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 3d03_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLLAHISDTH FRSRGEKLYG FIDVNAANAD VVSQLNALRE RPDAVVVSGD DATA SEQUENCE IVNCGRPEEY QVARQILGSL NYPLYLIPGN HDDKALFLEY LQPLCPQLGS DATA SEQUENCE DANNMRCAVD DFATRLLFID SSRAGTSKGW LTDETISWLE AQLFEGGDKP DATA SEQUENCE ATIFMHHPPL PLGNAQMDPI ACENGHRLLA LVERFPSLTR IFCGHNHSLT DATA SEQUENCE MTQYRQALIS TLPGTVHQVP YCHADTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.092 176.300 -0.347 0.000 1.140 1 M CA 0.000 55.066 55.300 -0.390 0.000 0.988 1 M CB 0.000 32.151 32.600 -0.749 0.000 1.302 2 L N 5.755 126.795 121.223 -0.305 0.000 2.372 2 L HA 0.707 5.047 4.340 -0.000 0.000 0.274 2 L C -2.130 174.587 176.870 -0.254 0.000 0.988 2 L CA -0.355 54.340 54.840 -0.242 0.000 0.833 2 L CB 1.656 43.641 42.059 -0.123 0.000 1.236 2 L HN 0.681 nan 8.230 nan 0.000 0.410 3 L N 4.641 125.713 121.223 -0.253 0.000 2.329 3 L HA 0.804 5.144 4.340 -0.000 0.000 0.279 3 L C 0.115 176.879 176.870 -0.176 0.000 1.014 3 L CA -0.644 54.106 54.840 -0.150 0.000 0.814 3 L CB 1.524 43.583 42.059 0.000 0.000 1.257 3 L HN 0.740 nan 8.230 nan 0.000 0.424 4 A N 2.259 124.960 122.820 -0.198 0.000 2.274 4 A HA 0.546 4.865 4.320 -0.000 0.000 0.309 4 A C -0.965 176.585 177.584 -0.057 0.000 1.226 4 A CA -0.226 51.679 52.037 -0.221 0.000 0.853 4 A CB -0.045 18.768 19.000 -0.311 0.000 1.146 4 A HN 0.712 nan 8.150 nan 0.000 0.518 5 H N 3.336 122.298 119.070 -0.179 0.000 2.708 5 H HA 0.598 5.154 4.556 0.000 0.000 0.320 5 H C -0.719 174.577 175.328 -0.054 0.000 0.991 5 H CA -1.160 54.860 56.048 -0.046 0.000 1.243 5 H CB 0.559 30.371 29.762 0.082 0.000 1.446 5 H HN 0.699 nan 8.280 nan 0.000 0.502 6 I N 1.249 121.961 120.570 0.236 0.000 3.023 6 I HA 0.792 4.962 4.170 -0.000 0.000 0.312 6 I C -0.653 175.542 176.117 0.129 0.000 1.056 6 I CA -0.935 60.405 61.300 0.066 0.000 1.033 6 I CB 2.221 40.236 38.000 0.025 0.000 1.233 6 I HN 0.464 nan 8.210 nan 0.000 0.462 7 S N 0.826 116.538 115.700 0.020 0.000 2.565 7 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 7 S C -1.466 173.100 174.600 -0.056 0.000 1.153 7 S CA -0.414 57.812 58.200 0.044 0.000 0.835 7 S CB 1.163 64.381 63.200 0.030 0.000 1.122 7 S HN 0.931 nan 8.310 nan 0.000 0.462 8 D N 1.253 121.643 120.400 -0.017 0.000 2.803 8 D HA -0.138 4.502 4.640 -0.000 0.000 0.233 8 D C 1.156 177.440 176.300 -0.026 0.000 1.182 8 D CA 1.297 55.261 54.000 -0.060 0.000 0.726 8 D CB -0.986 39.608 40.800 -0.342 0.000 0.987 8 D HN 0.629 nan 8.370 nan 0.000 0.412 9 T N -3.515 110.971 114.554 -0.113 0.000 2.951 9 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 9 T C 0.962 175.490 174.700 -0.287 0.000 1.073 9 T CA 0.922 62.851 62.100 -0.285 0.000 1.134 9 T CB -0.066 68.523 68.868 -0.465 0.000 0.884 9 T HN 0.605 nan 8.240 nan 0.000 0.479 10 H N 0.848 119.784 119.070 -0.222 0.000 2.655 10 H HA -0.124 4.432 4.556 0.000 0.000 0.313 10 H C -0.732 174.465 175.328 -0.218 0.000 1.141 10 H CA 0.483 56.424 56.048 -0.177 0.000 1.138 10 H CB -2.285 27.415 29.762 -0.103 0.000 1.446 10 H HN 0.433 nan 8.280 nan 0.000 0.415 11 F N 0.673 120.569 119.950 -0.090 0.000 2.629 11 F HA 0.035 4.562 4.527 -0.000 0.000 0.369 11 F C 1.580 177.294 175.800 -0.145 0.000 1.125 11 F CA 0.889 58.817 58.000 -0.119 0.000 1.330 11 F CB 0.429 39.338 39.000 -0.150 0.000 1.071 11 F HN 0.038 nan 8.300 nan 0.000 0.595 12 R N 0.735 121.286 120.500 0.085 0.000 2.875 12 R HA 0.435 4.775 4.340 -0.000 0.000 0.251 12 R C -0.194 176.102 176.300 -0.008 0.000 1.123 12 R CA -0.794 55.302 56.100 -0.007 0.000 1.064 12 R CB 1.555 31.822 30.300 -0.055 0.000 1.205 12 R HN 0.724 nan 8.270 nan 0.000 0.503 13 S N 0.188 115.867 115.700 -0.035 0.000 2.596 13 S HA 0.155 4.625 4.470 -0.000 0.000 0.260 13 S C 0.426 175.013 174.600 -0.023 0.000 1.336 13 S CA -0.543 57.633 58.200 -0.040 0.000 0.993 13 S CB 0.739 63.918 63.200 -0.035 0.000 0.923 13 S HN 0.503 nan 8.310 nan 0.000 0.567 14 R N 0.091 120.576 120.500 -0.025 0.000 2.538 14 R HA 0.328 4.668 4.340 -0.000 0.000 0.282 14 R C 1.598 177.894 176.300 -0.006 0.000 1.009 14 R CA 1.299 57.390 56.100 -0.015 0.000 1.063 14 R CB -0.766 29.524 30.300 -0.016 0.000 0.945 14 R HN 1.284 nan 8.270 nan 0.000 0.414 15 G N 2.599 111.399 108.800 -0.001 0.000 2.196 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 15 G C -0.221 174.679 174.900 -0.000 0.000 0.975 15 G CA 0.590 45.692 45.100 0.002 0.000 0.648 15 G HN 0.610 nan 8.290 nan 0.000 0.538 16 E N 0.348 120.543 120.200 -0.008 0.000 2.248 16 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 16 E C 0.299 176.877 176.600 -0.038 0.000 1.008 16 E CA -0.328 56.062 56.400 -0.017 0.000 0.856 16 E CB 1.220 30.908 29.700 -0.021 0.000 1.120 16 E HN 0.437 nan 8.360 nan 0.000 0.397 17 K N 0.862 121.229 120.400 -0.054 0.000 2.208 17 K HA 0.403 4.723 4.320 -0.000 0.000 0.247 17 K C -0.152 176.324 176.600 -0.206 0.000 0.953 17 K CA -0.913 55.307 56.287 -0.112 0.000 0.837 17 K CB 1.834 34.292 32.500 -0.070 0.000 1.131 17 K HN 0.273 nan 8.250 nan 0.000 0.431 18 L N 4.364 125.359 121.223 -0.381 0.000 2.462 18 L HA -0.017 4.323 4.340 -0.000 0.000 0.272 18 L C -0.446 175.980 176.870 -0.741 0.000 1.166 18 L CA 0.439 54.864 54.840 -0.692 0.000 0.880 18 L CB -0.288 41.175 42.059 -0.994 0.000 1.142 18 L HN 0.764 nan 8.230 nan 0.000 0.473 19 Y N 2.740 122.879 120.300 -0.268 0.000 4.538 19 Y HA -0.267 4.283 4.550 0.000 0.000 0.225 19 Y C 1.456 177.385 175.900 0.048 0.000 1.074 19 Y CA 0.980 58.998 58.100 -0.137 0.000 1.942 19 Y CB -2.352 35.988 38.460 -0.200 0.000 1.618 19 Y HN 0.875 nan 8.280 nan 0.000 0.642 20 G N -1.045 107.806 108.800 0.084 0.000 2.199 20 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 20 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 20 G C 0.480 175.520 174.900 0.234 0.000 0.982 20 G CA 0.464 45.660 45.100 0.161 0.000 0.632 20 G HN 1.146 nan 8.290 nan 0.000 0.529 21 F N -1.368 118.606 119.950 0.040 0.000 2.964 21 F HA 0.572 5.099 4.527 0.000 0.000 0.371 21 F C 0.304 176.114 175.800 0.017 0.000 1.026 21 F CA -1.146 56.878 58.000 0.039 0.000 1.106 21 F CB 0.331 39.375 39.000 0.073 0.000 1.135 21 F HN 0.073 nan 8.300 nan 0.000 0.557 22 I N 3.272 123.516 120.570 -0.543 0.000 2.297 22 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 22 I C -0.208 175.761 176.117 -0.246 0.000 1.033 22 I CA -0.402 60.664 61.300 -0.390 0.000 1.253 22 I CB 0.619 38.268 38.000 -0.584 0.000 1.396 22 I HN 0.016 nan 8.210 nan 0.000 0.476 23 D N 6.894 127.230 120.400 -0.108 0.000 2.600 23 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 23 D C 1.374 177.625 176.300 -0.082 0.000 1.119 23 D CA -0.094 53.862 54.000 -0.073 0.000 1.051 23 D CB 0.624 41.416 40.800 -0.015 0.000 1.106 23 D HN 0.434 nan 8.370 nan 0.000 0.491 24 V N 1.374 121.202 119.914 -0.143 0.000 2.332 24 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 24 V C 1.862 177.893 176.094 -0.105 0.000 1.055 24 V CA 1.219 63.424 62.300 -0.158 0.000 1.038 24 V CB -0.573 31.115 31.823 -0.226 0.000 0.651 24 V HN 0.241 nan 8.190 nan 0.000 0.450 25 N N 1.751 120.446 118.700 -0.009 0.000 2.084 25 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 25 N C 1.974 177.546 175.510 0.104 0.000 1.030 25 N CA 2.156 55.285 53.050 0.132 0.000 0.849 25 N CB -0.804 37.765 38.487 0.136 0.000 1.012 25 N HN 0.630 nan 8.380 nan 0.000 0.423 26 A N 0.944 123.793 122.820 0.048 0.000 1.873 26 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 26 A C 2.363 179.975 177.584 0.046 0.000 1.186 26 A CA 1.934 53.999 52.037 0.047 0.000 0.616 26 A CB -0.985 18.034 19.000 0.032 0.000 0.823 26 A HN 0.308 nan 8.150 nan 0.000 0.442 27 A N 0.324 123.155 122.820 0.018 0.000 1.908 27 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 27 A C 1.897 179.487 177.584 0.011 0.000 1.181 27 A CA 1.946 53.992 52.037 0.015 0.000 0.627 27 A CB -0.925 18.067 19.000 -0.013 0.000 0.818 27 A HN 0.723 nan 8.150 nan 0.000 0.445 28 N N -0.169 118.520 118.700 -0.019 0.000 2.188 28 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 28 N C 1.882 177.460 175.510 0.114 0.000 1.018 28 N CA 0.948 53.996 53.050 -0.003 0.000 0.858 28 N CB -0.231 38.148 38.487 -0.180 0.000 0.989 28 N HN 0.499 nan 8.380 nan 0.000 0.426 29 A N 0.898 123.798 122.820 0.133 0.000 1.930 29 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 29 A C 1.927 179.565 177.584 0.089 0.000 1.175 29 A CA 1.444 53.550 52.037 0.115 0.000 0.627 29 A CB -0.386 18.672 19.000 0.095 0.000 0.815 29 A HN 0.246 nan 8.150 nan 0.000 0.443 30 D N 0.107 120.559 120.400 0.086 0.000 2.084 30 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 30 D C 1.974 178.332 176.300 0.097 0.000 0.990 30 D CA 1.704 55.765 54.000 0.102 0.000 0.826 30 D CB -0.333 40.549 40.800 0.138 0.000 0.971 30 D HN 0.152 nan 8.370 nan 0.000 0.453 31 V N 0.484 120.441 119.914 0.072 0.000 2.282 31 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 31 V C 2.863 179.001 176.094 0.073 0.000 1.057 31 V CA 1.572 63.907 62.300 0.058 0.000 1.032 31 V CB -0.580 31.260 31.823 0.029 0.000 0.645 31 V HN 0.121 nan 8.190 nan 0.000 0.447 32 V N -0.555 119.412 119.914 0.088 0.000 2.343 32 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 32 V C 2.558 178.710 176.094 0.096 0.000 1.051 32 V CA 2.385 64.744 62.300 0.098 0.000 1.036 32 V CB -0.535 31.352 31.823 0.106 0.000 0.654 32 V HN 0.551 nan 8.190 nan 0.000 0.451 33 S N -1.054 114.696 115.700 0.084 0.000 2.383 33 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 33 S C 1.967 176.619 174.600 0.086 0.000 1.026 33 S CA 1.276 59.522 58.200 0.076 0.000 0.981 33 S CB -0.217 63.019 63.200 0.061 0.000 0.818 33 S HN 0.650 nan 8.310 nan 0.000 0.472 34 Q N 0.583 120.441 119.800 0.096 0.000 2.061 34 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 34 Q C 2.178 178.235 176.000 0.095 0.000 0.984 34 Q CA 1.209 57.074 55.803 0.103 0.000 0.846 34 Q CB -0.370 28.434 28.738 0.110 0.000 0.902 34 Q HN 0.472 nan 8.270 nan 0.000 0.421 35 L N 0.791 122.064 121.223 0.084 0.000 2.046 35 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 35 L C 1.886 178.891 176.870 0.225 0.000 1.077 35 L CA 0.767 55.647 54.840 0.067 0.000 0.747 35 L CB -0.474 41.594 42.059 0.015 0.000 0.896 35 L HN 0.255 nan 8.230 nan 0.000 0.432 36 N N 0.218 119.056 118.700 0.230 0.000 2.364 36 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 36 N C 1.490 177.067 175.510 0.113 0.000 1.022 36 N CA 1.317 54.477 53.050 0.182 0.000 0.883 36 N CB -0.113 38.421 38.487 0.078 0.000 0.965 36 N HN 0.302 nan 8.380 nan 0.000 0.438 37 A N -0.035 122.845 122.820 0.101 0.000 2.308 37 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 37 A C 0.616 178.246 177.584 0.076 0.000 1.216 37 A CA -0.320 51.759 52.037 0.071 0.000 0.864 37 A CB -0.092 18.943 19.000 0.059 0.000 0.902 37 A HN 0.121 nan 8.150 nan 0.000 0.499 38 L N 0.378 121.657 121.223 0.095 0.000 2.490 38 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 38 L C 1.666 178.579 176.870 0.072 0.000 1.201 38 L CA -0.327 54.557 54.840 0.074 0.000 0.869 38 L CB 0.369 42.447 42.059 0.032 0.000 1.123 38 L HN 0.378 nan 8.230 nan 0.000 0.484 39 R N 1.369 121.905 120.500 0.060 0.000 2.062 39 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 39 R C 0.428 176.758 176.300 0.050 0.000 1.128 39 R CA 0.942 57.072 56.100 0.050 0.000 0.960 39 R CB 0.017 30.343 30.300 0.043 0.000 0.855 39 R HN 0.490 nan 8.270 nan 0.000 0.432 40 E N 1.985 122.214 120.200 0.048 0.000 1.963 40 E HA 0.047 4.397 4.350 -0.000 0.000 0.274 40 E C -0.937 175.692 176.600 0.047 0.000 1.061 40 E CA -0.112 56.314 56.400 0.044 0.000 0.847 40 E CB 0.241 29.965 29.700 0.039 0.000 1.083 40 E HN 0.006 nan 8.360 nan 0.000 0.402 41 R N 5.351 125.900 120.500 0.081 0.000 2.347 41 R HA 0.263 4.603 4.340 -0.000 0.000 0.304 41 R C -1.973 174.393 176.300 0.109 0.000 1.072 41 R CA -1.677 54.516 56.100 0.156 0.000 0.980 41 R CB 0.093 30.531 30.300 0.229 0.000 0.986 41 R HN 0.436 nan 8.270 nan 0.000 0.448 42 P HA -0.004 nan 4.420 nan 0.000 0.271 42 P C -0.180 177.158 177.300 0.064 0.000 1.233 42 P CA -0.219 62.820 63.100 -0.101 0.000 0.789 42 P CB 0.640 32.126 31.700 -0.357 0.000 0.951 43 D N -0.649 119.784 120.400 0.055 0.000 2.289 43 D HA 0.179 4.819 4.640 -0.000 0.000 0.207 43 D C 0.560 176.999 176.300 0.232 0.000 0.966 43 D CA 0.984 55.096 54.000 0.188 0.000 0.868 43 D CB 0.334 41.279 40.800 0.243 0.000 0.943 43 D HN 0.425 nan 8.370 nan 0.000 0.514 44 A N -0.237 122.650 122.820 0.113 0.000 2.608 44 A HA 0.502 4.822 4.320 -0.000 0.000 0.292 44 A C -1.508 176.039 177.584 -0.060 0.000 1.066 44 A CA -0.608 51.493 52.037 0.106 0.000 0.676 44 A CB 1.386 20.570 19.000 0.306 0.000 1.277 44 A HN -0.119 nan 8.150 nan 0.000 0.413 45 V N 1.096 120.968 119.914 -0.070 0.000 2.417 45 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 45 V C -0.276 175.800 176.094 -0.029 0.000 1.024 45 V CA -0.591 61.649 62.300 -0.100 0.000 0.861 45 V CB 1.457 33.204 31.823 -0.126 0.000 0.985 45 V HN 0.711 nan 8.190 nan 0.000 0.436 46 V N 5.590 125.490 119.914 -0.023 0.000 2.439 46 V HA 0.444 4.564 4.120 -0.000 0.000 0.282 46 V C -0.135 175.994 176.094 0.059 0.000 1.039 46 V CA -0.460 61.803 62.300 -0.062 0.000 0.913 46 V CB 1.847 33.443 31.823 -0.380 0.000 0.983 46 V HN 0.621 nan 8.190 nan 0.000 0.460 47 V N 4.156 124.124 119.914 0.091 0.000 2.325 47 V HA 0.245 4.365 4.120 -0.000 0.000 0.280 47 V C 0.567 176.807 176.094 0.243 0.000 1.016 47 V CA -0.342 62.065 62.300 0.178 0.000 0.818 47 V CB 1.559 33.470 31.823 0.147 0.000 1.019 47 V HN 0.977 nan 8.190 nan 0.000 0.434 48 S N 2.720 118.627 115.700 0.344 0.000 3.324 48 S HA 0.585 5.055 4.470 -0.000 0.000 0.229 48 S C 0.767 175.606 174.600 0.399 0.000 1.417 48 S CA 0.127 58.569 58.200 0.404 0.000 1.211 48 S CB -0.183 63.363 63.200 0.577 0.000 1.157 48 S HN 1.793 nan 8.310 nan 0.000 0.491 49 G N 0.937 109.906 108.800 0.281 0.000 2.661 49 G HA2 0.065 4.025 3.960 -0.000 0.000 0.685 49 G HA3 0.065 4.025 3.960 -0.000 0.000 0.685 49 G C -0.700 174.210 174.900 0.016 0.000 1.298 49 G CA -0.512 44.661 45.100 0.121 0.000 0.855 49 G HN 0.394 nan 8.290 nan 0.000 0.560 50 D N -0.913 119.352 120.400 -0.225 0.000 2.740 50 D HA -0.168 4.472 4.640 -0.000 0.000 0.231 50 D C 1.753 177.919 176.300 -0.223 0.000 1.194 50 D CA 1.220 55.074 54.000 -0.243 0.000 0.673 50 D CB -0.811 39.808 40.800 -0.302 0.000 0.995 50 D HN 0.671 nan 8.370 nan 0.000 0.411 51 I N -1.137 119.438 120.570 0.009 0.000 2.252 51 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 51 I C 1.560 177.692 176.117 0.025 0.000 1.102 51 I CA 0.918 62.277 61.300 0.098 0.000 1.385 51 I CB -0.176 37.976 38.000 0.253 0.000 1.064 51 I HN 0.148 nan 8.210 nan 0.000 0.414 52 V N -2.201 117.639 119.914 -0.123 0.000 3.093 52 V HA 0.358 4.478 4.120 -0.000 0.000 0.320 52 V C 0.578 176.576 176.094 -0.161 0.000 1.093 52 V CA -0.670 61.509 62.300 -0.201 0.000 1.016 52 V CB 1.669 33.167 31.823 -0.542 0.000 1.096 52 V HN 0.075 nan 8.190 nan 0.000 0.452 53 N N 0.272 118.939 118.700 -0.055 0.000 2.368 53 N HA 0.046 4.786 4.740 -0.000 0.000 0.176 53 N C 1.009 176.672 175.510 0.255 0.000 1.021 53 N CA 1.787 54.913 53.050 0.127 0.000 0.888 53 N CB 0.115 38.663 38.487 0.103 0.000 0.995 53 N HN 0.800 nan 8.380 nan 0.000 0.437 54 C N -1.253 118.103 119.300 0.093 0.000 3.642 54 C HA 0.548 5.008 4.460 -0.000 0.000 0.305 54 C C 1.033 176.058 174.990 0.058 0.000 1.492 54 C CA -0.121 58.948 59.018 0.085 0.000 1.809 54 C CB -0.330 27.440 27.740 0.050 0.000 2.639 54 C HN 0.564 nan 8.230 nan 0.000 0.672 55 G N 2.246 111.066 108.800 0.033 0.000 2.246 55 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 55 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 55 G C -0.170 174.816 174.900 0.143 0.000 1.055 55 G CA -0.000 45.171 45.100 0.119 0.000 0.851 55 G HN 0.642 nan 8.290 nan 0.000 0.500 56 R N -0.474 120.037 120.500 0.018 0.000 2.540 56 R HA 0.447 4.787 4.340 -0.000 0.000 0.287 56 R C -1.393 174.924 176.300 0.029 0.000 0.980 56 R CA -1.969 54.153 56.100 0.037 0.000 0.966 56 R CB 1.427 31.726 30.300 -0.002 0.000 1.106 56 R HN -0.014 nan 8.270 nan 0.000 0.480 57 P HA -0.209 nan 4.420 nan 0.000 0.216 57 P C 0.542 177.712 177.300 -0.216 0.000 1.153 57 P CA 1.333 64.397 63.100 -0.061 0.000 0.858 57 P CB 0.313 32.056 31.700 0.073 0.000 0.789 58 E N -0.115 120.022 120.200 -0.104 0.000 2.204 58 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 58 E C 1.893 178.399 176.600 -0.156 0.000 0.989 58 E CA 0.880 57.217 56.400 -0.106 0.000 0.824 58 E CB -0.444 29.227 29.700 -0.048 0.000 0.756 58 E HN 0.496 nan 8.360 nan 0.000 0.477 59 E N -0.049 120.038 120.200 -0.189 0.000 2.072 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 59 E C 1.864 178.233 176.600 -0.385 0.000 0.985 59 E CA 0.871 57.119 56.400 -0.252 0.000 0.801 59 E CB -0.251 29.280 29.700 -0.281 0.000 0.750 59 E HN 0.301 nan 8.360 nan 0.000 0.452 60 Y N 1.394 121.471 120.300 -0.372 0.000 2.274 60 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 60 Y C 2.368 177.957 175.900 -0.519 0.000 1.145 60 Y CA 1.194 58.974 58.100 -0.534 0.000 1.203 60 Y CB -0.230 37.722 38.460 -0.847 0.000 0.984 60 Y HN 0.061 nan 8.280 nan 0.000 0.533 61 Q N -0.738 118.855 119.800 -0.346 0.000 2.079 61 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 61 Q C 2.360 178.271 176.000 -0.149 0.000 0.974 61 Q CA 1.766 57.495 55.803 -0.123 0.000 0.840 61 Q CB -0.250 28.464 28.738 -0.041 0.000 0.898 61 Q HN 0.309 nan 8.270 nan 0.000 0.430 62 V N 0.602 120.382 119.914 -0.222 0.000 2.307 62 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 62 V C 2.217 177.967 176.094 -0.574 0.000 1.045 62 V CA 1.776 63.901 62.300 -0.292 0.000 1.024 62 V CB -1.005 30.683 31.823 -0.224 0.000 0.651 62 V HN 0.423 nan 8.190 nan 0.000 0.449 63 A N 0.120 122.486 122.820 -0.756 0.000 1.883 63 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 63 A C 2.408 179.695 177.584 -0.495 0.000 1.186 63 A CA 2.357 53.782 52.037 -1.020 0.000 0.624 63 A CB -0.640 18.023 19.000 -0.562 0.000 0.822 63 A HN 0.498 nan 8.150 nan 0.000 0.444 64 R N -0.742 119.606 120.500 -0.254 0.000 2.081 64 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 64 R C 2.475 178.697 176.300 -0.131 0.000 1.131 64 R CA 1.828 57.853 56.100 -0.125 0.000 0.960 64 R CB -0.325 29.979 30.300 0.006 0.000 0.856 64 R HN 0.728 nan 8.270 nan 0.000 0.436 65 Q N 0.316 120.027 119.800 -0.149 0.000 2.079 65 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 65 Q C 2.080 178.007 176.000 -0.121 0.000 0.974 65 Q CA 1.635 57.369 55.803 -0.115 0.000 0.840 65 Q CB 0.036 28.714 28.738 -0.100 0.000 0.898 65 Q HN 0.465 nan 8.270 nan 0.000 0.430 66 I N 0.391 120.843 120.570 -0.198 0.000 2.235 66 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 66 I C 2.302 178.389 176.117 -0.049 0.000 1.085 66 I CA 0.647 61.881 61.300 -0.110 0.000 1.378 66 I CB -0.219 37.727 38.000 -0.089 0.000 1.076 66 I HN 0.207 nan 8.210 nan 0.000 0.415 67 L N 0.665 121.829 121.223 -0.098 0.000 2.083 67 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 67 L C 2.552 179.405 176.870 -0.028 0.000 1.083 67 L CA 1.414 56.245 54.840 -0.015 0.000 0.752 67 L CB -1.085 40.961 42.059 -0.022 0.000 0.899 67 L HN 0.334 nan 8.230 nan 0.000 0.433 68 G N -0.583 108.180 108.800 -0.062 0.000 2.535 68 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 68 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 68 G C 1.588 176.465 174.900 -0.037 0.000 1.122 68 G CA 0.921 45.989 45.100 -0.053 0.000 0.769 68 G HN 0.523 nan 8.290 nan 0.000 0.549 69 S N -0.634 115.053 115.700 -0.023 0.000 2.556 69 S HA 0.330 4.800 4.470 -0.000 0.000 0.216 69 S C 0.802 175.404 174.600 0.004 0.000 0.970 69 S CA -0.566 57.625 58.200 -0.014 0.000 0.912 69 S CB -0.013 63.182 63.200 -0.008 0.000 0.790 69 S HN 0.145 nan 8.310 nan 0.000 0.504 70 L N 2.869 124.111 121.223 0.032 0.000 2.455 70 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 70 L C 0.213 177.086 176.870 0.004 0.000 1.174 70 L CA -0.350 54.544 54.840 0.091 0.000 0.869 70 L CB 0.206 42.361 42.059 0.161 0.000 1.130 70 L HN 0.199 nan 8.230 nan 0.000 0.474 71 N N 3.676 122.293 118.700 -0.138 0.000 2.802 71 N HA 0.175 4.915 4.740 -0.000 0.000 0.288 71 N C -1.380 173.713 175.510 -0.695 0.000 1.268 71 N CA 0.163 52.985 53.050 -0.380 0.000 1.035 71 N CB -0.103 38.138 38.487 -0.410 0.000 1.353 71 N HN 0.355 nan 8.380 nan 0.000 0.522 72 Y N -0.728 119.547 120.300 -0.041 0.000 2.571 72 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 72 Y C -2.164 173.686 175.900 -0.084 0.000 1.076 72 Y CA -2.270 55.803 58.100 -0.046 0.000 1.029 72 Y CB 1.136 39.572 38.460 -0.039 0.000 1.308 72 Y HN -0.008 nan 8.280 nan 0.000 0.461 73 P HA 0.202 nan 4.420 nan 0.000 0.266 73 P C -0.984 176.182 177.300 -0.223 0.000 1.195 73 P CA 0.179 63.213 63.100 -0.111 0.000 0.768 73 P CB 0.578 32.211 31.700 -0.111 0.000 0.838 74 L N 2.916 123.911 121.223 -0.380 0.000 2.346 74 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 74 L C -0.643 175.795 176.870 -0.720 0.000 1.007 74 L CA -0.883 53.728 54.840 -0.383 0.000 0.818 74 L CB 1.280 43.224 42.059 -0.193 0.000 1.284 74 L HN 0.321 nan 8.230 nan 0.000 0.424 75 Y N 3.186 123.344 120.300 -0.237 0.000 2.338 75 Y HA 0.552 5.102 4.550 -0.000 0.000 0.328 75 Y C -0.345 175.360 175.900 -0.325 0.000 0.965 75 Y CA -0.536 57.270 58.100 -0.489 0.000 1.208 75 Y CB 1.353 39.177 38.460 -1.059 0.000 1.132 75 Y HN 0.283 nan 8.280 nan 0.000 0.469 76 L N 5.851 127.048 121.223 -0.044 0.000 2.346 76 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 76 L C -0.375 176.661 176.870 0.276 0.000 1.006 76 L CA -1.025 53.903 54.840 0.147 0.000 0.817 76 L CB 1.747 43.902 42.059 0.160 0.000 1.272 76 L HN 0.533 nan 8.230 nan 0.000 0.421 77 I N 0.050 120.811 120.570 0.318 0.000 2.934 77 I HA 0.748 4.918 4.170 -0.000 0.000 0.306 77 I C -2.786 173.357 176.117 0.043 0.000 1.110 77 I CA -2.604 58.803 61.300 0.178 0.000 1.019 77 I CB 2.298 40.421 38.000 0.205 0.000 1.227 77 I HN 0.242 nan 8.210 nan 0.000 0.434 78 P HA 0.443 nan 4.420 nan 0.000 0.282 78 P C -0.414 176.742 177.300 -0.241 0.000 1.259 78 P CA -0.164 62.665 63.100 -0.451 0.000 0.826 78 P CB 1.398 32.624 31.700 -0.790 0.000 1.064 79 G N 0.608 109.200 108.800 -0.346 0.000 3.016 79 G HA2 0.215 4.175 3.960 -0.000 0.000 0.270 79 G HA3 0.215 4.175 3.960 -0.000 0.000 0.270 79 G C 0.789 175.564 174.900 -0.210 0.000 1.352 79 G CA -0.687 43.968 45.100 -0.741 0.000 1.060 79 G HN 0.522 nan 8.290 nan 0.000 0.538 80 N N -0.712 117.968 118.700 -0.032 0.000 2.289 80 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 80 N C 1.199 176.753 175.510 0.073 0.000 1.016 80 N CA 1.306 54.440 53.050 0.141 0.000 0.872 80 N CB -0.432 38.228 38.487 0.288 0.000 0.973 80 N HN 0.624 nan 8.380 nan 0.000 0.433 81 H N 0.168 119.260 119.070 0.037 0.000 2.529 81 H HA 0.104 4.660 4.556 -0.000 0.000 0.277 81 H C -0.126 175.225 175.328 0.038 0.000 0.999 81 H CA 0.336 56.408 56.048 0.041 0.000 1.256 81 H CB 0.269 30.027 29.762 -0.007 0.000 1.402 81 H HN 0.326 nan 8.280 nan 0.000 0.566 82 D N 1.273 121.765 120.400 0.153 0.000 2.344 82 D HA 0.027 4.667 4.640 -0.000 0.000 0.244 82 D C -0.159 176.281 176.300 0.233 0.000 1.134 82 D CA 0.105 54.265 54.000 0.266 0.000 0.930 82 D CB 1.331 42.314 40.800 0.304 0.000 1.175 82 D HN 0.252 nan 8.370 nan 0.000 0.437 83 D N 0.057 120.671 120.400 0.356 0.000 2.381 83 D HA 0.116 4.756 4.640 -0.000 0.000 0.235 83 D C 0.720 177.107 176.300 0.146 0.000 1.068 83 D CA -0.508 53.616 54.000 0.206 0.000 0.832 83 D CB 1.040 41.969 40.800 0.215 0.000 1.101 83 D HN 0.037 nan 8.370 nan 0.000 0.515 84 K N 2.426 122.863 120.400 0.062 0.000 2.044 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 84 K C 1.909 178.536 176.600 0.046 0.000 1.049 84 K CA 1.584 57.880 56.287 0.015 0.000 0.927 84 K CB -0.099 32.386 32.500 -0.024 0.000 0.713 84 K HN 0.525 nan 8.250 nan 0.000 0.443 85 A N 1.111 123.949 122.820 0.030 0.000 1.877 85 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 85 A C 2.130 179.713 177.584 -0.002 0.000 1.186 85 A CA 1.377 53.425 52.037 0.018 0.000 0.620 85 A CB -0.618 18.392 19.000 0.017 0.000 0.822 85 A HN 0.181 nan 8.150 nan 0.000 0.443 86 L N -2.335 118.866 121.223 -0.036 0.000 2.109 86 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 86 L C 2.415 179.013 176.870 -0.453 0.000 1.086 86 L CA 1.025 55.779 54.840 -0.143 0.000 0.760 86 L CB -0.454 41.519 42.059 -0.143 0.000 0.910 86 L HN 0.477 nan 8.230 nan 0.000 0.437 87 F N 0.709 120.266 119.950 -0.654 0.000 2.069 87 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 87 F C 2.273 177.945 175.800 -0.213 0.000 1.113 87 F CA 1.791 59.496 58.000 -0.492 0.000 1.214 87 F CB -0.285 38.623 39.000 -0.152 0.000 0.978 87 F HN -0.084 nan 8.300 nan 0.000 0.474 88 L N 0.768 122.103 121.223 0.188 0.000 2.012 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 88 L C 2.474 179.321 176.870 -0.039 0.000 1.073 88 L CA 2.412 57.309 54.840 0.095 0.000 0.748 88 L CB -1.060 41.040 42.059 0.068 0.000 0.891 88 L HN 0.400 nan 8.230 nan 0.000 0.431 89 E N -1.698 118.457 120.200 -0.074 0.000 2.058 89 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 89 E C 2.020 178.468 176.600 -0.253 0.000 0.997 89 E CA 1.820 58.123 56.400 -0.163 0.000 0.801 89 E CB -0.261 29.331 29.700 -0.181 0.000 0.746 89 E HN 0.652 nan 8.360 nan 0.000 0.450 90 Y N -0.428 119.727 120.300 -0.242 0.000 2.436 90 Y HA 0.112 4.662 4.550 0.000 0.000 0.288 90 Y C 1.909 177.672 175.900 -0.229 0.000 1.112 90 Y CA 0.534 58.508 58.100 -0.211 0.000 1.220 90 Y CB 0.425 38.771 38.460 -0.191 0.000 1.073 90 Y HN 0.034 nan 8.280 nan 0.000 0.552 91 L N -1.012 120.100 121.223 -0.185 0.000 2.537 91 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 91 L C 2.333 179.090 176.870 -0.188 0.000 1.065 91 L CA 0.190 54.864 54.840 -0.278 0.000 0.860 91 L CB -0.289 41.380 42.059 -0.649 0.000 1.086 91 L HN 0.079 nan 8.230 nan 0.000 0.482 92 Q N 1.639 121.366 119.800 -0.121 0.000 2.096 92 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 92 Q C -0.617 175.343 176.000 -0.066 0.000 0.993 92 Q CA 2.211 57.983 55.803 -0.051 0.000 0.862 92 Q CB -1.125 27.602 28.738 -0.018 0.000 0.915 92 Q HN 0.286 nan 8.270 nan 0.000 0.416 93 P HA -0.140 nan 4.420 nan 0.000 0.218 93 P C 1.170 178.421 177.300 -0.081 0.000 1.146 93 P CA 1.187 64.241 63.100 -0.076 0.000 0.813 93 P CB -0.202 31.448 31.700 -0.083 0.000 0.778 94 L N -2.761 118.405 121.223 -0.095 0.000 2.341 94 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 94 L C 1.025 177.819 176.870 -0.127 0.000 1.115 94 L CA 0.441 55.218 54.840 -0.106 0.000 0.820 94 L CB -0.043 41.950 42.059 -0.110 0.000 0.944 94 L HN 0.013 nan 8.230 nan 0.000 0.452 95 C N 0.992 120.228 119.300 -0.107 0.000 3.418 95 C HA 0.348 4.808 4.460 -0.000 0.000 0.238 95 C C -1.372 173.592 174.990 -0.042 0.000 1.205 95 C CA -1.333 57.623 59.018 -0.104 0.000 1.376 95 C CB 0.182 27.868 27.740 -0.089 0.000 1.826 95 C HN 0.051 nan 8.230 nan 0.000 0.513 96 P HA -0.157 nan 4.420 nan 0.000 0.221 96 P C 1.611 178.919 177.300 0.013 0.000 1.150 96 P CA 1.372 64.463 63.100 -0.015 0.000 0.800 96 P CB 0.025 31.713 31.700 -0.020 0.000 0.787 97 Q N 0.052 119.873 119.800 0.035 0.000 2.508 97 Q HA -0.081 4.259 4.340 -0.000 0.000 0.214 97 Q C 1.889 177.925 176.000 0.059 0.000 0.979 97 Q CA 0.930 56.775 55.803 0.069 0.000 0.911 97 Q CB -1.433 27.381 28.738 0.127 0.000 0.969 97 Q HN 0.326 nan 8.270 nan 0.000 0.504 98 L N 0.249 121.498 121.223 0.043 0.000 2.275 98 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 98 L C 1.359 178.230 176.870 0.002 0.000 1.119 98 L CA 0.829 55.686 54.840 0.027 0.000 0.790 98 L CB -0.692 41.405 42.059 0.063 0.000 0.919 98 L HN 0.528 nan 8.230 nan 0.000 0.443 99 G N -0.341 108.466 108.800 0.011 0.000 2.512 99 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.210 99 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.210 99 G C 0.178 175.078 174.900 -0.000 0.000 1.295 99 G CA -0.124 44.977 45.100 0.002 0.000 0.934 99 G HN 0.272 nan 8.290 nan 0.000 0.554 100 S N -0.979 114.717 115.700 -0.005 0.000 3.009 100 S HA 0.454 4.924 4.470 -0.000 0.000 0.254 100 S C -0.470 174.124 174.600 -0.009 0.000 1.004 100 S CA 0.877 59.073 58.200 -0.007 0.000 1.119 100 S CB 0.971 64.165 63.200 -0.010 0.000 1.075 100 S HN 0.898 nan 8.310 nan 0.000 0.618 101 D N 1.959 122.351 120.400 -0.013 0.000 2.427 101 D HA 0.657 5.297 4.640 -0.000 0.000 0.226 101 D C 1.082 177.371 176.300 -0.019 0.000 1.076 101 D CA -0.308 53.682 54.000 -0.016 0.000 0.849 101 D CB 1.492 42.280 40.800 -0.021 0.000 1.052 101 D HN 0.140 nan 8.370 nan 0.000 0.515 102 A N 4.084 126.898 122.820 -0.011 0.000 2.076 102 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 102 A C 1.619 179.185 177.584 -0.029 0.000 1.160 102 A CA 1.335 53.366 52.037 -0.009 0.000 0.653 102 A CB -0.389 18.611 19.000 0.001 0.000 0.801 102 A HN 0.698 nan 8.150 nan 0.000 0.455 103 N N -0.957 117.727 118.700 -0.027 0.000 2.353 103 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 103 N C -0.349 175.136 175.510 -0.042 0.000 1.098 103 N CA 0.351 53.384 53.050 -0.028 0.000 0.872 103 N CB 0.161 38.639 38.487 -0.014 0.000 0.970 103 N HN 0.550 nan 8.380 nan 0.000 0.467 104 N N 0.081 118.745 118.700 -0.060 0.000 2.646 104 N HA 0.222 4.962 4.740 -0.000 0.000 0.296 104 N C -1.291 174.138 175.510 -0.136 0.000 1.886 104 N CA -0.146 52.846 53.050 -0.097 0.000 0.855 104 N CB 0.738 39.175 38.487 -0.083 0.000 1.336 104 N HN -0.026 nan 8.380 nan 0.000 0.496 105 M N 2.234 121.761 119.600 -0.122 0.000 2.146 105 M HA 0.374 4.854 4.480 -0.000 0.000 0.352 105 M C 0.049 176.246 176.300 -0.171 0.000 1.343 105 M CA 0.077 55.307 55.300 -0.117 0.000 1.115 105 M CB 0.385 32.934 32.600 -0.084 0.000 1.657 105 M HN 0.241 nan 8.290 nan 0.000 0.471 106 R N 3.533 123.903 120.500 -0.217 0.000 2.765 106 R HA 0.701 5.041 4.340 -0.000 0.000 0.277 106 R C -1.982 174.172 176.300 -0.244 0.000 1.028 106 R CA -0.982 54.932 56.100 -0.310 0.000 0.860 106 R CB 0.375 30.262 30.300 -0.688 0.000 1.270 106 R HN 0.940 nan 8.270 nan 0.000 0.484 107 C N -0.972 118.295 119.300 -0.055 0.000 3.284 107 C HA 0.933 5.393 4.460 -0.000 0.000 0.338 107 C C -0.655 174.649 174.990 0.523 0.000 1.237 107 C CA -0.296 58.851 59.018 0.214 0.000 1.276 107 C CB 1.453 29.302 27.740 0.181 0.000 1.601 107 C HN 1.160 nan 8.230 nan 0.000 0.494 108 A N 1.717 124.868 122.820 0.551 0.000 2.324 108 A HA 0.876 5.196 4.320 -0.000 0.000 0.330 108 A C -0.705 177.024 177.584 0.241 0.000 1.165 108 A CA -0.524 51.745 52.037 0.388 0.000 0.813 108 A CB 1.070 20.214 19.000 0.240 0.000 1.197 108 A HN 1.641 nan 8.150 nan 0.000 0.484 109 V N 1.924 121.951 119.914 0.188 0.000 2.540 109 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 109 V C -0.366 175.783 176.094 0.091 0.000 1.035 109 V CA -0.391 61.980 62.300 0.118 0.000 0.873 109 V CB 1.885 33.752 31.823 0.074 0.000 0.992 109 V HN 1.006 nan 8.190 nan 0.000 0.428 110 D N 1.042 121.455 120.400 0.021 0.000 2.527 110 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 110 D C 0.599 176.847 176.300 -0.088 0.000 1.217 110 D CA -0.005 53.996 54.000 0.001 0.000 0.819 110 D CB 0.773 41.578 40.800 0.008 0.000 1.061 110 D HN 0.566 nan 8.370 nan 0.000 0.515 111 D N 0.136 120.373 120.400 -0.272 0.000 2.265 111 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 111 D C 0.571 176.556 176.300 -0.524 0.000 0.977 111 D CA 0.981 54.664 54.000 -0.527 0.000 0.871 111 D CB 0.175 40.403 40.800 -0.954 0.000 0.925 111 D HN 0.240 nan 8.370 nan 0.000 0.485 112 F N -0.901 119.102 119.950 0.088 0.000 2.613 112 F HA 0.544 5.071 4.527 0.000 0.000 0.342 112 F C 1.455 177.308 175.800 0.088 0.000 1.066 112 F CA -1.284 56.767 58.000 0.086 0.000 1.002 112 F CB 0.547 39.606 39.000 0.099 0.000 1.319 112 F HN -0.293 nan 8.300 nan 0.000 0.495 113 A N -0.456 122.549 122.820 0.308 0.000 2.019 113 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 113 A C 0.772 178.481 177.584 0.209 0.000 1.164 113 A CA 1.410 53.568 52.037 0.201 0.000 0.644 113 A CB -0.896 18.201 19.000 0.162 0.000 0.805 113 A HN 0.596 nan 8.150 nan 0.000 0.449 114 T N -0.310 114.420 114.554 0.293 0.000 2.797 114 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 114 T C -0.106 174.764 174.700 0.284 0.000 0.991 114 T CA -0.618 61.654 62.100 0.287 0.000 0.979 114 T CB 1.491 70.633 68.868 0.457 0.000 0.943 114 T HN 0.467 nan 8.240 nan 0.000 0.444 115 R N 3.148 123.739 120.500 0.151 0.000 2.491 115 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 115 R C -0.972 175.386 176.300 0.096 0.000 1.072 115 R CA -0.043 56.122 56.100 0.107 0.000 1.048 115 R CB -0.026 30.282 30.300 0.012 0.000 0.983 115 R HN 0.557 nan 8.270 nan 0.000 0.450 116 L N 6.261 127.566 121.223 0.136 0.000 2.296 116 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 116 L C -0.695 176.166 176.870 -0.015 0.000 1.023 116 L CA -0.837 54.041 54.840 0.064 0.000 0.812 116 L CB 1.299 43.466 42.059 0.180 0.000 1.223 116 L HN 0.523 nan 8.230 nan 0.000 0.421 117 L N 3.824 124.969 121.223 -0.131 0.000 2.343 117 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 117 L C -0.999 175.838 176.870 -0.054 0.000 0.996 117 L CA -0.256 54.624 54.840 0.066 0.000 0.831 117 L CB 1.399 43.507 42.059 0.082 0.000 1.232 117 L HN 0.372 nan 8.230 nan 0.000 0.413 118 F N 4.562 124.661 119.950 0.248 0.000 2.427 118 F HA 0.655 5.182 4.527 -0.000 0.000 0.346 118 F C 0.373 176.206 175.800 0.054 0.000 1.120 118 F CA -0.701 57.402 58.000 0.172 0.000 1.033 118 F CB 1.554 40.611 39.000 0.095 0.000 1.126 118 F HN 0.290 nan 8.300 nan 0.000 0.462 119 I N -1.283 119.406 120.570 0.198 0.000 3.145 119 I HA 0.677 4.847 4.170 -0.000 0.000 0.313 119 I C -1.504 174.646 176.117 0.055 0.000 1.122 119 I CA -1.035 60.292 61.300 0.047 0.000 0.987 119 I CB 2.299 40.318 38.000 0.032 0.000 1.236 119 I HN 0.265 nan 8.210 nan 0.000 0.453 120 D N 1.563 121.954 120.400 -0.014 0.000 2.414 120 D HA 0.329 4.969 4.640 -0.000 0.000 0.232 120 D C 0.412 176.727 176.300 0.025 0.000 1.070 120 D CA -0.401 53.591 54.000 -0.014 0.000 0.839 120 D CB 1.569 42.315 40.800 -0.089 0.000 1.079 120 D HN 0.649 nan 8.370 nan 0.000 0.521 121 S N 1.378 117.139 115.700 0.101 0.000 2.556 121 S HA 0.086 4.556 4.470 -0.000 0.000 0.216 121 S C 0.769 175.430 174.600 0.102 0.000 0.970 121 S CA -0.413 57.852 58.200 0.108 0.000 0.912 121 S CB -0.323 62.986 63.200 0.182 0.000 0.790 121 S HN 0.370 nan 8.310 nan 0.000 0.504 122 S N 1.553 117.337 115.700 0.139 0.000 2.592 122 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 122 S C -0.210 174.425 174.600 0.057 0.000 1.326 122 S CA -0.746 57.538 58.200 0.139 0.000 1.024 122 S CB 1.002 64.261 63.200 0.098 0.000 0.921 122 S HN 0.441 nan 8.310 nan 0.000 0.527 123 R N 0.860 121.386 120.500 0.044 0.000 2.575 123 R HA 0.530 4.870 4.340 -0.000 0.000 0.293 123 R C -0.543 175.760 176.300 0.005 0.000 0.983 123 R CA -0.629 55.483 56.100 0.020 0.000 0.887 123 R CB 1.815 32.120 30.300 0.009 0.000 1.184 123 R HN 0.954 nan 8.270 nan 0.000 0.445 124 A N 1.445 124.260 122.820 -0.008 0.000 2.546 124 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 124 A C 1.171 178.743 177.584 -0.021 0.000 1.063 124 A CA 1.191 53.223 52.037 -0.009 0.000 0.757 124 A CB -0.223 18.770 19.000 -0.012 0.000 0.991 124 A HN 1.118 nan 8.150 nan 0.000 0.503 125 G N 0.963 109.757 108.800 -0.010 0.000 2.143 125 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.249 125 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.249 125 G C 0.378 175.270 174.900 -0.014 0.000 0.981 125 G CA 0.953 46.044 45.100 -0.016 0.000 0.665 125 G HN 2.037 nan 8.290 nan 0.000 0.528 126 T N -1.824 112.730 114.554 0.000 0.000 2.923 126 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 126 T C 1.236 175.976 174.700 0.066 0.000 1.183 126 T CA 0.776 62.886 62.100 0.017 0.000 1.020 126 T CB 1.452 70.316 68.868 -0.007 0.000 1.165 126 T HN 0.230 nan 8.240 nan 0.000 0.482 127 S N 1.638 117.401 115.700 0.104 0.000 2.436 127 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 127 S C 0.771 175.542 174.600 0.285 0.000 1.014 127 S CA 0.617 58.951 58.200 0.224 0.000 0.950 127 S CB -0.123 63.216 63.200 0.232 0.000 0.784 127 S HN 0.550 nan 8.310 nan 0.000 0.504 128 K N 1.525 122.003 120.400 0.130 0.000 2.414 128 K HA 0.281 4.601 4.320 -0.000 0.000 0.272 128 K C 0.635 177.059 176.600 -0.294 0.000 0.993 128 K CA -0.091 56.209 56.287 0.023 0.000 0.964 128 K CB 0.298 32.824 32.500 0.044 0.000 0.925 128 K HN 0.231 nan 8.250 nan 0.000 0.487 129 G N 1.429 109.833 108.800 -0.660 0.000 2.476 129 G HA2 0.198 4.158 3.960 -0.000 0.000 0.269 129 G HA3 0.198 4.158 3.960 -0.000 0.000 0.269 129 G C -1.425 173.396 174.900 -0.131 0.000 1.195 129 G CA -0.513 44.042 45.100 -0.908 0.000 0.843 129 G HN 0.642 nan 8.290 nan 0.000 0.545 130 W N 2.737 123.874 121.300 -0.272 0.000 3.211 130 W HA 0.445 5.105 4.660 -0.000 0.000 0.335 130 W C -1.836 174.620 176.519 -0.104 0.000 1.113 130 W CA -0.810 56.448 57.345 -0.145 0.000 1.235 130 W CB 1.458 30.854 29.460 -0.107 0.000 1.365 130 W HN 0.299 nan 8.180 nan 0.000 0.476 131 L N 5.808 126.639 121.223 -0.653 0.000 2.260 131 L HA 0.233 4.573 4.340 -0.000 0.000 0.289 131 L C 1.238 177.830 176.870 -0.464 0.000 1.057 131 L CA -0.199 54.375 54.840 -0.443 0.000 0.811 131 L CB 1.297 43.108 42.059 -0.414 0.000 1.184 131 L HN 0.344 nan 8.230 nan 0.000 0.429 132 T N -2.237 112.259 114.554 -0.097 0.000 2.813 132 T HA 0.052 4.402 4.350 -0.000 0.000 0.297 132 T C 0.835 175.531 174.700 -0.007 0.000 1.036 132 T CA -0.762 61.374 62.100 0.060 0.000 1.044 132 T CB 1.073 70.009 68.868 0.113 0.000 0.993 132 T HN 0.460 nan 8.240 nan 0.000 0.535 133 D N 1.007 121.439 120.400 0.052 0.000 2.133 133 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 133 D C 2.009 178.335 176.300 0.044 0.000 0.997 133 D CA 1.508 55.530 54.000 0.037 0.000 0.840 133 D CB -0.201 40.639 40.800 0.065 0.000 0.947 133 D HN 0.763 nan 8.370 nan 0.000 0.452 134 E N -0.164 120.068 120.200 0.053 0.000 2.051 134 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 134 E C 2.170 178.820 176.600 0.084 0.000 0.991 134 E CA 1.386 57.824 56.400 0.064 0.000 0.799 134 E CB -0.512 29.212 29.700 0.040 0.000 0.748 134 E HN 0.178 nan 8.360 nan 0.000 0.449 135 T N 0.756 115.333 114.554 0.040 0.000 2.746 135 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 135 T C 1.950 176.720 174.700 0.116 0.000 1.039 135 T CA 1.116 63.247 62.100 0.051 0.000 1.142 135 T CB -0.289 68.568 68.868 -0.019 0.000 0.866 135 T HN 0.059 nan 8.240 nan 0.000 0.444 136 I N 1.152 121.741 120.570 0.032 0.000 2.226 136 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 136 I C 2.682 178.819 176.117 0.034 0.000 1.100 136 I CA 0.966 62.266 61.300 -0.000 0.000 1.374 136 I CB -0.316 37.645 38.000 -0.066 0.000 1.057 136 I HN 0.149 nan 8.210 nan 0.000 0.413 137 S N -0.305 115.439 115.700 0.074 0.000 2.368 137 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 137 S C 1.614 176.279 174.600 0.109 0.000 1.030 137 S CA 1.347 59.599 58.200 0.087 0.000 0.999 137 S CB -0.576 62.685 63.200 0.101 0.000 0.844 137 S HN 0.609 nan 8.310 nan 0.000 0.459 138 W N 1.930 123.214 121.300 -0.027 0.000 2.342 138 W HA -0.105 4.555 4.660 -0.000 0.000 0.297 138 W C 1.644 178.120 176.519 -0.072 0.000 1.213 138 W CA 0.783 58.111 57.345 -0.029 0.000 1.251 138 W CB -0.310 29.140 29.460 -0.017 0.000 1.136 138 W HN 0.141 nan 8.180 nan 0.000 0.526 139 L N 1.004 122.270 121.223 0.072 0.000 2.027 139 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 139 L C 2.477 179.099 176.870 -0.414 0.000 1.074 139 L CA 2.284 57.017 54.840 -0.178 0.000 0.745 139 L CB -1.657 40.379 42.059 -0.038 0.000 0.898 139 L HN 0.176 nan 8.230 nan 0.000 0.433 140 E N -0.716 119.300 120.200 -0.307 0.000 2.085 140 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 140 E C 2.093 178.472 176.600 -0.368 0.000 0.994 140 E CA 1.282 57.430 56.400 -0.420 0.000 0.801 140 E CB 0.104 29.727 29.700 -0.128 0.000 0.743 140 E HN 0.464 nan 8.360 nan 0.000 0.453 141 A N 0.954 123.668 122.820 -0.177 0.000 1.873 141 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 141 A C 2.125 179.570 177.584 -0.233 0.000 1.186 141 A CA 1.230 53.221 52.037 -0.078 0.000 0.616 141 A CB -0.465 18.489 19.000 -0.077 0.000 0.823 141 A HN 0.238 nan 8.150 nan 0.000 0.442 142 Q N -0.346 119.150 119.800 -0.506 0.000 2.152 142 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 142 Q C 2.080 177.834 176.000 -0.409 0.000 0.985 142 Q CA 1.441 56.918 55.803 -0.543 0.000 0.863 142 Q CB -0.414 27.812 28.738 -0.855 0.000 0.904 142 Q HN 0.725 nan 8.270 nan 0.000 0.422 143 L N -1.103 119.781 121.223 -0.564 0.000 2.270 143 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 143 L C 2.056 178.712 176.870 -0.357 0.000 1.104 143 L CA 0.218 54.651 54.840 -0.680 0.000 0.804 143 L CB -0.252 40.937 42.059 -1.451 0.000 0.937 143 L HN 0.056 nan 8.230 nan 0.000 0.450 144 F N 0.909 120.743 119.950 -0.194 0.000 2.084 144 F HA -0.175 4.352 4.527 0.000 0.000 0.296 144 F C 2.508 178.300 175.800 -0.014 0.000 1.111 144 F CA 1.279 59.311 58.000 0.054 0.000 1.224 144 F CB -0.552 38.484 39.000 0.061 0.000 0.991 144 F HN -0.012 nan 8.300 nan 0.000 0.471 145 E N -0.290 119.988 120.200 0.129 0.000 2.118 145 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 145 E C 2.497 179.105 176.600 0.014 0.000 0.992 145 E CA 1.254 57.676 56.400 0.037 0.000 0.804 145 E CB -0.835 28.849 29.700 -0.028 0.000 0.741 145 E HN 0.381 nan 8.360 nan 0.000 0.458 146 G N -0.673 108.113 108.800 -0.023 0.000 2.448 146 G HA2 0.080 4.040 3.960 -0.000 0.000 0.218 146 G HA3 0.080 4.040 3.960 -0.000 0.000 0.218 146 G C 1.087 175.997 174.900 0.017 0.000 1.135 146 G CA 0.625 45.709 45.100 -0.027 0.000 0.784 146 G HN 0.555 nan 8.290 nan 0.000 0.543 147 G N 1.369 110.205 108.800 0.060 0.000 2.596 147 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.304 147 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.304 147 G C 0.867 175.805 174.900 0.064 0.000 1.189 147 G CA 1.000 46.149 45.100 0.081 0.000 0.986 147 G HN 0.821 nan 8.290 nan 0.000 0.548 148 D N 1.302 121.730 120.400 0.047 0.000 2.325 148 D HA 0.131 4.771 4.640 -0.000 0.000 0.225 148 D C 0.841 177.160 176.300 0.030 0.000 1.096 148 D CA 0.580 54.603 54.000 0.038 0.000 0.844 148 D CB -0.024 40.796 40.800 0.034 0.000 0.925 148 D HN 0.641 nan 8.370 nan 0.000 0.513 149 K N 1.400 121.816 120.400 0.026 0.000 2.339 149 K HA 0.230 4.550 4.320 -0.000 0.000 0.286 149 K C -2.477 174.131 176.600 0.012 0.000 1.050 149 K CA -1.599 54.704 56.287 0.027 0.000 0.956 149 K CB 0.769 33.284 32.500 0.024 0.000 0.990 149 K HN -0.086 nan 8.250 nan 0.000 0.475 150 P HA 0.076 nan 4.420 nan 0.000 0.272 150 P C -1.552 175.729 177.300 -0.032 0.000 1.223 150 P CA -0.300 62.798 63.100 -0.003 0.000 0.784 150 P CB 1.223 32.944 31.700 0.035 0.000 0.923 151 A N 1.547 124.299 122.820 -0.113 0.000 2.386 151 A HA 0.703 5.023 4.320 -0.000 0.000 0.311 151 A C -0.664 176.735 177.584 -0.310 0.000 1.068 151 A CA -0.364 51.572 52.037 -0.169 0.000 0.743 151 A CB 1.004 19.888 19.000 -0.194 0.000 1.258 151 A HN 0.410 nan 8.150 nan 0.000 0.429 152 T N 2.376 116.704 114.554 -0.376 0.000 2.824 152 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 152 T C -0.401 173.978 174.700 -0.535 0.000 0.993 152 T CA -0.013 61.707 62.100 -0.634 0.000 0.967 152 T CB 0.639 68.920 68.868 -0.978 0.000 0.960 152 T HN 0.457 nan 8.240 nan 0.000 0.441 153 I N 3.318 123.550 120.570 -0.565 0.000 2.359 153 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 153 I C -0.906 174.893 176.117 -0.529 0.000 0.987 153 I CA -0.725 60.331 61.300 -0.407 0.000 1.225 153 I CB 1.077 38.923 38.000 -0.258 0.000 1.366 153 I HN 0.515 nan 8.210 nan 0.000 0.466 154 F N 6.974 126.780 119.950 -0.241 0.000 2.444 154 F HA 0.627 5.153 4.527 -0.000 0.000 0.342 154 F C 0.242 176.068 175.800 0.044 0.000 1.121 154 F CA -0.641 57.321 58.000 -0.064 0.000 0.997 154 F CB 1.507 40.442 39.000 -0.108 0.000 1.130 154 F HN 0.293 nan 8.300 nan 0.000 0.454 155 M N 0.511 120.264 119.600 0.256 0.000 2.569 155 M HA 0.471 4.951 4.480 -0.000 0.000 0.279 155 M C -0.475 175.976 176.300 0.252 0.000 1.253 155 M CA -0.820 54.609 55.300 0.216 0.000 0.867 155 M CB 2.163 34.830 32.600 0.112 0.000 1.727 155 M HN 0.555 nan 8.290 nan 0.000 0.467 156 H N 0.273 119.428 119.070 0.142 0.000 2.307 156 H HA 0.169 4.725 4.556 -0.000 0.000 0.303 156 H C -0.304 175.005 175.328 -0.033 0.000 1.073 156 H CA 2.129 58.212 56.048 0.058 0.000 1.338 156 H CB 0.110 29.850 29.762 -0.036 0.000 1.389 156 H HN 0.707 nan 8.280 nan 0.000 0.503 157 H N 0.542 119.589 119.070 -0.038 0.000 2.502 157 H HA 0.251 4.807 4.556 -0.000 0.000 0.327 157 H C -2.190 173.104 175.328 -0.057 0.000 1.099 157 H CA -2.384 53.572 56.048 -0.154 0.000 1.323 157 H CB 0.841 30.512 29.762 -0.151 0.000 1.450 157 H HN 0.314 nan 8.280 nan 0.000 0.502 158 P HA 0.039 nan 4.420 nan 0.000 0.271 158 P C -2.134 175.185 177.300 0.031 0.000 1.216 158 P CA -1.606 61.528 63.100 0.056 0.000 0.776 158 P CB 0.804 32.552 31.700 0.081 0.000 0.881 159 P HA 0.037 nan 4.420 nan 0.000 0.233 159 P C -0.083 177.165 177.300 -0.086 0.000 1.167 159 P CA 0.963 64.013 63.100 -0.083 0.000 0.770 159 P CB 0.071 31.688 31.700 -0.139 0.000 0.837 160 L N -5.181 116.014 121.223 -0.047 0.000 2.469 160 L HA 0.738 5.078 4.340 -0.000 0.000 0.256 160 L C -2.988 173.894 176.870 0.021 0.000 1.006 160 L CA -2.807 52.010 54.840 -0.037 0.000 0.832 160 L CB 1.614 43.619 42.059 -0.090 0.000 1.421 160 L HN -0.439 nan 8.230 nan 0.000 0.410 161 P HA 0.106 nan 4.420 nan 0.000 0.264 161 P C -0.062 177.290 177.300 0.086 0.000 1.183 161 P CA 0.115 63.252 63.100 0.061 0.000 0.763 161 P CB 0.939 32.672 31.700 0.056 0.000 0.807 162 L N 1.184 122.475 121.223 0.114 0.000 2.858 162 L HA 0.297 4.637 4.340 -0.000 0.000 0.251 162 L C 1.582 178.616 176.870 0.273 0.000 1.149 162 L CA 0.457 55.407 54.840 0.182 0.000 0.955 162 L CB -0.069 42.115 42.059 0.208 0.000 1.289 162 L HN 0.700 nan 8.230 nan 0.000 0.542 163 G N 0.837 109.748 108.800 0.186 0.000 2.157 163 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 163 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 163 G C 0.104 174.998 174.900 -0.010 0.000 0.979 163 G CA 0.210 45.459 45.100 0.247 0.000 0.650 163 G HN 0.506 nan 8.290 nan 0.000 0.529 164 N N 0.370 118.910 118.700 -0.267 0.000 2.406 164 N HA 0.581 5.321 4.740 -0.000 0.000 0.251 164 N C 1.659 177.006 175.510 -0.273 0.000 1.069 164 N CA 0.568 53.258 53.050 -0.601 0.000 0.947 164 N CB 0.587 38.804 38.487 -0.450 0.000 1.111 164 N HN 0.375 nan 8.380 nan 0.000 0.497 165 A N 3.322 125.991 122.820 -0.252 0.000 1.908 165 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 165 A C 1.995 179.519 177.584 -0.099 0.000 1.181 165 A CA 1.359 53.305 52.037 -0.151 0.000 0.627 165 A CB -0.545 18.378 19.000 -0.128 0.000 0.818 165 A HN 0.867 nan 8.150 nan 0.000 0.445 166 Q N -1.871 117.872 119.800 -0.095 0.000 2.172 166 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 166 Q C 1.777 177.753 176.000 -0.040 0.000 0.964 166 Q CA 1.318 57.084 55.803 -0.061 0.000 0.855 166 Q CB -0.053 28.654 28.738 -0.051 0.000 0.918 166 Q HN 0.543 nan 8.270 nan 0.000 0.444 167 M N -0.064 119.507 119.600 -0.048 0.000 2.545 167 M HA 0.015 4.495 4.480 -0.000 0.000 0.264 167 M C 1.203 177.542 176.300 0.064 0.000 1.155 167 M CA 0.669 55.967 55.300 -0.004 0.000 1.162 167 M CB -0.430 32.158 32.600 -0.020 0.000 1.330 167 M HN 0.082 nan 8.290 nan 0.000 0.479 168 D N 1.140 121.554 120.400 0.024 0.000 2.116 168 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 168 D C -0.782 175.561 176.300 0.071 0.000 0.998 168 D CA 1.566 55.594 54.000 0.048 0.000 0.836 168 D CB -1.642 39.166 40.800 0.013 0.000 0.951 168 D HN 0.240 nan 8.370 nan 0.000 0.449 169 P HA -0.035 nan 4.420 nan 0.000 0.222 169 P C 1.127 178.493 177.300 0.109 0.000 1.147 169 P CA 0.845 63.984 63.100 0.065 0.000 0.790 169 P CB -0.153 31.572 31.700 0.041 0.000 0.780 170 I N -5.941 114.730 120.570 0.168 0.000 3.877 170 I HA 0.519 4.689 4.170 -0.000 0.000 0.332 170 I C 0.648 176.990 176.117 0.376 0.000 1.525 170 I CA -0.890 60.573 61.300 0.273 0.000 1.146 170 I CB -0.125 38.081 38.000 0.345 0.000 1.137 170 I HN -0.265 nan 8.210 nan 0.000 0.424 171 A N 0.687 123.656 122.820 0.249 0.000 2.256 171 A HA 0.271 4.591 4.320 -0.000 0.000 0.276 171 A C 0.249 177.894 177.584 0.102 0.000 1.259 171 A CA -0.284 51.881 52.037 0.214 0.000 0.813 171 A CB 0.094 19.180 19.000 0.143 0.000 1.200 171 A HN 0.551 nan 8.150 nan 0.000 0.506 172 C N 0.397 119.728 119.300 0.051 0.000 2.663 172 C HA 0.128 4.588 4.460 -0.000 0.000 0.398 172 C C 1.768 176.751 174.990 -0.012 0.000 1.356 172 C CA 0.152 59.144 59.018 -0.045 0.000 1.629 172 C CB -1.993 25.710 27.740 -0.062 0.000 2.402 172 C HN 0.993 nan 8.230 nan 0.000 0.598 173 E N 2.846 123.075 120.200 0.048 0.000 2.110 173 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 173 E C 1.191 177.852 176.600 0.102 0.000 0.988 173 E CA 1.421 57.911 56.400 0.149 0.000 0.804 173 E CB 0.069 29.973 29.700 0.339 0.000 0.745 173 E HN 0.962 nan 8.360 nan 0.000 0.458 174 N N -1.598 117.023 118.700 -0.132 0.000 2.458 174 N HA 0.145 4.885 4.740 -0.000 0.000 0.274 174 N C 1.221 176.482 175.510 -0.416 0.000 1.242 174 N CA 0.120 52.996 53.050 -0.289 0.000 0.904 174 N CB 1.011 39.022 38.487 -0.793 0.000 1.206 174 N HN -0.010 nan 8.380 nan 0.000 0.510 175 G N 1.775 110.457 108.800 -0.196 0.000 2.485 175 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.221 175 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.221 175 G C 1.430 176.186 174.900 -0.239 0.000 1.115 175 G CA 1.214 46.193 45.100 -0.202 0.000 0.751 175 G HN 0.759 nan 8.290 nan 0.000 0.567 176 H N 0.817 119.789 119.070 -0.163 0.000 2.426 176 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 176 H C 2.342 177.586 175.328 -0.140 0.000 1.107 176 H CA 1.348 57.307 56.048 -0.149 0.000 1.298 176 H CB -0.443 29.258 29.762 -0.101 0.000 1.377 176 H HN 0.382 nan 8.280 nan 0.000 0.519 177 R N 0.053 120.114 120.500 -0.732 0.000 2.115 177 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 177 R C 2.517 178.661 176.300 -0.261 0.000 1.111 177 R CA 1.017 56.843 56.100 -0.458 0.000 0.976 177 R CB -0.096 29.877 30.300 -0.545 0.000 0.870 177 R HN 0.231 nan 8.270 nan 0.000 0.445 178 L N 0.360 121.424 121.223 -0.266 0.000 2.179 178 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 178 L C 1.671 178.443 176.870 -0.163 0.000 1.096 178 L CA 1.419 56.144 54.840 -0.192 0.000 0.779 178 L CB -0.232 41.712 42.059 -0.192 0.000 0.922 178 L HN 0.044 nan 8.230 nan 0.000 0.443 179 L N 0.083 121.180 121.223 -0.210 0.000 2.131 179 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 179 L C 2.690 179.539 176.870 -0.035 0.000 1.092 179 L CA 1.822 56.516 54.840 -0.245 0.000 0.759 179 L CB -1.682 40.093 42.059 -0.475 0.000 0.903 179 L HN 0.357 nan 8.230 nan 0.000 0.435 180 A N -1.101 121.702 122.820 -0.029 0.000 1.908 180 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 180 A C 2.175 179.782 177.584 0.038 0.000 1.181 180 A CA 1.474 53.524 52.037 0.022 0.000 0.627 180 A CB -0.644 18.359 19.000 0.006 0.000 0.818 180 A HN 0.302 nan 8.150 nan 0.000 0.445 181 L N -0.388 120.851 121.223 0.026 0.000 2.083 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 181 L C 2.616 179.577 176.870 0.151 0.000 1.083 181 L CA 1.345 56.253 54.840 0.114 0.000 0.752 181 L CB -0.929 41.126 42.059 -0.006 0.000 0.899 181 L HN 0.218 nan 8.230 nan 0.000 0.433 182 V N -0.469 119.486 119.914 0.069 0.000 2.343 182 V HA -0.297 3.822 4.120 -0.000 0.000 0.247 182 V C 2.392 178.540 176.094 0.091 0.000 1.051 182 V CA 1.697 64.048 62.300 0.085 0.000 1.036 182 V CB -0.564 31.337 31.823 0.129 0.000 0.654 182 V HN 0.485 nan 8.190 nan 0.000 0.451 183 E N -0.092 120.172 120.200 0.105 0.000 2.077 183 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 183 E C 2.451 179.022 176.600 -0.048 0.000 0.989 183 E CA 1.290 57.711 56.400 0.034 0.000 0.800 183 E CB -0.217 29.514 29.700 0.053 0.000 0.746 183 E HN 0.528 nan 8.360 nan 0.000 0.452 184 R N -0.305 120.142 120.500 -0.089 0.000 2.115 184 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 184 R C 0.087 176.068 176.300 -0.532 0.000 1.100 184 R CA 0.583 56.478 56.100 -0.342 0.000 0.980 184 R CB 0.153 30.153 30.300 -0.501 0.000 0.875 184 R HN 0.057 nan 8.270 nan 0.000 0.445 185 F N 0.299 120.181 119.950 -0.112 0.000 2.434 185 F HA 0.319 4.846 4.527 -0.000 0.000 0.367 185 F C -1.760 173.981 175.800 -0.098 0.000 1.093 185 F CA -2.708 55.217 58.000 -0.125 0.000 1.085 185 F CB 1.831 40.719 39.000 -0.186 0.000 1.322 185 F HN -0.228 nan 8.300 nan 0.000 0.452 186 P HA -0.148 nan 4.420 nan 0.000 0.221 186 P C 1.607 178.913 177.300 0.010 0.000 1.145 186 P CA 1.222 64.328 63.100 0.010 0.000 0.795 186 P CB 0.285 31.981 31.700 -0.007 0.000 0.775 187 S N -0.908 114.813 115.700 0.036 0.000 2.447 187 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 187 S C 0.853 175.416 174.600 -0.061 0.000 1.006 187 S CA 0.247 58.445 58.200 -0.003 0.000 0.957 187 S CB -0.731 62.474 63.200 0.008 0.000 0.773 187 S HN 0.053 nan 8.310 nan 0.000 0.507 188 L N 3.248 124.433 121.223 -0.063 0.000 2.385 188 L HA 0.242 4.582 4.340 -0.000 0.000 0.285 188 L C 1.053 177.829 176.870 -0.156 0.000 1.125 188 L CA 0.468 55.224 54.840 -0.139 0.000 0.890 188 L CB 0.164 42.146 42.059 -0.128 0.000 1.251 188 L HN 0.114 nan 8.230 nan 0.000 0.445 189 T N 0.962 115.384 114.554 -0.219 0.000 2.985 189 T HA 0.379 4.729 4.350 -0.000 0.000 0.254 189 T C 0.728 175.199 174.700 -0.382 0.000 1.021 189 T CA -0.329 61.631 62.100 -0.234 0.000 0.957 189 T CB 0.183 68.948 68.868 -0.173 0.000 1.047 189 T HN 0.376 nan 8.240 nan 0.000 0.511 190 R N 0.766 120.934 120.500 -0.553 0.000 2.628 190 R HA 0.650 4.990 4.340 -0.000 0.000 0.288 190 R C -1.455 174.347 176.300 -0.830 0.000 0.980 190 R CA -0.681 54.913 56.100 -0.844 0.000 0.891 190 R CB 2.123 31.669 30.300 -1.257 0.000 1.188 190 R HN 0.312 nan 8.270 nan 0.000 0.450 191 I N 3.300 123.351 120.570 -0.865 0.000 2.468 191 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 191 I C -0.968 174.714 176.117 -0.726 0.000 1.038 191 I CA -0.599 60.306 61.300 -0.658 0.000 1.083 191 I CB 1.121 38.902 38.000 -0.365 0.000 1.223 191 I HN 0.286 nan 8.210 nan 0.000 0.443 192 F N 4.866 124.616 119.950 -0.333 0.000 2.436 192 F HA 0.585 5.112 4.527 -0.000 0.000 0.340 192 F C 0.190 176.038 175.800 0.080 0.000 1.113 192 F CA -0.702 57.242 58.000 -0.094 0.000 1.022 192 F CB 1.520 40.499 39.000 -0.035 0.000 1.128 192 F HN 0.348 nan 8.300 nan 0.000 0.466 193 C N 1.233 120.718 119.300 0.308 0.000 2.779 193 C HA 0.883 5.343 4.460 -0.000 0.000 0.314 193 C C 0.870 175.955 174.990 0.158 0.000 1.231 193 C CA -0.821 58.312 59.018 0.192 0.000 1.652 193 C CB 1.248 29.036 27.740 0.080 0.000 2.198 193 C HN 1.020 nan 8.230 nan 0.000 0.483 194 G N -0.648 108.179 108.800 0.045 0.000 2.882 194 G HA2 0.472 4.432 3.960 -0.000 0.000 0.164 194 G HA3 0.472 4.432 3.960 -0.000 0.000 0.164 194 G C 0.368 175.151 174.900 -0.195 0.000 1.429 194 G CA 1.073 46.139 45.100 -0.056 0.000 1.059 194 G HN 1.110 nan 8.290 nan 0.000 0.581 195 H N -1.581 117.216 119.070 -0.454 0.000 4.843 195 H HA -0.199 4.357 4.556 0.000 0.000 0.075 195 H C 1.772 177.176 175.328 0.126 0.000 0.584 195 H CA 2.256 58.138 56.048 -0.277 0.000 1.038 195 H CB -1.251 28.169 29.762 -0.570 0.000 0.452 195 H HN 0.384 nan 8.280 nan 0.000 0.765 196 N N 1.089 119.830 118.700 0.068 0.000 2.463 196 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 196 N C -0.297 175.312 175.510 0.165 0.000 1.078 196 N CA 1.012 54.102 53.050 0.067 0.000 0.902 196 N CB -0.062 38.479 38.487 0.090 0.000 0.970 196 N HN 0.650 nan 8.380 nan 0.000 0.451 197 H N -0.869 118.170 119.070 -0.051 0.000 2.626 197 H HA -0.161 4.396 4.556 0.000 0.000 0.317 197 H C -0.546 174.768 175.328 -0.024 0.000 1.140 197 H CA 0.807 56.813 56.048 -0.071 0.000 1.134 197 H CB -1.421 28.250 29.762 -0.150 0.000 1.486 197 H HN 0.145 nan 8.280 nan 0.000 0.417 198 S N 0.428 116.177 115.700 0.083 0.000 2.556 198 S HA 0.318 4.788 4.470 -0.000 0.000 0.280 198 S C -1.074 173.562 174.600 0.059 0.000 1.141 198 S CA -0.994 57.255 58.200 0.082 0.000 0.883 198 S CB 1.587 64.867 63.200 0.133 0.000 1.103 198 S HN 0.254 nan 8.310 nan 0.000 0.453 199 L N 4.520 125.768 121.223 0.041 0.000 2.363 199 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 199 L C -0.298 176.602 176.870 0.048 0.000 1.106 199 L CA 0.919 55.782 54.840 0.039 0.000 0.859 199 L CB 0.099 42.169 42.059 0.019 0.000 1.223 199 L HN 0.747 nan 8.230 nan 0.000 0.446 200 T N 6.799 121.397 114.554 0.073 0.000 2.812 200 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 200 T C -0.304 174.439 174.700 0.072 0.000 0.990 200 T CA -0.510 61.633 62.100 0.071 0.000 0.960 200 T CB 1.245 70.196 68.868 0.139 0.000 0.948 200 T HN 0.602 nan 8.240 nan 0.000 0.438 201 M N 1.358 120.986 119.600 0.046 0.000 2.457 201 M HA 0.860 5.340 4.480 -0.000 0.000 0.300 201 M C -0.997 175.320 176.300 0.029 0.000 1.141 201 M CA -0.653 54.675 55.300 0.047 0.000 0.901 201 M CB 2.598 35.233 32.600 0.060 0.000 1.687 201 M HN 0.500 nan 8.290 nan 0.000 0.449 202 T N 0.495 115.062 114.554 0.022 0.000 2.762 202 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 202 T C -2.182 172.524 174.700 0.010 0.000 1.299 202 T CA -0.464 61.650 62.100 0.024 0.000 1.005 202 T CB 2.307 71.202 68.868 0.045 0.000 1.377 202 T HN 0.854 nan 8.240 nan 0.000 0.504 203 Q N 2.074 121.889 119.800 0.026 0.000 2.323 203 Q HA 0.381 4.721 4.340 -0.000 0.000 0.271 203 Q C -2.285 173.759 176.000 0.073 0.000 1.048 203 Q CA -0.653 55.159 55.803 0.015 0.000 0.792 203 Q CB 1.773 30.504 28.738 -0.011 0.000 1.280 203 Q HN 0.808 nan 8.270 nan 0.000 0.441 204 Y N 6.187 126.446 120.300 -0.068 0.000 2.332 204 Y HA 0.400 4.950 4.550 -0.000 0.000 0.326 204 Y C 0.302 176.165 175.900 -0.062 0.000 0.978 204 Y CA -0.176 57.890 58.100 -0.056 0.000 1.205 204 Y CB 0.637 39.063 38.460 -0.057 0.000 1.131 204 Y HN 0.904 nan 8.280 nan 0.000 0.462 205 R N 1.383 121.626 120.500 -0.428 0.000 3.793 205 R HA -0.321 4.019 4.340 -0.000 0.000 0.464 205 R C 1.458 177.683 176.300 -0.124 0.000 0.241 205 R CA 1.706 57.647 56.100 -0.265 0.000 1.464 205 R CB -1.275 28.879 30.300 -0.244 0.000 0.954 205 R HN 0.835 nan 8.270 nan 0.000 0.583 206 Q N 2.308 122.057 119.800 -0.086 0.000 2.451 206 Q HA 0.235 4.575 4.340 -0.000 0.000 0.206 206 Q C 0.262 176.214 176.000 -0.079 0.000 0.947 206 Q CA 1.284 57.045 55.803 -0.069 0.000 0.937 206 Q CB 0.372 29.075 28.738 -0.058 0.000 1.025 206 Q HN 0.510 nan 8.270 nan 0.000 0.511 207 A N 1.836 124.613 122.820 -0.071 0.000 2.289 207 A HA 0.511 4.831 4.320 -0.000 0.000 0.298 207 A C -0.656 176.852 177.584 -0.127 0.000 1.208 207 A CA -0.670 51.294 52.037 -0.122 0.000 0.845 207 A CB 0.298 19.234 19.000 -0.106 0.000 1.125 207 A HN 0.478 nan 8.150 nan 0.000 0.517 208 L N 3.987 125.090 121.223 -0.201 0.000 2.319 208 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 208 L C -0.883 175.786 176.870 -0.335 0.000 1.099 208 L CA -0.219 54.500 54.840 -0.202 0.000 0.828 208 L CB 0.254 42.215 42.059 -0.162 0.000 1.150 208 L HN 0.609 nan 8.230 nan 0.000 0.442 209 I N 4.663 125.105 120.570 -0.214 0.000 2.418 209 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 209 I C -0.367 175.689 176.117 -0.102 0.000 1.008 209 I CA -0.196 60.971 61.300 -0.223 0.000 1.104 209 I CB 1.808 39.730 38.000 -0.130 0.000 1.264 209 I HN 0.498 nan 8.210 nan 0.000 0.438 210 S N 3.832 119.495 115.700 -0.063 0.000 2.547 210 S HA 0.596 5.066 4.470 -0.000 0.000 0.281 210 S C -0.250 174.459 174.600 0.183 0.000 1.118 210 S CA -0.530 57.747 58.200 0.128 0.000 0.947 210 S CB 1.506 64.888 63.200 0.305 0.000 1.053 210 S HN 0.722 nan 8.310 nan 0.000 0.482 211 T N 2.268 116.902 114.554 0.134 0.000 2.874 211 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 211 T C -0.352 174.404 174.700 0.092 0.000 0.994 211 T CA -0.625 61.545 62.100 0.117 0.000 1.015 211 T CB 0.568 69.492 68.868 0.093 0.000 1.028 211 T HN 0.331 nan 8.240 nan 0.000 0.523 212 L N 2.014 123.255 121.223 0.030 0.000 2.330 212 L HA 0.567 4.907 4.340 -0.000 0.000 0.271 212 L C -2.281 174.549 176.870 -0.066 0.000 1.013 212 L CA -2.338 52.467 54.840 -0.057 0.000 0.816 212 L CB 1.555 43.498 42.059 -0.194 0.000 1.287 212 L HN 0.520 nan 8.230 nan 0.000 0.435 213 P HA 0.162 nan 4.420 nan 0.000 0.271 213 P C -0.303 176.905 177.300 -0.152 0.000 1.233 213 P CA -0.272 62.783 63.100 -0.075 0.000 0.789 213 P CB 0.460 32.126 31.700 -0.057 0.000 0.951 214 G N -0.652 108.025 108.800 -0.204 0.000 2.547 214 G HA2 0.331 4.291 3.960 -0.000 0.000 0.291 214 G HA3 0.331 4.291 3.960 -0.000 0.000 0.291 214 G C 0.922 175.731 174.900 -0.150 0.000 1.211 214 G CA -0.200 44.723 45.100 -0.295 0.000 0.950 214 G HN 0.500 nan 8.290 nan 0.000 0.504 215 T N -2.757 111.719 114.554 -0.130 0.000 3.055 215 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 215 T C 1.432 176.100 174.700 -0.054 0.000 1.111 215 T CA 1.287 63.337 62.100 -0.084 0.000 1.118 215 T CB 0.027 68.838 68.868 -0.095 0.000 0.909 215 T HN 0.187 nan 8.240 nan 0.000 0.501 216 V N 0.638 120.535 119.914 -0.029 0.000 4.213 216 V HA 0.263 4.383 4.120 -0.000 0.000 0.179 216 V C 0.679 176.842 176.094 0.116 0.000 1.148 216 V CA -0.298 62.027 62.300 0.041 0.000 1.346 216 V CB -0.406 31.441 31.823 0.040 0.000 1.703 216 V HN 0.638 nan 8.190 nan 0.000 0.525 217 H N 1.787 120.859 119.070 0.002 0.000 2.505 217 H HA 0.694 5.250 4.556 -0.000 0.000 0.351 217 H C -1.133 174.304 175.328 0.181 0.000 1.151 217 H CA -0.615 55.482 56.048 0.082 0.000 1.339 217 H CB 1.035 30.826 29.762 0.048 0.000 1.483 217 H HN 0.332 nan 8.280 nan 0.000 0.558 218 Q N 1.163 121.050 119.800 0.145 0.000 2.359 218 Q HA 0.526 4.866 4.340 -0.000 0.000 0.275 218 Q C -0.682 175.392 176.000 0.122 0.000 1.082 218 Q CA -1.266 54.602 55.803 0.108 0.000 0.849 218 Q CB 3.020 31.814 28.738 0.093 0.000 1.377 218 Q HN 0.487 nan 8.270 nan 0.000 0.452 219 V N 3.084 123.061 119.914 0.104 0.000 2.407 219 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 219 V C -2.180 173.984 176.094 0.117 0.000 1.018 219 V CA -1.629 60.728 62.300 0.094 0.000 0.842 219 V CB 1.759 33.587 31.823 0.009 0.000 0.996 219 V HN 0.623 nan 8.190 nan 0.000 0.426 220 P HA 0.098 nan 4.420 nan 0.000 0.272 220 P C -1.169 176.236 177.300 0.174 0.000 1.223 220 P CA -0.234 62.941 63.100 0.126 0.000 0.784 220 P CB 0.662 32.400 31.700 0.063 0.000 0.923 221 Y N 2.265 122.602 120.300 0.060 0.000 2.365 221 Y HA 0.340 4.890 4.550 -0.000 0.000 0.340 221 Y C -0.640 175.312 175.900 0.086 0.000 1.016 221 Y CA -0.240 57.904 58.100 0.073 0.000 1.196 221 Y CB 0.296 38.792 38.460 0.060 0.000 1.167 221 Y HN 0.358 nan 8.280 nan 0.000 0.509 222 C N 6.312 125.613 119.300 0.001 0.000 2.441 222 C HA 0.226 4.686 4.460 -0.000 0.000 0.318 222 C C 1.385 176.362 174.990 -0.022 0.000 1.222 222 C CA -0.650 58.424 59.018 0.094 0.000 1.474 222 C CB 1.096 28.907 27.740 0.118 0.000 2.125 222 C HN 1.033 nan 8.230 nan 0.000 0.479 223 H N 0.938 120.025 119.070 0.028 0.000 2.384 223 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 223 H C 1.780 177.106 175.328 -0.003 0.000 1.057 223 H CA 1.789 57.847 56.048 0.016 0.000 1.370 223 H CB 0.533 30.377 29.762 0.138 0.000 1.417 223 H HN 0.800 nan 8.280 nan 0.000 0.527 224 A N -0.026 122.802 122.820 0.013 0.000 2.013 224 A HA 0.027 4.347 4.320 -0.000 0.000 0.204 224 A C 0.625 178.194 177.584 -0.026 0.000 1.262 224 A CA -0.009 51.999 52.037 -0.049 0.000 0.800 224 A CB 0.218 19.220 19.000 0.004 0.000 0.909 224 A HN 0.280 nan 8.150 nan 0.000 0.472 225 D N 1.141 121.557 120.400 0.026 0.000 2.371 225 D HA 0.201 4.841 4.640 -0.000 0.000 0.256 225 D C 1.133 177.430 176.300 -0.006 0.000 1.193 225 D CA 0.948 54.971 54.000 0.039 0.000 0.881 225 D CB 1.144 42.026 40.800 0.136 0.000 1.143 225 D HN 0.276 nan 8.370 nan 0.000 0.473 226 T N -0.157 114.365 114.554 -0.054 0.000 3.086 226 T HA 0.065 4.415 4.350 -0.000 0.000 0.250 226 T C 0.308 174.912 174.700 -0.159 0.000 1.074 226 T CA -0.598 61.449 62.100 -0.088 0.000 0.988 226 T CB -0.081 68.744 68.868 -0.071 0.000 0.988 226 T HN 0.161 nan 8.240 nan 0.000 0.530 227 D N 4.577 124.827 120.400 -0.250 0.000 2.658 227 D HA 0.081 4.721 4.640 -0.000 0.000 0.230 227 D C -2.234 173.710 176.300 -0.593 0.000 1.118 227 D CA -0.873 52.835 54.000 -0.487 0.000 0.848 227 D CB 0.765 41.078 40.800 -0.811 0.000 1.160 227 D HN 0.256 nan 8.370 nan 0.000 0.497 228 P HA 0.105 nan 4.420 nan 0.000 0.232 228 P C -0.979 176.232 177.300 -0.148 0.000 1.814 228 P CA -0.364 62.612 63.100 -0.208 0.000 1.085 228 P CB -0.351 31.290 31.700 -0.099 0.000 1.901 229 Y N 2.902 123.205 120.300 0.004 0.000 2.314 229 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 229 Y C 1.049 176.994 175.900 0.075 0.000 1.266 229 Y CA 0.188 58.273 58.100 -0.025 0.000 1.391 229 Y CB 0.448 38.883 38.460 -0.043 0.000 1.306 229 Y HN 0.350 nan 8.280 nan 0.000 0.558 230 Y N -1.057 119.366 120.300 0.205 0.000 2.625 230 Y HA 0.736 5.286 4.550 0.000 0.000 0.338 230 Y C -1.710 174.290 175.900 0.165 0.000 1.123 230 Y CA -1.803 56.392 58.100 0.158 0.000 1.046 230 Y CB 1.682 40.255 38.460 0.188 0.000 1.299 230 Y HN 0.566 nan 8.280 nan 0.000 0.464 231 D N 0.049 120.630 120.400 0.302 0.000 2.643 231 D HA 0.351 4.991 4.640 -0.000 0.000 0.283 231 D C -1.494 174.961 176.300 0.259 0.000 1.242 231 D CA -0.751 53.357 54.000 0.180 0.000 0.863 231 D CB 1.328 42.166 40.800 0.064 0.000 1.382 231 D HN 0.687 nan 8.370 nan 0.000 0.444 232 L N 1.111 122.450 121.223 0.193 0.000 3.073 232 L HA 0.311 4.651 4.340 -0.000 0.000 0.242 232 L C 0.418 177.353 176.870 0.108 0.000 1.317 232 L CA -0.521 54.420 54.840 0.168 0.000 1.081 232 L CB -0.253 41.908 42.059 0.169 0.000 1.456 232 L HN 0.524 nan 8.230 nan 0.000 0.525 233 S N -0.717 115.038 115.700 0.090 0.000 2.580 233 S HA 0.308 4.778 4.470 -0.000 0.000 0.266 233 S C -2.318 172.312 174.600 0.050 0.000 1.354 233 S CA -1.062 57.173 58.200 0.059 0.000 1.008 233 S CB 0.036 63.263 63.200 0.046 0.000 0.898 233 S HN 0.035 nan 8.310 nan 0.000 0.555 234 P HA 0.354 nan 4.420 nan 0.000 0.268 234 P C -0.841 176.462 177.300 0.006 0.000 1.205 234 P CA -0.136 62.975 63.100 0.019 0.000 0.771 234 P CB 0.308 32.012 31.700 0.007 0.000 0.858 235 A N 2.415 125.233 122.820 -0.003 0.000 2.295 235 A HA 0.728 5.048 4.320 -0.000 0.000 0.318 235 A C 0.067 177.632 177.584 -0.032 0.000 1.134 235 A CA -0.071 51.955 52.037 -0.018 0.000 0.827 235 A CB 0.482 19.471 19.000 -0.018 0.000 1.136 235 A HN 0.602 nan 8.150 nan 0.000 0.493 236 S N -0.712 114.965 115.700 -0.039 0.000 2.688 236 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 236 S C -0.319 174.252 174.600 -0.048 0.000 1.175 236 S CA -0.148 58.031 58.200 -0.035 0.000 0.818 236 S CB 0.675 63.849 63.200 -0.043 0.000 1.157 236 S HN 2.100 nan 8.310 nan 0.000 0.482 237 C N 0.067 119.345 119.300 -0.036 0.000 3.044 237 C HA 0.915 5.375 4.460 -0.000 0.000 0.315 237 C C -1.093 173.792 174.990 -0.175 0.000 1.320 237 C CA -0.869 58.085 59.018 -0.107 0.000 1.582 237 C CB 0.293 27.983 27.740 -0.084 0.000 2.039 237 C HN 0.845 nan 8.230 nan 0.000 0.466 238 L N 2.264 123.303 121.223 -0.307 0.000 2.307 238 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 238 L C -0.074 176.412 176.870 -0.640 0.000 1.023 238 L CA -0.458 54.104 54.840 -0.464 0.000 0.810 238 L CB 1.511 43.243 42.059 -0.544 0.000 1.231 238 L HN 0.706 nan 8.230 nan 0.000 0.423 239 M N 3.712 122.817 119.600 -0.825 0.000 2.264 239 M HA 0.331 4.811 4.480 -0.000 0.000 0.352 239 M C -0.776 174.970 176.300 -0.922 0.000 1.173 239 M CA -0.301 54.451 55.300 -0.913 0.000 1.075 239 M CB 0.901 32.761 32.600 -1.234 0.000 1.621 239 M HN 0.513 nan 8.290 nan 0.000 0.457 240 H N 1.438 120.259 119.070 -0.415 0.000 2.481 240 H HA 0.587 5.143 4.556 -0.000 0.000 0.333 240 H C -0.506 174.480 175.328 -0.570 0.000 1.066 240 H CA -0.628 55.139 56.048 -0.468 0.000 1.209 240 H CB 1.867 31.380 29.762 -0.416 0.000 1.445 240 H HN 0.482 nan 8.280 nan 0.000 0.488 241 R N 2.469 122.730 120.500 -0.397 0.000 2.621 241 R HA 0.232 4.572 4.340 -0.000 0.000 0.292 241 R C -1.088 175.004 176.300 -0.347 0.000 0.969 241 R CA -1.116 54.800 56.100 -0.307 0.000 0.887 241 R CB 1.459 31.741 30.300 -0.030 0.000 1.180 241 R HN 0.523 nan 8.270 nan 0.000 0.450 242 Q N 2.843 122.466 119.800 -0.296 0.000 2.323 242 Q HA 0.224 4.564 4.340 -0.000 0.000 0.257 242 Q C -1.379 174.599 176.000 -0.037 0.000 1.022 242 Q CA -0.010 55.714 55.803 -0.131 0.000 0.919 242 Q CB 1.172 29.864 28.738 -0.077 0.000 1.220 242 Q HN 0.366 nan 8.270 nan 0.000 0.427 243 V N 5.636 125.555 119.914 0.010 0.000 2.284 243 V HA 0.577 4.697 4.120 -0.000 0.000 0.274 243 V C 1.054 177.174 176.094 0.043 0.000 1.023 243 V CA 0.122 62.437 62.300 0.024 0.000 0.808 243 V CB 0.180 32.019 31.823 0.028 0.000 1.035 243 V HN 1.040 nan 8.190 nan 0.000 0.445 244 G N 4.808 113.632 108.800 0.040 0.000 2.685 244 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.329 244 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.329 244 G C 0.769 175.709 174.900 0.065 0.000 1.271 244 G CA 0.713 45.842 45.100 0.048 0.000 1.003 244 G HN 0.604 nan 8.290 nan 0.000 0.549 245 E N 1.510 121.749 120.200 0.066 0.000 2.482 245 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 245 E C 0.987 177.650 176.600 0.106 0.000 1.047 245 E CA 0.679 57.126 56.400 0.079 0.000 0.869 245 E CB 0.059 29.796 29.700 0.061 0.000 0.836 245 E HN 0.534 nan 8.360 nan 0.000 0.520 246 Q N 0.257 120.123 119.800 0.111 0.000 2.241 246 Q HA 0.123 4.463 4.340 -0.000 0.000 0.254 246 Q C -0.359 175.776 176.000 0.225 0.000 0.917 246 Q CA -0.336 55.559 55.803 0.154 0.000 0.919 246 Q CB 1.584 30.395 28.738 0.122 0.000 1.237 246 Q HN 0.205 nan 8.270 nan 0.000 0.434 247 W N 4.718 126.059 121.300 0.068 0.000 2.331 247 W HA 0.411 5.071 4.660 -0.000 0.000 0.306 247 W C -1.522 175.076 176.519 0.132 0.000 1.162 247 W CA -0.576 56.826 57.345 0.095 0.000 1.232 247 W CB 0.733 30.246 29.460 0.088 0.000 1.235 247 W HN 0.241 nan 8.180 nan 0.000 0.479 248 V N 6.155 126.200 119.914 0.217 0.000 2.448 248 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 248 V C -0.094 176.155 176.094 0.258 0.000 1.025 248 V CA -0.576 61.880 62.300 0.260 0.000 0.859 248 V CB 1.684 33.607 31.823 0.167 0.000 0.988 248 V HN 0.508 nan 8.190 nan 0.000 0.431 249 S N 4.428 120.342 115.700 0.355 0.000 2.482 249 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 249 S C -1.101 173.606 174.600 0.178 0.000 1.091 249 S CA -0.590 57.730 58.200 0.200 0.000 1.057 249 S CB 1.317 64.705 63.200 0.314 0.000 1.031 249 S HN 0.729 nan 8.310 nan 0.000 0.485 250 Y N -0.182 120.097 120.300 -0.036 0.000 2.524 250 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 250 Y C -0.481 175.391 175.900 -0.046 0.000 1.005 250 Y CA -1.322 56.764 58.100 -0.023 0.000 1.025 250 Y CB 0.880 39.332 38.460 -0.014 0.000 1.275 250 Y HN 0.563 nan 8.280 nan 0.000 0.460 251 Q N 3.297 123.154 119.800 0.095 0.000 2.304 251 Q HA 0.115 4.455 4.340 -0.000 0.000 0.260 251 Q C -1.169 174.894 176.000 0.105 0.000 0.965 251 Q CA -0.262 55.553 55.803 0.020 0.000 0.898 251 Q CB 0.471 29.216 28.738 0.012 0.000 1.196 251 Q HN 0.889 nan 8.270 nan 0.000 0.402 252 H N 3.090 122.125 119.070 -0.060 0.000 2.587 252 H HA 0.208 4.764 4.556 0.000 0.000 0.325 252 H C -1.155 174.160 175.328 -0.022 0.000 1.012 252 H CA -0.346 55.696 56.048 -0.009 0.000 1.213 252 H CB 1.585 31.320 29.762 -0.044 0.000 1.431 252 H HN 0.682 nan 8.280 nan 0.000 0.492 253 S N 4.138 119.655 115.700 -0.305 0.000 2.549 253 S HA 0.103 4.573 4.470 -0.000 0.000 0.283 253 S C 1.092 175.598 174.600 -0.157 0.000 1.320 253 S CA -0.479 57.609 58.200 -0.187 0.000 1.058 253 S CB 0.249 63.335 63.200 -0.189 0.000 0.882 253 S HN 0.728 nan 8.310 nan 0.000 0.498 254 L N 3.625 124.810 121.223 -0.064 0.000 2.728 254 L HA 0.379 4.719 4.340 -0.000 0.000 0.238 254 L C 1.061 177.820 176.870 -0.184 0.000 1.143 254 L CA -0.310 54.487 54.840 -0.072 0.000 0.937 254 L CB -0.325 41.718 42.059 -0.027 0.000 1.225 254 L HN 0.687 nan 8.230 nan 0.000 0.507 255 A N -0.847 121.908 122.820 -0.108 0.000 2.287 255 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 255 A C -0.467 176.992 177.584 -0.208 0.000 1.091 255 A CA -0.239 51.727 52.037 -0.118 0.000 0.817 255 A CB 0.164 19.193 19.000 0.049 0.000 1.069 255 A HN 0.197 nan 8.150 nan 0.000 0.492 256 H N 0.504 119.601 119.070 0.045 0.000 2.519 256 H HA 0.481 5.037 4.556 -0.000 0.000 0.316 256 H C -1.207 174.088 175.328 -0.055 0.000 1.065 256 H CA 0.334 56.313 56.048 -0.114 0.000 1.264 256 H CB 0.612 30.324 29.762 -0.083 0.000 1.413 256 H HN 0.650 nan 8.280 nan 0.000 0.465 257 Y N -0.275 120.060 120.300 0.058 0.000 2.609 257 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 257 Y C -0.471 175.425 175.900 -0.007 0.000 1.058 257 Y CA -1.733 56.384 58.100 0.029 0.000 1.055 257 Y CB 0.485 38.949 38.460 0.007 0.000 1.292 257 Y HN 0.575 nan 8.280 nan 0.000 0.476 258 A N 1.363 124.306 122.820 0.205 0.000 2.440 258 A HA 0.656 4.976 4.320 -0.000 0.000 0.251 258 A C 0.757 178.233 177.584 -0.181 0.000 1.089 258 A CA 0.683 52.757 52.037 0.062 0.000 0.779 258 A CB -0.954 18.223 19.000 0.294 0.000 1.022 258 A HN 2.228 nan 8.150 nan 0.000 0.492 259 G N 1.849 110.177 108.800 -0.786 0.000 2.462 259 G HA2 0.207 4.167 3.960 -0.000 0.000 0.685 259 G HA3 0.207 4.167 3.960 -0.000 0.000 0.685 259 G C -2.764 171.827 174.900 -0.515 0.000 1.295 259 G CA -0.331 44.050 45.100 -1.199 0.000 0.941 259 G HN 1.057 nan 8.290 nan 0.000 0.554 260 P HA 0.630 nan 4.420 nan 0.000 0.281 260 P C -0.413 176.653 177.300 -0.389 0.000 1.264 260 P CA -0.510 62.433 63.100 -0.262 0.000 0.824 260 P CB 0.917 32.607 31.700 -0.017 0.000 1.092 261 W N -0.220 121.120 121.300 0.067 0.000 2.869 261 W HA 0.492 5.152 4.660 -0.000 0.000 0.345 261 W C -0.487 176.068 176.519 0.061 0.000 1.191 261 W CA -0.794 56.583 57.345 0.053 0.000 1.104 261 W CB 1.131 30.618 29.460 0.045 0.000 1.471 261 W HN 0.075 nan 8.180 nan 0.000 0.612 262 L N 1.488 122.894 121.223 0.306 0.000 2.296 262 L HA 0.234 4.574 4.340 -0.000 0.000 0.286 262 L C -0.246 176.739 176.870 0.192 0.000 1.023 262 L CA -1.085 53.880 54.840 0.207 0.000 0.812 262 L CB 0.896 43.037 42.059 0.137 0.000 1.223 262 L HN 0.270 nan 8.230 nan 0.000 0.421 263 Y N 3.960 124.311 120.300 0.084 0.000 2.712 263 Y HA -0.001 4.549 4.550 -0.000 0.000 0.333 263 Y C -0.045 175.875 175.900 0.034 0.000 1.225 263 Y CA 0.456 58.585 58.100 0.048 0.000 1.499 263 Y CB 0.442 38.924 38.460 0.036 0.000 1.288 263 Y HN 0.513 nan 8.280 nan 0.000 0.575 264 D N 5.307 125.235 120.400 -0.787 0.000 2.855 264 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 264 D C 0.248 176.079 176.300 -0.781 0.000 1.277 264 D CA -0.359 53.307 54.000 -0.557 0.000 0.918 264 D CB 1.600 42.253 40.800 -0.246 0.000 1.462 264 D HN 0.889 nan 8.370 nan 0.000 0.559 265 E N 2.822 122.708 120.200 -0.523 0.000 2.118 265 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 265 E C 0.925 177.415 176.600 -0.183 0.000 0.992 265 E CA 1.300 57.533 56.400 -0.277 0.000 0.804 265 E CB 0.270 29.960 29.700 -0.016 0.000 0.741 265 E HN 0.387 nan 8.360 nan 0.000 0.458 266 N N 0.078 118.685 118.700 -0.155 0.000 2.409 266 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 266 N C 1.815 177.257 175.510 -0.113 0.000 1.032 266 N CA 0.654 53.643 53.050 -0.101 0.000 0.898 266 N CB 0.084 38.530 38.487 -0.069 0.000 0.971 266 N HN 0.304 nan 8.380 nan 0.000 0.441 267 I N 0.035 120.507 120.570 -0.164 0.000 2.353 267 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 267 I C 2.390 178.420 176.117 -0.145 0.000 1.119 267 I CA 0.589 61.799 61.300 -0.149 0.000 1.417 267 I CB -0.075 37.825 38.000 -0.167 0.000 1.078 267 I HN 0.033 nan 8.210 nan 0.000 0.421 268 S N -0.378 115.204 115.700 -0.196 0.000 2.355 268 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 268 S C 0.978 175.554 174.600 -0.039 0.000 1.031 268 S CA 0.906 59.046 58.200 -0.099 0.000 0.993 268 S CB -0.024 63.147 63.200 -0.048 0.000 0.859 268 S HN 0.471 nan 8.310 nan 0.000 0.453 269 C N 3.225 122.500 119.300 -0.042 0.000 3.002 269 C HA 0.527 4.987 4.460 -0.000 0.000 0.248 269 C C -2.570 172.403 174.990 -0.028 0.000 1.153 269 C CA -1.658 57.349 59.018 -0.018 0.000 1.502 269 C CB 0.212 27.956 27.740 0.007 0.000 1.805 269 C HN 0.456 nan 8.230 nan 0.000 0.450 270 P HA 0.506 nan 4.420 nan 0.000 0.277 270 P C 0.119 177.405 177.300 -0.023 0.000 1.240 270 P CA 0.395 63.475 63.100 -0.034 0.000 0.798 270 P CB 0.938 32.616 31.700 -0.037 0.000 0.979 271 T N 0.000 114.541 114.554 -0.021 0.000 3.816 271 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658