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_G 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 0.000 176.836 176.870 -0.056 0.000 1.165 1 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 1 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 2 K N 3.932 124.302 120.400 -0.050 0.000 2.542 2 K HA 0.603 4.923 4.320 0.000 0.000 0.259 2 K C -1.398 175.175 176.600 -0.045 0.000 0.932 2 K CA -0.669 55.590 56.287 -0.047 0.000 0.820 2 K CB 1.962 34.440 32.500 -0.037 0.000 1.345 2 K HN 0.613 nan 8.250 nan 0.000 0.432 3 I N 3.280 123.822 120.570 -0.046 0.000 2.396 3 I HA 0.016 4.186 4.170 0.000 0.000 0.289 3 I C 1.340 177.437 176.117 -0.032 0.000 1.056 3 I CA 0.287 61.561 61.300 -0.043 0.000 1.365 3 I CB 1.274 39.247 38.000 -0.045 0.000 1.407 3 I HN 0.820 nan 8.210 nan 0.000 0.509 4 T N 2.997 117.534 114.554 -0.029 0.000 3.038 4 T HA 0.195 4.545 4.350 0.000 0.000 0.244 4 T C 0.758 175.453 174.700 -0.008 0.000 1.016 4 T CA -0.146 61.943 62.100 -0.018 0.000 1.098 4 T CB 0.360 69.217 68.868 -0.019 0.000 0.954 4 T HN 0.514 nan 8.240 nan 0.000 0.469 5 R N 0.162 120.654 120.500 -0.014 0.000 2.584 5 R HA 0.671 5.011 4.340 0.000 0.000 0.276 5 R C -2.124 174.170 176.300 -0.010 0.000 1.046 5 R CA -0.808 55.290 56.100 -0.003 0.000 0.906 5 R CB 1.631 31.921 30.300 -0.016 0.000 1.215 5 R HN 0.266 nan 8.270 nan 0.000 0.449 6 I N 3.171 123.764 120.570 0.039 0.000 2.439 6 I HA 0.297 4.467 4.170 0.000 0.000 0.285 6 I C -1.075 175.079 176.117 0.062 0.000 1.021 6 I CA -0.837 60.491 61.300 0.047 0.000 1.091 6 I CB 2.093 40.142 38.000 0.083 0.000 1.242 6 I HN 0.438 nan 8.210 nan 0.000 0.439 7 D N 6.759 127.137 120.400 -0.037 0.000 2.192 7 D HA 0.498 5.138 4.640 0.000 0.000 0.246 7 D C -0.474 175.714 176.300 -0.186 0.000 1.042 7 D CA -0.143 53.776 54.000 -0.135 0.000 0.847 7 D CB 2.027 42.714 40.800 -0.189 0.000 1.186 7 D HN 0.154 nan 8.370 nan 0.000 0.461 8 I N 3.203 123.647 120.570 -0.210 0.000 2.355 8 I HA 0.212 4.382 4.170 0.000 0.000 0.288 8 I C 0.197 176.172 176.117 -0.237 0.000 0.999 8 I CA -0.540 60.690 61.300 -0.118 0.000 1.163 8 I CB 0.663 38.689 38.000 0.043 0.000 1.316 8 I HN 0.275 nan 8.210 nan 0.000 0.454 9 H N 5.478 124.624 119.070 0.125 0.000 2.533 9 H HA 0.559 5.115 4.556 0.000 0.000 0.343 9 H C -0.382 175.004 175.328 0.097 0.000 1.160 9 H CA -0.763 55.354 56.048 0.115 0.000 1.218 9 H CB 2.685 32.539 29.762 0.153 0.000 1.566 9 H HN 0.458 nan 8.280 nan 0.000 0.522 10 R N 1.030 121.652 120.500 0.202 0.000 2.561 10 R HA 0.401 4.741 4.340 0.000 0.000 0.297 10 R C -1.265 175.104 176.300 0.115 0.000 0.969 10 R CA -0.404 55.777 56.100 0.135 0.000 0.879 10 R CB 1.825 32.182 30.300 0.095 0.000 1.178 10 R HN 0.734 nan 8.270 nan 0.000 0.445 11 T N 1.642 116.253 114.554 0.096 0.000 2.894 11 T HA 0.216 4.566 4.350 0.000 0.000 0.309 11 T C -1.786 172.951 174.700 0.062 0.000 1.208 11 T CA -0.688 61.453 62.100 0.069 0.000 1.016 11 T CB 1.638 70.538 68.868 0.054 0.000 1.192 11 T HN 0.719 nan 8.240 nan 0.000 0.491 12 D N 1.914 122.342 120.400 0.045 0.000 2.163 12 D HA 0.609 5.249 4.640 0.000 0.000 0.248 12 D C -0.762 175.560 176.300 0.036 0.000 1.035 12 D CA -0.509 53.515 54.000 0.040 0.000 0.872 12 D CB 0.772 41.585 40.800 0.022 0.000 1.183 12 D HN 0.432 nan 8.370 nan 0.000 0.445 13 L N 4.418 125.671 121.223 0.051 0.000 2.343 13 L HA 0.512 4.852 4.340 0.000 0.000 0.278 13 L C -2.353 174.521 176.870 0.007 0.000 0.996 13 L CA -2.049 52.828 54.840 0.061 0.000 0.831 13 L CB 1.770 43.906 42.059 0.127 0.000 1.232 13 L HN 0.298 nan 8.230 nan 0.000 0.413 14 P HA 0.165 nan 4.420 nan 0.000 0.282 14 P C -0.325 176.941 177.300 -0.058 0.000 1.249 14 P CA -0.452 62.611 63.100 -0.063 0.000 0.806 14 P CB 1.112 32.798 31.700 -0.024 0.000 0.984 15 V N 3.573 123.413 119.914 -0.123 0.000 2.599 15 V HA 0.010 4.130 4.120 0.000 0.000 0.300 15 V C 1.244 177.353 176.094 0.025 0.000 1.034 15 V CA 0.094 62.368 62.300 -0.044 0.000 1.115 15 V CB -0.382 31.403 31.823 -0.065 0.000 0.934 15 V HN 0.502 nan 8.190 nan 0.000 0.485 16 R N 3.997 124.528 120.500 0.053 0.000 2.343 16 R HA 0.483 4.823 4.340 0.000 0.000 0.326 16 R C 0.679 177.019 176.300 0.067 0.000 1.055 16 R CA 1.008 57.137 56.100 0.049 0.000 0.961 16 R CB -0.361 29.966 30.300 0.045 0.000 0.978 16 R HN 1.126 nan 8.270 nan 0.000 0.443 17 G N 2.506 111.338 108.800 0.053 0.000 2.416 17 G HA2 -0.160 3.800 3.960 0.000 0.000 0.203 17 G HA3 -0.160 3.800 3.960 0.000 0.000 0.203 17 G C -0.004 174.936 174.900 0.067 0.000 1.227 17 G CA -0.627 44.508 45.100 0.059 0.000 1.041 17 G HN 0.876 nan 8.290 nan 0.000 0.546 18 G N -1.128 107.716 108.800 0.073 0.000 2.563 18 G HA2 0.620 4.580 3.960 0.000 0.000 0.283 18 G HA3 0.620 4.580 3.960 0.000 0.000 0.283 18 G C 0.642 175.589 174.900 0.078 0.000 1.309 18 G CA 0.350 45.493 45.100 0.072 0.000 1.022 18 G HN 1.586 nan 8.290 nan 0.000 0.501 19 V N -0.156 119.782 119.914 0.040 0.000 2.752 19 V HA -0.067 4.053 4.120 0.000 0.000 0.306 19 V C -0.099 176.034 176.094 0.065 0.000 1.099 19 V CA 0.377 62.645 62.300 -0.054 0.000 1.240 19 V CB -0.152 31.598 31.823 -0.122 0.000 0.887 19 V HN 0.487 nan 8.190 nan 0.000 0.499 20 Y N 5.984 126.286 120.300 0.003 0.000 2.341 20 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 20 Y C 0.548 176.584 175.900 0.227 0.000 0.997 20 Y CA -0.505 57.685 58.100 0.150 0.000 1.149 20 Y CB 0.689 39.304 38.460 0.259 0.000 1.171 20 Y HN 0.580 nan 8.280 nan 0.000 0.494 21 R N 6.724 127.064 120.500 -0.266 0.000 2.494 21 R HA 0.589 4.929 4.340 0.000 0.000 0.305 21 R C -1.279 174.939 176.300 -0.137 0.000 0.959 21 R CA -0.757 55.286 56.100 -0.095 0.000 0.864 21 R CB 1.644 31.889 30.300 -0.092 0.000 1.159 21 R HN 0.669 nan 8.270 nan 0.000 0.446 22 L N 0.980 122.261 121.223 0.096 0.000 2.286 22 L HA 0.449 4.789 4.340 0.000 0.000 0.265 22 L C 0.572 177.482 176.870 0.067 0.000 1.012 22 L CA -0.959 53.943 54.840 0.103 0.000 0.818 22 L CB 2.085 44.320 42.059 0.292 0.000 1.337 22 L HN 0.733 nan 8.230 nan 0.000 0.438 23 S N -0.485 115.238 115.700 0.038 0.000 2.569 23 S HA 0.278 4.748 4.470 0.000 0.000 0.274 23 S C 0.933 175.556 174.600 0.039 0.000 1.353 23 S CA 0.212 58.420 58.200 0.015 0.000 1.023 23 S CB 0.911 64.098 63.200 -0.022 0.000 0.876 23 S HN 1.138 nan 8.310 nan 0.000 0.540 24 G N 0.729 109.540 108.800 0.018 0.000 2.136 24 G HA2 0.177 4.137 3.960 0.000 0.000 0.242 24 G HA3 0.177 4.137 3.960 0.000 0.000 0.242 24 G C 1.132 176.048 174.900 0.026 0.000 0.989 24 G CA 0.423 45.537 45.100 0.024 0.000 0.682 24 G HN 2.442 nan 8.290 nan 0.000 0.522 25 G N -1.075 107.737 108.800 0.020 0.000 2.225 25 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 25 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 25 G C 0.380 175.278 174.900 -0.003 0.000 1.024 25 G CA 1.036 46.141 45.100 0.008 0.000 0.784 25 G HN 1.041 nan 8.290 nan 0.000 0.507 26 R N 0.475 120.994 120.500 0.031 0.000 2.298 26 R HA 0.478 4.818 4.340 0.000 0.000 0.310 26 R C 0.078 176.321 176.300 -0.094 0.000 1.068 26 R CA 0.028 56.120 56.100 -0.013 0.000 0.957 26 R CB 0.747 31.167 30.300 0.201 0.000 1.003 26 R HN 0.469 nan 8.270 nan 0.000 0.454 27 E N 2.730 122.705 120.200 -0.374 0.000 2.248 27 E HA 0.268 4.618 4.350 0.000 0.000 0.267 27 E C -1.346 174.866 176.600 -0.648 0.000 0.877 27 E CA -0.742 55.463 56.400 -0.325 0.000 0.759 27 E CB 2.067 31.648 29.700 -0.200 0.000 1.182 27 E HN 0.401 nan 8.360 nan 0.000 0.418 28 Y N 0.954 121.199 120.300 -0.092 0.000 2.361 28 Y HA 0.282 4.833 4.550 0.000 0.000 0.337 28 Y C 0.883 176.525 175.900 -0.429 0.000 0.965 28 Y CA -0.639 57.354 58.100 -0.179 0.000 1.091 28 Y CB 1.432 39.889 38.460 -0.006 0.000 1.182 28 Y HN 0.621 nan 8.280 nan 0.000 0.450 29 H N 0.626 119.632 119.070 -0.107 0.000 2.855 29 H HA 0.275 4.831 4.556 0.000 0.000 0.259 29 H C 0.136 175.279 175.328 -0.308 0.000 0.972 29 H CA 0.766 56.722 56.048 -0.153 0.000 1.213 29 H CB 1.145 30.846 29.762 -0.101 0.000 1.451 29 H HN 0.580 nan 8.280 nan 0.000 0.484 30 S N -0.626 114.822 115.700 -0.420 0.000 2.627 30 S HA 0.460 4.930 4.470 0.000 0.000 0.268 30 S C -1.945 172.234 174.600 -0.702 0.000 1.130 30 S CA -0.974 56.886 58.200 -0.567 0.000 0.819 30 S CB 1.451 64.535 63.200 -0.193 0.000 1.100 30 S HN 0.118 nan 8.310 nan 0.000 0.465 31 Y N 0.222 120.487 120.300 -0.059 0.000 2.406 31 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 31 Y C -0.517 175.367 175.900 -0.026 0.000 0.975 31 Y CA -0.904 57.145 58.100 -0.085 0.000 1.056 31 Y CB 1.508 39.856 38.460 -0.188 0.000 1.210 31 Y HN 0.751 nan 8.280 nan 0.000 0.448 32 D N 2.922 123.414 120.400 0.153 0.000 2.359 32 D HA 0.352 4.992 4.640 0.000 0.000 0.250 32 D C -0.393 175.973 176.300 0.110 0.000 1.264 32 D CA 0.243 54.311 54.000 0.113 0.000 0.911 32 D CB 0.451 41.316 40.800 0.108 0.000 1.056 32 D HN 0.664 nan 8.370 nan 0.000 0.499 33 A N 3.257 126.138 122.820 0.102 0.000 2.316 33 A HA 0.586 4.906 4.320 0.000 0.000 0.284 33 A C 0.127 177.774 177.584 0.106 0.000 1.115 33 A CA -0.453 51.642 52.037 0.097 0.000 0.812 33 A CB 0.895 19.948 19.000 0.089 0.000 1.064 33 A HN 0.468 nan 8.150 nan 0.000 0.489 34 T N 2.268 116.890 114.554 0.113 0.000 2.815 34 T HA 0.538 4.888 4.350 0.000 0.000 0.289 34 T C -0.735 174.066 174.700 0.167 0.000 1.000 34 T CA 0.110 62.290 62.100 0.133 0.000 0.958 34 T CB 0.239 69.171 68.868 0.107 0.000 0.944 34 T HN 0.395 nan 8.240 nan 0.000 0.442 35 I N 3.273 123.984 120.570 0.235 0.000 2.474 35 I HA 0.567 4.737 4.170 0.000 0.000 0.294 35 I C -0.372 176.002 176.117 0.429 0.000 1.005 35 I CA -0.783 60.706 61.300 0.314 0.000 1.113 35 I CB 1.987 40.165 38.000 0.297 0.000 1.289 35 I HN 0.292 nan 8.210 nan 0.000 0.436 36 V N 4.195 124.335 119.914 0.378 0.000 2.604 36 V HA 0.656 4.776 4.120 0.000 0.000 0.305 36 V C -0.280 175.913 176.094 0.165 0.000 1.043 36 V CA -0.651 61.803 62.300 0.257 0.000 0.888 36 V CB 2.072 33.976 31.823 0.135 0.000 0.995 36 V HN 0.836 nan 8.190 nan 0.000 0.429 37 S N 4.736 120.383 115.700 -0.089 0.000 2.501 37 S HA 0.843 5.313 4.470 0.000 0.000 0.301 37 S C -0.848 173.562 174.600 -0.316 0.000 1.096 37 S CA -0.689 57.155 58.200 -0.594 0.000 1.063 37 S CB 1.641 64.157 63.200 -1.139 0.000 1.042 37 S HN 0.508 nan 8.310 nan 0.000 0.494 38 I N 1.590 121.967 120.570 -0.320 0.000 2.465 38 I HA 0.457 4.627 4.170 0.000 0.000 0.291 38 I C -0.358 175.651 176.117 -0.180 0.000 1.014 38 I CA -0.516 60.680 61.300 -0.173 0.000 1.093 38 I CB 2.133 40.075 38.000 -0.097 0.000 1.267 38 I HN 0.667 nan 8.210 nan 0.000 0.431 39 E N 3.219 123.346 120.200 -0.122 0.000 2.212 39 E HA 0.450 4.800 4.350 0.000 0.000 0.268 39 E C -0.590 175.973 176.600 -0.061 0.000 0.902 39 E CA -0.568 55.775 56.400 -0.095 0.000 0.779 39 E CB 2.040 31.693 29.700 -0.079 0.000 1.172 39 E HN 0.647 nan 8.360 nan 0.000 0.409 40 T N -1.090 113.433 114.554 -0.051 0.000 2.927 40 T HA 0.132 4.482 4.350 0.000 0.000 0.281 40 T C 0.781 175.463 174.700 -0.030 0.000 0.998 40 T CA -0.791 61.285 62.100 -0.041 0.000 1.019 40 T CB 1.036 69.880 68.868 -0.040 0.000 1.061 40 T HN 0.504 nan 8.240 nan 0.000 0.518 41 D N 0.097 120.480 120.400 -0.028 0.000 2.403 41 D HA -0.108 4.532 4.640 0.000 0.000 0.227 41 D C 1.432 177.722 176.300 -0.018 0.000 0.995 41 D CA 1.065 55.053 54.000 -0.021 0.000 0.928 41 D CB -0.711 40.077 40.800 -0.021 0.000 0.887 41 D HN 0.734 nan 8.370 nan 0.000 0.529 42 T N -4.867 109.676 114.554 -0.019 0.000 3.134 42 T HA 0.445 4.795 4.350 0.000 0.000 0.260 42 T C 1.504 176.199 174.700 -0.010 0.000 1.027 42 T CA 0.018 62.110 62.100 -0.014 0.000 0.913 42 T CB -0.151 68.707 68.868 -0.016 0.000 1.046 42 T HN 0.280 nan 8.240 nan 0.000 0.553 43 G N 1.659 110.452 108.800 -0.011 0.000 2.225 43 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 43 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 43 G C -0.094 174.804 174.900 -0.003 0.000 1.024 43 G CA 0.225 45.321 45.100 -0.006 0.000 0.784 43 G HN 0.654 nan 8.290 nan 0.000 0.507 44 L N 0.383 121.598 121.223 -0.013 0.000 2.350 44 L HA 0.553 4.893 4.340 0.000 0.000 0.275 44 L C 0.542 177.392 176.870 -0.033 0.000 1.099 44 L CA -0.269 54.565 54.840 -0.010 0.000 0.808 44 L CB 1.494 43.546 42.059 -0.012 0.000 1.149 44 L HN 0.137 nan 8.230 nan 0.000 0.442 45 T N 1.569 116.106 114.554 -0.027 0.000 2.824 45 T HA 0.589 4.939 4.350 0.000 0.000 0.282 45 T C 0.026 174.653 174.700 -0.122 0.000 0.993 45 T CA -0.586 61.446 62.100 -0.115 0.000 0.967 45 T CB 1.760 70.565 68.868 -0.104 0.000 0.960 45 T HN 0.738 nan 8.240 nan 0.000 0.441 46 G N 1.462 110.118 108.800 -0.239 0.000 2.495 46 G HA2 0.646 4.606 3.960 0.000 0.000 0.318 46 G HA3 0.646 4.606 3.960 0.000 0.000 0.318 46 G C -1.794 172.917 174.900 -0.314 0.000 1.257 46 G CA -0.785 44.231 45.100 -0.141 0.000 0.962 46 G HN 0.635 nan 8.290 nan 0.000 0.483 47 W N 0.142 121.484 121.300 0.071 0.000 2.761 47 W HA 0.691 5.351 4.660 0.000 0.000 0.340 47 W C 0.277 176.845 176.519 0.082 0.000 1.072 47 W CA -0.578 56.814 57.345 0.078 0.000 1.215 47 W CB 3.042 32.539 29.460 0.061 0.000 1.420 47 W HN 0.832 nan 8.180 nan 0.000 0.519 48 G N 1.334 110.342 108.800 0.348 0.000 2.746 48 G HA2 0.513 4.473 3.960 0.000 0.000 0.297 48 G HA3 0.513 4.473 3.960 0.000 0.000 0.297 48 G C -2.180 172.855 174.900 0.225 0.000 1.426 48 G CA -0.682 44.559 45.100 0.235 0.000 0.989 48 G HN 0.377 nan 8.290 nan 0.000 0.520 49 E N 0.206 120.509 120.200 0.172 0.000 2.238 49 E HA 0.655 5.005 4.350 0.000 0.000 0.267 49 E C -1.236 175.435 176.600 0.118 0.000 0.887 49 E CA -0.752 55.737 56.400 0.147 0.000 0.769 49 E CB 2.049 31.822 29.700 0.121 0.000 1.187 49 E HN 0.347 nan 8.360 nan 0.000 0.416 50 S N 2.472 118.238 115.700 0.111 0.000 2.779 50 S HA 0.303 4.773 4.470 0.000 0.000 0.293 50 S C -1.337 173.314 174.600 0.085 0.000 1.150 50 S CA -0.486 57.771 58.200 0.096 0.000 1.057 50 S CB 1.282 64.543 63.200 0.100 0.000 1.021 50 S HN 0.460 nan 8.310 nan 0.000 0.485 51 T N 5.397 119.990 114.554 0.065 0.000 3.009 51 T HA 0.571 4.921 4.350 0.000 0.000 0.346 51 T C -3.012 171.714 174.700 0.044 0.000 1.092 51 T CA -1.872 60.259 62.100 0.053 0.000 1.080 51 T CB 0.745 69.637 68.868 0.041 0.000 1.037 51 T HN 0.328 nan 8.240 nan 0.000 0.487 52 P HA 0.091 nan 4.420 nan 0.000 0.265 52 P C -0.651 176.724 177.300 0.125 0.000 1.187 52 P CA -0.192 62.997 63.100 0.149 0.000 0.766 52 P CB 0.107 31.918 31.700 0.184 0.000 0.820 53 F N 3.962 123.880 119.950 -0.053 0.000 2.651 53 F HA 0.280 4.807 4.527 0.000 0.000 0.347 53 F C 1.545 177.429 175.800 0.140 0.000 1.284 53 F CA 0.867 58.750 58.000 -0.195 0.000 1.175 53 F CB -0.952 37.710 39.000 -0.563 0.000 1.542 53 F HN 0.582 nan 8.300 nan 0.000 0.661 54 G N 3.067 112.016 108.800 0.249 0.000 2.629 54 G HA2 -0.402 3.558 3.960 0.000 0.000 0.335 54 G HA3 -0.402 3.558 3.960 0.000 0.000 0.335 54 G C 0.890 176.006 174.900 0.360 0.000 1.347 54 G CA 0.745 46.063 45.100 0.363 0.000 0.979 54 G HN 1.154 nan 8.290 nan 0.000 0.534 55 S N -2.782 113.121 115.700 0.339 0.000 2.787 55 S HA 0.358 4.828 4.470 0.000 0.000 0.255 55 S C 1.184 175.914 174.600 0.217 0.000 1.051 55 S CA 1.091 59.439 58.200 0.247 0.000 1.124 55 S CB 0.527 63.819 63.200 0.155 0.000 1.104 55 S HN 1.818 nan 8.310 nan 0.000 0.623 56 T N -2.178 112.559 114.554 0.306 0.000 3.111 56 T HA 0.305 4.655 4.350 0.000 0.000 0.284 56 T C 0.710 175.605 174.700 0.324 0.000 0.983 56 T CA -0.232 62.029 62.100 0.268 0.000 0.900 56 T CB -0.359 68.678 68.868 0.282 0.000 1.132 56 T HN 0.337 nan 8.240 nan 0.000 0.531 57 Y N 2.772 123.206 120.300 0.224 0.000 2.422 57 Y HA 0.551 5.101 4.550 0.000 0.000 0.291 57 Y C 0.335 176.287 175.900 0.087 0.000 1.144 57 Y CA -0.369 57.826 58.100 0.159 0.000 1.208 57 Y CB 0.445 39.005 38.460 0.168 0.000 1.195 57 Y HN 0.383 nan 8.280 nan 0.000 0.535 58 I N -2.212 118.317 120.570 -0.069 0.000 3.343 58 I HA 0.726 4.896 4.170 0.000 0.000 0.315 58 I C -0.331 175.803 176.117 0.028 0.000 1.153 58 I CA -1.613 59.603 61.300 -0.140 0.000 0.952 58 I CB 1.550 39.432 38.000 -0.197 0.000 1.287 58 I HN -0.126 nan 8.210 nan 0.000 0.472 59 A N 1.751 124.578 122.820 0.011 0.000 2.981 59 A HA 0.735 5.055 4.320 0.000 0.000 0.280 59 A C 0.166 177.796 177.584 0.076 0.000 1.743 59 A CA 0.411 52.471 52.037 0.038 0.000 1.430 59 A CB -1.657 17.345 19.000 0.004 0.000 1.085 59 A HN 1.163 nan 8.150 nan 0.000 0.597 60 A N 2.038 124.951 122.820 0.156 0.000 2.577 60 A HA 0.737 5.057 4.320 0.000 0.000 0.297 60 A C -0.795 176.978 177.584 0.315 0.000 1.060 60 A CA -0.427 51.734 52.037 0.208 0.000 0.697 60 A CB 0.759 19.858 19.000 0.166 0.000 1.281 60 A HN 1.455 nan 8.150 nan 0.000 0.402 61 H N -1.336 117.808 119.070 0.122 0.000 3.016 61 H HA 0.782 5.338 4.556 0.000 0.000 0.362 61 H C 0.699 176.098 175.328 0.119 0.000 1.233 61 H CA -0.385 55.739 56.048 0.128 0.000 1.124 61 H CB 1.634 31.465 29.762 0.116 0.000 1.850 61 H HN 0.886 nan 8.280 nan 0.000 0.549 62 A N 1.779 124.642 122.820 0.072 0.000 1.865 62 A HA -0.093 4.227 4.320 0.000 0.000 0.217 62 A C 2.374 179.897 177.584 -0.101 0.000 1.191 62 A CA 1.996 54.040 52.037 0.011 0.000 0.623 62 A CB -1.644 17.405 19.000 0.082 0.000 0.826 62 A HN 0.973 nan 8.150 nan 0.000 0.444 63 G N -0.843 107.882 108.800 -0.124 0.000 2.475 63 G HA2 -0.023 3.937 3.960 0.000 0.000 0.220 63 G HA3 -0.023 3.937 3.960 0.000 0.000 0.220 63 G C 1.455 176.158 174.900 -0.328 0.000 1.125 63 G CA 1.370 46.389 45.100 -0.135 0.000 0.755 63 G HN 0.759 nan 8.290 nan 0.000 0.565 64 G N 0.248 108.500 108.800 -0.912 0.000 2.402 64 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 64 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 64 G C 1.850 176.666 174.900 -0.140 0.000 1.162 64 G CA 1.671 46.455 45.100 -0.528 0.000 0.777 64 G HN 0.376 nan 8.290 nan 0.000 0.539 65 T N 0.872 115.359 114.554 -0.111 0.000 2.684 65 T HA -0.125 4.225 4.350 0.000 0.000 0.267 65 T C 2.456 177.155 174.700 -0.001 0.000 1.036 65 T CA 1.303 63.401 62.100 -0.004 0.000 1.148 65 T CB -0.168 68.714 68.868 0.023 0.000 0.863 65 T HN 0.251 nan 8.240 nan 0.000 0.436 66 R N 0.912 121.406 120.500 -0.011 0.000 2.092 66 R HA 0.114 4.454 4.340 0.000 0.000 0.231 66 R C 2.833 179.145 176.300 0.020 0.000 1.119 66 R CA 1.156 57.270 56.100 0.023 0.000 0.970 66 R CB -0.431 29.888 30.300 0.031 0.000 0.864 66 R HN 0.378 nan 8.270 nan 0.000 0.440 67 A N 0.983 123.799 122.820 -0.006 0.000 2.015 67 A HA -0.029 4.291 4.320 0.000 0.000 0.219 67 A C 2.257 179.815 177.584 -0.043 0.000 1.163 67 A CA 1.491 53.526 52.037 -0.004 0.000 0.646 67 A CB -0.361 18.641 19.000 0.002 0.000 0.806 67 A HN 0.384 nan 8.150 nan 0.000 0.448 68 A N -0.288 122.493 122.820 -0.065 0.000 1.898 68 A HA 0.102 4.422 4.320 0.000 0.000 0.214 68 A C 2.057 179.571 177.584 -0.116 0.000 1.183 68 A CA 1.124 53.077 52.037 -0.141 0.000 0.622 68 A CB -0.511 18.417 19.000 -0.121 0.000 0.824 68 A HN 0.431 nan 8.150 nan 0.000 0.444 69 L N -0.092 121.092 121.223 -0.065 0.000 2.127 69 L HA -0.186 4.154 4.340 0.000 0.000 0.211 69 L C 2.399 179.170 176.870 -0.164 0.000 1.089 69 L CA 1.035 55.821 54.840 -0.091 0.000 0.757 69 L CB -0.486 41.571 42.059 -0.005 0.000 0.899 69 L HN 0.393 nan 8.230 nan 0.000 0.434 70 E N 0.066 120.250 120.200 -0.028 0.000 2.219 70 E HA -0.214 4.136 4.350 0.000 0.000 0.198 70 E C 2.188 178.716 176.600 -0.120 0.000 0.998 70 E CA 1.187 57.609 56.400 0.037 0.000 0.818 70 E CB -0.035 29.725 29.700 0.099 0.000 0.741 70 E HN 0.565 nan 8.360 nan 0.000 0.477 71 L N -0.299 120.832 121.223 -0.154 0.000 2.221 71 L HA 0.032 4.372 4.340 0.000 0.000 0.202 71 L C 2.502 179.242 176.870 -0.217 0.000 1.074 71 L CA 0.350 55.091 54.840 -0.165 0.000 0.795 71 L CB -0.279 41.690 42.059 -0.150 0.000 0.960 71 L HN 0.091 nan 8.230 nan 0.000 0.458 72 L N -0.102 120.982 121.223 -0.233 0.000 2.095 72 L HA -0.069 4.271 4.340 0.000 0.000 0.204 72 L C 2.883 179.585 176.870 -0.280 0.000 1.080 72 L CA 1.012 55.721 54.840 -0.218 0.000 0.759 72 L CB -0.650 41.307 42.059 -0.171 0.000 0.914 72 L HN 0.194 nan 8.230 nan 0.000 0.439 73 A N 0.915 123.468 122.820 -0.444 0.000 1.858 73 A HA -0.120 4.200 4.320 0.000 0.000 0.216 73 A C -0.082 177.190 177.584 -0.521 0.000 1.190 73 A CA 1.583 53.277 52.037 -0.570 0.000 0.617 73 A CB -1.839 16.576 19.000 -0.975 0.000 0.827 73 A HN 0.265 nan 8.150 nan 0.000 0.443 74 P HA -0.109 nan 4.420 nan 0.000 0.218 74 P C 1.486 178.688 177.300 -0.163 0.000 1.148 74 P CA 1.817 64.758 63.100 -0.266 0.000 0.822 74 P CB -0.102 31.493 31.700 -0.175 0.000 0.784 75 A N -0.378 122.336 122.820 -0.177 0.000 2.066 75 A HA -0.070 4.250 4.320 0.000 0.000 0.218 75 A C 1.928 179.452 177.584 -0.099 0.000 1.157 75 A CA 1.075 53.039 52.037 -0.120 0.000 0.670 75 A CB -1.285 17.642 19.000 -0.122 0.000 0.804 75 A HN 0.374 nan 8.150 nan 0.000 0.453 76 I N -3.692 116.813 120.570 -0.108 0.000 3.968 76 I HA 0.322 4.492 4.170 0.000 0.000 0.328 76 I C 0.055 176.133 176.117 -0.065 0.000 1.290 76 I CA -0.389 60.864 61.300 -0.078 0.000 1.163 76 I CB -0.054 37.905 38.000 -0.069 0.000 1.024 76 I HN -0.057 nan 8.210 nan 0.000 0.413 77 L N 3.547 124.730 121.223 -0.067 0.000 2.559 77 L HA 0.196 4.536 4.340 0.000 0.000 0.274 77 L C 1.380 178.227 176.870 -0.038 0.000 1.205 77 L CA 1.380 56.194 54.840 -0.044 0.000 0.907 77 L CB 0.349 42.392 42.059 -0.026 0.000 1.153 77 L HN 0.634 nan 8.230 nan 0.000 0.490 78 G N 2.727 111.505 108.800 -0.036 0.000 2.176 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.232 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.232 78 G C 0.204 175.079 174.900 -0.042 0.000 0.986 78 G CA -0.342 44.738 45.100 -0.035 0.000 0.643 78 G HN 0.450 nan 8.290 nan 0.000 0.522 79 M N 1.059 120.630 119.600 -0.048 0.000 2.255 79 M HA 0.335 4.815 4.480 0.000 0.000 0.336 79 M C 0.098 176.356 176.300 -0.070 0.000 1.135 79 M CA -0.522 54.744 55.300 -0.057 0.000 1.145 79 M CB 0.746 33.313 32.600 -0.055 0.000 1.473 79 M HN 0.157 nan 8.290 nan 0.000 0.462 80 D N 4.307 124.656 120.400 -0.085 0.000 2.358 80 D HA 0.098 4.738 4.640 0.000 0.000 0.258 80 D C -1.612 174.594 176.300 -0.157 0.000 1.223 80 D CA -1.850 52.084 54.000 -0.111 0.000 0.886 80 D CB 0.860 41.592 40.800 -0.113 0.000 1.120 80 D HN 0.245 nan 8.370 nan 0.000 0.482 81 P HA -0.103 nan 4.420 nan 0.000 0.231 81 P C 0.691 177.766 177.300 -0.376 0.000 1.158 81 P CA 0.647 63.642 63.100 -0.175 0.000 0.763 81 P CB 0.273 31.908 31.700 -0.108 0.000 0.805 82 R N -0.664 119.578 120.500 -0.429 0.000 2.276 82 R HA 0.116 4.456 4.340 0.000 0.000 0.196 82 R C 1.113 176.888 176.300 -0.875 0.000 0.961 82 R CA 0.258 55.952 56.100 -0.677 0.000 1.024 82 R CB -0.022 30.066 30.300 -0.353 0.000 0.940 82 R HN 0.315 nan 8.270 nan 0.000 0.480 83 Q N 0.751 120.213 119.800 -0.564 0.000 2.810 83 Q HA 0.091 4.431 4.340 0.000 0.000 0.236 83 Q C 0.142 175.973 176.000 -0.282 0.000 1.278 83 Q CA -0.297 55.294 55.803 -0.354 0.000 1.065 83 Q CB 0.588 29.220 28.738 -0.177 0.000 1.364 83 Q HN 0.369 nan 8.270 nan 0.000 0.570 84 H N 0.453 119.436 119.070 -0.145 0.000 2.387 84 H HA -0.126 4.430 4.556 0.000 0.000 0.299 84 H C 0.721 176.114 175.328 0.110 0.000 1.090 84 H CA 1.228 57.240 56.048 -0.060 0.000 1.332 84 H CB 0.405 30.086 29.762 -0.136 0.000 1.386 84 H HN 0.491 nan 8.280 nan 0.000 0.516 85 D N 0.365 120.872 120.400 0.178 0.000 2.183 85 D HA -0.069 4.571 4.640 0.000 0.000 0.203 85 D C 2.296 178.708 176.300 0.187 0.000 0.969 85 D CA 0.484 54.598 54.000 0.190 0.000 0.842 85 D CB 0.111 40.982 40.800 0.118 0.000 0.957 85 D HN 0.209 nan 8.370 nan 0.000 0.484 86 R N 0.220 120.779 120.500 0.098 0.000 2.119 86 R HA 0.115 4.455 4.340 0.000 0.000 0.222 86 R C 2.443 178.785 176.300 0.070 0.000 1.088 86 R CA 0.203 56.342 56.100 0.065 0.000 0.984 86 R CB -0.506 29.800 30.300 0.010 0.000 0.884 86 R HN 0.310 nan 8.270 nan 0.000 0.447 87 I N -0.065 120.552 120.570 0.079 0.000 2.315 87 I HA -0.254 3.916 4.170 0.000 0.000 0.248 87 I C 2.476 178.671 176.117 0.130 0.000 1.117 87 I CA 1.038 62.385 61.300 0.078 0.000 1.404 87 I CB -0.329 37.719 38.000 0.080 0.000 1.071 87 I HN 0.268 nan 8.210 nan 0.000 0.419 88 W N 2.629 123.960 121.300 0.051 0.000 2.354 88 W HA -0.231 4.429 4.660 0.000 0.000 0.315 88 W C 1.968 178.509 176.519 0.038 0.000 1.206 88 W CA 1.766 59.148 57.345 0.062 0.000 1.290 88 W CB -0.257 29.258 29.460 0.090 0.000 1.152 88 W HN 0.207 nan 8.180 nan 0.000 0.489 89 D N 0.182 120.667 120.400 0.143 0.000 2.149 89 D HA -0.216 4.424 4.640 0.000 0.000 0.198 89 D C 2.014 178.282 176.300 -0.054 0.000 0.990 89 D CA 1.680 55.700 54.000 0.033 0.000 0.839 89 D CB -0.447 40.403 40.800 0.082 0.000 0.948 89 D HN 0.113 nan 8.370 nan 0.000 0.460 90 R N 0.569 121.042 120.500 -0.044 0.000 2.081 90 R HA -0.002 4.338 4.340 0.000 0.000 0.235 90 R C 2.266 178.493 176.300 -0.122 0.000 1.131 90 R CA 1.085 57.144 56.100 -0.067 0.000 0.960 90 R CB -0.498 29.772 30.300 -0.050 0.000 0.856 90 R HN 0.131 nan 8.270 nan 0.000 0.436 91 M N -0.067 119.427 119.600 -0.178 0.000 2.080 91 M HA -0.176 4.304 4.480 0.000 0.000 0.260 91 M C 2.305 178.440 176.300 -0.275 0.000 1.068 91 M CA 2.059 57.209 55.300 -0.250 0.000 1.109 91 M CB -0.317 32.084 32.600 -0.332 0.000 1.342 91 M HN 0.121 nan 8.290 nan 0.000 0.405 92 R N 0.769 121.061 120.500 -0.347 0.000 2.091 92 R HA -0.187 4.153 4.340 0.000 0.000 0.238 92 R C 1.513 177.735 176.300 -0.130 0.000 1.136 92 R CA 1.804 57.755 56.100 -0.247 0.000 0.959 92 R CB -0.726 29.444 30.300 -0.217 0.000 0.856 92 R HN 0.569 nan 8.270 nan 0.000 0.437 93 D N -1.143 119.194 120.400 -0.104 0.000 2.363 93 D HA -0.051 4.589 4.640 0.000 0.000 0.220 93 D C 1.093 177.351 176.300 -0.071 0.000 0.994 93 D CA 0.697 54.657 54.000 -0.067 0.000 0.890 93 D CB -0.100 40.673 40.800 -0.045 0.000 0.906 93 D HN 0.008 nan 8.370 nan 0.000 0.530 94 T N -0.356 114.141 114.554 -0.095 0.000 2.939 94 T HA 0.165 4.515 4.350 0.000 0.000 0.254 94 T C 0.224 174.865 174.700 -0.099 0.000 1.041 94 T CA 0.278 62.320 62.100 -0.097 0.000 1.142 94 T CB 0.150 68.947 68.868 -0.119 0.000 0.874 94 T HN 0.078 nan 8.240 nan 0.000 0.452 95 L N 1.000 122.159 121.223 -0.108 0.000 2.614 95 L HA 0.425 4.765 4.340 0.000 0.000 0.264 95 L C -1.267 175.576 176.870 -0.045 0.000 0.940 95 L CA -0.687 54.096 54.840 -0.095 0.000 0.903 95 L CB 1.516 43.474 42.059 -0.168 0.000 1.306 95 L HN -0.216 nan 8.230 nan 0.000 0.410 96 K N 3.216 123.624 120.400 0.014 0.000 2.382 96 K HA 0.559 4.879 4.320 0.000 0.000 0.275 96 K C 0.857 177.546 176.600 0.148 0.000 1.009 96 K CA 1.029 57.344 56.287 0.048 0.000 0.970 96 K CB 0.441 32.969 32.500 0.047 0.000 0.934 96 K HN 0.987 nan 8.250 nan 0.000 0.479 97 G N 2.040 110.887 108.800 0.079 0.000 2.566 97 G HA2 -0.367 3.593 3.960 0.000 0.000 0.280 97 G HA3 -0.367 3.593 3.960 0.000 0.000 0.280 97 G C -0.643 174.341 174.900 0.140 0.000 1.225 97 G CA 0.370 45.509 45.100 0.065 0.000 0.966 97 G HN 0.997 nan 8.290 nan 0.000 0.560 98 H N -0.823 118.253 119.070 0.010 0.000 2.592 98 H HA -0.139 4.417 4.556 0.000 0.000 0.323 98 H C 1.647 176.981 175.328 0.010 0.000 1.117 98 H CA 1.212 57.267 56.048 0.011 0.000 1.120 98 H CB -1.015 28.741 29.762 -0.010 0.000 1.561 98 H HN 0.644 nan 8.280 nan 0.000 0.409 99 R N 0.642 121.208 120.500 0.109 0.000 2.189 99 R HA -0.093 4.247 4.340 0.000 0.000 0.218 99 R C 1.840 178.225 176.300 0.141 0.000 1.074 99 R CA 1.177 57.358 56.100 0.135 0.000 0.991 99 R CB 0.102 30.512 30.300 0.183 0.000 0.883 99 R HN 0.664 nan 8.270 nan 0.000 0.457 100 D N 0.725 121.199 120.400 0.124 0.000 2.117 100 D HA -0.176 4.464 4.640 0.000 0.000 0.197 100 D C 1.663 178.027 176.300 0.107 0.000 0.987 100 D CA 1.415 55.485 54.000 0.117 0.000 0.829 100 D CB -0.262 40.605 40.800 0.112 0.000 0.961 100 D HN 0.172 nan 8.370 nan 0.000 0.460 101 A N 1.416 124.295 122.820 0.099 0.000 1.877 101 A HA -0.169 4.151 4.320 0.000 0.000 0.216 101 A C 2.417 180.036 177.584 0.058 0.000 1.186 101 A CA 1.515 53.591 52.037 0.066 0.000 0.620 101 A CB -0.634 18.390 19.000 0.040 0.000 0.822 101 A HN 0.166 nan 8.150 nan 0.000 0.443 102 R N -0.421 120.113 120.500 0.058 0.000 2.120 102 R HA -0.061 4.279 4.340 0.000 0.000 0.234 102 R C 2.414 178.811 176.300 0.162 0.000 1.123 102 R CA 1.016 57.152 56.100 0.060 0.000 0.975 102 R CB -0.486 29.796 30.300 -0.029 0.000 0.866 102 R HN 0.527 nan 8.270 nan 0.000 0.446 103 A N 1.583 124.504 122.820 0.168 0.000 1.883 103 A HA -0.164 4.156 4.320 0.000 0.000 0.217 103 A C 2.422 180.097 177.584 0.152 0.000 1.186 103 A CA 1.814 53.955 52.037 0.173 0.000 0.624 103 A CB -0.718 18.366 19.000 0.141 0.000 0.822 103 A HN 0.392 nan 8.150 nan 0.000 0.444 104 A N -0.254 122.643 122.820 0.128 0.000 1.877 104 A HA -0.049 4.271 4.320 0.000 0.000 0.216 104 A C 2.212 179.871 177.584 0.125 0.000 1.186 104 A CA 1.571 53.685 52.037 0.128 0.000 0.620 104 A CB -0.690 18.381 19.000 0.117 0.000 0.822 104 A HN 0.482 nan 8.150 nan 0.000 0.443 105 L N -0.763 120.522 121.223 0.103 0.000 1.994 105 L HA -0.225 4.115 4.340 0.000 0.000 0.208 105 L C 2.464 179.424 176.870 0.150 0.000 1.071 105 L CA 2.024 56.918 54.840 0.090 0.000 0.745 105 L CB -0.848 41.238 42.059 0.045 0.000 0.892 105 L HN 0.489 nan 8.230 nan 0.000 0.431 106 D N 0.367 120.893 120.400 0.211 0.000 2.133 106 D HA -0.223 4.417 4.640 0.000 0.000 0.195 106 D C 2.133 178.644 176.300 0.351 0.000 0.997 106 D CA 1.428 55.619 54.000 0.319 0.000 0.840 106 D CB 0.002 41.038 40.800 0.392 0.000 0.947 106 D HN 0.262 nan 8.370 nan 0.000 0.452 107 I N 0.283 120.999 120.570 0.243 0.000 2.252 107 I HA -0.217 3.953 4.170 0.000 0.000 0.245 107 I C 2.477 178.727 176.117 0.222 0.000 1.102 107 I CA 1.025 62.451 61.300 0.209 0.000 1.385 107 I CB -0.317 37.767 38.000 0.140 0.000 1.064 107 I HN 0.077 nan 8.210 nan 0.000 0.414 108 A N -0.188 122.737 122.820 0.176 0.000 1.930 108 A HA -0.211 4.109 4.320 0.000 0.000 0.217 108 A C 2.425 180.069 177.584 0.101 0.000 1.175 108 A CA 1.655 53.763 52.037 0.118 0.000 0.627 108 A CB -1.163 17.869 19.000 0.053 0.000 0.815 108 A HN 0.544 nan 8.150 nan 0.000 0.443 109 C N -2.869 116.509 119.300 0.129 0.000 2.425 109 C HA -0.139 4.321 4.460 0.000 0.000 0.277 109 C C 2.342 177.407 174.990 0.125 0.000 1.280 109 C CA 0.525 59.603 59.018 0.100 0.000 1.744 109 C CB -1.730 26.076 27.740 0.110 0.000 1.989 109 C HN 0.837 nan 8.230 nan 0.000 0.491 110 W N 0.967 122.321 121.300 0.091 0.000 2.436 110 W HA -0.058 4.602 4.660 0.000 0.000 0.284 110 W C 2.259 178.781 176.519 0.005 0.000 1.225 110 W CA 1.509 58.850 57.345 -0.005 0.000 1.271 110 W CB -0.462 28.895 29.460 -0.172 0.000 1.114 110 W HN 0.326 nan 8.180 nan 0.000 0.559 111 D N 0.264 120.793 120.400 0.216 0.000 2.097 111 D HA -0.169 4.471 4.640 0.000 0.000 0.197 111 D C 1.933 178.284 176.300 0.085 0.000 0.984 111 D CA 1.502 55.578 54.000 0.127 0.000 0.826 111 D CB -0.348 40.533 40.800 0.134 0.000 0.973 111 D HN 0.089 nan 8.370 nan 0.000 0.460 112 I N 0.769 121.376 120.570 0.061 0.000 2.099 112 I HA -0.314 3.856 4.170 0.000 0.000 0.239 112 I C 2.573 178.697 176.117 0.012 0.000 1.066 112 I CA 1.425 62.737 61.300 0.020 0.000 1.324 112 I CB -0.412 37.581 38.000 -0.012 0.000 1.037 112 I HN 0.016 nan 8.210 nan 0.000 0.401 113 A N 0.589 123.414 122.820 0.009 0.000 1.917 113 A HA -0.250 4.070 4.320 0.000 0.000 0.219 113 A C 2.510 180.111 177.584 0.027 0.000 1.182 113 A CA 2.189 54.216 52.037 -0.017 0.000 0.633 113 A CB -1.006 17.963 19.000 -0.052 0.000 0.819 113 A HN 0.487 nan 8.150 nan 0.000 0.448 114 A N -0.959 121.905 122.820 0.073 0.000 1.902 114 A HA -0.210 4.110 4.320 0.000 0.000 0.217 114 A C 2.134 179.740 177.584 0.036 0.000 1.181 114 A CA 1.685 53.763 52.037 0.067 0.000 0.623 114 A CB -0.534 18.502 19.000 0.060 0.000 0.818 114 A HN 0.673 nan 8.150 nan 0.000 0.443 115 Q N -0.777 119.042 119.800 0.031 0.000 2.079 115 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 115 Q C 2.433 178.442 176.000 0.016 0.000 0.974 115 Q CA 1.260 57.078 55.803 0.026 0.000 0.840 115 Q CB -0.365 28.392 28.738 0.032 0.000 0.898 115 Q HN 0.675 nan 8.270 nan 0.000 0.430 116 A N 0.999 123.822 122.820 0.006 0.000 1.972 116 A HA -0.088 4.232 4.320 0.000 0.000 0.219 116 A C 2.159 179.742 177.584 -0.002 0.000 1.169 116 A CA 1.569 53.603 52.037 -0.005 0.000 0.635 116 A CB -0.539 18.447 19.000 -0.022 0.000 0.810 116 A HN 0.378 nan 8.150 nan 0.000 0.446 117 A N -1.579 121.245 122.820 0.006 0.000 2.208 117 A HA 0.408 4.728 4.320 0.000 0.000 0.209 117 A C 1.727 179.320 177.584 0.016 0.000 1.161 117 A CA 1.124 53.167 52.037 0.010 0.000 0.782 117 A CB -0.999 18.013 19.000 0.021 0.000 0.816 117 A HN 1.903 nan 8.150 nan 0.000 0.477 118 G N -0.868 107.942 108.800 0.018 0.000 2.295 118 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 118 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 118 G C -0.204 174.711 174.900 0.025 0.000 1.055 118 G CA 0.710 45.822 45.100 0.020 0.000 0.922 118 G HN 0.536 nan 8.290 nan 0.000 0.503 119 L N -0.178 121.063 121.223 0.029 0.000 2.393 119 L HA 0.593 4.933 4.340 0.000 0.000 0.260 119 L C -2.085 174.803 176.870 0.030 0.000 1.002 119 L CA -2.727 52.134 54.840 0.035 0.000 0.818 119 L CB 2.805 44.889 42.059 0.041 0.000 1.369 119 L HN -0.103 nan 8.230 nan 0.000 0.412 120 P HA 0.016 nan 4.420 nan 0.000 0.272 120 P C 0.571 177.859 177.300 -0.020 0.000 1.223 120 P CA -0.384 62.734 63.100 0.031 0.000 0.784 120 P CB 1.050 32.846 31.700 0.159 0.000 0.923 121 L N 3.703 124.773 121.223 -0.255 0.000 2.081 121 L HA -0.216 4.124 4.340 0.000 0.000 0.212 121 L C 2.490 179.367 176.870 0.012 0.000 1.080 121 L CA 2.163 56.898 54.840 -0.174 0.000 0.754 121 L CB -1.351 40.476 42.059 -0.388 0.000 0.893 121 L HN 0.588 nan 8.230 nan 0.000 0.433 122 C N -2.192 117.238 119.300 0.216 0.000 2.411 122 C HA -0.104 4.356 4.460 0.000 0.000 0.279 122 C C 2.103 177.128 174.990 0.059 0.000 1.288 122 C CA 0.618 59.716 59.018 0.134 0.000 1.764 122 C CB -1.388 26.429 27.740 0.128 0.000 1.974 122 C HN 0.537 nan 8.230 nan 0.000 0.498 123 D N 0.410 120.852 120.400 0.069 0.000 2.348 123 D HA 0.082 4.722 4.640 0.000 0.000 0.211 123 D C 2.079 178.413 176.300 0.057 0.000 0.998 123 D CA 0.706 54.735 54.000 0.049 0.000 0.873 123 D CB -0.098 40.730 40.800 0.046 0.000 0.925 123 D HN 0.536 nan 8.370 nan 0.000 0.524 124 M N -0.140 119.507 119.600 0.078 0.000 2.509 124 M HA 0.023 4.503 4.480 0.000 0.000 0.250 124 M C 1.150 177.530 176.300 0.133 0.000 1.132 124 M CA 0.770 56.151 55.300 0.135 0.000 1.080 124 M CB -0.107 32.623 32.600 0.218 0.000 1.408 124 M HN -0.066 nan 8.290 nan 0.000 0.484 125 T N -3.093 111.483 114.554 0.036 0.000 3.248 125 T HA 0.561 4.911 4.350 0.000 0.000 0.271 125 T C 1.107 175.785 174.700 -0.036 0.000 1.005 125 T CA 0.417 62.487 62.100 -0.050 0.000 0.902 125 T CB 0.334 69.090 68.868 -0.187 0.000 1.102 125 T HN 0.497 nan 8.240 nan 0.000 0.548 126 G N -0.117 108.685 108.800 0.003 0.000 2.428 126 G HA2 0.344 4.304 3.960 0.000 0.000 0.199 126 G HA3 0.344 4.304 3.960 0.000 0.000 0.199 126 G C 0.532 175.432 174.900 -0.000 0.000 1.005 126 G CA -0.171 44.928 45.100 -0.002 0.000 0.671 126 G HN 1.847 nan 8.290 nan 0.000 0.485 127 G N -0.521 108.279 108.800 -0.000 0.000 2.764 127 G HA2 0.434 4.394 3.960 0.000 0.000 0.678 127 G HA3 0.434 4.394 3.960 0.000 0.000 0.678 127 G C -0.360 174.534 174.900 -0.010 0.000 1.341 127 G CA 0.422 45.523 45.100 0.001 0.000 0.836 127 G HN 1.141 nan 8.290 nan 0.000 0.632 128 R N 1.158 121.654 120.500 -0.007 0.000 2.502 128 R HA 0.322 4.662 4.340 0.000 0.000 0.292 128 R C 0.285 176.568 176.300 -0.028 0.000 0.998 128 R CA -0.220 55.867 56.100 -0.022 0.000 1.056 128 R CB 0.322 30.611 30.300 -0.018 0.000 0.939 128 R HN 0.450 nan 8.270 nan 0.000 0.411 129 V N 4.525 124.415 119.914 -0.040 0.000 2.546 129 V HA 0.246 4.366 4.120 0.000 0.000 0.284 129 V C 0.631 176.700 176.094 -0.042 0.000 1.050 129 V CA -0.324 61.952 62.300 -0.039 0.000 0.981 129 V CB 1.155 32.950 31.823 -0.046 0.000 0.990 129 V HN 0.978 nan 8.190 nan 0.000 0.474 130 A N 4.113 126.912 122.820 -0.034 0.000 2.511 130 A HA 0.613 4.933 4.320 0.000 0.000 0.242 130 A C 0.861 178.422 177.584 -0.038 0.000 1.069 130 A CA 0.720 52.737 52.037 -0.033 0.000 0.763 130 A CB -0.509 18.475 19.000 -0.026 0.000 1.001 130 A HN 2.196 nan 8.150 nan 0.000 0.498 131 G N 2.280 111.056 108.800 -0.040 0.000 2.662 131 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 131 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 131 G C -2.908 171.959 174.900 -0.055 0.000 1.271 131 G CA -0.423 44.651 45.100 -0.043 0.000 0.816 131 G HN 0.864 nan 8.290 nan 0.000 0.608 132 P HA 0.456 nan 4.420 nan 0.000 0.274 132 P C 0.152 177.407 177.300 -0.075 0.000 1.237 132 P CA -0.323 62.737 63.100 -0.066 0.000 0.793 132 P CB 1.174 32.838 31.700 -0.060 0.000 0.977 133 V N 4.222 124.084 119.914 -0.087 0.000 2.488 133 V HA 0.154 4.274 4.120 0.000 0.000 0.277 133 V C -1.886 174.154 176.094 -0.090 0.000 1.046 133 V CA -1.486 60.758 62.300 -0.094 0.000 0.986 133 V CB 0.362 32.120 31.823 -0.109 0.000 0.989 133 V HN 0.567 nan 8.190 nan 0.000 0.475 134 P HA 0.142 nan 4.420 nan 0.000 0.266 134 P C -0.646 176.599 177.300 -0.092 0.000 1.195 134 P CA 0.174 63.213 63.100 -0.101 0.000 0.768 134 P CB 0.531 32.168 31.700 -0.106 0.000 0.838 135 V N 1.375 121.222 119.914 -0.111 0.000 2.815 135 V HA 0.646 4.766 4.120 0.000 0.000 0.314 135 V C -0.348 175.790 176.094 0.072 0.000 1.064 135 V CA -1.052 61.214 62.300 -0.056 0.000 0.952 135 V CB 1.987 33.716 31.823 -0.158 0.000 1.020 135 V HN 0.432 nan 8.190 nan 0.000 0.439 136 I N 2.995 123.670 120.570 0.175 0.000 2.530 136 I HA 0.706 4.876 4.170 0.000 0.000 0.297 136 I C 0.497 176.716 176.117 0.170 0.000 1.011 136 I CA -0.141 61.249 61.300 0.149 0.000 1.107 136 I CB 2.160 40.215 38.000 0.092 0.000 1.285 136 I HN 1.091 nan 8.210 nan 0.000 0.436 137 S N 4.215 119.848 115.700 -0.110 0.000 2.693 137 S HA 0.488 4.958 4.470 0.000 0.000 0.276 137 S C -0.251 174.198 174.600 -0.252 0.000 1.192 137 S CA -0.617 57.315 58.200 -0.447 0.000 0.994 137 S CB 1.643 64.201 63.200 -1.070 0.000 1.012 137 S HN 0.598 nan 8.310 nan 0.000 0.550 138 S N 0.580 116.127 115.700 -0.254 0.000 2.566 138 S HA 0.511 4.981 4.470 0.000 0.000 0.324 138 S C -0.746 173.854 174.600 -0.000 0.000 1.081 138 S CA -0.785 57.387 58.200 -0.048 0.000 1.105 138 S CB -0.455 62.766 63.200 0.034 0.000 0.981 138 S HN 0.612 nan 8.310 nan 0.000 0.464 139 I N 4.638 125.199 120.570 -0.016 0.000 2.347 139 I HA 0.329 4.499 4.170 0.000 0.000 0.283 139 I C 1.225 177.304 176.117 -0.063 0.000 1.058 139 I CA -0.616 60.669 61.300 -0.025 0.000 1.202 139 I CB 0.896 38.868 38.000 -0.046 0.000 1.386 139 I HN 0.645 nan 8.210 nan 0.000 0.475 140 G N 3.998 112.718 108.800 -0.132 0.000 2.630 140 G HA2 0.290 4.250 3.960 0.000 0.000 0.236 140 G HA3 0.290 4.250 3.960 0.000 0.000 0.236 140 G C 0.556 175.302 174.900 -0.256 0.000 1.248 140 G CA -0.342 44.458 45.100 -0.500 0.000 0.844 140 G HN 0.696 nan 8.290 nan 0.000 0.588 141 G N -0.134 108.509 108.800 -0.260 0.000 2.380 141 G HA2 0.435 4.395 3.960 0.000 0.000 0.242 141 G HA3 0.435 4.395 3.960 0.000 0.000 0.242 141 G C -0.370 174.477 174.900 -0.089 0.000 1.298 141 G CA 0.246 45.267 45.100 -0.131 0.000 0.878 141 G HN 0.688 nan 8.290 nan 0.000 0.542 142 D N -0.949 119.418 120.400 -0.055 0.000 2.865 142 D HA 0.311 4.951 4.640 0.000 0.000 0.343 142 D C 0.512 176.796 176.300 -0.026 0.000 1.372 142 D CA 0.021 54.001 54.000 -0.034 0.000 0.862 142 D CB 0.570 41.353 40.800 -0.027 0.000 1.425 142 D HN 0.605 nan 8.370 nan 0.000 0.501 143 T N -0.898 113.645 114.554 -0.018 0.000 2.855 143 T HA 0.251 4.601 4.350 0.000 0.000 0.314 143 T C -1.769 172.919 174.700 -0.020 0.000 1.077 143 T CA -0.545 61.545 62.100 -0.017 0.000 1.095 143 T CB 0.874 69.734 68.868 -0.013 0.000 0.987 143 T HN 0.100 nan 8.240 nan 0.000 0.546 144 P HA -0.130 nan 4.420 nan 0.000 0.215 144 P C 1.676 178.961 177.300 -0.025 0.000 1.163 144 P CA 1.088 64.172 63.100 -0.026 0.000 0.894 144 P CB 0.072 31.756 31.700 -0.028 0.000 0.791 145 E N -0.924 119.264 120.200 -0.020 0.000 2.150 145 E HA -0.078 4.272 4.350 0.000 0.000 0.193 145 E C 2.050 178.642 176.600 -0.013 0.000 0.985 145 E CA 1.180 57.570 56.400 -0.017 0.000 0.814 145 E CB -0.752 28.939 29.700 -0.014 0.000 0.752 145 E HN 0.150 nan 8.360 nan 0.000 0.466 146 A N 0.978 123.791 122.820 -0.011 0.000 1.898 146 A HA -0.140 4.180 4.320 0.000 0.000 0.216 146 A C 2.284 179.866 177.584 -0.004 0.000 1.181 146 A CA 1.371 53.405 52.037 -0.005 0.000 0.620 146 A CB -0.450 18.547 19.000 -0.005 0.000 0.819 146 A HN 0.153 nan 8.150 nan 0.000 0.442 147 M N -1.339 118.254 119.600 -0.012 0.000 2.086 147 M HA -0.164 4.316 4.480 0.000 0.000 0.261 147 M C 2.425 178.717 176.300 -0.013 0.000 1.067 147 M CA 1.953 57.245 55.300 -0.014 0.000 1.116 147 M CB -0.384 32.201 32.600 -0.026 0.000 1.348 147 M HN 0.498 nan 8.290 nan 0.000 0.407 148 R N 0.582 121.069 120.500 -0.021 0.000 2.103 148 R HA -0.184 4.156 4.340 0.000 0.000 0.242 148 R C 2.134 178.425 176.300 -0.014 0.000 1.142 148 R CA 1.889 57.973 56.100 -0.026 0.000 0.960 148 R CB -0.305 29.977 30.300 -0.029 0.000 0.858 148 R HN 0.383 nan 8.270 nan 0.000 0.439 149 A N 0.787 123.605 122.820 -0.004 0.000 1.933 149 A HA -0.180 4.140 4.320 0.000 0.000 0.218 149 A C 2.055 179.651 177.584 0.020 0.000 1.175 149 A CA 1.626 53.665 52.037 0.004 0.000 0.628 149 A CB -0.357 18.645 19.000 0.003 0.000 0.814 149 A HN 0.336 nan 8.150 nan 0.000 0.444 150 K N -0.567 119.856 120.400 0.038 0.000 2.097 150 K HA -0.074 4.246 4.320 0.000 0.000 0.206 150 K C 1.845 178.562 176.600 0.194 0.000 1.049 150 K CA 1.396 57.748 56.287 0.108 0.000 0.933 150 K CB -0.262 32.307 32.500 0.115 0.000 0.717 150 K HN 0.292 nan 8.250 nan 0.000 0.442 151 V N 0.933 120.877 119.914 0.049 0.000 2.261 151 V HA -0.284 3.836 4.120 0.000 0.000 0.246 151 V C 2.256 178.340 176.094 -0.016 0.000 1.047 151 V CA 2.007 64.254 62.300 -0.087 0.000 1.015 151 V CB -0.811 30.883 31.823 -0.216 0.000 0.642 151 V HN 0.425 nan 8.190 nan 0.000 0.446 152 A N 0.172 122.994 122.820 0.002 0.000 1.896 152 A HA -0.343 3.977 4.320 0.000 0.000 0.220 152 A C 2.350 179.966 177.584 0.052 0.000 1.206 152 A CA 2.591 54.648 52.037 0.033 0.000 0.647 152 A CB -0.675 18.335 19.000 0.018 0.000 0.828 152 A HN 0.542 nan 8.150 nan 0.000 0.455 153 R N -1.785 118.727 120.500 0.019 0.000 2.091 153 R HA -0.174 4.166 4.340 0.000 0.000 0.238 153 R C 2.126 178.390 176.300 -0.061 0.000 1.136 153 R CA 1.891 57.956 56.100 -0.058 0.000 0.959 153 R CB -0.563 29.642 30.300 -0.158 0.000 0.856 153 R HN 0.789 nan 8.270 nan 0.000 0.437 154 H N -0.487 118.604 119.070 0.036 0.000 2.395 154 H HA -0.011 4.545 4.556 0.000 0.000 0.299 154 H C 2.173 177.703 175.328 0.337 0.000 1.070 154 H CA 1.408 57.497 56.048 0.068 0.000 1.356 154 H CB -0.013 29.630 29.762 -0.198 0.000 1.401 154 H HN 0.098 nan 8.280 nan 0.000 0.524 155 R N 0.792 121.527 120.500 0.392 0.000 2.091 155 R HA -0.144 4.196 4.340 0.000 0.000 0.238 155 R C 2.295 178.729 176.300 0.224 0.000 1.136 155 R CA 1.275 57.571 56.100 0.328 0.000 0.959 155 R CB -0.287 30.148 30.300 0.225 0.000 0.856 155 R HN 0.351 nan 8.270 nan 0.000 0.437 156 A N 0.757 123.673 122.820 0.160 0.000 1.933 156 A HA -0.184 4.136 4.320 0.000 0.000 0.218 156 A C 1.931 179.585 177.584 0.117 0.000 1.175 156 A CA 1.395 53.495 52.037 0.105 0.000 0.628 156 A CB -0.376 18.661 19.000 0.061 0.000 0.814 156 A HN 0.534 nan 8.150 nan 0.000 0.444 157 Q N -1.554 118.355 119.800 0.181 0.000 2.488 157 Q HA 0.188 4.528 4.340 0.000 0.000 0.211 157 Q C 1.097 177.172 176.000 0.125 0.000 0.967 157 Q CA 0.476 56.397 55.803 0.196 0.000 0.926 157 Q CB -0.094 28.851 28.738 0.344 0.000 0.992 157 Q HN 0.924 nan 8.270 nan 0.000 0.506 158 G N 0.230 109.117 108.800 0.146 0.000 2.131 158 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 158 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 158 G C -0.249 174.628 174.900 -0.039 0.000 0.990 158 G CA -0.609 44.508 45.100 0.028 0.000 0.671 158 G HN 0.256 nan 8.290 nan 0.000 0.521 159 F N 0.872 120.847 119.950 0.042 0.000 2.504 159 F HA 0.401 4.928 4.527 0.000 0.000 0.369 159 F C 1.723 177.458 175.800 -0.108 0.000 1.082 159 F CA 0.442 58.421 58.000 -0.034 0.000 1.216 159 F CB 0.976 39.969 39.000 -0.012 0.000 1.108 159 F HN -0.033 nan 8.300 nan 0.000 0.554 160 K N 1.939 122.323 120.400 -0.027 0.000 2.334 160 K HA 0.182 4.502 4.320 0.000 0.000 0.195 160 K C 0.942 177.424 176.600 -0.197 0.000 1.045 160 K CA 0.207 56.455 56.287 -0.067 0.000 1.004 160 K CB 0.439 32.919 32.500 -0.033 0.000 0.837 160 K HN 0.753 nan 8.250 nan 0.000 0.510 161 G N 0.241 108.884 108.800 -0.262 0.000 2.432 161 G HA2 0.388 4.348 3.960 0.000 0.000 0.331 161 G HA3 0.388 4.348 3.960 0.000 0.000 0.331 161 G C -1.234 173.271 174.900 -0.658 0.000 1.170 161 G CA -0.436 44.514 45.100 -0.251 0.000 0.943 161 G HN 0.133 nan 8.290 nan 0.000 0.483 162 H N 0.226 119.160 119.070 -0.228 0.000 2.782 162 H HA 0.378 4.934 4.556 0.000 0.000 0.347 162 H C -0.938 174.306 175.328 -0.141 0.000 1.038 162 H CA -0.560 55.352 56.048 -0.227 0.000 1.255 162 H CB 2.132 31.715 29.762 -0.298 0.000 1.623 162 H HN 0.457 nan 8.280 nan 0.000 0.525 163 S N 4.478 120.176 115.700 -0.003 0.000 2.423 163 S HA 0.329 4.800 4.470 0.000 0.000 0.317 163 S C 0.366 174.965 174.600 -0.003 0.000 1.065 163 S CA -0.891 57.302 58.200 -0.012 0.000 1.111 163 S CB -0.690 62.504 63.200 -0.010 0.000 0.968 163 S HN 0.547 nan 8.310 nan 0.000 0.474 164 I N 2.763 123.337 120.570 0.006 0.000 2.304 164 I HA 0.577 4.747 4.170 0.000 0.000 0.291 164 I C -0.417 175.680 176.117 -0.033 0.000 1.018 164 I CA -0.974 60.324 61.300 -0.004 0.000 1.260 164 I CB 0.885 38.899 38.000 0.024 0.000 1.390 164 I HN 0.213 nan 8.210 nan 0.000 0.475 165 K N 8.650 129.018 120.400 -0.053 0.000 2.349 165 K HA 0.422 4.742 4.320 0.000 0.000 0.289 165 K C -0.149 176.417 176.600 -0.057 0.000 1.064 165 K CA -0.093 56.153 56.287 -0.068 0.000 0.947 165 K CB 0.877 33.304 32.500 -0.122 0.000 1.007 165 K HN 0.832 nan 8.250 nan 0.000 0.478 166 I N -2.733 117.810 120.570 -0.045 0.000 3.133 166 I HA 0.823 4.993 4.170 0.000 0.000 0.311 166 I C 0.465 176.556 176.117 -0.043 0.000 1.072 166 I CA -0.966 60.314 61.300 -0.033 0.000 1.015 166 I CB 2.249 40.237 38.000 -0.020 0.000 1.233 166 I HN 0.529 nan 8.210 nan 0.000 0.473 167 G N 1.848 110.628 108.800 -0.033 0.000 2.414 167 G HA2 0.287 4.247 3.960 0.000 0.000 0.191 167 G HA3 0.287 4.247 3.960 0.000 0.000 0.191 167 G C -0.230 174.656 174.900 -0.024 0.000 1.082 167 G CA -0.295 44.752 45.100 -0.089 0.000 0.785 167 G HN 1.109 nan 8.290 nan 0.000 0.484 168 A N 0.542 123.411 122.820 0.081 0.000 2.407 168 A HA 0.807 5.127 4.320 0.000 0.000 0.248 168 A C 1.180 178.846 177.584 0.136 0.000 1.082 168 A CA 0.688 52.783 52.037 0.097 0.000 0.785 168 A CB 0.464 19.521 19.000 0.095 0.000 1.020 168 A HN 2.056 nan 8.150 nan 0.000 0.489 169 S N 1.155 116.900 115.700 0.075 0.000 2.624 169 S HA 0.209 4.679 4.470 0.000 0.000 0.263 169 S C 0.716 175.356 174.600 0.067 0.000 1.287 169 S CA -0.201 58.042 58.200 0.072 0.000 0.990 169 S CB 0.691 63.914 63.200 0.038 0.000 0.950 169 S HN 0.656 nan 8.310 nan 0.000 0.561 170 E N 1.247 121.481 120.200 0.055 0.000 2.085 170 E HA -0.146 4.204 4.350 0.000 0.000 0.194 170 E C 2.373 178.980 176.600 0.011 0.000 0.994 170 E CA 1.695 58.109 56.400 0.023 0.000 0.801 170 E CB -1.100 28.610 29.700 0.017 0.000 0.743 170 E HN 0.826 nan 8.360 nan 0.000 0.453 171 A N 1.124 123.953 122.820 0.014 0.000 1.978 171 A HA -0.210 4.110 4.320 0.000 0.000 0.220 171 A C 1.925 179.513 177.584 0.006 0.000 1.170 171 A CA 1.625 53.667 52.037 0.008 0.000 0.636 171 A CB -0.425 18.579 19.000 0.008 0.000 0.810 171 A HN 0.226 nan 8.150 nan 0.000 0.448 172 E N -2.106 118.101 120.200 0.012 0.000 2.435 172 E HA 0.240 4.591 4.350 0.000 0.000 0.195 172 E C 1.213 177.815 176.600 0.004 0.000 1.029 172 E CA 0.405 56.810 56.400 0.009 0.000 0.865 172 E CB 0.032 29.742 29.700 0.016 0.000 0.833 172 E HN 0.731 nan 8.360 nan 0.000 0.510 173 G N -0.244 108.556 108.800 0.000 0.000 2.367 173 G HA2 -0.118 3.842 3.960 0.000 0.000 0.181 173 G HA3 -0.118 3.842 3.960 0.000 0.000 0.181 173 G C 0.726 175.608 174.900 -0.030 0.000 1.000 173 G CA -0.320 44.772 45.100 -0.014 0.000 0.693 173 G HN 0.643 nan 8.290 nan 0.000 0.480 174 G N 0.774 109.567 108.800 -0.012 0.000 2.564 174 G HA2 -0.092 3.868 3.960 0.000 0.000 0.273 174 G HA3 -0.092 3.868 3.960 0.000 0.000 0.273 174 G C -0.671 174.117 174.900 -0.188 0.000 1.242 174 G CA 0.919 45.975 45.100 -0.074 0.000 0.951 174 G HN 0.683 nan 8.290 nan 0.000 0.564 175 P HA -0.001 nan 4.420 nan 0.000 0.216 175 P C 2.184 179.390 177.300 -0.157 0.000 1.150 175 P CA 3.115 65.946 63.100 -0.449 0.000 0.837 175 P CB -0.310 31.114 31.700 -0.461 0.000 0.786 176 A N -0.672 122.073 122.820 -0.127 0.000 1.902 176 A HA -0.178 4.142 4.320 0.000 0.000 0.217 176 A C 2.129 179.684 177.584 -0.048 0.000 1.181 176 A CA 1.429 53.422 52.037 -0.073 0.000 0.623 176 A CB -1.634 17.327 19.000 -0.064 0.000 0.818 176 A HN 0.156 nan 8.150 nan 0.000 0.443 177 L N 0.184 121.384 121.223 -0.038 0.000 2.017 177 L HA -0.164 4.176 4.340 0.000 0.000 0.208 177 L C 1.703 178.569 176.870 -0.008 0.000 1.073 177 L CA 2.482 57.311 54.840 -0.018 0.000 0.745 177 L CB -0.725 41.331 42.059 -0.005 0.000 0.894 177 L HN 0.343 nan 8.230 nan 0.000 0.432 178 D N -0.165 120.244 120.400 0.015 0.000 2.123 178 D HA -0.181 4.459 4.640 0.000 0.000 0.196 178 D C 2.166 178.466 176.300 -0.000 0.000 0.992 178 D CA 1.552 55.572 54.000 0.033 0.000 0.833 178 D CB -0.144 40.733 40.800 0.128 0.000 0.954 178 D HN 0.508 nan 8.370 nan 0.000 0.455 179 A N 1.214 124.024 122.820 -0.016 0.000 1.902 179 A HA -0.219 4.101 4.320 0.000 0.000 0.217 179 A C 2.066 179.626 177.584 -0.040 0.000 1.181 179 A CA 1.538 53.556 52.037 -0.032 0.000 0.623 179 A CB -0.492 18.484 19.000 -0.039 0.000 0.818 179 A HN 0.257 nan 8.150 nan 0.000 0.443 180 E N -0.316 119.862 120.200 -0.036 0.000 2.072 180 E HA -0.197 4.153 4.350 0.000 0.000 0.191 180 E C 2.266 178.841 176.600 -0.042 0.000 0.985 180 E CA 1.148 57.525 56.400 -0.039 0.000 0.801 180 E CB -0.240 29.441 29.700 -0.033 0.000 0.750 180 E HN 0.576 nan 8.360 nan 0.000 0.452 181 R N 0.639 121.117 120.500 -0.035 0.000 2.091 181 R HA -0.142 4.198 4.340 0.000 0.000 0.238 181 R C 2.423 178.690 176.300 -0.054 0.000 1.136 181 R CA 1.309 57.386 56.100 -0.039 0.000 0.959 181 R CB -0.449 29.833 30.300 -0.029 0.000 0.856 181 R HN 0.191 nan 8.270 nan 0.000 0.437 182 I N 0.493 121.028 120.570 -0.059 0.000 2.142 182 I HA -0.298 3.872 4.170 0.000 0.000 0.240 182 I C 2.781 178.827 176.117 -0.119 0.000 1.078 182 I CA 1.905 63.153 61.300 -0.086 0.000 1.343 182 I CB -0.731 37.223 38.000 -0.077 0.000 1.046 182 I HN 0.366 nan 8.210 nan 0.000 0.405 183 T N -0.449 114.047 114.554 -0.097 0.000 2.746 183 T HA -0.164 4.186 4.350 0.000 0.000 0.267 183 T C 2.021 176.658 174.700 -0.106 0.000 1.039 183 T CA 1.113 63.151 62.100 -0.104 0.000 1.142 183 T CB -0.662 68.160 68.868 -0.076 0.000 0.866 183 T HN 0.341 nan 8.240 nan 0.000 0.444 184 A N 0.927 123.697 122.820 -0.083 0.000 1.873 184 A HA -0.102 4.218 4.320 0.000 0.000 0.218 184 A C 2.813 180.343 177.584 -0.090 0.000 1.193 184 A CA 1.821 53.815 52.037 -0.072 0.000 0.629 184 A CB -1.530 17.439 19.000 -0.052 0.000 0.826 184 A HN 0.737 nan 8.150 nan 0.000 0.447 185 C N -1.357 117.882 119.300 -0.101 0.000 2.432 185 C HA 0.030 4.490 4.460 0.000 0.000 0.282 185 C C 2.279 177.140 174.990 -0.216 0.000 1.388 185 C CA 0.836 59.792 59.018 -0.104 0.000 1.777 185 C CB -1.338 26.370 27.740 -0.054 0.000 1.882 185 C HN 0.531 nan 8.230 nan 0.000 0.520 186 L N 0.778 121.807 121.223 -0.323 0.000 2.529 186 L HA 0.190 4.530 4.340 0.000 0.000 0.223 186 L C 2.494 179.212 176.870 -0.254 0.000 1.113 186 L CA 1.008 55.551 54.840 -0.495 0.000 0.861 186 L CB -0.828 40.940 42.059 -0.484 0.000 1.012 186 L HN 0.239 nan 8.230 nan 0.000 0.461 187 A N -0.713 122.015 122.820 -0.152 0.000 1.978 187 A HA -0.169 4.151 4.320 0.000 0.000 0.220 187 A C 1.370 178.923 177.584 -0.053 0.000 1.170 187 A CA 1.822 53.806 52.037 -0.088 0.000 0.636 187 A CB -0.284 18.676 19.000 -0.065 0.000 0.810 187 A HN 0.384 nan 8.150 nan 0.000 0.448 188 D N -1.205 119.174 120.400 -0.036 0.000 2.501 188 D HA 0.116 4.756 4.640 0.000 0.000 0.226 188 D C 0.381 176.708 176.300 0.045 0.000 1.198 188 D CA -0.275 53.728 54.000 0.005 0.000 0.830 188 D CB -0.124 40.683 40.800 0.011 0.000 1.014 188 D HN 0.415 nan 8.370 nan 0.000 0.496 189 R N 1.612 122.136 120.500 0.040 0.000 2.537 189 R HA -0.064 4.276 4.340 0.000 0.000 0.281 189 R C -0.084 176.284 176.300 0.113 0.000 0.988 189 R CA 0.542 56.713 56.100 0.120 0.000 1.077 189 R CB 0.365 30.695 30.300 0.050 0.000 0.932 189 R HN -0.103 nan 8.270 nan 0.000 0.409 190 Q N 4.119 124.010 119.800 0.152 0.000 2.297 190 Q HA 0.420 4.760 4.340 0.000 0.000 0.268 190 Q C -2.293 173.782 176.000 0.125 0.000 1.045 190 Q CA -2.411 53.461 55.803 0.115 0.000 0.861 190 Q CB 1.415 30.217 28.738 0.106 0.000 1.344 190 Q HN 0.564 nan 8.270 nan 0.000 0.452 191 P HA 0.053 nan 4.420 nan 0.000 0.265 191 P C 0.413 177.771 177.300 0.096 0.000 1.187 191 P CA 1.120 64.273 63.100 0.089 0.000 0.766 191 P CB 0.281 32.019 31.700 0.063 0.000 0.820 192 G N 0.887 109.749 108.800 0.103 0.000 2.141 192 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 192 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 192 G C -0.028 174.939 174.900 0.111 0.000 0.982 192 G CA -0.313 44.841 45.100 0.090 0.000 0.662 192 G HN 0.552 nan 8.290 nan 0.000 0.527 193 E N -1.774 118.525 120.200 0.163 0.000 2.254 193 E HA 0.673 5.023 4.350 0.000 0.000 0.261 193 E C -0.683 176.066 176.600 0.247 0.000 1.051 193 E CA -0.933 55.564 56.400 0.162 0.000 0.902 193 E CB 1.418 31.247 29.700 0.215 0.000 1.168 193 E HN 0.272 nan 8.360 nan 0.000 0.423 194 W N 1.346 122.573 121.300 -0.122 0.000 3.259 194 W HA 0.365 5.025 4.660 0.000 0.000 0.331 194 W C -2.087 174.318 176.519 -0.190 0.000 1.144 194 W CA -0.392 56.926 57.345 -0.045 0.000 1.227 194 W CB 0.956 30.379 29.460 -0.063 0.000 1.371 194 W HN 0.399 nan 8.180 nan 0.000 0.491 195 Y N 5.701 125.728 120.300 -0.455 0.000 2.409 195 Y HA 0.658 5.208 4.550 0.000 0.000 0.343 195 Y C -0.326 175.131 175.900 -0.739 0.000 0.973 195 Y CA -1.019 56.840 58.100 -0.402 0.000 1.064 195 Y CB 1.884 40.228 38.460 -0.193 0.000 1.207 195 Y HN 0.170 nan 8.280 nan 0.000 0.452 196 L N 2.996 123.969 121.223 -0.415 0.000 2.333 196 L HA 0.739 5.079 4.340 0.000 0.000 0.280 196 L C -0.391 176.389 176.870 -0.149 0.000 1.004 196 L CA -1.056 53.559 54.840 -0.374 0.000 0.820 196 L CB 1.660 43.534 42.059 -0.308 0.000 1.247 196 L HN 0.784 nan 8.230 nan 0.000 0.416 197 A N 2.232 124.977 122.820 -0.125 0.000 2.316 197 A HA 0.335 4.655 4.320 0.000 0.000 0.311 197 A C -0.701 176.842 177.584 -0.070 0.000 1.339 197 A CA -0.359 51.633 52.037 -0.075 0.000 0.960 197 A CB 0.083 19.043 19.000 -0.067 0.000 1.152 197 A HN 0.621 nan 8.150 nan 0.000 0.547 198 D N 2.862 123.228 120.400 -0.057 0.000 2.329 198 D HA 0.531 5.171 4.640 0.000 0.000 0.232 198 D C 0.634 176.906 176.300 -0.047 0.000 1.088 198 D CA 0.168 54.138 54.000 -0.049 0.000 0.835 198 D CB 1.562 42.338 40.800 -0.040 0.000 1.078 198 D HN 0.363 nan 8.370 nan 0.000 0.495 199 A N 3.780 126.568 122.820 -0.054 0.000 2.308 199 A HA 0.127 4.447 4.320 0.000 0.000 0.217 199 A C 0.692 178.248 177.584 -0.048 0.000 1.216 199 A CA -0.189 51.810 52.037 -0.064 0.000 0.864 199 A CB -0.683 18.260 19.000 -0.095 0.000 0.902 199 A HN 0.772 nan 8.150 nan 0.000 0.499 200 N N 0.926 119.609 118.700 -0.027 0.000 2.705 200 N HA -0.231 4.509 4.740 0.000 0.000 0.255 200 N C 0.064 175.554 175.510 -0.034 0.000 1.008 200 N CA 0.902 53.954 53.050 0.004 0.000 0.742 200 N CB -1.833 36.693 38.487 0.065 0.000 0.906 200 N HN 0.708 nan 8.380 nan 0.000 0.541 201 N N -3.145 115.512 118.700 -0.072 0.000 2.741 201 N HA -0.198 4.542 4.740 0.000 0.000 0.251 201 N C 0.732 176.196 175.510 -0.077 0.000 1.112 201 N CA 0.677 53.672 53.050 -0.091 0.000 0.750 201 N CB -0.950 37.473 38.487 -0.107 0.000 1.119 201 N HN 0.665 nan 8.380 nan 0.000 0.561 202 G N -0.215 108.536 108.800 -0.082 0.000 3.324 202 G HA2 0.376 4.336 3.960 0.000 0.000 0.251 202 G HA3 0.376 4.336 3.960 0.000 0.000 0.251 202 G C 0.336 175.145 174.900 -0.151 0.000 1.072 202 G CA -0.186 44.861 45.100 -0.088 0.000 0.787 202 G HN 0.125 nan 8.290 nan 0.000 0.537 203 L N 1.956 123.072 121.223 -0.179 0.000 2.325 203 L HA 0.428 4.768 4.340 0.000 0.000 0.279 203 L C 0.997 177.796 176.870 -0.117 0.000 1.054 203 L CA -0.931 53.758 54.840 -0.251 0.000 0.804 203 L CB 1.381 43.278 42.059 -0.269 0.000 1.200 203 L HN 0.078 nan 8.230 nan 0.000 0.436 204 T N -1.395 113.120 114.554 -0.065 0.000 2.860 204 T HA 0.150 4.500 4.350 0.000 0.000 0.299 204 T C 1.260 175.969 174.700 0.015 0.000 1.045 204 T CA -0.832 61.266 62.100 -0.003 0.000 1.071 204 T CB 1.380 70.267 68.868 0.031 0.000 0.985 204 T HN 0.281 nan 8.240 nan 0.000 0.537 205 V N 1.155 121.077 119.914 0.013 0.000 2.407 205 V HA -0.125 3.995 4.120 0.000 0.000 0.248 205 V C 2.894 179.012 176.094 0.039 0.000 1.055 205 V CA 2.086 64.397 62.300 0.018 0.000 1.049 205 V CB -1.002 30.828 31.823 0.011 0.000 0.662 205 V HN 1.041 nan 8.190 nan 0.000 0.455 206 E N 0.371 120.597 120.200 0.045 0.000 2.058 206 E HA -0.325 4.025 4.350 0.000 0.000 0.194 206 E C 2.174 178.822 176.600 0.080 0.000 0.997 206 E CA 2.299 58.728 56.400 0.047 0.000 0.801 206 E CB -0.283 29.440 29.700 0.037 0.000 0.746 206 E HN 0.849 nan 8.360 nan 0.000 0.450 207 H N -0.423 118.639 119.070 -0.012 0.000 2.353 207 H HA -0.069 4.487 4.556 0.000 0.000 0.300 207 H C 1.988 177.305 175.328 -0.018 0.000 1.090 207 H CA 1.869 57.908 56.048 -0.015 0.000 1.327 207 H CB -0.026 29.727 29.762 -0.014 0.000 1.383 207 H HN 0.248 nan 8.280 nan 0.000 0.508 208 A N 0.927 123.877 122.820 0.218 0.000 1.877 208 A HA -0.138 4.182 4.320 0.000 0.000 0.216 208 A C 2.484 180.109 177.584 0.068 0.000 1.186 208 A CA 1.585 53.700 52.037 0.130 0.000 0.620 208 A CB -0.868 18.157 19.000 0.043 0.000 0.822 208 A HN 0.488 nan 8.150 nan 0.000 0.443 209 L N -1.296 119.953 121.223 0.043 0.000 2.093 209 L HA -0.171 4.169 4.340 0.000 0.000 0.208 209 L C 2.862 179.733 176.870 0.002 0.000 1.085 209 L CA 1.310 56.159 54.840 0.016 0.000 0.755 209 L CB -0.447 41.619 42.059 0.011 0.000 0.904 209 L HN 0.355 nan 8.230 nan 0.000 0.435 210 R N -0.442 120.054 120.500 -0.006 0.000 2.073 210 R HA -0.189 4.151 4.340 0.000 0.000 0.234 210 R C 2.338 178.607 176.300 -0.052 0.000 1.134 210 R CA 1.624 57.698 56.100 -0.043 0.000 0.952 210 R CB -0.366 29.884 30.300 -0.083 0.000 0.850 210 R HN 0.300 nan 8.270 nan 0.000 0.433 211 M N 0.478 120.053 119.600 -0.042 0.000 2.080 211 M HA -0.207 4.273 4.480 0.000 0.000 0.260 211 M C 1.522 177.813 176.300 -0.015 0.000 1.068 211 M CA 1.674 56.960 55.300 -0.024 0.000 1.109 211 M CB 0.014 32.647 32.600 0.055 0.000 1.342 211 M HN 0.092 nan 8.290 nan 0.000 0.405 212 L N -0.248 120.972 121.223 -0.004 0.000 2.093 212 L HA -0.142 4.199 4.340 0.000 0.000 0.208 212 L C 2.701 179.560 176.870 -0.018 0.000 1.085 212 L CA 1.786 56.619 54.840 -0.011 0.000 0.755 212 L CB -1.467 40.588 42.059 -0.006 0.000 0.904 212 L HN 0.368 nan 8.230 nan 0.000 0.435 213 S N -0.714 114.975 115.700 -0.019 0.000 2.365 213 S HA -0.179 4.291 4.470 0.000 0.000 0.225 213 S C 2.038 176.622 174.600 -0.027 0.000 1.039 213 S CA 1.398 59.585 58.200 -0.022 0.000 1.033 213 S CB -0.221 62.965 63.200 -0.023 0.000 0.887 213 S HN 0.374 nan 8.310 nan 0.000 0.447 214 L N 0.931 122.134 121.223 -0.034 0.000 2.141 214 L HA 0.116 4.456 4.340 0.000 0.000 0.209 214 L C 0.753 177.601 176.870 -0.036 0.000 1.094 214 L CA 0.204 55.021 54.840 -0.037 0.000 0.763 214 L CB -0.394 41.636 42.059 -0.047 0.000 0.908 214 L HN 0.260 nan 8.230 nan 0.000 0.437 215 L N 1.788 122.991 121.223 -0.034 0.000 2.525 215 L HA 0.054 4.394 4.340 0.000 0.000 0.278 215 L C -1.665 175.183 176.870 -0.036 0.000 1.218 215 L CA -1.429 53.389 54.840 -0.038 0.000 0.878 215 L CB -0.139 41.897 42.059 -0.038 0.000 1.127 215 L HN -0.054 nan 8.230 nan 0.000 0.492 216 P HA 0.192 nan 4.420 nan 0.000 0.272 216 P C -2.546 174.734 177.300 -0.033 0.000 1.223 216 P CA -1.172 61.907 63.100 -0.035 0.000 0.784 216 P CB -0.224 31.453 31.700 -0.039 0.000 0.923 217 P HA 0.173 nan 4.420 nan 0.000 0.274 217 P C 0.678 177.963 177.300 -0.025 0.000 1.246 217 P CA 0.270 63.356 63.100 -0.023 0.000 0.795 217 P CB 0.156 31.845 31.700 -0.017 0.000 1.006 218 G N -0.373 108.414 108.800 -0.022 0.000 2.136 218 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 218 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 218 G C -0.203 174.679 174.900 -0.029 0.000 0.989 218 G CA -0.189 44.898 45.100 -0.020 0.000 0.682 218 G HN 0.441 nan 8.290 nan 0.000 0.522 219 L N 0.519 121.719 121.223 -0.039 0.000 2.375 219 L HA 0.520 4.860 4.340 0.000 0.000 0.271 219 L C 0.125 176.969 176.870 -0.044 0.000 1.107 219 L CA -0.774 54.032 54.840 -0.057 0.000 0.806 219 L CB 1.165 43.177 42.059 -0.079 0.000 1.146 219 L HN 0.154 nan 8.230 nan 0.000 0.447 220 D N 4.211 124.584 120.400 -0.045 0.000 2.467 220 D HA 0.510 5.150 4.640 0.000 0.000 0.220 220 D C -0.946 175.325 176.300 -0.048 0.000 1.103 220 D CA -0.021 53.969 54.000 -0.016 0.000 0.886 220 D CB 0.637 41.457 40.800 0.033 0.000 1.025 220 D HN 0.391 nan 8.370 nan 0.000 0.514 221 I N 2.519 123.044 120.570 -0.075 0.000 2.918 221 I HA 0.379 4.549 4.170 0.000 0.000 0.301 221 I C -1.420 174.609 176.117 -0.148 0.000 1.312 221 I CA -0.938 60.283 61.300 -0.132 0.000 1.007 221 I CB 2.290 40.215 38.000 -0.125 0.000 1.281 221 I HN 0.011 nan 8.210 nan 0.000 0.440 222 V N 6.031 125.798 119.914 -0.245 0.000 2.459 222 V HA 0.396 4.516 4.120 0.000 0.000 0.295 222 V C -0.497 175.504 176.094 -0.156 0.000 1.029 222 V CA -0.684 61.503 62.300 -0.189 0.000 0.874 222 V CB 1.676 33.347 31.823 -0.253 0.000 0.985 222 V HN 0.429 nan 8.190 nan 0.000 0.438 223 L N 4.794 125.963 121.223 -0.089 0.000 2.276 223 L HA 0.539 4.879 4.340 0.000 0.000 0.286 223 L C -0.052 176.780 176.870 -0.063 0.000 1.061 223 L CA 0.298 55.094 54.840 -0.074 0.000 0.807 223 L CB 1.015 43.042 42.059 -0.052 0.000 1.177 223 L HN 0.859 nan 8.230 nan 0.000 0.429 224 E N 5.078 125.239 120.200 -0.066 0.000 2.199 224 E HA 0.596 4.946 4.350 0.000 0.000 0.269 224 E C -0.080 176.484 176.600 -0.060 0.000 0.899 224 E CA -0.299 56.070 56.400 -0.052 0.000 0.772 224 E CB 1.393 31.071 29.700 -0.037 0.000 1.155 224 E HN 0.994 nan 8.360 nan 0.000 0.408 225 A N 4.793 127.570 122.820 -0.073 0.000 2.610 225 A HA -0.123 4.197 4.320 0.000 0.000 0.299 225 A C -1.799 175.728 177.584 -0.094 0.000 1.487 225 A CA 0.558 52.538 52.037 -0.094 0.000 0.743 225 A CB -1.466 17.490 19.000 -0.074 0.000 1.070 225 A HN 0.733 nan 8.150 nan 0.000 0.439 226 P HA -0.008 nan 4.420 nan 0.000 0.216 226 P C 0.660 177.900 177.300 -0.100 0.000 1.153 226 P CA 1.432 64.478 63.100 -0.090 0.000 0.848 226 P CB -0.022 31.635 31.700 -0.072 0.000 0.787 227 C N -1.349 117.887 119.300 -0.107 0.000 2.667 227 C HA 0.696 5.156 4.460 0.000 0.000 0.323 227 C C 1.851 176.775 174.990 -0.110 0.000 1.214 227 C CA -0.134 58.826 59.018 -0.097 0.000 1.721 227 C CB 1.197 28.890 27.740 -0.079 0.000 2.275 227 C HN 0.167 nan 8.230 nan 0.000 0.491 228 A N 0.880 123.651 122.820 -0.081 0.000 2.208 228 A HA 0.338 4.658 4.320 0.000 0.000 0.209 228 A C 0.833 178.379 177.584 -0.064 0.000 1.161 228 A CA 1.008 53.001 52.037 -0.072 0.000 0.782 228 A CB -0.252 18.723 19.000 -0.042 0.000 0.816 228 A HN 1.143 nan 8.150 nan 0.000 0.477 229 S N -4.190 111.472 115.700 -0.064 0.000 2.607 229 S HA 0.437 4.907 4.470 0.000 0.000 0.273 229 S C 0.078 174.656 174.600 -0.037 0.000 1.148 229 S CA -0.667 57.528 58.200 -0.008 0.000 0.833 229 S CB 0.096 63.334 63.200 0.063 0.000 1.130 229 S HN 0.267 nan 8.310 nan 0.000 0.470 230 W N 1.040 122.332 121.300 -0.013 0.000 2.335 230 W HA 0.025 4.685 4.660 0.000 0.000 0.311 230 W C 2.867 179.382 176.519 -0.006 0.000 1.213 230 W CA 1.956 59.296 57.345 -0.009 0.000 1.274 230 W CB -0.750 28.706 29.460 -0.007 0.000 1.148 230 W HN 0.923 nan 8.180 nan 0.000 0.498 231 A N 0.070 123.027 122.820 0.228 0.000 1.933 231 A HA -0.230 4.090 4.320 0.000 0.000 0.218 231 A C 1.777 179.405 177.584 0.074 0.000 1.175 231 A CA 1.948 54.063 52.037 0.130 0.000 0.628 231 A CB -0.766 18.290 19.000 0.094 0.000 0.814 231 A HN 0.403 nan 8.150 nan 0.000 0.444 232 E N -0.854 119.375 120.200 0.048 0.000 2.047 232 E HA -0.117 4.233 4.350 0.000 0.000 0.191 232 E C 2.112 178.710 176.600 -0.004 0.000 0.987 232 E CA 1.630 58.038 56.400 0.014 0.000 0.799 232 E CB -0.264 29.433 29.700 -0.004 0.000 0.752 232 E HN 0.621 nan 8.360 nan 0.000 0.449 233 T N 1.177 115.713 114.554 -0.031 0.000 2.746 233 T HA -0.157 4.193 4.350 0.000 0.000 0.267 233 T C 1.705 176.398 174.700 -0.012 0.000 1.039 233 T CA 1.038 63.104 62.100 -0.057 0.000 1.142 233 T CB -0.096 68.679 68.868 -0.155 0.000 0.866 233 T HN 0.075 nan 8.240 nan 0.000 0.444 234 K N 0.784 121.205 120.400 0.035 0.000 2.032 234 K HA -0.112 4.208 4.320 0.000 0.000 0.209 234 K C 2.809 179.430 176.600 0.034 0.000 1.048 234 K CA 1.453 57.773 56.287 0.056 0.000 0.927 234 K CB -0.336 32.219 32.500 0.092 0.000 0.712 234 K HN 0.226 nan 8.250 nan 0.000 0.441 235 S N 1.088 116.805 115.700 0.030 0.000 2.356 235 S HA -0.153 4.317 4.470 0.000 0.000 0.223 235 S C 1.934 176.542 174.600 0.013 0.000 1.032 235 S CA 1.174 59.387 58.200 0.021 0.000 1.005 235 S CB -0.235 62.977 63.200 0.020 0.000 0.867 235 S HN 0.269 nan 8.310 nan 0.000 0.449 236 L N 1.980 123.206 121.223 0.005 0.000 2.046 236 L HA 0.054 4.394 4.340 0.000 0.000 0.208 236 L C 2.368 179.238 176.870 -0.000 0.000 1.077 236 L CA 2.041 56.880 54.840 -0.001 0.000 0.747 236 L CB -0.878 41.174 42.059 -0.011 0.000 0.896 236 L HN 0.247 nan 8.230 nan 0.000 0.432 237 R N 0.505 121.005 120.500 0.000 0.000 2.096 237 R HA -0.134 4.206 4.340 0.000 0.000 0.240 237 R C 2.174 178.479 176.300 0.009 0.000 1.139 237 R CA 1.827 57.929 56.100 0.003 0.000 0.952 237 R CB -1.140 29.165 30.300 0.009 0.000 0.854 237 R HN 0.493 nan 8.270 nan 0.000 0.436 238 A N -0.100 122.728 122.820 0.013 0.000 2.032 238 A HA -0.146 4.174 4.320 0.000 0.000 0.221 238 A C 1.759 179.349 177.584 0.010 0.000 1.165 238 A CA 1.859 53.904 52.037 0.014 0.000 0.645 238 A CB -0.291 18.718 19.000 0.016 0.000 0.807 238 A HN 0.372 nan 8.150 nan 0.000 0.453 239 R N -2.427 118.077 120.500 0.007 0.000 2.629 239 R HA 0.263 4.603 4.340 0.000 0.000 0.386 239 R C -0.830 175.472 176.300 0.002 0.000 1.071 239 R CA -0.064 56.039 56.100 0.005 0.000 1.104 239 R CB 0.694 30.997 30.300 0.005 0.000 1.370 239 R HN 0.387 nan 8.270 nan 0.000 0.574 240 C N -0.354 118.947 119.300 0.001 0.000 2.396 240 C HA 0.649 5.109 4.460 0.000 0.000 0.321 240 C C 1.411 176.400 174.990 -0.001 0.000 1.233 240 C CA -0.459 58.557 59.018 -0.002 0.000 1.440 240 C CB 1.012 28.748 27.740 -0.006 0.000 2.110 240 C HN 0.596 nan 8.230 nan 0.000 0.473 241 A N 4.675 127.494 122.820 -0.002 0.000 2.072 241 A HA 0.292 4.612 4.320 0.000 0.000 0.216 241 A C 0.564 178.147 177.584 -0.001 0.000 1.156 241 A CA 0.619 52.656 52.037 -0.001 0.000 0.701 241 A CB -0.209 18.790 19.000 -0.002 0.000 0.816 241 A HN 0.710 nan 8.150 nan 0.000 0.458 242 L N 0.734 121.953 121.223 -0.007 0.000 2.439 242 L HA 0.318 4.658 4.340 0.000 0.000 0.269 242 L C -2.204 174.663 176.870 -0.004 0.000 1.179 242 L CA -1.908 52.926 54.840 -0.010 0.000 0.828 242 L CB -0.320 41.725 42.059 -0.023 0.000 1.106 242 L HN 0.015 nan 8.230 nan 0.000 0.467 243 P HA 0.136 nan 4.420 nan 0.000 0.266 243 P C -0.871 176.430 177.300 0.002 0.000 1.195 243 P CA -0.231 62.879 63.100 0.016 0.000 0.768 243 P CB 0.488 32.214 31.700 0.043 0.000 0.838 244 L N 3.582 124.808 121.223 0.004 0.000 2.329 244 L HA 0.534 4.874 4.340 0.000 0.000 0.279 244 L C -0.418 176.452 176.870 0.000 0.000 1.014 244 L CA -0.432 54.401 54.840 -0.011 0.000 0.814 244 L CB 1.446 43.491 42.059 -0.023 0.000 1.257 244 L HN 0.284 nan 8.230 nan 0.000 0.424 245 L N 4.002 125.221 121.223 -0.006 0.000 2.341 245 L HA 0.622 4.962 4.340 0.000 0.000 0.278 245 L C -1.273 175.579 176.870 -0.030 0.000 1.005 245 L CA -0.284 54.562 54.840 0.011 0.000 0.818 245 L CB 1.436 43.532 42.059 0.061 0.000 1.259 245 L HN 0.472 nan 8.230 nan 0.000 0.418 246 L N 3.992 125.188 121.223 -0.044 0.000 2.331 246 L HA 0.481 4.821 4.340 0.000 0.000 0.275 246 L C -0.500 176.331 176.870 -0.065 0.000 1.022 246 L CA -0.238 54.546 54.840 -0.095 0.000 0.812 246 L CB 1.850 43.815 42.059 -0.157 0.000 1.257 246 L HN 0.709 nan 8.230 nan 0.000 0.435 247 D N -0.319 120.031 120.400 -0.084 0.000 2.973 247 D HA 0.003 4.643 4.640 0.000 0.000 0.187 247 D C 1.309 177.569 176.300 -0.067 0.000 1.467 247 D CA 0.105 54.082 54.000 -0.038 0.000 1.515 247 D CB 0.273 41.073 40.800 0.001 0.000 1.182 247 D HN 0.471 nan 8.370 nan 0.000 0.213 248 E N 0.205 120.331 120.200 -0.125 0.000 2.147 248 E HA -0.128 4.222 4.350 0.000 0.000 0.199 248 E C 1.967 178.473 176.600 -0.156 0.000 1.005 248 E CA 1.072 57.341 56.400 -0.218 0.000 0.810 248 E CB -0.155 29.359 29.700 -0.309 0.000 0.736 248 E HN 0.350 nan 8.360 nan 0.000 0.460 249 L N 0.215 121.320 121.223 -0.196 0.000 2.478 249 L HA 0.013 4.353 4.340 0.000 0.000 0.223 249 L C 0.199 177.045 176.870 -0.039 0.000 1.140 249 L CA -0.042 54.658 54.840 -0.232 0.000 0.842 249 L CB 0.122 41.766 42.059 -0.692 0.000 0.953 249 L HN 0.093 nan 8.230 nan 0.000 0.452 250 I N 0.354 120.908 120.570 -0.027 0.000 2.337 250 I HA 0.144 4.314 4.170 0.000 0.000 0.285 250 I C 0.571 176.730 176.117 0.070 0.000 1.041 250 I CA 0.387 61.729 61.300 0.070 0.000 1.199 250 I CB 1.118 39.140 38.000 0.036 0.000 1.370 250 I HN 0.241 nan 8.210 nan 0.000 0.470 251 Q N 2.487 122.351 119.800 0.107 0.000 2.580 251 Q HA 0.084 4.424 4.340 0.000 0.000 0.239 251 Q C 0.783 176.848 176.000 0.108 0.000 0.873 251 Q CA 0.363 56.223 55.803 0.094 0.000 0.951 251 Q CB 0.768 29.558 28.738 0.087 0.000 1.172 251 Q HN 0.757 nan 8.270 nan 0.000 0.616 252 T N -1.582 113.044 114.554 0.121 0.000 2.912 252 T HA 0.221 4.571 4.350 0.000 0.000 0.280 252 T C 0.620 175.376 174.700 0.092 0.000 0.989 252 T CA -0.543 61.629 62.100 0.120 0.000 0.995 252 T CB 1.377 70.317 68.868 0.120 0.000 1.077 252 T HN -0.104 nan 8.240 nan 0.000 0.531 253 E N 0.491 120.736 120.200 0.074 0.000 2.110 253 E HA -0.054 4.296 4.350 0.000 0.000 0.193 253 E C 2.397 179.027 176.600 0.051 0.000 0.988 253 E CA 1.882 58.308 56.400 0.044 0.000 0.804 253 E CB -0.823 28.889 29.700 0.019 0.000 0.745 253 E HN 0.928 nan 8.360 nan 0.000 0.458 254 T N -0.789 113.797 114.554 0.054 0.000 2.833 254 T HA -0.161 4.189 4.350 0.000 0.000 0.269 254 T C 1.291 176.007 174.700 0.027 0.000 1.054 254 T CA 1.285 63.403 62.100 0.029 0.000 1.135 254 T CB -0.237 68.639 68.868 0.014 0.000 0.869 254 T HN -0.065 nan 8.240 nan 0.000 0.466 255 D N 1.250 121.699 120.400 0.082 0.000 2.097 255 D HA -0.031 4.609 4.640 0.000 0.000 0.195 255 D C 2.024 178.471 176.300 0.245 0.000 0.989 255 D CA 0.687 54.803 54.000 0.195 0.000 0.827 255 D CB -0.512 40.475 40.800 0.311 0.000 0.966 255 D HN 0.249 nan 8.370 nan 0.000 0.456 256 L N 1.122 122.438 121.223 0.156 0.000 2.046 256 L HA -0.141 4.199 4.340 0.000 0.000 0.208 256 L C 2.123 179.056 176.870 0.104 0.000 1.077 256 L CA 1.135 56.051 54.840 0.127 0.000 0.747 256 L CB -0.547 41.555 42.059 0.071 0.000 0.896 256 L HN -0.006 nan 8.230 nan 0.000 0.432 257 I N -0.312 120.298 120.570 0.067 0.000 2.208 257 I HA -0.297 3.873 4.170 0.000 0.000 0.245 257 I C 2.647 178.788 176.117 0.039 0.000 1.097 257 I CA 1.543 62.867 61.300 0.040 0.000 1.363 257 I CB -1.904 36.105 38.000 0.016 0.000 1.051 257 I HN 0.302 nan 8.210 nan 0.000 0.413 258 A N 0.937 123.767 122.820 0.017 0.000 1.902 258 A HA -0.109 4.211 4.320 0.000 0.000 0.217 258 A C 2.592 180.259 177.584 0.138 0.000 1.181 258 A CA 2.009 54.020 52.037 -0.043 0.000 0.623 258 A CB -0.774 18.018 19.000 -0.346 0.000 0.818 258 A HN 0.429 nan 8.150 nan 0.000 0.443 259 A N -0.168 122.832 122.820 0.301 0.000 1.933 259 A HA -0.095 4.225 4.320 0.000 0.000 0.218 259 A C 2.105 179.781 177.584 0.153 0.000 1.175 259 A CA 1.592 53.809 52.037 0.300 0.000 0.628 259 A CB -0.583 18.556 19.000 0.231 0.000 0.814 259 A HN 0.505 nan 8.150 nan 0.000 0.444 260 I N -1.152 119.481 120.570 0.105 0.000 2.202 260 I HA -0.219 3.951 4.170 0.000 0.000 0.242 260 I C 2.611 178.762 176.117 0.056 0.000 1.091 260 I CA 1.649 62.989 61.300 0.066 0.000 1.368 260 I CB -0.220 37.808 38.000 0.047 0.000 1.058 260 I HN 0.296 nan 8.210 nan 0.000 0.410 261 R N 1.218 121.748 120.500 0.049 0.000 2.105 261 R HA -0.189 4.151 4.340 0.000 0.000 0.239 261 R C 1.165 177.491 176.300 0.044 0.000 1.135 261 R CA 1.793 57.913 56.100 0.033 0.000 0.967 261 R CB -0.354 29.952 30.300 0.011 0.000 0.861 261 R HN 0.275 nan 8.270 nan 0.000 0.442 262 D N 0.002 120.446 120.400 0.073 0.000 2.363 262 D HA 0.023 4.663 4.640 0.000 0.000 0.214 262 D C -0.432 175.914 176.300 0.077 0.000 1.093 262 D CA 0.311 54.359 54.000 0.081 0.000 0.837 262 D CB -0.072 40.803 40.800 0.125 0.000 0.948 262 D HN 0.249 nan 8.370 nan 0.000 0.507 263 D N 0.693 121.134 120.400 0.067 0.000 2.740 263 D HA -0.216 4.424 4.640 0.000 0.000 0.231 263 D C 0.671 177.005 176.300 0.056 0.000 1.194 263 D CA 0.078 54.110 54.000 0.054 0.000 0.673 263 D CB -0.878 39.946 40.800 0.040 0.000 0.995 263 D HN 0.143 nan 8.370 nan 0.000 0.411 264 L N 0.269 121.535 121.223 0.072 0.000 2.477 264 L HA 0.276 4.617 4.340 0.000 0.000 0.220 264 L C 0.708 177.587 176.870 0.015 0.000 1.106 264 L CA 1.167 56.042 54.840 0.058 0.000 0.851 264 L CB 0.157 42.276 42.059 0.099 0.000 0.994 264 L HN 0.694 nan 8.230 nan 0.000 0.462 265 C N -4.259 115.052 119.300 0.020 0.000 3.312 265 C HA 0.487 4.947 4.460 0.000 0.000 0.332 265 C C 0.330 175.331 174.990 0.018 0.000 1.340 265 C CA -0.756 58.265 59.018 0.006 0.000 1.265 265 C CB 0.894 28.625 27.740 -0.016 0.000 1.563 265 C HN 0.228 nan 8.230 nan 0.000 0.471 266 D N 0.353 120.765 120.400 0.020 0.000 2.407 266 D HA 0.369 5.009 4.640 0.000 0.000 0.208 266 D C 0.682 177.001 176.300 0.031 0.000 1.083 266 D CA 0.914 54.930 54.000 0.027 0.000 0.844 266 D CB 1.354 42.174 40.800 0.033 0.000 0.967 266 D HN 1.085 nan 8.370 nan 0.000 0.506 267 G N 0.177 108.997 108.800 0.033 0.000 2.646 267 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 267 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 267 G C -1.970 172.948 174.900 0.030 0.000 1.445 267 G CA -0.469 44.656 45.100 0.042 0.000 0.814 267 G HN -0.014 nan 8.290 nan 0.000 0.495 268 V N -0.108 119.821 119.914 0.025 0.000 2.760 268 V HA 0.834 4.954 4.120 0.000 0.000 0.309 268 V C 0.319 176.426 176.094 0.022 0.000 1.077 268 V CA 0.025 62.334 62.300 0.015 0.000 0.910 268 V CB 1.952 33.779 31.823 0.006 0.000 1.008 268 V HN 1.447 nan 8.190 nan 0.000 0.424 269 G N 6.708 115.522 108.800 0.024 0.000 2.546 269 G HA2 0.511 4.471 3.960 0.000 0.000 0.320 269 G HA3 0.511 4.471 3.960 0.000 0.000 0.320 269 G C -0.601 174.309 174.900 0.017 0.000 0.984 269 G CA -0.392 44.725 45.100 0.029 0.000 1.183 269 G HN 0.705 nan 8.290 nan 0.000 0.443 270 L N 2.660 123.885 121.223 0.003 0.000 2.260 270 L HA 0.368 4.708 4.340 0.000 0.000 0.289 270 L C 0.325 177.194 176.870 -0.003 0.000 1.057 270 L CA -0.322 54.515 54.840 -0.005 0.000 0.811 270 L CB 1.149 43.191 42.059 -0.029 0.000 1.184 270 L HN 0.321 nan 8.230 nan 0.000 0.429 271 K N 2.591 123.001 120.400 0.016 0.000 2.307 271 K HA 0.255 4.575 4.320 0.000 0.000 0.263 271 K C 0.832 177.447 176.600 0.024 0.000 0.973 271 K CA -0.595 55.704 56.287 0.020 0.000 0.846 271 K CB 2.512 35.038 32.500 0.043 0.000 1.100 271 K HN 0.292 nan 8.250 nan 0.000 0.438 272 V N 1.571 121.489 119.914 0.007 0.000 2.250 272 V HA -0.353 3.767 4.120 0.000 0.000 0.253 272 V C 2.195 178.316 176.094 0.046 0.000 1.065 272 V CA 2.691 64.994 62.300 0.006 0.000 1.039 272 V CB -0.517 31.303 31.823 -0.004 0.000 0.647 272 V HN 0.953 nan 8.190 nan 0.000 0.446 273 S N -0.685 115.052 115.700 0.063 0.000 2.489 273 S HA -0.153 4.317 4.470 0.000 0.000 0.228 273 S C 1.897 176.565 174.600 0.113 0.000 0.995 273 S CA 1.344 59.599 58.200 0.092 0.000 0.934 273 S CB -0.236 63.018 63.200 0.089 0.000 0.771 273 S HN 0.683 nan 8.310 nan 0.000 0.522 274 K N 0.542 121.008 120.400 0.109 0.000 2.098 274 K HA 0.021 4.341 4.320 0.000 0.000 0.203 274 K C 2.017 178.684 176.600 0.111 0.000 1.051 274 K CA 0.870 57.229 56.287 0.121 0.000 0.957 274 K CB -0.091 32.489 32.500 0.133 0.000 0.738 274 K HN 0.192 nan 8.250 nan 0.000 0.447 275 Q N -0.345 119.509 119.800 0.090 0.000 2.172 275 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 275 Q C 1.126 177.219 176.000 0.154 0.000 0.964 275 Q CA 1.410 57.264 55.803 0.085 0.000 0.855 275 Q CB 0.189 28.939 28.738 0.020 0.000 0.918 275 Q HN 0.599 nan 8.270 nan 0.000 0.444 276 G N -1.051 107.850 108.800 0.169 0.000 2.151 276 G HA2 0.184 4.144 3.960 0.000 0.000 0.156 276 G HA3 0.184 4.144 3.960 0.000 0.000 0.156 276 G C 0.377 175.449 174.900 0.288 0.000 1.017 276 G CA 0.067 45.338 45.100 0.285 0.000 0.686 276 G HN 0.790 nan 8.290 nan 0.000 0.503 277 G N -1.211 107.668 108.800 0.131 0.000 2.373 277 G HA2 0.214 4.174 3.960 0.000 0.000 0.634 277 G HA3 0.214 4.174 3.960 0.000 0.000 0.634 277 G C 0.616 175.469 174.900 -0.077 0.000 1.267 277 G CA -0.172 44.979 45.100 0.085 0.000 1.008 277 G HN 0.722 nan 8.290 nan 0.000 0.497 278 I N 0.869 121.329 120.570 -0.183 0.000 2.252 278 I HA -0.084 4.086 4.170 0.000 0.000 0.245 278 I C 3.027 178.828 176.117 -0.527 0.000 1.102 278 I CA 2.519 63.508 61.300 -0.520 0.000 1.385 278 I CB -1.919 35.415 38.000 -1.110 0.000 1.064 278 I HN 0.665 nan 8.210 nan 0.000 0.414 279 T N 2.858 117.247 114.554 -0.275 0.000 2.622 279 T HA -0.087 4.263 4.350 0.000 0.000 0.266 279 T C -0.272 174.181 174.700 -0.413 0.000 1.047 279 T CA 1.895 63.870 62.100 -0.208 0.000 1.159 279 T CB -1.491 67.360 68.868 -0.028 0.000 0.863 279 T HN 0.304 nan 8.240 nan 0.000 0.422 280 P HA 0.007 nan 4.420 nan 0.000 0.219 280 P C 1.591 178.740 177.300 -0.252 0.000 1.150 280 P CA 0.969 63.793 63.100 -0.460 0.000 0.814 280 P CB -0.182 31.259 31.700 -0.431 0.000 0.787 281 M N -0.785 118.678 119.600 -0.228 0.000 2.159 281 M HA -0.083 4.397 4.480 0.000 0.000 0.263 281 M C 2.324 178.506 176.300 -0.195 0.000 1.063 281 M CA 1.380 56.570 55.300 -0.184 0.000 1.110 281 M CB -1.354 31.130 32.600 -0.193 0.000 1.374 281 M HN -0.003 nan 8.290 nan 0.000 0.411 282 L N -1.012 120.063 121.223 -0.248 0.000 2.072 282 L HA -0.187 4.153 4.340 0.000 0.000 0.205 282 L C 2.654 179.437 176.870 -0.146 0.000 1.079 282 L CA 1.055 55.770 54.840 -0.208 0.000 0.752 282 L CB -0.547 41.369 42.059 -0.239 0.000 0.906 282 L HN 0.281 nan 8.230 nan 0.000 0.436 283 R N -0.257 120.147 120.500 -0.159 0.000 2.075 283 R HA -0.151 4.189 4.340 0.000 0.000 0.232 283 R C 2.307 178.553 176.300 -0.089 0.000 1.126 283 R CA 1.264 57.292 56.100 -0.120 0.000 0.963 283 R CB -0.247 29.959 30.300 -0.157 0.000 0.858 283 R HN 0.472 nan 8.270 nan 0.000 0.435 284 Q N -0.013 119.729 119.800 -0.097 0.000 2.123 284 Q HA -0.119 4.221 4.340 0.000 0.000 0.199 284 Q C 2.156 178.123 176.000 -0.054 0.000 0.966 284 Q CA 1.000 56.767 55.803 -0.060 0.000 0.845 284 Q CB -0.084 28.623 28.738 -0.051 0.000 0.907 284 Q HN 0.226 nan 8.270 nan 0.000 0.439 285 R N 0.733 121.189 120.500 -0.074 0.000 2.094 285 R HA -0.233 4.107 4.340 0.000 0.000 0.239 285 R C 2.190 178.459 176.300 -0.051 0.000 1.137 285 R CA 1.630 57.690 56.100 -0.068 0.000 0.943 285 R CB -0.366 29.880 30.300 -0.089 0.000 0.850 285 R HN 0.263 nan 8.270 nan 0.000 0.433 286 A N 0.679 123.467 122.820 -0.053 0.000 1.908 286 A HA -0.180 4.140 4.320 0.000 0.000 0.218 286 A C 2.195 179.765 177.584 -0.023 0.000 1.181 286 A CA 1.771 53.786 52.037 -0.036 0.000 0.627 286 A CB -0.560 18.418 19.000 -0.037 0.000 0.818 286 A HN 0.411 nan 8.150 nan 0.000 0.445 287 I N -0.503 120.053 120.570 -0.023 0.000 2.202 287 I HA -0.232 3.938 4.170 0.000 0.000 0.242 287 I C 2.992 179.107 176.117 -0.004 0.000 1.091 287 I CA 1.005 62.299 61.300 -0.009 0.000 1.368 287 I CB -0.365 37.632 38.000 -0.004 0.000 1.058 287 I HN 0.348 nan 8.210 nan 0.000 0.410 288 A N 0.788 123.603 122.820 -0.009 0.000 1.877 288 A HA -0.190 4.130 4.320 0.000 0.000 0.216 288 A C 2.536 180.116 177.584 -0.007 0.000 1.186 288 A CA 1.965 53.998 52.037 -0.006 0.000 0.620 288 A CB -0.945 18.046 19.000 -0.015 0.000 0.822 288 A HN 0.431 nan 8.150 nan 0.000 0.443 289 A N -0.215 122.598 122.820 -0.012 0.000 1.933 289 A HA 0.146 4.466 4.320 0.000 0.000 0.218 289 A C 2.478 180.067 177.584 0.008 0.000 1.175 289 A CA 2.094 54.129 52.037 -0.003 0.000 0.628 289 A CB -0.963 18.032 19.000 -0.008 0.000 0.814 289 A HN 1.096 nan 8.150 nan 0.000 0.444 290 A N -0.360 122.462 122.820 0.004 0.000 1.972 290 A HA 0.221 4.541 4.320 0.000 0.000 0.219 290 A C 2.255 179.847 177.584 0.014 0.000 1.169 290 A CA 1.767 53.809 52.037 0.008 0.000 0.635 290 A CB -0.713 18.290 19.000 0.004 0.000 0.810 290 A HN 1.101 nan 8.150 nan 0.000 0.446 291 A N -1.386 121.442 122.820 0.013 0.000 2.238 291 A HA 0.416 4.736 4.320 0.000 0.000 0.208 291 A C 1.704 179.299 177.584 0.019 0.000 1.177 291 A CA 1.033 53.081 52.037 0.017 0.000 0.804 291 A CB -1.130 17.881 19.000 0.019 0.000 0.823 291 A HN 1.823 nan 8.150 nan 0.000 0.482 292 G N -0.486 108.326 108.800 0.020 0.000 2.321 292 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 292 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 292 G C 0.141 175.039 174.900 -0.003 0.000 1.018 292 G CA 0.733 45.844 45.100 0.020 0.000 0.855 292 G HN 0.481 nan 8.290 nan 0.000 0.507 293 M N 0.303 119.900 119.600 -0.004 0.000 2.185 293 M HA 0.406 4.886 4.480 0.000 0.000 0.357 293 M C 1.195 177.474 176.300 -0.034 0.000 1.260 293 M CA -0.529 54.766 55.300 -0.009 0.000 1.124 293 M CB 1.327 33.928 32.600 0.002 0.000 1.600 293 M HN 0.347 nan 8.290 nan 0.000 0.467 294 V N 2.272 122.161 119.914 -0.041 0.000 3.051 294 V HA 0.471 4.591 4.120 0.000 0.000 0.306 294 V C -0.290 175.767 176.094 -0.063 0.000 1.083 294 V CA -0.505 61.745 62.300 -0.083 0.000 1.104 294 V CB 0.894 32.658 31.823 -0.098 0.000 1.027 294 V HN 0.918 nan 8.190 nan 0.000 0.483 295 M N 3.277 122.812 119.600 -0.108 0.000 2.326 295 M HA 0.440 4.920 4.480 0.000 0.000 0.292 295 M C -0.544 175.680 176.300 -0.126 0.000 1.081 295 M CA -0.159 55.092 55.300 -0.083 0.000 0.919 295 M CB 2.306 34.857 32.600 -0.081 0.000 1.634 295 M HN 0.815 nan 8.290 nan 0.000 0.451 296 S N 2.210 117.868 115.700 -0.071 0.000 2.437 296 S HA 0.653 5.123 4.470 0.000 0.000 0.305 296 S C -0.886 173.686 174.600 -0.046 0.000 1.109 296 S CA -0.638 57.518 58.200 -0.074 0.000 1.099 296 S CB 0.788 64.009 63.200 0.034 0.000 1.004 296 S HN 0.493 nan 8.310 nan 0.000 0.475 297 V N 6.736 126.612 119.914 -0.064 0.000 2.333 297 V HA 0.468 4.588 4.120 0.000 0.000 0.274 297 V C 0.198 176.274 176.094 -0.030 0.000 1.028 297 V CA -0.267 61.999 62.300 -0.057 0.000 0.851 297 V CB 0.708 32.481 31.823 -0.083 0.000 1.000 297 V HN 0.894 nan 8.190 nan 0.000 0.456 298 Q N 2.542 122.331 119.800 -0.018 0.000 2.943 298 Q HA 0.605 4.945 4.340 0.000 0.000 0.328 298 Q C -1.431 174.565 176.000 -0.006 0.000 0.934 298 Q CA -0.927 54.875 55.803 -0.002 0.000 0.782 298 Q CB 2.508 31.241 28.738 -0.008 0.000 1.470 298 Q HN 0.650 nan 8.270 nan 0.000 0.503 299 D N -1.045 119.347 120.400 -0.013 0.000 2.610 299 D HA 0.222 4.862 4.640 0.000 0.000 0.271 299 D C 0.393 176.645 176.300 -0.080 0.000 1.174 299 D CA 0.004 53.993 54.000 -0.020 0.000 0.949 299 D CB 1.867 42.669 40.800 0.004 0.000 1.430 299 D HN 0.583 nan 8.370 nan 0.000 0.467 300 T N -1.285 113.221 114.554 -0.081 0.000 2.622 300 T HA 0.057 4.407 4.350 0.000 0.000 0.266 300 T C 1.088 175.691 174.700 -0.161 0.000 1.047 300 T CA 1.190 63.176 62.100 -0.189 0.000 1.159 300 T CB -0.115 68.710 68.868 -0.073 0.000 0.863 300 T HN 0.306 nan 8.240 nan 0.000 0.422 301 V N -1.035 118.801 119.914 -0.129 0.000 3.234 301 V HA 0.625 4.745 4.120 0.000 0.000 0.280 301 V C -0.867 175.151 176.094 -0.127 0.000 1.580 301 V CA 0.022 62.201 62.300 -0.202 0.000 1.032 301 V CB 1.541 33.030 31.823 -0.555 0.000 1.203 301 V HN 1.094 nan 8.190 nan 0.000 0.459 302 G N 1.731 110.486 108.800 -0.076 0.000 2.342 302 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 302 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 302 G C -0.448 174.467 174.900 0.025 0.000 1.313 302 G CA 0.286 45.381 45.100 -0.008 0.000 0.830 302 G HN 1.774 nan 8.290 nan 0.000 0.506 303 S N -0.886 114.839 115.700 0.043 0.000 2.477 303 S HA 0.267 4.737 4.470 0.000 0.000 0.261 303 S C 1.391 176.037 174.600 0.077 0.000 1.197 303 S CA 0.533 58.756 58.200 0.039 0.000 1.015 303 S CB 0.467 63.679 63.200 0.021 0.000 1.077 303 S HN 0.541 nan 8.310 nan 0.000 0.505 304 Q N 0.040 119.878 119.800 0.064 0.000 2.291 304 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 304 Q C 1.896 177.979 176.000 0.139 0.000 0.970 304 Q CA 1.272 57.151 55.803 0.127 0.000 0.876 304 Q CB -0.630 28.148 28.738 0.067 0.000 0.935 304 Q HN 0.644 nan 8.270 nan 0.000 0.455 305 I N -0.523 120.091 120.570 0.074 0.000 2.133 305 I HA -0.289 3.881 4.170 0.000 0.000 0.238 305 I C 2.371 178.550 176.117 0.103 0.000 1.074 305 I CA 1.393 62.737 61.300 0.074 0.000 1.342 305 I CB -0.691 37.344 38.000 0.058 0.000 1.053 305 I HN 0.243 nan 8.210 nan 0.000 0.404 306 S N 1.252 117.016 115.700 0.106 0.000 2.359 306 S HA -0.278 4.192 4.470 0.000 0.000 0.224 306 S C 2.165 176.838 174.600 0.123 0.000 1.035 306 S CA 1.486 59.745 58.200 0.099 0.000 1.018 306 S CB -0.682 62.568 63.200 0.083 0.000 0.876 306 S HN 0.416 nan 8.310 nan 0.000 0.448 307 F N 2.487 122.443 119.950 0.011 0.000 2.202 307 F HA 0.048 4.575 4.527 0.000 0.000 0.301 307 F C 2.273 178.084 175.800 0.019 0.000 1.082 307 F CA 0.845 58.848 58.000 0.005 0.000 1.313 307 F CB -0.958 38.041 39.000 -0.001 0.000 1.024 307 F HN 0.318 nan 8.300 nan 0.000 0.495 308 A N 0.258 123.054 122.820 -0.041 0.000 1.873 308 A HA 0.032 4.352 4.320 0.000 0.000 0.215 308 A C 2.481 180.067 177.584 0.002 0.000 1.186 308 A CA 1.610 53.616 52.037 -0.052 0.000 0.616 308 A CB -1.534 17.517 19.000 0.086 0.000 0.823 308 A HN 0.446 nan 8.150 nan 0.000 0.442 309 A N 0.143 122.964 122.820 0.001 0.000 1.883 309 A HA -0.143 4.177 4.320 0.000 0.000 0.217 309 A C 2.123 179.658 177.584 -0.083 0.000 1.186 309 A CA 1.662 53.685 52.037 -0.023 0.000 0.624 309 A CB -0.733 18.260 19.000 -0.011 0.000 0.822 309 A HN 0.494 nan 8.150 nan 0.000 0.444 310 I N -0.960 119.540 120.570 -0.116 0.000 2.151 310 I HA -0.270 3.900 4.170 0.000 0.000 0.243 310 I C 2.448 178.422 176.117 -0.239 0.000 1.080 310 I CA 1.541 62.753 61.300 -0.147 0.000 1.339 310 I CB -0.289 37.655 38.000 -0.093 0.000 1.039 310 I HN 0.410 nan 8.210 nan 0.000 0.409 311 L N -0.070 120.888 121.223 -0.441 0.000 2.093 311 L HA -0.198 4.142 4.340 0.000 0.000 0.208 311 L C 2.580 179.223 176.870 -0.377 0.000 1.085 311 L CA 1.946 56.469 54.840 -0.528 0.000 0.755 311 L CB -0.932 40.582 42.059 -0.909 0.000 0.904 311 L HN 0.254 nan 8.230 nan 0.000 0.435 312 H N -0.685 118.236 119.070 -0.247 0.000 2.357 312 H HA -0.074 4.482 4.556 0.000 0.000 0.301 312 H C 2.315 177.540 175.328 -0.171 0.000 1.082 312 H CA 1.961 57.904 56.048 -0.175 0.000 1.342 312 H CB -0.027 29.651 29.762 -0.140 0.000 1.389 312 H HN 0.340 nan 8.280 nan 0.000 0.511 313 L N 0.202 121.376 121.223 -0.082 0.000 2.017 313 L HA -0.169 4.171 4.340 0.000 0.000 0.208 313 L C 2.951 179.745 176.870 -0.127 0.000 1.073 313 L CA 1.071 55.833 54.840 -0.131 0.000 0.745 313 L CB -0.513 41.452 42.059 -0.156 0.000 0.894 313 L HN 0.204 nan 8.230 nan 0.000 0.432 314 A N -0.602 122.135 122.820 -0.138 0.000 1.933 314 A HA -0.287 4.033 4.320 0.000 0.000 0.218 314 A C 2.192 179.700 177.584 -0.128 0.000 1.175 314 A CA 1.872 53.829 52.037 -0.133 0.000 0.628 314 A CB -0.519 18.397 19.000 -0.141 0.000 0.814 314 A HN 0.422 nan 8.150 nan 0.000 0.444 315 Q N 0.589 120.303 119.800 -0.143 0.000 2.291 315 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 315 Q C 1.745 177.692 176.000 -0.089 0.000 0.970 315 Q CA 1.745 57.471 55.803 -0.128 0.000 0.876 315 Q CB -0.285 28.352 28.738 -0.168 0.000 0.935 315 Q HN 0.710 nan 8.270 nan 0.000 0.455 316 S N -2.152 113.499 115.700 -0.081 0.000 2.572 316 S HA 0.217 4.687 4.470 0.000 0.000 0.228 316 S C 0.171 174.730 174.600 -0.069 0.000 0.963 316 S CA -0.462 57.700 58.200 -0.064 0.000 0.939 316 S CB 0.362 63.527 63.200 -0.057 0.000 0.804 316 S HN 0.062 nan 8.310 nan 0.000 0.480 317 T N 5.630 120.136 114.554 -0.079 0.000 2.845 317 T HA 0.440 4.790 4.350 0.000 0.000 0.288 317 T C -2.690 171.973 174.700 -0.061 0.000 0.980 317 T CA -1.335 60.720 62.100 -0.075 0.000 1.071 317 T CB 1.196 70.010 68.868 -0.091 0.000 0.941 317 T HN 0.202 nan 8.240 nan 0.000 0.487 318 P HA 0.211 nan 4.420 nan 0.000 0.268 318 P C 0.465 177.752 177.300 -0.023 0.000 1.204 318 P CA -0.383 62.704 63.100 -0.022 0.000 0.768 318 P CB 0.960 32.662 31.700 0.004 0.000 0.842 319 R N 2.115 122.605 120.500 -0.016 0.000 2.090 319 R HA -0.127 4.213 4.340 0.000 0.000 0.228 319 R C 2.150 178.439 176.300 -0.020 0.000 1.110 319 R CA 1.484 57.561 56.100 -0.038 0.000 0.973 319 R CB -1.972 28.309 30.300 -0.032 0.000 0.869 319 R HN 0.594 nan 8.270 nan 0.000 0.440 320 H N -0.277 118.747 119.070 -0.076 0.000 2.368 320 H HA -0.154 4.403 4.556 0.000 0.000 0.292 320 H C 1.297 176.574 175.328 -0.085 0.000 1.117 320 H CA 2.469 58.475 56.048 -0.068 0.000 1.231 320 H CB -0.038 29.694 29.762 -0.050 0.000 1.359 320 H HN 0.219 nan 8.280 nan 0.000 0.490 321 L N -0.873 120.288 121.223 -0.103 0.000 2.609 321 L HA 0.165 4.505 4.340 0.000 0.000 0.230 321 L C 0.166 176.920 176.870 -0.193 0.000 1.087 321 L CA -0.407 54.329 54.840 -0.173 0.000 0.874 321 L CB 0.418 42.428 42.059 -0.081 0.000 1.114 321 L HN 0.106 nan 8.230 nan 0.000 0.488 322 L N 1.272 122.385 121.223 -0.183 0.000 2.380 322 L HA 0.216 4.556 4.340 0.000 0.000 0.273 322 L C 0.097 176.755 176.870 -0.352 0.000 1.138 322 L CA 0.431 55.140 54.840 -0.218 0.000 0.832 322 L CB 0.278 42.236 42.059 -0.169 0.000 1.124 322 L HN 0.032 nan 8.230 nan 0.000 0.454 323 R N 4.442 124.666 120.500 -0.460 0.000 2.724 323 R HA 0.385 4.725 4.340 0.000 0.000 0.284 323 R C -1.003 174.950 176.300 -0.578 0.000 1.481 323 R CA -0.316 55.280 56.100 -0.841 0.000 1.652 323 R CB -0.201 29.145 30.300 -1.591 0.000 1.175 323 R HN 0.892 nan 8.270 nan 0.000 0.613 324 C N -0.373 118.722 119.300 -0.343 0.000 0.168 324 C HA -0.119 4.341 4.460 0.000 0.000 0.017 324 C C 0.618 175.544 174.990 -0.108 0.000 0.171 324 C CA -0.647 58.265 59.018 -0.175 0.000 0.499 324 C CB -0.788 26.894 27.740 -0.096 0.000 3.212 324 C HN 0.817 nan 8.230 nan 0.000 1.118 325 A N 1.712 124.501 122.820 -0.052 0.000 2.324 325 A HA 0.771 5.091 4.320 0.000 0.000 0.330 325 A C -0.595 177.038 177.584 0.081 0.000 1.165 325 A CA -0.453 51.581 52.037 -0.004 0.000 0.813 325 A CB 0.818 19.804 19.000 -0.024 0.000 1.197 325 A HN 1.815 nan 8.150 nan 0.000 0.484 326 L N 1.736 123.021 121.223 0.104 0.000 2.433 326 L HA 0.213 4.553 4.340 0.000 0.000 0.275 326 L C -0.138 176.889 176.870 0.262 0.000 1.128 326 L CA 0.116 55.042 54.840 0.143 0.000 0.875 326 L CB 0.354 42.462 42.059 0.082 0.000 1.171 326 L HN 0.626 nan 8.230 nan 0.000 0.463 327 D N 3.161 123.691 120.400 0.217 0.000 2.435 327 D HA 0.012 4.652 4.640 0.000 0.000 0.230 327 D C 1.254 177.510 176.300 -0.073 0.000 1.215 327 D CA 0.447 54.442 54.000 -0.007 0.000 0.947 327 D CB 0.903 41.682 40.800 -0.034 0.000 1.048 327 D HN 0.780 nan 8.370 nan 0.000 0.512 328 T N 1.094 115.604 114.554 -0.074 0.000 2.929 328 T HA -0.149 4.202 4.350 0.000 0.000 0.271 328 T C 1.743 176.381 174.700 -0.103 0.000 1.085 328 T CA 0.666 62.744 62.100 -0.038 0.000 1.125 328 T CB 0.008 68.908 68.868 0.054 0.000 0.874 328 T HN 0.317 nan 8.240 nan 0.000 0.494 329 R N 1.320 121.667 120.500 -0.254 0.000 2.152 329 R HA 0.179 4.519 4.340 0.000 0.000 0.232 329 R C 2.747 179.014 176.300 -0.056 0.000 1.117 329 R CA 1.137 57.130 56.100 -0.179 0.000 0.981 329 R CB -0.524 29.599 30.300 -0.295 0.000 0.870 329 R HN 0.528 nan 8.270 nan 0.000 0.451 330 A N 0.230 123.055 122.820 0.008 0.000 2.167 330 A HA -0.010 4.310 4.320 0.000 0.000 0.214 330 A C 1.868 179.488 177.584 0.061 0.000 1.151 330 A CA 0.844 52.937 52.037 0.093 0.000 0.735 330 A CB -0.157 18.976 19.000 0.223 0.000 0.802 330 A HN 0.187 nan 8.150 nan 0.000 0.467 331 M N -2.009 117.605 119.600 0.022 0.000 2.615 331 M HA 0.101 4.581 4.480 0.000 0.000 0.262 331 M C 0.986 177.317 176.300 0.052 0.000 1.198 331 M CA 0.724 56.032 55.300 0.014 0.000 1.165 331 M CB 0.406 32.974 32.600 -0.053 0.000 1.310 331 M HN 0.281 nan 8.290 nan 0.000 0.494 332 T N -1.269 113.310 114.554 0.041 0.000 2.926 332 T HA 0.276 4.626 4.350 0.000 0.000 0.289 332 T C 0.467 175.183 174.700 0.026 0.000 1.054 332 T CA -0.373 61.763 62.100 0.060 0.000 1.015 332 T CB 2.179 71.100 68.868 0.089 0.000 1.167 332 T HN -0.075 nan 8.240 nan 0.000 0.526 333 T N 1.321 115.889 114.554 0.023 0.000 3.015 333 T HA 0.478 4.828 4.350 0.000 0.000 0.250 333 T C 0.731 175.432 174.700 0.002 0.000 1.057 333 T CA 0.363 62.468 62.100 0.009 0.000 1.066 333 T CB -0.311 68.562 68.868 0.009 0.000 0.959 333 T HN 0.817 nan 8.240 nan 0.000 0.488 334 A N 1.947 124.771 122.820 0.007 0.000 2.498 334 A HA 0.298 4.618 4.320 0.000 0.000 0.239 334 A C -0.025 177.552 177.584 -0.012 0.000 1.068 334 A CA 0.100 52.137 52.037 -0.001 0.000 0.766 334 A CB 0.206 19.211 19.000 0.008 0.000 1.003 334 A HN 0.376 nan 8.150 nan 0.000 0.497 335 E N 3.137 123.324 120.200 -0.021 0.000 2.183 335 E HA 0.290 4.640 4.350 0.000 0.000 0.250 335 E C -0.158 176.412 176.600 -0.049 0.000 0.901 335 E CA -0.214 56.167 56.400 -0.031 0.000 0.741 335 E CB 0.978 30.660 29.700 -0.029 0.000 1.182 335 E HN 0.674 nan 8.360 nan 0.000 0.425 336 L N 0.323 121.509 121.223 -0.062 0.000 2.556 336 L HA 0.385 4.725 4.340 0.000 0.000 0.226 336 L C 0.749 177.523 176.870 -0.160 0.000 1.089 336 L CA 0.154 54.931 54.840 -0.106 0.000 0.864 336 L CB 0.347 42.347 42.059 -0.098 0.000 1.067 336 L HN 0.335 nan 8.230 nan 0.000 0.477 337 A N -0.027 122.721 122.820 -0.119 0.000 2.608 337 A HA 0.579 4.899 4.320 0.000 0.000 0.292 337 A C -1.322 176.223 177.584 -0.066 0.000 1.066 337 A CA -0.622 51.334 52.037 -0.134 0.000 0.676 337 A CB 1.192 20.088 19.000 -0.173 0.000 1.277 337 A HN 0.075 nan 8.150 nan 0.000 0.413 338 E N 0.218 120.385 120.200 -0.055 0.000 2.204 338 E HA 0.698 5.048 4.350 0.000 0.000 0.276 338 E C -1.116 175.488 176.600 0.006 0.000 0.974 338 E CA -0.457 55.931 56.400 -0.019 0.000 0.815 338 E CB 2.486 32.175 29.700 -0.020 0.000 1.119 338 E HN 0.526 nan 8.360 nan 0.000 0.393 339 I N 1.575 122.165 120.570 0.034 0.000 2.692 339 I HA 0.135 4.305 4.170 0.000 0.000 0.293 339 I C -1.578 174.575 176.117 0.060 0.000 1.200 339 I CA -0.655 60.682 61.300 0.061 0.000 1.036 339 I CB 2.118 40.185 38.000 0.111 0.000 1.258 339 I HN 0.465 nan 8.210 nan 0.000 0.421 340 D N 6.931 127.360 120.400 0.049 0.000 2.524 340 D HA 0.542 5.182 4.640 0.000 0.000 0.222 340 D C -0.301 176.019 176.300 0.033 0.000 1.142 340 D CA 0.118 54.138 54.000 0.034 0.000 0.973 340 D CB 0.691 41.505 40.800 0.023 0.000 1.025 340 D HN 0.569 nan 8.370 nan 0.000 0.519 341 A N 3.998 126.852 122.820 0.056 0.000 3.339 341 A HA 0.300 4.620 4.320 0.000 0.000 0.219 341 A C -2.519 175.108 177.584 0.072 0.000 0.974 341 A CA -0.835 51.247 52.037 0.076 0.000 1.050 341 A CB 0.337 19.433 19.000 0.161 0.000 1.271 341 A HN 0.275 nan 8.150 nan 0.000 0.565 342 P HA 0.275 nan 4.420 nan 0.000 0.269 342 P C -0.483 176.799 177.300 -0.031 0.000 1.209 342 P CA -0.023 63.071 63.100 -0.010 0.000 0.776 342 P CB 0.783 32.474 31.700 -0.015 0.000 0.876 343 L N 4.255 125.435 121.223 -0.071 0.000 2.433 343 L HA 0.246 4.586 4.340 0.000 0.000 0.275 343 L C 1.322 178.145 176.870 -0.078 0.000 1.128 343 L CA 0.962 55.736 54.840 -0.111 0.000 0.875 343 L CB -0.694 41.243 42.059 -0.202 0.000 1.171 343 L HN 0.545 nan 8.230 nan 0.000 0.463 344 R N 1.309 121.769 120.500 -0.066 0.000 2.687 344 R HA 0.441 4.781 4.340 0.000 0.000 0.265 344 R C -1.282 174.992 176.300 -0.044 0.000 1.048 344 R CA -0.897 55.174 56.100 -0.048 0.000 0.884 344 R CB 1.047 31.327 30.300 -0.033 0.000 1.258 344 R HN 0.400 nan 8.270 nan 0.000 0.469 345 D N 0.486 120.865 120.400 -0.035 0.000 2.981 345 D HA -0.175 4.465 4.640 0.000 0.000 0.223 345 D C 0.845 177.123 176.300 -0.036 0.000 1.151 345 D CA 2.070 56.052 54.000 -0.030 0.000 0.827 345 D CB -1.362 39.422 40.800 -0.027 0.000 1.101 345 D HN 1.208 nan 8.370 nan 0.000 0.426 346 G N -1.609 107.165 108.800 -0.044 0.000 2.316 346 G HA2 0.186 4.146 3.960 0.000 0.000 0.203 346 G HA3 0.186 4.146 3.960 0.000 0.000 0.203 346 G C 0.606 175.461 174.900 -0.075 0.000 0.999 346 G CA 0.635 45.706 45.100 -0.049 0.000 0.649 346 G HN 1.457 nan 8.290 nan 0.000 0.489 347 G N -0.840 107.908 108.800 -0.087 0.000 2.356 347 G HA2 0.665 4.625 3.960 0.000 0.000 0.281 347 G HA3 0.665 4.625 3.960 0.000 0.000 0.281 347 G C -0.942 173.905 174.900 -0.088 0.000 1.246 347 G CA 0.893 45.926 45.100 -0.112 0.000 0.889 347 G HN 1.821 nan 8.290 nan 0.000 0.486 348 A N -0.157 122.624 122.820 -0.066 0.000 2.288 348 A HA 0.795 5.115 4.320 0.000 0.000 0.320 348 A C 0.087 177.638 177.584 -0.055 0.000 1.217 348 A CA -0.107 51.917 52.037 -0.021 0.000 0.840 348 A CB 1.096 20.157 19.000 0.101 0.000 1.179 348 A HN 1.136 nan 8.150 nan 0.000 0.504 349 S N 1.352 117.015 115.700 -0.062 0.000 2.480 349 S HA 0.571 5.041 4.470 0.000 0.000 0.286 349 S C 0.605 175.121 174.600 -0.140 0.000 1.180 349 S CA -0.202 57.941 58.200 -0.095 0.000 1.075 349 S CB 1.258 64.416 63.200 -0.069 0.000 0.996 349 S HN 1.205 nan 8.310 nan 0.000 0.487 350 A N 5.389 128.071 122.820 -0.230 0.000 2.498 350 A HA 0.422 4.742 4.320 0.000 0.000 0.239 350 A C -2.050 175.406 177.584 -0.214 0.000 1.068 350 A CA -1.052 50.754 52.037 -0.386 0.000 0.766 350 A CB -0.515 18.091 19.000 -0.657 0.000 1.003 350 A HN 0.548 nan 8.150 nan 0.000 0.497 351 P HA 0.032 nan 4.420 nan 0.000 0.267 351 P C 0.653 177.988 177.300 0.059 0.000 1.200 351 P CA 0.294 63.393 63.100 -0.001 0.000 0.772 351 P CB 0.805 32.544 31.700 0.065 0.000 0.855 352 S N -0.309 115.418 115.700 0.045 0.000 2.562 352 S HA 0.000 4.470 4.470 0.000 0.000 0.221 352 S C 0.465 175.102 174.600 0.062 0.000 0.975 352 S CA -0.148 58.083 58.200 0.051 0.000 0.918 352 S CB -0.462 62.755 63.200 0.027 0.000 0.772 352 S HN 0.370 nan 8.310 nan 0.000 0.531 353 D N 3.564 124.006 120.400 0.070 0.000 2.357 353 D HA 0.311 4.951 4.640 0.000 0.000 0.242 353 D C -2.641 173.694 176.300 0.059 0.000 1.153 353 D CA -1.460 52.576 54.000 0.059 0.000 0.918 353 D CB 0.343 41.177 40.800 0.057 0.000 1.181 353 D HN 0.171 nan 8.370 nan 0.000 0.435 354 P HA 0.204 nan 4.420 nan 0.000 0.272 354 P C 0.618 177.928 177.300 0.016 0.000 1.223 354 P CA 0.152 63.269 63.100 0.029 0.000 0.784 354 P CB 0.631 32.349 31.700 0.030 0.000 0.923 355 G N 1.017 109.811 108.800 -0.011 0.000 2.539 355 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 355 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 355 G C 0.717 175.519 174.900 -0.162 0.000 1.233 355 G CA 0.078 45.158 45.100 -0.033 0.000 0.936 355 G HN 0.463 nan 8.290 nan 0.000 0.571 356 L N 1.585 122.751 121.223 -0.095 0.000 2.291 356 L HA 0.299 4.639 4.340 0.000 0.000 0.214 356 L C 2.449 179.351 176.870 0.054 0.000 1.120 356 L CA 1.399 56.163 54.840 -0.127 0.000 0.799 356 L CB -0.597 41.480 42.059 0.028 0.000 0.925 356 L HN 2.209 nan 8.230 nan 0.000 0.446 357 G N 0.419 109.260 108.800 0.068 0.000 2.132 357 G HA2 -0.240 3.720 3.960 0.000 0.000 0.228 357 G HA3 -0.240 3.720 3.960 0.000 0.000 0.228 357 G C -0.074 174.874 174.900 0.080 0.000 1.000 357 G CA -0.315 44.846 45.100 0.101 0.000 0.693 357 G HN 0.181 nan 8.290 nan 0.000 0.515 358 L N -0.183 121.078 121.223 0.064 0.000 2.334 358 L HA 0.664 5.004 4.340 0.000 0.000 0.275 358 L C 0.873 177.736 176.870 -0.012 0.000 1.036 358 L CA -0.978 53.872 54.840 0.015 0.000 0.807 358 L CB 1.322 43.367 42.059 -0.024 0.000 1.231 358 L HN 0.103 nan 8.230 nan 0.000 0.438 359 R N 2.371 122.844 120.500 -0.045 0.000 2.272 359 R HA 0.413 4.753 4.340 0.000 0.000 0.323 359 R C -1.058 175.156 176.300 -0.143 0.000 1.002 359 R CA -0.636 55.429 56.100 -0.058 0.000 0.900 359 R CB 1.340 31.624 30.300 -0.026 0.000 1.151 359 R HN 0.289 nan 8.270 nan 0.000 0.507 360 V N 3.224 122.985 119.914 -0.254 0.000 2.614 360 V HA 0.031 4.151 4.120 0.000 0.000 0.291 360 V C 0.368 176.287 176.094 -0.291 0.000 1.049 360 V CA -0.495 61.536 62.300 -0.448 0.000 1.038 360 V CB 1.001 32.187 31.823 -1.062 0.000 0.980 360 V HN 0.648 nan 8.190 nan 0.000 0.481 361 N N 4.426 122.969 118.700 -0.261 0.000 2.868 361 N HA 0.212 4.952 4.740 0.000 0.000 0.252 361 N C 1.035 176.439 175.510 -0.176 0.000 1.130 361 N CA -0.125 52.825 53.050 -0.166 0.000 1.026 361 N CB 0.377 38.793 38.487 -0.119 0.000 1.335 361 N HN 0.466 nan 8.380 nan 0.000 0.516 362 R N 0.581 120.996 120.500 -0.142 0.000 2.127 362 R HA -0.116 4.224 4.340 0.000 0.000 0.238 362 R C 0.661 176.927 176.300 -0.057 0.000 1.134 362 R CA 1.358 57.400 56.100 -0.096 0.000 0.975 362 R CB 0.214 30.523 30.300 0.014 0.000 0.865 362 R HN 0.357 nan 8.270 nan 0.000 0.447 363 D N -0.221 120.155 120.400 -0.041 0.000 2.144 363 D HA -0.136 4.504 4.640 0.000 0.000 0.199 363 D C 1.561 177.844 176.300 -0.029 0.000 0.984 363 D CA 1.540 55.528 54.000 -0.020 0.000 0.834 363 D CB -0.212 40.579 40.800 -0.014 0.000 0.955 363 D HN 0.327 nan 8.370 nan 0.000 0.465 364 A N 0.102 122.889 122.820 -0.055 0.000 2.121 364 A HA -0.019 4.301 4.320 0.000 0.000 0.218 364 A C 2.165 179.720 177.584 -0.048 0.000 1.154 364 A CA 0.542 52.549 52.037 -0.051 0.000 0.679 364 A CB -0.407 18.553 19.000 -0.066 0.000 0.795 364 A HN 0.217 nan 8.150 nan 0.000 0.458 365 L N -1.425 119.753 121.223 -0.075 0.000 2.477 365 L HA 0.263 4.603 4.340 0.000 0.000 0.220 365 L C 1.362 178.253 176.870 0.035 0.000 1.106 365 L CA 0.355 55.148 54.840 -0.077 0.000 0.851 365 L CB -0.655 41.229 42.059 -0.292 0.000 0.994 365 L HN 0.574 nan 8.230 nan 0.000 0.462 366 G N 0.443 109.270 108.800 0.045 0.000 2.860 366 G HA2 -0.284 3.676 3.960 0.000 0.000 0.553 366 G HA3 -0.284 3.676 3.960 0.000 0.000 0.553 366 G C -0.037 174.953 174.900 0.151 0.000 1.439 366 G CA -0.213 44.939 45.100 0.085 0.000 0.879 366 G HN 0.102 nan 8.290 nan 0.000 0.545 367 T N 1.676 116.301 114.554 0.118 0.000 2.902 367 T HA 0.473 4.823 4.350 0.000 0.000 0.301 367 T C -1.497 173.286 174.700 0.139 0.000 1.012 367 T CA -0.153 62.020 62.100 0.121 0.000 1.151 367 T CB 0.115 69.021 68.868 0.063 0.000 0.946 367 T HN 0.576 nan 8.240 nan 0.000 0.542 368 P HA -0.018 nan 4.420 nan 0.000 0.263 368 P C 1.001 178.276 177.300 -0.042 0.000 1.175 368 P CA -0.086 62.981 63.100 -0.055 0.000 0.761 368 P CB 0.316 31.924 31.700 -0.152 0.000 0.794 369 V N -0.219 119.666 119.914 -0.048 0.000 3.129 369 V HA 0.125 4.245 4.120 0.000 0.000 0.259 369 V C 0.582 176.629 176.094 -0.079 0.000 1.116 369 V CA 1.306 63.587 62.300 -0.033 0.000 1.127 369 V CB -0.912 30.915 31.823 0.006 0.000 0.742 369 V HN 0.500 nan 8.190 nan 0.000 0.474 370 K N -0.481 119.840 120.400 -0.133 0.000 2.589 370 K HA 0.561 4.881 4.320 0.000 0.000 0.265 370 K C -1.186 175.230 176.600 -0.308 0.000 0.935 370 K CA 0.094 56.239 56.287 -0.236 0.000 0.850 370 K CB 1.745 34.107 32.500 -0.230 0.000 1.372 370 K HN 0.206 nan 8.250 nan 0.000 0.420 371 T N 3.325 117.602 114.554 -0.461 0.000 2.893 371 T HA 0.737 5.087 4.350 0.000 0.000 0.293 371 T C -1.012 173.343 174.700 -0.576 0.000 1.027 371 T CA -0.412 61.476 62.100 -0.355 0.000 0.988 371 T CB 0.422 69.177 68.868 -0.187 0.000 1.043 371 T HN 0.338 nan 8.240 nan 0.000 0.461 372 F N 0.000 119.919 119.950 -0.052 0.000 2.286 372 F HA 0.000 4.527 4.527 0.000 0.000 0.279 372 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 372 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574