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 2bof_1_X DATA FIRST_RESID 3 DATA SEQUENCE SPFYVNPNMS SAEWVRNNPN DPRTPVIRDR IASVPQGTWF AHHNPGQITG DATA SEQUENCE QVDALMSAAQ AAGKIPILVV SNAPGRDcXX XXXXGAPSHS AYRSWIDEFA DATA SEQUENCE AGLKNRPAYI IVEPDLISLM SScMQHVQQE VLETMAYAGK ALKAGSSQAR DATA SEQUENCE IYFDAGHSAW HSPAQMASWL QQADISNSAH GIATNTSNYR WTADEVAYAK DATA SEQUENCE AVLSAIGNPS LRAVIDTSRN GNGPAGNEWc DPSGRAIGTP STTNTGDPMI DATA SEQUENCE DAFLWIKLPG EADGcIAGAG QFVPQAAYEM AIAA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.538 174.600 -0.103 0.000 1.055 3 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 3 S CB 0.000 63.209 63.200 0.015 0.000 0.593 4 P HA 0.188 nan 4.420 nan 0.000 0.229 4 P C 0.004 177.061 177.300 -0.405 0.000 1.160 4 P CA 0.456 63.326 63.100 -0.383 0.000 0.777 4 P CB -0.144 31.195 31.700 -0.602 0.000 0.814 5 F N -0.466 119.455 119.950 -0.048 0.000 2.379 5 F HA 0.281 4.943 4.527 0.225 0.000 0.332 5 F C 0.951 176.785 175.800 0.057 0.000 1.096 5 F CA -1.201 56.782 58.000 -0.028 0.000 1.105 5 F CB -0.043 38.914 39.000 -0.072 0.000 1.189 5 F HN -0.188 nan 8.300 nan 0.000 0.515 6 Y N 2.206 122.607 120.300 0.168 0.000 2.377 6 Y HA 0.430 5.116 4.550 0.227 0.000 0.330 6 Y C -0.487 175.470 175.900 0.096 0.000 1.108 6 Y CA -0.864 57.297 58.100 0.101 0.000 1.308 6 Y CB 0.609 39.128 38.460 0.098 0.000 1.216 6 Y HN 0.270 nan 8.280 nan 0.000 0.518 7 V N 7.353 126.989 119.914 -0.465 0.000 2.348 7 V HA 0.110 4.367 4.120 0.228 0.000 0.270 7 V C -0.037 175.525 176.094 -0.887 0.000 1.037 7 V CA -0.979 61.041 62.300 -0.467 0.000 0.872 7 V CB 0.598 32.277 31.823 -0.241 0.000 1.002 7 V HN 0.731 nan 8.190 nan 0.000 0.464 8 N N 7.664 126.009 118.700 -0.593 0.000 2.401 8 N HA 0.233 5.110 4.740 0.228 0.000 0.255 8 N C -1.619 173.799 175.510 -0.152 0.000 1.110 8 N CA -1.936 50.898 53.050 -0.360 0.000 0.949 8 N CB 1.799 40.297 38.487 0.019 0.000 1.110 8 N HN 0.262 nan 8.380 nan 0.000 0.490 9 P HA -0.008 nan 4.420 nan 0.000 0.225 9 P C 0.070 177.366 177.300 -0.006 0.000 1.148 9 P CA 1.115 64.189 63.100 -0.042 0.000 0.779 9 P CB 0.192 31.886 31.700 -0.011 0.000 0.780 10 N N -0.694 118.019 118.700 0.022 0.000 2.461 10 N HA 0.052 4.928 4.740 0.228 0.000 0.188 10 N C 0.870 176.392 175.510 0.019 0.000 1.134 10 N CA -0.194 52.876 53.050 0.033 0.000 0.878 10 N CB -0.341 38.184 38.487 0.063 0.000 0.972 10 N HN 0.283 nan 8.380 nan 0.000 0.456 11 M N -0.695 118.908 119.600 0.006 0.000 2.245 11 M HA 0.230 4.847 4.480 0.228 0.000 0.330 11 M C 0.863 177.129 176.300 -0.056 0.000 1.098 11 M CA 0.153 55.451 55.300 -0.003 0.000 1.172 11 M CB 0.889 33.497 32.600 0.014 0.000 1.467 11 M HN -0.234 nan 8.290 nan 0.000 0.454 12 S N 1.065 116.718 115.700 -0.079 0.000 2.382 12 S HA -0.146 4.461 4.470 0.228 0.000 0.228 12 S C 1.943 176.291 174.600 -0.420 0.000 1.027 12 S CA 1.756 59.873 58.200 -0.138 0.000 0.991 12 S CB -0.446 62.728 63.200 -0.043 0.000 0.823 12 S HN 0.939 nan 8.310 nan 0.000 0.469 13 S N 2.229 117.558 115.700 -0.619 0.000 2.383 13 S HA 0.043 4.650 4.470 0.228 0.000 0.227 13 S C 2.038 176.467 174.600 -0.286 0.000 1.026 13 S CA 0.820 58.464 58.200 -0.928 0.000 0.981 13 S CB -0.557 62.328 63.200 -0.526 0.000 0.818 13 S HN 0.501 nan 8.310 nan 0.000 0.472 14 A N 1.873 124.610 122.820 -0.138 0.000 1.898 14 A HA -0.048 4.409 4.320 0.228 0.000 0.216 14 A C 2.202 179.773 177.584 -0.022 0.000 1.181 14 A CA 1.487 53.500 52.037 -0.041 0.000 0.620 14 A CB -0.836 18.142 19.000 -0.036 0.000 0.819 14 A HN 0.697 nan 8.150 nan 0.000 0.442 15 E N -1.530 118.650 120.200 -0.034 0.000 2.077 15 E HA -0.254 4.233 4.350 0.228 0.000 0.193 15 E C 1.815 178.426 176.600 0.018 0.000 0.989 15 E CA 1.391 57.786 56.400 -0.008 0.000 0.800 15 E CB -0.307 29.395 29.700 0.003 0.000 0.746 15 E HN 0.762 nan 8.360 nan 0.000 0.452 16 W N 0.492 121.700 121.300 -0.154 0.000 2.358 16 W HA -0.188 4.610 4.660 0.229 0.000 0.303 16 W C 1.971 178.475 176.519 -0.025 0.000 1.208 16 W CA 1.454 58.757 57.345 -0.071 0.000 1.274 16 W CB -0.263 29.154 29.460 -0.072 0.000 1.138 16 W HN -0.084 nan 8.180 nan 0.000 0.515 17 V N 1.410 121.432 119.914 0.179 0.000 2.332 17 V HA -0.333 3.923 4.120 0.228 0.000 0.248 17 V C 2.452 178.469 176.094 -0.128 0.000 1.055 17 V CA 2.331 64.658 62.300 0.046 0.000 1.038 17 V CB -0.841 31.065 31.823 0.139 0.000 0.651 17 V HN 0.179 nan 8.190 nan 0.000 0.450 18 R N 0.050 120.496 120.500 -0.090 0.000 2.115 18 R HA -0.112 4.365 4.340 0.228 0.000 0.230 18 R C 1.926 178.135 176.300 -0.151 0.000 1.111 18 R CA 1.727 57.770 56.100 -0.095 0.000 0.976 18 R CB -0.393 29.874 30.300 -0.055 0.000 0.870 18 R HN 0.656 nan 8.270 nan 0.000 0.445 19 N N 0.052 118.621 118.700 -0.218 0.000 2.463 19 N HA -0.005 4.872 4.740 0.228 0.000 0.181 19 N C -0.012 175.281 175.510 -0.362 0.000 1.078 19 N CA 0.250 53.153 53.050 -0.245 0.000 0.902 19 N CB 0.291 38.651 38.487 -0.212 0.000 0.970 19 N HN 0.136 nan 8.380 nan 0.000 0.451 20 N N 0.530 118.909 118.700 -0.536 0.000 2.679 20 N HA 0.116 4.993 4.740 0.228 0.000 0.302 20 N C -2.213 173.051 175.510 -0.410 0.000 1.941 20 N CA -0.748 51.932 53.050 -0.617 0.000 0.875 20 N CB 1.363 39.077 38.487 -1.289 0.000 1.278 20 N HN 0.171 nan 8.380 nan 0.000 0.490 21 P HA -0.071 nan 4.420 nan 0.000 0.220 21 P C 0.496 177.741 177.300 -0.092 0.000 1.148 21 P CA 1.186 64.205 63.100 -0.134 0.000 0.803 21 P CB 0.316 31.960 31.700 -0.094 0.000 0.782 22 N N -0.675 117.965 118.700 -0.100 0.000 2.353 22 N HA -0.014 4.862 4.740 0.228 0.000 0.185 22 N C 0.661 176.146 175.510 -0.042 0.000 1.098 22 N CA -0.254 52.761 53.050 -0.058 0.000 0.872 22 N CB -0.019 38.438 38.487 -0.051 0.000 0.970 22 N HN 0.133 nan 8.380 nan 0.000 0.467 23 D N 1.820 122.184 120.400 -0.060 0.000 2.455 23 D HA -0.015 4.761 4.640 0.228 0.000 0.241 23 D C -1.384 174.940 176.300 0.039 0.000 1.138 23 D CA -1.361 52.644 54.000 0.009 0.000 0.877 23 D CB 1.314 42.151 40.800 0.062 0.000 1.187 23 D HN 0.112 nan 8.370 nan 0.000 0.451 24 P HA -0.050 nan 4.420 nan 0.000 0.226 24 P C 0.763 178.033 177.300 -0.050 0.000 1.153 24 P CA 0.701 63.789 63.100 -0.020 0.000 0.777 24 P CB 0.294 31.961 31.700 -0.055 0.000 0.794 25 R N -1.104 119.365 120.500 -0.052 0.000 2.297 25 R HA 0.115 4.592 4.340 0.228 0.000 0.197 25 R C 2.022 178.469 176.300 0.245 0.000 0.943 25 R CA 0.651 56.702 56.100 -0.082 0.000 1.038 25 R CB -0.634 29.540 30.300 -0.210 0.000 0.957 25 R HN 0.114 nan 8.270 nan 0.000 0.484 26 T N 1.554 116.272 114.554 0.273 0.000 2.777 26 T HA -0.044 4.443 4.350 0.228 0.000 0.266 26 T C -1.047 173.788 174.700 0.225 0.000 1.040 26 T CA 1.018 63.307 62.100 0.315 0.000 1.141 26 T CB -0.702 68.262 68.868 0.160 0.000 0.868 26 T HN 0.123 nan 8.240 nan 0.000 0.444 27 P HA -0.063 nan 4.420 nan 0.000 0.215 27 P C 1.653 179.052 177.300 0.166 0.000 1.157 27 P CA 0.712 63.895 63.100 0.138 0.000 0.874 27 P CB -0.193 31.575 31.700 0.113 0.000 0.790 28 V N -0.707 119.339 119.914 0.220 0.000 2.307 28 V HA -0.200 4.057 4.120 0.228 0.000 0.245 28 V C 2.372 178.599 176.094 0.222 0.000 1.045 28 V CA 1.538 63.970 62.300 0.220 0.000 1.024 28 V CB -0.995 31.002 31.823 0.290 0.000 0.651 28 V HN 0.035 nan 8.190 nan 0.000 0.449 29 I N -0.285 120.456 120.570 0.284 0.000 2.226 29 I HA -0.251 4.056 4.170 0.228 0.000 0.245 29 I C 2.731 178.987 176.117 0.231 0.000 1.100 29 I CA 1.678 63.144 61.300 0.276 0.000 1.374 29 I CB -0.413 37.789 38.000 0.338 0.000 1.057 29 I HN 0.236 nan 8.210 nan 0.000 0.413 30 R N 0.933 121.561 120.500 0.213 0.000 2.073 30 R HA -0.193 4.284 4.340 0.228 0.000 0.234 30 R C 1.654 178.021 176.300 0.111 0.000 1.134 30 R CA 2.071 58.260 56.100 0.149 0.000 0.952 30 R CB -0.099 30.275 30.300 0.124 0.000 0.850 30 R HN 0.284 nan 8.270 nan 0.000 0.433 31 D N -0.545 119.922 120.400 0.112 0.000 2.249 31 D HA -0.026 4.751 4.640 0.228 0.000 0.205 31 D C 1.677 178.025 176.300 0.080 0.000 0.962 31 D CA 0.880 54.928 54.000 0.080 0.000 0.860 31 D CB 0.155 41.000 40.800 0.076 0.000 0.955 31 D HN 0.287 nan 8.370 nan 0.000 0.505 32 R N -0.646 119.925 120.500 0.119 0.000 2.279 32 R HA 0.343 4.819 4.340 0.228 0.000 0.195 32 R C 1.657 178.097 176.300 0.234 0.000 0.905 32 R CA 0.180 56.366 56.100 0.144 0.000 1.044 32 R CB 1.161 31.547 30.300 0.144 0.000 1.056 32 R HN 0.171 nan 8.270 nan 0.000 0.535 33 I N -0.809 119.907 120.570 0.243 0.000 3.739 33 I HA 0.122 4.429 4.170 0.228 0.000 0.272 33 I C 1.924 178.185 176.117 0.241 0.000 1.167 33 I CA 0.330 61.851 61.300 0.369 0.000 1.386 33 I CB 0.050 38.252 38.000 0.337 0.000 1.490 33 I HN -0.036 nan 8.210 nan 0.000 0.452 34 A N 0.774 123.687 122.820 0.154 0.000 2.119 34 A HA -0.123 4.334 4.320 0.228 0.000 0.217 34 A C 2.194 179.797 177.584 0.033 0.000 1.153 34 A CA 1.699 53.785 52.037 0.082 0.000 0.692 34 A CB -0.580 18.461 19.000 0.069 0.000 0.799 34 A HN 0.507 nan 8.150 nan 0.000 0.458 35 S N -1.096 114.618 115.700 0.023 0.000 2.593 35 S HA 0.231 4.838 4.470 0.228 0.000 0.217 35 S C 0.297 174.847 174.600 -0.083 0.000 0.966 35 S CA 0.061 58.246 58.200 -0.024 0.000 0.914 35 S CB -0.363 62.830 63.200 -0.012 0.000 0.776 35 S HN 0.085 nan 8.310 nan 0.000 0.523 36 V N 3.586 123.424 119.914 -0.125 0.000 2.439 36 V HA 0.415 4.672 4.120 0.228 0.000 0.282 36 V C -2.523 173.460 176.094 -0.185 0.000 1.039 36 V CA -2.304 59.816 62.300 -0.299 0.000 0.913 36 V CB 1.100 32.444 31.823 -0.798 0.000 0.983 36 V HN 0.143 nan 8.190 nan 0.000 0.460 37 P HA 0.180 nan 4.420 nan 0.000 0.264 37 P C -0.679 176.625 177.300 0.005 0.000 1.193 37 P CA 0.292 63.365 63.100 -0.045 0.000 0.763 37 P CB 0.346 32.069 31.700 0.039 0.000 0.810 38 Q N 0.982 120.844 119.800 0.104 0.000 2.495 38 Q HA 0.587 5.064 4.340 0.228 0.000 0.287 38 Q C 0.200 176.333 176.000 0.221 0.000 1.078 38 Q CA -1.090 54.845 55.803 0.220 0.000 0.793 38 Q CB 1.728 30.645 28.738 0.299 0.000 1.459 38 Q HN 0.449 nan 8.270 nan 0.000 0.422 39 G N 0.375 109.340 108.800 0.274 0.000 2.432 39 G HA2 0.228 4.324 3.960 0.228 0.000 0.239 39 G HA3 0.228 4.324 3.960 0.228 0.000 0.239 39 G C -0.614 174.495 174.900 0.349 0.000 1.291 39 G CA 0.063 45.319 45.100 0.261 0.000 0.863 39 G HN 0.342 nan 8.290 nan 0.000 0.560 40 T N 2.254 116.981 114.554 0.289 0.000 2.758 40 T HA 0.322 4.808 4.350 0.228 0.000 0.285 40 T C -0.793 174.018 174.700 0.185 0.000 0.981 40 T CA -0.095 62.158 62.100 0.255 0.000 0.965 40 T CB 0.674 69.677 68.868 0.226 0.000 0.927 40 T HN 0.459 nan 8.240 nan 0.000 0.448 41 W N 2.713 123.946 121.300 -0.111 0.000 2.417 41 W HA 0.598 5.393 4.660 0.225 0.000 0.317 41 W C -0.681 175.680 176.519 -0.264 0.000 1.121 41 W CA -1.162 56.164 57.345 -0.032 0.000 1.208 41 W CB 0.456 29.923 29.460 0.012 0.000 1.253 41 W HN 0.534 nan 8.180 nan 0.000 0.533 42 F N 2.724 122.945 119.950 0.453 0.000 2.443 42 F HA 0.478 5.141 4.527 0.226 0.000 0.369 42 F C 0.640 176.682 175.800 0.402 0.000 1.090 42 F CA -0.693 57.605 58.000 0.496 0.000 1.129 42 F CB 0.978 40.389 39.000 0.685 0.000 1.367 42 F HN 0.515 nan 8.300 nan 0.000 0.465 43 A N 2.116 125.099 122.820 0.272 0.000 2.610 43 A HA 0.390 4.847 4.320 0.228 0.000 0.291 43 A C -0.512 176.917 177.584 -0.259 0.000 1.116 43 A CA -0.104 51.941 52.037 0.013 0.000 0.963 43 A CB -0.480 18.512 19.000 -0.015 0.000 1.220 43 A HN 0.737 nan 8.150 nan 0.000 0.530 44 H N -1.324 117.852 119.070 0.177 0.000 2.572 44 H HA 0.420 5.113 4.556 0.229 0.000 0.359 44 H C -0.751 174.579 175.328 0.003 0.000 1.134 44 H CA -0.578 55.536 56.048 0.110 0.000 1.187 44 H CB 1.119 30.980 29.762 0.165 0.000 1.597 44 H HN 0.396 nan 8.280 nan 0.000 0.524 45 H N 2.934 121.996 119.070 -0.012 0.000 3.109 45 H HA 0.124 4.817 4.556 0.227 0.000 0.266 45 H C -0.367 175.013 175.328 0.087 0.000 1.334 45 H CA -0.606 55.341 56.048 -0.168 0.000 1.456 45 H CB -0.035 29.640 29.762 -0.146 0.000 1.587 45 H HN 0.574 nan 8.280 nan 0.000 0.500 46 N N 5.357 124.075 118.700 0.029 0.000 2.723 46 N HA 0.178 5.054 4.740 0.228 0.000 0.290 46 N C -3.302 172.325 175.510 0.196 0.000 1.882 46 N CA -1.929 51.215 53.050 0.157 0.000 0.851 46 N CB 0.728 39.369 38.487 0.257 0.000 1.234 46 N HN 0.325 nan 8.380 nan 0.000 0.491 47 P HA 0.206 nan 4.420 nan 0.000 0.272 47 P C 0.999 178.330 177.300 0.052 0.000 1.223 47 P CA 1.029 64.181 63.100 0.086 0.000 0.784 47 P CB 0.930 32.651 31.700 0.036 0.000 0.923 48 G N 2.569 111.387 108.800 0.030 0.000 2.383 48 G HA2 -0.300 3.797 3.960 0.228 0.000 0.229 48 G HA3 -0.300 3.797 3.960 0.228 0.000 0.229 48 G C 0.951 175.862 174.900 0.018 0.000 1.089 48 G CA 0.474 45.587 45.100 0.022 0.000 0.640 48 G HN 0.521 nan 8.290 nan 0.000 0.510 49 Q N -0.666 119.157 119.800 0.040 0.000 2.353 49 Q HA 0.499 4.976 4.340 0.228 0.000 0.240 49 Q C 2.233 178.249 176.000 0.027 0.000 0.868 49 Q CA 0.527 56.356 55.803 0.044 0.000 0.944 49 Q CB 0.231 29.017 28.738 0.081 0.000 1.104 49 Q HN 0.520 nan 8.270 nan 0.000 0.531 50 I N 0.440 121.016 120.570 0.011 0.000 2.286 50 I HA -0.254 4.053 4.170 0.228 0.000 0.248 50 I C 1.626 177.590 176.117 -0.254 0.000 1.115 50 I CA 1.646 62.895 61.300 -0.086 0.000 1.392 50 I CB -0.265 37.606 38.000 -0.214 0.000 1.065 50 I HN 0.145 nan 8.210 nan 0.000 0.418 51 T N 0.154 114.575 114.554 -0.221 0.000 2.684 51 T HA -0.127 4.360 4.350 0.228 0.000 0.267 51 T C 1.796 176.376 174.700 -0.199 0.000 1.036 51 T CA 1.488 63.443 62.100 -0.243 0.000 1.148 51 T CB -1.044 67.726 68.868 -0.163 0.000 0.863 51 T HN 0.569 nan 8.240 nan 0.000 0.436 52 G N 0.642 109.373 108.800 -0.116 0.000 2.422 52 G HA2 -0.178 3.919 3.960 0.228 0.000 0.218 52 G HA3 -0.178 3.919 3.960 0.228 0.000 0.218 52 G C 1.522 176.386 174.900 -0.060 0.000 1.140 52 G CA 0.416 45.472 45.100 -0.074 0.000 0.775 52 G HN 0.476 nan 8.290 nan 0.000 0.545 53 Q N -0.228 119.547 119.800 -0.041 0.000 2.046 53 Q HA -0.048 4.429 4.340 0.228 0.000 0.200 53 Q C 2.861 178.838 176.000 -0.038 0.000 0.975 53 Q CA 1.314 57.146 55.803 0.048 0.000 0.836 53 Q CB -0.230 28.635 28.738 0.211 0.000 0.896 53 Q HN 0.383 nan 8.270 nan 0.000 0.428 54 V N 1.428 121.151 119.914 -0.318 0.000 2.295 54 V HA -0.244 4.013 4.120 0.228 0.000 0.246 54 V C 1.976 177.903 176.094 -0.278 0.000 1.049 54 V CA 1.995 63.984 62.300 -0.518 0.000 1.024 54 V CB -0.535 30.674 31.823 -1.024 0.000 0.648 54 V HN 0.380 nan 8.190 nan 0.000 0.447 55 D N 0.280 120.545 120.400 -0.226 0.000 2.123 55 D HA -0.157 4.620 4.640 0.228 0.000 0.196 55 D C 2.157 178.402 176.300 -0.092 0.000 0.992 55 D CA 1.701 55.613 54.000 -0.147 0.000 0.833 55 D CB -0.110 40.616 40.800 -0.123 0.000 0.954 55 D HN 0.370 nan 8.370 nan 0.000 0.455 56 A N 0.549 123.335 122.820 -0.057 0.000 1.877 56 A HA -0.129 4.328 4.320 0.228 0.000 0.216 56 A C 2.503 180.081 177.584 -0.010 0.000 1.186 56 A CA 1.389 53.416 52.037 -0.016 0.000 0.620 56 A CB -1.009 18.003 19.000 0.021 0.000 0.822 56 A HN 0.399 nan 8.150 nan 0.000 0.443 57 L N -0.990 120.241 121.223 0.014 0.000 2.017 57 L HA -0.192 4.284 4.340 0.228 0.000 0.208 57 L C 2.608 179.409 176.870 -0.114 0.000 1.073 57 L CA 1.574 56.430 54.840 0.026 0.000 0.745 57 L CB -0.234 41.919 42.059 0.156 0.000 0.894 57 L HN 0.321 nan 8.230 nan 0.000 0.432 58 M N -1.104 118.429 119.600 -0.113 0.000 2.213 58 M HA -0.167 4.449 4.480 0.228 0.000 0.263 58 M C 2.402 178.613 176.300 -0.148 0.000 1.062 58 M CA 1.414 56.630 55.300 -0.141 0.000 1.105 58 M CB -1.198 31.330 32.600 -0.120 0.000 1.385 58 M HN 0.241 nan 8.290 nan 0.000 0.417 59 S N 0.885 116.517 115.700 -0.114 0.000 2.371 59 S HA 0.006 4.612 4.470 0.228 0.000 0.224 59 S C 2.142 176.683 174.600 -0.100 0.000 1.029 59 S CA 1.163 59.310 58.200 -0.090 0.000 0.978 59 S CB -0.291 62.874 63.200 -0.059 0.000 0.833 59 S HN 0.562 nan 8.310 nan 0.000 0.466 60 A N 1.725 124.478 122.820 -0.111 0.000 1.877 60 A HA 0.113 4.570 4.320 0.228 0.000 0.216 60 A C 2.359 179.804 177.584 -0.231 0.000 1.186 60 A CA 1.703 53.685 52.037 -0.091 0.000 0.620 60 A CB -1.122 17.883 19.000 0.008 0.000 0.822 60 A HN 0.504 nan 8.150 nan 0.000 0.443 61 A N -1.000 121.478 122.820 -0.569 0.000 1.902 61 A HA -0.199 4.257 4.320 0.228 0.000 0.217 61 A C 2.156 179.591 177.584 -0.249 0.000 1.181 61 A CA 2.073 53.675 52.037 -0.725 0.000 0.623 61 A CB -0.534 17.968 19.000 -0.831 0.000 0.818 61 A HN 0.557 nan 8.150 nan 0.000 0.443 62 Q N -0.357 119.336 119.800 -0.178 0.000 2.124 62 Q HA -0.012 4.465 4.340 0.228 0.000 0.202 62 Q C 2.021 177.986 176.000 -0.059 0.000 0.977 62 Q CA 1.863 57.609 55.803 -0.095 0.000 0.850 62 Q CB -0.495 28.195 28.738 -0.080 0.000 0.901 62 Q HN 0.583 nan 8.270 nan 0.000 0.429 63 A N -0.053 122.735 122.820 -0.053 0.000 1.969 63 A HA -0.006 4.451 4.320 0.228 0.000 0.218 63 A C 2.150 179.736 177.584 0.003 0.000 1.169 63 A CA 1.534 53.560 52.037 -0.019 0.000 0.635 63 A CB -0.831 18.165 19.000 -0.008 0.000 0.810 63 A HN 0.476 nan 8.150 nan 0.000 0.445 64 A N -1.627 121.204 122.820 0.019 0.000 2.167 64 A HA 0.392 4.849 4.320 0.228 0.000 0.214 64 A C 1.805 179.411 177.584 0.037 0.000 1.151 64 A CA 1.214 53.289 52.037 0.063 0.000 0.735 64 A CB -0.957 18.147 19.000 0.173 0.000 0.802 64 A HN 1.894 nan 8.150 nan 0.000 0.467 65 G N -0.594 108.207 108.800 0.002 0.000 2.221 65 G HA2 -0.223 3.874 3.960 0.228 0.000 0.265 65 G HA3 -0.223 3.874 3.960 0.228 0.000 0.265 65 G C -0.011 174.880 174.900 -0.015 0.000 1.041 65 G CA 0.673 45.765 45.100 -0.013 0.000 0.807 65 G HN 0.448 nan 8.290 nan 0.000 0.502 66 K N -0.878 119.524 120.400 0.003 0.000 2.352 66 K HA 0.760 5.217 4.320 0.228 0.000 0.240 66 K C -0.179 176.421 176.600 0.000 0.000 1.017 66 K CA -1.102 55.201 56.287 0.026 0.000 0.851 66 K CB 1.893 34.503 32.500 0.183 0.000 1.261 66 K HN 0.123 nan 8.250 nan 0.000 0.451 67 I N 3.594 124.173 120.570 0.015 0.000 2.382 67 I HA 0.224 4.531 4.170 0.228 0.000 0.286 67 I C -2.182 174.058 176.117 0.206 0.000 1.002 67 I CA -1.978 59.348 61.300 0.043 0.000 1.135 67 I CB 1.933 39.893 38.000 -0.067 0.000 1.288 67 I HN 0.232 nan 8.210 nan 0.000 0.448 68 P HA 0.304 nan 4.420 nan 0.000 0.277 68 P C -0.644 176.827 177.300 0.285 0.000 1.240 68 P CA -0.248 63.024 63.100 0.287 0.000 0.798 68 P CB 1.197 33.014 31.700 0.196 0.000 0.979 69 I N 2.527 123.259 120.570 0.271 0.000 2.304 69 I HA 0.290 4.596 4.170 0.228 0.000 0.291 69 I C 0.303 176.573 176.117 0.256 0.000 1.018 69 I CA -0.472 60.964 61.300 0.226 0.000 1.260 69 I CB 0.430 38.497 38.000 0.112 0.000 1.390 69 I HN 0.058 nan 8.210 nan 0.000 0.475 70 L N 6.878 128.266 121.223 0.274 0.000 2.334 70 L HA 0.700 5.176 4.340 0.228 0.000 0.276 70 L C -0.725 176.252 176.870 0.180 0.000 1.014 70 L CA -1.060 53.985 54.840 0.341 0.000 0.815 70 L CB 2.114 44.434 42.059 0.435 0.000 1.268 70 L HN 0.235 nan 8.230 nan 0.000 0.428 71 V N 2.750 122.734 119.914 0.117 0.000 2.483 71 V HA 0.375 4.632 4.120 0.228 0.000 0.297 71 V C -0.170 175.954 176.094 0.051 0.000 1.027 71 V CA -0.796 61.379 62.300 -0.209 0.000 0.855 71 V CB 2.078 33.242 31.823 -1.099 0.000 0.995 71 V HN 0.515 nan 8.190 nan 0.000 0.424 72 V N 1.658 121.587 119.914 0.025 0.000 2.427 72 V HA 0.853 5.110 4.120 0.228 0.000 0.286 72 V C 0.196 176.385 176.094 0.158 0.000 1.034 72 V CA -0.134 62.270 62.300 0.173 0.000 0.893 72 V CB 1.562 33.395 31.823 0.017 0.000 0.982 72 V HN 0.843 nan 8.190 nan 0.000 0.452 73 S N 3.815 119.658 115.700 0.239 0.000 2.486 73 S HA 0.374 4.981 4.470 0.228 0.000 0.144 73 S C 0.185 174.830 174.600 0.075 0.000 1.542 73 S CA -0.239 58.055 58.200 0.156 0.000 1.262 73 S CB -0.411 62.946 63.200 0.261 0.000 1.462 73 S HN 1.027 nan 8.310 nan 0.000 0.381 74 N N 1.263 119.979 118.700 0.027 0.000 2.116 74 N HA 0.242 5.119 4.740 0.228 0.000 0.230 74 N C 0.170 175.618 175.510 -0.104 0.000 1.326 74 N CA -0.070 52.904 53.050 -0.127 0.000 0.867 74 N CB 0.780 38.881 38.487 -0.642 0.000 1.174 74 N HN 0.503 nan 8.380 nan 0.000 0.506 75 A N 1.975 124.611 122.820 -0.307 0.000 2.327 75 A HA 0.554 5.011 4.320 0.228 0.000 0.283 75 A C -2.386 174.952 177.584 -0.410 0.000 1.127 75 A CA -1.087 50.522 52.037 -0.713 0.000 0.810 75 A CB 0.262 18.641 19.000 -1.036 0.000 1.066 75 A HN 0.143 nan 8.150 nan 0.000 0.492 76 P HA 0.414 nan 4.420 nan 0.000 0.271 76 P C 0.745 177.879 177.300 -0.277 0.000 1.218 76 P CA 0.953 63.821 63.100 -0.387 0.000 0.780 76 P CB 1.148 32.507 31.700 -0.568 0.000 0.901 77 G N 2.001 110.690 108.800 -0.184 0.000 2.738 77 G HA2 -0.160 3.936 3.960 0.228 0.000 0.195 77 G HA3 -0.160 3.936 3.960 0.228 0.000 0.195 77 G C 1.160 175.989 174.900 -0.119 0.000 1.001 77 G CA -0.296 44.727 45.100 -0.128 0.000 0.759 77 G HN 0.454 nan 8.290 nan 0.000 0.494 78 R N 0.645 121.077 120.500 -0.113 0.000 2.062 78 R HA 0.097 4.574 4.340 0.228 0.000 0.229 78 R C 0.372 176.636 176.300 -0.060 0.000 1.128 78 R CA 1.494 57.544 56.100 -0.083 0.000 0.960 78 R CB -0.201 30.057 30.300 -0.070 0.000 0.855 78 R HN 0.314 nan 8.270 nan 0.000 0.432 79 D N 0.235 120.599 120.400 -0.060 0.000 3.060 79 D HA 0.076 4.852 4.640 0.228 0.000 0.245 79 D C -0.355 175.921 176.300 -0.039 0.000 1.274 79 D CA -0.098 53.877 54.000 -0.041 0.000 0.864 79 D CB 0.072 40.850 40.800 -0.038 0.000 1.073 79 D HN 0.307 nan 8.370 nan 0.000 0.473 88 A N 0.997 123.686 122.820 -0.218 0.000 2.483 88 A HA 0.572 5.029 4.320 0.228 0.000 0.238 88 A C -0.458 176.906 177.584 -0.368 0.000 1.070 88 A CA 0.039 51.828 52.037 -0.415 0.000 0.770 88 A CB 0.160 19.048 19.000 -0.186 0.000 1.008 88 A HN 0.428 nan 8.150 nan 0.000 0.497 89 P HA -0.009 nan 4.420 nan 0.000 0.229 89 P C 0.211 177.396 177.300 -0.192 0.000 1.160 89 P CA 1.405 64.355 63.100 -0.250 0.000 0.777 89 P CB 0.026 31.597 31.700 -0.215 0.000 0.814 90 S N -2.836 112.746 115.700 -0.195 0.000 2.615 90 S HA 0.289 4.896 4.470 0.228 0.000 0.269 90 S C 0.738 175.260 174.600 -0.130 0.000 1.161 90 S CA -0.747 57.364 58.200 -0.149 0.000 0.817 90 S CB 0.552 63.718 63.200 -0.056 0.000 1.131 90 S HN -0.099 nan 8.310 nan 0.000 0.467 91 H N 1.557 120.609 119.070 -0.030 0.000 2.389 91 H HA -0.033 4.659 4.556 0.227 0.000 0.299 91 H C 2.571 177.917 175.328 0.030 0.000 1.081 91 H CA 2.230 58.269 56.048 -0.015 0.000 1.345 91 H CB -0.289 29.434 29.762 -0.065 0.000 1.393 91 H HN 0.799 nan 8.280 nan 0.000 0.520 92 S N 0.672 116.440 115.700 0.113 0.000 2.368 92 S HA -0.079 4.528 4.470 0.228 0.000 0.224 92 S C 2.465 177.112 174.600 0.078 0.000 1.029 92 S CA 0.933 59.162 58.200 0.048 0.000 0.988 92 S CB -0.385 62.833 63.200 0.029 0.000 0.838 92 S HN 0.394 nan 8.310 nan 0.000 0.462 93 A N 0.453 123.330 122.820 0.096 0.000 1.972 93 A HA 0.001 4.457 4.320 0.228 0.000 0.219 93 A C 2.056 179.812 177.584 0.287 0.000 1.169 93 A CA 1.439 53.572 52.037 0.159 0.000 0.635 93 A CB -1.170 17.863 19.000 0.056 0.000 0.810 93 A HN 0.726 nan 8.150 nan 0.000 0.446 94 Y N 0.450 120.821 120.300 0.118 0.000 2.200 94 Y HA -0.159 4.527 4.550 0.227 0.000 0.290 94 Y C 2.450 178.511 175.900 0.268 0.000 1.137 94 Y CA 1.957 60.174 58.100 0.194 0.000 1.163 94 Y CB -0.222 38.278 38.460 0.067 0.000 0.988 94 Y HN 0.249 nan 8.280 nan 0.000 0.518 95 R N -0.690 119.911 120.500 0.169 0.000 2.096 95 R HA -0.152 4.324 4.340 0.228 0.000 0.235 95 R C 2.700 179.033 176.300 0.054 0.000 1.127 95 R CA 1.270 57.364 56.100 -0.012 0.000 0.968 95 R CB -0.558 29.465 30.300 -0.462 0.000 0.861 95 R HN 0.272 nan 8.270 nan 0.000 0.440 96 S N 0.067 115.817 115.700 0.083 0.000 2.356 96 S HA -0.204 4.403 4.470 0.228 0.000 0.223 96 S C 1.603 176.279 174.600 0.126 0.000 1.032 96 S CA 1.235 59.502 58.200 0.112 0.000 1.005 96 S CB -0.233 63.043 63.200 0.127 0.000 0.867 96 S HN 0.580 nan 8.310 nan 0.000 0.449 97 W N 1.107 122.375 121.300 -0.054 0.000 2.381 97 W HA 0.006 4.801 4.660 0.226 0.000 0.301 97 W C 1.807 178.254 176.519 -0.119 0.000 1.205 97 W CA 0.959 58.246 57.345 -0.097 0.000 1.285 97 W CB -0.471 28.924 29.460 -0.107 0.000 1.133 97 W HN 0.335 nan 8.180 nan 0.000 0.521 98 I N 1.053 121.560 120.570 -0.105 0.000 2.394 98 I HA -0.254 4.053 4.170 0.228 0.000 0.251 98 I C 1.895 177.943 176.117 -0.115 0.000 1.136 98 I CA 1.843 62.988 61.300 -0.259 0.000 1.425 98 I CB -0.602 37.277 38.000 -0.201 0.000 1.079 98 I HN -0.089 nan 8.210 nan 0.000 0.425 99 D N 0.435 120.836 120.400 0.002 0.000 2.117 99 D HA -0.186 4.591 4.640 0.228 0.000 0.197 99 D C 2.060 178.323 176.300 -0.062 0.000 0.987 99 D CA 1.233 55.242 54.000 0.014 0.000 0.829 99 D CB -0.093 40.760 40.800 0.088 0.000 0.961 99 D HN 0.493 nan 8.370 nan 0.000 0.460 100 E N -0.314 119.817 120.200 -0.115 0.000 2.110 100 E HA -0.156 4.331 4.350 0.228 0.000 0.193 100 E C 1.948 178.392 176.600 -0.261 0.000 0.988 100 E CA 0.334 56.631 56.400 -0.172 0.000 0.804 100 E CB -0.167 29.424 29.700 -0.181 0.000 0.745 100 E HN 0.216 nan 8.360 nan 0.000 0.458 101 F N 1.699 121.307 119.950 -0.570 0.000 2.069 101 F HA -0.219 4.444 4.527 0.227 0.000 0.298 101 F C 2.290 177.861 175.800 -0.380 0.000 1.113 101 F CA 1.591 59.219 58.000 -0.620 0.000 1.214 101 F CB -0.435 38.028 39.000 -0.896 0.000 0.978 101 F HN -0.060 nan 8.300 nan 0.000 0.474 102 A N 0.314 123.161 122.820 0.045 0.000 1.940 102 A HA -0.105 4.352 4.320 0.228 0.000 0.219 102 A C 2.365 179.902 177.584 -0.079 0.000 1.176 102 A CA 1.775 53.823 52.037 0.019 0.000 0.631 102 A CB -1.597 17.401 19.000 -0.002 0.000 0.814 102 A HN 0.520 nan 8.150 nan 0.000 0.446 103 A N -0.685 122.070 122.820 -0.109 0.000 2.070 103 A HA 0.130 4.587 4.320 0.228 0.000 0.220 103 A C 2.198 179.696 177.584 -0.144 0.000 1.159 103 A CA 1.705 53.676 52.037 -0.110 0.000 0.656 103 A CB -1.025 17.915 19.000 -0.099 0.000 0.800 103 A HN 0.756 nan 8.150 nan 0.000 0.453 104 G N -0.817 107.849 108.800 -0.223 0.000 2.712 104 G HA2 0.113 4.210 3.960 0.228 0.000 0.212 104 G HA3 0.113 4.210 3.960 0.228 0.000 0.212 104 G C 1.361 176.130 174.900 -0.220 0.000 1.142 104 G CA 0.538 45.485 45.100 -0.254 0.000 0.789 104 G HN 0.442 nan 8.290 nan 0.000 0.535 105 L N -0.417 120.697 121.223 -0.181 0.000 2.109 105 L HA 0.058 4.535 4.340 0.228 0.000 0.207 105 L C 1.072 177.888 176.870 -0.089 0.000 1.086 105 L CA 0.444 55.209 54.840 -0.124 0.000 0.760 105 L CB -0.157 41.862 42.059 -0.065 0.000 0.910 105 L HN 0.023 nan 8.230 nan 0.000 0.437 106 K N 1.079 121.431 120.400 -0.080 0.000 3.156 106 K HA -0.300 4.156 4.320 0.228 0.000 0.266 106 K C 0.181 176.751 176.600 -0.050 0.000 0.966 106 K CA 1.002 57.251 56.287 -0.063 0.000 0.719 106 K CB -2.656 29.804 32.500 -0.066 0.000 1.333 106 K HN 0.715 nan 8.250 nan 0.000 0.468 107 N N -0.754 117.919 118.700 -0.044 0.000 2.741 107 N HA -0.242 4.635 4.740 0.228 0.000 0.251 107 N C -0.591 174.900 175.510 -0.031 0.000 1.112 107 N CA 1.035 54.063 53.050 -0.036 0.000 0.750 107 N CB -0.054 38.411 38.487 -0.035 0.000 1.119 107 N HN 0.477 nan 8.380 nan 0.000 0.561 108 R N 0.507 120.988 120.500 -0.031 0.000 2.643 108 R HA 0.481 4.957 4.340 0.228 0.000 0.272 108 R C -2.292 174.007 176.300 -0.001 0.000 0.995 108 R CA -1.415 54.670 56.100 -0.026 0.000 1.032 108 R CB 0.939 31.213 30.300 -0.042 0.000 1.126 108 R HN 0.073 nan 8.270 nan 0.000 0.505 109 P HA 0.263 nan 4.420 nan 0.000 0.277 109 P C -1.444 175.921 177.300 0.108 0.000 1.240 109 P CA -0.242 62.896 63.100 0.063 0.000 0.798 109 P CB 1.501 33.234 31.700 0.056 0.000 0.979 110 A N 1.912 124.856 122.820 0.206 0.000 2.594 110 A HA 0.495 4.952 4.320 0.228 0.000 0.296 110 A C -1.836 176.054 177.584 0.509 0.000 1.056 110 A CA -0.532 51.678 52.037 0.288 0.000 0.693 110 A CB 0.687 19.810 19.000 0.205 0.000 1.278 110 A HN 0.311 nan 8.150 nan 0.000 0.408 111 Y N 1.249 121.702 120.300 0.256 0.000 2.383 111 Y HA 0.573 5.256 4.550 0.222 0.000 0.344 111 Y C 0.232 176.291 175.900 0.266 0.000 0.986 111 Y CA -1.007 57.286 58.100 0.323 0.000 1.175 111 Y CB 0.969 39.609 38.460 0.300 0.000 1.152 111 Y HN 0.447 nan 8.280 nan 0.000 0.511 112 I N 5.665 126.458 120.570 0.372 0.000 2.382 112 I HA 0.284 4.591 4.170 0.228 0.000 0.286 112 I C -0.806 175.457 176.117 0.243 0.000 1.002 112 I CA -0.764 60.687 61.300 0.251 0.000 1.135 112 I CB 1.348 39.450 38.000 0.170 0.000 1.288 112 I HN 0.275 nan 8.210 nan 0.000 0.448 113 I N 7.360 128.023 120.570 0.155 0.000 2.297 113 I HA 0.217 4.524 4.170 0.228 0.000 0.291 113 I C 0.160 176.309 176.117 0.053 0.000 1.033 113 I CA -0.652 60.714 61.300 0.110 0.000 1.253 113 I CB 1.184 39.177 38.000 -0.012 0.000 1.396 113 I HN 0.162 nan 8.210 nan 0.000 0.476 114 V N 7.076 127.062 119.914 0.121 0.000 2.348 114 V HA 0.233 4.490 4.120 0.228 0.000 0.270 114 V C 0.301 176.398 176.094 0.006 0.000 1.037 114 V CA -0.547 61.799 62.300 0.076 0.000 0.872 114 V CB 0.063 31.975 31.823 0.148 0.000 1.002 114 V HN 0.758 nan 8.190 nan 0.000 0.464 115 E N 3.085 123.278 120.200 -0.011 0.000 2.302 115 E HA -0.153 4.334 4.350 0.228 0.000 0.186 115 E C -2.373 174.211 176.600 -0.026 0.000 1.444 115 E CA -0.009 56.369 56.400 -0.036 0.000 0.671 115 E CB -1.114 28.522 29.700 -0.108 0.000 1.122 115 E HN 0.546 nan 8.360 nan 0.000 0.366 116 P HA -0.082 nan 4.420 nan 0.000 0.260 116 P C 0.385 177.725 177.300 0.067 0.000 1.172 116 P CA 0.680 63.821 63.100 0.067 0.000 0.760 116 P CB 0.436 32.222 31.700 0.143 0.000 0.773 117 D N 0.103 120.541 120.400 0.064 0.000 2.978 117 D HA -0.198 4.579 4.640 0.228 0.000 0.205 117 D C 0.962 177.228 176.300 -0.057 0.000 1.093 117 D CA 0.583 54.614 54.000 0.052 0.000 1.006 117 D CB -1.098 39.793 40.800 0.151 0.000 1.116 117 D HN 0.286 nan 8.370 nan 0.000 0.419 118 L N 0.905 122.067 121.223 -0.102 0.000 1.994 118 L HA -0.034 4.443 4.340 0.228 0.000 0.208 118 L C 2.401 179.114 176.870 -0.260 0.000 1.071 118 L CA 1.722 56.462 54.840 -0.168 0.000 0.745 118 L CB -0.444 41.502 42.059 -0.188 0.000 0.892 118 L HN 0.206 nan 8.230 nan 0.000 0.431 119 I N -1.108 119.281 120.570 -0.301 0.000 2.286 119 I HA -0.257 4.050 4.170 0.228 0.000 0.248 119 I C 2.195 177.944 176.117 -0.613 0.000 1.115 119 I CA 1.274 62.296 61.300 -0.462 0.000 1.392 119 I CB -0.363 37.433 38.000 -0.340 0.000 1.065 119 I HN 0.204 nan 8.210 nan 0.000 0.418 120 S N 0.448 115.865 115.700 -0.471 0.000 2.481 120 S HA 0.050 4.656 4.470 0.228 0.000 0.231 120 S C 1.719 176.124 174.600 -0.325 0.000 0.996 120 S CA 0.877 58.696 58.200 -0.636 0.000 0.942 120 S CB -0.008 62.586 63.200 -1.010 0.000 0.768 120 S HN 0.365 nan 8.310 nan 0.000 0.520 121 L N 1.010 122.118 121.223 -0.193 0.000 2.664 121 L HA 0.288 4.765 4.340 0.228 0.000 0.233 121 L C 2.020 178.815 176.870 -0.126 0.000 1.113 121 L CA 0.034 54.858 54.840 -0.026 0.000 0.896 121 L CB -0.217 41.854 42.059 0.020 0.000 1.163 121 L HN 0.385 nan 8.230 nan 0.000 0.497 122 M N -2.281 117.145 119.600 -0.291 0.000 2.557 122 M HA -0.017 4.599 4.480 0.228 0.000 0.259 122 M C 1.657 177.814 176.300 -0.240 0.000 1.086 122 M CA 1.257 56.383 55.300 -0.291 0.000 1.096 122 M CB -0.350 31.999 32.600 -0.418 0.000 1.424 122 M HN -0.034 nan 8.290 nan 0.000 0.488 123 S N 1.009 116.581 115.700 -0.214 0.000 2.442 123 S HA -0.072 4.534 4.470 0.228 0.000 0.236 123 S C 1.869 176.468 174.600 -0.002 0.000 1.007 123 S CA 1.468 59.628 58.200 -0.065 0.000 0.965 123 S CB -0.328 62.922 63.200 0.083 0.000 0.773 123 S HN 0.656 nan 8.310 nan 0.000 0.504 124 S N 0.523 116.220 115.700 -0.004 0.000 2.447 124 S HA 0.001 4.608 4.470 0.228 0.000 0.233 124 S C 0.983 175.579 174.600 -0.007 0.000 1.006 124 S CA 0.270 58.476 58.200 0.010 0.000 0.957 124 S CB -0.355 62.853 63.200 0.014 0.000 0.773 124 S HN 0.541 nan 8.310 nan 0.000 0.507 125 c N 2.374 120.953 118.600 -0.035 0.000 2.422 125 c HA 0.430 5.137 4.570 0.228 0.000 0.364 125 c C 0.994 175.075 174.090 -0.016 0.000 1.251 125 c CA -1.144 55.166 56.329 -0.032 0.000 2.441 125 c CB -0.025 42.448 42.510 -0.060 0.000 2.393 125 c HN 0.432 nan 8.230 nan 0.000 0.606 126 M N 1.291 120.893 119.600 0.004 0.000 2.232 126 M HA 0.009 4.626 4.480 0.228 0.000 0.321 126 M C 1.331 177.642 176.300 0.019 0.000 1.101 126 M CA 0.265 55.578 55.300 0.023 0.000 1.181 126 M CB 0.057 32.684 32.600 0.046 0.000 1.432 126 M HN 0.865 nan 8.290 nan 0.000 0.457 127 Q N 1.122 120.941 119.800 0.032 0.000 2.152 127 Q HA -0.253 4.224 4.340 0.228 0.000 0.206 127 Q C 1.769 177.781 176.000 0.021 0.000 0.985 127 Q CA 2.352 58.169 55.803 0.024 0.000 0.863 127 Q CB -0.265 28.497 28.738 0.040 0.000 0.904 127 Q HN 0.731 nan 8.270 nan 0.000 0.422 128 H N -1.238 117.814 119.070 -0.029 0.000 2.326 128 H HA -0.050 4.643 4.556 0.228 0.000 0.301 128 H C 1.667 176.963 175.328 -0.055 0.000 1.081 128 H CA 1.932 57.958 56.048 -0.036 0.000 1.334 128 H CB -0.212 29.536 29.762 -0.024 0.000 1.385 128 H HN 0.152 nan 8.280 nan 0.000 0.504 129 V N 1.024 120.872 119.914 -0.110 0.000 2.407 129 V HA -0.267 3.989 4.120 0.228 0.000 0.248 129 V C 2.339 178.313 176.094 -0.200 0.000 1.055 129 V CA 2.121 64.335 62.300 -0.144 0.000 1.049 129 V CB -0.587 31.233 31.823 -0.005 0.000 0.662 129 V HN 0.543 nan 8.190 nan 0.000 0.455 130 Q N -0.680 119.014 119.800 -0.176 0.000 2.084 130 Q HA -0.229 4.247 4.340 0.228 0.000 0.202 130 Q C 2.446 178.300 176.000 -0.244 0.000 0.978 130 Q CA 1.401 57.071 55.803 -0.222 0.000 0.844 130 Q CB -0.221 28.403 28.738 -0.190 0.000 0.898 130 Q HN 0.610 nan 8.270 nan 0.000 0.426 131 Q N 0.668 120.334 119.800 -0.224 0.000 2.124 131 Q HA -0.163 4.314 4.340 0.228 0.000 0.202 131 Q C 1.757 177.578 176.000 -0.298 0.000 0.977 131 Q CA 1.218 56.894 55.803 -0.212 0.000 0.850 131 Q CB -0.049 28.592 28.738 -0.163 0.000 0.901 131 Q HN 0.522 nan 8.270 nan 0.000 0.429 132 E N -0.010 119.925 120.200 -0.443 0.000 2.107 132 E HA -0.094 4.393 4.350 0.228 0.000 0.191 132 E C 2.182 178.400 176.600 -0.636 0.000 0.982 132 E CA 0.741 56.777 56.400 -0.607 0.000 0.809 132 E CB 0.114 29.322 29.700 -0.820 0.000 0.756 132 E HN 0.073 nan 8.360 nan 0.000 0.459 133 V N 1.714 121.371 119.914 -0.428 0.000 2.287 133 V HA -0.272 3.985 4.120 0.228 0.000 0.248 133 V C 2.309 178.231 176.094 -0.287 0.000 1.053 133 V CA 1.556 63.680 62.300 -0.294 0.000 1.027 133 V CB -0.392 31.278 31.823 -0.255 0.000 0.646 133 V HN 0.270 nan 8.190 nan 0.000 0.447 134 L N -0.649 120.415 121.223 -0.264 0.000 2.093 134 L HA -0.169 4.307 4.340 0.228 0.000 0.208 134 L C 2.494 179.278 176.870 -0.143 0.000 1.085 134 L CA 1.534 56.258 54.840 -0.194 0.000 0.755 134 L CB -0.597 41.380 42.059 -0.136 0.000 0.904 134 L HN 0.362 nan 8.230 nan 0.000 0.435 135 E N -0.521 119.583 120.200 -0.160 0.000 2.106 135 E HA -0.162 4.325 4.350 0.228 0.000 0.192 135 E C 2.107 178.680 176.600 -0.046 0.000 0.984 135 E CA 1.565 57.909 56.400 -0.093 0.000 0.806 135 E CB 0.006 29.630 29.700 -0.128 0.000 0.750 135 E HN 0.368 nan 8.360 nan 0.000 0.458 136 T N 0.779 115.256 114.554 -0.129 0.000 2.777 136 T HA -0.110 4.377 4.350 0.228 0.000 0.266 136 T C 1.762 176.471 174.700 0.015 0.000 1.040 136 T CA 0.832 62.920 62.100 -0.020 0.000 1.141 136 T CB -0.007 68.811 68.868 -0.083 0.000 0.868 136 T HN 0.075 nan 8.240 nan 0.000 0.444 137 M N 1.302 120.802 119.600 -0.167 0.000 2.080 137 M HA -0.029 4.588 4.480 0.228 0.000 0.260 137 M C 2.835 179.037 176.300 -0.163 0.000 1.068 137 M CA 1.598 56.669 55.300 -0.382 0.000 1.109 137 M CB -1.532 30.649 32.600 -0.699 0.000 1.342 137 M HN 0.306 nan 8.290 nan 0.000 0.405 138 A N -0.881 121.953 122.820 0.023 0.000 1.908 138 A HA -0.238 4.218 4.320 0.228 0.000 0.218 138 A C 2.172 179.865 177.584 0.182 0.000 1.181 138 A CA 1.662 53.817 52.037 0.196 0.000 0.627 138 A CB -1.254 17.826 19.000 0.133 0.000 0.818 138 A HN 0.522 nan 8.150 nan 0.000 0.445 139 Y N 0.468 120.810 120.300 0.070 0.000 2.145 139 Y HA -0.106 4.581 4.550 0.228 0.000 0.286 139 Y C 2.700 178.661 175.900 0.102 0.000 1.145 139 Y CA 1.402 59.550 58.100 0.079 0.000 1.148 139 Y CB -0.455 38.052 38.460 0.078 0.000 0.981 139 Y HN 0.320 nan 8.280 nan 0.000 0.507 140 A N -0.023 122.976 122.820 0.298 0.000 1.877 140 A HA -0.111 4.345 4.320 0.228 0.000 0.216 140 A C 2.489 180.151 177.584 0.130 0.000 1.186 140 A CA 1.756 53.934 52.037 0.236 0.000 0.620 140 A CB -1.719 17.451 19.000 0.284 0.000 0.822 140 A HN 0.585 nan 8.150 nan 0.000 0.443 141 G N -0.244 108.695 108.800 0.231 0.000 2.459 141 G HA2 -0.263 3.834 3.960 0.228 0.000 0.217 141 G HA3 -0.263 3.834 3.960 0.228 0.000 0.217 141 G C 1.687 176.606 174.900 0.031 0.000 1.183 141 G CA 1.168 46.405 45.100 0.228 0.000 0.776 141 G HN 0.577 nan 8.290 nan 0.000 0.552 142 K N 0.588 120.971 120.400 -0.028 0.000 2.097 142 K HA 0.060 4.517 4.320 0.228 0.000 0.206 142 K C 2.958 179.454 176.600 -0.173 0.000 1.049 142 K CA 0.907 57.121 56.287 -0.121 0.000 0.933 142 K CB -0.217 32.182 32.500 -0.168 0.000 0.717 142 K HN 0.276 nan 8.250 nan 0.000 0.442 143 A N 1.519 124.195 122.820 -0.241 0.000 1.877 143 A HA -0.145 4.312 4.320 0.228 0.000 0.216 143 A C 2.143 179.676 177.584 -0.085 0.000 1.186 143 A CA 1.314 53.230 52.037 -0.202 0.000 0.620 143 A CB -0.636 18.262 19.000 -0.170 0.000 0.822 143 A HN 0.147 nan 8.150 nan 0.000 0.443 144 L N -0.861 120.334 121.223 -0.047 0.000 2.056 144 L HA -0.159 4.318 4.340 0.228 0.000 0.207 144 L C 2.613 179.467 176.870 -0.025 0.000 1.078 144 L CA 1.746 56.579 54.840 -0.012 0.000 0.749 144 L CB -0.402 41.661 42.059 0.006 0.000 0.901 144 L HN 0.384 nan 8.230 nan 0.000 0.433 145 K N 0.233 120.604 120.400 -0.047 0.000 2.103 145 K HA -0.209 4.248 4.320 0.228 0.000 0.207 145 K C 2.096 178.661 176.600 -0.058 0.000 1.048 145 K CA 1.425 57.676 56.287 -0.060 0.000 0.930 145 K CB -0.081 32.374 32.500 -0.075 0.000 0.716 145 K HN 0.314 nan 8.250 nan 0.000 0.444 146 A N 0.328 123.109 122.820 -0.065 0.000 1.969 146 A HA -0.031 4.425 4.320 0.228 0.000 0.218 146 A C 2.241 179.795 177.584 -0.049 0.000 1.169 146 A CA 1.636 53.636 52.037 -0.060 0.000 0.635 146 A CB -0.739 18.219 19.000 -0.071 0.000 0.810 146 A HN 0.502 nan 8.150 nan 0.000 0.445 147 G N -1.396 107.377 108.800 -0.044 0.000 2.422 147 G HA2 0.173 4.270 3.960 0.228 0.000 0.218 147 G HA3 0.173 4.270 3.960 0.228 0.000 0.218 147 G C 0.608 175.486 174.900 -0.037 0.000 1.140 147 G CA 1.251 46.328 45.100 -0.039 0.000 0.775 147 G HN 0.779 nan 8.290 nan 0.000 0.545 148 S N -1.129 114.552 115.700 -0.032 0.000 2.652 148 S HA 0.362 4.969 4.470 0.228 0.000 0.273 148 S C 1.085 175.663 174.600 -0.037 0.000 1.172 148 S CA 0.358 58.539 58.200 -0.031 0.000 1.009 148 S CB 1.138 64.327 63.200 -0.018 0.000 1.094 148 S HN 0.421 nan 8.310 nan 0.000 0.471 149 S N 3.970 119.645 115.700 -0.042 0.000 2.440 149 S HA -0.131 4.476 4.470 0.228 0.000 0.238 149 S C 1.245 175.811 174.600 -0.055 0.000 1.010 149 S CA 0.891 59.061 58.200 -0.051 0.000 0.972 149 S CB -0.370 62.802 63.200 -0.047 0.000 0.774 149 S HN 0.812 nan 8.310 nan 0.000 0.501 150 Q N 0.742 120.519 119.800 -0.038 0.000 2.424 150 Q HA 0.384 4.861 4.340 0.228 0.000 0.204 150 Q C 0.782 176.775 176.000 -0.012 0.000 0.933 150 Q CA 0.316 56.102 55.803 -0.028 0.000 0.929 150 Q CB 0.030 28.761 28.738 -0.011 0.000 1.037 150 Q HN 0.729 nan 8.270 nan 0.000 0.511 151 A N 1.723 124.535 122.820 -0.013 0.000 2.462 151 A HA 0.186 4.642 4.320 0.228 0.000 0.243 151 A C -0.128 177.413 177.584 -0.071 0.000 1.076 151 A CA 0.012 52.057 52.037 0.013 0.000 0.773 151 A CB 0.305 19.319 19.000 0.024 0.000 1.010 151 A HN 0.154 nan 8.150 nan 0.000 0.493 152 R N 2.050 122.510 120.500 -0.067 0.000 2.246 152 R HA 0.423 4.900 4.340 0.228 0.000 0.332 152 R C -1.359 174.743 176.300 -0.330 0.000 0.974 152 R CA -0.225 55.685 56.100 -0.317 0.000 0.837 152 R CB 1.062 31.081 30.300 -0.467 0.000 1.145 152 R HN 0.669 nan 8.270 nan 0.000 0.467 153 I N 3.852 124.177 120.570 -0.409 0.000 2.321 153 I HA 0.247 4.553 4.170 0.228 0.000 0.291 153 I C -0.772 175.078 176.117 -0.444 0.000 0.998 153 I CA -0.554 60.599 61.300 -0.246 0.000 1.227 153 I CB 0.803 38.722 38.000 -0.134 0.000 1.368 153 I HN 0.394 nan 8.210 nan 0.000 0.466 154 Y N 6.066 126.379 120.300 0.023 0.000 2.326 154 Y HA 0.439 5.129 4.550 0.232 0.000 0.331 154 Y C -0.334 175.687 175.900 0.201 0.000 0.962 154 Y CA -0.860 57.258 58.100 0.030 0.000 1.167 154 Y CB 0.882 39.352 38.460 0.017 0.000 1.148 154 Y HN 0.285 nan 8.280 nan 0.000 0.463 155 F N 2.090 122.096 119.950 0.092 0.000 2.504 155 F HA 0.043 4.706 4.527 0.227 0.000 0.369 155 F C 0.782 176.626 175.800 0.074 0.000 1.082 155 F CA -1.209 56.825 58.000 0.056 0.000 1.216 155 F CB 0.237 39.251 39.000 0.022 0.000 1.108 155 F HN 0.533 nan 8.300 nan 0.000 0.554 156 D N 2.338 122.860 120.400 0.203 0.000 2.458 156 D HA 0.354 5.131 4.640 0.228 0.000 0.243 156 D C 0.084 176.458 176.300 0.123 0.000 1.146 156 D CA 0.294 54.379 54.000 0.141 0.000 0.877 156 D CB 0.756 41.605 40.800 0.081 0.000 1.176 156 D HN 0.599 nan 8.370 nan 0.000 0.461 157 A N 3.465 126.381 122.820 0.161 0.000 2.616 157 A HA 0.628 5.085 4.320 0.228 0.000 0.294 157 A C 1.036 178.760 177.584 0.234 0.000 1.091 157 A CA 0.313 52.451 52.037 0.168 0.000 0.971 157 A CB -0.338 18.762 19.000 0.167 0.000 1.222 157 A HN 0.962 nan 8.150 nan 0.000 0.521 158 G N 0.582 109.478 108.800 0.160 0.000 2.547 158 G HA2 -0.019 4.078 3.960 0.228 0.000 0.271 158 G HA3 -0.019 4.078 3.960 0.228 0.000 0.271 158 G C -0.088 175.012 174.900 0.335 0.000 1.209 158 G CA 0.942 46.127 45.100 0.141 0.000 0.959 158 G HN 2.314 nan 8.290 nan 0.000 0.563 159 H N -1.884 117.296 119.070 0.184 0.000 2.902 159 H HA 0.747 5.438 4.556 0.225 0.000 0.297 159 H C 0.245 175.182 175.328 -0.651 0.000 1.406 159 H CA 0.230 56.221 56.048 -0.095 0.000 1.134 159 H CB 0.405 30.231 29.762 0.106 0.000 1.833 159 H HN 1.422 nan 8.280 nan 0.000 0.527 160 S N -0.119 115.401 115.700 -0.300 0.000 2.589 160 S HA 0.399 5.006 4.470 0.228 0.000 0.265 160 S C 1.012 175.645 174.600 0.055 0.000 1.342 160 S CA -0.158 57.882 58.200 -0.266 0.000 1.005 160 S CB 0.304 63.519 63.200 0.026 0.000 0.909 160 S HN 2.033 nan 8.310 nan 0.000 0.555 161 A N -0.255 122.587 122.820 0.036 0.000 2.822 161 A HA -0.123 4.334 4.320 0.228 0.000 0.287 161 A C 0.150 177.793 177.584 0.098 0.000 1.479 161 A CA 1.354 53.441 52.037 0.082 0.000 0.779 161 A CB -2.353 16.704 19.000 0.096 0.000 1.022 161 A HN 1.220 nan 8.150 nan 0.000 0.532 162 W N -0.244 120.930 121.300 -0.209 0.000 4.479 162 W HA 0.373 5.166 4.660 0.221 0.000 0.605 162 W C 0.320 176.660 176.519 -0.298 0.000 3.466 162 W CA 0.457 57.597 57.345 -0.340 0.000 1.135 162 W CB -0.372 28.747 29.460 -0.569 0.000 2.121 162 W HN 0.402 nan 8.180 nan 0.000 0.351 163 H N 1.537 120.626 119.070 0.031 0.000 2.547 163 H HA 0.301 4.993 4.556 0.226 0.000 0.362 163 H C 0.490 175.859 175.328 0.068 0.000 1.181 163 H CA 0.591 56.636 56.048 -0.004 0.000 1.376 163 H CB 0.889 30.597 29.762 -0.091 0.000 1.488 163 H HN 0.033 nan 8.280 nan 0.000 0.583 164 S N 1.890 117.677 115.700 0.144 0.000 2.572 164 S HA 0.036 4.643 4.470 0.228 0.000 0.279 164 S C -1.779 172.889 174.600 0.114 0.000 1.341 164 S CA -1.109 57.157 58.200 0.111 0.000 1.043 164 S CB 1.284 64.501 63.200 0.028 0.000 0.887 164 S HN 0.349 nan 8.310 nan 0.000 0.516 165 P HA -0.074 nan 4.420 nan 0.000 0.216 165 P C 1.588 178.849 177.300 -0.066 0.000 1.150 165 P CA 1.872 64.984 63.100 0.021 0.000 0.837 165 P CB -0.205 31.492 31.700 -0.005 0.000 0.786 166 A N -0.403 122.374 122.820 -0.070 0.000 1.902 166 A HA -0.264 4.192 4.320 0.228 0.000 0.217 166 A C 2.426 179.885 177.584 -0.208 0.000 1.181 166 A CA 1.983 53.952 52.037 -0.114 0.000 0.623 166 A CB -1.421 17.524 19.000 -0.091 0.000 0.818 166 A HN 0.132 nan 8.150 nan 0.000 0.443 167 Q N -1.058 118.574 119.800 -0.280 0.000 2.079 167 Q HA -0.150 4.327 4.340 0.228 0.000 0.200 167 Q C 1.945 177.504 176.000 -0.735 0.000 0.974 167 Q CA 2.198 57.644 55.803 -0.595 0.000 0.840 167 Q CB -0.412 27.923 28.738 -0.671 0.000 0.898 167 Q HN 0.533 nan 8.270 nan 0.000 0.430 168 M N -0.272 119.111 119.600 -0.362 0.000 2.175 168 M HA 0.054 4.671 4.480 0.228 0.000 0.264 168 M C 1.822 178.089 176.300 -0.054 0.000 1.063 168 M CA 1.866 57.104 55.300 -0.103 0.000 1.119 168 M CB -0.734 31.900 32.600 0.056 0.000 1.377 168 M HN 0.237 nan 8.290 nan 0.000 0.415 169 A N -1.310 121.445 122.820 -0.107 0.000 1.902 169 A HA -0.152 4.305 4.320 0.228 0.000 0.217 169 A C 2.342 179.891 177.584 -0.059 0.000 1.181 169 A CA 2.132 54.127 52.037 -0.070 0.000 0.623 169 A CB -1.359 17.590 19.000 -0.085 0.000 0.818 169 A HN 0.591 nan 8.150 nan 0.000 0.443 170 S N -1.537 114.079 115.700 -0.140 0.000 2.368 170 S HA -0.175 4.432 4.470 0.228 0.000 0.225 170 S C 1.816 176.415 174.600 -0.002 0.000 1.030 170 S CA 1.483 59.609 58.200 -0.124 0.000 0.999 170 S CB -0.459 62.595 63.200 -0.244 0.000 0.844 170 S HN 0.689 nan 8.310 nan 0.000 0.459 171 W N 1.475 122.736 121.300 -0.065 0.000 2.358 171 W HA 0.084 4.879 4.660 0.225 0.000 0.303 171 W C 2.143 178.638 176.519 -0.040 0.000 1.208 171 W CA 0.263 57.561 57.345 -0.077 0.000 1.274 171 W CB -1.281 28.101 29.460 -0.130 0.000 1.138 171 W HN 0.360 nan 8.180 nan 0.000 0.515 172 L N -0.007 121.345 121.223 0.215 0.000 2.093 172 L HA -0.216 4.261 4.340 0.228 0.000 0.208 172 L C 2.675 179.631 176.870 0.143 0.000 1.085 172 L CA 1.085 56.038 54.840 0.188 0.000 0.755 172 L CB -0.882 41.270 42.059 0.154 0.000 0.904 172 L HN -0.036 nan 8.230 nan 0.000 0.435 173 Q N -0.079 119.772 119.800 0.085 0.000 2.084 173 Q HA -0.236 4.240 4.340 0.228 0.000 0.202 173 Q C 2.171 178.210 176.000 0.065 0.000 0.978 173 Q CA 1.447 57.282 55.803 0.052 0.000 0.844 173 Q CB -0.183 28.566 28.738 0.019 0.000 0.898 173 Q HN 0.634 nan 8.270 nan 0.000 0.426 174 Q N -0.011 119.839 119.800 0.082 0.000 2.224 174 Q HA -0.036 4.441 4.340 0.228 0.000 0.203 174 Q C 1.469 177.509 176.000 0.066 0.000 0.970 174 Q CA 1.100 56.945 55.803 0.071 0.000 0.865 174 Q CB -0.017 28.777 28.738 0.093 0.000 0.922 174 Q HN 0.269 nan 8.270 nan 0.000 0.445 175 A N 0.980 123.858 122.820 0.097 0.000 2.291 175 A HA -0.004 4.453 4.320 0.228 0.000 0.220 175 A C 0.049 177.758 177.584 0.208 0.000 1.262 175 A CA 0.358 52.464 52.037 0.115 0.000 0.867 175 A CB -0.066 18.989 19.000 0.092 0.000 0.888 175 A HN 0.362 nan 8.150 nan 0.000 0.487 176 D N -1.426 119.052 120.400 0.130 0.000 2.772 176 D HA -0.216 4.561 4.640 0.228 0.000 0.233 176 D C 0.502 176.846 176.300 0.074 0.000 1.143 176 D CA 0.891 54.945 54.000 0.090 0.000 0.700 176 D CB -1.800 39.047 40.800 0.078 0.000 1.076 176 D HN 0.587 nan 8.370 nan 0.000 0.430 177 I N -0.556 120.056 120.570 0.069 0.000 2.264 177 I HA -0.303 4.004 4.170 0.228 0.000 0.248 177 I C 1.887 177.888 176.117 -0.195 0.000 1.111 177 I CA 1.668 62.889 61.300 -0.132 0.000 1.382 177 I CB -0.073 37.863 38.000 -0.106 0.000 1.060 177 I HN 0.139 nan 8.210 nan 0.000 0.418 178 S N 0.978 116.616 115.700 -0.103 0.000 2.423 178 S HA -0.071 4.536 4.470 0.228 0.000 0.231 178 S C 1.389 175.933 174.600 -0.094 0.000 1.014 178 S CA 1.047 59.187 58.200 -0.100 0.000 0.965 178 S CB -0.266 62.897 63.200 -0.063 0.000 0.785 178 S HN 0.564 nan 8.310 nan 0.000 0.495 179 N N 0.131 118.786 118.700 -0.075 0.000 2.236 179 N HA 0.219 5.095 4.740 0.228 0.000 0.196 179 N C 0.333 175.798 175.510 -0.075 0.000 1.114 179 N CA 0.207 53.219 53.050 -0.063 0.000 0.859 179 N CB 0.852 39.319 38.487 -0.033 0.000 0.982 179 N HN 0.187 nan 8.380 nan 0.000 0.493 180 S N -0.668 114.962 115.700 -0.117 0.000 2.687 180 S HA 0.476 5.083 4.470 0.228 0.000 0.247 180 S C 0.366 174.808 174.600 -0.264 0.000 1.050 180 S CA -0.387 57.751 58.200 -0.104 0.000 1.063 180 S CB 1.459 64.708 63.200 0.081 0.000 1.039 180 S HN 0.371 nan 8.310 nan 0.000 0.580 181 A N 0.235 122.817 122.820 -0.397 0.000 2.610 181 A HA 0.666 5.122 4.320 0.228 0.000 0.291 181 A C -0.289 177.085 177.584 -0.350 0.000 1.086 181 A CA -0.418 51.310 52.037 -0.515 0.000 0.677 181 A CB 0.396 18.741 19.000 -1.091 0.000 1.278 181 A HN 0.186 nan 8.150 nan 0.000 0.414 182 H N -0.424 118.342 119.070 -0.507 0.000 2.563 182 H HA 0.462 5.156 4.556 0.229 0.000 0.264 182 H C 0.863 175.949 175.328 -0.403 0.000 0.957 182 H CA 1.778 57.547 56.048 -0.465 0.000 1.173 182 H CB 0.410 29.808 29.762 -0.606 0.000 1.420 182 H HN 1.413 nan 8.280 nan 0.000 0.551 183 G N -0.264 108.250 108.800 -0.477 0.000 2.491 183 G HA2 0.140 4.236 3.960 0.228 0.000 0.183 183 G HA3 0.140 4.236 3.960 0.228 0.000 0.183 183 G C -1.223 173.646 174.900 -0.051 0.000 1.221 183 G CA -0.289 44.652 45.100 -0.265 0.000 0.996 183 G HN 0.408 nan 8.290 nan 0.000 0.474 184 I N -2.060 118.601 120.570 0.151 0.000 2.892 184 I HA 0.925 5.232 4.170 0.228 0.000 0.306 184 I C -0.145 176.110 176.117 0.230 0.000 1.078 184 I CA -1.347 60.070 61.300 0.195 0.000 1.032 184 I CB 2.263 40.325 38.000 0.103 0.000 1.229 184 I HN 1.191 nan 8.210 nan 0.000 0.435 185 A N 2.453 125.393 122.820 0.200 0.000 2.342 185 A HA 0.843 5.300 4.320 0.228 0.000 0.323 185 A C -0.217 177.472 177.584 0.176 0.000 1.125 185 A CA -0.297 51.818 52.037 0.131 0.000 0.785 185 A CB 1.306 20.372 19.000 0.110 0.000 1.221 185 A HN 0.939 nan 8.150 nan 0.000 0.463 186 T N -0.891 113.777 114.554 0.190 0.000 2.916 186 T HA 0.562 5.049 4.350 0.228 0.000 0.292 186 T C 0.212 175.048 174.700 0.226 0.000 1.064 186 T CA -0.237 62.029 62.100 0.275 0.000 1.011 186 T CB 1.375 70.482 68.868 0.399 0.000 1.152 186 T HN 1.159 nan 8.240 nan 0.000 0.510 187 N N -0.298 118.558 118.700 0.261 0.000 2.800 187 N HA -0.150 4.727 4.740 0.228 0.000 0.250 187 N C -0.235 175.322 175.510 0.078 0.000 1.078 187 N CA 1.302 54.438 53.050 0.143 0.000 0.804 187 N CB -1.816 36.712 38.487 0.068 0.000 1.135 187 N HN 0.910 nan 8.380 nan 0.000 0.565 188 T N 0.579 115.223 114.554 0.150 0.000 2.831 188 T HA 0.195 4.682 4.350 0.228 0.000 0.291 188 T C 0.968 175.738 174.700 0.115 0.000 0.981 188 T CA 0.897 63.084 62.100 0.144 0.000 1.174 188 T CB 0.292 69.268 68.868 0.179 0.000 0.929 188 T HN 0.366 nan 8.240 nan 0.000 0.532 189 S N 1.456 117.186 115.700 0.050 0.000 3.270 189 S HA -0.183 4.424 4.470 0.228 0.000 0.293 189 S C 0.610 175.014 174.600 -0.326 0.000 1.278 189 S CA 1.059 59.210 58.200 -0.082 0.000 1.038 189 S CB -1.328 61.897 63.200 0.043 0.000 1.218 189 S HN 0.860 nan 8.310 nan 0.000 0.659 190 N N -0.815 117.664 118.700 -0.369 0.000 2.776 190 N HA 0.584 5.461 4.740 0.228 0.000 0.319 190 N C -0.128 174.922 175.510 -0.768 0.000 1.316 190 N CA -0.365 52.364 53.050 -0.534 0.000 0.890 190 N CB 0.685 38.946 38.487 -0.378 0.000 1.165 190 N HN 0.191 nan 8.380 nan 0.000 0.596 191 Y N -0.741 119.410 120.300 -0.249 0.000 2.728 191 Y HA 0.332 5.018 4.550 0.226 0.000 0.256 191 Y C 0.050 175.751 175.900 -0.333 0.000 1.112 191 Y CA -0.543 57.390 58.100 -0.278 0.000 1.240 191 Y CB 0.531 38.825 38.460 -0.275 0.000 1.337 191 Y HN 0.043 nan 8.280 nan 0.000 0.559 192 R N 0.374 120.775 120.500 -0.164 0.000 2.643 192 R HA -0.026 4.450 4.340 0.228 0.000 0.270 192 R C -0.553 175.704 176.300 -0.072 0.000 1.061 192 R CA -0.427 55.601 56.100 -0.120 0.000 1.107 192 R CB 0.142 30.418 30.300 -0.041 0.000 0.999 192 R HN 0.287 nan 8.270 nan 0.000 0.460 193 W N 1.138 122.435 121.300 -0.004 0.000 2.231 193 W HA -0.070 4.717 4.660 0.211 0.000 0.341 193 W C 1.742 178.251 176.519 -0.017 0.000 1.298 193 W CA 0.236 57.573 57.345 -0.012 0.000 1.266 193 W CB 0.113 29.573 29.460 -0.000 0.000 1.172 193 W HN 0.574 nan 8.180 nan 0.000 0.568 194 T N 2.340 117.028 114.554 0.225 0.000 2.665 194 T HA -0.319 4.168 4.350 0.228 0.000 0.268 194 T C 1.960 176.738 174.700 0.130 0.000 1.035 194 T CA 2.063 64.197 62.100 0.058 0.000 1.151 194 T CB -0.391 68.386 68.868 -0.151 0.000 0.862 194 T HN 0.623 nan 8.240 nan 0.000 0.438 195 A N 1.731 124.642 122.820 0.151 0.000 1.933 195 A HA -0.157 4.300 4.320 0.228 0.000 0.218 195 A C 2.119 179.793 177.584 0.150 0.000 1.175 195 A CA 1.777 53.889 52.037 0.124 0.000 0.628 195 A CB -0.601 18.430 19.000 0.052 0.000 0.814 195 A HN 0.363 nan 8.150 nan 0.000 0.444 196 D N -0.257 120.256 120.400 0.188 0.000 2.144 196 D HA -0.107 4.669 4.640 0.228 0.000 0.199 196 D C 1.883 178.319 176.300 0.227 0.000 0.984 196 D CA 1.132 55.251 54.000 0.197 0.000 0.834 196 D CB -0.194 40.740 40.800 0.223 0.000 0.955 196 D HN 0.422 nan 8.370 nan 0.000 0.465 197 E N 0.312 120.648 120.200 0.226 0.000 2.152 197 E HA -0.050 4.436 4.350 0.228 0.000 0.192 197 E C 2.422 179.186 176.600 0.273 0.000 0.983 197 E CA 0.156 56.718 56.400 0.271 0.000 0.818 197 E CB -0.125 29.705 29.700 0.217 0.000 0.758 197 E HN 0.151 nan 8.360 nan 0.000 0.467 198 V N 1.652 121.703 119.914 0.228 0.000 2.343 198 V HA -0.232 4.024 4.120 0.228 0.000 0.247 198 V C 2.432 178.626 176.094 0.167 0.000 1.051 198 V CA 1.789 64.214 62.300 0.208 0.000 1.036 198 V CB -0.796 31.155 31.823 0.214 0.000 0.654 198 V HN 0.229 nan 8.190 nan 0.000 0.451 199 A N -0.803 122.119 122.820 0.171 0.000 1.898 199 A HA -0.258 4.199 4.320 0.228 0.000 0.216 199 A C 2.176 179.860 177.584 0.168 0.000 1.181 199 A CA 2.052 54.176 52.037 0.146 0.000 0.620 199 A CB -0.769 18.314 19.000 0.139 0.000 0.819 199 A HN 0.636 nan 8.150 nan 0.000 0.442 200 Y N 0.755 121.118 120.300 0.105 0.000 2.145 200 Y HA -0.090 4.590 4.550 0.216 0.000 0.286 200 Y C 2.636 178.592 175.900 0.094 0.000 1.145 200 Y CA 1.302 59.465 58.100 0.105 0.000 1.148 200 Y CB -0.722 37.822 38.460 0.139 0.000 0.981 200 Y HN 0.296 nan 8.280 nan 0.000 0.507 201 A N 0.655 123.477 122.820 0.003 0.000 1.883 201 A HA -0.211 4.245 4.320 0.228 0.000 0.217 201 A C 2.259 179.783 177.584 -0.100 0.000 1.186 201 A CA 2.106 54.086 52.037 -0.094 0.000 0.624 201 A CB -0.623 18.419 19.000 0.069 0.000 0.822 201 A HN 0.533 nan 8.150 nan 0.000 0.444 202 K N -0.480 119.907 120.400 -0.022 0.000 2.148 202 K HA -0.019 4.437 4.320 0.228 0.000 0.204 202 K C 2.304 178.875 176.600 -0.049 0.000 1.050 202 K CA 0.936 57.211 56.287 -0.019 0.000 0.942 202 K CB -0.294 32.217 32.500 0.019 0.000 0.724 202 K HN 0.456 nan 8.250 nan 0.000 0.446 203 A N 1.141 123.924 122.820 -0.061 0.000 1.877 203 A HA -0.127 4.330 4.320 0.228 0.000 0.216 203 A C 2.378 179.891 177.584 -0.119 0.000 1.186 203 A CA 1.415 53.412 52.037 -0.065 0.000 0.620 203 A CB -0.643 18.342 19.000 -0.025 0.000 0.822 203 A HN 0.056 nan 8.150 nan 0.000 0.443 204 V N 0.130 119.908 119.914 -0.228 0.000 2.295 204 V HA -0.253 4.004 4.120 0.228 0.000 0.246 204 V C 2.577 178.593 176.094 -0.131 0.000 1.049 204 V CA 1.964 64.130 62.300 -0.223 0.000 1.024 204 V CB -0.804 30.806 31.823 -0.356 0.000 0.648 204 V HN 0.567 nan 8.190 nan 0.000 0.447 205 L N -0.219 120.935 121.223 -0.115 0.000 2.083 205 L HA -0.167 4.310 4.340 0.228 0.000 0.209 205 L C 2.610 179.441 176.870 -0.065 0.000 1.083 205 L CA 1.663 56.455 54.840 -0.081 0.000 0.752 205 L CB -0.617 41.401 42.059 -0.068 0.000 0.899 205 L HN 0.301 nan 8.230 nan 0.000 0.433 206 S N -0.197 115.468 115.700 -0.058 0.000 2.383 206 S HA -0.110 4.497 4.470 0.228 0.000 0.227 206 S C 2.131 176.704 174.600 -0.045 0.000 1.026 206 S CA 1.129 59.303 58.200 -0.043 0.000 0.981 206 S CB -0.201 62.980 63.200 -0.032 0.000 0.818 206 S HN 0.496 nan 8.310 nan 0.000 0.472 207 A N 0.920 123.706 122.820 -0.055 0.000 2.066 207 A HA 0.099 4.555 4.320 0.228 0.000 0.218 207 A C 1.957 179.509 177.584 -0.054 0.000 1.157 207 A CA 0.735 52.739 52.037 -0.055 0.000 0.670 207 A CB -0.522 18.438 19.000 -0.066 0.000 0.804 207 A HN 0.488 nan 8.150 nan 0.000 0.453 208 I N -1.355 119.181 120.570 -0.056 0.000 2.286 208 I HA 0.008 4.315 4.170 0.228 0.000 0.245 208 I C 1.957 178.048 176.117 -0.043 0.000 1.104 208 I CA 1.219 62.490 61.300 -0.048 0.000 1.397 208 I CB -0.197 37.772 38.000 -0.052 0.000 1.072 208 I HN 0.475 nan 8.210 nan 0.000 0.417 209 G N 1.112 109.885 108.800 -0.044 0.000 2.157 209 G HA2 -0.257 3.840 3.960 0.228 0.000 0.239 209 G HA3 -0.257 3.840 3.960 0.228 0.000 0.239 209 G C 0.141 175.019 174.900 -0.038 0.000 0.982 209 G CA 0.010 45.088 45.100 -0.037 0.000 0.650 209 G HN 0.342 nan 8.290 nan 0.000 0.527 210 N N 1.140 119.812 118.700 -0.047 0.000 2.462 210 N HA 0.425 5.302 4.740 0.228 0.000 0.242 210 N C -0.644 174.835 175.510 -0.052 0.000 1.010 210 N CA -1.886 51.134 53.050 -0.050 0.000 0.939 210 N CB 1.645 40.094 38.487 -0.062 0.000 1.127 210 N HN 0.119 nan 8.380 nan 0.000 0.509 211 P HA -0.037 nan 4.420 nan 0.000 0.237 211 P C 0.809 178.086 177.300 -0.038 0.000 1.178 211 P CA 0.565 63.644 63.100 -0.035 0.000 0.766 211 P CB 0.256 31.942 31.700 -0.023 0.000 0.876 212 S N -1.118 114.555 115.700 -0.044 0.000 2.501 212 S HA 0.059 4.665 4.470 0.228 0.000 0.220 212 S C 0.944 175.486 174.600 -0.096 0.000 0.997 212 S CA -0.243 57.935 58.200 -0.037 0.000 0.919 212 S CB -0.920 62.269 63.200 -0.017 0.000 0.778 212 S HN 0.027 nan 8.310 nan 0.000 0.523 213 L N 1.996 123.135 121.223 -0.140 0.000 2.436 213 L HA 0.502 4.979 4.340 0.228 0.000 0.265 213 L C 0.745 177.471 176.870 -0.239 0.000 1.168 213 L CA -0.556 54.136 54.840 -0.247 0.000 0.815 213 L CB 0.420 42.365 42.059 -0.190 0.000 1.109 213 L HN 0.182 nan 8.230 nan 0.000 0.462 214 R N 0.987 121.287 120.500 -0.333 0.000 2.855 214 R HA 0.826 5.302 4.340 0.228 0.000 0.266 214 R C -1.219 175.073 176.300 -0.012 0.000 1.034 214 R CA -0.961 55.040 56.100 -0.166 0.000 0.944 214 R CB 1.986 32.174 30.300 -0.186 0.000 1.219 214 R HN 0.682 nan 8.270 nan 0.000 0.474 215 A N 0.605 123.452 122.820 0.045 0.000 2.380 215 A HA 0.723 5.180 4.320 0.228 0.000 0.315 215 A C -0.519 177.062 177.584 -0.005 0.000 1.101 215 A CA -0.683 51.393 52.037 0.066 0.000 0.771 215 A CB 1.511 20.545 19.000 0.057 0.000 1.287 215 A HN 0.451 nan 8.150 nan 0.000 0.436 216 V N -0.625 119.219 119.914 -0.117 0.000 2.715 216 V HA 0.848 5.104 4.120 0.228 0.000 0.310 216 V C -0.598 175.521 176.094 0.042 0.000 1.054 216 V CA -0.737 61.489 62.300 -0.123 0.000 0.928 216 V CB 1.372 32.955 31.823 -0.400 0.000 1.007 216 V HN 0.697 nan 8.190 nan 0.000 0.437 217 I N 2.218 122.886 120.570 0.163 0.000 2.498 217 I HA 0.402 4.708 4.170 0.228 0.000 0.290 217 I C -0.913 175.310 176.117 0.177 0.000 1.032 217 I CA -0.395 61.029 61.300 0.208 0.000 1.073 217 I CB 1.987 40.167 38.000 0.300 0.000 1.251 217 I HN 0.688 nan 8.210 nan 0.000 0.426 218 D N 4.511 124.980 120.400 0.115 0.000 2.338 218 D HA 0.086 4.863 4.640 0.228 0.000 0.255 218 D C 0.803 177.115 176.300 0.021 0.000 1.237 218 D CA 0.056 54.105 54.000 0.082 0.000 0.883 218 D CB 0.982 41.812 40.800 0.051 0.000 1.087 218 D HN 0.637 nan 8.370 nan 0.000 0.485 219 T N -0.415 114.182 114.554 0.072 0.000 3.214 219 T HA 0.043 4.530 4.350 0.228 0.000 0.264 219 T C 1.627 176.238 174.700 -0.148 0.000 1.012 219 T CA 0.092 62.191 62.100 -0.000 0.000 0.901 219 T CB -0.156 68.744 68.868 0.052 0.000 1.070 219 T HN 0.214 nan 8.240 nan 0.000 0.561 220 S N 2.676 118.132 115.700 -0.406 0.000 2.370 220 S HA -0.097 4.510 4.470 0.228 0.000 0.226 220 S C 1.591 175.701 174.600 -0.816 0.000 1.033 220 S CA 0.404 57.951 58.200 -1.089 0.000 1.011 220 S CB -0.343 62.450 63.200 -0.678 0.000 0.852 220 S HN 0.621 nan 8.310 nan 0.000 0.457 221 R N 1.204 121.423 120.500 -0.468 0.000 2.615 221 R HA 0.246 4.722 4.340 0.228 0.000 0.448 221 R C -0.170 176.037 176.300 -0.155 0.000 1.009 221 R CA 0.183 56.102 56.100 -0.300 0.000 1.111 221 R CB 0.178 30.330 30.300 -0.246 0.000 1.461 221 R HN 0.559 nan 8.270 nan 0.000 0.587 222 N N -0.539 118.042 118.700 -0.197 0.000 2.234 222 N HA 0.009 4.885 4.740 0.228 0.000 0.227 222 N C 1.088 176.452 175.510 -0.244 0.000 1.151 222 N CA 0.053 52.973 53.050 -0.217 0.000 0.865 222 N CB 0.549 38.914 38.487 -0.203 0.000 1.066 222 N HN 0.167 nan 8.380 nan 0.000 0.515 223 G N 0.740 109.451 108.800 -0.148 0.000 2.470 223 G HA2 -0.216 3.881 3.960 0.228 0.000 0.220 223 G HA3 -0.216 3.881 3.960 0.228 0.000 0.220 223 G C 1.002 175.846 174.900 -0.092 0.000 1.121 223 G CA 0.346 45.415 45.100 -0.052 0.000 0.766 223 G HN 0.330 nan 8.290 nan 0.000 0.553 224 N N 0.323 118.842 118.700 -0.300 0.000 2.234 224 N HA 0.284 5.161 4.740 0.228 0.000 0.227 224 N C 1.205 176.121 175.510 -0.989 0.000 1.151 224 N CA 0.596 53.424 53.050 -0.369 0.000 0.865 224 N CB 0.818 39.197 38.487 -0.180 0.000 1.066 224 N HN 0.419 nan 8.380 nan 0.000 0.515 225 G N 1.662 109.482 108.800 -1.634 0.000 2.697 225 G HA2 -0.245 3.852 3.960 0.228 0.000 0.240 225 G HA3 -0.245 3.852 3.960 0.228 0.000 0.240 225 G C -2.788 171.655 174.900 -0.762 0.000 1.346 225 G CA -0.691 43.301 45.100 -1.846 0.000 0.887 225 G HN 0.166 nan 8.290 nan 0.000 0.569 226 P HA 0.553 nan 4.420 nan 0.000 0.281 226 P C -0.589 176.552 177.300 -0.265 0.000 1.264 226 P CA 0.377 63.302 63.100 -0.293 0.000 0.824 226 P CB 1.524 33.117 31.700 -0.178 0.000 1.092 227 A N 1.267 123.914 122.820 -0.289 0.000 2.690 227 A HA 0.602 5.058 4.320 0.228 0.000 0.342 227 A C 1.059 178.540 177.584 -0.172 0.000 1.410 227 A CA 0.214 52.111 52.037 -0.232 0.000 0.958 227 A CB -1.276 17.546 19.000 -0.297 0.000 1.153 227 A HN 0.811 nan 8.150 nan 0.000 0.497 228 G N 2.225 110.959 108.800 -0.110 0.000 2.622 228 G HA2 -0.346 3.751 3.960 0.228 0.000 0.307 228 G HA3 -0.346 3.751 3.960 0.228 0.000 0.307 228 G C 0.492 175.349 174.900 -0.070 0.000 1.226 228 G CA 0.558 45.613 45.100 -0.074 0.000 0.997 228 G HN 0.736 nan 8.290 nan 0.000 0.551 229 N N 1.838 120.501 118.700 -0.063 0.000 2.275 229 N HA 0.133 5.009 4.740 0.228 0.000 0.236 229 N C 0.242 175.736 175.510 -0.026 0.000 1.154 229 N CA 0.358 53.385 53.050 -0.038 0.000 0.866 229 N CB 0.989 39.459 38.487 -0.028 0.000 1.093 229 N HN 0.728 nan 8.380 nan 0.000 0.515 230 E N 1.595 121.728 120.200 -0.112 0.000 2.104 230 E HA -0.028 4.459 4.350 0.228 0.000 0.278 230 E C 0.733 177.229 176.600 -0.174 0.000 1.127 230 E CA -0.456 55.821 56.400 -0.205 0.000 0.897 230 E CB 0.272 29.811 29.700 -0.269 0.000 1.043 230 E HN 0.370 nan 8.360 nan 0.000 0.410 231 W N 3.905 125.146 121.300 -0.098 0.000 2.942 231 W HA 0.165 4.960 4.660 0.225 0.000 0.263 231 W C 0.105 176.658 176.519 0.057 0.000 1.296 231 W CA -0.461 56.898 57.345 0.023 0.000 1.504 231 W CB -0.381 29.070 29.460 -0.015 0.000 1.096 231 W HN 0.338 nan 8.180 nan 0.000 0.639 232 c N 5.373 123.503 118.600 -0.784 0.000 2.176 232 c HA 0.216 4.923 4.570 0.228 0.000 0.329 232 c C 0.524 174.366 174.090 -0.412 0.000 1.113 232 c CA -0.505 55.345 56.329 -0.799 0.000 1.562 232 c CB -1.728 39.883 42.510 -1.499 0.000 2.040 232 c HN 0.267 nan 8.230 nan 0.000 0.460 233 D N 4.669 124.953 120.400 -0.194 0.000 2.697 233 D HA -0.128 4.648 4.640 0.228 0.000 0.235 233 D C -1.839 174.304 176.300 -0.263 0.000 1.167 233 D CA 0.672 54.566 54.000 -0.177 0.000 0.656 233 D CB -0.724 39.975 40.800 -0.169 0.000 1.025 233 D HN 0.549 nan 8.370 nan 0.000 0.419 234 P HA 0.030 nan 4.420 nan 0.000 0.266 234 P C 0.393 177.496 177.300 -0.328 0.000 1.195 234 P CA -0.007 62.852 63.100 -0.401 0.000 0.768 234 P CB 0.823 32.171 31.700 -0.587 0.000 0.838 235 S N 0.517 116.065 115.700 -0.254 0.000 2.645 235 S HA 0.511 5.117 4.470 0.228 0.000 0.266 235 S C 1.223 175.701 174.600 -0.204 0.000 1.258 235 S CA 0.133 58.212 58.200 -0.201 0.000 0.990 235 S CB 0.228 63.334 63.200 -0.156 0.000 0.967 235 S HN 0.917 nan 8.310 nan 0.000 0.556 236 G N 0.440 109.143 108.800 -0.162 0.000 2.155 236 G HA2 -0.214 3.882 3.960 0.228 0.000 0.257 236 G HA3 -0.214 3.882 3.960 0.228 0.000 0.257 236 G C 0.163 174.966 174.900 -0.162 0.000 0.983 236 G CA 0.093 45.107 45.100 -0.144 0.000 0.676 236 G HN 0.697 nan 8.290 nan 0.000 0.528 237 R N 0.105 120.492 120.500 -0.188 0.000 2.583 237 R HA 0.798 5.275 4.340 0.228 0.000 0.268 237 R C 0.414 176.636 176.300 -0.130 0.000 1.101 237 R CA 0.291 56.285 56.100 -0.177 0.000 1.180 237 R CB 0.663 30.865 30.300 -0.164 0.000 1.128 237 R HN 0.931 nan 8.270 nan 0.000 0.568 238 A N 1.409 124.157 122.820 -0.120 0.000 2.435 238 A HA 0.537 4.994 4.320 0.228 0.000 0.304 238 A C 0.148 177.667 177.584 -0.108 0.000 1.064 238 A CA -0.987 50.992 52.037 -0.098 0.000 0.727 238 A CB 0.768 19.727 19.000 -0.067 0.000 1.284 238 A HN 0.771 nan 8.150 nan 0.000 0.415 239 I N 0.578 121.085 120.570 -0.105 0.000 2.872 239 I HA 0.509 4.816 4.170 0.228 0.000 0.291 239 I C 0.616 176.725 176.117 -0.014 0.000 1.216 239 I CA 0.129 61.342 61.300 -0.145 0.000 1.424 239 I CB 0.350 38.303 38.000 -0.077 0.000 1.351 239 I HN 0.568 nan 8.210 nan 0.000 0.592 240 G N 3.587 112.381 108.800 -0.010 0.000 2.671 240 G HA2 0.411 4.508 3.960 0.228 0.000 0.275 240 G HA3 0.411 4.508 3.960 0.228 0.000 0.275 240 G C -0.495 174.615 174.900 0.350 0.000 1.368 240 G CA -0.744 44.421 45.100 0.108 0.000 1.044 240 G HN 0.738 nan 8.290 nan 0.000 0.543 241 T N 3.014 117.714 114.554 0.244 0.000 2.866 241 T HA 0.224 4.711 4.350 0.228 0.000 0.293 241 T C -2.075 172.829 174.700 0.340 0.000 1.005 241 T CA -0.145 62.106 62.100 0.250 0.000 1.162 241 T CB 0.782 69.754 68.868 0.173 0.000 0.968 241 T HN 0.239 nan 8.240 nan 0.000 0.530 242 P HA 0.105 nan 4.420 nan 0.000 0.269 242 P C -0.197 176.970 177.300 -0.222 0.000 1.209 242 P CA -0.369 62.503 63.100 -0.379 0.000 0.776 242 P CB 0.326 31.817 31.700 -0.348 0.000 0.876 243 S N 0.943 116.392 115.700 -0.418 0.000 2.702 243 S HA 0.169 4.776 4.470 0.228 0.000 0.314 243 S C 0.593 175.216 174.600 0.040 0.000 1.244 243 S CA 0.669 58.771 58.200 -0.163 0.000 1.058 243 S CB -0.791 62.246 63.200 -0.272 0.000 0.783 243 S HN 0.717 nan 8.310 nan 0.000 0.503 244 T N 0.626 115.265 114.554 0.141 0.000 2.886 244 T HA 0.403 4.889 4.350 0.228 0.000 0.330 244 T C 0.930 175.746 174.700 0.195 0.000 1.488 244 T CA -0.148 62.076 62.100 0.207 0.000 1.054 244 T CB 1.162 70.118 68.868 0.147 0.000 1.348 244 T HN 0.575 nan 8.240 nan 0.000 0.489 245 T N 0.223 114.878 114.554 0.168 0.000 3.081 245 T HA 0.164 4.651 4.350 0.228 0.000 0.255 245 T C 0.566 175.247 174.700 -0.030 0.000 1.113 245 T CA 0.289 62.440 62.100 0.085 0.000 1.082 245 T CB -0.597 68.313 68.868 0.069 0.000 0.939 245 T HN 0.584 nan 8.240 nan 0.000 0.506 246 N N 2.661 121.345 118.700 -0.026 0.000 3.124 246 N HA 0.205 5.081 4.740 0.228 0.000 0.284 246 N C 1.076 176.516 175.510 -0.118 0.000 1.209 246 N CA -0.042 52.988 53.050 -0.032 0.000 1.149 246 N CB 0.686 39.191 38.487 0.031 0.000 1.434 246 N HN 0.483 nan 8.380 nan 0.000 0.529 247 T N -2.792 111.595 114.554 -0.279 0.000 3.057 247 T HA 0.170 4.657 4.350 0.228 0.000 0.254 247 T C 1.663 176.290 174.700 -0.122 0.000 1.094 247 T CA 0.339 62.097 62.100 -0.570 0.000 1.088 247 T CB 0.137 68.545 68.868 -0.767 0.000 0.934 247 T HN 0.389 nan 8.240 nan 0.000 0.497 248 G N 1.047 109.822 108.800 -0.042 0.000 2.155 248 G HA2 -0.207 3.889 3.960 0.228 0.000 0.257 248 G HA3 -0.207 3.889 3.960 0.228 0.000 0.257 248 G C -0.292 174.624 174.900 0.026 0.000 0.983 248 G CA 0.314 45.428 45.100 0.024 0.000 0.676 248 G HN 0.741 nan 8.290 nan 0.000 0.528 249 D N -0.763 119.636 120.400 -0.002 0.000 2.890 249 D HA 0.365 5.142 4.640 0.228 0.000 0.233 249 D C -1.626 174.675 176.300 0.002 0.000 1.306 249 D CA -1.202 52.807 54.000 0.016 0.000 0.929 249 D CB 2.016 42.842 40.800 0.044 0.000 1.512 249 D HN -0.036 nan 8.370 nan 0.000 0.568 250 P HA -0.051 nan 4.420 nan 0.000 0.225 250 P C 1.332 178.640 177.300 0.013 0.000 1.148 250 P CA 0.552 63.659 63.100 0.012 0.000 0.779 250 P CB 0.300 32.008 31.700 0.014 0.000 0.780 251 M N -1.227 118.380 119.600 0.012 0.000 2.514 251 M HA 0.100 4.717 4.480 0.228 0.000 0.258 251 M C 0.723 177.031 176.300 0.013 0.000 1.119 251 M CA 0.287 55.591 55.300 0.007 0.000 1.111 251 M CB -0.274 32.330 32.600 0.007 0.000 1.390 251 M HN -0.141 nan 8.290 nan 0.000 0.475 252 I N 1.064 121.641 120.570 0.012 0.000 2.306 252 I HA 0.145 4.452 4.170 0.228 0.000 0.288 252 I C 0.762 176.870 176.117 -0.017 0.000 1.036 252 I CA -0.320 60.982 61.300 0.003 0.000 1.221 252 I CB 0.596 38.594 38.000 -0.004 0.000 1.385 252 I HN -0.020 nan 8.210 nan 0.000 0.472 253 D N 4.984 125.412 120.400 0.046 0.000 2.144 253 D HA 0.033 4.810 4.640 0.228 0.000 0.199 253 D C 0.774 177.143 176.300 0.115 0.000 0.984 253 D CA 1.236 55.315 54.000 0.131 0.000 0.834 253 D CB 0.606 41.557 40.800 0.252 0.000 0.955 253 D HN 0.695 nan 8.370 nan 0.000 0.465 254 A N -1.094 121.744 122.820 0.029 0.000 2.599 254 A HA 0.477 4.933 4.320 0.228 0.000 0.294 254 A C -1.614 175.963 177.584 -0.011 0.000 1.055 254 A CA -0.721 51.316 52.037 0.001 0.000 0.683 254 A CB 0.552 19.654 19.000 0.168 0.000 1.278 254 A HN -0.103 nan 8.150 nan 0.000 0.412 255 F N 1.018 121.009 119.950 0.069 0.000 2.411 255 F HA 0.669 5.237 4.527 0.069 0.000 0.350 255 F C 0.171 175.976 175.800 0.008 0.000 1.114 255 F CA -0.881 57.157 58.000 0.064 0.000 1.135 255 F CB 1.025 40.087 39.000 0.104 0.000 1.120 255 F HN 0.371 nan 8.300 nan 0.000 0.495 256 L N 2.142 123.487 121.223 0.204 0.000 2.370 256 L HA 0.410 4.887 4.340 0.228 0.000 0.266 256 L C -1.167 175.879 176.870 0.294 0.000 1.002 256 L CA -0.907 53.974 54.840 0.068 0.000 0.818 256 L CB 2.046 44.068 42.059 -0.061 0.000 1.325 256 L HN 0.470 nan 8.230 nan 0.000 0.418 257 W N 3.799 125.084 121.300 -0.025 0.000 2.422 257 W HA 0.358 5.147 4.660 0.215 0.000 0.349 257 W C 0.775 177.330 176.519 0.060 0.000 1.062 257 W CA -0.715 56.643 57.345 0.022 0.000 1.497 257 W CB -0.113 29.365 29.460 0.030 0.000 1.407 257 W HN 0.449 nan 8.180 nan 0.000 0.393 258 I N 1.506 122.225 120.570 0.249 0.000 2.260 258 I HA -0.111 4.196 4.170 0.228 0.000 0.237 258 I C 1.544 177.943 176.117 0.470 0.000 1.075 258 I CA 0.430 61.879 61.300 0.248 0.000 1.376 258 I CB -0.422 37.668 38.000 0.150 0.000 1.107 258 I HN -0.116 nan 8.210 nan 0.000 0.420 259 K N 1.805 122.447 120.400 0.404 0.000 2.380 259 K HA 0.150 4.607 4.320 0.228 0.000 0.267 259 K C -0.944 175.736 176.600 0.133 0.000 0.990 259 K CA 0.289 56.746 56.287 0.283 0.000 0.946 259 K CB 0.399 32.930 32.500 0.052 0.000 0.937 259 K HN 0.019 nan 8.250 nan 0.000 0.491 260 L N 6.395 127.645 121.223 0.045 0.000 2.276 260 L HA 0.386 4.863 4.340 0.228 0.000 0.286 260 L C -2.186 174.671 176.870 -0.022 0.000 1.024 260 L CA -1.916 52.962 54.840 0.063 0.000 0.826 260 L CB 1.408 43.519 42.059 0.087 0.000 1.211 260 L HN 0.631 nan 8.230 nan 0.000 0.422 261 P HA 0.138 nan 4.420 nan 0.000 0.262 261 P C 0.939 178.267 177.300 0.047 0.000 1.182 261 P CA 0.753 63.768 63.100 -0.142 0.000 0.761 261 P CB 0.866 32.377 31.700 -0.316 0.000 0.795 262 G N 2.163 110.934 108.800 -0.048 0.000 2.258 262 G HA2 -0.216 3.880 3.960 0.228 0.000 0.233 262 G HA3 -0.216 3.880 3.960 0.228 0.000 0.233 262 G C -0.018 174.795 174.900 -0.144 0.000 1.006 262 G CA -0.399 44.594 45.100 -0.179 0.000 0.620 262 G HN 0.554 nan 8.290 nan 0.000 0.511 263 E N 1.501 121.718 120.200 0.027 0.000 2.259 263 E HA 0.548 5.035 4.350 0.228 0.000 0.281 263 E C 0.791 177.340 176.600 -0.084 0.000 1.037 263 E CA 0.093 56.490 56.400 -0.006 0.000 0.854 263 E CB 1.253 30.942 29.700 -0.019 0.000 1.051 263 E HN 0.658 nan 8.360 nan 0.000 0.409 264 A N 3.248 126.014 122.820 -0.089 0.000 2.406 264 A HA -0.004 4.453 4.320 0.228 0.000 0.243 264 A C 0.464 178.009 177.584 -0.064 0.000 1.082 264 A CA -0.247 51.738 52.037 -0.086 0.000 0.786 264 A CB 0.309 19.258 19.000 -0.085 0.000 1.029 264 A HN 0.642 nan 8.150 nan 0.000 0.495 265 D N 0.088 120.469 120.400 -0.031 0.000 2.333 265 D HA 0.238 5.014 4.640 0.228 0.000 0.208 265 D C 1.245 177.580 176.300 0.059 0.000 0.984 265 D CA 1.500 55.526 54.000 0.043 0.000 0.873 265 D CB 0.554 41.424 40.800 0.117 0.000 0.935 265 D HN 1.049 nan 8.370 nan 0.000 0.521 266 G N -0.420 108.370 108.800 -0.016 0.000 2.227 266 G HA2 -0.219 3.878 3.960 0.228 0.000 0.168 266 G HA3 -0.219 3.878 3.960 0.228 0.000 0.168 266 G C 1.102 175.962 174.900 -0.067 0.000 1.006 266 G CA 0.128 45.219 45.100 -0.014 0.000 0.684 266 G HN 0.359 nan 8.290 nan 0.000 0.489 267 c N 0.217 118.743 118.600 -0.122 0.000 2.563 267 c HA 0.365 5.072 4.570 0.228 0.000 0.346 267 c C 2.509 176.525 174.090 -0.123 0.000 1.334 267 c CA 1.011 57.250 56.329 -0.149 0.000 1.938 267 c CB -0.686 41.683 42.510 -0.234 0.000 2.445 267 c HN 0.677 nan 8.230 nan 0.000 0.541 268 I N -0.801 119.697 120.570 -0.120 0.000 3.603 268 I HA 0.493 4.800 4.170 0.228 0.000 0.297 268 I C 0.651 176.715 176.117 -0.088 0.000 1.269 268 I CA 0.615 61.851 61.300 -0.108 0.000 1.361 268 I CB -0.161 37.766 38.000 -0.123 0.000 1.063 268 I HN 0.192 nan 8.210 nan 0.000 0.448 269 A N 0.587 123.361 122.820 -0.078 0.000 2.540 269 A HA 0.634 5.090 4.320 0.228 0.000 0.291 269 A C -0.111 177.447 177.584 -0.042 0.000 1.083 269 A CA -0.152 51.851 52.037 -0.057 0.000 0.650 269 A CB -0.157 18.805 19.000 -0.063 0.000 1.292 269 A HN 0.237 nan 8.150 nan 0.000 0.435 270 G N 0.136 108.922 108.800 -0.024 0.000 2.414 270 G HA2 0.598 4.695 3.960 0.228 0.000 0.236 270 G HA3 0.598 4.695 3.960 0.228 0.000 0.236 270 G C 0.592 175.482 174.900 -0.017 0.000 1.293 270 G CA 0.517 45.611 45.100 -0.011 0.000 0.869 270 G HN 2.001 nan 8.290 nan 0.000 0.556 271 A N 1.153 123.965 122.820 -0.012 0.000 2.540 271 A HA 0.528 4.985 4.320 0.228 0.000 0.239 271 A C 1.731 179.285 177.584 -0.051 0.000 1.061 271 A CA 1.230 53.248 52.037 -0.031 0.000 0.758 271 A CB -0.192 18.797 19.000 -0.019 0.000 0.991 271 A HN 2.620 nan 8.150 nan 0.000 0.502 272 G N 0.675 109.423 108.800 -0.087 0.000 2.241 272 G HA2 -0.215 3.882 3.960 0.228 0.000 0.244 272 G HA3 -0.215 3.882 3.960 0.228 0.000 0.244 272 G C 0.292 175.182 174.900 -0.017 0.000 0.998 272 G CA 0.341 45.387 45.100 -0.091 0.000 0.621 272 G HN 0.874 nan 8.290 nan 0.000 0.519 273 Q N -0.013 119.785 119.800 -0.004 0.000 2.311 273 Q HA 0.427 4.903 4.340 0.228 0.000 0.272 273 Q C -0.140 175.886 176.000 0.042 0.000 1.012 273 Q CA -0.442 55.380 55.803 0.033 0.000 0.891 273 Q CB 0.757 29.501 28.738 0.010 0.000 1.201 273 Q HN 0.364 nan 8.270 nan 0.000 0.391 274 F N 3.069 122.986 119.950 -0.055 0.000 2.467 274 F HA 0.185 4.847 4.527 0.226 0.000 0.362 274 F C -0.364 175.351 175.800 -0.141 0.000 1.090 274 F CA -0.477 57.465 58.000 -0.097 0.000 1.202 274 F CB 0.653 39.609 39.000 -0.073 0.000 1.113 274 F HN 0.160 nan 8.300 nan 0.000 0.541 275 V N 9.858 129.264 119.914 -0.847 0.000 2.325 275 V HA 0.220 4.477 4.120 0.228 0.000 0.280 275 V C -1.606 173.899 176.094 -0.983 0.000 1.016 275 V CA -1.179 60.729 62.300 -0.653 0.000 0.818 275 V CB 1.235 32.831 31.823 -0.378 0.000 1.019 275 V HN 0.665 nan 8.190 nan 0.000 0.434 276 P HA -0.177 nan 4.420 nan 0.000 0.217 276 P C 1.408 178.402 177.300 -0.509 0.000 1.150 276 P CA 0.993 63.483 63.100 -1.017 0.000 0.832 276 P CB 0.615 31.641 31.700 -1.123 0.000 0.787 277 Q N 0.577 120.182 119.800 -0.326 0.000 2.119 277 Q HA -0.065 4.411 4.340 0.228 0.000 0.201 277 Q C 2.200 178.123 176.000 -0.128 0.000 0.972 277 Q CA 1.979 57.692 55.803 -0.149 0.000 0.847 277 Q CB -1.294 27.380 28.738 -0.107 0.000 0.903 277 Q HN 0.150 nan 8.270 nan 0.000 0.433 278 A N 0.164 122.849 122.820 -0.226 0.000 1.898 278 A HA -0.019 4.437 4.320 0.228 0.000 0.216 278 A C 2.272 179.735 177.584 -0.201 0.000 1.181 278 A CA 1.760 53.675 52.037 -0.204 0.000 0.620 278 A CB -1.131 17.730 19.000 -0.232 0.000 0.819 278 A HN 0.493 nan 8.150 nan 0.000 0.442 279 A N -1.272 121.371 122.820 -0.295 0.000 1.877 279 A HA -0.148 4.309 4.320 0.228 0.000 0.216 279 A C 2.170 179.715 177.584 -0.064 0.000 1.186 279 A CA 1.758 53.677 52.037 -0.195 0.000 0.620 279 A CB -0.928 17.912 19.000 -0.266 0.000 0.822 279 A HN 0.740 nan 8.150 nan 0.000 0.443 280 Y N 0.873 121.076 120.300 -0.161 0.000 2.145 280 Y HA -0.211 4.477 4.550 0.230 0.000 0.286 280 Y C 2.264 178.127 175.900 -0.061 0.000 1.145 280 Y CA 2.269 60.322 58.100 -0.079 0.000 1.148 280 Y CB -0.364 38.051 38.460 -0.076 0.000 0.981 280 Y HN 0.496 nan 8.280 nan 0.000 0.507 281 E N -0.365 119.773 120.200 -0.103 0.000 2.077 281 E HA -0.249 4.238 4.350 0.228 0.000 0.193 281 E C 2.198 178.689 176.600 -0.182 0.000 0.989 281 E CA 1.725 58.028 56.400 -0.161 0.000 0.800 281 E CB -0.255 29.398 29.700 -0.079 0.000 0.746 281 E HN 0.554 nan 8.360 nan 0.000 0.452 282 M N 0.125 119.636 119.600 -0.149 0.000 2.229 282 M HA -0.100 4.517 4.480 0.228 0.000 0.264 282 M C 2.391 178.620 176.300 -0.119 0.000 1.063 282 M CA 1.135 56.356 55.300 -0.130 0.000 1.114 282 M CB -0.056 32.468 32.600 -0.127 0.000 1.387 282 M HN 0.129 nan 8.290 nan 0.000 0.420 283 A N 0.915 123.658 122.820 -0.129 0.000 1.929 283 A HA -0.102 4.354 4.320 0.228 0.000 0.216 283 A C 1.997 179.503 177.584 -0.131 0.000 1.176 283 A CA 1.391 53.378 52.037 -0.082 0.000 0.628 283 A CB -0.840 18.133 19.000 -0.044 0.000 0.816 283 A HN 0.677 nan 8.150 nan 0.000 0.444 284 I N -3.868 116.542 120.570 -0.267 0.000 3.226 284 I HA 0.249 4.556 4.170 0.228 0.000 0.277 284 I C 2.043 178.077 176.117 -0.139 0.000 1.243 284 I CA 0.960 62.116 61.300 -0.240 0.000 1.459 284 I CB -0.089 37.665 38.000 -0.409 0.000 1.093 284 I HN 0.119 nan 8.210 nan 0.000 0.453 285 A N 1.583 124.327 122.820 -0.126 0.000 2.119 285 A HA 0.445 4.901 4.320 0.228 0.000 0.217 285 A C 1.683 179.243 177.584 -0.039 0.000 1.153 285 A CA 0.781 52.771 52.037 -0.078 0.000 0.692 285 A CB -0.609 18.339 19.000 -0.087 0.000 0.799 285 A HN 0.586 nan 8.150 nan 0.000 0.458 286 A N 0.000 122.803 122.820 -0.029 0.000 2.254 286 A HA 0.000 4.457 4.320 0.228 0.000 0.244 286 A CA 0.000 52.045 52.037 0.013 0.000 0.836 286 A CB 0.000 19.024 19.000 0.041 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486