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_E 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 0.000 176.850 176.870 -0.033 0.000 1.165 1 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 K N 5.142 125.524 120.400 -0.030 0.000 2.468 2 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 2 K C -0.959 175.623 176.600 -0.030 0.000 0.932 2 K CA -0.788 55.481 56.287 -0.029 0.000 0.794 2 K CB 2.452 34.938 32.500 -0.023 0.000 1.241 2 K HN 0.508 nan 8.250 nan 0.000 0.428 3 I N 2.379 122.930 120.570 -0.032 0.000 2.618 3 I HA -0.075 4.095 4.170 -0.000 0.000 0.284 3 I C 1.384 177.488 176.117 -0.022 0.000 1.146 3 I CA 0.616 61.898 61.300 -0.030 0.000 1.425 3 I CB 0.735 38.715 38.000 -0.032 0.000 1.383 3 I HN 0.858 nan 8.210 nan 0.000 0.562 4 T N 2.587 117.130 114.554 -0.019 0.000 2.964 4 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 4 T C 0.594 175.294 174.700 0.001 0.000 0.982 4 T CA -0.325 61.770 62.100 -0.009 0.000 0.959 4 T CB 0.438 69.299 68.868 -0.011 0.000 1.141 4 T HN 0.577 nan 8.240 nan 0.000 0.494 5 R N 0.031 120.529 120.500 -0.004 0.000 2.604 5 R HA 0.695 5.035 4.340 -0.000 0.000 0.270 5 R C -2.218 174.084 176.300 0.004 0.000 1.052 5 R CA -0.789 55.316 56.100 0.009 0.000 0.902 5 R CB 1.705 32.000 30.300 -0.008 0.000 1.233 5 R HN 0.274 nan 8.270 nan 0.000 0.455 6 I N 2.935 123.539 120.570 0.056 0.000 2.499 6 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 6 I C -1.204 174.962 176.117 0.083 0.000 1.048 6 I CA -0.811 60.527 61.300 0.064 0.000 1.062 6 I CB 2.281 40.342 38.000 0.103 0.000 1.238 6 I HN 0.446 nan 8.210 nan 0.000 0.426 7 D N 6.826 127.226 120.400 0.001 0.000 2.375 7 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 7 D C -0.610 175.633 176.300 -0.095 0.000 1.061 7 D CA -0.087 53.860 54.000 -0.087 0.000 0.834 7 D CB 2.464 43.203 40.800 -0.103 0.000 1.247 7 D HN 0.227 nan 8.370 nan 0.000 0.489 8 I N 2.994 123.471 120.570 -0.155 0.000 2.362 8 I HA 0.210 4.379 4.170 -0.000 0.000 0.289 8 I C 0.067 176.078 176.117 -0.176 0.000 0.994 8 I CA -0.519 60.758 61.300 -0.037 0.000 1.158 8 I CB 1.063 39.107 38.000 0.075 0.000 1.315 8 I HN 0.201 nan 8.210 nan 0.000 0.451 9 H N 5.720 124.860 119.070 0.117 0.000 2.616 9 H HA 0.587 5.143 4.556 -0.000 0.000 0.353 9 H C -0.766 174.620 175.328 0.097 0.000 1.170 9 H CA -0.971 55.145 56.048 0.112 0.000 1.212 9 H CB 2.428 32.285 29.762 0.158 0.000 1.653 9 H HN 0.442 nan 8.280 nan 0.000 0.537 10 R N 1.075 121.693 120.500 0.197 0.000 2.561 10 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 10 R C -1.421 174.951 176.300 0.120 0.000 0.969 10 R CA -0.410 55.771 56.100 0.134 0.000 0.879 10 R CB 1.965 32.319 30.300 0.091 0.000 1.178 10 R HN 0.704 nan 8.270 nan 0.000 0.445 11 T N 1.960 116.576 114.554 0.104 0.000 2.956 11 T HA 0.171 4.521 4.350 -0.000 0.000 0.312 11 T C -1.691 173.053 174.700 0.074 0.000 1.151 11 T CA -0.677 61.472 62.100 0.081 0.000 1.024 11 T CB 1.551 70.462 68.868 0.072 0.000 1.140 11 T HN 0.724 nan 8.240 nan 0.000 0.473 12 D N 2.640 123.076 120.400 0.059 0.000 2.256 12 D HA 0.513 5.153 4.640 -0.000 0.000 0.250 12 D C -0.498 175.837 176.300 0.058 0.000 1.093 12 D CA -0.357 53.677 54.000 0.055 0.000 0.882 12 D CB 0.601 41.423 40.800 0.035 0.000 1.185 12 D HN 0.400 nan 8.370 nan 0.000 0.437 13 L N 5.170 126.442 121.223 0.081 0.000 2.318 13 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 13 L C -2.247 174.666 176.870 0.072 0.000 1.008 13 L CA -2.113 52.785 54.840 0.097 0.000 0.846 13 L CB 1.516 43.668 42.059 0.155 0.000 1.220 13 L HN 0.296 nan 8.230 nan 0.000 0.423 14 P HA 0.059 nan 4.420 nan 0.000 0.271 14 P C -0.083 177.226 177.300 0.015 0.000 1.218 14 P CA -0.291 62.807 63.100 -0.003 0.000 0.780 14 P CB 0.806 32.513 31.700 0.012 0.000 0.901 15 V N 3.666 123.554 119.914 -0.043 0.000 2.673 15 V HA -0.020 4.100 4.120 -0.000 0.000 0.303 15 V C 1.243 177.381 176.094 0.074 0.000 1.046 15 V CA 0.254 62.570 62.300 0.027 0.000 1.126 15 V CB -0.277 31.532 31.823 -0.022 0.000 0.934 15 V HN 0.474 nan 8.190 nan 0.000 0.487 16 R N 3.680 124.243 120.500 0.105 0.000 2.242 16 R HA 0.510 4.850 4.340 -0.000 0.000 0.334 16 R C 0.619 176.975 176.300 0.094 0.000 1.071 16 R CA 0.944 57.094 56.100 0.083 0.000 0.922 16 R CB -0.112 30.234 30.300 0.076 0.000 1.023 16 R HN 1.111 nan 8.270 nan 0.000 0.458 17 G N 2.424 111.265 108.800 0.069 0.000 2.451 17 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.208 17 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.208 17 G C -0.120 174.823 174.900 0.072 0.000 1.248 17 G CA -0.636 44.504 45.100 0.067 0.000 0.989 17 G HN 0.869 nan 8.290 nan 0.000 0.559 18 G N -1.361 107.480 108.800 0.068 0.000 2.547 18 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 18 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 18 G C 0.657 175.596 174.900 0.065 0.000 1.211 18 G CA 0.602 45.741 45.100 0.065 0.000 0.950 18 G HN 1.939 nan 8.290 nan 0.000 0.504 19 V N -0.095 119.840 119.914 0.034 0.000 2.790 19 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 19 V C -0.393 175.719 176.094 0.029 0.000 1.142 19 V CA 0.195 62.449 62.300 -0.077 0.000 1.282 19 V CB -0.059 31.674 31.823 -0.149 0.000 0.877 19 V HN 0.539 nan 8.190 nan 0.000 0.504 20 Y N 7.744 128.032 120.300 -0.021 0.000 2.313 20 Y HA 0.574 5.124 4.550 -0.000 0.000 0.332 20 Y C 0.588 176.613 175.900 0.209 0.000 1.071 20 Y CA -0.499 57.676 58.100 0.125 0.000 1.169 20 Y CB 0.654 39.246 38.460 0.220 0.000 1.192 20 Y HN 0.651 nan 8.280 nan 0.000 0.487 21 R N 7.031 127.424 120.500 -0.179 0.000 2.494 21 R HA 0.563 4.903 4.340 -0.000 0.000 0.305 21 R C -1.372 174.941 176.300 0.022 0.000 0.959 21 R CA -0.786 55.322 56.100 0.013 0.000 0.864 21 R CB 1.655 31.926 30.300 -0.048 0.000 1.159 21 R HN 0.664 nan 8.270 nan 0.000 0.446 22 L N 1.161 122.530 121.223 0.242 0.000 2.313 22 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 22 L C 0.670 177.617 176.870 0.128 0.000 1.010 22 L CA -1.029 53.933 54.840 0.204 0.000 0.814 22 L CB 1.992 44.263 42.059 0.354 0.000 1.304 22 L HN 0.743 nan 8.230 nan 0.000 0.441 23 S N -0.098 115.649 115.700 0.079 0.000 2.542 23 S HA 0.156 4.626 4.470 -0.000 0.000 0.287 23 S C 1.011 175.648 174.600 0.063 0.000 1.315 23 S CA 0.193 58.419 58.200 0.043 0.000 1.037 23 S CB 0.541 63.745 63.200 0.007 0.000 0.822 23 S HN 1.200 nan 8.310 nan 0.000 0.513 24 G N 1.052 109.873 108.800 0.035 0.000 2.147 24 G HA2 0.202 4.162 3.960 -0.000 0.000 0.244 24 G HA3 0.202 4.162 3.960 -0.000 0.000 0.244 24 G C 1.199 176.122 174.900 0.039 0.000 1.005 24 G CA 0.527 45.648 45.100 0.035 0.000 0.713 24 G HN 2.519 nan 8.290 nan 0.000 0.515 25 G N -1.415 107.407 108.800 0.037 0.000 2.153 25 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 25 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 25 G C 0.400 175.309 174.900 0.015 0.000 0.994 25 G CA 0.978 46.092 45.100 0.023 0.000 0.698 25 G HN 1.028 nan 8.290 nan 0.000 0.521 26 R N 0.431 120.963 120.500 0.053 0.000 2.340 26 R HA 0.557 4.897 4.340 -0.000 0.000 0.300 26 R C 0.107 176.391 176.300 -0.027 0.000 1.069 26 R CA 0.118 56.228 56.100 0.018 0.000 0.984 26 R CB 0.705 31.135 30.300 0.217 0.000 1.003 26 R HN 0.496 nan 8.270 nan 0.000 0.459 27 E N 1.697 121.697 120.200 -0.334 0.000 2.340 27 E HA 0.352 4.702 4.350 -0.000 0.000 0.273 27 E C -1.556 174.642 176.600 -0.671 0.000 0.891 27 E CA -0.756 55.470 56.400 -0.290 0.000 0.757 27 E CB 2.123 31.728 29.700 -0.158 0.000 1.231 27 E HN 0.387 nan 8.360 nan 0.000 0.439 28 Y N 0.407 120.592 120.300 -0.191 0.000 2.457 28 Y HA 0.339 4.889 4.550 -0.000 0.000 0.343 28 Y C 0.512 176.087 175.900 -0.541 0.000 0.994 28 Y CA -0.672 57.245 58.100 -0.305 0.000 1.031 28 Y CB 1.633 39.942 38.460 -0.252 0.000 1.246 28 Y HN 0.625 nan 8.280 nan 0.000 0.449 29 H N 0.434 119.421 119.070 -0.139 0.000 3.205 29 H HA 0.304 4.860 4.556 -0.000 0.000 0.252 29 H C -0.015 175.151 175.328 -0.270 0.000 1.015 29 H CA 0.623 56.581 56.048 -0.150 0.000 1.192 29 H CB 1.372 31.077 29.762 -0.095 0.000 1.474 29 H HN 0.561 nan 8.280 nan 0.000 0.484 30 S N -0.424 115.056 115.700 -0.367 0.000 2.627 30 S HA 0.479 4.949 4.470 -0.000 0.000 0.268 30 S C -1.906 172.322 174.600 -0.620 0.000 1.130 30 S CA -0.954 56.963 58.200 -0.472 0.000 0.819 30 S CB 1.610 64.722 63.200 -0.145 0.000 1.100 30 S HN 0.109 nan 8.310 nan 0.000 0.465 31 Y N 0.275 120.552 120.300 -0.038 0.000 2.462 31 Y HA 0.601 5.151 4.550 -0.000 0.000 0.346 31 Y C -0.466 175.429 175.900 -0.008 0.000 0.976 31 Y CA -0.840 57.225 58.100 -0.058 0.000 1.044 31 Y CB 1.419 39.798 38.460 -0.135 0.000 1.230 31 Y HN 0.764 nan 8.280 nan 0.000 0.455 32 D N 2.358 122.857 120.400 0.164 0.000 2.380 32 D HA 0.478 5.118 4.640 -0.000 0.000 0.230 32 D C -0.743 175.626 176.300 0.115 0.000 1.154 32 D CA -0.019 54.052 54.000 0.117 0.000 0.859 32 D CB 0.759 41.621 40.800 0.104 0.000 1.045 32 D HN 0.685 nan 8.370 nan 0.000 0.495 33 A N 3.217 126.101 122.820 0.107 0.000 2.303 33 A HA 0.655 4.974 4.320 -0.000 0.000 0.317 33 A C -0.028 177.620 177.584 0.108 0.000 1.149 33 A CA -0.554 51.544 52.037 0.101 0.000 0.822 33 A CB 1.032 20.088 19.000 0.094 0.000 1.131 33 A HN 0.485 nan 8.150 nan 0.000 0.493 34 T N 2.085 116.706 114.554 0.113 0.000 2.786 34 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 34 T C -0.694 174.105 174.700 0.165 0.000 0.992 34 T CA 0.116 62.296 62.100 0.133 0.000 0.954 34 T CB 0.383 69.316 68.868 0.110 0.000 0.934 34 T HN 0.389 nan 8.240 nan 0.000 0.440 35 I N 3.051 123.757 120.570 0.227 0.000 2.509 35 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 35 I C -0.462 175.891 176.117 0.393 0.000 1.020 35 I CA -0.800 60.671 61.300 0.286 0.000 1.088 35 I CB 2.063 40.220 38.000 0.261 0.000 1.267 35 I HN 0.306 nan 8.210 nan 0.000 0.430 36 V N 4.157 124.278 119.914 0.345 0.000 2.604 36 V HA 0.660 4.780 4.120 -0.000 0.000 0.305 36 V C -0.308 175.848 176.094 0.104 0.000 1.043 36 V CA -0.625 61.824 62.300 0.248 0.000 0.888 36 V CB 2.115 34.025 31.823 0.144 0.000 0.995 36 V HN 0.835 nan 8.190 nan 0.000 0.429 37 S N 4.986 120.591 115.700 -0.158 0.000 2.472 37 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 37 S C -0.858 173.536 174.600 -0.343 0.000 1.099 37 S CA -0.679 57.099 58.200 -0.704 0.000 1.077 37 S CB 1.568 63.995 63.200 -1.288 0.000 1.031 37 S HN 0.504 nan 8.310 nan 0.000 0.487 38 I N 1.770 122.146 120.570 -0.323 0.000 2.474 38 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 38 I C -0.157 175.855 176.117 -0.175 0.000 1.005 38 I CA -0.527 60.672 61.300 -0.168 0.000 1.113 38 I CB 2.090 40.035 38.000 -0.092 0.000 1.289 38 I HN 0.701 nan 8.210 nan 0.000 0.436 39 E N 3.377 123.509 120.200 -0.113 0.000 2.238 39 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 39 E C -0.700 175.868 176.600 -0.053 0.000 0.887 39 E CA -0.651 55.697 56.400 -0.086 0.000 0.769 39 E CB 2.482 32.138 29.700 -0.074 0.000 1.187 39 E HN 0.668 nan 8.360 nan 0.000 0.416 40 T N -1.471 113.057 114.554 -0.042 0.000 2.897 40 T HA 0.107 4.457 4.350 -0.000 0.000 0.278 40 T C 0.923 175.609 174.700 -0.022 0.000 0.981 40 T CA -0.658 61.423 62.100 -0.031 0.000 0.973 40 T CB 0.951 69.801 68.868 -0.030 0.000 1.092 40 T HN 0.489 nan 8.240 nan 0.000 0.543 41 D N 0.102 120.490 120.400 -0.019 0.000 2.219 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 41 D C 1.810 178.103 176.300 -0.011 0.000 0.970 41 D CA 1.621 55.612 54.000 -0.014 0.000 0.851 41 D CB -1.110 39.681 40.800 -0.014 0.000 0.943 41 D HN 0.733 nan 8.370 nan 0.000 0.488 42 T N -4.294 110.253 114.554 -0.012 0.000 3.148 42 T HA 0.370 4.719 4.350 -0.000 0.000 0.253 42 T C 1.679 176.376 174.700 -0.005 0.000 1.134 42 T CA 0.416 62.511 62.100 -0.008 0.000 1.051 42 T CB -0.227 68.635 68.868 -0.010 0.000 0.959 42 T HN 0.423 nan 8.240 nan 0.000 0.525 43 G N 1.057 109.853 108.800 -0.006 0.000 2.132 43 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.234 43 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.234 43 G C -0.138 174.763 174.900 0.002 0.000 0.989 43 G CA -0.012 45.087 45.100 -0.001 0.000 0.676 43 G HN 0.625 nan 8.290 nan 0.000 0.522 44 L N 1.148 122.368 121.223 -0.004 0.000 2.326 44 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 44 L C 0.586 177.444 176.870 -0.021 0.000 1.092 44 L CA -0.268 54.572 54.840 -0.000 0.000 0.810 44 L CB 1.414 43.472 42.059 -0.002 0.000 1.153 44 L HN 0.101 nan 8.230 nan 0.000 0.439 45 T N 1.759 116.306 114.554 -0.010 0.000 2.794 45 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 45 T C 0.204 174.850 174.700 -0.089 0.000 0.987 45 T CA -0.541 61.505 62.100 -0.090 0.000 0.993 45 T CB 1.603 70.417 68.868 -0.089 0.000 0.939 45 T HN 0.746 nan 8.240 nan 0.000 0.449 46 G N 1.573 110.251 108.800 -0.203 0.000 2.432 46 G HA2 0.653 4.613 3.960 -0.000 0.000 0.331 46 G HA3 0.653 4.613 3.960 -0.000 0.000 0.331 46 G C -1.782 172.956 174.900 -0.270 0.000 1.170 46 G CA -0.791 44.250 45.100 -0.098 0.000 0.943 46 G HN 0.661 nan 8.290 nan 0.000 0.483 47 W N -0.365 120.969 121.300 0.057 0.000 2.819 47 W HA 0.661 5.321 4.660 -0.000 0.000 0.337 47 W C 0.219 176.779 176.519 0.068 0.000 1.077 47 W CA -0.545 56.836 57.345 0.060 0.000 1.226 47 W CB 3.025 32.509 29.460 0.041 0.000 1.419 47 W HN 0.841 nan 8.180 nan 0.000 0.502 48 G N 1.232 110.232 108.800 0.334 0.000 2.706 48 G HA2 0.565 4.525 3.960 -0.000 0.000 0.297 48 G HA3 0.565 4.525 3.960 -0.000 0.000 0.297 48 G C -2.143 172.889 174.900 0.221 0.000 1.403 48 G CA -0.720 44.517 45.100 0.228 0.000 0.954 48 G HN 0.396 nan 8.290 nan 0.000 0.500 49 E N -0.181 120.119 120.200 0.166 0.000 2.272 49 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 49 E C -1.373 175.296 176.600 0.115 0.000 0.877 49 E CA -0.763 55.722 56.400 0.142 0.000 0.755 49 E CB 2.100 31.869 29.700 0.115 0.000 1.192 49 E HN 0.410 nan 8.360 nan 0.000 0.422 50 S N 2.799 118.565 115.700 0.110 0.000 2.647 50 S HA 0.411 4.881 4.470 -0.000 0.000 0.300 50 S C -1.390 173.261 174.600 0.085 0.000 1.129 50 S CA -0.441 57.816 58.200 0.094 0.000 1.029 50 S CB 1.480 64.740 63.200 0.100 0.000 1.007 50 S HN 0.507 nan 8.310 nan 0.000 0.484 51 T N 5.111 119.705 114.554 0.067 0.000 3.008 51 T HA 0.570 4.920 4.350 -0.000 0.000 0.328 51 T C -3.068 171.664 174.700 0.052 0.000 1.020 51 T CA -1.743 60.392 62.100 0.057 0.000 1.043 51 T CB 0.926 69.820 68.868 0.044 0.000 1.010 51 T HN 0.356 nan 8.240 nan 0.000 0.466 52 P HA 0.111 nan 4.420 nan 0.000 0.265 52 P C -0.667 176.712 177.300 0.133 0.000 1.187 52 P CA -0.255 62.939 63.100 0.157 0.000 0.766 52 P CB 0.140 31.952 31.700 0.187 0.000 0.820 53 F N 3.806 123.753 119.950 -0.007 0.000 2.600 53 F HA 0.400 4.927 4.527 -0.000 0.000 0.345 53 F C 1.160 177.055 175.800 0.158 0.000 1.271 53 F CA 1.068 58.980 58.000 -0.146 0.000 1.138 53 F CB -0.969 37.752 39.000 -0.465 0.000 1.449 53 F HN 0.610 nan 8.300 nan 0.000 0.645 54 G N 2.897 111.801 108.800 0.172 0.000 2.782 54 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.228 54 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.228 54 G C 0.506 175.596 174.900 0.317 0.000 1.372 54 G CA -0.268 45.074 45.100 0.403 0.000 0.862 54 G HN 1.107 nan 8.290 nan 0.000 0.547 55 S N -1.666 114.197 115.700 0.271 0.000 2.701 55 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 55 S C 1.459 176.184 174.600 0.209 0.000 0.954 55 S CA 1.458 59.796 58.200 0.229 0.000 0.936 55 S CB -0.153 63.125 63.200 0.129 0.000 0.777 55 S HN 1.975 nan 8.310 nan 0.000 0.518 56 T N -3.556 111.178 114.554 0.300 0.000 3.058 56 T HA 0.254 4.604 4.350 -0.000 0.000 0.278 56 T C 0.765 175.667 174.700 0.336 0.000 0.974 56 T CA -0.407 61.851 62.100 0.264 0.000 0.893 56 T CB -0.448 68.571 68.868 0.252 0.000 1.138 56 T HN 0.343 nan 8.240 nan 0.000 0.529 57 Y N 3.133 123.581 120.300 0.246 0.000 2.266 57 Y HA 0.513 5.063 4.550 -0.000 0.000 0.294 57 Y C 0.463 176.419 175.900 0.093 0.000 1.127 57 Y CA -0.194 58.015 58.100 0.182 0.000 1.140 57 Y CB 0.256 38.840 38.460 0.208 0.000 1.071 57 Y HN 0.408 nan 8.280 nan 0.000 0.525 58 I N -2.631 117.866 120.570 -0.122 0.000 3.466 58 I HA 0.725 4.895 4.170 -0.000 0.000 0.311 58 I C -0.342 175.769 176.117 -0.009 0.000 1.155 58 I CA -1.545 59.640 61.300 -0.192 0.000 0.959 58 I CB 1.488 39.317 38.000 -0.285 0.000 1.332 58 I HN -0.125 nan 8.210 nan 0.000 0.483 59 A N 1.600 124.409 122.820 -0.018 0.000 2.981 59 A HA 0.776 5.096 4.320 -0.000 0.000 0.280 59 A C 0.110 177.725 177.584 0.053 0.000 1.743 59 A CA 0.326 52.375 52.037 0.019 0.000 1.430 59 A CB -1.623 17.371 19.000 -0.010 0.000 1.085 59 A HN 1.113 nan 8.150 nan 0.000 0.597 60 A N 2.044 124.941 122.820 0.128 0.000 2.574 60 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 60 A C -0.767 176.988 177.584 0.286 0.000 1.062 60 A CA -0.488 51.655 52.037 0.177 0.000 0.686 60 A CB 0.923 20.003 19.000 0.135 0.000 1.285 60 A HN 1.398 nan 8.150 nan 0.000 0.403 61 H N -1.541 117.593 119.070 0.106 0.000 3.012 61 H HA 0.764 5.320 4.556 -0.000 0.000 0.367 61 H C 0.617 176.011 175.328 0.110 0.000 1.211 61 H CA -0.367 55.749 56.048 0.113 0.000 1.139 61 H CB 1.700 31.522 29.762 0.101 0.000 1.838 61 H HN 0.802 nan 8.280 nan 0.000 0.550 62 A N 1.903 124.755 122.820 0.052 0.000 1.902 62 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 62 A C 2.334 179.849 177.584 -0.115 0.000 1.181 62 A CA 1.793 53.828 52.037 -0.002 0.000 0.623 62 A CB -1.521 17.524 19.000 0.074 0.000 0.818 62 A HN 0.958 nan 8.150 nan 0.000 0.443 63 G N -0.717 107.987 108.800 -0.159 0.000 2.450 63 G HA2 0.008 3.968 3.960 -0.000 0.000 0.220 63 G HA3 0.008 3.968 3.960 -0.000 0.000 0.220 63 G C 1.445 176.130 174.900 -0.360 0.000 1.130 63 G CA 1.288 46.289 45.100 -0.165 0.000 0.760 63 G HN 0.711 nan 8.290 nan 0.000 0.557 64 G N 0.173 108.399 108.800 -0.956 0.000 2.394 64 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 64 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 64 G C 1.832 176.655 174.900 -0.127 0.000 1.165 64 G CA 1.627 46.440 45.100 -0.477 0.000 0.784 64 G HN 0.364 nan 8.290 nan 0.000 0.535 65 T N 0.908 115.393 114.554 -0.115 0.000 2.684 65 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 65 T C 2.482 177.182 174.700 -0.000 0.000 1.036 65 T CA 1.282 63.380 62.100 -0.003 0.000 1.148 65 T CB -0.166 68.715 68.868 0.021 0.000 0.863 65 T HN 0.251 nan 8.240 nan 0.000 0.436 66 R N 0.951 121.444 120.500 -0.011 0.000 2.075 66 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 66 R C 2.874 179.183 176.300 0.016 0.000 1.126 66 R CA 1.176 57.288 56.100 0.020 0.000 0.963 66 R CB -0.513 29.803 30.300 0.027 0.000 0.858 66 R HN 0.372 nan 8.270 nan 0.000 0.435 67 A N 1.434 124.248 122.820 -0.010 0.000 1.908 67 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 67 A C 2.382 179.939 177.584 -0.045 0.000 1.181 67 A CA 1.768 53.800 52.037 -0.009 0.000 0.627 67 A CB -0.622 18.376 19.000 -0.003 0.000 0.818 67 A HN 0.400 nan 8.150 nan 0.000 0.445 68 A N -0.505 122.271 122.820 -0.074 0.000 1.930 68 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 68 A C 2.109 179.625 177.584 -0.113 0.000 1.175 68 A CA 1.372 53.318 52.037 -0.152 0.000 0.627 68 A CB -0.540 18.374 19.000 -0.143 0.000 0.815 68 A HN 0.468 nan 8.150 nan 0.000 0.443 69 L N -0.365 120.824 121.223 -0.057 0.000 2.201 69 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 69 L C 2.391 179.181 176.870 -0.132 0.000 1.105 69 L CA 0.869 55.667 54.840 -0.070 0.000 0.775 69 L CB -0.407 41.657 42.059 0.009 0.000 0.913 69 L HN 0.357 nan 8.230 nan 0.000 0.440 70 E N 0.153 120.339 120.200 -0.023 0.000 2.160 70 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 70 E C 2.210 178.743 176.600 -0.112 0.000 0.991 70 E CA 1.192 57.614 56.400 0.037 0.000 0.810 70 E CB -0.042 29.710 29.700 0.086 0.000 0.742 70 E HN 0.554 nan 8.360 nan 0.000 0.466 71 L N -0.344 120.793 121.223 -0.144 0.000 2.221 71 L HA 0.016 4.356 4.340 -0.000 0.000 0.202 71 L C 2.469 179.212 176.870 -0.212 0.000 1.074 71 L CA 0.383 55.127 54.840 -0.160 0.000 0.795 71 L CB -0.273 41.700 42.059 -0.144 0.000 0.960 71 L HN 0.070 nan 8.230 nan 0.000 0.458 72 L N -0.181 120.908 121.223 -0.224 0.000 2.095 72 L HA -0.017 4.323 4.340 -0.000 0.000 0.204 72 L C 2.902 179.605 176.870 -0.278 0.000 1.080 72 L CA 0.889 55.602 54.840 -0.212 0.000 0.759 72 L CB -0.701 41.261 42.059 -0.161 0.000 0.914 72 L HN 0.159 nan 8.230 nan 0.000 0.439 73 A N 1.184 123.748 122.820 -0.427 0.000 1.865 73 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 73 A C -0.019 177.249 177.584 -0.527 0.000 1.191 73 A CA 1.904 53.623 52.037 -0.531 0.000 0.623 73 A CB -1.952 16.565 19.000 -0.805 0.000 0.826 73 A HN 0.292 nan 8.150 nan 0.000 0.444 74 P HA -0.081 nan 4.420 nan 0.000 0.222 74 P C 1.369 178.561 177.300 -0.180 0.000 1.147 74 P CA 1.661 64.569 63.100 -0.321 0.000 0.790 74 P CB -0.156 31.413 31.700 -0.218 0.000 0.780 75 A N 0.662 123.368 122.820 -0.190 0.000 2.015 75 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 75 A C 2.046 179.570 177.584 -0.100 0.000 1.163 75 A CA 1.314 53.276 52.037 -0.125 0.000 0.646 75 A CB -1.313 17.611 19.000 -0.126 0.000 0.806 75 A HN 0.409 nan 8.150 nan 0.000 0.448 76 I N -3.627 116.876 120.570 -0.110 0.000 4.018 76 I HA 0.353 4.523 4.170 -0.000 0.000 0.337 76 I C -0.145 175.936 176.117 -0.060 0.000 1.327 76 I CA -0.456 60.800 61.300 -0.074 0.000 1.100 76 I CB 0.018 37.981 38.000 -0.062 0.000 1.025 76 I HN -0.056 nan 8.210 nan 0.000 0.396 77 L N 3.366 124.551 121.223 -0.063 0.000 2.499 77 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 77 L C 1.436 178.288 176.870 -0.030 0.000 1.195 77 L CA 1.286 56.104 54.840 -0.037 0.000 0.882 77 L CB 0.420 42.466 42.059 -0.021 0.000 1.133 77 L HN 0.638 nan 8.230 nan 0.000 0.483 78 G N 2.795 111.580 108.800 -0.025 0.000 2.176 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 78 G C 0.221 175.104 174.900 -0.028 0.000 0.979 78 G CA -0.132 44.954 45.100 -0.024 0.000 0.641 78 G HN 0.475 nan 8.290 nan 0.000 0.530 79 M N 0.707 120.287 119.600 -0.033 0.000 2.291 79 M HA 0.357 4.837 4.480 -0.000 0.000 0.324 79 M C 0.124 176.399 176.300 -0.040 0.000 1.148 79 M CA -0.580 54.698 55.300 -0.036 0.000 1.104 79 M CB 0.644 33.222 32.600 -0.035 0.000 1.483 79 M HN 0.127 nan 8.290 nan 0.000 0.467 80 D N 3.226 123.598 120.400 -0.047 0.000 2.339 80 D HA 0.130 4.770 4.640 -0.000 0.000 0.256 80 D C -1.743 174.515 176.300 -0.070 0.000 1.214 80 D CA -1.887 52.079 54.000 -0.057 0.000 0.877 80 D CB 0.993 41.756 40.800 -0.061 0.000 1.111 80 D HN 0.233 nan 8.370 nan 0.000 0.478 81 P HA -0.005 nan 4.420 nan 0.000 0.242 81 P C 0.730 177.944 177.300 -0.143 0.000 1.197 81 P CA 0.372 63.422 63.100 -0.084 0.000 0.765 81 P CB 0.346 32.006 31.700 -0.068 0.000 0.936 82 R N -0.374 120.038 120.500 -0.147 0.000 2.246 82 R HA 0.099 4.439 4.340 -0.000 0.000 0.199 82 R C 1.185 177.354 176.300 -0.218 0.000 0.984 82 R CA 0.350 56.331 56.100 -0.199 0.000 1.015 82 R CB -0.131 30.081 30.300 -0.147 0.000 0.930 82 R HN 0.336 nan 8.270 nan 0.000 0.475 83 Q N 1.601 121.292 119.800 -0.182 0.000 3.027 83 Q HA 0.011 4.351 4.340 -0.000 0.000 0.260 83 Q C 0.634 176.504 176.000 -0.216 0.000 1.379 83 Q CA -0.200 55.470 55.803 -0.221 0.000 1.038 83 Q CB 0.331 28.984 28.738 -0.142 0.000 1.578 83 Q HN 0.542 nan 8.270 nan 0.000 0.571 84 H N -0.182 118.789 119.070 -0.166 0.000 2.352 84 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 84 H C 0.309 175.689 175.328 0.087 0.000 1.097 84 H CA 1.221 57.223 56.048 -0.077 0.000 1.311 84 H CB 0.229 29.910 29.762 -0.135 0.000 1.377 84 H HN 0.355 nan 8.280 nan 0.000 0.504 85 D N 0.631 120.982 120.400 -0.081 0.000 2.178 85 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 85 D C 2.367 178.741 176.300 0.124 0.000 0.974 85 D CA 0.518 54.572 54.000 0.091 0.000 0.841 85 D CB -0.010 40.793 40.800 0.005 0.000 0.953 85 D HN 0.271 nan 8.370 nan 0.000 0.478 86 R N 0.210 120.721 120.500 0.018 0.000 2.119 86 R HA 0.106 4.446 4.340 -0.000 0.000 0.222 86 R C 2.472 178.805 176.300 0.055 0.000 1.088 86 R CA 0.119 56.235 56.100 0.027 0.000 0.984 86 R CB -0.597 29.687 30.300 -0.027 0.000 0.884 86 R HN 0.296 nan 8.270 nan 0.000 0.447 87 I N -0.011 120.601 120.570 0.070 0.000 2.179 87 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 87 I C 2.487 178.693 176.117 0.149 0.000 1.088 87 I CA 1.272 62.623 61.300 0.086 0.000 1.357 87 I CB -0.319 37.733 38.000 0.086 0.000 1.051 87 I HN 0.279 nan 8.210 nan 0.000 0.409 88 W N 2.133 123.458 121.300 0.042 0.000 2.338 88 W HA -0.243 4.417 4.660 -0.000 0.000 0.304 88 W C 1.952 178.491 176.519 0.033 0.000 1.212 88 W CA 1.748 59.128 57.345 0.058 0.000 1.264 88 W CB -0.220 29.296 29.460 0.094 0.000 1.142 88 W HN 0.214 nan 8.180 nan 0.000 0.512 89 D N 0.046 120.547 120.400 0.169 0.000 2.144 89 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 89 D C 2.044 178.320 176.300 -0.040 0.000 0.984 89 D CA 1.562 55.595 54.000 0.055 0.000 0.834 89 D CB -0.385 40.462 40.800 0.079 0.000 0.955 89 D HN 0.081 nan 8.370 nan 0.000 0.465 90 R N 0.540 121.022 120.500 -0.030 0.000 2.066 90 R HA 0.012 4.351 4.340 -0.000 0.000 0.232 90 R C 2.241 178.476 176.300 -0.109 0.000 1.131 90 R CA 1.130 57.195 56.100 -0.058 0.000 0.955 90 R CB -0.496 29.779 30.300 -0.041 0.000 0.851 90 R HN 0.133 nan 8.270 nan 0.000 0.432 91 M N -0.068 119.440 119.600 -0.154 0.000 2.108 91 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 91 M C 2.325 178.469 176.300 -0.260 0.000 1.066 91 M CA 1.977 57.142 55.300 -0.225 0.000 1.107 91 M CB -0.353 32.071 32.600 -0.293 0.000 1.356 91 M HN 0.130 nan 8.290 nan 0.000 0.406 92 R N 0.678 120.985 120.500 -0.322 0.000 2.096 92 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 92 R C 1.589 177.808 176.300 -0.135 0.000 1.127 92 R CA 1.699 57.646 56.100 -0.255 0.000 0.968 92 R CB -0.531 29.634 30.300 -0.226 0.000 0.861 92 R HN 0.556 nan 8.270 nan 0.000 0.440 93 D N -1.118 119.218 120.400 -0.107 0.000 2.355 93 D HA -0.049 4.591 4.640 -0.000 0.000 0.218 93 D C 1.139 177.396 176.300 -0.071 0.000 1.004 93 D CA 0.696 54.655 54.000 -0.069 0.000 0.880 93 D CB -0.152 40.620 40.800 -0.046 0.000 0.911 93 D HN -0.031 nan 8.370 nan 0.000 0.528 94 T N -0.275 114.222 114.554 -0.094 0.000 2.937 94 T HA 0.147 4.497 4.350 -0.000 0.000 0.260 94 T C 0.321 174.961 174.700 -0.099 0.000 1.051 94 T CA 0.343 62.386 62.100 -0.096 0.000 1.141 94 T CB 0.137 68.936 68.868 -0.115 0.000 0.879 94 T HN 0.103 nan 8.240 nan 0.000 0.459 95 L N 1.041 122.199 121.223 -0.109 0.000 2.710 95 L HA 0.372 4.712 4.340 -0.000 0.000 0.262 95 L C -1.330 175.508 176.870 -0.052 0.000 0.940 95 L CA -0.668 54.114 54.840 -0.097 0.000 0.944 95 L CB 1.353 43.313 42.059 -0.165 0.000 1.348 95 L HN -0.216 nan 8.230 nan 0.000 0.425 96 K N 3.324 123.727 120.400 0.005 0.000 2.355 96 K HA 0.583 4.903 4.320 -0.000 0.000 0.270 96 K C 0.806 177.486 176.600 0.134 0.000 1.003 96 K CA 0.660 56.968 56.287 0.035 0.000 0.957 96 K CB 0.474 32.998 32.500 0.040 0.000 0.939 96 K HN 0.992 nan 8.250 nan 0.000 0.482 97 G N 1.589 110.428 108.800 0.065 0.000 2.564 97 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.273 97 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.273 97 G C -0.572 174.401 174.900 0.121 0.000 1.242 97 G CA 0.384 45.515 45.100 0.050 0.000 0.951 97 G HN 0.976 nan 8.290 nan 0.000 0.564 98 H N -1.058 118.012 119.070 -0.000 0.000 2.677 98 H HA -0.148 4.408 4.556 -0.000 0.000 0.321 98 H C 1.694 177.021 175.328 -0.001 0.000 1.171 98 H CA 1.248 57.297 56.048 0.002 0.000 1.139 98 H CB -1.123 28.629 29.762 -0.017 0.000 1.515 98 H HN 0.652 nan 8.280 nan 0.000 0.423 99 R N 0.600 121.153 120.500 0.089 0.000 2.148 99 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 99 R C 1.824 178.203 176.300 0.132 0.000 1.103 99 R CA 1.335 57.507 56.100 0.119 0.000 0.983 99 R CB 0.035 30.435 30.300 0.167 0.000 0.874 99 R HN 0.643 nan 8.270 nan 0.000 0.451 100 D N 0.689 121.157 120.400 0.114 0.000 2.123 100 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 100 D C 1.609 177.973 176.300 0.107 0.000 0.992 100 D CA 1.560 55.627 54.000 0.112 0.000 0.833 100 D CB -0.267 40.595 40.800 0.103 0.000 0.954 100 D HN 0.239 nan 8.370 nan 0.000 0.455 101 A N 1.164 124.045 122.820 0.102 0.000 1.898 101 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 101 A C 2.381 180.004 177.584 0.064 0.000 1.183 101 A CA 0.918 52.998 52.037 0.073 0.000 0.622 101 A CB -0.424 18.606 19.000 0.049 0.000 0.824 101 A HN 0.092 nan 8.150 nan 0.000 0.444 102 R N -0.160 120.376 120.500 0.061 0.000 2.103 102 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 102 R C 2.425 178.825 176.300 0.166 0.000 1.142 102 R CA 1.368 57.512 56.100 0.073 0.000 0.960 102 R CB -0.612 29.699 30.300 0.018 0.000 0.858 102 R HN 0.507 nan 8.270 nan 0.000 0.439 103 A N 1.500 124.425 122.820 0.176 0.000 1.908 103 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 103 A C 2.452 180.128 177.584 0.154 0.000 1.181 103 A CA 1.758 53.903 52.037 0.180 0.000 0.627 103 A CB -0.637 18.450 19.000 0.144 0.000 0.818 103 A HN 0.414 nan 8.150 nan 0.000 0.445 104 A N -0.234 122.664 122.820 0.131 0.000 1.877 104 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 104 A C 2.198 179.859 177.584 0.129 0.000 1.186 104 A CA 1.576 53.692 52.037 0.130 0.000 0.620 104 A CB -0.619 18.454 19.000 0.122 0.000 0.822 104 A HN 0.484 nan 8.150 nan 0.000 0.443 105 L N -0.904 120.386 121.223 0.111 0.000 2.027 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 105 L C 2.430 179.386 176.870 0.143 0.000 1.074 105 L CA 1.883 56.780 54.840 0.095 0.000 0.745 105 L CB -0.741 41.351 42.059 0.055 0.000 0.898 105 L HN 0.487 nan 8.230 nan 0.000 0.433 106 D N 0.427 120.950 120.400 0.204 0.000 2.149 106 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 106 D C 2.136 178.635 176.300 0.330 0.000 0.990 106 D CA 1.282 55.463 54.000 0.301 0.000 0.839 106 D CB 0.056 41.084 40.800 0.380 0.000 0.948 106 D HN 0.255 nan 8.370 nan 0.000 0.460 107 I N 0.245 120.954 120.570 0.233 0.000 2.286 107 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 107 I C 2.474 178.719 176.117 0.213 0.000 1.104 107 I CA 0.916 62.340 61.300 0.205 0.000 1.397 107 I CB -0.274 37.808 38.000 0.137 0.000 1.072 107 I HN 0.063 nan 8.210 nan 0.000 0.417 108 A N -0.100 122.821 122.820 0.169 0.000 1.933 108 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 108 A C 2.449 180.087 177.584 0.089 0.000 1.175 108 A CA 1.750 53.857 52.037 0.117 0.000 0.628 108 A CB -1.231 17.802 19.000 0.054 0.000 0.814 108 A HN 0.535 nan 8.150 nan 0.000 0.444 109 C N -2.755 116.604 119.300 0.098 0.000 2.413 109 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 109 C C 2.382 177.385 174.990 0.020 0.000 1.236 109 C CA 0.764 59.805 59.018 0.038 0.000 1.735 109 C CB -1.774 25.978 27.740 0.019 0.000 2.031 109 C HN 0.834 nan 8.230 nan 0.000 0.474 110 W N 0.949 122.258 121.300 0.016 0.000 2.374 110 W HA -0.093 4.567 4.660 -0.000 0.000 0.288 110 W C 2.248 178.751 176.519 -0.027 0.000 1.218 110 W CA 1.639 58.976 57.345 -0.014 0.000 1.245 110 W CB -0.524 28.910 29.460 -0.043 0.000 1.126 110 W HN 0.371 nan 8.180 nan 0.000 0.545 111 D N 0.304 120.826 120.400 0.203 0.000 2.078 111 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 111 D C 1.954 178.297 176.300 0.071 0.000 0.990 111 D CA 1.754 55.826 54.000 0.121 0.000 0.827 111 D CB -0.481 40.402 40.800 0.140 0.000 0.975 111 D HN 0.084 nan 8.370 nan 0.000 0.451 112 I N 0.788 121.384 120.570 0.043 0.000 2.113 112 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 112 I C 2.559 178.668 176.117 -0.014 0.000 1.064 112 I CA 1.551 62.854 61.300 0.004 0.000 1.320 112 I CB -0.417 37.569 38.000 -0.023 0.000 1.028 112 I HN 0.041 nan 8.210 nan 0.000 0.406 113 A N 0.517 123.311 122.820 -0.043 0.000 1.908 113 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 113 A C 2.533 180.103 177.584 -0.023 0.000 1.181 113 A CA 2.025 54.014 52.037 -0.080 0.000 0.627 113 A CB -0.949 17.920 19.000 -0.218 0.000 0.818 113 A HN 0.469 nan 8.150 nan 0.000 0.445 114 A N -0.885 121.952 122.820 0.028 0.000 1.902 114 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 114 A C 2.125 179.718 177.584 0.014 0.000 1.181 114 A CA 1.665 53.723 52.037 0.035 0.000 0.623 114 A CB -0.565 18.454 19.000 0.032 0.000 0.818 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.797 119.013 119.800 0.016 0.000 2.124 115 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 115 Q C 2.422 178.427 176.000 0.009 0.000 0.977 115 Q CA 1.252 57.065 55.803 0.017 0.000 0.850 115 Q CB -0.347 28.408 28.738 0.027 0.000 0.901 115 Q HN 0.703 nan 8.270 nan 0.000 0.429 116 A N 0.996 123.816 122.820 -0.001 0.000 1.873 116 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 116 A C 2.185 179.766 177.584 -0.005 0.000 1.186 116 A CA 1.500 53.532 52.037 -0.008 0.000 0.616 116 A CB -0.614 18.373 19.000 -0.021 0.000 0.823 116 A HN 0.375 nan 8.150 nan 0.000 0.442 117 A N -1.614 121.204 122.820 -0.004 0.000 2.235 117 A HA 0.379 4.699 4.320 -0.000 0.000 0.208 117 A C 1.859 179.447 177.584 0.007 0.000 1.172 117 A CA 1.267 53.304 52.037 0.001 0.000 0.786 117 A CB -1.134 17.869 19.000 0.005 0.000 0.804 117 A HN 1.923 nan 8.150 nan 0.000 0.479 118 G N -1.488 107.317 108.800 0.009 0.000 2.179 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 118 G C -0.037 174.872 174.900 0.015 0.000 1.010 118 G CA 0.755 45.862 45.100 0.012 0.000 0.736 118 G HN 0.520 nan 8.290 nan 0.000 0.513 119 L N 0.785 122.017 121.223 0.014 0.000 2.354 119 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 119 L C -1.873 175.000 176.870 0.004 0.000 1.005 119 L CA -2.732 52.118 54.840 0.016 0.000 0.819 119 L CB 2.314 44.386 42.059 0.022 0.000 1.311 119 L HN -0.149 nan 8.230 nan 0.000 0.423 120 P HA -0.013 nan 4.420 nan 0.000 0.269 120 P C 0.585 177.818 177.300 -0.112 0.000 1.215 120 P CA -0.414 62.675 63.100 -0.019 0.000 0.780 120 P CB 1.061 32.842 31.700 0.135 0.000 0.898 121 L N 3.795 124.754 121.223 -0.440 0.000 2.043 121 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 121 L C 2.486 179.299 176.870 -0.095 0.000 1.075 121 L CA 2.168 56.806 54.840 -0.336 0.000 0.752 121 L CB -1.438 40.291 42.059 -0.549 0.000 0.891 121 L HN 0.587 nan 8.230 nan 0.000 0.432 122 C N -2.127 117.259 119.300 0.142 0.000 2.410 122 C HA -0.111 4.349 4.460 -0.000 0.000 0.281 122 C C 2.060 177.075 174.990 0.041 0.000 1.318 122 C CA 0.600 59.693 59.018 0.124 0.000 1.776 122 C CB -1.496 26.340 27.740 0.159 0.000 1.942 122 C HN 0.543 nan 8.230 nan 0.000 0.508 123 D N 0.370 120.797 120.400 0.045 0.000 2.349 123 D HA 0.086 4.726 4.640 -0.000 0.000 0.215 123 D C 2.105 178.427 176.300 0.036 0.000 1.016 123 D CA 0.676 54.694 54.000 0.031 0.000 0.870 123 D CB -0.105 40.714 40.800 0.031 0.000 0.917 123 D HN 0.530 nan 8.370 nan 0.000 0.524 124 M N -0.165 119.465 119.600 0.050 0.000 2.510 124 M HA 0.016 4.496 4.480 -0.000 0.000 0.256 124 M C 1.255 177.623 176.300 0.113 0.000 1.132 124 M CA 0.818 56.186 55.300 0.113 0.000 1.105 124 M CB -0.210 32.510 32.600 0.200 0.000 1.375 124 M HN -0.059 nan 8.290 nan 0.000 0.477 125 T N -2.821 111.734 114.554 0.002 0.000 3.243 125 T HA 0.550 4.900 4.350 -0.000 0.000 0.264 125 T C 1.093 175.756 174.700 -0.063 0.000 1.000 125 T CA 0.435 62.479 62.100 -0.093 0.000 0.901 125 T CB 0.178 68.902 68.868 -0.240 0.000 1.083 125 T HN 0.512 nan 8.240 nan 0.000 0.559 126 G N -0.290 108.500 108.800 -0.017 0.000 2.480 126 G HA2 0.357 4.317 3.960 -0.000 0.000 0.193 126 G HA3 0.357 4.317 3.960 -0.000 0.000 0.193 126 G C 0.538 175.434 174.900 -0.007 0.000 1.004 126 G CA -0.146 44.945 45.100 -0.014 0.000 0.696 126 G HN 1.809 nan 8.290 nan 0.000 0.478 127 G N -0.570 108.226 108.800 -0.007 0.000 2.742 127 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 127 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 127 G C -0.382 174.512 174.900 -0.011 0.000 1.220 127 G CA 0.361 45.459 45.100 -0.002 0.000 0.783 127 G HN 1.027 nan 8.290 nan 0.000 0.646 128 R N 0.757 121.253 120.500 -0.006 0.000 2.502 128 R HA 0.341 4.681 4.340 -0.000 0.000 0.292 128 R C 0.406 176.691 176.300 -0.025 0.000 0.998 128 R CA -0.222 55.868 56.100 -0.017 0.000 1.056 128 R CB 0.298 30.590 30.300 -0.012 0.000 0.939 128 R HN 0.466 nan 8.270 nan 0.000 0.411 129 V N 4.683 124.575 119.914 -0.037 0.000 2.498 129 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 129 V C 0.609 176.680 176.094 -0.039 0.000 1.048 129 V CA -0.463 61.816 62.300 -0.036 0.000 0.967 129 V CB 1.177 32.974 31.823 -0.043 0.000 0.988 129 V HN 0.985 nan 8.190 nan 0.000 0.473 130 A N 4.133 126.935 122.820 -0.030 0.000 2.498 130 A HA 0.595 4.915 4.320 -0.000 0.000 0.239 130 A C 0.909 178.471 177.584 -0.037 0.000 1.068 130 A CA 0.749 52.768 52.037 -0.030 0.000 0.766 130 A CB -0.498 18.488 19.000 -0.022 0.000 1.003 130 A HN 2.250 nan 8.150 nan 0.000 0.497 131 G N 1.795 110.572 108.800 -0.038 0.000 2.699 131 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 131 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 131 G C -3.085 171.782 174.900 -0.056 0.000 1.301 131 G CA -0.444 44.630 45.100 -0.042 0.000 0.816 131 G HN 0.807 nan 8.290 nan 0.000 0.595 132 P HA 0.483 nan 4.420 nan 0.000 0.276 132 P C 0.044 177.295 177.300 -0.081 0.000 1.244 132 P CA -0.633 62.424 63.100 -0.071 0.000 0.801 132 P CB 1.049 32.710 31.700 -0.066 0.000 1.006 133 V N 4.142 123.999 119.914 -0.095 0.000 2.455 133 V HA 0.185 4.305 4.120 -0.000 0.000 0.273 133 V C -1.952 174.081 176.094 -0.103 0.000 1.045 133 V CA -1.531 60.706 62.300 -0.104 0.000 0.976 133 V CB 0.528 32.280 31.823 -0.118 0.000 0.993 133 V HN 0.570 nan 8.190 nan 0.000 0.475 134 P HA 0.118 nan 4.420 nan 0.000 0.266 134 P C -0.611 176.622 177.300 -0.111 0.000 1.195 134 P CA 0.183 63.216 63.100 -0.110 0.000 0.768 134 P CB 0.487 32.122 31.700 -0.107 0.000 0.838 135 V N 1.690 121.518 119.914 -0.142 0.000 2.630 135 V HA 0.581 4.701 4.120 -0.000 0.000 0.305 135 V C -0.119 175.985 176.094 0.016 0.000 1.046 135 V CA -1.009 61.223 62.300 -0.113 0.000 0.934 135 V CB 1.830 33.490 31.823 -0.272 0.000 1.003 135 V HN 0.447 nan 8.190 nan 0.000 0.451 136 I N 3.439 124.085 120.570 0.127 0.000 2.441 136 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 136 I C 0.678 176.929 176.117 0.223 0.000 0.994 136 I CA -0.160 61.220 61.300 0.133 0.000 1.144 136 I CB 2.003 40.051 38.000 0.081 0.000 1.314 136 I HN 1.096 nan 8.210 nan 0.000 0.445 137 S N 4.507 120.186 115.700 -0.035 0.000 2.632 137 S HA 0.338 4.808 4.470 -0.000 0.000 0.267 137 S C -0.123 174.333 174.600 -0.239 0.000 1.276 137 S CA -0.544 57.403 58.200 -0.422 0.000 0.998 137 S CB 1.554 64.252 63.200 -0.838 0.000 0.953 137 S HN 0.633 nan 8.310 nan 0.000 0.547 138 S N 1.399 116.944 115.700 -0.259 0.000 2.622 138 S HA 0.423 4.893 4.470 -0.000 0.000 0.283 138 S C -0.707 173.889 174.600 -0.005 0.000 1.197 138 S CA -0.869 57.291 58.200 -0.066 0.000 1.146 138 S CB -0.449 62.749 63.200 -0.004 0.000 1.007 138 S HN 0.593 nan 8.310 nan 0.000 0.478 139 I N 4.925 125.462 120.570 -0.054 0.000 2.256 139 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 139 I C 1.450 177.473 176.117 -0.156 0.000 1.127 139 I CA -0.297 60.952 61.300 -0.086 0.000 1.247 139 I CB -0.283 37.670 38.000 -0.078 0.000 1.460 139 I HN 0.661 nan 8.210 nan 0.000 0.511 140 G N 4.396 112.992 108.800 -0.341 0.000 2.562 140 G HA2 0.248 4.208 3.960 -0.000 0.000 0.233 140 G HA3 0.248 4.208 3.960 -0.000 0.000 0.233 140 G C 0.640 175.336 174.900 -0.340 0.000 1.266 140 G CA -0.334 44.334 45.100 -0.719 0.000 0.852 140 G HN 0.744 nan 8.290 nan 0.000 0.581 141 G N 0.043 108.670 108.800 -0.288 0.000 2.340 141 G HA2 0.439 4.399 3.960 -0.000 0.000 0.245 141 G HA3 0.439 4.399 3.960 -0.000 0.000 0.245 141 G C -0.342 174.492 174.900 -0.111 0.000 1.294 141 G CA 0.151 45.166 45.100 -0.142 0.000 0.896 141 G HN 0.670 nan 8.290 nan 0.000 0.522 142 D N -0.398 119.957 120.400 -0.075 0.000 2.738 142 D HA 0.308 4.948 4.640 -0.000 0.000 0.308 142 D C 0.534 176.810 176.300 -0.039 0.000 1.311 142 D CA -0.123 53.845 54.000 -0.053 0.000 0.799 142 D CB 0.864 41.632 40.800 -0.054 0.000 1.332 142 D HN 0.573 nan 8.370 nan 0.000 0.441 143 T N -0.668 113.868 114.554 -0.030 0.000 2.906 143 T HA 0.166 4.516 4.350 -0.000 0.000 0.320 143 T C -1.739 172.943 174.700 -0.031 0.000 1.088 143 T CA -0.565 61.520 62.100 -0.026 0.000 1.120 143 T CB 0.638 69.493 68.868 -0.021 0.000 1.000 143 T HN 0.129 nan 8.240 nan 0.000 0.550 144 P HA -0.168 nan 4.420 nan 0.000 0.217 144 P C 1.658 178.936 177.300 -0.036 0.000 1.162 144 P CA 1.214 64.292 63.100 -0.036 0.000 0.901 144 P CB 0.072 31.752 31.700 -0.034 0.000 0.793 145 E N -0.871 119.311 120.200 -0.030 0.000 2.072 145 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 145 E C 2.131 178.715 176.600 -0.027 0.000 0.985 145 E CA 1.317 57.700 56.400 -0.028 0.000 0.801 145 E CB -1.206 28.480 29.700 -0.023 0.000 0.750 145 E HN 0.133 nan 8.360 nan 0.000 0.452 146 A N 1.345 124.150 122.820 -0.025 0.000 1.873 146 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 146 A C 2.345 179.912 177.584 -0.028 0.000 1.193 146 A CA 2.254 54.277 52.037 -0.024 0.000 0.629 146 A CB -0.661 18.324 19.000 -0.024 0.000 0.826 146 A HN 0.209 nan 8.150 nan 0.000 0.447 147 M N -1.526 118.051 119.600 -0.038 0.000 2.117 147 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 147 M C 2.411 178.684 176.300 -0.046 0.000 1.065 147 M CA 1.986 57.259 55.300 -0.045 0.000 1.114 147 M CB -0.368 32.200 32.600 -0.054 0.000 1.361 147 M HN 0.523 nan 8.290 nan 0.000 0.408 148 R N 0.738 121.210 120.500 -0.047 0.000 2.091 148 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 148 R C 2.089 178.365 176.300 -0.040 0.000 1.136 148 R CA 1.793 57.862 56.100 -0.051 0.000 0.959 148 R CB -0.291 29.979 30.300 -0.049 0.000 0.856 148 R HN 0.378 nan 8.270 nan 0.000 0.437 149 A N 0.878 123.682 122.820 -0.026 0.000 1.969 149 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 149 A C 1.988 179.570 177.584 -0.004 0.000 1.169 149 A CA 1.483 53.511 52.037 -0.015 0.000 0.635 149 A CB -0.235 18.757 19.000 -0.013 0.000 0.810 149 A HN 0.338 nan 8.150 nan 0.000 0.445 150 K N -0.568 119.834 120.400 0.004 0.000 2.057 150 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 150 K C 1.797 178.464 176.600 0.112 0.000 1.050 150 K CA 1.348 57.671 56.287 0.060 0.000 0.935 150 K CB -0.256 32.275 32.500 0.051 0.000 0.715 150 K HN 0.277 nan 8.250 nan 0.000 0.439 151 V N 1.060 120.959 119.914 -0.026 0.000 2.358 151 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 151 V C 2.243 178.288 176.094 -0.082 0.000 1.047 151 V CA 1.969 64.149 62.300 -0.199 0.000 1.035 151 V CB -0.634 30.975 31.823 -0.356 0.000 0.658 151 V HN 0.369 nan 8.190 nan 0.000 0.452 152 A N 0.072 122.875 122.820 -0.027 0.000 1.883 152 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 152 A C 2.382 179.988 177.584 0.037 0.000 1.186 152 A CA 1.985 54.031 52.037 0.015 0.000 0.624 152 A CB -0.522 18.481 19.000 0.005 0.000 0.822 152 A HN 0.505 nan 8.150 nan 0.000 0.444 153 R N -1.533 118.973 120.500 0.010 0.000 2.083 153 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 153 R C 2.115 178.380 176.300 -0.059 0.000 1.137 153 R CA 1.872 57.944 56.100 -0.048 0.000 0.951 153 R CB -0.562 29.663 30.300 -0.125 0.000 0.851 153 R HN 0.740 nan 8.270 nan 0.000 0.434 154 H N -0.449 118.620 119.070 -0.001 0.000 2.423 154 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 154 H C 2.174 177.672 175.328 0.283 0.000 1.075 154 H CA 1.479 57.532 56.048 0.009 0.000 1.342 154 H CB 0.026 29.681 29.762 -0.178 0.000 1.395 154 H HN 0.100 nan 8.280 nan 0.000 0.530 155 R N 0.553 121.263 120.500 0.350 0.000 2.092 155 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 155 R C 2.218 178.647 176.300 0.216 0.000 1.119 155 R CA 1.088 57.376 56.100 0.313 0.000 0.970 155 R CB -0.172 30.266 30.300 0.230 0.000 0.864 155 R HN 0.337 nan 8.270 nan 0.000 0.440 156 A N 0.708 123.619 122.820 0.152 0.000 2.015 156 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 156 A C 1.837 179.487 177.584 0.110 0.000 1.163 156 A CA 1.016 53.113 52.037 0.100 0.000 0.646 156 A CB -0.216 18.818 19.000 0.056 0.000 0.806 156 A HN 0.493 nan 8.150 nan 0.000 0.448 157 Q N -1.505 118.398 119.800 0.172 0.000 2.472 157 Q HA 0.195 4.535 4.340 -0.000 0.000 0.208 157 Q C 1.113 177.206 176.000 0.155 0.000 0.958 157 Q CA 0.458 56.378 55.803 0.195 0.000 0.932 157 Q CB 0.010 28.939 28.738 0.318 0.000 1.007 157 Q HN 0.880 nan 8.270 nan 0.000 0.508 158 G N 0.477 109.379 108.800 0.170 0.000 2.144 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 158 G C -0.186 174.711 174.900 -0.005 0.000 0.988 158 G CA -0.603 44.528 45.100 0.052 0.000 0.659 158 G HN 0.266 nan 8.290 nan 0.000 0.522 159 F N 1.147 121.124 119.950 0.045 0.000 2.578 159 F HA 0.335 4.862 4.527 -0.000 0.000 0.376 159 F C 1.830 177.581 175.800 -0.082 0.000 1.085 159 F CA 0.453 58.443 58.000 -0.018 0.000 1.260 159 F CB 0.800 39.807 39.000 0.012 0.000 1.095 159 F HN -0.070 nan 8.300 nan 0.000 0.573 160 K N 2.296 122.693 120.400 -0.005 0.000 2.335 160 K HA 0.175 4.495 4.320 -0.000 0.000 0.195 160 K C 0.954 177.448 176.600 -0.177 0.000 1.058 160 K CA 0.342 56.600 56.287 -0.049 0.000 0.988 160 K CB 0.474 32.954 32.500 -0.033 0.000 0.880 160 K HN 0.736 nan 8.250 nan 0.000 0.513 161 G N 0.873 109.530 108.800 -0.237 0.000 2.417 161 G HA2 0.413 4.373 3.960 -0.000 0.000 0.334 161 G HA3 0.413 4.373 3.960 -0.000 0.000 0.334 161 G C -1.078 173.398 174.900 -0.706 0.000 1.150 161 G CA -0.381 44.552 45.100 -0.277 0.000 0.923 161 G HN 0.132 nan 8.290 nan 0.000 0.485 162 H N 0.097 119.018 119.070 -0.249 0.000 2.782 162 H HA 0.383 4.939 4.556 -0.000 0.000 0.347 162 H C -0.964 174.278 175.328 -0.143 0.000 1.038 162 H CA -0.564 55.353 56.048 -0.219 0.000 1.255 162 H CB 2.114 31.730 29.762 -0.244 0.000 1.623 162 H HN 0.458 nan 8.280 nan 0.000 0.525 163 S N 4.286 119.988 115.700 0.003 0.000 2.423 163 S HA 0.387 4.857 4.470 -0.000 0.000 0.317 163 S C 0.194 174.791 174.600 -0.006 0.000 1.065 163 S CA -0.847 57.344 58.200 -0.014 0.000 1.111 163 S CB -0.837 62.352 63.200 -0.018 0.000 0.968 163 S HN 0.539 nan 8.310 nan 0.000 0.474 164 I N 2.641 123.214 120.570 0.004 0.000 2.315 164 I HA 0.617 4.787 4.170 -0.000 0.000 0.291 164 I C -0.340 175.757 176.117 -0.034 0.000 1.006 164 I CA -0.933 60.361 61.300 -0.010 0.000 1.265 164 I CB 0.955 38.965 38.000 0.017 0.000 1.387 164 I HN 0.166 nan 8.210 nan 0.000 0.475 165 K N 8.327 128.694 120.400 -0.054 0.000 2.312 165 K HA 0.517 4.837 4.320 -0.000 0.000 0.287 165 K C -0.270 176.302 176.600 -0.047 0.000 1.062 165 K CA -0.230 56.025 56.287 -0.053 0.000 0.934 165 K CB 1.335 33.790 32.500 -0.075 0.000 1.027 165 K HN 0.857 nan 8.250 nan 0.000 0.478 166 I N -2.840 117.710 120.570 -0.033 0.000 3.237 166 I HA 0.835 5.005 4.170 -0.000 0.000 0.308 166 I C 0.302 176.402 176.117 -0.028 0.000 1.093 166 I CA -1.017 60.270 61.300 -0.023 0.000 1.001 166 I CB 2.217 40.210 38.000 -0.013 0.000 1.245 166 I HN 0.537 nan 8.210 nan 0.000 0.485 167 G N 1.641 110.428 108.800 -0.022 0.000 2.720 167 G HA2 0.340 4.300 3.960 -0.000 0.000 0.207 167 G HA3 0.340 4.300 3.960 -0.000 0.000 0.207 167 G C -0.437 174.458 174.900 -0.008 0.000 1.068 167 G CA -0.333 44.724 45.100 -0.072 0.000 1.077 167 G HN 1.099 nan 8.290 nan 0.000 0.597 168 A N 0.946 123.817 122.820 0.084 0.000 2.363 168 A HA 0.864 5.184 4.320 -0.000 0.000 0.270 168 A C 1.175 178.840 177.584 0.136 0.000 1.121 168 A CA 0.584 52.681 52.037 0.100 0.000 0.800 168 A CB 0.568 19.626 19.000 0.097 0.000 1.052 168 A HN 2.197 nan 8.150 nan 0.000 0.493 169 S N 1.672 117.418 115.700 0.076 0.000 2.589 169 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 169 S C 0.679 175.322 174.600 0.072 0.000 1.342 169 S CA 0.060 58.303 58.200 0.072 0.000 1.005 169 S CB 0.478 63.702 63.200 0.040 0.000 0.909 169 S HN 0.660 nan 8.310 nan 0.000 0.555 170 E N 1.256 121.491 120.200 0.059 0.000 2.110 170 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 170 E C 2.362 178.970 176.600 0.014 0.000 0.988 170 E CA 1.488 57.906 56.400 0.029 0.000 0.804 170 E CB -1.061 28.652 29.700 0.022 0.000 0.745 170 E HN 0.799 nan 8.360 nan 0.000 0.458 171 A N 1.495 124.325 122.820 0.017 0.000 1.902 171 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 171 A C 1.964 179.553 177.584 0.007 0.000 1.181 171 A CA 1.492 53.535 52.037 0.009 0.000 0.623 171 A CB -0.513 18.493 19.000 0.010 0.000 0.818 171 A HN 0.210 nan 8.150 nan 0.000 0.443 172 E N -1.671 118.537 120.200 0.013 0.000 2.401 172 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 172 E C 1.229 177.832 176.600 0.006 0.000 1.023 172 E CA 0.484 56.891 56.400 0.011 0.000 0.859 172 E CB -0.168 29.542 29.700 0.018 0.000 0.780 172 E HN 0.801 nan 8.360 nan 0.000 0.523 173 G N -0.424 108.377 108.800 0.002 0.000 2.211 173 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.201 173 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.201 173 G C 0.709 175.593 174.900 -0.027 0.000 0.997 173 G CA -0.299 44.793 45.100 -0.013 0.000 0.652 173 G HN 0.712 nan 8.290 nan 0.000 0.500 174 G N 0.770 109.566 108.800 -0.006 0.000 2.564 174 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.273 174 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.273 174 G C -0.483 174.311 174.900 -0.177 0.000 1.242 174 G CA 0.976 46.041 45.100 -0.059 0.000 0.951 174 G HN 0.825 nan 8.290 nan 0.000 0.564 175 P HA -0.098 nan 4.420 nan 0.000 0.217 175 P C 2.056 179.266 177.300 -0.150 0.000 1.148 175 P CA 3.279 66.111 63.100 -0.446 0.000 0.828 175 P CB -0.458 30.963 31.700 -0.464 0.000 0.783 176 A N -0.112 122.636 122.820 -0.120 0.000 1.877 176 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 176 A C 2.236 179.794 177.584 -0.043 0.000 1.186 176 A CA 1.701 53.697 52.037 -0.068 0.000 0.620 176 A CB -1.663 17.302 19.000 -0.059 0.000 0.822 176 A HN 0.192 nan 8.150 nan 0.000 0.443 177 L N 0.113 121.317 121.223 -0.032 0.000 2.046 177 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 177 L C 1.705 178.572 176.870 -0.004 0.000 1.077 177 L CA 2.539 57.370 54.840 -0.014 0.000 0.747 177 L CB -0.676 41.381 42.059 -0.003 0.000 0.896 177 L HN 0.353 nan 8.230 nan 0.000 0.432 178 D N -0.017 120.395 120.400 0.020 0.000 2.104 178 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 178 D C 2.164 178.466 176.300 0.003 0.000 0.994 178 D CA 1.656 55.678 54.000 0.037 0.000 0.830 178 D CB -0.187 40.691 40.800 0.130 0.000 0.959 178 D HN 0.517 nan 8.370 nan 0.000 0.452 179 A N 0.940 123.754 122.820 -0.010 0.000 1.972 179 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 179 A C 2.060 179.621 177.584 -0.038 0.000 1.169 179 A CA 1.308 53.328 52.037 -0.027 0.000 0.635 179 A CB -0.385 18.595 19.000 -0.033 0.000 0.810 179 A HN 0.209 nan 8.150 nan 0.000 0.446 180 E N -0.501 119.678 120.200 -0.034 0.000 2.072 180 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 180 E C 2.311 178.884 176.600 -0.045 0.000 0.982 180 E CA 0.754 57.130 56.400 -0.039 0.000 0.803 180 E CB -0.161 29.519 29.700 -0.033 0.000 0.755 180 E HN 0.540 nan 8.360 nan 0.000 0.453 181 R N 0.568 121.045 120.500 -0.038 0.000 2.113 181 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 181 R C 2.424 178.687 176.300 -0.060 0.000 1.142 181 R CA 1.433 57.507 56.100 -0.043 0.000 0.953 181 R CB -0.434 29.847 30.300 -0.032 0.000 0.860 181 R HN 0.214 nan 8.270 nan 0.000 0.438 182 I N 0.373 120.906 120.570 -0.062 0.000 2.226 182 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 182 I C 2.601 178.644 176.117 -0.123 0.000 1.100 182 I CA 1.813 63.060 61.300 -0.089 0.000 1.374 182 I CB -0.544 37.409 38.000 -0.077 0.000 1.057 182 I HN 0.412 nan 8.210 nan 0.000 0.413 183 T N -1.028 113.467 114.554 -0.099 0.000 2.812 183 T HA -0.009 4.341 4.350 -0.000 0.000 0.264 183 T C 2.031 176.666 174.700 -0.109 0.000 1.042 183 T CA 0.813 62.850 62.100 -0.105 0.000 1.140 183 T CB -0.492 68.330 68.868 -0.076 0.000 0.870 183 T HN 0.308 nan 8.240 nan 0.000 0.445 184 A N 0.632 123.400 122.820 -0.087 0.000 1.933 184 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 184 A C 2.686 180.210 177.584 -0.101 0.000 1.175 184 A CA 1.473 53.462 52.037 -0.080 0.000 0.628 184 A CB -1.457 17.508 19.000 -0.059 0.000 0.814 184 A HN 0.685 nan 8.150 nan 0.000 0.444 185 C N -0.803 118.425 119.300 -0.120 0.000 2.432 185 C HA 0.092 4.552 4.460 -0.000 0.000 0.282 185 C C 2.388 177.223 174.990 -0.259 0.000 1.388 185 C CA 0.610 59.547 59.018 -0.135 0.000 1.777 185 C CB -1.254 26.433 27.740 -0.088 0.000 1.882 185 C HN 0.594 nan 8.230 nan 0.000 0.520 186 L N 0.349 121.366 121.223 -0.344 0.000 2.446 186 L HA 0.037 4.377 4.340 -0.000 0.000 0.219 186 L C 2.745 179.471 176.870 -0.240 0.000 1.116 186 L CA 0.781 55.337 54.840 -0.473 0.000 0.844 186 L CB -0.688 41.128 42.059 -0.405 0.000 0.970 186 L HN 0.276 nan 8.230 nan 0.000 0.457 187 A N 0.265 122.994 122.820 -0.152 0.000 1.948 187 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 187 A C 1.417 178.969 177.584 -0.052 0.000 1.177 187 A CA 1.969 53.954 52.037 -0.087 0.000 0.636 187 A CB -0.273 18.687 19.000 -0.067 0.000 0.815 187 A HN 0.423 nan 8.150 nan 0.000 0.449 188 D N -1.497 118.882 120.400 -0.036 0.000 2.501 188 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 188 D C 0.411 176.739 176.300 0.048 0.000 1.198 188 D CA -0.318 53.685 54.000 0.005 0.000 0.830 188 D CB -0.123 40.684 40.800 0.010 0.000 1.014 188 D HN 0.409 nan 8.370 nan 0.000 0.496 189 R N 1.625 122.153 120.500 0.046 0.000 2.500 189 R HA -0.091 4.249 4.340 -0.000 0.000 0.281 189 R C 0.002 176.375 176.300 0.121 0.000 0.953 189 R CA 0.651 56.829 56.100 0.131 0.000 1.108 189 R CB 0.364 30.704 30.300 0.066 0.000 0.901 189 R HN -0.090 nan 8.270 nan 0.000 0.410 190 Q N 3.860 123.756 119.800 0.161 0.000 2.297 190 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 190 Q C -2.297 173.778 176.000 0.125 0.000 1.051 190 Q CA -2.359 53.516 55.803 0.120 0.000 0.869 190 Q CB 1.441 30.246 28.738 0.111 0.000 1.346 190 Q HN 0.543 nan 8.270 nan 0.000 0.457 191 P HA 0.092 nan 4.420 nan 0.000 0.264 191 P C 0.339 177.693 177.300 0.090 0.000 1.193 191 P CA 1.036 64.188 63.100 0.085 0.000 0.763 191 P CB 0.276 32.013 31.700 0.061 0.000 0.810 192 G N 1.314 110.172 108.800 0.098 0.000 2.141 192 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.231 192 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.231 192 G C -0.062 174.901 174.900 0.105 0.000 0.984 192 G CA -0.370 44.781 45.100 0.086 0.000 0.660 192 G HN 0.547 nan 8.290 nan 0.000 0.525 193 E N -1.563 118.729 120.200 0.154 0.000 2.227 193 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 193 E C -0.760 175.974 176.600 0.223 0.000 0.990 193 E CA -0.939 55.548 56.400 0.145 0.000 0.856 193 E CB 1.515 31.329 29.700 0.191 0.000 1.159 193 E HN 0.277 nan 8.360 nan 0.000 0.401 194 W N 1.924 123.113 121.300 -0.185 0.000 3.097 194 W HA 0.382 5.042 4.660 -0.000 0.000 0.335 194 W C -1.987 174.357 176.519 -0.291 0.000 1.114 194 W CA -0.435 56.850 57.345 -0.099 0.000 1.231 194 W CB 1.038 30.456 29.460 -0.070 0.000 1.388 194 W HN 0.414 nan 8.180 nan 0.000 0.485 195 Y N 5.926 125.915 120.300 -0.519 0.000 2.376 195 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 195 Y C -0.216 175.190 175.900 -0.823 0.000 0.965 195 Y CA -0.967 56.843 58.100 -0.483 0.000 1.078 195 Y CB 1.643 39.965 38.460 -0.231 0.000 1.193 195 Y HN 0.137 nan 8.280 nan 0.000 0.452 196 L N 3.360 124.276 121.223 -0.512 0.000 2.295 196 L HA 0.714 5.054 4.340 -0.000 0.000 0.285 196 L C -0.106 176.675 176.870 -0.149 0.000 1.035 196 L CA -0.921 53.690 54.840 -0.383 0.000 0.806 196 L CB 1.336 43.235 42.059 -0.266 0.000 1.214 196 L HN 0.783 nan 8.230 nan 0.000 0.426 197 A N 2.509 125.258 122.820 -0.120 0.000 2.260 197 A HA 0.348 4.668 4.320 -0.000 0.000 0.312 197 A C -0.751 176.798 177.584 -0.057 0.000 1.321 197 A CA -0.409 51.588 52.037 -0.068 0.000 0.928 197 A CB 0.200 19.164 19.000 -0.060 0.000 1.158 197 A HN 0.630 nan 8.150 nan 0.000 0.542 198 D N 2.696 123.069 120.400 -0.046 0.000 2.349 198 D HA 0.556 5.196 4.640 -0.000 0.000 0.232 198 D C 0.550 176.831 176.300 -0.032 0.000 1.071 198 D CA 0.182 54.160 54.000 -0.037 0.000 0.832 198 D CB 1.603 42.383 40.800 -0.034 0.000 1.086 198 D HN 0.365 nan 8.370 nan 0.000 0.504 199 A N 3.712 126.511 122.820 -0.035 0.000 2.348 199 A HA 0.159 4.479 4.320 -0.000 0.000 0.224 199 A C 0.666 178.236 177.584 -0.024 0.000 1.227 199 A CA -0.223 51.788 52.037 -0.044 0.000 0.885 199 A CB -0.659 18.296 19.000 -0.075 0.000 0.933 199 A HN 0.756 nan 8.150 nan 0.000 0.506 200 N N 1.045 119.745 118.700 0.000 0.000 2.714 200 N HA -0.231 4.509 4.740 -0.000 0.000 0.252 200 N C -0.012 175.501 175.510 0.005 0.000 1.014 200 N CA 0.953 54.030 53.050 0.044 0.000 0.735 200 N CB -1.883 36.666 38.487 0.102 0.000 0.924 200 N HN 0.712 nan 8.380 nan 0.000 0.540 201 N N -3.164 115.509 118.700 -0.044 0.000 2.776 201 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 201 N C 0.774 176.245 175.510 -0.064 0.000 1.112 201 N CA 0.558 53.563 53.050 -0.075 0.000 0.733 201 N CB -0.985 37.443 38.487 -0.098 0.000 1.097 201 N HN 0.673 nan 8.380 nan 0.000 0.558 202 G N -0.484 108.276 108.800 -0.067 0.000 3.192 202 G HA2 0.350 4.310 3.960 -0.000 0.000 0.239 202 G HA3 0.350 4.310 3.960 -0.000 0.000 0.239 202 G C 0.356 175.177 174.900 -0.133 0.000 1.084 202 G CA -0.097 44.958 45.100 -0.074 0.000 0.784 202 G HN 0.135 nan 8.290 nan 0.000 0.540 203 L N 1.903 123.027 121.223 -0.166 0.000 2.334 203 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 203 L C 0.860 177.662 176.870 -0.114 0.000 1.036 203 L CA -0.973 53.719 54.840 -0.247 0.000 0.807 203 L CB 1.654 43.539 42.059 -0.290 0.000 1.231 203 L HN 0.061 nan 8.230 nan 0.000 0.438 204 T N -1.586 112.929 114.554 -0.064 0.000 2.813 204 T HA 0.176 4.526 4.350 -0.000 0.000 0.297 204 T C 1.278 175.993 174.700 0.025 0.000 1.036 204 T CA -0.830 61.270 62.100 0.001 0.000 1.044 204 T CB 1.392 70.281 68.868 0.035 0.000 0.993 204 T HN 0.274 nan 8.240 nan 0.000 0.535 205 V N 1.047 120.976 119.914 0.025 0.000 2.407 205 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 205 V C 2.897 179.021 176.094 0.050 0.000 1.055 205 V CA 2.127 64.446 62.300 0.031 0.000 1.049 205 V CB -1.026 30.812 31.823 0.024 0.000 0.662 205 V HN 1.032 nan 8.190 nan 0.000 0.455 206 E N 0.215 120.447 120.200 0.054 0.000 2.058 206 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 206 E C 2.187 178.837 176.600 0.085 0.000 0.997 206 E CA 2.218 58.651 56.400 0.055 0.000 0.801 206 E CB -0.239 29.488 29.700 0.043 0.000 0.746 206 E HN 0.850 nan 8.360 nan 0.000 0.450 207 H N -0.391 118.676 119.070 -0.004 0.000 2.321 207 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 207 H C 1.998 177.321 175.328 -0.009 0.000 1.087 207 H CA 1.925 57.969 56.048 -0.007 0.000 1.319 207 H CB -0.049 29.710 29.762 -0.006 0.000 1.379 207 H HN 0.234 nan 8.280 nan 0.000 0.501 208 A N 0.896 123.855 122.820 0.231 0.000 1.883 208 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 208 A C 2.472 180.104 177.584 0.080 0.000 1.186 208 A CA 1.692 53.814 52.037 0.142 0.000 0.624 208 A CB -0.889 18.146 19.000 0.058 0.000 0.822 208 A HN 0.498 nan 8.150 nan 0.000 0.444 209 L N -1.430 119.825 121.223 0.054 0.000 2.141 209 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 209 L C 2.849 179.725 176.870 0.010 0.000 1.094 209 L CA 1.179 56.035 54.840 0.026 0.000 0.763 209 L CB -0.401 41.671 42.059 0.021 0.000 0.908 209 L HN 0.350 nan 8.230 nan 0.000 0.437 210 R N -0.299 120.200 120.500 -0.001 0.000 2.066 210 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 210 R C 2.331 178.603 176.300 -0.046 0.000 1.131 210 R CA 1.542 57.620 56.100 -0.037 0.000 0.955 210 R CB -0.343 29.910 30.300 -0.077 0.000 0.851 210 R HN 0.300 nan 8.270 nan 0.000 0.432 211 M N 0.551 120.128 119.600 -0.039 0.000 2.213 211 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 211 M C 1.272 177.568 176.300 -0.006 0.000 1.062 211 M CA 1.565 56.851 55.300 -0.023 0.000 1.105 211 M CB 0.118 32.748 32.600 0.050 0.000 1.385 211 M HN 0.075 nan 8.290 nan 0.000 0.417 212 L N -0.233 120.993 121.223 0.005 0.000 2.072 212 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 212 L C 2.690 179.554 176.870 -0.009 0.000 1.079 212 L CA 1.643 56.483 54.840 -0.001 0.000 0.752 212 L CB -1.248 40.814 42.059 0.006 0.000 0.906 212 L HN 0.333 nan 8.230 nan 0.000 0.436 213 S N -0.807 114.886 115.700 -0.011 0.000 2.382 213 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 213 S C 1.999 176.586 174.600 -0.021 0.000 1.027 213 S CA 1.158 59.349 58.200 -0.015 0.000 0.991 213 S CB -0.208 62.983 63.200 -0.016 0.000 0.823 213 S HN 0.340 nan 8.310 nan 0.000 0.469 214 L N 0.865 122.071 121.223 -0.028 0.000 2.217 214 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 214 L C 0.722 177.574 176.870 -0.030 0.000 1.107 214 L CA 0.212 55.032 54.840 -0.032 0.000 0.783 214 L CB -0.320 41.714 42.059 -0.043 0.000 0.919 214 L HN 0.239 nan 8.230 nan 0.000 0.442 215 L N 1.918 123.124 121.223 -0.027 0.000 2.490 215 L HA 0.064 4.404 4.340 -0.000 0.000 0.274 215 L C -1.731 175.122 176.870 -0.029 0.000 1.201 215 L CA -1.477 53.344 54.840 -0.030 0.000 0.869 215 L CB 0.009 42.050 42.059 -0.029 0.000 1.123 215 L HN -0.070 nan 8.230 nan 0.000 0.484 216 P HA 0.219 nan 4.420 nan 0.000 0.275 216 P C -2.570 174.715 177.300 -0.026 0.000 1.227 216 P CA -1.346 61.737 63.100 -0.028 0.000 0.781 216 P CB 0.054 31.734 31.700 -0.032 0.000 0.906 217 P HA 0.234 nan 4.420 nan 0.000 0.272 217 P C 0.832 178.122 177.300 -0.016 0.000 1.223 217 P CA 0.566 63.657 63.100 -0.015 0.000 0.784 217 P CB 0.191 31.885 31.700 -0.011 0.000 0.923 218 G N 0.212 109.004 108.800 -0.013 0.000 2.144 218 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 218 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 218 G C -0.248 174.642 174.900 -0.016 0.000 0.988 218 G CA -0.501 44.593 45.100 -0.010 0.000 0.659 218 G HN 0.411 nan 8.290 nan 0.000 0.522 219 L N 0.520 121.729 121.223 -0.025 0.000 2.379 219 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 219 L C -0.088 176.766 176.870 -0.026 0.000 1.084 219 L CA -0.768 54.048 54.840 -0.039 0.000 0.802 219 L CB 1.244 43.268 42.059 -0.059 0.000 1.175 219 L HN 0.118 nan 8.230 nan 0.000 0.448 220 D N 2.906 123.289 120.400 -0.028 0.000 2.477 220 D HA 0.467 5.107 4.640 -0.000 0.000 0.239 220 D C -1.225 175.053 176.300 -0.038 0.000 1.102 220 D CA -0.171 53.827 54.000 -0.002 0.000 0.901 220 D CB 0.774 41.600 40.800 0.044 0.000 1.026 220 D HN 0.272 nan 8.370 nan 0.000 0.515 221 I N 2.943 123.475 120.570 -0.062 0.000 2.722 221 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 221 I C -1.584 174.463 176.117 -0.116 0.000 1.161 221 I CA -0.730 60.501 61.300 -0.116 0.000 1.032 221 I CB 2.259 40.197 38.000 -0.104 0.000 1.244 221 I HN 0.051 nan 8.210 nan 0.000 0.421 222 V N 7.054 126.846 119.914 -0.204 0.000 2.435 222 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 222 V C -0.514 175.514 176.094 -0.111 0.000 1.030 222 V CA -0.753 61.471 62.300 -0.127 0.000 0.881 222 V CB 1.548 33.289 31.823 -0.137 0.000 0.983 222 V HN 0.610 nan 8.190 nan 0.000 0.445 223 L N 4.752 125.945 121.223 -0.050 0.000 2.292 223 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 223 L C -0.098 176.754 176.870 -0.030 0.000 1.065 223 L CA 0.391 55.205 54.840 -0.043 0.000 0.806 223 L CB 1.118 43.162 42.059 -0.025 0.000 1.175 223 L HN 0.842 nan 8.230 nan 0.000 0.431 224 E N 5.043 125.221 120.200 -0.036 0.000 2.199 224 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 224 E C -0.169 176.411 176.600 -0.033 0.000 0.899 224 E CA -0.382 56.005 56.400 -0.023 0.000 0.772 224 E CB 1.518 31.211 29.700 -0.013 0.000 1.155 224 E HN 1.060 nan 8.360 nan 0.000 0.408 225 A N 4.938 127.732 122.820 -0.042 0.000 2.312 225 A HA -0.120 4.200 4.320 -0.000 0.000 0.286 225 A C -1.855 175.688 177.584 -0.068 0.000 1.425 225 A CA 0.546 52.543 52.037 -0.067 0.000 0.748 225 A CB -1.282 17.688 19.000 -0.049 0.000 1.126 225 A HN 0.706 nan 8.150 nan 0.000 0.368 226 P HA 0.044 nan 4.420 nan 0.000 0.220 226 P C 0.542 177.795 177.300 -0.079 0.000 1.152 226 P CA 1.155 64.217 63.100 -0.064 0.000 0.812 226 P CB 0.050 31.723 31.700 -0.044 0.000 0.792 227 C N -1.205 118.043 119.300 -0.087 0.000 2.889 227 C HA 0.690 5.150 4.460 -0.000 0.000 0.307 227 C C 1.786 176.712 174.990 -0.106 0.000 1.251 227 C CA -0.139 58.829 59.018 -0.082 0.000 1.593 227 C CB 1.342 29.046 27.740 -0.059 0.000 2.104 227 C HN 0.149 nan 8.230 nan 0.000 0.476 228 A N 0.947 123.716 122.820 -0.084 0.000 2.169 228 A HA 0.332 4.652 4.320 -0.000 0.000 0.212 228 A C 0.839 178.358 177.584 -0.108 0.000 1.153 228 A CA 0.993 52.975 52.037 -0.091 0.000 0.756 228 A CB -0.188 18.779 19.000 -0.054 0.000 0.813 228 A HN 1.134 nan 8.150 nan 0.000 0.471 229 S N -4.009 111.634 115.700 -0.096 0.000 2.618 229 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 229 S C 0.159 174.721 174.600 -0.062 0.000 1.138 229 S CA -0.685 57.473 58.200 -0.070 0.000 0.844 229 S CB 0.198 63.415 63.200 0.028 0.000 1.127 229 S HN 0.318 nan 8.310 nan 0.000 0.474 230 W N 1.110 122.406 121.300 -0.007 0.000 2.318 230 W HA -0.074 4.586 4.660 -0.000 0.000 0.313 230 W C 2.821 179.340 176.519 -0.000 0.000 1.221 230 W CA 1.842 59.185 57.345 -0.003 0.000 1.266 230 W CB -0.592 28.867 29.460 -0.002 0.000 1.150 230 W HN 0.918 nan 8.180 nan 0.000 0.496 231 A N 0.129 123.094 122.820 0.243 0.000 1.933 231 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 231 A C 1.738 179.377 177.584 0.092 0.000 1.175 231 A CA 1.864 53.986 52.037 0.142 0.000 0.628 231 A CB -0.753 18.308 19.000 0.101 0.000 0.814 231 A HN 0.407 nan 8.150 nan 0.000 0.444 232 E N -0.843 119.396 120.200 0.065 0.000 2.106 232 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 232 E C 2.031 178.647 176.600 0.028 0.000 0.984 232 E CA 1.535 57.955 56.400 0.033 0.000 0.806 232 E CB -0.259 29.447 29.700 0.009 0.000 0.750 232 E HN 0.588 nan 8.360 nan 0.000 0.458 233 T N 1.276 115.844 114.554 0.024 0.000 2.777 233 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 233 T C 1.653 176.386 174.700 0.054 0.000 1.040 233 T CA 0.919 63.027 62.100 0.013 0.000 1.141 233 T CB -0.054 68.790 68.868 -0.040 0.000 0.868 233 T HN 0.080 nan 8.240 nan 0.000 0.444 234 K N 1.094 121.552 120.400 0.096 0.000 2.103 234 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 234 K C 2.739 179.374 176.600 0.058 0.000 1.048 234 K CA 1.254 57.594 56.287 0.089 0.000 0.930 234 K CB -0.385 32.175 32.500 0.100 0.000 0.716 234 K HN 0.239 nan 8.250 nan 0.000 0.444 235 S N 1.419 117.149 115.700 0.050 0.000 2.356 235 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 235 S C 1.981 176.599 174.600 0.031 0.000 1.032 235 S CA 0.941 59.163 58.200 0.037 0.000 1.005 235 S CB -0.193 63.027 63.200 0.033 0.000 0.867 235 S HN 0.254 nan 8.310 nan 0.000 0.449 236 L N 2.075 123.315 121.223 0.028 0.000 2.046 236 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 236 L C 2.356 179.240 176.870 0.024 0.000 1.077 236 L CA 2.069 56.923 54.840 0.022 0.000 0.747 236 L CB -0.861 41.206 42.059 0.015 0.000 0.896 236 L HN 0.251 nan 8.230 nan 0.000 0.432 237 R N 0.512 121.030 120.500 0.030 0.000 2.103 237 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 237 R C 2.116 178.434 176.300 0.030 0.000 1.142 237 R CA 1.747 57.867 56.100 0.033 0.000 0.960 237 R CB -1.047 29.280 30.300 0.045 0.000 0.858 237 R HN 0.509 nan 8.270 nan 0.000 0.439 238 A N -0.343 122.495 122.820 0.030 0.000 2.125 238 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 238 A C 1.646 179.243 177.584 0.021 0.000 1.156 238 A CA 1.541 53.594 52.037 0.026 0.000 0.671 238 A CB -0.195 18.821 19.000 0.025 0.000 0.794 238 A HN 0.352 nan 8.150 nan 0.000 0.459 239 R N -2.433 118.079 120.500 0.020 0.000 2.629 239 R HA 0.253 4.593 4.340 -0.000 0.000 0.408 239 R C -0.856 175.453 176.300 0.016 0.000 1.057 239 R CA -0.012 56.098 56.100 0.017 0.000 1.119 239 R CB 0.835 31.145 30.300 0.017 0.000 1.403 239 R HN 0.380 nan 8.270 nan 0.000 0.576 240 C N -0.534 118.776 119.300 0.017 0.000 2.431 240 C HA 0.706 5.166 4.460 -0.000 0.000 0.321 240 C C 1.083 176.083 174.990 0.016 0.000 1.202 240 C CA -0.377 58.650 59.018 0.015 0.000 1.398 240 C CB 1.283 29.032 27.740 0.016 0.000 2.047 240 C HN 0.540 nan 8.230 nan 0.000 0.465 241 A N 4.377 127.206 122.820 0.014 0.000 2.169 241 A HA 0.381 4.701 4.320 -0.000 0.000 0.210 241 A C 0.415 178.009 177.584 0.017 0.000 1.168 241 A CA 0.303 52.349 52.037 0.015 0.000 0.813 241 A CB -0.127 18.880 19.000 0.012 0.000 0.861 241 A HN 0.685 nan 8.150 nan 0.000 0.481 242 L N 1.156 122.388 121.223 0.014 0.000 2.417 242 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 242 L C -2.162 174.722 176.870 0.023 0.000 1.158 242 L CA -1.728 53.120 54.840 0.014 0.000 0.819 242 L CB 0.033 42.093 42.059 0.003 0.000 1.112 242 L HN 0.046 nan 8.230 nan 0.000 0.458 243 P HA 0.206 nan 4.420 nan 0.000 0.271 243 P C -1.042 176.282 177.300 0.039 0.000 1.216 243 P CA -0.311 62.818 63.100 0.049 0.000 0.776 243 P CB 0.650 32.397 31.700 0.079 0.000 0.881 244 L N 3.313 124.561 121.223 0.042 0.000 2.341 244 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 244 L C -0.864 176.032 176.870 0.044 0.000 1.005 244 L CA -0.694 54.165 54.840 0.031 0.000 0.818 244 L CB 1.546 43.618 42.059 0.022 0.000 1.259 244 L HN 0.254 nan 8.230 nan 0.000 0.418 245 L N 4.991 126.237 121.223 0.039 0.000 2.322 245 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 245 L C -1.193 175.683 176.870 0.010 0.000 1.014 245 L CA -0.330 54.539 54.840 0.049 0.000 0.815 245 L CB 1.178 43.292 42.059 0.092 0.000 1.247 245 L HN 0.550 nan 8.230 nan 0.000 0.421 246 L N 4.319 125.540 121.223 -0.003 0.000 2.343 246 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 246 L C -0.327 176.519 176.870 -0.041 0.000 1.056 246 L CA -0.205 54.603 54.840 -0.055 0.000 0.804 246 L CB 1.653 43.658 42.059 -0.089 0.000 1.203 246 L HN 0.718 nan 8.230 nan 0.000 0.440 247 D N -0.249 120.108 120.400 -0.071 0.000 2.880 247 D HA -0.007 4.633 4.640 -0.000 0.000 0.168 247 D C 1.366 177.621 176.300 -0.075 0.000 1.452 247 D CA 0.135 54.117 54.000 -0.029 0.000 1.553 247 D CB 0.208 41.021 40.800 0.021 0.000 1.386 247 D HN 0.468 nan 8.370 nan 0.000 0.208 248 E N 0.361 120.481 120.200 -0.134 0.000 2.147 248 E HA -0.110 4.239 4.350 -0.000 0.000 0.199 248 E C 2.035 178.493 176.600 -0.237 0.000 1.005 248 E CA 1.005 57.249 56.400 -0.260 0.000 0.810 248 E CB -0.197 29.297 29.700 -0.343 0.000 0.736 248 E HN 0.351 nan 8.360 nan 0.000 0.460 249 L N 0.373 121.409 121.223 -0.312 0.000 2.465 249 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 249 L C 0.292 177.045 176.870 -0.195 0.000 1.145 249 L CA 0.106 54.659 54.840 -0.478 0.000 0.834 249 L CB -0.023 41.384 42.059 -1.086 0.000 0.944 249 L HN 0.106 nan 8.230 nan 0.000 0.451 250 I N 0.251 120.771 120.570 -0.083 0.000 2.337 250 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 250 I C 0.479 176.629 176.117 0.055 0.000 1.041 250 I CA 0.300 61.635 61.300 0.058 0.000 1.199 250 I CB 1.260 39.292 38.000 0.054 0.000 1.370 250 I HN 0.253 nan 8.210 nan 0.000 0.470 251 Q N 2.601 122.457 119.800 0.094 0.000 2.532 251 Q HA 0.097 4.437 4.340 -0.000 0.000 0.247 251 Q C 0.717 176.784 176.000 0.112 0.000 0.872 251 Q CA 0.388 56.242 55.803 0.085 0.000 0.963 251 Q CB 0.896 29.676 28.738 0.070 0.000 1.159 251 Q HN 0.765 nan 8.270 nan 0.000 0.598 252 T N -1.736 112.895 114.554 0.129 0.000 2.937 252 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 252 T C 0.549 175.314 174.700 0.109 0.000 1.012 252 T CA -0.598 61.583 62.100 0.136 0.000 0.997 252 T CB 1.469 70.416 68.868 0.132 0.000 1.136 252 T HN -0.147 nan 8.240 nan 0.000 0.551 253 E N 0.436 120.694 120.200 0.097 0.000 2.150 253 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 253 E C 2.351 178.985 176.600 0.057 0.000 0.985 253 E CA 1.721 58.157 56.400 0.060 0.000 0.814 253 E CB -0.630 29.094 29.700 0.040 0.000 0.752 253 E HN 0.908 nan 8.360 nan 0.000 0.466 254 T N -1.028 113.563 114.554 0.062 0.000 2.951 254 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 254 T C 1.227 175.940 174.700 0.022 0.000 1.073 254 T CA 1.057 63.176 62.100 0.031 0.000 1.134 254 T CB -0.158 68.723 68.868 0.021 0.000 0.884 254 T HN -0.075 nan 8.240 nan 0.000 0.479 255 D N 1.277 121.728 120.400 0.084 0.000 2.117 255 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 255 D C 1.971 178.383 176.300 0.187 0.000 0.987 255 D CA 0.675 54.779 54.000 0.174 0.000 0.829 255 D CB -0.425 40.583 40.800 0.348 0.000 0.961 255 D HN 0.274 nan 8.370 nan 0.000 0.460 256 L N 0.975 122.279 121.223 0.136 0.000 2.093 256 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 256 L C 2.044 178.957 176.870 0.071 0.000 1.085 256 L CA 1.099 56.008 54.840 0.114 0.000 0.755 256 L CB -0.424 41.678 42.059 0.071 0.000 0.904 256 L HN -0.043 nan 8.230 nan 0.000 0.435 257 I N -0.165 120.426 120.570 0.035 0.000 2.226 257 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 257 I C 2.645 178.749 176.117 -0.021 0.000 1.100 257 I CA 1.431 62.735 61.300 0.006 0.000 1.374 257 I CB -1.885 36.112 38.000 -0.005 0.000 1.057 257 I HN 0.314 nan 8.210 nan 0.000 0.413 258 A N 1.006 123.783 122.820 -0.071 0.000 1.902 258 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 258 A C 2.595 180.128 177.584 -0.085 0.000 1.181 258 A CA 2.011 53.943 52.037 -0.175 0.000 0.623 258 A CB -0.769 17.971 19.000 -0.434 0.000 0.818 258 A HN 0.419 nan 8.150 nan 0.000 0.443 259 A N -0.115 122.741 122.820 0.059 0.000 1.902 259 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 259 A C 2.115 179.760 177.584 0.102 0.000 1.181 259 A CA 1.549 53.705 52.037 0.197 0.000 0.623 259 A CB -0.602 18.576 19.000 0.296 0.000 0.818 259 A HN 0.508 nan 8.150 nan 0.000 0.443 260 I N -1.090 119.518 120.570 0.063 0.000 2.142 260 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 260 I C 2.634 178.765 176.117 0.024 0.000 1.078 260 I CA 1.729 63.053 61.300 0.040 0.000 1.343 260 I CB -0.279 37.738 38.000 0.028 0.000 1.046 260 I HN 0.302 nan 8.210 nan 0.000 0.405 261 R N 1.393 121.895 120.500 0.005 0.000 2.119 261 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 261 R C 1.381 177.682 176.300 0.000 0.000 1.146 261 R CA 1.975 58.071 56.100 -0.008 0.000 0.962 261 R CB -0.507 29.772 30.300 -0.035 0.000 0.863 261 R HN 0.299 nan 8.270 nan 0.000 0.442 262 D N 0.019 120.425 120.400 0.011 0.000 2.339 262 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 262 D C -0.286 176.043 176.300 0.050 0.000 1.050 262 D CA 0.490 54.508 54.000 0.030 0.000 0.856 262 D CB -0.178 40.648 40.800 0.044 0.000 0.922 262 D HN 0.284 nan 8.370 nan 0.000 0.518 263 D N 0.475 120.904 120.400 0.049 0.000 2.704 263 D HA -0.217 4.423 4.640 -0.000 0.000 0.232 263 D C 0.817 177.157 176.300 0.067 0.000 1.183 263 D CA 0.055 54.086 54.000 0.052 0.000 0.647 263 D CB -0.964 39.859 40.800 0.039 0.000 1.013 263 D HN 0.144 nan 8.370 nan 0.000 0.415 264 L N -0.021 121.259 121.223 0.095 0.000 2.341 264 L HA 0.219 4.559 4.340 -0.000 0.000 0.214 264 L C 0.875 177.795 176.870 0.083 0.000 1.115 264 L CA 1.330 56.237 54.840 0.112 0.000 0.820 264 L CB 0.146 42.324 42.059 0.198 0.000 0.944 264 L HN 0.691 nan 8.230 nan 0.000 0.452 265 C N -4.363 114.982 119.300 0.075 0.000 3.311 265 C HA 0.474 4.934 4.460 -0.000 0.000 0.325 265 C C 0.340 175.363 174.990 0.055 0.000 1.352 265 C CA -0.849 58.204 59.018 0.059 0.000 1.308 265 C CB 0.944 28.716 27.740 0.054 0.000 1.619 265 C HN 0.226 nan 8.230 nan 0.000 0.469 266 D N 0.417 120.849 120.400 0.055 0.000 2.398 266 D HA 0.390 5.030 4.640 -0.000 0.000 0.210 266 D C 0.693 177.027 176.300 0.057 0.000 1.094 266 D CA 0.910 54.944 54.000 0.056 0.000 0.839 266 D CB 1.271 42.109 40.800 0.063 0.000 0.963 266 D HN 1.108 nan 8.370 nan 0.000 0.506 267 G N 0.050 108.884 108.800 0.058 0.000 2.601 267 G HA2 0.438 4.398 3.960 -0.000 0.000 0.291 267 G HA3 0.438 4.398 3.960 -0.000 0.000 0.291 267 G C -2.039 172.889 174.900 0.047 0.000 1.456 267 G CA -0.492 44.641 45.100 0.056 0.000 0.804 267 G HN -0.002 nan 8.290 nan 0.000 0.499 268 V N -0.222 119.712 119.914 0.034 0.000 2.808 268 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 268 V C 0.305 176.414 176.094 0.025 0.000 1.099 268 V CA 0.120 62.436 62.300 0.027 0.000 0.920 268 V CB 1.911 33.745 31.823 0.019 0.000 1.014 268 V HN 1.571 nan 8.190 nan 0.000 0.425 269 G N 6.687 115.505 108.800 0.031 0.000 2.391 269 G HA2 0.505 4.465 3.960 -0.000 0.000 0.305 269 G HA3 0.505 4.465 3.960 -0.000 0.000 0.305 269 G C -0.533 174.377 174.900 0.017 0.000 1.072 269 G CA -0.407 44.711 45.100 0.029 0.000 1.016 269 G HN 0.750 nan 8.290 nan 0.000 0.418 270 L N 2.728 123.949 121.223 -0.002 0.000 2.260 270 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 270 L C 0.379 177.245 176.870 -0.006 0.000 1.057 270 L CA -0.295 54.539 54.840 -0.009 0.000 0.811 270 L CB 1.045 43.083 42.059 -0.035 0.000 1.184 270 L HN 0.342 nan 8.230 nan 0.000 0.429 271 K N 2.532 122.942 120.400 0.016 0.000 2.307 271 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 271 K C 0.870 177.484 176.600 0.023 0.000 0.973 271 K CA -0.597 55.701 56.287 0.018 0.000 0.846 271 K CB 2.454 34.982 32.500 0.047 0.000 1.100 271 K HN 0.301 nan 8.250 nan 0.000 0.438 272 V N 1.565 121.482 119.914 0.005 0.000 2.250 272 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 272 V C 2.107 178.229 176.094 0.046 0.000 1.065 272 V CA 2.675 64.978 62.300 0.006 0.000 1.039 272 V CB -0.543 31.278 31.823 -0.003 0.000 0.647 272 V HN 0.948 nan 8.190 nan 0.000 0.446 273 S N -0.733 115.004 115.700 0.062 0.000 2.527 273 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 273 S C 1.843 176.508 174.600 0.109 0.000 0.985 273 S CA 1.141 59.396 58.200 0.091 0.000 0.921 273 S CB -0.214 63.040 63.200 0.089 0.000 0.772 273 S HN 0.684 nan 8.310 nan 0.000 0.529 274 K N 0.791 121.255 120.400 0.106 0.000 2.076 274 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 274 K C 1.977 178.639 176.600 0.103 0.000 1.051 274 K CA 0.979 57.332 56.287 0.110 0.000 0.949 274 K CB -0.058 32.514 32.500 0.119 0.000 0.726 274 K HN 0.218 nan 8.250 nan 0.000 0.443 275 Q N -0.598 119.256 119.800 0.090 0.000 2.269 275 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 275 Q C 1.099 177.197 176.000 0.163 0.000 0.946 275 Q CA 1.303 57.162 55.803 0.093 0.000 0.877 275 Q CB 0.607 29.364 28.738 0.031 0.000 0.963 275 Q HN 0.580 nan 8.270 nan 0.000 0.472 276 G N -0.753 108.151 108.800 0.173 0.000 2.155 276 G HA2 0.179 4.138 3.960 -0.000 0.000 0.135 276 G HA3 0.179 4.138 3.960 -0.000 0.000 0.135 276 G C 0.383 175.451 174.900 0.280 0.000 1.023 276 G CA 0.038 45.314 45.100 0.294 0.000 0.688 276 G HN 0.754 nan 8.290 nan 0.000 0.499 277 G N -1.073 107.801 108.800 0.124 0.000 2.422 277 G HA2 0.180 4.140 3.960 -0.000 0.000 0.607 277 G HA3 0.180 4.140 3.960 -0.000 0.000 0.607 277 G C 0.670 175.523 174.900 -0.078 0.000 1.270 277 G CA -0.195 44.950 45.100 0.075 0.000 0.992 277 G HN 0.768 nan 8.290 nan 0.000 0.499 278 I N 0.845 121.311 120.570 -0.173 0.000 2.179 278 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 278 I C 3.068 178.881 176.117 -0.506 0.000 1.088 278 I CA 2.700 63.703 61.300 -0.495 0.000 1.357 278 I CB -2.052 35.327 38.000 -1.034 0.000 1.051 278 I HN 0.699 nan 8.210 nan 0.000 0.409 279 T N 2.753 117.143 114.554 -0.273 0.000 2.607 279 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 279 T C -0.292 174.160 174.700 -0.413 0.000 1.049 279 T CA 2.046 64.021 62.100 -0.208 0.000 1.162 279 T CB -1.519 67.343 68.868 -0.009 0.000 0.863 279 T HN 0.331 nan 8.240 nan 0.000 0.424 280 P HA 0.044 nan 4.420 nan 0.000 0.225 280 P C 1.540 178.698 177.300 -0.238 0.000 1.156 280 P CA 0.875 63.713 63.100 -0.437 0.000 0.787 280 P CB -0.149 31.321 31.700 -0.382 0.000 0.802 281 M N -0.693 118.775 119.600 -0.221 0.000 2.175 281 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 281 M C 2.307 178.489 176.300 -0.198 0.000 1.063 281 M CA 1.310 56.502 55.300 -0.180 0.000 1.119 281 M CB -1.281 31.206 32.600 -0.190 0.000 1.377 281 M HN -0.004 nan 8.290 nan 0.000 0.415 282 L N -0.901 120.169 121.223 -0.256 0.000 2.072 282 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 282 L C 2.639 179.415 176.870 -0.157 0.000 1.079 282 L CA 1.020 55.724 54.840 -0.227 0.000 0.752 282 L CB -0.524 41.365 42.059 -0.283 0.000 0.906 282 L HN 0.280 nan 8.230 nan 0.000 0.436 283 R N -0.151 120.253 120.500 -0.160 0.000 2.073 283 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 283 R C 2.289 178.538 176.300 -0.086 0.000 1.134 283 R CA 1.364 57.395 56.100 -0.115 0.000 0.952 283 R CB -0.375 29.840 30.300 -0.141 0.000 0.850 283 R HN 0.472 nan 8.270 nan 0.000 0.433 284 Q N 0.160 119.905 119.800 -0.092 0.000 2.124 284 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 284 Q C 2.197 178.161 176.000 -0.061 0.000 0.977 284 Q CA 1.099 56.867 55.803 -0.058 0.000 0.850 284 Q CB -0.151 28.560 28.738 -0.046 0.000 0.901 284 Q HN 0.270 nan 8.270 nan 0.000 0.429 285 R N 0.655 121.104 120.500 -0.085 0.000 2.091 285 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 285 R C 2.191 178.450 176.300 -0.069 0.000 1.136 285 R CA 1.345 57.393 56.100 -0.086 0.000 0.959 285 R CB -0.258 29.976 30.300 -0.111 0.000 0.856 285 R HN 0.250 nan 8.270 nan 0.000 0.437 286 A N 0.810 123.592 122.820 -0.064 0.000 1.902 286 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 286 A C 2.132 179.698 177.584 -0.030 0.000 1.181 286 A CA 1.514 53.525 52.037 -0.044 0.000 0.623 286 A CB -0.466 18.511 19.000 -0.038 0.000 0.818 286 A HN 0.368 nan 8.150 nan 0.000 0.443 287 I N -0.395 120.159 120.570 -0.028 0.000 2.202 287 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 287 I C 2.966 179.076 176.117 -0.011 0.000 1.091 287 I CA 1.037 62.329 61.300 -0.013 0.000 1.368 287 I CB -0.350 37.645 38.000 -0.007 0.000 1.058 287 I HN 0.330 nan 8.210 nan 0.000 0.410 288 A N 0.745 123.553 122.820 -0.019 0.000 1.933 288 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 288 A C 2.528 180.096 177.584 -0.028 0.000 1.175 288 A CA 1.842 53.867 52.037 -0.019 0.000 0.628 288 A CB -0.850 18.133 19.000 -0.029 0.000 0.814 288 A HN 0.429 nan 8.150 nan 0.000 0.444 289 A N -0.148 122.648 122.820 -0.040 0.000 1.902 289 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 289 A C 2.472 180.051 177.584 -0.008 0.000 1.181 289 A CA 1.995 54.008 52.037 -0.040 0.000 0.623 289 A CB -0.951 18.021 19.000 -0.048 0.000 0.818 289 A HN 1.069 nan 8.150 nan 0.000 0.443 290 A N -0.423 122.395 122.820 -0.004 0.000 2.015 290 A HA 0.252 4.572 4.320 -0.000 0.000 0.219 290 A C 2.262 179.853 177.584 0.011 0.000 1.163 290 A CA 1.696 53.736 52.037 0.007 0.000 0.646 290 A CB -0.674 18.328 19.000 0.004 0.000 0.806 290 A HN 1.051 nan 8.150 nan 0.000 0.448 291 A N -1.605 121.220 122.820 0.008 0.000 2.208 291 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 291 A C 1.796 179.391 177.584 0.018 0.000 1.161 291 A CA 1.143 53.189 52.037 0.014 0.000 0.782 291 A CB -0.970 18.040 19.000 0.016 0.000 0.816 291 A HN 1.829 nan 8.150 nan 0.000 0.477 292 G N -0.920 107.890 108.800 0.016 0.000 2.179 292 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 292 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 292 G C 0.133 175.037 174.900 0.007 0.000 1.010 292 G CA 0.603 45.717 45.100 0.023 0.000 0.736 292 G HN 0.457 nan 8.290 nan 0.000 0.513 293 M N 0.666 120.263 119.600 -0.005 0.000 2.185 293 M HA 0.438 4.918 4.480 -0.000 0.000 0.357 293 M C 1.266 177.543 176.300 -0.038 0.000 1.260 293 M CA -0.551 54.747 55.300 -0.004 0.000 1.124 293 M CB 1.321 33.924 32.600 0.005 0.000 1.600 293 M HN 0.354 nan 8.290 nan 0.000 0.467 294 V N 1.988 121.884 119.914 -0.031 0.000 3.185 294 V HA 0.443 4.563 4.120 -0.000 0.000 0.305 294 V C -0.212 175.838 176.094 -0.074 0.000 1.090 294 V CA -0.473 61.778 62.300 -0.081 0.000 1.107 294 V CB 0.758 32.535 31.823 -0.076 0.000 1.061 294 V HN 0.926 nan 8.190 nan 0.000 0.480 295 M N 2.837 122.361 119.600 -0.127 0.000 2.324 295 M HA 0.417 4.897 4.480 -0.000 0.000 0.288 295 M C -0.638 175.581 176.300 -0.135 0.000 1.097 295 M CA -0.120 55.120 55.300 -0.101 0.000 0.928 295 M CB 2.294 34.827 32.600 -0.112 0.000 1.648 295 M HN 0.851 nan 8.290 nan 0.000 0.460 296 S N 2.315 117.969 115.700 -0.076 0.000 2.437 296 S HA 0.653 5.123 4.470 -0.000 0.000 0.305 296 S C -0.859 173.707 174.600 -0.057 0.000 1.109 296 S CA -0.624 57.527 58.200 -0.082 0.000 1.099 296 S CB 0.847 64.059 63.200 0.021 0.000 1.004 296 S HN 0.493 nan 8.310 nan 0.000 0.475 297 V N 6.712 126.580 119.914 -0.076 0.000 2.348 297 V HA 0.453 4.573 4.120 -0.000 0.000 0.270 297 V C 0.204 176.274 176.094 -0.040 0.000 1.037 297 V CA -0.191 62.068 62.300 -0.068 0.000 0.872 297 V CB 0.655 32.421 31.823 -0.095 0.000 1.002 297 V HN 0.904 nan 8.190 nan 0.000 0.464 298 Q N 2.730 122.513 119.800 -0.029 0.000 2.943 298 Q HA 0.614 4.954 4.340 -0.000 0.000 0.328 298 Q C -1.481 174.508 176.000 -0.018 0.000 0.934 298 Q CA -0.946 54.847 55.803 -0.016 0.000 0.782 298 Q CB 2.544 31.268 28.738 -0.024 0.000 1.470 298 Q HN 0.641 nan 8.270 nan 0.000 0.503 299 D N -0.936 119.447 120.400 -0.029 0.000 2.579 299 D HA 0.219 4.859 4.640 -0.000 0.000 0.257 299 D C 0.418 176.659 176.300 -0.097 0.000 1.176 299 D CA 0.031 54.013 54.000 -0.031 0.000 0.914 299 D CB 1.904 42.701 40.800 -0.005 0.000 1.431 299 D HN 0.585 nan 8.370 nan 0.000 0.454 300 T N -1.247 113.253 114.554 -0.090 0.000 2.622 300 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 300 T C 1.059 175.627 174.700 -0.219 0.000 1.047 300 T CA 1.388 63.370 62.100 -0.195 0.000 1.159 300 T CB -0.162 68.687 68.868 -0.031 0.000 0.863 300 T HN 0.320 nan 8.240 nan 0.000 0.422 301 V N -1.280 118.538 119.914 -0.161 0.000 3.307 301 V HA 0.625 4.745 4.120 -0.000 0.000 0.283 301 V C -0.669 175.337 176.094 -0.146 0.000 1.618 301 V CA 0.060 62.215 62.300 -0.241 0.000 1.052 301 V CB 1.449 32.907 31.823 -0.607 0.000 1.200 301 V HN 1.139 nan 8.190 nan 0.000 0.468 302 G N 1.520 110.256 108.800 -0.107 0.000 2.325 302 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 302 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 302 G C -0.507 174.398 174.900 0.008 0.000 1.274 302 G CA 0.442 45.526 45.100 -0.027 0.000 0.857 302 G HN 1.854 nan 8.290 nan 0.000 0.499 303 S N -1.154 114.567 115.700 0.035 0.000 2.521 303 S HA 0.406 4.876 4.470 -0.000 0.000 0.278 303 S C 1.330 175.970 174.600 0.067 0.000 1.140 303 S CA 0.359 58.579 58.200 0.033 0.000 1.028 303 S CB 0.719 63.932 63.200 0.020 0.000 1.203 303 S HN 0.523 nan 8.310 nan 0.000 0.491 304 Q N 0.172 120.007 119.800 0.058 0.000 2.226 304 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 304 Q C 1.850 177.936 176.000 0.142 0.000 0.975 304 Q CA 1.428 57.306 55.803 0.124 0.000 0.866 304 Q CB -0.777 27.999 28.738 0.062 0.000 0.915 304 Q HN 0.673 nan 8.270 nan 0.000 0.440 305 I N -0.727 119.885 120.570 0.071 0.000 2.233 305 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 305 I C 2.343 178.515 176.117 0.092 0.000 1.093 305 I CA 1.038 62.375 61.300 0.061 0.000 1.380 305 I CB -0.402 37.619 38.000 0.036 0.000 1.067 305 I HN 0.162 nan 8.210 nan 0.000 0.413 306 S N 0.945 116.704 115.700 0.098 0.000 2.370 306 S HA -0.263 4.206 4.470 -0.000 0.000 0.226 306 S C 2.120 176.791 174.600 0.119 0.000 1.033 306 S CA 1.581 59.837 58.200 0.093 0.000 1.011 306 S CB -0.500 62.746 63.200 0.078 0.000 0.852 306 S HN 0.451 nan 8.310 nan 0.000 0.457 307 F N 2.349 122.298 119.950 -0.002 0.000 2.234 307 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 307 F C 2.232 178.029 175.800 -0.005 0.000 1.087 307 F CA 0.920 58.914 58.000 -0.011 0.000 1.340 307 F CB -0.971 38.020 39.000 -0.015 0.000 1.031 307 F HN 0.272 nan 8.300 nan 0.000 0.500 308 A N 0.557 123.307 122.820 -0.117 0.000 1.902 308 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 308 A C 2.478 180.027 177.584 -0.059 0.000 1.181 308 A CA 1.847 53.799 52.037 -0.142 0.000 0.623 308 A CB -1.565 17.459 19.000 0.039 0.000 0.818 308 A HN 0.487 nan 8.150 nan 0.000 0.443 309 A N 0.018 122.822 122.820 -0.026 0.000 1.877 309 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 309 A C 2.143 179.673 177.584 -0.091 0.000 1.186 309 A CA 1.578 53.596 52.037 -0.031 0.000 0.620 309 A CB -0.649 18.343 19.000 -0.014 0.000 0.822 309 A HN 0.500 nan 8.150 nan 0.000 0.443 310 I N -0.935 119.563 120.570 -0.119 0.000 2.127 310 I HA -0.244 3.926 4.170 -0.000 0.000 0.241 310 I C 2.468 178.454 176.117 -0.219 0.000 1.075 310 I CA 1.381 62.601 61.300 -0.133 0.000 1.334 310 I CB -0.349 37.611 38.000 -0.066 0.000 1.040 310 I HN 0.391 nan 8.210 nan 0.000 0.405 311 L N 0.419 121.393 121.223 -0.415 0.000 2.017 311 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 311 L C 2.658 179.312 176.870 -0.360 0.000 1.073 311 L CA 2.045 56.586 54.840 -0.500 0.000 0.745 311 L CB -1.069 40.445 42.059 -0.908 0.000 0.894 311 L HN 0.257 nan 8.230 nan 0.000 0.432 312 H N -0.592 118.325 119.070 -0.255 0.000 2.352 312 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 312 H C 2.341 177.561 175.328 -0.180 0.000 1.097 312 H CA 2.160 58.096 56.048 -0.187 0.000 1.311 312 H CB -0.156 29.513 29.762 -0.156 0.000 1.377 312 H HN 0.360 nan 8.280 nan 0.000 0.504 313 L N 0.005 121.177 121.223 -0.086 0.000 2.027 313 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 313 L C 2.959 179.748 176.870 -0.135 0.000 1.074 313 L CA 0.959 55.717 54.840 -0.138 0.000 0.745 313 L CB -0.499 41.462 42.059 -0.163 0.000 0.898 313 L HN 0.188 nan 8.230 nan 0.000 0.433 314 A N -0.550 122.184 122.820 -0.142 0.000 1.978 314 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 314 A C 2.198 179.702 177.584 -0.134 0.000 1.170 314 A CA 1.894 53.847 52.037 -0.140 0.000 0.636 314 A CB -0.511 18.403 19.000 -0.143 0.000 0.810 314 A HN 0.411 nan 8.150 nan 0.000 0.448 315 Q N 0.476 120.193 119.800 -0.140 0.000 2.297 315 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 315 Q C 1.781 177.729 176.000 -0.087 0.000 0.962 315 Q CA 1.688 57.417 55.803 -0.123 0.000 0.879 315 Q CB -0.265 28.384 28.738 -0.147 0.000 0.947 315 Q HN 0.719 nan 8.270 nan 0.000 0.462 316 S N -2.260 113.390 115.700 -0.084 0.000 2.557 316 S HA 0.212 4.682 4.470 -0.000 0.000 0.223 316 S C 0.199 174.749 174.600 -0.084 0.000 0.969 316 S CA -0.484 57.673 58.200 -0.072 0.000 0.927 316 S CB 0.329 63.490 63.200 -0.066 0.000 0.806 316 S HN 0.053 nan 8.310 nan 0.000 0.489 317 T N 5.860 120.353 114.554 -0.101 0.000 2.817 317 T HA 0.375 4.725 4.350 -0.000 0.000 0.293 317 T C -2.724 171.911 174.700 -0.107 0.000 0.964 317 T CA -1.244 60.788 62.100 -0.114 0.000 1.085 317 T CB 0.969 69.756 68.868 -0.136 0.000 0.921 317 T HN 0.206 nan 8.240 nan 0.000 0.502 318 P HA 0.092 nan 4.420 nan 0.000 0.261 318 P C 0.579 177.798 177.300 -0.135 0.000 1.183 318 P CA -0.184 62.869 63.100 -0.078 0.000 0.761 318 P CB 0.714 32.366 31.700 -0.080 0.000 0.785 319 R N 3.721 124.189 120.500 -0.052 0.000 2.105 319 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 319 R C 2.207 178.459 176.300 -0.080 0.000 1.135 319 R CA 2.132 58.190 56.100 -0.071 0.000 0.967 319 R CB -1.547 28.733 30.300 -0.034 0.000 0.861 319 R HN 0.711 nan 8.270 nan 0.000 0.442 320 H N -2.029 116.994 119.070 -0.079 0.000 2.521 320 H HA 0.042 4.598 4.556 -0.000 0.000 0.286 320 H C 1.390 176.664 175.328 -0.090 0.000 1.034 320 H CA 1.387 57.390 56.048 -0.076 0.000 1.278 320 H CB -0.106 29.625 29.762 -0.052 0.000 1.386 320 H HN 0.226 nan 8.280 nan 0.000 0.567 321 L N -0.111 120.766 121.223 -0.576 0.000 2.556 321 L HA 0.198 4.538 4.340 -0.000 0.000 0.226 321 L C 0.257 176.946 176.870 -0.301 0.000 1.089 321 L CA -0.474 54.116 54.840 -0.417 0.000 0.864 321 L CB 0.343 42.128 42.059 -0.457 0.000 1.067 321 L HN 0.206 nan 8.230 nan 0.000 0.477 322 L N 1.401 122.452 121.223 -0.286 0.000 2.410 322 L HA 0.167 4.506 4.340 -0.000 0.000 0.273 322 L C 0.159 176.808 176.870 -0.369 0.000 1.152 322 L CA 0.483 55.161 54.840 -0.271 0.000 0.855 322 L CB 0.202 42.131 42.059 -0.217 0.000 1.129 322 L HN 0.027 nan 8.230 nan 0.000 0.463 323 R N 4.490 124.717 120.500 -0.456 0.000 2.724 323 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 323 R C -0.882 175.088 176.300 -0.550 0.000 1.481 323 R CA -0.307 55.305 56.100 -0.812 0.000 1.652 323 R CB -0.391 29.091 30.300 -1.362 0.000 1.175 323 R HN 0.889 nan 8.270 nan 0.000 0.613 324 C N -0.483 118.615 119.300 -0.338 0.000 0.168 324 C HA -0.118 4.341 4.460 -0.000 0.000 0.017 324 C C 0.665 175.587 174.990 -0.114 0.000 0.171 324 C CA -0.615 58.300 59.018 -0.172 0.000 0.499 324 C CB -0.837 26.853 27.740 -0.084 0.000 3.212 324 C HN 0.802 nan 8.230 nan 0.000 1.118 325 A N 1.744 124.524 122.820 -0.066 0.000 2.325 325 A HA 0.795 5.115 4.320 -0.000 0.000 0.333 325 A C -0.620 176.994 177.584 0.051 0.000 1.155 325 A CA -0.453 51.571 52.037 -0.023 0.000 0.814 325 A CB 0.852 19.829 19.000 -0.039 0.000 1.206 325 A HN 1.794 nan 8.150 nan 0.000 0.482 326 L N 1.423 122.690 121.223 0.074 0.000 2.367 326 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 326 L C -0.312 176.685 176.870 0.210 0.000 1.129 326 L CA 0.058 54.967 54.840 0.114 0.000 0.839 326 L CB 0.737 42.828 42.059 0.054 0.000 1.133 326 L HN 0.638 nan 8.230 nan 0.000 0.453 327 D N 2.692 123.214 120.400 0.202 0.000 2.411 327 D HA 0.093 4.733 4.640 -0.000 0.000 0.225 327 D C 1.127 177.417 176.300 -0.018 0.000 1.156 327 D CA 0.242 54.267 54.000 0.041 0.000 0.874 327 D CB 1.179 41.939 40.800 -0.066 0.000 1.034 327 D HN 0.763 nan 8.370 nan 0.000 0.502 328 T N 1.377 115.917 114.554 -0.023 0.000 3.007 328 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 328 T C 1.677 176.333 174.700 -0.073 0.000 1.107 328 T CA 0.605 62.692 62.100 -0.022 0.000 1.118 328 T CB -0.032 68.854 68.868 0.031 0.000 0.889 328 T HN 0.326 nan 8.240 nan 0.000 0.506 329 R N 1.190 121.569 120.500 -0.201 0.000 2.193 329 R HA 0.189 4.529 4.340 -0.000 0.000 0.229 329 R C 2.584 178.860 176.300 -0.040 0.000 1.110 329 R CA 1.036 57.046 56.100 -0.150 0.000 0.988 329 R CB -0.435 29.703 30.300 -0.269 0.000 0.871 329 R HN 0.531 nan 8.270 nan 0.000 0.458 330 A N -0.012 122.820 122.820 0.020 0.000 2.238 330 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 330 A C 1.743 179.377 177.584 0.084 0.000 1.177 330 A CA 0.607 52.701 52.037 0.095 0.000 0.804 330 A CB -0.055 19.068 19.000 0.205 0.000 0.823 330 A HN 0.180 nan 8.150 nan 0.000 0.482 331 M N -0.755 118.874 119.600 0.049 0.000 2.491 331 M HA 0.092 4.572 4.480 -0.000 0.000 0.259 331 M C 0.746 177.110 176.300 0.106 0.000 1.163 331 M CA 0.881 56.218 55.300 0.061 0.000 1.109 331 M CB 0.671 33.256 32.600 -0.025 0.000 1.353 331 M HN 0.444 nan 8.290 nan 0.000 0.500 332 T N -3.004 111.596 114.554 0.077 0.000 2.901 332 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 332 T C 0.619 175.351 174.700 0.054 0.000 1.084 332 T CA -0.380 61.778 62.100 0.097 0.000 1.008 332 T CB 1.851 70.787 68.868 0.112 0.000 1.170 332 T HN 0.159 nan 8.240 nan 0.000 0.509 333 T N -1.595 112.989 114.554 0.049 0.000 3.069 333 T HA 0.515 4.865 4.350 -0.000 0.000 0.252 333 T C 0.990 175.701 174.700 0.018 0.000 1.053 333 T CA 0.093 62.210 62.100 0.028 0.000 0.964 333 T CB -0.351 68.532 68.868 0.025 0.000 1.005 333 T HN 1.051 nan 8.240 nan 0.000 0.532 334 A N 1.743 124.577 122.820 0.025 0.000 2.483 334 A HA 0.420 4.740 4.320 -0.000 0.000 0.238 334 A C 0.331 177.914 177.584 -0.001 0.000 1.070 334 A CA -0.238 51.808 52.037 0.015 0.000 0.770 334 A CB 0.169 19.183 19.000 0.025 0.000 1.008 334 A HN 0.437 nan 8.150 nan 0.000 0.497 335 E N 2.936 123.130 120.200 -0.011 0.000 2.683 335 E HA 0.271 4.621 4.350 -0.000 0.000 0.224 335 E C -0.048 176.529 176.600 -0.039 0.000 1.046 335 E CA -0.111 56.276 56.400 -0.023 0.000 0.811 335 E CB 0.867 30.555 29.700 -0.020 0.000 1.296 335 E HN 0.681 nan 8.360 nan 0.000 0.421 336 L N -0.097 121.095 121.223 -0.051 0.000 2.463 336 L HA 0.362 4.702 4.340 -0.000 0.000 0.219 336 L C 0.877 177.661 176.870 -0.144 0.000 1.088 336 L CA 0.299 55.085 54.840 -0.091 0.000 0.849 336 L CB 0.314 42.323 42.059 -0.084 0.000 1.012 336 L HN 0.237 nan 8.230 nan 0.000 0.468 337 A N -0.261 122.492 122.820 -0.111 0.000 2.609 337 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 337 A C -1.223 176.321 177.584 -0.067 0.000 1.096 337 A CA -0.590 51.369 52.037 -0.130 0.000 0.684 337 A CB 1.300 20.199 19.000 -0.169 0.000 1.282 337 A HN 0.047 nan 8.150 nan 0.000 0.412 338 E N 0.128 120.292 120.200 -0.060 0.000 2.216 338 E HA 0.605 4.955 4.350 -0.000 0.000 0.279 338 E C -1.263 175.336 176.600 -0.001 0.000 0.997 338 E CA -0.318 56.068 56.400 -0.023 0.000 0.817 338 E CB 2.284 31.971 29.700 -0.022 0.000 1.096 338 E HN 0.514 nan 8.360 nan 0.000 0.393 339 I N 1.816 122.404 120.570 0.031 0.000 2.656 339 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 339 I C -1.397 174.753 176.117 0.054 0.000 1.144 339 I CA -0.713 60.620 61.300 0.055 0.000 1.038 339 I CB 1.901 39.964 38.000 0.104 0.000 1.244 339 I HN 0.381 nan 8.210 nan 0.000 0.420 340 D N 6.969 127.391 120.400 0.037 0.000 2.483 340 D HA 0.533 5.173 4.640 -0.000 0.000 0.220 340 D C -0.469 175.847 176.300 0.025 0.000 1.173 340 D CA 0.200 54.215 54.000 0.026 0.000 0.964 340 D CB 0.561 41.369 40.800 0.014 0.000 1.046 340 D HN 0.567 nan 8.370 nan 0.000 0.517 341 A N 4.328 127.180 122.820 0.054 0.000 3.422 341 A HA 0.342 4.662 4.320 -0.000 0.000 0.271 341 A C -2.621 175.008 177.584 0.074 0.000 1.104 341 A CA -0.944 51.135 52.037 0.069 0.000 0.899 341 A CB 0.483 19.560 19.000 0.129 0.000 1.309 341 A HN 0.305 nan 8.150 nan 0.000 0.580 342 P HA 0.405 nan 4.420 nan 0.000 0.274 342 P C -0.519 176.761 177.300 -0.034 0.000 1.246 342 P CA -0.371 62.723 63.100 -0.011 0.000 0.795 342 P CB 0.816 32.506 31.700 -0.015 0.000 1.006 343 L N 2.221 123.401 121.223 -0.071 0.000 2.454 343 L HA 0.228 4.568 4.340 -0.000 0.000 0.284 343 L C 1.324 178.152 176.870 -0.071 0.000 1.139 343 L CA 0.821 55.596 54.840 -0.108 0.000 0.911 343 L CB -1.193 40.758 42.059 -0.180 0.000 1.262 343 L HN 0.456 nan 8.230 nan 0.000 0.453 344 R N 0.881 121.345 120.500 -0.060 0.000 2.707 344 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 344 R C -0.940 175.334 176.300 -0.043 0.000 1.011 344 R CA -0.799 55.275 56.100 -0.043 0.000 0.893 344 R CB 1.323 31.605 30.300 -0.030 0.000 1.233 344 R HN 0.313 nan 8.270 nan 0.000 0.464 345 D N 0.493 120.873 120.400 -0.033 0.000 2.911 345 D HA -0.192 4.448 4.640 -0.000 0.000 0.227 345 D C 0.802 177.080 176.300 -0.037 0.000 1.164 345 D CA 2.261 56.243 54.000 -0.029 0.000 0.782 345 D CB -1.108 39.675 40.800 -0.027 0.000 1.094 345 D HN 1.114 nan 8.370 nan 0.000 0.425 346 G N -2.087 106.686 108.800 -0.045 0.000 2.229 346 G HA2 0.162 4.122 3.960 -0.000 0.000 0.189 346 G HA3 0.162 4.122 3.960 -0.000 0.000 0.189 346 G C 0.609 175.462 174.900 -0.077 0.000 1.000 346 G CA 0.557 45.627 45.100 -0.050 0.000 0.663 346 G HN 1.302 nan 8.290 nan 0.000 0.493 347 G N -0.726 108.019 108.800 -0.092 0.000 2.498 347 G HA2 0.718 4.678 3.960 -0.000 0.000 0.181 347 G HA3 0.718 4.678 3.960 -0.000 0.000 0.181 347 G C -0.683 174.153 174.900 -0.106 0.000 1.169 347 G CA 1.086 46.109 45.100 -0.128 0.000 0.992 347 G HN 1.788 nan 8.290 nan 0.000 0.490 348 A N -0.612 122.158 122.820 -0.083 0.000 2.337 348 A HA 0.864 5.184 4.320 -0.000 0.000 0.331 348 A C -0.238 177.303 177.584 -0.071 0.000 1.137 348 A CA -0.154 51.861 52.037 -0.038 0.000 0.807 348 A CB 1.574 20.621 19.000 0.078 0.000 1.250 348 A HN 1.248 nan 8.150 nan 0.000 0.468 349 S N 0.569 116.224 115.700 -0.076 0.000 2.473 349 S HA 0.619 5.089 4.470 -0.000 0.000 0.307 349 S C 0.185 174.688 174.600 -0.161 0.000 1.094 349 S CA -0.212 57.923 58.200 -0.109 0.000 1.070 349 S CB 1.543 64.697 63.200 -0.078 0.000 1.019 349 S HN 1.355 nan 8.310 nan 0.000 0.480 350 A N 5.304 127.974 122.820 -0.251 0.000 2.546 350 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 350 A C -1.909 175.533 177.584 -0.236 0.000 1.063 350 A CA -0.698 51.089 52.037 -0.418 0.000 0.757 350 A CB -0.592 18.030 19.000 -0.631 0.000 0.991 350 A HN 0.512 nan 8.150 nan 0.000 0.503 351 P HA 0.099 nan 4.420 nan 0.000 0.273 351 P C 0.609 177.931 177.300 0.036 0.000 1.250 351 P CA 0.170 63.247 63.100 -0.038 0.000 0.793 351 P CB 0.740 32.442 31.700 0.003 0.000 1.011 352 S N -2.421 113.303 115.700 0.040 0.000 2.524 352 S HA 0.091 4.560 4.470 -0.000 0.000 0.215 352 S C 0.122 174.756 174.600 0.056 0.000 0.986 352 S CA -0.361 57.870 58.200 0.050 0.000 0.911 352 S CB -0.732 62.483 63.200 0.025 0.000 0.805 352 S HN 0.325 nan 8.310 nan 0.000 0.501 353 D N 3.981 124.416 120.400 0.059 0.000 2.419 353 D HA 0.277 4.917 4.640 -0.000 0.000 0.236 353 D C -2.587 173.743 176.300 0.050 0.000 1.165 353 D CA -0.669 53.361 54.000 0.050 0.000 0.882 353 D CB 0.028 40.859 40.800 0.051 0.000 1.201 353 D HN 0.178 nan 8.370 nan 0.000 0.443 354 P HA 0.144 nan 4.420 nan 0.000 0.267 354 P C 0.689 177.994 177.300 0.009 0.000 1.200 354 P CA 0.460 63.572 63.100 0.020 0.000 0.772 354 P CB 0.639 32.352 31.700 0.023 0.000 0.855 355 G N 1.378 110.163 108.800 -0.025 0.000 2.525 355 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 355 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 355 G C 0.712 175.518 174.900 -0.156 0.000 1.238 355 G CA 0.024 45.097 45.100 -0.045 0.000 0.926 355 G HN 0.471 nan 8.290 nan 0.000 0.574 356 L N 1.625 122.806 121.223 -0.069 0.000 2.217 356 L HA 0.293 4.633 4.340 -0.000 0.000 0.211 356 L C 2.483 179.425 176.870 0.120 0.000 1.107 356 L CA 1.537 56.349 54.840 -0.046 0.000 0.783 356 L CB -0.525 41.569 42.059 0.058 0.000 0.919 356 L HN 2.206 nan 8.230 nan 0.000 0.442 357 G N 0.245 109.100 108.800 0.092 0.000 2.132 357 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.228 357 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.228 357 G C -0.009 174.930 174.900 0.065 0.000 1.000 357 G CA -0.290 44.870 45.100 0.101 0.000 0.693 357 G HN 0.185 nan 8.290 nan 0.000 0.515 358 L N -0.050 121.201 121.223 0.047 0.000 2.334 358 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 358 L C 1.013 177.861 176.870 -0.037 0.000 1.075 358 L CA -0.760 54.074 54.840 -0.010 0.000 0.804 358 L CB 1.115 43.137 42.059 -0.062 0.000 1.174 358 L HN 0.095 nan 8.230 nan 0.000 0.438 359 R N 2.588 123.051 120.500 -0.062 0.000 2.287 359 R HA 0.380 4.719 4.340 -0.000 0.000 0.316 359 R C -1.067 175.137 176.300 -0.162 0.000 1.050 359 R CA -0.594 55.459 56.100 -0.078 0.000 0.983 359 R CB 1.142 31.421 30.300 -0.035 0.000 1.140 359 R HN 0.318 nan 8.270 nan 0.000 0.528 360 V N 2.826 122.564 119.914 -0.294 0.000 2.555 360 V HA 0.012 4.132 4.120 -0.000 0.000 0.286 360 V C 0.580 176.491 176.094 -0.304 0.000 1.044 360 V CA -0.489 61.525 62.300 -0.476 0.000 1.026 360 V CB 0.981 32.114 31.823 -1.149 0.000 0.981 360 V HN 0.584 nan 8.190 nan 0.000 0.480 361 N N 4.346 122.897 118.700 -0.248 0.000 2.482 361 N HA 0.179 4.919 4.740 -0.000 0.000 0.242 361 N C 1.228 176.647 175.510 -0.153 0.000 1.100 361 N CA -0.028 52.934 53.050 -0.146 0.000 0.946 361 N CB 0.370 38.797 38.487 -0.102 0.000 1.227 361 N HN 0.503 nan 8.380 nan 0.000 0.508 362 R N 1.393 121.834 120.500 -0.099 0.000 2.120 362 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 362 R C 0.375 176.674 176.300 -0.001 0.000 1.123 362 R CA 1.149 57.229 56.100 -0.032 0.000 0.975 362 R CB 0.182 30.539 30.300 0.095 0.000 0.866 362 R HN 0.549 nan 8.270 nan 0.000 0.446 363 D N 0.704 121.104 120.400 -0.000 0.000 2.219 363 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 363 D C 1.681 177.984 176.300 0.006 0.000 0.970 363 D CA 1.136 55.145 54.000 0.015 0.000 0.851 363 D CB -0.039 40.767 40.800 0.011 0.000 0.943 363 D HN 0.242 nan 8.370 nan 0.000 0.488 364 A N 0.650 123.455 122.820 -0.024 0.000 2.066 364 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 364 A C 2.267 179.843 177.584 -0.012 0.000 1.157 364 A CA 0.521 52.543 52.037 -0.024 0.000 0.670 364 A CB -0.446 18.524 19.000 -0.049 0.000 0.804 364 A HN 0.188 nan 8.150 nan 0.000 0.453 365 L N -1.439 119.771 121.223 -0.021 0.000 2.270 365 L HA 0.280 4.620 4.340 -0.000 0.000 0.210 365 L C 1.385 178.327 176.870 0.119 0.000 1.104 365 L CA 0.397 55.245 54.840 0.014 0.000 0.804 365 L CB -1.035 40.945 42.059 -0.132 0.000 0.937 365 L HN 0.565 nan 8.230 nan 0.000 0.450 366 G N 0.294 109.162 108.800 0.112 0.000 2.756 366 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.678 366 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.678 366 G C -0.140 174.874 174.900 0.190 0.000 1.349 366 G CA -0.314 44.860 45.100 0.123 0.000 0.847 366 G HN 0.065 nan 8.290 nan 0.000 0.548 367 T N 1.816 116.445 114.554 0.125 0.000 2.928 367 T HA 0.491 4.841 4.350 -0.000 0.000 0.305 367 T C -1.505 173.236 174.700 0.069 0.000 1.035 367 T CA -0.034 62.126 62.100 0.100 0.000 1.145 367 T CB 0.164 69.059 68.868 0.046 0.000 0.963 367 T HN 0.560 nan 8.240 nan 0.000 0.545 368 P HA 0.080 nan 4.420 nan 0.000 0.269 368 P C 0.871 178.090 177.300 -0.135 0.000 1.209 368 P CA -0.325 62.613 63.100 -0.271 0.000 0.776 368 P CB 0.403 31.870 31.700 -0.389 0.000 0.876 369 V N -1.773 118.071 119.914 -0.118 0.000 3.354 369 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 369 V C 0.536 176.569 176.094 -0.102 0.000 1.159 369 V CA 1.084 63.345 62.300 -0.066 0.000 1.125 369 V CB -0.921 30.892 31.823 -0.017 0.000 0.774 369 V HN 0.425 nan 8.190 nan 0.000 0.464 370 K N -0.421 119.886 120.400 -0.155 0.000 2.587 370 K HA 0.655 4.975 4.320 -0.000 0.000 0.276 370 K C -1.189 175.222 176.600 -0.315 0.000 0.956 370 K CA 0.035 56.170 56.287 -0.254 0.000 0.857 370 K CB 2.088 34.450 32.500 -0.230 0.000 1.431 370 K HN 0.211 nan 8.250 nan 0.000 0.420 371 T N 2.545 116.805 114.554 -0.490 0.000 2.912 371 T HA 0.728 5.078 4.350 -0.000 0.000 0.299 371 T C -1.162 173.155 174.700 -0.639 0.000 1.052 371 T CA -0.439 61.437 62.100 -0.375 0.000 0.996 371 T CB 0.490 69.231 68.868 -0.211 0.000 1.070 371 T HN 0.331 nan 8.240 nan 0.000 0.465 372 F N 0.000 119.920 119.950 -0.050 0.000 2.286 372 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 372 F CA 0.000 57.976 58.000 -0.041 0.000 1.383 372 F CB 0.000 38.976 39.000 -0.039 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574