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 2f17_1_A DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLVPRG SHMEHAFTPL EPLLPTGNLK YCLVVLNQPL DARFRHLWKK DATA SEQUENCE ALLRACADGG ANHLYDLTEG ERESFLPEFV SGDFDSIRPE VKEYYTKKGC DATA SEQUENCE DLISTPDQDH TDFTKCLQVL QRKIEEKELQ VDVIVTLGGL GGRFDQIMAS DATA SEQUENCE VNTLFQATHI TPVPIIIIQK DSLIYLLQPG KHRLHVDTGM EGSWCGLIPV DATA SEQUENCE GQPCNQVTTT GLKWNLTNDV LGFGTLVSTS NTYDGSGLVT VETDHPLLWT DATA SEQUENCE MAIKS 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 -11 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.330 175.328 0.003 0.000 0.993 -11 H CA 0.000 56.067 56.048 0.031 0.000 1.023 -11 H CB 0.000 29.819 29.762 0.095 0.000 1.292 -10 H N 1.658 120.851 119.070 0.204 0.000 2.982 -10 H HA 0.348 4.904 4.556 -0.001 0.000 0.261 -10 H C 0.255 175.618 175.328 0.058 0.000 1.603 -10 H CA 0.844 56.958 56.048 0.111 0.000 1.398 -10 H CB 0.550 30.360 29.762 0.079 0.000 1.693 -10 H HN 0.188 nan 8.280 nan 0.000 0.535 -9 S N -0.189 115.560 115.700 0.081 0.000 3.552 -9 S HA 0.213 4.683 4.470 -0.001 0.000 0.251 -9 S C -0.088 174.526 174.600 0.023 0.000 1.119 -9 S CA 0.062 58.296 58.200 0.057 0.000 0.830 -9 S CB 0.747 63.975 63.200 0.047 0.000 0.946 -9 S HN 0.451 nan 8.310 nan 0.000 0.470 -8 S N -0.585 115.113 115.700 -0.003 0.000 3.000 -8 S HA 0.385 4.855 4.470 -0.001 0.000 0.826 -8 S C -0.132 174.460 174.600 -0.013 0.000 0.910 -8 S CA 0.511 58.703 58.200 -0.013 0.000 1.391 -8 S CB -1.027 62.172 63.200 -0.002 0.000 0.990 -8 S HN 2.241 nan 8.310 nan 0.000 0.237 -7 G N 1.915 110.705 108.800 -0.018 0.000 2.828 -7 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.463 -7 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.463 -7 G C -0.405 174.482 174.900 -0.021 0.000 1.394 -7 G CA -0.391 44.699 45.100 -0.016 0.000 0.862 -7 G HN 1.477 nan 8.290 nan 0.000 0.540 -6 L N -0.431 120.781 121.223 -0.019 0.000 2.483 -6 L HA 0.432 4.772 4.340 -0.001 0.000 0.276 -6 L C 1.010 177.868 176.870 -0.021 0.000 1.213 -6 L CA 0.197 55.024 54.840 -0.022 0.000 0.843 -6 L CB 0.658 42.707 42.059 -0.017 0.000 1.107 -6 L HN 1.264 nan 8.230 nan 0.000 0.487 -5 V N 0.878 120.776 119.914 -0.026 0.000 2.697 -5 V HA 0.434 4.553 4.120 -0.001 0.000 0.300 -5 V C -2.528 173.552 176.094 -0.025 0.000 1.115 -5 V CA -1.953 60.333 62.300 -0.023 0.000 0.912 -5 V CB 1.150 32.956 31.823 -0.028 0.000 1.024 -5 V HN 0.542 nan 8.190 nan 0.000 0.431 -4 P HA 0.388 nan 4.420 nan 0.000 0.262 -4 P C -0.594 176.697 177.300 -0.016 0.000 1.182 -4 P CA 0.198 63.288 63.100 -0.016 0.000 0.761 -4 P CB 0.311 32.003 31.700 -0.013 0.000 0.795 -3 R N 1.873 122.363 120.500 -0.016 0.000 2.795 -3 R HA 0.727 5.067 4.340 -0.001 0.000 0.275 -3 R C 0.057 176.357 176.300 0.001 0.000 0.981 -3 R CA -0.314 55.778 56.100 -0.014 0.000 0.917 -3 R CB 1.814 32.093 30.300 -0.034 0.000 1.202 -3 R HN 0.776 nan 8.270 nan 0.000 0.469 -2 G N 0.433 109.241 108.800 0.013 0.000 2.787 -2 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.685 -2 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.685 -2 G C -0.825 174.100 174.900 0.041 0.000 1.437 -2 G CA 0.012 45.132 45.100 0.034 0.000 0.872 -2 G HN 0.824 nan 8.290 nan 0.000 0.566 -1 S N 0.254 116.006 115.700 0.087 0.000 3.135 -1 S HA 0.419 4.888 4.470 -0.001 0.000 0.221 -1 S C -0.893 173.759 174.600 0.087 0.000 0.534 -1 S CA 0.499 58.725 58.200 0.042 0.000 0.724 -1 S CB -0.675 62.516 63.200 -0.015 0.000 0.890 -1 S HN 2.376 nan 8.310 nan 0.000 0.669 0 H N 2.740 121.784 119.070 -0.043 0.000 2.894 0 H HA 0.616 5.172 4.556 -0.001 0.000 0.367 0 H C -0.722 174.556 175.328 -0.084 0.000 1.144 0 H CA -1.157 54.855 56.048 -0.059 0.000 1.180 0 H CB 0.585 30.313 29.762 -0.057 0.000 1.758 0 H HN 0.487 nan 8.280 nan 0.000 0.541 1 M N 2.094 121.611 119.600 -0.138 0.000 2.243 1 M HA 0.221 4.700 4.480 -0.001 0.000 0.341 1 M C 0.157 176.286 176.300 -0.286 0.000 1.130 1 M CA 0.585 55.749 55.300 -0.226 0.000 1.162 1 M CB 0.214 32.699 32.600 -0.192 0.000 1.497 1 M HN 0.673 nan 8.290 nan 0.000 0.456 2 E N 1.199 121.210 120.200 -0.316 0.000 2.317 2 E HA 0.317 4.667 4.350 -0.001 0.000 0.270 2 E C -1.042 175.378 176.600 -0.302 0.000 0.885 2 E CA -0.744 55.477 56.400 -0.299 0.000 0.760 2 E CB 1.750 31.344 29.700 -0.177 0.000 1.227 2 E HN 0.511 nan 8.360 nan 0.000 0.434 3 H N 0.970 119.963 119.070 -0.128 0.000 2.911 3 H HA 0.257 4.813 4.556 -0.001 0.000 0.273 3 H C -0.462 174.905 175.328 0.065 0.000 1.157 3 H CA -0.242 55.780 56.048 -0.043 0.000 1.402 3 H CB 0.609 30.313 29.762 -0.097 0.000 1.463 3 H HN 0.407 nan 8.280 nan 0.000 0.475 4 A N 5.699 128.632 122.820 0.189 0.000 2.316 4 A HA 0.374 4.693 4.320 -0.001 0.000 0.311 4 A C -0.642 177.147 177.584 0.342 0.000 1.339 4 A CA -0.368 51.797 52.037 0.212 0.000 0.960 4 A CB -0.290 18.828 19.000 0.197 0.000 1.152 4 A HN 0.637 nan 8.150 nan 0.000 0.547 5 F N 1.696 121.716 119.950 0.117 0.000 2.561 5 F HA 0.588 5.114 4.527 -0.001 0.000 0.321 5 F C 0.041 175.887 175.800 0.076 0.000 1.065 5 F CA -0.410 57.632 58.000 0.070 0.000 0.934 5 F CB 2.332 41.337 39.000 0.008 0.000 1.215 5 F HN 0.325 nan 8.300 nan 0.000 0.471 6 T N 6.231 120.420 114.554 -0.609 0.000 3.064 6 T HA 0.217 4.566 4.350 -0.001 0.000 0.367 6 T C -2.060 172.137 174.700 -0.838 0.000 1.202 6 T CA -1.058 60.763 62.100 -0.464 0.000 1.133 6 T CB 1.263 69.973 68.868 -0.263 0.000 1.074 6 T HN 0.339 nan 8.240 nan 0.000 0.519 7 P HA -0.123 nan 4.420 nan 0.000 0.206 7 P C 0.995 178.122 177.300 -0.290 0.000 1.142 7 P CA 1.205 64.046 63.100 -0.432 0.000 0.946 7 P CB 0.085 31.783 31.700 -0.002 0.000 0.777 8 L N -0.509 120.618 121.223 -0.159 0.000 2.747 8 L HA 0.044 4.384 4.340 -0.001 0.000 0.248 8 L C 2.128 178.911 176.870 -0.145 0.000 1.191 8 L CA 0.340 55.105 54.840 -0.124 0.000 1.003 8 L CB -0.960 41.051 42.059 -0.079 0.000 1.235 8 L HN 0.119 nan 8.230 nan 0.000 0.426 9 E N 1.598 121.675 120.200 -0.205 0.000 2.047 9 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 9 E C -0.544 175.975 176.600 -0.136 0.000 0.987 9 E CA 0.905 57.206 56.400 -0.166 0.000 0.799 9 E CB -0.384 29.198 29.700 -0.197 0.000 0.752 9 E HN 0.345 nan 8.360 nan 0.000 0.449 10 P HA -0.152 nan 4.420 nan 0.000 0.220 10 P C 0.892 178.118 177.300 -0.123 0.000 1.144 10 P CA 1.073 63.990 63.100 -0.305 0.000 0.800 10 P CB -0.037 31.315 31.700 -0.579 0.000 0.772 11 L N -2.330 118.856 121.223 -0.062 0.000 2.554 11 L HA 0.026 4.366 4.340 -0.001 0.000 0.226 11 L C 1.017 177.913 176.870 0.045 0.000 1.137 11 L CA -0.049 54.806 54.840 0.026 0.000 0.863 11 L CB -0.484 41.564 42.059 -0.018 0.000 0.985 11 L HN 0.003 nan 8.230 nan 0.000 0.451 12 L N 1.105 122.350 121.223 0.036 0.000 2.360 12 L HA 0.095 4.434 4.340 -0.001 0.000 0.276 12 L C -1.097 175.836 176.870 0.104 0.000 1.121 12 L CA -1.454 53.398 54.840 0.018 0.000 0.845 12 L CB 0.844 42.899 42.059 -0.007 0.000 1.143 12 L HN -0.166 nan 8.230 nan 0.000 0.452 13 P HA -0.185 nan 4.420 nan 0.000 0.206 13 P C 0.977 178.388 177.300 0.184 0.000 1.142 13 P CA 1.247 64.308 63.100 -0.064 0.000 0.946 13 P CB -0.001 31.621 31.700 -0.130 0.000 0.777 14 T N -2.614 111.987 114.554 0.077 0.000 3.092 14 T HA 0.423 4.772 4.350 -0.001 0.000 0.374 14 T C 0.736 175.480 174.700 0.073 0.000 1.190 14 T CA 0.213 62.357 62.100 0.073 0.000 1.021 14 T CB -0.713 68.172 68.868 0.029 0.000 1.556 14 T HN 0.535 nan 8.240 nan 0.000 0.540 15 G N 0.379 109.204 108.800 0.042 0.000 2.746 15 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.685 15 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.685 15 G C -0.563 174.363 174.900 0.044 0.000 1.350 15 G CA -0.141 44.978 45.100 0.032 0.000 0.837 15 G HN 1.012 nan 8.290 nan 0.000 0.564 16 N N -0.082 118.639 118.700 0.036 0.000 2.687 16 N HA 0.354 5.094 4.740 -0.001 0.000 0.275 16 N C 1.213 176.752 175.510 0.049 0.000 1.789 16 N CA -0.530 52.542 53.050 0.036 0.000 0.806 16 N CB 0.743 39.239 38.487 0.014 0.000 1.256 16 N HN 0.514 nan 8.380 nan 0.000 0.500 17 L N 1.031 122.314 121.223 0.100 0.000 1.948 17 L HA 0.146 4.485 4.340 -0.001 0.000 0.212 17 L C -0.092 176.850 176.870 0.121 0.000 1.074 17 L CA 1.945 56.862 54.840 0.129 0.000 0.753 17 L CB -0.333 41.849 42.059 0.205 0.000 0.888 17 L HN 0.331 nan 8.230 nan 0.000 0.432 18 K N -0.501 119.974 120.400 0.125 0.000 3.264 18 K HA -0.115 4.205 4.320 -0.001 0.000 0.942 18 K C -1.361 175.289 176.600 0.084 0.000 1.073 18 K CA 0.739 57.029 56.287 0.004 0.000 1.228 18 K CB -2.114 30.395 32.500 0.015 0.000 2.990 18 K HN 0.574 nan 8.250 nan 0.000 0.217 19 Y N -1.916 118.375 120.300 -0.014 0.000 2.615 19 Y HA 0.780 5.330 4.550 -0.001 0.000 0.341 19 Y C -0.230 175.657 175.900 -0.023 0.000 1.089 19 Y CA -1.243 56.856 58.100 -0.001 0.000 1.049 19 Y CB 1.277 39.742 38.460 0.009 0.000 1.296 19 Y HN 0.262 nan 8.280 nan 0.000 0.470 20 C N 2.053 121.450 119.300 0.163 0.000 2.399 20 C HA 0.762 5.222 4.460 -0.001 0.000 0.348 20 C C -0.593 174.510 174.990 0.189 0.000 1.183 20 C CA -0.554 58.504 59.018 0.066 0.000 2.023 20 C CB 1.262 29.042 27.740 0.066 0.000 2.361 20 C HN 0.787 nan 8.230 nan 0.000 0.521 21 L N 2.468 123.729 121.223 0.063 0.000 2.362 21 L HA 0.784 5.123 4.340 -0.001 0.000 0.275 21 L C -0.861 176.030 176.870 0.034 0.000 0.998 21 L CA 0.017 54.916 54.840 0.098 0.000 0.820 21 L CB 1.615 43.726 42.059 0.086 0.000 1.270 21 L HN 0.501 nan 8.230 nan 0.000 0.415 22 V N 5.615 125.576 119.914 0.079 0.000 2.444 22 V HA 0.499 4.619 4.120 -0.001 0.000 0.294 22 V C -0.589 175.525 176.094 0.034 0.000 1.022 22 V CA -0.709 61.620 62.300 0.049 0.000 0.850 22 V CB 1.993 33.886 31.823 0.117 0.000 0.992 22 V HN 0.490 nan 8.190 nan 0.000 0.426 23 V N 6.755 126.685 119.914 0.027 0.000 2.370 23 V HA 0.464 4.584 4.120 -0.001 0.000 0.279 23 V C 0.152 176.225 176.094 -0.035 0.000 1.029 23 V CA -0.315 61.994 62.300 0.015 0.000 0.870 23 V CB 1.285 33.151 31.823 0.072 0.000 0.984 23 V HN 0.616 nan 8.190 nan 0.000 0.451 24 L N 2.847 124.010 121.223 -0.100 0.000 2.416 24 L HA 0.525 4.864 4.340 -0.001 0.000 0.263 24 L C 0.673 177.504 176.870 -0.065 0.000 1.065 24 L CA -0.886 53.884 54.840 -0.117 0.000 0.798 24 L CB 0.656 42.565 42.059 -0.251 0.000 1.267 24 L HN 0.515 nan 8.230 nan 0.000 0.467 25 N N 1.719 120.408 118.700 -0.018 0.000 2.819 25 N HA 0.064 4.804 4.740 -0.001 0.000 0.284 25 N C -1.090 174.361 175.510 -0.098 0.000 1.196 25 N CA 0.296 53.390 53.050 0.074 0.000 1.114 25 N CB -0.082 38.477 38.487 0.120 0.000 1.437 25 N HN 0.379 nan 8.380 nan 0.000 0.518 26 Q N 1.007 120.531 119.800 -0.461 0.000 2.522 26 Q HA 0.374 4.714 4.340 -0.001 0.000 0.285 26 Q C -2.787 172.664 176.000 -0.915 0.000 0.982 26 Q CA -1.684 53.776 55.803 -0.572 0.000 0.805 26 Q CB 1.615 30.197 28.738 -0.260 0.000 1.457 26 Q HN 0.267 nan 8.270 nan 0.000 0.394 27 P HA 0.030 nan 4.420 nan 0.000 0.261 27 P C -0.460 176.699 177.300 -0.235 0.000 1.183 27 P CA 0.363 63.272 63.100 -0.319 0.000 0.761 27 P CB 0.313 31.943 31.700 -0.116 0.000 0.785 28 L N 4.321 125.423 121.223 -0.202 0.000 2.360 28 L HA 0.145 4.485 4.340 -0.001 0.000 0.276 28 L C 0.842 177.693 176.870 -0.032 0.000 1.121 28 L CA -0.087 54.642 54.840 -0.185 0.000 0.845 28 L CB 0.240 42.029 42.059 -0.451 0.000 1.143 28 L HN 0.302 nan 8.230 nan 0.000 0.452 29 D N 2.467 122.892 120.400 0.042 0.000 2.341 29 D HA 0.095 4.735 4.640 -0.001 0.000 0.245 29 D C 0.813 177.235 176.300 0.204 0.000 1.106 29 D CA -0.004 54.054 54.000 0.096 0.000 0.905 29 D CB 1.758 42.605 40.800 0.077 0.000 1.202 29 D HN 0.650 nan 8.370 nan 0.000 0.426 30 A N 3.030 125.942 122.820 0.153 0.000 1.997 30 A HA -0.275 4.044 4.320 -0.001 0.000 0.221 30 A C 1.957 179.620 177.584 0.131 0.000 1.172 30 A CA 1.774 53.901 52.037 0.150 0.000 0.645 30 A CB -0.584 18.460 19.000 0.073 0.000 0.813 30 A HN 0.726 nan 8.150 nan 0.000 0.454 31 R N -0.405 120.176 120.500 0.135 0.000 2.341 31 R HA -0.100 4.239 4.340 -0.001 0.000 0.213 31 R C 1.766 178.178 176.300 0.187 0.000 1.082 31 R CA 1.493 57.671 56.100 0.130 0.000 1.017 31 R CB -0.952 29.417 30.300 0.114 0.000 0.860 31 R HN 0.620 nan 8.270 nan 0.000 0.473 32 F N 1.652 121.674 119.950 0.120 0.000 2.171 32 F HA -0.027 4.500 4.527 -0.001 0.000 0.300 32 F C 1.858 177.819 175.800 0.268 0.000 1.090 32 F CA 0.916 59.019 58.000 0.170 0.000 1.293 32 F CB -0.201 38.864 39.000 0.109 0.000 1.013 32 F HN -0.157 nan 8.300 nan 0.000 0.486 33 R N -0.304 119.666 120.500 -0.884 0.000 2.083 33 R HA -0.207 4.133 4.340 -0.001 0.000 0.237 33 R C 2.574 178.889 176.300 0.025 0.000 1.137 33 R CA 1.740 57.498 56.100 -0.571 0.000 0.951 33 R CB -1.233 28.784 30.300 -0.471 0.000 0.851 33 R HN 0.543 nan 8.270 nan 0.000 0.434 34 H N 0.893 119.956 119.070 -0.012 0.000 2.387 34 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 34 H C 1.985 177.407 175.328 0.158 0.000 1.090 34 H CA 1.470 57.559 56.048 0.068 0.000 1.332 34 H CB 0.085 29.871 29.762 0.040 0.000 1.386 34 H HN 0.165 nan 8.280 nan 0.000 0.516 35 L N -0.258 121.027 121.223 0.105 0.000 2.093 35 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 35 L C 2.753 179.788 176.870 0.276 0.000 1.085 35 L CA 0.951 55.889 54.840 0.163 0.000 0.755 35 L CB -0.522 41.673 42.059 0.227 0.000 0.904 35 L HN 0.465 nan 8.230 nan 0.000 0.435 36 W N 1.509 122.889 121.300 0.133 0.000 2.381 36 W HA -0.219 4.440 4.660 -0.001 0.000 0.301 36 W C 2.372 178.890 176.519 -0.003 0.000 1.205 36 W CA 1.541 58.974 57.345 0.146 0.000 1.285 36 W CB -0.132 29.512 29.460 0.307 0.000 1.133 36 W HN 0.107 nan 8.180 nan 0.000 0.521 37 K N 0.423 120.957 120.400 0.224 0.000 2.020 37 K HA -0.224 4.095 4.320 -0.001 0.000 0.212 37 K C 1.983 178.534 176.600 -0.082 0.000 1.050 37 K CA 2.149 58.469 56.287 0.055 0.000 0.929 37 K CB -0.233 32.281 32.500 0.023 0.000 0.714 37 K HN -0.017 nan 8.250 nan 0.000 0.443 38 K N -0.158 120.166 120.400 -0.127 0.000 2.404 38 K HA 0.146 4.465 4.320 -0.001 0.000 0.194 38 K C 0.015 176.339 176.600 -0.459 0.000 1.023 38 K CA -0.179 55.991 56.287 -0.196 0.000 1.094 38 K CB 0.782 33.219 32.500 -0.106 0.000 0.841 38 K HN 0.117 nan 8.250 nan 0.000 0.523 39 A N 1.108 123.627 122.820 -0.501 0.000 2.462 39 A HA 0.099 4.419 4.320 -0.001 0.000 0.243 39 A C 1.104 178.362 177.584 -0.544 0.000 1.076 39 A CA -0.138 51.434 52.037 -0.776 0.000 0.773 39 A CB 0.281 19.014 19.000 -0.445 0.000 1.010 39 A HN 0.247 nan 8.150 nan 0.000 0.493 40 L N 0.338 121.260 121.223 -0.501 0.000 2.179 40 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 40 L C -0.128 176.605 176.870 -0.229 0.000 1.096 40 L CA 0.782 55.446 54.840 -0.294 0.000 0.779 40 L CB -0.023 41.907 42.059 -0.216 0.000 0.922 40 L HN 0.601 nan 8.230 nan 0.000 0.443 41 L N -1.088 119.989 121.223 -0.243 0.000 2.513 41 L HA 0.419 4.759 4.340 -0.001 0.000 0.261 41 L C -1.133 175.576 176.870 -0.269 0.000 0.945 41 L CA -0.248 54.479 54.840 -0.189 0.000 0.848 41 L CB 2.093 44.118 42.059 -0.056 0.000 1.334 41 L HN -0.080 nan 8.230 nan 0.000 0.407 42 R N 2.343 122.624 120.500 -0.365 0.000 2.750 42 R HA 1.003 5.342 4.340 -0.001 0.000 0.281 42 R C -1.242 174.824 176.300 -0.390 0.000 0.972 42 R CA -0.527 55.283 56.100 -0.484 0.000 0.912 42 R CB 2.180 31.786 30.300 -1.157 0.000 1.187 42 R HN 0.735 nan 8.270 nan 0.000 0.464 43 A N 0.846 123.443 122.820 -0.372 0.000 2.593 43 A HA 0.787 5.107 4.320 -0.001 0.000 0.290 43 A C -1.377 176.028 177.584 -0.299 0.000 1.126 43 A CA -0.699 50.961 52.037 -0.629 0.000 0.695 43 A CB 1.330 19.530 19.000 -1.332 0.000 1.290 43 A HN 0.713 nan 8.150 nan 0.000 0.414 44 C N 0.289 119.414 119.300 -0.292 0.000 2.626 44 C HA 0.837 5.297 4.460 -0.001 0.000 0.310 44 C C 0.471 175.448 174.990 -0.022 0.000 1.191 44 C CA -0.327 58.642 59.018 -0.081 0.000 1.517 44 C CB 1.125 28.850 27.740 -0.025 0.000 2.102 44 C HN 1.274 nan 8.230 nan 0.000 0.479 45 A N 2.464 125.304 122.820 0.034 0.000 2.253 45 A HA 0.557 4.877 4.320 -0.001 0.000 0.316 45 A C 0.543 178.176 177.584 0.082 0.000 1.327 45 A CA 0.281 52.363 52.037 0.076 0.000 0.917 45 A CB 0.085 19.141 19.000 0.093 0.000 1.162 45 A HN 1.093 nan 8.150 nan 0.000 0.535 46 D N 2.867 123.323 120.400 0.093 0.000 4.078 46 D HA -0.316 4.324 4.640 -0.001 0.000 0.196 46 D C 1.759 178.143 176.300 0.141 0.000 0.717 46 D CA 3.177 57.248 54.000 0.118 0.000 0.950 46 D CB -1.152 39.683 40.800 0.059 0.000 0.423 46 D HN 0.822 nan 8.370 nan 0.000 0.373 47 G N -0.133 108.738 108.800 0.119 0.000 2.517 47 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.222 47 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.222 47 G C 1.587 176.588 174.900 0.169 0.000 1.109 47 G CA 1.994 47.168 45.100 0.123 0.000 0.746 47 G HN 0.726 nan 8.290 nan 0.000 0.576 48 G N 1.102 109.995 108.800 0.157 0.000 2.507 48 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.221 48 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.221 48 G C 1.987 176.972 174.900 0.142 0.000 1.119 48 G CA 1.501 46.689 45.100 0.147 0.000 0.751 48 G HN 0.715 nan 8.290 nan 0.000 0.574 49 A N 1.103 124.005 122.820 0.137 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 49 A C 2.309 180.036 177.584 0.237 0.000 1.175 49 A CA 1.774 53.922 52.037 0.184 0.000 0.627 49 A CB -0.383 18.748 19.000 0.217 0.000 0.815 49 A HN 0.368 nan 8.150 nan 0.000 0.443 50 N N -0.175 118.595 118.700 0.117 0.000 2.069 50 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 50 N C 1.556 177.050 175.510 -0.027 0.000 1.031 50 N CA 1.612 54.672 53.050 0.017 0.000 0.852 50 N CB -0.699 37.705 38.487 -0.138 0.000 1.018 50 N HN 0.621 nan 8.380 nan 0.000 0.423 51 H N 0.319 119.409 119.070 0.032 0.000 2.387 51 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 51 H C 2.080 177.332 175.328 -0.128 0.000 1.090 51 H CA 0.685 56.701 56.048 -0.053 0.000 1.332 51 H CB -0.200 29.508 29.762 -0.090 0.000 1.386 51 H HN 0.133 nan 8.280 nan 0.000 0.516 52 L N 0.271 121.507 121.223 0.022 0.000 2.044 52 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 52 L C 2.446 179.313 176.870 -0.006 0.000 1.075 52 L CA 1.362 56.135 54.840 -0.111 0.000 0.747 52 L CB -0.920 41.124 42.059 -0.024 0.000 0.903 52 L HN 0.054 nan 8.230 nan 0.000 0.435 53 Y N 0.678 121.011 120.300 0.056 0.000 2.128 53 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 53 Y C 2.165 177.991 175.900 -0.123 0.000 1.154 53 Y CA 2.275 60.367 58.100 -0.013 0.000 1.149 53 Y CB -0.414 38.023 38.460 -0.038 0.000 0.976 53 Y HN 0.327 nan 8.280 nan 0.000 0.505 54 D N -0.259 120.096 120.400 -0.076 0.000 2.310 54 D HA -0.089 4.550 4.640 -0.001 0.000 0.212 54 D C 1.481 177.666 176.300 -0.192 0.000 0.965 54 D CA 0.853 54.753 54.000 -0.167 0.000 0.879 54 D CB -0.023 40.742 40.800 -0.059 0.000 0.921 54 D HN 0.344 nan 8.370 nan 0.000 0.510 55 L N -0.008 121.098 121.223 -0.194 0.000 2.667 55 L HA 0.126 4.465 4.340 -0.001 0.000 0.232 55 L C 0.914 177.661 176.870 -0.205 0.000 1.138 55 L CA 0.499 55.235 54.840 -0.173 0.000 0.921 55 L CB 0.273 42.226 42.059 -0.176 0.000 1.180 55 L HN -0.088 nan 8.230 nan 0.000 0.487 56 T N -3.983 110.401 114.554 -0.284 0.000 3.415 56 T HA 0.217 4.566 4.350 -0.001 0.000 0.282 56 T C 0.323 174.873 174.700 -0.249 0.000 1.007 56 T CA -0.497 61.416 62.100 -0.311 0.000 0.958 56 T CB -0.256 68.362 68.868 -0.416 0.000 1.171 56 T HN 0.270 nan 8.240 nan 0.000 0.500 57 E N 0.870 120.913 120.200 -0.261 0.000 2.392 57 E HA 0.406 4.756 4.350 -0.001 0.000 0.264 57 E C 1.448 177.966 176.600 -0.138 0.000 1.024 57 E CA 0.949 57.199 56.400 -0.250 0.000 0.903 57 E CB -0.287 29.271 29.700 -0.237 0.000 0.963 57 E HN 0.480 nan 8.360 nan 0.000 0.432 58 G N 3.654 112.387 108.800 -0.112 0.000 2.225 58 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.254 58 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.254 58 G C 0.360 175.263 174.900 0.005 0.000 0.988 58 G CA 0.630 45.702 45.100 -0.046 0.000 0.625 58 G HN 0.721 nan 8.290 nan 0.000 0.527 59 E N -0.838 119.379 120.200 0.028 0.000 2.948 59 E HA 0.330 4.680 4.350 -0.001 0.000 0.186 59 E C 1.360 178.097 176.600 0.229 0.000 0.951 59 E CA -0.493 55.983 56.400 0.127 0.000 1.308 59 E CB -0.018 29.790 29.700 0.180 0.000 1.037 59 E HN 0.303 nan 8.360 nan 0.000 0.469 60 R N 1.369 121.950 120.500 0.135 0.000 2.159 60 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 60 R C 1.466 177.988 176.300 0.370 0.000 1.131 60 R CA 1.650 57.881 56.100 0.218 0.000 0.982 60 R CB -0.026 30.268 30.300 -0.010 0.000 0.868 60 R HN 0.291 nan 8.270 nan 0.000 0.453 61 E N -0.289 120.089 120.200 0.296 0.000 2.418 61 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 61 E C 1.150 177.856 176.600 0.177 0.000 1.026 61 E CA 0.628 57.180 56.400 0.253 0.000 0.862 61 E CB 0.245 30.053 29.700 0.180 0.000 0.799 61 E HN 0.178 nan 8.360 nan 0.000 0.518 62 S N -0.179 115.606 115.700 0.142 0.000 2.548 62 S HA 0.107 4.577 4.470 -0.001 0.000 0.215 62 S C 0.130 174.533 174.600 -0.328 0.000 0.976 62 S CA 0.104 58.261 58.200 -0.071 0.000 0.908 62 S CB 0.268 63.385 63.200 -0.137 0.000 0.781 62 S HN 0.122 nan 8.310 nan 0.000 0.519 63 F N 1.740 121.721 119.950 0.052 0.000 2.542 63 F HA 0.444 4.971 4.527 -0.001 0.000 0.323 63 F C -0.580 175.328 175.800 0.181 0.000 1.411 63 F CA -0.526 57.370 58.000 -0.172 0.000 1.124 63 F CB 0.385 39.063 39.000 -0.538 0.000 1.331 63 F HN -0.096 nan 8.300 nan 0.000 0.560 64 L N 2.990 124.522 121.223 0.516 0.000 2.265 64 L HA 0.483 4.823 4.340 -0.001 0.000 0.289 64 L C -2.244 174.912 176.870 0.477 0.000 1.033 64 L CA -1.947 53.178 54.840 0.475 0.000 0.814 64 L CB 0.991 43.252 42.059 0.337 0.000 1.203 64 L HN 0.061 nan 8.230 nan 0.000 0.423 65 P HA -0.025 nan 4.420 nan 0.000 0.269 65 P C 0.467 177.812 177.300 0.074 0.000 1.215 65 P CA -0.220 62.992 63.100 0.186 0.000 0.780 65 P CB 0.877 32.560 31.700 -0.029 0.000 0.898 66 E N 1.325 121.527 120.200 0.004 0.000 2.158 66 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 66 E C 0.024 176.757 176.600 0.222 0.000 0.982 66 E CA 0.853 57.308 56.400 0.092 0.000 0.823 66 E CB 0.089 29.846 29.700 0.094 0.000 0.766 66 E HN 0.494 nan 8.360 nan 0.000 0.468 67 F N -2.817 117.148 119.950 0.025 0.000 2.708 67 F HA 0.455 4.981 4.527 -0.001 0.000 0.309 67 F C -1.746 174.087 175.800 0.055 0.000 1.120 67 F CA -1.252 56.774 58.000 0.044 0.000 0.978 67 F CB 0.975 40.002 39.000 0.045 0.000 1.283 67 F HN -0.363 nan 8.300 nan 0.000 0.439 68 V N 3.320 123.374 119.914 0.233 0.000 2.349 68 V HA 0.622 4.741 4.120 -0.001 0.000 0.284 68 V C -0.393 175.945 176.094 0.407 0.000 1.014 68 V CA -0.147 62.253 62.300 0.167 0.000 0.826 68 V CB 1.112 33.029 31.823 0.157 0.000 1.009 68 V HN 1.044 nan 8.190 nan 0.000 0.431 69 S N 3.292 119.215 115.700 0.372 0.000 2.664 69 S HA 1.041 5.511 4.470 -0.001 0.000 0.304 69 S C 0.114 174.760 174.600 0.076 0.000 1.099 69 S CA 0.053 58.437 58.200 0.306 0.000 1.003 69 S CB 2.464 65.918 63.200 0.423 0.000 1.092 69 S HN 1.589 nan 8.310 nan 0.000 0.525 70 G N 0.722 109.429 108.800 -0.156 0.000 2.347 70 G HA2 0.252 4.212 3.960 -0.001 0.000 0.224 70 G HA3 0.252 4.212 3.960 -0.001 0.000 0.224 70 G C -1.282 173.283 174.900 -0.559 0.000 1.318 70 G CA 0.154 45.103 45.100 -0.252 0.000 1.016 70 G HN 0.916 nan 8.290 nan 0.000 0.469 71 D N -1.407 118.676 120.400 -0.528 0.000 2.520 71 D HA 0.263 4.902 4.640 -0.001 0.000 0.223 71 D C 0.897 176.961 176.300 -0.394 0.000 1.186 71 D CA 0.097 53.800 54.000 -0.494 0.000 0.821 71 D CB -0.422 40.275 40.800 -0.172 0.000 1.072 71 D HN 0.896 nan 8.370 nan 0.000 0.518 72 F N 1.455 121.440 119.950 0.059 0.000 3.074 72 F HA -0.229 4.297 4.527 -0.001 0.000 0.289 72 F C 0.318 176.140 175.800 0.037 0.000 0.863 72 F CA 0.529 58.558 58.000 0.049 0.000 1.121 72 F CB -1.737 37.291 39.000 0.047 0.000 1.169 72 F HN 0.160 nan 8.300 nan 0.000 0.570 73 D N -1.324 119.152 120.400 0.126 0.000 2.525 73 D HA 0.280 4.920 4.640 -0.001 0.000 0.229 73 D C 0.885 177.232 176.300 0.078 0.000 1.202 73 D CA 0.607 54.658 54.000 0.086 0.000 0.828 73 D CB 0.805 41.635 40.800 0.049 0.000 1.008 73 D HN 0.204 nan 8.370 nan 0.000 0.493 74 S N -0.689 115.075 115.700 0.107 0.000 3.050 74 S HA 0.177 4.646 4.470 -0.001 0.000 0.261 74 S C 0.539 175.192 174.600 0.089 0.000 1.057 74 S CA -0.461 57.790 58.200 0.085 0.000 1.012 74 S CB 0.185 63.433 63.200 0.081 0.000 0.919 74 S HN 0.459 nan 8.310 nan 0.000 0.429 75 I N 2.817 123.475 120.570 0.147 0.000 2.471 75 I HA 0.413 4.582 4.170 -0.001 0.000 0.286 75 I C -0.048 176.099 176.117 0.050 0.000 1.079 75 I CA -0.509 60.859 61.300 0.114 0.000 1.398 75 I CB 0.528 38.641 38.000 0.189 0.000 1.403 75 I HN 0.041 nan 8.210 nan 0.000 0.530 76 R N 5.769 126.263 120.500 -0.010 0.000 2.679 76 R HA 0.136 4.475 4.340 -0.001 0.000 0.268 76 R C -1.633 174.623 176.300 -0.075 0.000 1.044 76 R CA -1.038 55.034 56.100 -0.047 0.000 1.105 76 R CB -0.093 30.158 30.300 -0.080 0.000 0.989 76 R HN 0.520 nan 8.270 nan 0.000 0.447 77 P HA -0.291 nan 4.420 nan 0.000 0.215 77 P C 1.178 178.413 177.300 -0.109 0.000 1.163 77 P CA 1.483 64.539 63.100 -0.074 0.000 0.894 77 P CB 0.048 31.717 31.700 -0.051 0.000 0.791 78 E N -0.115 120.006 120.200 -0.132 0.000 2.153 78 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 78 E C 1.847 178.258 176.600 -0.315 0.000 0.988 78 E CA 1.444 57.739 56.400 -0.175 0.000 0.811 78 E CB -1.319 28.285 29.700 -0.160 0.000 0.746 78 E HN 0.104 nan 8.360 nan 0.000 0.466 79 V N 1.945 121.611 119.914 -0.412 0.000 2.453 79 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 79 V C 2.719 178.694 176.094 -0.198 0.000 1.048 79 V CA 2.023 63.983 62.300 -0.565 0.000 1.049 79 V CB -0.691 30.877 31.823 -0.426 0.000 0.672 79 V HN 0.286 nan 8.190 nan 0.000 0.457 80 K N 0.337 120.671 120.400 -0.109 0.000 2.097 80 K HA -0.248 4.071 4.320 -0.001 0.000 0.206 80 K C 2.145 178.706 176.600 -0.066 0.000 1.049 80 K CA 1.954 58.198 56.287 -0.072 0.000 0.933 80 K CB -0.068 32.327 32.500 -0.176 0.000 0.717 80 K HN 0.571 nan 8.250 nan 0.000 0.442 81 E N -0.399 119.747 120.200 -0.090 0.000 2.007 81 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 81 E C 1.945 178.520 176.600 -0.043 0.000 0.999 81 E CA 1.454 57.816 56.400 -0.064 0.000 0.811 81 E CB -0.345 29.320 29.700 -0.058 0.000 0.762 81 E HN 0.380 nan 8.360 nan 0.000 0.450 82 Y N 0.304 120.486 120.300 -0.197 0.000 2.040 82 Y HA -0.358 4.192 4.550 -0.001 0.000 0.275 82 Y C 1.958 177.790 175.900 -0.113 0.000 1.171 82 Y CA 2.356 60.335 58.100 -0.203 0.000 1.123 82 Y CB -0.744 37.496 38.460 -0.367 0.000 0.963 82 Y HN 0.226 nan 8.280 nan 0.000 0.493 83 Y N -0.895 119.399 120.300 -0.010 0.000 2.333 83 Y HA -0.222 4.327 4.550 -0.001 0.000 0.290 83 Y C 2.511 178.361 175.900 -0.084 0.000 1.144 83 Y CA 1.194 59.262 58.100 -0.053 0.000 1.228 83 Y CB -0.369 38.151 38.460 0.100 0.000 0.985 83 Y HN 0.122 nan 8.280 nan 0.000 0.542 84 T N 0.094 114.680 114.554 0.054 0.000 2.857 84 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 84 T C 1.790 176.472 174.700 -0.029 0.000 1.048 84 T CA 1.493 63.600 62.100 0.013 0.000 1.139 84 T CB -0.135 68.722 68.868 -0.020 0.000 0.874 84 T HN 0.453 nan 8.240 nan 0.000 0.455 85 K N 0.710 121.061 120.400 -0.083 0.000 2.228 85 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 85 K C 1.765 178.297 176.600 -0.114 0.000 1.051 85 K CA 0.823 57.056 56.287 -0.091 0.000 0.960 85 K CB 0.088 32.532 32.500 -0.094 0.000 0.743 85 K HN -0.041 nan 8.250 nan 0.000 0.458 86 K N 0.287 120.577 120.400 -0.184 0.000 2.487 86 K HA 0.076 4.395 4.320 -0.001 0.000 0.192 86 K C 0.913 177.496 176.600 -0.029 0.000 1.027 86 K CA 0.818 57.016 56.287 -0.148 0.000 1.054 86 K CB 0.647 32.981 32.500 -0.275 0.000 0.824 86 K HN 0.598 nan 8.250 nan 0.000 0.510 87 G N 0.621 109.419 108.800 -0.004 0.000 2.195 87 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.224 87 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.224 87 G C 0.389 175.328 174.900 0.065 0.000 0.990 87 G CA -0.091 45.028 45.100 0.030 0.000 0.639 87 G HN 0.260 nan 8.290 nan 0.000 0.514 88 C N 1.289 120.645 119.300 0.093 0.000 2.642 88 C HA 0.426 4.886 4.460 -0.001 0.000 0.420 88 C C 0.851 175.915 174.990 0.124 0.000 1.349 88 C CA 0.144 59.235 59.018 0.122 0.000 1.821 88 C CB 0.446 28.273 27.740 0.145 0.000 2.637 88 C HN 0.548 nan 8.230 nan 0.000 0.605 89 D N 2.455 122.949 120.400 0.157 0.000 2.336 89 D HA 0.240 4.880 4.640 -0.001 0.000 0.249 89 D C -0.491 175.943 176.300 0.224 0.000 1.213 89 D CA -0.102 53.998 54.000 0.166 0.000 0.870 89 D CB 0.322 41.221 40.800 0.166 0.000 1.076 89 D HN 0.282 nan 8.370 nan 0.000 0.483 90 L N 5.968 127.300 121.223 0.182 0.000 2.268 90 L HA 0.363 4.703 4.340 -0.001 0.000 0.289 90 L C -0.132 176.928 176.870 0.317 0.000 1.064 90 L CA -0.354 54.637 54.840 0.252 0.000 0.824 90 L CB 0.528 42.636 42.059 0.082 0.000 1.202 90 L HN 0.485 nan 8.230 nan 0.000 0.433 91 I N 2.017 122.817 120.570 0.383 0.000 2.339 91 I HA 0.184 4.353 4.170 -0.001 0.000 0.290 91 I C 0.669 176.927 176.117 0.234 0.000 0.994 91 I CA -0.243 61.209 61.300 0.254 0.000 1.191 91 I CB 1.929 39.997 38.000 0.112 0.000 1.343 91 I HN 0.486 nan 8.210 nan 0.000 0.458 92 S N 4.105 119.924 115.700 0.199 0.000 2.523 92 S HA 0.400 4.870 4.470 -0.001 0.000 0.275 92 S C 0.179 174.749 174.600 -0.050 0.000 1.281 92 S CA -0.390 57.824 58.200 0.022 0.000 1.050 92 S CB 0.357 63.672 63.200 0.191 0.000 0.937 92 S HN 0.719 nan 8.310 nan 0.000 0.492 93 T N 3.834 118.302 114.554 -0.143 0.000 3.317 93 T HA 0.423 4.772 4.350 -0.001 0.000 0.361 93 T C -2.396 172.267 174.700 -0.063 0.000 1.499 93 T CA -1.400 60.658 62.100 -0.070 0.000 1.529 93 T CB 1.103 69.942 68.868 -0.048 0.000 0.997 93 T HN 0.280 nan 8.240 nan 0.000 0.624 94 P HA -0.116 nan 4.420 nan 0.000 0.216 94 P C 0.617 177.919 177.300 0.002 0.000 1.153 94 P CA 0.917 64.009 63.100 -0.014 0.000 0.858 94 P CB -0.064 31.638 31.700 0.005 0.000 0.789 95 D N 0.410 120.823 120.400 0.022 0.000 3.434 95 D HA -0.160 4.480 4.640 -0.001 0.000 0.215 95 D C 0.635 176.953 176.300 0.029 0.000 1.157 95 D CA 0.690 54.719 54.000 0.048 0.000 0.785 95 D CB 0.239 41.109 40.800 0.117 0.000 1.164 95 D HN 0.086 nan 8.370 nan 0.000 0.580 96 Q N 2.534 122.333 119.800 -0.001 0.000 2.280 96 Q HA 0.019 4.359 4.340 -0.001 0.000 0.202 96 Q C 0.143 176.101 176.000 -0.071 0.000 0.903 96 Q CA 0.198 55.987 55.803 -0.023 0.000 0.948 96 Q CB 0.566 29.292 28.738 -0.020 0.000 1.058 96 Q HN 0.487 nan 8.270 nan 0.000 0.493 97 D N -0.829 119.492 120.400 -0.132 0.000 2.407 97 D HA 0.061 4.701 4.640 -0.001 0.000 0.208 97 D C -0.129 175.804 176.300 -0.612 0.000 1.083 97 D CA 0.365 54.161 54.000 -0.340 0.000 0.844 97 D CB 0.611 41.168 40.800 -0.405 0.000 0.967 97 D HN 0.143 nan 8.370 nan 0.000 0.506 98 H N -0.598 118.467 119.070 -0.008 0.000 2.806 98 H HA 0.266 4.822 4.556 -0.001 0.000 0.367 98 H C 0.228 175.561 175.328 0.007 0.000 1.136 98 H CA -0.503 55.542 56.048 -0.005 0.000 1.178 98 H CB 1.579 31.334 29.762 -0.011 0.000 1.718 98 H HN -0.103 nan 8.280 nan 0.000 0.540 99 T N -1.009 113.629 114.554 0.141 0.000 2.813 99 T HA 0.012 4.362 4.350 -0.001 0.000 0.297 99 T C 0.955 175.733 174.700 0.131 0.000 1.036 99 T CA -0.519 61.653 62.100 0.119 0.000 1.044 99 T CB 0.961 69.916 68.868 0.145 0.000 0.993 99 T HN 0.399 nan 8.240 nan 0.000 0.535 100 D N -0.259 120.213 120.400 0.122 0.000 2.219 100 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 100 D C 1.433 177.857 176.300 0.207 0.000 0.970 100 D CA 0.857 54.926 54.000 0.115 0.000 0.851 100 D CB -0.214 40.631 40.800 0.074 0.000 0.943 100 D HN 0.685 nan 8.370 nan 0.000 0.488 101 F N 1.576 121.555 119.950 0.048 0.000 2.075 101 F HA -0.261 4.266 4.527 -0.001 0.000 0.297 101 F C 2.316 178.154 175.800 0.063 0.000 1.113 101 F CA 1.221 59.254 58.000 0.056 0.000 1.218 101 F CB -0.003 39.028 39.000 0.051 0.000 0.984 101 F HN -0.114 nan 8.300 nan 0.000 0.472 102 T N 0.600 115.130 114.554 -0.041 0.000 2.652 102 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 102 T C 1.667 176.325 174.700 -0.070 0.000 1.039 102 T CA 1.918 63.910 62.100 -0.180 0.000 1.153 102 T CB -0.302 68.513 68.868 -0.087 0.000 0.863 102 T HN 0.162 nan 8.240 nan 0.000 0.428 103 K N 0.253 120.658 120.400 0.008 0.000 2.152 103 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 103 K C 2.563 179.202 176.600 0.065 0.000 1.048 103 K CA 0.915 57.210 56.287 0.013 0.000 0.933 103 K CB -0.567 31.952 32.500 0.031 0.000 0.721 103 K HN 0.346 nan 8.250 nan 0.000 0.447 104 C N 0.651 120.036 119.300 0.142 0.000 2.440 104 C HA -0.015 4.445 4.460 -0.001 0.000 0.278 104 C C 2.235 177.370 174.990 0.241 0.000 1.295 104 C CA 0.505 59.676 59.018 0.255 0.000 1.738 104 C CB -0.878 27.038 27.740 0.293 0.000 1.987 104 C HN 0.429 nan 8.230 nan 0.000 0.492 105 L N 0.150 121.451 121.223 0.130 0.000 2.093 105 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 105 L C 2.845 179.740 176.870 0.042 0.000 1.085 105 L CA 1.516 56.404 54.840 0.079 0.000 0.755 105 L CB -0.732 41.297 42.059 -0.050 0.000 0.904 105 L HN 0.458 nan 8.230 nan 0.000 0.435 106 Q N -0.691 119.110 119.800 0.001 0.000 2.084 106 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 106 Q C 2.337 178.315 176.000 -0.036 0.000 0.978 106 Q CA 1.417 57.202 55.803 -0.030 0.000 0.844 106 Q CB -0.119 28.583 28.738 -0.059 0.000 0.898 106 Q HN 0.358 nan 8.270 nan 0.000 0.426 107 V N 0.888 120.780 119.914 -0.036 0.000 2.358 107 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 107 V C 2.133 178.118 176.094 -0.181 0.000 1.047 107 V CA 1.266 63.463 62.300 -0.171 0.000 1.035 107 V CB -0.470 31.176 31.823 -0.295 0.000 0.658 107 V HN 0.302 nan 8.190 nan 0.000 0.452 108 L N 0.320 121.578 121.223 0.058 0.000 2.017 108 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 108 L C 2.481 179.386 176.870 0.059 0.000 1.073 108 L CA 2.283 57.223 54.840 0.168 0.000 0.745 108 L CB -0.881 41.348 42.059 0.283 0.000 0.894 108 L HN 0.362 nan 8.230 nan 0.000 0.432 109 Q N 0.006 119.828 119.800 0.035 0.000 2.096 109 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 109 Q C 2.494 178.487 176.000 -0.011 0.000 0.982 109 Q CA 1.974 57.785 55.803 0.014 0.000 0.850 109 Q CB -0.418 28.322 28.738 0.003 0.000 0.901 109 Q HN 0.480 nan 8.270 nan 0.000 0.422 110 R N -0.230 120.246 120.500 -0.040 0.000 2.081 110 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 110 R C 2.092 178.357 176.300 -0.059 0.000 1.131 110 R CA 1.598 57.664 56.100 -0.055 0.000 0.960 110 R CB -0.031 30.220 30.300 -0.081 0.000 0.856 110 R HN 0.217 nan 8.270 nan 0.000 0.436 111 K N 0.066 120.418 120.400 -0.081 0.000 2.211 111 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 111 K C 2.035 178.625 176.600 -0.017 0.000 1.050 111 K CA 0.923 57.172 56.287 -0.064 0.000 0.945 111 K CB 0.012 32.460 32.500 -0.086 0.000 0.732 111 K HN 0.255 nan 8.250 nan 0.000 0.451 112 I N 1.467 122.036 120.570 -0.001 0.000 2.163 112 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 112 I C 2.206 178.322 176.117 -0.001 0.000 1.081 112 I CA 1.424 62.730 61.300 0.009 0.000 1.353 112 I CB -0.298 37.715 38.000 0.021 0.000 1.054 112 I HN 0.212 nan 8.210 nan 0.000 0.407 113 E N 0.901 121.097 120.200 -0.005 0.000 2.072 113 E HA -0.287 4.063 4.350 -0.001 0.000 0.191 113 E C 1.930 178.523 176.600 -0.011 0.000 0.985 113 E CA 1.204 57.600 56.400 -0.007 0.000 0.801 113 E CB -0.464 29.231 29.700 -0.008 0.000 0.750 113 E HN 0.530 nan 8.360 nan 0.000 0.452 114 E N 1.614 121.804 120.200 -0.018 0.000 2.333 114 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 114 E C 1.200 177.791 176.600 -0.016 0.000 1.007 114 E CA 0.852 57.240 56.400 -0.020 0.000 0.845 114 E CB 0.121 29.802 29.700 -0.032 0.000 0.766 114 E HN 0.100 nan 8.360 nan 0.000 0.507 115 K N 0.446 120.839 120.400 -0.012 0.000 2.455 115 K HA 0.073 4.393 4.320 -0.001 0.000 0.206 115 K C -0.607 175.988 176.600 -0.008 0.000 1.027 115 K CA -0.082 56.200 56.287 -0.009 0.000 1.113 115 K CB 0.705 33.200 32.500 -0.007 0.000 0.850 115 K HN 0.051 nan 8.250 nan 0.000 0.503 116 E N 1.079 121.275 120.200 -0.007 0.000 2.165 116 E HA -0.215 4.135 4.350 -0.001 0.000 0.203 116 E C -0.833 175.764 176.600 -0.005 0.000 1.335 116 E CA 0.778 57.174 56.400 -0.005 0.000 0.708 116 E CB -1.655 28.041 29.700 -0.005 0.000 1.105 116 E HN 0.203 nan 8.360 nan 0.000 0.346 117 L N -1.980 119.241 121.223 -0.004 0.000 2.371 117 L HA 0.744 5.083 4.340 -0.001 0.000 0.262 117 L C -0.349 176.522 176.870 0.002 0.000 1.006 117 L CA -1.007 53.830 54.840 -0.005 0.000 0.818 117 L CB 1.598 43.650 42.059 -0.012 0.000 1.354 117 L HN -0.059 nan 8.230 nan 0.000 0.415 118 Q N 0.481 120.283 119.800 0.004 0.000 2.397 118 Q HA 0.861 5.200 4.340 -0.001 0.000 0.275 118 Q C -1.551 174.461 176.000 0.021 0.000 1.090 118 Q CA -0.655 55.157 55.803 0.015 0.000 0.809 118 Q CB 2.670 31.419 28.738 0.019 0.000 1.362 118 Q HN 0.629 nan 8.270 nan 0.000 0.431 119 V N 2.255 122.192 119.914 0.037 0.000 2.881 119 V HA 0.368 4.487 4.120 -0.001 0.000 0.316 119 V C -0.215 175.928 176.094 0.082 0.000 1.070 119 V CA -0.527 61.808 62.300 0.058 0.000 0.976 119 V CB 1.891 33.757 31.823 0.071 0.000 1.038 119 V HN 0.909 nan 8.190 nan 0.000 0.446 120 D N 0.424 120.892 120.400 0.113 0.000 2.355 120 D HA 0.208 4.847 4.640 -0.001 0.000 0.206 120 D C 0.062 176.472 176.300 0.183 0.000 1.010 120 D CA 1.012 55.095 54.000 0.138 0.000 0.875 120 D CB 1.686 42.569 40.800 0.139 0.000 0.966 120 D HN 0.263 nan 8.370 nan 0.000 0.512 121 V N 0.487 120.517 119.914 0.192 0.000 3.177 121 V HA 0.312 4.432 4.120 -0.001 0.000 0.287 121 V C -1.875 174.339 176.094 0.201 0.000 1.465 121 V CA -0.805 61.618 62.300 0.206 0.000 1.020 121 V CB 2.532 34.516 31.823 0.269 0.000 1.152 121 V HN -0.159 nan 8.190 nan 0.000 0.448 122 I N 5.332 126.006 120.570 0.174 0.000 2.354 122 I HA 0.452 4.622 4.170 -0.001 0.000 0.286 122 I C -0.480 175.740 176.117 0.172 0.000 1.007 122 I CA -0.833 60.574 61.300 0.178 0.000 1.167 122 I CB 1.799 39.895 38.000 0.161 0.000 1.320 122 I HN 0.345 nan 8.210 nan 0.000 0.458 123 V N 5.592 125.603 119.914 0.161 0.000 2.385 123 V HA 0.257 4.376 4.120 -0.001 0.000 0.269 123 V C 0.341 176.507 176.094 0.119 0.000 1.043 123 V CA -0.276 62.085 62.300 0.102 0.000 0.906 123 V CB 1.028 32.849 31.823 -0.003 0.000 0.995 123 V HN 0.686 nan 8.190 nan 0.000 0.467 124 T N 7.007 121.628 114.554 0.112 0.000 2.767 124 T HA 0.601 4.950 4.350 -0.001 0.000 0.284 124 T C -0.224 174.478 174.700 0.003 0.000 0.973 124 T CA -0.331 61.802 62.100 0.055 0.000 0.996 124 T CB 0.881 69.774 68.868 0.042 0.000 0.927 124 T HN 0.352 nan 8.240 nan 0.000 0.456 125 L N 3.280 124.493 121.223 -0.017 0.000 2.282 125 L HA 0.690 5.030 4.340 -0.001 0.000 0.288 125 L C 0.980 177.793 176.870 -0.094 0.000 1.033 125 L CA -0.407 54.422 54.840 -0.018 0.000 0.807 125 L CB 0.865 42.948 42.059 0.039 0.000 1.209 125 L HN 0.993 nan 8.230 nan 0.000 0.423 126 G N 1.689 110.435 108.800 -0.090 0.000 2.710 126 G HA2 0.219 4.178 3.960 -0.001 0.000 0.668 126 G HA3 0.219 4.178 3.960 -0.001 0.000 0.668 126 G C 0.398 175.205 174.900 -0.156 0.000 1.320 126 G CA -0.277 44.747 45.100 -0.126 0.000 0.860 126 G HN 1.289 nan 8.290 nan 0.000 0.538 127 G N -2.156 106.560 108.800 -0.141 0.000 2.176 127 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.232 127 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.232 127 G C 0.977 175.839 174.900 -0.064 0.000 0.986 127 G CA 0.773 45.793 45.100 -0.134 0.000 0.643 127 G HN 1.560 nan 8.290 nan 0.000 0.522 128 L N 0.424 121.623 121.223 -0.040 0.000 2.766 128 L HA 0.513 4.853 4.340 -0.001 0.000 0.242 128 L C 1.397 178.265 176.870 -0.004 0.000 1.136 128 L CA 0.462 55.296 54.840 -0.009 0.000 0.933 128 L CB 0.537 42.612 42.059 0.027 0.000 1.241 128 L HN 0.363 nan 8.230 nan 0.000 0.522 129 G N -1.191 107.600 108.800 -0.015 0.000 3.013 129 G HA2 0.636 4.595 3.960 -0.001 0.000 0.278 129 G HA3 0.636 4.595 3.960 -0.001 0.000 0.278 129 G C 0.002 174.901 174.900 -0.000 0.000 1.353 129 G CA -0.029 45.071 45.100 0.000 0.000 1.043 129 G HN 0.172 nan 8.290 nan 0.000 0.523 130 G N -0.527 108.283 108.800 0.017 0.000 2.562 130 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.250 130 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.250 130 G C 0.253 175.182 174.900 0.048 0.000 1.269 130 G CA 0.051 45.167 45.100 0.026 0.000 0.919 130 G HN 0.846 nan 8.290 nan 0.000 0.574 131 R N -0.425 120.103 120.500 0.047 0.000 2.474 131 R HA 0.070 4.409 4.340 -0.001 0.000 0.290 131 R C 1.322 177.671 176.300 0.082 0.000 0.918 131 R CA 0.673 56.816 56.100 0.070 0.000 1.130 131 R CB -0.096 30.234 30.300 0.049 0.000 0.881 131 R HN 0.494 nan 8.270 nan 0.000 0.416 132 F N 3.719 123.669 119.950 0.000 0.000 2.146 132 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 132 F C 2.175 177.974 175.800 -0.002 0.000 1.096 132 F CA 2.227 60.225 58.000 -0.003 0.000 1.275 132 F CB -0.058 38.936 39.000 -0.010 0.000 1.008 132 F HN 0.695 nan 8.300 nan 0.000 0.480 133 D N -0.556 119.884 120.400 0.067 0.000 2.178 133 D HA -0.217 4.423 4.640 -0.001 0.000 0.201 133 D C 1.636 177.882 176.300 -0.090 0.000 0.980 133 D CA 1.160 55.149 54.000 -0.020 0.000 0.842 133 D CB -0.704 40.129 40.800 0.055 0.000 0.948 133 D HN 0.374 nan 8.370 nan 0.000 0.472 134 Q N 0.157 119.921 119.800 -0.060 0.000 2.172 134 Q HA 0.062 4.401 4.340 -0.001 0.000 0.200 134 Q C 2.714 178.668 176.000 -0.077 0.000 0.964 134 Q CA 0.334 56.113 55.803 -0.040 0.000 0.855 134 Q CB 0.056 28.788 28.738 -0.010 0.000 0.918 134 Q HN 0.493 nan 8.270 nan 0.000 0.444 135 I N 0.399 120.871 120.570 -0.163 0.000 2.179 135 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 135 I C 2.235 178.232 176.117 -0.200 0.000 1.088 135 I CA 0.912 62.102 61.300 -0.184 0.000 1.357 135 I CB -0.274 37.559 38.000 -0.279 0.000 1.051 135 I HN 0.185 nan 8.210 nan 0.000 0.409 136 M N 0.447 119.845 119.600 -0.337 0.000 2.175 136 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 136 M C 2.633 178.871 176.300 -0.105 0.000 1.063 136 M CA 1.781 56.927 55.300 -0.258 0.000 1.119 136 M CB -1.382 31.024 32.600 -0.323 0.000 1.377 136 M HN 0.294 nan 8.290 nan 0.000 0.415 137 A N -0.021 122.760 122.820 -0.065 0.000 1.908 137 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 137 A C 2.511 180.156 177.584 0.102 0.000 1.181 137 A CA 2.226 54.271 52.037 0.013 0.000 0.627 137 A CB -0.863 18.159 19.000 0.036 0.000 0.818 137 A HN 0.487 nan 8.150 nan 0.000 0.445 138 S N -0.452 115.332 115.700 0.139 0.000 2.370 138 S HA -0.147 4.323 4.470 -0.001 0.000 0.226 138 S C 1.893 176.647 174.600 0.257 0.000 1.033 138 S CA 1.481 59.860 58.200 0.299 0.000 1.011 138 S CB -0.523 62.785 63.200 0.180 0.000 0.852 138 S HN 0.359 nan 8.310 nan 0.000 0.457 139 V N 2.558 122.560 119.914 0.147 0.000 2.343 139 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 139 V C 2.252 178.486 176.094 0.233 0.000 1.051 139 V CA 1.961 64.369 62.300 0.179 0.000 1.036 139 V CB -0.853 31.034 31.823 0.107 0.000 0.654 139 V HN 0.463 nan 8.190 nan 0.000 0.451 140 N N -0.138 118.617 118.700 0.091 0.000 2.381 140 N HA -0.140 4.599 4.740 -0.001 0.000 0.182 140 N C 1.715 177.299 175.510 0.124 0.000 1.025 140 N CA 1.642 54.709 53.050 0.027 0.000 0.888 140 N CB -0.175 38.264 38.487 -0.080 0.000 0.965 140 N HN 0.433 nan 8.380 nan 0.000 0.438 141 T N 0.454 115.061 114.554 0.089 0.000 2.821 141 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 141 T C 1.731 176.418 174.700 -0.023 0.000 1.046 141 T CA 0.628 62.693 62.100 -0.058 0.000 1.139 141 T CB -0.146 68.511 68.868 -0.352 0.000 0.871 141 T HN 0.204 nan 8.240 nan 0.000 0.454 142 L N -0.223 121.060 121.223 0.099 0.000 2.187 142 L HA -0.072 4.267 4.340 -0.001 0.000 0.213 142 L C 2.122 179.010 176.870 0.030 0.000 1.100 142 L CA 1.181 56.063 54.840 0.069 0.000 0.765 142 L CB -0.539 41.583 42.059 0.106 0.000 0.904 142 L HN 0.247 nan 8.230 nan 0.000 0.437 143 F N 0.217 120.147 119.950 -0.034 0.000 2.149 143 F HA -0.154 4.372 4.527 -0.001 0.000 0.294 143 F C 2.719 178.509 175.800 -0.015 0.000 1.095 143 F CA 1.160 59.145 58.000 -0.026 0.000 1.276 143 F CB -0.452 38.547 39.000 -0.002 0.000 1.023 143 F HN 0.049 nan 8.300 nan 0.000 0.480 144 Q N -0.101 119.818 119.800 0.199 0.000 2.167 144 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 144 Q C 2.432 178.462 176.000 0.049 0.000 0.970 144 Q CA 1.054 56.939 55.803 0.136 0.000 0.855 144 Q CB -0.499 28.284 28.738 0.074 0.000 0.911 144 Q HN 0.401 nan 8.270 nan 0.000 0.438 145 A N 0.972 123.778 122.820 -0.023 0.000 1.997 145 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 145 A C 2.199 179.737 177.584 -0.076 0.000 1.172 145 A CA 1.957 53.954 52.037 -0.066 0.000 0.645 145 A CB -1.015 17.937 19.000 -0.080 0.000 0.813 145 A HN 0.330 nan 8.150 nan 0.000 0.454 146 T N -0.914 113.561 114.554 -0.131 0.000 2.897 146 T HA -0.124 4.225 4.350 -0.001 0.000 0.271 146 T C 1.384 175.909 174.700 -0.293 0.000 1.084 146 T CA 1.535 63.491 62.100 -0.241 0.000 1.123 146 T CB -0.371 68.287 68.868 -0.351 0.000 0.865 146 T HN 0.674 nan 8.240 nan 0.000 0.496 147 H N -0.891 118.161 119.070 -0.030 0.000 2.586 147 H HA 0.378 4.933 4.556 -0.001 0.000 0.273 147 H C 1.715 177.020 175.328 -0.037 0.000 0.997 147 H CA 0.109 56.141 56.048 -0.026 0.000 1.177 147 H CB 0.501 30.252 29.762 -0.019 0.000 1.471 147 H HN 0.379 nan 8.280 nan 0.000 0.538 148 I N -0.564 120.029 120.570 0.039 0.000 3.172 148 I HA 0.002 4.172 4.170 -0.001 0.000 0.278 148 I C 0.671 176.785 176.117 -0.006 0.000 1.174 148 I CA 0.577 61.878 61.300 0.002 0.000 1.445 148 I CB 0.883 38.864 38.000 -0.032 0.000 1.175 148 I HN -0.028 nan 8.210 nan 0.000 0.447 149 T N 0.332 114.878 114.554 -0.014 0.000 2.885 149 T HA 0.322 4.672 4.350 -0.001 0.000 0.322 149 T C -2.329 172.359 174.700 -0.020 0.000 1.387 149 T CA -1.156 60.939 62.100 -0.008 0.000 1.041 149 T CB 2.026 70.897 68.868 0.005 0.000 1.287 149 T HN -0.159 nan 8.240 nan 0.000 0.491 150 P HA 0.209 nan 4.420 nan 0.000 0.251 150 P C 0.201 177.496 177.300 -0.009 0.000 1.223 150 P CA 0.074 63.164 63.100 -0.017 0.000 0.796 150 P CB 0.137 31.835 31.700 -0.003 0.000 1.068 151 V N 3.065 122.983 119.914 0.008 0.000 2.488 151 V HA 0.175 4.294 4.120 -0.001 0.000 0.277 151 V C -2.079 174.026 176.094 0.019 0.000 1.046 151 V CA -1.593 60.723 62.300 0.026 0.000 0.986 151 V CB 0.210 32.064 31.823 0.051 0.000 0.989 151 V HN 0.011 nan 8.190 nan 0.000 0.475 152 P HA 0.206 nan 4.420 nan 0.000 0.266 152 P C -0.606 176.733 177.300 0.065 0.000 1.195 152 P CA 0.313 63.397 63.100 -0.027 0.000 0.768 152 P CB 0.398 31.926 31.700 -0.286 0.000 0.838 153 I N 3.884 124.535 120.570 0.135 0.000 2.466 153 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 153 I C 0.257 176.535 176.117 0.269 0.000 1.026 153 I CA -0.936 60.474 61.300 0.184 0.000 1.078 153 I CB 1.420 39.517 38.000 0.161 0.000 1.249 153 I HN 0.237 nan 8.210 nan 0.000 0.429 154 I N 4.229 124.942 120.570 0.239 0.000 2.603 154 I HA 0.665 4.835 4.170 -0.001 0.000 0.300 154 I C -1.112 175.129 176.117 0.206 0.000 1.017 154 I CA -0.793 60.657 61.300 0.250 0.000 1.098 154 I CB 2.330 40.444 38.000 0.191 0.000 1.279 154 I HN 0.410 nan 8.210 nan 0.000 0.437 155 I N 5.722 126.410 120.570 0.197 0.000 2.406 155 I HA 0.510 4.680 4.170 -0.001 0.000 0.290 155 I C -0.615 175.559 176.117 0.096 0.000 0.999 155 I CA -0.536 60.843 61.300 0.131 0.000 1.124 155 I CB 2.071 40.153 38.000 0.136 0.000 1.289 155 I HN 0.488 nan 8.210 nan 0.000 0.441 156 I N 5.628 126.232 120.570 0.055 0.000 2.545 156 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 156 I C -0.731 175.403 176.117 0.028 0.000 1.040 156 I CA -0.496 60.832 61.300 0.048 0.000 1.068 156 I CB 2.265 40.290 38.000 0.043 0.000 1.251 156 I HN 0.570 nan 8.210 nan 0.000 0.424 157 Q N 5.776 125.598 119.800 0.037 0.000 2.378 157 Q HA 0.252 4.591 4.340 -0.001 0.000 0.262 157 Q C -0.262 175.765 176.000 0.045 0.000 0.978 157 Q CA -0.527 55.290 55.803 0.023 0.000 0.918 157 Q CB 2.300 31.039 28.738 0.001 0.000 1.415 157 Q HN 0.677 nan 8.270 nan 0.000 0.409 158 K N 1.302 121.725 120.400 0.039 0.000 1.902 158 K HA -0.277 4.042 4.320 -0.001 0.000 0.144 158 K C -0.523 176.117 176.600 0.066 0.000 0.912 158 K CA 2.540 58.858 56.287 0.052 0.000 0.315 158 K CB -0.972 31.562 32.500 0.057 0.000 0.723 158 K HN 0.826 nan 8.250 nan 0.000 0.785 159 D N 0.388 120.849 120.400 0.102 0.000 2.462 159 D HA 0.199 4.839 4.640 -0.001 0.000 0.221 159 D C -0.592 175.787 176.300 0.131 0.000 1.173 159 D CA 0.175 54.241 54.000 0.109 0.000 0.831 159 D CB 0.839 41.733 40.800 0.157 0.000 1.001 159 D HN 0.180 nan 8.370 nan 0.000 0.499 160 S N 0.630 116.420 115.700 0.149 0.000 2.566 160 S HA 0.689 5.159 4.470 -0.001 0.000 0.298 160 S C -0.498 174.156 174.600 0.091 0.000 1.083 160 S CA -0.737 57.572 58.200 0.181 0.000 0.978 160 S CB 2.677 66.068 63.200 0.319 0.000 1.073 160 S HN 0.203 nan 8.310 nan 0.000 0.491 161 L N 3.243 124.505 121.223 0.065 0.000 2.455 161 L HA 0.774 5.113 4.340 -0.001 0.000 0.264 161 L C -1.641 175.301 176.870 0.120 0.000 0.968 161 L CA -0.844 54.046 54.840 0.083 0.000 0.827 161 L CB 1.301 43.398 42.059 0.063 0.000 1.317 161 L HN 0.869 nan 8.230 nan 0.000 0.407 162 I N 1.508 122.186 120.570 0.180 0.000 2.689 162 I HA 0.654 4.823 4.170 -0.001 0.000 0.299 162 I C -1.967 174.366 176.117 0.360 0.000 1.059 162 I CA -0.765 60.669 61.300 0.222 0.000 1.055 162 I CB 2.237 40.345 38.000 0.179 0.000 1.243 162 I HN 0.731 nan 8.210 nan 0.000 0.425 163 Y N 5.614 126.052 120.300 0.229 0.000 2.358 163 Y HA 0.544 5.093 4.550 -0.001 0.000 0.324 163 Y C -2.075 173.896 175.900 0.118 0.000 1.123 163 Y CA -1.270 56.949 58.100 0.198 0.000 1.067 163 Y CB 1.791 40.440 38.460 0.316 0.000 1.230 163 Y HN 0.774 nan 8.280 nan 0.000 0.429 164 L N 6.962 127.978 121.223 -0.345 0.000 2.313 164 L HA 0.452 4.792 4.340 -0.001 0.000 0.282 164 L C -1.186 175.194 176.870 -0.816 0.000 1.092 164 L CA 0.035 54.596 54.840 -0.466 0.000 0.831 164 L CB 0.233 42.048 42.059 -0.407 0.000 1.159 164 L HN 0.669 nan 8.230 nan 0.000 0.442 165 L N 5.923 126.760 121.223 -0.644 0.000 2.261 165 L HA 0.338 4.677 4.340 -0.001 0.000 0.289 165 L C 0.290 176.915 176.870 -0.410 0.000 1.059 165 L CA -0.607 53.769 54.840 -0.773 0.000 0.816 165 L CB 0.644 42.252 42.059 -0.752 0.000 1.191 165 L HN 0.590 nan 8.230 nan 0.000 0.431 166 Q N 3.599 123.236 119.800 -0.272 0.000 2.443 166 Q HA 0.286 4.625 4.340 -0.001 0.000 0.232 166 Q C -2.144 173.906 176.000 0.084 0.000 1.026 166 Q CA -1.944 53.791 55.803 -0.114 0.000 0.924 166 Q CB 0.126 28.777 28.738 -0.146 0.000 1.256 166 Q HN 0.295 nan 8.270 nan 0.000 0.519 167 P HA 0.126 nan 4.420 nan 0.000 0.264 167 P C -0.062 177.288 177.300 0.083 0.000 1.183 167 P CA 1.033 64.168 63.100 0.059 0.000 0.763 167 P CB 0.332 32.048 31.700 0.027 0.000 0.807 168 G N 1.797 110.639 108.800 0.070 0.000 2.298 168 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.309 168 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.309 168 G C -1.580 173.325 174.900 0.008 0.000 1.279 168 G CA -0.851 44.263 45.100 0.024 0.000 1.042 168 G HN 0.446 nan 8.290 nan 0.000 0.480 169 K N 0.583 120.930 120.400 -0.088 0.000 2.164 169 K HA 0.662 4.982 4.320 -0.001 0.000 0.258 169 K C -0.909 175.538 176.600 -0.256 0.000 0.951 169 K CA -0.814 55.434 56.287 -0.065 0.000 0.844 169 K CB 1.545 34.053 32.500 0.014 0.000 1.099 169 K HN 0.570 nan 8.250 nan 0.000 0.435 170 H N 1.661 120.772 119.070 0.068 0.000 2.768 170 H HA 0.377 4.933 4.556 -0.001 0.000 0.371 170 H C -0.640 174.680 175.328 -0.014 0.000 1.151 170 H CA -0.884 55.202 56.048 0.063 0.000 1.165 170 H CB 2.146 31.924 29.762 0.025 0.000 1.722 170 H HN 0.342 nan 8.280 nan 0.000 0.543 171 R N 2.600 123.148 120.500 0.079 0.000 2.412 171 R HA 0.374 4.713 4.340 -0.001 0.000 0.304 171 R C -0.737 175.462 176.300 -0.169 0.000 1.066 171 R CA -0.513 55.534 56.100 -0.088 0.000 0.923 171 R CB 1.310 31.537 30.300 -0.122 0.000 1.156 171 R HN 0.322 nan 8.270 nan 0.000 0.513 172 L N 3.944 125.032 121.223 -0.225 0.000 2.272 172 L HA 0.407 4.747 4.340 -0.001 0.000 0.289 172 L C 0.129 176.837 176.870 -0.270 0.000 1.032 172 L CA -0.827 53.879 54.840 -0.223 0.000 0.810 172 L CB 0.988 42.834 42.059 -0.356 0.000 1.205 172 L HN 0.427 nan 8.230 nan 0.000 0.422 173 H N 3.835 122.867 119.070 -0.065 0.000 2.705 173 H HA 0.182 4.737 4.556 -0.001 0.000 0.291 173 H C 0.156 175.432 175.328 -0.087 0.000 1.085 173 H CA -0.263 55.743 56.048 -0.068 0.000 1.357 173 H CB 1.887 31.603 29.762 -0.077 0.000 1.419 173 H HN 0.469 nan 8.280 nan 0.000 0.462 174 V N 0.721 120.643 119.914 0.013 0.000 2.852 174 V HA 0.129 4.248 4.120 -0.001 0.000 0.359 174 V C 0.346 176.348 176.094 -0.154 0.000 1.244 174 V CA -0.547 61.702 62.300 -0.084 0.000 1.371 174 V CB 0.056 31.791 31.823 -0.146 0.000 1.491 174 V HN 0.664 nan 8.190 nan 0.000 0.603 175 D N -0.581 119.773 120.400 -0.077 0.000 2.623 175 D HA 0.013 4.653 4.640 -0.001 0.000 0.252 175 D C 1.333 177.585 176.300 -0.081 0.000 1.294 175 D CA 0.624 54.575 54.000 -0.082 0.000 0.824 175 D CB 0.395 41.172 40.800 -0.039 0.000 1.070 175 D HN 0.518 nan 8.370 nan 0.000 0.487 176 T N -3.709 110.790 114.554 -0.091 0.000 3.023 176 T HA 0.243 4.592 4.350 -0.001 0.000 0.266 176 T C 1.832 176.484 174.700 -0.080 0.000 1.093 176 T CA 1.174 63.223 62.100 -0.085 0.000 1.129 176 T CB -0.133 68.680 68.868 -0.091 0.000 0.899 176 T HN 0.419 nan 8.240 nan 0.000 0.491 177 G N 0.832 109.578 108.800 -0.090 0.000 2.194 177 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.236 177 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.236 177 G C 0.816 175.669 174.900 -0.078 0.000 0.987 177 G CA 0.310 45.362 45.100 -0.080 0.000 0.635 177 G HN 0.412 nan 8.290 nan 0.000 0.520 178 M N 0.618 120.168 119.600 -0.084 0.000 2.502 178 M HA 0.294 4.773 4.480 -0.001 0.000 0.243 178 M C 0.658 176.904 176.300 -0.091 0.000 1.130 178 M CA 0.302 55.555 55.300 -0.077 0.000 1.055 178 M CB -0.334 32.224 32.600 -0.071 0.000 1.457 178 M HN 0.270 nan 8.290 nan 0.000 0.488 179 E N 1.068 121.197 120.200 -0.118 0.000 2.398 179 E HA 0.346 4.696 4.350 -0.001 0.000 0.263 179 E C 0.880 177.407 176.600 -0.122 0.000 1.046 179 E CA 0.241 56.555 56.400 -0.144 0.000 0.908 179 E CB 0.462 30.008 29.700 -0.257 0.000 0.963 179 E HN 0.286 nan 8.360 nan 0.000 0.431 180 G N 0.105 108.817 108.800 -0.147 0.000 2.531 180 G HA2 0.226 4.186 3.960 -0.001 0.000 0.281 180 G HA3 0.226 4.186 3.960 -0.001 0.000 0.281 180 G C 0.746 175.623 174.900 -0.038 0.000 1.382 180 G CA 0.034 45.047 45.100 -0.146 0.000 1.045 180 G HN 0.518 nan 8.290 nan 0.000 0.533 181 S N -1.444 114.257 115.700 0.002 0.000 2.458 181 S HA 0.063 4.533 4.470 -0.001 0.000 0.223 181 S C 0.812 175.541 174.600 0.215 0.000 1.019 181 S CA 0.194 58.486 58.200 0.153 0.000 0.937 181 S CB -0.257 63.048 63.200 0.174 0.000 0.788 181 S HN 0.692 nan 8.310 nan 0.000 0.511 182 W N 1.323 122.685 121.300 0.102 0.000 2.576 182 W HA 0.689 5.348 4.660 -0.001 0.000 0.360 182 W C -0.472 175.994 176.519 -0.089 0.000 1.109 182 W CA -1.084 56.261 57.345 -0.001 0.000 1.237 182 W CB 0.579 30.025 29.460 -0.024 0.000 1.369 182 W HN 0.341 nan 8.180 nan 0.000 0.609 183 C N -0.144 119.282 119.300 0.209 0.000 3.295 183 C HA 1.004 5.464 4.460 -0.001 0.000 0.341 183 C C -0.231 174.711 174.990 -0.081 0.000 1.418 183 C CA 0.052 58.979 59.018 -0.152 0.000 1.240 183 C CB 1.423 28.820 27.740 -0.571 0.000 1.562 183 C HN 1.361 nan 8.230 nan 0.000 0.457 184 G N -0.164 108.435 108.800 -0.334 0.000 2.523 184 G HA2 0.640 4.599 3.960 -0.001 0.000 0.291 184 G HA3 0.640 4.599 3.960 -0.001 0.000 0.291 184 G C -2.367 172.472 174.900 -0.101 0.000 1.450 184 G CA -0.798 44.215 45.100 -0.146 0.000 0.790 184 G HN 1.074 nan 8.290 nan 0.000 0.496 185 L N 1.465 122.700 121.223 0.020 0.000 2.372 185 L HA 0.486 4.825 4.340 -0.001 0.000 0.273 185 L C -0.668 176.224 176.870 0.037 0.000 0.989 185 L CA -0.848 54.054 54.840 0.103 0.000 0.841 185 L CB 1.715 43.871 42.059 0.162 0.000 1.225 185 L HN 0.295 nan 8.230 nan 0.000 0.414 186 I N 4.253 124.866 120.570 0.071 0.000 2.330 186 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 186 I C -2.201 174.031 176.117 0.192 0.000 1.001 186 I CA -2.412 58.943 61.300 0.092 0.000 1.193 186 I CB 1.395 39.492 38.000 0.162 0.000 1.345 186 I HN 0.239 nan 8.210 nan 0.000 0.461 187 P HA 0.137 nan 4.420 nan 0.000 0.230 187 P C 1.307 178.849 177.300 0.403 0.000 1.791 187 P CA 0.181 63.447 63.100 0.277 0.000 1.020 187 P CB 0.381 32.221 31.700 0.234 0.000 1.977 188 V N 1.364 121.496 119.914 0.363 0.000 2.237 188 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 188 V C 2.543 178.713 176.094 0.127 0.000 1.046 188 V CA 2.788 65.262 62.300 0.290 0.000 1.007 188 V CB -1.469 30.513 31.823 0.265 0.000 0.638 188 V HN 0.380 nan 8.190 nan 0.000 0.445 189 G N -0.178 108.731 108.800 0.182 0.000 2.414 189 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.215 189 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.215 189 G C 0.636 175.552 174.900 0.027 0.000 1.188 189 G CA 0.962 46.068 45.100 0.009 0.000 0.783 189 G HN 0.665 nan 8.290 nan 0.000 0.537 190 Q N -0.765 119.090 119.800 0.092 0.000 2.511 190 Q HA 0.522 4.862 4.340 -0.001 0.000 0.289 190 Q C -3.287 172.777 176.000 0.107 0.000 1.021 190 Q CA -2.154 53.675 55.803 0.043 0.000 0.785 190 Q CB 1.843 30.533 28.738 -0.079 0.000 1.472 190 Q HN -0.094 nan 8.270 nan 0.000 0.411 191 P HA 0.116 nan 4.420 nan 0.000 0.268 191 P C -0.942 176.479 177.300 0.202 0.000 1.204 191 P CA -0.115 63.068 63.100 0.138 0.000 0.768 191 P CB 0.459 32.224 31.700 0.108 0.000 0.842 192 C N 3.932 123.342 119.300 0.184 0.000 2.200 192 C HA 0.165 4.625 4.460 -0.001 0.000 0.328 192 C C 1.685 176.749 174.990 0.123 0.000 1.148 192 C CA -0.422 58.712 59.018 0.193 0.000 1.624 192 C CB -1.187 26.635 27.740 0.137 0.000 2.167 192 C HN 0.576 nan 8.230 nan 0.000 0.484 193 N N 1.597 120.371 118.700 0.123 0.000 2.512 193 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 193 N C 0.485 176.015 175.510 0.032 0.000 1.073 193 N CA 0.781 53.874 53.050 0.071 0.000 0.911 193 N CB 0.220 38.753 38.487 0.076 0.000 0.964 193 N HN 0.758 nan 8.380 nan 0.000 0.447 194 Q N 0.892 120.699 119.800 0.012 0.000 3.021 194 Q HA 0.301 4.641 4.340 -0.001 0.000 0.234 194 Q C -1.906 174.100 176.000 0.010 0.000 0.930 194 Q CA -0.190 55.615 55.803 0.003 0.000 0.714 194 Q CB 1.041 29.767 28.738 -0.019 0.000 1.325 194 Q HN -0.184 nan 8.270 nan 0.000 0.473 195 V N 2.192 122.123 119.914 0.028 0.000 2.459 195 V HA 0.645 4.764 4.120 -0.001 0.000 0.295 195 V C -0.202 175.917 176.094 0.042 0.000 1.029 195 V CA -0.368 61.956 62.300 0.041 0.000 0.874 195 V CB 1.998 33.855 31.823 0.056 0.000 0.985 195 V HN 0.635 nan 8.190 nan 0.000 0.438 196 T N 3.120 117.700 114.554 0.044 0.000 2.881 196 T HA 0.713 5.062 4.350 -0.001 0.000 0.290 196 T C -0.167 174.565 174.700 0.054 0.000 1.000 196 T CA -0.540 61.585 62.100 0.042 0.000 0.978 196 T CB 1.840 70.723 68.868 0.026 0.000 0.997 196 T HN 0.962 nan 8.240 nan 0.000 0.443 197 T N -0.707 113.883 114.554 0.060 0.000 2.865 197 T HA 0.911 5.260 4.350 -0.001 0.000 0.294 197 T C -0.545 174.190 174.700 0.059 0.000 1.119 197 T CA -0.816 61.324 62.100 0.067 0.000 1.007 197 T CB 2.075 71.001 68.868 0.096 0.000 1.225 197 T HN 0.742 nan 8.240 nan 0.000 0.515 198 T N -3.105 111.483 114.554 0.057 0.000 2.883 198 T HA 0.656 5.005 4.350 -0.001 0.000 0.301 198 T C 0.905 175.646 174.700 0.069 0.000 1.158 198 T CA 0.099 62.230 62.100 0.052 0.000 1.007 198 T CB 1.068 69.957 68.868 0.036 0.000 1.186 198 T HN 2.314 nan 8.240 nan 0.000 0.499 199 G N 0.684 109.530 108.800 0.075 0.000 2.176 199 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.253 199 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.253 199 G C -0.146 174.843 174.900 0.148 0.000 0.979 199 G CA 0.308 45.477 45.100 0.114 0.000 0.641 199 G HN 0.918 nan 8.290 nan 0.000 0.530 200 L N -0.583 120.707 121.223 0.112 0.000 2.332 200 L HA 0.546 4.886 4.340 -0.001 0.000 0.269 200 L C 1.656 178.555 176.870 0.048 0.000 1.016 200 L CA -0.524 54.376 54.840 0.100 0.000 0.809 200 L CB 1.413 43.557 42.059 0.142 0.000 1.280 200 L HN 0.079 nan 8.230 nan 0.000 0.447 201 K N 1.174 121.586 120.400 0.019 0.000 2.103 201 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 201 K C -0.142 176.280 176.600 -0.296 0.000 1.052 201 K CA 1.032 57.197 56.287 -0.204 0.000 0.945 201 K CB 0.319 32.593 32.500 -0.376 0.000 0.722 201 K HN 0.428 nan 8.250 nan 0.000 0.443 202 W N 3.038 124.347 121.300 0.015 0.000 2.406 202 W HA 0.291 4.951 4.660 -0.001 0.000 0.308 202 W C -0.786 175.747 176.519 0.022 0.000 0.965 202 W CA -0.970 56.383 57.345 0.014 0.000 1.589 202 W CB 0.229 29.691 29.460 0.004 0.000 1.417 202 W HN 0.027 nan 8.180 nan 0.000 0.415 203 N N 1.877 120.678 118.700 0.168 0.000 2.483 203 N HA 0.337 5.076 4.740 -0.001 0.000 0.269 203 N C -0.345 175.236 175.510 0.120 0.000 1.209 203 N CA -0.166 52.961 53.050 0.128 0.000 0.969 203 N CB 1.597 40.131 38.487 0.078 0.000 1.173 203 N HN 0.037 nan 8.380 nan 0.000 0.475 204 L N 0.966 122.248 121.223 0.098 0.000 2.334 204 L HA 0.427 4.766 4.340 -0.001 0.000 0.276 204 L C 0.475 177.380 176.870 0.058 0.000 1.014 204 L CA -0.487 54.400 54.840 0.078 0.000 0.815 204 L CB 1.123 43.227 42.059 0.074 0.000 1.268 204 L HN 0.589 nan 8.230 nan 0.000 0.428 205 T N -1.126 113.456 114.554 0.047 0.000 3.068 205 T HA 0.332 4.682 4.350 -0.001 0.000 0.364 205 T C 0.202 174.919 174.700 0.028 0.000 1.161 205 T CA -0.674 61.447 62.100 0.034 0.000 1.155 205 T CB 0.187 69.074 68.868 0.031 0.000 1.060 205 T HN 0.507 nan 8.240 nan 0.000 0.513 206 N N 1.907 120.621 118.700 0.024 0.000 2.721 206 N HA -0.129 4.610 4.740 -0.001 0.000 0.249 206 N C -0.598 174.925 175.510 0.022 0.000 1.072 206 N CA 1.076 54.136 53.050 0.017 0.000 0.710 206 N CB -0.748 37.746 38.487 0.011 0.000 0.993 206 N HN 0.758 nan 8.380 nan 0.000 0.547 207 D N -0.422 119.995 120.400 0.030 0.000 2.437 207 D HA 0.426 5.066 4.640 -0.001 0.000 0.259 207 D C 0.489 176.808 176.300 0.032 0.000 1.118 207 D CA -0.318 53.700 54.000 0.031 0.000 1.017 207 D CB 1.645 42.466 40.800 0.035 0.000 1.120 207 D HN -0.211 nan 8.370 nan 0.000 0.541 208 V N 1.608 121.541 119.914 0.030 0.000 2.394 208 V HA 0.300 4.420 4.120 -0.001 0.000 0.282 208 V C 0.078 176.188 176.094 0.028 0.000 1.031 208 V CA -0.561 61.761 62.300 0.036 0.000 0.881 208 V CB 1.191 33.036 31.823 0.036 0.000 0.982 208 V HN 0.244 nan 8.190 nan 0.000 0.451 209 L N 4.909 126.154 121.223 0.038 0.000 2.305 209 L HA 0.894 5.234 4.340 -0.001 0.000 0.284 209 L C 0.368 177.256 176.870 0.030 0.000 1.013 209 L CA -0.141 54.707 54.840 0.014 0.000 0.819 209 L CB 1.750 43.822 42.059 0.023 0.000 1.227 209 L HN 0.814 nan 8.230 nan 0.000 0.417 210 G N 2.175 110.971 108.800 -0.007 0.000 2.733 210 G HA2 0.438 4.398 3.960 -0.001 0.000 0.297 210 G HA3 0.438 4.398 3.960 -0.001 0.000 0.297 210 G C -1.263 173.644 174.900 0.012 0.000 1.452 210 G CA -0.606 44.527 45.100 0.056 0.000 0.940 210 G HN 0.162 nan 8.290 nan 0.000 0.547 211 F N 1.383 121.344 119.950 0.018 0.000 2.623 211 F HA 0.345 4.872 4.527 -0.001 0.000 0.383 211 F C 1.738 177.539 175.800 0.002 0.000 1.077 211 F CA 2.224 60.229 58.000 0.008 0.000 1.268 211 F CB 1.206 40.212 39.000 0.011 0.000 1.053 211 F HN 1.188 nan 8.300 nan 0.000 0.571 212 G N 2.082 110.937 108.800 0.092 0.000 2.241 212 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.244 212 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.244 212 G C 0.926 175.834 174.900 0.015 0.000 0.998 212 G CA 0.502 45.637 45.100 0.058 0.000 0.621 212 G HN 0.657 nan 8.290 nan 0.000 0.519 213 T N -1.024 113.529 114.554 -0.002 0.000 3.156 213 T HA 0.565 4.915 4.350 -0.001 0.000 0.236 213 T C -0.039 174.633 174.700 -0.046 0.000 0.978 213 T CA 1.391 63.484 62.100 -0.012 0.000 1.240 213 T CB 0.388 69.260 68.868 0.007 0.000 0.951 213 T HN 1.012 nan 8.240 nan 0.000 0.420 214 L N 1.601 122.777 121.223 -0.080 0.000 2.795 214 L HA 0.573 4.913 4.340 -0.001 0.000 0.260 214 L C -2.113 174.654 176.870 -0.173 0.000 0.935 214 L CA -0.518 54.256 54.840 -0.110 0.000 0.985 214 L CB 1.629 43.649 42.059 -0.065 0.000 1.433 214 L HN -0.023 nan 8.230 nan 0.000 0.447 215 V N 2.959 122.728 119.914 -0.241 0.000 2.588 215 V HA 0.569 4.688 4.120 -0.001 0.000 0.304 215 V C 0.079 176.037 176.094 -0.225 0.000 1.042 215 V CA -0.572 61.541 62.300 -0.311 0.000 0.877 215 V CB 1.900 33.388 31.823 -0.558 0.000 0.996 215 V HN 0.777 nan 8.190 nan 0.000 0.425 216 S N 4.027 119.631 115.700 -0.160 0.000 2.411 216 S HA 0.540 5.010 4.470 -0.001 0.000 0.304 216 S C 0.107 174.625 174.600 -0.137 0.000 1.098 216 S CA -0.217 57.905 58.200 -0.131 0.000 1.068 216 S CB -0.200 62.976 63.200 -0.040 0.000 1.032 216 S HN 1.038 nan 8.310 nan 0.000 0.511 217 T N 1.344 115.786 114.554 -0.186 0.000 2.906 217 T HA 0.625 4.975 4.350 -0.001 0.000 0.295 217 T C 0.169 174.749 174.700 -0.200 0.000 1.061 217 T CA -0.605 61.385 62.100 -0.183 0.000 1.000 217 T CB 1.295 70.039 68.868 -0.207 0.000 1.103 217 T HN 0.513 nan 8.240 nan 0.000 0.486 218 S N 0.447 116.053 115.700 -0.156 0.000 3.635 218 S HA -0.180 4.290 4.470 -0.001 0.000 0.328 218 S C 0.225 174.817 174.600 -0.013 0.000 1.135 218 S CA 0.874 59.016 58.200 -0.096 0.000 0.942 218 S CB -2.162 60.937 63.200 -0.169 0.000 0.930 218 S HN 1.013 nan 8.310 nan 0.000 0.512 219 N N -0.401 118.322 118.700 0.038 0.000 2.413 219 N HA 0.614 5.354 4.740 -0.001 0.000 0.266 219 N C 0.036 175.642 175.510 0.160 0.000 1.238 219 N CA 0.260 53.414 53.050 0.174 0.000 0.972 219 N CB 1.034 39.590 38.487 0.114 0.000 1.210 219 N HN 0.259 nan 8.380 nan 0.000 0.547 220 T N -0.532 114.113 114.554 0.152 0.000 2.754 220 T HA 0.378 4.727 4.350 -0.001 0.000 0.296 220 T C -1.653 172.959 174.700 -0.146 0.000 1.205 220 T CA -0.483 61.601 62.100 -0.027 0.000 1.009 220 T CB 0.175 69.137 68.868 0.156 0.000 1.368 220 T HN 0.326 nan 8.240 nan 0.000 0.509 221 Y N 1.424 121.804 120.300 0.133 0.000 2.335 221 Y HA 0.314 4.863 4.550 -0.001 0.000 0.323 221 Y C 1.590 177.522 175.900 0.054 0.000 1.224 221 Y CA -0.544 57.620 58.100 0.107 0.000 1.241 221 Y CB 0.678 39.197 38.460 0.098 0.000 1.235 221 Y HN 0.714 nan 8.280 nan 0.000 0.492 222 D N -0.648 119.869 120.400 0.195 0.000 2.340 222 D HA 0.100 4.740 4.640 -0.001 0.000 0.220 222 D C 1.556 177.909 176.300 0.087 0.000 1.039 222 D CA 0.754 54.809 54.000 0.091 0.000 0.866 222 D CB 0.099 40.933 40.800 0.056 0.000 0.913 222 D HN 0.848 nan 8.370 nan 0.000 0.523 223 G N 0.208 109.083 108.800 0.125 0.000 2.175 223 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.244 223 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.244 223 G C 1.211 176.138 174.900 0.045 0.000 0.982 223 G CA 0.801 45.943 45.100 0.069 0.000 0.641 223 G HN 0.651 nan 8.290 nan 0.000 0.527 224 S N -0.060 115.676 115.700 0.060 0.000 2.447 224 S HA 0.330 4.800 4.470 -0.001 0.000 0.233 224 S C 2.463 177.083 174.600 0.034 0.000 1.006 224 S CA 1.713 59.939 58.200 0.043 0.000 0.957 224 S CB -0.180 63.050 63.200 0.049 0.000 0.773 224 S HN 2.443 nan 8.310 nan 0.000 0.507 225 G N 0.156 108.973 108.800 0.029 0.000 2.157 225 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 225 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 225 G C -0.357 174.562 174.900 0.030 0.000 0.979 225 G CA 0.322 45.421 45.100 -0.001 0.000 0.650 225 G HN 0.934 nan 8.290 nan 0.000 0.529 226 L N 0.106 121.358 121.223 0.048 0.000 2.455 226 L HA 0.849 5.188 4.340 -0.001 0.000 0.264 226 L C -0.826 176.065 176.870 0.035 0.000 0.968 226 L CA -1.147 53.699 54.840 0.011 0.000 0.827 226 L CB 2.493 44.547 42.059 -0.008 0.000 1.317 226 L HN 0.207 nan 8.230 nan 0.000 0.407 227 V N 2.754 122.654 119.914 -0.024 0.000 2.577 227 V HA 0.696 4.815 4.120 -0.001 0.000 0.303 227 V C -0.307 175.728 176.094 -0.098 0.000 1.042 227 V CA -0.175 62.115 62.300 -0.017 0.000 0.872 227 V CB 2.150 33.960 31.823 -0.022 0.000 0.998 227 V HN 0.898 nan 8.190 nan 0.000 0.423 228 T N 2.026 116.556 114.554 -0.040 0.000 2.856 228 T HA 0.870 5.220 4.350 -0.001 0.000 0.283 228 T C -0.882 173.822 174.700 0.007 0.000 1.008 228 T CA -0.725 61.360 62.100 -0.024 0.000 0.997 228 T CB 1.847 70.715 68.868 0.000 0.000 0.992 228 T HN 0.357 nan 8.240 nan 0.000 0.454 229 V N 2.241 122.180 119.914 0.042 0.000 2.760 229 V HA 0.616 4.736 4.120 -0.001 0.000 0.309 229 V C -0.598 175.575 176.094 0.132 0.000 1.077 229 V CA -0.846 61.497 62.300 0.073 0.000 0.910 229 V CB 1.828 33.673 31.823 0.037 0.000 1.008 229 V HN 1.091 nan 8.190 nan 0.000 0.424 230 E N 2.178 122.436 120.200 0.098 0.000 2.218 230 E HA 0.654 5.004 4.350 -0.001 0.000 0.263 230 E C -1.238 175.404 176.600 0.071 0.000 0.879 230 E CA -0.262 56.190 56.400 0.086 0.000 0.762 230 E CB 2.037 31.760 29.700 0.038 0.000 1.166 230 E HN 0.740 nan 8.360 nan 0.000 0.415 231 T N 2.181 116.783 114.554 0.079 0.000 2.909 231 T HA 0.166 4.515 4.350 -0.001 0.000 0.299 231 T C 0.232 174.926 174.700 -0.010 0.000 1.073 231 T CA -0.521 61.603 62.100 0.041 0.000 0.999 231 T CB 1.225 70.129 68.868 0.060 0.000 1.098 231 T HN 0.597 nan 8.240 nan 0.000 0.477 232 D N 1.495 121.841 120.400 -0.090 0.000 2.305 232 D HA 0.038 4.678 4.640 -0.001 0.000 0.206 232 D C 0.358 176.411 176.300 -0.411 0.000 0.974 232 D CA 0.722 54.565 54.000 -0.262 0.000 0.871 232 D CB 0.098 40.681 40.800 -0.363 0.000 0.947 232 D HN 0.514 nan 8.370 nan 0.000 0.516 233 H N -0.538 118.557 119.070 0.042 0.000 2.949 233 H HA 0.414 4.969 4.556 -0.001 0.000 0.356 233 H C -2.508 172.830 175.328 0.015 0.000 1.212 233 H CA -2.086 53.986 56.048 0.040 0.000 1.136 233 H CB 1.154 30.955 29.762 0.064 0.000 1.869 233 H HN -0.199 nan 8.280 nan 0.000 0.556 234 P HA -0.033 nan 4.420 nan 0.000 0.261 234 P C -0.625 176.678 177.300 0.005 0.000 1.183 234 P CA 0.235 63.300 63.100 -0.057 0.000 0.761 234 P CB 0.266 31.824 31.700 -0.237 0.000 0.785 235 L N 5.501 126.695 121.223 -0.049 0.000 2.381 235 L HA 0.460 4.800 4.340 -0.001 0.000 0.274 235 L C -1.252 175.616 176.870 -0.004 0.000 0.988 235 L CA -0.963 53.892 54.840 0.025 0.000 0.824 235 L CB 1.625 43.713 42.059 0.048 0.000 1.263 235 L HN 0.106 nan 8.230 nan 0.000 0.410 236 L N 6.040 127.310 121.223 0.079 0.000 2.313 236 L HA 0.293 4.633 4.340 -0.001 0.000 0.282 236 L C -0.929 176.053 176.870 0.187 0.000 1.092 236 L CA 0.277 55.178 54.840 0.103 0.000 0.831 236 L CB 0.491 42.640 42.059 0.151 0.000 1.159 236 L HN 0.737 nan 8.230 nan 0.000 0.442 237 W N 6.595 127.906 121.300 0.019 0.000 2.361 237 W HA 0.453 5.112 4.660 -0.001 0.000 0.309 237 W C -1.102 175.516 176.519 0.166 0.000 1.122 237 W CA -0.586 56.815 57.345 0.094 0.000 1.208 237 W CB 1.572 31.101 29.460 0.115 0.000 1.246 237 W HN 0.547 nan 8.180 nan 0.000 0.490 238 T N 7.825 122.066 114.554 -0.522 0.000 2.876 238 T HA 0.667 5.017 4.350 -0.001 0.000 0.289 238 T C -0.402 173.899 174.700 -0.664 0.000 1.014 238 T CA -0.672 61.224 62.100 -0.341 0.000 0.986 238 T CB 0.986 69.874 68.868 0.034 0.000 1.021 238 T HN 0.576 nan 8.240 nan 0.000 0.458 239 M N 2.809 122.119 119.600 -0.484 0.000 2.569 239 M HA 0.856 5.336 4.480 -0.001 0.000 0.279 239 M C -1.135 174.538 176.300 -1.045 0.000 1.253 239 M CA -1.204 53.684 55.300 -0.687 0.000 0.867 239 M CB 1.647 34.068 32.600 -0.300 0.000 1.727 239 M HN 0.583 nan 8.290 nan 0.000 0.467 240 A N 2.448 124.354 122.820 -1.523 0.000 2.340 240 A HA 0.772 5.091 4.320 -0.001 0.000 0.268 240 A C -0.589 176.685 177.584 -0.517 0.000 1.100 240 A CA -0.627 50.584 52.037 -1.377 0.000 0.803 240 A CB 0.320 18.257 19.000 -1.771 0.000 1.043 240 A HN 0.815 nan 8.150 nan 0.000 0.488 241 I N 1.630 122.025 120.570 -0.292 0.000 2.377 241 I HA 0.231 4.401 4.170 -0.001 0.000 0.293 241 I C 0.503 176.564 176.117 -0.094 0.000 0.987 241 I CA -0.619 60.597 61.300 -0.141 0.000 1.185 241 I CB 1.678 39.636 38.000 -0.071 0.000 1.341 241 I HN 0.735 nan 8.210 nan 0.000 0.455 242 K N 4.172 124.526 120.400 -0.078 0.000 2.527 242 K HA 0.114 4.433 4.320 -0.001 0.000 0.278 242 K C 0.136 176.724 176.600 -0.019 0.000 0.981 242 K CA 0.790 57.049 56.287 -0.047 0.000 1.009 242 K CB 0.364 32.836 32.500 -0.047 0.000 0.895 242 K HN 0.787 nan 8.250 nan 0.000 0.493 243 S N 0.000 115.699 115.700 -0.001 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 243 S CA 0.000 58.207 58.200 0.012 0.000 1.107 243 S CB 0.000 63.202 63.200 0.004 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517