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 2wnl_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER RA 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.352 176.300 0.086 0.000 2.045 -2 D CA 0.000 54.051 54.000 0.085 0.000 0.868 -2 D CB 0.000 40.823 40.800 0.039 0.000 0.688 -1 K N 0.905 121.337 120.400 0.054 0.000 2.439 -1 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 -1 K C 1.970 178.595 176.600 0.042 0.000 1.041 -1 K CA 0.309 56.623 56.287 0.045 0.000 0.970 -1 K CB 0.483 33.000 32.500 0.029 0.000 0.773 -1 K HN 0.207 nan 8.250 nan 0.000 0.479 0 L N 0.487 121.734 121.223 0.040 0.000 2.027 0 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 0 L C 2.384 179.256 176.870 0.003 0.000 1.074 0 L CA 1.482 56.327 54.840 0.008 0.000 0.745 0 L CB -0.241 41.810 42.059 -0.012 0.000 0.898 0 L HN 0.307 nan 8.230 nan 0.000 0.433 1 H N -0.553 118.510 119.070 -0.010 0.000 2.353 1 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 1 H C 2.571 177.893 175.328 -0.011 0.000 1.103 1 H CA 1.907 57.947 56.048 -0.013 0.000 1.293 1 H CB -0.061 29.694 29.762 -0.011 0.000 1.372 1 H HN 0.578 nan 8.280 nan 0.000 0.501 2 S N 0.618 116.395 115.700 0.128 0.000 2.355 2 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 2 S C 2.003 176.623 174.600 0.034 0.000 1.031 2 S CA 1.362 59.605 58.200 0.072 0.000 0.993 2 S CB -0.356 62.877 63.200 0.055 0.000 0.859 2 S HN 0.669 nan 8.310 nan 0.000 0.453 3 Q N 0.567 120.379 119.800 0.019 0.000 2.482 3 Q HA 0.345 4.684 4.340 -0.000 0.000 0.209 3 Q C 1.788 177.772 176.000 -0.028 0.000 0.961 3 Q CA 0.677 56.475 55.803 -0.008 0.000 0.945 3 Q CB -0.224 28.511 28.738 -0.005 0.000 1.012 3 Q HN 0.676 nan 8.270 nan 0.000 0.515 4 A N 1.566 124.372 122.820 -0.022 0.000 1.924 4 A HA -0.004 4.316 4.320 -0.000 0.000 0.211 4 A C 1.789 179.352 177.584 -0.035 0.000 1.198 4 A CA 0.741 52.748 52.037 -0.049 0.000 0.657 4 A CB -0.351 18.590 19.000 -0.099 0.000 0.852 4 A HN 0.450 nan 8.150 nan 0.000 0.454 5 N N -0.129 118.574 118.700 0.005 0.000 2.396 5 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 5 N C 1.588 177.082 175.510 -0.028 0.000 1.028 5 N CA 0.867 53.935 53.050 0.029 0.000 0.893 5 N CB -0.073 38.464 38.487 0.083 0.000 0.967 5 N HN 0.340 nan 8.380 nan 0.000 0.440 6 L N 1.625 122.789 121.223 -0.099 0.000 2.042 6 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 6 L C 2.026 178.723 176.870 -0.289 0.000 1.076 6 L CA 1.544 56.239 54.840 -0.243 0.000 0.749 6 L CB -0.589 41.352 42.059 -0.196 0.000 0.893 6 L HN 0.158 nan 8.230 nan 0.000 0.432 7 M N -1.373 118.127 119.600 -0.168 0.000 2.446 7 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 7 M C 2.170 178.395 176.300 -0.125 0.000 1.066 7 M CA 0.979 56.197 55.300 -0.137 0.000 1.087 7 M CB -0.527 32.026 32.600 -0.079 0.000 1.406 7 M HN 0.284 nan 8.290 nan 0.000 0.459 8 R N 0.379 120.824 120.500 -0.092 0.000 2.055 8 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 8 R C 2.182 178.423 176.300 -0.099 0.000 1.143 8 R CA 1.108 57.205 56.100 -0.004 0.000 0.945 8 R CB -0.801 29.583 30.300 0.140 0.000 0.841 8 R HN 0.250 nan 8.270 nan 0.000 0.429 9 L N 2.078 123.085 121.223 -0.360 0.000 1.971 9 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 9 L C 2.157 178.562 176.870 -0.774 0.000 1.072 9 L CA 1.930 56.221 54.840 -0.916 0.000 0.758 9 L CB -0.560 40.695 42.059 -1.339 0.000 0.889 9 L HN 0.094 nan 8.230 nan 0.000 0.433 10 K N -1.240 118.732 120.400 -0.712 0.000 1.991 10 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 10 K C 2.239 178.656 176.600 -0.305 0.000 1.049 10 K CA 1.708 57.633 56.287 -0.603 0.000 0.932 10 K CB -0.664 31.689 32.500 -0.246 0.000 0.717 10 K HN 0.419 nan 8.250 nan 0.000 0.441 11 S N 1.367 116.978 115.700 -0.148 0.000 2.380 11 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 11 S C 1.517 176.084 174.600 -0.056 0.000 1.043 11 S CA 1.994 60.167 58.200 -0.044 0.000 1.038 11 S CB -0.234 62.946 63.200 -0.033 0.000 0.872 11 S HN 0.192 nan 8.310 nan 0.000 0.456 12 D N 0.813 121.140 120.400 -0.123 0.000 2.162 12 D HA 0.108 4.747 4.640 -0.000 0.000 0.205 12 D C 2.115 178.337 176.300 -0.130 0.000 0.964 12 D CA 0.739 54.693 54.000 -0.077 0.000 0.847 12 D CB -0.519 40.274 40.800 -0.012 0.000 0.988 12 D HN 0.372 nan 8.370 nan 0.000 0.480 13 L N -0.054 120.971 121.223 -0.331 0.000 2.012 13 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 13 L C 2.259 178.991 176.870 -0.230 0.000 1.073 13 L CA 1.251 55.848 54.840 -0.405 0.000 0.748 13 L CB -0.299 41.265 42.059 -0.825 0.000 0.891 13 L HN 0.000 nan 8.230 nan 0.000 0.431 14 F N -1.666 118.288 119.950 0.007 0.000 2.374 14 F HA 0.046 4.572 4.527 -0.000 0.000 0.291 14 F C 2.112 177.933 175.800 0.036 0.000 1.084 14 F CA 0.475 58.497 58.000 0.036 0.000 1.413 14 F CB -0.397 38.620 39.000 0.028 0.000 1.099 14 F HN 0.042 nan 8.300 nan 0.000 0.534 15 N N -0.430 118.372 118.700 0.171 0.000 2.171 15 N HA 0.074 4.814 4.740 -0.000 0.000 0.212 15 N C 1.710 177.263 175.510 0.072 0.000 1.184 15 N CA 0.056 53.175 53.050 0.115 0.000 0.888 15 N CB 0.552 39.097 38.487 0.096 0.000 1.038 15 N HN 0.203 nan 8.380 nan 0.000 0.517 16 R N -0.587 119.948 120.500 0.058 0.000 2.140 16 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 16 R C 0.295 176.626 176.300 0.053 0.000 1.059 16 R CA 0.506 56.633 56.100 0.045 0.000 1.000 16 R CB 0.350 30.670 30.300 0.033 0.000 0.910 16 R HN -0.109 nan 8.270 nan 0.000 0.455 17 S N -0.257 115.484 115.700 0.068 0.000 2.677 17 S HA 0.550 5.020 4.470 -0.000 0.000 0.304 17 S C -2.507 172.147 174.600 0.089 0.000 1.108 17 S CA -1.649 56.594 58.200 0.072 0.000 0.944 17 S CB 1.608 64.852 63.200 0.074 0.000 1.127 17 S HN 0.040 nan 8.310 nan 0.000 0.511 18 P HA 0.220 nan 4.420 nan 0.000 0.271 18 P C -0.660 176.711 177.300 0.119 0.000 1.244 18 P CA -0.465 62.687 63.100 0.087 0.000 0.793 18 P CB 0.205 31.946 31.700 0.068 0.000 0.984 19 M N 1.517 121.186 119.600 0.115 0.000 2.284 19 M HA 0.037 4.517 4.480 -0.000 0.000 0.351 19 M C -0.521 175.876 176.300 0.162 0.000 1.443 19 M CA 0.037 55.425 55.300 0.146 0.000 1.031 19 M CB -0.775 31.892 32.600 0.112 0.000 1.893 19 M HN 0.276 nan 8.290 nan 0.000 0.456 20 Y N 8.065 128.417 120.300 0.087 0.000 2.721 20 Y HA 0.194 4.744 4.550 -0.000 0.000 0.329 20 Y C -1.609 174.298 175.900 0.011 0.000 1.211 20 Y CA -1.190 56.930 58.100 0.032 0.000 1.512 20 Y CB 0.552 39.029 38.460 0.030 0.000 1.249 20 Y HN 0.644 nan 8.280 nan 0.000 0.549 21 P HA 0.240 nan 4.420 nan 0.000 0.261 21 P C 0.102 177.019 177.300 -0.638 0.000 1.352 21 P CA 0.803 63.638 63.100 -0.442 0.000 0.891 21 P CB 0.209 31.758 31.700 -0.252 0.000 1.383 22 G N 1.441 109.342 108.800 -1.498 0.000 2.782 22 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.228 22 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.228 22 G C -2.894 171.412 174.900 -0.990 0.000 1.372 22 G CA -0.905 43.393 45.100 -1.338 0.000 0.862 22 G HN 0.081 nan 8.290 nan 0.000 0.547 23 P HA 0.407 nan 4.420 nan 0.000 0.272 23 P C 0.339 177.494 177.300 -0.241 0.000 1.223 23 P CA 0.694 63.543 63.100 -0.418 0.000 0.784 23 P CB 1.096 32.503 31.700 -0.488 0.000 0.923 24 T N -1.923 112.558 114.554 -0.122 0.000 2.888 24 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 24 T C 1.130 175.819 174.700 -0.017 0.000 1.063 24 T CA -0.794 61.285 62.100 -0.035 0.000 1.010 24 T CB 1.480 70.328 68.868 -0.033 0.000 1.214 24 T HN 0.365 nan 8.240 nan 0.000 0.533 25 K N 0.220 120.622 120.400 0.004 0.000 2.217 25 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 25 K C 0.295 176.859 176.600 -0.061 0.000 1.051 25 K CA 1.414 57.688 56.287 -0.021 0.000 0.952 25 K CB -0.518 31.951 32.500 -0.053 0.000 0.736 25 K HN 0.548 nan 8.250 nan 0.000 0.453 26 D N 0.983 121.354 120.400 -0.048 0.000 2.340 26 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 26 D C -0.438 175.844 176.300 -0.030 0.000 1.039 26 D CA 0.552 54.525 54.000 -0.045 0.000 0.866 26 D CB 0.197 40.975 40.800 -0.037 0.000 0.913 26 D HN 0.264 nan 8.370 nan 0.000 0.523 27 D N 0.317 120.700 120.400 -0.028 0.000 3.118 27 D HA 0.121 4.761 4.640 -0.000 0.000 0.286 27 D C -2.620 173.662 176.300 -0.030 0.000 1.255 27 D CA -1.459 52.529 54.000 -0.020 0.000 0.748 27 D CB 1.237 42.034 40.800 -0.005 0.000 1.332 27 D HN -0.112 nan 8.370 nan 0.000 0.575 28 P HA 0.293 nan 4.420 nan 0.000 0.273 28 P C -0.682 176.603 177.300 -0.025 0.000 1.250 28 P CA -0.623 62.464 63.100 -0.023 0.000 0.793 28 P CB 1.390 33.097 31.700 0.012 0.000 1.011 29 L N 0.135 121.340 121.223 -0.029 0.000 2.470 29 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 29 L C -0.464 176.430 176.870 0.039 0.000 0.964 29 L CA -0.025 54.812 54.840 -0.005 0.000 0.839 29 L CB 2.076 44.096 42.059 -0.066 0.000 1.276 29 L HN 0.240 nan 8.230 nan 0.000 0.403 30 T N 3.496 118.094 114.554 0.074 0.000 2.806 30 T HA 0.573 4.923 4.350 -0.000 0.000 0.290 30 T C -0.560 174.232 174.700 0.154 0.000 0.966 30 T CA -0.281 61.875 62.100 0.092 0.000 1.060 30 T CB 1.160 70.073 68.868 0.075 0.000 0.927 30 T HN 0.259 nan 8.240 nan 0.000 0.485 31 V N 4.097 124.100 119.914 0.147 0.000 2.417 31 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 31 V C 0.343 176.524 176.094 0.145 0.000 1.024 31 V CA -0.833 61.587 62.300 0.200 0.000 0.861 31 V CB 1.881 33.793 31.823 0.148 0.000 0.985 31 V HN 0.931 nan 8.190 nan 0.000 0.436 32 T N 6.581 121.226 114.554 0.152 0.000 2.795 32 T HA 0.701 5.050 4.350 -0.000 0.000 0.282 32 T C -0.371 174.354 174.700 0.041 0.000 0.980 32 T CA -0.285 61.863 62.100 0.081 0.000 1.012 32 T CB 0.899 69.804 68.868 0.061 0.000 0.936 32 T HN 0.352 nan 8.240 nan 0.000 0.457 33 L N 2.116 123.332 121.223 -0.012 0.000 2.362 33 L HA 0.856 5.196 4.340 -0.000 0.000 0.271 33 L C 0.404 177.173 176.870 -0.169 0.000 1.002 33 L CA -0.842 53.917 54.840 -0.135 0.000 0.818 33 L CB 2.197 44.178 42.059 -0.130 0.000 1.298 33 L HN 0.826 nan 8.230 nan 0.000 0.420 34 G N 1.473 110.062 108.800 -0.352 0.000 2.746 34 G HA2 0.682 4.642 3.960 -0.000 0.000 0.297 34 G HA3 0.682 4.642 3.960 -0.000 0.000 0.297 34 G C -1.798 172.811 174.900 -0.486 0.000 1.426 34 G CA -0.334 44.618 45.100 -0.246 0.000 0.989 34 G HN 0.241 nan 8.290 nan 0.000 0.520 35 F N 0.472 120.344 119.950 -0.130 0.000 2.495 35 F HA 0.605 5.132 4.527 -0.000 0.000 0.327 35 F C 0.429 176.183 175.800 -0.076 0.000 1.103 35 F CA -0.686 57.223 58.000 -0.151 0.000 0.949 35 F CB 3.110 41.916 39.000 -0.323 0.000 1.142 35 F HN 0.247 nan 8.300 nan 0.000 0.457 36 T N 4.391 119.013 114.554 0.114 0.000 2.842 36 T HA 0.358 4.708 4.350 -0.000 0.000 0.308 36 T C -0.871 173.797 174.700 -0.053 0.000 1.041 36 T CA -0.401 61.705 62.100 0.010 0.000 0.964 36 T CB 0.755 69.607 68.868 -0.026 0.000 0.972 36 T HN 0.333 nan 8.240 nan 0.000 0.460 37 L N 3.952 125.200 121.223 0.041 0.000 2.281 37 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 37 L C 1.156 178.106 176.870 0.133 0.000 1.074 37 L CA 0.420 55.330 54.840 0.118 0.000 0.817 37 L CB 0.788 42.938 42.059 0.152 0.000 1.168 37 L HN 0.626 nan 8.230 nan 0.000 0.434 38 Q N 1.890 121.685 119.800 -0.008 0.000 2.324 38 Q HA 0.181 4.521 4.340 -0.000 0.000 0.207 38 Q C -0.449 175.336 176.000 -0.359 0.000 0.928 38 Q CA 0.485 56.195 55.803 -0.155 0.000 0.890 38 Q CB 0.698 29.306 28.738 -0.217 0.000 1.001 38 Q HN 0.705 nan 8.270 nan 0.000 0.517 39 D N -1.125 119.164 120.400 -0.184 0.000 2.745 39 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 39 D C -1.733 174.620 176.300 0.089 0.000 1.237 39 D CA -0.417 53.448 54.000 -0.225 0.000 0.781 39 D CB 1.481 42.191 40.800 -0.150 0.000 1.575 39 D HN -0.074 nan 8.370 nan 0.000 0.482 40 I N 3.785 124.478 120.570 0.205 0.000 2.306 40 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 40 I C 1.263 177.487 176.117 0.177 0.000 1.036 40 I CA -0.467 60.894 61.300 0.101 0.000 1.221 40 I CB 1.531 39.470 38.000 -0.101 0.000 1.385 40 I HN 0.300 nan 8.210 nan 0.000 0.472 41 V N 5.028 125.005 119.914 0.105 0.000 2.446 41 V HA 0.013 4.133 4.120 -0.000 0.000 0.244 41 V C 0.806 177.007 176.094 0.178 0.000 1.039 41 V CA 1.165 63.540 62.300 0.124 0.000 1.045 41 V CB -0.378 31.480 31.823 0.058 0.000 0.681 41 V HN 0.658 nan 8.190 nan 0.000 0.459 42 K N -0.314 120.155 120.400 0.115 0.000 2.543 42 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 42 K C -1.767 174.835 176.600 0.003 0.000 0.934 42 K CA -0.277 56.084 56.287 0.123 0.000 0.810 42 K CB 2.219 34.763 32.500 0.073 0.000 1.315 42 K HN 0.122 nan 8.250 nan 0.000 0.433 43 A N 3.424 126.274 122.820 0.050 0.000 2.483 43 A HA 0.248 4.568 4.320 -0.000 0.000 0.308 43 A C -1.293 176.315 177.584 0.040 0.000 1.291 43 A CA -0.598 51.418 52.037 -0.035 0.000 0.774 43 A CB 0.712 19.648 19.000 -0.108 0.000 1.134 43 A HN 0.653 nan 8.150 nan 0.000 0.471 44 D N 2.531 122.930 120.400 -0.002 0.000 2.347 44 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 44 D C 1.246 177.545 176.300 -0.001 0.000 1.149 44 D CA 0.510 54.516 54.000 0.009 0.000 0.850 44 D CB 1.231 42.028 40.800 -0.004 0.000 1.061 44 D HN 0.431 nan 8.370 nan 0.000 0.487 45 S N 1.442 117.152 115.700 0.017 0.000 2.593 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.217 45 S C 1.596 176.197 174.600 0.002 0.000 0.966 45 S CA 0.506 58.712 58.200 0.009 0.000 0.914 45 S CB -0.051 63.163 63.200 0.024 0.000 0.776 45 S HN 0.339 nan 8.310 nan 0.000 0.523 46 S N 1.487 117.188 115.700 0.003 0.000 2.478 46 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 46 S C 1.724 176.320 174.600 -0.007 0.000 1.008 46 S CA 0.788 58.988 58.200 -0.000 0.000 0.928 46 S CB -0.693 62.510 63.200 0.004 0.000 0.781 46 S HN 0.711 nan 8.310 nan 0.000 0.518 47 T N -1.943 112.604 114.554 -0.013 0.000 3.010 47 T HA 0.269 4.619 4.350 -0.000 0.000 0.257 47 T C 0.198 174.878 174.700 -0.034 0.000 1.020 47 T CA -0.118 61.970 62.100 -0.020 0.000 0.938 47 T CB -0.475 68.382 68.868 -0.018 0.000 1.049 47 T HN 0.206 nan 8.240 nan 0.000 0.522 48 N N 2.090 120.765 118.700 -0.041 0.000 2.725 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.251 48 N C -0.904 174.538 175.510 -0.114 0.000 1.031 48 N CA 0.841 53.851 53.050 -0.066 0.000 0.720 48 N CB -1.285 37.170 38.487 -0.054 0.000 0.930 48 N HN 0.759 nan 8.380 nan 0.000 0.543 49 E N -0.621 119.509 120.200 -0.117 0.000 2.212 49 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 49 E C -0.495 175.980 176.600 -0.207 0.000 0.902 49 E CA -0.815 55.484 56.400 -0.168 0.000 0.779 49 E CB 2.248 31.896 29.700 -0.088 0.000 1.172 49 E HN -0.047 nan 8.360 nan 0.000 0.409 50 V N 2.641 122.338 119.914 -0.362 0.000 2.735 50 V HA 0.282 4.402 4.120 -0.000 0.000 0.310 50 V C -1.082 174.943 176.094 -0.115 0.000 1.061 50 V CA -0.896 61.224 62.300 -0.301 0.000 0.913 50 V CB 2.205 33.763 31.823 -0.441 0.000 1.005 50 V HN 0.642 nan 8.190 nan 0.000 0.428 51 D N 4.257 124.649 120.400 -0.014 0.000 2.256 51 D HA 0.619 5.259 4.640 -0.000 0.000 0.240 51 D C -0.621 175.749 176.300 0.116 0.000 1.062 51 D CA -0.047 54.004 54.000 0.086 0.000 0.832 51 D CB 1.982 42.810 40.800 0.048 0.000 1.135 51 D HN 0.260 nan 8.370 nan 0.000 0.484 52 L N 1.301 122.646 121.223 0.203 0.000 2.342 52 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 52 L C -0.497 176.463 176.870 0.149 0.000 1.008 52 L CA -1.176 53.789 54.840 0.209 0.000 0.818 52 L CB 2.169 44.419 42.059 0.319 0.000 1.296 52 L HN -0.012 nan 8.230 nan 0.000 0.427 53 V N 2.604 122.576 119.914 0.098 0.000 2.448 53 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 53 V C -1.016 175.094 176.094 0.027 0.000 1.025 53 V CA -0.540 61.737 62.300 -0.038 0.000 0.859 53 V CB 1.389 33.170 31.823 -0.070 0.000 0.988 53 V HN 0.697 nan 8.190 nan 0.000 0.431 54 Y N 2.634 122.912 120.300 -0.037 0.000 2.689 54 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 54 Y C -1.560 174.322 175.900 -0.030 0.000 1.208 54 Y CA -2.023 56.013 58.100 -0.107 0.000 1.055 54 Y CB 1.145 39.617 38.460 0.019 0.000 1.304 54 Y HN 0.493 nan 8.280 nan 0.000 0.455 55 Y N 0.302 120.719 120.300 0.195 0.000 2.387 55 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 55 Y C -0.072 175.873 175.900 0.076 0.000 1.067 55 Y CA -1.119 57.012 58.100 0.052 0.000 1.114 55 Y CB 1.990 40.437 38.460 -0.022 0.000 1.208 55 Y HN 0.627 nan 8.280 nan 0.000 0.458 56 E N 3.075 123.321 120.200 0.076 0.000 2.183 56 E HA 0.095 4.445 4.350 -0.000 0.000 0.250 56 E C -1.190 175.246 176.600 -0.272 0.000 0.901 56 E CA -0.626 55.614 56.400 -0.268 0.000 0.741 56 E CB 0.979 30.514 29.700 -0.276 0.000 1.182 56 E HN 0.662 nan 8.360 nan 0.000 0.425 57 Q N 3.441 123.093 119.800 -0.245 0.000 2.286 57 Q HA 0.054 4.394 4.340 -0.000 0.000 0.267 57 Q C -0.818 175.103 176.000 -0.132 0.000 1.028 57 Q CA 0.335 56.046 55.803 -0.153 0.000 0.901 57 Q CB 0.676 29.356 28.738 -0.098 0.000 1.183 57 Q HN 0.499 nan 8.270 nan 0.000 0.392 58 Q N 3.890 123.689 119.800 -0.002 0.000 2.337 58 Q HA 0.574 4.914 4.340 -0.000 0.000 0.266 58 Q C -1.004 175.144 176.000 0.247 0.000 1.023 58 Q CA -0.697 55.215 55.803 0.183 0.000 0.829 58 Q CB 2.377 31.345 28.738 0.384 0.000 1.306 58 Q HN 0.481 nan 8.270 nan 0.000 0.449 59 R N 1.831 122.506 120.500 0.292 0.000 2.574 59 R HA 0.555 4.895 4.340 -0.000 0.000 0.288 59 R C -1.452 175.087 176.300 0.399 0.000 1.004 59 R CA -0.579 55.618 56.100 0.162 0.000 0.895 59 R CB 1.693 32.011 30.300 0.029 0.000 1.191 59 R HN 0.759 nan 8.270 nan 0.000 0.444 60 W N 1.008 122.345 121.300 0.062 0.000 3.003 60 W HA 0.660 5.320 4.660 -0.000 0.000 0.362 60 W C -1.557 174.973 176.519 0.020 0.000 1.213 60 W CA -1.122 56.262 57.345 0.065 0.000 1.157 60 W CB 1.276 30.827 29.460 0.151 0.000 1.493 60 W HN 0.263 nan 8.180 nan 0.000 0.589 61 K N 1.650 122.144 120.400 0.157 0.000 2.535 61 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 61 K C -1.825 174.793 176.600 0.030 0.000 0.948 61 K CA -0.525 55.755 56.287 -0.012 0.000 0.796 61 K CB 1.526 34.008 32.500 -0.031 0.000 1.216 61 K HN 0.672 nan 8.250 nan 0.000 0.432 62 L N 3.933 125.133 121.223 -0.038 0.000 2.365 62 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 62 L C 0.767 177.582 176.870 -0.091 0.000 1.000 62 L CA -0.742 54.045 54.840 -0.089 0.000 0.819 62 L CB 1.912 43.873 42.059 -0.162 0.000 1.284 62 L HN 0.799 nan 8.230 nan 0.000 0.418 63 N N 0.202 118.851 118.700 -0.086 0.000 2.459 63 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 63 N C 1.121 176.609 175.510 -0.036 0.000 1.046 63 N CA 0.909 53.926 53.050 -0.055 0.000 0.904 63 N CB 0.305 38.771 38.487 -0.036 0.000 0.964 63 N HN 0.630 nan 8.380 nan 0.000 0.444 64 S N -0.304 115.359 115.700 -0.062 0.000 2.556 64 S HA 0.201 4.671 4.470 -0.000 0.000 0.216 64 S C 1.009 175.617 174.600 0.014 0.000 0.970 64 S CA -0.206 57.981 58.200 -0.022 0.000 0.912 64 S CB 0.087 63.262 63.200 -0.042 0.000 0.790 64 S HN 0.185 nan 8.310 nan 0.000 0.504 65 L N 0.950 122.186 121.223 0.022 0.000 3.014 65 L HA 0.455 4.795 4.340 -0.000 0.000 0.263 65 L C 0.097 177.076 176.870 0.181 0.000 1.207 65 L CA -0.079 54.829 54.840 0.114 0.000 1.017 65 L CB 0.027 42.150 42.059 0.107 0.000 1.360 65 L HN 0.254 nan 8.230 nan 0.000 0.560 66 M N 0.713 120.369 119.600 0.093 0.000 2.249 66 M HA 0.300 4.780 4.480 -0.000 0.000 0.351 66 M C -0.756 175.677 176.300 0.221 0.000 1.180 66 M CA -0.077 55.241 55.300 0.030 0.000 1.127 66 M CB 1.049 33.627 32.600 -0.036 0.000 1.546 66 M HN 0.169 nan 8.290 nan 0.000 0.461 67 W N 1.209 122.533 121.300 0.041 0.000 3.074 67 W HA 0.529 5.189 4.660 -0.000 0.000 0.332 67 W C -1.920 174.688 176.519 0.149 0.000 1.253 67 W CA -1.008 56.376 57.345 0.066 0.000 1.180 67 W CB 0.512 29.926 29.460 -0.077 0.000 1.445 67 W HN 0.437 nan 8.180 nan 0.000 0.573 68 D N 2.413 123.055 120.400 0.403 0.000 2.313 68 D HA 0.368 5.008 4.640 -0.000 0.000 0.239 68 D C -1.469 175.085 176.300 0.424 0.000 1.142 68 D CA -2.455 51.701 54.000 0.260 0.000 0.847 68 D CB 2.037 42.959 40.800 0.204 0.000 1.082 68 D HN 0.042 nan 8.370 nan 0.000 0.480 69 P HA -0.128 nan 4.420 nan 0.000 0.216 69 P C 0.855 178.278 177.300 0.206 0.000 1.150 69 P CA 0.887 64.124 63.100 0.228 0.000 0.843 69 P CB 0.263 31.911 31.700 -0.087 0.000 0.787 70 N N -0.735 118.031 118.700 0.110 0.000 2.550 70 N HA -0.109 4.630 4.740 -0.000 0.000 0.186 70 N C 1.420 176.956 175.510 0.045 0.000 1.110 70 N CA 0.710 53.797 53.050 0.061 0.000 0.912 70 N CB -0.172 38.329 38.487 0.024 0.000 0.968 70 N HN 0.336 nan 8.380 nan 0.000 0.448 71 E N -1.030 119.226 120.200 0.092 0.000 2.474 71 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 71 E C -0.122 176.251 176.600 -0.379 0.000 1.041 71 E CA 0.303 56.646 56.400 -0.094 0.000 0.874 71 E CB 0.316 29.994 29.700 -0.035 0.000 0.914 71 E HN 0.320 nan 8.360 nan 0.000 0.498 72 Y N -1.317 119.014 120.300 0.051 0.000 2.768 72 Y HA 0.293 4.843 4.550 -0.000 0.000 0.249 72 Y C 0.544 176.452 175.900 0.013 0.000 1.146 72 Y CA -0.076 58.024 58.100 0.000 0.000 1.171 72 Y CB 1.590 40.006 38.460 -0.073 0.000 1.249 72 Y HN 0.016 nan 8.280 nan 0.000 0.567 73 G N 1.542 110.407 108.800 0.108 0.000 2.324 73 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.292 73 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.292 73 G C 0.230 175.183 174.900 0.088 0.000 1.079 73 G CA 0.402 45.542 45.100 0.068 0.000 1.026 73 G HN 0.759 nan 8.290 nan 0.000 0.506 74 N N -2.051 116.711 118.700 0.103 0.000 2.714 74 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 74 N C 0.512 176.090 175.510 0.113 0.000 1.117 74 N CA 0.759 53.855 53.050 0.077 0.000 0.719 74 N CB -0.746 37.761 38.487 0.033 0.000 1.081 74 N HN 0.709 nan 8.380 nan 0.000 0.557 75 I N 1.455 122.141 120.570 0.194 0.000 2.421 75 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 75 I C 1.802 178.189 176.117 0.449 0.000 1.089 75 I CA 0.353 61.803 61.300 0.251 0.000 1.354 75 I CB 0.612 38.714 38.000 0.170 0.000 1.413 75 I HN 0.227 nan 8.210 nan 0.000 0.513 76 T N 0.571 115.313 114.554 0.314 0.000 3.060 76 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 76 T C -0.019 174.937 174.700 0.427 0.000 1.079 76 T CA -0.003 62.229 62.100 0.220 0.000 1.013 76 T CB -0.178 68.717 68.868 0.045 0.000 0.975 76 T HN 0.723 nan 8.240 nan 0.000 0.518 77 D N 0.233 120.984 120.400 0.584 0.000 2.769 77 D HA 0.537 5.177 4.640 -0.000 0.000 0.309 77 D C -0.861 175.733 176.300 0.491 0.000 1.315 77 D CA -1.109 53.193 54.000 0.504 0.000 0.780 77 D CB 0.354 41.256 40.800 0.170 0.000 1.312 77 D HN 0.294 nan 8.370 nan 0.000 0.437 78 F N -3.589 116.461 119.950 0.168 0.000 2.858 78 F HA 0.777 5.304 4.527 -0.000 0.000 0.319 78 F C -1.509 174.327 175.800 0.061 0.000 1.166 78 F CA -1.379 56.661 58.000 0.068 0.000 0.899 78 F CB 1.003 39.998 39.000 -0.009 0.000 1.332 78 F HN 0.312 nan 8.300 nan 0.000 0.461 79 R N 0.531 121.178 120.500 0.246 0.000 2.532 79 R HA 0.761 5.101 4.340 -0.000 0.000 0.295 79 R C -0.870 175.590 176.300 0.267 0.000 0.968 79 R CA -0.555 55.627 56.100 0.136 0.000 0.916 79 R CB 1.821 32.179 30.300 0.097 0.000 1.124 79 R HN 0.893 nan 8.270 nan 0.000 0.463 80 T N 0.057 114.706 114.554 0.158 0.000 2.900 80 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 80 T C -0.877 173.838 174.700 0.025 0.000 1.142 80 T CA -0.624 61.572 62.100 0.161 0.000 1.007 80 T CB 1.200 70.241 68.868 0.289 0.000 1.156 80 T HN 0.515 nan 8.240 nan 0.000 0.490 81 S N 2.589 118.285 115.700 -0.007 0.000 2.544 81 S HA 0.286 4.756 4.470 -0.000 0.000 0.290 81 S C 1.805 176.336 174.600 -0.116 0.000 1.276 81 S CA 0.233 58.403 58.200 -0.051 0.000 1.075 81 S CB -0.012 63.157 63.200 -0.051 0.000 0.849 81 S HN 1.000 nan 8.310 nan 0.000 0.494 82 A N 5.132 127.853 122.820 -0.165 0.000 2.042 82 A HA -0.044 4.276 4.320 -0.000 0.000 0.222 82 A C 2.340 179.803 177.584 -0.202 0.000 1.167 82 A CA 2.008 53.863 52.037 -0.303 0.000 0.649 82 A CB -1.283 17.413 19.000 -0.507 0.000 0.809 82 A HN 1.436 nan 8.150 nan 0.000 0.457 83 A N -0.692 122.046 122.820 -0.137 0.000 2.168 83 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 83 A C 1.409 178.914 177.584 -0.131 0.000 1.152 83 A CA 1.413 53.386 52.037 -0.107 0.000 0.716 83 A CB -0.327 18.630 19.000 -0.073 0.000 0.794 83 A HN 0.425 nan 8.150 nan 0.000 0.465 84 D N -0.227 120.052 120.400 -0.202 0.000 2.347 84 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 84 D C 0.824 176.871 176.300 -0.420 0.000 0.985 84 D CA 0.717 54.490 54.000 -0.379 0.000 0.879 84 D CB 0.034 40.497 40.800 -0.562 0.000 0.919 84 D HN 0.732 nan 8.370 nan 0.000 0.526 85 I N -4.843 115.629 120.570 -0.164 0.000 3.145 85 I HA 0.498 4.668 4.170 -0.000 0.000 0.313 85 I C -0.786 175.445 176.117 0.191 0.000 1.122 85 I CA -1.564 59.774 61.300 0.062 0.000 0.987 85 I CB 1.623 39.722 38.000 0.165 0.000 1.236 85 I HN -0.238 nan 8.210 nan 0.000 0.453 86 W N 3.288 124.697 121.300 0.182 0.000 2.216 86 W HA 0.544 5.204 4.660 -0.000 0.000 0.326 86 W C -0.365 176.252 176.519 0.163 0.000 1.319 86 W CA 0.527 57.988 57.345 0.194 0.000 1.213 86 W CB 0.988 30.666 29.460 0.364 0.000 1.171 86 W HN 0.756 nan 8.180 nan 0.000 0.557 87 T N 4.555 118.623 114.554 -0.809 0.000 2.907 87 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 87 T C -2.652 170.940 174.700 -1.846 0.000 1.043 87 T CA -2.231 59.261 62.100 -1.013 0.000 1.003 87 T CB 1.686 70.298 68.868 -0.426 0.000 1.084 87 T HN 0.323 nan 8.240 nan 0.000 0.483 88 P HA 0.226 nan 4.420 nan 0.000 0.279 88 P C -0.387 176.682 177.300 -0.384 0.000 1.239 88 P CA -0.235 62.294 63.100 -0.953 0.000 0.789 88 P CB 0.577 31.923 31.700 -0.590 0.000 0.933 89 D N 3.197 123.526 120.400 -0.118 0.000 2.934 89 D HA 0.045 4.685 4.640 -0.000 0.000 0.237 89 D C 0.125 176.512 176.300 0.145 0.000 1.158 89 D CA -0.207 53.817 54.000 0.040 0.000 0.971 89 D CB -0.494 40.394 40.800 0.147 0.000 1.123 89 D HN 0.130 nan 8.370 nan 0.000 0.467 90 I N 1.551 122.181 120.570 0.100 0.000 2.436 90 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 90 I C 0.379 176.625 176.117 0.215 0.000 1.083 90 I CA 0.191 61.592 61.300 0.169 0.000 1.372 90 I CB 0.429 38.503 38.000 0.123 0.000 1.408 90 I HN 0.022 nan 8.210 nan 0.000 0.516 91 T N 5.148 119.858 114.554 0.259 0.000 2.876 91 T HA 0.612 4.962 4.350 -0.000 0.000 0.289 91 T C 0.123 174.875 174.700 0.087 0.000 1.014 91 T CA -0.612 61.627 62.100 0.232 0.000 0.986 91 T CB 2.083 71.146 68.868 0.324 0.000 1.021 91 T HN 0.662 nan 8.240 nan 0.000 0.458 92 A N 1.467 124.279 122.820 -0.013 0.000 2.401 92 A HA 0.473 4.793 4.320 -0.000 0.000 0.259 92 A C 0.027 177.596 177.584 -0.025 0.000 1.103 92 A CA -0.204 51.585 52.037 -0.414 0.000 0.789 92 A CB -0.050 18.715 19.000 -0.393 0.000 1.035 92 A HN 0.899 nan 8.150 nan 0.000 0.491 93 Y N 1.215 121.435 120.300 -0.133 0.000 2.500 93 Y HA 0.074 4.624 4.550 -0.000 0.000 0.270 93 Y C 1.662 177.593 175.900 0.052 0.000 1.134 93 Y CA 0.520 58.660 58.100 0.067 0.000 1.293 93 Y CB 0.030 38.523 38.460 0.055 0.000 1.063 93 Y HN 0.697 nan 8.280 nan 0.000 0.534 94 S N -1.255 114.524 115.700 0.132 0.000 2.740 94 S HA 0.254 4.724 4.470 -0.000 0.000 0.244 94 S C 0.085 174.766 174.600 0.136 0.000 1.101 94 S CA -0.578 57.701 58.200 0.132 0.000 1.123 94 S CB -0.422 62.861 63.200 0.139 0.000 1.012 94 S HN 0.130 nan 8.310 nan 0.000 0.491 95 S N 1.137 116.897 115.700 0.100 0.000 2.584 95 S HA 0.444 4.914 4.470 -0.000 0.000 0.273 95 S C 1.012 175.660 174.600 0.081 0.000 1.311 95 S CA 0.216 58.480 58.200 0.108 0.000 1.034 95 S CB 1.146 64.387 63.200 0.068 0.000 0.939 95 S HN 0.589 nan 8.310 nan 0.000 0.513 96 T N -0.204 114.396 114.554 0.077 0.000 3.001 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.251 96 T C 0.478 175.194 174.700 0.027 0.000 1.040 96 T CA -0.375 61.750 62.100 0.041 0.000 0.985 96 T CB -0.113 68.771 68.868 0.026 0.000 1.011 96 T HN 0.662 nan 8.240 nan 0.000 0.509 97 R N 0.879 121.400 120.500 0.035 0.000 2.836 97 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 97 R C -3.099 173.211 176.300 0.017 0.000 1.010 97 R CA -2.164 53.948 56.100 0.021 0.000 0.930 97 R CB 1.081 31.395 30.300 0.023 0.000 1.218 97 R HN 0.046 nan 8.270 nan 0.000 0.473 98 P HA 0.038 nan 4.420 nan 0.000 0.268 98 P C -0.602 176.706 177.300 0.012 0.000 1.204 98 P CA -0.308 62.790 63.100 -0.004 0.000 0.768 98 P CB 0.546 32.238 31.700 -0.014 0.000 0.842 99 V N 3.976 123.902 119.914 0.021 0.000 2.788 99 V HA -0.084 4.036 4.120 -0.000 0.000 0.307 99 V C 0.710 176.807 176.094 0.006 0.000 1.069 99 V CA 0.641 62.959 62.300 0.030 0.000 1.173 99 V CB -0.095 31.761 31.823 0.054 0.000 0.925 99 V HN 0.513 nan 8.190 nan 0.000 0.492 100 Q N 3.037 122.832 119.800 -0.008 0.000 2.325 100 Q HA 0.434 4.774 4.340 -0.000 0.000 0.262 100 Q C -0.956 175.020 176.000 -0.040 0.000 0.968 100 Q CA -0.636 55.155 55.803 -0.020 0.000 0.877 100 Q CB 2.100 30.826 28.738 -0.020 0.000 1.253 100 Q HN 0.592 nan 8.270 nan 0.000 0.448 101 V N 5.200 125.096 119.914 -0.029 0.000 2.427 101 V HA 0.054 4.174 4.120 -0.000 0.000 0.268 101 V C 0.894 176.965 176.094 -0.038 0.000 1.046 101 V CA 0.256 62.535 62.300 -0.036 0.000 0.970 101 V CB 0.549 32.366 31.823 -0.010 0.000 1.001 101 V HN 0.794 nan 8.190 nan 0.000 0.476 102 L N 3.993 125.184 121.223 -0.054 0.000 2.585 102 L HA 0.220 4.560 4.340 -0.000 0.000 0.226 102 L C 0.935 177.782 176.870 -0.038 0.000 1.113 102 L CA 0.271 55.084 54.840 -0.044 0.000 0.876 102 L CB 0.225 42.255 42.059 -0.048 0.000 1.072 102 L HN 0.780 nan 8.230 nan 0.000 0.468 103 S N -1.515 114.159 115.700 -0.044 0.000 2.632 103 S HA 0.707 5.176 4.470 -0.000 0.000 0.289 103 S C -2.790 171.801 174.600 -0.014 0.000 1.115 103 S CA -1.356 56.817 58.200 -0.045 0.000 0.889 103 S CB 1.772 64.918 63.200 -0.089 0.000 1.116 103 S HN -0.233 nan 8.310 nan 0.000 0.486 104 P HA 0.253 nan 4.420 nan 0.000 0.272 104 P C -0.882 176.475 177.300 0.095 0.000 1.223 104 P CA -0.287 62.832 63.100 0.032 0.000 0.784 104 P CB 0.224 31.935 31.700 0.019 0.000 0.923 105 Q N 1.924 121.798 119.800 0.123 0.000 2.834 105 Q HA 0.372 4.712 4.340 -0.000 0.000 0.271 105 Q C -0.545 175.535 176.000 0.134 0.000 1.196 105 Q CA -0.005 55.935 55.803 0.229 0.000 1.063 105 Q CB 0.086 28.922 28.738 0.163 0.000 1.265 105 Q HN 0.460 nan 8.270 nan 0.000 0.526 106 I N 0.711 121.388 120.570 0.178 0.000 2.466 106 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 106 I C -0.405 175.776 176.117 0.106 0.000 1.026 106 I CA -0.773 60.569 61.300 0.072 0.000 1.078 106 I CB 1.965 40.001 38.000 0.060 0.000 1.249 106 I HN 0.246 nan 8.210 nan 0.000 0.429 107 A N 5.802 128.602 122.820 -0.034 0.000 2.299 107 A HA 0.883 5.203 4.320 -0.000 0.000 0.332 107 A C -0.718 176.820 177.584 -0.077 0.000 1.131 107 A CA -0.575 51.440 52.037 -0.037 0.000 0.844 107 A CB 1.403 20.270 19.000 -0.222 0.000 1.251 107 A HN 0.419 nan 8.150 nan 0.000 0.486 108 V N 1.177 121.022 119.914 -0.114 0.000 2.370 108 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 108 V C -0.411 175.515 176.094 -0.281 0.000 1.023 108 V CA -0.485 61.711 62.300 -0.173 0.000 0.857 108 V CB 1.105 32.860 31.823 -0.114 0.000 0.985 108 V HN 0.572 nan 8.190 nan 0.000 0.443 109 V N 3.959 123.612 119.914 -0.436 0.000 2.398 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 109 V C 0.387 176.322 176.094 -0.265 0.000 1.026 109 V CA -0.221 61.819 62.300 -0.434 0.000 0.868 109 V CB 1.771 33.225 31.823 -0.615 0.000 0.982 109 V HN 0.935 nan 8.190 nan 0.000 0.443 110 T N 2.354 116.790 114.554 -0.197 0.000 2.943 110 T HA 0.291 4.641 4.350 -0.000 0.000 0.284 110 T C 1.167 175.532 174.700 -0.558 0.000 1.015 110 T CA -0.037 61.937 62.100 -0.209 0.000 1.042 110 T CB 1.110 69.841 68.868 -0.227 0.000 1.055 110 T HN 0.996 nan 8.240 nan 0.000 0.500 111 H N 0.493 118.917 119.070 -1.076 0.000 2.489 111 H HA -0.054 4.502 4.556 -0.000 0.000 0.293 111 H C 1.364 176.148 175.328 -0.907 0.000 1.066 111 H CA 1.642 56.515 56.048 -1.958 0.000 1.305 111 H CB -0.104 28.537 29.762 -1.868 0.000 1.386 111 H HN 0.532 nan 8.280 nan 0.000 0.551 112 D N 0.044 119.790 120.400 -1.091 0.000 2.378 112 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 112 D C 1.659 177.735 176.300 -0.373 0.000 1.012 112 D CA 0.684 54.291 54.000 -0.655 0.000 0.905 112 D CB -0.510 39.941 40.800 -0.582 0.000 0.895 112 D HN 0.700 nan 8.370 nan 0.000 0.532 113 G N 0.234 108.829 108.800 -0.342 0.000 2.176 113 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 113 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 113 G C 0.314 175.094 174.900 -0.201 0.000 0.979 113 G CA 0.375 45.366 45.100 -0.181 0.000 0.641 113 G HN 0.841 nan 8.290 nan 0.000 0.530 114 S N -0.641 114.901 115.700 -0.263 0.000 2.565 114 S HA 0.723 5.193 4.470 -0.000 0.000 0.274 114 S C -0.048 174.340 174.600 -0.353 0.000 1.309 114 S CA -0.044 57.990 58.200 -0.277 0.000 1.043 114 S CB 2.425 65.479 63.200 -0.242 0.000 0.939 114 S HN 1.134 nan 8.310 nan 0.000 0.504 115 V N 4.736 124.331 119.914 -0.532 0.000 2.638 115 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 115 V C -0.327 175.342 176.094 -0.709 0.000 1.052 115 V CA -0.677 61.195 62.300 -0.713 0.000 0.885 115 V CB 1.761 32.896 31.823 -1.146 0.000 0.999 115 V HN 1.042 nan 8.190 nan 0.000 0.424 116 M N 5.285 124.627 119.600 -0.429 0.000 2.395 116 M HA 0.717 5.197 4.480 -0.000 0.000 0.307 116 M C -2.435 173.847 176.300 -0.030 0.000 1.091 116 M CA -0.591 54.573 55.300 -0.226 0.000 0.919 116 M CB 2.162 34.679 32.600 -0.138 0.000 1.662 116 M HN 0.663 nan 8.290 nan 0.000 0.440 117 F N 6.476 126.351 119.950 -0.125 0.000 2.653 117 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 117 F C -1.894 173.901 175.800 -0.008 0.000 1.195 117 F CA -1.106 56.878 58.000 -0.028 0.000 0.993 117 F CB 1.219 40.284 39.000 0.108 0.000 1.259 117 F HN 0.476 nan 8.300 nan 0.000 0.478 118 I N 8.216 128.625 120.570 -0.268 0.000 2.621 118 I HA 0.271 4.440 4.170 -0.000 0.000 0.276 118 I C -2.486 173.366 176.117 -0.442 0.000 1.118 118 I CA -1.606 59.495 61.300 -0.332 0.000 1.159 118 I CB 1.102 38.983 38.000 -0.197 0.000 1.357 118 I HN 0.278 nan 8.210 nan 0.000 0.513 119 P HA 0.256 nan 4.420 nan 0.000 0.282 119 P C -0.216 176.969 177.300 -0.192 0.000 1.262 119 P CA -0.116 62.727 63.100 -0.428 0.000 0.773 119 P CB 1.463 32.855 31.700 -0.514 0.000 0.879 120 A N 4.491 127.240 122.820 -0.118 0.000 2.363 120 A HA 0.379 4.699 4.320 -0.000 0.000 0.270 120 A C 0.059 177.547 177.584 -0.160 0.000 1.121 120 A CA -0.117 51.901 52.037 -0.032 0.000 0.800 120 A CB 0.211 19.249 19.000 0.063 0.000 1.052 120 A HN 0.585 nan 8.150 nan 0.000 0.493 121 Q N 0.754 120.345 119.800 -0.347 0.000 2.389 121 Q HA 0.426 4.766 4.340 -0.000 0.000 0.277 121 Q C -0.826 174.927 176.000 -0.412 0.000 1.082 121 Q CA -0.792 54.787 55.803 -0.374 0.000 0.810 121 Q CB 2.815 31.301 28.738 -0.419 0.000 1.374 121 Q HN 0.771 nan 8.270 nan 0.000 0.422 122 R N 2.003 122.386 120.500 -0.196 0.000 2.294 122 R HA 0.490 4.830 4.340 -0.000 0.000 0.319 122 R C -1.530 174.761 176.300 -0.016 0.000 0.984 122 R CA -0.585 55.451 56.100 -0.106 0.000 0.861 122 R CB 0.773 31.045 30.300 -0.047 0.000 1.104 122 R HN 0.499 nan 8.270 nan 0.000 0.451 123 L N 2.493 123.769 121.223 0.088 0.000 2.346 123 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 123 L C -1.068 175.941 176.870 0.232 0.000 1.006 123 L CA -0.027 54.932 54.840 0.200 0.000 0.817 123 L CB 2.337 44.616 42.059 0.365 0.000 1.272 123 L HN 0.488 nan 8.230 nan 0.000 0.421 124 S N 5.061 120.878 115.700 0.195 0.000 2.437 124 S HA 0.767 5.237 4.470 -0.000 0.000 0.305 124 S C -0.821 173.933 174.600 0.257 0.000 1.109 124 S CA -0.366 57.942 58.200 0.180 0.000 1.099 124 S CB 0.459 63.707 63.200 0.079 0.000 1.004 124 S HN 0.506 nan 8.310 nan 0.000 0.475 125 F N 0.166 120.123 119.950 0.011 0.000 2.664 125 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 125 F C -0.887 174.913 175.800 0.001 0.000 1.108 125 F CA -1.670 56.329 58.000 -0.001 0.000 0.957 125 F CB 1.049 40.037 39.000 -0.019 0.000 1.365 125 F HN 0.255 nan 8.300 nan 0.000 0.475 126 M N 3.114 122.693 119.600 -0.035 0.000 2.220 126 M HA 0.369 4.849 4.480 -0.000 0.000 0.343 126 M C -0.938 175.213 176.300 -0.249 0.000 1.470 126 M CA -0.135 55.095 55.300 -0.117 0.000 1.161 126 M CB 0.534 33.147 32.600 0.020 0.000 1.737 126 M HN 0.693 nan 8.290 nan 0.000 0.464 127 c N 3.725 122.123 118.600 -0.337 0.000 2.716 127 c HA 0.343 4.913 4.570 -0.000 0.000 0.366 127 c C -1.148 172.855 174.090 -0.145 0.000 1.073 127 c CA -0.913 55.245 56.329 -0.285 0.000 1.260 127 c CB 1.417 43.574 42.510 -0.588 0.000 1.755 127 c HN 0.851 nan 8.230 nan 0.000 0.475 128 D N 6.652 127.013 120.400 -0.066 0.000 2.339 128 D HA 0.361 5.001 4.640 -0.000 0.000 0.241 128 D C -1.458 174.823 176.300 -0.032 0.000 1.183 128 D CA -1.652 52.322 54.000 -0.044 0.000 0.859 128 D CB 1.607 42.387 40.800 -0.032 0.000 1.067 128 D HN 0.540 nan 8.370 nan 0.000 0.484 129 P HA 0.073 nan 4.420 nan 0.000 0.256 129 P C -0.198 177.081 177.300 -0.034 0.000 1.384 129 P CA -0.237 62.862 63.100 -0.000 0.000 0.879 129 P CB -0.127 31.608 31.700 0.058 0.000 1.403 130 T N 0.449 114.978 114.554 -0.042 0.000 2.928 130 T HA 0.349 4.699 4.350 -0.000 0.000 0.305 130 T C 1.493 176.152 174.700 -0.070 0.000 1.035 130 T CA 1.222 63.299 62.100 -0.039 0.000 1.145 130 T CB 0.123 68.971 68.868 -0.032 0.000 0.963 130 T HN 0.344 nan 8.240 nan 0.000 0.545 131 G N 1.389 110.157 108.800 -0.053 0.000 2.175 131 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 131 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 131 G C 1.075 175.926 174.900 -0.082 0.000 0.982 131 G CA 0.517 45.577 45.100 -0.068 0.000 0.641 131 G HN 1.136 nan 8.290 nan 0.000 0.527 132 V N -0.394 119.478 119.914 -0.069 0.000 2.515 132 V HA 0.094 4.214 4.120 -0.000 0.000 0.250 132 V C 1.581 177.705 176.094 0.049 0.000 1.058 132 V CA 2.235 64.517 62.300 -0.030 0.000 1.064 132 V CB -0.259 31.616 31.823 0.088 0.000 0.675 132 V HN 0.538 nan 8.190 nan 0.000 0.461 133 D N 1.691 122.116 120.400 0.042 0.000 3.038 133 D HA 0.264 4.904 4.640 -0.000 0.000 0.243 133 D C 0.427 176.735 176.300 0.013 0.000 1.245 133 D CA 0.748 54.770 54.000 0.038 0.000 0.871 133 D CB -0.132 40.691 40.800 0.037 0.000 1.089 133 D HN 0.753 nan 8.370 nan 0.000 0.464 134 S N -1.938 113.763 115.700 0.002 0.000 2.656 134 S HA 0.313 4.783 4.470 -0.000 0.000 0.273 134 S C 0.594 175.187 174.600 -0.011 0.000 1.168 134 S CA -0.806 57.389 58.200 -0.008 0.000 0.817 134 S CB 1.833 65.022 63.200 -0.019 0.000 1.146 134 S HN -0.047 nan 8.310 nan 0.000 0.475 135 E N 0.300 120.492 120.200 -0.013 0.000 2.150 135 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 135 E C 1.436 178.024 176.600 -0.021 0.000 0.985 135 E CA 1.338 57.731 56.400 -0.012 0.000 0.814 135 E CB -0.056 29.638 29.700 -0.010 0.000 0.752 135 E HN 0.749 nan 8.360 nan 0.000 0.466 136 E N -0.411 119.770 120.200 -0.032 0.000 2.216 136 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 136 E C 0.896 177.452 176.600 -0.072 0.000 0.988 136 E CA 0.255 56.629 56.400 -0.044 0.000 0.834 136 E CB 0.240 29.914 29.700 -0.043 0.000 0.772 136 E HN 0.312 nan 8.360 nan 0.000 0.479 137 G N 1.025 109.773 108.800 -0.087 0.000 2.782 137 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.228 137 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.228 137 G C -0.404 174.344 174.900 -0.253 0.000 1.372 137 G CA -0.518 44.487 45.100 -0.159 0.000 0.862 137 G HN 0.446 nan 8.290 nan 0.000 0.547 138 A N -1.132 121.389 122.820 -0.499 0.000 2.299 138 A HA 0.983 5.303 4.320 -0.000 0.000 0.332 138 A C 0.241 177.466 177.584 -0.599 0.000 1.131 138 A CA 0.548 52.256 52.037 -0.549 0.000 0.844 138 A CB 1.689 20.299 19.000 -0.650 0.000 1.251 138 A HN 1.707 nan 8.150 nan 0.000 0.486 139 T N 0.141 114.514 114.554 -0.302 0.000 2.881 139 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 139 T C -1.014 173.708 174.700 0.038 0.000 1.000 139 T CA -0.219 61.819 62.100 -0.104 0.000 0.978 139 T CB 0.812 69.647 68.868 -0.055 0.000 0.997 139 T HN 0.760 nan 8.240 nan 0.000 0.443 140 c N 2.147 120.866 118.600 0.198 0.000 2.994 140 c HA 0.997 5.567 4.570 -0.000 0.000 0.305 140 c C -0.282 173.959 174.090 0.252 0.000 1.251 140 c CA -0.632 55.856 56.329 0.264 0.000 1.478 140 c CB 1.345 44.089 42.510 0.390 0.000 1.922 140 c HN 1.121 nan 8.230 nan 0.000 0.472 141 A N 0.917 123.882 122.820 0.241 0.000 2.539 141 A HA 0.935 5.255 4.320 -0.000 0.000 0.296 141 A C -1.482 176.143 177.584 0.068 0.000 1.073 141 A CA -0.516 51.582 52.037 0.101 0.000 0.700 141 A CB 1.709 20.739 19.000 0.051 0.000 1.296 141 A HN 1.614 nan 8.150 nan 0.000 0.405 142 V N 1.423 121.248 119.914 -0.147 0.000 2.891 142 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 142 V C -1.141 174.747 176.094 -0.344 0.000 1.171 142 V CA -0.739 61.392 62.300 -0.282 0.000 0.943 142 V CB 2.027 33.468 31.823 -0.637 0.000 1.037 142 V HN 0.956 nan 8.190 nan 0.000 0.427 143 K N 5.010 125.221 120.400 -0.315 0.000 2.098 143 K HA 0.654 4.974 4.320 -0.000 0.000 0.261 143 K C -1.500 174.639 176.600 -0.768 0.000 0.987 143 K CA -0.152 55.950 56.287 -0.308 0.000 0.916 143 K CB 1.434 33.892 32.500 -0.070 0.000 1.039 143 K HN 0.553 nan 8.250 nan 0.000 0.455 144 F N 0.060 119.780 119.950 -0.384 0.000 2.529 144 F HA 0.589 5.116 4.527 -0.000 0.000 0.320 144 F C 0.585 176.152 175.800 -0.388 0.000 1.118 144 F CA -0.462 57.309 58.000 -0.382 0.000 0.915 144 F CB 2.527 41.506 39.000 -0.035 0.000 1.161 144 F HN 0.646 nan 8.300 nan 0.000 0.445 145 G N 0.306 108.934 108.800 -0.288 0.000 2.550 145 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 145 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 145 G C -1.628 173.457 174.900 0.309 0.000 1.402 145 G CA -0.911 44.235 45.100 0.076 0.000 0.784 145 G HN 0.571 nan 8.290 nan 0.000 0.482 146 S N -0.328 115.590 115.700 0.362 0.000 2.533 146 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 146 S C 1.005 175.906 174.600 0.502 0.000 1.304 146 S CA -0.105 58.342 58.200 0.411 0.000 1.063 146 S CB 0.203 63.644 63.200 0.401 0.000 0.881 146 S HN 0.577 nan 8.310 nan 0.000 0.493 147 W N 4.804 126.270 121.300 0.277 0.000 2.418 147 W HA -0.021 4.639 4.660 -0.000 0.000 0.292 147 W C 1.197 177.771 176.519 0.091 0.000 1.213 147 W CA 1.562 59.021 57.345 0.190 0.000 1.283 147 W CB 0.041 29.578 29.460 0.128 0.000 1.119 147 W HN 0.717 nan 8.180 nan 0.000 0.542 148 V N -3.322 116.678 119.914 0.143 0.000 3.502 148 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 148 V C -0.505 175.500 176.094 -0.150 0.000 1.461 148 V CA -0.240 62.017 62.300 -0.073 0.000 1.029 148 V CB -0.939 30.826 31.823 -0.097 0.000 0.843 148 V HN -0.067 nan 8.190 nan 0.000 0.438 149 Y N 2.044 122.431 120.300 0.144 0.000 2.420 149 Y HA 0.752 5.302 4.550 -0.000 0.000 0.334 149 Y C 0.888 176.822 175.900 0.056 0.000 1.094 149 Y CA -0.105 58.059 58.100 0.107 0.000 1.126 149 Y CB 1.917 40.454 38.460 0.127 0.000 1.217 149 Y HN 0.281 nan 8.280 nan 0.000 0.462 150 S N -0.056 115.705 115.700 0.102 0.000 2.745 150 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 150 S C 1.300 175.772 174.600 -0.213 0.000 1.133 150 S CA -0.245 57.751 58.200 -0.339 0.000 0.998 150 S CB 1.225 63.988 63.200 -0.728 0.000 1.087 150 S HN 0.901 nan 8.310 nan 0.000 0.551 151 G N -0.422 108.137 108.800 -0.401 0.000 2.535 151 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 151 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 151 G C 0.850 175.717 174.900 -0.054 0.000 1.122 151 G CA 0.176 45.144 45.100 -0.220 0.000 0.769 151 G HN 0.704 nan 8.290 nan 0.000 0.549 152 F N -0.187 119.696 119.950 -0.113 0.000 2.558 152 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 152 F C 2.535 178.311 175.800 -0.039 0.000 1.119 152 F CA 0.499 58.464 58.000 -0.059 0.000 1.451 152 F CB 0.449 39.419 39.000 -0.049 0.000 1.091 152 F HN 0.207 nan 8.300 nan 0.000 0.563 153 E N -0.217 120.068 120.200 0.142 0.000 2.306 153 E HA 0.253 4.603 4.350 -0.000 0.000 0.201 153 E C 0.031 176.590 176.600 -0.068 0.000 0.874 153 E CA 0.439 56.856 56.400 0.030 0.000 0.972 153 E CB 0.896 30.651 29.700 0.090 0.000 0.957 153 E HN 0.114 nan 8.360 nan 0.000 0.492 154 I N 1.503 122.062 120.570 -0.018 0.000 2.468 154 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 154 I C -1.165 174.973 176.117 0.035 0.000 1.039 154 I CA -0.916 60.381 61.300 -0.005 0.000 1.074 154 I CB 1.832 39.847 38.000 0.026 0.000 1.228 154 I HN -0.067 nan 8.210 nan 0.000 0.436 155 D N 6.486 126.910 120.400 0.040 0.000 2.181 155 D HA 0.632 5.272 4.640 -0.000 0.000 0.248 155 D C -0.749 175.589 176.300 0.063 0.000 1.020 155 D CA -0.090 53.937 54.000 0.045 0.000 0.891 155 D CB 1.495 42.321 40.800 0.043 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.443 156 L N 2.030 123.292 121.223 0.065 0.000 2.331 156 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 156 L C 0.060 176.968 176.870 0.064 0.000 1.015 156 L CA -0.934 53.952 54.840 0.075 0.000 0.807 156 L CB 1.439 43.551 42.059 0.087 0.000 1.293 156 L HN 0.506 nan 8.230 nan 0.000 0.451 157 K N -0.878 119.560 120.400 0.063 0.000 2.736 157 K HA 0.481 4.801 4.320 -0.000 0.000 0.290 157 K C -1.392 175.236 176.600 0.047 0.000 1.033 157 K CA -0.822 55.496 56.287 0.052 0.000 0.852 157 K CB 1.687 34.215 32.500 0.046 0.000 1.494 157 K HN 0.632 nan 8.250 nan 0.000 0.378 158 T N -1.905 112.674 114.554 0.041 0.000 2.942 158 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 158 T C -0.203 174.512 174.700 0.025 0.000 1.044 158 T CA -0.556 61.564 62.100 0.034 0.000 1.023 158 T CB 1.543 70.438 68.868 0.045 0.000 1.123 158 T HN 0.509 nan 8.240 nan 0.000 0.512 159 D N 0.096 120.507 120.400 0.018 0.000 2.327 159 D HA 0.188 4.828 4.640 -0.000 0.000 0.205 159 D C 0.610 176.919 176.300 0.015 0.000 0.989 159 D CA 0.839 54.848 54.000 0.014 0.000 0.873 159 D CB 0.701 41.505 40.800 0.008 0.000 0.955 159 D HN 0.701 nan 8.370 nan 0.000 0.515 160 T N -0.329 114.237 114.554 0.020 0.000 2.894 160 T HA 0.206 4.556 4.350 -0.000 0.000 0.309 160 T C -0.894 173.822 174.700 0.025 0.000 1.208 160 T CA -0.723 61.389 62.100 0.020 0.000 1.016 160 T CB 1.753 70.632 68.868 0.019 0.000 1.192 160 T HN -0.156 nan 8.240 nan 0.000 0.491 161 D N 1.806 122.219 120.400 0.022 0.000 2.340 161 D HA 0.092 4.731 4.640 -0.000 0.000 0.217 161 D C 0.004 176.314 176.300 0.017 0.000 1.081 161 D CA 0.024 54.037 54.000 0.022 0.000 0.842 161 D CB 0.316 41.127 40.800 0.017 0.000 0.934 161 D HN 0.319 nan 8.370 nan 0.000 0.511 162 Q N 1.080 120.890 119.800 0.018 0.000 2.347 162 Q HA 0.309 4.649 4.340 -0.000 0.000 0.262 162 Q C -0.204 175.809 176.000 0.021 0.000 0.980 162 Q CA -0.762 55.048 55.803 0.013 0.000 0.867 162 Q CB 2.489 31.234 28.738 0.011 0.000 1.242 162 Q HN 0.015 nan 8.270 nan 0.000 0.453 163 V N 2.383 122.307 119.914 0.016 0.000 2.763 163 V HA -0.078 4.042 4.120 -0.000 0.000 0.306 163 V C 0.665 176.777 176.094 0.029 0.000 1.059 163 V CA 0.075 62.393 62.300 0.030 0.000 1.138 163 V CB 0.581 32.402 31.823 -0.003 0.000 0.940 163 V HN 0.635 nan 8.190 nan 0.000 0.489 164 D N 3.873 124.301 120.400 0.046 0.000 2.371 164 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 164 D C 0.373 176.702 176.300 0.049 0.000 1.193 164 D CA 0.166 54.193 54.000 0.045 0.000 0.881 164 D CB 0.924 41.756 40.800 0.054 0.000 1.143 164 D HN 0.464 nan 8.370 nan 0.000 0.473 165 L N 2.835 124.087 121.223 0.048 0.000 2.857 165 L HA 0.057 4.397 4.340 -0.000 0.000 0.249 165 L C 1.940 178.871 176.870 0.101 0.000 1.172 165 L CA -0.169 54.716 54.840 0.075 0.000 0.980 165 L CB 0.123 42.192 42.059 0.016 0.000 1.299 165 L HN 0.298 nan 8.230 nan 0.000 0.535 166 S N -1.917 113.831 115.700 0.080 0.000 2.515 166 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 166 S C 1.370 176.026 174.600 0.093 0.000 0.987 166 S CA 0.614 58.861 58.200 0.079 0.000 0.936 166 S CB -0.040 63.199 63.200 0.064 0.000 0.766 166 S HN 0.311 nan 8.310 nan 0.000 0.528 167 S N -0.055 115.704 115.700 0.099 0.000 2.663 167 S HA 0.309 4.778 4.470 -0.000 0.000 0.243 167 S C -0.305 174.351 174.600 0.093 0.000 1.009 167 S CA -0.738 57.515 58.200 0.088 0.000 0.988 167 S CB -0.203 63.037 63.200 0.067 0.000 0.896 167 S HN 0.620 nan 8.310 nan 0.000 0.502 168 Y N 2.872 123.191 120.300 0.031 0.000 2.526 168 Y HA 0.153 4.703 4.550 -0.000 0.000 0.330 168 Y C 0.144 176.113 175.900 0.114 0.000 1.156 168 Y CA -0.725 57.407 58.100 0.054 0.000 1.419 168 Y CB 0.133 38.616 38.460 0.039 0.000 1.250 168 Y HN 0.316 nan 8.280 nan 0.000 0.540 169 Y N 6.235 126.172 120.300 -0.605 0.000 2.745 169 Y HA 0.188 4.738 4.550 -0.000 0.000 0.335 169 Y C 0.808 176.628 175.900 -0.134 0.000 1.212 169 Y CA -0.358 57.536 58.100 -0.343 0.000 1.535 169 Y CB 0.538 38.767 38.460 -0.385 0.000 1.220 169 Y HN 0.770 nan 8.280 nan 0.000 0.531 170 A N 3.524 126.185 122.820 -0.265 0.000 2.119 170 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 170 A C 1.435 178.783 177.584 -0.394 0.000 1.152 170 A CA 1.138 53.059 52.037 -0.194 0.000 0.708 170 A CB -0.230 18.726 19.000 -0.074 0.000 0.805 170 A HN 0.612 nan 8.150 nan 0.000 0.460 171 S N -0.036 115.085 115.700 -0.966 0.000 2.562 171 S HA 0.240 4.709 4.470 -0.000 0.000 0.246 171 S C 0.395 174.556 174.600 -0.732 0.000 1.056 171 S CA -0.127 57.640 58.200 -0.722 0.000 1.042 171 S CB 0.017 62.925 63.200 -0.488 0.000 0.822 171 S HN 0.434 nan 8.310 nan 0.000 0.465 172 S N 1.692 117.037 115.700 -0.592 0.000 2.579 172 S HA 0.176 4.646 4.470 -0.000 0.000 0.275 172 S C 1.417 176.002 174.600 -0.025 0.000 1.345 172 S CA -0.379 57.779 58.200 -0.071 0.000 1.031 172 S CB 0.458 63.730 63.200 0.121 0.000 0.892 172 S HN 0.198 nan 8.310 nan 0.000 0.529 173 K N 1.981 122.365 120.400 -0.026 0.000 2.147 173 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 173 K C -0.227 176.124 176.600 -0.415 0.000 1.049 173 K CA 1.320 57.443 56.287 -0.275 0.000 0.936 173 K CB -0.279 31.952 32.500 -0.448 0.000 0.722 173 K HN 0.661 nan 8.250 nan 0.000 0.446 174 Y N 0.497 120.887 120.300 0.150 0.000 2.377 174 Y HA 0.270 4.820 4.550 -0.000 0.000 0.339 174 Y C 0.315 176.341 175.900 0.210 0.000 1.011 174 Y CA -0.937 57.276 58.100 0.188 0.000 1.093 174 Y CB 1.643 40.215 38.460 0.187 0.000 1.201 174 Y HN -0.101 nan 8.280 nan 0.000 0.455 175 E N 3.115 123.485 120.200 0.283 0.000 2.242 175 E HA 0.406 4.755 4.350 -0.000 0.000 0.275 175 E C -1.157 175.484 176.600 0.068 0.000 1.002 175 E CA -0.709 55.770 56.400 0.133 0.000 0.841 175 E CB 0.883 30.634 29.700 0.086 0.000 1.109 175 E HN 0.467 nan 8.360 nan 0.000 0.394 176 I N 6.162 126.650 120.570 -0.138 0.000 2.312 176 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 176 I C 1.013 177.091 176.117 -0.066 0.000 1.008 176 I CA 0.021 61.228 61.300 -0.154 0.000 1.226 176 I CB 1.007 38.755 38.000 -0.419 0.000 1.371 176 I HN 0.748 nan 8.210 nan 0.000 0.468 177 L N 4.331 125.554 121.223 -0.001 0.000 2.162 177 L HA 0.044 4.383 4.340 -0.000 0.000 0.205 177 L C 0.735 177.596 176.870 -0.016 0.000 1.086 177 L CA 0.680 55.516 54.840 -0.007 0.000 0.778 177 L CB -0.153 41.906 42.059 0.001 0.000 0.928 177 L HN 0.794 nan 8.230 nan 0.000 0.446 178 S N -1.360 114.334 115.700 -0.009 0.000 2.578 178 S HA 0.758 5.228 4.470 -0.000 0.000 0.272 178 S C -1.128 173.465 174.600 -0.011 0.000 1.145 178 S CA -0.443 57.748 58.200 -0.015 0.000 0.835 178 S CB 2.236 65.431 63.200 -0.009 0.000 1.104 178 S HN 0.094 nan 8.310 nan 0.000 0.458 179 A N 1.489 124.294 122.820 -0.025 0.000 2.429 179 A HA 0.863 5.183 4.320 -0.000 0.000 0.289 179 A C -0.211 177.353 177.584 -0.033 0.000 1.043 179 A CA -0.223 51.793 52.037 -0.034 0.000 0.722 179 A CB 1.148 20.116 19.000 -0.054 0.000 1.243 179 A HN 1.858 nan 8.150 nan 0.000 0.415 180 T N -0.210 114.320 114.554 -0.039 0.000 2.916 180 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 180 T C -0.811 173.860 174.700 -0.048 0.000 1.055 180 T CA -0.622 61.461 62.100 -0.029 0.000 1.009 180 T CB 1.725 70.585 68.868 -0.014 0.000 1.118 180 T HN 1.003 nan 8.240 nan 0.000 0.497 181 Q N 1.023 120.812 119.800 -0.018 0.000 2.414 181 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 181 Q C -1.493 174.522 176.000 0.024 0.000 0.974 181 Q CA -0.798 55.000 55.803 -0.007 0.000 0.723 181 Q CB 1.295 30.066 28.738 0.056 0.000 1.281 181 Q HN 0.624 nan 8.270 nan 0.000 0.470 182 T N 2.069 116.635 114.554 0.019 0.000 2.829 182 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 182 T C -0.448 174.277 174.700 0.041 0.000 0.999 182 T CA -0.734 61.383 62.100 0.028 0.000 0.983 182 T CB 1.729 70.607 68.868 0.018 0.000 0.968 182 T HN 0.458 nan 8.240 nan 0.000 0.446 183 R N 2.430 122.956 120.500 0.044 0.000 2.491 183 R HA 0.194 4.534 4.340 -0.000 0.000 0.283 183 R C -0.497 175.827 176.300 0.040 0.000 1.072 183 R CA 0.142 56.272 56.100 0.048 0.000 1.048 183 R CB 0.432 30.758 30.300 0.045 0.000 0.983 183 R HN 0.667 nan 8.270 nan 0.000 0.450 184 Q N 2.226 122.053 119.800 0.044 0.000 2.423 184 Q HA 0.456 4.796 4.340 -0.000 0.000 0.278 184 Q C -1.224 174.793 176.000 0.027 0.000 1.097 184 Q CA -1.053 54.771 55.803 0.034 0.000 0.809 184 Q CB 2.904 31.665 28.738 0.038 0.000 1.391 184 Q HN 0.349 nan 8.270 nan 0.000 0.428 185 V N 0.909 120.829 119.914 0.010 0.000 2.864 185 V HA 0.524 4.644 4.120 -0.000 0.000 0.314 185 V C -0.580 175.490 176.094 -0.042 0.000 1.073 185 V CA -0.753 61.535 62.300 -0.019 0.000 0.956 185 V CB 2.031 33.845 31.823 -0.015 0.000 1.023 185 V HN 0.694 nan 8.190 nan 0.000 0.435 186 Q N 0.550 120.279 119.800 -0.118 0.000 2.377 186 Q HA 0.546 4.886 4.340 -0.000 0.000 0.279 186 Q C -1.901 173.900 176.000 -0.332 0.000 1.049 186 Q CA -0.767 54.919 55.803 -0.194 0.000 0.825 186 Q CB 3.077 31.644 28.738 -0.285 0.000 1.401 186 Q HN 0.902 nan 8.270 nan 0.000 0.404 187 H N -0.099 118.826 119.070 -0.242 0.000 2.679 187 H HA 0.474 5.030 4.556 -0.000 0.000 0.367 187 H C -1.410 173.701 175.328 -0.362 0.000 1.162 187 H CA -0.238 55.698 56.048 -0.187 0.000 1.181 187 H CB 1.186 30.907 29.762 -0.069 0.000 1.693 187 H HN 0.397 nan 8.280 nan 0.000 0.538 188 Y N -0.203 120.154 120.300 0.096 0.000 2.419 188 Y HA 0.103 4.653 4.550 -0.000 0.000 0.328 188 Y C 1.739 177.658 175.900 0.031 0.000 1.162 188 Y CA -0.323 57.770 58.100 -0.013 0.000 1.174 188 Y CB 1.831 40.203 38.460 -0.145 0.000 1.228 188 Y HN 0.742 nan 8.280 nan 0.000 0.473 189 S N 0.227 116.033 115.700 0.177 0.000 2.407 189 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 189 S C 1.739 176.390 174.600 0.086 0.000 1.036 189 S CA 2.080 60.338 58.200 0.096 0.000 1.013 189 S CB -0.731 62.507 63.200 0.064 0.000 0.820 189 S HN 0.885 nan 8.310 nan 0.000 0.476 190 C N -0.402 118.956 119.300 0.097 0.000 2.512 190 C HA 0.568 5.028 4.460 -0.000 0.000 0.276 190 C C 1.014 176.058 174.990 0.090 0.000 1.368 190 C CA -1.037 58.020 59.018 0.066 0.000 1.755 190 C CB -1.685 26.072 27.740 0.029 0.000 2.008 190 C HN 0.589 nan 8.230 nan 0.000 0.511 191 C N 1.363 120.749 119.300 0.142 0.000 2.698 191 C HA 0.519 4.979 4.460 -0.000 0.000 0.309 191 C C -1.122 173.993 174.990 0.210 0.000 1.186 191 C CA -0.595 58.524 59.018 0.169 0.000 1.474 191 C CB 1.776 29.636 27.740 0.199 0.000 2.020 191 C HN 0.315 nan 8.230 nan 0.000 0.474 192 P HA -0.058 nan 4.420 nan 0.000 0.222 192 P C 0.241 177.666 177.300 0.208 0.000 1.153 192 P CA 1.253 64.479 63.100 0.209 0.000 0.798 192 P CB 0.118 31.947 31.700 0.214 0.000 0.796 193 E N 2.284 122.523 120.200 0.066 0.000 2.354 193 E HA 0.220 4.570 4.350 -0.000 0.000 0.269 193 E C -2.456 173.819 176.600 -0.541 0.000 1.036 193 E CA -2.581 53.538 56.400 -0.468 0.000 0.876 193 E CB 0.029 29.425 29.700 -0.506 0.000 1.009 193 E HN 0.177 nan 8.360 nan 0.000 0.416 194 P HA 0.180 nan 4.420 nan 0.000 0.277 194 P C -1.254 175.599 177.300 -0.745 0.000 1.240 194 P CA -0.285 62.295 63.100 -0.868 0.000 0.798 194 P CB 0.276 31.618 31.700 -0.598 0.000 0.979 195 Y N 1.176 121.243 120.300 -0.388 0.000 2.338 195 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 195 Y C 0.336 176.176 175.900 -0.100 0.000 0.968 195 Y CA -0.839 57.161 58.100 -0.167 0.000 1.123 195 Y CB 1.507 39.914 38.460 -0.087 0.000 1.165 195 Y HN 0.108 nan 8.280 nan 0.000 0.452 196 I N 3.213 123.832 120.570 0.083 0.000 2.562 196 I HA 0.469 4.639 4.170 -0.000 0.000 0.301 196 I C -0.484 175.730 176.117 0.162 0.000 1.003 196 I CA -1.067 60.281 61.300 0.080 0.000 1.127 196 I CB 1.405 39.431 38.000 0.042 0.000 1.304 196 I HN 0.730 nan 8.210 nan 0.000 0.446 197 D N 2.966 123.446 120.400 0.134 0.000 2.626 197 D HA 0.638 5.278 4.640 -0.000 0.000 0.278 197 D C -1.417 174.943 176.300 0.101 0.000 1.211 197 D CA -0.620 53.458 54.000 0.130 0.000 0.903 197 D CB 1.932 42.825 40.800 0.155 0.000 1.408 197 D HN 0.136 nan 8.370 nan 0.000 0.454 198 V N 0.694 120.677 119.914 0.115 0.000 2.487 198 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 198 V C -0.692 175.474 176.094 0.119 0.000 1.028 198 V CA -0.861 61.515 62.300 0.127 0.000 0.860 198 V CB 1.362 33.291 31.823 0.177 0.000 0.991 198 V HN 0.674 nan 8.190 nan 0.000 0.427 199 N N 4.227 122.960 118.700 0.055 0.000 2.457 199 N HA 0.382 5.122 4.740 -0.000 0.000 0.250 199 N C -1.111 174.371 175.510 -0.046 0.000 0.982 199 N CA -0.652 52.403 53.050 0.010 0.000 0.941 199 N CB 1.459 39.952 38.487 0.010 0.000 1.120 199 N HN 0.562 nan 8.380 nan 0.000 0.505 200 L N 5.525 126.682 121.223 -0.110 0.000 2.261 200 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 200 L C -1.284 175.493 176.870 -0.154 0.000 1.059 200 L CA -0.355 54.344 54.840 -0.234 0.000 0.816 200 L CB 1.014 42.784 42.059 -0.482 0.000 1.191 200 L HN 0.194 nan 8.230 nan 0.000 0.431 201 V N 6.310 126.168 119.914 -0.093 0.000 2.350 201 V HA 0.493 4.613 4.120 -0.000 0.000 0.285 201 V C -0.230 175.865 176.094 0.002 0.000 1.014 201 V CA -0.622 61.664 62.300 -0.023 0.000 0.831 201 V CB 1.584 33.404 31.823 -0.005 0.000 1.000 201 V HN 0.533 nan 8.190 nan 0.000 0.433 202 V N 4.446 124.401 119.914 0.069 0.000 2.513 202 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 202 V C -0.213 176.030 176.094 0.249 0.000 1.035 202 V CA -0.884 61.493 62.300 0.129 0.000 0.889 202 V CB 2.068 33.964 31.823 0.121 0.000 0.988 202 V HN 0.828 nan 8.190 nan 0.000 0.440 203 K N 4.728 125.249 120.400 0.202 0.000 2.376 203 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 203 K C -1.220 175.499 176.600 0.198 0.000 0.939 203 K CA -0.396 55.961 56.287 0.116 0.000 0.809 203 K CB 1.183 33.693 32.500 0.017 0.000 1.121 203 K HN 0.560 nan 8.250 nan 0.000 0.425 204 F N 0.738 120.682 119.950 -0.010 0.000 2.668 204 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 204 F C -1.049 174.786 175.800 0.059 0.000 1.117 204 F CA -1.217 56.792 58.000 0.015 0.000 0.951 204 F CB 1.306 40.315 39.000 0.014 0.000 1.323 204 F HN 0.476 nan 8.300 nan 0.000 0.451 205 R N -0.341 120.312 120.500 0.253 0.000 2.799 205 R HA 0.513 4.853 4.340 -0.000 0.000 0.270 205 R C -1.615 174.883 176.300 0.330 0.000 1.010 205 R CA -1.142 55.083 56.100 0.208 0.000 0.916 205 R CB 1.627 31.969 30.300 0.070 0.000 1.228 205 R HN 0.699 nan 8.270 nan 0.000 0.469 206 E N 1.697 122.047 120.200 0.249 0.000 2.480 206 E HA -0.041 4.309 4.350 -0.000 0.000 0.258 206 E C -0.438 176.181 176.600 0.031 0.000 0.984 206 E CA 0.080 56.526 56.400 0.077 0.000 0.930 206 E CB 0.702 30.415 29.700 0.022 0.000 0.936 206 E HN 0.234 nan 8.360 nan 0.000 0.466 207 R N 3.851 124.341 120.500 -0.016 0.000 2.458 207 R HA -0.013 4.327 4.340 -0.000 0.000 0.303 207 R C -0.087 176.200 176.300 -0.021 0.000 1.013 207 R CA 0.135 56.232 56.100 -0.006 0.000 1.026 207 R CB 0.322 30.610 30.300 -0.021 0.000 0.948 207 R HN 0.424 nan 8.270 nan 0.000 0.417 208 R N 2.511 123.007 120.500 -0.007 0.000 2.560 208 R HA 0.268 4.608 4.340 -0.000 0.000 0.270 208 R C 0.237 176.528 176.300 -0.015 0.000 1.074 208 R CA -0.332 55.763 56.100 -0.009 0.000 1.140 208 R CB 0.929 31.228 30.300 -0.002 0.000 1.073 208 R HN 0.636 nan 8.270 nan 0.000 0.527 209 A N 0.000 122.811 122.820 -0.014 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 209 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486