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 1hgf_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.452 121.852 120.400 0.000 0.000 2.525 2 D HA -0.051 nan 4.640 nan 0.000 0.235 2 D C -0.363 175.937 176.300 0.000 0.000 1.137 2 D CA 0.492 54.493 54.000 0.000 0.000 0.868 2 D CB 0.515 41.315 40.800 0.000 0.000 1.180 2 D HN -0.186 8.184 8.370 0.000 0.000 0.465 3 L N 3.079 124.302 121.223 0.000 0.000 2.466 3 L HA 0.160 nan 4.340 nan 0.000 0.257 3 L C -0.914 175.956 176.870 0.000 0.000 1.189 3 L CA -1.440 53.400 54.840 0.000 0.000 0.813 3 L CB 0.739 42.798 42.059 0.000 0.000 1.118 3 L HN -0.006 8.224 8.230 0.000 0.000 0.471 4 P HA -0.166 nan 4.420 nan 0.000 0.227 4 P C -0.488 176.812 177.300 0.000 0.000 1.036 4 P CA 0.209 63.309 63.100 0.000 0.000 1.080 4 P CB -1.098 30.602 31.700 0.000 0.000 1.046 5 G N 4.582 113.383 108.800 0.000 0.000 2.605 5 G HA2 -0.086 nan 3.960 nan 0.000 0.301 5 G HA3 -0.086 nan 3.960 nan 0.000 0.301 5 G C -0.145 174.755 174.900 0.000 0.000 0.881 5 G CA -0.532 44.568 45.100 0.000 0.000 1.553 5 G HN 0.010 8.301 8.290 0.000 0.000 0.483 6 N N 3.688 122.388 118.700 0.000 0.000 2.064 6 N HA -0.413 nan 4.740 nan 0.000 0.200 6 N C 0.114 175.625 175.510 0.000 0.000 1.028 6 N CA 1.894 54.944 53.050 0.000 0.000 0.880 6 N CB -0.090 38.397 38.487 0.000 0.000 1.062 6 N HN -0.118 8.235 8.380 0.000 0.027 0.454 7 D N -0.917 119.483 120.400 0.000 0.000 2.313 7 D HA 0.081 nan 4.640 nan 0.000 0.239 7 D C -1.223 175.077 176.300 0.000 0.000 1.142 7 D CA -0.419 53.582 54.000 0.000 0.000 0.847 7 D CB 0.722 41.523 40.800 0.000 0.000 1.082 7 D HN -0.183 8.188 8.370 0.000 0.000 0.480 8 N N 3.257 121.958 118.700 0.000 0.000 2.479 8 N HA 0.288 nan 4.740 nan 0.000 0.261 8 N C -0.713 174.797 175.510 0.000 0.000 0.979 8 N CA -0.467 52.583 53.050 0.000 0.000 0.930 8 N CB 1.157 39.644 38.487 0.000 0.000 1.172 8 N HN 0.230 8.610 8.380 0.000 0.000 0.499 9 S N 2.118 117.819 115.700 0.000 0.000 2.851 9 S HA 0.484 nan 4.470 nan 0.000 0.317 9 S C -0.785 173.816 174.600 0.000 0.000 1.144 9 S CA -0.378 57.822 58.200 0.000 0.000 0.862 9 S CB 0.847 64.047 63.200 0.000 0.000 1.259 9 S HN 0.312 8.623 8.310 0.000 0.000 0.564 10 T N -1.781 112.774 114.554 0.000 0.000 2.831 10 T HA 0.359 nan 4.350 nan 0.000 0.287 10 T C -1.425 173.275 174.700 0.000 0.000 1.070 10 T CA -0.896 61.204 62.100 0.001 0.000 1.010 10 T CB 1.586 70.454 68.868 0.001 0.000 1.264 10 T HN -0.015 8.225 8.240 0.000 0.000 0.532 11 A N -0.650 122.170 122.820 0.001 0.000 2.527 11 A HA 0.389 nan 4.320 nan 0.000 0.293 11 A C -1.090 176.495 177.584 0.001 0.000 1.117 11 A CA -0.354 51.683 52.037 0.000 0.000 0.723 11 A CB 1.602 20.602 19.000 0.001 0.000 1.313 11 A HN 0.072 8.223 8.150 0.001 0.000 0.411 12 T N 1.437 115.991 114.554 0.000 0.000 2.848 12 T HA 0.263 nan 4.350 nan 0.000 0.285 12 T C -1.362 173.338 174.700 0.001 0.000 0.995 12 T CA 0.317 62.417 62.100 0.001 0.000 0.970 12 T CB 0.573 69.441 68.868 0.000 0.000 0.976 12 T HN -0.086 8.154 8.240 0.000 0.000 0.441 13 L N 4.894 126.118 121.223 0.001 0.000 2.362 13 L HA 0.391 nan 4.340 nan 0.000 0.275 13 L C -1.116 175.755 176.870 0.002 0.000 0.998 13 L CA -0.196 54.645 54.840 0.001 0.000 0.820 13 L CB 1.288 43.349 42.059 0.002 0.000 1.270 13 L HN 0.116 8.347 8.230 0.002 0.000 0.415 14 C N 5.272 124.572 119.300 0.001 0.000 2.441 14 C HA 0.392 nan 4.460 nan 0.000 0.318 14 C C -0.628 174.364 174.990 0.004 0.000 1.222 14 C CA -1.067 57.952 59.018 0.002 0.000 1.474 14 C CB 1.160 28.899 27.740 -0.002 0.000 2.125 14 C HN 0.147 8.377 8.230 0.000 0.000 0.479 15 L N 2.929 124.158 121.223 0.010 0.000 2.343 15 L HA 0.320 nan 4.340 nan 0.000 0.275 15 L C 0.365 177.247 176.870 0.020 0.000 1.056 15 L CA 0.237 55.087 54.840 0.017 0.000 0.804 15 L CB 0.902 42.975 42.059 0.024 0.000 1.203 15 L HN 0.383 8.621 8.230 0.012 0.000 0.440 16 G N 0.017 108.830 108.800 0.022 0.000 2.606 16 G HA2 0.141 nan 3.960 nan 0.000 0.300 16 G HA3 0.141 nan 3.960 nan 0.000 0.300 16 G C -2.185 172.738 174.900 0.040 0.000 1.360 16 G CA -0.195 44.903 45.100 -0.005 0.000 0.783 16 G HN 0.154 8.458 8.290 0.024 0.000 0.484 17 H N -2.732 116.361 119.070 0.038 0.000 2.928 17 H HA 0.603 nan 4.556 nan 0.000 0.371 17 H C -0.570 174.837 175.328 0.132 0.000 1.186 17 H CA -0.836 55.245 56.048 0.055 0.000 1.134 17 H CB 1.321 31.121 29.762 0.063 0.000 1.824 17 H HN 0.778 8.761 8.280 -0.495 0.000 0.554 18 H N 0.538 119.654 119.070 0.076 0.000 2.703 18 H HA 0.028 nan 4.556 nan 0.000 0.377 18 H C -1.725 173.640 175.328 0.062 0.000 1.392 18 H CA -0.772 55.292 56.048 0.027 0.000 1.458 18 H CB 0.724 30.512 29.762 0.043 0.000 1.529 18 H HN 0.136 8.549 8.280 0.222 0.000 0.619 19 A N -1.476 121.301 122.820 -0.071 0.000 2.594 19 A HA 0.286 nan 4.320 nan 0.000 0.295 19 A C -2.141 175.327 177.584 -0.193 0.000 1.071 19 A CA -0.597 51.355 52.037 -0.141 0.000 0.685 19 A CB 2.526 21.496 19.000 -0.050 0.000 1.285 19 A HN 0.019 8.146 8.150 -0.038 0.000 0.405 20 V N -3.333 116.476 119.914 -0.175 0.000 2.919 20 V HA 0.572 nan 4.120 nan 0.000 0.316 20 V C -1.667 174.387 176.094 -0.068 0.000 1.077 20 V CA -3.374 58.852 62.300 -0.125 0.000 0.977 20 V CB 0.636 32.380 31.823 -0.132 0.000 1.039 20 V HN 0.555 9.068 8.190 -0.153 -0.416 0.441 21 P HA -0.007 nan 4.420 nan 0.000 0.218 21 P C -0.804 176.481 177.300 -0.025 0.000 1.152 21 P CA 1.984 65.066 63.100 -0.030 0.000 0.826 21 P CB 0.247 31.934 31.700 -0.022 0.000 0.790 22 N N -0.906 117.778 118.700 -0.026 0.000 2.242 22 N HA -0.102 nan 4.740 nan 0.000 0.198 22 N C 0.194 175.691 175.510 -0.021 0.000 1.042 22 N CA 0.460 53.498 53.050 -0.020 0.000 0.964 22 N CB -0.263 38.214 38.487 -0.016 0.000 1.156 22 N HN 0.073 8.434 8.380 -0.032 0.000 0.503 23 G N -0.509 108.277 108.800 -0.024 0.000 2.692 23 G HA2 -0.362 nan 3.960 nan 0.000 0.686 23 G HA3 -0.362 nan 3.960 nan 0.000 0.686 23 G C -1.618 173.276 174.900 -0.010 0.000 1.243 23 G CA -0.295 44.793 45.100 -0.020 0.000 0.782 23 G HN -0.265 8.010 8.290 -0.026 0.000 0.625 24 T N 2.297 116.848 114.554 -0.006 0.000 2.893 24 T HA 0.253 nan 4.350 nan 0.000 0.293 24 T C -1.089 173.610 174.700 -0.001 0.000 1.027 24 T CA -0.751 61.348 62.100 -0.002 0.000 0.988 24 T CB 2.735 71.604 68.868 0.001 0.000 1.043 24 T HN 0.230 8.466 8.240 -0.006 0.000 0.461 25 L N 4.474 125.697 121.223 -0.001 0.000 2.292 25 L HA 0.786 nan 4.340 nan 0.000 0.284 25 L C -1.046 175.825 176.870 0.000 0.000 1.065 25 L CA -0.469 54.371 54.840 -0.001 0.000 0.806 25 L CB 0.423 42.481 42.059 -0.002 0.000 1.175 25 L HN 0.103 8.333 8.230 -0.001 0.000 0.431 26 V N -3.435 116.479 119.914 0.001 0.000 3.074 26 V HA 0.717 nan 4.120 nan 0.000 0.314 26 V C -1.673 174.420 176.094 -0.002 0.000 1.117 26 V CA -3.632 58.669 62.300 0.001 0.000 1.014 26 V CB 2.934 34.760 31.823 0.004 0.000 1.057 26 V HN 0.759 8.949 8.190 0.000 0.000 0.438 27 K N 0.206 120.604 120.400 -0.003 0.000 2.095 27 K HA 0.758 nan 4.320 nan 0.000 0.252 27 K C -0.303 176.294 176.600 -0.004 0.000 0.977 27 K CA -0.403 55.880 56.287 -0.006 0.000 0.900 27 K CB 1.709 34.202 32.500 -0.011 0.000 1.060 27 K HN 0.327 8.576 8.250 -0.002 0.000 0.449 28 T N 0.572 115.123 114.554 -0.005 0.000 2.778 28 T HA 0.298 nan 4.350 nan 0.000 0.293 28 T C -0.272 174.424 174.700 -0.005 0.000 1.144 28 T CA -0.818 61.279 62.100 -0.004 0.000 1.010 28 T CB 1.974 70.841 68.868 -0.003 0.000 1.325 28 T HN 0.359 8.594 8.240 -0.007 0.000 0.515 29 I N 1.162 121.729 120.570 -0.004 0.000 2.163 29 I HA -0.088 nan 4.170 nan 0.000 0.240 29 I C 1.516 177.630 176.117 -0.005 0.000 1.081 29 I CA 2.189 63.486 61.300 -0.005 0.000 1.353 29 I CB -0.804 37.194 38.000 -0.003 0.000 1.054 29 I HN 0.192 8.400 8.210 -0.003 0.000 0.407 30 T N -5.281 109.270 114.554 -0.004 0.000 3.065 30 T HA 0.082 nan 4.350 nan 0.000 0.252 30 T C -0.568 174.129 174.700 -0.004 0.000 1.099 30 T CA 0.629 62.727 62.100 -0.004 0.000 1.063 30 T CB 0.166 69.032 68.868 -0.003 0.000 0.948 30 T HN -0.124 8.113 8.240 -0.004 0.000 0.506 31 D N -0.107 120.291 120.400 -0.004 0.000 2.581 31 D HA 0.219 nan 4.640 nan 0.000 0.232 31 D C -1.132 175.165 176.300 -0.005 0.000 1.143 31 D CA -0.989 53.009 54.000 -0.004 0.000 0.881 31 D CB 3.323 44.121 40.800 -0.003 0.000 1.500 31 D HN -0.529 7.839 8.370 -0.005 0.000 0.458 32 D N -1.654 118.743 120.400 -0.006 0.000 2.433 32 D HA 0.083 nan 4.640 nan 0.000 0.211 32 D C -0.814 175.482 176.300 -0.006 0.000 1.114 32 D CA 0.219 54.215 54.000 -0.007 0.000 0.837 32 D CB 1.007 41.802 40.800 -0.009 0.000 0.984 32 D HN 0.086 8.453 8.370 -0.005 0.000 0.505 33 Q N -0.619 119.179 119.800 -0.005 0.000 2.414 33 Q HA 0.307 nan 4.340 nan 0.000 0.256 33 Q C -1.846 174.153 176.000 -0.002 0.000 0.974 33 Q CA -0.794 55.007 55.803 -0.003 0.000 0.723 33 Q CB 2.827 31.563 28.738 -0.003 0.000 1.281 33 Q HN -0.351 7.916 8.270 -0.004 0.000 0.470 34 I N 3.272 123.842 120.570 -0.001 0.000 2.569 34 I HA 0.281 nan 4.170 nan 0.000 0.296 34 I C -2.532 173.585 176.117 0.000 0.000 1.028 34 I CA -2.046 59.254 61.300 -0.000 0.000 1.082 34 I CB 4.065 42.064 38.000 -0.001 0.000 1.264 34 I HN 0.617 8.826 8.210 -0.002 0.000 0.429 35 E N 6.741 126.942 120.200 0.001 0.000 2.227 35 E HA 0.642 nan 4.350 nan 0.000 0.282 35 E C -1.219 175.382 176.600 0.002 0.000 1.015 35 E CA -1.043 55.357 56.400 0.001 0.000 0.823 35 E CB 1.873 31.573 29.700 -0.000 0.000 1.081 35 E HN 0.092 8.453 8.360 0.002 0.000 0.396 36 V N 0.831 120.746 119.914 0.002 0.000 3.103 36 V HA 0.780 nan 4.120 nan 0.000 0.318 36 V C 0.122 176.215 176.094 -0.002 0.000 1.114 36 V CA -3.038 59.265 62.300 0.005 0.000 1.020 36 V CB 2.357 34.186 31.823 0.011 0.000 1.085 36 V HN 0.689 8.880 8.190 0.001 0.000 0.446 37 T N 2.493 117.046 114.554 -0.001 0.000 2.759 37 T HA -0.291 nan 4.350 nan 0.000 0.269 37 T C -0.856 173.840 174.700 -0.008 0.000 1.042 37 T CA 4.881 66.964 62.100 -0.028 0.000 1.140 37 T CB 0.123 68.986 68.868 -0.008 0.000 0.864 37 T HN 0.503 8.753 8.240 0.017 0.000 0.455 38 N N -3.158 115.551 118.700 0.014 0.000 2.935 38 N HA 0.036 nan 4.740 nan 0.000 0.248 38 N C -2.537 172.984 175.510 0.019 0.000 1.276 38 N CA -0.220 52.840 53.050 0.017 0.000 0.906 38 N CB 2.765 41.270 38.487 0.030 0.000 1.564 38 N HN -0.519 7.850 8.380 0.020 0.023 0.500 39 A N -0.315 122.514 122.820 0.016 0.000 2.609 39 A HA 0.595 nan 4.320 nan 0.000 0.291 39 A C -2.276 175.318 177.584 0.017 0.000 1.096 39 A CA -0.232 51.815 52.037 0.017 0.000 0.684 39 A CB 3.244 22.252 19.000 0.014 0.000 1.282 39 A HN -0.038 8.121 8.150 0.015 0.000 0.412 40 T N -0.830 113.735 114.554 0.019 0.000 2.900 40 T HA 0.331 nan 4.350 nan 0.000 0.295 40 T C -2.670 172.045 174.700 0.024 0.000 1.044 40 T CA -1.256 60.856 62.100 0.019 0.000 0.995 40 T CB 2.181 71.059 68.868 0.017 0.000 1.072 40 T HN 0.600 8.745 8.240 0.021 0.107 0.473 41 E N 5.426 125.640 120.200 0.024 0.000 2.283 41 E HA 0.421 nan 4.350 nan 0.000 0.278 41 E C -0.895 175.731 176.600 0.043 0.000 1.027 41 E CA -0.597 55.821 56.400 0.031 0.000 0.843 41 E CB 0.606 30.321 29.700 0.025 0.000 1.062 41 E HN 0.252 8.624 8.360 0.020 0.000 0.401 42 L N 4.393 125.660 121.223 0.073 0.000 2.693 42 L HA 0.273 nan 4.340 nan 0.000 0.235 42 L C -1.266 175.692 176.870 0.148 0.000 1.127 42 L CA -0.087 54.818 54.840 0.108 0.000 0.914 42 L CB 1.171 43.345 42.059 0.191 0.000 1.193 42 L HN 0.677 8.951 8.230 0.073 0.000 0.502 43 V N -0.328 119.650 119.914 0.106 0.000 2.328 43 V HA 0.157 nan 4.120 nan 0.000 0.278 43 V C -1.529 174.597 176.094 0.054 0.000 1.021 43 V CA -2.009 60.348 62.300 0.095 0.000 0.838 43 V CB -0.121 31.730 31.823 0.045 0.000 0.999 43 V HN -0.713 7.753 8.190 0.073 -0.233 0.447 44 Q N 8.217 128.050 119.800 0.054 0.000 2.281 44 Q HA 0.015 nan 4.340 nan 0.000 0.267 44 Q C -0.017 176.007 176.000 0.041 0.000 1.053 44 Q CA -0.372 55.456 55.803 0.042 0.000 0.905 44 Q CB 0.399 29.162 28.738 0.043 0.000 1.195 44 Q HN 0.321 8.632 8.270 0.068 0.000 0.398 45 S N 5.060 120.780 115.700 0.034 0.000 2.650 45 S HA 0.143 nan 4.470 nan 0.000 0.240 45 S C -1.151 173.472 174.600 0.037 0.000 1.007 45 S CA -0.470 57.750 58.200 0.033 0.000 0.984 45 S CB 0.447 63.659 63.200 0.020 0.000 0.910 45 S HN 0.181 8.509 8.310 0.030 0.000 0.509 46 S N 0.093 115.816 115.700 0.038 0.000 2.540 46 S HA 0.214 nan 4.470 nan 0.000 0.275 46 S C -1.407 173.216 174.600 0.039 0.000 1.123 46 S CA -0.618 57.603 58.200 0.036 0.000 0.907 46 S CB 2.289 65.505 63.200 0.028 0.000 1.081 46 S HN -0.703 7.630 8.310 0.038 0.000 0.476 47 S N 2.957 118.680 115.700 0.039 0.000 2.651 47 S HA 0.425 nan 4.470 nan 0.000 0.291 47 S C 1.085 175.704 174.600 0.032 0.000 1.141 47 S CA -1.492 56.732 58.200 0.039 0.000 1.027 47 S CB 1.616 64.841 63.200 0.042 0.000 1.043 47 S HN -0.013 8.319 8.310 0.036 0.000 0.530 48 T N 0.090 114.662 114.554 0.031 0.000 2.951 48 T HA 0.061 nan 4.350 nan 0.000 0.268 48 T C 1.399 176.113 174.700 0.024 0.000 1.073 48 T CA 0.345 62.461 62.100 0.026 0.000 1.134 48 T CB 0.394 69.277 68.868 0.025 0.000 0.884 48 T HN 0.270 8.531 8.240 0.035 0.000 0.479 49 G N 2.209 111.025 108.800 0.026 0.000 2.176 49 G HA2 -0.364 nan 3.960 nan 0.000 0.232 49 G HA3 -0.364 nan 3.960 nan 0.000 0.232 49 G C -1.371 173.541 174.900 0.021 0.000 0.986 49 G CA -0.330 44.783 45.100 0.022 0.000 0.643 49 G HN -0.200 8.088 8.290 0.030 0.019 0.522 50 K N -0.616 119.798 120.400 0.023 0.000 2.422 50 K HA 0.350 nan 4.320 nan 0.000 0.251 50 K C -1.449 175.167 176.600 0.026 0.000 0.933 50 K CA -1.531 54.768 56.287 0.021 0.000 0.798 50 K CB 3.407 35.918 32.500 0.018 0.000 1.238 50 K HN -0.576 7.640 8.250 0.026 0.049 0.428 51 I N 3.405 123.989 120.570 0.023 0.000 2.322 51 I HA 0.079 nan 4.170 nan 0.000 0.292 51 I C -0.868 175.268 176.117 0.033 0.000 1.060 51 I CA -0.758 60.560 61.300 0.031 0.000 1.309 51 I CB 0.332 38.342 38.000 0.017 0.000 1.415 51 I HN 0.766 8.875 8.210 0.016 0.111 0.492 52 c N 8.973 127.600 118.600 0.045 0.000 2.629 52 c HA -0.037 nan 4.570 nan 0.000 0.410 52 c C 1.518 175.635 174.090 0.044 0.000 1.339 52 c CA 0.341 56.693 56.329 0.039 0.000 1.810 52 c CB -1.150 41.384 42.510 0.040 0.000 2.549 52 c HN 0.270 8.534 8.230 0.056 0.000 0.589 53 N N 6.664 125.381 118.700 0.028 0.000 2.466 53 N HA -0.275 nan 4.740 nan 0.000 0.211 53 N C -1.274 174.249 175.510 0.023 0.000 1.256 53 N CA -0.451 52.615 53.050 0.027 0.000 0.840 53 N CB -1.237 37.258 38.487 0.015 0.000 1.079 53 N HN 0.469 8.861 8.380 0.020 0.000 0.466 54 N N -1.649 117.060 118.700 0.016 0.000 2.431 54 N HA 0.255 nan 4.740 nan 0.000 0.275 54 N C -2.397 173.075 175.510 -0.065 0.000 1.091 54 N CA -1.276 51.761 53.050 -0.022 0.000 0.922 54 N CB 2.890 41.367 38.487 -0.017 0.000 1.666 54 N HN -0.568 7.723 8.380 0.030 0.107 0.484 55 P HA 0.047 nan 4.420 nan 0.000 0.245 55 P C -1.003 176.159 177.300 -0.230 0.000 1.206 55 P CA 0.792 63.764 63.100 -0.214 0.000 0.781 55 P CB 0.307 31.859 31.700 -0.246 0.000 0.994 56 H N -0.997 118.123 119.070 0.083 0.000 2.505 56 H HA 0.107 nan 4.556 nan 0.000 0.355 56 H C -0.767 174.595 175.328 0.057 0.000 1.179 56 H CA -0.627 55.483 56.048 0.102 0.000 1.343 56 H CB 1.271 31.136 29.762 0.172 0.000 1.501 56 H HN -0.146 7.982 8.280 -0.165 0.053 0.569 57 R N 2.515 123.120 120.500 0.175 0.000 2.325 57 R HA 0.049 nan 4.340 nan 0.000 0.323 57 R C -0.960 175.402 176.300 0.104 0.000 1.177 57 R CA -0.558 55.609 56.100 0.112 0.000 1.018 57 R CB -0.473 29.888 30.300 0.101 0.000 1.070 57 R HN 0.039 8.783 8.270 0.208 -0.349 0.495 58 I N 5.886 126.495 120.570 0.064 0.000 2.371 58 I HA 0.093 nan 4.170 nan 0.000 0.290 58 I C -0.994 175.117 176.117 -0.010 0.000 1.028 58 I CA -0.094 61.214 61.300 0.012 0.000 1.345 58 I CB 0.736 38.733 38.000 -0.005 0.000 1.407 58 I HN -0.023 8.223 8.210 0.060 0.000 0.501 59 L N 10.114 131.295 121.223 -0.070 0.000 2.277 59 L HA 0.310 nan 4.340 nan 0.000 0.284 59 L C -2.136 174.503 176.870 -0.385 0.000 1.028 59 L CA -1.513 53.231 54.840 -0.161 0.000 0.835 59 L CB 2.216 44.186 42.059 -0.149 0.000 1.215 59 L HN 0.691 8.872 8.230 -0.083 0.000 0.425 60 D N 6.688 126.952 120.400 -0.225 0.000 2.383 60 D HA 0.104 nan 4.640 nan 0.000 0.252 60 D C 0.583 176.718 176.300 -0.276 0.000 1.166 60 D CA 0.027 53.887 54.000 -0.233 0.000 0.879 60 D CB 1.146 41.889 40.800 -0.096 0.000 1.164 60 D HN 0.290 8.588 8.370 -0.120 0.000 0.462 61 G N 3.874 112.394 108.800 -0.467 0.000 2.744 61 G HA2 -0.058 nan 3.960 nan 0.000 0.211 61 G HA3 -0.058 nan 3.960 nan 0.000 0.211 61 G C 0.274 175.154 174.900 -0.033 0.000 1.143 61 G CA -0.053 44.744 45.100 -0.505 0.000 0.788 61 G HN 0.275 8.314 8.290 -0.419 0.000 0.534 62 I N -0.404 120.183 120.570 0.028 0.000 4.907 62 I HA -0.686 nan 4.170 nan 0.000 0.038 62 I C -1.217 174.951 176.117 0.085 0.000 0.635 62 I CA 2.099 63.449 61.300 0.084 0.000 0.208 62 I CB -2.091 35.995 38.000 0.144 0.000 0.321 62 I HN 0.067 8.520 8.210 -0.037 -0.265 0.150 63 D N 0.996 121.473 120.400 0.128 0.000 2.525 63 D HA 0.092 nan 4.640 nan 0.000 0.229 63 D C -0.691 175.604 176.300 -0.009 0.000 1.202 63 D CA -1.241 52.825 54.000 0.111 0.000 0.828 63 D CB -0.892 40.057 40.800 0.248 0.000 1.008 63 D HN -0.086 8.385 8.370 0.170 0.000 0.493 64 c N -0.328 118.229 118.600 -0.072 0.000 2.351 64 c HA 0.466 nan 4.570 nan 0.000 0.326 64 c C -0.487 173.507 174.090 -0.160 0.000 1.272 64 c CA -0.610 55.587 56.329 -0.220 0.000 1.650 64 c CB 1.210 43.525 42.510 -0.325 0.000 2.257 64 c HN -0.100 7.931 8.230 -0.020 0.187 0.505 65 T N 2.687 117.154 114.554 -0.145 0.000 2.882 65 T HA 0.315 nan 4.350 nan 0.000 0.287 65 T C 0.949 175.434 174.700 -0.359 0.000 1.014 65 T CA -1.336 60.673 62.100 -0.151 0.000 1.049 65 T CB 2.139 70.970 68.868 -0.060 0.000 1.001 65 T HN 0.305 8.462 8.240 -0.139 0.000 0.525 66 L N 4.887 125.690 121.223 -0.700 0.000 2.013 66 L HA -0.239 nan 4.340 nan 0.000 0.212 66 L C 1.215 177.698 176.870 -0.646 0.000 1.073 66 L CA 3.378 57.562 54.840 -1.094 0.000 0.753 66 L CB -0.005 41.212 42.059 -1.403 0.000 0.890 66 L HN 0.029 8.123 8.230 -0.635 -0.245 0.432 67 I N -2.387 117.891 120.570 -0.488 0.000 2.226 67 I HA -0.507 nan 4.170 nan 0.000 0.245 67 I C 1.953 177.873 176.117 -0.328 0.000 1.100 67 I CA 3.397 64.444 61.300 -0.422 0.000 1.374 67 I CB -1.803 35.960 38.000 -0.395 0.000 1.057 67 I HN -0.587 7.361 8.210 -0.436 0.000 0.413 68 D N -0.120 120.152 120.400 -0.214 0.000 2.144 68 D HA -0.203 nan 4.640 nan 0.000 0.200 68 D C 2.286 178.477 176.300 -0.182 0.000 0.978 68 D CA 3.440 57.343 54.000 -0.161 0.000 0.833 68 D CB -0.515 40.240 40.800 -0.074 0.000 0.961 68 D HN -0.639 7.628 8.370 -0.172 0.000 0.470 69 A N -0.136 122.536 122.820 -0.246 0.000 1.933 69 A HA -0.210 nan 4.320 nan 0.000 0.218 69 A C 1.492 179.005 177.584 -0.118 0.000 1.175 69 A CA 2.903 54.842 52.037 -0.164 0.000 0.628 69 A CB -0.448 18.369 19.000 -0.306 0.000 0.814 69 A HN -0.197 7.761 8.150 -0.320 0.000 0.444 70 L N -1.700 119.373 121.223 -0.249 0.000 1.988 70 L HA -0.250 nan 4.340 nan 0.000 0.207 70 L C 1.470 178.241 176.870 -0.166 0.000 1.071 70 L CA 2.914 57.585 54.840 -0.283 0.000 0.744 70 L CB 0.033 41.798 42.059 -0.489 0.000 0.893 70 L HN -0.335 7.609 8.230 -0.342 0.081 0.433 71 L N -5.089 115.969 121.223 -0.274 0.000 2.079 71 L HA -0.327 nan 4.340 nan 0.000 0.210 71 L C 0.956 177.789 176.870 -0.062 0.000 1.081 71 L CA 2.075 56.728 54.840 -0.311 0.000 0.752 71 L CB 0.368 41.966 42.059 -0.768 0.000 0.896 71 L HN 0.010 8.029 8.230 -0.352 0.000 0.433 72 G N -5.855 102.953 108.800 0.012 0.000 2.309 72 G HA2 -0.426 nan 3.960 nan 0.000 0.183 72 G HA3 -0.426 nan 3.960 nan 0.000 0.183 72 G C -1.141 173.849 174.900 0.150 0.000 1.063 72 G CA -0.783 44.365 45.100 0.081 0.000 0.768 72 G HN -0.098 8.137 8.290 -0.053 0.023 0.490 73 D N 2.050 122.548 120.400 0.164 0.000 2.533 73 D HA 0.035 nan 4.640 nan 0.000 0.236 73 D C -0.270 176.060 176.300 0.050 0.000 1.137 73 D CA -0.839 53.225 54.000 0.106 0.000 0.867 73 D CB 0.843 41.708 40.800 0.110 0.000 1.170 73 D HN -0.562 7.871 8.370 0.105 0.000 0.474 74 P HA -0.282 nan 4.420 nan 0.000 0.216 74 P C 1.163 178.528 177.300 0.110 0.000 1.157 74 P CA 2.562 65.706 63.100 0.074 0.000 0.880 74 P CB 0.014 31.757 31.700 0.073 0.000 0.791 75 H N -4.366 114.730 119.070 0.042 0.000 2.561 75 H HA -0.036 nan 4.556 nan 0.000 0.278 75 H C 0.693 176.056 175.328 0.059 0.000 1.014 75 H CA 2.292 58.369 56.048 0.049 0.000 1.211 75 H CB -1.000 28.794 29.762 0.053 0.000 1.365 75 H HN -0.018 8.716 8.280 0.298 -0.275 0.594 76 c N 0.112 118.604 118.600 -0.180 0.000 2.884 76 c HA 0.287 nan 4.570 nan 0.000 0.287 76 c C 0.457 174.609 174.090 0.104 0.000 1.310 76 c CA -0.903 55.402 56.329 -0.041 0.000 1.725 76 c CB -0.564 41.878 42.510 -0.114 0.000 2.060 76 c HN -0.041 7.932 8.230 -0.095 0.200 0.618 77 D N 2.144 122.568 120.400 0.039 0.000 2.309 77 D HA -0.182 nan 4.640 nan 0.000 0.212 77 D C 1.683 177.979 176.300 -0.006 0.000 0.968 77 D CA 3.574 57.598 54.000 0.039 0.000 0.882 77 D CB -0.356 40.464 40.800 0.033 0.000 0.918 77 D HN 0.117 8.343 8.370 0.029 0.162 0.503 78 V N -1.480 118.368 119.914 -0.110 0.000 2.453 78 V HA -0.304 nan 4.120 nan 0.000 0.252 78 V C 1.719 177.603 176.094 -0.350 0.000 1.068 78 V CA 2.648 64.775 62.300 -0.288 0.000 1.070 78 V CB -0.680 30.817 31.823 -0.543 0.000 0.664 78 V HN -0.309 7.792 8.190 -0.087 0.038 0.461 79 F N -3.344 116.612 119.950 0.009 0.000 2.769 79 F HA 0.054 nan 4.527 nan 0.000 0.304 79 F C -0.011 175.842 175.800 0.089 0.000 1.158 79 F CA 0.254 58.283 58.000 0.049 0.000 1.398 79 F CB -0.865 38.166 39.000 0.053 0.000 1.094 79 F HN -0.348 7.840 8.300 0.050 0.142 0.553 80 Q N -0.056 119.842 119.800 0.163 0.000 2.311 80 Q HA -0.270 nan 4.340 nan 0.000 0.272 80 Q C 0.098 176.199 176.000 0.167 0.000 1.012 80 Q CA 1.447 57.348 55.803 0.163 0.000 0.891 80 Q CB 0.029 28.829 28.738 0.105 0.000 1.201 80 Q HN -0.629 7.605 8.270 0.078 0.082 0.391 81 N N -0.893 117.931 118.700 0.206 0.000 2.708 81 N HA -0.450 nan 4.740 nan 0.000 0.251 81 N C -1.022 174.594 175.510 0.177 0.000 1.123 81 N CA 1.341 54.497 53.050 0.176 0.000 0.739 81 N CB -1.063 37.490 38.487 0.110 0.000 1.113 81 N HN 0.698 9.228 8.380 0.250 0.000 0.561 82 E N -1.949 118.408 120.200 0.262 0.000 2.342 82 E HA 0.188 nan 4.350 nan 0.000 0.257 82 E C -1.105 175.691 176.600 0.327 0.000 1.150 82 E CA -1.090 55.486 56.400 0.292 0.000 0.926 82 E CB 2.073 32.003 29.700 0.383 0.000 1.074 82 E HN -0.572 7.928 8.360 0.308 0.045 0.449 83 T N -3.796 110.928 114.554 0.283 0.000 2.896 83 T HA 0.899 nan 4.350 nan 0.000 0.297 83 T C -1.429 173.427 174.700 0.259 0.000 1.108 83 T CA -1.780 60.370 62.100 0.083 0.000 1.004 83 T CB 2.143 70.976 68.868 -0.057 0.000 1.159 83 T HN -0.140 8.264 8.240 0.272 0.000 0.499 84 W N -1.985 119.354 121.300 0.065 0.000 3.248 84 W HA 0.408 nan 4.660 nan 0.000 0.311 84 W C -2.349 174.188 176.519 0.029 0.000 1.258 84 W CA -0.655 56.716 57.345 0.045 0.000 1.191 84 W CB 1.629 31.133 29.460 0.073 0.000 1.389 84 W HN -0.136 7.657 8.180 -0.646 0.000 0.561 85 D N -1.040 119.455 120.400 0.158 0.000 2.262 85 D HA 0.154 nan 4.640 nan 0.000 0.212 85 D C -0.823 175.496 176.300 0.031 0.000 0.964 85 D CA 2.244 56.303 54.000 0.099 0.000 0.875 85 D CB 2.262 43.160 40.800 0.163 0.000 0.996 85 D HN 0.245 8.616 8.370 0.187 0.111 0.497 86 L N -2.712 118.546 121.223 0.058 0.000 2.476 86 L HA 0.394 nan 4.340 nan 0.000 0.269 86 L C -2.853 174.037 176.870 0.034 0.000 0.965 86 L CA -0.035 54.732 54.840 -0.120 0.000 0.845 86 L CB 3.208 44.985 42.059 -0.470 0.000 1.259 86 L HN -0.426 7.885 8.230 0.135 0.000 0.403 87 F N 8.873 128.666 119.950 -0.262 0.000 2.371 87 F HA 0.432 nan 4.527 nan 0.000 0.363 87 F C -1.891 173.715 175.800 -0.324 0.000 1.122 87 F CA -1.832 55.860 58.000 -0.512 0.000 1.129 87 F CB 1.431 39.784 39.000 -1.078 0.000 1.173 87 F HN 0.270 8.604 8.300 0.056 0.000 0.489 88 V N 9.335 129.100 119.914 -0.248 0.000 2.461 88 V HA 0.140 nan 4.120 nan 0.000 0.275 88 V C -1.688 174.363 176.094 -0.072 0.000 1.047 88 V CA -0.428 61.801 62.300 -0.117 0.000 0.955 88 V CB -0.070 31.675 31.823 -0.129 0.000 0.988 88 V HN 0.449 8.367 8.190 -0.455 0.000 0.471 89 E N 7.580 127.802 120.200 0.037 0.000 2.151 89 E HA 0.397 nan 4.350 nan 0.000 0.275 89 E C -1.356 175.250 176.600 0.010 0.000 0.936 89 E CA -1.138 55.300 56.400 0.063 0.000 0.777 89 E CB 2.804 32.533 29.700 0.049 0.000 1.108 89 E HN 0.622 8.995 8.360 0.022 0.000 0.401 90 R N 4.203 124.708 120.500 0.008 0.000 2.536 90 R HA 0.383 nan 4.340 nan 0.000 0.279 90 R C 1.753 178.069 176.300 0.026 0.000 1.001 90 R CA -2.918 53.190 56.100 0.013 0.000 1.027 90 R CB 1.126 31.438 30.300 0.020 0.000 1.096 90 R HN 0.623 8.900 8.270 0.011 0.000 0.502 91 S N 3.651 119.366 115.700 0.025 0.000 2.481 91 S HA -0.152 nan 4.470 nan 0.000 0.231 91 S C 0.829 175.459 174.600 0.050 0.000 0.996 91 S CA 2.945 61.161 58.200 0.028 0.000 0.942 91 S CB -0.172 63.040 63.200 0.019 0.000 0.768 91 S HN 0.592 9.257 8.310 0.020 -0.343 0.520 92 K N -0.730 119.711 120.400 0.068 0.000 2.459 92 K HA 0.057 nan 4.320 nan 0.000 0.193 92 K C -0.162 176.550 176.600 0.186 0.000 1.030 92 K CA -1.066 55.288 56.287 0.110 0.000 1.026 92 K CB -0.305 32.260 32.500 0.108 0.000 0.809 92 K HN -0.115 8.119 8.250 0.057 0.051 0.504 93 A N 0.336 123.237 122.820 0.135 0.000 2.483 93 A HA 0.006 nan 4.320 nan 0.000 0.238 93 A C -1.271 176.423 177.584 0.184 0.000 1.070 93 A CA 0.794 52.903 52.037 0.120 0.000 0.770 93 A CB 0.582 19.605 19.000 0.038 0.000 1.008 93 A HN -0.615 7.512 8.150 0.088 0.075 0.497 94 F N 0.274 120.304 119.950 0.134 0.000 2.643 94 F HA 0.379 nan 4.527 nan 0.000 0.314 94 F C -2.444 173.469 175.800 0.190 0.000 1.096 94 F CA -1.924 56.130 58.000 0.090 0.000 0.953 94 F CB 2.207 41.208 39.000 0.002 0.000 1.345 94 F HN -0.027 8.081 8.300 -0.319 0.000 0.468 95 S N -1.433 114.413 115.700 0.243 0.000 2.593 95 S HA 0.242 nan 4.470 nan 0.000 0.297 95 S C -1.747 173.039 174.600 0.311 0.000 1.112 95 S CA -0.576 57.770 58.200 0.243 0.000 1.043 95 S CB 1.876 65.229 63.200 0.255 0.000 1.054 95 S HN -0.206 8.283 8.310 0.299 0.000 0.516 96 N N 2.030 120.889 118.700 0.266 0.000 2.635 96 N HA 0.083 nan 4.740 nan 0.000 0.252 96 N C -2.742 172.841 175.510 0.122 0.000 1.589 96 N CA 0.515 53.694 53.050 0.215 0.000 0.828 96 N CB 0.990 39.641 38.487 0.274 0.000 1.403 96 N HN 0.329 9.217 8.380 0.278 -0.340 0.518 97 c N -1.908 116.741 118.600 0.081 0.000 3.251 97 c HA 0.317 nan 4.570 nan 0.000 0.376 97 c C -1.387 172.694 174.090 -0.014 0.000 1.791 97 c CA -1.621 54.665 56.329 -0.071 0.000 1.163 97 c CB 2.449 44.767 42.510 -0.320 0.000 2.128 97 c HN -0.562 7.752 8.230 0.139 0.000 0.429 98 Y N 2.979 123.136 120.300 -0.239 0.000 2.805 98 Y HA -0.010 nan 4.550 nan 0.000 0.331 98 Y C -1.416 174.590 175.900 0.176 0.000 1.241 98 Y CA -0.760 57.319 58.100 -0.035 0.000 1.546 98 Y CB -0.001 38.397 38.460 -0.103 0.000 1.248 98 Y HN 0.087 8.151 8.280 -0.360 0.000 0.559 99 P HA -0.031 nan 4.420 nan 0.000 0.262 99 P C -2.451 175.089 177.300 0.400 0.000 1.199 99 P CA 0.349 63.591 63.100 0.236 0.000 0.763 99 P CB 0.012 31.738 31.700 0.043 0.000 0.790 100 Y N 0.579 120.981 120.300 0.171 0.000 2.634 100 Y HA 0.801 nan 4.550 nan 0.000 0.340 100 Y C -2.399 173.522 175.900 0.034 0.000 1.058 100 Y CA -3.071 55.086 58.100 0.095 0.000 1.081 100 Y CB 3.461 41.921 38.460 0.001 0.000 1.295 100 Y HN -0.247 8.058 8.280 0.042 0.000 0.487 101 D N -3.010 117.428 120.400 0.063 0.000 2.753 101 D HA 0.101 nan 4.640 nan 0.000 0.224 101 D C -2.250 174.082 176.300 0.054 0.000 1.213 101 D CA -1.249 52.712 54.000 -0.065 0.000 0.833 101 D CB 3.593 44.351 40.800 -0.070 0.000 1.607 101 D HN 0.102 8.582 8.370 0.183 0.000 0.463 102 V N 0.429 120.390 119.914 0.078 0.000 2.350 102 V HA 0.354 nan 4.120 nan 0.000 0.285 102 V C -0.574 175.504 176.094 -0.026 0.000 1.014 102 V CA -3.010 59.301 62.300 0.018 0.000 0.831 102 V CB 1.069 32.967 31.823 0.125 0.000 1.000 102 V HN 0.350 8.585 8.190 0.075 0.000 0.433 103 P HA -0.207 nan 4.420 nan 0.000 0.216 103 P C -0.358 176.940 177.300 -0.004 0.000 1.167 103 P CA 2.427 65.472 63.100 -0.092 0.000 0.914 103 P CB 0.393 31.994 31.700 -0.164 0.000 0.793 104 D N -4.183 116.235 120.400 0.031 0.000 2.930 104 D HA 0.136 nan 4.640 nan 0.000 0.304 104 D C 0.049 176.413 176.300 0.106 0.000 1.298 104 D CA -2.375 51.680 54.000 0.091 0.000 0.949 104 D CB -0.833 40.048 40.800 0.134 0.000 1.013 104 D HN -0.255 8.117 8.370 0.003 0.000 0.510 105 Y N 4.720 124.996 120.300 -0.040 0.000 2.096 105 Y HA -0.635 nan 4.550 nan 0.000 0.278 105 Y C 0.106 175.959 175.900 -0.080 0.000 1.192 105 Y CA 4.286 62.346 58.100 -0.067 0.000 1.143 105 Y CB 0.113 38.528 38.460 -0.075 0.000 0.963 105 Y HN -0.431 7.899 8.280 0.184 0.061 0.505 106 A N -3.690 119.237 122.820 0.179 0.000 1.940 106 A HA -0.396 nan 4.320 nan 0.000 0.219 106 A C 2.346 179.906 177.584 -0.039 0.000 1.176 106 A CA 3.079 55.160 52.037 0.074 0.000 0.631 106 A CB -1.374 17.669 19.000 0.073 0.000 0.814 106 A HN 0.473 8.736 8.150 0.209 0.012 0.446 107 S N -0.300 115.389 115.700 -0.017 0.000 2.406 107 S HA -0.242 nan 4.470 nan 0.000 0.228 107 S C 1.781 176.237 174.600 -0.240 0.000 1.020 107 S CA 3.325 61.492 58.200 -0.055 0.000 0.965 107 S CB 0.017 63.270 63.200 0.087 0.000 0.798 107 S HN -0.679 7.898 8.310 0.041 -0.243 0.488 108 L N 2.125 123.157 121.223 -0.318 0.000 2.044 108 L HA -0.248 nan 4.340 nan 0.000 0.205 108 L C 0.679 177.243 176.870 -0.510 0.000 1.075 108 L CA 2.762 57.264 54.840 -0.565 0.000 0.747 108 L CB -0.369 41.388 42.059 -0.504 0.000 0.903 108 L HN -0.501 7.518 8.230 -0.201 0.091 0.435 109 R N -1.383 118.818 120.500 -0.497 0.000 2.105 109 R HA -0.481 nan 4.340 nan 0.000 0.239 109 R C 2.176 178.294 176.300 -0.304 0.000 1.135 109 R CA 3.728 59.559 56.100 -0.448 0.000 0.967 109 R CB -0.389 29.664 30.300 -0.411 0.000 0.861 109 R HN 0.374 8.322 8.270 -0.536 0.000 0.442 110 S N -0.503 115.056 115.700 -0.235 0.000 2.348 110 S HA -0.255 nan 4.470 nan 0.000 0.221 110 S C 1.927 176.428 174.600 -0.164 0.000 1.033 110 S CA 3.208 61.315 58.200 -0.156 0.000 1.010 110 S CB -0.155 62.979 63.200 -0.109 0.000 0.891 110 S HN -0.575 7.497 8.310 -0.235 0.098 0.442 111 L N 0.923 121.997 121.223 -0.249 0.000 2.046 111 L HA -0.309 nan 4.340 nan 0.000 0.208 111 L C 1.996 178.728 176.870 -0.229 0.000 1.077 111 L CA 3.004 57.681 54.840 -0.272 0.000 0.747 111 L CB 0.098 41.871 42.059 -0.476 0.000 0.896 111 L HN -0.166 7.881 8.230 -0.305 0.000 0.432 112 V N -1.543 118.212 119.914 -0.265 0.000 2.323 112 V HA -0.414 nan 4.120 nan 0.000 0.244 112 V C 1.608 177.725 176.094 0.038 0.000 1.041 112 V CA 4.134 66.330 62.300 -0.174 0.000 1.025 112 V CB -0.989 30.657 31.823 -0.295 0.000 0.656 112 V HN -0.064 7.918 8.190 -0.348 0.000 0.451 113 A N -1.375 121.444 122.820 -0.002 0.000 1.940 113 A HA -0.317 nan 4.320 nan 0.000 0.219 113 A C 2.029 179.761 177.584 0.246 0.000 1.176 113 A CA 3.502 55.643 52.037 0.173 0.000 0.631 113 A CB -0.583 18.410 19.000 -0.011 0.000 0.814 113 A HN 0.170 8.234 8.150 -0.144 0.000 0.446 114 S N -4.907 110.834 115.700 0.068 0.000 2.524 114 S HA -0.034 nan 4.470 nan 0.000 0.216 114 S C 1.462 176.038 174.600 -0.040 0.000 0.987 114 S CA 1.793 60.014 58.200 0.036 0.000 0.909 114 S CB -0.150 63.057 63.200 0.012 0.000 0.781 114 S HN 0.006 8.316 8.310 -0.001 0.000 0.521 115 S N 2.100 117.760 115.700 -0.068 0.000 2.356 115 S HA -0.229 nan 4.470 nan 0.000 0.223 115 S C 1.452 175.893 174.600 -0.265 0.000 1.032 115 S CA 2.452 60.578 58.200 -0.124 0.000 1.005 115 S CB 0.076 63.213 63.200 -0.105 0.000 0.867 115 S HN -0.543 7.627 8.310 -0.040 0.116 0.449 116 G N -0.662 107.865 108.800 -0.455 0.000 2.157 116 G HA2 -0.374 nan 3.960 nan 0.000 0.248 116 G HA3 -0.374 nan 3.960 nan 0.000 0.248 116 G C -2.264 171.783 174.900 -1.421 0.000 0.979 116 G CA 0.564 44.942 45.100 -1.203 0.000 0.650 116 G HN -0.082 8.084 8.290 -0.207 0.000 0.529 117 T N -1.180 112.911 114.554 -0.773 0.000 2.933 117 T HA 0.514 nan 4.350 nan 0.000 0.305 117 T C -0.784 173.920 174.700 0.006 0.000 1.092 117 T CA -0.908 60.966 62.100 -0.376 0.000 1.008 117 T CB 1.442 70.197 68.868 -0.189 0.000 1.102 117 T HN -0.537 7.380 8.240 -0.474 0.039 0.469 118 L N 5.326 126.692 121.223 0.237 0.000 2.700 118 L HA 0.342 nan 4.340 nan 0.000 0.234 118 L C -0.037 177.096 176.870 0.439 0.000 1.156 118 L CA -0.595 54.487 54.840 0.403 0.000 0.946 118 L CB 0.777 43.091 42.059 0.425 0.000 1.216 118 L HN 0.639 9.002 8.230 0.222 0.000 0.493 119 E N 0.807 121.153 120.200 0.245 0.000 2.729 119 E HA -0.351 nan 4.350 nan 0.000 0.246 119 E C -1.690 174.979 176.600 0.114 0.000 0.984 119 E CA 1.431 57.911 56.400 0.133 0.000 0.951 119 E CB -0.251 29.461 29.700 0.019 0.000 0.914 119 E HN -0.630 7.759 8.360 0.160 0.067 0.509 120 F N 6.991 126.845 119.950 -0.161 0.000 2.482 120 F HA 0.547 nan 4.527 nan 0.000 0.331 120 F C -1.480 174.085 175.800 -0.391 0.000 1.115 120 F CA -1.395 56.351 58.000 -0.424 0.000 0.955 120 F CB 2.428 41.141 39.000 -0.478 0.000 1.136 120 F HN -0.148 8.525 8.300 0.121 -0.300 0.452 121 I N 8.012 127.816 120.570 -1.277 0.000 2.354 121 I HA 0.236 nan 4.170 nan 0.000 0.292 121 I C -0.949 174.481 176.117 -1.145 0.000 0.989 121 I CA -2.256 58.420 61.300 -1.039 0.000 1.188 121 I CB 1.605 38.888 38.000 -1.194 0.000 1.342 121 I HN 0.977 8.214 8.210 -1.621 0.000 0.457 122 T N 8.839 123.052 114.554 -0.569 0.000 2.856 122 T HA 0.174 nan 4.350 nan 0.000 0.292 122 T C -1.000 173.629 174.700 -0.118 0.000 0.980 122 T CA -0.175 61.757 62.100 -0.281 0.000 1.091 122 T CB 0.360 69.218 68.868 -0.016 0.000 0.936 122 T HN 0.257 8.278 8.240 -0.365 0.000 0.503 123 E N 5.523 125.742 120.200 0.032 0.000 2.221 123 E HA 0.265 nan 4.350 nan 0.000 0.268 123 E C 0.316 176.914 176.600 -0.003 0.000 0.933 123 E CA -1.241 55.155 56.400 -0.007 0.000 0.809 123 E CB 3.190 32.859 29.700 -0.052 0.000 1.190 123 E HN 0.511 8.856 8.360 0.162 0.113 0.406 124 G N 1.986 110.711 108.800 -0.124 0.000 3.213 124 G HA2 0.132 nan 3.960 nan 0.000 0.263 124 G HA3 0.132 nan 3.960 nan 0.000 0.263 124 G C -0.840 173.943 174.900 -0.195 0.000 0.829 124 G CA -0.584 44.462 45.100 -0.091 0.000 1.983 124 G HN 0.482 8.676 8.290 -0.160 0.000 0.616 125 F N 2.254 122.156 119.950 -0.081 0.000 2.538 125 F HA -0.125 nan 4.527 nan 0.000 0.371 125 F C 0.061 175.525 175.800 -0.561 0.000 1.087 125 F CA 0.926 58.717 58.000 -0.348 0.000 1.250 125 F CB 0.884 39.709 39.000 -0.292 0.000 1.110 125 F HN -0.618 7.792 8.300 0.259 0.045 0.570 126 T N 6.420 120.668 114.554 -0.509 0.000 2.801 126 T HA 0.172 nan 4.350 nan 0.000 0.306 126 T C -0.718 173.653 174.700 -0.549 0.000 1.020 126 T CA -0.428 61.424 62.100 -0.414 0.000 0.948 126 T CB -0.082 68.653 68.868 -0.222 0.000 0.962 126 T HN 0.204 8.160 8.240 -0.473 0.000 0.465 127 W N 6.764 128.096 121.300 0.054 0.000 2.367 127 W HA 0.084 nan 4.660 nan 0.000 0.329 127 W C -0.293 176.206 176.519 -0.034 0.000 1.066 127 W CA -1.497 55.849 57.345 0.001 0.000 1.435 127 W CB -0.091 29.361 29.460 -0.013 0.000 1.296 127 W HN 0.167 8.255 8.180 -0.154 0.000 0.401 128 T N -0.579 114.018 114.554 0.072 0.000 2.743 128 T HA 0.265 nan 4.350 nan 0.000 0.293 128 T C 0.632 175.335 174.700 0.006 0.000 0.945 128 T CA -0.705 61.411 62.100 0.028 0.000 1.030 128 T CB -0.145 68.720 68.868 -0.004 0.000 0.912 128 T HN 0.166 8.429 8.240 0.039 0.000 0.483 129 G N 4.469 113.263 108.800 -0.010 0.000 2.163 129 G HA2 -0.297 nan 3.960 nan 0.000 0.213 129 G HA3 -0.297 nan 3.960 nan 0.000 0.213 129 G C -2.291 172.550 174.900 -0.097 0.000 0.991 129 G CA 0.065 45.140 45.100 -0.042 0.000 0.653 129 G HN 0.538 8.832 8.290 0.005 0.000 0.518 130 V N -6.248 113.602 119.914 -0.107 0.000 3.141 130 V HA 0.740 nan 4.120 nan 0.000 0.312 130 V C -1.027 175.018 176.094 -0.083 0.000 1.157 130 V CA -3.214 58.982 62.300 -0.173 0.000 1.041 130 V CB 2.299 33.909 31.823 -0.355 0.000 1.071 130 V HN -0.756 7.409 8.190 -0.042 0.000 0.441 131 T N 4.343 118.842 114.554 -0.091 0.000 2.733 131 T HA 0.363 nan 4.350 nan 0.000 0.294 131 T C -0.645 173.997 174.700 -0.098 0.000 0.956 131 T CA -0.234 61.816 62.100 -0.084 0.000 0.987 131 T CB 0.202 69.003 68.868 -0.112 0.000 0.920 131 T HN 0.461 8.524 8.240 -0.101 0.116 0.470 132 Q N 5.407 125.178 119.800 -0.048 0.000 2.316 132 Q HA 0.211 nan 4.340 nan 0.000 0.215 132 Q C 0.143 176.099 176.000 -0.074 0.000 1.020 132 Q CA 0.344 56.122 55.803 -0.042 0.000 0.970 132 Q CB 0.890 29.660 28.738 0.052 0.000 1.187 132 Q HN 0.388 8.648 8.270 -0.016 0.000 0.546 133 N N -4.064 114.605 118.700 -0.052 0.000 2.725 133 N HA -0.306 nan 4.740 nan 0.000 0.249 133 N C -0.174 175.258 175.510 -0.131 0.000 1.103 133 N CA 0.915 53.939 53.050 -0.043 0.000 0.707 133 N CB -1.425 37.063 38.487 0.002 0.000 1.043 133 N HN 0.320 9.035 8.380 -0.032 -0.354 0.553 134 G N -1.323 107.308 108.800 -0.281 0.000 2.559 134 G HA2 -0.149 nan 3.960 nan 0.000 0.235 134 G HA3 -0.149 nan 3.960 nan 0.000 0.235 134 G C -0.819 173.910 174.900 -0.285 0.000 1.266 134 G CA 0.197 44.986 45.100 -0.517 0.000 0.847 134 G HN -0.260 7.843 8.290 -0.270 0.025 0.583 135 G N -1.118 107.579 108.800 -0.173 0.000 2.727 135 G HA2 0.526 nan 3.960 nan 0.000 0.289 135 G HA3 0.526 nan 3.960 nan 0.000 0.289 135 G C -2.516 172.558 174.900 0.290 0.000 1.418 135 G CA -0.661 44.535 45.100 0.160 0.000 0.818 135 G HN -0.332 7.762 8.290 -0.327 0.000 0.486 136 S N -3.469 112.459 115.700 0.380 0.000 2.607 136 S HA 0.327 nan 4.470 nan 0.000 0.273 136 S C -0.815 173.894 174.600 0.181 0.000 1.148 136 S CA -1.912 56.500 58.200 0.353 0.000 0.833 136 S CB 1.750 65.317 63.200 0.611 0.000 1.130 136 S HN 0.235 8.725 8.310 0.347 0.028 0.470 137 N N 1.859 120.621 118.700 0.103 0.000 2.467 137 N HA -0.052 nan 4.740 nan 0.000 0.184 137 N C 0.197 175.709 175.510 0.004 0.000 1.106 137 N CA 1.267 54.343 53.050 0.043 0.000 0.892 137 N CB -0.375 38.124 38.487 0.020 0.000 0.969 137 N HN 0.496 8.940 8.380 0.106 0.000 0.454 138 A N -2.532 120.271 122.820 -0.028 0.000 2.169 138 A HA 0.039 nan 4.320 nan 0.000 0.212 138 A C -0.562 177.000 177.584 -0.037 0.000 1.153 138 A CA 0.660 52.644 52.037 -0.089 0.000 0.756 138 A CB 0.330 19.190 19.000 -0.234 0.000 0.813 138 A HN -0.425 7.681 8.150 0.000 0.044 0.471 139 c N -1.033 117.578 118.600 0.018 0.000 3.169 139 c HA 0.285 nan 4.570 nan 0.000 0.232 139 c C -1.451 172.660 174.090 0.036 0.000 1.316 139 c CA -1.925 54.400 56.329 -0.008 0.000 1.545 139 c CB -0.993 41.479 42.510 -0.064 0.000 1.785 139 c HN -0.590 7.499 8.230 0.065 0.180 0.454 140 K N 3.469 123.890 120.400 0.035 0.000 2.416 140 K HA -0.148 nan 4.320 nan 0.000 0.283 140 K C -1.101 175.529 176.600 0.050 0.000 1.037 140 K CA 0.070 56.384 56.287 0.045 0.000 0.995 140 K CB 0.251 32.774 32.500 0.037 0.000 0.938 140 K HN 0.123 8.389 8.250 0.027 0.000 0.475 141 R N 7.738 128.270 120.500 0.055 0.000 2.275 141 R HA 0.096 nan 4.340 nan 0.000 0.326 141 R C -0.187 176.143 176.300 0.049 0.000 0.973 141 R CA -1.195 54.938 56.100 0.055 0.000 0.854 141 R CB 0.807 31.144 30.300 0.061 0.000 1.156 141 R HN 0.032 8.221 8.270 0.056 0.115 0.487 142 G N 8.387 117.215 108.800 0.048 0.000 2.565 142 G HA2 -0.354 nan 3.960 nan 0.000 0.295 142 G HA3 -0.354 nan 3.960 nan 0.000 0.295 142 G C -1.491 173.430 174.900 0.035 0.000 1.165 142 G CA 0.509 45.633 45.100 0.040 0.000 0.977 142 G HN 0.226 8.548 8.290 0.053 0.000 0.546 143 P HA 0.014 nan 4.420 nan 0.000 0.219 143 P C -0.575 176.742 177.300 0.028 0.000 1.154 143 P CA 0.564 63.680 63.100 0.026 0.000 0.826 143 P CB 0.655 32.368 31.700 0.022 0.000 0.795 144 G N -1.368 107.451 108.800 0.032 0.000 2.557 144 G HA2 0.066 nan 3.960 nan 0.000 0.292 144 G HA3 0.066 nan 3.960 nan 0.000 0.292 144 G C -0.744 174.181 174.900 0.043 0.000 1.237 144 G CA -1.619 43.501 45.100 0.033 0.000 0.978 144 G HN -0.660 7.613 8.290 0.034 0.036 0.498 145 S N -0.026 115.702 115.700 0.046 0.000 2.603 145 S HA 0.281 nan 4.470 nan 0.000 0.268 145 S C -0.401 174.252 174.600 0.089 0.000 1.317 145 S CA 1.189 59.429 58.200 0.068 0.000 1.012 145 S CB 0.785 64.021 63.200 0.061 0.000 0.926 145 S HN 0.166 8.498 8.310 0.037 0.000 0.539 146 G N -0.113 108.767 108.800 0.133 0.000 2.650 146 G HA2 0.362 nan 3.960 nan 0.000 0.310 146 G HA3 0.362 nan 3.960 nan 0.000 0.310 146 G C -3.352 171.721 174.900 0.288 0.000 1.270 146 G CA 0.097 45.295 45.100 0.163 0.000 0.810 146 G HN 0.283 8.589 8.290 0.144 0.071 0.493 147 F N -2.835 117.104 119.950 -0.019 0.000 2.877 147 F HA 0.273 nan 4.527 nan 0.000 0.319 147 F C -2.115 173.583 175.800 -0.170 0.000 1.174 147 F CA -1.074 56.856 58.000 -0.117 0.000 0.903 147 F CB 3.410 42.461 39.000 0.083 0.000 1.357 147 F HN -0.242 8.171 8.300 0.188 0.000 0.472 148 F N 0.954 120.749 119.950 -0.258 0.000 2.602 148 F HA -0.082 nan 4.527 nan 0.000 0.385 148 F C 1.626 177.433 175.800 0.012 0.000 1.063 148 F CA 0.942 58.834 58.000 -0.179 0.000 1.233 148 F CB -0.634 38.146 39.000 -0.366 0.000 1.067 148 F HN 0.325 7.768 8.300 -1.429 0.000 0.564 149 S N 5.943 121.729 115.700 0.143 0.000 2.400 149 S HA -0.415 nan 4.470 nan 0.000 0.232 149 S C 1.548 176.182 174.600 0.057 0.000 1.025 149 S CA 2.887 61.146 58.200 0.098 0.000 0.993 149 S CB -0.064 63.166 63.200 0.049 0.000 0.808 149 S HN 0.681 8.943 8.310 0.123 0.122 0.478 150 R N -0.750 119.746 120.500 -0.008 0.000 2.334 150 R HA 0.190 nan 4.340 nan 0.000 0.216 150 R C -1.686 174.651 176.300 0.061 0.000 0.905 150 R CA -0.612 55.389 56.100 -0.166 0.000 1.064 150 R CB 0.364 30.413 30.300 -0.419 0.000 1.046 150 R HN -0.653 7.612 8.270 0.036 0.027 0.508 151 L N -2.797 118.550 121.223 0.207 0.000 2.319 151 L HA 0.444 nan 4.340 nan 0.000 0.267 151 L C -2.203 174.880 176.870 0.355 0.000 1.011 151 L CA -1.436 53.572 54.840 0.280 0.000 0.818 151 L CB 3.077 45.315 42.059 0.299 0.000 1.316 151 L HN -0.406 7.834 8.230 0.267 0.149 0.432 152 N N -0.371 118.471 118.700 0.237 0.000 2.531 152 N HA 0.252 nan 4.740 nan 0.000 0.268 152 N C -2.116 173.410 175.510 0.026 0.000 1.023 152 N CA -1.159 51.967 53.050 0.127 0.000 0.896 152 N CB 1.895 40.424 38.487 0.070 0.000 1.233 152 N HN 0.344 8.829 8.380 0.176 0.000 0.512 153 W N 7.035 128.142 121.300 -0.322 0.000 2.437 153 W HA 0.232 nan 4.660 nan 0.000 0.312 153 W C -2.053 174.296 176.519 -0.282 0.000 1.242 153 W CA -1.811 55.272 57.345 -0.437 0.000 1.340 153 W CB 0.067 28.952 29.460 -0.959 0.000 1.327 153 W HN 0.467 8.608 8.180 -0.065 0.000 0.476 154 L N 8.461 129.766 121.223 0.137 0.000 2.317 154 L HA 0.602 nan 4.340 nan 0.000 0.281 154 L C -1.196 175.795 176.870 0.201 0.000 1.024 154 L CA -0.894 53.950 54.840 0.006 0.000 0.810 154 L CB 0.943 42.940 42.059 -0.104 0.000 1.240 154 L HN -0.377 8.016 8.230 0.273 0.000 0.427 155 T N -2.462 112.097 114.554 0.009 0.000 2.858 155 T HA 0.695 nan 4.350 nan 0.000 0.285 155 T C -0.534 174.220 174.700 0.090 0.000 1.052 155 T CA -2.348 59.778 62.100 0.043 0.000 1.009 155 T CB 2.715 71.395 68.868 -0.312 0.000 1.241 155 T HN 0.463 8.632 8.240 -0.118 0.000 0.542 156 K N -0.125 120.343 120.400 0.113 0.000 2.276 156 K HA 0.174 nan 4.320 nan 0.000 0.259 156 K C -0.478 176.114 176.600 -0.012 0.000 1.001 156 K CA 0.237 56.588 56.287 0.108 0.000 0.927 156 K CB 0.424 32.992 32.500 0.114 0.000 0.969 156 K HN 0.073 8.334 8.250 0.017 0.000 0.490 157 S N 1.517 117.206 115.700 -0.018 0.000 2.438 157 S HA 0.145 nan 4.470 nan 0.000 0.316 157 S C 0.371 174.965 174.600 -0.011 0.000 1.084 157 S CA -1.456 56.727 58.200 -0.029 0.000 1.107 157 S CB 0.660 63.839 63.200 -0.036 0.000 0.981 157 S HN -0.059 8.246 8.310 -0.008 0.000 0.466 158 G N 8.299 117.089 108.800 -0.017 0.000 2.815 158 G HA2 -0.431 nan 3.960 nan 0.000 0.326 158 G HA3 -0.431 nan 3.960 nan 0.000 0.326 158 G C 0.164 175.064 174.900 0.001 0.000 1.191 158 G CA 1.889 46.984 45.100 -0.009 0.000 0.965 158 G HN 0.624 8.897 8.290 -0.027 0.000 0.564 159 S N 4.125 119.832 115.700 0.012 0.000 2.846 159 S HA 0.261 nan 4.470 nan 0.000 0.249 159 S C -1.247 173.379 174.600 0.044 0.000 1.028 159 S CA -0.254 57.959 58.200 0.023 0.000 1.043 159 S CB 1.708 64.919 63.200 0.018 0.000 0.990 159 S HN -0.088 8.230 8.310 0.012 0.000 0.564 160 T N 1.611 116.198 114.554 0.055 0.000 2.916 160 T HA 0.370 nan 4.350 nan 0.000 0.305 160 T C -3.080 171.706 174.700 0.143 0.000 1.119 160 T CA -0.543 61.611 62.100 0.089 0.000 1.008 160 T CB 2.890 71.795 68.868 0.062 0.000 1.129 160 T HN -0.208 8.055 8.240 0.039 0.000 0.480 161 Y N 3.489 123.818 120.300 0.048 0.000 2.332 161 Y HA 0.402 nan 4.550 nan 0.000 0.326 161 Y C -2.637 173.299 175.900 0.059 0.000 0.978 161 Y CA -3.724 54.416 58.100 0.067 0.000 1.205 161 Y CB 1.934 40.457 38.460 0.106 0.000 1.131 161 Y HN 0.344 8.775 8.280 0.253 0.000 0.462 162 P HA 0.034 nan 4.420 nan 0.000 0.286 162 P C -1.656 175.764 177.300 0.199 0.000 1.293 162 P CA -0.888 62.285 63.100 0.121 0.000 0.770 162 P CB 0.932 32.651 31.700 0.031 0.000 1.206 163 V N -0.949 119.044 119.914 0.132 0.000 2.368 163 V HA 0.021 nan 4.120 nan 0.000 0.266 163 V C -0.127 176.036 176.094 0.115 0.000 1.045 163 V CA -0.504 61.879 62.300 0.138 0.000 0.899 163 V CB -0.403 31.471 31.823 0.085 0.000 1.006 163 V HN -0.069 8.175 8.190 0.089 0.000 0.470 164 L N 8.640 129.958 121.223 0.158 0.000 2.416 164 L HA 0.035 nan 4.340 nan 0.000 0.272 164 L C -0.601 176.341 176.870 0.119 0.000 1.161 164 L CA 0.375 55.312 54.840 0.161 0.000 0.845 164 L CB 0.798 43.012 42.059 0.259 0.000 1.119 164 L HN 0.636 9.005 8.230 0.232 0.000 0.464 165 N N 3.292 122.041 118.700 0.081 0.000 2.653 165 N HA 0.244 nan 4.740 nan 0.000 0.261 165 N C -1.522 173.992 175.510 0.007 0.000 1.216 165 N CA -0.100 52.972 53.050 0.036 0.000 0.784 165 N CB 1.270 39.766 38.487 0.016 0.000 1.327 165 N HN -0.108 8.316 8.380 0.073 0.000 0.539 166 V N 0.289 120.206 119.914 0.006 0.000 3.113 166 V HA 0.762 nan 4.120 nan 0.000 0.316 166 V C -2.626 173.451 176.094 -0.028 0.000 1.125 166 V CA -2.523 59.744 62.300 -0.054 0.000 1.026 166 V CB 4.422 36.145 31.823 -0.167 0.000 1.080 166 V HN 0.593 8.806 8.190 0.038 0.000 0.444 167 T N 1.412 115.933 114.554 -0.055 0.000 2.894 167 T HA 0.566 nan 4.350 nan 0.000 0.309 167 T C -2.015 172.624 174.700 -0.101 0.000 1.208 167 T CA 0.149 62.217 62.100 -0.053 0.000 1.016 167 T CB 1.575 70.406 68.868 -0.061 0.000 1.192 167 T HN -0.119 8.063 8.240 -0.096 0.000 0.491 168 M N 5.314 124.858 119.600 -0.092 0.000 2.164 168 M HA 0.601 nan 4.480 nan 0.000 0.260 168 M C -3.070 173.190 176.300 -0.067 0.000 0.974 168 M CA -2.599 52.615 55.300 -0.144 0.000 1.020 168 M CB 4.046 36.515 32.600 -0.219 0.000 1.903 168 M HN 0.399 8.653 8.290 -0.060 0.000 0.469 169 P HA 0.280 nan 4.420 nan 0.000 0.279 169 P C -1.735 175.524 177.300 -0.069 0.000 1.239 169 P CA -0.935 62.130 63.100 -0.059 0.000 0.789 169 P CB 0.558 32.216 31.700 -0.069 0.000 0.933 170 N N 1.924 120.579 118.700 -0.075 0.000 2.437 170 N HA 0.062 nan 4.740 nan 0.000 0.243 170 N C -0.224 175.183 175.510 -0.171 0.000 1.041 170 N CA -1.021 51.939 53.050 -0.149 0.000 0.940 170 N CB 0.744 39.142 38.487 -0.149 0.000 1.133 170 N HN 0.295 8.542 8.380 -0.058 0.099 0.506 171 N N 4.984 123.564 118.700 -0.201 0.000 2.184 171 N HA 0.060 nan 4.740 nan 0.000 0.206 171 N C -0.490 174.895 175.510 -0.209 0.000 1.151 171 N CA 0.138 53.089 53.050 -0.164 0.000 0.878 171 N CB 1.866 40.286 38.487 -0.113 0.000 1.014 171 N HN 0.363 8.602 8.380 -0.235 0.000 0.512 172 D N 0.481 120.660 120.400 -0.369 0.000 2.478 172 D HA 0.183 nan 4.640 nan 0.000 0.269 172 D C -1.050 174.983 176.300 -0.446 0.000 1.232 172 D CA -0.679 53.036 54.000 -0.474 0.000 1.059 172 D CB 0.797 40.993 40.800 -1.006 0.000 1.104 172 D HN -0.449 7.836 8.370 -0.450 -0.185 0.566 173 N N -1.743 116.762 118.700 -0.326 0.000 2.321 173 N HA 0.028 nan 4.740 nan 0.000 0.242 173 N C -1.596 173.890 175.510 -0.040 0.000 1.141 173 N CA -0.058 52.914 53.050 -0.129 0.000 0.864 173 N CB -0.304 38.183 38.487 0.001 0.000 1.100 173 N HN 0.278 8.513 8.380 -0.242 0.000 0.510 174 F N -3.194 116.737 119.950 -0.032 0.000 2.629 174 F HA 0.211 nan 4.527 nan 0.000 0.316 174 F C -1.740 174.031 175.800 -0.049 0.000 1.081 174 F CA -2.154 55.831 58.000 -0.026 0.000 0.954 174 F CB 2.205 41.199 39.000 -0.009 0.000 1.337 174 F HN -0.867 6.760 8.300 -0.998 0.075 0.474 175 D N 0.209 120.742 120.400 0.222 0.000 2.339 175 D HA 0.147 nan 4.640 nan 0.000 0.245 175 D C -0.738 175.665 176.300 0.172 0.000 1.115 175 D CA -0.073 54.000 54.000 0.122 0.000 0.917 175 D CB 1.203 42.076 40.800 0.121 0.000 1.192 175 D HN 0.155 8.674 8.370 0.249 0.000 0.428 176 K N -0.617 119.799 120.400 0.027 0.000 2.292 176 K HA 0.702 nan 4.320 nan 0.000 0.257 176 K C -1.489 175.128 176.600 0.030 0.000 0.940 176 K CA -1.210 55.026 56.287 -0.085 0.000 0.811 176 K CB 2.963 35.171 32.500 -0.487 0.000 1.120 176 K HN 0.257 8.521 8.250 0.023 0.000 0.428 177 L N 5.000 126.302 121.223 0.132 0.000 2.265 177 L HA 0.552 nan 4.340 nan 0.000 0.289 177 L C -2.170 174.873 176.870 0.287 0.000 1.033 177 L CA -1.068 53.923 54.840 0.252 0.000 0.814 177 L CB 1.833 44.042 42.059 0.250 0.000 1.203 177 L HN 0.357 8.722 8.230 0.225 0.000 0.423 178 Y N 7.282 127.890 120.300 0.512 0.000 2.331 178 Y HA 0.287 nan 4.550 nan 0.000 0.338 178 Y C -1.114 175.122 175.900 0.560 0.000 0.976 178 Y CA -1.200 57.237 58.100 0.563 0.000 1.137 178 Y CB 2.100 40.873 38.460 0.522 0.000 1.172 178 Y HN 1.075 9.614 8.280 0.610 0.107 0.478 179 I N 4.850 125.801 120.570 0.635 0.000 2.342 179 I HA 0.350 nan 4.170 nan 0.000 0.291 179 I C -0.721 175.633 176.117 0.396 0.000 1.010 179 I CA -1.789 59.728 61.300 0.362 0.000 1.308 179 I CB -0.016 38.127 38.000 0.239 0.000 1.400 179 I HN 0.417 9.049 8.210 0.704 0.000 0.488 180 W N 2.427 123.846 121.300 0.198 0.000 3.179 180 W HA 0.764 nan 4.660 nan 0.000 0.372 180 W C -2.644 173.941 176.519 0.109 0.000 1.137 180 W CA -1.616 55.802 57.345 0.121 0.000 1.100 180 W CB 1.735 31.252 29.460 0.095 0.000 1.503 180 W HN 0.538 8.517 8.180 -0.334 0.000 0.601 181 G N -3.507 105.576 108.800 0.472 0.000 2.548 181 G HA2 0.639 nan 3.960 nan 0.000 0.301 181 G HA3 0.639 nan 3.960 nan 0.000 0.301 181 G C -3.496 171.582 174.900 0.297 0.000 1.349 181 G CA 0.073 45.336 45.100 0.271 0.000 0.792 181 G HN 0.002 8.636 8.290 0.574 0.000 0.481 182 I N -1.565 119.088 120.570 0.138 0.000 2.769 182 I HA 0.660 nan 4.170 nan 0.000 0.298 182 I C -2.492 173.522 176.117 -0.173 0.000 1.128 182 I CA -2.408 58.877 61.300 -0.024 0.000 1.031 182 I CB 4.042 42.023 38.000 -0.031 0.000 1.235 182 I HN -0.144 8.131 8.210 0.108 0.000 0.423 183 H N 8.586 127.464 119.070 -0.321 0.000 2.519 183 H HA 0.323 nan 4.556 nan 0.000 0.316 183 H C -1.385 173.802 175.328 -0.235 0.000 1.065 183 H CA -1.751 54.137 56.048 -0.266 0.000 1.264 183 H CB 1.845 31.517 29.762 -0.149 0.000 1.413 183 H HN 0.304 8.381 8.280 -0.164 0.104 0.465 184 H N 8.092 126.998 119.070 -0.273 0.000 2.690 184 H HA 0.364 nan 4.556 nan 0.000 0.289 184 H C -2.128 172.988 175.328 -0.354 0.000 1.089 184 H CA -2.121 53.803 56.048 -0.206 0.000 1.299 184 H CB 0.538 30.258 29.762 -0.071 0.000 1.405 184 H HN 0.566 8.675 8.280 -0.285 0.000 0.463 185 P HA 0.086 nan 4.420 nan 0.000 0.274 185 P C -0.086 177.244 177.300 0.051 0.000 1.237 185 P CA -0.222 62.848 63.100 -0.051 0.000 0.793 185 P CB 1.031 32.805 31.700 0.124 0.000 0.977 186 S N 0.025 115.782 115.700 0.095 0.000 2.395 186 S HA -0.068 nan 4.470 nan 0.000 0.225 186 S C -0.509 174.143 174.600 0.086 0.000 1.027 186 S CA 2.493 60.749 58.200 0.093 0.000 0.965 186 S CB 0.822 64.090 63.200 0.113 0.000 0.812 186 S HN 0.242 9.080 8.310 0.131 -0.449 0.482 187 T N -4.979 109.632 114.554 0.095 0.000 2.903 187 T HA 0.320 nan 4.350 nan 0.000 0.299 187 T C 0.297 175.047 174.700 0.083 0.000 1.093 187 T CA -1.988 60.160 62.100 0.081 0.000 1.002 187 T CB 3.635 72.550 68.868 0.079 0.000 1.127 187 T HN -0.896 7.411 8.240 0.111 0.000 0.488 188 N N 3.305 122.046 118.700 0.068 0.000 2.137 188 N HA -0.519 nan 4.740 nan 0.000 0.190 188 N C 1.510 177.062 175.510 0.069 0.000 1.017 188 N CA 4.299 57.389 53.050 0.067 0.000 0.859 188 N CB -0.188 38.330 38.487 0.052 0.000 1.002 188 N HN 0.563 8.978 8.380 0.060 0.000 0.428 189 Q N -0.153 119.684 119.800 0.062 0.000 2.050 189 Q HA -0.307 nan 4.340 nan 0.000 0.202 189 Q C 1.773 177.811 176.000 0.063 0.000 0.980 189 Q CA 3.571 59.407 55.803 0.055 0.000 0.840 189 Q CB -0.332 28.436 28.738 0.050 0.000 0.898 189 Q HN 0.304 8.596 8.270 0.060 0.015 0.424 190 E N -0.693 119.559 120.200 0.087 0.000 2.085 190 E HA -0.477 nan 4.350 nan 0.000 0.194 190 E C 2.078 178.746 176.600 0.115 0.000 0.994 190 E CA 3.042 59.507 56.400 0.110 0.000 0.801 190 E CB -0.186 29.611 29.700 0.162 0.000 0.743 190 E HN -0.588 7.750 8.360 0.091 0.076 0.453 191 Q N -0.990 118.899 119.800 0.148 0.000 2.030 191 Q HA -0.342 nan 4.340 nan 0.000 0.204 191 Q C 2.377 178.455 176.000 0.130 0.000 0.986 191 Q CA 3.096 59.023 55.803 0.207 0.000 0.843 191 Q CB -0.257 28.581 28.738 0.167 0.000 0.904 191 Q HN -0.158 8.122 8.270 0.133 0.070 0.420 192 T N -3.300 111.299 114.554 0.076 0.000 2.985 192 T HA -0.107 nan 4.350 nan 0.000 0.266 192 T C 3.150 177.852 174.700 0.004 0.000 1.076 192 T CA 3.427 65.555 62.100 0.047 0.000 1.135 192 T CB -0.926 67.968 68.868 0.043 0.000 0.890 192 T HN -0.026 8.259 8.240 0.075 0.000 0.480 193 S N 4.304 119.996 115.700 -0.014 0.000 2.356 193 S HA -0.243 nan 4.470 nan 0.000 0.223 193 S C 1.401 175.921 174.600 -0.133 0.000 1.032 193 S CA 3.794 61.965 58.200 -0.049 0.000 1.005 193 S CB -0.259 62.920 63.200 -0.034 0.000 0.867 193 S HN 0.138 8.345 8.310 0.009 0.108 0.449 194 L N -2.612 118.451 121.223 -0.266 0.000 2.102 194 L HA -0.096 nan 4.340 nan 0.000 0.202 194 L C 1.577 178.099 176.870 -0.580 0.000 1.076 194 L CA 3.023 57.510 54.840 -0.589 0.000 0.761 194 L CB 0.800 42.223 42.059 -1.060 0.000 0.921 194 L HN -0.170 7.939 8.230 -0.201 0.000 0.444 195 Y N -7.003 113.323 120.300 0.043 0.000 2.481 195 Y HA 0.048 nan 4.550 nan 0.000 0.247 195 Y C 0.727 176.604 175.900 -0.038 0.000 1.151 195 Y CA 0.289 58.357 58.100 -0.053 0.000 1.238 195 Y CB -0.287 38.050 38.460 -0.205 0.000 1.179 195 Y HN 0.269 8.397 8.280 -0.254 0.000 0.524 196 V N -2.781 117.183 119.914 0.083 0.000 0.565 196 V HA -0.641 nan 4.120 nan 0.000 0.092 196 V C 0.549 176.681 176.094 0.065 0.000 1.978 196 V CA 2.880 65.223 62.300 0.072 0.000 3.460 196 V CB -1.248 30.633 31.823 0.096 0.000 0.751 196 V HN -0.519 7.604 8.190 0.033 0.087 0.781 197 Q N -0.361 119.472 119.800 0.055 0.000 2.333 197 Q HA -0.070 nan 4.340 nan 0.000 0.299 197 Q C -0.268 175.758 176.000 0.043 0.000 1.067 197 Q CA 0.221 56.045 55.803 0.034 0.000 0.943 197 Q CB 0.502 29.241 28.738 0.001 0.000 1.233 197 Q HN -0.213 8.045 8.270 0.055 0.045 0.401 198 A N 2.658 125.500 122.820 0.037 0.000 2.238 198 A HA -0.017 nan 4.320 nan 0.000 0.208 198 A C -0.790 176.815 177.584 0.036 0.000 1.177 198 A CA 1.229 53.291 52.037 0.043 0.000 0.804 198 A CB 0.156 19.177 19.000 0.036 0.000 0.823 198 A HN 0.250 8.418 8.150 0.031 0.000 0.482 199 S N -3.336 112.374 115.700 0.017 0.000 2.706 199 S HA 0.142 nan 4.470 nan 0.000 0.270 199 S C -0.680 173.900 174.600 -0.034 0.000 1.163 199 S CA -0.515 57.686 58.200 0.002 0.000 1.042 199 S CB 0.477 63.680 63.200 0.005 0.000 1.079 199 S HN -0.833 7.420 8.310 0.011 0.063 0.474 200 G N 2.823 111.581 108.800 -0.071 0.000 2.535 200 G HA2 0.308 nan 3.960 nan 0.000 0.282 200 G HA3 0.308 nan 3.960 nan 0.000 0.282 200 G C -1.899 172.935 174.900 -0.111 0.000 1.350 200 G CA -0.598 44.414 45.100 -0.148 0.000 1.039 200 G HN 0.027 8.284 8.290 -0.054 0.000 0.509 201 R N -2.182 118.240 120.500 -0.130 0.000 2.725 201 R HA 0.276 nan 4.340 nan 0.000 0.254 201 R C -2.307 173.929 176.300 -0.108 0.000 1.076 201 R CA 0.319 56.363 56.100 -0.093 0.000 0.940 201 R CB 3.134 33.395 30.300 -0.065 0.000 1.260 201 R HN -0.374 7.789 8.270 -0.179 0.000 0.466 202 V N 5.288 125.136 119.914 -0.110 0.000 2.588 202 V HA 0.718 nan 4.120 nan 0.000 0.304 202 V C -1.986 173.999 176.094 -0.181 0.000 1.042 202 V CA -1.082 61.126 62.300 -0.154 0.000 0.877 202 V CB 3.219 34.956 31.823 -0.143 0.000 0.996 202 V HN 0.543 8.676 8.190 -0.094 0.000 0.425 203 T N 9.012 123.438 114.554 -0.213 0.000 2.881 203 T HA 0.637 nan 4.350 nan 0.000 0.291 203 T C -2.139 172.386 174.700 -0.292 0.000 0.990 203 T CA -0.457 61.525 62.100 -0.198 0.000 0.976 203 T CB 1.674 70.471 68.868 -0.118 0.000 0.970 203 T HN 0.327 8.446 8.240 -0.202 0.000 0.438 204 V N 7.165 126.871 119.914 -0.347 0.000 2.588 204 V HA 0.843 nan 4.120 nan 0.000 0.304 204 V C -2.115 173.874 176.094 -0.176 0.000 1.042 204 V CA -1.531 60.530 62.300 -0.398 0.000 0.877 204 V CB 2.818 34.157 31.823 -0.806 0.000 0.996 204 V HN 0.751 8.779 8.190 -0.269 0.000 0.425 205 S N 5.664 121.291 115.700 -0.122 0.000 2.570 205 S HA 0.787 nan 4.470 nan 0.000 0.270 205 S C -1.549 173.032 174.600 -0.031 0.000 1.149 205 S CA -1.579 56.588 58.200 -0.056 0.000 0.837 205 S CB 3.134 66.301 63.200 -0.055 0.000 1.124 205 S HN 0.252 8.477 8.310 -0.143 0.000 0.465 206 T N -3.827 110.724 114.554 -0.005 0.000 2.724 206 T HA 0.632 nan 4.350 nan 0.000 0.274 206 T C 0.939 175.639 174.700 0.000 0.000 0.984 206 T CA -2.013 60.092 62.100 0.007 0.000 1.024 206 T CB 2.447 71.338 68.868 0.037 0.000 1.320 206 T HN 0.300 8.433 8.240 -0.001 0.106 0.555 207 R N -0.684 119.817 120.500 0.003 0.000 2.115 207 R HA -0.170 nan 4.340 nan 0.000 0.230 207 R C 1.796 178.098 176.300 0.004 0.000 1.111 207 R CA 2.737 58.836 56.100 -0.001 0.000 0.976 207 R CB 0.333 30.632 30.300 -0.002 0.000 0.870 207 R HN 0.304 9.032 8.270 0.006 -0.454 0.445 208 R N -3.242 117.265 120.500 0.012 0.000 2.246 208 R HA -0.017 nan 4.340 nan 0.000 0.199 208 R C 0.021 176.329 176.300 0.013 0.000 0.984 208 R CA 1.060 57.169 56.100 0.015 0.000 1.015 208 R CB 0.718 31.033 30.300 0.026 0.000 0.930 208 R HN -0.331 8.109 8.270 0.017 -0.159 0.475 209 S N -2.841 112.866 115.700 0.011 0.000 2.688 209 S HA 0.281 nan 4.470 nan 0.000 0.275 209 S C -2.239 172.359 174.600 -0.004 0.000 1.175 209 S CA -0.936 57.267 58.200 0.005 0.000 0.818 209 S CB 2.463 65.669 63.200 0.010 0.000 1.157 209 S HN -0.541 7.775 8.310 0.011 0.000 0.482 210 Q N -3.695 116.098 119.800 -0.011 0.000 2.479 210 Q HA 0.532 nan 4.340 nan 0.000 0.276 210 Q C -1.854 174.135 176.000 -0.019 0.000 0.989 210 Q CA -0.355 55.435 55.803 -0.022 0.000 0.864 210 Q CB 3.344 32.064 28.738 -0.029 0.000 1.444 210 Q HN 0.077 8.341 8.270 -0.011 0.000 0.388 211 Q N 0.084 119.870 119.800 -0.022 0.000 2.285 211 Q HA 0.379 nan 4.340 nan 0.000 0.269 211 Q C -1.922 174.049 176.000 -0.049 0.000 1.030 211 Q CA -0.590 55.206 55.803 -0.010 0.000 0.788 211 Q CB 4.455 33.240 28.738 0.078 0.000 1.266 211 Q HN 0.559 8.802 8.270 -0.044 0.000 0.438 212 T N 5.930 120.450 114.554 -0.057 0.000 2.792 212 T HA 0.743 nan 4.350 nan 0.000 0.280 212 T C -0.985 173.670 174.700 -0.075 0.000 0.990 212 T CA -0.671 61.385 62.100 -0.073 0.000 0.960 212 T CB 0.704 69.538 68.868 -0.057 0.000 0.939 212 T HN 0.111 8.323 8.240 -0.046 0.000 0.439 213 I N 6.274 126.788 120.570 -0.093 0.000 2.530 213 I HA 0.357 nan 4.170 nan 0.000 0.297 213 I C -1.945 174.149 176.117 -0.038 0.000 1.011 213 I CA -1.589 59.661 61.300 -0.083 0.000 1.107 213 I CB 3.774 41.650 38.000 -0.207 0.000 1.285 213 I HN 0.874 9.027 8.210 -0.095 0.000 0.436 214 I N -0.279 120.294 120.570 0.005 0.000 2.493 214 I HA 0.647 nan 4.170 nan 0.000 0.298 214 I C -2.093 174.062 176.117 0.063 0.000 0.998 214 I CA -3.740 57.564 61.300 0.007 0.000 1.137 214 I CB 1.503 39.508 38.000 0.008 0.000 1.310 214 I HN -0.058 8.169 8.210 0.029 0.000 0.445 215 P HA 0.037 nan 4.420 nan 0.000 0.271 215 P C -2.172 175.273 177.300 0.242 0.000 1.233 215 P CA -0.429 62.747 63.100 0.126 0.000 0.789 215 P CB 0.733 32.422 31.700 -0.018 0.000 0.951 216 N N -0.296 118.670 118.700 0.442 0.000 2.491 216 N HA 0.282 nan 4.740 nan 0.000 0.274 216 N C -0.832 174.730 175.510 0.087 0.000 1.023 216 N CA -0.636 52.484 53.050 0.116 0.000 0.902 216 N CB 2.939 41.361 38.487 -0.108 0.000 1.267 216 N HN 0.308 9.375 8.380 1.145 0.000 0.503 217 I N 2.860 123.467 120.570 0.062 0.000 2.396 217 I HA 0.341 nan 4.170 nan 0.000 0.292 217 I C 0.021 176.159 176.117 0.036 0.000 0.999 217 I CA 0.189 61.523 61.300 0.057 0.000 1.310 217 I CB 0.659 38.695 38.000 0.061 0.000 1.404 217 I HN 0.423 8.664 8.210 0.052 0.000 0.496 218 G N 5.518 114.342 108.800 0.040 0.000 2.321 218 G HA2 -0.114 nan 3.960 nan 0.000 0.298 218 G HA3 -0.114 nan 3.960 nan 0.000 0.298 218 G C -2.863 172.063 174.900 0.042 0.000 1.385 218 G CA -0.223 44.897 45.100 0.034 0.000 0.856 218 G HN -0.111 8.209 8.290 0.050 0.000 0.584 219 S N -0.027 115.700 115.700 0.046 0.000 2.525 219 S HA 0.552 nan 4.470 nan 0.000 0.278 219 S C -0.604 174.027 174.600 0.051 0.000 1.234 219 S CA -0.605 57.633 58.200 0.063 0.000 1.058 219 S CB 1.134 64.377 63.200 0.073 0.000 0.983 219 S HN -0.000 8.333 8.310 0.039 0.000 0.495 220 R N 3.547 124.084 120.500 0.062 0.000 2.893 220 R HA 0.564 nan 4.340 nan 0.000 0.245 220 R C -2.347 174.004 176.300 0.084 0.000 1.192 220 R CA -2.898 53.233 56.100 0.050 0.000 1.077 220 R CB -0.008 30.311 30.300 0.032 0.000 1.253 220 R HN -0.356 7.960 8.270 0.077 0.000 0.505 221 P HA -0.063 nan 4.420 nan 0.000 0.268 221 P C -0.734 176.672 177.300 0.177 0.000 1.204 221 P CA -0.470 62.702 63.100 0.121 0.000 0.768 221 P CB 0.409 32.156 31.700 0.079 0.000 0.842 222 W N 4.017 125.313 121.300 -0.006 0.000 2.534 222 W HA -0.265 nan 4.660 nan 0.000 0.340 222 W C -1.773 174.737 176.519 -0.015 0.000 1.352 222 W CA 1.670 59.010 57.345 -0.008 0.000 1.305 222 W CB 0.321 29.777 29.460 -0.007 0.000 1.299 222 W HN 0.027 8.442 8.180 0.390 0.000 0.572 223 V N 9.400 129.210 119.914 -0.172 0.000 2.569 223 V HA 0.192 nan 4.120 nan 0.000 0.301 223 V C -0.223 175.681 176.094 -0.316 0.000 1.044 223 V CA -1.328 60.883 62.300 -0.147 0.000 0.874 223 V CB 2.680 34.453 31.823 -0.084 0.000 1.002 223 V HN 0.507 8.501 8.190 -0.327 0.000 0.424 224 R N 5.421 125.773 120.500 -0.247 0.000 3.405 224 R HA -0.314 nan 4.340 nan 0.000 0.258 224 R C -0.537 175.491 176.300 -0.453 0.000 1.030 224 R CA 0.856 56.802 56.100 -0.256 0.000 0.691 224 R CB -1.494 28.702 30.300 -0.175 0.000 1.093 224 R HN 0.902 9.097 8.270 -0.125 0.000 0.448 225 G N -6.444 101.825 108.800 -0.885 0.000 2.199 225 G HA2 -0.387 nan 3.960 nan 0.000 0.254 225 G HA3 -0.387 nan 3.960 nan 0.000 0.254 225 G C -1.102 172.904 174.900 -1.490 0.000 0.982 225 G CA 0.022 44.350 45.100 -1.286 0.000 0.632 225 G HN -0.149 7.503 8.290 -1.030 0.020 0.529 226 L N -1.112 119.510 121.223 -1.002 0.000 2.333 226 L HA 0.350 nan 4.340 nan 0.000 0.269 226 L C -0.098 176.570 176.870 -0.336 0.000 1.010 226 L CA -1.230 53.264 54.840 -0.577 0.000 0.818 226 L CB 2.136 43.913 42.059 -0.469 0.000 1.306 226 L HN -0.328 7.212 8.230 -0.841 0.187 0.430 227 S N 0.112 115.756 115.700 -0.094 0.000 2.603 227 S HA 0.043 nan 4.470 nan 0.000 0.232 227 S C -0.704 173.937 174.600 0.067 0.000 1.016 227 S CA 0.436 58.663 58.200 0.044 0.000 0.976 227 S CB 0.966 64.248 63.200 0.137 0.000 0.921 227 S HN 0.467 8.740 8.310 -0.063 0.000 0.516 228 S N 3.540 119.294 115.700 0.091 0.000 2.707 228 S HA 0.423 nan 4.470 nan 0.000 0.276 228 S C -0.927 173.813 174.600 0.234 0.000 1.179 228 S CA -0.084 58.214 58.200 0.163 0.000 0.992 228 S CB 1.562 64.929 63.200 0.278 0.000 1.030 228 S HN -0.309 8.035 8.310 0.057 0.000 0.554 229 R N -2.401 118.259 120.500 0.267 0.000 2.707 229 R HA 0.680 nan 4.340 nan 0.000 0.272 229 R C -2.060 174.424 176.300 0.306 0.000 1.011 229 R CA -2.131 54.159 56.100 0.316 0.000 0.893 229 R CB 4.315 34.753 30.300 0.229 0.000 1.233 229 R HN -0.058 8.309 8.270 0.162 0.000 0.464 230 I N -3.210 117.526 120.570 0.277 0.000 2.603 230 I HA 0.828 nan 4.170 nan 0.000 0.300 230 I C -1.618 174.587 176.117 0.147 0.000 1.017 230 I CA -2.421 58.953 61.300 0.123 0.000 1.098 230 I CB 2.957 40.955 38.000 -0.003 0.000 1.279 230 I HN 0.445 8.861 8.210 0.344 0.000 0.437 231 S N 2.732 118.484 115.700 0.086 0.000 2.454 231 S HA 0.639 nan 4.470 nan 0.000 0.306 231 S C -0.979 173.525 174.600 -0.159 0.000 1.100 231 S CA -1.123 57.095 58.200 0.031 0.000 1.087 231 S CB 1.638 64.924 63.200 0.142 0.000 1.019 231 S HN -0.026 8.294 8.310 0.016 0.000 0.480 232 I N 4.090 124.481 120.570 -0.299 0.000 2.396 232 I HA 0.324 nan 4.170 nan 0.000 0.292 232 I C -1.468 174.222 176.117 -0.712 0.000 0.999 232 I CA -1.354 59.715 61.300 -0.385 0.000 1.310 232 I CB -0.318 37.499 38.000 -0.305 0.000 1.404 232 I HN 0.343 8.429 8.210 -0.207 0.000 0.496 233 Y N 3.954 123.898 120.300 -0.594 0.000 2.634 233 Y HA 0.293 nan 4.550 nan 0.000 0.340 233 Y C -1.861 173.632 175.900 -0.678 0.000 1.058 233 Y CA -1.711 55.900 58.100 -0.814 0.000 1.081 233 Y CB 4.614 42.094 38.460 -1.634 0.000 1.295 233 Y HN 0.415 8.373 8.280 -0.538 0.000 0.487 234 W N -3.371 117.734 121.300 -0.326 0.000 3.107 234 W HA 0.718 nan 4.660 nan 0.000 0.331 234 W C -2.060 174.587 176.519 0.212 0.000 1.204 234 W CA -2.093 55.211 57.345 -0.069 0.000 1.184 234 W CB 3.251 32.683 29.460 -0.047 0.000 1.421 234 W HN -0.009 7.883 8.180 -0.480 0.000 0.544 235 T N 2.391 117.324 114.554 0.631 0.000 2.991 235 T HA 0.304 nan 4.350 nan 0.000 0.303 235 T C -1.877 173.160 174.700 0.561 0.000 1.015 235 T CA -0.093 62.310 62.100 0.504 0.000 1.007 235 T CB 2.650 71.854 68.868 0.560 0.000 1.034 235 T HN 0.618 9.286 8.240 0.714 0.000 0.446 236 I N 5.416 126.262 120.570 0.460 0.000 2.392 236 I HA 0.674 nan 4.170 nan 0.000 0.295 236 I C -0.771 175.519 176.117 0.288 0.000 0.985 236 I CA -0.510 61.019 61.300 0.381 0.000 1.221 236 I CB 1.857 40.072 38.000 0.360 0.000 1.366 236 I HN 0.194 8.620 8.210 0.361 0.000 0.467 237 V N 8.461 128.526 119.914 0.252 0.000 2.378 237 V HA 0.282 nan 4.120 nan 0.000 0.288 237 V C -1.161 174.986 176.094 0.088 0.000 1.016 237 V CA -1.551 60.863 62.300 0.191 0.000 0.840 237 V CB 1.426 33.421 31.823 0.286 0.000 0.994 237 V HN 0.947 9.164 8.190 0.224 0.107 0.431 238 K N 7.081 127.518 120.400 0.062 0.000 2.138 238 K HA 0.329 nan 4.320 nan 0.000 0.251 238 K C -2.372 174.207 176.600 -0.036 0.000 1.015 238 K CA -2.001 54.299 56.287 0.021 0.000 0.917 238 K CB 0.083 32.603 32.500 0.033 0.000 1.021 238 K HN 0.338 8.632 8.250 0.073 0.000 0.485 239 P HA -0.235 nan 4.420 nan 0.000 0.265 239 P C -0.551 176.704 177.300 -0.076 0.000 1.193 239 P CA 1.024 64.054 63.100 -0.117 0.000 0.765 239 P CB -0.184 31.449 31.700 -0.111 0.000 0.823 240 G N 4.038 112.785 108.800 -0.089 0.000 2.205 240 G HA2 -0.512 nan 3.960 nan 0.000 0.261 240 G HA3 -0.512 nan 3.960 nan 0.000 0.261 240 G C -0.856 174.019 174.900 -0.042 0.000 0.980 240 G CA 0.336 45.399 45.100 -0.061 0.000 0.632 240 G HN 0.213 8.334 8.290 -0.123 0.095 0.533 241 D N -0.420 119.960 120.400 -0.033 0.000 2.496 241 D HA 0.332 nan 4.640 nan 0.000 0.283 241 D C -1.707 174.585 176.300 -0.013 0.000 1.214 241 D CA -0.850 53.142 54.000 -0.012 0.000 1.089 241 D CB 3.024 43.831 40.800 0.012 0.000 1.141 241 D HN -0.487 7.794 8.370 -0.042 0.064 0.580 242 V N -2.005 117.910 119.914 0.001 0.000 2.882 242 V HA 0.330 nan 4.120 nan 0.000 0.295 242 V C -2.027 174.065 176.094 -0.004 0.000 1.273 242 V CA -1.231 61.064 62.300 -0.008 0.000 0.949 242 V CB 3.193 35.000 31.823 -0.026 0.000 1.071 242 V HN -0.188 8.009 8.190 0.011 0.000 0.432 243 L N 9.045 130.258 121.223 -0.016 0.000 2.326 243 L HA 0.519 nan 4.340 nan 0.000 0.278 243 L C -1.748 175.085 176.870 -0.062 0.000 1.092 243 L CA -0.543 54.262 54.840 -0.058 0.000 0.810 243 L CB 2.208 44.159 42.059 -0.181 0.000 1.153 243 L HN 0.360 8.582 8.230 -0.013 0.000 0.439 244 V N 7.842 127.714 119.914 -0.071 0.000 2.483 244 V HA 0.508 nan 4.120 nan 0.000 0.297 244 V C -1.412 174.623 176.094 -0.099 0.000 1.027 244 V CA -1.132 61.130 62.300 -0.063 0.000 0.855 244 V CB 1.878 33.670 31.823 -0.052 0.000 0.995 244 V HN 0.617 8.760 8.190 -0.078 0.000 0.424 245 I N 7.998 128.524 120.570 -0.073 0.000 2.354 245 I HA 0.507 nan 4.170 nan 0.000 0.292 245 I C -2.142 173.951 176.117 -0.040 0.000 0.989 245 I CA -0.863 60.367 61.300 -0.117 0.000 1.188 245 I CB 1.613 39.581 38.000 -0.053 0.000 1.342 245 I HN 0.513 8.711 8.210 -0.020 0.000 0.457 246 N N 8.399 127.050 118.700 -0.081 0.000 2.430 246 N HA 0.536 nan 4.740 nan 0.000 0.290 246 N C -2.593 172.899 175.510 -0.030 0.000 1.063 246 N CA -0.540 52.495 53.050 -0.024 0.000 0.883 246 N CB 3.079 41.545 38.487 -0.036 0.000 1.465 246 N HN 0.485 8.770 8.380 -0.159 0.000 0.493 247 S N 3.208 118.931 115.700 0.039 0.000 2.618 247 S HA 0.555 nan 4.470 nan 0.000 0.277 247 S C -2.311 172.363 174.600 0.125 0.000 1.138 247 S CA -1.766 56.457 58.200 0.037 0.000 0.844 247 S CB 2.284 65.502 63.200 0.030 0.000 1.127 247 S HN 0.428 8.682 8.310 0.088 0.109 0.474 248 N N 2.054 120.773 118.700 0.031 0.000 2.159 248 N HA 0.278 nan 4.740 nan 0.000 0.217 248 N C -1.530 173.786 175.510 -0.323 0.000 1.223 248 N CA -1.612 51.435 53.050 -0.006 0.000 0.896 248 N CB 2.738 41.206 38.487 -0.032 0.000 1.064 248 N HN -0.003 8.347 8.380 -0.049 0.000 0.518 249 G N -1.687 106.771 108.800 -0.570 0.000 2.333 249 G HA2 -0.109 nan 3.960 nan 0.000 0.330 249 G HA3 -0.109 nan 3.960 nan 0.000 0.330 249 G C -2.013 172.454 174.900 -0.723 0.000 1.465 249 G CA 0.000 44.457 45.100 -1.072 0.000 0.996 249 G HN -0.351 7.778 8.290 -0.268 0.000 0.655 250 N N -4.932 113.037 118.700 -1.218 0.000 2.828 250 N HA -0.472 nan 4.740 nan 0.000 0.248 250 N C -0.787 174.482 175.510 -0.402 0.000 1.044 250 N CA 1.700 54.124 53.050 -1.043 0.000 0.851 250 N CB -0.667 37.451 38.487 -0.614 0.000 1.136 250 N HN 0.451 7.788 8.380 -1.737 0.000 0.572 251 L N -0.793 120.297 121.223 -0.222 0.000 2.426 251 L HA 0.207 nan 4.340 nan 0.000 0.271 251 L C -1.689 175.154 176.870 -0.046 0.000 1.169 251 L CA 1.026 55.810 54.840 -0.094 0.000 0.836 251 L CB 0.919 42.920 42.059 -0.095 0.000 1.112 251 L HN -0.922 7.134 8.230 -0.206 0.050 0.465 252 I N 6.270 126.834 120.570 -0.009 0.000 2.428 252 I HA 0.266 nan 4.170 nan 0.000 0.279 252 I C -1.546 174.585 176.117 0.023 0.000 1.040 252 I CA -2.450 58.865 61.300 0.026 0.000 1.171 252 I CB -1.199 36.844 38.000 0.071 0.000 1.312 252 I HN -0.051 8.188 8.210 0.047 0.000 0.470 253 A N 8.457 131.184 122.820 -0.155 0.000 2.304 253 A HA 0.513 nan 4.320 nan 0.000 0.271 253 A C -2.669 174.891 177.584 -0.042 0.000 1.091 253 A CA -2.502 49.370 52.037 -0.275 0.000 0.812 253 A CB -0.083 18.380 19.000 -0.896 0.000 1.056 253 A HN 0.664 8.694 8.150 -0.199 0.000 0.489 254 P HA 0.292 nan 4.420 nan 0.000 0.276 254 P C -0.748 176.685 177.300 0.222 0.000 1.244 254 P CA -0.270 62.946 63.100 0.195 0.000 0.801 254 P CB 0.870 32.752 31.700 0.304 0.000 1.006 255 R N -1.936 118.842 120.500 0.462 0.000 2.397 255 R HA 0.222 nan 4.340 nan 0.000 0.241 255 R C -0.605 176.084 176.300 0.649 0.000 0.914 255 R CA -0.165 56.276 56.100 0.569 0.000 1.071 255 R CB 1.111 31.718 30.300 0.512 0.000 1.116 255 R HN -0.180 8.390 8.270 0.501 0.000 0.524 256 G N -2.560 106.658 108.800 0.697 0.000 2.356 256 G HA2 0.064 nan 3.960 nan 0.000 0.266 256 G HA3 0.064 nan 3.960 nan 0.000 0.266 256 G C -3.029 172.034 174.900 0.271 0.000 1.312 256 G CA 0.116 45.428 45.100 0.353 0.000 0.922 256 G HN -0.522 8.183 8.290 0.773 0.048 0.480 257 Y N -4.664 115.412 120.300 -0.373 0.000 2.570 257 Y HA 0.971 nan 4.550 nan 0.000 0.345 257 Y C -2.027 173.670 175.900 -0.338 0.000 1.014 257 Y CA -3.515 54.380 58.100 -0.342 0.000 1.063 257 Y CB 2.487 40.620 38.460 -0.546 0.000 1.272 257 Y HN -0.185 7.539 8.280 -0.928 0.000 0.477 258 F N 0.317 120.412 119.950 0.241 0.000 2.399 258 F HA 0.536 nan 4.527 nan 0.000 0.334 258 F C -0.603 175.341 175.800 0.240 0.000 1.097 258 F CA -0.980 57.145 58.000 0.209 0.000 1.076 258 F CB 2.437 41.555 39.000 0.197 0.000 1.162 258 F HN 0.414 9.018 8.300 0.506 0.000 0.495 259 K N 0.391 120.970 120.400 0.298 0.000 2.110 259 K HA 0.571 nan 4.320 nan 0.000 0.263 259 K C -0.796 175.878 176.600 0.123 0.000 0.975 259 K CA -1.429 54.992 56.287 0.223 0.000 0.895 259 K CB 1.135 33.612 32.500 -0.039 0.000 1.060 259 K HN 0.062 8.440 8.250 0.212 0.000 0.448 260 M N 2.921 122.585 119.600 0.107 0.000 2.238 260 M HA 0.186 nan 4.480 nan 0.000 0.350 260 M C -0.696 175.605 176.300 0.003 0.000 1.138 260 M CA -0.225 55.104 55.300 0.049 0.000 1.040 260 M CB 1.451 34.092 32.600 0.069 0.000 1.639 260 M HN -0.304 8.081 8.290 0.158 0.000 0.451 261 R N 1.300 121.773 120.500 -0.044 0.000 3.006 261 R HA 0.416 nan 4.340 nan 0.000 0.235 261 R C -0.631 175.642 176.300 -0.046 0.000 1.362 261 R CA -1.668 54.401 56.100 -0.051 0.000 1.067 261 R CB 1.537 31.784 30.300 -0.087 0.000 1.396 261 R HN -0.169 8.062 8.270 -0.066 0.000 0.504 262 T N 1.690 116.221 114.554 -0.038 0.000 2.809 262 T HA 0.322 nan 4.350 nan 0.000 0.284 262 T C -1.074 173.607 174.700 -0.033 0.000 0.992 262 T CA -0.282 61.802 62.100 -0.026 0.000 0.957 262 T CB 0.571 69.434 68.868 -0.008 0.000 0.942 262 T HN 0.098 8.315 8.240 -0.039 0.000 0.439 263 G N 3.966 112.747 108.800 -0.031 0.000 2.561 263 G HA2 0.285 nan 3.960 nan 0.000 0.310 263 G HA3 0.285 nan 3.960 nan 0.000 0.310 263 G C -1.725 173.175 174.900 0.002 0.000 1.292 263 G CA 0.432 45.517 45.100 -0.024 0.000 0.811 263 G HN 0.110 8.383 8.290 -0.028 0.000 0.482 264 K N -0.704 119.712 120.400 0.028 0.000 2.500 264 K HA 0.130 nan 4.320 nan 0.000 0.206 264 K C -0.158 176.547 176.600 0.175 0.000 1.034 264 K CA 0.029 56.355 56.287 0.067 0.000 1.179 264 K CB -0.651 31.884 32.500 0.058 0.000 0.884 264 K HN 0.354 8.619 8.250 0.024 0.000 0.493 265 S N 1.111 116.876 115.700 0.109 0.000 2.610 265 S HA 0.244 nan 4.470 nan 0.000 0.273 265 S C -0.751 173.978 174.600 0.215 0.000 1.274 265 S CA 0.177 58.460 58.200 0.139 0.000 1.023 265 S CB 0.849 63.990 63.200 -0.099 0.000 0.962 265 S HN -0.278 7.971 8.310 0.032 0.081 0.523 266 S N 0.258 116.115 115.700 0.262 0.000 2.757 266 S HA 0.271 nan 4.470 nan 0.000 0.285 266 S C -2.447 172.242 174.600 0.149 0.000 1.196 266 S CA -1.030 57.294 58.200 0.206 0.000 0.856 266 S CB 2.296 65.649 63.200 0.254 0.000 1.212 266 S HN 0.318 8.775 8.310 0.245 0.000 0.516 267 I N -0.062 120.536 120.570 0.047 0.000 2.828 267 I HA 0.677 nan 4.170 nan 0.000 0.302 267 I C -2.185 173.919 176.117 -0.021 0.000 1.101 267 I CA -2.043 59.242 61.300 -0.025 0.000 1.031 267 I CB 3.893 41.818 38.000 -0.125 0.000 1.231 267 I HN -0.120 8.121 8.210 0.051 0.000 0.427 268 M N 7.135 126.722 119.600 -0.021 0.000 2.371 268 M HA 0.386 nan 4.480 nan 0.000 0.287 268 M C -2.371 173.922 176.300 -0.011 0.000 1.149 268 M CA -0.710 54.580 55.300 -0.015 0.000 0.929 268 M CB 4.310 36.897 32.600 -0.022 0.000 1.683 268 M HN 0.802 9.087 8.290 -0.008 0.000 0.470 269 R N 4.543 125.037 120.500 -0.010 0.000 2.221 269 R HA 0.516 nan 4.340 nan 0.000 0.327 269 R C -1.379 174.917 176.300 -0.007 0.000 1.033 269 R CA 0.006 56.102 56.100 -0.008 0.000 0.887 269 R CB 0.885 31.180 30.300 -0.009 0.000 1.057 269 R HN 0.377 8.642 8.270 -0.009 0.000 0.455 270 S N 3.483 119.178 115.700 -0.007 0.000 2.535 270 S HA 0.196 nan 4.470 nan 0.000 0.272 270 S C -1.396 173.201 174.600 -0.005 0.000 1.149 270 S CA -1.309 56.888 58.200 -0.005 0.000 0.888 270 S CB 1.628 64.824 63.200 -0.006 0.000 1.110 270 S HN 0.288 8.593 8.310 -0.009 0.000 0.463 271 D N 5.856 126.256 120.400 0.001 0.000 2.368 271 D HA 0.115 nan 4.640 nan 0.000 0.218 271 D C -0.265 176.038 176.300 0.004 0.000 1.112 271 D CA 0.107 54.109 54.000 0.004 0.000 0.834 271 D CB 0.305 41.110 40.800 0.008 0.000 0.953 271 D HN 0.383 8.755 8.370 0.003 0.000 0.505 272 A N 1.798 124.620 122.820 0.003 0.000 2.498 272 A HA 0.115 nan 4.320 nan 0.000 0.239 272 A C -1.949 175.636 177.584 0.002 0.000 1.068 272 A CA -1.003 51.038 52.037 0.006 0.000 0.766 272 A CB -0.410 18.596 19.000 0.010 0.000 1.003 272 A HN -0.479 7.613 8.150 0.002 0.060 0.497 273 P HA 0.048 nan 4.420 nan 0.000 0.271 273 P C -1.396 175.905 177.300 0.002 0.000 1.216 273 P CA 0.216 63.318 63.100 0.003 0.000 0.776 273 P CB 0.344 32.048 31.700 0.006 0.000 0.881 274 I N 2.056 122.625 120.570 -0.002 0.000 2.612 274 I HA 0.473 nan 4.170 nan 0.000 0.295 274 I C -0.512 175.607 176.117 0.004 0.000 1.011 274 I CA 0.309 61.609 61.300 -0.001 0.000 1.326 274 I CB 1.392 39.386 38.000 -0.010 0.000 1.427 274 I HN 0.252 8.459 8.210 -0.005 0.000 0.537 275 D N 5.081 125.486 120.400 0.008 0.000 2.626 275 D HA 0.241 nan 4.640 nan 0.000 0.278 275 D C -2.075 174.231 176.300 0.009 0.000 1.211 275 D CA -1.803 52.202 54.000 0.008 0.000 0.903 275 D CB 4.272 45.078 40.800 0.011 0.000 1.408 275 D HN 0.283 8.660 8.370 0.011 0.000 0.454 276 T N 1.594 116.153 114.554 0.008 0.000 2.743 276 T HA 0.560 nan 4.350 nan 0.000 0.292 276 T C -0.764 173.940 174.700 0.008 0.000 0.972 276 T CA -0.340 61.764 62.100 0.007 0.000 0.967 276 T CB -0.327 68.543 68.868 0.004 0.000 0.926 276 T HN 0.110 8.354 8.240 0.007 0.000 0.459 277 c N 3.882 122.487 118.600 0.009 0.000 3.045 277 c HA 0.290 nan 4.570 nan 0.000 0.338 277 c C -2.336 171.758 174.090 0.008 0.000 1.267 277 c CA -1.417 54.917 56.329 0.009 0.000 1.177 277 c CB 2.452 44.970 42.510 0.013 0.000 1.380 277 c HN 0.193 8.630 8.230 0.009 -0.201 0.469 278 I N -2.762 117.810 120.570 0.004 0.000 2.404 278 I HA 0.592 nan 4.170 nan 0.000 0.293 278 I C -1.806 174.316 176.117 0.008 0.000 0.992 278 I CA -1.683 59.615 61.300 -0.003 0.000 1.149 278 I CB 2.210 40.200 38.000 -0.016 0.000 1.315 278 I HN 0.003 8.216 8.210 0.005 0.000 0.446 279 S N 5.170 120.882 115.700 0.019 0.000 2.546 279 S HA 0.244 nan 4.470 nan 0.000 0.272 279 S C -1.541 173.101 174.600 0.070 0.000 1.140 279 S CA -0.582 57.644 58.200 0.044 0.000 0.920 279 S CB 1.901 65.138 63.200 0.062 0.000 1.083 279 S HN 0.585 8.804 8.310 0.013 0.099 0.476 280 E N 5.282 125.531 120.200 0.082 0.000 2.250 280 E HA 0.048 nan 4.350 nan 0.000 0.192 280 E C -0.580 176.174 176.600 0.257 0.000 0.986 280 E CA 1.971 58.463 56.400 0.154 0.000 0.849 280 E CB 0.930 30.685 29.700 0.093 0.000 0.797 280 E HN 0.480 8.876 8.360 0.060 0.000 0.482 281 c N -0.127 118.567 118.600 0.158 0.000 2.255 281 c HA 0.569 nan 4.570 nan 0.000 0.326 281 c C -1.379 172.795 174.090 0.140 0.000 1.258 281 c CA -1.856 54.552 56.329 0.131 0.000 1.676 281 c CB -0.297 42.262 42.510 0.083 0.000 2.314 281 c HN -0.635 7.667 8.230 0.121 0.000 0.509 282 I N 9.816 130.482 120.570 0.160 0.000 2.441 282 I HA 0.433 nan 4.170 nan 0.000 0.295 282 I C -1.634 174.547 176.117 0.107 0.000 0.994 282 I CA -0.972 60.410 61.300 0.136 0.000 1.144 282 I CB 3.373 41.464 38.000 0.150 0.000 1.314 282 I HN 0.745 9.060 8.210 0.175 0.000 0.445 283 T N 7.671 122.272 114.554 0.078 0.000 2.893 283 T HA 0.524 nan 4.350 nan 0.000 0.291 283 T C -1.405 173.321 174.700 0.043 0.000 1.028 283 T CA -2.711 59.425 62.100 0.061 0.000 0.995 283 T CB 1.641 70.548 68.868 0.065 0.000 1.051 283 T HN -0.193 8.091 8.240 0.073 0.000 0.470 284 P HA -0.069 nan 4.420 nan 0.000 0.225 284 P C -0.293 177.018 177.300 0.019 0.000 1.148 284 P CA 1.744 64.853 63.100 0.016 0.000 0.779 284 P CB 0.271 31.974 31.700 0.006 0.000 0.780 285 N N -2.912 115.804 118.700 0.027 0.000 2.461 285 N HA -0.054 nan 4.740 nan 0.000 0.188 285 N C -0.068 175.460 175.510 0.031 0.000 1.134 285 N CA 0.383 53.450 53.050 0.029 0.000 0.878 285 N CB 0.199 38.708 38.487 0.036 0.000 0.972 285 N HN 0.069 8.452 8.380 0.031 0.015 0.456 286 G N -1.890 106.930 108.800 0.034 0.000 2.440 286 G HA2 -0.248 nan 3.960 nan 0.000 0.684 286 G HA3 -0.248 nan 3.960 nan 0.000 0.684 286 G C -1.525 173.403 174.900 0.048 0.000 1.309 286 G CA -0.761 44.361 45.100 0.036 0.000 0.931 286 G HN -0.158 7.975 8.290 0.035 0.177 0.612 287 S N 1.500 117.231 115.700 0.051 0.000 2.593 287 S HA 0.621 nan 4.470 nan 0.000 0.269 287 S C -0.415 174.219 174.600 0.056 0.000 1.334 287 S CA 1.605 59.843 58.200 0.063 0.000 1.015 287 S CB 0.846 64.085 63.200 0.066 0.000 0.912 287 S HN 0.397 8.630 8.310 0.045 0.103 0.541 288 I N -4.408 116.199 120.570 0.061 0.000 2.730 288 I HA 0.741 nan 4.170 nan 0.000 0.298 288 I C -2.591 173.555 176.117 0.048 0.000 1.089 288 I CA -4.121 57.211 61.300 0.053 0.000 1.041 288 I CB 2.435 40.470 38.000 0.059 0.000 1.235 288 I HN -0.243 8.010 8.210 0.070 0.000 0.423 289 P HA 0.072 nan 4.420 nan 0.000 0.275 289 P C -1.586 175.729 177.300 0.025 0.000 1.228 289 P CA -0.390 62.727 63.100 0.028 0.000 0.786 289 P CB 0.566 32.279 31.700 0.022 0.000 0.927 290 N N 0.934 119.644 118.700 0.018 0.000 2.458 290 N HA 0.002 nan 4.740 nan 0.000 0.274 290 N C -0.484 175.019 175.510 -0.012 0.000 1.242 290 N CA -0.428 52.626 53.050 0.006 0.000 0.904 290 N CB -0.770 37.724 38.487 0.011 0.000 1.206 290 N HN 0.194 8.584 8.380 0.017 0.000 0.510 291 D N -3.546 116.848 120.400 -0.010 0.000 2.162 291 D HA -0.124 nan 4.640 nan 0.000 0.203 291 D C 0.326 176.604 176.300 -0.037 0.000 0.967 291 D CA 0.955 54.944 54.000 -0.019 0.000 0.840 291 D CB 0.055 40.849 40.800 -0.009 0.000 0.972 291 D HN 0.151 8.449 8.370 -0.000 0.072 0.482 292 K N -0.251 120.130 120.400 -0.033 0.000 2.154 292 K HA 0.183 nan 4.320 nan 0.000 0.264 292 K C -1.130 175.394 176.600 -0.127 0.000 1.008 292 K CA -1.406 54.850 56.287 -0.052 0.000 0.937 292 K CB 0.442 32.937 32.500 -0.010 0.000 1.002 292 K HN -0.260 7.980 8.250 -0.016 0.000 0.469 293 P HA 0.073 nan 4.420 nan 0.000 0.227 293 P C -1.265 175.623 177.300 -0.687 0.000 1.161 293 P CA 1.185 63.950 63.100 -0.559 0.000 0.788 293 P CB 0.781 31.981 31.700 -0.833 0.000 0.822 294 F N -2.845 117.099 119.950 -0.011 0.000 2.611 294 F HA 0.707 nan 4.527 nan 0.000 0.324 294 F C -2.160 173.623 175.800 -0.028 0.000 1.061 294 F CA -1.846 56.139 58.000 -0.025 0.000 0.954 294 F CB 3.728 42.700 39.000 -0.048 0.000 1.301 294 F HN -0.431 7.779 8.300 -0.086 0.038 0.482 295 Q N -1.812 118.079 119.800 0.151 0.000 2.482 295 Q HA 0.504 nan 4.340 nan 0.000 0.286 295 Q C -2.114 173.863 176.000 -0.038 0.000 1.007 295 Q CA -0.935 54.913 55.803 0.075 0.000 0.801 295 Q CB 3.210 32.013 28.738 0.109 0.000 1.455 295 Q HN 0.747 9.113 8.270 0.160 0.000 0.398 296 N N 0.967 119.652 118.700 -0.025 0.000 2.240 296 N HA 0.185 nan 4.740 nan 0.000 0.240 296 N C -0.004 175.583 175.510 0.129 0.000 1.277 296 N CA -0.278 52.707 53.050 -0.108 0.000 0.873 296 N CB 1.513 39.930 38.487 -0.117 0.000 1.222 296 N HN 0.302 8.700 8.380 0.031 0.000 0.507 297 V N 0.665 120.686 119.914 0.178 0.000 2.255 297 V HA -0.081 nan 4.120 nan 0.000 0.243 297 V C -0.143 176.077 176.094 0.210 0.000 1.038 297 V CA 3.134 65.531 62.300 0.161 0.000 1.008 297 V CB 0.535 32.427 31.823 0.115 0.000 0.645 297 V HN 0.305 8.861 8.190 0.173 -0.263 0.449 298 N N -2.910 115.933 118.700 0.238 0.000 2.504 298 N HA 0.013 nan 4.740 nan 0.000 0.268 298 N C -1.837 173.592 175.510 -0.136 0.000 1.184 298 N CA -0.503 52.582 53.050 0.059 0.000 0.875 298 N CB 2.575 41.075 38.487 0.022 0.000 1.630 298 N HN -0.548 8.256 8.380 0.286 -0.253 0.486 299 K N 0.486 120.552 120.400 -0.557 0.000 2.487 299 K HA -0.037 nan 4.320 nan 0.000 0.192 299 K C -0.524 175.934 176.600 -0.237 0.000 1.027 299 K CA 0.975 56.857 56.287 -0.675 0.000 1.054 299 K CB 0.040 32.053 32.500 -0.811 0.000 0.824 299 K HN 0.297 8.283 8.250 -0.441 0.000 0.510 300 I N 2.487 122.978 120.570 -0.132 0.000 2.321 300 I HA -0.025 nan 4.170 nan 0.000 0.291 300 I C -1.481 174.639 176.117 0.005 0.000 0.998 300 I CA -0.198 61.073 61.300 -0.047 0.000 1.227 300 I CB 0.924 38.900 38.000 -0.039 0.000 1.368 300 I HN -0.476 7.838 8.210 -0.132 -0.184 0.466 301 T N 2.711 117.284 114.554 0.032 0.000 2.868 301 T HA 0.451 nan 4.350 nan 0.000 0.306 301 T C -2.480 172.277 174.700 0.096 0.000 1.224 301 T CA -1.920 60.218 62.100 0.063 0.000 1.012 301 T CB 2.724 71.623 68.868 0.052 0.000 1.221 301 T HN -0.145 8.110 8.240 0.026 0.000 0.499 302 Y N 3.529 123.813 120.300 -0.027 0.000 2.421 302 Y HA 0.371 nan 4.550 nan 0.000 0.339 302 Y C -1.671 174.167 175.900 -0.103 0.000 0.996 302 Y CA 0.227 58.284 58.100 -0.073 0.000 1.046 302 Y CB 2.076 40.477 38.460 -0.098 0.000 1.226 302 Y HN 0.653 9.025 8.280 0.153 0.000 0.445 303 G N 6.111 114.527 108.800 -0.640 0.000 2.526 303 G HA2 -0.285 nan 3.960 nan 0.000 0.250 303 G HA3 -0.285 nan 3.960 nan 0.000 0.250 303 G C -2.140 172.688 174.900 -0.119 0.000 1.289 303 G CA -0.579 44.299 45.100 -0.369 0.000 0.947 303 G HN 0.060 7.903 8.290 -0.745 0.000 0.517 304 A N 1.781 124.603 122.820 0.002 0.000 2.666 304 A HA 0.180 nan 4.320 nan 0.000 0.301 304 A C -0.885 176.707 177.584 0.014 0.000 1.470 304 A CA 0.070 52.108 52.037 0.002 0.000 1.159 304 A CB -0.808 18.204 19.000 0.020 0.000 1.116 304 A HN 0.096 8.296 8.150 0.083 0.000 0.548 305 c N 3.875 122.478 118.600 0.005 0.000 2.562 305 c HA 0.371 nan 4.570 nan 0.000 0.332 305 c C -2.534 171.568 174.090 0.020 0.000 1.201 305 c CA -2.850 53.495 56.329 0.026 0.000 1.803 305 c CB 0.847 43.382 42.510 0.042 0.000 2.328 305 c HN -0.232 7.992 8.230 -0.011 0.000 0.500 306 P HA 0.049 nan 4.420 nan 0.000 0.272 306 P C -1.741 175.604 177.300 0.075 0.000 1.230 306 P CA -0.523 62.582 63.100 0.008 0.000 0.788 306 P CB 0.624 32.329 31.700 0.009 0.000 0.949 307 K N 1.060 121.518 120.400 0.097 0.000 2.368 307 K HA -0.007 nan 4.320 nan 0.000 0.282 307 K C -0.103 176.653 176.600 0.259 0.000 1.035 307 K CA 0.189 56.594 56.287 0.197 0.000 0.973 307 K CB 0.741 33.402 32.500 0.268 0.000 0.957 307 K HN -0.013 8.246 8.250 0.014 0.000 0.474 308 Y N 3.133 123.504 120.300 0.118 0.000 2.425 308 Y HA 0.150 nan 4.550 nan 0.000 0.331 308 Y C -1.165 174.779 175.900 0.073 0.000 1.157 308 Y CA 1.191 59.345 58.100 0.090 0.000 1.372 308 Y CB 0.702 39.195 38.460 0.054 0.000 1.253 308 Y HN -0.163 8.302 8.280 0.308 0.000 0.536 309 V N 6.949 126.456 119.914 -0.678 0.000 3.040 309 V HA 0.266 nan 4.120 nan 0.000 0.312 309 V C -1.163 174.538 176.094 -0.655 0.000 1.115 309 V CA -1.242 60.772 62.300 -0.476 0.000 0.998 309 V CB 3.690 35.314 31.823 -0.331 0.000 1.042 309 V HN 0.231 7.826 8.190 -0.992 0.000 0.433 310 K N 0.850 121.059 120.400 -0.319 0.000 2.167 310 K HA -0.104 nan 4.320 nan 0.000 0.203 310 K C -0.727 175.768 176.600 -0.176 0.000 1.052 310 K CA 1.645 57.816 56.287 -0.193 0.000 0.956 310 K CB 0.219 32.676 32.500 -0.071 0.000 0.735 310 K HN 0.532 8.643 8.250 -0.231 0.000 0.451 311 Q N -0.938 118.752 119.800 -0.183 0.000 2.364 311 Q HA -0.069 nan 4.340 nan 0.000 0.267 311 Q C -0.842 175.090 176.000 -0.114 0.000 0.999 311 Q CA 0.707 56.432 55.803 -0.131 0.000 0.886 311 Q CB 0.521 29.177 28.738 -0.137 0.000 1.243 311 Q HN -0.438 7.670 8.270 -0.223 0.029 0.415 312 N N -2.364 116.295 118.700 -0.068 0.000 2.282 312 N HA -0.067 nan 4.740 nan 0.000 0.185 312 N C -1.240 174.254 175.510 -0.026 0.000 1.099 312 N CA 0.366 53.390 53.050 -0.044 0.000 0.878 312 N CB 0.767 39.240 38.487 -0.022 0.000 0.993 312 N HN 0.085 8.431 8.380 -0.056 0.000 0.481 313 T N -0.840 113.697 114.554 -0.029 0.000 2.993 313 T HA 0.317 nan 4.350 nan 0.000 0.312 313 T C -2.515 172.174 174.700 -0.017 0.000 1.115 313 T CA -0.501 61.592 62.100 -0.012 0.000 1.027 313 T CB 1.343 70.207 68.868 -0.007 0.000 1.116 313 T HN -0.899 7.318 8.240 -0.040 0.000 0.464 314 L N 5.486 126.711 121.223 0.003 0.000 2.491 314 L HA 0.466 nan 4.340 nan 0.000 0.267 314 L C -2.013 174.875 176.870 0.030 0.000 0.971 314 L CA -0.173 54.670 54.840 0.006 0.000 0.857 314 L CB 3.935 45.992 42.059 -0.002 0.000 1.226 314 L HN 0.757 9.387 8.230 0.020 -0.388 0.408 315 K N 3.586 123.998 120.400 0.019 0.000 2.213 315 K HA 0.602 nan 4.320 nan 0.000 0.270 315 K C -1.282 175.333 176.600 0.025 0.000 1.002 315 K CA -1.296 55.005 56.287 0.023 0.000 0.868 315 K CB 1.326 33.834 32.500 0.014 0.000 1.093 315 K HN -0.012 8.244 8.250 0.009 0.000 0.454 316 L N 5.663 126.905 121.223 0.032 0.000 2.260 316 L HA 0.118 nan 4.340 nan 0.000 0.289 316 L C -1.646 175.237 176.870 0.023 0.000 1.057 316 L CA -1.489 53.370 54.840 0.031 0.000 0.811 316 L CB 1.896 43.978 42.059 0.038 0.000 1.184 316 L HN 0.785 9.036 8.230 0.035 0.000 0.429 317 A N 6.836 129.667 122.820 0.019 0.000 2.520 317 A HA -0.053 nan 4.320 nan 0.000 0.245 317 A C -0.256 177.340 177.584 0.019 0.000 1.072 317 A CA 0.895 52.943 52.037 0.017 0.000 0.761 317 A CB 0.159 19.167 19.000 0.014 0.000 1.004 317 A HN 0.326 8.486 8.150 0.018 0.000 0.499 318 T N -1.290 113.277 114.554 0.022 0.000 3.355 318 T HA 0.262 nan 4.350 nan 0.000 0.276 318 T C -0.430 174.290 174.700 0.034 0.000 1.003 318 T CA -1.006 61.109 62.100 0.024 0.000 0.943 318 T CB -0.014 68.867 68.868 0.023 0.000 1.158 318 T HN 0.475 8.614 8.240 0.023 0.115 0.513 319 G N 1.624 110.447 108.800 0.038 0.000 2.601 319 G HA2 0.162 nan 3.960 nan 0.000 0.291 319 G HA3 0.162 nan 3.960 nan 0.000 0.291 319 G C -1.704 173.228 174.900 0.053 0.000 1.456 319 G CA 0.119 45.257 45.100 0.064 0.000 0.804 319 G HN -0.797 7.452 8.290 0.029 0.059 0.499 320 M N -2.316 117.329 119.600 0.075 0.000 2.061 320 M HA 0.025 nan 4.480 nan 0.000 0.266 320 M C -0.884 175.433 176.300 0.029 0.000 1.284 320 M CA 1.292 56.614 55.300 0.036 0.000 1.112 320 M CB 1.051 33.668 32.600 0.028 0.000 1.365 320 M HN 0.121 8.482 8.290 0.117 0.000 0.453 321 R N -1.417 119.080 120.500 -0.005 0.000 2.491 321 R HA -0.145 nan 4.340 nan 0.000 0.283 321 R C -0.876 175.442 176.300 0.030 0.000 1.072 321 R CA 0.382 56.484 56.100 0.003 0.000 1.048 321 R CB 0.649 30.942 30.300 -0.013 0.000 0.983 321 R HN 0.143 8.389 8.270 -0.039 0.000 0.450 322 N N 5.040 123.753 118.700 0.023 0.000 2.415 322 N HA -0.063 nan 4.740 nan 0.000 0.246 322 N C -0.953 174.581 175.510 0.041 0.000 1.078 322 N CA 0.327 53.390 53.050 0.021 0.000 0.942 322 N CB 0.387 38.869 38.487 -0.009 0.000 1.140 322 N HN -0.110 8.174 8.380 0.012 0.103 0.501 323 V N 6.447 126.411 119.914 0.084 0.000 2.266 323 V HA 0.322 nan 4.120 nan 0.000 0.266 323 V C -1.175 174.944 176.094 0.043 0.000 1.036 323 V CA -2.946 59.399 62.300 0.076 0.000 0.828 323 V CB -0.547 31.355 31.823 0.132 0.000 1.081 323 V HN 0.004 8.272 8.190 0.129 0.000 0.449 324 P HA 0.186 nan 4.420 nan 0.000 0.272 324 P C -0.308 176.986 177.300 -0.010 0.000 1.240 324 P CA -0.120 62.975 63.100 -0.009 0.000 0.791 324 P CB 2.283 33.975 31.700 -0.014 0.000 0.978 325 E N -0.517 119.672 120.200 -0.019 0.000 2.307 325 E HA -0.045 nan 4.350 nan 0.000 0.195 325 E C 0.268 176.862 176.600 -0.011 0.000 0.975 325 E CA 0.659 57.049 56.400 -0.017 0.000 0.878 325 E CB 0.351 30.036 29.700 -0.024 0.000 0.845 325 E HN 0.344 8.690 8.360 -0.023 0.000 0.488 326 K N 0.377 120.770 120.400 -0.011 0.000 2.916 326 K HA -0.090 nan 4.320 nan 0.000 0.320 326 K C 0.372 176.969 176.600 -0.006 0.000 1.032 326 K CA 0.198 56.480 56.287 -0.009 0.000 1.074 326 K CB -0.085 32.410 32.500 -0.009 0.000 1.192 326 K HN -0.153 8.089 8.250 -0.013 0.000 0.468 327 Q N 0.210 120.007 119.800 -0.005 0.000 2.582 327 Q HA 0.139 nan 4.340 nan 0.000 0.173 327 Q C -0.607 175.391 176.000 -0.004 0.000 1.068 327 Q CA 0.368 56.169 55.803 -0.004 0.000 0.917 327 Q CB 0.168 28.904 28.738 -0.003 0.000 2.945 327 Q HN 0.111 8.378 8.270 -0.005 0.000 0.448 328 T N 0.000 114.552 114.554 -0.004 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 328 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.003 0.000 0.658