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 1pl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQKVVSIGD INVANDLPFV LFGGMNVLES RDLAMRICEH YVTVTQKLGI DATA SEQUENCE PYVFKASFDK ANRSSIHSYR GPGLEEGMKI FQELKQTFGV KIITDVHEPS DATA SEQUENCE QAQPVADVVD VIQLPAFLAR QTDLVEAMAK TGAVINVKKP QFVSPGQMGN DATA SEQUENCE IVDKFKEGGN EKVILCDRGA NFGYDNLVVD MLGFSIMKKV SGNSPVIFDV DATA SEQUENCE THALQXXXXX XXXXXXXRAQ VAELARAGMA VGLAGLFIEA HPDPEHAKCD DATA SEQUENCE GPSALPLAKL EPFLKQMKAI DDLVKGFEEL DTSK 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.970 123.375 120.400 0.009 0.000 2.098 2 K HA 0.708 5.028 4.320 0.000 0.000 0.261 2 K C -0.682 175.925 176.600 0.011 0.000 0.987 2 K CA -0.923 55.370 56.287 0.010 0.000 0.916 2 K CB 1.154 33.659 32.500 0.009 0.000 1.039 2 K HN 0.588 nan 8.250 nan 0.000 0.455 3 Q N 1.521 121.329 119.800 0.013 0.000 2.260 3 Q HA 0.122 4.462 4.340 0.000 0.000 0.238 3 Q C -0.560 175.447 176.000 0.012 0.000 0.948 3 Q CA -0.485 55.327 55.803 0.014 0.000 0.895 3 Q CB 1.426 30.175 28.738 0.018 0.000 1.218 3 Q HN 0.639 nan 8.270 nan 0.000 0.470 4 K N -0.141 120.266 120.400 0.011 0.000 2.126 4 K HA 0.403 4.723 4.320 0.000 0.000 0.257 4 K C -1.099 175.508 176.600 0.012 0.000 1.007 4 K CA -0.406 55.887 56.287 0.009 0.000 0.928 4 K CB 0.909 33.412 32.500 0.006 0.000 1.013 4 K HN 0.305 nan 8.250 nan 0.000 0.473 5 V N 3.323 123.243 119.914 0.010 0.000 2.483 5 V HA 0.297 4.417 4.120 0.000 0.000 0.297 5 V C -0.794 175.307 176.094 0.010 0.000 1.027 5 V CA -0.906 61.402 62.300 0.013 0.000 0.855 5 V CB 1.723 33.551 31.823 0.009 0.000 0.995 5 V HN 0.633 nan 8.190 nan 0.000 0.424 6 V N 3.326 123.250 119.914 0.017 0.000 2.737 6 V HA 0.142 4.262 4.120 0.000 0.000 0.320 6 V C 0.854 176.961 176.094 0.021 0.000 1.174 6 V CA -0.368 61.939 62.300 0.013 0.000 1.355 6 V CB 0.630 32.457 31.823 0.006 0.000 1.558 6 V HN 1.023 nan 8.190 nan 0.000 0.618 7 S N 1.219 116.926 115.700 0.012 0.000 2.702 7 S HA 0.156 4.626 4.470 0.000 0.000 0.314 7 S C -0.182 174.419 174.600 0.001 0.000 1.244 7 S CA 0.193 58.396 58.200 0.004 0.000 1.058 7 S CB -0.057 63.142 63.200 -0.002 0.000 0.783 7 S HN 0.460 nan 8.310 nan 0.000 0.503 8 I N 4.427 124.992 120.570 -0.008 0.000 2.313 8 I HA 0.471 4.641 4.170 0.000 0.000 0.286 8 I C 1.341 177.441 176.117 -0.029 0.000 1.091 8 I CA 0.263 61.553 61.300 -0.016 0.000 1.216 8 I CB -0.396 37.586 38.000 -0.031 0.000 1.434 8 I HN 1.155 nan 8.210 nan 0.000 0.487 9 G N 5.348 114.137 108.800 -0.017 0.000 2.556 9 G HA2 -0.354 3.606 3.960 0.000 0.000 0.283 9 G HA3 -0.354 3.606 3.960 0.000 0.000 0.283 9 G C 0.725 175.613 174.900 -0.020 0.000 1.177 9 G CA 0.393 45.483 45.100 -0.017 0.000 0.978 9 G HN 0.752 nan 8.290 nan 0.000 0.554 10 D N 1.054 121.441 120.400 -0.022 0.000 2.371 10 D HA 0.040 4.680 4.640 0.000 0.000 0.234 10 D C 1.138 177.418 176.300 -0.033 0.000 1.049 10 D CA 0.580 54.566 54.000 -0.023 0.000 0.907 10 D CB -0.241 40.547 40.800 -0.019 0.000 0.891 10 D HN 0.622 nan 8.370 nan 0.000 0.531 11 I N 0.576 121.120 120.570 -0.043 0.000 2.359 11 I HA 0.196 4.366 4.170 0.000 0.000 0.294 11 I C -0.289 175.804 176.117 -0.039 0.000 0.987 11 I CA -0.810 60.455 61.300 -0.059 0.000 1.225 11 I CB 1.167 39.106 38.000 -0.101 0.000 1.366 11 I HN -0.295 nan 8.210 nan 0.000 0.466 12 N N 5.126 123.805 118.700 -0.035 0.000 2.621 12 N HA 0.311 5.051 4.740 0.000 0.000 0.237 12 N C -0.859 174.650 175.510 -0.001 0.000 0.997 12 N CA -0.246 52.795 53.050 -0.014 0.000 0.918 12 N CB 1.520 39.999 38.487 -0.013 0.000 1.122 12 N HN 0.240 nan 8.380 nan 0.000 0.510 13 V N 1.459 121.387 119.914 0.024 0.000 2.461 13 V HA 0.832 4.952 4.120 0.000 0.000 0.275 13 V C 0.364 176.494 176.094 0.059 0.000 1.047 13 V CA -0.315 62.026 62.300 0.068 0.000 0.955 13 V CB 0.519 32.426 31.823 0.139 0.000 0.988 13 V HN 0.718 nan 8.190 nan 0.000 0.471 14 A N 3.621 126.479 122.820 0.063 0.000 2.586 14 A HA 0.448 4.768 4.320 0.000 0.000 0.291 14 A C 0.318 177.934 177.584 0.053 0.000 1.062 14 A CA -0.555 51.510 52.037 0.047 0.000 0.666 14 A CB 0.801 19.819 19.000 0.029 0.000 1.281 14 A HN 0.667 nan 8.150 nan 0.000 0.421 15 N N -0.197 118.527 118.700 0.041 0.000 2.331 15 N HA -0.150 4.590 4.740 0.000 0.000 0.180 15 N C 0.573 176.105 175.510 0.036 0.000 1.019 15 N CA 1.500 54.572 53.050 0.037 0.000 0.881 15 N CB 0.108 38.611 38.487 0.027 0.000 0.972 15 N HN 0.776 nan 8.380 nan 0.000 0.435 16 D N -0.229 120.190 120.400 0.032 0.000 2.366 16 D HA 0.012 4.652 4.640 0.000 0.000 0.205 16 D C 0.580 176.896 176.300 0.026 0.000 1.022 16 D CA -0.021 53.997 54.000 0.030 0.000 0.868 16 D CB -0.130 40.685 40.800 0.024 0.000 0.953 16 D HN -0.056 nan 8.370 nan 0.000 0.514 17 L N 0.811 122.049 121.223 0.026 0.000 2.475 17 L HA 0.341 4.681 4.340 0.000 0.000 0.250 17 L C -2.028 174.856 176.870 0.024 0.000 1.224 17 L CA -2.063 52.786 54.840 0.015 0.000 0.821 17 L CB -0.286 41.780 42.059 0.011 0.000 1.141 17 L HN -0.161 nan 8.230 nan 0.000 0.494 18 P HA 0.081 nan 4.420 nan 0.000 0.271 18 P C -0.879 176.425 177.300 0.006 0.000 1.218 18 P CA -0.324 62.769 63.100 -0.012 0.000 0.780 18 P CB 0.213 31.862 31.700 -0.085 0.000 0.901 19 F N 2.314 122.266 119.950 0.004 0.000 2.602 19 F HA 0.239 4.766 4.527 0.000 0.000 0.367 19 F C -0.641 175.177 175.800 0.029 0.000 1.126 19 F CA -0.411 57.606 58.000 0.028 0.000 1.321 19 F CB 0.058 39.075 39.000 0.028 0.000 1.094 19 F HN -0.028 nan 8.300 nan 0.000 0.594 20 V N 6.840 126.886 119.914 0.221 0.000 2.398 20 V HA 0.280 4.400 4.120 0.000 0.000 0.286 20 V C -0.298 175.974 176.094 0.297 0.000 1.026 20 V CA -0.832 61.476 62.300 0.014 0.000 0.868 20 V CB 1.290 33.061 31.823 -0.087 0.000 0.982 20 V HN 0.849 nan 8.190 nan 0.000 0.443 21 L N 5.749 127.089 121.223 0.195 0.000 2.276 21 L HA 0.497 4.838 4.340 0.000 0.000 0.286 21 L C -0.533 176.369 176.870 0.053 0.000 1.061 21 L CA 0.343 55.418 54.840 0.392 0.000 0.807 21 L CB 0.557 42.916 42.059 0.500 0.000 1.177 21 L HN 0.537 nan 8.230 nan 0.000 0.429 22 F N 4.868 124.806 119.950 -0.019 0.000 2.732 22 F HA 0.435 4.962 4.527 0.000 0.000 0.312 22 F C 1.233 176.731 175.800 -0.504 0.000 1.240 22 F CA -0.509 57.330 58.000 -0.269 0.000 1.211 22 F CB -0.276 38.662 39.000 -0.103 0.000 1.331 22 F HN 0.590 nan 8.300 nan 0.000 0.537 23 G N -0.141 108.514 108.800 -0.241 0.000 2.479 23 G HA2 0.513 4.473 3.960 0.000 0.000 0.275 23 G HA3 0.513 4.473 3.960 0.000 0.000 0.275 23 G C 0.476 174.938 174.900 -0.729 0.000 1.421 23 G CA 0.349 45.172 45.100 -0.463 0.000 1.059 23 G HN 0.819 nan 8.290 nan 0.000 0.535 24 G N -1.518 106.807 108.800 -0.791 0.000 2.240 24 G HA2 0.435 4.395 3.960 0.000 0.000 0.199 24 G HA3 0.435 4.395 3.960 0.000 0.000 0.199 24 G C -0.406 174.466 174.900 -0.048 0.000 1.342 24 G CA 0.157 44.962 45.100 -0.490 0.000 1.145 24 G HN 1.456 nan 8.290 nan 0.000 0.477 25 M N -0.871 118.609 119.600 -0.201 0.000 2.744 25 M HA 0.643 5.123 4.480 0.000 0.000 0.283 25 M C 0.444 176.705 176.300 -0.065 0.000 1.275 25 M CA -0.868 54.415 55.300 -0.028 0.000 0.796 25 M CB 1.793 34.440 32.600 0.078 0.000 1.739 25 M HN 0.581 nan 8.290 nan 0.000 0.454 26 N N 0.576 119.284 118.700 0.014 0.000 2.202 26 N HA 0.113 4.853 4.740 0.000 0.000 0.191 26 N C -0.258 175.295 175.510 0.072 0.000 1.054 26 N CA 1.158 54.223 53.050 0.024 0.000 0.877 26 N CB 0.353 38.861 38.487 0.035 0.000 1.057 26 N HN 0.526 nan 8.380 nan 0.000 0.456 27 V N 1.693 121.672 119.914 0.108 0.000 2.713 27 V HA 0.354 4.474 4.120 0.000 0.000 0.307 27 V C 0.406 176.595 176.094 0.158 0.000 1.052 27 V CA -0.659 61.717 62.300 0.125 0.000 0.967 27 V CB 1.997 33.905 31.823 0.140 0.000 1.019 27 V HN 0.192 nan 8.190 nan 0.000 0.459 28 L N 3.119 124.439 121.223 0.161 0.000 2.404 28 L HA 0.221 4.561 4.340 0.000 0.000 0.277 28 L C 1.298 178.290 176.870 0.204 0.000 1.184 28 L CA 0.133 55.075 54.840 0.171 0.000 1.013 28 L CB 0.086 42.219 42.059 0.123 0.000 1.318 28 L HN 0.793 nan 8.230 nan 0.000 0.435 29 E N 1.179 121.507 120.200 0.213 0.000 2.001 29 E HA -0.098 4.252 4.350 0.000 0.000 0.195 29 E C 0.314 177.025 176.600 0.186 0.000 1.002 29 E CA 1.294 57.834 56.400 0.234 0.000 0.819 29 E CB 0.159 29.962 29.700 0.172 0.000 0.769 29 E HN 0.633 nan 8.360 nan 0.000 0.454 30 S N -0.783 114.993 115.700 0.127 0.000 2.537 30 S HA 0.372 4.842 4.470 0.000 0.000 0.270 30 S C 0.194 174.841 174.600 0.078 0.000 1.142 30 S CA -0.973 57.283 58.200 0.094 0.000 0.870 30 S CB 2.112 65.353 63.200 0.069 0.000 1.112 30 S HN 0.214 nan 8.310 nan 0.000 0.466 31 R N 1.513 122.050 120.500 0.062 0.000 2.103 31 R HA -0.099 4.241 4.340 0.000 0.000 0.242 31 R C 0.915 177.249 176.300 0.057 0.000 1.142 31 R CA 2.028 58.162 56.100 0.057 0.000 0.960 31 R CB -1.429 28.895 30.300 0.041 0.000 0.858 31 R HN 0.629 nan 8.270 nan 0.000 0.439 32 D N 0.158 120.587 120.400 0.048 0.000 2.239 32 D HA -0.156 4.484 4.640 0.000 0.000 0.202 32 D C 1.645 177.969 176.300 0.040 0.000 0.993 32 D CA 1.422 55.447 54.000 0.042 0.000 0.874 32 D CB -0.046 40.774 40.800 0.034 0.000 0.922 32 D HN 0.260 nan 8.370 nan 0.000 0.464 33 L N 0.324 121.573 121.223 0.044 0.000 2.200 33 L HA 0.216 4.556 4.340 0.000 0.000 0.200 33 L C 2.191 179.090 176.870 0.048 0.000 1.072 33 L CA 1.296 56.154 54.840 0.030 0.000 0.787 33 L CB -0.832 41.242 42.059 0.026 0.000 0.957 33 L HN -0.082 nan 8.230 nan 0.000 0.459 34 A N 0.221 123.096 122.820 0.092 0.000 1.915 34 A HA -0.307 4.013 4.320 0.000 0.000 0.220 34 A C 2.265 179.876 177.584 0.045 0.000 1.198 34 A CA 2.790 54.923 52.037 0.160 0.000 0.647 34 A CB -0.737 18.371 19.000 0.180 0.000 0.825 34 A HN 0.580 nan 8.150 nan 0.000 0.456 35 M N -1.815 117.791 119.600 0.010 0.000 2.200 35 M HA -0.095 4.385 4.480 0.000 0.000 0.265 35 M C 2.425 178.693 176.300 -0.054 0.000 1.066 35 M CA 1.682 56.963 55.300 -0.031 0.000 1.127 35 M CB -0.414 32.256 32.600 0.117 0.000 1.379 35 M HN 0.544 nan 8.290 nan 0.000 0.420 36 R N 1.199 121.695 120.500 -0.006 0.000 2.075 36 R HA -0.091 4.249 4.340 0.000 0.000 0.232 36 R C 1.982 178.263 176.300 -0.032 0.000 1.126 36 R CA 1.330 57.422 56.100 -0.014 0.000 0.963 36 R CB -0.242 30.055 30.300 -0.006 0.000 0.858 36 R HN 0.320 nan 8.270 nan 0.000 0.435 37 I N 0.386 120.953 120.570 -0.006 0.000 2.142 37 I HA -0.362 3.808 4.170 0.000 0.000 0.240 37 I C 2.760 178.933 176.117 0.092 0.000 1.078 37 I CA 1.354 62.671 61.300 0.029 0.000 1.343 37 I CB -0.248 37.811 38.000 0.098 0.000 1.046 37 I HN 0.454 nan 8.210 nan 0.000 0.405 38 C N 0.699 120.051 119.300 0.087 0.000 2.440 38 C HA -0.149 4.311 4.460 0.000 0.000 0.278 38 C C 2.726 177.563 174.990 -0.255 0.000 1.295 38 C CA 0.832 59.840 59.018 -0.017 0.000 1.738 38 C CB -0.962 26.358 27.740 -0.700 0.000 1.987 38 C HN 0.461 nan 8.230 nan 0.000 0.492 39 E N 0.078 120.062 120.200 -0.360 0.000 2.068 39 E HA -0.306 4.044 4.350 0.000 0.000 0.207 39 E C 1.883 178.413 176.600 -0.117 0.000 1.032 39 E CA 2.241 58.462 56.400 -0.298 0.000 0.839 39 E CB -0.952 28.682 29.700 -0.109 0.000 0.758 39 E HN 0.904 nan 8.360 nan 0.000 0.457 40 H N -1.510 117.439 119.070 -0.202 0.000 2.352 40 H HA -0.183 4.373 4.556 0.000 0.000 0.299 40 H C 2.024 177.207 175.328 -0.242 0.000 1.097 40 H CA 1.445 57.363 56.048 -0.216 0.000 1.311 40 H CB 0.044 29.643 29.762 -0.271 0.000 1.377 40 H HN 0.144 nan 8.280 nan 0.000 0.504 41 Y N 0.458 120.660 120.300 -0.165 0.000 2.006 41 Y HA -0.320 4.230 4.550 0.000 0.000 0.266 41 Y C 2.837 178.470 175.900 -0.445 0.000 1.133 41 Y CA 1.505 59.337 58.100 -0.446 0.000 1.098 41 Y CB -1.034 36.990 38.460 -0.726 0.000 0.969 41 Y HN 0.016 nan 8.280 nan 0.000 0.482 42 V N -0.474 119.286 119.914 -0.258 0.000 2.277 42 V HA -0.443 3.677 4.120 0.000 0.000 0.255 42 V C 2.239 178.304 176.094 -0.048 0.000 1.074 42 V CA 2.491 64.704 62.300 -0.144 0.000 1.058 42 V CB -1.399 30.390 31.823 -0.056 0.000 0.656 42 V HN 0.534 nan 8.190 nan 0.000 0.449 43 T N -0.269 114.278 114.554 -0.011 0.000 2.614 43 T HA -0.174 4.176 4.350 0.000 0.000 0.263 43 T C 1.899 176.616 174.700 0.029 0.000 1.055 43 T CA 1.904 64.019 62.100 0.026 0.000 1.162 43 T CB -0.314 68.573 68.868 0.032 0.000 0.863 43 T HN 0.281 nan 8.240 nan 0.000 0.414 44 V N 2.105 122.057 119.914 0.063 0.000 2.392 44 V HA -0.217 3.903 4.120 0.000 0.000 0.249 44 V C 2.898 178.990 176.094 -0.005 0.000 1.059 44 V CA 2.193 64.518 62.300 0.042 0.000 1.051 44 V CB -1.463 30.372 31.823 0.020 0.000 0.658 44 V HN 0.803 nan 8.190 nan 0.000 0.455 45 T N -1.647 112.877 114.554 -0.050 0.000 2.564 45 T HA -0.329 4.021 4.350 0.000 0.000 0.259 45 T C 1.808 176.492 174.700 -0.027 0.000 1.087 45 T CA 1.823 63.892 62.100 -0.050 0.000 1.184 45 T CB -0.572 68.242 68.868 -0.090 0.000 0.864 45 T HN 0.345 nan 8.240 nan 0.000 0.403 46 Q N 1.267 121.058 119.800 -0.015 0.000 2.082 46 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 46 Q C 2.356 178.351 176.000 -0.007 0.000 1.002 46 Q CA 2.506 58.307 55.803 -0.004 0.000 0.868 46 Q CB -0.401 28.345 28.738 0.012 0.000 0.931 46 Q HN 0.746 nan 8.270 nan 0.000 0.414 47 K N -0.156 120.244 120.400 -0.000 0.000 2.103 47 K HA -0.144 4.176 4.320 0.000 0.000 0.207 47 K C 1.566 178.164 176.600 -0.004 0.000 1.048 47 K CA 1.231 57.518 56.287 0.001 0.000 0.930 47 K CB -0.086 32.420 32.500 0.011 0.000 0.716 47 K HN 0.251 nan 8.250 nan 0.000 0.444 48 L N -0.091 121.128 121.223 -0.007 0.000 2.567 48 L HA 0.150 4.490 4.340 0.000 0.000 0.225 48 L C 0.424 177.273 176.870 -0.035 0.000 1.119 48 L CA 0.357 55.190 54.840 -0.012 0.000 0.871 48 L CB 0.272 42.332 42.059 0.002 0.000 1.036 48 L HN 0.559 nan 8.230 nan 0.000 0.459 49 G N 1.959 110.732 108.800 -0.045 0.000 2.473 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.289 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.289 49 G C -0.478 174.348 174.900 -0.122 0.000 1.084 49 G CA -0.226 44.833 45.100 -0.068 0.000 1.215 49 G HN 0.274 nan 8.290 nan 0.000 0.527 50 I N 0.682 121.170 120.570 -0.135 0.000 2.571 50 I HA 0.290 4.460 4.170 0.000 0.000 0.289 50 I C -2.308 173.706 176.117 -0.172 0.000 1.115 50 I CA -2.443 58.707 61.300 -0.249 0.000 1.045 50 I CB 2.657 40.514 38.000 -0.238 0.000 1.238 50 I HN -0.020 nan 8.210 nan 0.000 0.424 51 P HA 0.075 nan 4.420 nan 0.000 0.268 51 P C -1.574 175.683 177.300 -0.071 0.000 1.208 51 P CA 0.233 63.248 63.100 -0.142 0.000 0.777 51 P CB 0.344 31.930 31.700 -0.189 0.000 0.875 52 Y N 1.506 121.684 120.300 -0.203 0.000 2.534 52 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 52 Y C -1.753 174.001 175.900 -0.243 0.000 1.031 52 Y CA -0.919 57.055 58.100 -0.209 0.000 1.022 52 Y CB 1.608 40.003 38.460 -0.109 0.000 1.292 52 Y HN 0.112 nan 8.280 nan 0.000 0.459 53 V N 6.902 126.028 119.914 -1.314 0.000 2.569 53 V HA 0.268 4.388 4.120 0.000 0.000 0.301 53 V C -0.809 174.437 176.094 -1.412 0.000 1.044 53 V CA -0.933 60.722 62.300 -1.075 0.000 0.874 53 V CB 1.430 32.805 31.823 -0.748 0.000 1.002 53 V HN 0.688 nan 8.190 nan 0.000 0.424 54 F N 5.773 125.049 119.950 -1.123 0.000 2.459 54 F HA 0.630 5.157 4.527 0.000 0.000 0.346 54 F C 0.120 175.699 175.800 -0.368 0.000 1.128 54 F CA -0.098 57.552 58.000 -0.583 0.000 1.268 54 F CB 0.862 39.798 39.000 -0.108 0.000 1.161 54 F HN 0.561 nan 8.300 nan 0.000 0.583 55 K N 4.225 123.970 120.400 -1.091 0.000 2.498 55 K HA 0.857 5.177 4.320 0.000 0.000 0.254 55 K C -2.224 173.881 176.600 -0.825 0.000 0.933 55 K CA -0.369 55.476 56.287 -0.736 0.000 0.806 55 K CB 1.759 33.931 32.500 -0.545 0.000 1.301 55 K HN 0.936 nan 8.250 nan 0.000 0.432 56 A N 1.607 124.227 122.820 -0.334 0.000 2.582 56 A HA 0.591 4.911 4.320 0.000 0.000 0.297 56 A C -1.356 176.360 177.584 0.220 0.000 1.059 56 A CA -0.860 51.148 52.037 -0.047 0.000 0.705 56 A CB 1.390 20.456 19.000 0.111 0.000 1.279 56 A HN 0.630 nan 8.150 nan 0.000 0.404 57 S N 0.829 116.633 115.700 0.173 0.000 2.562 57 S HA 0.511 4.981 4.470 0.000 0.000 0.275 57 S C 0.329 175.042 174.600 0.188 0.000 1.281 57 S CA -0.088 58.199 58.200 0.144 0.000 1.045 57 S CB 0.262 63.496 63.200 0.057 0.000 0.962 57 S HN 1.204 nan 8.310 nan 0.000 0.503 58 F N -0.113 119.974 119.950 0.227 0.000 2.664 58 F HA 0.601 5.128 4.527 0.000 0.000 0.303 58 F C 0.053 175.885 175.800 0.052 0.000 1.092 58 F CA -0.638 57.432 58.000 0.116 0.000 1.305 58 F CB 0.159 39.247 39.000 0.147 0.000 1.054 58 F HN 0.437 nan 8.300 nan 0.000 0.565 59 D N 0.440 120.570 120.400 -0.450 0.000 2.685 59 D HA 0.294 4.934 4.640 0.000 0.000 0.236 59 D C -1.721 174.414 176.300 -0.276 0.000 1.233 59 D CA -0.616 53.150 54.000 -0.391 0.000 0.760 59 D CB 1.692 42.151 40.800 -0.567 0.000 1.410 59 D HN 0.079 nan 8.370 nan 0.000 0.439 60 K N 2.130 122.380 120.400 -0.250 0.000 2.626 60 K HA 0.576 4.896 4.320 0.000 0.000 0.223 60 K C -0.182 176.261 176.600 -0.261 0.000 0.992 60 K CA -0.596 55.587 56.287 -0.172 0.000 1.024 60 K CB 1.688 34.154 32.500 -0.057 0.000 1.225 60 K HN 0.396 nan 8.250 nan 0.000 0.498 61 A N 2.810 125.346 122.820 -0.472 0.000 2.239 61 A HA -0.066 4.254 4.320 0.000 0.000 0.209 61 A C 0.374 177.864 177.584 -0.157 0.000 1.171 61 A CA 0.485 52.284 52.037 -0.395 0.000 0.768 61 A CB -0.579 18.050 19.000 -0.619 0.000 0.790 61 A HN 0.820 nan 8.150 nan 0.000 0.478 62 N N -1.074 117.575 118.700 -0.085 0.000 2.295 62 N HA 0.697 5.437 4.740 0.000 0.000 0.293 62 N C -0.778 174.723 175.510 -0.016 0.000 1.040 62 N CA -0.928 52.092 53.050 -0.051 0.000 0.840 62 N CB 1.728 40.183 38.487 -0.053 0.000 1.468 62 N HN 0.122 nan 8.380 nan 0.000 0.478 63 R N 0.103 120.589 120.500 -0.024 0.000 2.907 63 R HA 0.332 4.672 4.340 0.000 0.000 0.266 63 R C -0.592 175.705 176.300 -0.005 0.000 1.031 63 R CA -0.747 55.355 56.100 0.005 0.000 0.904 63 R CB 1.067 31.379 30.300 0.020 0.000 1.358 63 R HN 0.726 nan 8.270 nan 0.000 0.438 64 S N -0.771 114.936 115.700 0.012 0.000 2.664 64 S HA 0.224 4.695 4.470 0.000 0.000 0.245 64 S C -0.510 174.101 174.600 0.018 0.000 1.019 64 S CA -0.313 57.891 58.200 0.006 0.000 0.996 64 S CB 0.097 63.302 63.200 0.008 0.000 0.878 64 S HN 0.537 nan 8.310 nan 0.000 0.493 65 S N 0.146 115.866 115.700 0.032 0.000 2.590 65 S HA 0.478 4.948 4.470 0.000 0.000 0.286 65 S C 0.194 174.842 174.600 0.080 0.000 1.147 65 S CA -0.924 57.313 58.200 0.061 0.000 0.963 65 S CB 0.005 63.243 63.200 0.064 0.000 1.124 65 S HN 0.166 nan 8.310 nan 0.000 0.458 66 I N 0.547 121.181 120.570 0.107 0.000 2.500 66 I HA -0.057 4.113 4.170 0.000 0.000 0.252 66 I C 1.526 177.680 176.117 0.062 0.000 1.142 66 I CA 0.843 62.183 61.300 0.066 0.000 1.451 66 I CB -0.379 37.647 38.000 0.043 0.000 1.093 66 I HN 0.740 nan 8.210 nan 0.000 0.430 67 H N 0.533 119.615 119.070 0.020 0.000 2.574 67 H HA 0.149 4.705 4.556 0.000 0.000 0.277 67 H C 0.878 176.233 175.328 0.046 0.000 1.058 67 H CA -0.005 56.061 56.048 0.029 0.000 1.171 67 H CB -0.190 29.584 29.762 0.020 0.000 1.304 67 H HN 0.140 nan 8.280 nan 0.000 0.620 68 S N -0.938 114.847 115.700 0.141 0.000 2.718 68 S HA 0.151 4.621 4.470 0.000 0.000 0.292 68 S C -0.590 174.120 174.600 0.183 0.000 1.125 68 S CA -0.729 57.555 58.200 0.141 0.000 1.013 68 S CB 0.741 64.011 63.200 0.117 0.000 1.192 68 S HN 0.236 nan 8.310 nan 0.000 0.535 69 Y N 3.074 123.392 120.300 0.029 0.000 2.613 69 Y HA 0.215 4.765 4.550 0.000 0.000 0.354 69 Y C 1.515 177.425 175.900 0.017 0.000 1.063 69 Y CA -0.616 57.499 58.100 0.026 0.000 1.384 69 Y CB -0.208 38.272 38.460 0.034 0.000 1.199 69 Y HN 0.512 nan 8.280 nan 0.000 0.517 70 R N 2.892 123.334 120.500 -0.096 0.000 2.082 70 R HA 0.009 4.349 4.340 0.000 0.000 0.234 70 R C 0.759 176.870 176.300 -0.315 0.000 1.136 70 R CA 1.264 57.264 56.100 -0.165 0.000 0.935 70 R CB -0.691 29.534 30.300 -0.125 0.000 0.842 70 R HN 0.870 nan 8.270 nan 0.000 0.430 71 G N -2.023 106.430 108.800 -0.578 0.000 2.345 71 G HA2 0.023 3.983 3.960 0.000 0.000 0.310 71 G HA3 0.023 3.983 3.960 0.000 0.000 0.310 71 G C -2.586 172.085 174.900 -0.381 0.000 1.476 71 G CA -0.970 43.779 45.100 -0.584 0.000 0.978 71 G HN -0.149 nan 8.290 nan 0.000 0.656 72 P HA 0.152 nan 4.420 nan 0.000 0.235 72 P C 1.239 178.561 177.300 0.036 0.000 1.166 72 P CA 2.273 65.357 63.100 -0.026 0.000 0.760 72 P CB -0.433 31.285 31.700 0.030 0.000 0.815 73 G N -0.165 108.677 108.800 0.070 0.000 2.880 73 G HA2 -0.258 3.702 3.960 0.000 0.000 0.686 73 G HA3 -0.258 3.702 3.960 0.000 0.000 0.686 73 G C 0.374 175.351 174.900 0.129 0.000 1.505 73 G CA -0.430 44.736 45.100 0.109 0.000 1.057 73 G HN 0.302 nan 8.290 nan 0.000 0.599 74 L N 0.879 122.166 121.223 0.106 0.000 2.187 74 L HA -0.041 4.299 4.340 0.000 0.000 0.213 74 L C 2.125 178.851 176.870 -0.239 0.000 1.100 74 L CA 3.136 57.849 54.840 -0.212 0.000 0.765 74 L CB -0.496 41.541 42.059 -0.036 0.000 0.904 74 L HN 0.962 nan 8.230 nan 0.000 0.437 75 E N -0.151 119.991 120.200 -0.096 0.000 2.038 75 E HA -0.225 4.125 4.350 0.000 0.000 0.190 75 E C 1.558 178.114 176.600 -0.073 0.000 0.967 75 E CA 0.449 56.803 56.400 -0.075 0.000 0.816 75 E CB 0.012 29.692 29.700 -0.033 0.000 0.784 75 E HN 0.262 nan 8.360 nan 0.000 0.456 76 E N -0.132 120.041 120.200 -0.045 0.000 2.515 76 E HA -0.038 4.312 4.350 0.000 0.000 0.201 76 E C 1.189 177.745 176.600 -0.073 0.000 1.071 76 E CA 0.768 57.145 56.400 -0.039 0.000 0.880 76 E CB -0.110 29.586 29.700 -0.007 0.000 0.828 76 E HN 0.412 nan 8.360 nan 0.000 0.540 77 G N -0.428 108.303 108.800 -0.114 0.000 2.486 77 G HA2 -0.111 3.849 3.960 0.000 0.000 0.210 77 G HA3 -0.111 3.849 3.960 0.000 0.000 0.210 77 G C 1.357 176.066 174.900 -0.319 0.000 1.168 77 G CA 0.174 45.157 45.100 -0.196 0.000 0.820 77 G HN 0.142 nan 8.290 nan 0.000 0.544 78 M N 1.134 120.617 119.600 -0.195 0.000 2.144 78 M HA -0.041 4.439 4.480 0.000 0.000 0.260 78 M C 2.279 178.575 176.300 -0.006 0.000 1.067 78 M CA 1.192 56.475 55.300 -0.028 0.000 1.095 78 M CB -0.886 31.690 32.600 -0.041 0.000 1.365 78 M HN 0.233 nan 8.290 nan 0.000 0.406 79 K N 0.168 120.534 120.400 -0.057 0.000 2.147 79 K HA -0.054 4.266 4.320 0.000 0.000 0.205 79 K C 1.929 178.508 176.600 -0.035 0.000 1.049 79 K CA 1.068 57.339 56.287 -0.027 0.000 0.936 79 K CB -0.251 32.231 32.500 -0.030 0.000 0.722 79 K HN 0.347 nan 8.250 nan 0.000 0.446 80 I N 0.194 120.688 120.570 -0.128 0.000 2.252 80 I HA -0.222 3.948 4.170 0.000 0.000 0.245 80 I C 1.758 177.847 176.117 -0.046 0.000 1.102 80 I CA 1.145 62.365 61.300 -0.134 0.000 1.385 80 I CB -0.394 37.460 38.000 -0.243 0.000 1.064 80 I HN -0.023 nan 8.210 nan 0.000 0.414 81 F N 1.366 121.376 119.950 0.101 0.000 2.333 81 F HA -0.162 4.365 4.527 0.000 0.000 0.300 81 F C 2.628 178.473 175.800 0.076 0.000 1.083 81 F CA 0.810 58.879 58.000 0.114 0.000 1.395 81 F CB -0.872 38.204 39.000 0.125 0.000 1.056 81 F HN 0.128 nan 8.300 nan 0.000 0.529 82 Q N 0.350 120.268 119.800 0.197 0.000 1.942 82 Q HA -0.227 4.113 4.340 0.000 0.000 0.203 82 Q C 2.252 178.306 176.000 0.090 0.000 0.987 82 Q CA 1.484 57.358 55.803 0.119 0.000 0.844 82 Q CB -1.001 27.778 28.738 0.069 0.000 0.911 82 Q HN 0.458 nan 8.270 nan 0.000 0.423 83 E N 0.593 120.832 120.200 0.064 0.000 2.267 83 E HA -0.164 4.186 4.350 0.000 0.000 0.197 83 E C 2.065 178.706 176.600 0.069 0.000 0.998 83 E CA 0.480 56.905 56.400 0.041 0.000 0.830 83 E CB 0.042 29.760 29.700 0.030 0.000 0.751 83 E HN 0.259 nan 8.360 nan 0.000 0.491 84 L N 0.201 121.505 121.223 0.135 0.000 2.049 84 L HA -0.130 4.210 4.340 0.000 0.000 0.203 84 L C 2.655 179.655 176.870 0.218 0.000 1.074 84 L CA 1.005 55.973 54.840 0.213 0.000 0.749 84 L CB -0.318 41.858 42.059 0.195 0.000 0.907 84 L HN -0.043 nan 8.230 nan 0.000 0.439 85 K N 0.150 120.650 120.400 0.168 0.000 2.000 85 K HA -0.306 4.014 4.320 0.000 0.000 0.218 85 K C 2.135 178.782 176.600 0.078 0.000 1.053 85 K CA 2.419 58.782 56.287 0.126 0.000 0.946 85 K CB -0.451 32.109 32.500 0.100 0.000 0.723 85 K HN 0.453 nan 8.250 nan 0.000 0.446 86 Q N 0.199 120.018 119.800 0.033 0.000 1.998 86 Q HA -0.191 4.149 4.340 0.000 0.000 0.209 86 Q C 1.846 177.786 176.000 -0.101 0.000 1.002 86 Q CA 2.282 58.071 55.803 -0.023 0.000 0.858 86 Q CB -1.130 27.588 28.738 -0.032 0.000 0.932 86 Q HN 0.146 nan 8.270 nan 0.000 0.416 87 T N -0.348 114.083 114.554 -0.204 0.000 2.946 87 T HA -0.078 4.272 4.350 0.000 0.000 0.271 87 T C 0.396 174.551 174.700 -0.908 0.000 1.104 87 T CA 1.356 63.109 62.100 -0.578 0.000 1.114 87 T CB -0.122 68.279 68.868 -0.779 0.000 0.867 87 T HN 0.353 nan 8.240 nan 0.000 0.513 88 F N -1.001 118.947 119.950 -0.004 0.000 2.975 88 F HA 0.396 4.923 4.527 0.000 0.000 0.366 88 F C 1.419 177.231 175.800 0.020 0.000 1.071 88 F CA -0.699 57.303 58.000 0.005 0.000 1.102 88 F CB 0.046 39.044 39.000 -0.004 0.000 1.176 88 F HN 0.081 nan 8.300 nan 0.000 0.545 89 G N 2.651 111.536 108.800 0.141 0.000 2.386 89 G HA2 -0.049 3.911 3.960 0.000 0.000 0.295 89 G HA3 -0.049 3.911 3.960 0.000 0.000 0.295 89 G C -0.323 174.648 174.900 0.119 0.000 0.979 89 G CA 0.495 45.654 45.100 0.097 0.000 1.193 89 G HN 0.717 nan 8.290 nan 0.000 0.508 90 V N -3.360 116.635 119.914 0.135 0.000 2.962 90 V HA 0.921 5.041 4.120 0.000 0.000 0.313 90 V C 0.011 176.134 176.094 0.048 0.000 1.099 90 V CA -2.146 60.224 62.300 0.115 0.000 0.971 90 V CB 2.021 33.971 31.823 0.211 0.000 1.028 90 V HN 0.216 nan 8.190 nan 0.000 0.430 91 K N 2.271 122.648 120.400 -0.038 0.000 2.168 91 K HA 0.698 5.018 4.320 0.000 0.000 0.258 91 K C -0.879 175.672 176.600 -0.081 0.000 1.010 91 K CA -0.235 56.010 56.287 -0.070 0.000 0.929 91 K CB 0.774 33.203 32.500 -0.119 0.000 0.998 91 K HN 0.689 nan 8.250 nan 0.000 0.479 92 I N 2.149 122.658 120.570 -0.102 0.000 2.411 92 I HA 0.325 4.496 4.170 0.000 0.000 0.284 92 I C -0.752 175.210 176.117 -0.258 0.000 1.012 92 I CA -0.238 60.936 61.300 -0.210 0.000 1.119 92 I CB 1.129 38.905 38.000 -0.374 0.000 1.261 92 I HN 0.481 nan 8.210 nan 0.000 0.448 93 I N 5.750 126.189 120.570 -0.219 0.000 2.339 93 I HA 0.517 4.687 4.170 0.000 0.000 0.290 93 I C -0.628 175.414 176.117 -0.125 0.000 0.994 93 I CA 0.221 61.457 61.300 -0.106 0.000 1.191 93 I CB 0.921 38.954 38.000 0.055 0.000 1.343 93 I HN 0.521 nan 8.210 nan 0.000 0.458 94 T N 6.001 120.524 114.554 -0.052 0.000 2.909 94 T HA 0.321 4.671 4.350 0.000 0.000 0.299 94 T C -0.893 173.890 174.700 0.139 0.000 1.073 94 T CA -0.753 61.404 62.100 0.095 0.000 0.999 94 T CB 1.101 70.147 68.868 0.296 0.000 1.098 94 T HN 0.734 nan 8.240 nan 0.000 0.477 95 D N 2.006 122.462 120.400 0.095 0.000 2.358 95 D HA 0.432 5.072 4.640 0.000 0.000 0.244 95 D C 0.275 176.569 176.300 -0.010 0.000 1.163 95 D CA -0.411 53.577 54.000 -0.020 0.000 0.945 95 D CB 1.160 41.892 40.800 -0.113 0.000 1.152 95 D HN 0.454 nan 8.370 nan 0.000 0.451 96 V N -2.636 117.197 119.914 -0.135 0.000 2.962 96 V HA 0.491 4.611 4.120 0.000 0.000 0.313 96 V C -0.766 175.140 176.094 -0.313 0.000 1.099 96 V CA -0.567 61.731 62.300 -0.004 0.000 0.971 96 V CB 1.932 33.833 31.823 0.129 0.000 1.028 96 V HN 0.717 nan 8.190 nan 0.000 0.430 97 H N 0.185 119.319 119.070 0.107 0.000 2.735 97 H HA 0.469 5.025 4.556 0.000 0.000 0.250 97 H C -0.048 175.327 175.328 0.079 0.000 0.948 97 H CA 0.287 56.380 56.048 0.075 0.000 1.137 97 H CB 0.593 30.380 29.762 0.043 0.000 1.440 97 H HN 0.658 nan 8.280 nan 0.000 0.444 98 E N 1.253 121.582 120.200 0.214 0.000 2.179 98 E HA 0.187 4.537 4.350 0.000 0.000 0.275 98 E C -1.887 174.780 176.600 0.112 0.000 0.945 98 E CA -2.216 54.268 56.400 0.140 0.000 0.792 98 E CB 1.648 31.424 29.700 0.127 0.000 1.125 98 E HN 0.008 nan 8.360 nan 0.000 0.397 99 P HA -0.247 nan 4.420 nan 0.000 0.217 99 P C 1.432 178.770 177.300 0.062 0.000 1.151 99 P CA 1.958 65.093 63.100 0.059 0.000 0.849 99 P CB 0.241 31.964 31.700 0.038 0.000 0.787 100 S N -0.770 114.969 115.700 0.065 0.000 2.382 100 S HA -0.238 4.232 4.470 0.000 0.000 0.228 100 S C 1.892 176.534 174.600 0.069 0.000 1.027 100 S CA 1.096 59.331 58.200 0.059 0.000 0.991 100 S CB -1.304 61.928 63.200 0.054 0.000 0.823 100 S HN 0.266 nan 8.310 nan 0.000 0.469 101 Q N 1.037 120.897 119.800 0.101 0.000 2.488 101 Q HA 0.243 4.583 4.340 0.000 0.000 0.211 101 Q C 2.281 178.343 176.000 0.103 0.000 0.967 101 Q CA 0.627 56.500 55.803 0.116 0.000 0.926 101 Q CB -0.496 28.378 28.738 0.227 0.000 0.992 101 Q HN 0.758 nan 8.270 nan 0.000 0.506 102 A N 1.204 124.079 122.820 0.092 0.000 1.836 102 A HA -0.323 3.997 4.320 0.000 0.000 0.215 102 A C 2.043 179.666 177.584 0.065 0.000 1.214 102 A CA 1.839 53.926 52.037 0.083 0.000 0.636 102 A CB -0.786 18.256 19.000 0.071 0.000 0.847 102 A HN 0.261 nan 8.150 nan 0.000 0.451 103 Q N 0.249 120.079 119.800 0.050 0.000 2.152 103 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 103 Q C -0.661 175.358 176.000 0.032 0.000 0.985 103 Q CA 2.502 58.328 55.803 0.039 0.000 0.863 103 Q CB -1.350 27.407 28.738 0.032 0.000 0.904 103 Q HN 0.515 nan 8.270 nan 0.000 0.422 104 P HA -0.166 nan 4.420 nan 0.000 0.208 104 P C 1.264 178.572 177.300 0.012 0.000 1.195 104 P CA 1.587 64.693 63.100 0.010 0.000 0.927 104 P CB -0.227 31.468 31.700 -0.008 0.000 0.778 105 V N 0.122 120.041 119.914 0.008 0.000 2.428 105 V HA -0.342 3.778 4.120 0.000 0.000 0.255 105 V C 2.447 178.563 176.094 0.037 0.000 1.080 105 V CA 2.258 64.574 62.300 0.026 0.000 1.083 105 V CB -2.023 29.841 31.823 0.069 0.000 0.665 105 V HN 0.152 nan 8.190 nan 0.000 0.461 106 A N 0.264 123.108 122.820 0.039 0.000 1.917 106 A HA -0.277 4.043 4.320 0.000 0.000 0.219 106 A C 2.019 179.620 177.584 0.027 0.000 1.182 106 A CA 2.172 54.230 52.037 0.035 0.000 0.633 106 A CB -0.526 18.498 19.000 0.039 0.000 0.819 106 A HN 0.656 nan 8.150 nan 0.000 0.448 107 D N -0.380 120.036 120.400 0.027 0.000 2.162 107 D HA -0.046 4.594 4.640 0.000 0.000 0.203 107 D C 1.898 178.217 176.300 0.031 0.000 0.967 107 D CA 1.379 55.395 54.000 0.025 0.000 0.840 107 D CB -0.366 40.447 40.800 0.022 0.000 0.972 107 D HN 0.296 nan 8.370 nan 0.000 0.482 108 V N 1.305 121.243 119.914 0.041 0.000 2.871 108 V HA -0.048 4.072 4.120 0.000 0.000 0.256 108 V C 1.320 177.448 176.094 0.057 0.000 1.082 108 V CA 0.606 62.947 62.300 0.069 0.000 1.105 108 V CB -0.158 31.732 31.823 0.112 0.000 0.713 108 V HN 0.085 nan 8.190 nan 0.000 0.473 109 V N -3.542 116.382 119.914 0.017 0.000 3.184 109 V HA 0.580 4.700 4.120 0.000 0.000 0.308 109 V C 0.248 176.330 176.094 -0.021 0.000 1.243 109 V CA -0.463 61.816 62.300 -0.035 0.000 1.058 109 V CB 1.894 33.654 31.823 -0.104 0.000 1.183 109 V HN 0.070 nan 8.190 nan 0.000 0.471 110 D N -0.328 120.048 120.400 -0.039 0.000 2.995 110 D HA 0.222 4.862 4.640 0.000 0.000 0.289 110 D C 0.148 176.443 176.300 -0.008 0.000 1.116 110 D CA 0.902 54.889 54.000 -0.022 0.000 0.994 110 D CB 0.967 41.746 40.800 -0.035 0.000 1.209 110 D HN 0.401 nan 8.370 nan 0.000 0.458 111 V N 3.683 123.593 119.914 -0.007 0.000 2.394 111 V HA 0.355 4.475 4.120 0.000 0.000 0.282 111 V C 0.264 176.367 176.094 0.015 0.000 1.031 111 V CA -0.690 61.627 62.300 0.029 0.000 0.881 111 V CB 1.468 33.358 31.823 0.112 0.000 0.982 111 V HN 0.102 nan 8.190 nan 0.000 0.451 112 I N 1.781 122.359 120.570 0.013 0.000 2.474 112 I HA 0.683 4.853 4.170 0.000 0.000 0.294 112 I C -0.469 175.645 176.117 -0.005 0.000 1.005 112 I CA -0.686 60.627 61.300 0.021 0.000 1.113 112 I CB 1.698 39.725 38.000 0.046 0.000 1.289 112 I HN 0.540 nan 8.210 nan 0.000 0.436 113 Q N 3.618 123.416 119.800 -0.003 0.000 2.235 113 Q HA 0.538 4.878 4.340 0.000 0.000 0.256 113 Q C -1.444 174.525 176.000 -0.053 0.000 0.951 113 Q CA -1.026 54.746 55.803 -0.052 0.000 0.890 113 Q CB 2.517 31.223 28.738 -0.053 0.000 1.279 113 Q HN 0.704 nan 8.270 nan 0.000 0.444 114 L N 5.227 126.409 121.223 -0.068 0.000 2.280 114 L HA 0.508 4.849 4.340 0.000 0.000 0.287 114 L C -2.561 174.254 176.870 -0.091 0.000 1.023 114 L CA -2.096 52.725 54.840 -0.031 0.000 0.819 114 L CB 1.246 43.346 42.059 0.067 0.000 1.212 114 L HN 0.435 nan 8.230 nan 0.000 0.420 115 P HA 0.116 nan 4.420 nan 0.000 0.263 115 P C 0.305 177.555 177.300 -0.083 0.000 1.195 115 P CA 0.268 63.311 63.100 -0.096 0.000 0.762 115 P CB 0.898 32.565 31.700 -0.055 0.000 0.799 116 A N 4.420 127.109 122.820 -0.218 0.000 1.882 116 A HA -0.284 4.036 4.320 0.000 0.000 0.220 116 A C 1.637 179.149 177.584 -0.120 0.000 1.253 116 A CA 1.990 53.853 52.037 -0.290 0.000 0.664 116 A CB -2.011 16.673 19.000 -0.526 0.000 0.838 116 A HN 0.531 nan 8.150 nan 0.000 0.460 117 F N -0.484 119.519 119.950 0.088 0.000 2.380 117 F HA -0.128 4.399 4.527 0.000 0.000 0.299 117 F C 1.576 177.472 175.800 0.160 0.000 1.064 117 F CA 1.283 59.392 58.000 0.182 0.000 1.432 117 F CB -0.471 38.602 39.000 0.123 0.000 1.089 117 F HN 0.131 nan 8.300 nan 0.000 0.562 118 L N -1.688 119.678 121.223 0.238 0.000 2.858 118 L HA 0.356 4.696 4.340 0.000 0.000 0.251 118 L C 2.148 179.084 176.870 0.110 0.000 1.149 118 L CA 0.280 55.221 54.840 0.168 0.000 0.955 118 L CB -0.498 41.640 42.059 0.132 0.000 1.289 118 L HN -0.027 nan 8.230 nan 0.000 0.542 119 A N 0.905 123.769 122.820 0.075 0.000 2.204 119 A HA -0.168 4.152 4.320 0.000 0.000 0.220 119 A C 1.782 179.405 177.584 0.065 0.000 1.165 119 A CA 1.454 53.517 52.037 0.042 0.000 0.671 119 A CB -0.458 18.517 19.000 -0.042 0.000 0.792 119 A HN 0.462 nan 8.150 nan 0.000 0.473 120 R N -0.567 119.994 120.500 0.101 0.000 2.865 120 R HA 0.182 4.522 4.340 0.000 0.000 0.370 120 R C -0.761 175.581 176.300 0.069 0.000 1.168 120 R CA -0.148 56.007 56.100 0.091 0.000 1.058 120 R CB 0.502 30.889 30.300 0.146 0.000 1.419 120 R HN 0.253 nan 8.270 nan 0.000 0.580 121 Q N 0.611 120.440 119.800 0.047 0.000 2.571 121 Q HA 0.167 4.507 4.340 0.000 0.000 0.243 121 Q C 0.554 176.547 176.000 -0.012 0.000 1.055 121 Q CA -0.088 55.732 55.803 0.029 0.000 0.815 121 Q CB 1.639 30.404 28.738 0.045 0.000 1.151 121 Q HN 0.150 nan 8.270 nan 0.000 0.519 122 T N 0.777 115.317 114.554 -0.024 0.000 2.620 122 T HA -0.222 4.128 4.350 0.000 0.000 0.267 122 T C 0.912 175.572 174.700 -0.066 0.000 1.044 122 T CA 2.109 64.174 62.100 -0.059 0.000 1.161 122 T CB 0.042 68.885 68.868 -0.041 0.000 0.862 122 T HN 0.462 nan 8.240 nan 0.000 0.438 123 D N 0.381 120.761 120.400 -0.033 0.000 2.239 123 D HA -0.074 4.567 4.640 0.000 0.000 0.202 123 D C 1.695 177.979 176.300 -0.026 0.000 0.993 123 D CA 0.523 54.508 54.000 -0.024 0.000 0.874 123 D CB -0.226 40.572 40.800 -0.004 0.000 0.922 123 D HN 0.215 nan 8.370 nan 0.000 0.464 124 L N -0.770 120.437 121.223 -0.026 0.000 2.463 124 L HA 0.113 4.453 4.340 0.000 0.000 0.219 124 L C 1.635 178.469 176.870 -0.060 0.000 1.088 124 L CA 0.685 55.517 54.840 -0.014 0.000 0.849 124 L CB 0.246 42.317 42.059 0.020 0.000 1.012 124 L HN -0.115 nan 8.230 nan 0.000 0.468 125 V N -0.387 119.437 119.914 -0.151 0.000 2.331 125 V HA -0.139 3.981 4.120 0.000 0.000 0.242 125 V C 2.377 178.233 176.094 -0.396 0.000 1.034 125 V CA 1.561 63.628 62.300 -0.388 0.000 1.027 125 V CB -0.555 30.937 31.823 -0.552 0.000 0.667 125 V HN 0.492 nan 8.190 nan 0.000 0.457 126 E N 0.312 120.359 120.200 -0.256 0.000 2.331 126 E HA -0.225 4.125 4.350 0.000 0.000 0.199 126 E C 1.959 178.498 176.600 -0.102 0.000 1.008 126 E CA 1.292 57.589 56.400 -0.172 0.000 0.843 126 E CB 0.012 29.647 29.700 -0.107 0.000 0.761 126 E HN 0.597 nan 8.360 nan 0.000 0.507 127 A N 0.194 122.966 122.820 -0.080 0.000 1.942 127 A HA 0.086 4.406 4.320 0.000 0.000 0.209 127 A C 1.965 179.555 177.584 0.010 0.000 1.214 127 A CA 0.218 52.242 52.037 -0.022 0.000 0.686 127 A CB -0.113 18.886 19.000 -0.003 0.000 0.871 127 A HN 0.205 nan 8.150 nan 0.000 0.460 128 M N 0.059 119.668 119.600 0.016 0.000 2.630 128 M HA -0.014 4.466 4.480 0.000 0.000 0.254 128 M C 2.077 178.484 176.300 0.179 0.000 1.092 128 M CA 0.812 56.183 55.300 0.118 0.000 1.087 128 M CB -0.114 32.611 32.600 0.209 0.000 1.453 128 M HN 0.504 nan 8.290 nan 0.000 0.509 129 A N 0.111 122.964 122.820 0.055 0.000 2.016 129 A HA -0.083 4.237 4.320 0.000 0.000 0.217 129 A C 2.137 179.769 177.584 0.079 0.000 1.162 129 A CA 1.158 53.247 52.037 0.086 0.000 0.662 129 A CB -0.233 18.727 19.000 -0.067 0.000 0.812 129 A HN 0.353 nan 8.150 nan 0.000 0.450 130 K N -0.898 119.531 120.400 0.047 0.000 2.031 130 K HA -0.103 4.217 4.320 0.000 0.000 0.205 130 K C 2.310 178.938 176.600 0.046 0.000 1.049 130 K CA 1.506 57.816 56.287 0.039 0.000 0.939 130 K CB -0.303 32.212 32.500 0.025 0.000 0.717 130 K HN 0.490 nan 8.250 nan 0.000 0.438 131 T N -0.803 113.784 114.554 0.055 0.000 2.685 131 T HA -0.195 4.155 4.350 0.000 0.000 0.268 131 T C 1.294 176.025 174.700 0.052 0.000 1.034 131 T CA 2.313 64.445 62.100 0.052 0.000 1.149 131 T CB -0.590 68.314 68.868 0.060 0.000 0.860 131 T HN 0.563 nan 8.240 nan 0.000 0.449 132 G N 0.529 109.371 108.800 0.070 0.000 2.143 132 G HA2 -0.007 3.953 3.960 0.000 0.000 0.248 132 G HA3 -0.007 3.953 3.960 0.000 0.000 0.248 132 G C 0.259 175.190 174.900 0.053 0.000 0.991 132 G CA 0.368 45.508 45.100 0.068 0.000 0.689 132 G HN 1.181 nan 8.290 nan 0.000 0.522 133 A N -0.708 122.144 122.820 0.052 0.000 2.296 133 A HA 0.759 5.079 4.320 0.000 0.000 0.264 133 A C 0.985 178.577 177.584 0.012 0.000 1.097 133 A CA 0.233 52.288 52.037 0.031 0.000 0.811 133 A CB 0.701 19.721 19.000 0.032 0.000 1.072 133 A HN 1.215 nan 8.150 nan 0.000 0.495 134 V N 1.612 121.525 119.914 -0.002 0.000 2.673 134 V HA 0.064 4.184 4.120 0.000 0.000 0.303 134 V C 0.158 176.215 176.094 -0.060 0.000 1.046 134 V CA 0.447 62.730 62.300 -0.027 0.000 1.126 134 V CB 0.116 31.940 31.823 0.002 0.000 0.934 134 V HN 0.506 nan 8.190 nan 0.000 0.487 135 I N 4.326 124.803 120.570 -0.155 0.000 2.530 135 I HA 0.389 4.559 4.170 0.000 0.000 0.297 135 I C 0.038 176.008 176.117 -0.245 0.000 1.011 135 I CA -0.353 60.803 61.300 -0.240 0.000 1.107 135 I CB 1.715 39.366 38.000 -0.582 0.000 1.285 135 I HN 0.690 nan 8.210 nan 0.000 0.436 136 N N 4.643 123.221 118.700 -0.204 0.000 2.524 136 N HA 0.396 5.136 4.740 0.000 0.000 0.261 136 N C -1.426 173.945 175.510 -0.232 0.000 0.998 136 N CA -0.356 52.556 53.050 -0.229 0.000 0.915 136 N CB 1.646 39.994 38.487 -0.231 0.000 1.187 136 N HN 0.279 nan 8.380 nan 0.000 0.507 137 V N 4.393 124.163 119.914 -0.240 0.000 2.385 137 V HA 0.198 4.318 4.120 0.000 0.000 0.269 137 V C 0.119 176.082 176.094 -0.218 0.000 1.043 137 V CA -0.515 61.672 62.300 -0.188 0.000 0.906 137 V CB 0.818 32.552 31.823 -0.148 0.000 0.995 137 V HN 0.530 nan 8.190 nan 0.000 0.467 138 K N 4.509 124.765 120.400 -0.240 0.000 2.312 138 K HA 0.212 4.532 4.320 0.000 0.000 0.287 138 K C 0.074 176.511 176.600 -0.272 0.000 1.062 138 K CA -0.372 55.734 56.287 -0.301 0.000 0.934 138 K CB 0.717 33.003 32.500 -0.356 0.000 1.027 138 K HN 0.549 nan 8.250 nan 0.000 0.478 139 K N 4.666 124.911 120.400 -0.258 0.000 2.419 139 K HA 0.054 4.374 4.320 0.000 0.000 0.282 139 K C -2.292 174.103 176.600 -0.341 0.000 1.056 139 K CA -1.326 54.804 56.287 -0.260 0.000 1.035 139 K CB 0.193 32.565 32.500 -0.214 0.000 0.921 139 K HN 0.162 nan 8.250 nan 0.000 0.472 140 P HA -0.015 nan 4.420 nan 0.000 0.264 140 P C -0.270 176.686 177.300 -0.573 0.000 1.193 140 P CA -0.081 62.628 63.100 -0.653 0.000 0.763 140 P CB 0.899 31.890 31.700 -1.181 0.000 0.810 141 Q N 3.034 122.631 119.800 -0.338 0.000 2.197 141 Q HA -0.204 4.136 4.340 0.000 0.000 0.211 141 Q C 1.146 177.112 176.000 -0.058 0.000 0.993 141 Q CA 1.939 57.668 55.803 -0.123 0.000 0.883 141 Q CB -1.153 27.607 28.738 0.036 0.000 0.916 141 Q HN 0.690 nan 8.270 nan 0.000 0.418 142 F N -2.024 117.914 119.950 -0.020 0.000 2.676 142 F HA 0.500 5.028 4.527 0.000 0.000 0.300 142 F C -0.430 175.362 175.800 -0.013 0.000 1.160 142 F CA -0.795 57.206 58.000 0.001 0.000 1.401 142 F CB 0.170 39.188 39.000 0.030 0.000 1.037 142 F HN -0.265 nan 8.300 nan 0.000 0.522 143 V N 1.151 120.870 119.914 -0.325 0.000 2.623 143 V HA 0.306 4.426 4.120 0.000 0.000 0.304 143 V C -0.004 175.993 176.094 -0.161 0.000 1.054 143 V CA -1.092 61.068 62.300 -0.233 0.000 0.882 143 V CB 1.731 33.328 31.823 -0.377 0.000 1.002 143 V HN 0.409 nan 8.190 nan 0.000 0.424 144 S N 6.486 122.132 115.700 -0.090 0.000 2.558 144 S HA 0.155 4.625 4.470 0.000 0.000 0.288 144 S C -0.904 173.633 174.600 -0.106 0.000 1.318 144 S CA -0.332 57.817 58.200 -0.086 0.000 1.056 144 S CB 0.819 63.988 63.200 -0.052 0.000 0.853 144 S HN 0.678 nan 8.310 nan 0.000 0.505 145 P HA -0.083 nan 4.420 nan 0.000 0.216 145 P C 1.562 178.812 177.300 -0.084 0.000 1.150 145 P CA 1.834 64.861 63.100 -0.122 0.000 0.843 145 P CB -0.625 30.985 31.700 -0.150 0.000 0.787 146 G N -0.044 108.716 108.800 -0.067 0.000 2.586 146 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 146 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 146 G C 1.403 176.280 174.900 -0.039 0.000 1.128 146 G CA 0.312 45.384 45.100 -0.047 0.000 0.774 146 G HN 0.276 nan 8.290 nan 0.000 0.543 147 Q N -0.321 119.451 119.800 -0.047 0.000 2.280 147 Q HA 0.256 4.596 4.340 0.000 0.000 0.201 147 Q C 1.937 177.913 176.000 -0.038 0.000 0.890 147 Q CA -0.109 55.673 55.803 -0.036 0.000 0.947 147 Q CB 0.263 28.980 28.738 -0.035 0.000 1.081 147 Q HN 0.376 nan 8.270 nan 0.000 0.502 148 M N -0.617 118.954 119.600 -0.048 0.000 2.562 148 M HA 0.047 4.527 4.480 0.000 0.000 0.257 148 M C 1.724 178.012 176.300 -0.020 0.000 1.099 148 M CA 0.545 55.818 55.300 -0.046 0.000 1.099 148 M CB -0.823 31.738 32.600 -0.065 0.000 1.427 148 M HN 0.176 nan 8.290 nan 0.000 0.489 149 G N 1.393 110.185 108.800 -0.014 0.000 2.418 149 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 149 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 149 G C 1.360 176.270 174.900 0.016 0.000 1.158 149 G CA 0.579 45.679 45.100 0.000 0.000 0.771 149 G HN 0.458 nan 8.290 nan 0.000 0.545 150 N N 0.902 119.609 118.700 0.013 0.000 2.149 150 N HA -0.101 4.639 4.740 0.000 0.000 0.188 150 N C 2.177 177.712 175.510 0.042 0.000 1.019 150 N CA 1.069 54.132 53.050 0.021 0.000 0.857 150 N CB -0.189 38.306 38.487 0.013 0.000 0.997 150 N HN 0.364 nan 8.380 nan 0.000 0.426 151 I N 0.933 121.534 120.570 0.052 0.000 2.202 151 I HA -0.189 3.981 4.170 0.000 0.000 0.242 151 I C 2.121 178.359 176.117 0.201 0.000 1.091 151 I CA 0.785 62.152 61.300 0.112 0.000 1.368 151 I CB -0.239 37.819 38.000 0.096 0.000 1.058 151 I HN -0.111 nan 8.210 nan 0.000 0.410 152 V N 0.656 120.643 119.914 0.121 0.000 2.490 152 V HA -0.283 3.837 4.120 0.000 0.000 0.250 152 V C 2.006 178.178 176.094 0.130 0.000 1.061 152 V CA 1.736 64.103 62.300 0.111 0.000 1.064 152 V CB -0.772 31.068 31.823 0.030 0.000 0.670 152 V HN 0.393 nan 8.190 nan 0.000 0.461 153 D N 0.616 121.068 120.400 0.087 0.000 2.081 153 D HA -0.149 4.491 4.640 0.000 0.000 0.194 153 D C 2.225 178.568 176.300 0.072 0.000 0.986 153 D CA 1.386 55.424 54.000 0.063 0.000 0.837 153 D CB -0.338 40.484 40.800 0.036 0.000 0.985 153 D HN 0.380 nan 8.370 nan 0.000 0.448 154 K N -0.269 120.161 120.400 0.050 0.000 2.144 154 K HA -0.199 4.121 4.320 0.000 0.000 0.209 154 K C 2.217 178.793 176.600 -0.040 0.000 1.047 154 K CA 0.981 57.260 56.287 -0.013 0.000 0.927 154 K CB -0.330 32.136 32.500 -0.056 0.000 0.716 154 K HN 0.104 nan 8.250 nan 0.000 0.454 155 F N 1.602 121.548 119.950 -0.006 0.000 2.146 155 F HA -0.173 4.354 4.527 0.000 0.000 0.298 155 F C 2.526 178.325 175.800 -0.002 0.000 1.096 155 F CA 1.418 59.415 58.000 -0.005 0.000 1.275 155 F CB -0.204 38.790 39.000 -0.009 0.000 1.008 155 F HN -0.029 nan 8.300 nan 0.000 0.480 156 K N 0.707 121.217 120.400 0.184 0.000 2.059 156 K HA -0.278 4.042 4.320 0.000 0.000 0.212 156 K C 1.849 178.486 176.600 0.062 0.000 1.050 156 K CA 2.283 58.633 56.287 0.104 0.000 0.927 156 K CB -0.290 32.252 32.500 0.070 0.000 0.714 156 K HN 0.317 nan 8.250 nan 0.000 0.447 157 E N -0.505 119.716 120.200 0.035 0.000 2.058 157 E HA -0.160 4.190 4.350 0.000 0.000 0.194 157 E C 1.934 178.534 176.600 -0.000 0.000 0.997 157 E CA 1.187 57.592 56.400 0.009 0.000 0.801 157 E CB -0.352 29.342 29.700 -0.010 0.000 0.746 157 E HN 0.589 nan 8.360 nan 0.000 0.450 158 G N -0.124 108.663 108.800 -0.022 0.000 2.615 158 G HA2 -0.046 3.914 3.960 0.000 0.000 0.213 158 G HA3 -0.046 3.914 3.960 0.000 0.000 0.213 158 G C 1.033 175.945 174.900 0.019 0.000 1.135 158 G CA 0.493 45.574 45.100 -0.032 0.000 0.772 158 G HN 0.457 nan 8.290 nan 0.000 0.542 159 G N -0.847 107.976 108.800 0.038 0.000 2.136 159 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 159 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 159 G C 0.055 174.999 174.900 0.073 0.000 0.989 159 G CA 0.185 45.313 45.100 0.047 0.000 0.682 159 G HN 0.667 nan 8.290 nan 0.000 0.522 160 N N 0.276 119.048 118.700 0.120 0.000 2.407 160 N HA 0.422 5.162 4.740 0.000 0.000 0.277 160 N C 0.219 175.804 175.510 0.126 0.000 0.995 160 N CA -0.379 52.759 53.050 0.147 0.000 0.903 160 N CB 1.300 39.947 38.487 0.267 0.000 1.218 160 N HN 0.355 nan 8.380 nan 0.000 0.487 161 E N 1.713 121.952 120.200 0.064 0.000 2.651 161 E HA 0.079 4.429 4.350 0.000 0.000 0.208 161 E C -0.589 176.011 176.600 0.001 0.000 0.997 161 E CA 0.044 56.466 56.400 0.036 0.000 1.020 161 E CB 0.420 30.139 29.700 0.031 0.000 1.052 161 E HN 0.483 nan 8.360 nan 0.000 0.465 162 K N 0.431 120.821 120.400 -0.018 0.000 2.484 162 K HA 0.442 4.762 4.320 0.000 0.000 0.226 162 K C -0.670 175.861 176.600 -0.116 0.000 1.031 162 K CA -0.452 55.809 56.287 -0.044 0.000 1.026 162 K CB 1.521 34.009 32.500 -0.020 0.000 1.412 162 K HN -0.201 nan 8.250 nan 0.000 0.492 163 V N 3.908 123.736 119.914 -0.143 0.000 2.823 163 V HA 0.536 4.656 4.120 0.000 0.000 0.312 163 V C -0.486 175.515 176.094 -0.155 0.000 1.072 163 V CA -0.928 61.230 62.300 -0.238 0.000 0.937 163 V CB 2.108 33.726 31.823 -0.341 0.000 1.013 163 V HN 0.639 nan 8.190 nan 0.000 0.430 164 I N 3.783 124.248 120.570 -0.175 0.000 2.608 164 I HA 0.486 4.656 4.170 0.000 0.000 0.295 164 I C -1.035 174.981 176.117 -0.168 0.000 1.049 164 I CA -0.666 60.553 61.300 -0.133 0.000 1.063 164 I CB 2.209 40.133 38.000 -0.125 0.000 1.248 164 I HN 0.295 nan 8.210 nan 0.000 0.424 165 L N 5.060 126.208 121.223 -0.125 0.000 2.282 165 L HA 0.443 4.783 4.340 0.000 0.000 0.288 165 L C -0.628 176.171 176.870 -0.118 0.000 1.033 165 L CA -0.477 54.290 54.840 -0.122 0.000 0.807 165 L CB 1.684 43.698 42.059 -0.075 0.000 1.209 165 L HN 0.593 nan 8.230 nan 0.000 0.423 166 C N 2.871 122.068 119.300 -0.171 0.000 2.322 166 C HA 0.420 4.880 4.460 0.000 0.000 0.324 166 C C -0.190 174.730 174.990 -0.117 0.000 1.284 166 C CA -0.566 58.349 59.018 -0.172 0.000 1.606 166 C CB 0.956 28.480 27.740 -0.361 0.000 2.251 166 C HN 0.831 nan 8.230 nan 0.000 0.502 167 D N 2.913 123.341 120.400 0.046 0.000 2.233 167 D HA 0.542 5.182 4.640 0.000 0.000 0.240 167 D C 0.418 176.806 176.300 0.148 0.000 1.074 167 D CA -0.328 53.703 54.000 0.053 0.000 0.838 167 D CB 0.733 41.560 40.800 0.045 0.000 1.124 167 D HN 0.631 nan 8.370 nan 0.000 0.475 168 R N 2.780 123.272 120.500 -0.014 0.000 2.748 168 R HA 0.567 4.907 4.340 0.000 0.000 0.395 168 R C 0.545 176.851 176.300 0.010 0.000 1.128 168 R CA -0.481 55.619 56.100 0.001 0.000 1.042 168 R CB 0.043 30.223 30.300 -0.200 0.000 1.392 168 R HN 0.497 nan 8.270 nan 0.000 0.582 169 G N -0.487 108.323 108.800 0.016 0.000 2.781 169 G HA2 0.240 4.201 3.960 0.000 0.000 0.683 169 G HA3 0.240 4.201 3.960 0.000 0.000 0.683 169 G C -0.687 174.167 174.900 -0.077 0.000 1.390 169 G CA -0.542 44.539 45.100 -0.032 0.000 0.850 169 G HN 0.743 nan 8.290 nan 0.000 0.557 170 A N 0.246 123.028 122.820 -0.065 0.000 2.380 170 A HA 0.802 5.122 4.320 0.000 0.000 0.315 170 A C 0.280 177.891 177.584 0.044 0.000 1.101 170 A CA -0.493 51.522 52.037 -0.037 0.000 0.771 170 A CB 0.985 19.948 19.000 -0.063 0.000 1.287 170 A HN 0.942 nan 8.150 nan 0.000 0.436 171 N N 0.372 119.120 118.700 0.080 0.000 2.454 171 N HA 0.137 4.877 4.740 0.000 0.000 0.260 171 N C -1.641 173.989 175.510 0.201 0.000 1.218 171 N CA 0.834 53.963 53.050 0.132 0.000 0.904 171 N CB 0.412 38.971 38.487 0.121 0.000 1.065 171 N HN 0.466 nan 8.380 nan 0.000 0.462 172 F N 2.285 122.234 119.950 -0.002 0.000 2.686 172 F HA 0.336 4.863 4.527 0.000 0.000 0.365 172 F C 0.547 176.331 175.800 -0.027 0.000 1.196 172 F CA -0.034 57.954 58.000 -0.019 0.000 1.198 172 F CB 0.029 39.024 39.000 -0.008 0.000 1.454 172 F HN 0.693 nan 8.300 nan 0.000 0.539 173 G N 2.492 111.158 108.800 -0.224 0.000 2.796 173 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 173 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 173 G C -1.110 173.715 174.900 -0.125 0.000 1.381 173 G CA -0.778 44.140 45.100 -0.303 0.000 0.867 173 G HN 0.432 nan 8.290 nan 0.000 0.552 174 Y N 1.372 121.654 120.300 -0.029 0.000 2.425 174 Y HA 0.347 4.897 4.550 0.000 0.000 0.331 174 Y C 1.277 177.191 175.900 0.023 0.000 1.157 174 Y CA 0.442 58.544 58.100 0.003 0.000 1.372 174 Y CB 0.464 38.921 38.460 -0.005 0.000 1.253 174 Y HN 0.620 nan 8.280 nan 0.000 0.536 175 D N 2.410 122.944 120.400 0.223 0.000 2.812 175 D HA -0.292 4.348 4.640 0.000 0.000 0.237 175 D C -0.453 175.929 176.300 0.137 0.000 1.162 175 D CA 0.922 55.013 54.000 0.152 0.000 0.740 175 D CB -0.888 39.983 40.800 0.119 0.000 1.000 175 D HN 0.817 nan 8.370 nan 0.000 0.416 176 N N -0.146 118.643 118.700 0.147 0.000 3.217 176 N HA 0.320 5.060 4.740 0.000 0.000 0.236 176 N C -1.510 174.105 175.510 0.176 0.000 1.136 176 N CA -0.585 52.561 53.050 0.160 0.000 0.997 176 N CB 1.165 39.767 38.487 0.191 0.000 1.658 176 N HN -0.012 nan 8.380 nan 0.000 0.527 177 L N 2.253 123.562 121.223 0.143 0.000 2.362 177 L HA 0.765 5.106 4.340 0.000 0.000 0.271 177 L C -0.654 176.245 176.870 0.049 0.000 1.002 177 L CA -0.982 53.920 54.840 0.103 0.000 0.818 177 L CB 2.011 44.115 42.059 0.074 0.000 1.298 177 L HN 0.339 nan 8.230 nan 0.000 0.420 178 V N 3.198 123.093 119.914 -0.031 0.000 2.841 178 V HA 0.535 4.655 4.120 0.000 0.000 0.310 178 V C -0.993 175.021 176.094 -0.134 0.000 1.090 178 V CA -0.466 61.737 62.300 -0.162 0.000 0.930 178 V CB 2.591 34.116 31.823 -0.496 0.000 1.014 178 V HN 0.395 nan 8.190 nan 0.000 0.425 179 V N 5.360 125.204 119.914 -0.117 0.000 2.350 179 V HA 0.355 4.475 4.120 0.000 0.000 0.276 179 V C -0.136 175.808 176.094 -0.250 0.000 1.028 179 V CA -0.406 61.796 62.300 -0.163 0.000 0.860 179 V CB 1.384 33.156 31.823 -0.085 0.000 0.990 179 V HN 0.949 nan 8.190 nan 0.000 0.453 180 D N 5.987 126.202 120.400 -0.308 0.000 2.402 180 D HA 0.120 4.760 4.640 0.000 0.000 0.235 180 D C 1.231 177.306 176.300 -0.376 0.000 1.226 180 D CA -0.303 53.524 54.000 -0.288 0.000 0.918 180 D CB 0.905 41.556 40.800 -0.248 0.000 1.043 180 D HN 0.317 nan 8.370 nan 0.000 0.506 181 M N 3.029 122.479 119.600 -0.250 0.000 2.143 181 M HA -0.206 4.274 4.480 0.000 0.000 0.258 181 M C 1.821 178.067 176.300 -0.091 0.000 1.071 181 M CA 1.107 56.334 55.300 -0.123 0.000 1.088 181 M CB -0.654 31.949 32.600 0.004 0.000 1.360 181 M HN 0.515 nan 8.290 nan 0.000 0.404 182 L N -0.890 120.261 121.223 -0.120 0.000 2.353 182 L HA -0.120 4.220 4.340 0.000 0.000 0.220 182 L C 2.410 179.207 176.870 -0.122 0.000 1.133 182 L CA 0.891 55.679 54.840 -0.085 0.000 0.798 182 L CB -1.166 40.845 42.059 -0.080 0.000 0.922 182 L HN 0.395 nan 8.230 nan 0.000 0.445 183 G N -0.837 107.808 108.800 -0.258 0.000 2.572 183 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 183 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 183 G C 1.233 175.975 174.900 -0.263 0.000 1.133 183 G CA -0.036 44.890 45.100 -0.289 0.000 0.791 183 G HN 0.165 nan 8.290 nan 0.000 0.538 184 F N 1.689 121.566 119.950 -0.122 0.000 2.102 184 F HA -0.015 4.512 4.527 0.000 0.000 0.298 184 F C 2.966 178.722 175.800 -0.074 0.000 1.105 184 F CA 1.373 59.307 58.000 -0.109 0.000 1.239 184 F CB -0.556 38.367 39.000 -0.129 0.000 0.991 184 F HN 0.078 nan 8.300 nan 0.000 0.474 185 S N 0.073 115.843 115.700 0.117 0.000 2.383 185 S HA -0.088 4.382 4.470 0.000 0.000 0.227 185 S C 2.109 176.718 174.600 0.016 0.000 1.026 185 S CA 0.733 58.965 58.200 0.053 0.000 0.981 185 S CB -0.276 62.943 63.200 0.031 0.000 0.818 185 S HN 0.132 nan 8.310 nan 0.000 0.472 186 I N 1.683 122.246 120.570 -0.013 0.000 2.335 186 I HA -0.176 3.994 4.170 0.000 0.000 0.251 186 I C 2.071 178.172 176.117 -0.027 0.000 1.129 186 I CA 1.478 62.760 61.300 -0.031 0.000 1.402 186 I CB -1.225 36.740 38.000 -0.058 0.000 1.069 186 I HN 0.382 nan 8.210 nan 0.000 0.424 187 M N 0.034 119.620 119.600 -0.023 0.000 2.193 187 M HA -0.121 4.359 4.480 0.000 0.000 0.265 187 M C 2.243 178.543 176.300 0.000 0.000 1.071 187 M CA 1.288 56.577 55.300 -0.019 0.000 1.140 187 M CB -0.305 32.285 32.600 -0.017 0.000 1.369 187 M HN 0.089 nan 8.290 nan 0.000 0.423 188 K N 0.829 121.241 120.400 0.020 0.000 2.001 188 K HA -0.231 4.089 4.320 0.000 0.000 0.214 188 K C 2.030 178.634 176.600 0.007 0.000 1.050 188 K CA 1.652 57.950 56.287 0.018 0.000 0.934 188 K CB -0.461 32.055 32.500 0.028 0.000 0.718 188 K HN 0.255 nan 8.250 nan 0.000 0.443 189 K N 1.504 121.907 120.400 0.004 0.000 2.015 189 K HA -0.195 4.125 4.320 0.000 0.000 0.216 189 K C 1.952 178.550 176.600 -0.004 0.000 1.052 189 K CA 2.369 58.655 56.287 -0.001 0.000 0.937 189 K CB -0.323 32.174 32.500 -0.004 0.000 0.719 189 K HN 0.191 nan 8.250 nan 0.000 0.446 190 V N -0.173 119.736 119.914 -0.008 0.000 3.380 190 V HA 0.013 4.133 4.120 0.000 0.000 0.268 190 V C 1.175 177.266 176.094 -0.006 0.000 1.168 190 V CA 1.334 63.629 62.300 -0.009 0.000 1.156 190 V CB -0.275 31.540 31.823 -0.015 0.000 0.785 190 V HN 0.415 nan 8.190 nan 0.000 0.487 191 S N -0.251 115.445 115.700 -0.007 0.000 2.537 191 S HA 0.533 5.003 4.470 0.000 0.000 0.246 191 S C 1.364 175.963 174.600 -0.003 0.000 1.036 191 S CA 0.262 58.458 58.200 -0.007 0.000 1.041 191 S CB -0.094 63.096 63.200 -0.015 0.000 0.799 191 S HN 1.696 nan 8.310 nan 0.000 0.456 192 G N 2.442 111.242 108.800 0.001 0.000 2.283 192 G HA2 -0.353 3.607 3.960 0.000 0.000 0.280 192 G HA3 -0.353 3.607 3.960 0.000 0.000 0.280 192 G C 0.295 175.196 174.900 0.003 0.000 1.029 192 G CA 0.050 45.152 45.100 0.003 0.000 0.840 192 G HN 0.706 nan 8.290 nan 0.000 0.505 193 N N -1.669 117.032 118.700 0.003 0.000 2.754 193 N HA -0.185 4.555 4.740 0.000 0.000 0.248 193 N C 0.530 176.044 175.510 0.006 0.000 1.093 193 N CA 1.325 54.379 53.050 0.007 0.000 0.699 193 N CB -1.230 37.262 38.487 0.008 0.000 1.016 193 N HN 0.699 nan 8.380 nan 0.000 0.552 194 S N 0.366 116.066 115.700 -0.000 0.000 2.600 194 S HA 0.278 4.748 4.470 0.000 0.000 0.265 194 S C -2.103 172.498 174.600 0.001 0.000 1.325 194 S CA -0.764 57.432 58.200 -0.006 0.000 1.002 194 S CB 0.699 63.884 63.200 -0.024 0.000 0.921 194 S HN 0.012 nan 8.310 nan 0.000 0.554 195 P HA 0.124 nan 4.420 nan 0.000 0.266 195 P C -1.383 175.922 177.300 0.008 0.000 1.215 195 P CA 0.010 63.122 63.100 0.021 0.000 0.763 195 P CB 0.395 32.118 31.700 0.040 0.000 0.806 196 V N 6.177 126.107 119.914 0.026 0.000 2.370 196 V HA 0.414 4.534 4.120 0.000 0.000 0.283 196 V C 0.481 176.599 176.094 0.040 0.000 1.023 196 V CA -0.461 61.864 62.300 0.040 0.000 0.857 196 V CB 0.897 32.773 31.823 0.088 0.000 0.985 196 V HN 0.403 nan 8.190 nan 0.000 0.443 197 I N 1.726 122.315 120.570 0.031 0.000 2.603 197 I HA 0.651 4.821 4.170 0.000 0.000 0.300 197 I C -1.230 174.992 176.117 0.176 0.000 1.017 197 I CA -0.719 60.610 61.300 0.049 0.000 1.098 197 I CB 2.093 40.037 38.000 -0.093 0.000 1.279 197 I HN 0.450 nan 8.210 nan 0.000 0.437 198 F N 5.060 125.013 119.950 0.005 0.000 2.313 198 F HA 0.373 4.900 4.527 0.000 0.000 0.369 198 F C -0.030 175.841 175.800 0.117 0.000 1.109 198 F CA -1.284 56.773 58.000 0.096 0.000 1.132 198 F CB 0.332 39.333 39.000 0.002 0.000 1.291 198 F HN 0.558 nan 8.300 nan 0.000 0.496 199 D N 5.853 126.286 120.400 0.055 0.000 2.416 199 D HA -0.003 4.637 4.640 0.000 0.000 0.240 199 D C 1.080 177.185 176.300 -0.325 0.000 1.250 199 D CA 0.260 54.217 54.000 -0.072 0.000 0.967 199 D CB 0.791 41.488 40.800 -0.171 0.000 1.059 199 D HN 0.468 nan 8.370 nan 0.000 0.512 200 V N 3.895 123.433 119.914 -0.627 0.000 2.270 200 V HA -0.225 3.895 4.120 0.000 0.000 0.245 200 V C 2.289 178.280 176.094 -0.172 0.000 1.043 200 V CA 2.816 64.704 62.300 -0.687 0.000 1.014 200 V CB -0.555 30.932 31.823 -0.561 0.000 0.645 200 V HN 0.768 nan 8.190 nan 0.000 0.447 201 T N -0.544 113.984 114.554 -0.044 0.000 2.759 201 T HA -0.240 4.110 4.350 0.000 0.000 0.269 201 T C 0.933 175.711 174.700 0.131 0.000 1.042 201 T CA 1.793 63.898 62.100 0.010 0.000 1.140 201 T CB -0.728 68.118 68.868 -0.035 0.000 0.864 201 T HN 0.948 nan 8.240 nan 0.000 0.455 202 H N -1.784 117.290 119.070 0.006 0.000 2.429 202 H HA 0.798 5.354 4.556 0.000 0.000 0.231 202 H C 0.284 175.603 175.328 -0.014 0.000 1.416 202 H CA -0.735 55.319 56.048 0.010 0.000 1.443 202 H CB 0.830 30.613 29.762 0.036 0.000 1.591 202 H HN 0.213 nan 8.280 nan 0.000 0.507 203 A N 2.508 125.384 122.820 0.092 0.000 2.548 203 A HA 0.254 4.574 4.320 0.000 0.000 0.236 203 A C 0.880 178.529 177.584 0.108 0.000 1.246 203 A CA -0.179 51.923 52.037 0.109 0.000 0.993 203 A CB 0.448 19.564 19.000 0.193 0.000 1.209 203 A HN 0.603 nan 8.150 nan 0.000 0.570 204 L N -0.724 120.558 121.223 0.097 0.000 2.966 204 L HA 0.257 4.597 4.340 0.000 0.000 0.262 204 L C 0.026 176.947 176.870 0.085 0.000 1.165 204 L CA 0.057 54.946 54.840 0.082 0.000 0.978 204 L CB 0.339 42.434 42.059 0.059 0.000 1.337 204 L HN 0.495 nan 8.230 nan 0.000 0.563 219 A N 0.282 123.098 122.820 -0.008 0.000 2.275 219 A HA 0.086 4.406 4.320 0.000 0.000 0.212 219 A C 0.721 178.316 177.584 0.017 0.000 1.201 219 A CA 0.547 52.583 52.037 -0.001 0.000 0.843 219 A CB -0.111 18.893 19.000 0.007 0.000 0.873 219 A HN 0.532 nan 8.150 nan 0.000 0.492 220 Q N -0.681 119.130 119.800 0.019 0.000 2.408 220 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 220 Q C 1.442 177.475 176.000 0.055 0.000 0.919 220 Q CA 0.553 56.382 55.803 0.043 0.000 0.932 220 Q CB 0.136 28.901 28.738 0.044 0.000 1.058 220 Q HN 0.460 nan 8.270 nan 0.000 0.517 221 V N 0.734 120.653 119.914 0.009 0.000 2.794 221 V HA -0.288 3.832 4.120 0.000 0.000 0.260 221 V C 1.893 178.051 176.094 0.106 0.000 1.103 221 V CA 1.914 64.201 62.300 -0.021 0.000 1.125 221 V CB -0.877 30.832 31.823 -0.189 0.000 0.702 221 V HN 0.390 nan 8.190 nan 0.000 0.494 222 A N 1.019 123.944 122.820 0.174 0.000 1.909 222 A HA -0.035 4.285 4.320 0.000 0.000 0.210 222 A C 2.236 179.954 177.584 0.223 0.000 1.273 222 A CA 0.776 53.032 52.037 0.367 0.000 0.654 222 A CB -0.349 18.837 19.000 0.311 0.000 0.945 222 A HN 0.614 nan 8.150 nan 0.000 0.471 223 E N 0.190 120.477 120.200 0.145 0.000 2.118 223 E HA -0.202 4.148 4.350 0.000 0.000 0.195 223 E C 1.838 178.513 176.600 0.125 0.000 0.992 223 E CA 1.393 57.858 56.400 0.108 0.000 0.804 223 E CB -0.418 29.330 29.700 0.079 0.000 0.741 223 E HN 0.421 nan 8.360 nan 0.000 0.458 224 L N 0.676 121.992 121.223 0.154 0.000 2.156 224 L HA 0.065 4.405 4.340 0.000 0.000 0.208 224 L C 2.233 179.296 176.870 0.321 0.000 1.095 224 L CA 1.740 56.705 54.840 0.208 0.000 0.770 224 L CB -0.674 41.506 42.059 0.202 0.000 0.914 224 L HN 0.291 nan 8.230 nan 0.000 0.439 225 A N -0.740 122.250 122.820 0.285 0.000 2.178 225 A HA -0.023 4.297 4.320 0.000 0.000 0.211 225 A C 2.183 179.855 177.584 0.148 0.000 1.157 225 A CA 0.145 52.356 52.037 0.291 0.000 0.780 225 A CB -0.269 18.892 19.000 0.269 0.000 0.828 225 A HN 0.372 nan 8.150 nan 0.000 0.476 226 R N -0.692 119.875 120.500 0.111 0.000 2.127 226 R HA 0.090 4.430 4.340 0.000 0.000 0.217 226 R C 2.353 178.674 176.300 0.035 0.000 1.074 226 R CA 0.943 57.062 56.100 0.033 0.000 0.991 226 R CB -0.180 30.141 30.300 0.035 0.000 0.895 226 R HN 0.470 nan 8.270 nan 0.000 0.450 227 A N 0.710 123.572 122.820 0.069 0.000 1.897 227 A HA -0.014 4.306 4.320 0.000 0.000 0.215 227 A C 2.269 179.856 177.584 0.006 0.000 1.181 227 A CA 1.577 53.640 52.037 0.042 0.000 0.620 227 A CB -0.912 18.121 19.000 0.055 0.000 0.821 227 A HN 0.413 nan 8.150 nan 0.000 0.443 228 G N -0.707 108.106 108.800 0.022 0.000 2.453 228 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 228 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 228 G C 1.568 176.335 174.900 -0.222 0.000 1.201 228 G CA 1.200 46.193 45.100 -0.179 0.000 0.784 228 G HN 0.316 nan 8.290 nan 0.000 0.545 229 M N 1.206 120.745 119.600 -0.102 0.000 2.202 229 M HA -0.040 4.440 4.480 0.000 0.000 0.262 229 M C 2.612 178.865 176.300 -0.079 0.000 1.063 229 M CA 1.185 56.406 55.300 -0.132 0.000 1.097 229 M CB -0.738 31.765 32.600 -0.161 0.000 1.382 229 M HN 0.304 nan 8.290 nan 0.000 0.413 230 A N -0.551 122.244 122.820 -0.042 0.000 2.268 230 A HA 0.211 4.531 4.320 0.000 0.000 0.221 230 A C 1.807 179.390 177.584 -0.003 0.000 1.287 230 A CA 0.337 52.377 52.037 0.005 0.000 0.902 230 A CB -0.499 18.512 19.000 0.019 0.000 0.877 230 A HN 0.293 nan 8.150 nan 0.000 0.487 231 V N -1.445 118.438 119.914 -0.052 0.000 3.371 231 V HA 0.434 4.554 4.120 0.000 0.000 0.246 231 V C 1.019 177.080 176.094 -0.054 0.000 1.303 231 V CA 0.812 63.080 62.300 -0.054 0.000 1.156 231 V CB 0.080 31.852 31.823 -0.084 0.000 0.929 231 V HN 1.109 nan 8.190 nan 0.000 0.459 232 G N 1.178 109.925 108.800 -0.088 0.000 3.448 232 G HA2 -0.016 3.944 3.960 0.000 0.000 0.685 232 G HA3 -0.016 3.944 3.960 0.000 0.000 0.685 232 G C -1.217 173.614 174.900 -0.116 0.000 1.151 232 G CA -0.488 44.581 45.100 -0.050 0.000 1.023 232 G HN 0.265 nan 8.290 nan 0.000 0.499 233 L N 1.193 122.363 121.223 -0.089 0.000 2.341 233 L HA 0.822 5.162 4.340 0.000 0.000 0.254 233 L C 1.395 178.291 176.870 0.044 0.000 1.040 233 L CA -0.770 54.016 54.840 -0.091 0.000 0.837 233 L CB 1.868 43.812 42.059 -0.192 0.000 1.425 233 L HN 0.850 nan 8.230 nan 0.000 0.414 234 A N 0.258 123.121 122.820 0.072 0.000 2.208 234 A HA 0.593 4.913 4.320 0.000 0.000 0.209 234 A C 0.752 178.495 177.584 0.264 0.000 1.161 234 A CA 0.837 52.959 52.037 0.142 0.000 0.782 234 A CB -0.377 18.694 19.000 0.119 0.000 0.816 234 A HN 1.005 nan 8.150 nan 0.000 0.477 235 G N -2.080 106.878 108.800 0.263 0.000 2.352 235 G HA2 0.410 4.370 3.960 0.000 0.000 0.302 235 G HA3 0.410 4.370 3.960 0.000 0.000 0.302 235 G C -1.765 173.282 174.900 0.246 0.000 1.370 235 G CA -0.892 44.457 45.100 0.415 0.000 0.918 235 G HN 0.273 nan 8.290 nan 0.000 0.610 236 L N -0.176 121.194 121.223 0.246 0.000 2.330 236 L HA 0.832 5.172 4.340 0.000 0.000 0.271 236 L C -0.564 176.491 176.870 0.309 0.000 1.013 236 L CA -0.833 54.092 54.840 0.142 0.000 0.816 236 L CB 1.703 43.734 42.059 -0.047 0.000 1.287 236 L HN 0.585 nan 8.230 nan 0.000 0.435 237 F N 4.094 124.060 119.950 0.027 0.000 2.434 237 F HA 0.623 5.150 4.527 0.000 0.000 0.367 237 F C -0.620 175.174 175.800 -0.010 0.000 1.093 237 F CA -0.463 57.554 58.000 0.028 0.000 1.085 237 F CB 0.544 39.489 39.000 -0.093 0.000 1.322 237 F HN 0.342 nan 8.300 nan 0.000 0.452 238 I N 3.791 124.317 120.570 -0.073 0.000 3.100 238 I HA 0.550 4.720 4.170 0.000 0.000 0.312 238 I C -1.087 174.926 176.117 -0.174 0.000 1.063 238 I CA -0.596 60.679 61.300 -0.041 0.000 1.031 238 I CB 2.000 40.048 38.000 0.080 0.000 1.243 238 I HN 0.548 nan 8.210 nan 0.000 0.483 239 E N 2.090 122.244 120.200 -0.076 0.000 2.390 239 E HA 0.740 5.090 4.350 0.000 0.000 0.277 239 E C -1.804 174.798 176.600 0.003 0.000 0.939 239 E CA -0.947 55.416 56.400 -0.062 0.000 0.769 239 E CB 2.359 31.988 29.700 -0.120 0.000 1.251 239 E HN 0.686 nan 8.360 nan 0.000 0.450 240 A N 2.001 124.858 122.820 0.061 0.000 2.604 240 A HA 0.548 4.868 4.320 0.000 0.000 0.295 240 A C -1.928 175.697 177.584 0.069 0.000 1.067 240 A CA -0.584 51.472 52.037 0.032 0.000 0.683 240 A CB 1.735 20.714 19.000 -0.034 0.000 1.281 240 A HN 0.594 nan 8.150 nan 0.000 0.407 241 H N 0.910 119.970 119.070 -0.015 0.000 2.690 241 H HA 0.467 5.023 4.556 0.000 0.000 0.368 241 H C -2.330 172.995 175.328 -0.004 0.000 1.150 241 H CA -1.685 54.368 56.048 0.009 0.000 1.174 241 H CB 2.706 32.476 29.762 0.015 0.000 1.684 241 H HN 0.286 nan 8.280 nan 0.000 0.538 242 P HA -0.035 nan 4.420 nan 0.000 0.223 242 P C -0.280 177.123 177.300 0.170 0.000 1.151 242 P CA 1.252 64.412 63.100 0.101 0.000 0.787 242 P CB 0.462 32.182 31.700 0.035 0.000 0.788 243 D N -2.701 117.891 120.400 0.319 0.000 2.846 243 D HA 0.159 4.799 4.640 0.000 0.000 0.279 243 D C -2.025 174.291 176.300 0.026 0.000 1.222 243 D CA -1.875 52.219 54.000 0.157 0.000 0.769 243 D CB 0.048 40.952 40.800 0.172 0.000 1.299 243 D HN -0.174 nan 8.370 nan 0.000 0.537 244 P HA -0.206 nan 4.420 nan 0.000 0.215 244 P C 1.129 178.348 177.300 -0.135 0.000 1.163 244 P CA 1.263 64.305 63.100 -0.097 0.000 0.894 244 P CB 0.284 31.961 31.700 -0.040 0.000 0.791 245 E N -1.538 118.583 120.200 -0.131 0.000 2.149 245 E HA -0.299 4.051 4.350 0.000 0.000 0.215 245 E C 1.950 178.388 176.600 -0.269 0.000 1.055 245 E CA 1.628 57.898 56.400 -0.218 0.000 0.870 245 E CB -0.600 28.919 29.700 -0.301 0.000 0.764 245 E HN 0.486 nan 8.360 nan 0.000 0.463 246 H N -1.626 117.399 119.070 -0.075 0.000 2.525 246 H HA 0.213 4.769 4.556 0.000 0.000 0.275 246 H C 1.701 176.960 175.328 -0.115 0.000 0.984 246 H CA 0.978 56.981 56.048 -0.074 0.000 1.264 246 H CB 0.321 30.053 29.762 -0.049 0.000 1.432 246 H HN 0.194 nan 8.280 nan 0.000 0.549 247 A N 1.356 124.106 122.820 -0.116 0.000 2.147 247 A HA -0.019 4.301 4.320 0.000 0.000 0.211 247 A C 1.192 178.698 177.584 -0.129 0.000 1.160 247 A CA -0.221 51.689 52.037 -0.211 0.000 0.781 247 A CB -0.303 18.307 19.000 -0.651 0.000 0.842 247 A HN 0.367 nan 8.150 nan 0.000 0.475 248 K N 0.618 120.954 120.400 -0.107 0.000 2.178 248 K HA 0.004 4.324 4.320 0.000 0.000 0.256 248 K C 0.084 176.669 176.600 -0.026 0.000 1.258 248 K CA 0.395 56.645 56.287 -0.062 0.000 1.273 248 K CB -0.915 31.549 32.500 -0.059 0.000 0.834 248 K HN 0.319 nan 8.250 nan 0.000 0.447 249 C N 2.303 121.596 119.300 -0.012 0.000 4.006 249 C HA 0.387 4.847 4.460 0.000 0.000 0.146 249 C C -0.093 174.911 174.990 0.023 0.000 2.288 249 C CA -0.096 58.929 59.018 0.012 0.000 1.236 249 C CB -0.161 27.594 27.740 0.025 0.000 1.909 249 C HN 0.959 nan 8.230 nan 0.000 0.523 250 D N -2.442 117.982 120.400 0.039 0.000 2.842 250 D HA 0.488 5.128 4.640 0.000 0.000 0.248 250 D C 0.088 176.437 176.300 0.081 0.000 1.140 250 D CA 1.152 55.184 54.000 0.055 0.000 0.728 250 D CB 1.046 41.877 40.800 0.052 0.000 1.595 250 D HN 0.759 nan 8.370 nan 0.000 0.450 251 G N 1.091 109.954 108.800 0.104 0.000 1.701 251 G HA2 0.011 3.971 3.960 0.000 0.000 0.057 251 G HA3 0.011 3.971 3.960 0.000 0.000 0.057 251 G C -2.699 172.309 174.900 0.179 0.000 1.314 251 G CA -0.234 44.961 45.100 0.159 0.000 1.162 251 G HN 0.488 nan 8.290 nan 0.000 0.358 252 P HA 0.530 nan 4.420 nan 0.000 0.304 252 P C -0.801 176.514 177.300 0.024 0.000 1.310 252 P CA 0.005 63.142 63.100 0.061 0.000 0.796 252 P CB 1.524 33.032 31.700 -0.320 0.000 1.297 253 S N -1.337 114.366 115.700 0.004 0.000 2.399 253 S HA 0.696 5.166 4.470 0.000 0.000 0.215 253 S C 0.015 174.593 174.600 -0.036 0.000 1.456 253 S CA -0.801 57.395 58.200 -0.007 0.000 1.199 253 S CB -0.264 62.941 63.200 0.008 0.000 1.063 253 S HN 0.571 nan 8.310 nan 0.000 0.476 254 A N 2.743 125.544 122.820 -0.032 0.000 2.536 254 A HA 0.463 4.783 4.320 0.000 0.000 0.234 254 A C 0.158 177.708 177.584 -0.056 0.000 1.076 254 A CA -0.266 51.754 52.037 -0.028 0.000 0.769 254 A CB -0.021 19.002 19.000 0.039 0.000 1.020 254 A HN 1.078 nan 8.150 nan 0.000 0.508 255 L N 2.256 123.428 121.223 -0.085 0.000 2.334 255 L HA 0.558 4.898 4.340 0.000 0.000 0.277 255 L C -2.367 174.441 176.870 -0.102 0.000 1.075 255 L CA -1.916 52.832 54.840 -0.153 0.000 0.804 255 L CB 1.184 43.082 42.059 -0.270 0.000 1.174 255 L HN 0.326 nan 8.230 nan 0.000 0.438 256 P HA 0.085 nan 4.420 nan 0.000 0.269 256 P C 1.019 178.278 177.300 -0.068 0.000 1.263 256 P CA 0.132 63.200 63.100 -0.055 0.000 0.813 256 P CB 0.510 32.181 31.700 -0.048 0.000 0.868 257 L N 3.634 124.822 121.223 -0.058 0.000 2.058 257 L HA -0.378 3.963 4.340 0.000 0.000 0.226 257 L C 2.121 178.994 176.870 0.005 0.000 1.089 257 L CA 2.326 57.112 54.840 -0.089 0.000 0.799 257 L CB -0.634 41.407 42.059 -0.029 0.000 0.900 257 L HN 0.355 nan 8.230 nan 0.000 0.442 258 A N -1.088 121.772 122.820 0.066 0.000 1.986 258 A HA -0.222 4.098 4.320 0.000 0.000 0.220 258 A C 2.027 179.677 177.584 0.109 0.000 1.171 258 A CA 1.628 53.736 52.037 0.119 0.000 0.640 258 A CB -0.322 18.708 19.000 0.050 0.000 0.811 258 A HN 0.345 nan 8.150 nan 0.000 0.451 259 K N -0.305 120.111 120.400 0.028 0.000 2.444 259 K HA 0.204 4.524 4.320 0.000 0.000 0.193 259 K C 1.497 178.111 176.600 0.023 0.000 1.024 259 K CA -0.145 56.158 56.287 0.028 0.000 1.077 259 K CB -0.285 32.211 32.500 -0.007 0.000 0.833 259 K HN 0.599 nan 8.250 nan 0.000 0.517 260 L N 1.346 122.514 121.223 -0.092 0.000 1.941 260 L HA -0.318 4.022 4.340 0.000 0.000 0.224 260 L C 2.469 179.354 176.870 0.024 0.000 1.081 260 L CA 1.971 56.708 54.840 -0.171 0.000 0.784 260 L CB -0.321 41.299 42.059 -0.731 0.000 0.894 260 L HN 0.308 nan 8.230 nan 0.000 0.436 261 E N 0.046 120.241 120.200 -0.009 0.000 2.026 261 E HA -0.253 4.097 4.350 0.000 0.000 0.206 261 E C -0.714 175.945 176.600 0.099 0.000 1.028 261 E CA 2.264 58.709 56.400 0.073 0.000 0.845 261 E CB -1.056 28.714 29.700 0.118 0.000 0.772 261 E HN 0.409 nan 8.360 nan 0.000 0.462 262 P HA -0.201 nan 4.420 nan 0.000 0.219 262 P C 1.292 178.671 177.300 0.132 0.000 1.144 262 P CA 1.289 64.447 63.100 0.097 0.000 0.806 262 P CB -0.283 31.471 31.700 0.090 0.000 0.771 263 F N 0.146 120.101 119.950 0.009 0.000 2.387 263 F HA 0.104 4.631 4.527 0.000 0.000 0.294 263 F C 2.098 177.913 175.800 0.027 0.000 1.093 263 F CA 0.588 58.594 58.000 0.010 0.000 1.420 263 F CB -0.621 38.376 39.000 -0.004 0.000 1.086 263 F HN -0.312 nan 8.300 nan 0.000 0.531 264 L N 0.339 121.534 121.223 -0.046 0.000 2.395 264 L HA -0.079 4.261 4.340 0.000 0.000 0.218 264 L C 2.141 178.974 176.870 -0.062 0.000 1.130 264 L CA 0.746 55.524 54.840 -0.103 0.000 0.826 264 L CB -0.483 41.630 42.059 0.089 0.000 0.941 264 L HN 0.099 nan 8.230 nan 0.000 0.451 265 K N -0.423 119.955 120.400 -0.036 0.000 2.148 265 K HA -0.142 4.178 4.320 0.000 0.000 0.204 265 K C 2.064 178.635 176.600 -0.049 0.000 1.050 265 K CA 0.755 57.032 56.287 -0.017 0.000 0.942 265 K CB 0.003 32.504 32.500 0.003 0.000 0.724 265 K HN 0.324 nan 8.250 nan 0.000 0.446 266 Q N 0.291 120.025 119.800 -0.111 0.000 2.061 266 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 266 Q C 2.204 178.114 176.000 -0.151 0.000 0.984 266 Q CA 1.372 57.097 55.803 -0.131 0.000 0.846 266 Q CB -0.156 28.463 28.738 -0.198 0.000 0.902 266 Q HN 0.349 nan 8.270 nan 0.000 0.421 267 M N 0.680 120.135 119.600 -0.242 0.000 2.066 267 M HA -0.140 4.340 4.480 0.000 0.000 0.259 267 M C 2.176 178.495 176.300 0.031 0.000 1.074 267 M CA 1.483 56.663 55.300 -0.200 0.000 1.114 267 M CB -1.266 31.110 32.600 -0.374 0.000 1.306 267 M HN 0.107 nan 8.290 nan 0.000 0.411 268 K N 0.425 120.924 120.400 0.165 0.000 2.044 268 K HA -0.126 4.194 4.320 0.000 0.000 0.210 268 K C 1.777 178.408 176.600 0.052 0.000 1.049 268 K CA 1.769 58.149 56.287 0.156 0.000 0.927 268 K CB -0.203 32.345 32.500 0.081 0.000 0.713 268 K HN 0.320 nan 8.250 nan 0.000 0.443 269 A N 0.222 123.050 122.820 0.013 0.000 2.272 269 A HA -0.082 4.238 4.320 0.000 0.000 0.213 269 A C 1.628 179.207 177.584 -0.009 0.000 1.183 269 A CA 1.170 53.203 52.037 -0.006 0.000 0.719 269 A CB -0.348 18.645 19.000 -0.011 0.000 0.771 269 A HN 0.408 nan 8.150 nan 0.000 0.484 270 I N -2.932 117.639 120.570 0.001 0.000 3.990 270 I HA 0.014 4.184 4.170 0.000 0.000 0.275 270 I C 1.701 177.831 176.117 0.022 0.000 1.157 270 I CA 0.729 62.030 61.300 0.003 0.000 1.338 270 I CB 0.204 38.193 38.000 -0.018 0.000 1.588 270 I HN 0.288 nan 8.210 nan 0.000 0.441 271 D N 1.157 121.596 120.400 0.064 0.000 2.311 271 D HA -0.220 4.420 4.640 0.000 0.000 0.212 271 D C 1.313 177.669 176.300 0.094 0.000 0.972 271 D CA 1.600 55.684 54.000 0.141 0.000 0.887 271 D CB 0.224 41.309 40.800 0.475 0.000 0.915 271 D HN 0.243 nan 8.370 nan 0.000 0.497 272 D N -0.364 120.056 120.400 0.034 0.000 2.584 272 D HA -0.042 4.598 4.640 0.000 0.000 0.254 272 D C 2.104 178.333 176.300 -0.117 0.000 1.085 272 D CA -0.108 53.873 54.000 -0.032 0.000 0.971 272 D CB -0.751 40.026 40.800 -0.039 0.000 1.103 272 D HN 0.059 nan 8.370 nan 0.000 0.453 273 L N 1.425 122.563 121.223 -0.142 0.000 2.113 273 L HA -0.217 4.124 4.340 0.000 0.000 0.221 273 L C 1.924 178.458 176.870 -0.560 0.000 1.084 273 L CA 1.691 56.361 54.840 -0.284 0.000 0.787 273 L CB -0.530 41.440 42.059 -0.148 0.000 0.893 273 L HN -0.063 nan 8.230 nan 0.000 0.440 274 V N -0.878 118.910 119.914 -0.210 0.000 2.685 274 V HA -0.110 4.010 4.120 0.000 0.000 0.244 274 V C 2.279 178.407 176.094 0.057 0.000 1.054 274 V CA 1.179 63.513 62.300 0.056 0.000 1.076 274 V CB -0.054 31.909 31.823 0.234 0.000 0.725 274 V HN 0.301 nan 8.190 nan 0.000 0.467 275 K N 1.198 121.592 120.400 -0.010 0.000 2.519 275 K HA -0.019 4.301 4.320 0.000 0.000 0.196 275 K C 1.073 177.660 176.600 -0.021 0.000 1.041 275 K CA 0.907 57.202 56.287 0.013 0.000 0.954 275 K CB -0.288 32.222 32.500 0.017 0.000 0.774 275 K HN 0.439 nan 8.250 nan 0.000 0.480 276 G N -0.224 108.505 108.800 -0.118 0.000 5.001 276 G HA2 0.282 4.242 3.960 0.000 0.000 0.304 276 G HA3 0.282 4.242 3.960 0.000 0.000 0.304 276 G C -1.156 173.645 174.900 -0.165 0.000 1.400 276 G CA -0.480 44.547 45.100 -0.121 0.000 1.029 276 G HN 0.002 nan 8.290 nan 0.000 0.584 277 F N 0.517 120.468 119.950 0.001 0.000 2.492 277 F HA 0.462 4.989 4.527 0.000 0.000 0.327 277 F C 0.332 176.131 175.800 -0.001 0.000 1.079 277 F CA -1.410 56.590 58.000 -0.001 0.000 0.967 277 F CB 1.983 40.982 39.000 -0.002 0.000 1.169 277 F HN -0.009 nan 8.300 nan 0.000 0.472 278 E N 2.251 122.599 120.200 0.247 0.000 2.220 278 E HA -0.033 4.317 4.350 0.000 0.000 0.272 278 E C 0.030 176.683 176.600 0.089 0.000 1.099 278 E CA -0.103 56.371 56.400 0.123 0.000 0.907 278 E CB 0.258 30.012 29.700 0.089 0.000 1.022 278 E HN 0.569 nan 8.360 nan 0.000 0.428 279 E N 2.669 122.911 120.200 0.069 0.000 3.495 279 E HA -0.192 4.158 4.350 0.000 0.000 0.272 279 E C -0.705 175.903 176.600 0.014 0.000 0.845 279 E CA 0.272 56.696 56.400 0.039 0.000 0.974 279 E CB 0.256 29.973 29.700 0.028 0.000 0.919 279 E HN 0.228 nan 8.360 nan 0.000 0.556 280 L N 4.658 125.875 121.223 -0.010 0.000 2.322 280 L HA 0.449 4.789 4.340 0.000 0.000 0.269 280 L C -0.771 176.083 176.870 -0.027 0.000 1.012 280 L CA -0.298 54.523 54.840 -0.032 0.000 0.815 280 L CB 1.925 43.938 42.059 -0.076 0.000 1.295 280 L HN 0.547 nan 8.230 nan 0.000 0.438 281 D N 1.267 121.651 120.400 -0.027 0.000 2.336 281 D HA 0.114 4.754 4.640 0.000 0.000 0.248 281 D C -0.202 176.083 176.300 -0.026 0.000 1.326 281 D CA -0.019 53.968 54.000 -0.022 0.000 0.973 281 D CB 1.405 42.197 40.800 -0.014 0.000 1.255 281 D HN 0.740 nan 8.370 nan 0.000 0.558 282 T N -0.120 114.416 114.554 -0.030 0.000 3.219 282 T HA 0.003 4.353 4.350 0.000 0.000 0.249 282 T C 1.576 176.263 174.700 -0.023 0.000 1.099 282 T CA 0.207 62.289 62.100 -0.030 0.000 0.988 282 T CB 0.483 69.329 68.868 -0.037 0.000 0.999 282 T HN 0.173 nan 8.240 nan 0.000 0.550 283 S N 1.693 117.382 115.700 -0.019 0.000 2.329 283 S HA 0.023 4.493 4.470 0.000 0.000 0.215 283 S C 1.028 175.620 174.600 -0.013 0.000 1.031 283 S CA 0.396 58.587 58.200 -0.016 0.000 0.985 283 S CB -0.122 63.070 63.200 -0.013 0.000 0.917 283 S HN 0.663 nan 8.310 nan 0.000 0.441 284 K N 0.000 120.393 120.400 -0.012 0.000 2.780 284 K HA 0.000 4.320 4.320 0.000 0.000 0.191 284 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 284 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543