480 116 V N -1.854 118.011 119.914 -0.082 0.000 3.647 116 V HA 0.398 4.515 4.120 -0.005 0.000 0.279 116 V C 0.023 176.169 176.094 0.086 0.000 1.314 116 V CA 0.344 62.627 62.300 -0.028 0.000 1.125 116 V CB -0.331 31.428 31.823 -0.108 0.000 0.907 116 V HN 0.368 nan 8.190 nan 0.000 0.434 117 D N -0.436 120.064 120.400 0.167 0.000 2.365 117 D HA 0.314 4.951 4.640 -0.005 0.000 0.235 117 D C 0.827 177.312 176.300 0.308 0.000 1.368 117 D CA 0.145 54.326 54.000 0.302 0.000 1.001 117 D CB 1.790 42.896 40.800 0.511 0.000 1.364 117 D HN 0.004 nan 8.370 nan 0.000 0.577 118 S N 1.779 117.613 115.700 0.224 0.000 2.374 118 S HA -0.250 4.217 4.470 -0.005 0.000 0.227 118 S C 1.596 176.308 174.600 0.186 0.000 1.037 118 S CA 1.478 59.782 58.200 0.174 0.000 1.024 118 S CB -0.376 62.901 63.200 0.130 0.000 0.861 118 S HN 0.726 nan 8.310 nan 0.000 0.456 119 H N 0.499 119.651 119.070 0.137 0.000 2.353 119 H HA -0.060 4.494 4.556 -0.005 0.000 0.300 119 H C 1.802 177.216 175.328 0.143 0.000 1.090 119 H CA 1.749 57.839 56.048 0.070 0.000 1.327 119 H CB -0.522 29.179 29.762 -0.102 0.000 1.383 119 H HN 0.401 nan 8.280 nan 0.000 0.508 120 F N 0.849 120.859 119.950 0.099 0.000 2.134 120 F HA -0.217 4.308 4.527 -0.005 0.000 0.299 120 F C 2.525 178.297 175.800 -0.047 0.000 1.097 120 F CA 1.612 59.620 58.000 0.013 0.000 1.264 120 F CB -0.274 38.806 39.000 0.133 0.000 1.001 120 F HN 0.186 nan 8.300 nan 0.000 0.479 121 Q N 0.745 120.673 119.800 0.214 0.000 2.029 121 Q HA -0.273 4.064 4.340 -0.005 0.000 0.209 121 Q C 2.144 178.133 176.000 -0.019 0.000 0.999 121 Q CA 2.405 58.289 55.803 0.135 0.000 0.857 121 Q CB -0.589 28.230 28.738 0.134 0.000 0.926 121 Q HN 0.600 nan 8.270 nan 0.000 0.415 122 E N -0.433 119.729 120.200 -0.063 0.000 2.002 122 E HA -0.216 4.132 4.350 -0.005 0.000 0.205 122 E C 2.088 178.609 176.600 -0.131 0.000 1.020 122 E CA 2.136 58.486 56.400 -0.083 0.000 0.856 122 E CB -0.418 29.227 29.700 -0.090 0.000 0.788 122 E HN 0.347 nan 8.360 nan 0.000 0.477 123 V N -0.121 119.629 119.914 -0.273 0.000 2.250 123 V HA -0.321 3.796 4.120 -0.005 0.000 0.250 123 V C 2.299 178.306 176.094 -0.145 0.000 1.060 123 V CA 2.287 64.446 62.300 -0.235 0.000 1.030 123 V CB -1.408 30.149 31.823 -0.442 0.000 0.643 123 V HN 0.365 nan 8.190 nan 0.000 0.445 124 A N -0.559 122.013 122.820 -0.412 0.000 1.978 124 A HA -0.307 4.011 4.320 -0.005 0.000 0.220 124 A C 2.325 179.962 177.584 0.089 0.000 1.170 124 A CA 2.178 54.035 52.037 -0.299 0.000 0.636 124 A CB -0.757 17.793 19.000 -0.750 0.000 0.810 124 A HN 0.727 nan 8.150 nan 0.000 0.448 125 Q N -1.006 118.825 119.800 0.051 0.000 2.291 125 Q HA -0.153 4.184 4.340 -0.005 0.000 0.206 125 Q C 1.997 178.018 176.000 0.036 0.000 0.976 125 Q CA 1.800 57.648 55.803 0.074 0.000 0.875 125 Q CB -0.214 28.551 28.738 0.045 0.000 0.927 125 Q HN 0.684 nan 8.270 nan 0.000 0.450 126 K N -0.650 119.779 120.400 0.048 0.000 2.374 126 K HA 0.123 4.440 4.320 -0.005 0.000 0.196 126 K C -0.156 176.174 176.600 -0.451 0.000 1.023 126 K CA 0.232 56.439 56.287 -0.133 0.000 1.103 126 K CB 0.400 32.855 32.500 -0.074 0.000 0.848 126 K HN 0.167 nan 8.250 nan 0.000 0.528 127 F N 0.823 120.770 119.950 -0.005 0.000 2.794 127 F HA 0.381 4.905 4.527 -0.005 0.000 0.353 127 F C 0.542 176.421 175.800 0.131 0.000 1.371 127 F CA -1.135 56.876 58.000 0.017 0.000 1.173 127 F CB 0.941 39.917 39.000 -0.039 0.000 1.693 127 F HN 0.216 nan 8.300 nan 0.000 0.606 128 Q N -0.227 119.664 119.800 0.152 0.000 2.256 128 Q HA 0.636 4.973 4.340 -0.005 0.000 0.232 128 Q C 1.190 177.188 176.000 -0.003 0.000 0.965 128 Q CA -0.350 55.480 55.803 0.046 0.000 0.908 128 Q CB 0.950 29.617 28.738 -0.118 0.000 1.209 128 Q HN 1.337 nan 8.270 nan 0.000 0.489 129 G N -1.324 107.407 108.800 -0.115 0.000 2.148 129 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.254 129 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.254 129 G C 0.117 175.033 174.900 0.027 0.000 0.981 129 G CA 0.220 45.279 45.100 -0.068 0.000 0.670 129 G HN 1.488 nan 8.290 nan 0.000 0.528 130 V N 1.857 121.873 119.914 0.171 0.000 2.368 130 V HA 0.663 4.780 4.120 -0.005 0.000 0.266 130 V C 0.755 176.961 176.094 0.187 0.000 1.045 130 V CA 0.271 62.660 62.300 0.149 0.000 0.899 130 V CB 0.674 32.603 31.823 0.177 0.000 1.006 130 V HN 0.772 nan 8.190 nan 0.000 0.470 131 R N 4.709 125.225 120.500 0.025 0.000 2.869 131 R HA 0.728 5.065 4.340 -0.005 0.000 0.263 131 R C -1.616 174.417 176.300 -0.446 0.000 1.066 131 R CA -1.076 54.981 56.100 -0.071 0.000 0.960 131 R CB 1.325 31.666 30.300 0.068 0.000 1.221 131 R HN 0.329 nan 8.270 nan 0.000 0.474 132 L N 2.064 122.641 121.223 -1.076 0.000 2.289 132 L HA 0.349 4.686 4.340 -0.005 0.000 0.285 132 L C -0.293 176.161 176.870 -0.695 0.000 1.049 132 L CA -0.904 53.327 54.840 -1.015 0.000 0.804 132 L CB 1.202 42.354 42.059 -1.513 0.000 1.195 132 L HN 0.543 nan 8.230 nan 0.000 0.428 133 L N 3.834 124.705 121.223 -0.587 0.000 2.417 133 L HA 0.241 4.578 4.340 -0.005 0.000 0.268 133 L C 0.681 177.233 176.870 -0.531 0.000 1.158 133 L CA 0.286 54.698 54.840 -0.713 0.000 0.819 133 L CB 0.279 41.854 42.059 -0.807 0.000 1.112 133 L HN 0.495 nan 8.230 nan 0.000 0.458 134 R N 3.045 123.242 120.500 -0.504 0.000 2.287 134 R HA 0.283 4.620 4.340 -0.005 0.000 0.327 134 R C -0.570 175.628 176.300 -0.169 0.000 1.109 134 R CA -0.324 55.638 56.100 -0.229 0.000 1.013 134 R CB 0.252 30.494 30.300 -0.097 0.000 1.126 134 R HN 0.641 nan 8.270 nan 0.000 0.503 135 Q N 1.542 121.275 119.800 -0.111 0.000 2.227 135 Q HA 0.079 4.416 4.340 -0.005 0.000 0.245 135 Q C -0.660 175.361 176.000 0.036 0.000 0.926 135 Q CA -0.583 55.227 55.803 0.011 0.000 0.895 135 Q CB 1.381 30.127 28.738 0.013 0.000 1.230 135 Q HN 0.556 nan 8.270 nan 0.000 0.450 136 D N 1.724 122.161 120.400 0.061 0.000 2.425 136 D HA 0.005 4.642 4.640 -0.005 0.000 0.247 136 D C -1.811 174.490 176.300 0.002 0.000 1.147 136 D CA -1.551 52.469 54.000 0.034 0.000 0.879 136 D CB 1.250 42.068 40.800 0.031 0.000 1.179 136 D HN 0.226 nan 8.370 nan 0.000 0.456 137 P HA -0.192 nan 4.420 nan 0.000 0.215 137 P C 1.692 179.011 177.300 0.032 0.000 1.163 137 P CA 0.813 63.920 63.100 0.012 0.000 0.894 137 P CB 0.268 31.977 31.700 0.015 0.000 0.791 138 I N -0.344 120.270 120.570 0.074 0.000 2.113 138 I HA -0.222 3.945 4.170 -0.005 0.000 0.238 138 I C 2.476 178.613 176.117 0.032 0.000 1.070 138 I CA 1.758 63.175 61.300 0.195 0.000 1.332 138 I CB -1.648 36.508 38.000 0.260 0.000 1.044 138 I HN 0.112 nan 8.210 nan 0.000 0.402 139 E N 0.341 120.283 120.200 -0.430 0.000 2.058 139 E HA -0.283 4.064 4.350 -0.005 0.000 0.194 139 E C 2.520 178.848 176.600 -0.453 0.000 0.997 139 E CA 2.145 57.790 56.400 -1.258 0.000 0.801 139 E CB -0.263 28.864 29.700 -0.956 0.000 0.746 139 E HN 0.488 nan 8.360 nan 0.000 0.450 140 C N -0.072 119.153 119.300 -0.126 0.000 2.432 140 C HA -0.088 4.369 4.460 -0.005 0.000 0.277 140 C C 2.611 177.710 174.990 0.181 0.000 1.249 140 C CA 0.902 59.984 59.018 0.106 0.000 1.725 140 C CB -1.255 26.554 27.740 0.115 0.000 2.028 140 C HN 0.682 nan 8.230 nan 0.000 0.477 141 L N 0.392 121.646 121.223 0.052 0.000 1.970 141 L HA -0.060 4.277 4.340 -0.005 0.000 0.212 141 L C 2.077 178.885 176.870 -0.103 0.000 1.071 141 L CA 2.404 57.202 54.840 -0.070 0.000 0.751 141 L CB -1.209 40.699 42.059 -0.252 0.000 0.889 141 L HN 0.371 nan 8.230 nan 0.000 0.432 142 F N -0.787 119.249 119.950 0.142 0.000 2.325 142 F HA -0.078 4.446 4.527 -0.005 0.000 0.299 142 F C 2.513 178.416 175.800 0.172 0.000 1.090 142 F CA 1.094 59.214 58.000 0.201 0.000 1.392 142 F CB -0.744 38.457 39.000 0.336 0.000 1.053 142 F HN 0.051 nan 8.300 nan 0.000 0.521 143 S N -0.050 115.802 115.700 0.253 0.000 2.348 143 S HA -0.159 4.308 4.470 -0.005 0.000 0.221 143 S C 1.780 176.298 174.600 -0.137 0.000 1.033 143 S CA 1.261 59.491 58.200 0.051 0.000 1.010 143 S CB -0.614 62.603 63.200 0.029 0.000 0.891 143 S HN 0.284 nan 8.310 nan 0.000 0.442 144 F N 1.149 121.183 119.950 0.141 0.000 2.502 144 F HA 0.089 4.613 4.527 -0.005 0.000 0.298 144 F C 1.925 177.758 175.800 0.056 0.000 1.111 144 F CA 0.235 58.299 58.000 0.107 0.000 1.445 144 F CB -0.237 38.819 39.000 0.094 0.000 1.081 144 F HN 0.168 nan 8.300 nan 0.000 0.558 145 I N -0.821 119.846 120.570 0.162 0.000 2.361 145 I HA -0.290 3.877 4.170 -0.005 0.000 0.251 145 I C 2.041 178.245 176.117 0.146 0.000 1.133 145 I CA 1.167 62.542 61.300 0.125 0.000 1.413 145 I CB -1.154 36.912 38.000 0.110 0.000 1.073 145 I HN 0.231 nan 8.210 nan 0.000 0.424 146 C N 0.463 119.808 119.300 0.075 0.000 2.481 146 C HA -0.015 4.442 4.460 -0.005 0.000 0.275 146 C C 2.939 177.898 174.990 -0.051 0.000 1.419 146 C CA 0.858 59.868 59.018 -0.013 0.000 1.773 146 C CB -1.138 26.549 27.740 -0.089 0.000 1.862 146 C HN 0.623 nan 8.230 nan 0.000 0.530 147 S N 1.358 117.055 115.700 -0.006 0.000 2.527 147 S HA -0.034 4.433 4.470 -0.005 0.000 0.222 147 S C 0.881 175.579 174.600 0.163 0.000 0.985 147 S CA 0.535 58.772 58.200 0.061 0.000 0.921 147 S CB -0.644 62.684 63.200 0.212 0.000 0.772 147 S HN 0.669 nan 8.310 nan 0.000 0.529 148 S N 2.562 118.370 115.700 0.180 0.000 2.544 148 S HA 0.155 4.622 4.470 -0.005 0.000 0.290 148 S C 0.338 175.063 174.600 0.208 0.000 1.276 148 S CA 0.022 58.347 58.200 0.208 0.000 1.075 148 S CB -0.405 62.941 63.200 0.242 0.000 0.849 148 S HN 0.677 nan 8.310 nan 0.000 0.494 149 N N 1.376 120.192 118.700 0.194 0.000 2.714 149 N HA -0.251 4.487 4.740 -0.005 0.000 0.253 149 N C -0.889 174.715 175.510 0.156 0.000 1.024 149 N CA 1.261 54.419 53.050 0.180 0.000 0.726 149 N CB -1.580 37.039 38.487 0.219 0.000 0.908 149 N HN 0.943 nan 8.380 nan 0.000 0.542 150 N N -0.133 118.653 118.700 0.144 0.000 2.823 150 N HA 0.400 5.138 4.740 -0.005 0.000 0.251 150 N C -1.688 173.903 175.510 0.135 0.000 1.392 150 N CA -0.588 52.527 53.050 0.108 0.000 0.864 150 N CB 0.803 39.322 38.487 0.054 0.000 1.481 150 N HN 0.348 nan 8.380 nan 0.000 0.508 151 N N 1.174 119.943 118.700 0.115 0.000 2.472 151 N HA 0.306 5.043 4.740 -0.005 0.000 0.289 151 N C 1.006 176.610 175.510 0.157 0.000 1.156 151 N CA -0.473 52.669 53.050 0.152 0.000 0.940 151 N CB 1.511 40.077 38.487 0.131 0.000 1.200 151 N HN 0.597 nan 8.380 nan 0.000 0.511 152 I N 0.756 121.466 120.570 0.234 0.000 2.145 152 I HA -0.370 3.797 4.170 -0.005 0.000 0.244 152 I C 2.486 178.738 176.117 0.225 0.000 1.075 152 I CA 2.107 63.594 61.300 0.311 0.000 1.332 152 I CB -0.511 37.682 38.000 0.322 0.000 1.033 152 I HN 0.758 nan 8.210 nan 0.000 0.410 153 A N 0.755 123.674 122.820 0.164 0.000 1.865 153 A HA -0.282 4.035 4.320 -0.005 0.000 0.217 153 A C 2.396 180.025 177.584 0.075 0.000 1.191 153 A CA 2.204 54.316 52.037 0.125 0.000 0.623 153 A CB -0.708 18.353 19.000 0.102 0.000 0.826 153 A HN 0.385 nan 8.150 nan 0.000 0.444 154 R N -0.122 120.407 120.500 0.048 0.000 2.070 154 R HA -0.093 4.244 4.340 -0.005 0.000 0.232 154 R C 1.991 178.257 176.300 -0.056 0.000 1.138 154 R CA 1.918 58.020 56.100 0.003 0.000 0.936 154 R CB -0.604 29.698 30.300 0.004 0.000 0.839 154 R HN 0.521 nan 8.270 nan 0.000 0.429 155 I N 0.531 121.035 120.570 -0.110 0.000 2.143 155 I HA -0.382 3.785 4.170 -0.005 0.000 0.245 155 I C 2.168 178.076 176.117 -0.348 0.000 1.068 155 I CA 2.060 63.160 61.300 -0.333 0.000 1.326 155 I CB -0.741 36.879 38.000 -0.633 0.000 1.028 155 I HN 0.342 nan 8.210 nan 0.000 0.412 156 T N 0.531 115.005 114.554 -0.134 0.000 2.684 156 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 156 T C 1.920 176.628 174.700 0.012 0.000 1.036 156 T CA 1.644 63.773 62.100 0.049 0.000 1.148 156 T CB -0.844 68.153 68.868 0.216 0.000 0.863 156 T HN 0.639 nan 8.240 nan 0.000 0.436 157 G N 1.087 109.885 108.800 -0.004 0.000 2.433 157 G HA2 -0.192 3.766 3.960 -0.005 0.000 0.216 157 G HA3 -0.192 3.766 3.960 -0.005 0.000 0.216 157 G C 1.583 176.455 174.900 -0.046 0.000 1.186 157 G CA 0.833 45.924 45.100 -0.015 0.000 0.779 157 G HN 0.396 nan 8.290 nan 0.000 0.543 158 M N -0.025 119.532 119.600 -0.071 0.000 2.073 158 M HA -0.138 4.339 4.480 -0.005 0.000 0.258 158 M C 2.705 178.959 176.300 -0.077 0.000 1.070 158 M CA 1.337 56.588 55.300 -0.081 0.000 1.103 158 M CB -0.568 31.969 32.600 -0.105 0.000 1.321 158 M HN 0.109 nan 8.290 nan 0.000 0.405 159 V N -0.177 119.685 119.914 -0.086 0.000 2.392 159 V HA -0.282 3.835 4.120 -0.005 0.000 0.249 159 V C 2.382 178.464 176.094 -0.019 0.000 1.059 159 V CA 2.352 64.637 62.300 -0.024 0.000 1.051 159 V CB -0.819 31.014 31.823 0.017 0.000 0.658 159 V HN 0.543 nan 8.190 nan 0.000 0.455 160 E N -0.336 119.850 120.200 -0.023 0.000 2.047 160 E HA -0.202 4.146 4.350 -0.005 0.000 0.191 160 E C 2.430 178.958 176.600 -0.119 0.000 0.987 160 E CA 1.456 57.827 56.400 -0.049 0.000 0.799 160 E CB -0.293 29.387 29.700 -0.034 0.000 0.752 160 E HN 0.679 nan 8.360 nan 0.000 0.449 161 R N -0.456 119.978 120.500 -0.110 0.000 2.091 161 R HA -0.117 4.221 4.340 -0.005 0.000 0.238 161 R C 2.657 178.847 176.300 -0.184 0.000 1.136 161 R CA 1.661 57.676 56.100 -0.142 0.000 0.959 161 R CB -0.619 29.621 30.300 -0.098 0.000 0.856 161 R HN 0.322 nan 8.270 nan 0.000 0.437 162 L N 0.315 121.455 121.223 -0.138 0.000 1.989 162 L HA -0.254 4.083 4.340 -0.005 0.000 0.211 162 L C 2.111 178.861 176.870 -0.199 0.000 1.071 162 L CA 1.852 56.620 54.840 -0.120 0.000 0.749 162 L CB -0.434 41.553 42.059 -0.120 0.000 0.890 162 L HN 0.217 nan 8.230 nan 0.000 0.431 163 C N -0.759 118.383 119.300 -0.263 0.000 2.440 163 C HA -0.132 4.326 4.460 -0.005 0.000 0.278 163 C C 2.739 177.471 174.990 -0.429 0.000 1.295 163 C CA 0.945 59.786 59.018 -0.295 0.000 1.738 163 C CB -0.916 26.720 27.740 -0.173 0.000 1.987 163 C HN 0.711 nan 8.230 nan 0.000 0.492 164 Q N 1.003 120.477 119.800 -0.543 0.000 2.084 164 Q HA -0.151 4.186 4.340 -0.005 0.000 0.202 164 Q C 2.221 177.795 176.000 -0.710 0.000 0.978 164 Q CA 1.889 57.137 55.803 -0.925 0.000 0.844 164 Q CB -0.186 28.243 28.738 -0.516 0.000 0.898 164 Q HN 0.652 nan 8.270 nan 0.000 0.426 165 A N -0.670 121.817 122.820 -0.554 0.000 1.930 165 A HA -0.014 4.303 4.320 -0.005 0.000 0.215 165 A C 1.205 178.256 177.584 -0.888 0.000 1.176 165 A CA 0.832 52.420 52.037 -0.748 0.000 0.632 165 A CB -0.198 18.178 19.000 -1.039 0.000 0.819 165 A HN 0.477 nan 8.150 nan 0.000 0.445 166 F N -0.865 118.905 119.950 -0.299 0.000 2.728 166 F HA 0.334 4.858 4.527 -0.005 0.000 0.314 166 F C 1.370 177.067 175.800 -0.171 0.000 1.094 166 F CA -0.117 57.746 58.000 -0.228 0.000 1.217 166 F CB 0.366 39.204 39.000 -0.271 0.000 1.056 166 F HN 0.221 nan 8.300 nan 0.000 0.577 167 G N 0.933 109.716 108.800 -0.028 0.000 2.425 167 G HA2 0.513 4.470 3.960 -0.005 0.000 0.302 167 G HA3 0.513 4.470 3.960 -0.005 0.000 0.302 167 G C -2.771 172.242 174.900 0.189 0.000 1.159 167 G CA -1.581 43.544 45.100 0.041 0.000 0.865 167 G HN -0.235 nan 8.290 nan 0.000 0.515 168 P HA 0.163 nan 4.420 nan 0.000 0.271 168 P C -0.104 177.160 177.300 -0.059 0.000 1.216 168 P CA -0.435 62.700 63.100 0.058 0.000 0.776 168 P CB 0.675 32.394 31.700 0.031 0.000 0.881 169 R N 3.160 123.540 120.500 -0.200 0.000 2.442 169 R HA 0.200 4.538 4.340 -0.005 0.000 0.291 169 R C 0.390 176.538 176.300 -0.253 0.000 1.069 169 R CA -0.036 55.767 56.100 -0.494 0.000 1.022 169 R CB -0.078 30.027 30.300 -0.325 0.000 0.976 169 R HN 0.490 nan 8.270 nan 0.000 0.443 170 L N 4.601 125.683 121.223 -0.235 0.000 2.546 170 L HA 0.342 4.679 4.340 -0.005 0.000 0.185 170 L C 0.329 177.147 176.870 -0.088 0.000 1.247 170 L CA 0.011 54.789 54.840 -0.104 0.000 0.848 170 L CB 0.012 42.044 42.059 -0.044 0.000 1.133 170 L HN 0.669 nan 8.230 nan 0.000 0.504 171 I N -3.618 116.915 120.570 -0.062 0.000 3.093 171 I HA 0.410 4.577 4.170 -0.005 0.000 0.308 171 I C -0.925 175.191 176.117 -0.003 0.000 1.303 171 I CA -0.607 60.660 61.300 -0.054 0.000 0.975 171 I CB 1.944 39.895 38.000 -0.082 0.000 1.286 171 I HN 0.028 nan 8.210 nan 0.000 0.459 172 Q N 2.216 122.000 119.800 -0.026 0.000 2.337 172 Q HA 0.719 5.056 4.340 -0.005 0.000 0.266 172 Q C -2.087 173.878 176.000 -0.059 0.000 1.023 172 Q CA -0.826 54.971 55.803 -0.011 0.000 0.829 172 Q CB 1.961 30.679 28.738 -0.032 0.000 1.306 172 Q HN 0.737 nan 8.270 nan 0.000 0.449 173 L N 4.567 125.748 121.223 -0.071 0.000 2.376 173 L HA 0.392 4.730 4.340 -0.005 0.000 0.275 173 L C -0.030 176.778 176.870 -0.102 0.000 0.987 173 L CA 0.393 55.088 54.840 -0.241 0.000 0.828 173 L CB 1.424 43.053 42.059 -0.716 0.000 1.249 173 L HN 0.900 nan 8.230 nan 0.000 0.409 174 D N 1.552 121.934 120.400 -0.030 0.000 3.608 174 D HA -0.289 4.348 4.640 -0.005 0.000 0.152 174 D C 0.375 176.685 176.300 0.017 0.000 0.971 174 D CA 2.053 56.079 54.000 0.045 0.000 1.072 174 D CB -0.093 40.803 40.800 0.162 0.000 0.507 174 D HN 0.836 nan 8.370 nan 0.000 0.520 175 D N 0.565 120.988 120.400 0.038 0.000 2.388 175 D HA 0.226 4.864 4.640 -0.005 0.000 0.221 175 D C 0.091 176.386 176.300 -0.009 0.000 1.133 175 D CA -0.078 53.924 54.000 0.003 0.000 0.831 175 D CB -0.018 40.781 40.800 -0.001 0.000 0.962 175 D HN 0.129 nan 8.370 nan 0.000 0.502 176 V N 0.764 120.681 119.914 0.005 0.000 2.370 176 V HA 0.358 4.475 4.120 -0.005 0.000 0.279 176 V C 0.173 176.181 176.094 -0.143 0.000 1.029 176 V CA -0.452 61.794 62.300 -0.091 0.000 0.870 176 V CB 1.598 33.371 31.823 -0.084 0.000 0.984 176 V HN 0.069 nan 8.190 nan 0.000 0.451 177 T N 5.435 119.894 114.554 -0.159 0.000 2.756 177 T HA 0.516 4.863 4.350 -0.005 0.000 0.290 177 T C -0.607 174.021 174.700 -0.120 0.000 0.985 177 T CA -0.124 61.928 62.100 -0.080 0.000 0.955 177 T CB 0.187 69.057 68.868 0.004 0.000 0.930 177 T HN 0.389 nan 8.240 nan 0.000 0.451 178 Y N 2.256 122.534 120.300 -0.036 0.000 2.309 178 Y HA 0.418 4.965 4.550 -0.004 0.000 0.327 178 Y C 0.849 176.706 175.900 -0.072 0.000 1.172 178 Y CA -0.295 57.801 58.100 -0.006 0.000 1.280 178 Y CB 0.680 39.101 38.460 -0.065 0.000 1.234 178 Y HN 0.644 nan 8.280 nan 0.000 0.512 179 H N -0.201 118.912 119.070 0.072 0.000 2.690 179 H HA 0.534 5.087 4.556 -0.005 0.000 0.368 179 H C 0.241 175.602 175.328 0.056 0.000 1.150 179 H CA -0.649 55.417 56.048 0.029 0.000 1.174 179 H CB 1.571 31.311 29.762 -0.035 0.000 1.684 179 H HN 0.849 nan 8.280 nan 0.000 0.538 180 G N 0.845 109.735 108.800 0.150 0.000 2.572 180 G HA2 0.239 4.196 3.960 -0.005 0.000 0.261 180 G HA3 0.239 4.196 3.960 -0.005 0.000 0.261 180 G C -0.693 174.307 174.900 0.167 0.000 1.197 180 G CA -0.390 44.800 45.100 0.149 0.000 0.870 180 G HN 0.458 nan 8.290 nan 0.000 0.548 181 F N 1.053 121.050 119.950 0.078 0.000 2.471 181 F HA 0.370 4.895 4.527 -0.004 0.000 0.353 181 F C -1.504 174.326 175.800 0.051 0.000 1.113 181 F CA -1.497 56.544 58.000 0.070 0.000 1.262 181 F CB 0.945 39.993 39.000 0.080 0.000 1.146 181 F HN 0.159 nan 8.300 nan 0.000 0.578 182 P HA 0.056 nan 4.420 nan 0.000 0.265 182 P C -0.986 176.306 177.300 -0.015 0.000 1.193 182 P CA -0.097 62.876 63.100 -0.212 0.000 0.765 182 P CB 0.566 32.030 31.700 -0.393 0.000 0.823 183 S N 2.624 118.326 115.700 0.003 0.000 2.634 183 S HA 0.183 4.650 4.470 -0.005 0.000 0.261 183 S C 1.295 175.872 174.600 -0.039 0.000 1.271 183 S CA -0.537 57.686 58.200 0.038 0.000 0.985 183 S CB 0.098 63.322 63.200 0.040 0.000 0.968 183 S HN 0.315 nan 8.310 nan 0.000 0.568 184 L N 0.414 121.645 121.223 0.013 0.000 2.046 184 L HA -0.153 4.185 4.340 -0.005 0.000 0.208 184 L C 2.949 179.792 176.870 -0.045 0.000 1.077 184 L CA 1.457 56.294 54.840 -0.004 0.000 0.747 184 L CB -0.682 41.434 42.059 0.094 0.000 0.896 184 L HN 0.703 nan 8.230 nan 0.000 0.432 185 Q N -0.270 119.521 119.800 -0.014 0.000 2.061 185 Q HA -0.207 4.130 4.340 -0.005 0.000 0.204 185 Q C 2.309 178.277 176.000 -0.054 0.000 0.984 185 Q CA 2.132 57.924 55.803 -0.018 0.000 0.846 185 Q CB -0.550 28.192 28.738 0.006 0.000 0.902 185 Q HN 0.530 nan 8.270 nan 0.000 0.421 186 A N 0.030 122.810 122.820 -0.067 0.000 1.898 186 A HA -0.122 4.196 4.320 -0.005 0.000 0.216 186 A C 2.016 179.435 177.584 -0.275 0.000 1.181 186 A CA 1.182 53.167 52.037 -0.086 0.000 0.620 186 A CB -0.662 18.328 19.000 -0.018 0.000 0.819 186 A HN 0.358 nan 8.150 nan 0.000 0.442 187 L N -1.032 119.977 121.223 -0.357 0.000 2.291 187 L HA -0.087 4.250 4.340 -0.005 0.000 0.214 187 L C 2.655 179.333 176.870 -0.320 0.000 1.120 187 L CA 0.784 55.318 54.840 -0.511 0.000 0.799 187 L CB -0.328 41.347 42.059 -0.640 0.000 0.925 187 L HN 0.435 nan 8.230 nan 0.000 0.446 188 A N 0.077 122.788 122.820 -0.183 0.000 2.251 188 A HA 0.254 4.571 4.320 -0.005 0.000 0.209 188 A C 1.334 178.871 177.584 -0.078 0.000 1.187 188 A CA 0.382 52.365 52.037 -0.090 0.000 0.823 188 A CB -0.649 18.331 19.000 -0.035 0.000 0.846 188 A HN 0.316 nan 8.150 nan 0.000 0.486 189 G N 0.849 109.585 108.800 -0.108 0.000 2.667 189 G HA2 0.416 4.374 3.960 -0.005 0.000 0.250 189 G HA3 0.416 4.374 3.960 -0.005 0.000 0.250 189 G C -2.354 172.529 174.900 -0.028 0.000 1.212 189 G CA -0.974 44.095 45.100 -0.051 0.000 0.874 189 G HN 0.220 nan 8.290 nan 0.000 0.561 190 P HA 0.126 nan 4.420 nan 0.000 0.268 190 P C -0.181 177.148 177.300 0.048 0.000 1.204 190 P CA 0.236 63.350 63.100 0.023 0.000 0.768 190 P CB 0.773 32.489 31.700 0.026 0.000 0.842 191 E N -0.295 119.931 120.200 0.042 0.000 3.170 191 E HA -0.172 4.175 4.350 -0.005 0.000 0.284 191 E C 0.949 177.618 176.600 0.115 0.000 0.967 191 E CA 0.165 56.605 56.400 0.067 0.000 0.919 191 E CB -1.910 27.830 29.700 0.068 0.000 1.469 191 E HN 0.213 nan 8.360 nan 0.000 0.444 192 V N 0.439 120.387 119.914 0.056 0.000 2.343 192 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 192 V C 2.475 178.598 176.094 0.048 0.000 1.051 192 V CA 2.517 64.819 62.300 0.003 0.000 1.036 192 V CB -0.351 31.295 31.823 -0.296 0.000 0.654 192 V HN 0.345 nan 8.190 nan 0.000 0.451 193 E N 0.197 120.410 120.200 0.020 0.000 2.038 193 E HA -0.263 4.084 4.350 -0.005 0.000 0.195 193 E C 2.284 178.924 176.600 0.067 0.000 1.000 193 E CA 1.534 57.951 56.400 0.028 0.000 0.803 193 E CB -0.247 29.463 29.700 0.017 0.000 0.750 193 E HN 0.555 nan 8.360 nan 0.000 0.448 194 A N 0.269 123.135 122.820 0.077 0.000 1.908 194 A HA -0.257 4.060 4.320 -0.005 0.000 0.218 194 A C 1.982 179.645 177.584 0.130 0.000 1.181 194 A CA 1.978 54.059 52.037 0.074 0.000 0.627 194 A CB -0.977 18.052 19.000 0.049 0.000 0.818 194 A HN 0.554 nan 8.150 nan 0.000 0.445 195 H N -0.798 118.318 119.070 0.077 0.000 2.389 195 H HA 0.048 4.602 4.556 -0.004 0.000 0.299 195 H C 1.879 177.263 175.328 0.093 0.000 1.081 195 H CA 1.119 57.226 56.048 0.097 0.000 1.345 195 H CB -0.048 29.838 29.762 0.207 0.000 1.393 195 H HN 0.406 nan 8.280 nan 0.000 0.520 196 L N 0.036 121.400 121.223 0.236 0.000 2.141 196 L HA -0.118 4.219 4.340 -0.005 0.000 0.209 196 L C 2.582 179.491 176.870 0.064 0.000 1.094 196 L CA 0.843 55.751 54.840 0.115 0.000 0.763 196 L CB -0.222 41.867 42.059 0.050 0.000 0.908 196 L HN 0.284 nan 8.230 nan 0.000 0.437 197 R N 0.060 120.596 120.500 0.061 0.000 2.092 197 R HA -0.119 4.218 4.340 -0.005 0.000 0.231 197 R C 2.232 178.551 176.300 0.031 0.000 1.119 197 R CA 0.982 57.098 56.100 0.026 0.000 0.970 197 R CB -0.060 30.253 30.300 0.021 0.000 0.864 197 R HN 0.275 nan 8.270 nan 0.000 0.440 198 K N 0.483 120.919 120.400 0.059 0.000 2.211 198 K HA -0.049 4.268 4.320 -0.005 0.000 0.203 198 K C 1.680 178.305 176.600 0.043 0.000 1.050 198 K CA 0.844 57.157 56.287 0.042 0.000 0.945 198 K CB 0.087 32.608 32.500 0.034 0.000 0.732 198 K HN 0.182 nan 8.250 nan 0.000 0.451 199 L N -0.369 120.892 121.223 0.063 0.000 2.599 199 L HA 0.071 4.408 4.340 -0.005 0.000 0.230 199 L C 0.987 177.853 176.870 -0.006 0.000 1.141 199 L CA 0.362 55.216 54.840 0.024 0.000 0.877 199 L CB 0.051 42.118 42.059 0.013 0.000 1.009 199 L HN 0.406 nan 8.230 nan 0.000 0.447 200 G N 0.024 108.820 108.800 -0.007 0.000 2.132 200 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.234 200 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.234 200 G C 0.402 175.270 174.900 -0.054 0.000 0.989 200 G CA -0.085 45.000 45.100 -0.026 0.000 0.676 200 G HN 0.209 nan 8.290 nan 0.000 0.522 201 L N 1.046 122.232 121.223 -0.062 0.000 2.610 201 L HA 0.450 4.788 4.340 -0.005 0.000 0.232 201 L C 2.166 178.923 176.870 -0.190 0.000 1.149 201 L CA 1.664 56.439 54.840 -0.108 0.000 0.872 201 L CB -0.860 41.151 42.059 -0.080 0.000 0.992 201 L HN 1.239 nan 8.230 nan 0.000 0.447 202 G N 0.199 108.912 108.800 -0.146 0.000 2.591 202 G HA2 -0.441 3.516 3.960 -0.005 0.000 0.278 202 G HA3 -0.441 3.516 3.960 -0.005 0.000 0.278 202 G C 0.706 175.473 174.900 -0.223 0.000 1.293 202 G CA 0.654 45.649 45.100 -0.175 0.000 0.930 202 G HN 0.474 nan 8.290 nan 0.000 0.562 203 Y N -0.038 120.199 120.300 -0.104 0.000 2.465 203 Y HA -0.025 4.522 4.550 -0.005 0.000 0.289 203 Y C 2.746 178.430 175.900 -0.360 0.000 1.150 203 Y CA 1.718 59.693 58.100 -0.208 0.000 1.293 203 Y CB -0.551 37.778 38.460 -0.218 0.000 0.977 203 Y HN 0.463 nan 8.280 nan 0.000 0.556 204 R N 0.958 121.073 120.500 -0.641 0.000 2.193 204 R HA -0.040 4.297 4.340 -0.005 0.000 0.229 204 R C 2.537 178.759 176.300 -0.130 0.000 1.110 204 R CA 0.783 56.679 56.100 -0.341 0.000 0.988 204 R CB -0.463 29.705 30.300 -0.220 0.000 0.871 204 R HN 0.541 nan 8.270 nan 0.000 0.458 205 A N 1.659 124.396 122.820 -0.138 0.000 1.917 205 A HA -0.252 4.065 4.320 -0.005 0.000 0.219 205 A C 2.162 179.737 177.584 -0.016 0.000 1.182 205 A CA 1.666 53.673 52.037 -0.049 0.000 0.633 205 A CB -0.503 18.473 19.000 -0.040 0.000 0.819 205 A HN 0.283 nan 8.150 nan 0.000 0.448 206 R N -2.053 118.412 120.500 -0.059 0.000 2.075 206 R HA -0.154 4.183 4.340 -0.005 0.000 0.232 206 R C 1.935 178.307 176.300 0.120 0.000 1.126 206 R CA 1.598 57.695 56.100 -0.004 0.000 0.963 206 R CB -0.416 29.856 30.300 -0.046 0.000 0.858 206 R HN 0.533 nan 8.270 nan 0.000 0.435 207 Y N 0.429 120.785 120.300 0.093 0.000 2.097 207 Y HA -0.230 4.317 4.550 -0.005 0.000 0.282 207 Y C 2.436 178.414 175.900 0.131 0.000 1.152 207 Y CA 0.998 59.158 58.100 0.100 0.000 1.136 207 Y CB -1.035 37.487 38.460 0.102 0.000 0.975 207 Y HN -0.133 nan 8.280 nan 0.000 0.498 208 V N -0.683 119.427 119.914 0.327 0.000 2.231 208 V HA -0.347 3.770 4.120 -0.005 0.000 0.248 208 V C 2.608 178.861 176.094 0.265 0.000 1.054 208 V CA 2.231 64.750 62.300 0.365 0.000 1.015 208 V CB -1.300 30.644 31.823 0.200 0.000 0.638 208 V HN 0.457 nan 8.190 nan 0.000 0.444 209 S N -0.259 115.507 115.700 0.109 0.000 2.351 209 S HA -0.254 4.214 4.470 -0.005 0.000 0.220 209 S C 2.153 176.810 174.600 0.095 0.000 1.035 209 S CA 1.986 60.211 58.200 0.042 0.000 1.031 209 S CB -0.549 62.657 63.200 0.009 0.000 0.928 209 S HN 0.651 nan 8.310 nan 0.000 0.433 210 A N 0.382 123.276 122.820 0.123 0.000 1.908 210 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 210 A C 2.457 180.113 177.584 0.121 0.000 1.181 210 A CA 2.287 54.392 52.037 0.114 0.000 0.627 210 A CB -1.170 17.912 19.000 0.137 0.000 0.818 210 A HN 0.573 nan 8.150 nan 0.000 0.445 211 S N -0.811 114.995 115.700 0.177 0.000 2.406 211 S HA 0.105 4.572 4.470 -0.005 0.000 0.228 211 S C 2.240 176.990 174.600 0.249 0.000 1.020 211 S CA 0.899 59.191 58.200 0.152 0.000 0.965 211 S CB -0.312 62.928 63.200 0.066 0.000 0.798 211 S HN 0.778 nan 8.310 nan 0.000 0.488 212 A N 1.986 125.018 122.820 0.353 0.000 1.873 212 A HA -0.086 4.231 4.320 -0.005 0.000 0.215 212 A C 2.132 179.793 177.584 0.128 0.000 1.186 212 A CA 1.199 53.408 52.037 0.288 0.000 0.616 212 A CB -0.414 18.629 19.000 0.071 0.000 0.823 212 A HN 0.410 nan 8.150 nan 0.000 0.442 213 R N -0.537 120.008 120.500 0.075 0.000 2.075 213 R HA -0.032 4.305 4.340 -0.005 0.000 0.232 213 R C 2.500 178.805 176.300 0.008 0.000 1.126 213 R CA 1.129 57.247 56.100 0.030 0.000 0.963 213 R CB -0.504 29.808 30.300 0.019 0.000 0.858 213 R HN 0.498 nan 8.270 nan 0.000 0.435 214 A N 1.352 124.177 122.820 0.008 0.000 1.917 214 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 214 A C 2.138 179.648 177.584 -0.123 0.000 1.182 214 A CA 1.428 53.431 52.037 -0.056 0.000 0.633 214 A CB -0.541 18.428 19.000 -0.051 0.000 0.819 214 A HN 0.204 nan 8.150 nan 0.000 0.448 215 I N -0.916 119.619 120.570 -0.058 0.000 2.233 215 I HA -0.198 3.969 4.170 -0.005 0.000 0.243 215 I C 2.365 178.450 176.117 -0.054 0.000 1.093 215 I CA 1.050 62.302 61.300 -0.080 0.000 1.380 215 I CB -0.333 37.743 38.000 0.126 0.000 1.067 215 I HN 0.260 nan 8.210 nan 0.000 0.413 216 L N 0.173 121.400 121.223 0.006 0.000 2.109 216 L HA -0.128 4.209 4.340 -0.005 0.000 0.207 216 L C 1.981 178.836 176.870 -0.025 0.000 1.086 216 L CA 1.333 56.178 54.840 0.008 0.000 0.760 216 L CB -0.275 41.799 42.059 0.025 0.000 0.910 216 L HN 0.231 nan 8.230 nan 0.000 0.437 217 E N -0.746 119.429 120.200 -0.042 0.000 2.472 217 E HA -0.026 4.322 4.350 -0.005 0.000 0.196 217 E C 0.824 177.377 176.600 -0.078 0.000 1.033 217 E CA 0.202 56.573 56.400 -0.048 0.000 0.886 217 E CB 0.497 30.178 29.700 -0.031 0.000 0.944 217 E HN 0.500 nan 8.360 nan 0.000 0.492 218 E N -0.701 119.419 120.200 -0.132 0.000 2.653 218 E HA 0.067 4.414 4.350 -0.005 0.000 0.218 218 E C 1.062 177.495 176.600 -0.279 0.000 0.911 218 E CA 0.052 56.351 56.400 -0.169 0.000 1.355 218 E CB 0.645 30.250 29.700 -0.159 0.000 1.314 218 E HN -0.057 nan 8.360 nan 0.000 0.686 219 Q N -0.316 119.247 119.800 -0.396 0.000 2.280 219 Q HA 0.211 4.548 4.340 -0.005 0.000 0.228 219 Q C 1.068 176.847 176.000 -0.367 0.000 0.857 219 Q CA 0.890 56.276 55.803 -0.695 0.000 0.939 219 Q CB 1.911 29.690 28.738 -1.598 0.000 1.114 219 Q HN 0.354 nan 8.270 nan 0.000 0.514 220 G N 0.097 108.808 108.800 -0.148 0.000 2.154 220 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.186 220 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.186 220 G C 0.571 175.515 174.900 0.074 0.000 1.000 220 G CA 0.128 45.228 45.100 -0.001 0.000 0.664 220 G HN 0.720 nan 8.290 nan 0.000 0.513 221 G N -1.078 107.761 108.800 0.066 0.000 2.693 221 G HA2 0.039 3.996 3.960 -0.005 0.000 0.226 221 G HA3 0.039 3.996 3.960 -0.005 0.000 0.226 221 G C 0.846 175.866 174.900 0.201 0.000 1.354 221 G CA 0.182 45.352 45.100 0.117 0.000 0.873 221 G HN 1.489 nan 8.290 nan 0.000 0.562 222 L N 0.461 121.786 121.223 0.169 0.000 2.034 222 L HA -0.073 4.265 4.340 -0.005 0.000 0.217 222 L C 3.425 180.398 176.870 0.172 0.000 1.077 222 L CA 3.693 58.637 54.840 0.174 0.000 0.769 222 L CB -1.190 40.946 42.059 0.130 0.000 0.890 222 L HN 1.713 nan 8.230 nan 0.000 0.435 223 A N -1.286 121.625 122.820 0.152 0.000 1.884 223 A HA -0.356 3.962 4.320 -0.005 0.000 0.219 223 A C 2.140 179.823 177.584 0.164 0.000 1.197 223 A CA 2.282 54.398 52.037 0.133 0.000 0.637 223 A CB -1.755 17.317 19.000 0.120 0.000 0.827 223 A HN 0.767 nan 8.150 nan 0.000 0.450 224 W N 0.119 121.436 121.300 0.029 0.000 2.305 224 W HA -0.225 4.433 4.660 -0.004 0.000 0.308 224 W C 1.759 178.290 176.519 0.020 0.000 1.226 224 W CA 2.229 59.587 57.345 0.022 0.000 1.253 224 W CB -0.413 29.059 29.460 0.021 0.000 1.146 224 W HN 0.319 nan 8.180 nan 0.000 0.507 225 L N 0.810 122.063 121.223 0.050 0.000 2.044 225 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 225 L C 2.551 179.325 176.870 -0.160 0.000 1.075 225 L CA 2.191 56.925 54.840 -0.177 0.000 0.747 225 L CB -1.225 40.875 42.059 0.068 0.000 0.903 225 L HN 0.099 nan 8.230 nan 0.000 0.435 226 Q N -1.044 118.731 119.800 -0.042 0.000 2.124 226 Q HA -0.233 4.105 4.340 -0.005 0.000 0.202 226 Q C 2.078 178.038 176.000 -0.066 0.000 0.977 226 Q CA 1.402 57.186 55.803 -0.032 0.000 0.850 226 Q CB -0.229 28.519 28.738 0.016 0.000 0.901 226 Q HN 0.554 nan 8.270 nan 0.000 0.429 227 Q N 0.631 120.380 119.800 -0.085 0.000 2.135 227 Q HA -0.140 4.197 4.340 -0.005 0.000 0.204 227 Q C 2.168 178.087 176.000 -0.135 0.000 0.981 227 Q CA 1.087 56.836 55.803 -0.090 0.000 0.856 227 Q CB -0.342 28.346 28.738 -0.083 0.000 0.902 227 Q HN 0.485 nan 8.270 nan 0.000 0.425 228 L N 0.118 121.204 121.223 -0.228 0.000 2.263 228 L HA -0.190 4.147 4.340 -0.005 0.000 0.216 228 L C 2.498 179.298 176.870 -0.118 0.000 1.111 228 L CA 1.012 55.720 54.840 -0.220 0.000 0.773 228 L CB -0.403 41.465 42.059 -0.320 0.000 0.906 228 L HN 0.189 nan 8.230 nan 0.000 0.439 229 R N -0.038 120.409 120.500 -0.088 0.000 2.148 229 R HA -0.131 4.206 4.340 -0.005 0.000 0.227 229 R C 1.866 178.145 176.300 -0.035 0.000 1.103 229 R CA 1.043 57.114 56.100 -0.049 0.000 0.983 229 R CB -0.006 30.275 30.300 -0.033 0.000 0.874 229 R HN 0.456 nan 8.270 nan 0.000 0.451 230 E N -0.307 119.869 120.200 -0.039 0.000 2.400 230 E HA 0.041 4.388 4.350 -0.005 0.000 0.195 230 E C 0.292 176.876 176.600 -0.026 0.000 1.012 230 E CA -0.168 56.217 56.400 -0.025 0.000 0.875 230 E CB 0.517 30.206 29.700 -0.019 0.000 0.859 230 E HN 0.009 nan 8.360 nan 0.000 0.498 231 S N 0.579 116.254 115.700 -0.042 0.000 2.624 231 S HA 0.134 4.601 4.470 -0.005 0.000 0.263 231 S C 0.274 174.866 174.600 -0.014 0.000 1.287 231 S CA -0.555 57.622 58.200 -0.038 0.000 0.990 231 S CB 0.812 63.968 63.200 -0.074 0.000 0.950 231 S HN 0.227 nan 8.310 nan 0.000 0.561 232 S N 2.023 117.721 115.700 -0.003 0.000 2.617 232 S HA 0.206 4.674 4.470 -0.005 0.000 0.269 232 S C 0.813 175.452 174.600 0.065 0.000 1.292 232 S CA -0.391 57.825 58.200 0.027 0.000 1.010 232 S CB 0.292 63.501 63.200 0.014 0.000 0.944 232 S HN 0.809 nan 8.310 nan 0.000 0.536 233 Y N 2.206 122.485 120.300 -0.035 0.000 2.081 233 Y HA -0.175 4.372 4.550 -0.005 0.000 0.280 233 Y C 1.927 177.827 175.900 0.000 0.000 1.163 233 Y CA 2.516 60.599 58.100 -0.027 0.000 1.135 233 Y CB -1.111 37.325 38.460 -0.041 0.000 0.970 233 Y HN 0.820 nan 8.280 nan 0.000 0.498 234 E N 0.310 120.349 120.200 -0.268 0.000 2.085 234 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 234 E C 2.147 178.652 176.600 -0.158 0.000 0.994 234 E CA 1.627 57.818 56.400 -0.349 0.000 0.801 234 E CB -0.333 29.244 29.700 -0.204 0.000 0.743 234 E HN 0.594 nan 8.360 nan 0.000 0.453 235 E N 0.350 120.501 120.200 -0.081 0.000 2.015 235 E HA -0.117 4.230 4.350 -0.005 0.000 0.191 235 E C 1.965 178.532 176.600 -0.055 0.000 0.991 235 E CA 1.395 57.766 56.400 -0.049 0.000 0.802 235 E CB -0.444 29.235 29.700 -0.036 0.000 0.759 235 E HN 0.216 nan 8.360 nan 0.000 0.447 236 A N -0.064 122.723 122.820 -0.055 0.000 1.884 236 A HA -0.314 4.003 4.320 -0.005 0.000 0.219 236 A C 2.184 179.728 177.584 -0.067 0.000 1.197 236 A CA 2.364 54.352 52.037 -0.082 0.000 0.637 236 A CB -1.267 17.716 19.000 -0.029 0.000 0.827 236 A HN 0.592 nan 8.150 nan 0.000 0.450 237 H N -0.411 118.584 119.070 -0.126 0.000 2.352 237 H HA -0.125 4.428 4.556 -0.005 0.000 0.299 237 H C 2.316 177.581 175.328 -0.104 0.000 1.097 237 H CA 2.727 58.696 56.048 -0.132 0.000 1.311 237 H CB 0.017 29.599 29.762 -0.300 0.000 1.377 237 H HN 0.358 nan 8.280 nan 0.000 0.504 238 K N -0.005 120.389 120.400 -0.009 0.000 2.025 238 K HA -0.011 4.306 4.320 -0.005 0.000 0.207 238 K C 2.483 179.073 176.600 -0.017 0.000 1.049 238 K CA 1.056 57.339 56.287 -0.007 0.000 0.933 238 K CB -1.022 31.486 32.500 0.013 0.000 0.714 238 K HN 0.533 nan 8.250 nan 0.000 0.438 239 A N 1.131 123.950 122.820 -0.001 0.000 1.873 239 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 239 A C 2.408 180.071 177.584 0.131 0.000 1.193 239 A CA 2.121 54.220 52.037 0.102 0.000 0.629 239 A CB -0.806 18.163 19.000 -0.052 0.000 0.826 239 A HN 0.489 nan 8.150 nan 0.000 0.447 240 L N -0.782 120.410 121.223 -0.051 0.000 2.013 240 L HA -0.298 4.039 4.340 -0.005 0.000 0.212 240 L C 2.664 179.505 176.870 -0.048 0.000 1.073 240 L CA 1.554 56.364 54.840 -0.050 0.000 0.753 240 L CB -0.766 41.191 42.059 -0.170 0.000 0.890 240 L HN 0.512 nan 8.230 nan 0.000 0.432 241 C N 0.227 119.442 119.300 -0.141 0.000 2.399 241 C HA -0.144 4.313 4.460 -0.005 0.000 0.296 241 C C 2.585 177.546 174.990 -0.048 0.000 1.415 241 C CA 0.763 59.705 59.018 -0.126 0.000 1.798 241 C CB -1.237 26.412 27.740 -0.151 0.000 1.802 241 C HN 0.576 nan 8.230 nan 0.000 0.549 242 I N -1.684 118.891 120.570 0.009 0.000 2.761 242 I HA 0.070 4.237 4.170 -0.005 0.000 0.261 242 I C 0.577 176.684 176.117 -0.016 0.000 1.198 242 I CA 0.672 61.974 61.300 0.004 0.000 1.482 242 I CB -0.473 37.540 38.000 0.022 0.000 1.100 242 I HN 0.078 nan 8.210 nan 0.000 0.445 243 L N 4.320 125.540 121.223 -0.005 0.000 2.455 243 L HA 0.249 4.586 4.340 -0.005 0.000 0.272 243 L C -1.940 174.882 176.870 -0.080 0.000 1.174 243 L CA -1.737 53.084 54.840 -0.030 0.000 0.869 243 L CB -0.342 41.710 42.059 -0.011 0.000 1.130 243 L HN -0.003 nan 8.230 nan 0.000 0.474 244 P HA -0.018 nan 4.420 nan 0.000 0.264 244 P C 0.805 177.886 177.300 -0.365 0.000 1.193 244 P CA 0.734 63.773 63.100 -0.102 0.000 0.763 244 P CB 1.037 32.780 31.700 0.072 0.000 0.810 245 G N 1.697 109.975 108.800 -0.870 0.000 2.199 245 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.254 245 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.254 245 G C -0.105 174.463 174.900 -0.554 0.000 0.982 245 G CA -0.040 44.143 45.100 -1.528 0.000 0.632 245 G HN 0.545 nan 8.290 nan 0.000 0.529 246 V N 1.798 121.519 119.914 -0.323 0.000 2.311 246 V HA 0.709 4.826 4.120 -0.005 0.000 0.275 246 V C 1.106 177.116 176.094 -0.140 0.000 1.022 246 V CA 0.061 62.252 62.300 -0.181 0.000 0.830 246 V CB 0.769 32.504 31.823 -0.147 0.000 1.012 246 V HN 0.665 nan 8.190 nan 0.000 0.452 247 G N 3.030 111.774 108.800 -0.095 0.000 2.606 247 G HA2 0.358 4.315 3.960 -0.005 0.000 0.262 247 G HA3 0.358 4.315 3.960 -0.005 0.000 0.262 247 G C 0.985 175.862 174.900 -0.038 0.000 1.394 247 G CA 0.331 45.399 45.100 -0.053 0.000 1.044 247 G HN 0.504 nan 8.290 nan 0.000 0.553 248 T N 0.034 114.611 114.554 0.039 0.000 2.746 248 T HA -0.105 4.242 4.350 -0.005 0.000 0.267 248 T C 2.262 177.064 174.700 0.169 0.000 1.039 248 T CA 1.315 63.512 62.100 0.162 0.000 1.142 248 T CB -0.104 68.873 68.868 0.182 0.000 0.866 248 T HN 0.350 nan 8.240 nan 0.000 0.444 249 K N 1.289 121.743 120.400 0.090 0.000 1.984 249 K HA -0.037 4.280 4.320 -0.005 0.000 0.209 249 K C 2.325 178.927 176.600 0.003 0.000 1.046 249 K CA 1.159 57.484 56.287 0.064 0.000 0.934 249 K CB -0.885 31.660 32.500 0.075 0.000 0.717 249 K HN 0.222 nan 8.250 nan 0.000 0.438 250 V N 1.894 121.807 119.914 -0.001 0.000 2.324 250 V HA -0.294 3.823 4.120 -0.005 0.000 0.250 250 V C 2.632 178.668 176.094 -0.097 0.000 1.060 250 V CA 2.149 64.427 62.300 -0.036 0.000 1.042 250 V CB -0.907 30.928 31.823 0.021 0.000 0.650 250 V HN 0.485 nan 8.190 nan 0.000 0.450 251 A N -0.506 122.259 122.820 -0.092 0.000 1.908 251 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 251 A C 2.057 179.642 177.584 0.002 0.000 1.181 251 A CA 2.074 54.025 52.037 -0.143 0.000 0.627 251 A CB -0.621 18.108 19.000 -0.452 0.000 0.818 251 A HN 0.545 nan 8.150 nan 0.000 0.445 252 D N -0.480 119.989 120.400 0.116 0.000 2.117 252 D HA -0.117 4.520 4.640 -0.005 0.000 0.197 252 D C 2.077 178.332 176.300 -0.075 0.000 0.987 252 D CA 1.366 55.452 54.000 0.143 0.000 0.829 252 D CB -0.518 40.356 40.800 0.124 0.000 0.961 252 D HN 0.445 nan 8.370 nan 0.000 0.460 253 C N 0.572 119.733 119.300 -0.232 0.000 2.413 253 C HA -0.109 4.348 4.460 -0.005 0.000 0.276 253 C C 2.849 177.593 174.990 -0.410 0.000 1.248 253 C CA 0.184 58.900 59.018 -0.503 0.000 1.742 253 C CB -0.992 26.116 27.740 -1.053 0.000 2.017 253 C HN 0.349 nan 8.230 nan 0.000 0.481 254 I N -0.039 120.370 120.570 -0.268 0.000 2.202 254 I HA -0.199 3.968 4.170 -0.005 0.000 0.242 254 I C 2.579 178.641 176.117 -0.092 0.000 1.091 254 I CA 1.323 62.540 61.300 -0.138 0.000 1.368 254 I CB -0.668 37.280 38.000 -0.087 0.000 1.058 254 I HN 0.358 nan 8.210 nan 0.000 0.410 255 C N 0.517 119.791 119.300 -0.043 0.000 2.413 255 C HA -0.161 4.297 4.460 -0.005 0.000 0.276 255 C C 2.782 177.731 174.990 -0.069 0.000 1.248 255 C CA 0.606 59.628 59.018 0.006 0.000 1.742 255 C CB -0.969 26.881 27.740 0.183 0.000 2.017 255 C HN 0.514 nan 8.230 nan 0.000 0.481 256 L N 0.464 121.615 121.223 -0.120 0.000 2.027 256 L HA -0.041 4.296 4.340 -0.005 0.000 0.206 256 L C 2.213 178.990 176.870 -0.154 0.000 1.074 256 L CA 2.093 56.842 54.840 -0.152 0.000 0.745 256 L CB -0.526 41.420 42.059 -0.188 0.000 0.898 256 L HN 0.295 nan 8.230 nan 0.000 0.433 257 M N -1.852 117.641 119.600 -0.179 0.000 2.509 257 M HA 0.191 4.668 4.480 -0.005 0.000 0.250 257 M C 1.534 177.768 176.300 -0.109 0.000 1.132 257 M CA 0.847 56.044 55.300 -0.172 0.000 1.080 257 M CB 0.130 32.630 32.600 -0.166 0.000 1.408 257 M HN 0.394 nan 8.290 nan 0.000 0.484 258 A N -0.428 122.347 122.820 -0.076 0.000 2.027 258 A HA 0.347 4.664 4.320 -0.005 0.000 0.196 258 A C 1.324 178.885 177.584 -0.038 0.000 1.573 258 A CA -0.176 51.834 52.037 -0.045 0.000 1.097 258 A CB 0.248 19.233 19.000 -0.025 0.000 1.196 258 A HN 0.340 nan 8.150 nan 0.000 0.462 259 L N 0.634 121.830 121.223 -0.045 0.000 2.685 259 L HA 0.193 4.530 4.340 -0.005 0.000 0.233 259 L C -0.579 176.273 176.870 -0.029 0.000 1.173 259 L CA -0.126 54.691 54.840 -0.039 0.000 0.961 259 L CB -0.204 41.829 42.059 -0.043 0.000 1.217 259 L HN 0.203 nan 8.230 nan 0.000 0.478 260 D N 0.971 121.356 120.400 -0.025 0.000 2.708 260 D HA -0.141 4.496 4.640 -0.005 0.000 0.236 260 D C -0.086 176.179 176.300 -0.058 0.000 1.146 260 D CA 0.830 54.819 54.000 -0.018 0.000 0.662 260 D CB -0.609 40.185 40.800 -0.010 0.000 1.059 260 D HN 0.255 nan 8.370 nan 0.000 0.428 261 K N 0.304 120.653 120.400 -0.085 0.000 2.459 261 K HA 0.220 4.538 4.320 -0.005 0.000 0.218 261 K C -1.577 174.880 176.600 -0.238 0.000 1.067 261 K CA -1.587 54.590 56.287 -0.183 0.000 1.045 261 K CB 1.405 33.784 32.500 -0.201 0.000 1.623 261 K HN 0.078 nan 8.250 nan 0.000 0.509 262 P HA -0.163 nan 4.420 nan 0.000 0.230 262 P C 0.743 177.931 177.300 -0.188 0.000 1.158 262 P CA 0.975 63.974 63.100 -0.168 0.000 0.769 262 P CB 0.472 31.762 31.700 -0.682 0.000 0.807 263 Q N -0.514 119.101 119.800 -0.308 0.000 2.360 263 Q HA 0.176 4.514 4.340 -0.005 0.000 0.202 263 Q C 0.574 176.356 176.000 -0.364 0.000 0.915 263 Q CA -0.016 55.641 55.803 -0.244 0.000 0.943 263 Q CB -0.438 28.176 28.738 -0.207 0.000 1.064 263 Q HN 0.026 nan 8.270 nan 0.000 0.511 264 A N 1.238 123.731 122.820 -0.545 0.000 2.450 264 A HA 0.458 4.775 4.320 -0.005 0.000 0.255 264 A C -0.369 177.099 177.584 -0.193 0.000 1.096 264 A CA -0.324 51.377 52.037 -0.561 0.000 0.778 264 A CB 0.603 19.296 19.000 -0.512 0.000 1.031 264 A HN 0.150 nan 8.150 nan 0.000 0.494 265 V N 5.607 125.463 119.914 -0.097 0.000 2.380 265 V HA 0.310 4.427 4.120 -0.005 0.000 0.286 265 V C -2.568 173.491 176.094 -0.059 0.000 1.015 265 V CA -1.380 60.883 62.300 -0.062 0.000 0.834 265 V CB 1.556 33.354 31.823 -0.043 0.000 1.009 265 V HN 0.786 nan 8.190 nan 0.000 0.428 266 P HA 0.229 nan 4.420 nan 0.000 0.280 266 P C -0.399 176.887 177.300 -0.024 0.000 1.300 266 P CA -0.092 62.987 63.100 -0.035 0.000 0.785 266 P CB 0.952 32.599 31.700 -0.088 0.000 0.874 267 V N 1.429 121.351 119.914 0.013 0.000 2.407 267 V HA 0.722 4.840 4.120 -0.005 0.000 0.278 267 V C -0.249 175.944 176.094 0.165 0.000 1.037 267 V CA -0.495 61.840 62.300 0.059 0.000 0.900 267 V CB 1.270 33.135 31.823 0.069 0.000 0.983 267 V HN 0.496 nan 8.190 nan 0.000 0.459 268 D N 3.319 123.866 120.400 0.245 0.000 2.781 268 D HA 0.261 4.898 4.640 -0.005 0.000 0.295 268 D C 0.819 177.267 176.300 0.246 0.000 1.143 268 D CA -0.224 53.920 54.000 0.240 0.000 1.076 268 D CB 1.464 42.444 40.800 0.299 0.000 1.444 268 D HN 0.314 nan 8.370 nan 0.000 0.567 269 V N 0.027 120.005 119.914 0.107 0.000 2.392 269 V HA -0.281 3.837 4.120 -0.005 0.000 0.249 269 V C 2.042 178.044 176.094 -0.153 0.000 1.059 269 V CA 1.972 64.212 62.300 -0.101 0.000 1.051 269 V CB -0.896 30.792 31.823 -0.225 0.000 0.658 269 V HN 0.515 nan 8.190 nan 0.000 0.455 270 H N -0.427 118.681 119.070 0.063 0.000 2.265 270 H HA -0.248 4.305 4.556 -0.004 0.000 0.295 270 H C 2.551 178.088 175.328 0.348 0.000 1.084 270 H CA 2.991 59.134 56.048 0.158 0.000 1.261 270 H CB -0.579 29.344 29.762 0.267 0.000 1.360 270 H HN 0.553 nan 8.280 nan 0.000 0.487 271 M N 0.026 120.004 119.600 0.629 0.000 2.106 271 M HA -0.184 4.293 4.480 -0.005 0.000 0.259 271 M C 2.451 178.958 176.300 0.345 0.000 1.068 271 M CA 2.095 57.672 55.300 0.461 0.000 1.100 271 M CB -1.921 30.667 32.600 -0.020 0.000 1.351 271 M HN 0.366 nan 8.290 nan 0.000 0.404 272 W N -0.258 121.125 121.300 0.139 0.000 2.354 272 W HA -0.118 4.539 4.660 -0.005 0.000 0.315 272 W C 2.476 179.175 176.519 0.299 0.000 1.206 272 W CA 2.161 59.602 57.345 0.161 0.000 1.290 272 W CB -0.900 28.637 29.460 0.128 0.000 1.152 272 W HN 0.672 nan 8.180 nan 0.000 0.489 273 H N -0.933 118.389 119.070 0.420 0.000 2.289 273 H HA -0.215 4.338 4.556 -0.005 0.000 0.296 273 H C 2.208 177.700 175.328 0.273 0.000 1.091 273 H CA 1.658 57.882 56.048 0.294 0.000 1.274 273 H CB -0.465 29.420 29.762 0.205 0.000 1.364 273 H HN 0.094 nan 8.280 nan 0.000 0.490 274 I N 0.690 121.534 120.570 0.458 0.000 2.179 274 I HA -0.281 3.887 4.170 -0.005 0.000 0.242 274 I C 2.860 179.258 176.117 0.468 0.000 1.088 274 I CA 0.837 62.395 61.300 0.430 0.000 1.357 274 I CB -0.321 37.986 38.000 0.511 0.000 1.051 274 I HN 0.304 nan 8.210 nan 0.000 0.409 275 A N 0.165 123.250 122.820 0.443 0.000 1.908 275 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 275 A C 2.246 180.008 177.584 0.296 0.000 1.181 275 A CA 1.723 53.961 52.037 0.334 0.000 0.627 275 A CB -0.614 18.279 19.000 -0.178 0.000 0.818 275 A HN 0.493 nan 8.150 nan 0.000 0.445 276 Q N -1.342 118.613 119.800 0.259 0.000 2.049 276 Q HA -0.121 4.216 4.340 -0.005 0.000 0.198 276 Q C 2.452 178.545 176.000 0.154 0.000 0.971 276 Q CA 1.382 57.312 55.803 0.212 0.000 0.833 276 Q CB -0.184 28.699 28.738 0.241 0.000 0.896 276 Q HN 0.687 nan 8.270 nan 0.000 0.434 277 R N 0.588 121.184 120.500 0.160 0.000 2.073 277 R HA -0.118 4.219 4.340 -0.005 0.000 0.229 277 R C 0.784 177.085 176.300 0.002 0.000 1.120 277 R CA 1.508 57.657 56.100 0.081 0.000 0.967 277 R CB 0.238 30.593 30.300 0.091 0.000 0.862 277 R HN 0.217 nan 8.270 nan 0.000 0.436 278 D N -1.189 119.197 120.400 -0.024 0.000 2.367 278 D HA -0.021 4.616 4.640 -0.005 0.000 0.207 278 D C 0.243 176.196 176.300 -0.579 0.000 1.034 278 D CA 0.683 54.433 54.000 -0.417 0.000 0.861 278 D CB 0.449 40.781 40.800 -0.780 0.000 0.943 278 D HN 0.326 nan 8.370 nan 0.000 0.515 279 Y N -0.167 120.137 120.300 0.007 0.000 2.672 279 Y HA 0.144 4.691 4.550 -0.005 0.000 0.252 279 Y C 0.644 176.569 175.900 0.041 0.000 1.132 279 Y CA -0.395 57.746 58.100 0.070 0.000 1.228 279 Y CB 0.465 39.038 38.460 0.188 0.000 1.310 279 Y HN -0.274 nan 8.280 nan 0.000 0.549 280 S N 0.128 115.899 115.700 0.118 0.000 3.477 280 S HA -0.276 4.191 4.470 -0.005 0.000 0.357 280 S C -0.019 174.594 174.600 0.022 0.000 1.083 280 S CA 0.671 58.894 58.200 0.037 0.000 1.042 280 S CB -1.488 61.707 63.200 -0.008 0.000 0.911 280 S HN 0.635 nan 8.310 nan 0.000 0.490 281 W N 2.766 123.977 121.300 -0.149 0.000 2.170 281 W HA 0.519 5.177 4.660 -0.004 0.000 0.336 281 W C 0.550 176.946 176.519 -0.206 0.000 1.283 281 W CA 0.536 57.665 57.345 -0.359 0.000 1.224 281 W CB 0.360 29.354 29.460 -0.776 0.000 1.132 281 W HN 0.508 nan 8.180 nan 0.000 0.571 282 H N 2.718 120.793 119.070 -1.659 0.000 3.046 282 H HA 0.516 5.070 4.556 -0.005 0.000 0.363 282 H C -2.742 171.427 175.328 -1.930 0.000 1.203 282 H CA -2.710 52.492 56.048 -1.410 0.000 1.169 282 H CB 1.182 30.561 29.762 -0.639 0.000 1.851 282 H HN 0.085 nan 8.280 nan 0.000 0.546 283 P HA 0.025 nan 4.420 nan 0.000 0.265 283 P C 0.094 176.978 177.300 -0.693 0.000 1.193 283 P CA 0.159 62.754 63.100 -0.841 0.000 0.765 283 P CB 1.254 32.820 31.700 -0.222 0.000 0.823 284 T N 0.584 114.837 114.554 -0.501 0.000 3.065 284 T HA 0.121 4.468 4.350 -0.005 0.000 0.234 284 T C 1.287 175.875 174.700 -0.188 0.000 1.017 284 T CA 1.327 63.204 62.100 -0.371 0.000 1.292 284 T CB -1.063 67.639 68.868 -0.277 0.000 1.005 284 T HN 0.557 nan 8.240 nan 0.000 0.423 289 K N -0.146 120.299 120.400 0.076 0.000 2.483 289 K HA 0.627 4.944 4.320 -0.005 0.000 0.206 289 K C 0.701 177.415 176.600 0.191 0.000 1.086 289 K CA 1.095 57.449 56.287 0.112 0.000 1.052 289 K CB 0.760 33.300 32.500 0.067 0.000 0.904 289 K HN 2.283 nan 8.250 nan 0.000 0.557 290 G N 0.380 109.255 108.800 0.126 0.000 2.816 290 G HA2 0.600 4.558 3.960 -0.005 0.000 0.288 290 G HA3 0.600 4.558 3.960 -0.005 0.000 0.288 290 G C -3.133 171.642 174.900 -0.209 0.000 1.334 290 G CA -1.813 43.261 45.100 -0.043 0.000 0.978 290 G HN -0.006 nan 8.290 nan 0.000 0.493 291 P HA 0.365 nan 4.420 nan 0.000 0.264 291 P C -0.650 176.534 177.300 -0.195 0.000 1.229 291 P CA 0.071 62.762 63.100 -0.681 0.000 0.780 291 P CB 0.266 31.406 31.700 -0.933 0.000 0.808 292 C N 5.084 124.386 119.300 0.003 0.000 3.321 292 C HA 0.294 4.751 4.460 -0.005 0.000 0.329 292 C C -1.402 173.642 174.990 0.090 0.000 1.394 292 C CA -1.367 57.672 59.018 0.035 0.000 1.291 292 C CB 1.677 29.438 27.740 0.036 0.000 1.606 292 C HN 0.353 nan 8.230 nan 0.000 0.463 293 P HA -0.224 nan 4.420 nan 0.000 0.218 293 P C 1.297 178.646 177.300 0.081 0.000 1.165 293 P CA 2.086 65.226 63.100 0.068 0.000 0.922 293 P CB 0.091 31.819 31.700 0.046 0.000 0.794 294 Q N -1.344 118.503 119.800 0.078 0.000 2.084 294 Q HA -0.143 4.195 4.340 -0.005 0.000 0.202 294 Q C 2.226 178.301 176.000 0.125 0.000 0.978 294 Q CA 2.214 58.064 55.803 0.078 0.000 0.844 294 Q CB -1.061 27.713 28.738 0.060 0.000 0.898 294 Q HN 0.420 nan 8.270 nan 0.000 0.426 295 T N -1.599 113.074 114.554 0.198 0.000 2.867 295 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 295 T C 1.393 176.295 174.700 0.336 0.000 1.057 295 T CA 1.431 63.734 62.100 0.338 0.000 1.136 295 T CB -0.372 68.824 68.868 0.546 0.000 0.874 295 T HN 0.277 nan 8.240 nan 0.000 0.466 296 N N 0.814 119.690 118.700 0.293 0.000 2.106 296 N HA -0.119 4.618 4.740 -0.005 0.000 0.188 296 N C 2.116 177.663 175.510 0.061 0.000 1.029 296 N CA 1.145 54.327 53.050 0.221 0.000 0.848 296 N CB -0.202 38.403 38.487 0.198 0.000 1.007 296 N HN 0.289 nan 8.380 nan 0.000 0.423 297 K N 1.656 122.090 120.400 0.057 0.000 2.103 297 K HA -0.179 4.139 4.320 -0.005 0.000 0.207 297 K C 1.807 178.399 176.600 -0.014 0.000 1.048 297 K CA 1.482 57.772 56.287 0.006 0.000 0.930 297 K CB -0.311 32.193 32.500 0.008 0.000 0.716 297 K HN 0.356 nan 8.250 nan 0.000 0.444 298 E N -0.598 119.614 120.200 0.021 0.000 2.072 298 E HA -0.122 4.225 4.350 -0.005 0.000 0.190 298 E C 2.090 178.621 176.600 -0.115 0.000 0.982 298 E CA 1.261 57.681 56.400 0.033 0.000 0.803 298 E CB -0.192 29.604 29.700 0.160 0.000 0.755 298 E HN 0.309 nan 8.360 nan 0.000 0.453 299 L N 0.439 121.445 121.223 -0.363 0.000 2.083 299 L HA -0.030 4.307 4.340 -0.005 0.000 0.209 299 L C 2.140 178.683 176.870 -0.544 0.000 1.083 299 L CA 2.321 56.586 54.840 -0.958 0.000 0.752 299 L CB -0.920 40.434 42.059 -1.175 0.000 0.899 299 L HN 0.193 nan 8.230 nan 0.000 0.433 300 G N -1.075 107.573 108.800 -0.254 0.000 2.408 300 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.217 300 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.217 300 G C 1.427 176.268 174.900 -0.098 0.000 1.150 300 G CA 0.930 45.959 45.100 -0.118 0.000 0.776 300 G HN 0.578 nan 8.290 nan 0.000 0.542 301 N N -0.601 118.039 118.700 -0.101 0.000 2.216 301 N HA -0.037 4.700 4.740 -0.005 0.000 0.183 301 N C 1.838 177.273 175.510 -0.125 0.000 1.017 301 N CA 0.637 53.643 53.050 -0.072 0.000 0.861 301 N CB -0.178 38.289 38.487 -0.035 0.000 0.986 301 N HN 0.326 nan 8.380 nan 0.000 0.428 302 F N 1.297 121.027 119.950 -0.367 0.000 2.046 302 F HA -0.140 4.385 4.527 -0.004 0.000 0.297 302 F C 1.649 177.103 175.800 -0.577 0.000 1.123 302 F CA 1.517 59.220 58.000 -0.495 0.000 1.199 302 F CB -0.578 37.943 39.000 -0.799 0.000 0.972 302 F HN -0.042 nan 8.300 nan 0.000 0.474 303 F N 0.099 119.663 119.950 -0.644 0.000 2.269 303 F HA -0.131 4.393 4.527 -0.005 0.000 0.301 303 F C 2.696 178.152 175.800 -0.574 0.000 1.082 303 F CA 1.068 58.498 58.000 -0.949 0.000 1.360 303 F CB -0.383 38.167 39.000 -0.750 0.000 1.041 303 F HN -0.084 nan 8.300 nan 0.000 0.512 304 R N -0.427 119.989 120.500 -0.140 0.000 2.073 304 R HA -0.126 4.211 4.340 -0.005 0.000 0.229 304 R C 2.496 178.745 176.300 -0.084 0.000 1.120 304 R CA 1.281 57.359 56.100 -0.036 0.000 0.967 304 R CB -0.376 29.913 30.300 -0.018 0.000 0.862 304 R HN 0.050 nan 8.270 nan 0.000 0.436 305 S N 0.166 115.751 115.700 -0.192 0.000 2.406 305 S HA -0.080 4.387 4.470 -0.005 0.000 0.228 305 S C 1.684 176.141 174.600 -0.238 0.000 1.020 305 S CA 0.781 58.874 58.200 -0.178 0.000 0.965 305 S CB -0.095 62.993 63.200 -0.186 0.000 0.798 305 S HN 0.282 nan 8.310 nan 0.000 0.488 306 L N 0.316 121.258 121.223 -0.468 0.000 2.049 306 L HA 0.152 4.489 4.340 -0.005 0.000 0.203 306 L C 1.858 178.613 176.870 -0.191 0.000 1.074 306 L CA 1.720 56.260 54.840 -0.501 0.000 0.749 306 L CB -0.754 40.703 42.059 -1.004 0.000 0.907 306 L HN 0.413 nan 8.230 nan 0.000 0.439 307 W N 0.248 121.478 121.300 -0.117 0.000 2.576 307 W HA 0.481 5.138 4.660 -0.005 0.000 0.270 307 W C 1.339 177.971 176.519 0.187 0.000 1.255 307 W CA 0.974 58.301 57.345 -0.031 0.000 1.314 307 W CB -1.327 27.994 29.460 -0.231 0.000 1.101 307 W HN 0.386 nan 8.180 nan 0.000 0.595 308 G N -0.099 108.895 108.800 0.323 0.000 2.500 308 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.209 308 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.209 308 G C -1.973 173.070 174.900 0.239 0.000 1.283 308 G CA -0.361 44.910 45.100 0.284 0.000 0.960 308 G HN -0.164 nan 8.290 nan 0.000 0.528 309 P HA 0.014 nan 4.420 nan 0.000 0.219 309 P C 0.674 178.012 177.300 0.064 0.000 1.146 309 P CA 1.425 64.591 63.100 0.110 0.000 0.808 309 P CB -0.071 31.698 31.700 0.115 0.000 0.779 310 Y N -1.673 118.695 120.300 0.113 0.000 2.756 310 Y HA 0.459 5.006 4.550 -0.005 0.000 0.300 310 Y C 1.862 177.924 175.900 0.269 0.000 1.113 310 Y CA -0.680 57.504 58.100 0.140 0.000 1.291 310 Y CB -0.901 37.581 38.460 0.037 0.000 1.175 310 Y HN -0.101 nan 8.280 nan 0.000 0.534 311 A N 0.093 123.081 122.820 0.279 0.000 1.948 311 A HA -0.186 4.132 4.320 -0.005 0.000 0.220 311 A C 2.563 180.204 177.584 0.095 0.000 1.177 311 A CA 2.043 54.221 52.037 0.234 0.000 0.636 311 A CB -1.057 18.123 19.000 0.300 0.000 0.815 311 A HN 0.591 nan 8.150 nan 0.000 0.449 312 G N -1.516 107.359 108.800 0.124 0.000 2.440 312 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 312 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 312 G C 1.295 176.247 174.900 0.087 0.000 1.154 312 G CA 1.075 46.227 45.100 0.087 0.000 0.767 312 G HN 0.621 nan 8.290 nan 0.000 0.552 313 W N 1.128 122.398 121.300 -0.050 0.000 2.358 313 W HA 0.170 4.828 4.660 -0.004 0.000 0.303 313 W C 3.023 179.294 176.519 -0.412 0.000 1.208 313 W CA 1.108 58.460 57.345 0.011 0.000 1.274 313 W CB -0.853 28.878 29.460 0.452 0.000 1.138 313 W HN 0.288 nan 8.180 nan 0.000 0.515 314 A N -0.255 122.036 122.820 -0.882 0.000 1.873 314 A HA -0.265 4.053 4.320 -0.005 0.000 0.218 314 A C 1.941 178.809 177.584 -1.194 0.000 1.193 314 A CA 1.789 52.594 52.037 -2.052 0.000 0.629 314 A CB -1.415 15.708 19.000 -3.128 0.000 0.826 314 A HN 0.264 nan 8.150 nan 0.000 0.447 315 F N 0.981 120.365 119.950 -0.943 0.000 2.216 315 F HA -0.059 4.465 4.527 -0.005 0.000 0.300 315 F C 2.506 178.139 175.800 -0.278 0.000 1.085 315 F CA 0.690 58.383 58.000 -0.511 0.000 1.326 315 F CB -0.557 38.310 39.000 -0.222 0.000 1.027 315 F HN 0.256 nan 8.300 nan 0.000 0.497 316 A N -0.317 122.292 122.820 -0.351 0.000 1.940 316 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 316 A C 2.361 179.777 177.584 -0.279 0.000 1.176 316 A CA 1.981 53.829 52.037 -0.316 0.000 0.631 316 A CB -1.370 17.478 19.000 -0.253 0.000 0.814 316 A HN 0.236 nan 8.150 nan 0.000 0.446 317 V N 0.210 119.961 119.914 -0.273 0.000 2.332 317 V HA -0.275 3.843 4.120 -0.005 0.000 0.248 317 V C 2.538 178.418 176.094 -0.357 0.000 1.055 317 V CA 2.051 64.218 62.300 -0.222 0.000 1.038 317 V CB -0.760 30.936 31.823 -0.211 0.000 0.651 317 V HN 0.582 nan 8.190 nan 0.000 0.450 318 L N -1.566 119.396 121.223 -0.435 0.000 2.095 318 L HA -0.093 4.244 4.340 -0.005 0.000 0.204 318 L C 2.395 178.972 176.870 -0.488 0.000 1.080 318 L CA 1.553 56.145 54.840 -0.413 0.000 0.759 318 L CB -0.667 41.268 42.059 -0.207 0.000 0.914 318 L HN 0.334 nan 8.230 nan 0.000 0.439 319 F N 1.823 121.251 119.950 -0.870 0.000 2.095 319 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 319 F C 2.216 177.737 175.800 -0.465 0.000 1.104 319 F CA 1.489 59.033 58.000 -0.760 0.000 1.232 319 F CB -0.040 38.435 39.000 -0.874 0.000 0.987 319 F HN 0.048 nan 8.300 nan 0.000 0.475 320 S N -0.598 115.003 115.700 -0.166 0.000 2.945 320 S HA 0.668 5.136 4.470 -0.005 0.000 0.227 320 S C 0.295 174.748 174.600 -0.244 0.000 1.353 320 S CA -0.093 58.021 58.200 -0.144 0.000 1.236 320 S CB 0.268 63.468 63.200 0.000 0.000 1.069 320 S HN 0.465 nan 8.310 nan 0.000 0.509 321 A N 0.248 122.788 122.820 -0.467 0.000 2.709 321 A HA 0.333 4.650 4.320 -0.005 0.000 0.212 321 A C -0.097 177.052 177.584 -0.724 0.000 1.280 321 A CA -0.248 51.204 52.037 -0.976 0.000 1.034 321 A CB 0.184 18.405 19.000 -1.299 0.000 1.255 321 A HN 0.489 nan 8.150 nan 0.000 0.547 322 D N 1.209 121.350 120.400 -0.432 0.000 2.468 322 D HA 0.569 5.206 4.640 -0.005 0.000 0.218 322 D C 0.158 176.366 176.300 -0.153 0.000 1.155 322 D CA 0.519 54.369 54.000 -0.250 0.000 0.924 322 D CB -0.373 40.302 40.800 -0.208 0.000 1.029 322 D HN 0.360 nan 8.370 nan 0.000 0.515 323 L N 0.000 121.174 121.223 -0.081 0.000 2.949 323 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 323 L CA 0.000 54.841 54.840 0.002 0.000 0.813 323 L CB 0.000 42.068 42.059 0.015 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502