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 3fv9_1_H DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TFGD 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 0.000 176.837 176.870 -0.055 0.000 1.165 1 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 1 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 2 K N 4.670 125.042 120.400 -0.048 0.000 2.501 2 K HA 0.640 4.960 4.320 0.000 0.000 0.252 2 K C -1.183 175.391 176.600 -0.044 0.000 0.934 2 K CA -0.681 55.579 56.287 -0.045 0.000 0.797 2 K CB 1.714 34.194 32.500 -0.035 0.000 1.270 2 K HN 0.640 nan 8.250 nan 0.000 0.431 3 I N 3.615 124.157 120.570 -0.046 0.000 2.471 3 I HA 0.001 4.171 4.170 0.000 0.000 0.286 3 I C 1.373 177.472 176.117 -0.030 0.000 1.079 3 I CA 0.295 61.571 61.300 -0.041 0.000 1.398 3 I CB 1.331 39.304 38.000 -0.045 0.000 1.403 3 I HN 0.828 nan 8.210 nan 0.000 0.530 4 T N 2.861 117.400 114.554 -0.026 0.000 2.978 4 T HA 0.215 4.565 4.350 0.000 0.000 0.248 4 T C 0.690 175.387 174.700 -0.005 0.000 1.018 4 T CA -0.222 61.869 62.100 -0.015 0.000 1.026 4 T CB 0.372 69.230 68.868 -0.016 0.000 1.032 4 T HN 0.544 nan 8.240 nan 0.000 0.485 5 R N 0.124 120.617 120.500 -0.011 0.000 2.566 5 R HA 0.663 5.004 4.340 0.000 0.000 0.271 5 R C -2.169 174.128 176.300 -0.006 0.000 1.071 5 R CA -0.786 55.315 56.100 0.001 0.000 0.915 5 R CB 1.642 31.936 30.300 -0.011 0.000 1.228 5 R HN 0.277 nan 8.270 nan 0.000 0.449 6 I N 3.354 123.949 120.570 0.041 0.000 2.447 6 I HA 0.310 4.480 4.170 0.000 0.000 0.287 6 I C -0.933 175.219 176.117 0.059 0.000 1.023 6 I CA -0.825 60.501 61.300 0.044 0.000 1.083 6 I CB 2.178 40.224 38.000 0.075 0.000 1.245 6 I HN 0.419 nan 8.210 nan 0.000 0.434 7 D N 7.087 127.472 120.400 -0.025 0.000 2.217 7 D HA 0.432 5.072 4.640 0.000 0.000 0.243 7 D C -0.471 175.731 176.300 -0.164 0.000 1.054 7 D CA -0.290 53.632 54.000 -0.130 0.000 0.838 7 D CB 2.692 43.386 40.800 -0.177 0.000 1.162 7 D HN 0.146 nan 8.370 nan 0.000 0.472 8 I N 3.059 123.515 120.570 -0.189 0.000 2.321 8 I HA 0.193 4.364 4.170 0.000 0.000 0.291 8 I C 0.401 176.384 176.117 -0.223 0.000 0.998 8 I CA -0.444 60.808 61.300 -0.080 0.000 1.227 8 I CB 0.659 38.690 38.000 0.051 0.000 1.368 8 I HN 0.204 nan 8.210 nan 0.000 0.466 9 H N 5.649 124.790 119.070 0.117 0.000 2.492 9 H HA 0.494 5.050 4.556 0.000 0.000 0.345 9 H C -0.399 174.990 175.328 0.101 0.000 1.136 9 H CA -0.787 55.330 56.048 0.115 0.000 1.202 9 H CB 2.805 32.663 29.762 0.160 0.000 1.524 9 H HN 0.459 nan 8.280 nan 0.000 0.506 10 R N 1.642 122.256 120.500 0.191 0.000 2.437 10 R HA 0.370 4.711 4.340 0.000 0.000 0.310 10 R C -1.214 175.161 176.300 0.126 0.000 0.955 10 R CA -0.370 55.812 56.100 0.137 0.000 0.851 10 R CB 1.628 31.984 30.300 0.093 0.000 1.161 10 R HN 0.681 nan 8.270 nan 0.000 0.446 11 T N 2.126 116.747 114.554 0.113 0.000 2.916 11 T HA 0.164 4.514 4.350 0.000 0.000 0.305 11 T C -1.490 173.258 174.700 0.080 0.000 1.119 11 T CA -0.652 61.501 62.100 0.088 0.000 1.008 11 T CB 1.585 70.499 68.868 0.077 0.000 1.129 11 T HN 0.676 nan 8.240 nan 0.000 0.480 12 D N 2.284 122.723 120.400 0.065 0.000 2.302 12 D HA 0.428 5.068 4.640 0.000 0.000 0.248 12 D C -0.511 175.829 176.300 0.067 0.000 1.094 12 D CA -0.115 53.921 54.000 0.061 0.000 0.897 12 D CB 0.551 41.375 40.800 0.040 0.000 1.200 12 D HN 0.379 nan 8.370 nan 0.000 0.429 13 L N 5.166 126.444 121.223 0.091 0.000 2.366 13 L HA 0.400 4.740 4.340 0.000 0.000 0.266 13 L C -2.249 174.677 176.870 0.094 0.000 1.010 13 L CA -2.044 52.865 54.840 0.115 0.000 0.879 13 L CB 1.540 43.711 42.059 0.187 0.000 1.228 13 L HN 0.250 nan 8.230 nan 0.000 0.439 14 P HA 0.043 nan 4.420 nan 0.000 0.268 14 P C 0.038 177.356 177.300 0.030 0.000 1.204 14 P CA -0.142 62.964 63.100 0.009 0.000 0.768 14 P CB 0.843 32.551 31.700 0.014 0.000 0.842 15 V N 4.274 124.171 119.914 -0.029 0.000 2.843 15 V HA 0.040 4.160 4.120 0.000 0.000 0.305 15 V C 1.183 177.310 176.094 0.056 0.000 1.065 15 V CA 0.143 62.458 62.300 0.026 0.000 1.116 15 V CB 0.060 31.851 31.823 -0.053 0.000 0.968 15 V HN 0.483 nan 8.190 nan 0.000 0.487 16 R N 2.527 123.077 120.500 0.083 0.000 2.196 16 R HA 0.535 4.875 4.340 0.000 0.000 0.340 16 R C 0.680 177.021 176.300 0.069 0.000 1.043 16 R CA 0.867 57.004 56.100 0.061 0.000 0.883 16 R CB 0.235 30.566 30.300 0.052 0.000 1.078 16 R HN 1.079 nan 8.270 nan 0.000 0.462 17 G N 2.764 111.596 108.800 0.053 0.000 2.662 17 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 17 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 17 G C -0.084 174.852 174.900 0.059 0.000 1.212 17 G CA -0.455 44.678 45.100 0.055 0.000 0.968 17 G HN 0.876 nan 8.290 nan 0.000 0.576 18 G N -1.075 107.769 108.800 0.073 0.000 2.667 18 G HA2 0.708 4.668 3.960 0.000 0.000 0.310 18 G HA3 0.708 4.668 3.960 0.000 0.000 0.310 18 G C 0.044 174.984 174.900 0.067 0.000 1.259 18 G CA 0.268 45.405 45.100 0.062 0.000 1.019 18 G HN 1.435 nan 8.290 nan 0.000 0.496 19 V N 0.226 120.153 119.914 0.020 0.000 2.617 19 V HA 0.012 4.133 4.120 0.000 0.000 0.304 19 V C -0.336 175.780 176.094 0.037 0.000 1.040 19 V CA 0.216 62.477 62.300 -0.065 0.000 1.149 19 V CB 0.101 31.861 31.823 -0.106 0.000 0.914 19 V HN 0.511 nan 8.190 nan 0.000 0.487 20 Y N 6.043 126.320 120.300 -0.039 0.000 2.326 20 Y HA 0.523 5.074 4.550 0.000 0.000 0.337 20 Y C 0.600 176.608 175.900 0.180 0.000 1.023 20 Y CA -0.523 57.648 58.100 0.117 0.000 1.143 20 Y CB 0.803 39.409 38.460 0.243 0.000 1.183 20 Y HN 0.565 nan 8.280 nan 0.000 0.485 21 R N 7.023 127.417 120.500 -0.177 0.000 2.393 21 R HA 0.557 4.898 4.340 0.000 0.000 0.315 21 R C -1.284 174.994 176.300 -0.037 0.000 0.952 21 R CA -0.711 55.367 56.100 -0.036 0.000 0.842 21 R CB 1.575 31.832 30.300 -0.073 0.000 1.163 21 R HN 0.646 nan 8.270 nan 0.000 0.450 22 L N 0.843 122.173 121.223 0.179 0.000 2.298 22 L HA 0.475 4.815 4.340 0.000 0.000 0.268 22 L C 0.735 177.672 176.870 0.112 0.000 1.010 22 L CA -1.028 53.916 54.840 0.173 0.000 0.812 22 L CB 1.845 44.120 42.059 0.361 0.000 1.331 22 L HN 0.671 nan 8.230 nan 0.000 0.450 23 S N -0.596 115.153 115.700 0.082 0.000 2.576 23 S HA 0.330 4.800 4.470 0.000 0.000 0.272 23 S C 0.866 175.500 174.600 0.058 0.000 1.352 23 S CA 0.144 58.369 58.200 0.041 0.000 1.021 23 S CB 0.955 64.157 63.200 0.003 0.000 0.887 23 S HN 1.128 nan 8.310 nan 0.000 0.542 24 G N 0.867 109.684 108.800 0.028 0.000 2.198 24 G HA2 0.195 4.155 3.960 0.000 0.000 0.257 24 G HA3 0.195 4.155 3.960 0.000 0.000 0.257 24 G C 1.077 175.996 174.900 0.032 0.000 1.042 24 G CA 0.392 45.509 45.100 0.030 0.000 0.791 24 G HN 2.464 nan 8.290 nan 0.000 0.502 25 G N -1.297 107.518 108.800 0.025 0.000 2.273 25 G HA2 -0.282 3.679 3.960 0.000 0.000 0.280 25 G HA3 -0.282 3.679 3.960 0.000 0.000 0.280 25 G C 0.305 175.202 174.900 -0.005 0.000 1.047 25 G CA 0.851 45.958 45.100 0.010 0.000 0.869 25 G HN 1.045 nan 8.290 nan 0.000 0.502 26 R N 0.497 121.009 120.500 0.020 0.000 2.202 26 R HA 0.431 4.771 4.340 0.000 0.000 0.334 26 R C 0.101 176.313 176.300 -0.148 0.000 1.036 26 R CA -0.222 55.847 56.100 -0.051 0.000 0.878 26 R CB 0.876 31.274 30.300 0.165 0.000 1.067 26 R HN 0.474 nan 8.270 nan 0.000 0.457 27 E N 2.591 122.568 120.200 -0.372 0.000 2.227 27 E HA 0.340 4.690 4.350 0.000 0.000 0.268 27 E C -1.223 175.004 176.600 -0.621 0.000 0.907 27 E CA -0.804 55.413 56.400 -0.306 0.000 0.786 27 E CB 2.102 31.738 29.700 -0.106 0.000 1.191 27 E HN 0.367 nan 8.360 nan 0.000 0.411 28 Y N 0.170 120.391 120.300 -0.132 0.000 2.457 28 Y HA 0.299 4.850 4.550 0.000 0.000 0.343 28 Y C 0.615 176.264 175.900 -0.417 0.000 0.994 28 Y CA -0.614 57.381 58.100 -0.176 0.000 1.031 28 Y CB 1.646 40.029 38.460 -0.129 0.000 1.246 28 Y HN 0.602 nan 8.280 nan 0.000 0.449 29 H N 0.166 119.180 119.070 -0.093 0.000 3.457 29 H HA 0.344 4.900 4.556 0.000 0.000 0.255 29 H C -0.047 175.112 175.328 -0.282 0.000 1.082 29 H CA 0.216 56.182 56.048 -0.136 0.000 1.189 29 H CB 1.833 31.543 29.762 -0.087 0.000 1.511 29 H HN 0.461 nan 8.280 nan 0.000 0.527 30 S N -0.355 115.113 115.700 -0.387 0.000 2.595 30 S HA 0.463 4.933 4.470 0.000 0.000 0.270 30 S C -2.283 171.912 174.600 -0.677 0.000 1.145 30 S CA -0.596 57.306 58.200 -0.496 0.000 0.825 30 S CB 1.013 64.112 63.200 -0.169 0.000 1.107 30 S HN 0.175 nan 8.310 nan 0.000 0.461 31 Y N 1.148 121.442 120.300 -0.010 0.000 2.391 31 Y HA 0.436 4.986 4.550 0.000 0.000 0.341 31 Y C -0.383 175.522 175.900 0.008 0.000 0.965 31 Y CA -0.937 57.147 58.100 -0.027 0.000 1.067 31 Y CB 1.437 39.864 38.460 -0.054 0.000 1.199 31 Y HN 0.572 nan 8.280 nan 0.000 0.450 32 D N 2.816 123.320 120.400 0.174 0.000 2.441 32 D HA 0.457 5.097 4.640 0.000 0.000 0.221 32 D C -0.677 175.697 176.300 0.125 0.000 1.156 32 D CA -0.006 54.069 54.000 0.124 0.000 0.896 32 D CB 0.565 41.428 40.800 0.105 0.000 1.028 32 D HN 0.663 nan 8.370 nan 0.000 0.509 33 A N 3.155 126.046 122.820 0.118 0.000 2.303 33 A HA 0.636 4.956 4.320 0.000 0.000 0.317 33 A C 0.085 177.737 177.584 0.114 0.000 1.149 33 A CA -0.519 51.584 52.037 0.110 0.000 0.822 33 A CB 0.911 19.973 19.000 0.103 0.000 1.131 33 A HN 0.464 nan 8.150 nan 0.000 0.493 34 T N 2.165 116.789 114.554 0.118 0.000 2.779 34 T HA 0.572 4.922 4.350 0.000 0.000 0.280 34 T C -0.672 174.129 174.700 0.169 0.000 0.987 34 T CA 0.095 62.277 62.100 0.137 0.000 0.966 34 T CB 0.488 69.423 68.868 0.113 0.000 0.933 34 T HN 0.378 nan 8.240 nan 0.000 0.442 35 I N 3.029 123.737 120.570 0.231 0.000 2.465 35 I HA 0.496 4.667 4.170 0.000 0.000 0.291 35 I C -0.492 175.871 176.117 0.410 0.000 1.014 35 I CA -0.753 60.726 61.300 0.299 0.000 1.093 35 I CB 2.050 40.213 38.000 0.273 0.000 1.267 35 I HN 0.317 nan 8.210 nan 0.000 0.431 36 V N 4.590 124.713 119.914 0.349 0.000 2.495 36 V HA 0.629 4.749 4.120 0.000 0.000 0.298 36 V C -0.146 176.000 176.094 0.087 0.000 1.031 36 V CA -0.597 61.846 62.300 0.238 0.000 0.871 36 V CB 1.981 33.885 31.823 0.135 0.000 0.988 36 V HN 0.832 nan 8.190 nan 0.000 0.432 37 S N 5.745 121.365 115.700 -0.135 0.000 2.475 37 S HA 0.806 5.276 4.470 0.000 0.000 0.298 37 S C -0.847 173.550 174.600 -0.338 0.000 1.119 37 S CA -0.647 57.156 58.200 -0.662 0.000 1.085 37 S CB 1.379 63.878 63.200 -1.168 0.000 1.028 37 S HN 0.510 nan 8.310 nan 0.000 0.489 38 I N 2.173 122.539 120.570 -0.340 0.000 2.436 38 I HA 0.423 4.593 4.170 0.000 0.000 0.289 38 I C -0.107 175.906 176.117 -0.174 0.000 1.010 38 I CA -0.489 60.704 61.300 -0.177 0.000 1.098 38 I CB 1.937 39.878 38.000 -0.099 0.000 1.266 38 I HN 0.712 nan 8.210 nan 0.000 0.434 39 E N 3.769 123.900 120.200 -0.115 0.000 2.202 39 E HA 0.497 4.848 4.350 0.000 0.000 0.272 39 E C -0.533 176.034 176.600 -0.054 0.000 0.951 39 E CA -0.684 55.666 56.400 -0.083 0.000 0.813 39 E CB 2.377 32.039 29.700 -0.063 0.000 1.151 39 E HN 0.644 nan 8.360 nan 0.000 0.398 40 T N -2.037 112.492 114.554 -0.043 0.000 2.949 40 T HA 0.122 4.472 4.350 0.000 0.000 0.287 40 T C 0.815 175.500 174.700 -0.025 0.000 1.034 40 T CA -0.774 61.305 62.100 -0.035 0.000 1.018 40 T CB 1.104 69.950 68.868 -0.035 0.000 1.135 40 T HN 0.501 nan 8.240 nan 0.000 0.532 41 D N 0.160 120.546 120.400 -0.024 0.000 2.309 41 D HA -0.131 4.510 4.640 0.000 0.000 0.212 41 D C 1.662 177.953 176.300 -0.015 0.000 0.968 41 D CA 1.518 55.507 54.000 -0.018 0.000 0.882 41 D CB -0.846 39.943 40.800 -0.019 0.000 0.918 41 D HN 0.734 nan 8.370 nan 0.000 0.503 42 T N -4.530 110.015 114.554 -0.016 0.000 3.107 42 T HA 0.411 4.761 4.350 0.000 0.000 0.249 42 T C 1.619 176.316 174.700 -0.005 0.000 1.096 42 T CA 0.295 62.389 62.100 -0.011 0.000 1.012 42 T CB 0.051 68.911 68.868 -0.014 0.000 0.977 42 T HN 0.371 nan 8.240 nan 0.000 0.527 43 G N 1.176 109.973 108.800 -0.006 0.000 2.132 43 G HA2 -0.172 3.788 3.960 0.000 0.000 0.228 43 G HA3 -0.172 3.788 3.960 0.000 0.000 0.228 43 G C -0.192 174.712 174.900 0.006 0.000 1.000 43 G CA -0.095 45.006 45.100 0.001 0.000 0.693 43 G HN 0.604 nan 8.290 nan 0.000 0.515 44 L N 0.844 122.066 121.223 -0.002 0.000 2.334 44 L HA 0.634 4.974 4.340 0.000 0.000 0.277 44 L C 0.347 177.207 176.870 -0.016 0.000 1.075 44 L CA -0.399 54.442 54.840 0.003 0.000 0.804 44 L CB 1.695 43.754 42.059 -0.000 0.000 1.174 44 L HN 0.132 nan 8.230 nan 0.000 0.438 45 T N 1.532 116.083 114.554 -0.005 0.000 2.812 45 T HA 0.544 4.894 4.350 0.000 0.000 0.282 45 T C 0.091 174.744 174.700 -0.079 0.000 0.990 45 T CA -0.572 61.479 62.100 -0.083 0.000 0.960 45 T CB 1.692 70.522 68.868 -0.064 0.000 0.948 45 T HN 0.738 nan 8.240 nan 0.000 0.438 46 G N 1.571 110.264 108.800 -0.178 0.000 2.432 46 G HA2 0.658 4.618 3.960 0.000 0.000 0.331 46 G HA3 0.658 4.618 3.960 0.000 0.000 0.331 46 G C -1.737 173.012 174.900 -0.250 0.000 1.170 46 G CA -0.786 44.269 45.100 -0.076 0.000 0.943 46 G HN 0.639 nan 8.290 nan 0.000 0.483 47 W N -0.292 121.050 121.300 0.070 0.000 2.844 47 W HA 0.670 5.330 4.660 0.000 0.000 0.340 47 W C 0.236 176.803 176.519 0.080 0.000 1.093 47 W CA -0.529 56.859 57.345 0.072 0.000 1.212 47 W CB 3.013 32.504 29.460 0.052 0.000 1.422 47 W HN 0.832 nan 8.180 nan 0.000 0.515 48 G N 1.257 110.264 108.800 0.345 0.000 2.719 48 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 48 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 48 G C -2.158 172.879 174.900 0.228 0.000 1.411 48 G CA -0.698 44.544 45.100 0.237 0.000 0.991 48 G HN 0.378 nan 8.290 nan 0.000 0.509 49 E N 0.152 120.455 120.200 0.173 0.000 2.222 49 E HA 0.637 4.988 4.350 0.000 0.000 0.267 49 E C -1.263 175.409 176.600 0.121 0.000 0.884 49 E CA -0.729 55.760 56.400 0.148 0.000 0.764 49 E CB 1.990 31.764 29.700 0.122 0.000 1.169 49 E HN 0.345 nan 8.360 nan 0.000 0.413 50 S N 2.612 118.382 115.700 0.117 0.000 2.733 50 S HA 0.413 4.884 4.470 0.000 0.000 0.294 50 S C -1.432 173.225 174.600 0.095 0.000 1.149 50 S CA -0.456 57.806 58.200 0.103 0.000 1.034 50 S CB 1.311 64.575 63.200 0.107 0.000 1.015 50 S HN 0.446 nan 8.310 nan 0.000 0.486 51 T N 6.839 121.442 114.554 0.081 0.000 3.009 51 T HA 0.404 4.754 4.350 0.000 0.000 0.346 51 T C -2.859 171.890 174.700 0.082 0.000 1.092 51 T CA -1.024 61.121 62.100 0.075 0.000 1.080 51 T CB 1.334 70.228 68.868 0.043 0.000 1.037 51 T HN 0.319 nan 8.240 nan 0.000 0.487 52 P HA 0.063 nan 4.420 nan 0.000 0.265 52 P C -0.468 176.934 177.300 0.169 0.000 1.187 52 P CA -0.374 62.830 63.100 0.172 0.000 0.766 52 P CB 0.317 32.129 31.700 0.187 0.000 0.820 53 F N 3.992 123.960 119.950 0.030 0.000 2.509 53 F HA 0.382 4.909 4.527 0.000 0.000 0.350 53 F C 1.278 177.134 175.800 0.093 0.000 1.220 53 F CA 0.841 58.785 58.000 -0.093 0.000 1.151 53 F CB -0.917 37.844 39.000 -0.398 0.000 1.379 53 F HN 0.627 nan 8.300 nan 0.000 0.610 54 G N 3.677 112.463 108.800 -0.024 0.000 2.578 54 G HA2 -0.328 3.632 3.960 0.000 0.000 0.284 54 G HA3 -0.328 3.632 3.960 0.000 0.000 0.284 54 G C 0.647 175.703 174.900 0.261 0.000 1.283 54 G CA 0.255 45.469 45.100 0.189 0.000 0.944 54 G HN 1.307 nan 8.290 nan 0.000 0.558 55 S N -2.067 113.795 115.700 0.270 0.000 2.629 55 S HA 0.418 4.888 4.470 0.000 0.000 0.236 55 S C 1.218 175.943 174.600 0.209 0.000 1.010 55 S CA 1.129 59.464 58.200 0.224 0.000 0.981 55 S CB 0.446 63.726 63.200 0.132 0.000 0.919 55 S HN 1.968 nan 8.310 nan 0.000 0.514 56 T N -2.653 112.077 114.554 0.293 0.000 3.170 56 T HA 0.260 4.611 4.350 0.000 0.000 0.288 56 T C 0.824 175.722 174.700 0.330 0.000 0.992 56 T CA -0.334 61.922 62.100 0.260 0.000 0.909 56 T CB -0.466 68.541 68.868 0.231 0.000 1.133 56 T HN 0.274 nan 8.240 nan 0.000 0.530 57 Y N 3.340 123.797 120.300 0.261 0.000 2.153 57 Y HA 0.419 4.969 4.550 0.001 0.000 0.289 57 Y C 0.552 176.534 175.900 0.136 0.000 1.119 57 Y CA 0.168 58.400 58.100 0.220 0.000 1.116 57 Y CB 0.110 38.724 38.460 0.255 0.000 1.004 57 Y HN 0.482 nan 8.280 nan 0.000 0.501 58 I N -2.593 117.939 120.570 -0.062 0.000 3.457 58 I HA 0.710 4.881 4.170 0.000 0.000 0.307 58 I C -0.233 175.898 176.117 0.023 0.000 1.138 58 I CA -1.485 59.736 61.300 -0.133 0.000 0.974 58 I CB 1.527 39.392 38.000 -0.225 0.000 1.324 58 I HN -0.095 nan 8.210 nan 0.000 0.485 59 A N 1.828 124.650 122.820 0.003 0.000 2.981 59 A HA 0.720 5.041 4.320 0.000 0.000 0.280 59 A C 0.149 177.767 177.584 0.056 0.000 1.743 59 A CA 0.361 52.414 52.037 0.027 0.000 1.430 59 A CB -1.650 17.344 19.000 -0.011 0.000 1.085 59 A HN 1.153 nan 8.150 nan 0.000 0.597 60 A N 2.084 124.986 122.820 0.137 0.000 2.577 60 A HA 0.739 5.060 4.320 0.000 0.000 0.297 60 A C -0.817 176.943 177.584 0.293 0.000 1.060 60 A CA -0.384 51.763 52.037 0.184 0.000 0.697 60 A CB 0.759 19.844 19.000 0.141 0.000 1.281 60 A HN 1.562 nan 8.150 nan 0.000 0.402 61 H N -1.400 117.736 119.070 0.109 0.000 3.046 61 H HA 0.757 5.313 4.556 0.000 0.000 0.361 61 H C 0.648 176.042 175.328 0.110 0.000 1.235 61 H CA -0.301 55.815 56.048 0.114 0.000 1.146 61 H CB 1.549 31.372 29.762 0.102 0.000 1.859 61 H HN 0.958 nan 8.280 nan 0.000 0.548 62 A N 1.995 124.842 122.820 0.045 0.000 1.908 62 A HA -0.103 4.218 4.320 0.000 0.000 0.218 62 A C 2.328 179.842 177.584 -0.117 0.000 1.181 62 A CA 2.023 54.057 52.037 -0.005 0.000 0.627 62 A CB -1.553 17.491 19.000 0.073 0.000 0.818 62 A HN 0.963 nan 8.150 nan 0.000 0.445 63 G N -0.833 107.856 108.800 -0.184 0.000 2.422 63 G HA2 0.026 3.986 3.960 0.000 0.000 0.218 63 G HA3 0.026 3.986 3.960 0.000 0.000 0.218 63 G C 1.476 176.166 174.900 -0.351 0.000 1.146 63 G CA 1.288 46.283 45.100 -0.176 0.000 0.769 63 G HN 0.721 nan 8.290 nan 0.000 0.547 64 G N 0.319 108.558 108.800 -0.934 0.000 2.404 64 G HA2 -0.120 3.841 3.960 0.000 0.000 0.215 64 G HA3 -0.120 3.841 3.960 0.000 0.000 0.215 64 G C 1.850 176.679 174.900 -0.119 0.000 1.174 64 G CA 1.696 46.528 45.100 -0.446 0.000 0.780 64 G HN 0.360 nan 8.290 nan 0.000 0.537 65 T N 0.882 115.368 114.554 -0.113 0.000 2.635 65 T HA -0.163 4.187 4.350 0.000 0.000 0.267 65 T C 2.459 177.160 174.700 0.002 0.000 1.040 65 T CA 1.460 63.558 62.100 -0.002 0.000 1.156 65 T CB -0.188 68.692 68.868 0.020 0.000 0.863 65 T HN 0.254 nan 8.240 nan 0.000 0.430 66 R N 0.778 121.270 120.500 -0.013 0.000 2.075 66 R HA 0.104 4.444 4.340 0.000 0.000 0.232 66 R C 2.901 179.210 176.300 0.014 0.000 1.126 66 R CA 1.117 57.227 56.100 0.017 0.000 0.963 66 R CB -0.501 29.815 30.300 0.026 0.000 0.858 66 R HN 0.386 nan 8.270 nan 0.000 0.435 67 A N 1.362 124.177 122.820 -0.009 0.000 1.908 67 A HA -0.157 4.163 4.320 0.000 0.000 0.218 67 A C 2.368 179.927 177.584 -0.042 0.000 1.181 67 A CA 1.812 53.845 52.037 -0.007 0.000 0.627 67 A CB -0.645 18.355 19.000 0.000 0.000 0.818 67 A HN 0.405 nan 8.150 nan 0.000 0.445 68 A N -0.406 122.374 122.820 -0.065 0.000 1.933 68 A HA -0.012 4.309 4.320 0.000 0.000 0.218 68 A C 2.129 179.648 177.584 -0.108 0.000 1.175 68 A CA 1.425 53.377 52.037 -0.140 0.000 0.628 68 A CB -0.579 18.354 19.000 -0.111 0.000 0.814 68 A HN 0.473 nan 8.150 nan 0.000 0.444 69 L N -0.401 120.790 121.223 -0.053 0.000 2.191 69 L HA -0.164 4.177 4.340 0.000 0.000 0.212 69 L C 2.444 179.245 176.870 -0.115 0.000 1.103 69 L CA 0.924 55.724 54.840 -0.066 0.000 0.769 69 L CB -0.478 41.586 42.059 0.008 0.000 0.908 69 L HN 0.358 nan 8.230 nan 0.000 0.438 70 E N 0.202 120.397 120.200 -0.009 0.000 2.160 70 E HA -0.208 4.142 4.350 0.000 0.000 0.195 70 E C 2.230 178.770 176.600 -0.100 0.000 0.991 70 E CA 1.246 57.684 56.400 0.064 0.000 0.810 70 E CB -0.071 29.690 29.700 0.101 0.000 0.742 70 E HN 0.549 nan 8.360 nan 0.000 0.466 71 L N -0.315 120.824 121.223 -0.139 0.000 2.221 71 L HA 0.008 4.348 4.340 0.000 0.000 0.202 71 L C 2.500 179.237 176.870 -0.220 0.000 1.074 71 L CA 0.317 55.060 54.840 -0.162 0.000 0.795 71 L CB -0.231 41.742 42.059 -0.144 0.000 0.960 71 L HN 0.075 nan 8.230 nan 0.000 0.458 72 L N -0.209 120.877 121.223 -0.228 0.000 2.044 72 L HA -0.088 4.252 4.340 0.000 0.000 0.205 72 L C 2.901 179.604 176.870 -0.280 0.000 1.075 72 L CA 1.048 55.759 54.840 -0.215 0.000 0.747 72 L CB -0.668 41.296 42.059 -0.160 0.000 0.903 72 L HN 0.198 nan 8.230 nan 0.000 0.435 73 A N 0.983 123.549 122.820 -0.423 0.000 1.865 73 A HA -0.127 4.193 4.320 0.000 0.000 0.217 73 A C -0.070 177.185 177.584 -0.548 0.000 1.191 73 A CA 1.834 53.558 52.037 -0.521 0.000 0.623 73 A CB -1.930 16.639 19.000 -0.718 0.000 0.826 73 A HN 0.299 nan 8.150 nan 0.000 0.444 74 P HA -0.078 nan 4.420 nan 0.000 0.220 74 P C 1.378 178.561 177.300 -0.194 0.000 1.148 74 P CA 1.688 64.569 63.100 -0.366 0.000 0.803 74 P CB -0.154 31.390 31.700 -0.261 0.000 0.782 75 A N 0.569 123.268 122.820 -0.202 0.000 2.067 75 A HA -0.085 4.236 4.320 0.000 0.000 0.219 75 A C 2.055 179.575 177.584 -0.106 0.000 1.158 75 A CA 1.226 53.184 52.037 -0.133 0.000 0.661 75 A CB -1.328 17.592 19.000 -0.132 0.000 0.801 75 A HN 0.397 nan 8.150 nan 0.000 0.452 76 I N -3.404 117.097 120.570 -0.116 0.000 3.956 76 I HA 0.322 4.492 4.170 0.000 0.000 0.333 76 I C -0.076 176.000 176.117 -0.068 0.000 1.302 76 I CA -0.455 60.796 61.300 -0.082 0.000 1.122 76 I CB -0.085 37.873 38.000 -0.070 0.000 1.013 76 I HN -0.047 nan 8.210 nan 0.000 0.405 77 L N 3.189 124.370 121.223 -0.070 0.000 2.525 77 L HA 0.168 4.508 4.340 0.000 0.000 0.278 77 L C 1.523 178.370 176.870 -0.038 0.000 1.218 77 L CA 1.327 56.141 54.840 -0.043 0.000 0.878 77 L CB 0.152 42.197 42.059 -0.024 0.000 1.127 77 L HN 0.622 nan 8.230 nan 0.000 0.492 78 G N 2.428 111.209 108.800 -0.033 0.000 2.253 78 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 78 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 78 G C 0.345 175.220 174.900 -0.041 0.000 0.998 78 G CA -0.009 45.071 45.100 -0.033 0.000 0.621 78 G HN 0.474 nan 8.290 nan 0.000 0.524 79 M N 1.017 120.588 119.600 -0.048 0.000 2.226 79 M HA 0.299 4.779 4.480 0.000 0.000 0.324 79 M C 0.135 176.393 176.300 -0.070 0.000 1.112 79 M CA -0.297 54.969 55.300 -0.057 0.000 1.176 79 M CB 0.413 32.979 32.600 -0.057 0.000 1.430 79 M HN 0.135 nan 8.290 nan 0.000 0.462 80 D N 3.514 123.863 120.400 -0.085 0.000 2.339 80 D HA 0.131 4.771 4.640 0.000 0.000 0.256 80 D C -1.637 174.569 176.300 -0.157 0.000 1.214 80 D CA -1.838 52.095 54.000 -0.111 0.000 0.877 80 D CB 1.034 41.765 40.800 -0.116 0.000 1.111 80 D HN 0.256 nan 8.370 nan 0.000 0.478 81 P HA -0.075 nan 4.420 nan 0.000 0.228 81 P C 0.823 177.898 177.300 -0.375 0.000 1.151 81 P CA 0.603 63.595 63.100 -0.180 0.000 0.770 81 P CB 0.350 31.985 31.700 -0.108 0.000 0.786 82 R N -0.498 119.749 120.500 -0.422 0.000 2.246 82 R HA 0.089 4.429 4.340 0.000 0.000 0.199 82 R C 1.148 176.898 176.300 -0.916 0.000 0.984 82 R CA 0.385 56.087 56.100 -0.663 0.000 1.015 82 R CB -0.115 29.977 30.300 -0.347 0.000 0.930 82 R HN 0.348 nan 8.270 nan 0.000 0.475 83 Q N 0.830 120.282 119.800 -0.581 0.000 2.963 83 Q HA 0.085 4.425 4.340 0.000 0.000 0.262 83 Q C 0.126 175.941 176.000 -0.308 0.000 1.318 83 Q CA -0.267 55.310 55.803 -0.377 0.000 1.089 83 Q CB 0.555 29.177 28.738 -0.192 0.000 1.424 83 Q HN 0.388 nan 8.270 nan 0.000 0.560 84 H N 0.489 119.440 119.070 -0.199 0.000 2.387 84 H HA -0.135 4.422 4.556 0.000 0.000 0.299 84 H C 0.734 176.100 175.328 0.063 0.000 1.099 84 H CA 1.250 57.218 56.048 -0.134 0.000 1.315 84 H CB 0.379 29.969 29.762 -0.286 0.000 1.380 84 H HN 0.477 nan 8.280 nan 0.000 0.513 85 D N 0.410 120.898 120.400 0.146 0.000 2.149 85 D HA -0.067 4.573 4.640 0.000 0.000 0.201 85 D C 2.342 178.749 176.300 0.178 0.000 0.972 85 D CA 0.480 54.582 54.000 0.171 0.000 0.835 85 D CB 0.100 40.963 40.800 0.105 0.000 0.966 85 D HN 0.199 nan 8.370 nan 0.000 0.476 86 R N 0.360 120.910 120.500 0.085 0.000 2.090 86 R HA 0.087 4.427 4.340 0.000 0.000 0.228 86 R C 2.492 178.828 176.300 0.061 0.000 1.110 86 R CA 0.223 56.356 56.100 0.055 0.000 0.973 86 R CB -0.629 29.672 30.300 0.002 0.000 0.869 86 R HN 0.313 nan 8.270 nan 0.000 0.440 87 I N -0.127 120.482 120.570 0.065 0.000 2.226 87 I HA -0.272 3.898 4.170 0.000 0.000 0.245 87 I C 2.493 178.694 176.117 0.141 0.000 1.100 87 I CA 1.117 62.460 61.300 0.071 0.000 1.374 87 I CB -0.344 37.695 38.000 0.065 0.000 1.057 87 I HN 0.281 nan 8.210 nan 0.000 0.413 88 W N 2.474 123.796 121.300 0.036 0.000 2.335 88 W HA -0.251 4.410 4.660 0.000 0.000 0.311 88 W C 2.031 178.567 176.519 0.028 0.000 1.213 88 W CA 1.804 59.179 57.345 0.051 0.000 1.274 88 W CB -0.215 29.293 29.460 0.080 0.000 1.148 88 W HN 0.212 nan 8.180 nan 0.000 0.498 89 D N 0.032 120.519 120.400 0.145 0.000 2.123 89 D HA -0.216 4.424 4.640 0.000 0.000 0.196 89 D C 2.021 178.287 176.300 -0.057 0.000 0.992 89 D CA 1.760 55.778 54.000 0.029 0.000 0.833 89 D CB -0.505 40.338 40.800 0.072 0.000 0.954 89 D HN 0.047 nan 8.370 nan 0.000 0.455 90 R N 0.611 121.087 120.500 -0.040 0.000 2.094 90 R HA -0.073 4.267 4.340 0.000 0.000 0.239 90 R C 2.288 178.516 176.300 -0.119 0.000 1.137 90 R CA 1.376 57.435 56.100 -0.067 0.000 0.943 90 R CB -0.564 29.706 30.300 -0.051 0.000 0.850 90 R HN 0.179 nan 8.270 nan 0.000 0.433 91 M N -0.132 119.369 119.600 -0.165 0.000 2.108 91 M HA -0.178 4.302 4.480 0.000 0.000 0.261 91 M C 2.318 178.450 176.300 -0.279 0.000 1.066 91 M CA 2.001 57.160 55.300 -0.235 0.000 1.107 91 M CB -0.375 32.050 32.600 -0.292 0.000 1.356 91 M HN 0.144 nan 8.290 nan 0.000 0.406 92 R N 0.356 120.646 120.500 -0.350 0.000 2.081 92 R HA -0.134 4.206 4.340 0.000 0.000 0.235 92 R C 1.629 177.839 176.300 -0.150 0.000 1.131 92 R CA 1.360 57.295 56.100 -0.276 0.000 0.960 92 R CB -0.530 29.611 30.300 -0.264 0.000 0.856 92 R HN 0.370 nan 8.270 nan 0.000 0.436 93 D N -0.335 119.993 120.400 -0.120 0.000 2.263 93 D HA -0.084 4.557 4.640 0.000 0.000 0.208 93 D C 1.504 177.754 176.300 -0.083 0.000 0.971 93 D CA 1.229 55.181 54.000 -0.080 0.000 0.867 93 D CB -0.046 40.717 40.800 -0.061 0.000 0.929 93 D HN 0.219 nan 8.370 nan 0.000 0.492 94 T N -0.074 114.415 114.554 -0.107 0.000 2.939 94 T HA 0.109 4.459 4.350 0.000 0.000 0.254 94 T C 0.627 175.262 174.700 -0.109 0.000 1.041 94 T CA 0.178 62.215 62.100 -0.106 0.000 1.142 94 T CB 0.495 69.288 68.868 -0.124 0.000 0.874 94 T HN -0.026 nan 8.240 nan 0.000 0.452 95 L N 0.984 122.135 121.223 -0.120 0.000 2.614 95 L HA 0.425 4.766 4.340 0.000 0.000 0.264 95 L C -1.334 175.496 176.870 -0.066 0.000 0.940 95 L CA -0.687 54.085 54.840 -0.112 0.000 0.903 95 L CB 1.561 43.511 42.059 -0.183 0.000 1.306 95 L HN -0.224 nan 8.230 nan 0.000 0.410 96 K N 3.313 123.708 120.400 -0.009 0.000 2.326 96 K HA 0.593 4.913 4.320 0.000 0.000 0.275 96 K C 0.772 177.451 176.600 0.132 0.000 1.018 96 K CA 0.815 57.117 56.287 0.024 0.000 0.962 96 K CB 0.579 33.093 32.500 0.024 0.000 0.953 96 K HN 0.987 nan 8.250 nan 0.000 0.475 97 G N 1.876 110.712 108.800 0.059 0.000 2.566 97 G HA2 -0.363 3.597 3.960 0.000 0.000 0.280 97 G HA3 -0.363 3.597 3.960 0.000 0.000 0.280 97 G C -0.498 174.473 174.900 0.118 0.000 1.225 97 G CA 0.378 45.506 45.100 0.047 0.000 0.966 97 G HN 0.985 nan 8.290 nan 0.000 0.560 98 H N -0.786 118.280 119.070 -0.008 0.000 2.692 98 H HA -0.155 4.401 4.556 0.000 0.000 0.316 98 H C 1.762 177.090 175.328 0.001 0.000 1.176 98 H CA 1.268 57.315 56.048 -0.001 0.000 1.142 98 H CB -1.119 28.630 29.762 -0.021 0.000 1.475 98 H HN 0.648 nan 8.280 nan 0.000 0.423 99 R N 0.597 121.148 120.500 0.086 0.000 2.152 99 R HA -0.131 4.209 4.340 0.000 0.000 0.232 99 R C 1.921 178.303 176.300 0.137 0.000 1.117 99 R CA 1.407 57.581 56.100 0.124 0.000 0.981 99 R CB -0.039 30.364 30.300 0.172 0.000 0.870 99 R HN 0.659 nan 8.270 nan 0.000 0.451 100 D N 0.740 121.209 120.400 0.116 0.000 2.133 100 D HA -0.208 4.432 4.640 0.000 0.000 0.195 100 D C 1.611 177.977 176.300 0.110 0.000 0.997 100 D CA 1.674 55.743 54.000 0.115 0.000 0.840 100 D CB -0.264 40.600 40.800 0.107 0.000 0.947 100 D HN 0.239 nan 8.370 nan 0.000 0.452 101 A N 0.832 123.715 122.820 0.105 0.000 1.930 101 A HA -0.055 4.266 4.320 0.000 0.000 0.215 101 A C 2.401 180.024 177.584 0.065 0.000 1.176 101 A CA 0.869 52.951 52.037 0.075 0.000 0.632 101 A CB -0.433 18.599 19.000 0.053 0.000 0.819 101 A HN 0.111 nan 8.150 nan 0.000 0.445 102 R N -0.191 120.347 120.500 0.063 0.000 2.091 102 R HA -0.152 4.189 4.340 0.000 0.000 0.238 102 R C 2.466 178.872 176.300 0.178 0.000 1.136 102 R CA 1.250 57.395 56.100 0.076 0.000 0.959 102 R CB -0.556 29.751 30.300 0.011 0.000 0.856 102 R HN 0.509 nan 8.270 nan 0.000 0.437 103 A N 1.495 124.427 122.820 0.187 0.000 1.873 103 A HA -0.224 4.097 4.320 0.000 0.000 0.218 103 A C 2.429 180.111 177.584 0.162 0.000 1.193 103 A CA 2.050 54.198 52.037 0.186 0.000 0.629 103 A CB -0.828 18.262 19.000 0.149 0.000 0.826 103 A HN 0.434 nan 8.150 nan 0.000 0.447 104 A N -0.588 122.315 122.820 0.138 0.000 1.902 104 A HA -0.023 4.297 4.320 0.000 0.000 0.217 104 A C 2.210 179.874 177.584 0.134 0.000 1.181 104 A CA 1.554 53.674 52.037 0.138 0.000 0.623 104 A CB -0.596 18.482 19.000 0.131 0.000 0.818 104 A HN 0.487 nan 8.150 nan 0.000 0.443 105 L N -0.861 120.432 121.223 0.116 0.000 2.027 105 L HA -0.180 4.160 4.340 0.000 0.000 0.206 105 L C 2.407 179.369 176.870 0.153 0.000 1.074 105 L CA 1.818 56.718 54.840 0.099 0.000 0.745 105 L CB -0.628 41.465 42.059 0.056 0.000 0.898 105 L HN 0.482 nan 8.230 nan 0.000 0.433 106 D N 0.445 120.977 120.400 0.219 0.000 2.123 106 D HA -0.201 4.439 4.640 0.000 0.000 0.196 106 D C 2.153 178.666 176.300 0.356 0.000 0.992 106 D CA 1.303 55.497 54.000 0.323 0.000 0.833 106 D CB 0.045 41.090 40.800 0.408 0.000 0.954 106 D HN 0.243 nan 8.370 nan 0.000 0.455 107 I N 0.364 121.088 120.570 0.256 0.000 2.252 107 I HA -0.197 3.973 4.170 0.000 0.000 0.245 107 I C 2.476 178.731 176.117 0.229 0.000 1.102 107 I CA 0.988 62.422 61.300 0.222 0.000 1.385 107 I CB -0.315 37.774 38.000 0.147 0.000 1.064 107 I HN 0.067 nan 8.210 nan 0.000 0.414 108 A N -0.160 122.768 122.820 0.181 0.000 1.933 108 A HA -0.221 4.100 4.320 0.000 0.000 0.218 108 A C 2.428 180.080 177.584 0.115 0.000 1.175 108 A CA 1.745 53.858 52.037 0.126 0.000 0.628 108 A CB -1.170 17.861 19.000 0.053 0.000 0.814 108 A HN 0.545 nan 8.150 nan 0.000 0.444 109 C N -2.912 116.472 119.300 0.139 0.000 2.446 109 C HA -0.127 4.334 4.460 0.000 0.000 0.277 109 C C 2.366 177.444 174.990 0.146 0.000 1.275 109 C CA 0.501 59.580 59.018 0.101 0.000 1.727 109 C CB -1.725 26.070 27.740 0.092 0.000 2.010 109 C HN 0.837 nan 8.230 nan 0.000 0.486 110 W N 1.092 122.464 121.300 0.119 0.000 2.363 110 W HA -0.103 4.557 4.660 0.000 0.000 0.296 110 W C 2.291 178.821 176.519 0.019 0.000 1.212 110 W CA 1.608 58.969 57.345 0.027 0.000 1.260 110 W CB -0.509 28.860 29.460 -0.151 0.000 1.131 110 W HN 0.328 nan 8.180 nan 0.000 0.530 111 D N 0.384 120.930 120.400 0.243 0.000 2.104 111 D HA -0.203 4.437 4.640 0.000 0.000 0.194 111 D C 1.902 178.265 176.300 0.106 0.000 0.994 111 D CA 1.696 55.784 54.000 0.146 0.000 0.830 111 D CB -0.414 40.480 40.800 0.156 0.000 0.959 111 D HN 0.115 nan 8.370 nan 0.000 0.452 112 I N 0.494 121.114 120.570 0.084 0.000 2.179 112 I HA -0.270 3.901 4.170 0.000 0.000 0.242 112 I C 2.536 178.670 176.117 0.028 0.000 1.088 112 I CA 1.235 62.557 61.300 0.038 0.000 1.357 112 I CB -0.299 37.702 38.000 0.003 0.000 1.051 112 I HN 0.020 nan 8.210 nan 0.000 0.409 113 A N 0.585 123.425 122.820 0.034 0.000 1.902 113 A HA -0.179 4.142 4.320 0.000 0.000 0.217 113 A C 2.519 180.130 177.584 0.045 0.000 1.181 113 A CA 1.904 53.944 52.037 0.005 0.000 0.623 113 A CB -0.919 18.069 19.000 -0.020 0.000 0.818 113 A HN 0.441 nan 8.150 nan 0.000 0.443 114 A N -0.860 122.017 122.820 0.096 0.000 1.933 114 A HA -0.198 4.122 4.320 0.000 0.000 0.218 114 A C 2.115 179.723 177.584 0.040 0.000 1.175 114 A CA 1.654 53.739 52.037 0.079 0.000 0.628 114 A CB -0.520 18.524 19.000 0.073 0.000 0.814 114 A HN 0.667 nan 8.150 nan 0.000 0.444 115 Q N -0.725 119.098 119.800 0.038 0.000 2.050 115 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 115 Q C 2.413 178.425 176.000 0.020 0.000 0.980 115 Q CA 1.393 57.214 55.803 0.030 0.000 0.840 115 Q CB -0.366 28.394 28.738 0.037 0.000 0.898 115 Q HN 0.681 nan 8.270 nan 0.000 0.424 116 A N 0.768 123.596 122.820 0.012 0.000 1.969 116 A HA -0.042 4.278 4.320 0.000 0.000 0.218 116 A C 2.118 179.703 177.584 0.002 0.000 1.169 116 A CA 1.460 53.498 52.037 0.000 0.000 0.635 116 A CB -0.458 18.532 19.000 -0.017 0.000 0.810 116 A HN 0.374 nan 8.150 nan 0.000 0.445 117 A N -1.662 121.164 122.820 0.010 0.000 2.208 117 A HA 0.415 4.735 4.320 0.000 0.000 0.209 117 A C 1.706 179.300 177.584 0.017 0.000 1.161 117 A CA 1.117 53.162 52.037 0.013 0.000 0.782 117 A CB -0.883 18.132 19.000 0.025 0.000 0.816 117 A HN 1.874 nan 8.150 nan 0.000 0.477 118 G N -0.940 107.870 108.800 0.017 0.000 2.225 118 G HA2 -0.191 3.770 3.960 0.000 0.000 0.264 118 G HA3 -0.191 3.770 3.960 0.000 0.000 0.264 118 G C -0.213 174.699 174.900 0.020 0.000 1.060 118 G CA 0.548 45.658 45.100 0.018 0.000 0.833 118 G HN 0.522 nan 8.290 nan 0.000 0.498 119 L N 0.200 121.436 121.223 0.021 0.000 2.401 119 L HA 0.556 4.897 4.340 0.000 0.000 0.266 119 L C -2.070 174.803 176.870 0.005 0.000 0.991 119 L CA -2.659 52.193 54.840 0.021 0.000 0.818 119 L CB 2.863 44.939 42.059 0.029 0.000 1.321 119 L HN -0.103 nan 8.230 nan 0.000 0.413 120 P HA 0.002 nan 4.420 nan 0.000 0.272 120 P C 0.566 177.794 177.300 -0.121 0.000 1.223 120 P CA -0.393 62.685 63.100 -0.037 0.000 0.784 120 P CB 1.200 32.965 31.700 0.108 0.000 0.923 121 L N 4.015 124.982 121.223 -0.427 0.000 2.127 121 L HA -0.201 4.139 4.340 0.000 0.000 0.211 121 L C 2.423 179.230 176.870 -0.105 0.000 1.089 121 L CA 2.092 56.749 54.840 -0.305 0.000 0.757 121 L CB -1.267 40.513 42.059 -0.465 0.000 0.899 121 L HN 0.564 nan 8.230 nan 0.000 0.434 122 C N -2.435 116.921 119.300 0.093 0.000 2.419 122 C HA -0.059 4.402 4.460 0.000 0.000 0.281 122 C C 2.083 177.093 174.990 0.034 0.000 1.336 122 C CA 0.487 59.569 59.018 0.107 0.000 1.770 122 C CB -1.342 26.497 27.740 0.165 0.000 1.929 122 C HN 0.521 nan 8.230 nan 0.000 0.509 123 D N 0.278 120.701 120.400 0.037 0.000 2.305 123 D HA 0.073 4.713 4.640 0.000 0.000 0.206 123 D C 2.176 178.494 176.300 0.030 0.000 0.974 123 D CA 0.745 54.761 54.000 0.026 0.000 0.871 123 D CB -0.260 40.558 40.800 0.029 0.000 0.947 123 D HN 0.492 nan 8.370 nan 0.000 0.516 124 M N 0.215 119.838 119.600 0.039 0.000 2.514 124 M HA -0.006 4.474 4.480 0.000 0.000 0.258 124 M C 0.833 177.185 176.300 0.086 0.000 1.119 124 M CA 0.852 56.208 55.300 0.092 0.000 1.111 124 M CB 0.077 32.772 32.600 0.159 0.000 1.390 124 M HN -0.052 nan 8.290 nan 0.000 0.475 125 T N -3.050 111.499 114.554 -0.008 0.000 3.258 125 T HA 0.539 4.890 4.350 0.000 0.000 0.259 125 T C 1.003 175.668 174.700 -0.058 0.000 0.963 125 T CA 0.305 62.354 62.100 -0.085 0.000 0.919 125 T CB 0.214 68.948 68.868 -0.225 0.000 1.110 125 T HN 0.516 nan 8.240 nan 0.000 0.550 126 G N -0.125 108.666 108.800 -0.015 0.000 2.307 126 G HA2 0.308 4.268 3.960 0.000 0.000 0.210 126 G HA3 0.308 4.268 3.960 0.000 0.000 0.210 126 G C 0.592 175.487 174.900 -0.008 0.000 1.005 126 G CA -0.156 44.936 45.100 -0.014 0.000 0.634 126 G HN 2.000 nan 8.290 nan 0.000 0.496 127 G N -0.689 108.106 108.800 -0.009 0.000 2.640 127 G HA2 0.394 4.354 3.960 0.000 0.000 0.686 127 G HA3 0.394 4.354 3.960 0.000 0.000 0.686 127 G C -0.357 174.536 174.900 -0.011 0.000 1.229 127 G CA 0.452 45.550 45.100 -0.003 0.000 0.796 127 G HN 1.178 nan 8.290 nan 0.000 0.654 128 R N 0.872 121.368 120.500 -0.006 0.000 2.480 128 R HA 0.329 4.669 4.340 0.000 0.000 0.303 128 R C 0.428 176.714 176.300 -0.024 0.000 0.985 128 R CA -0.241 55.849 56.100 -0.017 0.000 1.051 128 R CB 0.236 30.529 30.300 -0.012 0.000 0.935 128 R HN 0.471 nan 8.270 nan 0.000 0.410 129 V N 4.589 124.482 119.914 -0.035 0.000 2.583 129 V HA 0.235 4.355 4.120 0.000 0.000 0.287 129 V C 0.668 176.739 176.094 -0.038 0.000 1.051 129 V CA -0.336 61.944 62.300 -0.034 0.000 1.010 129 V CB 1.183 32.982 31.823 -0.040 0.000 0.988 129 V HN 0.979 nan 8.190 nan 0.000 0.478 130 A N 4.106 126.908 122.820 -0.031 0.000 2.498 130 A HA 0.590 4.911 4.320 0.000 0.000 0.239 130 A C 0.919 178.480 177.584 -0.038 0.000 1.068 130 A CA 0.688 52.706 52.037 -0.031 0.000 0.766 130 A CB -0.558 18.428 19.000 -0.024 0.000 1.003 130 A HN 2.246 nan 8.150 nan 0.000 0.497 131 G N 2.040 110.816 108.800 -0.040 0.000 2.758 131 G HA2 0.025 3.986 3.960 0.000 0.000 0.686 131 G HA3 0.025 3.986 3.960 0.000 0.000 0.686 131 G C -2.887 171.978 174.900 -0.058 0.000 1.389 131 G CA -0.462 44.611 45.100 -0.045 0.000 0.845 131 G HN 0.810 nan 8.290 nan 0.000 0.572 132 P HA 0.400 nan 4.420 nan 0.000 0.269 132 P C 0.223 177.472 177.300 -0.084 0.000 1.215 132 P CA -0.499 62.556 63.100 -0.074 0.000 0.780 132 P CB 0.805 32.463 31.700 -0.071 0.000 0.898 133 V N 4.724 124.581 119.914 -0.095 0.000 2.461 133 V HA 0.201 4.322 4.120 0.000 0.000 0.275 133 V C -1.957 174.073 176.094 -0.107 0.000 1.047 133 V CA -1.594 60.644 62.300 -0.103 0.000 0.955 133 V CB 0.628 32.385 31.823 -0.111 0.000 0.988 133 V HN 0.562 nan 8.190 nan 0.000 0.471 134 P HA 0.151 nan 4.420 nan 0.000 0.268 134 P C -0.607 176.615 177.300 -0.131 0.000 1.205 134 P CA 0.077 63.097 63.100 -0.132 0.000 0.771 134 P CB 0.551 32.175 31.700 -0.126 0.000 0.858 135 V N 1.818 121.619 119.914 -0.189 0.000 2.612 135 V HA 0.530 4.650 4.120 0.000 0.000 0.301 135 V C -0.024 176.055 176.094 -0.025 0.000 1.046 135 V CA -0.995 61.214 62.300 -0.152 0.000 0.946 135 V CB 1.624 33.272 31.823 -0.291 0.000 1.003 135 V HN 0.421 nan 8.190 nan 0.000 0.459 136 I N 3.796 124.436 120.570 0.117 0.000 2.385 136 I HA 0.553 4.723 4.170 0.000 0.000 0.294 136 I C 0.823 177.127 176.117 0.312 0.000 0.988 136 I CA -0.016 61.392 61.300 0.180 0.000 1.265 136 I CB 1.861 39.934 38.000 0.122 0.000 1.388 136 I HN 1.102 nan 8.210 nan 0.000 0.480 137 S N 4.425 120.217 115.700 0.154 0.000 2.632 137 S HA 0.353 4.824 4.470 0.000 0.000 0.267 137 S C -0.145 174.373 174.600 -0.137 0.000 1.276 137 S CA -0.555 57.532 58.200 -0.188 0.000 0.998 137 S CB 1.585 64.385 63.200 -0.668 0.000 0.953 137 S HN 0.598 nan 8.310 nan 0.000 0.547 138 S N 1.495 117.086 115.700 -0.181 0.000 2.542 138 S HA 0.402 4.873 4.470 0.000 0.000 0.245 138 S C -0.648 173.945 174.600 -0.011 0.000 1.325 138 S CA -0.801 57.387 58.200 -0.020 0.000 1.176 138 S CB -0.406 62.834 63.200 0.066 0.000 1.045 138 S HN 0.602 nan 8.310 nan 0.000 0.481 139 I N 4.389 124.908 120.570 -0.084 0.000 2.278 139 I HA 0.260 4.430 4.170 0.000 0.000 0.296 139 I C 1.388 177.421 176.117 -0.140 0.000 1.121 139 I CA -0.236 60.995 61.300 -0.115 0.000 1.267 139 I CB -0.331 37.597 38.000 -0.120 0.000 1.447 139 I HN 0.567 nan 8.210 nan 0.000 0.509 140 G N 4.317 112.972 108.800 -0.243 0.000 2.664 140 G HA2 0.316 4.277 3.960 0.000 0.000 0.242 140 G HA3 0.316 4.277 3.960 0.000 0.000 0.242 140 G C 0.574 175.308 174.900 -0.277 0.000 1.225 140 G CA -0.405 44.385 45.100 -0.516 0.000 0.849 140 G HN 0.737 nan 8.290 nan 0.000 0.581 141 G N -0.207 108.439 108.800 -0.258 0.000 2.313 141 G HA2 0.436 4.396 3.960 0.000 0.000 0.250 141 G HA3 0.436 4.396 3.960 0.000 0.000 0.250 141 G C -0.364 174.475 174.900 -0.100 0.000 1.281 141 G CA 0.150 45.169 45.100 -0.135 0.000 0.917 141 G HN 0.624 nan 8.290 nan 0.000 0.501 142 D N -0.449 119.909 120.400 -0.070 0.000 2.851 142 D HA 0.326 4.966 4.640 0.000 0.000 0.339 142 D C 0.530 176.807 176.300 -0.038 0.000 1.347 142 D CA -0.129 53.841 54.000 -0.049 0.000 0.888 142 D CB 0.853 41.624 40.800 -0.048 0.000 1.431 142 D HN 0.543 nan 8.370 nan 0.000 0.509 143 T N -0.971 113.566 114.554 -0.030 0.000 2.856 143 T HA 0.251 4.602 4.350 0.000 0.000 0.306 143 T C -1.810 172.871 174.700 -0.032 0.000 1.062 143 T CA -0.694 61.390 62.100 -0.026 0.000 1.083 143 T CB 0.922 69.777 68.868 -0.021 0.000 0.984 143 T HN 0.096 nan 8.240 nan 0.000 0.542 144 P HA -0.140 nan 4.420 nan 0.000 0.215 144 P C 1.683 178.960 177.300 -0.039 0.000 1.157 144 P CA 1.113 64.189 63.100 -0.040 0.000 0.874 144 P CB 0.050 31.727 31.700 -0.039 0.000 0.790 145 E N -0.256 119.925 120.200 -0.032 0.000 2.077 145 E HA -0.163 4.187 4.350 0.000 0.000 0.193 145 E C 2.081 178.665 176.600 -0.026 0.000 0.989 145 E CA 1.601 57.984 56.400 -0.028 0.000 0.800 145 E CB -1.185 28.502 29.700 -0.022 0.000 0.746 145 E HN 0.212 nan 8.360 nan 0.000 0.452 146 A N 1.282 124.087 122.820 -0.025 0.000 1.930 146 A HA -0.111 4.209 4.320 0.000 0.000 0.217 146 A C 2.329 179.897 177.584 -0.026 0.000 1.175 146 A CA 1.390 53.414 52.037 -0.022 0.000 0.627 146 A CB -0.475 18.513 19.000 -0.021 0.000 0.815 146 A HN 0.129 nan 8.150 nan 0.000 0.443 147 M N -1.416 118.161 119.600 -0.038 0.000 2.067 147 M HA -0.156 4.324 4.480 0.000 0.000 0.260 147 M C 2.417 178.685 176.300 -0.054 0.000 1.069 147 M CA 1.997 57.267 55.300 -0.050 0.000 1.117 147 M CB -0.350 32.215 32.600 -0.058 0.000 1.334 147 M HN 0.474 nan 8.290 nan 0.000 0.407 148 R N 0.395 120.862 120.500 -0.054 0.000 2.113 148 R HA -0.216 4.124 4.340 0.000 0.000 0.244 148 R C 2.067 178.344 176.300 -0.038 0.000 1.142 148 R CA 2.054 58.120 56.100 -0.056 0.000 0.953 148 R CB -0.349 29.921 30.300 -0.050 0.000 0.860 148 R HN 0.419 nan 8.270 nan 0.000 0.438 149 A N 0.373 123.179 122.820 -0.023 0.000 1.969 149 A HA -0.151 4.169 4.320 0.000 0.000 0.218 149 A C 2.032 179.622 177.584 0.011 0.000 1.169 149 A CA 1.480 53.513 52.037 -0.007 0.000 0.635 149 A CB -0.294 18.703 19.000 -0.005 0.000 0.810 149 A HN 0.328 nan 8.150 nan 0.000 0.445 150 K N -0.497 119.911 120.400 0.013 0.000 2.155 150 K HA -0.016 4.304 4.320 0.000 0.000 0.203 150 K C 1.725 178.393 176.600 0.113 0.000 1.052 150 K CA 1.096 57.424 56.287 0.069 0.000 0.948 150 K CB -0.158 32.367 32.500 0.041 0.000 0.728 150 K HN 0.253 nan 8.250 nan 0.000 0.448 151 V N 0.998 120.896 119.914 -0.027 0.000 2.407 151 V HA -0.275 3.845 4.120 0.000 0.000 0.248 151 V C 2.240 178.327 176.094 -0.011 0.000 1.055 151 V CA 2.001 64.211 62.300 -0.150 0.000 1.049 151 V CB -0.630 31.027 31.823 -0.276 0.000 0.662 151 V HN 0.411 nan 8.190 nan 0.000 0.455 152 A N -0.148 122.684 122.820 0.020 0.000 1.858 152 A HA -0.223 4.097 4.320 0.000 0.000 0.216 152 A C 2.379 180.004 177.584 0.068 0.000 1.190 152 A CA 1.836 53.902 52.037 0.047 0.000 0.617 152 A CB -0.573 18.442 19.000 0.025 0.000 0.827 152 A HN 0.448 nan 8.150 nan 0.000 0.443 153 R N -1.296 119.229 120.500 0.043 0.000 2.133 153 R HA -0.246 4.094 4.340 0.000 0.000 0.245 153 R C 2.128 178.391 176.300 -0.062 0.000 1.137 153 R CA 2.275 58.356 56.100 -0.031 0.000 0.947 153 R CB -0.647 29.590 30.300 -0.105 0.000 0.865 153 R HN 0.758 nan 8.270 nan 0.000 0.437 154 H N -0.873 118.158 119.070 -0.065 0.000 2.387 154 H HA -0.061 4.495 4.556 0.001 0.000 0.299 154 H C 2.141 177.579 175.328 0.184 0.000 1.090 154 H CA 1.673 57.621 56.048 -0.167 0.000 1.332 154 H CB -0.099 29.408 29.762 -0.426 0.000 1.386 154 H HN 0.153 nan 8.280 nan 0.000 0.516 155 R N 0.717 121.415 120.500 0.330 0.000 2.083 155 R HA -0.141 4.199 4.340 0.000 0.000 0.237 155 R C 2.306 178.735 176.300 0.216 0.000 1.137 155 R CA 1.357 57.639 56.100 0.303 0.000 0.951 155 R CB -0.341 30.097 30.300 0.229 0.000 0.851 155 R HN 0.352 nan 8.270 nan 0.000 0.434 156 A N 0.514 123.424 122.820 0.150 0.000 2.019 156 A HA -0.168 4.152 4.320 0.000 0.000 0.219 156 A C 1.825 179.478 177.584 0.116 0.000 1.164 156 A CA 1.324 53.423 52.037 0.104 0.000 0.644 156 A CB -0.266 18.772 19.000 0.063 0.000 0.805 156 A HN 0.542 nan 8.150 nan 0.000 0.449 157 Q N -1.632 118.276 119.800 0.180 0.000 2.444 157 Q HA 0.276 4.616 4.340 0.000 0.000 0.206 157 Q C 0.898 177.024 176.000 0.209 0.000 0.948 157 Q CA 0.365 56.296 55.803 0.214 0.000 0.946 157 Q CB 0.163 29.075 28.738 0.290 0.000 1.027 157 Q HN 0.861 nan 8.270 nan 0.000 0.513 158 G N 0.458 109.378 108.800 0.200 0.000 2.141 158 G HA2 -0.236 3.724 3.960 0.000 0.000 0.195 158 G HA3 -0.236 3.724 3.960 0.000 0.000 0.195 158 G C -0.352 174.537 174.900 -0.017 0.000 1.012 158 G CA -0.627 44.508 45.100 0.057 0.000 0.696 158 G HN 0.242 nan 8.290 nan 0.000 0.508 159 F N 0.138 120.099 119.950 0.019 0.000 2.396 159 F HA 0.570 5.097 4.527 0.000 0.000 0.343 159 F C 1.473 177.203 175.800 -0.117 0.000 1.104 159 F CA -0.257 57.712 58.000 -0.052 0.000 1.161 159 F CB 1.548 40.531 39.000 -0.030 0.000 1.146 159 F HN -0.045 nan 8.300 nan 0.000 0.522 160 K N 1.363 121.738 120.400 -0.042 0.000 2.399 160 K HA 0.238 4.559 4.320 0.000 0.000 0.196 160 K C 0.706 177.189 176.600 -0.194 0.000 1.103 160 K CA -0.051 56.194 56.287 -0.071 0.000 0.986 160 K CB 0.915 33.396 32.500 -0.032 0.000 0.952 160 K HN 0.710 nan 8.250 nan 0.000 0.541 161 G N 0.396 109.049 108.800 -0.244 0.000 2.416 161 G HA2 0.399 4.360 3.960 0.000 0.000 0.329 161 G HA3 0.399 4.360 3.960 0.000 0.000 0.329 161 G C -1.234 173.356 174.900 -0.517 0.000 1.173 161 G CA -0.382 44.607 45.100 -0.185 0.000 0.929 161 G HN 0.113 nan 8.290 nan 0.000 0.475 162 H N 0.471 119.432 119.070 -0.182 0.000 2.782 162 H HA 0.382 4.938 4.556 0.000 0.000 0.347 162 H C -0.902 174.355 175.328 -0.120 0.000 1.038 162 H CA -0.537 55.402 56.048 -0.182 0.000 1.255 162 H CB 2.210 31.820 29.762 -0.253 0.000 1.623 162 H HN 0.460 nan 8.280 nan 0.000 0.525 163 S N 4.202 119.920 115.700 0.031 0.000 2.410 163 S HA 0.392 4.862 4.470 0.000 0.000 0.304 163 S C 0.220 174.819 174.600 -0.002 0.000 1.095 163 S CA -0.850 57.351 58.200 0.002 0.000 1.089 163 S CB -0.677 62.529 63.200 0.009 0.000 0.968 163 S HN 0.542 nan 8.310 nan 0.000 0.480 164 I N 2.721 123.289 120.570 -0.004 0.000 2.339 164 I HA 0.627 4.798 4.170 0.000 0.000 0.290 164 I C -0.404 175.691 176.117 -0.036 0.000 0.994 164 I CA -0.988 60.301 61.300 -0.018 0.000 1.191 164 I CB 1.169 39.171 38.000 0.003 0.000 1.343 164 I HN 0.193 nan 8.210 nan 0.000 0.458 165 K N 8.238 128.604 120.400 -0.057 0.000 2.297 165 K HA 0.545 4.866 4.320 0.000 0.000 0.286 165 K C -0.323 176.250 176.600 -0.046 0.000 1.053 165 K CA -0.248 56.006 56.287 -0.056 0.000 0.940 165 K CB 1.694 34.138 32.500 -0.094 0.000 1.019 165 K HN 0.853 nan 8.250 nan 0.000 0.475 166 I N -2.996 117.557 120.570 -0.030 0.000 3.108 166 I HA 0.818 4.988 4.170 0.000 0.000 0.312 166 I C 0.197 176.300 176.117 -0.024 0.000 1.095 166 I CA -1.029 60.260 61.300 -0.018 0.000 1.000 166 I CB 2.506 40.502 38.000 -0.006 0.000 1.229 166 I HN 0.554 nan 8.210 nan 0.000 0.454 167 G N 2.251 111.038 108.800 -0.021 0.000 2.508 167 G HA2 0.369 4.329 3.960 0.000 0.000 0.232 167 G HA3 0.369 4.329 3.960 0.000 0.000 0.232 167 G C -0.425 174.451 174.900 -0.039 0.000 1.450 167 G CA -0.290 44.759 45.100 -0.085 0.000 0.923 167 G HN 1.097 nan 8.290 nan 0.000 0.559 168 A N 0.817 123.666 122.820 0.048 0.000 2.354 168 A HA 0.840 5.161 4.320 0.000 0.000 0.269 168 A C 1.169 178.819 177.584 0.110 0.000 1.109 168 A CA 0.571 52.656 52.037 0.079 0.000 0.800 168 A CB 0.544 19.602 19.000 0.095 0.000 1.045 168 A HN 2.116 nan 8.150 nan 0.000 0.489 169 S N 1.535 117.273 115.700 0.063 0.000 2.600 169 S HA 0.137 4.607 4.470 0.000 0.000 0.265 169 S C 0.720 175.366 174.600 0.077 0.000 1.325 169 S CA -0.053 58.186 58.200 0.065 0.000 1.002 169 S CB 0.551 63.772 63.200 0.035 0.000 0.921 169 S HN 0.661 nan 8.310 nan 0.000 0.554 170 E N 1.359 121.600 120.200 0.068 0.000 2.085 170 E HA -0.141 4.210 4.350 0.000 0.000 0.194 170 E C 2.423 179.038 176.600 0.024 0.000 0.994 170 E CA 1.638 58.064 56.400 0.043 0.000 0.801 170 E CB -1.148 28.572 29.700 0.033 0.000 0.743 170 E HN 0.828 nan 8.360 nan 0.000 0.453 171 A N 1.339 124.172 122.820 0.022 0.000 1.940 171 A HA -0.232 4.088 4.320 0.000 0.000 0.219 171 A C 1.984 179.575 177.584 0.012 0.000 1.176 171 A CA 1.750 53.795 52.037 0.013 0.000 0.631 171 A CB -0.479 18.528 19.000 0.012 0.000 0.814 171 A HN 0.241 nan 8.150 nan 0.000 0.446 172 E N -2.228 117.982 120.200 0.018 0.000 2.285 172 E HA 0.205 4.555 4.350 0.000 0.000 0.194 172 E C 1.242 177.849 176.600 0.012 0.000 0.997 172 E CA 0.466 56.875 56.400 0.014 0.000 0.845 172 E CB -0.008 29.704 29.700 0.019 0.000 0.782 172 E HN 0.742 nan 8.360 nan 0.000 0.491 173 G N -0.374 108.434 108.800 0.013 0.000 2.370 173 G HA2 -0.084 3.876 3.960 0.000 0.000 0.174 173 G HA3 -0.084 3.876 3.960 0.000 0.000 0.174 173 G C 0.712 175.609 174.900 -0.006 0.000 1.002 173 G CA -0.241 44.859 45.100 0.000 0.000 0.730 173 G HN 0.604 nan 8.290 nan 0.000 0.497 174 G N 0.853 109.671 108.800 0.029 0.000 2.594 174 G HA2 -0.161 3.799 3.960 0.000 0.000 0.297 174 G HA3 -0.161 3.799 3.960 0.000 0.000 0.297 174 G C -0.613 174.237 174.900 -0.083 0.000 1.273 174 G CA 1.060 46.174 45.100 0.024 0.000 0.974 174 G HN 0.617 nan 8.290 nan 0.000 0.552 175 P HA 0.018 nan 4.420 nan 0.000 0.216 175 P C 2.236 179.442 177.300 -0.158 0.000 1.150 175 P CA 3.050 65.881 63.100 -0.447 0.000 0.837 175 P CB -0.343 31.045 31.700 -0.520 0.000 0.786 176 A N -0.422 122.326 122.820 -0.119 0.000 1.883 176 A HA -0.206 4.114 4.320 0.000 0.000 0.217 176 A C 2.149 179.706 177.584 -0.045 0.000 1.186 176 A CA 1.712 53.707 52.037 -0.070 0.000 0.624 176 A CB -1.700 17.265 19.000 -0.058 0.000 0.822 176 A HN 0.181 nan 8.150 nan 0.000 0.444 177 L N 0.071 121.276 121.223 -0.030 0.000 2.017 177 L HA -0.161 4.179 4.340 0.000 0.000 0.208 177 L C 1.681 178.548 176.870 -0.006 0.000 1.073 177 L CA 2.555 57.388 54.840 -0.013 0.000 0.745 177 L CB -0.702 41.358 42.059 0.002 0.000 0.894 177 L HN 0.347 nan 8.230 nan 0.000 0.432 178 D N -0.050 120.361 120.400 0.018 0.000 2.117 178 D HA -0.166 4.474 4.640 0.000 0.000 0.197 178 D C 2.178 178.475 176.300 -0.005 0.000 0.987 178 D CA 1.539 55.557 54.000 0.031 0.000 0.829 178 D CB -0.160 40.712 40.800 0.120 0.000 0.961 178 D HN 0.519 nan 8.370 nan 0.000 0.460 179 A N 1.116 123.923 122.820 -0.022 0.000 1.902 179 A HA -0.210 4.111 4.320 0.000 0.000 0.217 179 A C 2.086 179.642 177.584 -0.047 0.000 1.181 179 A CA 1.472 53.486 52.037 -0.039 0.000 0.623 179 A CB -0.509 18.462 19.000 -0.047 0.000 0.818 179 A HN 0.208 nan 8.150 nan 0.000 0.443 180 E N -0.536 119.639 120.200 -0.042 0.000 2.077 180 E HA -0.188 4.163 4.350 0.000 0.000 0.193 180 E C 2.319 178.888 176.600 -0.051 0.000 0.989 180 E CA 1.089 57.462 56.400 -0.045 0.000 0.800 180 E CB -0.169 29.509 29.700 -0.038 0.000 0.746 180 E HN 0.542 nan 8.360 nan 0.000 0.452 181 R N 0.383 120.856 120.500 -0.045 0.000 2.091 181 R HA -0.133 4.208 4.340 0.000 0.000 0.238 181 R C 2.368 178.626 176.300 -0.071 0.000 1.136 181 R CA 1.194 57.264 56.100 -0.051 0.000 0.959 181 R CB -0.298 29.979 30.300 -0.038 0.000 0.856 181 R HN 0.193 nan 8.270 nan 0.000 0.437 182 I N 0.205 120.732 120.570 -0.073 0.000 2.163 182 I HA -0.278 3.892 4.170 0.000 0.000 0.240 182 I C 2.740 178.773 176.117 -0.139 0.000 1.081 182 I CA 1.779 63.018 61.300 -0.102 0.000 1.353 182 I CB -0.588 37.359 38.000 -0.087 0.000 1.054 182 I HN 0.348 nan 8.210 nan 0.000 0.407 183 T N -0.587 113.900 114.554 -0.112 0.000 2.788 183 T HA -0.137 4.214 4.350 0.000 0.000 0.268 183 T C 1.982 176.607 174.700 -0.126 0.000 1.044 183 T CA 1.098 63.127 62.100 -0.118 0.000 1.139 183 T CB -0.511 68.306 68.868 -0.085 0.000 0.867 183 T HN 0.325 nan 8.240 nan 0.000 0.454 184 A N 0.627 123.384 122.820 -0.104 0.000 1.902 184 A HA -0.012 4.308 4.320 0.000 0.000 0.217 184 A C 2.780 180.291 177.584 -0.121 0.000 1.181 184 A CA 1.481 53.461 52.037 -0.095 0.000 0.623 184 A CB -1.416 17.541 19.000 -0.071 0.000 0.818 184 A HN 0.715 nan 8.150 nan 0.000 0.443 185 C N -0.484 118.728 119.300 -0.146 0.000 2.432 185 C HA 0.036 4.496 4.460 0.000 0.000 0.280 185 C C 2.295 177.092 174.990 -0.320 0.000 1.353 185 C CA 0.782 59.697 59.018 -0.172 0.000 1.766 185 C CB -1.252 26.412 27.740 -0.126 0.000 1.924 185 C HN 0.582 nan 8.230 nan 0.000 0.509 186 L N 0.324 121.300 121.223 -0.412 0.000 2.529 186 L HA 0.123 4.463 4.340 0.000 0.000 0.223 186 L C 2.690 179.401 176.870 -0.266 0.000 1.113 186 L CA 0.708 55.208 54.840 -0.565 0.000 0.861 186 L CB -0.911 40.813 42.059 -0.557 0.000 1.012 186 L HN 0.219 nan 8.230 nan 0.000 0.461 187 A N 0.376 123.093 122.820 -0.172 0.000 1.986 187 A HA -0.199 4.122 4.320 0.000 0.000 0.220 187 A C 1.379 178.928 177.584 -0.059 0.000 1.171 187 A CA 1.762 53.740 52.037 -0.099 0.000 0.640 187 A CB -0.248 18.705 19.000 -0.077 0.000 0.811 187 A HN 0.374 nan 8.150 nan 0.000 0.451 188 D N -0.745 119.629 120.400 -0.044 0.000 2.501 188 D HA 0.099 4.739 4.640 0.000 0.000 0.226 188 D C 0.289 176.617 176.300 0.046 0.000 1.198 188 D CA -0.234 53.767 54.000 0.002 0.000 0.830 188 D CB -0.048 40.756 40.800 0.007 0.000 1.014 188 D HN 0.683 nan 8.370 nan 0.000 0.496 189 R N 0.757 121.286 120.500 0.049 0.000 2.590 189 R HA 0.161 4.501 4.340 0.000 0.000 0.274 189 R C -0.102 176.272 176.300 0.123 0.000 1.061 189 R CA -0.033 56.155 56.100 0.146 0.000 1.081 189 R CB 0.718 31.122 30.300 0.173 0.000 0.984 189 R HN -0.201 nan 8.270 nan 0.000 0.448 190 Q N 2.360 122.251 119.800 0.152 0.000 2.257 190 Q HA 0.404 4.744 4.340 0.000 0.000 0.262 190 Q C -2.319 173.753 176.000 0.119 0.000 0.997 190 Q CA -2.498 53.372 55.803 0.113 0.000 0.873 190 Q CB 1.225 30.024 28.738 0.103 0.000 1.312 190 Q HN 0.544 nan 8.270 nan 0.000 0.450 191 P HA 0.003 nan 4.420 nan 0.000 0.264 191 P C 0.550 177.903 177.300 0.090 0.000 1.179 191 P CA 1.262 64.413 63.100 0.085 0.000 0.763 191 P CB 0.241 31.977 31.700 0.060 0.000 0.806 192 G N 0.806 109.663 108.800 0.096 0.000 2.157 192 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 192 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 192 G C 0.021 174.984 174.900 0.105 0.000 0.979 192 G CA -0.267 44.884 45.100 0.084 0.000 0.650 192 G HN 0.555 nan 8.290 nan 0.000 0.529 193 E N -1.635 118.658 120.200 0.155 0.000 2.250 193 E HA 0.636 4.986 4.350 0.000 0.000 0.265 193 E C -0.700 176.040 176.600 0.233 0.000 1.033 193 E CA -0.895 55.596 56.400 0.152 0.000 0.888 193 E CB 1.279 31.097 29.700 0.197 0.000 1.151 193 E HN 0.275 nan 8.360 nan 0.000 0.412 194 W N 1.595 122.791 121.300 -0.173 0.000 3.097 194 W HA 0.377 5.038 4.660 0.000 0.000 0.335 194 W C -1.997 174.360 176.519 -0.269 0.000 1.114 194 W CA -0.418 56.871 57.345 -0.093 0.000 1.231 194 W CB 0.991 30.409 29.460 -0.070 0.000 1.388 194 W HN 0.399 nan 8.180 nan 0.000 0.485 195 Y N 5.787 125.779 120.300 -0.514 0.000 2.376 195 Y HA 0.630 5.180 4.550 0.000 0.000 0.340 195 Y C -0.354 175.068 175.900 -0.797 0.000 0.965 195 Y CA -1.002 56.823 58.100 -0.458 0.000 1.078 195 Y CB 1.789 40.120 38.460 -0.214 0.000 1.193 195 Y HN 0.152 nan 8.280 nan 0.000 0.452 196 L N 3.101 124.042 121.223 -0.470 0.000 2.313 196 L HA 0.757 5.097 4.340 0.000 0.000 0.283 196 L C -0.371 176.408 176.870 -0.152 0.000 1.013 196 L CA -1.011 53.594 54.840 -0.391 0.000 0.816 196 L CB 1.622 43.483 42.059 -0.330 0.000 1.236 196 L HN 0.791 nan 8.230 nan 0.000 0.419 197 A N 2.325 125.073 122.820 -0.120 0.000 2.366 197 A HA 0.317 4.637 4.320 0.000 0.000 0.322 197 A C -0.702 176.851 177.584 -0.050 0.000 1.397 197 A CA -0.420 51.577 52.037 -0.066 0.000 0.984 197 A CB 0.101 19.066 19.000 -0.058 0.000 1.149 197 A HN 0.611 nan 8.150 nan 0.000 0.540 198 D N 2.987 123.365 120.400 -0.036 0.000 2.359 198 D HA 0.517 5.157 4.640 0.000 0.000 0.230 198 D C 0.785 177.078 176.300 -0.012 0.000 1.118 198 D CA 0.287 54.276 54.000 -0.019 0.000 0.844 198 D CB 1.531 42.325 40.800 -0.011 0.000 1.059 198 D HN 0.399 nan 8.370 nan 0.000 0.493 199 A N 3.761 126.574 122.820 -0.011 0.000 2.238 199 A HA 0.093 4.413 4.320 0.000 0.000 0.210 199 A C 0.782 178.370 177.584 0.006 0.000 1.179 199 A CA -0.064 51.963 52.037 -0.018 0.000 0.827 199 A CB -0.588 18.388 19.000 -0.040 0.000 0.856 199 A HN 0.800 nan 8.150 nan 0.000 0.488 200 N N 0.507 119.229 118.700 0.036 0.000 2.725 200 N HA -0.220 4.521 4.740 0.000 0.000 0.251 200 N C -0.025 175.521 175.510 0.061 0.000 1.031 200 N CA 0.797 53.899 53.050 0.087 0.000 0.720 200 N CB -1.847 36.718 38.487 0.131 0.000 0.930 200 N HN 0.700 nan 8.380 nan 0.000 0.543 201 N N -2.910 115.803 118.700 0.021 0.000 2.741 201 N HA -0.202 4.538 4.740 0.000 0.000 0.250 201 N C 0.741 176.248 175.510 -0.006 0.000 1.115 201 N CA 0.630 53.681 53.050 0.001 0.000 0.724 201 N CB -0.914 37.573 38.487 0.000 0.000 1.090 201 N HN 0.666 nan 8.380 nan 0.000 0.558 202 G N -0.375 108.411 108.800 -0.023 0.000 3.324 202 G HA2 0.364 4.325 3.960 0.000 0.000 0.251 202 G HA3 0.364 4.325 3.960 0.000 0.000 0.251 202 G C 0.300 175.132 174.900 -0.113 0.000 1.072 202 G CA -0.168 44.905 45.100 -0.045 0.000 0.787 202 G HN 0.126 nan 8.290 nan 0.000 0.537 203 L N 2.113 123.258 121.223 -0.129 0.000 2.322 203 L HA 0.424 4.764 4.340 0.000 0.000 0.279 203 L C 0.881 177.705 176.870 -0.077 0.000 1.036 203 L CA -0.916 53.804 54.840 -0.199 0.000 0.807 203 L CB 1.534 43.481 42.059 -0.187 0.000 1.226 203 L HN 0.078 nan 8.230 nan 0.000 0.433 204 T N -1.325 113.207 114.554 -0.038 0.000 2.860 204 T HA 0.158 4.509 4.350 0.000 0.000 0.299 204 T C 1.306 176.033 174.700 0.045 0.000 1.045 204 T CA -0.846 61.266 62.100 0.021 0.000 1.071 204 T CB 1.468 70.364 68.868 0.047 0.000 0.985 204 T HN 0.276 nan 8.240 nan 0.000 0.537 205 V N 1.091 121.025 119.914 0.032 0.000 2.407 205 V HA -0.137 3.983 4.120 0.000 0.000 0.248 205 V C 2.898 179.019 176.094 0.045 0.000 1.055 205 V CA 2.132 64.449 62.300 0.029 0.000 1.049 205 V CB -0.975 30.857 31.823 0.015 0.000 0.662 205 V HN 1.040 nan 8.190 nan 0.000 0.455 206 E N 0.158 120.388 120.200 0.050 0.000 2.085 206 E HA -0.308 4.042 4.350 0.000 0.000 0.194 206 E C 2.163 178.802 176.600 0.064 0.000 0.994 206 E CA 2.152 58.578 56.400 0.044 0.000 0.801 206 E CB -0.212 29.510 29.700 0.037 0.000 0.743 206 E HN 0.846 nan 8.360 nan 0.000 0.453 207 H N -0.301 118.764 119.070 -0.007 0.000 2.321 207 H HA -0.037 4.519 4.556 0.000 0.000 0.300 207 H C 1.981 177.301 175.328 -0.013 0.000 1.087 207 H CA 2.071 58.114 56.048 -0.009 0.000 1.319 207 H CB -0.062 29.696 29.762 -0.006 0.000 1.379 207 H HN 0.229 nan 8.280 nan 0.000 0.501 208 A N 0.837 123.792 122.820 0.224 0.000 1.908 208 A HA -0.138 4.182 4.320 0.000 0.000 0.218 208 A C 2.488 180.103 177.584 0.051 0.000 1.181 208 A CA 1.605 53.724 52.037 0.136 0.000 0.627 208 A CB -0.872 18.168 19.000 0.067 0.000 0.818 208 A HN 0.492 nan 8.150 nan 0.000 0.445 209 L N -1.343 119.897 121.223 0.028 0.000 2.056 209 L HA -0.177 4.163 4.340 0.000 0.000 0.207 209 L C 2.884 179.743 176.870 -0.019 0.000 1.078 209 L CA 1.439 56.280 54.840 0.001 0.000 0.749 209 L CB -0.468 41.591 42.059 0.001 0.000 0.901 209 L HN 0.352 nan 8.230 nan 0.000 0.433 210 R N -0.486 119.991 120.500 -0.037 0.000 2.083 210 R HA -0.217 4.124 4.340 0.000 0.000 0.237 210 R C 2.325 178.573 176.300 -0.086 0.000 1.137 210 R CA 1.773 57.828 56.100 -0.074 0.000 0.951 210 R CB -0.362 29.867 30.300 -0.118 0.000 0.851 210 R HN 0.327 nan 8.270 nan 0.000 0.434 211 M N 0.309 119.853 119.600 -0.093 0.000 2.086 211 M HA -0.180 4.300 4.480 0.000 0.000 0.261 211 M C 1.595 177.873 176.300 -0.037 0.000 1.067 211 M CA 1.535 56.794 55.300 -0.068 0.000 1.116 211 M CB 0.026 32.622 32.600 -0.007 0.000 1.348 211 M HN 0.105 nan 8.290 nan 0.000 0.407 212 L N -0.092 121.117 121.223 -0.022 0.000 2.042 212 L HA -0.176 4.165 4.340 0.000 0.000 0.210 212 L C 2.732 179.586 176.870 -0.027 0.000 1.076 212 L CA 1.937 56.765 54.840 -0.021 0.000 0.749 212 L CB -1.546 40.505 42.059 -0.014 0.000 0.893 212 L HN 0.392 nan 8.230 nan 0.000 0.432 213 S N -1.074 114.608 115.700 -0.030 0.000 2.382 213 S HA -0.128 4.342 4.470 0.000 0.000 0.228 213 S C 1.999 176.578 174.600 -0.035 0.000 1.027 213 S CA 1.052 59.234 58.200 -0.031 0.000 0.991 213 S CB -0.091 63.090 63.200 -0.032 0.000 0.823 213 S HN 0.396 nan 8.310 nan 0.000 0.469 214 L N 0.915 122.112 121.223 -0.043 0.000 2.313 214 L HA 0.221 4.561 4.340 0.000 0.000 0.214 214 L C 0.538 177.383 176.870 -0.042 0.000 1.119 214 L CA 0.068 54.881 54.840 -0.046 0.000 0.809 214 L CB -0.260 41.765 42.059 -0.057 0.000 0.933 214 L HN 0.235 nan 8.230 nan 0.000 0.449 215 L N 1.780 122.979 121.223 -0.041 0.000 2.490 215 L HA 0.087 4.428 4.340 0.000 0.000 0.274 215 L C -1.693 175.154 176.870 -0.039 0.000 1.201 215 L CA -1.547 53.268 54.840 -0.043 0.000 0.869 215 L CB -0.173 41.860 42.059 -0.043 0.000 1.123 215 L HN -0.068 nan 8.230 nan 0.000 0.484 216 P HA 0.186 nan 4.420 nan 0.000 0.272 216 P C -2.516 174.764 177.300 -0.034 0.000 1.230 216 P CA -1.214 61.864 63.100 -0.037 0.000 0.788 216 P CB -0.302 31.373 31.700 -0.040 0.000 0.949 217 P HA 0.093 nan 4.420 nan 0.000 0.272 217 P C 0.695 177.981 177.300 -0.024 0.000 1.230 217 P CA 0.463 63.549 63.100 -0.023 0.000 0.788 217 P CB 0.063 31.753 31.700 -0.018 0.000 0.949 218 G N 0.158 108.946 108.800 -0.019 0.000 2.136 218 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 218 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 218 G C -0.137 174.749 174.900 -0.023 0.000 0.989 218 G CA -0.200 44.890 45.100 -0.016 0.000 0.682 218 G HN 0.452 nan 8.290 nan 0.000 0.522 219 L N 0.350 121.554 121.223 -0.033 0.000 2.375 219 L HA 0.512 4.852 4.340 0.000 0.000 0.271 219 L C 0.044 176.894 176.870 -0.032 0.000 1.107 219 L CA -0.783 54.028 54.840 -0.048 0.000 0.806 219 L CB 1.199 43.215 42.059 -0.071 0.000 1.146 219 L HN 0.112 nan 8.230 nan 0.000 0.447 220 D N 3.315 123.697 120.400 -0.030 0.000 2.467 220 D HA 0.441 5.081 4.640 0.000 0.000 0.220 220 D C -1.170 175.112 176.300 -0.030 0.000 1.103 220 D CA -0.167 53.834 54.000 0.003 0.000 0.886 220 D CB 0.722 41.556 40.800 0.056 0.000 1.025 220 D HN 0.239 nan 8.370 nan 0.000 0.514 221 I N 3.246 123.783 120.570 -0.056 0.000 2.722 221 I HA 0.397 4.567 4.170 0.000 0.000 0.295 221 I C -1.612 174.436 176.117 -0.115 0.000 1.161 221 I CA -0.769 60.467 61.300 -0.107 0.000 1.032 221 I CB 2.249 40.187 38.000 -0.103 0.000 1.244 221 I HN 0.053 nan 8.210 nan 0.000 0.421 222 V N 7.124 126.914 119.914 -0.206 0.000 2.435 222 V HA 0.469 4.589 4.120 0.000 0.000 0.290 222 V C -0.552 175.466 176.094 -0.127 0.000 1.030 222 V CA -0.758 61.453 62.300 -0.149 0.000 0.881 222 V CB 1.515 33.227 31.823 -0.185 0.000 0.983 222 V HN 0.607 nan 8.190 nan 0.000 0.445 223 L N 4.740 125.924 121.223 -0.065 0.000 2.265 223 L HA 0.530 4.870 4.340 0.000 0.000 0.288 223 L C -0.046 176.802 176.870 -0.038 0.000 1.058 223 L CA 0.318 55.127 54.840 -0.052 0.000 0.809 223 L CB 1.053 43.090 42.059 -0.036 0.000 1.179 223 L HN 0.836 nan 8.230 nan 0.000 0.429 224 E N 5.118 125.297 120.200 -0.036 0.000 2.171 224 E HA 0.583 4.934 4.350 0.000 0.000 0.271 224 E C 0.000 176.592 176.600 -0.013 0.000 0.916 224 E CA -0.267 56.124 56.400 -0.015 0.000 0.774 224 E CB 1.308 31.006 29.700 -0.003 0.000 1.128 224 E HN 1.001 nan 8.360 nan 0.000 0.403 225 A N 5.093 127.904 122.820 -0.015 0.000 2.466 225 A HA -0.119 4.201 4.320 0.000 0.000 0.295 225 A C -1.771 175.798 177.584 -0.024 0.000 1.465 225 A CA 0.541 52.569 52.037 -0.016 0.000 0.744 225 A CB -1.363 17.646 19.000 0.015 0.000 1.098 225 A HN 0.734 nan 8.150 nan 0.000 0.402 226 P HA 0.003 nan 4.420 nan 0.000 0.217 226 P C 0.623 177.898 177.300 -0.040 0.000 1.151 226 P CA 1.374 64.452 63.100 -0.037 0.000 0.828 226 P CB -0.006 31.673 31.700 -0.036 0.000 0.788 227 C N -1.487 117.789 119.300 -0.040 0.000 2.971 227 C HA 0.689 5.150 4.460 0.000 0.000 0.310 227 C C 1.922 176.901 174.990 -0.018 0.000 1.285 227 C CA -0.097 58.902 59.018 -0.031 0.000 1.593 227 C CB 1.247 28.967 27.740 -0.032 0.000 2.076 227 C HN 0.147 nan 8.230 nan 0.000 0.472 228 A N 0.828 123.646 122.820 -0.003 0.000 2.119 228 A HA 0.262 4.582 4.320 0.000 0.000 0.216 228 A C 0.909 178.513 177.584 0.033 0.000 1.152 228 A CA 1.282 53.326 52.037 0.012 0.000 0.708 228 A CB -0.246 18.763 19.000 0.014 0.000 0.805 228 A HN 1.144 nan 8.150 nan 0.000 0.460 229 S N -3.793 111.933 115.700 0.043 0.000 2.595 229 S HA 0.385 4.855 4.470 0.000 0.000 0.281 229 S C 0.450 175.124 174.600 0.123 0.000 1.117 229 S CA -0.559 57.699 58.200 0.097 0.000 0.873 229 S CB 0.479 63.734 63.200 0.092 0.000 1.108 229 S HN 0.358 nan 8.310 nan 0.000 0.477 230 W N 1.373 122.671 121.300 -0.004 0.000 2.318 230 W HA -0.194 4.466 4.660 0.000 0.000 0.313 230 W C 2.266 178.787 176.519 0.002 0.000 1.221 230 W CA 2.518 59.862 57.345 -0.000 0.000 1.266 230 W CB -0.852 28.609 29.460 0.000 0.000 1.150 230 W HN 0.943 nan 8.180 nan 0.000 0.496 231 A N 0.301 123.264 122.820 0.239 0.000 1.902 231 A HA -0.241 4.080 4.320 0.000 0.000 0.217 231 A C 1.810 179.424 177.584 0.050 0.000 1.181 231 A CA 1.978 54.098 52.037 0.139 0.000 0.623 231 A CB -0.933 18.137 19.000 0.117 0.000 0.818 231 A HN 0.451 nan 8.150 nan 0.000 0.443 232 E N -0.868 119.352 120.200 0.034 0.000 2.077 232 E HA -0.121 4.229 4.350 0.000 0.000 0.193 232 E C 2.091 178.669 176.600 -0.036 0.000 0.989 232 E CA 1.627 58.029 56.400 0.004 0.000 0.800 232 E CB -0.293 29.411 29.700 0.007 0.000 0.746 232 E HN 0.606 nan 8.360 nan 0.000 0.452 233 T N 1.071 115.577 114.554 -0.082 0.000 2.788 233 T HA -0.158 4.193 4.350 0.000 0.000 0.268 233 T C 1.768 176.371 174.700 -0.162 0.000 1.044 233 T CA 1.047 63.057 62.100 -0.150 0.000 1.139 233 T CB -0.080 68.632 68.868 -0.259 0.000 0.867 233 T HN 0.064 nan 8.240 nan 0.000 0.454 234 K N 0.682 120.984 120.400 -0.165 0.000 2.097 234 K HA -0.084 4.237 4.320 0.000 0.000 0.206 234 K C 2.713 179.284 176.600 -0.050 0.000 1.049 234 K CA 1.253 57.474 56.287 -0.109 0.000 0.933 234 K CB -0.219 32.259 32.500 -0.037 0.000 0.717 234 K HN 0.236 nan 8.250 nan 0.000 0.442 235 S N 0.699 116.382 115.700 -0.030 0.000 2.368 235 S HA -0.120 4.351 4.470 0.000 0.000 0.224 235 S C 1.886 176.474 174.600 -0.019 0.000 1.029 235 S CA 0.850 59.042 58.200 -0.012 0.000 0.988 235 S CB -0.205 62.995 63.200 0.000 0.000 0.838 235 S HN 0.307 nan 8.310 nan 0.000 0.462 236 L N 2.338 123.543 121.223 -0.030 0.000 2.017 236 L HA 0.061 4.402 4.340 0.000 0.000 0.208 236 L C 2.396 179.246 176.870 -0.034 0.000 1.073 236 L CA 2.128 56.951 54.840 -0.028 0.000 0.745 236 L CB -1.027 41.012 42.059 -0.033 0.000 0.894 236 L HN 0.286 nan 8.230 nan 0.000 0.432 237 R N 0.415 120.884 120.500 -0.052 0.000 2.117 237 R HA -0.140 4.201 4.340 0.000 0.000 0.243 237 R C 2.079 178.361 176.300 -0.030 0.000 1.143 237 R CA 1.757 57.826 56.100 -0.051 0.000 0.968 237 R CB -1.015 29.239 30.300 -0.076 0.000 0.863 237 R HN 0.496 nan 8.270 nan 0.000 0.444 238 A N -0.141 122.665 122.820 -0.023 0.000 2.070 238 A HA -0.060 4.261 4.320 0.000 0.000 0.220 238 A C 1.542 179.121 177.584 -0.009 0.000 1.159 238 A CA 1.527 53.557 52.037 -0.012 0.000 0.656 238 A CB -0.168 18.828 19.000 -0.006 0.000 0.800 238 A HN 0.367 nan 8.150 nan 0.000 0.453 239 R N -2.173 118.321 120.500 -0.011 0.000 2.659 239 R HA 0.259 4.599 4.340 0.000 0.000 0.418 239 R C -0.991 175.303 176.300 -0.010 0.000 1.076 239 R CA -0.117 55.978 56.100 -0.009 0.000 1.093 239 R CB 0.736 31.033 30.300 -0.006 0.000 1.400 239 R HN 0.356 nan 8.270 nan 0.000 0.583 240 C N -0.193 119.099 119.300 -0.013 0.000 2.396 240 C HA 0.659 5.119 4.460 0.000 0.000 0.321 240 C C 1.256 176.239 174.990 -0.011 0.000 1.233 240 C CA -0.363 58.646 59.018 -0.014 0.000 1.440 240 C CB 1.012 28.741 27.740 -0.019 0.000 2.110 240 C HN 0.606 nan 8.230 nan 0.000 0.473 241 A N 4.696 127.510 122.820 -0.009 0.000 2.195 241 A HA 0.346 4.667 4.320 0.000 0.000 0.210 241 A C 0.467 178.049 177.584 -0.003 0.000 1.165 241 A CA 0.334 52.368 52.037 -0.005 0.000 0.806 241 A CB -0.150 18.847 19.000 -0.004 0.000 0.847 241 A HN 0.695 nan 8.150 nan 0.000 0.482 242 L N 1.301 122.520 121.223 -0.007 0.000 2.417 242 L HA 0.311 4.651 4.340 0.000 0.000 0.268 242 L C -2.019 174.850 176.870 -0.001 0.000 1.158 242 L CA -1.922 52.914 54.840 -0.006 0.000 0.819 242 L CB 0.007 42.056 42.059 -0.017 0.000 1.112 242 L HN 0.074 nan 8.230 nan 0.000 0.458 243 P HA 0.102 nan 4.420 nan 0.000 0.266 243 P C -0.904 176.402 177.300 0.011 0.000 1.195 243 P CA -0.300 62.814 63.100 0.025 0.000 0.768 243 P CB 0.677 32.414 31.700 0.061 0.000 0.838 244 L N 3.757 124.983 121.223 0.005 0.000 2.341 244 L HA 0.540 4.880 4.340 0.000 0.000 0.278 244 L C -0.626 176.245 176.870 0.000 0.000 1.005 244 L CA -0.654 54.178 54.840 -0.013 0.000 0.818 244 L CB 1.435 43.469 42.059 -0.041 0.000 1.259 244 L HN 0.297 nan 8.230 nan 0.000 0.418 245 L N 4.958 126.184 121.223 0.005 0.000 2.362 245 L HA 0.614 4.955 4.340 0.000 0.000 0.275 245 L C -1.395 175.473 176.870 -0.003 0.000 0.998 245 L CA -0.430 54.424 54.840 0.024 0.000 0.820 245 L CB 1.405 43.511 42.059 0.077 0.000 1.270 245 L HN 0.521 nan 8.230 nan 0.000 0.415 246 L N 4.382 125.597 121.223 -0.014 0.000 2.322 246 L HA 0.444 4.784 4.340 0.000 0.000 0.279 246 L C -0.348 176.530 176.870 0.013 0.000 1.036 246 L CA -0.292 54.531 54.840 -0.027 0.000 0.807 246 L CB 1.677 43.690 42.059 -0.077 0.000 1.226 246 L HN 0.690 nan 8.230 nan 0.000 0.433 247 D N 0.215 120.627 120.400 0.020 0.000 3.054 247 D HA -0.006 4.634 4.640 0.000 0.000 0.209 247 D C 1.423 177.739 176.300 0.025 0.000 1.527 247 D CA 0.261 54.291 54.000 0.051 0.000 1.427 247 D CB 0.302 41.155 40.800 0.088 0.000 1.059 247 D HN 0.495 nan 8.370 nan 0.000 0.243 248 E N 0.248 120.430 120.200 -0.030 0.000 2.130 248 E HA -0.094 4.256 4.350 0.000 0.000 0.196 248 E C 2.010 178.588 176.600 -0.036 0.000 0.998 248 E CA 0.906 57.223 56.400 -0.139 0.000 0.806 248 E CB -0.153 29.421 29.700 -0.211 0.000 0.738 248 E HN 0.339 nan 8.360 nan 0.000 0.459 249 L N 0.427 121.669 121.223 0.031 0.000 2.465 249 L HA 0.006 4.346 4.340 0.000 0.000 0.224 249 L C 0.232 177.229 176.870 0.212 0.000 1.145 249 L CA 0.022 54.949 54.840 0.145 0.000 0.834 249 L CB 0.008 42.161 42.059 0.157 0.000 0.944 249 L HN 0.098 nan 8.230 nan 0.000 0.451 250 I N 0.273 120.918 120.570 0.126 0.000 2.330 250 I HA 0.155 4.325 4.170 0.000 0.000 0.286 250 I C 0.455 176.623 176.117 0.086 0.000 1.025 250 I CA 0.314 61.692 61.300 0.131 0.000 1.197 250 I CB 1.276 39.339 38.000 0.105 0.000 1.358 250 I HN 0.244 nan 8.210 nan 0.000 0.467 251 Q N 2.554 122.405 119.800 0.084 0.000 2.534 251 Q HA 0.092 4.433 4.340 0.000 0.000 0.252 251 Q C 0.710 176.762 176.000 0.086 0.000 0.850 251 Q CA 0.302 56.148 55.803 0.072 0.000 0.974 251 Q CB 0.977 29.746 28.738 0.052 0.000 1.205 251 Q HN 0.775 nan 8.270 nan 0.000 0.593 252 T N -1.738 112.865 114.554 0.082 0.000 2.936 252 T HA 0.266 4.616 4.350 0.000 0.000 0.282 252 T C 0.592 175.335 174.700 0.073 0.000 1.003 252 T CA -0.563 61.593 62.100 0.093 0.000 1.005 252 T CB 1.581 70.497 68.868 0.080 0.000 1.097 252 T HN -0.123 nan 8.240 nan 0.000 0.532 253 E N 0.546 120.788 120.200 0.070 0.000 2.110 253 E HA -0.066 4.284 4.350 0.000 0.000 0.193 253 E C 2.375 179.000 176.600 0.042 0.000 0.988 253 E CA 1.978 58.404 56.400 0.043 0.000 0.804 253 E CB -0.789 28.930 29.700 0.032 0.000 0.745 253 E HN 0.924 nan 8.360 nan 0.000 0.458 254 T N -0.817 113.760 114.554 0.037 0.000 2.867 254 T HA -0.155 4.195 4.350 0.000 0.000 0.268 254 T C 1.301 175.997 174.700 -0.007 0.000 1.057 254 T CA 1.243 63.348 62.100 0.010 0.000 1.136 254 T CB -0.242 68.621 68.868 -0.009 0.000 0.874 254 T HN -0.073 nan 8.240 nan 0.000 0.466 255 D N 1.202 121.608 120.400 0.010 0.000 2.123 255 D HA -0.036 4.604 4.640 0.000 0.000 0.196 255 D C 1.969 178.374 176.300 0.175 0.000 0.992 255 D CA 0.676 54.702 54.000 0.044 0.000 0.833 255 D CB -0.449 40.421 40.800 0.117 0.000 0.954 255 D HN 0.242 nan 8.370 nan 0.000 0.455 256 L N 0.854 122.155 121.223 0.130 0.000 2.093 256 L HA -0.110 4.230 4.340 0.000 0.000 0.208 256 L C 2.063 179.007 176.870 0.122 0.000 1.085 256 L CA 0.989 55.907 54.840 0.130 0.000 0.755 256 L CB -0.458 41.645 42.059 0.073 0.000 0.904 256 L HN -0.001 nan 8.230 nan 0.000 0.435 257 I N -0.443 120.178 120.570 0.084 0.000 2.226 257 I HA -0.228 3.942 4.170 0.000 0.000 0.245 257 I C 2.633 178.808 176.117 0.097 0.000 1.100 257 I CA 1.406 62.747 61.300 0.068 0.000 1.374 257 I CB -1.865 36.156 38.000 0.034 0.000 1.057 257 I HN 0.250 nan 8.210 nan 0.000 0.413 258 A N 0.857 123.736 122.820 0.098 0.000 1.933 258 A HA -0.096 4.224 4.320 0.000 0.000 0.218 258 A C 2.570 180.421 177.584 0.446 0.000 1.175 258 A CA 1.896 54.018 52.037 0.142 0.000 0.628 258 A CB -0.707 18.176 19.000 -0.195 0.000 0.814 258 A HN 0.411 nan 8.150 nan 0.000 0.444 259 A N -0.037 123.089 122.820 0.509 0.000 1.898 259 A HA -0.053 4.267 4.320 0.000 0.000 0.216 259 A C 2.108 179.791 177.584 0.165 0.000 1.181 259 A CA 1.461 53.696 52.037 0.331 0.000 0.620 259 A CB -0.569 18.544 19.000 0.187 0.000 0.819 259 A HN 0.498 nan 8.150 nan 0.000 0.442 260 I N -0.977 119.675 120.570 0.136 0.000 2.179 260 I HA -0.254 3.917 4.170 0.000 0.000 0.242 260 I C 2.656 178.825 176.117 0.086 0.000 1.088 260 I CA 1.770 63.121 61.300 0.085 0.000 1.357 260 I CB -0.288 37.752 38.000 0.065 0.000 1.051 260 I HN 0.318 nan 8.210 nan 0.000 0.409 261 R N 1.384 121.946 120.500 0.104 0.000 2.103 261 R HA -0.207 4.134 4.340 0.000 0.000 0.242 261 R C 1.436 177.797 176.300 0.101 0.000 1.142 261 R CA 1.908 58.062 56.100 0.091 0.000 0.960 261 R CB -0.442 29.910 30.300 0.086 0.000 0.858 261 R HN 0.260 nan 8.270 nan 0.000 0.439 262 D N 0.190 120.679 120.400 0.148 0.000 2.340 262 D HA -0.006 4.634 4.640 0.000 0.000 0.220 262 D C -0.321 176.019 176.300 0.067 0.000 1.039 262 D CA 0.522 54.603 54.000 0.136 0.000 0.866 262 D CB -0.241 40.704 40.800 0.240 0.000 0.913 262 D HN 0.291 nan 8.370 nan 0.000 0.523 263 D N 0.326 120.760 120.400 0.056 0.000 2.740 263 D HA -0.221 4.419 4.640 0.000 0.000 0.231 263 D C 0.785 177.079 176.300 -0.009 0.000 1.194 263 D CA 0.080 54.094 54.000 0.024 0.000 0.673 263 D CB -0.909 39.903 40.800 0.021 0.000 0.995 263 D HN 0.168 nan 8.370 nan 0.000 0.411 264 L N 0.145 121.348 121.223 -0.034 0.000 2.354 264 L HA 0.252 4.592 4.340 0.000 0.000 0.212 264 L C 0.836 177.634 176.870 -0.121 0.000 1.091 264 L CA 1.359 56.125 54.840 -0.124 0.000 0.828 264 L CB 0.382 42.275 42.059 -0.276 0.000 0.973 264 L HN 0.683 nan 8.230 nan 0.000 0.461 265 C N -3.936 115.321 119.300 -0.073 0.000 3.318 265 C HA 0.535 4.995 4.460 0.000 0.000 0.322 265 C C 0.222 175.203 174.990 -0.016 0.000 1.398 265 C CA -0.676 58.309 59.018 -0.055 0.000 1.339 265 C CB 1.028 28.724 27.740 -0.074 0.000 1.668 265 C HN 0.264 nan 8.230 nan 0.000 0.462 266 D N 0.131 120.531 120.400 0.000 0.000 2.469 266 D HA 0.378 5.018 4.640 0.000 0.000 0.213 266 D C 0.635 176.952 176.300 0.029 0.000 1.135 266 D CA 0.762 54.773 54.000 0.018 0.000 0.834 266 D CB 1.447 42.266 40.800 0.031 0.000 1.009 266 D HN 1.069 nan 8.370 nan 0.000 0.507 267 G N 0.185 109.003 108.800 0.029 0.000 2.608 267 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 267 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 267 G C -1.992 172.926 174.900 0.030 0.000 1.425 267 G CA -0.512 44.611 45.100 0.038 0.000 0.787 267 G HN -0.006 nan 8.290 nan 0.000 0.484 268 V N -0.492 119.440 119.914 0.029 0.000 2.808 268 V HA 0.818 4.938 4.120 0.000 0.000 0.308 268 V C 0.193 176.309 176.094 0.037 0.000 1.099 268 V CA 0.091 62.408 62.300 0.029 0.000 0.920 268 V CB 1.955 33.789 31.823 0.019 0.000 1.014 268 V HN 1.521 nan 8.190 nan 0.000 0.425 269 G N 6.464 115.294 108.800 0.049 0.000 2.393 269 G HA2 0.532 4.493 3.960 0.000 0.000 0.311 269 G HA3 0.532 4.493 3.960 0.000 0.000 0.311 269 G C -0.652 174.273 174.900 0.042 0.000 1.067 269 G CA -0.402 44.731 45.100 0.054 0.000 1.000 269 G HN 0.733 nan 8.290 nan 0.000 0.422 270 L N 2.783 124.017 121.223 0.018 0.000 2.260 270 L HA 0.366 4.706 4.340 0.000 0.000 0.289 270 L C 0.383 177.259 176.870 0.010 0.000 1.057 270 L CA -0.330 54.515 54.840 0.008 0.000 0.811 270 L CB 1.146 43.191 42.059 -0.023 0.000 1.184 270 L HN 0.329 nan 8.230 nan 0.000 0.429 271 K N 2.517 122.937 120.400 0.033 0.000 2.307 271 K HA 0.261 4.582 4.320 0.000 0.000 0.263 271 K C 0.822 177.443 176.600 0.034 0.000 0.973 271 K CA -0.577 55.732 56.287 0.036 0.000 0.846 271 K CB 2.463 35.008 32.500 0.075 0.000 1.100 271 K HN 0.303 nan 8.250 nan 0.000 0.438 272 V N 1.571 121.493 119.914 0.014 0.000 2.250 272 V HA -0.347 3.773 4.120 0.000 0.000 0.250 272 V C 2.135 178.258 176.094 0.048 0.000 1.060 272 V CA 2.659 64.964 62.300 0.008 0.000 1.030 272 V CB -0.526 31.295 31.823 -0.004 0.000 0.643 272 V HN 0.939 nan 8.190 nan 0.000 0.445 273 S N -0.657 115.084 115.700 0.069 0.000 2.489 273 S HA -0.146 4.325 4.470 0.000 0.000 0.228 273 S C 1.878 176.549 174.600 0.117 0.000 0.995 273 S CA 1.271 59.530 58.200 0.099 0.000 0.934 273 S CB -0.254 63.004 63.200 0.098 0.000 0.771 273 S HN 0.664 nan 8.310 nan 0.000 0.522 274 K N 0.948 121.418 120.400 0.117 0.000 2.031 274 K HA -0.037 4.284 4.320 0.000 0.000 0.205 274 K C 2.051 178.715 176.600 0.107 0.000 1.049 274 K CA 1.208 57.567 56.287 0.121 0.000 0.939 274 K CB -0.100 32.483 32.500 0.138 0.000 0.717 274 K HN 0.251 nan 8.250 nan 0.000 0.438 275 Q N -0.711 119.145 119.800 0.092 0.000 2.245 275 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 275 Q C 1.146 177.240 176.000 0.158 0.000 0.955 275 Q CA 1.290 57.147 55.803 0.090 0.000 0.870 275 Q CB 0.490 29.245 28.738 0.030 0.000 0.945 275 Q HN 0.606 nan 8.270 nan 0.000 0.461 276 G N -0.836 108.068 108.800 0.174 0.000 2.145 276 G HA2 0.150 4.110 3.960 0.000 0.000 0.145 276 G HA3 0.150 4.110 3.960 0.000 0.000 0.145 276 G C 0.401 175.470 174.900 0.281 0.000 1.017 276 G CA 0.030 45.309 45.100 0.298 0.000 0.682 276 G HN 0.799 nan 8.290 nan 0.000 0.504 277 G N -1.050 107.824 108.800 0.122 0.000 2.362 277 G HA2 0.194 4.155 3.960 0.000 0.000 0.517 277 G HA3 0.194 4.155 3.960 0.000 0.000 0.517 277 G C 0.631 175.477 174.900 -0.091 0.000 1.256 277 G CA -0.140 45.003 45.100 0.071 0.000 1.027 277 G HN 0.728 nan 8.290 nan 0.000 0.491 278 I N 0.992 121.448 120.570 -0.189 0.000 2.252 278 I HA -0.091 4.080 4.170 0.000 0.000 0.245 278 I C 3.070 178.853 176.117 -0.555 0.000 1.102 278 I CA 2.621 63.590 61.300 -0.551 0.000 1.385 278 I CB -2.031 35.256 38.000 -1.188 0.000 1.064 278 I HN 0.675 nan 8.210 nan 0.000 0.414 279 T N 2.862 117.251 114.554 -0.275 0.000 2.607 279 T HA -0.097 4.254 4.350 0.000 0.000 0.267 279 T C -0.281 174.162 174.700 -0.428 0.000 1.049 279 T CA 1.990 63.970 62.100 -0.201 0.000 1.162 279 T CB -1.535 67.278 68.868 -0.092 0.000 0.863 279 T HN 0.312 nan 8.240 nan 0.000 0.424 280 P HA 0.031 nan 4.420 nan 0.000 0.222 280 P C 1.628 178.781 177.300 -0.245 0.000 1.153 280 P CA 0.897 63.732 63.100 -0.442 0.000 0.798 280 P CB -0.175 31.302 31.700 -0.371 0.000 0.796 281 M N -0.535 118.929 119.600 -0.227 0.000 2.108 281 M HA -0.110 4.370 4.480 0.000 0.000 0.261 281 M C 2.373 178.553 176.300 -0.200 0.000 1.066 281 M CA 1.535 56.722 55.300 -0.188 0.000 1.107 281 M CB -1.504 30.976 32.600 -0.200 0.000 1.356 281 M HN -0.015 nan 8.290 nan 0.000 0.406 282 L N -0.977 120.091 121.223 -0.258 0.000 2.056 282 L HA -0.211 4.130 4.340 0.000 0.000 0.207 282 L C 2.664 179.443 176.870 -0.151 0.000 1.078 282 L CA 1.145 55.854 54.840 -0.218 0.000 0.749 282 L CB -0.599 41.306 42.059 -0.257 0.000 0.901 282 L HN 0.291 nan 8.230 nan 0.000 0.433 283 R N -0.132 120.271 120.500 -0.161 0.000 2.073 283 R HA -0.189 4.152 4.340 0.000 0.000 0.234 283 R C 2.307 178.555 176.300 -0.087 0.000 1.134 283 R CA 1.536 57.565 56.100 -0.119 0.000 0.952 283 R CB -0.347 29.863 30.300 -0.150 0.000 0.850 283 R HN 0.474 nan 8.270 nan 0.000 0.433 284 Q N -0.150 119.594 119.800 -0.093 0.000 2.172 284 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 284 Q C 2.145 178.110 176.000 -0.058 0.000 0.964 284 Q CA 0.911 56.680 55.803 -0.057 0.000 0.855 284 Q CB -0.047 28.665 28.738 -0.045 0.000 0.918 284 Q HN 0.252 nan 8.270 nan 0.000 0.444 285 R N 0.641 121.092 120.500 -0.082 0.000 2.081 285 R HA -0.125 4.215 4.340 0.000 0.000 0.235 285 R C 2.129 178.389 176.300 -0.066 0.000 1.131 285 R CA 1.235 57.285 56.100 -0.082 0.000 0.960 285 R CB -0.200 30.036 30.300 -0.106 0.000 0.856 285 R HN 0.223 nan 8.270 nan 0.000 0.436 286 A N 0.947 123.730 122.820 -0.062 0.000 1.902 286 A HA -0.135 4.186 4.320 0.000 0.000 0.217 286 A C 2.122 179.689 177.584 -0.029 0.000 1.181 286 A CA 1.466 53.477 52.037 -0.043 0.000 0.623 286 A CB -0.469 18.507 19.000 -0.039 0.000 0.818 286 A HN 0.357 nan 8.150 nan 0.000 0.443 287 I N -0.238 120.316 120.570 -0.026 0.000 2.202 287 I HA -0.248 3.922 4.170 0.000 0.000 0.242 287 I C 2.983 179.094 176.117 -0.010 0.000 1.091 287 I CA 1.104 62.398 61.300 -0.011 0.000 1.368 287 I CB -0.379 37.619 38.000 -0.002 0.000 1.058 287 I HN 0.331 nan 8.210 nan 0.000 0.410 288 A N 0.741 123.549 122.820 -0.020 0.000 1.883 288 A HA -0.187 4.133 4.320 0.000 0.000 0.217 288 A C 2.533 180.098 177.584 -0.032 0.000 1.186 288 A CA 2.033 54.056 52.037 -0.022 0.000 0.624 288 A CB -0.976 18.003 19.000 -0.034 0.000 0.822 288 A HN 0.435 nan 8.150 nan 0.000 0.444 289 A N -0.217 122.577 122.820 -0.043 0.000 1.902 289 A HA 0.174 4.495 4.320 0.000 0.000 0.217 289 A C 2.510 180.085 177.584 -0.015 0.000 1.181 289 A CA 2.071 54.080 52.037 -0.046 0.000 0.623 289 A CB -1.044 17.925 19.000 -0.051 0.000 0.818 289 A HN 1.106 nan 8.150 nan 0.000 0.443 290 A N -0.248 122.567 122.820 -0.008 0.000 1.940 290 A HA 0.157 4.477 4.320 0.000 0.000 0.219 290 A C 2.309 179.898 177.584 0.009 0.000 1.176 290 A CA 1.971 54.010 52.037 0.004 0.000 0.631 290 A CB -0.785 18.216 19.000 0.003 0.000 0.814 290 A HN 1.121 nan 8.150 nan 0.000 0.446 291 A N -1.788 121.036 122.820 0.006 0.000 2.238 291 A HA 0.408 4.729 4.320 0.000 0.000 0.208 291 A C 1.787 179.377 177.584 0.010 0.000 1.177 291 A CA 1.163 53.206 52.037 0.011 0.000 0.804 291 A CB -0.999 18.010 19.000 0.014 0.000 0.823 291 A HN 1.906 nan 8.150 nan 0.000 0.482 292 G N -0.892 107.911 108.800 0.004 0.000 2.179 292 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 292 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 292 G C 0.137 175.029 174.900 -0.013 0.000 1.010 292 G CA 0.549 45.651 45.100 0.003 0.000 0.736 292 G HN 0.453 nan 8.290 nan 0.000 0.513 293 M N 0.706 120.294 119.600 -0.021 0.000 2.200 293 M HA 0.419 4.899 4.480 0.000 0.000 0.355 293 M C 1.277 177.546 176.300 -0.053 0.000 1.283 293 M CA -0.476 54.812 55.300 -0.020 0.000 1.124 293 M CB 1.266 33.861 32.600 -0.009 0.000 1.625 293 M HN 0.374 nan 8.290 nan 0.000 0.463 294 V N 2.163 122.050 119.914 -0.045 0.000 3.051 294 V HA 0.397 4.517 4.120 0.000 0.000 0.306 294 V C -0.230 175.821 176.094 -0.072 0.000 1.083 294 V CA -0.419 61.828 62.300 -0.088 0.000 1.104 294 V CB 0.707 32.482 31.823 -0.080 0.000 1.027 294 V HN 0.915 nan 8.190 nan 0.000 0.483 295 M N 3.296 122.825 119.600 -0.118 0.000 2.263 295 M HA 0.379 4.859 4.480 0.000 0.000 0.295 295 M C -0.447 175.790 176.300 -0.106 0.000 1.028 295 M CA -0.102 55.146 55.300 -0.087 0.000 0.921 295 M CB 2.180 34.720 32.600 -0.099 0.000 1.601 295 M HN 0.808 nan 8.290 nan 0.000 0.440 296 S N 2.406 118.082 115.700 -0.039 0.000 2.438 296 S HA 0.561 5.031 4.470 0.000 0.000 0.293 296 S C -0.646 173.939 174.600 -0.026 0.000 1.141 296 S CA -0.599 57.584 58.200 -0.028 0.000 1.080 296 S CB 0.578 63.829 63.200 0.084 0.000 0.978 296 S HN 0.490 nan 8.310 nan 0.000 0.479 297 V N 6.971 126.856 119.914 -0.049 0.000 2.333 297 V HA 0.424 4.545 4.120 0.000 0.000 0.274 297 V C 0.211 176.292 176.094 -0.023 0.000 1.028 297 V CA -0.221 62.050 62.300 -0.048 0.000 0.851 297 V CB 0.700 32.475 31.823 -0.080 0.000 1.000 297 V HN 0.900 nan 8.190 nan 0.000 0.456 298 Q N 2.624 122.417 119.800 -0.012 0.000 3.093 298 Q HA 0.624 4.964 4.340 0.000 0.000 0.330 298 Q C -1.356 174.640 176.000 -0.006 0.000 0.947 298 Q CA -0.950 54.852 55.803 -0.002 0.000 0.801 298 Q CB 2.124 30.854 28.738 -0.012 0.000 1.470 298 Q HN 0.629 nan 8.270 nan 0.000 0.498 299 D N -1.133 119.255 120.400 -0.020 0.000 2.610 299 D HA 0.211 4.851 4.640 0.000 0.000 0.271 299 D C 0.358 176.607 176.300 -0.086 0.000 1.174 299 D CA 0.029 54.017 54.000 -0.020 0.000 0.949 299 D CB 1.820 42.621 40.800 0.001 0.000 1.430 299 D HN 0.586 nan 8.370 nan 0.000 0.467 300 T N -1.308 113.205 114.554 -0.069 0.000 2.652 300 T HA 0.063 4.414 4.350 0.000 0.000 0.267 300 T C 1.111 175.672 174.700 -0.232 0.000 1.039 300 T CA 1.356 63.355 62.100 -0.169 0.000 1.153 300 T CB -0.131 68.740 68.868 0.004 0.000 0.863 300 T HN 0.399 nan 8.240 nan 0.000 0.428 301 V N -1.328 118.489 119.914 -0.161 0.000 3.175 301 V HA 0.579 4.699 4.120 0.000 0.000 0.264 301 V C -0.843 175.152 176.094 -0.164 0.000 1.816 301 V CA 0.006 62.152 62.300 -0.257 0.000 0.989 301 V CB 1.374 32.871 31.823 -0.543 0.000 1.332 301 V HN 1.161 nan 8.190 nan 0.000 0.466 302 G N 1.895 110.606 108.800 -0.149 0.000 2.315 302 G HA2 0.633 4.594 3.960 0.000 0.000 0.294 302 G HA3 0.633 4.594 3.960 0.000 0.000 0.294 302 G C -0.490 174.403 174.900 -0.011 0.000 1.300 302 G CA 0.413 45.485 45.100 -0.047 0.000 0.843 302 G HN 1.984 nan 8.290 nan 0.000 0.527 303 S N -0.984 114.731 115.700 0.025 0.000 2.552 303 S HA 0.350 4.820 4.470 0.000 0.000 0.271 303 S C 1.390 176.026 174.600 0.061 0.000 1.168 303 S CA 0.468 58.684 58.200 0.027 0.000 1.026 303 S CB 0.666 63.877 63.200 0.019 0.000 1.120 303 S HN 0.582 nan 8.310 nan 0.000 0.514 304 Q N 0.099 119.932 119.800 0.055 0.000 2.226 304 Q HA 0.098 4.439 4.340 0.000 0.000 0.204 304 Q C 1.859 177.933 176.000 0.124 0.000 0.975 304 Q CA 1.510 57.383 55.803 0.118 0.000 0.866 304 Q CB -0.782 27.991 28.738 0.059 0.000 0.915 304 Q HN 0.679 nan 8.270 nan 0.000 0.440 305 I N -0.674 119.935 120.570 0.064 0.000 2.233 305 I HA -0.258 3.913 4.170 0.000 0.000 0.243 305 I C 2.376 178.550 176.117 0.095 0.000 1.093 305 I CA 1.134 62.473 61.300 0.065 0.000 1.380 305 I CB -0.509 37.522 38.000 0.052 0.000 1.067 305 I HN 0.192 nan 8.210 nan 0.000 0.413 306 S N 1.145 116.904 115.700 0.098 0.000 2.359 306 S HA -0.277 4.193 4.470 0.000 0.000 0.223 306 S C 2.156 176.827 174.600 0.120 0.000 1.039 306 S CA 1.640 59.897 58.200 0.094 0.000 1.042 306 S CB -0.567 62.678 63.200 0.076 0.000 0.915 306 S HN 0.421 nan 8.310 nan 0.000 0.439 307 F N 2.613 122.559 119.950 -0.008 0.000 2.161 307 F HA -0.001 4.526 4.527 0.000 0.000 0.300 307 F C 2.355 178.152 175.800 -0.006 0.000 1.089 307 F CA 1.018 59.008 58.000 -0.017 0.000 1.282 307 F CB -1.172 37.813 39.000 -0.025 0.000 1.010 307 F HN 0.295 nan 8.300 nan 0.000 0.485 308 A N 0.425 123.192 122.820 -0.088 0.000 1.892 308 A HA -0.140 4.180 4.320 0.000 0.000 0.218 308 A C 2.495 180.039 177.584 -0.067 0.000 1.188 308 A CA 2.340 54.310 52.037 -0.111 0.000 0.631 308 A CB -1.633 17.399 19.000 0.052 0.000 0.822 308 A HN 0.509 nan 8.150 nan 0.000 0.447 309 A N -0.136 122.665 122.820 -0.031 0.000 1.877 309 A HA -0.081 4.239 4.320 0.000 0.000 0.216 309 A C 2.133 179.658 177.584 -0.097 0.000 1.186 309 A CA 1.512 53.527 52.037 -0.038 0.000 0.620 309 A CB -0.692 18.299 19.000 -0.015 0.000 0.822 309 A HN 0.510 nan 8.150 nan 0.000 0.443 310 I N -0.855 119.646 120.570 -0.115 0.000 2.118 310 I HA -0.288 3.882 4.170 0.000 0.000 0.241 310 I C 2.487 178.468 176.117 -0.226 0.000 1.070 310 I CA 1.665 62.886 61.300 -0.132 0.000 1.327 310 I CB -0.371 37.599 38.000 -0.050 0.000 1.034 310 I HN 0.412 nan 8.210 nan 0.000 0.405 311 L N 0.087 121.052 121.223 -0.430 0.000 2.027 311 L HA -0.204 4.137 4.340 0.000 0.000 0.206 311 L C 2.653 179.305 176.870 -0.363 0.000 1.074 311 L CA 1.964 56.493 54.840 -0.518 0.000 0.745 311 L CB -0.981 40.518 42.059 -0.935 0.000 0.898 311 L HN 0.229 nan 8.230 nan 0.000 0.433 312 H N -0.483 118.432 119.070 -0.259 0.000 2.352 312 H HA -0.125 4.431 4.556 0.000 0.000 0.299 312 H C 2.346 177.565 175.328 -0.182 0.000 1.097 312 H CA 2.140 58.075 56.048 -0.188 0.000 1.311 312 H CB -0.145 29.521 29.762 -0.159 0.000 1.377 312 H HN 0.349 nan 8.280 nan 0.000 0.504 313 L N 0.016 121.188 121.223 -0.085 0.000 2.056 313 L HA -0.134 4.207 4.340 0.000 0.000 0.207 313 L C 2.921 179.713 176.870 -0.131 0.000 1.078 313 L CA 0.920 55.679 54.840 -0.136 0.000 0.749 313 L CB -0.449 41.512 42.059 -0.163 0.000 0.901 313 L HN 0.200 nan 8.230 nan 0.000 0.433 314 A N -0.588 122.149 122.820 -0.138 0.000 1.933 314 A HA -0.284 4.037 4.320 0.000 0.000 0.218 314 A C 2.185 179.692 177.584 -0.128 0.000 1.175 314 A CA 1.799 53.756 52.037 -0.134 0.000 0.628 314 A CB -0.493 18.427 19.000 -0.135 0.000 0.814 314 A HN 0.397 nan 8.150 nan 0.000 0.444 315 Q N 0.653 120.372 119.800 -0.135 0.000 2.224 315 Q HA -0.098 4.243 4.340 0.000 0.000 0.203 315 Q C 1.849 177.799 176.000 -0.083 0.000 0.970 315 Q CA 1.903 57.636 55.803 -0.116 0.000 0.865 315 Q CB -0.302 28.352 28.738 -0.140 0.000 0.922 315 Q HN 0.718 nan 8.270 nan 0.000 0.445 316 S N -2.153 113.499 115.700 -0.080 0.000 2.577 316 S HA 0.188 4.658 4.470 0.000 0.000 0.219 316 S C 0.270 174.824 174.600 -0.077 0.000 0.962 316 S CA -0.360 57.799 58.200 -0.068 0.000 0.921 316 S CB 0.275 63.435 63.200 -0.066 0.000 0.789 316 S HN 0.074 nan 8.310 nan 0.000 0.497 317 T N 5.149 119.647 114.554 -0.093 0.000 2.817 317 T HA 0.379 4.729 4.350 0.000 0.000 0.293 317 T C -2.767 171.878 174.700 -0.092 0.000 0.964 317 T CA -1.184 60.855 62.100 -0.103 0.000 1.085 317 T CB 0.861 69.655 68.868 -0.125 0.000 0.921 317 T HN 0.087 nan 8.240 nan 0.000 0.502 318 P HA 0.133 nan 4.420 nan 0.000 0.261 318 P C 0.635 177.885 177.300 -0.084 0.000 1.183 318 P CA -0.202 62.876 63.100 -0.037 0.000 0.761 318 P CB 0.536 32.225 31.700 -0.018 0.000 0.785 319 R N 3.678 124.169 120.500 -0.015 0.000 2.120 319 R HA -0.193 4.147 4.340 0.000 0.000 0.234 319 R C 1.923 178.188 176.300 -0.058 0.000 1.123 319 R CA 1.918 57.987 56.100 -0.051 0.000 0.975 319 R CB -1.237 29.046 30.300 -0.028 0.000 0.866 319 R HN 0.697 nan 8.270 nan 0.000 0.446 320 H N -2.102 116.914 119.070 -0.089 0.000 2.495 320 H HA 0.068 4.624 4.556 0.000 0.000 0.287 320 H C 1.415 176.681 175.328 -0.104 0.000 1.033 320 H CA 1.327 57.322 56.048 -0.088 0.000 1.307 320 H CB -0.082 29.644 29.762 -0.061 0.000 1.401 320 H HN 0.214 nan 8.280 nan 0.000 0.555 321 L N -0.023 120.834 121.223 -0.611 0.000 2.463 321 L HA 0.180 4.520 4.340 0.000 0.000 0.219 321 L C 0.369 177.053 176.870 -0.309 0.000 1.088 321 L CA -0.434 54.133 54.840 -0.454 0.000 0.849 321 L CB 0.235 42.005 42.059 -0.482 0.000 1.012 321 L HN 0.214 nan 8.230 nan 0.000 0.468 322 L N 1.238 122.291 121.223 -0.283 0.000 2.416 322 L HA 0.153 4.493 4.340 0.000 0.000 0.272 322 L C 0.190 176.838 176.870 -0.371 0.000 1.161 322 L CA 0.531 55.212 54.840 -0.264 0.000 0.845 322 L CB 0.223 42.158 42.059 -0.206 0.000 1.119 322 L HN 0.038 nan 8.230 nan 0.000 0.464 323 R N 4.370 124.615 120.500 -0.426 0.000 2.748 323 R HA 0.373 4.713 4.340 0.000 0.000 0.283 323 R C -0.935 175.102 176.300 -0.438 0.000 1.507 323 R CA -0.292 55.360 56.100 -0.747 0.000 1.666 323 R CB -0.331 29.233 30.300 -1.228 0.000 1.237 323 R HN 0.899 nan 8.270 nan 0.000 0.633 324 C N -0.601 118.529 119.300 -0.285 0.000 0.168 324 C HA -0.112 4.349 4.460 0.000 0.000 0.017 324 C C 0.642 175.584 174.990 -0.079 0.000 0.171 324 C CA -0.675 58.260 59.018 -0.138 0.000 0.499 324 C CB -0.859 26.850 27.740 -0.052 0.000 3.212 324 C HN 0.785 nan 8.230 nan 0.000 1.118 325 A N 1.195 123.990 122.820 -0.042 0.000 2.337 325 A HA 0.789 5.109 4.320 0.000 0.000 0.329 325 A C -0.683 176.941 177.584 0.067 0.000 1.146 325 A CA -0.453 51.587 52.037 0.004 0.000 0.800 325 A CB 0.856 19.855 19.000 -0.000 0.000 1.220 325 A HN 1.731 nan 8.150 nan 0.000 0.472 326 L N 1.573 122.848 121.223 0.086 0.000 2.360 326 L HA 0.321 4.661 4.340 0.000 0.000 0.276 326 L C -0.345 176.631 176.870 0.178 0.000 1.121 326 L CA 0.092 54.993 54.840 0.102 0.000 0.845 326 L CB 0.703 42.788 42.059 0.044 0.000 1.143 326 L HN 0.644 nan 8.230 nan 0.000 0.452 327 D N 2.604 123.058 120.400 0.089 0.000 2.411 327 D HA 0.101 4.742 4.640 0.000 0.000 0.225 327 D C 1.104 177.280 176.300 -0.207 0.000 1.156 327 D CA 0.182 54.069 54.000 -0.188 0.000 0.874 327 D CB 1.119 41.767 40.800 -0.254 0.000 1.034 327 D HN 0.739 nan 8.370 nan 0.000 0.502 328 T N 1.271 115.712 114.554 -0.189 0.000 3.035 328 T HA -0.074 4.276 4.350 0.000 0.000 0.268 328 T C 1.683 176.295 174.700 -0.148 0.000 1.109 328 T CA 0.528 62.560 62.100 -0.112 0.000 1.119 328 T CB 0.012 68.865 68.868 -0.025 0.000 0.900 328 T HN 0.307 nan 8.240 nan 0.000 0.503 329 R N 1.180 121.516 120.500 -0.272 0.000 2.148 329 R HA 0.221 4.561 4.340 0.000 0.000 0.227 329 R C 2.755 178.995 176.300 -0.101 0.000 1.103 329 R CA 1.025 57.010 56.100 -0.191 0.000 0.983 329 R CB -0.487 29.648 30.300 -0.275 0.000 0.874 329 R HN 0.510 nan 8.270 nan 0.000 0.451 330 A N 0.465 123.237 122.820 -0.080 0.000 2.119 330 A HA -0.055 4.265 4.320 0.000 0.000 0.217 330 A C 1.880 179.476 177.584 0.020 0.000 1.153 330 A CA 0.999 53.037 52.037 0.001 0.000 0.692 330 A CB -0.186 18.859 19.000 0.075 0.000 0.799 330 A HN 0.198 nan 8.150 nan 0.000 0.458 331 M N -1.937 117.660 119.600 -0.004 0.000 2.514 331 M HA 0.112 4.592 4.480 0.000 0.000 0.258 331 M C 0.839 177.195 176.300 0.093 0.000 1.159 331 M CA 0.516 55.828 55.300 0.019 0.000 1.116 331 M CB 0.494 33.047 32.600 -0.078 0.000 1.333 331 M HN 0.243 nan 8.290 nan 0.000 0.487 332 T N -0.853 113.735 114.554 0.057 0.000 2.930 332 T HA 0.311 4.662 4.350 0.000 0.000 0.290 332 T C 0.493 175.221 174.700 0.048 0.000 1.052 332 T CA -0.376 61.780 62.100 0.094 0.000 1.017 332 T CB 2.017 70.939 68.868 0.090 0.000 1.137 332 T HN -0.068 nan 8.240 nan 0.000 0.511 333 T N 1.854 116.438 114.554 0.050 0.000 3.069 333 T HA 0.450 4.800 4.350 0.000 0.000 0.252 333 T C 0.702 175.413 174.700 0.018 0.000 1.053 333 T CA 0.103 62.219 62.100 0.026 0.000 0.964 333 T CB -0.150 68.734 68.868 0.026 0.000 1.005 333 T HN 0.807 nan 8.240 nan 0.000 0.532 334 A N 1.740 124.576 122.820 0.026 0.000 2.498 334 A HA 0.288 4.609 4.320 0.000 0.000 0.239 334 A C 0.341 177.923 177.584 -0.003 0.000 1.068 334 A CA 0.143 52.189 52.037 0.016 0.000 0.766 334 A CB 0.230 19.246 19.000 0.026 0.000 1.003 334 A HN 0.163 nan 8.150 nan 0.000 0.497 335 E N 2.919 123.111 120.200 -0.013 0.000 3.406 335 E HA 0.230 4.580 4.350 0.000 0.000 0.210 335 E C 0.399 176.971 176.600 -0.048 0.000 1.167 335 E CA -0.054 56.330 56.400 -0.027 0.000 1.132 335 E CB 0.554 30.240 29.700 -0.023 0.000 1.309 335 E HN 0.687 nan 8.360 nan 0.000 0.424 336 L N -0.314 120.873 121.223 -0.059 0.000 2.313 336 L HA 0.218 4.558 4.340 0.000 0.000 0.214 336 L C 0.922 177.692 176.870 -0.166 0.000 1.119 336 L CA 0.514 55.291 54.840 -0.105 0.000 0.809 336 L CB 0.114 42.117 42.059 -0.094 0.000 0.933 336 L HN 0.146 nan 8.230 nan 0.000 0.449 337 A N -0.491 122.253 122.820 -0.127 0.000 2.605 337 A HA 0.500 4.820 4.320 0.000 0.000 0.294 337 A C -1.127 176.411 177.584 -0.077 0.000 1.062 337 A CA -0.647 51.301 52.037 -0.148 0.000 0.682 337 A CB 1.084 19.962 19.000 -0.202 0.000 1.278 337 A HN 0.049 nan 8.150 nan 0.000 0.410 338 E N 0.272 120.430 120.200 -0.069 0.000 2.249 338 E HA 0.579 4.929 4.350 0.000 0.000 0.280 338 E C -1.095 175.500 176.600 -0.009 0.000 1.016 338 E CA -0.202 56.180 56.400 -0.030 0.000 0.830 338 E CB 1.995 31.679 29.700 -0.027 0.000 1.081 338 E HN 0.514 nan 8.360 nan 0.000 0.395 339 I N 2.017 122.600 120.570 0.023 0.000 2.607 339 I HA 0.145 4.315 4.170 0.000 0.000 0.290 339 I C -1.370 174.774 176.117 0.046 0.000 1.129 339 I CA -0.689 60.638 61.300 0.045 0.000 1.042 339 I CB 1.823 39.872 38.000 0.082 0.000 1.242 339 I HN 0.382 nan 8.210 nan 0.000 0.421 340 D N 7.232 127.651 120.400 0.032 0.000 2.517 340 D HA 0.511 5.151 4.640 0.000 0.000 0.220 340 D C -0.524 175.788 176.300 0.020 0.000 1.158 340 D CA 0.183 54.196 54.000 0.023 0.000 0.992 340 D CB 0.603 41.410 40.800 0.013 0.000 1.058 340 D HN 0.570 nan 8.370 nan 0.000 0.516 341 A N 4.397 127.246 122.820 0.049 0.000 3.307 341 A HA 0.355 4.675 4.320 0.000 0.000 0.289 341 A C -2.671 174.966 177.584 0.089 0.000 1.138 341 A CA -0.944 51.129 52.037 0.060 0.000 0.860 341 A CB 0.683 19.725 19.000 0.069 0.000 1.318 341 A HN 0.279 nan 8.150 nan 0.000 0.551 342 P HA 0.487 nan 4.420 nan 0.000 0.279 342 P C -0.540 176.750 177.300 -0.018 0.000 1.252 342 P CA -0.441 62.661 63.100 0.003 0.000 0.811 342 P CB 0.946 32.641 31.700 -0.008 0.000 1.035 343 L N 2.521 123.714 121.223 -0.051 0.000 2.485 343 L HA 0.235 4.575 4.340 0.000 0.000 0.279 343 L C 1.221 178.049 176.870 -0.071 0.000 1.124 343 L CA 0.856 55.641 54.840 -0.093 0.000 0.888 343 L CB -0.836 41.134 42.059 -0.149 0.000 1.217 343 L HN 0.460 nan 8.230 nan 0.000 0.464 344 R N 1.223 121.683 120.500 -0.067 0.000 2.629 344 R HA 0.403 4.743 4.340 0.000 0.000 0.266 344 R C -0.941 175.327 176.300 -0.052 0.000 1.051 344 R CA -1.047 55.022 56.100 -0.051 0.000 0.895 344 R CB 0.958 31.238 30.300 -0.033 0.000 1.246 344 R HN 0.244 nan 8.270 nan 0.000 0.459 345 D N 0.767 121.142 120.400 -0.042 0.000 2.692 345 D HA -0.202 4.439 4.640 0.000 0.000 0.233 345 D C 0.750 177.021 176.300 -0.048 0.000 1.172 345 D CA 2.473 56.451 54.000 -0.037 0.000 0.636 345 D CB -0.861 39.921 40.800 -0.030 0.000 1.028 345 D HN 1.068 nan 8.370 nan 0.000 0.419 346 G N -1.973 106.789 108.800 -0.063 0.000 2.284 346 G HA2 0.055 4.016 3.960 0.000 0.000 0.201 346 G HA3 0.055 4.016 3.960 0.000 0.000 0.201 346 G C 0.687 175.521 174.900 -0.109 0.000 0.998 346 G CA 0.564 45.620 45.100 -0.074 0.000 0.651 346 G HN 1.294 nan 8.290 nan 0.000 0.489 347 G N -0.516 108.210 108.800 -0.123 0.000 2.579 347 G HA2 0.672 4.633 3.960 0.000 0.000 0.080 347 G HA3 0.672 4.633 3.960 0.000 0.000 0.080 347 G C -0.685 174.146 174.900 -0.115 0.000 1.040 347 G CA 1.311 46.317 45.100 -0.157 0.000 1.118 347 G HN 1.946 nan 8.290 nan 0.000 0.485 348 A N -0.647 122.128 122.820 -0.075 0.000 2.435 348 A HA 0.863 5.183 4.320 0.000 0.000 0.304 348 A C -0.495 177.050 177.584 -0.065 0.000 1.064 348 A CA 0.020 52.041 52.037 -0.027 0.000 0.727 348 A CB 1.785 20.846 19.000 0.101 0.000 1.284 348 A HN 1.328 nan 8.150 nan 0.000 0.415 349 S N 0.814 116.470 115.700 -0.072 0.000 2.454 349 S HA 0.643 5.113 4.470 0.000 0.000 0.306 349 S C 0.328 174.831 174.600 -0.163 0.000 1.100 349 S CA -0.156 57.979 58.200 -0.108 0.000 1.087 349 S CB 1.543 64.697 63.200 -0.078 0.000 1.019 349 S HN 1.450 nan 8.310 nan 0.000 0.480 350 A N 5.189 127.855 122.820 -0.257 0.000 2.540 350 A HA 0.407 4.727 4.320 0.000 0.000 0.239 350 A C -1.886 175.558 177.584 -0.233 0.000 1.061 350 A CA -0.709 51.066 52.037 -0.436 0.000 0.758 350 A CB -0.574 18.036 19.000 -0.650 0.000 0.991 350 A HN 0.524 nan 8.150 nan 0.000 0.502 351 P HA 0.121 nan 4.420 nan 0.000 0.273 351 P C 0.511 177.845 177.300 0.057 0.000 1.250 351 P CA 0.113 63.199 63.100 -0.023 0.000 0.793 351 P CB 0.820 32.531 31.700 0.017 0.000 1.011 352 S N -2.484 113.246 115.700 0.051 0.000 2.540 352 S HA 0.083 4.553 4.470 0.000 0.000 0.218 352 S C 0.315 174.951 174.600 0.060 0.000 0.977 352 S CA -0.426 57.808 58.200 0.058 0.000 0.918 352 S CB -0.462 62.755 63.200 0.029 0.000 0.806 352 S HN 0.326 nan 8.310 nan 0.000 0.496 353 D N 3.990 124.429 120.400 0.064 0.000 2.423 353 D HA 0.209 4.849 4.640 0.000 0.000 0.238 353 D C -2.639 173.689 176.300 0.046 0.000 1.142 353 D CA -0.907 53.124 54.000 0.052 0.000 0.884 353 D CB 0.355 41.187 40.800 0.053 0.000 1.199 353 D HN 0.191 nan 8.370 nan 0.000 0.438 354 P HA 0.167 nan 4.420 nan 0.000 0.268 354 P C 0.590 177.896 177.300 0.010 0.000 1.205 354 P CA 0.372 63.484 63.100 0.019 0.000 0.771 354 P CB 0.688 32.402 31.700 0.024 0.000 0.858 355 G N 1.440 110.225 108.800 -0.025 0.000 2.527 355 G HA2 -0.259 3.701 3.960 0.000 0.000 0.227 355 G HA3 -0.259 3.701 3.960 0.000 0.000 0.227 355 G C 0.534 175.340 174.900 -0.157 0.000 1.291 355 G CA -0.171 44.907 45.100 -0.037 0.000 0.904 355 G HN 0.449 nan 8.290 nan 0.000 0.577 356 L N 1.830 123.010 121.223 -0.072 0.000 2.395 356 L HA 0.327 4.667 4.340 0.000 0.000 0.218 356 L C 2.402 179.337 176.870 0.108 0.000 1.130 356 L CA 1.348 56.146 54.840 -0.069 0.000 0.826 356 L CB -0.475 41.617 42.059 0.055 0.000 0.941 356 L HN 2.210 nan 8.230 nan 0.000 0.451 357 G N 0.594 109.446 108.800 0.087 0.000 2.160 357 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 357 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 357 G C 0.041 174.982 174.900 0.069 0.000 1.022 357 G CA -0.199 44.963 45.100 0.103 0.000 0.741 357 G HN 0.211 nan 8.290 nan 0.000 0.508 358 L N -0.135 121.120 121.223 0.054 0.000 2.334 358 L HA 0.586 4.927 4.340 0.000 0.000 0.277 358 L C 1.000 177.849 176.870 -0.036 0.000 1.075 358 L CA -0.700 54.136 54.840 -0.007 0.000 0.804 358 L CB 1.063 43.091 42.059 -0.052 0.000 1.174 358 L HN 0.111 nan 8.230 nan 0.000 0.438 359 R N 2.776 123.232 120.500 -0.073 0.000 2.320 359 R HA 0.423 4.763 4.340 0.000 0.000 0.319 359 R C -1.175 175.015 176.300 -0.182 0.000 0.969 359 R CA -0.652 55.396 56.100 -0.087 0.000 0.857 359 R CB 1.610 31.886 30.300 -0.040 0.000 1.160 359 R HN 0.306 nan 8.270 nan 0.000 0.491 360 V N 3.139 122.866 119.914 -0.312 0.000 2.461 360 V HA 0.056 4.177 4.120 0.000 0.000 0.275 360 V C 0.518 176.425 176.094 -0.311 0.000 1.047 360 V CA -0.672 61.321 62.300 -0.512 0.000 0.955 360 V CB 1.169 32.238 31.823 -1.258 0.000 0.988 360 V HN 0.594 nan 8.190 nan 0.000 0.471 361 N N 3.923 122.472 118.700 -0.253 0.000 2.466 361 N HA 0.106 4.847 4.740 0.000 0.000 0.263 361 N C 1.158 176.572 175.510 -0.159 0.000 1.178 361 N CA 0.232 53.191 53.050 -0.152 0.000 0.983 361 N CB 0.052 38.470 38.487 -0.115 0.000 1.331 361 N HN 0.526 nan 8.380 nan 0.000 0.500 362 R N 1.422 121.859 120.500 -0.106 0.000 2.148 362 R HA -0.009 4.331 4.340 0.000 0.000 0.223 362 R C 0.309 176.603 176.300 -0.010 0.000 1.088 362 R CA 1.023 57.093 56.100 -0.050 0.000 0.985 362 R CB 0.362 30.702 30.300 0.066 0.000 0.880 362 R HN 0.435 nan 8.270 nan 0.000 0.451 363 D N -0.270 120.126 120.400 -0.006 0.000 2.347 363 D HA -0.045 4.595 4.640 0.000 0.000 0.215 363 D C 1.166 177.467 176.300 0.002 0.000 0.976 363 D CA 0.843 54.850 54.000 0.011 0.000 0.884 363 D CB 0.242 41.049 40.800 0.012 0.000 0.915 363 D HN 0.295 nan 8.370 nan 0.000 0.526 364 A N 0.137 122.941 122.820 -0.027 0.000 2.178 364 A HA 0.099 4.419 4.320 0.000 0.000 0.211 364 A C 2.026 179.600 177.584 -0.016 0.000 1.157 364 A CA 0.166 52.188 52.037 -0.025 0.000 0.780 364 A CB -0.237 18.735 19.000 -0.046 0.000 0.828 364 A HN 0.171 nan 8.150 nan 0.000 0.476 365 L N -1.271 119.938 121.223 -0.024 0.000 2.477 365 L HA 0.327 4.668 4.340 0.000 0.000 0.220 365 L C 1.269 178.199 176.870 0.099 0.000 1.106 365 L CA 0.411 55.252 54.840 0.001 0.000 0.851 365 L CB -0.620 41.353 42.059 -0.144 0.000 0.994 365 L HN 0.508 nan 8.230 nan 0.000 0.462 366 G N 0.420 109.277 108.800 0.094 0.000 2.781 366 G HA2 -0.248 3.713 3.960 0.000 0.000 0.683 366 G HA3 -0.248 3.713 3.960 0.000 0.000 0.683 366 G C -0.142 174.867 174.900 0.182 0.000 1.390 366 G CA -0.330 44.839 45.100 0.116 0.000 0.850 366 G HN 0.016 nan 8.290 nan 0.000 0.557 367 T N 1.737 116.367 114.554 0.127 0.000 2.946 367 T HA 0.450 4.801 4.350 0.000 0.000 0.311 367 T C -1.573 173.190 174.700 0.104 0.000 1.063 367 T CA -0.020 62.150 62.100 0.116 0.000 1.139 367 T CB 0.066 68.969 68.868 0.059 0.000 0.994 367 T HN 0.540 nan 8.240 nan 0.000 0.547 368 P HA 0.025 nan 4.420 nan 0.000 0.262 368 P C 1.060 178.306 177.300 -0.090 0.000 1.182 368 P CA -0.238 62.765 63.100 -0.161 0.000 0.761 368 P CB 0.377 31.916 31.700 -0.269 0.000 0.795 369 V N 0.096 119.966 119.914 -0.074 0.000 2.626 369 V HA -0.019 4.101 4.120 0.000 0.000 0.252 369 V C 0.720 176.760 176.094 -0.089 0.000 1.067 369 V CA 1.548 63.821 62.300 -0.046 0.000 1.081 369 V CB -1.012 30.808 31.823 -0.004 0.000 0.686 369 V HN 0.423 nan 8.190 nan 0.000 0.468 370 K N -0.641 119.678 120.400 -0.136 0.000 2.557 370 K HA 0.616 4.936 4.320 0.000 0.000 0.261 370 K C -1.119 175.312 176.600 -0.281 0.000 0.932 370 K CA -0.074 56.075 56.287 -0.230 0.000 0.829 370 K CB 2.246 34.620 32.500 -0.210 0.000 1.358 370 K HN 0.233 nan 8.250 nan 0.000 0.430 371 T N 3.062 117.374 114.554 -0.404 0.000 2.876 371 T HA 0.657 5.007 4.350 0.000 0.000 0.289 371 T C -1.216 173.171 174.700 -0.522 0.000 1.014 371 T CA -0.415 61.501 62.100 -0.308 0.000 0.986 371 T CB 0.381 69.142 68.868 -0.179 0.000 1.021 371 T HN 0.297 nan 8.240 nan 0.000 0.458 372 F N 1.247 121.164 119.950 -0.056 0.000 2.520 372 F HA 0.704 5.232 4.527 0.001 0.000 0.322 372 F C 1.130 176.905 175.800 -0.042 0.000 1.103 372 F CA 0.146 58.119 58.000 -0.045 0.000 0.926 372 F CB 1.938 40.911 39.000 -0.044 0.000 1.154 372 F HN 0.910 nan 8.300 nan 0.000 0.453 373 G N 2.604 111.484 108.800 0.133 0.000 2.936 373 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 373 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 373 G C -0.552 174.361 174.900 0.023 0.000 1.403 373 G CA -0.048 45.093 45.100 0.068 0.000 1.011 373 G HN 0.877 nan 8.290 nan 0.000 0.568 374 D N 0.000 120.407 120.400 0.011 0.000 6.856 374 D HA 0.000 4.640 4.640 0.000 0.000 0.175 374 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 374 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683