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 2pce_1_H DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.840 176.870 -0.050 0.000 1.165 1 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 1 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 2 K N 4.751 125.125 120.400 -0.043 0.000 2.523 2 K HA 0.624 4.944 4.320 0.000 0.000 0.257 2 K C -1.224 175.354 176.600 -0.038 0.000 0.932 2 K CA -0.761 55.502 56.287 -0.041 0.000 0.812 2 K CB 2.348 34.829 32.500 -0.032 0.000 1.326 2 K HN 0.553 nan 8.250 nan 0.000 0.433 3 I N 2.038 122.586 120.570 -0.038 0.000 2.496 3 I HA -0.001 4.169 4.170 0.000 0.000 0.285 3 I C 1.413 177.516 176.117 -0.024 0.000 1.080 3 I CA 0.461 61.741 61.300 -0.033 0.000 1.404 3 I CB 1.098 39.078 38.000 -0.035 0.000 1.403 3 I HN 0.835 nan 8.210 nan 0.000 0.539 4 T N 2.321 116.863 114.554 -0.020 0.000 2.964 4 T HA 0.262 4.612 4.350 0.000 0.000 0.249 4 T C 0.605 175.307 174.700 0.003 0.000 1.000 4 T CA -0.319 61.776 62.100 -0.009 0.000 0.992 4 T CB 0.361 69.222 68.868 -0.011 0.000 1.087 4 T HN 0.541 nan 8.240 nan 0.000 0.489 5 R N 0.199 120.698 120.500 -0.002 0.000 2.584 5 R HA 0.685 5.025 4.340 0.000 0.000 0.276 5 R C -2.082 174.222 176.300 0.007 0.000 1.046 5 R CA -0.782 55.327 56.100 0.014 0.000 0.906 5 R CB 1.661 31.960 30.300 -0.002 0.000 1.215 5 R HN 0.279 nan 8.270 nan 0.000 0.449 6 I N 2.860 123.466 120.570 0.060 0.000 2.466 6 I HA 0.358 4.528 4.170 0.000 0.000 0.289 6 I C -1.044 175.126 176.117 0.089 0.000 1.026 6 I CA -0.946 60.388 61.300 0.058 0.000 1.078 6 I CB 2.224 40.261 38.000 0.062 0.000 1.249 6 I HN 0.469 nan 8.210 nan 0.000 0.429 7 D N 6.390 126.786 120.400 -0.006 0.000 2.375 7 D HA 0.527 5.167 4.640 0.000 0.000 0.247 7 D C -0.601 175.598 176.300 -0.168 0.000 1.061 7 D CA -0.195 53.745 54.000 -0.100 0.000 0.834 7 D CB 2.311 43.027 40.800 -0.140 0.000 1.247 7 D HN 0.137 nan 8.370 nan 0.000 0.489 8 I N 2.662 123.105 120.570 -0.212 0.000 2.378 8 I HA 0.298 4.468 4.170 0.000 0.000 0.291 8 I C 0.167 176.116 176.117 -0.280 0.000 0.992 8 I CA -0.522 60.703 61.300 -0.125 0.000 1.154 8 I CB 1.032 39.055 38.000 0.038 0.000 1.315 8 I HN 0.288 nan 8.210 nan 0.000 0.448 9 H N 5.090 124.234 119.070 0.124 0.000 2.679 9 H HA 0.565 5.121 4.556 0.000 0.000 0.367 9 H C -0.645 174.746 175.328 0.105 0.000 1.162 9 H CA -0.824 55.295 56.048 0.119 0.000 1.181 9 H CB 3.156 33.015 29.762 0.162 0.000 1.693 9 H HN 0.472 nan 8.280 nan 0.000 0.538 10 R N 1.242 121.865 120.500 0.206 0.000 2.532 10 R HA 0.423 4.763 4.340 0.000 0.000 0.297 10 R C -1.292 175.081 176.300 0.121 0.000 0.984 10 R CA -0.353 55.832 56.100 0.141 0.000 0.884 10 R CB 2.058 32.417 30.300 0.100 0.000 1.182 10 R HN 0.732 nan 8.270 nan 0.000 0.442 11 T N 1.406 116.024 114.554 0.106 0.000 2.864 11 T HA 0.229 4.579 4.350 0.000 0.000 0.299 11 T C -1.703 173.043 174.700 0.078 0.000 1.166 11 T CA -0.622 61.527 62.100 0.081 0.000 1.007 11 T CB 1.702 70.610 68.868 0.067 0.000 1.219 11 T HN 0.662 nan 8.240 nan 0.000 0.506 12 D N 1.391 121.829 120.400 0.063 0.000 2.177 12 D HA 0.534 5.174 4.640 0.000 0.000 0.247 12 D C -0.678 175.661 176.300 0.066 0.000 1.063 12 D CA -0.353 53.684 54.000 0.062 0.000 0.867 12 D CB 0.670 41.493 40.800 0.039 0.000 1.168 12 D HN 0.388 nan 8.370 nan 0.000 0.445 13 L N 5.106 126.385 121.223 0.094 0.000 2.324 13 L HA 0.444 4.784 4.340 0.000 0.000 0.274 13 L C -2.266 174.664 176.870 0.100 0.000 1.012 13 L CA -2.036 52.873 54.840 0.116 0.000 0.859 13 L CB 1.534 43.700 42.059 0.178 0.000 1.224 13 L HN 0.240 nan 8.230 nan 0.000 0.429 14 P HA 0.079 nan 4.420 nan 0.000 0.276 14 P C 0.008 177.334 177.300 0.044 0.000 1.230 14 P CA -0.275 62.834 63.100 0.015 0.000 0.776 14 P CB 0.882 32.593 31.700 0.018 0.000 0.888 15 V N 4.113 124.021 119.914 -0.009 0.000 2.814 15 V HA -0.077 4.043 4.120 0.000 0.000 0.307 15 V C 1.206 177.356 176.094 0.093 0.000 1.089 15 V CA 0.479 62.822 62.300 0.073 0.000 1.212 15 V CB -0.344 31.495 31.823 0.026 0.000 0.912 15 V HN 0.522 nan 8.190 nan 0.000 0.497 16 R N 3.193 123.767 120.500 0.123 0.000 2.207 16 R HA 0.559 4.899 4.340 0.000 0.000 0.334 16 R C 0.394 176.758 176.300 0.106 0.000 1.013 16 R CA 0.739 56.894 56.100 0.091 0.000 0.858 16 R CB 0.562 30.907 30.300 0.074 0.000 1.094 16 R HN 1.165 nan 8.270 nan 0.000 0.457 17 G N 2.213 111.059 108.800 0.077 0.000 2.627 17 G HA2 -0.179 3.782 3.960 0.000 0.000 0.214 17 G HA3 -0.179 3.782 3.960 0.000 0.000 0.214 17 G C 0.021 174.973 174.900 0.087 0.000 1.331 17 G CA -0.659 44.488 45.100 0.078 0.000 0.891 17 G HN 0.894 nan 8.290 nan 0.000 0.539 18 G N -1.457 107.390 108.800 0.079 0.000 2.570 18 G HA2 0.586 4.546 3.960 0.000 0.000 0.276 18 G HA3 0.586 4.546 3.960 0.000 0.000 0.276 18 G C 0.718 175.672 174.900 0.089 0.000 1.346 18 G CA 0.292 45.434 45.100 0.071 0.000 1.034 18 G HN 1.642 nan 8.290 nan 0.000 0.512 19 V N -0.044 119.907 119.914 0.063 0.000 2.644 19 V HA -0.072 4.048 4.120 0.000 0.000 0.305 19 V C -0.030 176.098 176.094 0.057 0.000 1.053 19 V CA 0.267 62.565 62.300 -0.005 0.000 1.186 19 V CB -0.177 31.610 31.823 -0.061 0.000 0.895 19 V HN 0.460 nan 8.190 nan 0.000 0.490 20 Y N 6.315 126.630 120.300 0.025 0.000 2.404 20 Y HA 0.393 4.943 4.550 0.000 0.000 0.344 20 Y C 0.829 176.855 175.900 0.211 0.000 0.995 20 Y CA -0.227 57.968 58.100 0.158 0.000 1.201 20 Y CB 0.397 39.028 38.460 0.285 0.000 1.151 20 Y HN 0.571 nan 8.280 nan 0.000 0.517 21 R N 6.900 127.359 120.500 -0.068 0.000 2.393 21 R HA 0.560 4.900 4.340 0.000 0.000 0.310 21 R C -1.160 175.200 176.300 0.099 0.000 0.968 21 R CA -0.734 55.400 56.100 0.056 0.000 0.867 21 R CB 1.474 31.755 30.300 -0.031 0.000 1.124 21 R HN 0.642 nan 8.270 nan 0.000 0.450 22 L N 0.885 122.277 121.223 0.283 0.000 2.304 22 L HA 0.432 4.772 4.340 0.000 0.000 0.268 22 L C 0.604 177.559 176.870 0.141 0.000 1.010 22 L CA -1.103 53.885 54.840 0.247 0.000 0.813 22 L CB 1.804 44.114 42.059 0.418 0.000 1.315 22 L HN 0.710 nan 8.230 nan 0.000 0.445 23 S N -0.312 115.445 115.700 0.094 0.000 2.554 23 S HA 0.201 4.671 4.470 0.000 0.000 0.290 23 S C 0.987 175.618 174.600 0.052 0.000 1.309 23 S CA 0.113 58.338 58.200 0.042 0.000 1.047 23 S CB 0.552 63.752 63.200 0.001 0.000 0.828 23 S HN 1.180 nan 8.310 nan 0.000 0.509 24 G N 1.353 110.166 108.800 0.021 0.000 2.136 24 G HA2 0.195 4.155 3.960 0.000 0.000 0.242 24 G HA3 0.195 4.155 3.960 0.000 0.000 0.242 24 G C 1.156 176.068 174.900 0.020 0.000 0.989 24 G CA 0.463 45.573 45.100 0.018 0.000 0.682 24 G HN 2.495 nan 8.290 nan 0.000 0.522 25 G N -1.234 107.577 108.800 0.020 0.000 2.153 25 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 25 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 25 G C 0.406 175.296 174.900 -0.018 0.000 0.994 25 G CA 0.956 46.058 45.100 0.002 0.000 0.698 25 G HN 1.052 nan 8.290 nan 0.000 0.521 26 R N 0.543 121.050 120.500 0.011 0.000 2.442 26 R HA 0.491 4.831 4.340 0.000 0.000 0.291 26 R C 0.095 176.322 176.300 -0.120 0.000 1.069 26 R CA 0.252 56.316 56.100 -0.059 0.000 1.022 26 R CB 0.623 31.004 30.300 0.134 0.000 0.976 26 R HN 0.491 nan 8.270 nan 0.000 0.443 27 E N 2.278 122.226 120.200 -0.420 0.000 2.293 27 E HA 0.288 4.638 4.350 0.000 0.000 0.270 27 E C -1.453 174.696 176.600 -0.752 0.000 0.879 27 E CA -0.739 55.434 56.400 -0.379 0.000 0.756 27 E CB 2.050 31.584 29.700 -0.276 0.000 1.208 27 E HN 0.407 nan 8.360 nan 0.000 0.428 28 Y N 1.020 121.152 120.300 -0.280 0.000 2.361 28 Y HA 0.307 4.857 4.550 0.000 0.000 0.337 28 Y C 0.807 176.380 175.900 -0.545 0.000 0.965 28 Y CA -0.665 57.200 58.100 -0.392 0.000 1.091 28 Y CB 1.450 39.674 38.460 -0.394 0.000 1.182 28 Y HN 0.626 nan 8.280 nan 0.000 0.450 29 H N 0.549 119.505 119.070 -0.189 0.000 2.615 29 H HA 0.248 4.804 4.556 0.000 0.000 0.275 29 H C 0.280 175.428 175.328 -0.300 0.000 0.981 29 H CA 0.727 56.667 56.048 -0.179 0.000 1.252 29 H CB 1.148 30.838 29.762 -0.119 0.000 1.447 29 H HN 0.570 nan 8.280 nan 0.000 0.498 30 S N -0.551 114.946 115.700 -0.337 0.000 2.643 30 S HA 0.555 5.025 4.470 0.000 0.000 0.270 30 S C -1.743 172.498 174.600 -0.597 0.000 1.166 30 S CA -0.915 57.009 58.200 -0.459 0.000 0.815 30 S CB 1.969 65.082 63.200 -0.146 0.000 1.139 30 S HN 0.118 nan 8.310 nan 0.000 0.472 31 Y N 0.110 120.404 120.300 -0.010 0.000 2.406 31 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 31 Y C -0.684 175.224 175.900 0.013 0.000 0.975 31 Y CA -0.849 57.235 58.100 -0.027 0.000 1.056 31 Y CB 1.626 40.044 38.460 -0.071 0.000 1.210 31 Y HN 0.739 nan 8.280 nan 0.000 0.448 32 D N 2.664 123.170 120.400 0.177 0.000 2.347 32 D HA 0.506 5.146 4.640 0.000 0.000 0.235 32 D C -0.814 175.560 176.300 0.125 0.000 1.149 32 D CA 0.000 54.077 54.000 0.127 0.000 0.850 32 D CB 0.985 41.852 40.800 0.111 0.000 1.061 32 D HN 0.666 nan 8.370 nan 0.000 0.487 33 A N 3.240 126.129 122.820 0.114 0.000 2.312 33 A HA 0.631 4.951 4.320 0.000 0.000 0.326 33 A C -0.130 177.523 177.584 0.115 0.000 1.172 33 A CA -0.613 51.489 52.037 0.109 0.000 0.821 33 A CB 1.074 20.136 19.000 0.103 0.000 1.166 33 A HN 0.483 nan 8.150 nan 0.000 0.493 34 T N 2.678 117.303 114.554 0.117 0.000 2.772 34 T HA 0.541 4.891 4.350 0.000 0.000 0.288 34 T C -0.551 174.250 174.700 0.168 0.000 0.994 34 T CA 0.165 62.346 62.100 0.134 0.000 0.951 34 T CB 0.204 69.136 68.868 0.107 0.000 0.933 34 T HN 0.399 nan 8.240 nan 0.000 0.447 35 I N 3.318 124.027 120.570 0.232 0.000 2.378 35 I HA 0.474 4.644 4.170 0.000 0.000 0.291 35 I C -0.391 175.981 176.117 0.424 0.000 0.992 35 I CA -0.738 60.749 61.300 0.312 0.000 1.154 35 I CB 1.859 40.033 38.000 0.290 0.000 1.315 35 I HN 0.296 nan 8.210 nan 0.000 0.448 36 V N 4.973 125.099 119.914 0.353 0.000 2.495 36 V HA 0.581 4.701 4.120 0.000 0.000 0.298 36 V C -0.105 176.058 176.094 0.115 0.000 1.031 36 V CA -0.558 61.882 62.300 0.232 0.000 0.871 36 V CB 1.965 33.866 31.823 0.129 0.000 0.988 36 V HN 0.834 nan 8.190 nan 0.000 0.432 37 S N 5.617 121.262 115.700 -0.092 0.000 2.501 37 S HA 0.843 5.313 4.470 0.000 0.000 0.301 37 S C -0.849 173.578 174.600 -0.289 0.000 1.096 37 S CA -0.689 57.184 58.200 -0.545 0.000 1.063 37 S CB 1.616 64.256 63.200 -0.933 0.000 1.042 37 S HN 0.500 nan 8.310 nan 0.000 0.494 38 I N 1.458 121.846 120.570 -0.305 0.000 2.545 38 I HA 0.472 4.642 4.170 0.000 0.000 0.292 38 I C -0.350 175.670 176.117 -0.162 0.000 1.040 38 I CA -0.573 60.631 61.300 -0.161 0.000 1.068 38 I CB 2.298 40.244 38.000 -0.089 0.000 1.251 38 I HN 0.692 nan 8.210 nan 0.000 0.424 39 E N 3.259 123.397 120.200 -0.103 0.000 2.212 39 E HA 0.454 4.804 4.350 0.000 0.000 0.268 39 E C -0.784 175.786 176.600 -0.050 0.000 0.902 39 E CA -0.687 55.666 56.400 -0.078 0.000 0.779 39 E CB 2.531 32.194 29.700 -0.061 0.000 1.172 39 E HN 0.663 nan 8.360 nan 0.000 0.409 40 T N -1.386 113.143 114.554 -0.042 0.000 2.944 40 T HA 0.114 4.464 4.350 0.000 0.000 0.284 40 T C 0.840 175.525 174.700 -0.024 0.000 1.010 40 T CA -0.769 61.311 62.100 -0.033 0.000 1.025 40 T CB 1.056 69.905 68.868 -0.033 0.000 1.079 40 T HN 0.479 nan 8.240 nan 0.000 0.516 41 D N 0.423 120.810 120.400 -0.022 0.000 2.218 41 D HA -0.158 4.482 4.640 0.000 0.000 0.204 41 D C 1.766 178.058 176.300 -0.014 0.000 0.976 41 D CA 1.707 55.697 54.000 -0.017 0.000 0.853 41 D CB -1.117 39.673 40.800 -0.017 0.000 0.939 41 D HN 0.729 nan 8.370 nan 0.000 0.481 42 T N -4.483 110.062 114.554 -0.016 0.000 3.148 42 T HA 0.382 4.732 4.350 0.000 0.000 0.253 42 T C 1.719 176.415 174.700 -0.008 0.000 1.134 42 T CA 0.288 62.381 62.100 -0.013 0.000 1.051 42 T CB -0.168 68.690 68.868 -0.015 0.000 0.959 42 T HN 0.462 nan 8.240 nan 0.000 0.525 43 G N 1.053 109.848 108.800 -0.009 0.000 2.141 43 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 43 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 43 G C -0.106 174.794 174.900 -0.001 0.000 0.982 43 G CA -0.051 45.047 45.100 -0.004 0.000 0.662 43 G HN 0.613 nan 8.290 nan 0.000 0.527 44 L N 1.011 122.230 121.223 -0.008 0.000 2.371 44 L HA 0.577 4.917 4.340 0.000 0.000 0.272 44 L C 0.468 177.321 176.870 -0.028 0.000 1.124 44 L CA -0.135 54.702 54.840 -0.005 0.000 0.816 44 L CB 1.371 43.426 42.059 -0.006 0.000 1.129 44 L HN 0.095 nan 8.230 nan 0.000 0.448 45 T N 1.616 116.154 114.554 -0.026 0.000 2.786 45 T HA 0.492 4.842 4.350 0.000 0.000 0.283 45 T C 0.163 174.784 174.700 -0.132 0.000 0.992 45 T CA -0.569 61.461 62.100 -0.118 0.000 0.954 45 T CB 1.513 70.309 68.868 -0.121 0.000 0.934 45 T HN 0.748 nan 8.240 nan 0.000 0.440 46 G N 1.921 110.602 108.800 -0.199 0.000 2.389 46 G HA2 0.606 4.566 3.960 0.000 0.000 0.328 46 G HA3 0.606 4.566 3.960 0.000 0.000 0.328 46 G C -1.486 173.242 174.900 -0.286 0.000 1.133 46 G CA -0.736 44.295 45.100 -0.114 0.000 0.891 46 G HN 0.646 nan 8.290 nan 0.000 0.485 47 W N 0.161 121.503 121.300 0.071 0.000 2.632 47 W HA 0.639 5.299 4.660 0.000 0.000 0.328 47 W C 0.296 176.863 176.519 0.080 0.000 1.044 47 W CA -0.573 56.817 57.345 0.076 0.000 1.225 47 W CB 2.837 32.332 29.460 0.059 0.000 1.396 47 W HN 0.792 nan 8.180 nan 0.000 0.499 48 G N 1.475 110.473 108.800 0.330 0.000 2.638 48 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 48 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 48 G C -2.018 173.014 174.900 0.220 0.000 1.365 48 G CA -0.673 44.564 45.100 0.228 0.000 0.987 48 G HN 0.384 nan 8.290 nan 0.000 0.495 49 E N 0.386 120.685 120.200 0.166 0.000 2.199 49 E HA 0.600 4.950 4.350 0.000 0.000 0.269 49 E C -1.174 175.492 176.600 0.111 0.000 0.899 49 E CA -0.677 55.807 56.400 0.141 0.000 0.772 49 E CB 1.849 31.618 29.700 0.116 0.000 1.155 49 E HN 0.317 nan 8.360 nan 0.000 0.408 50 S N 2.869 118.634 115.700 0.107 0.000 2.779 50 S HA 0.303 4.773 4.470 0.000 0.000 0.293 50 S C -1.275 173.376 174.600 0.084 0.000 1.150 50 S CA -0.488 57.767 58.200 0.090 0.000 1.057 50 S CB 1.248 64.504 63.200 0.094 0.000 1.021 50 S HN 0.466 nan 8.310 nan 0.000 0.485 51 T N 5.490 120.084 114.554 0.067 0.000 3.009 51 T HA 0.563 4.913 4.350 0.000 0.000 0.346 51 T C -3.009 171.729 174.700 0.063 0.000 1.092 51 T CA -1.820 60.320 62.100 0.067 0.000 1.080 51 T CB 0.764 69.672 68.868 0.066 0.000 1.037 51 T HN 0.329 nan 8.240 nan 0.000 0.487 52 P HA 0.080 nan 4.420 nan 0.000 0.266 52 P C -0.659 176.739 177.300 0.163 0.000 1.193 52 P CA -0.231 62.961 63.100 0.154 0.000 0.770 52 P CB 0.141 31.950 31.700 0.182 0.000 0.836 53 F N 3.912 123.836 119.950 -0.044 0.000 2.619 53 F HA 0.322 4.849 4.527 0.000 0.000 0.350 53 F C 1.449 177.328 175.800 0.132 0.000 1.259 53 F CA 0.710 58.597 58.000 -0.188 0.000 1.204 53 F CB -1.099 37.547 39.000 -0.589 0.000 1.556 53 F HN 0.584 nan 8.300 nan 0.000 0.650 54 G N 3.235 112.153 108.800 0.196 0.000 2.629 54 G HA2 -0.389 3.572 3.960 0.000 0.000 0.335 54 G HA3 -0.389 3.572 3.960 0.000 0.000 0.335 54 G C 0.894 175.988 174.900 0.322 0.000 1.347 54 G CA 0.731 46.012 45.100 0.302 0.000 0.979 54 G HN 1.174 nan 8.290 nan 0.000 0.534 55 S N -2.400 113.482 115.700 0.305 0.000 2.666 55 S HA 0.377 4.847 4.470 0.000 0.000 0.239 55 S C 1.200 175.922 174.600 0.203 0.000 1.031 55 S CA 1.087 59.420 58.200 0.222 0.000 1.015 55 S CB 0.550 63.823 63.200 0.121 0.000 0.981 55 S HN 1.810 nan 8.310 nan 0.000 0.547 56 T N -2.230 112.504 114.554 0.301 0.000 3.170 56 T HA 0.296 4.646 4.350 0.000 0.000 0.288 56 T C 0.700 175.605 174.700 0.341 0.000 0.992 56 T CA -0.311 61.946 62.100 0.261 0.000 0.909 56 T CB -0.400 68.599 68.868 0.220 0.000 1.133 56 T HN 0.320 nan 8.240 nan 0.000 0.530 57 Y N 2.940 123.393 120.300 0.255 0.000 2.266 57 Y HA 0.534 5.084 4.550 0.000 0.000 0.294 57 Y C 0.401 176.358 175.900 0.096 0.000 1.127 57 Y CA -0.252 57.971 58.100 0.204 0.000 1.140 57 Y CB 0.334 38.935 38.460 0.235 0.000 1.071 57 Y HN 0.418 nan 8.280 nan 0.000 0.525 58 I N -2.306 118.211 120.570 -0.088 0.000 3.343 58 I HA 0.737 4.907 4.170 0.000 0.000 0.315 58 I C -0.310 175.810 176.117 0.004 0.000 1.153 58 I CA -1.545 59.654 61.300 -0.168 0.000 0.952 58 I CB 1.602 39.459 38.000 -0.238 0.000 1.287 58 I HN -0.103 nan 8.210 nan 0.000 0.472 59 A N 1.807 124.616 122.820 -0.018 0.000 3.026 59 A HA 0.740 5.060 4.320 0.000 0.000 0.272 59 A C 0.166 177.777 177.584 0.044 0.000 1.782 59 A CA 0.413 52.457 52.037 0.012 0.000 1.451 59 A CB -1.700 17.286 19.000 -0.023 0.000 1.081 59 A HN 1.143 nan 8.150 nan 0.000 0.611 60 A N 1.683 124.576 122.820 0.121 0.000 2.604 60 A HA 0.789 5.109 4.320 0.000 0.000 0.295 60 A C -0.791 176.957 177.584 0.274 0.000 1.067 60 A CA -0.413 51.721 52.037 0.163 0.000 0.683 60 A CB 0.901 19.974 19.000 0.122 0.000 1.281 60 A HN 1.480 nan 8.150 nan 0.000 0.407 61 H N -1.815 117.313 119.070 0.097 0.000 3.046 61 H HA 0.748 5.304 4.556 0.000 0.000 0.361 61 H C 0.571 175.962 175.328 0.104 0.000 1.235 61 H CA -0.321 55.792 56.048 0.108 0.000 1.146 61 H CB 1.569 31.387 29.762 0.094 0.000 1.859 61 H HN 0.913 nan 8.280 nan 0.000 0.548 62 A N 1.905 124.766 122.820 0.067 0.000 1.940 62 A HA -0.062 4.258 4.320 0.000 0.000 0.219 62 A C 2.299 179.820 177.584 -0.105 0.000 1.176 62 A CA 1.842 53.883 52.037 0.007 0.000 0.631 62 A CB -1.465 17.581 19.000 0.078 0.000 0.814 62 A HN 0.948 nan 8.150 nan 0.000 0.446 63 G N -0.756 107.945 108.800 -0.165 0.000 2.432 63 G HA2 0.050 4.010 3.960 0.000 0.000 0.219 63 G HA3 0.050 4.010 3.960 0.000 0.000 0.219 63 G C 1.454 176.153 174.900 -0.336 0.000 1.135 63 G CA 1.219 46.227 45.100 -0.153 0.000 0.767 63 G HN 0.693 nan 8.290 nan 0.000 0.550 64 G N 0.281 108.518 108.800 -0.939 0.000 2.403 64 G HA2 -0.101 3.860 3.960 0.000 0.000 0.216 64 G HA3 -0.101 3.860 3.960 0.000 0.000 0.216 64 G C 1.832 176.654 174.900 -0.131 0.000 1.154 64 G CA 1.644 46.468 45.100 -0.461 0.000 0.784 64 G HN 0.359 nan 8.290 nan 0.000 0.538 65 T N 0.944 115.422 114.554 -0.128 0.000 2.635 65 T HA -0.143 4.207 4.350 0.000 0.000 0.267 65 T C 2.463 177.165 174.700 0.003 0.000 1.040 65 T CA 1.349 63.444 62.100 -0.009 0.000 1.156 65 T CB -0.186 68.691 68.868 0.014 0.000 0.863 65 T HN 0.259 nan 8.240 nan 0.000 0.430 66 R N 0.889 121.384 120.500 -0.009 0.000 2.096 66 R HA 0.070 4.410 4.340 0.000 0.000 0.235 66 R C 2.810 179.124 176.300 0.023 0.000 1.127 66 R CA 1.187 57.301 56.100 0.022 0.000 0.968 66 R CB -0.435 29.884 30.300 0.030 0.000 0.861 66 R HN 0.382 nan 8.270 nan 0.000 0.440 67 A N 1.101 123.922 122.820 0.002 0.000 1.969 67 A HA -0.032 4.288 4.320 0.000 0.000 0.218 67 A C 2.315 179.885 177.584 -0.024 0.000 1.169 67 A CA 1.455 53.497 52.037 0.008 0.000 0.635 67 A CB -0.420 18.591 19.000 0.017 0.000 0.810 67 A HN 0.376 nan 8.150 nan 0.000 0.445 68 A N -0.205 122.591 122.820 -0.039 0.000 1.930 68 A HA 0.034 4.354 4.320 0.000 0.000 0.217 68 A C 2.058 179.583 177.584 -0.098 0.000 1.175 68 A CA 1.283 53.252 52.037 -0.113 0.000 0.627 68 A CB -0.544 18.414 19.000 -0.071 0.000 0.815 68 A HN 0.455 nan 8.150 nan 0.000 0.443 69 L N -0.337 120.854 121.223 -0.052 0.000 2.191 69 L HA -0.157 4.183 4.340 0.000 0.000 0.212 69 L C 2.393 179.169 176.870 -0.158 0.000 1.103 69 L CA 0.912 55.700 54.840 -0.087 0.000 0.769 69 L CB -0.453 41.595 42.059 -0.017 0.000 0.908 69 L HN 0.386 nan 8.230 nan 0.000 0.438 70 E N 0.151 120.332 120.200 -0.031 0.000 2.209 70 E HA -0.190 4.160 4.350 0.000 0.000 0.196 70 E C 2.221 178.763 176.600 -0.096 0.000 0.993 70 E CA 1.160 57.588 56.400 0.047 0.000 0.819 70 E CB 0.028 29.794 29.700 0.111 0.000 0.745 70 E HN 0.561 nan 8.360 nan 0.000 0.477 71 L N -0.182 120.961 121.223 -0.134 0.000 2.200 71 L HA -0.015 4.325 4.340 0.000 0.000 0.200 71 L C 2.501 179.250 176.870 -0.203 0.000 1.072 71 L CA 0.344 55.095 54.840 -0.148 0.000 0.787 71 L CB -0.261 41.714 42.059 -0.141 0.000 0.957 71 L HN 0.078 nan 8.230 nan 0.000 0.459 72 L N -0.191 120.903 121.223 -0.215 0.000 2.056 72 L HA -0.135 4.205 4.340 0.000 0.000 0.207 72 L C 2.870 179.579 176.870 -0.268 0.000 1.078 72 L CA 1.064 55.780 54.840 -0.206 0.000 0.749 72 L CB -0.714 41.248 42.059 -0.161 0.000 0.901 72 L HN 0.224 nan 8.230 nan 0.000 0.433 73 A N 1.048 123.609 122.820 -0.432 0.000 1.845 73 A HA -0.116 4.204 4.320 0.000 0.000 0.215 73 A C -0.100 177.189 177.584 -0.491 0.000 1.195 73 A CA 1.723 53.425 52.037 -0.559 0.000 0.616 73 A CB -1.966 16.448 19.000 -0.977 0.000 0.832 73 A HN 0.288 nan 8.150 nan 0.000 0.443 74 P HA -0.075 nan 4.420 nan 0.000 0.225 74 P C 1.324 178.536 177.300 -0.145 0.000 1.148 74 P CA 1.601 64.556 63.100 -0.241 0.000 0.779 74 P CB -0.154 31.468 31.700 -0.129 0.000 0.780 75 A N 0.624 123.345 122.820 -0.166 0.000 1.969 75 A HA -0.093 4.227 4.320 0.000 0.000 0.218 75 A C 2.010 179.541 177.584 -0.089 0.000 1.169 75 A CA 1.428 53.398 52.037 -0.112 0.000 0.635 75 A CB -1.252 17.676 19.000 -0.119 0.000 0.810 75 A HN 0.391 nan 8.150 nan 0.000 0.445 76 I N -3.641 116.870 120.570 -0.099 0.000 4.018 76 I HA 0.359 4.529 4.170 0.000 0.000 0.337 76 I C -0.071 176.011 176.117 -0.058 0.000 1.327 76 I CA -0.418 60.841 61.300 -0.068 0.000 1.100 76 I CB 0.084 38.049 38.000 -0.058 0.000 1.025 76 I HN -0.055 nan 8.210 nan 0.000 0.396 77 L N 3.426 124.613 121.223 -0.061 0.000 2.499 77 L HA 0.260 4.600 4.340 0.000 0.000 0.273 77 L C 1.352 178.204 176.870 -0.029 0.000 1.195 77 L CA 1.048 55.866 54.840 -0.036 0.000 0.882 77 L CB 0.401 42.449 42.059 -0.018 0.000 1.133 77 L HN 0.637 nan 8.230 nan 0.000 0.483 78 G N 3.267 112.051 108.800 -0.026 0.000 2.147 78 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 78 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 78 G C -0.029 174.851 174.900 -0.033 0.000 1.005 78 G CA -0.082 45.002 45.100 -0.026 0.000 0.713 78 G HN 0.484 nan 8.290 nan 0.000 0.515 79 M N -0.003 119.574 119.600 -0.038 0.000 2.598 79 M HA 0.357 4.837 4.480 0.000 0.000 0.317 79 M C -0.167 176.099 176.300 -0.057 0.000 1.201 79 M CA -0.830 54.444 55.300 -0.045 0.000 0.971 79 M CB 1.190 33.766 32.600 -0.041 0.000 1.657 79 M HN 0.102 nan 8.290 nan 0.000 0.470 80 D N 3.577 123.934 120.400 -0.071 0.000 2.338 80 D HA 0.128 4.768 4.640 0.000 0.000 0.255 80 D C -1.681 174.538 176.300 -0.135 0.000 1.237 80 D CA -1.809 52.133 54.000 -0.097 0.000 0.883 80 D CB 0.920 41.657 40.800 -0.104 0.000 1.087 80 D HN 0.211 nan 8.370 nan 0.000 0.485 81 P HA -0.063 nan 4.420 nan 0.000 0.236 81 P C 0.749 177.864 177.300 -0.310 0.000 1.172 81 P CA 0.505 63.523 63.100 -0.137 0.000 0.759 81 P CB 0.331 31.985 31.700 -0.078 0.000 0.843 82 R N -0.640 119.614 120.500 -0.410 0.000 2.280 82 R HA 0.127 4.467 4.340 0.000 0.000 0.195 82 R C 1.156 176.899 176.300 -0.930 0.000 0.935 82 R CA 0.226 55.904 56.100 -0.704 0.000 1.033 82 R CB 0.046 30.122 30.300 -0.374 0.000 0.964 82 R HN 0.305 nan 8.270 nan 0.000 0.489 83 Q N 0.969 120.439 119.800 -0.549 0.000 3.006 83 Q HA 0.062 4.402 4.340 0.000 0.000 0.260 83 Q C 0.090 175.927 176.000 -0.272 0.000 1.356 83 Q CA -0.206 55.385 55.803 -0.353 0.000 1.070 83 Q CB 0.499 29.132 28.738 -0.176 0.000 1.507 83 Q HN 0.402 nan 8.270 nan 0.000 0.568 84 H N 0.286 119.271 119.070 -0.142 0.000 2.423 84 H HA -0.104 4.452 4.556 0.000 0.000 0.297 84 H C 0.731 176.118 175.328 0.099 0.000 1.075 84 H CA 1.028 57.040 56.048 -0.060 0.000 1.342 84 H CB 0.390 30.067 29.762 -0.141 0.000 1.395 84 H HN 0.463 nan 8.280 nan 0.000 0.530 85 D N 0.422 120.920 120.400 0.162 0.000 2.183 85 D HA -0.069 4.571 4.640 0.000 0.000 0.203 85 D C 2.271 178.685 176.300 0.190 0.000 0.969 85 D CA 0.551 54.652 54.000 0.169 0.000 0.842 85 D CB 0.149 41.009 40.800 0.100 0.000 0.957 85 D HN 0.203 nan 8.370 nan 0.000 0.484 86 R N 0.228 120.791 120.500 0.105 0.000 2.127 86 R HA 0.099 4.439 4.340 0.000 0.000 0.217 86 R C 2.270 178.621 176.300 0.086 0.000 1.074 86 R CA 0.142 56.288 56.100 0.077 0.000 0.991 86 R CB -0.323 29.988 30.300 0.018 0.000 0.895 86 R HN 0.270 nan 8.270 nan 0.000 0.450 87 I N 0.060 120.688 120.570 0.096 0.000 2.142 87 I HA -0.306 3.864 4.170 0.000 0.000 0.240 87 I C 2.432 178.653 176.117 0.173 0.000 1.078 87 I CA 1.218 62.581 61.300 0.105 0.000 1.343 87 I CB -0.858 37.215 38.000 0.122 0.000 1.046 87 I HN 0.315 nan 8.210 nan 0.000 0.405 88 W N 2.725 124.061 121.300 0.060 0.000 2.318 88 W HA -0.281 4.379 4.660 0.000 0.000 0.313 88 W C 2.082 178.626 176.519 0.041 0.000 1.221 88 W CA 1.928 59.313 57.345 0.066 0.000 1.266 88 W CB -0.285 29.230 29.460 0.091 0.000 1.150 88 W HN 0.234 nan 8.180 nan 0.000 0.496 89 D N -0.104 120.414 120.400 0.196 0.000 2.144 89 D HA -0.203 4.437 4.640 0.000 0.000 0.199 89 D C 2.043 178.326 176.300 -0.028 0.000 0.984 89 D CA 1.702 55.742 54.000 0.068 0.000 0.834 89 D CB -0.381 40.476 40.800 0.095 0.000 0.955 89 D HN 0.098 nan 8.370 nan 0.000 0.465 90 R N 0.441 120.929 120.500 -0.019 0.000 2.066 90 R HA -0.004 4.336 4.340 0.000 0.000 0.232 90 R C 2.222 178.460 176.300 -0.103 0.000 1.131 90 R CA 1.172 57.243 56.100 -0.049 0.000 0.955 90 R CB -0.480 29.800 30.300 -0.033 0.000 0.851 90 R HN 0.130 nan 8.270 nan 0.000 0.432 91 M N 0.001 119.512 119.600 -0.147 0.000 2.065 91 M HA -0.186 4.294 4.480 0.000 0.000 0.259 91 M C 2.410 178.551 176.300 -0.265 0.000 1.069 91 M CA 2.075 57.241 55.300 -0.223 0.000 1.110 91 M CB -0.399 32.030 32.600 -0.285 0.000 1.328 91 M HN 0.134 nan 8.290 nan 0.000 0.405 92 R N 0.366 120.658 120.500 -0.348 0.000 2.103 92 R HA -0.169 4.171 4.340 0.000 0.000 0.242 92 R C 1.616 177.832 176.300 -0.140 0.000 1.142 92 R CA 1.590 57.529 56.100 -0.268 0.000 0.960 92 R CB -0.531 29.629 30.300 -0.234 0.000 0.858 92 R HN 0.418 nan 8.270 nan 0.000 0.439 93 D N -0.785 119.550 120.400 -0.109 0.000 2.312 93 D HA -0.062 4.578 4.640 0.000 0.000 0.211 93 D C 1.474 177.730 176.300 -0.074 0.000 0.964 93 D CA 1.114 55.073 54.000 -0.069 0.000 0.877 93 D CB 0.019 40.790 40.800 -0.048 0.000 0.924 93 D HN 0.240 nan 8.370 nan 0.000 0.515 94 T N 0.032 114.526 114.554 -0.099 0.000 2.976 94 T HA 0.105 4.455 4.350 0.000 0.000 0.257 94 T C 0.646 175.282 174.700 -0.106 0.000 1.051 94 T CA 0.183 62.223 62.100 -0.100 0.000 1.141 94 T CB 0.550 69.348 68.868 -0.117 0.000 0.881 94 T HN -0.023 nan 8.240 nan 0.000 0.461 95 L N 0.705 121.857 121.223 -0.118 0.000 2.795 95 L HA 0.433 4.773 4.340 0.000 0.000 0.260 95 L C -1.099 175.726 176.870 -0.075 0.000 0.935 95 L CA -0.741 54.026 54.840 -0.121 0.000 0.985 95 L CB 1.465 43.405 42.059 -0.199 0.000 1.433 95 L HN -0.195 nan 8.230 nan 0.000 0.447 96 K N 3.512 123.905 120.400 -0.011 0.000 2.326 96 K HA 0.613 4.933 4.320 0.000 0.000 0.275 96 K C 0.898 177.579 176.600 0.135 0.000 1.018 96 K CA 1.016 57.321 56.287 0.030 0.000 0.962 96 K CB 0.557 33.082 32.500 0.041 0.000 0.953 96 K HN 1.062 nan 8.250 nan 0.000 0.475 97 G N 2.643 111.488 108.800 0.076 0.000 2.566 97 G HA2 -0.361 3.599 3.960 0.000 0.000 0.280 97 G HA3 -0.361 3.599 3.960 0.000 0.000 0.280 97 G C -0.381 174.604 174.900 0.142 0.000 1.225 97 G CA 0.485 45.633 45.100 0.079 0.000 0.966 97 G HN 1.083 nan 8.290 nan 0.000 0.560 98 H N -0.864 118.203 119.070 -0.005 0.000 2.770 98 H HA -0.159 4.397 4.556 0.000 0.000 0.309 98 H C 1.803 177.127 175.328 -0.006 0.000 1.206 98 H CA 1.285 57.331 56.048 -0.005 0.000 1.147 98 H CB -1.163 28.583 29.762 -0.026 0.000 1.422 98 H HN 0.646 nan 8.280 nan 0.000 0.420 99 R N 0.550 121.097 120.500 0.079 0.000 2.159 99 R HA -0.137 4.203 4.340 0.000 0.000 0.237 99 R C 1.828 178.199 176.300 0.118 0.000 1.131 99 R CA 1.510 57.675 56.100 0.108 0.000 0.982 99 R CB -0.070 30.327 30.300 0.161 0.000 0.868 99 R HN 0.649 nan 8.270 nan 0.000 0.453 100 D N 0.746 121.205 120.400 0.099 0.000 2.149 100 D HA -0.182 4.458 4.640 0.000 0.000 0.198 100 D C 1.664 178.020 176.300 0.094 0.000 0.990 100 D CA 1.509 55.568 54.000 0.097 0.000 0.839 100 D CB -0.264 40.589 40.800 0.088 0.000 0.948 100 D HN 0.237 nan 8.370 nan 0.000 0.460 101 A N 1.233 124.107 122.820 0.090 0.000 1.872 101 A HA -0.099 4.221 4.320 0.000 0.000 0.214 101 A C 2.388 180.004 177.584 0.054 0.000 1.187 101 A CA 1.043 53.118 52.037 0.065 0.000 0.614 101 A CB -0.498 18.533 19.000 0.051 0.000 0.826 101 A HN 0.103 nan 8.150 nan 0.000 0.442 102 R N -0.175 120.353 120.500 0.047 0.000 2.119 102 R HA -0.197 4.143 4.340 0.000 0.000 0.246 102 R C 2.421 178.815 176.300 0.157 0.000 1.146 102 R CA 1.337 57.471 56.100 0.057 0.000 0.962 102 R CB -0.594 29.691 30.300 -0.025 0.000 0.863 102 R HN 0.525 nan 8.270 nan 0.000 0.442 103 A N 1.484 124.402 122.820 0.163 0.000 1.865 103 A HA -0.148 4.172 4.320 0.000 0.000 0.217 103 A C 2.461 180.130 177.584 0.142 0.000 1.191 103 A CA 1.808 53.944 52.037 0.164 0.000 0.623 103 A CB -0.817 18.261 19.000 0.129 0.000 0.826 103 A HN 0.409 nan 8.150 nan 0.000 0.444 104 A N -0.420 122.474 122.820 0.122 0.000 1.908 104 A HA -0.089 4.231 4.320 0.000 0.000 0.218 104 A C 2.206 179.864 177.584 0.123 0.000 1.181 104 A CA 1.655 53.767 52.037 0.125 0.000 0.627 104 A CB -0.642 18.429 19.000 0.119 0.000 0.818 104 A HN 0.493 nan 8.150 nan 0.000 0.445 105 L N -1.043 120.243 121.223 0.106 0.000 2.056 105 L HA -0.176 4.164 4.340 0.000 0.000 0.207 105 L C 2.406 179.365 176.870 0.149 0.000 1.078 105 L CA 1.817 56.713 54.840 0.094 0.000 0.749 105 L CB -0.604 41.486 42.059 0.053 0.000 0.901 105 L HN 0.469 nan 8.230 nan 0.000 0.433 106 D N 0.377 120.904 120.400 0.210 0.000 2.117 106 D HA -0.181 4.459 4.640 0.000 0.000 0.197 106 D C 2.194 178.696 176.300 0.336 0.000 0.987 106 D CA 1.175 55.364 54.000 0.315 0.000 0.829 106 D CB 0.076 41.097 40.800 0.369 0.000 0.961 106 D HN 0.212 nan 8.370 nan 0.000 0.460 107 I N 0.479 121.182 120.570 0.222 0.000 2.179 107 I HA -0.246 3.924 4.170 0.000 0.000 0.242 107 I C 2.488 178.732 176.117 0.211 0.000 1.088 107 I CA 1.118 62.529 61.300 0.186 0.000 1.357 107 I CB -0.356 37.717 38.000 0.123 0.000 1.051 107 I HN 0.065 nan 8.210 nan 0.000 0.409 108 A N -0.245 122.677 122.820 0.171 0.000 1.933 108 A HA -0.237 4.083 4.320 0.000 0.000 0.218 108 A C 2.439 180.090 177.584 0.112 0.000 1.175 108 A CA 1.816 53.927 52.037 0.123 0.000 0.628 108 A CB -1.249 17.786 19.000 0.057 0.000 0.814 108 A HN 0.555 nan 8.150 nan 0.000 0.444 109 C N -2.841 116.542 119.300 0.138 0.000 2.425 109 C HA -0.146 4.314 4.460 0.000 0.000 0.277 109 C C 2.365 177.417 174.990 0.103 0.000 1.280 109 C CA 0.620 59.702 59.018 0.107 0.000 1.744 109 C CB -1.685 26.133 27.740 0.130 0.000 1.989 109 C HN 0.834 nan 8.230 nan 0.000 0.491 110 W N 0.933 122.255 121.300 0.037 0.000 2.388 110 W HA -0.079 4.581 4.660 0.000 0.000 0.294 110 W C 2.249 178.758 176.519 -0.016 0.000 1.212 110 W CA 1.643 58.954 57.345 -0.057 0.000 1.271 110 W CB -0.545 28.797 29.460 -0.196 0.000 1.126 110 W HN 0.332 nan 8.180 nan 0.000 0.535 111 D N 0.147 120.671 120.400 0.207 0.000 2.144 111 D HA -0.166 4.474 4.640 0.000 0.000 0.200 111 D C 1.899 178.250 176.300 0.085 0.000 0.978 111 D CA 1.455 55.533 54.000 0.129 0.000 0.833 111 D CB -0.283 40.604 40.800 0.145 0.000 0.961 111 D HN 0.110 nan 8.370 nan 0.000 0.470 112 I N 0.438 121.047 120.570 0.065 0.000 2.163 112 I HA -0.219 3.951 4.170 0.000 0.000 0.240 112 I C 2.531 178.655 176.117 0.011 0.000 1.081 112 I CA 1.054 62.368 61.300 0.025 0.000 1.353 112 I CB -0.400 37.599 38.000 -0.002 0.000 1.054 112 I HN 0.007 nan 8.210 nan 0.000 0.407 113 A N 0.789 123.613 122.820 0.006 0.000 1.948 113 A HA -0.230 4.090 4.320 0.000 0.000 0.220 113 A C 2.496 180.083 177.584 0.005 0.000 1.177 113 A CA 2.123 54.144 52.037 -0.027 0.000 0.636 113 A CB -0.822 18.143 19.000 -0.058 0.000 0.815 113 A HN 0.475 nan 8.150 nan 0.000 0.449 114 A N -0.930 121.916 122.820 0.043 0.000 1.897 114 A HA -0.160 4.160 4.320 0.000 0.000 0.215 114 A C 2.107 179.703 177.584 0.020 0.000 1.181 114 A CA 1.495 53.556 52.037 0.039 0.000 0.620 114 A CB -0.541 18.479 19.000 0.034 0.000 0.821 114 A HN 0.636 nan 8.150 nan 0.000 0.443 115 Q N -0.547 119.266 119.800 0.022 0.000 2.124 115 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 115 Q C 2.343 178.351 176.000 0.012 0.000 0.977 115 Q CA 1.345 57.161 55.803 0.022 0.000 0.850 115 Q CB -0.388 28.369 28.738 0.032 0.000 0.901 115 Q HN 0.686 nan 8.270 nan 0.000 0.429 116 A N 0.815 123.636 122.820 0.003 0.000 1.969 116 A HA -0.030 4.290 4.320 0.000 0.000 0.218 116 A C 2.089 179.669 177.584 -0.006 0.000 1.169 116 A CA 1.486 53.518 52.037 -0.008 0.000 0.635 116 A CB -0.372 18.614 19.000 -0.024 0.000 0.810 116 A HN 0.363 nan 8.150 nan 0.000 0.445 117 A N -1.598 121.221 122.820 -0.002 0.000 2.275 117 A HA 0.441 4.761 4.320 0.000 0.000 0.212 117 A C 1.608 179.196 177.584 0.007 0.000 1.201 117 A CA 0.975 53.013 52.037 0.001 0.000 0.843 117 A CB -0.908 18.096 19.000 0.006 0.000 0.873 117 A HN 1.822 nan 8.150 nan 0.000 0.492 118 G N -0.389 108.417 108.800 0.010 0.000 2.323 118 G HA2 -0.211 3.749 3.960 0.000 0.000 0.292 118 G HA3 -0.211 3.749 3.960 0.000 0.000 0.292 118 G C -0.191 174.719 174.900 0.016 0.000 1.040 118 G CA 0.783 45.891 45.100 0.013 0.000 0.942 118 G HN 0.525 nan 8.290 nan 0.000 0.506 119 L N 0.020 121.252 121.223 0.016 0.000 2.388 119 L HA 0.558 4.898 4.340 0.000 0.000 0.264 119 L C -2.077 174.797 176.870 0.005 0.000 0.998 119 L CA -2.674 52.177 54.840 0.017 0.000 0.817 119 L CB 2.804 44.877 42.059 0.022 0.000 1.338 119 L HN -0.090 nan 8.230 nan 0.000 0.414 120 P HA 0.037 nan 4.420 nan 0.000 0.274 120 P C 0.462 177.697 177.300 -0.109 0.000 1.237 120 P CA -0.475 62.614 63.100 -0.018 0.000 0.793 120 P CB 1.109 32.888 31.700 0.131 0.000 0.977 121 L N 3.464 124.424 121.223 -0.439 0.000 2.131 121 L HA -0.164 4.176 4.340 0.000 0.000 0.210 121 L C 2.285 179.100 176.870 -0.091 0.000 1.092 121 L CA 1.924 56.578 54.840 -0.311 0.000 0.759 121 L CB -1.382 40.388 42.059 -0.482 0.000 0.903 121 L HN 0.549 nan 8.230 nan 0.000 0.435 122 C N -2.141 117.211 119.300 0.086 0.000 2.410 122 C HA -0.080 4.380 4.460 0.000 0.000 0.281 122 C C 1.996 177.015 174.990 0.047 0.000 1.318 122 C CA 0.518 59.603 59.018 0.112 0.000 1.776 122 C CB -1.455 26.381 27.740 0.160 0.000 1.942 122 C HN 0.534 nan 8.230 nan 0.000 0.508 123 D N 0.394 120.821 120.400 0.046 0.000 2.340 123 D HA 0.090 4.730 4.640 0.000 0.000 0.220 123 D C 1.946 178.275 176.300 0.047 0.000 1.039 123 D CA 0.652 54.675 54.000 0.037 0.000 0.866 123 D CB -0.025 40.795 40.800 0.034 0.000 0.913 123 D HN 0.517 nan 8.370 nan 0.000 0.523 124 M N -0.345 119.294 119.600 0.065 0.000 2.414 124 M HA 0.040 4.520 4.480 0.000 0.000 0.251 124 M C 1.150 177.545 176.300 0.159 0.000 1.116 124 M CA 0.705 56.086 55.300 0.134 0.000 1.056 124 M CB 0.014 32.740 32.600 0.210 0.000 1.388 124 M HN -0.073 nan 8.290 nan 0.000 0.487 125 T N -3.093 111.494 114.554 0.054 0.000 3.266 125 T HA 0.573 4.923 4.350 0.000 0.000 0.278 125 T C 1.085 175.772 174.700 -0.022 0.000 1.010 125 T CA 0.436 62.521 62.100 -0.024 0.000 0.909 125 T CB 0.333 69.101 68.868 -0.166 0.000 1.122 125 T HN 0.484 nan 8.240 nan 0.000 0.536 126 G N -0.029 108.777 108.800 0.011 0.000 2.617 126 G HA2 0.343 4.303 3.960 0.000 0.000 0.197 126 G HA3 0.343 4.303 3.960 0.000 0.000 0.197 126 G C 0.560 175.462 174.900 0.003 0.000 1.017 126 G CA -0.107 44.994 45.100 0.001 0.000 0.713 126 G HN 1.898 nan 8.290 nan 0.000 0.481 127 G N -0.362 108.441 108.800 0.004 0.000 3.014 127 G HA2 0.404 4.364 3.960 0.000 0.000 0.683 127 G HA3 0.404 4.364 3.960 0.000 0.000 0.683 127 G C -0.319 174.579 174.900 -0.003 0.000 1.271 127 G CA 0.484 45.587 45.100 0.005 0.000 0.843 127 G HN 1.144 nan 8.290 nan 0.000 0.612 128 R N 1.040 121.541 120.500 0.002 0.000 2.494 128 R HA 0.261 4.601 4.340 0.000 0.000 0.291 128 R C 0.297 176.586 176.300 -0.018 0.000 0.953 128 R CA 0.044 56.139 56.100 -0.008 0.000 1.098 128 R CB 0.227 30.525 30.300 -0.003 0.000 0.911 128 R HN 0.466 nan 8.270 nan 0.000 0.407 129 V N 4.503 124.400 119.914 -0.029 0.000 2.481 129 V HA 0.330 4.450 4.120 0.000 0.000 0.286 129 V C 0.483 176.556 176.094 -0.034 0.000 1.042 129 V CA -0.485 61.796 62.300 -0.031 0.000 0.928 129 V CB 1.344 33.144 31.823 -0.039 0.000 0.986 129 V HN 0.996 nan 8.190 nan 0.000 0.462 130 A N 3.809 126.612 122.820 -0.029 0.000 2.511 130 A HA 0.608 4.928 4.320 0.000 0.000 0.242 130 A C 0.879 178.442 177.584 -0.035 0.000 1.069 130 A CA 0.778 52.798 52.037 -0.028 0.000 0.763 130 A CB -0.541 18.445 19.000 -0.023 0.000 1.001 130 A HN 2.231 nan 8.150 nan 0.000 0.498 131 G N 1.956 110.735 108.800 -0.036 0.000 2.707 131 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 131 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 131 G C -2.927 171.942 174.900 -0.051 0.000 1.315 131 G CA -0.375 44.701 45.100 -0.039 0.000 0.832 131 G HN 0.924 nan 8.290 nan 0.000 0.573 132 P HA 0.492 nan 4.420 nan 0.000 0.281 132 P C 0.178 177.432 177.300 -0.076 0.000 1.249 132 P CA -0.379 62.681 63.100 -0.066 0.000 0.810 132 P CB 1.369 33.032 31.700 -0.062 0.000 1.008 133 V N 4.419 124.279 119.914 -0.089 0.000 2.508 133 V HA 0.130 4.250 4.120 0.000 0.000 0.281 133 V C -1.858 174.175 176.094 -0.101 0.000 1.041 133 V CA -1.254 60.987 62.300 -0.098 0.000 1.016 133 V CB 0.040 31.798 31.823 -0.108 0.000 0.984 133 V HN 0.580 nan 8.190 nan 0.000 0.478 134 P HA 0.260 nan 4.420 nan 0.000 0.272 134 P C -0.655 176.569 177.300 -0.126 0.000 1.223 134 P CA -0.068 62.959 63.100 -0.122 0.000 0.784 134 P CB 0.732 32.362 31.700 -0.117 0.000 0.923 135 V N 0.586 120.398 119.914 -0.170 0.000 2.715 135 V HA 0.641 4.761 4.120 0.000 0.000 0.310 135 V C -0.417 175.665 176.094 -0.019 0.000 1.054 135 V CA -1.018 61.189 62.300 -0.154 0.000 0.928 135 V CB 1.894 33.513 31.823 -0.341 0.000 1.007 135 V HN 0.478 nan 8.190 nan 0.000 0.437 136 I N 3.508 124.160 120.570 0.136 0.000 2.441 136 I HA 0.671 4.841 4.170 0.000 0.000 0.295 136 I C 0.590 176.874 176.117 0.279 0.000 0.994 136 I CA -0.215 61.191 61.300 0.177 0.000 1.144 136 I CB 2.158 40.223 38.000 0.109 0.000 1.314 136 I HN 1.090 nan 8.210 nan 0.000 0.445 137 S N 4.380 120.116 115.700 0.059 0.000 2.617 137 S HA 0.361 4.831 4.470 0.000 0.000 0.269 137 S C -0.160 174.333 174.600 -0.177 0.000 1.292 137 S CA -0.561 57.466 58.200 -0.287 0.000 1.010 137 S CB 1.577 64.361 63.200 -0.693 0.000 0.944 137 S HN 0.615 nan 8.310 nan 0.000 0.536 138 S N 1.635 117.215 115.700 -0.200 0.000 2.622 138 S HA 0.448 4.918 4.470 0.000 0.000 0.283 138 S C -0.682 173.960 174.600 0.071 0.000 1.197 138 S CA -0.863 57.333 58.200 -0.006 0.000 1.146 138 S CB -0.442 62.767 63.200 0.016 0.000 1.007 138 S HN 0.607 nan 8.310 nan 0.000 0.478 139 I N 4.771 125.338 120.570 -0.006 0.000 2.310 139 I HA 0.294 4.464 4.170 0.000 0.000 0.287 139 I C 1.360 177.371 176.117 -0.176 0.000 1.073 139 I CA -0.430 60.823 61.300 -0.078 0.000 1.216 139 I CB 0.067 38.008 38.000 -0.098 0.000 1.415 139 I HN 0.648 nan 8.210 nan 0.000 0.480 140 G N 4.371 112.907 108.800 -0.440 0.000 2.647 140 G HA2 0.242 4.202 3.960 0.000 0.000 0.234 140 G HA3 0.242 4.202 3.960 0.000 0.000 0.234 140 G C 0.591 175.274 174.900 -0.363 0.000 1.252 140 G CA -0.281 44.301 45.100 -0.862 0.000 0.846 140 G HN 0.756 nan 8.290 nan 0.000 0.589 141 G N -0.095 108.535 108.800 -0.284 0.000 2.398 141 G HA2 0.456 4.416 3.960 0.000 0.000 0.246 141 G HA3 0.456 4.416 3.960 0.000 0.000 0.246 141 G C -0.375 174.462 174.900 -0.106 0.000 1.289 141 G CA 0.032 45.051 45.100 -0.135 0.000 0.869 141 G HN 0.640 nan 8.290 nan 0.000 0.543 142 D N -0.962 119.396 120.400 -0.071 0.000 3.103 142 D HA 0.353 4.993 4.640 0.000 0.000 0.337 142 D C 0.495 176.775 176.300 -0.034 0.000 1.356 142 D CA -0.075 53.896 54.000 -0.048 0.000 0.951 142 D CB 0.868 41.640 40.800 -0.047 0.000 1.438 142 D HN 0.558 nan 8.370 nan 0.000 0.562 143 T N -0.967 113.572 114.554 -0.026 0.000 2.860 143 T HA 0.308 4.658 4.350 0.000 0.000 0.299 143 T C -1.833 172.852 174.700 -0.026 0.000 1.045 143 T CA -0.772 61.315 62.100 -0.022 0.000 1.071 143 T CB 1.271 70.129 68.868 -0.017 0.000 0.985 143 T HN 0.050 nan 8.240 nan 0.000 0.537 144 P HA -0.193 nan 4.420 nan 0.000 0.216 144 P C 1.756 179.038 177.300 -0.030 0.000 1.157 144 P CA 1.323 64.405 63.100 -0.030 0.000 0.880 144 P CB 0.030 31.713 31.700 -0.029 0.000 0.791 145 E N -0.029 120.156 120.200 -0.025 0.000 2.110 145 E HA -0.165 4.185 4.350 0.000 0.000 0.193 145 E C 2.001 178.589 176.600 -0.021 0.000 0.988 145 E CA 1.800 58.187 56.400 -0.022 0.000 0.804 145 E CB -1.492 28.197 29.700 -0.018 0.000 0.745 145 E HN 0.201 nan 8.360 nan 0.000 0.458 146 A N 1.458 124.266 122.820 -0.021 0.000 1.929 146 A HA -0.011 4.309 4.320 0.000 0.000 0.216 146 A C 2.419 179.989 177.584 -0.023 0.000 1.176 146 A CA 1.411 53.437 52.037 -0.018 0.000 0.628 146 A CB -0.491 18.498 19.000 -0.018 0.000 0.816 146 A HN 0.167 nan 8.150 nan 0.000 0.444 147 M N -1.119 118.462 119.600 -0.032 0.000 2.086 147 M HA -0.156 4.324 4.480 0.000 0.000 0.261 147 M C 2.406 178.682 176.300 -0.040 0.000 1.067 147 M CA 1.970 57.246 55.300 -0.041 0.000 1.116 147 M CB -0.368 32.204 32.600 -0.048 0.000 1.348 147 M HN 0.480 nan 8.290 nan 0.000 0.407 148 R N 0.613 121.089 120.500 -0.039 0.000 2.127 148 R HA -0.135 4.205 4.340 0.000 0.000 0.238 148 R C 2.050 178.330 176.300 -0.033 0.000 1.134 148 R CA 1.522 57.596 56.100 -0.043 0.000 0.975 148 R CB -0.188 30.089 30.300 -0.039 0.000 0.865 148 R HN 0.374 nan 8.270 nan 0.000 0.447 149 A N 1.036 123.844 122.820 -0.020 0.000 1.898 149 A HA -0.137 4.183 4.320 0.000 0.000 0.216 149 A C 1.954 179.543 177.584 0.008 0.000 1.181 149 A CA 1.433 53.466 52.037 -0.007 0.000 0.620 149 A CB -0.205 18.792 19.000 -0.005 0.000 0.819 149 A HN 0.309 nan 8.150 nan 0.000 0.442 150 K N -0.431 119.980 120.400 0.018 0.000 2.097 150 K HA -0.030 4.290 4.320 0.000 0.000 0.205 150 K C 1.786 178.467 176.600 0.136 0.000 1.050 150 K CA 1.204 57.542 56.287 0.085 0.000 0.938 150 K CB -0.333 32.209 32.500 0.069 0.000 0.718 150 K HN 0.259 nan 8.250 nan 0.000 0.442 151 V N 1.385 121.280 119.914 -0.031 0.000 2.287 151 V HA -0.319 3.801 4.120 0.000 0.000 0.248 151 V C 2.312 178.356 176.094 -0.084 0.000 1.053 151 V CA 2.180 64.354 62.300 -0.210 0.000 1.027 151 V CB -0.752 30.898 31.823 -0.288 0.000 0.646 151 V HN 0.409 nan 8.190 nan 0.000 0.447 152 A N 0.107 122.915 122.820 -0.021 0.000 1.908 152 A HA -0.255 4.065 4.320 0.000 0.000 0.218 152 A C 2.321 179.932 177.584 0.046 0.000 1.181 152 A CA 2.086 54.135 52.037 0.020 0.000 0.627 152 A CB -0.480 18.526 19.000 0.010 0.000 0.818 152 A HN 0.586 nan 8.150 nan 0.000 0.445 153 R N -1.328 119.190 120.500 0.030 0.000 2.070 153 R HA -0.129 4.211 4.340 0.000 0.000 0.233 153 R C 2.143 178.433 176.300 -0.017 0.000 1.137 153 R CA 1.756 57.842 56.100 -0.024 0.000 0.945 153 R CB -0.718 29.509 30.300 -0.120 0.000 0.845 153 R HN 0.680 nan 8.270 nan 0.000 0.430 154 H N 0.062 119.118 119.070 -0.023 0.000 2.387 154 H HA -0.086 4.470 4.556 0.000 0.000 0.299 154 H C 2.195 177.661 175.328 0.229 0.000 1.099 154 H CA 1.871 57.893 56.048 -0.044 0.000 1.315 154 H CB -0.062 29.579 29.762 -0.201 0.000 1.380 154 H HN 0.144 nan 8.280 nan 0.000 0.513 155 R N 0.660 121.368 120.500 0.347 0.000 2.073 155 R HA -0.148 4.192 4.340 0.000 0.000 0.234 155 R C 2.386 178.813 176.300 0.211 0.000 1.134 155 R CA 1.302 57.587 56.100 0.308 0.000 0.952 155 R CB -0.352 30.085 30.300 0.228 0.000 0.850 155 R HN 0.346 nan 8.270 nan 0.000 0.433 156 A N 0.931 123.838 122.820 0.144 0.000 1.908 156 A HA -0.218 4.102 4.320 0.000 0.000 0.218 156 A C 2.004 179.654 177.584 0.110 0.000 1.181 156 A CA 1.605 53.701 52.037 0.098 0.000 0.627 156 A CB -0.559 18.476 19.000 0.058 0.000 0.818 156 A HN 0.549 nan 8.150 nan 0.000 0.445 157 Q N -1.767 118.122 119.800 0.148 0.000 2.500 157 Q HA 0.130 4.470 4.340 0.000 0.000 0.213 157 Q C 1.055 177.189 176.000 0.224 0.000 0.974 157 Q CA 0.513 56.429 55.803 0.188 0.000 0.918 157 Q CB -0.144 28.736 28.738 0.237 0.000 0.980 157 Q HN 0.981 nan 8.270 nan 0.000 0.505 158 G N 0.207 109.144 108.800 0.228 0.000 2.134 158 G HA2 -0.240 3.720 3.960 0.000 0.000 0.209 158 G HA3 -0.240 3.720 3.960 0.000 0.000 0.209 158 G C -0.210 174.728 174.900 0.062 0.000 0.993 158 G CA -0.535 44.630 45.100 0.108 0.000 0.669 158 G HN 0.248 nan 8.290 nan 0.000 0.519 159 F N 0.034 120.009 119.950 0.042 0.000 2.418 159 F HA 0.547 5.074 4.527 0.000 0.000 0.341 159 F C 1.546 177.277 175.800 -0.115 0.000 1.120 159 F CA -0.285 57.694 58.000 -0.036 0.000 1.232 159 F CB 1.007 39.997 39.000 -0.017 0.000 1.175 159 F HN -0.193 nan 8.300 nan 0.000 0.569 160 K N 1.425 121.797 120.400 -0.048 0.000 2.399 160 K HA 0.247 4.567 4.320 0.000 0.000 0.196 160 K C 0.487 176.977 176.600 -0.184 0.000 1.103 160 K CA 0.149 56.390 56.287 -0.078 0.000 0.986 160 K CB 0.936 33.410 32.500 -0.044 0.000 0.952 160 K HN 0.736 nan 8.250 nan 0.000 0.541 161 G N 0.534 109.177 108.800 -0.262 0.000 2.432 161 G HA2 0.527 4.487 3.960 0.000 0.000 0.331 161 G HA3 0.527 4.487 3.960 0.000 0.000 0.331 161 G C -1.148 173.355 174.900 -0.662 0.000 1.170 161 G CA -0.319 44.640 45.100 -0.234 0.000 0.943 161 G HN 0.093 nan 8.290 nan 0.000 0.483 162 H N 0.016 118.943 119.070 -0.238 0.000 2.759 162 H HA 0.420 4.976 4.556 0.000 0.000 0.354 162 H C -0.977 174.263 175.328 -0.146 0.000 1.074 162 H CA -0.558 55.362 56.048 -0.214 0.000 1.226 162 H CB 2.246 31.841 29.762 -0.278 0.000 1.648 162 H HN 0.457 nan 8.280 nan 0.000 0.529 163 S N 4.403 120.116 115.700 0.022 0.000 2.488 163 S HA 0.335 4.805 4.470 0.000 0.000 0.310 163 S C 0.218 174.822 174.600 0.006 0.000 1.093 163 S CA -0.871 57.329 58.200 -0.000 0.000 1.129 163 S CB -0.848 62.357 63.200 0.008 0.000 0.989 163 S HN 0.532 nan 8.310 nan 0.000 0.479 164 I N 2.298 122.873 120.570 0.009 0.000 2.321 164 I HA 0.629 4.799 4.170 0.000 0.000 0.291 164 I C -0.417 175.691 176.117 -0.016 0.000 0.998 164 I CA -0.975 60.323 61.300 -0.003 0.000 1.227 164 I CB 0.996 39.005 38.000 0.016 0.000 1.368 164 I HN 0.182 nan 8.210 nan 0.000 0.466 165 K N 7.954 128.335 120.400 -0.032 0.000 2.249 165 K HA 0.568 4.888 4.320 0.000 0.000 0.280 165 K C -0.215 176.371 176.600 -0.024 0.000 1.033 165 K CA -0.261 56.013 56.287 -0.023 0.000 0.946 165 K CB 1.555 34.029 32.500 -0.043 0.000 1.005 165 K HN 0.848 nan 8.250 nan 0.000 0.469 166 I N -3.392 117.172 120.570 -0.010 0.000 3.322 166 I HA 0.804 4.974 4.170 0.000 0.000 0.313 166 I C 0.179 176.290 176.117 -0.010 0.000 1.129 166 I CA -1.163 60.135 61.300 -0.004 0.000 0.963 166 I CB 2.389 40.393 38.000 0.006 0.000 1.273 166 I HN 0.517 nan 8.210 nan 0.000 0.473 167 G N 1.591 110.386 108.800 -0.008 0.000 2.743 167 G HA2 0.348 4.308 3.960 0.000 0.000 0.192 167 G HA3 0.348 4.308 3.960 0.000 0.000 0.192 167 G C -0.387 174.497 174.900 -0.027 0.000 1.077 167 G CA -0.350 44.702 45.100 -0.080 0.000 0.956 167 G HN 1.121 nan 8.290 nan 0.000 0.556 168 A N 0.977 123.837 122.820 0.066 0.000 2.366 168 A HA 0.814 5.134 4.320 0.000 0.000 0.272 168 A C 1.207 178.871 177.584 0.132 0.000 1.135 168 A CA 0.627 52.718 52.037 0.090 0.000 0.804 168 A CB 0.429 19.487 19.000 0.095 0.000 1.064 168 A HN 2.185 nan 8.150 nan 0.000 0.499 169 S N 2.058 117.800 115.700 0.070 0.000 2.580 169 S HA 0.074 4.544 4.470 0.000 0.000 0.266 169 S C 0.800 175.450 174.600 0.083 0.000 1.354 169 S CA 0.046 58.289 58.200 0.071 0.000 1.008 169 S CB 0.543 63.765 63.200 0.035 0.000 0.898 169 S HN 0.677 nan 8.310 nan 0.000 0.555 170 E N 1.547 121.792 120.200 0.075 0.000 2.085 170 E HA -0.160 4.190 4.350 0.000 0.000 0.194 170 E C 2.438 179.052 176.600 0.024 0.000 0.994 170 E CA 1.659 58.086 56.400 0.044 0.000 0.801 170 E CB -1.121 28.600 29.700 0.034 0.000 0.743 170 E HN 0.840 nan 8.360 nan 0.000 0.453 171 A N 1.196 124.030 122.820 0.023 0.000 1.948 171 A HA -0.231 4.089 4.320 0.000 0.000 0.220 171 A C 1.911 179.502 177.584 0.012 0.000 1.177 171 A CA 1.812 53.857 52.037 0.014 0.000 0.636 171 A CB -0.464 18.543 19.000 0.012 0.000 0.815 171 A HN 0.237 nan 8.150 nan 0.000 0.449 172 E N -2.215 117.996 120.200 0.019 0.000 2.481 172 E HA 0.283 4.633 4.350 0.000 0.000 0.195 172 E C 1.191 177.799 176.600 0.013 0.000 1.047 172 E CA 0.394 56.803 56.400 0.015 0.000 0.867 172 E CB 0.088 29.800 29.700 0.020 0.000 0.858 172 E HN 0.732 nan 8.360 nan 0.000 0.513 173 G N -0.203 108.605 108.800 0.013 0.000 2.421 173 G HA2 -0.118 3.842 3.960 0.000 0.000 0.188 173 G HA3 -0.118 3.842 3.960 0.000 0.000 0.188 173 G C 0.750 175.646 174.900 -0.007 0.000 1.001 173 G CA -0.336 44.765 45.100 0.001 0.000 0.693 173 G HN 0.648 nan 8.290 nan 0.000 0.479 174 G N 0.886 109.700 108.800 0.024 0.000 2.575 174 G HA2 -0.072 3.888 3.960 0.000 0.000 0.267 174 G HA3 -0.072 3.888 3.960 0.000 0.000 0.267 174 G C -0.650 174.182 174.900 -0.114 0.000 1.264 174 G CA 0.919 46.018 45.100 -0.002 0.000 0.935 174 G HN 0.717 nan 8.290 nan 0.000 0.568 175 P HA -0.021 nan 4.420 nan 0.000 0.218 175 P C 2.126 179.329 177.300 -0.161 0.000 1.148 175 P CA 3.131 65.953 63.100 -0.463 0.000 0.822 175 P CB -0.348 31.050 31.700 -0.504 0.000 0.784 176 A N -0.639 122.108 122.820 -0.122 0.000 1.933 176 A HA -0.166 4.154 4.320 0.000 0.000 0.218 176 A C 2.129 179.687 177.584 -0.043 0.000 1.175 176 A CA 1.417 53.412 52.037 -0.069 0.000 0.628 176 A CB -1.585 17.380 19.000 -0.058 0.000 0.814 176 A HN 0.165 nan 8.150 nan 0.000 0.444 177 L N 0.221 121.426 121.223 -0.030 0.000 2.027 177 L HA -0.135 4.205 4.340 0.000 0.000 0.206 177 L C 1.652 178.521 176.870 -0.001 0.000 1.074 177 L CA 2.478 57.312 54.840 -0.011 0.000 0.745 177 L CB -0.802 41.259 42.059 0.004 0.000 0.898 177 L HN 0.340 nan 8.230 nan 0.000 0.433 178 D N 0.042 120.456 120.400 0.024 0.000 2.123 178 D HA -0.201 4.439 4.640 0.000 0.000 0.196 178 D C 2.141 178.442 176.300 0.002 0.000 0.992 178 D CA 1.628 55.650 54.000 0.037 0.000 0.833 178 D CB -0.164 40.710 40.800 0.123 0.000 0.954 178 D HN 0.523 nan 8.370 nan 0.000 0.455 179 A N 1.019 123.829 122.820 -0.016 0.000 1.898 179 A HA -0.191 4.129 4.320 0.000 0.000 0.216 179 A C 2.111 179.673 177.584 -0.037 0.000 1.181 179 A CA 1.382 53.401 52.037 -0.030 0.000 0.620 179 A CB -0.499 18.477 19.000 -0.039 0.000 0.819 179 A HN 0.180 nan 8.150 nan 0.000 0.442 180 E N -0.469 119.710 120.200 -0.034 0.000 2.085 180 E HA -0.219 4.131 4.350 0.000 0.000 0.194 180 E C 2.337 178.914 176.600 -0.039 0.000 0.994 180 E CA 1.224 57.603 56.400 -0.036 0.000 0.801 180 E CB -0.170 29.512 29.700 -0.030 0.000 0.743 180 E HN 0.528 nan 8.360 nan 0.000 0.453 181 R N 0.333 120.814 120.500 -0.032 0.000 2.094 181 R HA -0.176 4.164 4.340 0.000 0.000 0.239 181 R C 2.430 178.701 176.300 -0.049 0.000 1.137 181 R CA 1.522 57.601 56.100 -0.035 0.000 0.943 181 R CB -0.396 29.889 30.300 -0.024 0.000 0.850 181 R HN 0.209 nan 8.270 nan 0.000 0.433 182 I N 0.261 120.800 120.570 -0.051 0.000 2.179 182 I HA -0.278 3.892 4.170 0.000 0.000 0.242 182 I C 2.658 178.710 176.117 -0.107 0.000 1.088 182 I CA 1.785 63.040 61.300 -0.076 0.000 1.357 182 I CB -0.639 37.321 38.000 -0.067 0.000 1.051 182 I HN 0.396 nan 8.210 nan 0.000 0.409 183 T N -0.595 113.906 114.554 -0.087 0.000 2.746 183 T HA -0.127 4.224 4.350 0.000 0.000 0.267 183 T C 2.017 176.658 174.700 -0.097 0.000 1.039 183 T CA 1.037 63.081 62.100 -0.094 0.000 1.142 183 T CB -0.593 68.233 68.868 -0.069 0.000 0.866 183 T HN 0.337 nan 8.240 nan 0.000 0.444 184 A N 0.784 123.557 122.820 -0.077 0.000 1.877 184 A HA -0.043 4.278 4.320 0.000 0.000 0.216 184 A C 2.745 180.278 177.584 -0.085 0.000 1.186 184 A CA 1.543 53.538 52.037 -0.069 0.000 0.620 184 A CB -1.443 17.526 19.000 -0.052 0.000 0.822 184 A HN 0.710 nan 8.150 nan 0.000 0.443 185 C N -0.653 118.590 119.300 -0.095 0.000 2.432 185 C HA 0.067 4.527 4.460 0.000 0.000 0.282 185 C C 2.210 177.083 174.990 -0.195 0.000 1.388 185 C CA 0.654 59.614 59.018 -0.098 0.000 1.777 185 C CB -1.357 26.351 27.740 -0.053 0.000 1.882 185 C HN 0.570 nan 8.230 nan 0.000 0.520 186 L N 0.259 121.306 121.223 -0.294 0.000 2.607 186 L HA 0.124 4.464 4.340 0.000 0.000 0.228 186 L C 2.550 179.283 176.870 -0.229 0.000 1.123 186 L CA 0.445 55.016 54.840 -0.450 0.000 0.890 186 L CB -0.539 41.240 42.059 -0.467 0.000 1.103 186 L HN 0.246 nan 8.230 nan 0.000 0.468 187 A N 0.000 122.738 122.820 -0.137 0.000 1.930 187 A HA -0.152 4.168 4.320 0.000 0.000 0.217 187 A C 1.436 178.990 177.584 -0.050 0.000 1.175 187 A CA 1.387 53.374 52.037 -0.082 0.000 0.627 187 A CB -0.148 18.816 19.000 -0.061 0.000 0.815 187 A HN 0.317 nan 8.150 nan 0.000 0.443 188 D N -0.805 119.575 120.400 -0.032 0.000 2.427 188 D HA 0.093 4.733 4.640 0.000 0.000 0.224 188 D C 0.539 176.865 176.300 0.043 0.000 1.157 188 D CA -0.154 53.849 54.000 0.006 0.000 0.828 188 D CB -0.134 40.674 40.800 0.013 0.000 0.974 188 D HN 0.402 nan 8.370 nan 0.000 0.498 189 R N 1.305 121.825 120.500 0.034 0.000 2.623 189 R HA -0.000 4.340 4.340 0.000 0.000 0.271 189 R C -0.011 176.354 176.300 0.109 0.000 1.043 189 R CA 0.347 56.515 56.100 0.113 0.000 1.083 189 R CB 0.506 30.827 30.300 0.036 0.000 0.974 189 R HN -0.112 nan 8.270 nan 0.000 0.436 190 Q N 3.032 122.924 119.800 0.153 0.000 2.416 190 Q HA 0.454 4.794 4.340 0.000 0.000 0.279 190 Q C -2.324 173.752 176.000 0.127 0.000 1.101 190 Q CA -2.238 53.635 55.803 0.117 0.000 0.830 190 Q CB 1.677 30.481 28.738 0.110 0.000 1.402 190 Q HN 0.568 nan 8.270 nan 0.000 0.445 191 P HA 0.144 nan 4.420 nan 0.000 0.269 191 P C 0.362 177.718 177.300 0.094 0.000 1.209 191 P CA 0.710 63.863 63.100 0.089 0.000 0.776 191 P CB 0.359 32.097 31.700 0.064 0.000 0.876 192 G N 0.520 109.378 108.800 0.098 0.000 2.143 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.249 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.249 192 G C 0.011 174.976 174.900 0.108 0.000 0.981 192 G CA -0.192 44.960 45.100 0.087 0.000 0.665 192 G HN 0.568 nan 8.290 nan 0.000 0.528 193 E N -1.708 118.588 120.200 0.161 0.000 2.250 193 E HA 0.618 4.968 4.350 0.000 0.000 0.265 193 E C -0.679 176.067 176.600 0.243 0.000 1.033 193 E CA -0.889 55.607 56.400 0.160 0.000 0.888 193 E CB 1.282 31.107 29.700 0.209 0.000 1.151 193 E HN 0.276 nan 8.360 nan 0.000 0.412 194 W N 1.749 122.965 121.300 -0.140 0.000 3.042 194 W HA 0.362 5.022 4.660 0.000 0.000 0.337 194 W C -1.967 174.409 176.519 -0.238 0.000 1.086 194 W CA -0.424 56.882 57.345 -0.065 0.000 1.236 194 W CB 0.906 30.326 29.460 -0.067 0.000 1.381 194 W HN 0.397 nan 8.180 nan 0.000 0.472 195 Y N 6.040 126.089 120.300 -0.419 0.000 2.393 195 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 195 Y C -0.711 174.722 175.900 -0.778 0.000 0.988 195 Y CA -1.143 56.707 58.100 -0.417 0.000 1.078 195 Y CB 1.886 40.229 38.460 -0.196 0.000 1.203 195 Y HN 0.253 nan 8.280 nan 0.000 0.453 196 L N 3.040 123.996 121.223 -0.444 0.000 2.343 196 L HA 0.805 5.145 4.340 0.000 0.000 0.278 196 L C -0.618 176.161 176.870 -0.151 0.000 0.996 196 L CA -0.765 53.825 54.840 -0.416 0.000 0.831 196 L CB 1.279 43.082 42.059 -0.427 0.000 1.232 196 L HN 0.712 nan 8.230 nan 0.000 0.413 197 A N 3.270 126.021 122.820 -0.116 0.000 2.343 197 A HA 0.429 4.749 4.320 0.000 0.000 0.305 197 A C -0.576 176.982 177.584 -0.044 0.000 1.308 197 A CA -0.398 51.605 52.037 -0.057 0.000 0.949 197 A CB -0.174 18.798 19.000 -0.046 0.000 1.148 197 A HN 0.653 nan 8.150 nan 0.000 0.545 198 D N 3.076 123.460 120.400 -0.027 0.000 2.359 198 D HA 0.498 5.138 4.640 0.000 0.000 0.230 198 D C 0.790 177.088 176.300 -0.003 0.000 1.118 198 D CA 0.262 54.255 54.000 -0.011 0.000 0.844 198 D CB 1.408 42.208 40.800 -0.000 0.000 1.059 198 D HN 0.408 nan 8.370 nan 0.000 0.493 199 A N 3.821 126.634 122.820 -0.011 0.000 2.238 199 A HA 0.069 4.389 4.320 0.000 0.000 0.210 199 A C 0.817 178.398 177.584 -0.006 0.000 1.179 199 A CA -0.043 51.982 52.037 -0.020 0.000 0.827 199 A CB -0.616 18.356 19.000 -0.047 0.000 0.856 199 A HN 0.789 nan 8.150 nan 0.000 0.488 200 N N 0.431 119.140 118.700 0.014 0.000 2.727 200 N HA -0.224 4.516 4.740 0.000 0.000 0.249 200 N C -0.028 175.474 175.510 -0.013 0.000 1.048 200 N CA 0.838 53.911 53.050 0.038 0.000 0.714 200 N CB -1.901 36.657 38.487 0.119 0.000 0.959 200 N HN 0.711 nan 8.380 nan 0.000 0.544 201 N N -3.092 115.575 118.700 -0.054 0.000 2.741 201 N HA -0.197 4.543 4.740 0.000 0.000 0.250 201 N C 0.834 176.300 175.510 -0.073 0.000 1.115 201 N CA 0.548 53.546 53.050 -0.087 0.000 0.724 201 N CB -0.982 37.430 38.487 -0.125 0.000 1.090 201 N HN 0.674 nan 8.380 nan 0.000 0.558 202 G N -0.508 108.251 108.800 -0.069 0.000 3.044 202 G HA2 0.317 4.277 3.960 0.000 0.000 0.223 202 G HA3 0.317 4.277 3.960 0.000 0.000 0.223 202 G C 0.440 175.257 174.900 -0.139 0.000 1.123 202 G CA -0.119 44.933 45.100 -0.079 0.000 0.765 202 G HN 0.150 nan 8.290 nan 0.000 0.546 203 L N 2.144 123.275 121.223 -0.154 0.000 2.325 203 L HA 0.424 4.764 4.340 0.000 0.000 0.279 203 L C 0.867 177.677 176.870 -0.099 0.000 1.054 203 L CA -0.921 53.790 54.840 -0.216 0.000 0.804 203 L CB 1.379 43.322 42.059 -0.194 0.000 1.200 203 L HN 0.040 nan 8.230 nan 0.000 0.436 204 T N -1.445 113.072 114.554 -0.062 0.000 2.860 204 T HA 0.172 4.522 4.350 0.000 0.000 0.299 204 T C 1.298 176.018 174.700 0.032 0.000 1.045 204 T CA -0.851 61.251 62.100 0.003 0.000 1.071 204 T CB 1.524 70.412 68.868 0.033 0.000 0.985 204 T HN 0.278 nan 8.240 nan 0.000 0.537 205 V N 1.170 121.102 119.914 0.030 0.000 2.332 205 V HA -0.155 3.965 4.120 0.000 0.000 0.248 205 V C 2.913 179.040 176.094 0.055 0.000 1.055 205 V CA 2.209 64.531 62.300 0.038 0.000 1.038 205 V CB -0.965 30.875 31.823 0.029 0.000 0.651 205 V HN 1.054 nan 8.190 nan 0.000 0.450 206 E N 0.051 120.284 120.200 0.056 0.000 2.070 206 E HA -0.332 4.018 4.350 0.000 0.000 0.197 206 E C 2.161 178.812 176.600 0.085 0.000 1.004 206 E CA 2.377 58.811 56.400 0.056 0.000 0.805 206 E CB -0.255 29.473 29.700 0.046 0.000 0.744 206 E HN 0.852 nan 8.360 nan 0.000 0.451 207 H N -0.490 118.578 119.070 -0.003 0.000 2.326 207 H HA -0.030 4.526 4.556 0.000 0.000 0.301 207 H C 2.003 177.327 175.328 -0.006 0.000 1.081 207 H CA 1.881 57.926 56.048 -0.005 0.000 1.334 207 H CB -0.060 29.699 29.762 -0.005 0.000 1.385 207 H HN 0.241 nan 8.280 nan 0.000 0.504 208 A N 0.938 123.894 122.820 0.226 0.000 1.883 208 A HA -0.167 4.153 4.320 0.000 0.000 0.217 208 A C 2.477 180.102 177.584 0.069 0.000 1.186 208 A CA 1.707 53.826 52.037 0.138 0.000 0.624 208 A CB -0.939 18.104 19.000 0.071 0.000 0.822 208 A HN 0.497 nan 8.150 nan 0.000 0.444 209 L N -1.374 119.877 121.223 0.047 0.000 2.093 209 L HA -0.184 4.156 4.340 0.000 0.000 0.208 209 L C 2.902 179.771 176.870 -0.001 0.000 1.085 209 L CA 1.443 56.295 54.840 0.020 0.000 0.755 209 L CB -0.454 41.616 42.059 0.018 0.000 0.904 209 L HN 0.369 nan 8.230 nan 0.000 0.435 210 R N -0.488 120.001 120.500 -0.018 0.000 2.073 210 R HA -0.194 4.146 4.340 0.000 0.000 0.234 210 R C 2.320 178.579 176.300 -0.068 0.000 1.134 210 R CA 1.643 57.709 56.100 -0.056 0.000 0.952 210 R CB -0.369 29.872 30.300 -0.098 0.000 0.850 210 R HN 0.318 nan 8.270 nan 0.000 0.433 211 M N 0.536 120.094 119.600 -0.070 0.000 2.080 211 M HA -0.205 4.275 4.480 0.000 0.000 0.260 211 M C 1.581 177.867 176.300 -0.023 0.000 1.068 211 M CA 1.671 56.943 55.300 -0.046 0.000 1.109 211 M CB -0.016 32.594 32.600 0.018 0.000 1.342 211 M HN 0.085 nan 8.290 nan 0.000 0.405 212 L N 0.021 121.240 121.223 -0.007 0.000 2.079 212 L HA -0.170 4.170 4.340 0.000 0.000 0.210 212 L C 2.776 179.637 176.870 -0.015 0.000 1.081 212 L CA 2.032 56.868 54.840 -0.008 0.000 0.752 212 L CB -1.513 40.547 42.059 0.001 0.000 0.896 212 L HN 0.437 nan 8.230 nan 0.000 0.433 213 S N -1.192 114.497 115.700 -0.019 0.000 2.402 213 S HA -0.089 4.381 4.470 0.000 0.000 0.229 213 S C 1.981 176.565 174.600 -0.026 0.000 1.021 213 S CA 0.838 59.026 58.200 -0.021 0.000 0.974 213 S CB -0.077 63.110 63.200 -0.021 0.000 0.800 213 S HN 0.400 nan 8.310 nan 0.000 0.484 214 L N 0.888 122.091 121.223 -0.034 0.000 2.313 214 L HA 0.239 4.579 4.340 0.000 0.000 0.214 214 L C 0.609 177.459 176.870 -0.034 0.000 1.119 214 L CA 0.073 54.891 54.840 -0.037 0.000 0.809 214 L CB -0.265 41.765 42.059 -0.048 0.000 0.933 214 L HN 0.243 nan 8.230 nan 0.000 0.449 215 L N 1.859 123.063 121.223 -0.032 0.000 2.490 215 L HA 0.077 4.417 4.340 0.000 0.000 0.274 215 L C -1.670 175.181 176.870 -0.032 0.000 1.201 215 L CA -1.515 53.305 54.840 -0.034 0.000 0.869 215 L CB -0.062 41.977 42.059 -0.034 0.000 1.123 215 L HN -0.078 nan 8.230 nan 0.000 0.484 216 P HA 0.194 nan 4.420 nan 0.000 0.272 216 P C -2.568 174.715 177.300 -0.029 0.000 1.230 216 P CA -1.152 61.929 63.100 -0.031 0.000 0.788 216 P CB -0.290 31.389 31.700 -0.036 0.000 0.949 217 P HA 0.239 nan 4.420 nan 0.000 0.276 217 P C 0.709 177.996 177.300 -0.021 0.000 1.244 217 P CA 0.318 63.407 63.100 -0.019 0.000 0.801 217 P CB 0.184 31.876 31.700 -0.014 0.000 1.006 218 G N -0.236 108.554 108.800 -0.017 0.000 2.132 218 G HA2 -0.187 3.773 3.960 0.000 0.000 0.234 218 G HA3 -0.187 3.773 3.960 0.000 0.000 0.234 218 G C -0.275 174.611 174.900 -0.023 0.000 0.989 218 G CA -0.312 44.779 45.100 -0.016 0.000 0.676 218 G HN 0.426 nan 8.290 nan 0.000 0.522 219 L N 0.490 121.693 121.223 -0.033 0.000 2.334 219 L HA 0.533 4.873 4.340 0.000 0.000 0.277 219 L C 0.039 176.886 176.870 -0.038 0.000 1.075 219 L CA -0.828 53.981 54.840 -0.051 0.000 0.804 219 L CB 1.204 43.219 42.059 -0.073 0.000 1.174 219 L HN 0.099 nan 8.230 nan 0.000 0.438 220 D N 3.704 124.080 120.400 -0.040 0.000 2.467 220 D HA 0.489 5.129 4.640 0.000 0.000 0.220 220 D C -1.065 175.210 176.300 -0.042 0.000 1.103 220 D CA -0.045 53.949 54.000 -0.010 0.000 0.886 220 D CB 0.682 41.504 40.800 0.038 0.000 1.025 220 D HN 0.357 nan 8.370 nan 0.000 0.514 221 I N 2.675 123.208 120.570 -0.063 0.000 2.827 221 I HA 0.394 4.564 4.170 0.000 0.000 0.298 221 I C -1.564 174.478 176.117 -0.125 0.000 1.235 221 I CA -0.734 60.497 61.300 -0.115 0.000 1.021 221 I CB 2.191 40.128 38.000 -0.105 0.000 1.259 221 I HN 0.016 nan 8.210 nan 0.000 0.427 222 V N 6.862 126.642 119.914 -0.222 0.000 2.459 222 V HA 0.420 4.541 4.120 0.000 0.000 0.295 222 V C -0.486 175.531 176.094 -0.127 0.000 1.029 222 V CA -0.714 61.493 62.300 -0.156 0.000 0.874 222 V CB 1.553 33.263 31.823 -0.189 0.000 0.985 222 V HN 0.533 nan 8.190 nan 0.000 0.438 223 L N 4.932 126.122 121.223 -0.055 0.000 2.281 223 L HA 0.491 4.831 4.340 0.000 0.000 0.285 223 L C 0.026 176.882 176.870 -0.023 0.000 1.074 223 L CA 0.371 55.188 54.840 -0.038 0.000 0.817 223 L CB 0.903 42.952 42.059 -0.016 0.000 1.168 223 L HN 0.835 nan 8.230 nan 0.000 0.434 224 E N 5.150 125.334 120.200 -0.028 0.000 2.179 224 E HA 0.578 4.928 4.350 0.000 0.000 0.275 224 E C 0.035 176.628 176.600 -0.012 0.000 0.945 224 E CA -0.240 56.155 56.400 -0.008 0.000 0.792 224 E CB 1.229 30.928 29.700 -0.002 0.000 1.125 224 E HN 0.998 nan 8.360 nan 0.000 0.397 225 A N 4.921 127.731 122.820 -0.016 0.000 2.519 225 A HA -0.113 4.207 4.320 0.000 0.000 0.297 225 A C -1.844 175.712 177.584 -0.047 0.000 1.472 225 A CA 0.555 52.567 52.037 -0.041 0.000 0.739 225 A CB -1.333 17.645 19.000 -0.038 0.000 1.096 225 A HN 0.723 nan 8.150 nan 0.000 0.414 226 P HA 0.063 nan 4.420 nan 0.000 0.222 226 P C 0.547 177.815 177.300 -0.054 0.000 1.153 226 P CA 1.187 64.265 63.100 -0.037 0.000 0.798 226 P CB 0.023 31.713 31.700 -0.015 0.000 0.796 227 C N -1.367 117.894 119.300 -0.065 0.000 2.971 227 C HA 0.702 5.162 4.460 0.000 0.000 0.310 227 C C 1.896 176.820 174.990 -0.109 0.000 1.285 227 C CA -0.130 58.845 59.018 -0.072 0.000 1.593 227 C CB 1.257 28.970 27.740 -0.045 0.000 2.076 227 C HN 0.119 nan 8.230 nan 0.000 0.472 228 A N 0.607 123.367 122.820 -0.100 0.000 2.123 228 A HA 0.321 4.641 4.320 0.000 0.000 0.214 228 A C 0.847 178.331 177.584 -0.167 0.000 1.152 228 A CA 1.122 53.084 52.037 -0.125 0.000 0.728 228 A CB -0.246 18.703 19.000 -0.085 0.000 0.814 228 A HN 1.147 nan 8.150 nan 0.000 0.464 229 S N -4.109 111.506 115.700 -0.142 0.000 2.627 229 S HA 0.443 4.913 4.470 0.000 0.000 0.283 229 S C 0.176 174.720 174.600 -0.093 0.000 1.127 229 S CA -0.703 57.410 58.200 -0.144 0.000 0.863 229 S CB 0.208 63.391 63.200 -0.028 0.000 1.121 229 S HN 0.354 nan 8.310 nan 0.000 0.479 230 W N 0.875 122.171 121.300 -0.006 0.000 2.335 230 W HA -0.064 4.596 4.660 0.000 0.000 0.311 230 W C 2.801 179.320 176.519 -0.000 0.000 1.213 230 W CA 1.233 58.576 57.345 -0.003 0.000 1.274 230 W CB -0.432 29.027 29.460 -0.001 0.000 1.148 230 W HN 0.914 nan 8.180 nan 0.000 0.498 231 A N 0.273 123.250 122.820 0.262 0.000 1.933 231 A HA -0.227 4.093 4.320 0.000 0.000 0.218 231 A C 1.710 179.353 177.584 0.099 0.000 1.175 231 A CA 1.908 54.033 52.037 0.147 0.000 0.628 231 A CB -0.770 18.294 19.000 0.107 0.000 0.814 231 A HN 0.393 nan 8.150 nan 0.000 0.444 232 E N -0.855 119.389 120.200 0.073 0.000 2.072 232 E HA -0.120 4.230 4.350 0.000 0.000 0.191 232 E C 2.074 178.703 176.600 0.049 0.000 0.985 232 E CA 1.629 58.054 56.400 0.043 0.000 0.801 232 E CB -0.269 29.439 29.700 0.013 0.000 0.750 232 E HN 0.603 nan 8.360 nan 0.000 0.452 233 T N 1.291 115.881 114.554 0.061 0.000 2.788 233 T HA -0.130 4.220 4.350 0.000 0.000 0.268 233 T C 1.635 176.388 174.700 0.089 0.000 1.044 233 T CA 1.073 63.213 62.100 0.066 0.000 1.139 233 T CB -0.076 68.840 68.868 0.079 0.000 0.867 233 T HN 0.108 nan 8.240 nan 0.000 0.454 234 K N 1.240 121.709 120.400 0.114 0.000 2.057 234 K HA -0.025 4.295 4.320 0.000 0.000 0.206 234 K C 2.759 179.395 176.600 0.060 0.000 1.050 234 K CA 1.391 57.732 56.287 0.090 0.000 0.935 234 K CB -0.207 32.345 32.500 0.087 0.000 0.715 234 K HN 0.237 nan 8.250 nan 0.000 0.439 235 S N 1.857 117.589 115.700 0.054 0.000 2.370 235 S HA -0.161 4.309 4.470 0.000 0.000 0.226 235 S C 1.915 176.536 174.600 0.035 0.000 1.033 235 S CA 1.125 59.349 58.200 0.039 0.000 1.011 235 S CB -0.323 62.898 63.200 0.035 0.000 0.852 235 S HN 0.190 nan 8.310 nan 0.000 0.457 236 L N 2.267 123.512 121.223 0.037 0.000 2.046 236 L HA 0.004 4.344 4.340 0.000 0.000 0.208 236 L C 2.293 179.183 176.870 0.032 0.000 1.077 236 L CA 1.734 56.593 54.840 0.032 0.000 0.747 236 L CB -0.685 41.392 42.059 0.030 0.000 0.896 236 L HN 0.083 nan 8.230 nan 0.000 0.432 237 R N 0.439 120.962 120.500 0.039 0.000 2.117 237 R HA -0.111 4.229 4.340 0.000 0.000 0.243 237 R C 2.019 178.338 176.300 0.032 0.000 1.143 237 R CA 1.646 57.770 56.100 0.039 0.000 0.968 237 R CB -0.911 29.420 30.300 0.051 0.000 0.863 237 R HN 0.509 nan 8.270 nan 0.000 0.444 238 A N -0.735 122.103 122.820 0.030 0.000 2.168 238 A HA 0.032 4.352 4.320 0.000 0.000 0.215 238 A C 1.662 179.259 177.584 0.020 0.000 1.152 238 A CA 1.119 53.171 52.037 0.024 0.000 0.716 238 A CB -0.120 18.894 19.000 0.023 0.000 0.794 238 A HN 0.312 nan 8.150 nan 0.000 0.465 239 R N -2.267 118.245 120.500 0.021 0.000 2.569 239 R HA 0.227 4.567 4.340 0.000 0.000 0.422 239 R C -0.961 175.349 176.300 0.017 0.000 0.980 239 R CA 0.020 56.130 56.100 0.017 0.000 1.164 239 R CB 0.897 31.207 30.300 0.017 0.000 1.520 239 R HN 0.375 nan 8.270 nan 0.000 0.567 240 C N -0.201 119.110 119.300 0.018 0.000 2.397 240 C HA 0.674 5.134 4.460 0.000 0.000 0.325 240 C C 1.307 176.307 174.990 0.017 0.000 1.201 240 C CA -0.416 58.612 59.018 0.017 0.000 1.377 240 C CB 1.113 28.865 27.740 0.020 0.000 2.038 240 C HN 0.558 nan 8.230 nan 0.000 0.457 241 A N 4.666 127.494 122.820 0.013 0.000 2.132 241 A HA 0.299 4.619 4.320 0.000 0.000 0.213 241 A C 0.563 178.156 177.584 0.015 0.000 1.154 241 A CA 0.523 52.568 52.037 0.014 0.000 0.753 241 A CB -0.178 18.828 19.000 0.010 0.000 0.826 241 A HN 0.706 nan 8.150 nan 0.000 0.469 242 L N 0.875 122.105 121.223 0.012 0.000 2.417 242 L HA 0.338 4.678 4.340 0.000 0.000 0.268 242 L C -2.128 174.754 176.870 0.020 0.000 1.158 242 L CA -1.912 52.934 54.840 0.011 0.000 0.819 242 L CB 0.082 42.141 42.059 -0.000 0.000 1.112 242 L HN 0.032 nan 8.230 nan 0.000 0.458 243 P HA 0.218 nan 4.420 nan 0.000 0.269 243 P C -1.062 176.261 177.300 0.037 0.000 1.215 243 P CA -0.332 62.795 63.100 0.044 0.000 0.780 243 P CB 0.595 32.337 31.700 0.069 0.000 0.898 244 L N 2.507 123.759 121.223 0.048 0.000 2.385 244 L HA 0.525 4.865 4.340 0.000 0.000 0.273 244 L C -0.632 176.275 176.870 0.061 0.000 0.990 244 L CA -0.423 54.444 54.840 0.044 0.000 0.821 244 L CB 1.595 43.680 42.059 0.043 0.000 1.279 244 L HN 0.276 nan 8.230 nan 0.000 0.412 245 L N 4.161 125.420 121.223 0.059 0.000 2.341 245 L HA 0.645 4.985 4.340 0.000 0.000 0.278 245 L C -1.270 175.630 176.870 0.049 0.000 1.005 245 L CA -0.330 54.554 54.840 0.074 0.000 0.818 245 L CB 1.401 43.523 42.059 0.106 0.000 1.259 245 L HN 0.489 nan 8.230 nan 0.000 0.418 246 L N 4.004 125.258 121.223 0.051 0.000 2.334 246 L HA 0.467 4.807 4.340 0.000 0.000 0.275 246 L C -0.443 176.435 176.870 0.013 0.000 1.036 246 L CA -0.268 54.584 54.840 0.020 0.000 0.807 246 L CB 1.821 43.905 42.059 0.042 0.000 1.231 246 L HN 0.699 nan 8.230 nan 0.000 0.438 247 D N -0.277 120.109 120.400 -0.024 0.000 3.000 247 D HA -0.006 4.635 4.640 0.000 0.000 0.190 247 D C 1.343 177.606 176.300 -0.061 0.000 1.503 247 D CA 0.168 54.164 54.000 -0.007 0.000 1.496 247 D CB 0.306 41.123 40.800 0.027 0.000 1.163 247 D HN 0.483 nan 8.370 nan 0.000 0.231 248 E N 0.205 120.322 120.200 -0.140 0.000 2.171 248 E HA -0.060 4.290 4.350 0.000 0.000 0.197 248 E C 1.914 178.362 176.600 -0.254 0.000 0.997 248 E CA 0.752 56.994 56.400 -0.264 0.000 0.810 248 E CB -0.098 29.376 29.700 -0.376 0.000 0.738 248 E HN 0.344 nan 8.360 nan 0.000 0.467 249 L N 0.366 121.406 121.223 -0.306 0.000 2.478 249 L HA 0.010 4.350 4.340 0.000 0.000 0.223 249 L C 0.203 176.952 176.870 -0.202 0.000 1.140 249 L CA 0.056 54.596 54.840 -0.500 0.000 0.842 249 L CB 0.140 41.637 42.059 -0.936 0.000 0.953 249 L HN 0.107 nan 8.230 nan 0.000 0.452 250 I N 0.330 120.878 120.570 -0.038 0.000 2.388 250 I HA 0.138 4.308 4.170 0.000 0.000 0.281 250 I C 0.546 176.704 176.117 0.068 0.000 1.046 250 I CA 0.288 61.648 61.300 0.100 0.000 1.187 250 I CB 1.185 39.247 38.000 0.102 0.000 1.351 250 I HN 0.247 nan 8.210 nan 0.000 0.472 251 Q N 2.456 122.312 119.800 0.093 0.000 2.511 251 Q HA 0.094 4.434 4.340 0.000 0.000 0.236 251 Q C 0.808 176.874 176.000 0.111 0.000 0.893 251 Q CA 0.396 56.248 55.803 0.082 0.000 0.947 251 Q CB 0.755 29.528 28.738 0.059 0.000 1.110 251 Q HN 0.730 nan 8.270 nan 0.000 0.591 252 T N -1.720 112.912 114.554 0.129 0.000 2.936 252 T HA 0.262 4.612 4.350 0.000 0.000 0.282 252 T C 0.584 175.349 174.700 0.108 0.000 1.003 252 T CA -0.598 61.584 62.100 0.137 0.000 1.005 252 T CB 1.591 70.544 68.868 0.142 0.000 1.097 252 T HN -0.140 nan 8.240 nan 0.000 0.532 253 E N 0.535 120.792 120.200 0.095 0.000 2.110 253 E HA -0.057 4.293 4.350 0.000 0.000 0.193 253 E C 2.344 178.976 176.600 0.054 0.000 0.988 253 E CA 1.976 58.410 56.400 0.056 0.000 0.804 253 E CB -0.732 28.990 29.700 0.037 0.000 0.745 253 E HN 0.919 nan 8.360 nan 0.000 0.458 254 T N -1.126 113.468 114.554 0.065 0.000 2.995 254 T HA -0.100 4.250 4.350 0.000 0.000 0.269 254 T C 1.196 175.913 174.700 0.028 0.000 1.091 254 T CA 0.998 63.120 62.100 0.037 0.000 1.128 254 T CB -0.136 68.754 68.868 0.037 0.000 0.891 254 T HN -0.077 nan 8.240 nan 0.000 0.492 255 D N 1.251 121.705 120.400 0.090 0.000 2.117 255 D HA -0.022 4.618 4.640 0.000 0.000 0.197 255 D C 1.952 178.316 176.300 0.106 0.000 0.987 255 D CA 0.603 54.696 54.000 0.155 0.000 0.829 255 D CB -0.407 40.591 40.800 0.330 0.000 0.961 255 D HN 0.260 nan 8.370 nan 0.000 0.460 256 L N 0.951 122.229 121.223 0.092 0.000 2.083 256 L HA -0.117 4.223 4.340 0.000 0.000 0.209 256 L C 2.026 178.904 176.870 0.013 0.000 1.083 256 L CA 1.058 55.938 54.840 0.066 0.000 0.752 256 L CB -0.427 41.663 42.059 0.051 0.000 0.899 256 L HN -0.035 nan 8.230 nan 0.000 0.433 257 I N -0.286 120.279 120.570 -0.008 0.000 2.226 257 I HA -0.248 3.922 4.170 0.000 0.000 0.245 257 I C 2.652 178.719 176.117 -0.084 0.000 1.100 257 I CA 1.430 62.709 61.300 -0.035 0.000 1.374 257 I CB -1.861 36.121 38.000 -0.030 0.000 1.057 257 I HN 0.291 nan 8.210 nan 0.000 0.413 258 A N 0.926 123.656 122.820 -0.151 0.000 1.908 258 A HA -0.148 4.172 4.320 0.000 0.000 0.218 258 A C 2.582 180.005 177.584 -0.268 0.000 1.181 258 A CA 2.110 53.975 52.037 -0.287 0.000 0.627 258 A CB -0.792 17.879 19.000 -0.547 0.000 0.818 258 A HN 0.421 nan 8.150 nan 0.000 0.445 259 A N -0.345 122.368 122.820 -0.179 0.000 1.902 259 A HA -0.047 4.273 4.320 0.000 0.000 0.217 259 A C 1.958 179.533 177.584 -0.015 0.000 1.181 259 A CA 1.728 53.745 52.037 -0.033 0.000 0.623 259 A CB -0.556 18.513 19.000 0.114 0.000 0.818 259 A HN 0.397 nan 8.150 nan 0.000 0.443 260 I N -0.218 120.340 120.570 -0.019 0.000 2.127 260 I HA -0.214 3.956 4.170 0.000 0.000 0.241 260 I C 2.454 178.554 176.117 -0.028 0.000 1.075 260 I CA 1.882 63.174 61.300 -0.014 0.000 1.334 260 I CB -0.716 37.277 38.000 -0.012 0.000 1.040 260 I HN 0.395 nan 8.210 nan 0.000 0.405 261 R N 0.929 121.398 120.500 -0.053 0.000 2.105 261 R HA -0.177 4.163 4.340 0.000 0.000 0.239 261 R C 1.412 177.681 176.300 -0.052 0.000 1.135 261 R CA 1.904 57.970 56.100 -0.056 0.000 0.967 261 R CB -0.496 29.757 30.300 -0.078 0.000 0.861 261 R HN 0.321 nan 8.270 nan 0.000 0.442 262 D N -0.233 120.130 120.400 -0.063 0.000 2.349 262 D HA 0.008 4.648 4.640 0.000 0.000 0.214 262 D C -0.304 175.992 176.300 -0.007 0.000 1.063 262 D CA 0.569 54.544 54.000 -0.043 0.000 0.847 262 D CB -0.015 40.745 40.800 -0.067 0.000 0.933 262 D HN 0.284 nan 8.370 nan 0.000 0.513 263 D N 0.247 120.647 120.400 -0.001 0.000 2.697 263 D HA -0.208 4.432 4.640 0.000 0.000 0.238 263 D C 0.774 177.096 176.300 0.037 0.000 1.152 263 D CA 0.055 54.065 54.000 0.017 0.000 0.666 263 D CB -1.124 39.684 40.800 0.014 0.000 1.037 263 D HN 0.134 nan 8.370 nan 0.000 0.423 264 L N -0.142 121.114 121.223 0.054 0.000 2.270 264 L HA 0.218 4.558 4.340 0.000 0.000 0.210 264 L C 1.067 177.992 176.870 0.092 0.000 1.104 264 L CA 1.583 56.478 54.840 0.093 0.000 0.804 264 L CB 0.257 42.410 42.059 0.157 0.000 0.937 264 L HN 0.731 nan 8.230 nan 0.000 0.450 265 C N -4.585 114.762 119.300 0.079 0.000 3.311 265 C HA 0.444 4.904 4.460 0.000 0.000 0.325 265 C C 0.209 175.236 174.990 0.061 0.000 1.352 265 C CA -0.866 58.197 59.018 0.075 0.000 1.308 265 C CB 0.869 28.664 27.740 0.092 0.000 1.619 265 C HN 0.217 nan 8.230 nan 0.000 0.469 266 D N 0.345 120.781 120.400 0.061 0.000 2.398 266 D HA 0.393 5.033 4.640 0.000 0.000 0.210 266 D C 0.661 176.996 176.300 0.058 0.000 1.094 266 D CA 0.860 54.893 54.000 0.055 0.000 0.839 266 D CB 1.343 42.177 40.800 0.058 0.000 0.963 266 D HN 1.111 nan 8.370 nan 0.000 0.506 267 G N 0.091 108.931 108.800 0.068 0.000 2.576 267 G HA2 0.448 4.408 3.960 0.000 0.000 0.290 267 G HA3 0.448 4.408 3.960 0.000 0.000 0.290 267 G C -2.025 172.917 174.900 0.069 0.000 1.442 267 G CA -0.479 44.663 45.100 0.070 0.000 0.792 267 G HN -0.008 nan 8.290 nan 0.000 0.491 268 V N -0.401 119.548 119.914 0.057 0.000 2.841 268 V HA 0.851 4.971 4.120 0.000 0.000 0.310 268 V C 0.207 176.329 176.094 0.047 0.000 1.090 268 V CA 0.082 62.413 62.300 0.051 0.000 0.930 268 V CB 2.029 33.876 31.823 0.039 0.000 1.014 268 V HN 1.519 nan 8.190 nan 0.000 0.425 269 G N 6.423 115.253 108.800 0.049 0.000 2.404 269 G HA2 0.553 4.513 3.960 0.000 0.000 0.316 269 G HA3 0.553 4.513 3.960 0.000 0.000 0.316 269 G C -0.738 174.177 174.900 0.024 0.000 1.074 269 G CA -0.464 44.661 45.100 0.042 0.000 0.989 269 G HN 0.720 nan 8.290 nan 0.000 0.430 270 L N 2.650 123.876 121.223 0.004 0.000 2.265 270 L HA 0.386 4.726 4.340 0.000 0.000 0.288 270 L C 0.336 177.199 176.870 -0.012 0.000 1.058 270 L CA -0.327 54.509 54.840 -0.006 0.000 0.809 270 L CB 1.136 43.178 42.059 -0.030 0.000 1.179 270 L HN 0.319 nan 8.230 nan 0.000 0.429 271 K N 2.562 122.963 120.400 0.003 0.000 2.323 271 K HA 0.278 4.598 4.320 0.000 0.000 0.259 271 K C 0.754 177.355 176.600 0.002 0.000 0.947 271 K CA -0.659 55.625 56.287 -0.005 0.000 0.819 271 K CB 2.632 35.135 32.500 0.006 0.000 1.109 271 K HN 0.287 nan 8.250 nan 0.000 0.429 272 V N 1.454 121.360 119.914 -0.014 0.000 2.250 272 V HA -0.335 3.785 4.120 0.000 0.000 0.250 272 V C 2.199 178.310 176.094 0.028 0.000 1.060 272 V CA 2.657 64.950 62.300 -0.012 0.000 1.030 272 V CB -0.588 31.221 31.823 -0.023 0.000 0.643 272 V HN 0.949 nan 8.190 nan 0.000 0.445 273 S N -0.197 115.528 115.700 0.042 0.000 2.461 273 S HA -0.182 4.288 4.470 0.000 0.000 0.228 273 S C 1.905 176.561 174.600 0.093 0.000 1.005 273 S CA 1.370 59.614 58.200 0.073 0.000 0.942 273 S CB -0.306 62.936 63.200 0.070 0.000 0.776 273 S HN 0.684 nan 8.310 nan 0.000 0.514 274 K N 0.903 121.356 120.400 0.088 0.000 2.031 274 K HA -0.047 4.273 4.320 0.000 0.000 0.205 274 K C 2.059 178.718 176.600 0.097 0.000 1.049 274 K CA 1.234 57.582 56.287 0.102 0.000 0.939 274 K CB -0.148 32.420 32.500 0.115 0.000 0.717 274 K HN 0.187 nan 8.250 nan 0.000 0.438 275 Q N -0.560 119.289 119.800 0.082 0.000 2.230 275 Q HA 0.073 4.413 4.340 0.000 0.000 0.202 275 Q C 1.205 177.305 176.000 0.166 0.000 0.963 275 Q CA 1.363 57.219 55.803 0.088 0.000 0.866 275 Q CB 0.361 29.114 28.738 0.024 0.000 0.931 275 Q HN 0.656 nan 8.270 nan 0.000 0.452 276 G N -1.248 107.660 108.800 0.180 0.000 2.148 276 G HA2 0.136 4.096 3.960 0.000 0.000 0.157 276 G HA3 0.136 4.096 3.960 0.000 0.000 0.157 276 G C 0.424 175.500 174.900 0.294 0.000 1.012 276 G CA 0.035 45.324 45.100 0.314 0.000 0.677 276 G HN 0.809 nan 8.290 nan 0.000 0.506 277 G N -1.071 107.799 108.800 0.118 0.000 2.362 277 G HA2 0.216 4.177 3.960 0.000 0.000 0.517 277 G HA3 0.216 4.177 3.960 0.000 0.000 0.517 277 G C 0.623 175.446 174.900 -0.128 0.000 1.256 277 G CA -0.136 44.992 45.100 0.047 0.000 1.027 277 G HN 0.742 nan 8.290 nan 0.000 0.491 278 I N 0.879 121.287 120.570 -0.269 0.000 2.202 278 I HA -0.095 4.075 4.170 0.000 0.000 0.242 278 I C 3.082 178.831 176.117 -0.614 0.000 1.091 278 I CA 2.653 63.575 61.300 -0.629 0.000 1.368 278 I CB -2.143 35.036 38.000 -1.368 0.000 1.058 278 I HN 0.686 nan 8.210 nan 0.000 0.410 279 T N 3.044 117.365 114.554 -0.388 0.000 2.570 279 T HA -0.118 4.232 4.350 0.000 0.000 0.266 279 T C -0.268 174.172 174.700 -0.435 0.000 1.071 279 T CA 2.272 64.221 62.100 -0.252 0.000 1.172 279 T CB -1.631 67.179 68.868 -0.098 0.000 0.864 279 T HN 0.322 nan 8.240 nan 0.000 0.421 280 P HA 0.007 nan 4.420 nan 0.000 0.221 280 P C 1.586 178.734 177.300 -0.253 0.000 1.150 280 P CA 0.950 63.778 63.100 -0.452 0.000 0.800 280 P CB -0.180 31.275 31.700 -0.408 0.000 0.787 281 M N -0.589 118.868 119.600 -0.239 0.000 2.117 281 M HA -0.092 4.388 4.480 0.000 0.000 0.262 281 M C 2.375 178.554 176.300 -0.202 0.000 1.065 281 M CA 1.480 56.664 55.300 -0.194 0.000 1.114 281 M CB -1.429 31.048 32.600 -0.206 0.000 1.361 281 M HN -0.014 nan 8.290 nan 0.000 0.408 282 L N -0.819 120.248 121.223 -0.259 0.000 2.046 282 L HA -0.210 4.130 4.340 0.000 0.000 0.208 282 L C 2.629 179.411 176.870 -0.146 0.000 1.077 282 L CA 1.260 55.975 54.840 -0.208 0.000 0.747 282 L CB -0.653 41.265 42.059 -0.234 0.000 0.896 282 L HN 0.263 nan 8.230 nan 0.000 0.432 283 R N -0.232 120.172 120.500 -0.160 0.000 2.081 283 R HA -0.171 4.169 4.340 0.000 0.000 0.235 283 R C 2.343 178.591 176.300 -0.086 0.000 1.131 283 R CA 1.409 57.438 56.100 -0.118 0.000 0.960 283 R CB -0.316 29.896 30.300 -0.147 0.000 0.856 283 R HN 0.486 nan 8.270 nan 0.000 0.436 284 Q N -0.095 119.649 119.800 -0.093 0.000 2.123 284 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 284 Q C 2.158 178.127 176.000 -0.053 0.000 0.966 284 Q CA 0.916 56.685 55.803 -0.056 0.000 0.845 284 Q CB -0.071 28.640 28.738 -0.046 0.000 0.907 284 Q HN 0.258 nan 8.270 nan 0.000 0.439 285 R N 0.839 121.294 120.500 -0.074 0.000 2.091 285 R HA -0.162 4.178 4.340 0.000 0.000 0.238 285 R C 2.127 178.397 176.300 -0.050 0.000 1.136 285 R CA 1.393 57.453 56.100 -0.067 0.000 0.959 285 R CB -0.240 30.007 30.300 -0.088 0.000 0.856 285 R HN 0.220 nan 8.270 nan 0.000 0.437 286 A N 0.882 123.671 122.820 -0.051 0.000 1.898 286 A HA -0.110 4.210 4.320 0.000 0.000 0.216 286 A C 2.151 179.720 177.584 -0.024 0.000 1.181 286 A CA 1.453 53.468 52.037 -0.036 0.000 0.620 286 A CB -0.461 18.517 19.000 -0.037 0.000 0.819 286 A HN 0.374 nan 8.150 nan 0.000 0.442 287 I N -0.159 120.396 120.570 -0.024 0.000 2.179 287 I HA -0.270 3.900 4.170 0.000 0.000 0.242 287 I C 2.951 179.064 176.117 -0.008 0.000 1.088 287 I CA 1.188 62.480 61.300 -0.013 0.000 1.357 287 I CB -0.345 37.649 38.000 -0.010 0.000 1.051 287 I HN 0.331 nan 8.210 nan 0.000 0.409 288 A N 0.589 123.402 122.820 -0.011 0.000 1.930 288 A HA -0.102 4.218 4.320 0.000 0.000 0.217 288 A C 2.511 180.092 177.584 -0.006 0.000 1.175 288 A CA 1.750 53.784 52.037 -0.006 0.000 0.627 288 A CB -0.781 18.212 19.000 -0.011 0.000 0.815 288 A HN 0.433 nan 8.150 nan 0.000 0.443 289 A N -0.113 122.700 122.820 -0.011 0.000 1.898 289 A HA 0.225 4.545 4.320 0.000 0.000 0.216 289 A C 2.485 180.074 177.584 0.008 0.000 1.181 289 A CA 1.820 53.856 52.037 -0.002 0.000 0.620 289 A CB -0.991 18.005 19.000 -0.008 0.000 0.819 289 A HN 1.042 nan 8.150 nan 0.000 0.442 290 A N -0.199 122.622 122.820 0.002 0.000 1.978 290 A HA 0.155 4.475 4.320 0.000 0.000 0.220 290 A C 2.280 179.869 177.584 0.009 0.000 1.170 290 A CA 1.932 53.972 52.037 0.005 0.000 0.636 290 A CB -0.744 18.256 19.000 -0.000 0.000 0.810 290 A HN 1.094 nan 8.150 nan 0.000 0.448 291 A N -1.891 120.934 122.820 0.009 0.000 2.238 291 A HA 0.411 4.731 4.320 0.000 0.000 0.208 291 A C 1.783 179.377 177.584 0.018 0.000 1.177 291 A CA 1.167 53.211 52.037 0.012 0.000 0.804 291 A CB -0.922 18.085 19.000 0.011 0.000 0.823 291 A HN 1.900 nan 8.150 nan 0.000 0.482 292 G N -1.287 107.526 108.800 0.021 0.000 2.147 292 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 292 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 292 G C 0.119 175.021 174.900 0.003 0.000 1.005 292 G CA 0.495 45.611 45.100 0.027 0.000 0.713 292 G HN 0.425 nan 8.290 nan 0.000 0.515 293 M N 0.825 120.424 119.600 -0.001 0.000 2.180 293 M HA 0.468 4.948 4.480 0.000 0.000 0.358 293 M C 1.213 177.494 176.300 -0.031 0.000 1.233 293 M CA -0.590 54.708 55.300 -0.003 0.000 1.114 293 M CB 1.437 34.043 32.600 0.010 0.000 1.594 293 M HN 0.364 nan 8.290 nan 0.000 0.467 294 V N 2.044 121.935 119.914 -0.038 0.000 3.133 294 V HA 0.533 4.653 4.120 0.000 0.000 0.305 294 V C -0.306 175.751 176.094 -0.062 0.000 1.084 294 V CA -0.604 61.643 62.300 -0.088 0.000 1.089 294 V CB 1.132 32.894 31.823 -0.102 0.000 1.073 294 V HN 0.934 nan 8.190 nan 0.000 0.477 295 M N 2.589 122.125 119.600 -0.107 0.000 2.224 295 M HA 0.377 4.857 4.480 0.000 0.000 0.281 295 M C -0.587 175.641 176.300 -0.120 0.000 1.025 295 M CA -0.044 55.209 55.300 -0.078 0.000 0.954 295 M CB 2.232 34.784 32.600 -0.080 0.000 1.639 295 M HN 0.857 nan 8.290 nan 0.000 0.461 296 S N 2.406 118.066 115.700 -0.065 0.000 2.475 296 S HA 0.620 5.090 4.470 0.000 0.000 0.281 296 S C -0.703 173.868 174.600 -0.049 0.000 1.198 296 S CA -0.604 57.553 58.200 -0.071 0.000 1.063 296 S CB 0.665 63.889 63.200 0.039 0.000 0.972 296 S HN 0.486 nan 8.310 nan 0.000 0.486 297 V N 6.748 126.621 119.914 -0.068 0.000 2.364 297 V HA 0.452 4.572 4.120 0.000 0.000 0.272 297 V C 0.196 176.267 176.094 -0.040 0.000 1.036 297 V CA -0.237 62.025 62.300 -0.063 0.000 0.880 297 V CB 0.726 32.496 31.823 -0.087 0.000 0.991 297 V HN 0.913 nan 8.190 nan 0.000 0.460 298 Q N 2.724 122.503 119.800 -0.035 0.000 2.943 298 Q HA 0.619 4.959 4.340 0.000 0.000 0.328 298 Q C -1.477 174.500 176.000 -0.039 0.000 0.934 298 Q CA -0.950 54.835 55.803 -0.030 0.000 0.782 298 Q CB 2.485 31.197 28.738 -0.042 0.000 1.470 298 Q HN 0.643 nan 8.270 nan 0.000 0.503 299 D N -1.068 119.294 120.400 -0.063 0.000 2.626 299 D HA 0.216 4.856 4.640 0.000 0.000 0.278 299 D C 0.353 176.550 176.300 -0.172 0.000 1.211 299 D CA 0.015 53.969 54.000 -0.076 0.000 0.903 299 D CB 1.902 42.678 40.800 -0.040 0.000 1.408 299 D HN 0.591 nan 8.370 nan 0.000 0.454 300 T N -1.284 113.160 114.554 -0.182 0.000 2.622 300 T HA 0.065 4.415 4.350 0.000 0.000 0.266 300 T C 1.118 175.586 174.700 -0.387 0.000 1.047 300 T CA 1.257 63.142 62.100 -0.357 0.000 1.159 300 T CB -0.095 68.662 68.868 -0.184 0.000 0.863 300 T HN 0.338 nan 8.240 nan 0.000 0.422 301 V N -1.342 118.430 119.914 -0.238 0.000 3.175 301 V HA 0.592 4.712 4.120 0.000 0.000 0.264 301 V C -0.767 175.235 176.094 -0.152 0.000 1.816 301 V CA -0.050 62.091 62.300 -0.265 0.000 0.989 301 V CB 1.442 32.954 31.823 -0.519 0.000 1.332 301 V HN 1.082 nan 8.190 nan 0.000 0.466 302 G N 1.513 110.251 108.800 -0.104 0.000 2.341 302 G HA2 0.631 4.591 3.960 0.000 0.000 0.299 302 G HA3 0.631 4.591 3.960 0.000 0.000 0.299 302 G C -0.364 174.542 174.900 0.011 0.000 1.274 302 G CA 0.500 45.587 45.100 -0.022 0.000 0.853 302 G HN 1.836 nan 8.290 nan 0.000 0.493 303 S N -0.995 114.727 115.700 0.037 0.000 2.337 303 S HA 0.353 4.823 4.470 0.000 0.000 0.258 303 S C 1.303 175.946 174.600 0.070 0.000 1.178 303 S CA 0.481 58.703 58.200 0.036 0.000 1.023 303 S CB 0.425 63.638 63.200 0.022 0.000 1.136 303 S HN 0.496 nan 8.310 nan 0.000 0.458 304 Q N 0.074 119.911 119.800 0.062 0.000 2.331 304 Q HA 0.355 4.695 4.340 0.000 0.000 0.203 304 Q C 1.871 177.949 176.000 0.130 0.000 0.944 304 Q CA 0.774 56.653 55.803 0.126 0.000 0.892 304 Q CB -0.570 28.208 28.738 0.067 0.000 0.983 304 Q HN 0.645 nan 8.270 nan 0.000 0.482 305 I N -0.500 120.109 120.570 0.066 0.000 2.252 305 I HA -0.247 3.923 4.170 0.000 0.000 0.245 305 I C 2.302 178.475 176.117 0.094 0.000 1.102 305 I CA 1.176 62.514 61.300 0.064 0.000 1.385 305 I CB -0.313 37.715 38.000 0.046 0.000 1.064 305 I HN 0.191 nan 8.210 nan 0.000 0.414 306 S N 0.887 116.647 115.700 0.099 0.000 2.368 306 S HA -0.216 4.254 4.470 0.000 0.000 0.224 306 S C 2.124 176.792 174.600 0.115 0.000 1.029 306 S CA 1.117 59.371 58.200 0.090 0.000 0.988 306 S CB -0.463 62.779 63.200 0.071 0.000 0.838 306 S HN 0.414 nan 8.310 nan 0.000 0.462 307 F N 2.742 122.687 119.950 -0.008 0.000 2.161 307 F HA -0.000 4.527 4.527 0.000 0.000 0.300 307 F C 2.301 178.093 175.800 -0.014 0.000 1.089 307 F CA 0.994 58.983 58.000 -0.018 0.000 1.282 307 F CB -1.133 37.854 39.000 -0.021 0.000 1.010 307 F HN 0.287 nan 8.300 nan 0.000 0.485 308 A N 0.422 123.178 122.820 -0.107 0.000 1.883 308 A HA -0.077 4.243 4.320 0.000 0.000 0.217 308 A C 2.499 180.033 177.584 -0.085 0.000 1.186 308 A CA 2.161 54.110 52.037 -0.148 0.000 0.624 308 A CB -1.620 17.408 19.000 0.046 0.000 0.822 308 A HN 0.498 nan 8.150 nan 0.000 0.444 309 A N -0.105 122.699 122.820 -0.026 0.000 1.877 309 A HA -0.104 4.216 4.320 0.000 0.000 0.216 309 A C 2.130 179.654 177.584 -0.100 0.000 1.186 309 A CA 1.566 53.585 52.037 -0.029 0.000 0.620 309 A CB -0.691 18.297 19.000 -0.021 0.000 0.822 309 A HN 0.506 nan 8.150 nan 0.000 0.443 310 I N -0.959 119.529 120.570 -0.136 0.000 2.118 310 I HA -0.276 3.894 4.170 0.000 0.000 0.241 310 I C 2.455 178.422 176.117 -0.250 0.000 1.070 310 I CA 1.505 62.712 61.300 -0.156 0.000 1.327 310 I CB -0.317 37.631 38.000 -0.086 0.000 1.034 310 I HN 0.383 nan 8.210 nan 0.000 0.405 311 L N 0.048 120.987 121.223 -0.472 0.000 2.056 311 L HA -0.210 4.130 4.340 0.000 0.000 0.207 311 L C 2.629 179.280 176.870 -0.365 0.000 1.078 311 L CA 1.960 56.482 54.840 -0.530 0.000 0.749 311 L CB -1.010 40.507 42.059 -0.903 0.000 0.901 311 L HN 0.244 nan 8.230 nan 0.000 0.433 312 H N -0.477 118.442 119.070 -0.251 0.000 2.319 312 H HA -0.145 4.411 4.556 0.000 0.000 0.299 312 H C 2.339 177.567 175.328 -0.167 0.000 1.092 312 H CA 2.207 58.150 56.048 -0.175 0.000 1.302 312 H CB -0.243 29.433 29.762 -0.144 0.000 1.373 312 H HN 0.333 nan 8.280 nan 0.000 0.497 313 L N -0.003 121.179 121.223 -0.069 0.000 2.017 313 L HA -0.145 4.195 4.340 0.000 0.000 0.208 313 L C 2.950 179.748 176.870 -0.119 0.000 1.073 313 L CA 0.978 55.744 54.840 -0.124 0.000 0.745 313 L CB -0.510 41.453 42.059 -0.159 0.000 0.894 313 L HN 0.199 nan 8.230 nan 0.000 0.432 314 A N -0.512 122.229 122.820 -0.132 0.000 1.940 314 A HA -0.297 4.024 4.320 0.000 0.000 0.219 314 A C 2.203 179.717 177.584 -0.116 0.000 1.176 314 A CA 1.953 53.913 52.037 -0.127 0.000 0.631 314 A CB -0.526 18.392 19.000 -0.135 0.000 0.814 314 A HN 0.415 nan 8.150 nan 0.000 0.446 315 Q N 0.552 120.280 119.800 -0.121 0.000 2.224 315 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 315 Q C 1.851 177.811 176.000 -0.068 0.000 0.970 315 Q CA 1.804 57.546 55.803 -0.103 0.000 0.865 315 Q CB -0.297 28.368 28.738 -0.121 0.000 0.922 315 Q HN 0.721 nan 8.270 nan 0.000 0.445 316 S N -1.859 113.804 115.700 -0.062 0.000 2.634 316 S HA 0.171 4.641 4.470 0.000 0.000 0.221 316 S C 0.095 174.659 174.600 -0.060 0.000 0.952 316 S CA -0.379 57.791 58.200 -0.051 0.000 0.930 316 S CB 0.199 63.371 63.200 -0.046 0.000 0.780 316 S HN 0.084 nan 8.310 nan 0.000 0.498 317 T N 5.594 120.105 114.554 -0.071 0.000 2.771 317 T HA 0.398 4.748 4.350 0.000 0.000 0.291 317 T C -2.786 171.880 174.700 -0.057 0.000 0.954 317 T CA -1.418 60.640 62.100 -0.070 0.000 1.045 317 T CB 1.100 69.915 68.868 -0.089 0.000 0.917 317 T HN 0.172 nan 8.240 nan 0.000 0.484 318 P HA 0.046 nan 4.420 nan 0.000 0.258 318 P C 0.597 177.885 177.300 -0.020 0.000 1.172 318 P CA -0.116 62.975 63.100 -0.016 0.000 0.762 318 P CB 0.660 32.367 31.700 0.011 0.000 0.764 319 R N 3.284 123.773 120.500 -0.017 0.000 2.120 319 R HA -0.192 4.148 4.340 0.000 0.000 0.234 319 R C 2.109 178.395 176.300 -0.022 0.000 1.123 319 R CA 1.642 57.719 56.100 -0.037 0.000 0.975 319 R CB -1.618 28.663 30.300 -0.032 0.000 0.866 319 R HN 0.599 nan 8.270 nan 0.000 0.446 320 H N -0.542 118.483 119.070 -0.076 0.000 2.352 320 H HA -0.056 4.500 4.556 0.000 0.000 0.299 320 H C 1.416 176.692 175.328 -0.086 0.000 1.097 320 H CA 2.228 58.234 56.048 -0.069 0.000 1.311 320 H CB 0.008 29.740 29.762 -0.049 0.000 1.377 320 H HN 0.231 nan 8.280 nan 0.000 0.504 321 L N -0.498 120.631 121.223 -0.156 0.000 2.463 321 L HA 0.130 4.470 4.340 0.000 0.000 0.219 321 L C 0.363 177.108 176.870 -0.210 0.000 1.088 321 L CA -0.375 54.340 54.840 -0.208 0.000 0.849 321 L CB 0.142 42.141 42.059 -0.101 0.000 1.012 321 L HN 0.158 nan 8.230 nan 0.000 0.468 322 L N 1.376 122.486 121.223 -0.188 0.000 2.453 322 L HA 0.090 4.430 4.340 0.000 0.000 0.272 322 L C 0.204 176.865 176.870 -0.348 0.000 1.182 322 L CA 0.652 55.361 54.840 -0.218 0.000 0.858 322 L CB 0.138 42.096 42.059 -0.168 0.000 1.120 322 L HN 0.057 nan 8.230 nan 0.000 0.474 323 R N 4.388 124.626 120.500 -0.436 0.000 2.748 323 R HA 0.363 4.703 4.340 0.000 0.000 0.283 323 R C -0.892 175.097 176.300 -0.518 0.000 1.507 323 R CA -0.302 55.332 56.100 -0.777 0.000 1.666 323 R CB -0.298 29.207 30.300 -1.325 0.000 1.237 323 R HN 0.903 nan 8.270 nan 0.000 0.633 324 C N -0.531 118.575 119.300 -0.323 0.000 0.168 324 C HA -0.122 4.338 4.460 0.000 0.000 0.017 324 C C 0.708 175.633 174.990 -0.108 0.000 0.171 324 C CA -0.571 58.344 59.018 -0.172 0.000 0.499 324 C CB -0.875 26.805 27.740 -0.101 0.000 3.212 324 C HN 0.798 nan 8.230 nan 0.000 1.118 325 A N 1.317 124.102 122.820 -0.059 0.000 2.340 325 A HA 0.799 5.119 4.320 0.000 0.000 0.331 325 A C -0.629 176.993 177.584 0.064 0.000 1.140 325 A CA -0.472 51.558 52.037 -0.011 0.000 0.801 325 A CB 0.827 19.814 19.000 -0.021 0.000 1.234 325 A HN 1.783 nan 8.150 nan 0.000 0.469 326 L N 1.292 122.566 121.223 0.085 0.000 2.360 326 L HA 0.308 4.648 4.340 0.000 0.000 0.276 326 L C -0.356 176.638 176.870 0.208 0.000 1.121 326 L CA 0.185 55.094 54.840 0.115 0.000 0.845 326 L CB 0.617 42.705 42.059 0.048 0.000 1.143 326 L HN 0.628 nan 8.230 nan 0.000 0.452 327 D N 2.618 123.118 120.400 0.166 0.000 2.456 327 D HA 0.100 4.740 4.640 0.000 0.000 0.219 327 D C 1.071 177.334 176.300 -0.062 0.000 1.126 327 D CA 0.160 54.133 54.000 -0.045 0.000 0.890 327 D CB 0.969 41.724 40.800 -0.075 0.000 1.025 327 D HN 0.736 nan 8.370 nan 0.000 0.511 328 T N 0.828 115.328 114.554 -0.090 0.000 3.155 328 T HA -0.056 4.294 4.350 0.000 0.000 0.264 328 T C 1.622 176.268 174.700 -0.090 0.000 1.160 328 T CA 0.509 62.574 62.100 -0.058 0.000 1.075 328 T CB 0.021 68.884 68.868 -0.007 0.000 0.921 328 T HN 0.272 nan 8.240 nan 0.000 0.533 329 R N 0.809 121.194 120.500 -0.191 0.000 2.148 329 R HA 0.279 4.619 4.340 0.000 0.000 0.223 329 R C 2.736 179.014 176.300 -0.037 0.000 1.088 329 R CA 0.945 56.962 56.100 -0.139 0.000 0.985 329 R CB -0.391 29.766 30.300 -0.238 0.000 0.880 329 R HN 0.497 nan 8.270 nan 0.000 0.451 330 A N 0.204 123.035 122.820 0.019 0.000 2.209 330 A HA -0.043 4.277 4.320 0.000 0.000 0.212 330 A C 1.840 179.467 177.584 0.072 0.000 1.158 330 A CA 0.990 53.066 52.037 0.064 0.000 0.742 330 A CB -0.161 18.911 19.000 0.120 0.000 0.790 330 A HN 0.196 nan 8.150 nan 0.000 0.472 331 M N -1.328 118.302 119.600 0.050 0.000 2.653 331 M HA 0.084 4.565 4.480 0.000 0.000 0.259 331 M C 1.091 177.462 176.300 0.118 0.000 1.244 331 M CA 1.071 56.412 55.300 0.067 0.000 1.163 331 M CB 0.540 33.127 32.600 -0.023 0.000 1.309 331 M HN 0.463 nan 8.290 nan 0.000 0.509 332 T N -3.155 111.451 114.554 0.086 0.000 2.910 332 T HA 0.285 4.635 4.350 0.000 0.000 0.287 332 T C 0.432 175.171 174.700 0.065 0.000 1.050 332 T CA -0.543 61.628 62.100 0.118 0.000 1.011 332 T CB 2.158 71.115 68.868 0.148 0.000 1.195 332 T HN -0.140 nan 8.240 nan 0.000 0.540 333 T N 0.818 115.409 114.554 0.062 0.000 3.107 333 T HA 0.496 4.846 4.350 0.000 0.000 0.249 333 T C 0.906 175.621 174.700 0.024 0.000 1.096 333 T CA 0.272 62.393 62.100 0.036 0.000 1.012 333 T CB -0.718 68.170 68.868 0.033 0.000 0.977 333 T HN 0.928 nan 8.240 nan 0.000 0.527 334 A N 1.493 124.332 122.820 0.032 0.000 2.366 334 A HA 0.417 4.737 4.320 0.000 0.000 0.249 334 A C 0.098 177.683 177.584 0.002 0.000 1.084 334 A CA -0.158 51.891 52.037 0.020 0.000 0.794 334 A CB 0.340 19.359 19.000 0.032 0.000 1.034 334 A HN 0.373 nan 8.150 nan 0.000 0.491 335 E N 2.092 122.287 120.200 -0.008 0.000 2.914 335 E HA 0.246 4.596 4.350 0.000 0.000 0.246 335 E C -0.323 176.254 176.600 -0.040 0.000 1.146 335 E CA -0.071 56.316 56.400 -0.022 0.000 0.803 335 E CB 0.731 30.419 29.700 -0.020 0.000 1.409 335 E HN 0.632 nan 8.360 nan 0.000 0.392 336 L N -0.110 121.083 121.223 -0.051 0.000 2.463 336 L HA 0.388 4.728 4.340 0.000 0.000 0.219 336 L C 0.862 177.642 176.870 -0.149 0.000 1.088 336 L CA 0.352 55.137 54.840 -0.093 0.000 0.849 336 L CB 0.315 42.324 42.059 -0.083 0.000 1.012 336 L HN 0.272 nan 8.230 nan 0.000 0.468 337 A N -0.418 122.333 122.820 -0.115 0.000 2.610 337 A HA 0.533 4.853 4.320 0.000 0.000 0.291 337 A C -1.280 176.260 177.584 -0.073 0.000 1.086 337 A CA -0.576 51.378 52.037 -0.139 0.000 0.677 337 A CB 1.319 20.202 19.000 -0.196 0.000 1.278 337 A HN 0.018 nan 8.150 nan 0.000 0.414 338 E N 0.176 120.336 120.200 -0.066 0.000 2.191 338 E HA 0.620 4.970 4.350 0.000 0.000 0.278 338 E C -1.311 175.288 176.600 -0.003 0.000 0.972 338 E CA -0.367 56.017 56.400 -0.026 0.000 0.804 338 E CB 1.896 31.582 29.700 -0.024 0.000 1.110 338 E HN 0.517 nan 8.360 nan 0.000 0.394 339 I N 2.349 122.935 120.570 0.026 0.000 2.644 339 I HA 0.174 4.344 4.170 0.000 0.000 0.291 339 I C -1.634 174.512 176.117 0.049 0.000 1.180 339 I CA -0.699 60.629 61.300 0.048 0.000 1.040 339 I CB 2.017 40.068 38.000 0.085 0.000 1.255 339 I HN 0.431 nan 8.210 nan 0.000 0.422 340 D N 6.770 127.190 120.400 0.034 0.000 2.441 340 D HA 0.616 5.256 4.640 0.000 0.000 0.221 340 D C -0.324 175.991 176.300 0.026 0.000 1.156 340 D CA 0.186 54.201 54.000 0.025 0.000 0.896 340 D CB 0.825 41.634 40.800 0.014 0.000 1.028 340 D HN 0.597 nan 8.370 nan 0.000 0.509 341 A N 4.589 127.440 122.820 0.051 0.000 3.464 341 A HA 0.306 4.626 4.320 0.000 0.000 0.243 341 A C -2.572 175.055 177.584 0.072 0.000 1.100 341 A CA -0.893 51.185 52.037 0.069 0.000 0.957 341 A CB 0.254 19.335 19.000 0.135 0.000 1.340 341 A HN 0.373 nan 8.150 nan 0.000 0.645 342 P HA 0.340 nan 4.420 nan 0.000 0.274 342 P C -0.435 176.846 177.300 -0.031 0.000 1.256 342 P CA -0.310 62.784 63.100 -0.009 0.000 0.795 342 P CB 0.910 32.602 31.700 -0.012 0.000 1.038 343 L N 2.037 123.224 121.223 -0.060 0.000 2.356 343 L HA 0.219 4.559 4.340 0.000 0.000 0.282 343 L C 1.049 177.881 176.870 -0.065 0.000 1.132 343 L CA 0.526 55.309 54.840 -0.094 0.000 0.923 343 L CB -0.839 41.129 42.059 -0.152 0.000 1.278 343 L HN 0.415 nan 8.230 nan 0.000 0.436 344 R N 0.728 121.195 120.500 -0.055 0.000 2.808 344 R HA 0.605 4.945 4.340 0.000 0.000 0.272 344 R C -0.809 175.466 176.300 -0.042 0.000 0.995 344 R CA -0.955 55.121 56.100 -0.040 0.000 0.917 344 R CB 1.149 31.433 30.300 -0.027 0.000 1.217 344 R HN 0.276 nan 8.270 nan 0.000 0.471 345 D N 0.469 120.850 120.400 -0.032 0.000 2.772 345 D HA -0.206 4.434 4.640 0.000 0.000 0.233 345 D C 0.813 177.091 176.300 -0.037 0.000 1.143 345 D CA 1.930 55.913 54.000 -0.029 0.000 0.700 345 D CB -1.173 39.611 40.800 -0.026 0.000 1.076 345 D HN 1.123 nan 8.370 nan 0.000 0.430 346 G N -1.756 107.017 108.800 -0.044 0.000 2.232 346 G HA2 -0.049 3.911 3.960 0.000 0.000 0.226 346 G HA3 -0.049 3.911 3.960 0.000 0.000 0.226 346 G C 0.633 175.482 174.900 -0.085 0.000 0.996 346 G CA 0.665 45.733 45.100 -0.053 0.000 0.626 346 G HN 1.308 nan 8.290 nan 0.000 0.509 347 G N -0.775 107.969 108.800 -0.094 0.000 2.619 347 G HA2 0.772 4.732 3.960 0.000 0.000 0.146 347 G HA3 0.772 4.732 3.960 0.000 0.000 0.146 347 G C -0.861 173.978 174.900 -0.101 0.000 1.192 347 G CA 1.142 46.168 45.100 -0.123 0.000 1.063 347 G HN 1.820 nan 8.290 nan 0.000 0.538 348 A N -0.603 122.172 122.820 -0.075 0.000 2.401 348 A HA 0.850 5.170 4.320 0.000 0.000 0.310 348 A C -0.479 177.067 177.584 -0.063 0.000 1.075 348 A CA -0.236 51.782 52.037 -0.032 0.000 0.746 348 A CB 1.712 20.760 19.000 0.080 0.000 1.277 348 A HN 1.204 nan 8.150 nan 0.000 0.425 349 S N 0.717 116.376 115.700 -0.068 0.000 2.482 349 S HA 0.674 5.144 4.470 0.000 0.000 0.303 349 S C 0.244 174.755 174.600 -0.148 0.000 1.091 349 S CA -0.210 57.931 58.200 -0.100 0.000 1.057 349 S CB 1.657 64.815 63.200 -0.070 0.000 1.031 349 S HN 1.431 nan 8.310 nan 0.000 0.485 350 A N 4.637 127.319 122.820 -0.229 0.000 2.498 350 A HA 0.470 4.790 4.320 0.000 0.000 0.239 350 A C -1.882 175.582 177.584 -0.200 0.000 1.068 350 A CA -0.851 50.961 52.037 -0.376 0.000 0.766 350 A CB -0.609 18.056 19.000 -0.558 0.000 1.003 350 A HN 0.548 nan 8.150 nan 0.000 0.497 351 P HA 0.113 nan 4.420 nan 0.000 0.273 351 P C 0.429 177.757 177.300 0.047 0.000 1.250 351 P CA 0.085 63.171 63.100 -0.024 0.000 0.793 351 P CB 0.776 32.485 31.700 0.016 0.000 1.011 352 S N -2.362 113.366 115.700 0.047 0.000 2.523 352 S HA 0.097 4.567 4.470 0.000 0.000 0.217 352 S C 0.103 174.738 174.600 0.060 0.000 0.996 352 S CA -0.353 57.880 58.200 0.054 0.000 0.921 352 S CB -0.562 62.655 63.200 0.028 0.000 0.829 352 S HN 0.344 nan 8.310 nan 0.000 0.495 353 D N 4.104 124.543 120.400 0.064 0.000 2.414 353 D HA 0.339 4.979 4.640 0.000 0.000 0.242 353 D C -2.530 173.804 176.300 0.058 0.000 1.129 353 D CA -1.119 52.915 54.000 0.056 0.000 0.885 353 D CB -0.070 40.764 40.800 0.056 0.000 1.198 353 D HN 0.137 nan 8.370 nan 0.000 0.437 354 P HA 0.165 nan 4.420 nan 0.000 0.269 354 P C 0.831 178.140 177.300 0.015 0.000 1.217 354 P CA 0.366 63.481 63.100 0.025 0.000 0.783 354 P CB 0.482 32.197 31.700 0.025 0.000 0.898 355 G N 0.371 109.160 108.800 -0.018 0.000 2.552 355 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 355 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 355 G C 0.746 175.559 174.900 -0.145 0.000 1.234 355 G CA 0.132 45.211 45.100 -0.035 0.000 0.944 355 G HN 0.478 nan 8.290 nan 0.000 0.568 356 L N 1.825 123.017 121.223 -0.050 0.000 2.291 356 L HA 0.306 4.646 4.340 0.000 0.000 0.214 356 L C 2.283 179.255 176.870 0.171 0.000 1.120 356 L CA 1.215 56.053 54.840 -0.003 0.000 0.799 356 L CB -0.625 41.489 42.059 0.091 0.000 0.925 356 L HN 2.189 nan 8.230 nan 0.000 0.446 357 G N 0.902 109.774 108.800 0.120 0.000 2.291 357 G HA2 -0.250 3.710 3.960 0.000 0.000 0.271 357 G HA3 -0.250 3.710 3.960 0.000 0.000 0.271 357 G C -0.340 174.611 174.900 0.085 0.000 1.099 357 G CA -0.179 44.993 45.100 0.120 0.000 0.919 357 G HN 0.187 nan 8.290 nan 0.000 0.496 358 L N -1.105 120.157 121.223 0.065 0.000 2.333 358 L HA 0.777 5.117 4.340 0.000 0.000 0.269 358 L C 0.749 177.608 176.870 -0.018 0.000 1.010 358 L CA -1.135 53.712 54.840 0.012 0.000 0.818 358 L CB 1.904 43.946 42.059 -0.029 0.000 1.306 358 L HN 0.151 nan 8.230 nan 0.000 0.430 359 R N 1.333 121.799 120.500 -0.056 0.000 2.358 359 R HA 0.431 4.771 4.340 0.000 0.000 0.309 359 R C -1.317 174.884 176.300 -0.163 0.000 1.026 359 R CA -0.580 55.475 56.100 -0.076 0.000 0.909 359 R CB 1.663 31.943 30.300 -0.033 0.000 1.153 359 R HN 0.270 nan 8.270 nan 0.000 0.515 360 V N 3.925 123.663 119.914 -0.294 0.000 2.439 360 V HA 0.022 4.142 4.120 0.000 0.000 0.271 360 V C 0.321 176.223 176.094 -0.320 0.000 1.040 360 V CA -0.482 61.519 62.300 -0.498 0.000 1.002 360 V CB 0.695 31.787 31.823 -1.219 0.000 1.000 360 V HN 0.646 nan 8.190 nan 0.000 0.477 361 N N 5.110 123.664 118.700 -0.244 0.000 2.819 361 N HA 0.065 4.805 4.740 0.000 0.000 0.284 361 N C 1.246 176.658 175.510 -0.163 0.000 1.196 361 N CA 0.038 52.996 53.050 -0.152 0.000 1.114 361 N CB -0.044 38.382 38.487 -0.103 0.000 1.437 361 N HN 0.498 nan 8.380 nan 0.000 0.518 362 R N 0.520 120.932 120.500 -0.147 0.000 2.303 362 R HA -0.096 4.244 4.340 0.000 0.000 0.225 362 R C 0.278 176.550 176.300 -0.047 0.000 1.114 362 R CA 1.141 57.178 56.100 -0.103 0.000 1.007 362 R CB 0.280 30.585 30.300 0.008 0.000 0.861 362 R HN 0.330 nan 8.270 nan 0.000 0.471 363 D N -0.889 119.490 120.400 -0.036 0.000 2.327 363 D HA 0.025 4.665 4.640 0.000 0.000 0.205 363 D C 1.310 177.601 176.300 -0.014 0.000 0.989 363 D CA 0.806 54.801 54.000 -0.008 0.000 0.873 363 D CB 0.284 41.083 40.800 -0.002 0.000 0.955 363 D HN 0.287 nan 8.370 nan 0.000 0.515 364 A N 0.482 123.278 122.820 -0.040 0.000 2.119 364 A HA 0.014 4.334 4.320 0.000 0.000 0.217 364 A C 2.153 179.722 177.584 -0.025 0.000 1.153 364 A CA 0.476 52.493 52.037 -0.034 0.000 0.692 364 A CB -0.347 18.622 19.000 -0.052 0.000 0.799 364 A HN 0.164 nan 8.150 nan 0.000 0.458 365 L N -1.399 119.798 121.223 -0.043 0.000 2.249 365 L HA 0.274 4.614 4.340 0.000 0.000 0.207 365 L C 1.401 178.314 176.870 0.072 0.000 1.090 365 L CA 0.536 55.362 54.840 -0.023 0.000 0.802 365 L CB -0.787 41.163 42.059 -0.181 0.000 0.947 365 L HN 0.570 nan 8.230 nan 0.000 0.453 366 G N 0.215 109.059 108.800 0.073 0.000 2.756 366 G HA2 -0.248 3.712 3.960 0.000 0.000 0.678 366 G HA3 -0.248 3.712 3.960 0.000 0.000 0.678 366 G C -0.146 174.862 174.900 0.180 0.000 1.349 366 G CA -0.300 44.863 45.100 0.105 0.000 0.847 366 G HN 0.101 nan 8.290 nan 0.000 0.548 367 T N 2.040 116.678 114.554 0.140 0.000 2.901 367 T HA 0.524 4.874 4.350 0.000 0.000 0.301 367 T C -1.393 173.388 174.700 0.135 0.000 1.012 367 T CA -0.246 61.939 62.100 0.143 0.000 1.135 367 T CB 0.373 69.287 68.868 0.077 0.000 0.936 367 T HN 0.625 nan 8.240 nan 0.000 0.539 368 P HA -0.024 nan 4.420 nan 0.000 0.263 368 P C 1.286 178.545 177.300 -0.068 0.000 1.175 368 P CA -0.071 62.950 63.100 -0.131 0.000 0.761 368 P CB 0.270 31.837 31.700 -0.222 0.000 0.794 369 V N -0.355 119.521 119.914 -0.063 0.000 2.667 369 V HA -0.000 4.120 4.120 0.000 0.000 0.252 369 V C 0.723 176.771 176.094 -0.076 0.000 1.065 369 V CA 1.561 63.840 62.300 -0.035 0.000 1.083 369 V CB -1.075 30.749 31.823 0.002 0.000 0.692 369 V HN 0.495 nan 8.190 nan 0.000 0.468 370 K N -0.830 119.498 120.400 -0.121 0.000 2.578 370 K HA 0.631 4.951 4.320 0.000 0.000 0.269 370 K C -1.140 175.315 176.600 -0.241 0.000 0.941 370 K CA 0.021 56.188 56.287 -0.199 0.000 0.847 370 K CB 2.127 34.533 32.500 -0.157 0.000 1.397 370 K HN 0.255 nan 8.250 nan 0.000 0.422 371 T N 2.636 116.954 114.554 -0.393 0.000 2.909 371 T HA 0.686 5.036 4.350 0.000 0.000 0.299 371 T C -1.145 173.244 174.700 -0.518 0.000 1.073 371 T CA -0.440 61.489 62.100 -0.285 0.000 0.999 371 T CB 0.527 69.296 68.868 -0.164 0.000 1.098 371 T HN 0.317 nan 8.240 nan 0.000 0.477 372 F N 0.000 119.921 119.950 -0.049 0.000 2.286 372 F HA 0.000 4.527 4.527 0.000 0.000 0.279 372 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 372 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574