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 3iyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQFMTSDDFQ SPSAMPQFDV TPHMDIPGEV HNLMEIAEVD DATA SEQUENCE SVVPVNNIKA NLQSMDAYHI EVNTGNYQGE KIFAFQMQPG LESVFKRTLM DATA SEQUENCE GEILNYYAHW SGSIKLTFTF CGSAMATGKL LLAYSPPGAD VPATRKQAML DATA SEQUENCE GTHMIWDIGL QSSCVLCIPW ISQTHYRLVQ QDEYTSAGNV TCWYQTGIVV DATA SEQUENCE PPGTPNKCVV LCFASACNDF SVRMLRDTPF IGQTALLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 1.697 122.916 121.223 -0.006 0.000 2.615 2 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 2 L C -1.760 175.106 176.870 -0.007 0.000 1.183 2 L CA -0.871 53.966 54.840 -0.006 0.000 0.933 2 L CB -0.182 41.873 42.059 -0.007 0.000 1.199 2 L HN 0.229 nan 8.230 nan 0.000 0.487 3 P HA 0.098 nan 4.420 nan 0.000 0.261 3 P C -1.080 176.216 177.300 -0.007 0.000 1.203 3 P CA 0.151 63.247 63.100 -0.006 0.000 0.767 3 P CB 0.561 32.258 31.700 -0.004 0.000 0.785 4 V N 4.875 124.784 119.914 -0.008 0.000 2.769 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 4 V C -0.233 175.855 176.094 -0.010 0.000 1.061 4 V CA -0.813 61.481 62.300 -0.010 0.000 0.931 4 V CB 2.352 34.166 31.823 -0.014 0.000 1.010 4 V HN 0.361 nan 8.190 nan 0.000 0.433 5 L N 3.369 124.587 121.223 -0.009 0.000 2.372 5 L HA 0.608 4.948 4.340 -0.000 0.000 0.274 5 L C -0.598 176.265 176.870 -0.010 0.000 0.988 5 L CA -0.467 54.368 54.840 -0.008 0.000 0.833 5 L CB 1.507 43.563 42.059 -0.005 0.000 1.236 5 L HN 0.687 nan 8.230 nan 0.000 0.410 6 N N 2.295 120.988 118.700 -0.012 0.000 2.475 6 N HA 0.225 4.965 4.740 -0.000 0.000 0.267 6 N C -0.220 175.285 175.510 -0.008 0.000 1.169 6 N CA -0.017 53.024 53.050 -0.014 0.000 0.947 6 N CB 1.052 39.530 38.487 -0.015 0.000 1.061 6 N HN 0.615 nan 8.380 nan 0.000 0.466 7 T N -0.906 113.643 114.554 -0.008 0.000 2.922 7 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 7 T C -2.412 172.290 174.700 0.003 0.000 1.005 7 T CA -1.952 60.148 62.100 -0.000 0.000 1.061 7 T CB 1.095 69.964 68.868 0.003 0.000 1.007 7 T HN 0.248 nan 8.240 nan 0.000 0.502 8 P HA 0.272 nan 4.420 nan 0.000 0.265 8 P C 0.872 178.183 177.300 0.018 0.000 1.193 8 P CA 0.611 63.717 63.100 0.011 0.000 0.765 8 P CB 0.363 32.070 31.700 0.011 0.000 0.823 9 G N 1.287 110.100 108.800 0.022 0.000 2.168 9 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.197 9 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.197 9 G C 0.179 175.099 174.900 0.035 0.000 0.997 9 G CA -0.212 44.910 45.100 0.036 0.000 0.658 9 G HN 0.608 nan 8.290 nan 0.000 0.513 10 S N 0.873 116.582 115.700 0.014 0.000 2.580 10 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 10 S C 1.195 175.800 174.600 0.009 0.000 1.329 10 S CA 0.245 58.443 58.200 -0.004 0.000 1.036 10 S CB 0.900 64.090 63.200 -0.017 0.000 0.919 10 S HN 0.537 nan 8.310 nan 0.000 0.515 11 N N 0.024 118.724 118.700 0.000 0.000 2.815 11 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 11 N C 0.223 175.769 175.510 0.061 0.000 1.030 11 N CA 1.408 54.468 53.050 0.017 0.000 0.881 11 N CB -1.036 37.456 38.487 0.008 0.000 1.134 11 N HN 0.918 nan 8.380 nan 0.000 0.582 12 Q N -0.213 119.638 119.800 0.085 0.000 2.316 12 Q HA 0.490 4.830 4.340 -0.000 0.000 0.215 12 Q C -0.553 175.589 176.000 0.237 0.000 1.020 12 Q CA -0.430 55.449 55.803 0.128 0.000 0.970 12 Q CB 0.747 29.541 28.738 0.094 0.000 1.187 12 Q HN 0.145 nan 8.270 nan 0.000 0.546 13 F N 1.362 121.342 119.950 0.050 0.000 2.716 13 F HA 0.408 4.935 4.527 -0.000 0.000 0.354 13 F C -1.612 174.216 175.800 0.046 0.000 1.168 13 F CA -1.388 56.648 58.000 0.059 0.000 1.045 13 F CB 1.518 40.542 39.000 0.039 0.000 1.311 13 F HN 0.686 nan 8.300 nan 0.000 0.477 14 M N 6.012 125.522 119.600 -0.149 0.000 2.080 14 M HA 0.200 4.680 4.480 -0.000 0.000 0.350 14 M C 0.930 176.963 176.300 -0.445 0.000 1.173 14 M CA -0.022 55.094 55.300 -0.308 0.000 1.052 14 M CB 1.461 34.002 32.600 -0.099 0.000 1.577 14 M HN 0.773 nan 8.290 nan 0.000 0.455 15 T N -0.523 113.667 114.554 -0.607 0.000 2.869 15 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 15 T C 1.069 175.668 174.700 -0.168 0.000 1.082 15 T CA 1.618 63.475 62.100 -0.405 0.000 1.123 15 T CB -0.560 68.126 68.868 -0.305 0.000 0.856 15 T HN 0.745 nan 8.240 nan 0.000 0.499 16 S N 0.817 116.421 115.700 -0.160 0.000 2.601 16 S HA 0.276 4.746 4.470 -0.000 0.000 0.244 16 S C 0.113 174.629 174.600 -0.140 0.000 1.001 16 S CA -0.515 57.613 58.200 -0.119 0.000 0.984 16 S CB -0.344 62.792 63.200 -0.106 0.000 0.842 16 S HN 0.756 nan 8.310 nan 0.000 0.474 17 D N 1.080 121.384 120.400 -0.159 0.000 2.289 17 D HA 0.428 5.068 4.640 -0.000 0.000 0.266 17 D C -0.268 175.808 176.300 -0.374 0.000 1.243 17 D CA -0.268 53.543 54.000 -0.315 0.000 1.019 17 D CB 0.025 40.634 40.800 -0.318 0.000 1.126 17 D HN 0.122 nan 8.370 nan 0.000 0.541 18 D N -2.176 117.802 120.400 -0.703 0.000 3.171 18 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 18 D C -1.853 174.172 176.300 -0.459 0.000 1.432 18 D CA -0.362 53.382 54.000 -0.426 0.000 0.892 18 D CB -0.382 40.264 40.800 -0.257 0.000 1.499 18 D HN 0.201 nan 8.370 nan 0.000 0.597 19 F N 0.212 120.181 119.950 0.032 0.000 2.572 19 F HA 0.576 5.103 4.527 -0.000 0.000 0.342 19 F C 1.093 176.904 175.800 0.018 0.000 1.064 19 F CA -0.797 57.218 58.000 0.024 0.000 1.008 19 F CB 0.821 39.837 39.000 0.027 0.000 1.303 19 F HN -0.039 nan 8.300 nan 0.000 0.492 20 Q N 0.211 120.155 119.800 0.240 0.000 2.260 20 Q HA 0.657 4.997 4.340 -0.000 0.000 0.238 20 Q C -0.999 175.063 176.000 0.103 0.000 0.948 20 Q CA -0.665 55.212 55.803 0.123 0.000 0.895 20 Q CB 1.821 30.611 28.738 0.086 0.000 1.218 20 Q HN 0.722 nan 8.270 nan 0.000 0.470 21 S N -0.112 115.626 115.700 0.062 0.000 2.535 21 S HA 0.502 4.972 4.470 -0.000 0.000 0.272 21 S C -2.687 171.925 174.600 0.020 0.000 1.149 21 S CA -1.343 56.880 58.200 0.038 0.000 0.888 21 S CB 0.848 64.071 63.200 0.039 0.000 1.110 21 S HN 0.542 nan 8.310 nan 0.000 0.463 22 P HA 0.206 nan 4.420 nan 0.000 0.265 22 P C -0.309 176.991 177.300 -0.001 0.000 1.193 22 P CA -0.021 63.081 63.100 0.004 0.000 0.765 22 P CB 0.689 32.388 31.700 -0.003 0.000 0.823 23 S N 1.368 117.070 115.700 0.003 0.000 2.523 23 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 23 S C 1.367 175.961 174.600 -0.011 0.000 1.281 23 S CA -0.100 58.098 58.200 -0.003 0.000 1.050 23 S CB 0.369 63.575 63.200 0.010 0.000 0.937 23 S HN 0.541 nan 8.310 nan 0.000 0.492 24 A N 5.170 127.974 122.820 -0.028 0.000 2.168 24 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 24 A C 0.836 178.403 177.584 -0.029 0.000 1.152 24 A CA 0.727 52.745 52.037 -0.032 0.000 0.716 24 A CB -0.283 18.689 19.000 -0.046 0.000 0.794 24 A HN 0.811 nan 8.150 nan 0.000 0.465 25 M N 0.698 120.279 119.600 -0.031 0.000 2.236 25 M HA 0.269 4.749 4.480 -0.000 0.000 0.228 25 M C -2.869 173.470 176.300 0.064 0.000 0.906 25 M CA -1.666 53.630 55.300 -0.005 0.000 0.761 25 M CB 1.634 34.167 32.600 -0.112 0.000 1.439 25 M HN -0.133 nan 8.290 nan 0.000 0.394 26 P HA 0.029 nan 4.420 nan 0.000 0.265 26 P C -0.290 177.068 177.300 0.097 0.000 1.193 26 P CA 0.319 63.459 63.100 0.067 0.000 0.765 26 P CB 0.490 32.215 31.700 0.042 0.000 0.823 27 Q N -0.286 119.568 119.800 0.090 0.000 2.481 27 Q HA -0.235 4.105 4.340 -0.000 0.000 0.272 27 Q C -0.326 175.736 176.000 0.104 0.000 1.157 27 Q CA 0.756 56.605 55.803 0.077 0.000 0.935 27 Q CB -2.439 26.324 28.738 0.043 0.000 1.338 27 Q HN 0.500 nan 8.270 nan 0.000 0.494 28 F N 1.635 121.588 119.950 0.004 0.000 2.495 28 F HA 0.194 4.721 4.527 -0.000 0.000 0.365 28 F C 0.684 176.488 175.800 0.006 0.000 1.090 28 F CA -0.664 57.339 58.000 0.004 0.000 1.235 28 F CB 0.647 39.649 39.000 0.004 0.000 1.119 28 F HN -0.044 nan 8.300 nan 0.000 0.562 29 D N 5.882 125.904 120.400 -0.630 0.000 2.422 29 D HA 0.201 4.841 4.640 -0.000 0.000 0.227 29 D C -0.572 175.426 176.300 -0.504 0.000 1.190 29 D CA -0.166 53.578 54.000 -0.426 0.000 0.905 29 D CB 0.425 41.028 40.800 -0.328 0.000 1.034 29 D HN 0.291 nan 8.370 nan 0.000 0.507 30 V N 3.583 123.407 119.914 -0.150 0.000 2.788 30 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 30 V C 1.082 177.163 176.094 -0.022 0.000 1.069 30 V CA 0.062 62.380 62.300 0.030 0.000 1.173 30 V CB 0.870 32.767 31.823 0.123 0.000 0.925 30 V HN 0.564 nan 8.190 nan 0.000 0.492 31 T N 7.000 121.570 114.554 0.027 0.000 2.902 31 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 31 T C -1.907 172.808 174.700 0.025 0.000 1.012 31 T CA -0.453 61.653 62.100 0.009 0.000 1.151 31 T CB 0.220 69.106 68.868 0.030 0.000 0.946 31 T HN 0.618 nan 8.240 nan 0.000 0.542 32 P HA -0.063 nan 4.420 nan 0.000 0.263 32 P C 0.028 177.369 177.300 0.068 0.000 1.168 32 P CA 0.012 63.138 63.100 0.043 0.000 0.759 32 P CB 0.264 31.979 31.700 0.024 0.000 0.782 33 H N 4.176 123.250 119.070 0.006 0.000 2.764 33 H HA 0.260 4.816 4.556 0.000 0.000 0.341 33 H C -0.673 174.659 175.328 0.006 0.000 1.072 33 H CA 0.135 56.188 56.048 0.009 0.000 1.444 33 H CB 0.485 30.254 29.762 0.012 0.000 1.458 33 H HN 0.353 nan 8.280 nan 0.000 0.572 34 M N 4.537 123.870 119.600 -0.445 0.000 2.321 34 M HA 0.136 4.616 4.480 -0.000 0.000 0.315 34 M C -1.030 175.069 176.300 -0.336 0.000 1.052 34 M CA -0.920 54.245 55.300 -0.226 0.000 0.936 34 M CB 1.225 33.742 32.600 -0.138 0.000 1.639 34 M HN 0.575 nan 8.290 nan 0.000 0.433 35 D N 5.271 125.652 120.400 -0.031 0.000 2.367 35 D HA 0.277 4.917 4.640 -0.000 0.000 0.255 35 D C -0.804 175.488 176.300 -0.014 0.000 1.300 35 D CA 0.248 54.280 54.000 0.054 0.000 0.959 35 D CB -0.011 40.860 40.800 0.118 0.000 1.064 35 D HN 0.470 nan 8.370 nan 0.000 0.509 36 I N 4.489 125.029 120.570 -0.050 0.000 2.385 36 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 36 I C -1.549 174.555 176.117 -0.020 0.000 0.988 36 I CA -2.072 59.202 61.300 -0.044 0.000 1.265 36 I CB 1.183 39.142 38.000 -0.068 0.000 1.388 36 I HN 0.273 nan 8.210 nan 0.000 0.480 37 P HA 0.143 nan 4.420 nan 0.000 0.270 37 P C 0.243 177.532 177.300 -0.019 0.000 1.223 37 P CA 0.109 63.203 63.100 -0.010 0.000 0.785 37 P CB 0.465 32.159 31.700 -0.009 0.000 0.923 38 G N 0.531 109.322 108.800 -0.015 0.000 2.359 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.298 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.298 38 G C -0.034 174.835 174.900 -0.051 0.000 1.030 38 G CA -0.037 45.048 45.100 -0.026 0.000 1.149 38 G HN 0.741 nan 8.290 nan 0.000 0.512 39 E N -0.460 119.696 120.200 -0.074 0.000 2.301 39 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 39 E C 0.188 176.637 176.600 -0.252 0.000 1.030 39 E CA -0.791 55.513 56.400 -0.160 0.000 0.852 39 E CB 1.078 30.665 29.700 -0.187 0.000 1.060 39 E HN 0.158 nan 8.360 nan 0.000 0.401 40 V N 4.575 124.334 119.914 -0.259 0.000 2.435 40 V HA 0.192 4.312 4.120 -0.000 0.000 0.290 40 V C -0.163 175.742 176.094 -0.315 0.000 1.030 40 V CA -0.331 61.843 62.300 -0.211 0.000 0.881 40 V CB 1.362 33.133 31.823 -0.087 0.000 0.983 40 V HN 0.811 nan 8.190 nan 0.000 0.445 41 H N 1.518 120.595 119.070 0.012 0.000 2.481 41 H HA 0.284 4.840 4.556 -0.000 0.000 0.291 41 H C 0.771 176.107 175.328 0.012 0.000 1.009 41 H CA 0.166 56.221 56.048 0.012 0.000 1.282 41 H CB 0.609 30.377 29.762 0.009 0.000 1.457 41 H HN 0.523 nan 8.280 nan 0.000 0.525 42 N N 0.544 119.324 118.700 0.133 0.000 2.249 42 N HA 0.096 4.836 4.740 -0.000 0.000 0.296 42 N C 0.460 176.009 175.510 0.065 0.000 1.051 42 N CA -0.179 52.921 53.050 0.083 0.000 0.815 42 N CB 1.966 40.496 38.487 0.071 0.000 1.487 42 N HN 0.123 nan 8.380 nan 0.000 0.475 43 L N 1.814 123.078 121.223 0.068 0.000 2.187 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 43 L C 2.105 179.024 176.870 0.081 0.000 1.100 43 L CA 0.889 55.778 54.840 0.082 0.000 0.765 43 L CB -0.222 41.919 42.059 0.137 0.000 0.904 43 L HN 0.578 nan 8.230 nan 0.000 0.437 44 M N -0.492 119.150 119.600 0.072 0.000 2.358 44 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 44 M C 1.951 178.285 176.300 0.057 0.000 1.064 44 M CA 1.382 56.729 55.300 0.079 0.000 1.093 44 M CB -0.893 31.754 32.600 0.077 0.000 1.401 44 M HN 0.317 nan 8.290 nan 0.000 0.440 45 E N 0.003 120.233 120.200 0.049 0.000 2.204 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 45 E C 1.944 178.557 176.600 0.021 0.000 0.990 45 E CA 0.855 57.276 56.400 0.035 0.000 0.821 45 E CB -0.009 29.716 29.700 0.042 0.000 0.750 45 E HN 0.523 nan 8.360 nan 0.000 0.477 46 I N 0.534 121.121 120.570 0.029 0.000 2.494 46 I HA -0.072 4.098 4.170 -0.000 0.000 0.250 46 I C 2.384 178.508 176.117 0.011 0.000 1.112 46 I CA 0.475 61.788 61.300 0.021 0.000 1.438 46 I CB -0.142 37.881 38.000 0.038 0.000 1.111 46 I HN -0.001 nan 8.210 nan 0.000 0.431 47 A N 0.429 123.262 122.820 0.022 0.000 2.172 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 47 A C 1.877 179.409 177.584 -0.087 0.000 1.154 47 A CA 1.210 53.236 52.037 -0.019 0.000 0.701 47 A CB -0.549 18.467 19.000 0.027 0.000 0.789 47 A HN 0.460 nan 8.150 nan 0.000 0.465 48 E N -0.519 119.650 120.200 -0.051 0.000 2.479 48 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 48 E C -0.717 175.841 176.600 -0.069 0.000 1.049 48 E CA -0.238 56.120 56.400 -0.070 0.000 0.870 48 E CB 0.443 30.124 29.700 -0.032 0.000 0.944 48 E HN 0.336 nan 8.360 nan 0.000 0.492 49 V N 2.499 122.378 119.914 -0.058 0.000 2.407 49 V HA 0.065 4.185 4.120 -0.000 0.000 0.278 49 V C 0.204 176.263 176.094 -0.058 0.000 1.037 49 V CA -0.822 61.444 62.300 -0.057 0.000 0.900 49 V CB 1.378 33.179 31.823 -0.037 0.000 0.983 49 V HN 0.069 nan 8.190 nan 0.000 0.459 50 D N 3.317 123.672 120.400 -0.075 0.000 2.472 50 D HA 0.234 4.874 4.640 -0.000 0.000 0.237 50 D C 0.234 176.565 176.300 0.053 0.000 1.141 50 D CA 0.551 54.530 54.000 -0.036 0.000 0.875 50 D CB 1.188 41.901 40.800 -0.145 0.000 1.192 50 D HN 0.742 nan 8.370 nan 0.000 0.450 51 S N -0.386 115.397 115.700 0.139 0.000 2.548 51 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 51 S C -0.479 174.172 174.600 0.085 0.000 1.129 51 S CA -1.054 57.217 58.200 0.118 0.000 0.931 51 S CB 1.292 64.507 63.200 0.025 0.000 1.068 51 S HN 0.138 nan 8.310 nan 0.000 0.480 52 V N 2.502 122.369 119.914 -0.078 0.000 2.617 52 V HA 0.128 4.248 4.120 -0.000 0.000 0.304 52 V C 0.187 176.130 176.094 -0.253 0.000 1.040 52 V CA -0.203 61.824 62.300 -0.456 0.000 1.149 52 V CB 0.320 31.700 31.823 -0.739 0.000 0.914 52 V HN 0.744 nan 8.190 nan 0.000 0.487 53 V N 7.857 127.643 119.914 -0.214 0.000 2.394 53 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 53 V C -1.750 174.353 176.094 0.015 0.000 1.031 53 V CA -1.535 60.714 62.300 -0.086 0.000 0.881 53 V CB 1.823 33.558 31.823 -0.147 0.000 0.982 53 V HN 0.812 nan 8.190 nan 0.000 0.451 54 P HA 0.144 nan 4.420 nan 0.000 0.231 54 P C 0.852 178.005 177.300 -0.245 0.000 1.811 54 P CA 0.030 63.042 63.100 -0.147 0.000 1.051 54 P CB 0.854 32.372 31.700 -0.304 0.000 1.951 55 V N 1.663 121.442 119.914 -0.225 0.000 2.407 55 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 55 V C 1.688 177.684 176.094 -0.162 0.000 1.055 55 V CA 1.790 63.944 62.300 -0.243 0.000 1.049 55 V CB -1.227 30.432 31.823 -0.273 0.000 0.662 55 V HN 0.404 nan 8.190 nan 0.000 0.455 56 N N 2.427 121.036 118.700 -0.152 0.000 3.091 56 N HA -0.013 4.727 4.740 -0.000 0.000 0.301 56 N C 0.471 175.882 175.510 -0.165 0.000 1.325 56 N CA -0.159 52.818 53.050 -0.122 0.000 1.143 56 N CB -0.727 37.705 38.487 -0.091 0.000 1.450 56 N HN 0.577 nan 8.380 nan 0.000 0.542 57 N N 1.611 120.209 118.700 -0.169 0.000 3.243 57 N HA -0.004 4.736 4.740 -0.000 0.000 0.310 57 N C 0.014 175.445 175.510 -0.131 0.000 1.313 57 N CA -0.235 52.706 53.050 -0.181 0.000 1.204 57 N CB -0.430 37.940 38.487 -0.194 0.000 1.483 57 N HN 0.471 nan 8.380 nan 0.000 0.553 58 I N -3.406 117.095 120.570 -0.115 0.000 2.499 58 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 58 I C 1.465 177.529 176.117 -0.090 0.000 0.992 58 I CA -1.054 60.195 61.300 -0.085 0.000 1.297 58 I CB 1.358 39.319 38.000 -0.066 0.000 1.410 58 I HN -0.047 nan 8.210 nan 0.000 0.507 59 K N 3.969 124.327 120.400 -0.071 0.000 2.127 59 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 59 K C 1.799 178.356 176.600 -0.072 0.000 1.050 59 K CA 2.447 58.694 56.287 -0.067 0.000 0.929 59 K CB -0.217 32.253 32.500 -0.050 0.000 0.715 59 K HN 0.923 nan 8.250 nan 0.000 0.457 60 A N 0.160 122.939 122.820 -0.068 0.000 2.168 60 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 60 A C 0.974 178.505 177.584 -0.089 0.000 1.152 60 A CA 1.463 53.460 52.037 -0.067 0.000 0.716 60 A CB -0.272 18.696 19.000 -0.054 0.000 0.794 60 A HN 0.582 nan 8.150 nan 0.000 0.465 61 N N -0.877 117.754 118.700 -0.115 0.000 2.177 61 N HA 0.275 5.015 4.740 -0.000 0.000 0.218 61 N C 0.656 176.051 175.510 -0.192 0.000 1.182 61 N CA -0.168 52.787 53.050 -0.158 0.000 0.882 61 N CB 0.356 38.731 38.487 -0.186 0.000 1.052 61 N HN 0.298 nan 8.380 nan 0.000 0.519 62 L N 0.436 121.564 121.223 -0.159 0.000 2.651 62 L HA -0.110 4.230 4.340 -0.000 0.000 0.236 62 L C 0.822 177.595 176.870 -0.163 0.000 1.173 62 L CA 1.314 56.053 54.840 -0.167 0.000 0.843 62 L CB -0.097 41.886 42.059 -0.127 0.000 0.964 62 L HN 0.317 nan 8.230 nan 0.000 0.454 63 Q N -0.925 118.785 119.800 -0.151 0.000 2.038 63 Q HA 0.155 4.495 4.340 -0.000 0.000 0.240 63 Q C -0.357 175.569 176.000 -0.123 0.000 0.831 63 Q CA -0.167 55.561 55.803 -0.125 0.000 1.068 63 Q CB 1.344 30.030 28.738 -0.087 0.000 1.241 63 Q HN 0.394 nan 8.270 nan 0.000 0.435 64 S N -1.664 113.932 115.700 -0.173 0.000 2.627 64 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 64 S C 0.697 175.149 174.600 -0.246 0.000 1.127 64 S CA -0.744 57.357 58.200 -0.164 0.000 0.863 64 S CB 1.203 64.314 63.200 -0.148 0.000 1.121 64 S HN 0.019 nan 8.310 nan 0.000 0.479 65 M N 1.312 120.795 119.600 -0.195 0.000 2.549 65 M HA 0.003 4.483 4.480 -0.000 0.000 0.260 65 M C 0.630 176.538 176.300 -0.654 0.000 1.076 65 M CA 0.825 56.004 55.300 -0.203 0.000 1.090 65 M CB -1.476 31.116 32.600 -0.014 0.000 1.418 65 M HN 0.691 nan 8.290 nan 0.000 0.486 66 D N 0.749 120.750 120.400 -0.665 0.000 2.310 66 D HA -0.033 4.607 4.640 -0.000 0.000 0.212 66 D C 1.868 177.885 176.300 -0.471 0.000 0.965 66 D CA 0.970 54.532 54.000 -0.730 0.000 0.879 66 D CB 0.106 40.723 40.800 -0.304 0.000 0.921 66 D HN 0.335 nan 8.370 nan 0.000 0.510 67 A N 0.243 122.762 122.820 -0.502 0.000 2.019 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 67 A C 1.475 178.777 177.584 -0.470 0.000 1.164 67 A CA 1.031 52.763 52.037 -0.509 0.000 0.644 67 A CB -0.606 17.986 19.000 -0.681 0.000 0.805 67 A HN 0.230 nan 8.150 nan 0.000 0.449 68 Y N -0.640 119.540 120.300 -0.200 0.000 2.510 68 Y HA 0.131 4.681 4.550 -0.000 0.000 0.273 68 Y C 0.868 176.774 175.900 0.010 0.000 1.119 68 Y CA -0.560 57.467 58.100 -0.122 0.000 1.286 68 Y CB -0.525 37.873 38.460 -0.103 0.000 1.061 68 Y HN 0.411 nan 8.280 nan 0.000 0.542 69 H N 1.083 120.169 119.070 0.027 0.000 2.803 69 H HA 0.271 4.827 4.556 -0.000 0.000 0.330 69 H C -0.351 174.971 175.328 -0.009 0.000 1.057 69 H CA -0.034 56.019 56.048 0.009 0.000 1.458 69 H CB 0.750 30.512 29.762 -0.001 0.000 1.470 69 H HN 0.028 nan 8.280 nan 0.000 0.560 70 I N 3.914 124.562 120.570 0.130 0.000 2.595 70 I HA 0.074 4.244 4.170 -0.000 0.000 0.275 70 I C 0.011 176.191 176.117 0.104 0.000 1.092 70 I CA -0.280 61.075 61.300 0.092 0.000 1.145 70 I CB 0.756 38.803 38.000 0.078 0.000 1.276 70 I HN 0.579 nan 8.210 nan 0.000 0.497 71 E N 4.268 124.515 120.200 0.078 0.000 2.415 71 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 71 E C -0.563 176.082 176.600 0.075 0.000 1.038 71 E CA 0.078 56.514 56.400 0.059 0.000 0.921 71 E CB 1.522 31.242 29.700 0.033 0.000 0.950 71 E HN 0.385 nan 8.360 nan 0.000 0.438 72 V N 0.226 120.205 119.914 0.109 0.000 2.733 72 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 72 V C -0.752 175.445 176.094 0.172 0.000 1.084 72 V CA -1.123 61.292 62.300 0.191 0.000 0.905 72 V CB 1.945 33.926 31.823 0.264 0.000 1.010 72 V HN 0.537 nan 8.190 nan 0.000 0.424 73 N N 1.675 120.459 118.700 0.138 0.000 2.381 73 N HA 0.621 5.361 4.740 -0.000 0.000 0.294 73 N C -0.171 175.489 175.510 0.250 0.000 1.216 73 N CA -0.276 52.856 53.050 0.137 0.000 0.803 73 N CB 2.307 40.817 38.487 0.038 0.000 1.372 73 N HN 1.001 nan 8.380 nan 0.000 0.500 74 T N -2.264 112.423 114.554 0.220 0.000 2.899 74 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 74 T C 0.694 175.435 174.700 0.068 0.000 1.004 74 T CA -0.052 62.116 62.100 0.114 0.000 1.043 74 T CB 0.966 69.870 68.868 0.059 0.000 1.013 74 T HN 0.829 nan 8.240 nan 0.000 0.518 75 G N 1.251 109.968 108.800 -0.138 0.000 2.612 75 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 75 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 75 G C -0.641 173.872 174.900 -0.646 0.000 1.274 75 G CA -0.697 44.185 45.100 -0.364 0.000 0.849 75 G HN 1.043 nan 8.290 nan 0.000 0.595 76 N N 0.062 118.403 118.700 -0.598 0.000 2.452 76 N HA 0.283 5.023 4.740 -0.000 0.000 0.266 76 N C -0.399 174.662 175.510 -0.747 0.000 1.209 76 N CA 0.432 53.179 53.050 -0.505 0.000 0.929 76 N CB 0.082 38.393 38.487 -0.293 0.000 1.063 76 N HN 0.519 nan 8.380 nan 0.000 0.472 77 Y N 0.882 121.067 120.300 -0.192 0.000 2.777 77 Y HA 0.192 4.742 4.550 -0.000 0.000 0.248 77 Y C 0.084 175.997 175.900 0.021 0.000 1.127 77 Y CA -0.633 57.393 58.100 -0.123 0.000 1.149 77 Y CB -0.190 38.106 38.460 -0.273 0.000 1.230 77 Y HN 0.424 nan 8.280 nan 0.000 0.586 78 Q N 0.501 120.365 119.800 0.106 0.000 2.361 78 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 78 Q C 1.417 177.535 176.000 0.197 0.000 1.022 78 Q CA 1.895 57.789 55.803 0.153 0.000 0.898 78 Q CB 0.661 29.436 28.738 0.061 0.000 1.246 78 Q HN 0.673 nan 8.270 nan 0.000 0.410 79 G N 2.369 111.328 108.800 0.266 0.000 2.205 79 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 79 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 79 G C -0.333 174.803 174.900 0.392 0.000 0.980 79 G CA 0.347 45.627 45.100 0.299 0.000 0.632 79 G HN 0.560 nan 8.290 nan 0.000 0.533 80 E N 0.547 120.947 120.200 0.332 0.000 2.227 80 E HA 0.409 4.759 4.350 -0.000 0.000 0.282 80 E C 0.080 176.630 176.600 -0.083 0.000 1.015 80 E CA -0.589 55.910 56.400 0.165 0.000 0.823 80 E CB 1.278 31.102 29.700 0.207 0.000 1.081 80 E HN 0.254 nan 8.360 nan 0.000 0.396 81 K N 4.348 124.472 120.400 -0.461 0.000 2.284 81 K HA 0.144 4.464 4.320 -0.000 0.000 0.287 81 K C 0.772 177.006 176.600 -0.609 0.000 1.081 81 K CA -0.187 55.485 56.287 -1.025 0.000 0.910 81 K CB 0.400 32.258 32.500 -1.071 0.000 1.088 81 K HN 0.578 nan 8.250 nan 0.000 0.478 82 I N 4.734 124.904 120.570 -0.667 0.000 2.286 82 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 82 I C 0.542 176.535 176.117 -0.206 0.000 1.115 82 I CA 1.102 62.143 61.300 -0.433 0.000 1.392 82 I CB -0.267 37.404 38.000 -0.549 0.000 1.065 82 I HN 0.584 nan 8.210 nan 0.000 0.418 83 F N -1.123 118.598 119.950 -0.383 0.000 2.842 83 F HA 0.747 5.274 4.527 -0.000 0.000 0.319 83 F C -1.357 174.228 175.800 -0.358 0.000 1.159 83 F CA -1.278 56.559 58.000 -0.271 0.000 0.902 83 F CB 0.594 39.513 39.000 -0.135 0.000 1.311 83 F HN -0.230 nan 8.300 nan 0.000 0.453 84 A N 1.156 124.043 122.820 0.112 0.000 2.583 84 A HA 0.877 5.197 4.320 -0.000 0.000 0.292 84 A C -1.996 175.562 177.584 -0.044 0.000 1.045 84 A CA -0.249 51.685 52.037 -0.171 0.000 0.672 84 A CB 1.245 20.135 19.000 -0.184 0.000 1.283 84 A HN 2.169 nan 8.150 nan 0.000 0.419 85 F N -2.017 118.045 119.950 0.186 0.000 2.799 85 F HA 0.632 5.159 4.527 -0.000 0.000 0.316 85 F C -0.707 175.205 175.800 0.186 0.000 1.155 85 F CA -1.017 57.057 58.000 0.124 0.000 0.916 85 F CB 0.384 39.397 39.000 0.021 0.000 1.294 85 F HN 0.668 nan 8.300 nan 0.000 0.447 86 Q N 1.052 121.142 119.800 0.484 0.000 2.318 86 Q HA 0.507 4.847 4.340 -0.000 0.000 0.222 86 Q C -0.552 175.788 176.000 0.568 0.000 1.003 86 Q CA -0.877 55.174 55.803 0.414 0.000 0.936 86 Q CB 0.806 29.709 28.738 0.275 0.000 1.204 86 Q HN 0.512 nan 8.270 nan 0.000 0.524 87 M N 2.092 121.975 119.600 0.472 0.000 3.266 87 M HA 0.167 4.647 4.480 -0.000 0.000 0.260 87 M C -1.078 175.415 176.300 0.321 0.000 1.319 87 M CA 0.433 56.002 55.300 0.448 0.000 1.412 87 M CB -0.021 32.839 32.600 0.433 0.000 1.113 87 M HN 0.537 nan 8.290 nan 0.000 0.588 88 Q N 0.878 120.860 119.800 0.303 0.000 2.700 88 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 88 Q C -1.804 174.237 176.000 0.070 0.000 1.033 88 Q CA -1.588 54.319 55.803 0.174 0.000 0.804 88 Q CB 1.228 30.087 28.738 0.201 0.000 1.164 88 Q HN 0.257 nan 8.270 nan 0.000 0.500 89 P HA -0.226 nan 4.420 nan 0.000 0.218 89 P C 0.988 178.200 177.300 -0.146 0.000 1.150 89 P CA 1.584 64.451 63.100 -0.389 0.000 0.841 89 P CB 0.328 31.578 31.700 -0.750 0.000 0.784 90 G N -2.928 105.795 108.800 -0.128 0.000 2.944 90 G HA2 0.060 4.020 3.960 -0.000 0.000 0.223 90 G HA3 0.060 4.020 3.960 -0.000 0.000 0.223 90 G C 1.026 175.993 174.900 0.113 0.000 1.071 90 G CA 0.055 45.166 45.100 0.019 0.000 0.806 90 G HN 0.165 nan 8.290 nan 0.000 0.538 91 L N 0.267 121.553 121.223 0.105 0.000 2.467 91 L HA 0.456 4.796 4.340 -0.000 0.000 0.213 91 L C 0.813 177.753 176.870 0.117 0.000 1.053 91 L CA 0.326 55.245 54.840 0.131 0.000 0.847 91 L CB 0.225 42.365 42.059 0.134 0.000 1.075 91 L HN 0.069 nan 8.230 nan 0.000 0.479 92 E N -0.265 120.009 120.200 0.124 0.000 2.480 92 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 92 E C 1.411 177.997 176.600 -0.023 0.000 0.984 92 E CA 0.817 57.261 56.400 0.072 0.000 0.930 92 E CB 0.819 30.593 29.700 0.124 0.000 0.936 92 E HN 0.398 nan 8.360 nan 0.000 0.466 93 S N 2.884 118.545 115.700 -0.064 0.000 2.419 93 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 93 S C 1.664 176.133 174.600 -0.218 0.000 1.019 93 S CA 1.203 59.332 58.200 -0.118 0.000 0.982 93 S CB -0.341 62.798 63.200 -0.102 0.000 0.789 93 S HN 0.373 nan 8.310 nan 0.000 0.490 94 V N 0.170 119.870 119.914 -0.357 0.000 2.453 94 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 94 V C 2.032 177.755 176.094 -0.619 0.000 1.048 94 V CA 1.595 63.530 62.300 -0.608 0.000 1.049 94 V CB -0.923 30.276 31.823 -1.038 0.000 0.672 94 V HN 0.492 nan 8.190 nan 0.000 0.457 95 F N -0.165 119.649 119.950 -0.226 0.000 2.505 95 F HA 0.212 4.739 4.527 0.000 0.000 0.289 95 F C 2.159 177.881 175.800 -0.131 0.000 1.101 95 F CA 0.270 58.153 58.000 -0.196 0.000 1.446 95 F CB -0.644 38.232 39.000 -0.208 0.000 1.123 95 F HN -0.035 nan 8.300 nan 0.000 0.564 96 K N 0.582 121.013 120.400 0.053 0.000 2.206 96 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 96 K C 1.636 178.204 176.600 -0.055 0.000 1.047 96 K CA 1.788 58.094 56.287 0.032 0.000 0.933 96 K CB 0.014 32.490 32.500 -0.040 0.000 0.721 96 K HN 0.078 nan 8.250 nan 0.000 0.471 97 R N 0.575 121.002 120.500 -0.122 0.000 2.397 97 R HA 0.055 4.395 4.340 -0.000 0.000 0.241 97 R C 0.423 176.701 176.300 -0.036 0.000 0.914 97 R CA 0.621 56.637 56.100 -0.141 0.000 1.071 97 R CB 0.360 30.536 30.300 -0.207 0.000 1.116 97 R HN 0.410 nan 8.270 nan 0.000 0.524 98 T N -1.587 112.970 114.554 0.004 0.000 2.802 98 T HA 0.132 4.482 4.350 -0.000 0.000 0.305 98 T C 1.917 176.632 174.700 0.026 0.000 1.053 98 T CA -0.443 61.669 62.100 0.020 0.000 1.058 98 T CB 1.009 69.901 68.868 0.040 0.000 0.988 98 T HN -0.050 nan 8.240 nan 0.000 0.539 99 L N 0.868 122.103 121.223 0.020 0.000 2.021 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 99 L C 2.883 179.773 176.870 0.033 0.000 1.074 99 L CA 2.191 57.049 54.840 0.030 0.000 0.760 99 L CB -0.636 41.432 42.059 0.014 0.000 0.889 99 L HN 0.803 nan 8.230 nan 0.000 0.433 100 M N -0.240 119.353 119.600 -0.013 0.000 2.126 100 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 100 M C 2.193 178.496 176.300 0.006 0.000 1.073 100 M CA 2.474 57.743 55.300 -0.053 0.000 1.103 100 M CB -0.664 31.826 32.600 -0.182 0.000 1.284 100 M HN 0.236 nan 8.290 nan 0.000 0.420 101 G N -0.607 108.192 108.800 -0.002 0.000 2.442 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 101 G C 1.223 176.203 174.900 0.133 0.000 1.141 101 G CA 1.372 46.501 45.100 0.049 0.000 0.763 101 G HN 0.601 nan 8.290 nan 0.000 0.554 102 E N 0.306 120.586 120.200 0.133 0.000 2.160 102 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 102 E C 2.388 179.116 176.600 0.213 0.000 0.991 102 E CA 0.754 57.266 56.400 0.186 0.000 0.810 102 E CB -0.229 29.553 29.700 0.138 0.000 0.742 102 E HN 0.569 nan 8.360 nan 0.000 0.466 103 I N -0.402 120.302 120.570 0.224 0.000 2.480 103 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 103 I C 1.981 178.325 176.117 0.378 0.000 1.124 103 I CA 0.391 61.889 61.300 0.330 0.000 1.444 103 I CB -0.126 38.040 38.000 0.277 0.000 1.098 103 I HN 0.108 nan 8.210 nan 0.000 0.428 104 L N 0.812 122.205 121.223 0.284 0.000 2.187 104 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 104 L C 1.812 178.811 176.870 0.215 0.000 1.100 104 L CA 1.066 56.083 54.840 0.294 0.000 0.765 104 L CB -0.690 41.464 42.059 0.157 0.000 0.904 104 L HN 0.363 nan 8.230 nan 0.000 0.437 105 N N -0.993 117.755 118.700 0.080 0.000 2.571 105 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 105 N C 0.867 176.203 175.510 -0.291 0.000 1.154 105 N CA 0.814 53.773 53.050 -0.151 0.000 0.907 105 N CB 0.175 38.465 38.487 -0.327 0.000 0.977 105 N HN 0.380 nan 8.380 nan 0.000 0.449 106 Y N -0.934 119.311 120.300 -0.092 0.000 2.458 106 Y HA 0.211 4.761 4.550 -0.000 0.000 0.256 106 Y C -0.311 175.225 175.900 -0.606 0.000 1.159 106 Y CA -0.149 57.752 58.100 -0.331 0.000 1.261 106 Y CB 0.253 38.486 38.460 -0.377 0.000 1.119 106 Y HN -0.093 nan 8.280 nan 0.000 0.524 107 Y N -2.245 118.118 120.300 0.106 0.000 2.581 107 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 107 Y C 0.656 176.585 175.900 0.049 0.000 1.036 107 Y CA -1.050 57.086 58.100 0.059 0.000 1.042 107 Y CB 1.500 40.013 38.460 0.088 0.000 1.289 107 Y HN -0.217 nan 8.280 nan 0.000 0.471 108 A N -0.218 122.698 122.820 0.161 0.000 2.197 108 A HA 0.238 4.558 4.320 -0.000 0.000 0.210 108 A C -0.137 177.680 177.584 0.389 0.000 1.180 108 A CA 0.371 52.502 52.037 0.156 0.000 0.846 108 A CB -0.212 18.785 19.000 -0.005 0.000 0.884 108 A HN 0.844 nan 8.150 nan 0.000 0.487 109 H N -1.134 118.046 119.070 0.183 0.000 2.622 109 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 109 H C -1.011 174.452 175.328 0.225 0.000 1.151 109 H CA -0.971 55.159 56.048 0.135 0.000 1.184 109 H CB 1.502 31.170 29.762 -0.158 0.000 1.643 109 H HN 0.608 nan 8.280 nan 0.000 0.531 110 W N 1.381 122.801 121.300 0.200 0.000 3.118 110 W HA 0.647 5.307 4.660 -0.000 0.000 0.328 110 W C -1.782 174.685 176.519 -0.087 0.000 1.239 110 W CA -1.085 56.257 57.345 -0.005 0.000 1.176 110 W CB 1.641 31.122 29.460 0.034 0.000 1.433 110 W HN 0.576 nan 8.180 nan 0.000 0.562 111 S N 0.725 116.024 115.700 -0.668 0.000 2.552 111 S HA 0.748 5.218 4.470 -0.000 0.000 0.272 111 S C -0.487 173.368 174.600 -1.242 0.000 1.150 111 S CA 0.567 57.855 58.200 -1.521 0.000 0.849 111 S CB 0.988 63.244 63.200 -1.574 0.000 1.113 111 S HN 2.142 nan 8.310 nan 0.000 0.458 112 G N 1.840 110.005 108.800 -1.059 0.000 2.354 112 G HA2 0.226 4.186 3.960 -0.000 0.000 0.582 112 G HA3 0.226 4.186 3.960 -0.000 0.000 0.582 112 G C -0.782 174.455 174.900 0.562 0.000 1.316 112 G CA -0.250 44.789 45.100 -0.103 0.000 0.995 112 G HN 1.073 nan 8.290 nan 0.000 0.573 113 S N -1.042 114.927 115.700 0.448 0.000 2.693 113 S HA 0.832 5.302 4.470 -0.000 0.000 0.276 113 S C 0.239 174.968 174.600 0.215 0.000 1.192 113 S CA -0.379 58.025 58.200 0.341 0.000 0.994 113 S CB 1.061 64.371 63.200 0.184 0.000 1.012 113 S HN 0.636 nan 8.310 nan 0.000 0.550 114 I N 1.137 121.744 120.570 0.063 0.000 2.582 114 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 114 I C -0.626 175.429 176.117 -0.104 0.000 1.066 114 I CA -0.619 60.615 61.300 -0.110 0.000 1.053 114 I CB 2.079 39.965 38.000 -0.191 0.000 1.241 114 I HN 0.335 nan 8.210 nan 0.000 0.421 115 K N 6.608 126.926 120.400 -0.136 0.000 2.292 115 K HA 0.520 4.840 4.320 -0.000 0.000 0.270 115 K C -1.054 175.464 176.600 -0.136 0.000 1.062 115 K CA -0.427 55.795 56.287 -0.109 0.000 0.916 115 K CB 1.187 33.627 32.500 -0.101 0.000 1.166 115 K HN 0.447 nan 8.250 nan 0.000 0.458 116 L N 3.728 124.873 121.223 -0.130 0.000 2.270 116 L HA 0.210 4.550 4.340 -0.000 0.000 0.286 116 L C -0.122 176.472 176.870 -0.460 0.000 1.059 116 L CA -0.395 54.291 54.840 -0.256 0.000 0.839 116 L CB 0.838 42.830 42.059 -0.113 0.000 1.221 116 L HN 0.529 nan 8.230 nan 0.000 0.431 117 T N 2.885 117.209 114.554 -0.384 0.000 2.771 117 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 117 T C -0.406 174.059 174.700 -0.391 0.000 0.954 117 T CA -0.112 61.809 62.100 -0.298 0.000 1.045 117 T CB 0.486 69.287 68.868 -0.111 0.000 0.917 117 T HN 0.051 nan 8.240 nan 0.000 0.484 118 F N 1.722 121.617 119.950 -0.091 0.000 2.458 118 F HA 0.464 4.991 4.527 -0.000 0.000 0.336 118 F C 0.839 176.525 175.800 -0.190 0.000 1.114 118 F CA -0.842 57.090 58.000 -0.114 0.000 0.987 118 F CB 1.775 40.651 39.000 -0.206 0.000 1.130 118 F HN 0.356 nan 8.300 nan 0.000 0.458 119 T N 4.085 118.855 114.554 0.359 0.000 2.792 119 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 119 T C -1.062 174.015 174.700 0.629 0.000 0.990 119 T CA -0.429 61.932 62.100 0.436 0.000 0.960 119 T CB 0.681 69.790 68.868 0.401 0.000 0.939 119 T HN 0.305 nan 8.240 nan 0.000 0.439 120 F N 2.638 122.964 119.950 0.627 0.000 2.445 120 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 120 F C 0.662 176.603 175.800 0.236 0.000 1.101 120 F CA -1.227 57.021 58.000 0.414 0.000 1.177 120 F CB 0.287 39.459 39.000 0.285 0.000 1.110 120 F HN 0.600 nan 8.300 nan 0.000 0.522 121 C N 5.491 124.553 119.300 -0.398 0.000 2.884 121 C HA 0.361 4.821 4.460 -0.000 0.000 0.287 121 C C 1.551 176.203 174.990 -0.563 0.000 1.310 121 C CA -0.128 58.687 59.018 -0.338 0.000 1.725 121 C CB -1.472 26.163 27.740 -0.174 0.000 2.060 121 C HN 1.019 nan 8.230 nan 0.000 0.618 122 G N 1.396 109.414 108.800 -1.303 0.000 2.529 122 G HA2 0.357 4.317 3.960 -0.000 0.000 0.277 122 G HA3 0.357 4.317 3.960 -0.000 0.000 0.277 122 G C 0.387 175.137 174.900 -0.249 0.000 1.383 122 G CA 0.259 44.870 45.100 -0.814 0.000 1.050 122 G HN 0.559 nan 8.290 nan 0.000 0.526 123 S N -1.583 114.105 115.700 -0.020 0.000 2.645 123 S HA 0.466 4.936 4.470 -0.000 0.000 0.266 123 S C 1.431 176.113 174.600 0.137 0.000 1.258 123 S CA 0.198 58.427 58.200 0.049 0.000 0.990 123 S CB 1.465 64.695 63.200 0.050 0.000 0.967 123 S HN 1.271 nan 8.310 nan 0.000 0.556 124 A N 0.604 123.485 122.820 0.101 0.000 2.209 124 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 124 A C 1.761 179.406 177.584 0.102 0.000 1.158 124 A CA 0.652 52.756 52.037 0.112 0.000 0.742 124 A CB -0.668 18.378 19.000 0.077 0.000 0.790 124 A HN 0.737 nan 8.150 nan 0.000 0.472 125 M N -0.697 118.960 119.600 0.095 0.000 2.516 125 M HA 0.259 4.739 4.480 -0.000 0.000 0.259 125 M C 1.140 177.488 176.300 0.079 0.000 1.146 125 M CA 0.076 55.419 55.300 0.072 0.000 1.122 125 M CB -1.240 31.392 32.600 0.054 0.000 1.341 125 M HN 0.338 nan 8.290 nan 0.000 0.478 126 A N 1.730 124.634 122.820 0.139 0.000 2.440 126 A HA 0.445 4.765 4.320 -0.000 0.000 0.251 126 A C 0.650 178.244 177.584 0.016 0.000 1.089 126 A CA 0.047 52.169 52.037 0.141 0.000 0.779 126 A CB -0.086 19.120 19.000 0.344 0.000 1.022 126 A HN 0.478 nan 8.150 nan 0.000 0.492 127 T N -0.776 113.728 114.554 -0.083 0.000 2.887 127 T HA 0.903 5.253 4.350 -0.000 0.000 0.292 127 T C -0.136 174.411 174.700 -0.255 0.000 1.087 127 T CA -0.156 61.833 62.100 -0.185 0.000 1.009 127 T CB 1.878 70.686 68.868 -0.099 0.000 1.203 127 T HN 2.312 nan 8.240 nan 0.000 0.518 128 G N 0.405 109.022 108.800 -0.304 0.000 2.328 128 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 128 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 128 G C -2.263 172.451 174.900 -0.310 0.000 1.435 128 G CA -1.091 43.848 45.100 -0.268 0.000 0.865 128 G HN 0.772 nan 8.290 nan 0.000 0.601 129 K N 0.323 120.611 120.400 -0.186 0.000 2.507 129 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 129 K C -0.710 175.843 176.600 -0.077 0.000 0.943 129 K CA -0.600 55.595 56.287 -0.153 0.000 0.808 129 K CB 2.398 34.866 32.500 -0.053 0.000 1.142 129 K HN 0.371 nan 8.250 nan 0.000 0.426 130 L N 3.294 124.454 121.223 -0.104 0.000 2.330 130 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 130 L C -0.627 176.290 176.870 0.079 0.000 1.013 130 L CA -1.169 53.650 54.840 -0.035 0.000 0.816 130 L CB 1.591 43.593 42.059 -0.094 0.000 1.287 130 L HN 0.460 nan 8.230 nan 0.000 0.435 131 L N 3.715 124.983 121.223 0.075 0.000 2.277 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 131 L C -1.047 175.896 176.870 0.121 0.000 1.028 131 L CA -0.457 54.465 54.840 0.135 0.000 0.835 131 L CB 0.751 42.878 42.059 0.114 0.000 1.215 131 L HN 0.519 nan 8.230 nan 0.000 0.425 132 L N 5.987 127.298 121.223 0.148 0.000 2.259 132 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 132 L C 0.280 177.281 176.870 0.219 0.000 1.051 132 L CA -0.131 54.778 54.840 0.116 0.000 0.824 132 L CB 1.040 43.196 42.059 0.162 0.000 1.206 132 L HN 0.657 nan 8.230 nan 0.000 0.429 133 A N 3.390 126.331 122.820 0.202 0.000 2.337 133 A HA 0.712 5.032 4.320 -0.000 0.000 0.331 133 A C -1.587 176.162 177.584 0.275 0.000 1.137 133 A CA -0.423 51.761 52.037 0.243 0.000 0.807 133 A CB 1.298 20.393 19.000 0.157 0.000 1.250 133 A HN 0.571 nan 8.150 nan 0.000 0.468 134 Y N 1.060 121.447 120.300 0.146 0.000 2.346 134 Y HA 0.595 5.145 4.550 -0.000 0.000 0.332 134 Y C -0.776 175.185 175.900 0.102 0.000 0.985 134 Y CA -0.793 57.388 58.100 0.134 0.000 1.112 134 Y CB 1.862 40.415 38.460 0.155 0.000 1.170 134 Y HN 0.462 nan 8.280 nan 0.000 0.447 135 S N 9.066 124.474 115.700 -0.487 0.000 2.474 135 S HA 0.489 4.959 4.470 -0.000 0.000 0.321 135 S C -2.729 171.483 174.600 -0.645 0.000 1.080 135 S CA -1.336 56.577 58.200 -0.478 0.000 1.106 135 S CB 1.345 64.435 63.200 -0.184 0.000 0.984 135 S HN 0.518 nan 8.310 nan 0.000 0.464 136 P HA 0.240 nan 4.420 nan 0.000 0.270 136 P C -2.460 174.731 177.300 -0.183 0.000 1.223 136 P CA -1.052 61.828 63.100 -0.367 0.000 0.785 136 P CB -0.327 31.235 31.700 -0.230 0.000 0.923 137 P HA 0.117 nan 4.420 nan 0.000 0.267 137 P C 0.888 178.148 177.300 -0.067 0.000 1.201 137 P CA 0.973 64.036 63.100 -0.062 0.000 0.775 137 P CB 0.151 31.819 31.700 -0.053 0.000 0.854 138 G N -0.455 108.318 108.800 -0.043 0.000 3.288 138 G HA2 0.105 4.065 3.960 -0.000 0.000 0.195 138 G HA3 0.105 4.065 3.960 -0.000 0.000 0.195 138 G C -0.016 174.867 174.900 -0.028 0.000 1.093 138 G CA 0.236 45.312 45.100 -0.039 0.000 0.852 138 G HN 0.847 nan 8.290 nan 0.000 0.453 139 A N 0.126 122.927 122.820 -0.031 0.000 2.387 139 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 139 A C -0.715 176.862 177.584 -0.011 0.000 1.165 139 A CA -0.230 51.794 52.037 -0.022 0.000 0.814 139 A CB 0.886 19.867 19.000 -0.032 0.000 1.357 139 A HN 0.160 nan 8.150 nan 0.000 0.443 140 D N 0.192 120.590 120.400 -0.003 0.000 2.368 140 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 140 D C 0.181 176.489 176.300 0.014 0.000 1.169 140 D CA 0.204 54.209 54.000 0.010 0.000 0.906 140 D CB 0.914 41.721 40.800 0.013 0.000 1.187 140 D HN 0.186 nan 8.370 nan 0.000 0.435 141 V N 2.835 122.767 119.914 0.030 0.000 2.673 141 V HA 0.009 4.129 4.120 -0.000 0.000 0.303 141 V C -1.871 174.263 176.094 0.068 0.000 1.046 141 V CA -0.925 61.403 62.300 0.047 0.000 1.126 141 V CB 0.098 31.953 31.823 0.054 0.000 0.934 141 V HN 0.428 nan 8.190 nan 0.000 0.487 142 P HA 0.056 nan 4.420 nan 0.000 0.258 142 P C 0.286 177.735 177.300 0.248 0.000 1.187 142 P CA 0.424 63.591 63.100 0.111 0.000 0.767 142 P CB 0.613 32.384 31.700 0.118 0.000 0.770 143 A N 3.178 126.087 122.820 0.148 0.000 2.081 143 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 143 A C 0.993 178.742 177.584 0.275 0.000 1.158 143 A CA 1.270 53.434 52.037 0.212 0.000 0.724 143 A CB -0.310 18.749 19.000 0.099 0.000 0.826 143 A HN 0.527 nan 8.150 nan 0.000 0.463 144 T N -4.959 109.560 114.554 -0.058 0.000 2.907 144 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 144 T C 0.572 174.587 174.700 -1.141 0.000 1.066 144 T CA -0.499 61.369 62.100 -0.387 0.000 1.012 144 T CB 1.754 70.491 68.868 -0.218 0.000 1.184 144 T HN 0.143 nan 8.240 nan 0.000 0.522 145 R N 0.384 120.118 120.500 -1.277 0.000 2.115 145 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 145 R C 2.276 178.120 176.300 -0.760 0.000 1.111 145 R CA 1.418 56.701 56.100 -1.362 0.000 0.976 145 R CB -0.214 29.660 30.300 -0.710 0.000 0.870 145 R HN 0.773 nan 8.270 nan 0.000 0.445 146 K N 0.458 120.565 120.400 -0.488 0.000 2.057 146 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 146 K C 1.938 178.353 176.600 -0.307 0.000 1.049 146 K CA 1.762 57.854 56.287 -0.325 0.000 0.931 146 K CB 0.025 32.394 32.500 -0.217 0.000 0.714 146 K HN 0.319 nan 8.250 nan 0.000 0.440 147 Q N -0.239 119.377 119.800 -0.307 0.000 2.079 147 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 147 Q C 2.160 178.022 176.000 -0.230 0.000 0.974 147 Q CA 1.426 57.099 55.803 -0.218 0.000 0.840 147 Q CB -0.134 28.509 28.738 -0.158 0.000 0.898 147 Q HN 0.419 nan 8.270 nan 0.000 0.430 148 A N 1.430 124.045 122.820 -0.342 0.000 1.930 148 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 148 A C 2.030 179.442 177.584 -0.286 0.000 1.175 148 A CA 1.177 53.061 52.037 -0.256 0.000 0.627 148 A CB -0.579 18.233 19.000 -0.314 0.000 0.815 148 A HN 0.415 nan 8.150 nan 0.000 0.443 149 M N -0.285 119.054 119.600 -0.434 0.000 2.358 149 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 149 M C 1.334 177.377 176.300 -0.427 0.000 1.064 149 M CA 1.497 56.433 55.300 -0.606 0.000 1.093 149 M CB -0.476 31.805 32.600 -0.530 0.000 1.401 149 M HN 0.407 nan 8.290 nan 0.000 0.440 150 L N 0.178 121.265 121.223 -0.227 0.000 2.376 150 L HA 0.066 4.406 4.340 -0.000 0.000 0.219 150 L C 1.528 178.378 176.870 -0.034 0.000 1.133 150 L CA 0.251 55.026 54.840 -0.108 0.000 0.816 150 L CB -0.750 41.250 42.059 -0.099 0.000 0.933 150 L HN 0.359 nan 8.230 nan 0.000 0.449 151 G N -1.083 107.698 108.800 -0.031 0.000 2.557 151 G HA2 0.236 4.196 3.960 -0.000 0.000 0.302 151 G HA3 0.236 4.196 3.960 -0.000 0.000 0.302 151 G C -0.426 174.579 174.900 0.176 0.000 1.311 151 G CA -0.382 44.731 45.100 0.022 0.000 1.030 151 G HN -0.086 nan 8.290 nan 0.000 0.509 152 T N 1.686 116.336 114.554 0.159 0.000 2.759 152 T HA 0.210 4.560 4.350 -0.000 0.000 0.273 152 T C 0.118 174.994 174.700 0.293 0.000 0.938 152 T CA 0.415 62.652 62.100 0.229 0.000 1.197 152 T CB -0.806 68.243 68.868 0.301 0.000 0.887 152 T HN 0.632 nan 8.240 nan 0.000 0.540 153 H N 1.870 121.006 119.070 0.109 0.000 2.797 153 H HA 0.786 5.342 4.556 -0.000 0.000 0.362 153 H C -0.932 174.464 175.328 0.114 0.000 1.183 153 H CA -1.918 54.198 56.048 0.114 0.000 1.197 153 H CB 1.541 31.343 29.762 0.068 0.000 1.835 153 H HN 0.454 nan 8.280 nan 0.000 0.567 154 M N 1.949 121.640 119.600 0.152 0.000 2.213 154 M HA 0.408 4.888 4.480 -0.000 0.000 0.286 154 M C -2.025 174.389 176.300 0.190 0.000 1.008 154 M CA -0.421 54.940 55.300 0.102 0.000 0.937 154 M CB 0.946 33.632 32.600 0.143 0.000 1.600 154 M HN 0.571 nan 8.290 nan 0.000 0.450 155 I N 5.050 125.719 120.570 0.166 0.000 2.281 155 I HA 0.197 4.367 4.170 -0.000 0.000 0.293 155 I C -1.163 175.104 176.117 0.250 0.000 1.085 155 I CA -0.262 61.157 61.300 0.199 0.000 1.257 155 I CB 0.297 38.389 38.000 0.154 0.000 1.430 155 I HN 0.750 nan 8.210 nan 0.000 0.489 156 W N 8.367 129.703 121.300 0.059 0.000 2.335 156 W HA 0.266 4.926 4.660 -0.000 0.000 0.306 156 W C -0.446 176.090 176.519 0.027 0.000 1.216 156 W CA -1.060 56.319 57.345 0.057 0.000 1.237 156 W CB 0.631 30.138 29.460 0.079 0.000 1.243 156 W HN 0.403 nan 8.180 nan 0.000 0.493 157 D N 6.286 126.822 120.400 0.227 0.000 2.392 157 D HA 0.260 4.900 4.640 -0.000 0.000 0.228 157 D C -0.103 176.126 176.300 -0.119 0.000 1.074 157 D CA -0.334 53.640 54.000 -0.044 0.000 0.838 157 D CB 0.494 41.320 40.800 0.044 0.000 1.067 157 D HN 0.324 nan 8.370 nan 0.000 0.511 158 I N 3.596 123.883 120.570 -0.472 0.000 2.618 158 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 158 I C 1.353 177.405 176.117 -0.108 0.000 1.146 158 I CA 0.433 61.502 61.300 -0.385 0.000 1.425 158 I CB 0.778 38.297 38.000 -0.802 0.000 1.383 158 I HN 0.542 nan 8.210 nan 0.000 0.562 159 G N 4.402 113.238 108.800 0.059 0.000 2.604 159 G HA2 0.289 4.249 3.960 -0.000 0.000 0.242 159 G HA3 0.289 4.249 3.960 -0.000 0.000 0.242 159 G C 0.298 175.275 174.900 0.128 0.000 1.208 159 G CA -0.705 44.440 45.100 0.075 0.000 0.912 159 G HN 0.445 nan 8.290 nan 0.000 0.502 160 L N 0.396 121.682 121.223 0.106 0.000 2.042 160 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 160 L C 1.000 177.948 176.870 0.129 0.000 1.076 160 L CA 0.937 55.840 54.840 0.105 0.000 0.749 160 L CB -0.334 41.770 42.059 0.077 0.000 0.893 160 L HN 0.275 nan 8.230 nan 0.000 0.432 161 Q N 0.738 120.624 119.800 0.142 0.000 2.348 161 Q HA 0.033 4.373 4.340 -0.000 0.000 0.251 161 Q C 1.397 177.542 176.000 0.241 0.000 1.113 161 Q CA 0.411 56.306 55.803 0.153 0.000 0.902 161 Q CB 1.076 29.894 28.738 0.133 0.000 1.333 161 Q HN 0.362 nan 8.270 nan 0.000 0.457 162 S N 1.247 117.086 115.700 0.232 0.000 2.359 162 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 162 S C 0.904 175.732 174.600 0.380 0.000 1.035 162 S CA 0.636 59.038 58.200 0.336 0.000 1.018 162 S CB 0.147 63.497 63.200 0.250 0.000 0.876 162 S HN 0.374 nan 8.310 nan 0.000 0.448 163 S N 0.155 115.954 115.700 0.164 0.000 2.646 163 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 163 S C -0.412 174.066 174.600 -0.203 0.000 1.222 163 S CA -0.555 57.635 58.200 -0.016 0.000 1.014 163 S CB 1.368 64.542 63.200 -0.044 0.000 0.991 163 S HN 0.680 nan 8.310 nan 0.000 0.533 164 C N 2.468 121.475 119.300 -0.490 0.000 2.701 164 C HA 0.630 5.090 4.460 -0.000 0.000 0.336 164 C C -1.022 173.798 174.990 -0.282 0.000 1.123 164 C CA -0.420 58.291 59.018 -0.512 0.000 1.326 164 C CB 0.021 27.044 27.740 -1.195 0.000 1.833 164 C HN 0.663 nan 8.230 nan 0.000 0.473 165 V N 6.217 126.050 119.914 -0.135 0.000 2.439 165 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 165 V C -0.135 175.969 176.094 0.018 0.000 1.039 165 V CA -0.438 61.819 62.300 -0.071 0.000 0.913 165 V CB 1.437 33.219 31.823 -0.068 0.000 0.983 165 V HN 0.722 nan 8.190 nan 0.000 0.460 166 L N 6.362 127.628 121.223 0.071 0.000 2.335 166 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 166 L C -0.180 176.737 176.870 0.079 0.000 1.037 166 L CA -0.005 54.926 54.840 0.152 0.000 0.895 166 L CB 0.616 42.891 42.059 0.359 0.000 1.266 166 L HN 0.805 nan 8.230 nan 0.000 0.439 167 C N 6.339 125.664 119.300 0.043 0.000 2.555 167 C HA 0.386 4.846 4.460 -0.000 0.000 0.385 167 C C 0.713 175.701 174.990 -0.003 0.000 1.296 167 C CA -0.734 58.291 59.018 0.011 0.000 1.757 167 C CB -1.305 26.444 27.740 0.014 0.000 2.445 167 C HN 0.700 nan 8.230 nan 0.000 0.571 168 I N 10.239 130.770 120.570 -0.066 0.000 2.294 168 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 168 I C -1.524 174.524 176.117 -0.115 0.000 1.098 168 I CA -1.300 59.857 61.300 -0.239 0.000 1.277 168 I CB 0.547 38.309 38.000 -0.396 0.000 1.434 168 I HN 0.560 nan 8.210 nan 0.000 0.498 169 P HA -0.142 nan 4.420 nan 0.000 0.269 169 P C -0.600 176.786 177.300 0.144 0.000 1.209 169 P CA -0.277 62.879 63.100 0.092 0.000 0.776 169 P CB 0.761 32.527 31.700 0.111 0.000 0.876 170 W N 5.774 127.093 121.300 0.032 0.000 2.497 170 W HA 0.289 4.949 4.660 -0.000 0.000 0.354 170 W C -1.197 175.327 176.519 0.008 0.000 1.111 170 W CA -0.376 56.980 57.345 0.017 0.000 1.510 170 W CB -0.282 29.164 29.460 -0.024 0.000 1.466 170 W HN 0.238 nan 8.180 nan 0.000 0.409 171 I N 6.032 126.422 120.570 -0.300 0.000 2.578 171 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 171 I C 0.375 176.205 176.117 -0.477 0.000 1.156 171 I CA -0.041 61.109 61.300 -0.250 0.000 1.165 171 I CB 0.415 38.395 38.000 -0.032 0.000 1.567 171 I HN 0.140 nan 8.210 nan 0.000 0.546 172 S N 2.292 117.525 115.700 -0.778 0.000 2.648 172 S HA 0.341 4.811 4.470 -0.000 0.000 0.305 172 S C 0.937 175.324 174.600 -0.355 0.000 1.094 172 S CA -0.592 57.188 58.200 -0.700 0.000 0.983 172 S CB 1.736 64.229 63.200 -1.179 0.000 1.101 172 S HN 0.635 nan 8.310 nan 0.000 0.514 173 Q N 1.138 120.761 119.800 -0.294 0.000 2.033 173 Q HA 0.072 4.412 4.340 -0.000 0.000 0.196 173 Q C 0.748 176.639 176.000 -0.181 0.000 0.970 173 Q CA 1.083 56.762 55.803 -0.207 0.000 0.828 173 Q CB -1.071 27.545 28.738 -0.204 0.000 0.895 173 Q HN 0.714 nan 8.270 nan 0.000 0.440 174 T N -1.755 112.705 114.554 -0.156 0.000 2.899 174 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 174 T C 0.715 175.410 174.700 -0.009 0.000 1.004 174 T CA -0.599 61.454 62.100 -0.079 0.000 1.043 174 T CB 0.951 69.824 68.868 0.008 0.000 1.013 174 T HN 0.155 nan 8.240 nan 0.000 0.518 175 H N 0.185 119.277 119.070 0.037 0.000 2.423 175 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 175 H C -0.103 175.007 175.328 -0.363 0.000 1.075 175 H CA 1.323 57.287 56.048 -0.140 0.000 1.342 175 H CB 0.030 29.639 29.762 -0.256 0.000 1.395 175 H HN 0.585 nan 8.280 nan 0.000 0.530 176 Y N -0.600 119.748 120.300 0.081 0.000 2.633 176 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 176 Y C 0.301 176.154 175.900 -0.078 0.000 1.045 176 Y CA -0.893 57.142 58.100 -0.108 0.000 1.098 176 Y CB 1.702 40.044 38.460 -0.197 0.000 1.296 176 Y HN -0.249 nan 8.280 nan 0.000 0.494 177 R N 0.654 121.118 120.500 -0.060 0.000 2.808 177 R HA 0.609 4.949 4.340 -0.000 0.000 0.272 177 R C -1.645 174.699 176.300 0.073 0.000 0.995 177 R CA -1.042 54.983 56.100 -0.126 0.000 0.917 177 R CB 2.065 32.141 30.300 -0.374 0.000 1.217 177 R HN 0.524 nan 8.270 nan 0.000 0.471 178 L N 2.348 123.738 121.223 0.279 0.000 2.371 178 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 178 L C 1.880 179.122 176.870 0.619 0.000 1.124 178 L CA -0.390 54.703 54.840 0.422 0.000 0.816 178 L CB 1.330 43.571 42.059 0.303 0.000 1.129 178 L HN 0.633 nan 8.230 nan 0.000 0.448 179 V N -0.012 120.232 119.914 0.551 0.000 2.515 179 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 179 V C 1.373 177.612 176.094 0.240 0.000 1.058 179 V CA 1.036 63.543 62.300 0.345 0.000 1.064 179 V CB -0.601 31.356 31.823 0.224 0.000 0.675 179 V HN 0.886 nan 8.190 nan 0.000 0.461 180 Q N 1.203 121.140 119.800 0.230 0.000 2.938 180 Q HA 0.218 4.558 4.340 -0.000 0.000 0.343 180 Q C 0.406 176.527 176.000 0.202 0.000 1.185 180 Q CA 0.090 55.994 55.803 0.170 0.000 0.939 180 Q CB -1.089 27.725 28.738 0.126 0.000 1.480 180 Q HN 0.777 nan 8.270 nan 0.000 0.442 181 Q N 1.384 121.335 119.800 0.251 0.000 2.304 181 Q HA -0.044 4.296 4.340 -0.000 0.000 0.315 181 Q C -0.417 175.700 176.000 0.195 0.000 1.075 181 Q CA 1.055 57.015 55.803 0.261 0.000 0.988 181 Q CB 0.443 29.366 28.738 0.307 0.000 1.146 181 Q HN 0.584 nan 8.270 nan 0.000 0.383 182 D N 0.152 120.665 120.400 0.188 0.000 2.650 182 D HA 0.091 4.731 4.640 -0.000 0.000 0.255 182 D C 0.382 176.775 176.300 0.155 0.000 1.135 182 D CA -0.669 53.426 54.000 0.159 0.000 1.099 182 D CB 0.349 41.244 40.800 0.158 0.000 1.273 182 D HN 0.384 nan 8.370 nan 0.000 0.628 183 E N -1.262 119.022 120.200 0.140 0.000 2.150 183 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 183 E C 1.599 178.277 176.600 0.131 0.000 0.985 183 E CA 1.098 57.571 56.400 0.121 0.000 0.814 183 E CB -0.463 29.300 29.700 0.105 0.000 0.752 183 E HN 0.539 nan 8.360 nan 0.000 0.466 184 Y N 0.980 121.306 120.300 0.045 0.000 2.145 184 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 184 Y C 1.690 177.605 175.900 0.025 0.000 1.145 184 Y CA 2.089 60.206 58.100 0.029 0.000 1.148 184 Y CB -0.500 37.977 38.460 0.028 0.000 0.981 184 Y HN 0.126 nan 8.280 nan 0.000 0.507 185 T N -1.196 113.377 114.554 0.032 0.000 3.327 185 T HA 0.226 4.576 4.350 -0.000 0.000 0.241 185 T C 0.428 175.141 174.700 0.021 0.000 0.907 185 T CA 0.107 62.178 62.100 -0.048 0.000 0.931 185 T CB -0.586 68.344 68.868 0.103 0.000 1.112 185 T HN 0.232 nan 8.240 nan 0.000 0.589 186 S N 0.199 115.896 115.700 -0.004 0.000 2.568 186 S HA 0.519 4.989 4.470 -0.000 0.000 0.282 186 S C 1.307 175.931 174.600 0.039 0.000 1.338 186 S CA -0.038 58.195 58.200 0.054 0.000 1.045 186 S CB 0.431 63.652 63.200 0.034 0.000 0.873 186 S HN 0.688 nan 8.310 nan 0.000 0.516 187 A N 3.123 126.026 122.820 0.139 0.000 2.192 187 A HA 0.662 4.982 4.320 -0.000 0.000 0.208 187 A C 1.100 178.824 177.584 0.232 0.000 1.220 187 A CA 0.691 52.834 52.037 0.176 0.000 0.900 187 A CB -0.609 18.598 19.000 0.345 0.000 0.937 187 A HN 1.904 nan 8.150 nan 0.000 0.487 188 G N -0.197 108.719 108.800 0.193 0.000 2.362 188 G HA2 0.203 4.163 3.960 -0.000 0.000 0.517 188 G HA3 0.203 4.163 3.960 -0.000 0.000 0.517 188 G C -0.905 174.137 174.900 0.236 0.000 1.256 188 G CA -0.186 44.997 45.100 0.139 0.000 1.027 188 G HN 1.369 nan 8.290 nan 0.000 0.491 189 N N -2.217 116.589 118.700 0.176 0.000 2.509 189 N HA 0.731 5.471 4.740 -0.000 0.000 0.280 189 N C -1.186 174.481 175.510 0.262 0.000 1.306 189 N CA -0.672 52.515 53.050 0.228 0.000 0.782 189 N CB 2.344 40.903 38.487 0.120 0.000 1.493 189 N HN 0.944 nan 8.380 nan 0.000 0.498 190 V N 0.142 120.152 119.914 0.161 0.000 2.482 190 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 190 V C -0.583 175.377 176.094 -0.223 0.000 1.026 190 V CA -0.590 61.756 62.300 0.076 0.000 0.856 190 V CB 0.993 32.925 31.823 0.182 0.000 1.001 190 V HN 1.001 nan 8.190 nan 0.000 0.424 191 T N 0.947 115.428 114.554 -0.121 0.000 2.841 191 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 191 T C -0.566 173.881 174.700 -0.421 0.000 1.000 191 T CA -0.660 61.258 62.100 -0.303 0.000 0.977 191 T CB 1.551 70.424 68.868 0.009 0.000 0.979 191 T HN 0.679 nan 8.240 nan 0.000 0.446 192 C N 4.352 123.032 119.300 -1.034 0.000 2.382 192 C HA 0.922 5.381 4.460 -0.000 0.000 0.327 192 C C -1.324 173.122 174.990 -0.907 0.000 1.250 192 C CA -0.552 57.897 59.018 -0.948 0.000 1.707 192 C CB -0.571 26.171 27.740 -1.664 0.000 2.272 192 C HN 0.935 nan 8.230 nan 0.000 0.506 193 W N 2.318 123.370 121.300 -0.413 0.000 3.055 193 W HA 0.508 5.168 4.660 -0.000 0.000 0.340 193 W C -1.296 175.040 176.519 -0.305 0.000 1.180 193 W CA -0.658 56.501 57.345 -0.310 0.000 1.077 193 W CB 0.388 29.752 29.460 -0.159 0.000 1.479 193 W HN 0.484 nan 8.180 nan 0.000 0.593 194 Y N 2.059 122.474 120.300 0.191 0.000 2.404 194 Y HA 0.135 4.684 4.550 -0.000 0.000 0.344 194 Y C 1.506 177.452 175.900 0.076 0.000 0.970 194 Y CA -0.367 57.788 58.100 0.091 0.000 1.180 194 Y CB 1.156 39.674 38.460 0.096 0.000 1.138 194 Y HN 0.370 nan 8.280 nan 0.000 0.510 195 Q N 2.040 121.942 119.800 0.172 0.000 2.079 195 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 195 Q C 1.361 177.412 176.000 0.085 0.000 0.974 195 Q CA 2.515 58.378 55.803 0.100 0.000 0.840 195 Q CB 0.198 28.978 28.738 0.069 0.000 0.898 195 Q HN 0.851 nan 8.270 nan 0.000 0.430 196 T N -5.158 109.449 114.554 0.088 0.000 3.426 196 T HA 0.654 5.004 4.350 -0.000 0.000 0.195 196 T C 0.569 175.288 174.700 0.032 0.000 0.963 196 T CA 0.080 62.204 62.100 0.040 0.000 1.154 196 T CB 0.402 69.271 68.868 0.002 0.000 1.377 196 T HN 0.330 nan 8.240 nan 0.000 0.342 197 G N 0.235 109.044 108.800 0.014 0.000 2.328 197 G HA2 0.487 4.447 3.960 -0.000 0.000 0.295 197 G HA3 0.487 4.447 3.960 -0.000 0.000 0.295 197 G C -1.987 172.889 174.900 -0.040 0.000 1.413 197 G CA -1.019 44.048 45.100 -0.054 0.000 0.817 197 G HN 0.619 nan 8.290 nan 0.000 0.546 198 I N 1.615 122.159 120.570 -0.044 0.000 2.310 198 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 198 I C 0.137 176.243 176.117 -0.018 0.000 1.073 198 I CA -0.710 60.577 61.300 -0.022 0.000 1.216 198 I CB 1.187 39.223 38.000 0.060 0.000 1.415 198 I HN 0.126 nan 8.210 nan 0.000 0.480 199 V N 7.350 127.243 119.914 -0.035 0.000 2.607 199 V HA 0.429 4.549 4.120 -0.000 0.000 0.289 199 V C 0.231 176.325 176.094 0.001 0.000 1.053 199 V CA -0.399 61.888 62.300 -0.022 0.000 0.996 199 V CB 1.906 33.711 31.823 -0.031 0.000 0.995 199 V HN 0.392 nan 8.190 nan 0.000 0.476 200 V N 4.627 124.548 119.914 0.011 0.000 2.971 200 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 200 V C -2.392 173.713 176.094 0.018 0.000 1.130 200 V CA -1.368 60.949 62.300 0.027 0.000 0.964 200 V CB 2.171 34.023 31.823 0.048 0.000 1.029 200 V HN 0.793 nan 8.190 nan 0.000 0.427 201 P HA 0.453 nan 4.420 nan 0.000 0.276 201 P C -2.746 174.563 177.300 0.015 0.000 1.261 201 P CA -1.413 61.697 63.100 0.015 0.000 0.800 201 P CB -0.070 31.641 31.700 0.018 0.000 1.066 202 P HA 0.172 nan 4.420 nan 0.000 0.272 202 P C 0.407 177.714 177.300 0.013 0.000 1.223 202 P CA 0.610 63.716 63.100 0.010 0.000 0.784 202 P CB 0.170 31.874 31.700 0.007 0.000 0.923 203 G N 0.600 109.407 108.800 0.013 0.000 2.246 203 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.273 203 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.273 203 G C -0.138 174.772 174.900 0.017 0.000 1.055 203 G CA 0.108 45.216 45.100 0.013 0.000 0.851 203 G HN 0.641 nan 8.290 nan 0.000 0.500 204 T N 0.180 114.747 114.554 0.020 0.000 2.952 204 T HA 0.556 4.906 4.350 -0.000 0.000 0.305 204 T C -2.441 172.276 174.700 0.029 0.000 1.064 204 T CA -0.856 61.259 62.100 0.026 0.000 1.008 204 T CB 2.617 71.506 68.868 0.034 0.000 1.078 204 T HN 0.066 nan 8.240 nan 0.000 0.459 205 P HA 0.132 nan 4.420 nan 0.000 0.267 205 P C 0.450 177.776 177.300 0.043 0.000 1.195 205 P CA -0.086 63.030 63.100 0.026 0.000 0.773 205 P CB 0.502 32.209 31.700 0.011 0.000 0.837 206 N N 0.557 119.285 118.700 0.046 0.000 2.250 206 N HA 0.041 4.781 4.740 -0.000 0.000 0.190 206 N C -0.119 175.440 175.510 0.081 0.000 1.116 206 N CA 0.461 53.550 53.050 0.066 0.000 0.881 206 N CB 0.541 39.066 38.487 0.062 0.000 1.006 206 N HN 0.423 nan 8.380 nan 0.000 0.491 207 K N 0.656 121.090 120.400 0.057 0.000 2.244 207 K HA 0.518 4.838 4.320 -0.000 0.000 0.260 207 K C -0.935 175.678 176.600 0.022 0.000 0.951 207 K CA -0.434 55.882 56.287 0.049 0.000 0.826 207 K CB 2.279 34.796 32.500 0.028 0.000 1.108 207 K HN -0.115 nan 8.250 nan 0.000 0.433 208 C N 1.695 121.016 119.300 0.035 0.000 2.707 208 C HA 0.515 4.975 4.460 -0.000 0.000 0.313 208 C C -0.083 174.863 174.990 -0.072 0.000 1.209 208 C CA -0.929 58.052 59.018 -0.061 0.000 1.635 208 C CB 1.603 29.303 27.740 -0.067 0.000 2.206 208 C HN 0.520 nan 8.230 nan 0.000 0.485 209 V N 2.327 122.132 119.914 -0.182 0.000 2.481 209 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 209 V C -0.316 175.746 176.094 -0.054 0.000 1.042 209 V CA -0.265 61.948 62.300 -0.144 0.000 0.928 209 V CB 1.577 33.218 31.823 -0.303 0.000 0.986 209 V HN 0.668 nan 8.190 nan 0.000 0.462 210 V N 6.273 126.241 119.914 0.090 0.000 2.380 210 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 210 V C -0.122 176.095 176.094 0.205 0.000 1.015 210 V CA -0.412 62.038 62.300 0.250 0.000 0.834 210 V CB 1.402 33.464 31.823 0.398 0.000 1.009 210 V HN 0.633 nan 8.190 nan 0.000 0.428 211 L N 3.746 125.060 121.223 0.152 0.000 2.395 211 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 211 L C 0.130 176.957 176.870 -0.072 0.000 1.133 211 L CA -0.088 54.730 54.840 -0.037 0.000 0.812 211 L CB 1.206 43.155 42.059 -0.183 0.000 1.125 211 L HN 0.685 nan 8.230 nan 0.000 0.452 212 C N 2.996 122.119 119.300 -0.296 0.000 2.408 212 C HA 0.676 5.136 4.460 -0.000 0.000 0.321 212 C C -0.519 174.114 174.990 -0.594 0.000 1.245 212 C CA -0.674 58.162 59.018 -0.303 0.000 1.523 212 C CB 0.083 27.776 27.740 -0.079 0.000 2.178 212 C HN 0.555 nan 8.230 nan 0.000 0.488 213 F N 3.875 123.680 119.950 -0.241 0.000 2.508 213 F HA 0.742 5.269 4.527 0.000 0.000 0.325 213 F C 0.501 176.178 175.800 -0.207 0.000 1.090 213 F CA -0.312 57.573 58.000 -0.190 0.000 0.945 213 F CB 1.867 40.760 39.000 -0.179 0.000 1.156 213 F HN 0.818 nan 8.300 nan 0.000 0.463 214 A N 1.812 124.651 122.820 0.031 0.000 2.393 214 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 214 A C -0.923 176.594 177.584 -0.111 0.000 1.050 214 A CA -0.460 51.533 52.037 -0.074 0.000 0.724 214 A CB 1.432 20.391 19.000 -0.068 0.000 1.248 214 A HN 0.890 nan 8.150 nan 0.000 0.424 215 S N 0.329 115.919 115.700 -0.182 0.000 2.588 215 S HA 0.842 5.312 4.470 -0.000 0.000 0.269 215 S C -0.281 174.137 174.600 -0.303 0.000 1.157 215 S CA -0.193 57.882 58.200 -0.208 0.000 0.824 215 S CB 1.067 64.184 63.200 -0.137 0.000 1.126 215 S HN 2.194 nan 8.310 nan 0.000 0.464 216 A N 0.224 122.821 122.820 -0.371 0.000 2.286 216 A HA 0.720 5.040 4.320 -0.000 0.000 0.286 216 A C 0.377 177.851 177.584 -0.183 0.000 1.097 216 A CA -0.550 51.191 52.037 -0.493 0.000 0.821 216 A CB -0.218 18.352 19.000 -0.716 0.000 1.076 216 A HN 1.042 nan 8.150 nan 0.000 0.490 217 C N -0.402 118.861 119.300 -0.061 0.000 2.534 217 C HA 0.302 4.762 4.460 -0.000 0.000 0.398 217 C C 1.961 176.987 174.990 0.060 0.000 1.609 217 C CA 0.145 59.171 59.018 0.013 0.000 1.916 217 C CB 0.565 28.332 27.740 0.045 0.000 1.954 217 C HN 1.034 nan 8.230 nan 0.000 0.508 218 N N 0.974 119.698 118.700 0.040 0.000 2.571 218 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 218 N C 0.382 175.915 175.510 0.038 0.000 1.154 218 N CA 0.944 54.015 53.050 0.035 0.000 0.907 218 N CB -0.389 38.106 38.487 0.014 0.000 0.977 218 N HN 0.779 nan 8.380 nan 0.000 0.449 219 D N -1.623 118.812 120.400 0.059 0.000 2.440 219 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 219 D C -0.526 175.782 176.300 0.012 0.000 1.150 219 D CA -0.620 53.387 54.000 0.011 0.000 0.832 219 D CB -0.463 40.334 40.800 -0.005 0.000 0.992 219 D HN 0.117 nan 8.370 nan 0.000 0.502 220 F N 2.401 122.313 119.950 -0.064 0.000 2.370 220 F HA 0.453 4.980 4.527 -0.000 0.000 0.324 220 F C 0.254 176.027 175.800 -0.046 0.000 1.116 220 F CA -0.022 57.951 58.000 -0.045 0.000 1.123 220 F CB 1.463 40.473 39.000 0.017 0.000 1.238 220 F HN 0.007 nan 8.300 nan 0.000 0.536 221 S N 2.926 118.350 115.700 -0.460 0.000 2.578 221 S HA 0.579 5.049 4.470 -0.000 0.000 0.285 221 S C -1.226 173.206 174.600 -0.281 0.000 1.126 221 S CA -0.707 57.354 58.200 -0.232 0.000 0.878 221 S CB 0.343 63.462 63.200 -0.135 0.000 1.091 221 S HN 0.963 nan 8.310 nan 0.000 0.450 222 V N 0.606 120.375 119.914 -0.243 0.000 3.211 222 V HA 0.822 4.942 4.120 -0.000 0.000 0.319 222 V C 0.798 176.679 176.094 -0.354 0.000 1.096 222 V CA -0.512 61.605 62.300 -0.304 0.000 1.029 222 V CB 1.683 33.092 31.823 -0.690 0.000 1.137 222 V HN 1.229 nan 8.190 nan 0.000 0.453 223 R N -0.190 120.147 120.500 -0.272 0.000 2.880 223 R HA 0.381 4.721 4.340 -0.000 0.000 0.156 223 R C 0.293 176.550 176.300 -0.072 0.000 0.884 223 R CA -0.254 55.709 56.100 -0.227 0.000 1.623 223 R CB 0.483 30.522 30.300 -0.435 0.000 1.687 223 R HN 0.694 nan 8.270 nan 0.000 0.538 224 M N 2.687 122.260 119.600 -0.045 0.000 2.152 224 M HA 0.353 4.833 4.480 -0.000 0.000 0.354 224 M C -1.180 175.165 176.300 0.075 0.000 1.173 224 M CA -0.387 54.841 55.300 -0.120 0.000 1.110 224 M CB 0.957 33.232 32.600 -0.543 0.000 1.366 224 M HN 0.036 nan 8.290 nan 0.000 0.415 225 L N 6.362 127.629 121.223 0.074 0.000 2.559 225 L HA 0.176 4.516 4.340 -0.000 0.000 0.274 225 L C 0.404 177.192 176.870 -0.136 0.000 1.205 225 L CA 0.540 55.302 54.840 -0.130 0.000 0.907 225 L CB -0.112 41.890 42.059 -0.094 0.000 1.153 225 L HN 0.757 nan 8.230 nan 0.000 0.490 226 R N 1.742 122.140 120.500 -0.169 0.000 2.795 226 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 226 R C -1.572 174.683 176.300 -0.075 0.000 1.041 226 R CA -1.092 54.944 56.100 -0.107 0.000 0.927 226 R CB 1.272 31.515 30.300 -0.095 0.000 1.235 226 R HN 0.243 nan 8.270 nan 0.000 0.463 227 D N 0.967 121.320 120.400 -0.079 0.000 2.255 227 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 227 D C -0.555 175.595 176.300 -0.250 0.000 1.078 227 D CA 0.112 54.067 54.000 -0.076 0.000 0.896 227 D CB 2.007 42.771 40.800 -0.059 0.000 1.194 227 D HN 0.434 nan 8.370 nan 0.000 0.429 228 T N 1.880 116.160 114.554 -0.457 0.000 2.901 228 T HA 0.179 4.529 4.350 -0.000 0.000 0.301 228 T C -1.676 172.720 174.700 -0.506 0.000 1.012 228 T CA -1.295 60.387 62.100 -0.697 0.000 1.135 228 T CB 0.813 69.058 68.868 -1.038 0.000 0.936 228 T HN 0.192 nan 8.240 nan 0.000 0.539 229 P HA 0.212 nan 4.420 nan 0.000 0.253 229 P C -0.190 176.942 177.300 -0.281 0.000 1.459 229 P CA -0.033 62.808 63.100 -0.432 0.000 0.908 229 P CB -0.097 31.364 31.700 -0.398 0.000 1.470 230 F N 0.075 119.959 119.950 -0.110 0.000 2.708 230 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 230 F C 0.601 176.366 175.800 -0.059 0.000 1.118 230 F CA -1.207 56.745 58.000 -0.080 0.000 1.307 230 F CB 0.178 39.124 39.000 -0.089 0.000 0.986 230 F HN -0.146 nan 8.300 nan 0.000 0.522 231 I N -0.480 120.134 120.570 0.074 0.000 2.710 231 I HA 0.694 4.864 4.170 -0.000 0.000 0.290 231 I C -0.436 175.693 176.117 0.020 0.000 1.318 231 I CA -0.329 61.002 61.300 0.051 0.000 1.045 231 I CB 1.484 39.516 38.000 0.053 0.000 1.307 231 I HN 0.081 nan 8.210 nan 0.000 0.424 232 G N 5.909 114.723 108.800 0.023 0.000 2.606 232 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 232 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 232 G C -2.145 172.763 174.900 0.014 0.000 1.360 232 G CA -0.371 44.736 45.100 0.012 0.000 0.783 232 G HN 0.823 nan 8.290 nan 0.000 0.484 233 Q N -2.556 117.250 119.800 0.009 0.000 2.630 233 Q HA 0.605 4.945 4.340 -0.000 0.000 0.295 233 Q C -0.339 175.664 176.000 0.006 0.000 0.944 233 Q CA -0.233 55.575 55.803 0.009 0.000 0.766 233 Q CB 1.365 30.108 28.738 0.010 0.000 1.471 233 Q HN 0.753 nan 8.270 nan 0.000 0.416 234 T N -2.959 111.598 114.554 0.006 0.000 3.010 234 T HA 0.710 5.060 4.350 -0.000 0.000 0.257 234 T C 0.299 175.001 174.700 0.004 0.000 1.020 234 T CA 0.386 62.489 62.100 0.004 0.000 0.938 234 T CB 0.569 69.440 68.868 0.004 0.000 1.049 234 T HN 0.968 nan 8.240 nan 0.000 0.522 235 A N 0.602 123.425 122.820 0.005 0.000 2.569 235 A HA 0.558 4.878 4.320 -0.000 0.000 0.292 235 A C -1.201 176.386 177.584 0.005 0.000 1.032 235 A CA -1.043 50.997 52.037 0.005 0.000 0.669 235 A CB 0.191 19.193 19.000 0.004 0.000 1.290 235 A HN 0.306 nan 8.150 nan 0.000 0.422 236 L N 1.878 123.104 121.223 0.005 0.000 2.578 236 L HA 0.038 4.378 4.340 -0.000 0.000 0.279 236 L C 0.205 177.078 176.870 0.005 0.000 1.227 236 L CA 0.266 55.109 54.840 0.006 0.000 0.900 236 L CB -0.045 42.017 42.059 0.005 0.000 1.144 236 L HN 0.589 nan 8.230 nan 0.000 0.496 237 L N 4.220 125.446 121.223 0.006 0.000 2.472 237 L HA 0.219 4.559 4.340 -0.000 0.000 0.260 237 L C 0.173 177.045 176.870 0.004 0.000 1.209 237 L CA -0.025 54.819 54.840 0.005 0.000 0.817 237 L CB 0.449 42.512 42.059 0.006 0.000 1.106 237 L HN 0.683 nan 8.230 nan 0.000 0.479 238 Q N 0.000 119.802 119.800 0.003 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 238 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481