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 1nvf_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.284 177.300 -0.026 0.000 1.155 4 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 4 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 5 T N 2.088 116.631 114.554 -0.019 0.000 2.806 5 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 5 T C -0.213 174.480 174.700 -0.011 0.000 0.966 5 T CA -0.614 61.479 62.100 -0.010 0.000 1.060 5 T CB 1.095 69.960 68.868 -0.005 0.000 0.927 5 T HN 0.195 nan 8.240 nan 0.000 0.485 6 K N 3.084 123.481 120.400 -0.005 0.000 2.358 6 K HA 0.544 4.863 4.320 -0.000 0.000 0.260 6 K C -0.747 175.851 176.600 -0.003 0.000 0.956 6 K CA -0.509 55.776 56.287 -0.003 0.000 0.834 6 K CB 1.452 33.955 32.500 0.005 0.000 1.102 6 K HN 0.540 nan 8.250 nan 0.000 0.431 7 I N 1.669 122.233 120.570 -0.009 0.000 2.433 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 7 I C -0.115 175.992 176.117 -0.016 0.000 1.001 7 I CA -0.645 60.650 61.300 -0.008 0.000 1.119 7 I CB 2.100 40.095 38.000 -0.008 0.000 1.289 7 I HN 0.439 nan 8.210 nan 0.000 0.438 8 S N 6.158 121.852 115.700 -0.010 0.000 2.578 8 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 8 S C -0.537 174.050 174.600 -0.021 0.000 1.195 8 S CA -0.476 57.713 58.200 -0.018 0.000 1.050 8 S CB 1.598 64.792 63.200 -0.010 0.000 1.012 8 S HN 0.368 nan 8.310 nan 0.000 0.511 9 I N 3.205 123.752 120.570 -0.039 0.000 2.607 9 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 9 I C -0.618 175.464 176.117 -0.059 0.000 1.129 9 I CA -1.053 60.217 61.300 -0.049 0.000 1.042 9 I CB 1.288 39.250 38.000 -0.063 0.000 1.242 9 I HN 0.779 nan 8.210 nan 0.000 0.421 10 L N 8.206 129.394 121.223 -0.058 0.000 3.795 10 L HA -0.269 4.071 4.340 -0.000 0.000 0.489 10 L C 1.212 178.051 176.870 -0.052 0.000 1.259 10 L CA 0.888 55.691 54.840 -0.061 0.000 0.765 10 L CB -1.438 40.577 42.059 -0.074 0.000 1.519 10 L HN 1.105 nan 8.230 nan 0.000 0.842 11 G N 0.187 108.965 108.800 -0.038 0.000 2.212 11 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 11 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 11 G C 0.367 175.248 174.900 -0.033 0.000 1.002 11 G CA 0.964 46.046 45.100 -0.030 0.000 0.729 11 G HN 0.579 nan 8.290 nan 0.000 0.517 12 R N -0.735 119.741 120.500 -0.041 0.000 2.651 12 R HA 0.351 4.691 4.340 -0.000 0.000 0.278 12 R C -0.657 175.617 176.300 -0.043 0.000 1.010 12 R CA -0.773 55.301 56.100 -0.043 0.000 0.896 12 R CB 1.270 31.534 30.300 -0.060 0.000 1.211 12 R HN 0.211 nan 8.270 nan 0.000 0.456 13 E N 1.422 121.603 120.200 -0.031 0.000 1.979 13 E HA 0.023 4.373 4.350 -0.000 0.000 0.285 13 E C 0.270 176.843 176.600 -0.046 0.000 1.188 13 E CA -0.061 56.322 56.400 -0.027 0.000 1.214 13 E CB 0.409 30.107 29.700 -0.004 0.000 1.210 13 E HN 0.561 nan 8.360 nan 0.000 0.477 14 S N 0.993 116.645 115.700 -0.080 0.000 2.575 14 S HA 0.084 4.554 4.470 -0.000 0.000 0.215 14 S C 0.551 175.056 174.600 -0.158 0.000 0.966 14 S CA -0.210 57.910 58.200 -0.133 0.000 0.911 14 S CB 0.014 63.117 63.200 -0.163 0.000 0.780 14 S HN 0.161 nan 8.310 nan 0.000 0.514 15 I N 2.954 123.464 120.570 -0.099 0.000 2.355 15 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 15 I C -0.686 175.408 176.117 -0.038 0.000 0.999 15 I CA -0.592 60.657 61.300 -0.085 0.000 1.163 15 I CB 1.410 39.373 38.000 -0.061 0.000 1.316 15 I HN 0.141 nan 8.210 nan 0.000 0.454 16 I N 5.760 126.320 120.570 -0.016 0.000 2.382 16 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 16 I C 0.062 176.201 176.117 0.036 0.000 1.002 16 I CA -0.683 60.636 61.300 0.032 0.000 1.135 16 I CB 1.438 39.518 38.000 0.134 0.000 1.288 16 I HN 0.596 nan 8.210 nan 0.000 0.448 17 A N 5.590 128.409 122.820 -0.002 0.000 2.318 17 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 17 A C -0.664 176.912 177.584 -0.014 0.000 1.159 17 A CA -0.284 51.754 52.037 0.002 0.000 0.799 17 A CB 1.708 20.706 19.000 -0.002 0.000 1.194 17 A HN 0.728 nan 8.150 nan 0.000 0.479 18 D N 0.573 120.970 120.400 -0.005 0.000 2.769 18 D HA 0.280 4.920 4.640 -0.000 0.000 0.309 18 D C -1.876 174.452 176.300 0.047 0.000 1.315 18 D CA -0.267 53.742 54.000 0.015 0.000 0.780 18 D CB 1.069 41.848 40.800 -0.035 0.000 1.312 18 D HN 0.277 nan 8.370 nan 0.000 0.437 19 F N 0.758 120.671 119.950 -0.062 0.000 2.427 19 F HA 0.518 5.044 4.527 -0.000 0.000 0.346 19 F C 1.067 176.828 175.800 -0.065 0.000 1.120 19 F CA 0.706 58.660 58.000 -0.076 0.000 1.033 19 F CB 1.197 40.142 39.000 -0.092 0.000 1.126 19 F HN 0.536 nan 8.300 nan 0.000 0.462 20 G N 5.349 114.091 108.800 -0.098 0.000 2.130 20 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 20 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 20 G C 0.884 175.812 174.900 0.046 0.000 0.999 20 G CA 0.267 45.392 45.100 0.041 0.000 0.686 20 G HN 0.717 nan 8.290 nan 0.000 0.515 21 L N -1.054 120.178 121.223 0.014 0.000 2.017 21 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 21 L C 2.700 179.679 176.870 0.181 0.000 1.073 21 L CA 2.106 57.011 54.840 0.108 0.000 0.745 21 L CB -0.411 41.720 42.059 0.120 0.000 0.894 21 L HN 0.594 nan 8.230 nan 0.000 0.432 22 W N 1.643 122.896 121.300 -0.078 0.000 2.315 22 W HA -0.292 4.368 4.660 -0.000 0.000 0.323 22 W C 2.676 179.255 176.519 0.100 0.000 1.233 22 W CA 1.656 59.000 57.345 -0.001 0.000 1.267 22 W CB -0.185 29.176 29.460 -0.165 0.000 1.160 22 W HN 0.115 nan 8.180 nan 0.000 0.474 23 R N -0.009 120.545 120.500 0.089 0.000 2.096 23 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 23 R C 0.563 176.847 176.300 -0.026 0.000 1.127 23 R CA 1.666 57.765 56.100 -0.001 0.000 0.968 23 R CB -0.553 29.799 30.300 0.087 0.000 0.861 23 R HN 0.437 nan 8.270 nan 0.000 0.440 24 N N -2.203 116.520 118.700 0.038 0.000 2.687 24 N HA 0.053 4.793 4.740 -0.000 0.000 0.275 24 N C -0.861 174.734 175.510 0.142 0.000 1.789 24 N CA -0.202 52.875 53.050 0.046 0.000 0.806 24 N CB 0.806 39.327 38.487 0.056 0.000 1.256 24 N HN 0.155 nan 8.380 nan 0.000 0.500 25 Y N -0.428 119.831 120.300 -0.067 0.000 2.670 25 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 25 Y C 0.867 176.691 175.900 -0.127 0.000 0.971 25 Y CA 0.142 58.204 58.100 -0.063 0.000 1.033 25 Y CB -0.181 38.266 38.460 -0.022 0.000 1.393 25 Y HN -0.047 nan 8.280 nan 0.000 0.543 26 V N 1.943 121.784 119.914 -0.121 0.000 2.287 26 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 26 V C 2.620 178.623 176.094 -0.153 0.000 1.053 26 V CA 2.447 64.527 62.300 -0.366 0.000 1.027 26 V CB -1.400 30.294 31.823 -0.216 0.000 0.646 26 V HN 0.580 nan 8.190 nan 0.000 0.447 27 A N -0.240 122.532 122.820 -0.080 0.000 1.873 27 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 27 A C 2.348 179.817 177.584 -0.191 0.000 1.193 27 A CA 2.570 54.481 52.037 -0.211 0.000 0.629 27 A CB -0.564 18.161 19.000 -0.458 0.000 0.826 27 A HN 0.543 nan 8.150 nan 0.000 0.447 28 K N -0.736 119.525 120.400 -0.233 0.000 1.985 28 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 28 K C 1.885 178.355 176.600 -0.215 0.000 1.047 28 K CA 1.867 58.020 56.287 -0.223 0.000 0.932 28 K CB -0.369 31.997 32.500 -0.223 0.000 0.716 28 K HN 0.413 nan 8.250 nan 0.000 0.439 29 D N 0.406 120.593 120.400 -0.355 0.000 2.133 29 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 29 D C 1.989 178.280 176.300 -0.014 0.000 0.997 29 D CA 1.246 55.087 54.000 -0.264 0.000 0.840 29 D CB -0.010 40.516 40.800 -0.457 0.000 0.947 29 D HN 0.206 nan 8.370 nan 0.000 0.452 30 L N 0.062 121.309 121.223 0.039 0.000 2.012 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 30 L C 2.407 179.391 176.870 0.189 0.000 1.073 30 L CA 0.914 55.873 54.840 0.198 0.000 0.748 30 L CB -0.356 41.841 42.059 0.230 0.000 0.891 30 L HN 0.221 nan 8.230 nan 0.000 0.431 31 I N -0.875 119.722 120.570 0.045 0.000 2.676 31 I HA -0.188 3.982 4.170 -0.000 0.000 0.259 31 I C 2.411 178.567 176.117 0.064 0.000 1.194 31 I CA 1.154 62.479 61.300 0.041 0.000 1.473 31 I CB -0.208 37.727 38.000 -0.108 0.000 1.096 31 I HN 0.346 nan 8.210 nan 0.000 0.443 32 S N -0.561 115.160 115.700 0.034 0.000 2.460 32 S HA 0.004 4.474 4.470 -0.000 0.000 0.226 32 S C 1.266 175.902 174.600 0.060 0.000 1.057 32 S CA 0.282 58.500 58.200 0.030 0.000 0.948 32 S CB -0.178 63.017 63.200 -0.008 0.000 0.822 32 S HN 0.265 nan 8.310 nan 0.000 0.512 33 D N 0.017 120.465 120.400 0.080 0.000 2.360 33 D HA 0.268 4.908 4.640 -0.000 0.000 0.210 33 D C -0.239 176.131 176.300 0.116 0.000 1.047 33 D CA 0.264 54.318 54.000 0.090 0.000 0.854 33 D CB 0.394 41.249 40.800 0.092 0.000 0.936 33 D HN 0.357 nan 8.370 nan 0.000 0.514 34 C N 0.958 120.361 119.300 0.172 0.000 3.114 34 C HA 0.355 4.815 4.460 -0.000 0.000 0.215 34 C C 0.438 175.574 174.990 0.244 0.000 1.759 34 C CA -1.157 57.982 59.018 0.201 0.000 1.455 34 C CB -1.181 26.727 27.740 0.280 0.000 2.528 34 C HN 0.155 nan 8.230 nan 0.000 0.511 35 S N 1.923 117.727 115.700 0.174 0.000 2.626 35 S HA 0.293 4.763 4.470 -0.000 0.000 0.303 35 S C 0.081 174.757 174.600 0.126 0.000 1.256 35 S CA 1.183 59.485 58.200 0.170 0.000 1.069 35 S CB 0.230 63.490 63.200 0.100 0.000 0.807 35 S HN 0.887 nan 8.310 nan 0.000 0.500 36 S N 2.127 117.928 115.700 0.168 0.000 2.627 36 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 36 S C 0.460 175.148 174.600 0.148 0.000 1.130 36 S CA 0.031 58.237 58.200 0.011 0.000 0.819 36 S CB 0.784 63.761 63.200 -0.371 0.000 1.100 36 S HN 1.075 nan 8.310 nan 0.000 0.465 37 T N -0.548 114.051 114.554 0.075 0.000 3.022 37 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 37 T C 0.338 175.140 174.700 0.171 0.000 1.060 37 T CA 0.491 62.675 62.100 0.139 0.000 1.013 37 T CB -0.080 68.836 68.868 0.080 0.000 0.982 37 T HN 0.595 nan 8.240 nan 0.000 0.508 38 T N 1.484 116.065 114.554 0.046 0.000 2.921 38 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 38 T C -2.022 172.596 174.700 -0.137 0.000 1.013 38 T CA -0.515 61.624 62.100 0.066 0.000 0.990 38 T CB 1.436 70.313 68.868 0.015 0.000 1.023 38 T HN 0.185 nan 8.240 nan 0.000 0.447 39 Y N 0.933 121.295 120.300 0.103 0.000 2.373 39 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 39 Y C -0.398 175.540 175.900 0.063 0.000 0.979 39 Y CA -1.091 57.054 58.100 0.075 0.000 1.080 39 Y CB 1.685 40.158 38.460 0.022 0.000 1.190 39 Y HN 0.353 nan 8.280 nan 0.000 0.446 40 V N 5.340 125.372 119.914 0.196 0.000 2.357 40 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 40 V C -0.681 175.520 176.094 0.179 0.000 1.018 40 V CA -0.730 61.700 62.300 0.217 0.000 0.841 40 V CB 1.511 33.461 31.823 0.211 0.000 0.991 40 V HN 0.543 nan 8.190 nan 0.000 0.437 41 L N 7.414 128.742 121.223 0.174 0.000 2.265 41 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 41 L C -0.331 176.580 176.870 0.069 0.000 1.058 41 L CA 0.353 55.259 54.840 0.111 0.000 0.809 41 L CB 1.433 43.564 42.059 0.119 0.000 1.179 41 L HN 0.461 nan 8.230 nan 0.000 0.429 42 V N 4.329 124.256 119.914 0.021 0.000 2.555 42 V HA 0.859 4.979 4.120 -0.000 0.000 0.302 42 V C 0.046 176.120 176.094 -0.033 0.000 1.038 42 V CA -0.377 61.913 62.300 -0.018 0.000 0.887 42 V CB 1.503 33.276 31.823 -0.083 0.000 0.991 42 V HN 0.892 nan 8.190 nan 0.000 0.434 43 T N 2.001 116.546 114.554 -0.015 0.000 2.686 43 T HA 0.386 4.736 4.350 -0.000 0.000 0.308 43 T C -2.095 172.597 174.700 -0.014 0.000 1.667 43 T CA -0.447 61.626 62.100 -0.045 0.000 0.987 43 T CB 1.796 70.628 68.868 -0.060 0.000 1.652 43 T HN 0.948 nan 8.240 nan 0.000 0.496 44 D N -0.280 120.104 120.400 -0.027 0.000 2.440 44 D HA 0.398 5.038 4.640 -0.000 0.000 0.258 44 D C 1.668 177.963 176.300 -0.008 0.000 1.092 44 D CA 0.240 54.233 54.000 -0.012 0.000 1.016 44 D CB 0.116 40.906 40.800 -0.016 0.000 1.141 44 D HN 0.600 nan 8.370 nan 0.000 0.552 45 T N -2.244 112.304 114.554 -0.010 0.000 2.759 45 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 45 T C 1.340 176.047 174.700 0.011 0.000 1.042 45 T CA 1.058 63.154 62.100 -0.005 0.000 1.140 45 T CB -0.485 68.376 68.868 -0.012 0.000 0.864 45 T HN 0.347 nan 8.240 nan 0.000 0.455 46 N N 1.516 120.223 118.700 0.013 0.000 2.080 46 N HA 0.045 4.785 4.740 -0.000 0.000 0.189 46 N C 2.000 177.540 175.510 0.051 0.000 1.036 46 N CA 1.581 54.646 53.050 0.026 0.000 0.846 46 N CB -0.249 38.252 38.487 0.023 0.000 1.015 46 N HN 0.473 nan 8.380 nan 0.000 0.423 47 I N 0.588 121.188 120.570 0.051 0.000 2.439 47 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 47 I C 2.497 178.703 176.117 0.150 0.000 1.139 47 I CA 0.768 62.135 61.300 0.112 0.000 1.438 47 I CB -0.558 37.431 38.000 -0.018 0.000 1.085 47 I HN 0.088 nan 8.210 nan 0.000 0.427 48 G N 1.165 110.014 108.800 0.082 0.000 2.433 48 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 48 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 48 G C 1.831 176.798 174.900 0.112 0.000 1.186 48 G CA 1.111 46.272 45.100 0.102 0.000 0.779 48 G HN 0.494 nan 8.290 nan 0.000 0.543 49 S N 0.434 116.174 115.700 0.066 0.000 2.419 49 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 49 S C 2.260 176.876 174.600 0.026 0.000 1.019 49 S CA 1.225 59.452 58.200 0.046 0.000 0.982 49 S CB -0.290 62.924 63.200 0.024 0.000 0.789 49 S HN 0.380 nan 8.310 nan 0.000 0.490 50 I N -1.399 119.167 120.570 -0.007 0.000 2.585 50 I HA 0.073 4.243 4.170 -0.000 0.000 0.254 50 I C 1.622 177.584 176.117 -0.259 0.000 1.129 50 I CA 0.962 62.150 61.300 -0.186 0.000 1.455 50 I CB -0.023 37.774 38.000 -0.338 0.000 1.111 50 I HN 0.246 nan 8.210 nan 0.000 0.433 51 Y N -0.286 120.133 120.300 0.198 0.000 2.423 51 Y HA 0.001 4.551 4.550 -0.000 0.000 0.257 51 Y C 2.677 178.917 175.900 0.567 0.000 1.087 51 Y CA 0.639 58.960 58.100 0.367 0.000 1.258 51 Y CB -0.207 38.369 38.460 0.194 0.000 1.237 51 Y HN 0.088 nan 8.280 nan 0.000 0.517 52 T N -2.198 112.656 114.554 0.501 0.000 2.812 52 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 52 T C -0.587 174.352 174.700 0.400 0.000 1.042 52 T CA 0.776 63.173 62.100 0.495 0.000 1.140 52 T CB -1.358 67.692 68.868 0.304 0.000 0.870 52 T HN 0.031 nan 8.240 nan 0.000 0.445 53 P HA -0.192 nan 4.420 nan 0.000 0.214 53 P C 2.240 179.645 177.300 0.175 0.000 1.169 53 P CA 2.272 65.483 63.100 0.185 0.000 0.908 53 P CB -0.398 31.383 31.700 0.134 0.000 0.791 54 S N -1.604 114.219 115.700 0.205 0.000 2.387 54 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 54 S C 1.932 176.550 174.600 0.029 0.000 1.035 54 S CA 1.330 59.607 58.200 0.128 0.000 1.014 54 S CB -1.808 61.503 63.200 0.186 0.000 0.836 54 S HN 0.044 nan 8.310 nan 0.000 0.466 55 F N 2.700 122.588 119.950 -0.103 0.000 2.163 55 F HA 0.085 4.612 4.527 -0.000 0.000 0.297 55 F C 2.377 178.112 175.800 -0.108 0.000 1.094 55 F CA 1.373 59.175 58.000 -0.330 0.000 1.290 55 F CB -0.424 38.321 39.000 -0.426 0.000 1.017 55 F HN 0.201 nan 8.300 nan 0.000 0.483 56 E N -0.266 119.973 120.200 0.066 0.000 2.097 56 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 56 E C 1.995 178.579 176.600 -0.027 0.000 1.000 56 E CA 1.606 58.032 56.400 0.043 0.000 0.804 56 E CB -0.293 29.475 29.700 0.113 0.000 0.740 56 E HN 0.365 nan 8.360 nan 0.000 0.454 57 E N 1.024 121.191 120.200 -0.056 0.000 2.047 57 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 57 E C 1.908 178.409 176.600 -0.164 0.000 0.987 57 E CA 1.373 57.726 56.400 -0.079 0.000 0.799 57 E CB -0.316 29.355 29.700 -0.049 0.000 0.752 57 E HN 0.205 nan 8.360 nan 0.000 0.449 58 A N -0.161 122.508 122.820 -0.252 0.000 1.978 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 58 A C 2.160 179.510 177.584 -0.389 0.000 1.170 58 A CA 1.466 53.306 52.037 -0.329 0.000 0.636 58 A CB -0.878 17.866 19.000 -0.427 0.000 0.810 58 A HN 0.434 nan 8.150 nan 0.000 0.448 59 F N 0.235 119.794 119.950 -0.651 0.000 2.074 59 F HA -0.048 4.479 4.527 -0.000 0.000 0.293 59 F C 2.390 177.986 175.800 -0.340 0.000 1.116 59 F CA 1.693 59.333 58.000 -0.601 0.000 1.212 59 F CB -0.368 38.247 39.000 -0.640 0.000 0.998 59 F HN 0.108 nan 8.300 nan 0.000 0.471 60 R N 1.373 121.696 120.500 -0.296 0.000 2.096 60 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 60 R C 2.354 178.472 176.300 -0.303 0.000 1.139 60 R CA 1.986 57.905 56.100 -0.301 0.000 0.952 60 R CB -0.817 29.411 30.300 -0.120 0.000 0.854 60 R HN 0.368 nan 8.270 nan 0.000 0.436 61 K N -0.211 120.044 120.400 -0.241 0.000 2.020 61 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 61 K C 2.026 178.487 176.600 -0.231 0.000 1.050 61 K CA 1.394 57.562 56.287 -0.199 0.000 0.929 61 K CB -0.095 32.306 32.500 -0.166 0.000 0.714 61 K HN -0.054 nan 8.250 nan 0.000 0.443 62 R N -0.275 120.049 120.500 -0.294 0.000 2.276 62 R HA 0.078 4.418 4.340 -0.000 0.000 0.203 62 R C 1.413 177.513 176.300 -0.333 0.000 1.017 62 R CA 0.845 56.777 56.100 -0.279 0.000 1.010 62 R CB -0.009 30.130 30.300 -0.269 0.000 0.900 62 R HN 0.323 nan 8.270 nan 0.000 0.469 63 A N -0.676 121.861 122.820 -0.470 0.000 2.220 63 A HA 0.281 4.601 4.320 -0.000 0.000 0.211 63 A C 1.983 179.388 177.584 -0.298 0.000 1.176 63 A CA 0.688 52.434 52.037 -0.485 0.000 0.834 63 A CB 0.051 18.523 19.000 -0.880 0.000 0.868 63 A HN 0.199 nan 8.150 nan 0.000 0.488 64 A N 0.339 123.011 122.820 -0.246 0.000 1.930 64 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 64 A C 1.866 179.377 177.584 -0.121 0.000 1.175 64 A CA 1.947 53.888 52.037 -0.160 0.000 0.627 64 A CB -0.296 18.622 19.000 -0.136 0.000 0.815 64 A HN 0.462 nan 8.150 nan 0.000 0.443 65 E N -0.969 119.155 120.200 -0.125 0.000 2.358 65 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 65 E C -0.273 176.279 176.600 -0.079 0.000 1.010 65 E CA 0.107 56.452 56.400 -0.092 0.000 0.856 65 E CB -0.188 29.459 29.700 -0.088 0.000 0.795 65 E HN 0.426 nan 8.360 nan 0.000 0.504 66 I N 0.415 120.928 120.570 -0.095 0.000 2.385 66 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 66 I C 0.021 176.109 176.117 -0.048 0.000 0.988 66 I CA -0.220 61.041 61.300 -0.065 0.000 1.265 66 I CB 1.734 39.694 38.000 -0.067 0.000 1.388 66 I HN -0.180 nan 8.210 nan 0.000 0.480 67 T N 6.946 121.484 114.554 -0.026 0.000 2.786 67 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 67 T C -2.053 172.647 174.700 -0.000 0.000 0.992 67 T CA -1.233 60.858 62.100 -0.016 0.000 0.954 67 T CB 0.573 69.431 68.868 -0.016 0.000 0.934 67 T HN 0.528 nan 8.240 nan 0.000 0.440 68 P HA 0.444 nan 4.420 nan 0.000 0.276 68 P C -0.613 176.688 177.300 0.001 0.000 1.261 68 P CA -0.638 62.463 63.100 0.003 0.000 0.800 68 P CB 0.793 32.501 31.700 0.013 0.000 1.066 69 S N 2.036 117.729 115.700 -0.012 0.000 2.505 69 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 69 S C -1.480 173.132 174.600 0.021 0.000 1.274 69 S CA -0.625 57.555 58.200 -0.034 0.000 1.053 69 S CB -0.039 63.121 63.200 -0.067 0.000 0.919 69 S HN 0.444 nan 8.310 nan 0.000 0.490 70 P HA 0.275 nan 4.420 nan 0.000 0.288 70 P C -0.645 176.816 177.300 0.268 0.000 1.291 70 P CA -0.553 62.674 63.100 0.211 0.000 0.766 70 P CB 0.548 32.473 31.700 0.376 0.000 1.242 71 R N -1.297 119.455 120.500 0.420 0.000 2.837 71 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 71 R C -1.276 175.297 176.300 0.455 0.000 0.993 71 R CA -1.189 55.158 56.100 0.411 0.000 0.931 71 R CB 0.792 31.229 30.300 0.228 0.000 1.206 71 R HN 0.271 nan 8.270 nan 0.000 0.474 72 L N 1.875 123.276 121.223 0.296 0.000 2.362 72 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 72 L C -1.682 175.263 176.870 0.126 0.000 0.998 72 L CA -0.756 54.070 54.840 -0.022 0.000 0.820 72 L CB 1.872 43.659 42.059 -0.452 0.000 1.270 72 L HN 0.679 nan 8.230 nan 0.000 0.415 73 L N 5.967 127.301 121.223 0.185 0.000 2.385 73 L HA 0.575 4.914 4.340 -0.000 0.000 0.273 73 L C -1.123 175.978 176.870 0.385 0.000 0.990 73 L CA -0.628 54.409 54.840 0.329 0.000 0.821 73 L CB 2.006 44.277 42.059 0.354 0.000 1.279 73 L HN 0.481 nan 8.230 nan 0.000 0.412 74 I N 2.987 123.753 120.570 0.326 0.000 2.378 74 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 74 I C -0.790 175.306 176.117 -0.034 0.000 0.992 74 I CA -0.390 61.008 61.300 0.163 0.000 1.154 74 I CB 1.289 39.362 38.000 0.121 0.000 1.315 74 I HN 0.314 nan 8.210 nan 0.000 0.448 75 Y N 5.744 125.842 120.300 -0.336 0.000 2.352 75 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 75 Y C -0.896 174.801 175.900 -0.338 0.000 0.992 75 Y CA -0.918 56.791 58.100 -0.651 0.000 1.100 75 Y CB 1.276 39.156 38.460 -0.966 0.000 1.192 75 Y HN 0.583 nan 8.280 nan 0.000 0.458 76 N N 3.975 122.429 118.700 -0.411 0.000 2.399 76 N HA 0.704 5.444 4.740 -0.000 0.000 0.280 76 N C -0.603 174.827 175.510 -0.133 0.000 1.008 76 N CA -0.556 52.402 53.050 -0.153 0.000 0.894 76 N CB 1.479 39.872 38.487 -0.157 0.000 1.273 76 N HN 0.818 nan 8.380 nan 0.000 0.486 77 R N 1.525 122.070 120.500 0.076 0.000 2.828 77 R HA 0.749 5.089 4.340 -0.000 0.000 0.264 77 R C -2.793 173.521 176.300 0.022 0.000 1.022 77 R CA -1.969 54.193 56.100 0.104 0.000 1.021 77 R CB -0.534 29.870 30.300 0.173 0.000 1.163 77 R HN 0.388 nan 8.270 nan 0.000 0.494 78 P HA 0.111 nan 4.420 nan 0.000 0.264 78 P C -2.351 174.949 177.300 -0.000 0.000 1.229 78 P CA -0.683 62.418 63.100 0.001 0.000 0.780 78 P CB 0.383 32.085 31.700 0.003 0.000 0.808 79 P HA 0.188 nan 4.420 nan 0.000 0.266 79 P C 0.194 177.490 177.300 -0.006 0.000 1.195 79 P CA 0.699 63.795 63.100 -0.008 0.000 0.768 79 P CB 0.652 32.349 31.700 -0.006 0.000 0.838 80 G N 1.778 110.572 108.800 -0.010 0.000 2.348 80 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.606 80 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.606 80 G C 0.001 174.894 174.900 -0.011 0.000 1.466 80 G CA -0.474 44.622 45.100 -0.007 0.000 0.950 80 G HN 0.457 nan 8.290 nan 0.000 0.657 81 E N -0.155 120.039 120.200 -0.010 0.000 2.520 81 E HA 0.126 4.476 4.350 -0.000 0.000 0.201 81 E C 1.829 178.421 176.600 -0.012 0.000 1.122 81 E CA 1.208 57.599 56.400 -0.015 0.000 0.896 81 E CB 0.226 29.921 29.700 -0.008 0.000 0.891 81 E HN 0.946 nan 8.360 nan 0.000 0.533 82 V N -0.928 118.981 119.914 -0.008 0.000 3.647 82 V HA 0.120 4.239 4.120 -0.000 0.000 0.279 82 V C 1.135 177.226 176.094 -0.005 0.000 1.314 82 V CA 0.914 63.211 62.300 -0.005 0.000 1.125 82 V CB 0.233 32.055 31.823 -0.001 0.000 0.907 82 V HN 0.240 nan 8.190 nan 0.000 0.434 83 S N -0.344 115.350 115.700 -0.009 0.000 2.540 83 S HA 0.248 4.718 4.470 -0.000 0.000 0.218 83 S C 0.944 175.535 174.600 -0.015 0.000 0.977 83 S CA -0.205 57.989 58.200 -0.009 0.000 0.918 83 S CB 0.010 63.204 63.200 -0.009 0.000 0.806 83 S HN 0.402 nan 8.310 nan 0.000 0.496 84 K N 3.608 123.998 120.400 -0.017 0.000 2.278 84 K HA 0.186 4.506 4.320 -0.000 0.000 0.237 84 K C -0.182 176.415 176.600 -0.005 0.000 1.229 84 K CA -0.085 56.193 56.287 -0.016 0.000 1.155 84 K CB -0.110 32.371 32.500 -0.031 0.000 1.590 84 K HN 0.424 nan 8.250 nan 0.000 0.290 85 S N -0.559 115.144 115.700 0.005 0.000 2.720 85 S HA 0.398 4.868 4.470 -0.000 0.000 0.287 85 S C 0.753 175.366 174.600 0.022 0.000 1.168 85 S CA -1.037 57.170 58.200 0.013 0.000 0.832 85 S CB 1.636 64.839 63.200 0.005 0.000 1.166 85 S HN 0.383 nan 8.310 nan 0.000 0.493 86 R N 0.234 120.747 120.500 0.022 0.000 2.075 86 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 86 R C 2.498 178.795 176.300 -0.005 0.000 1.126 86 R CA 1.693 57.802 56.100 0.015 0.000 0.963 86 R CB -0.475 29.834 30.300 0.015 0.000 0.858 86 R HN 0.809 nan 8.270 nan 0.000 0.435 87 Q N 0.188 119.988 119.800 0.001 0.000 2.030 87 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 87 Q C 1.616 177.615 176.000 -0.003 0.000 0.986 87 Q CA 2.313 58.117 55.803 0.002 0.000 0.843 87 Q CB 0.001 28.745 28.738 0.010 0.000 0.904 87 Q HN 0.261 nan 8.270 nan 0.000 0.420 88 T N 0.965 115.514 114.554 -0.008 0.000 2.720 88 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 88 T C 1.640 176.291 174.700 -0.081 0.000 1.037 88 T CA 1.618 63.702 62.100 -0.027 0.000 1.144 88 T CB -0.248 68.602 68.868 -0.031 0.000 0.864 88 T HN 0.321 nan 8.240 nan 0.000 0.444 89 K N 0.996 121.350 120.400 -0.076 0.000 2.209 89 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 89 K C 2.349 178.885 176.600 -0.108 0.000 1.048 89 K CA 1.012 57.227 56.287 -0.120 0.000 0.940 89 K CB -0.209 32.222 32.500 -0.115 0.000 0.729 89 K HN 0.323 nan 8.250 nan 0.000 0.451 90 A N 1.406 124.191 122.820 -0.059 0.000 1.874 90 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 90 A C 1.649 179.241 177.584 0.013 0.000 1.189 90 A CA 1.492 53.512 52.037 -0.028 0.000 0.615 90 A CB -0.387 18.605 19.000 -0.013 0.000 0.830 90 A HN 0.327 nan 8.150 nan 0.000 0.443 91 D N 0.383 120.801 120.400 0.029 0.000 2.104 91 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 91 D C 1.915 178.293 176.300 0.131 0.000 0.994 91 D CA 1.354 55.419 54.000 0.108 0.000 0.830 91 D CB -0.392 40.494 40.800 0.144 0.000 0.959 91 D HN 0.496 nan 8.370 nan 0.000 0.452 92 I N 1.275 121.790 120.570 -0.092 0.000 2.208 92 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 92 I C 2.305 178.444 176.117 0.037 0.000 1.097 92 I CA 1.279 62.410 61.300 -0.280 0.000 1.363 92 I CB -0.264 37.407 38.000 -0.548 0.000 1.051 92 I HN 0.030 nan 8.210 nan 0.000 0.413 93 E N 0.610 120.833 120.200 0.038 0.000 2.047 93 E HA -0.201 4.148 4.350 -0.000 0.000 0.191 93 E C 1.799 178.528 176.600 0.214 0.000 0.987 93 E CA 1.209 57.699 56.400 0.149 0.000 0.799 93 E CB -0.102 29.653 29.700 0.091 0.000 0.752 93 E HN 0.448 nan 8.360 nan 0.000 0.449 94 D N 0.408 120.905 120.400 0.162 0.000 2.092 94 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 94 D C 1.511 177.936 176.300 0.209 0.000 0.994 94 D CA 0.835 54.928 54.000 0.154 0.000 0.828 94 D CB -0.519 40.357 40.800 0.127 0.000 0.963 94 D HN 0.229 nan 8.370 nan 0.000 0.450 95 W N 1.539 122.895 121.300 0.094 0.000 2.301 95 W HA -0.277 4.383 4.660 -0.000 0.000 0.325 95 W C 2.503 179.079 176.519 0.095 0.000 1.250 95 W CA 2.047 59.467 57.345 0.126 0.000 1.261 95 W CB -0.575 29.039 29.460 0.256 0.000 1.157 95 W HN -0.104 nan 8.180 nan 0.000 0.473 96 M N -0.073 119.640 119.600 0.190 0.000 2.144 96 M HA -0.273 4.207 4.480 -0.000 0.000 0.260 96 M C 2.121 178.392 176.300 -0.049 0.000 1.067 96 M CA 1.862 57.101 55.300 -0.103 0.000 1.095 96 M CB -0.839 31.696 32.600 -0.108 0.000 1.365 96 M HN 0.121 nan 8.290 nan 0.000 0.406 97 L N -1.069 120.218 121.223 0.106 0.000 2.217 97 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 97 L C 2.372 179.230 176.870 -0.020 0.000 1.107 97 L CA 0.746 55.636 54.840 0.083 0.000 0.783 97 L CB -0.439 41.671 42.059 0.084 0.000 0.919 97 L HN 0.207 nan 8.230 nan 0.000 0.442 98 S N -1.445 114.214 115.700 -0.069 0.000 2.461 98 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 98 S C 0.795 175.303 174.600 -0.154 0.000 1.005 98 S CA 0.167 58.313 58.200 -0.091 0.000 0.942 98 S CB -0.132 63.027 63.200 -0.068 0.000 0.776 98 S HN 0.318 nan 8.310 nan 0.000 0.514 99 Q N 2.094 121.738 119.800 -0.260 0.000 2.394 99 Q HA 0.024 4.364 4.340 -0.000 0.000 0.303 99 Q C -0.014 175.905 176.000 -0.135 0.000 1.117 99 Q CA 0.681 56.323 55.803 -0.270 0.000 0.966 99 Q CB -0.016 28.514 28.738 -0.347 0.000 1.275 99 Q HN 0.459 nan 8.270 nan 0.000 0.429 100 N N 2.510 121.147 118.700 -0.105 0.000 2.569 100 N HA 0.283 5.023 4.740 -0.000 0.000 0.254 100 N C -2.156 173.333 175.510 -0.035 0.000 1.004 100 N CA -1.191 51.825 53.050 -0.055 0.000 0.904 100 N CB 1.058 39.521 38.487 -0.041 0.000 1.165 100 N HN 0.334 nan 8.380 nan 0.000 0.513 101 P HA 0.366 nan 4.420 nan 0.000 0.275 101 P C -2.858 174.418 177.300 -0.040 0.000 1.266 101 P CA -0.994 62.092 63.100 -0.024 0.000 0.793 101 P CB 0.157 31.853 31.700 -0.006 0.000 1.074 102 P HA 0.074 nan 4.420 nan 0.000 0.272 102 P C -0.472 176.831 177.300 0.005 0.000 1.240 102 P CA -0.208 62.879 63.100 -0.022 0.000 0.791 102 P CB 0.259 31.959 31.700 -0.000 0.000 0.978 103 C N 2.203 121.525 119.300 0.037 0.000 2.442 103 C HA 0.514 4.974 4.460 -0.000 0.000 0.362 103 C C 1.342 176.457 174.990 0.209 0.000 1.242 103 C CA -0.059 58.995 59.018 0.061 0.000 1.741 103 C CB -0.676 27.035 27.740 -0.049 0.000 2.378 103 C HN 0.616 nan 8.230 nan 0.000 0.549 104 G N 2.418 111.293 108.800 0.126 0.000 2.557 104 G HA2 0.313 4.272 3.960 -0.000 0.000 0.292 104 G HA3 0.313 4.272 3.960 -0.000 0.000 0.292 104 G C 0.682 175.672 174.900 0.149 0.000 1.237 104 G CA -0.697 44.477 45.100 0.124 0.000 0.978 104 G HN 0.767 nan 8.290 nan 0.000 0.498 105 R N -0.252 120.309 120.500 0.102 0.000 2.397 105 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 105 R C 1.177 177.529 176.300 0.088 0.000 1.102 105 R CA 1.248 57.411 56.100 0.104 0.000 1.040 105 R CB 0.130 30.466 30.300 0.060 0.000 0.844 105 R HN 0.678 nan 8.270 nan 0.000 0.478 106 D N -0.977 119.457 120.400 0.056 0.000 2.349 106 D HA -0.031 4.609 4.640 -0.000 0.000 0.214 106 D C -0.045 176.235 176.300 -0.034 0.000 1.063 106 D CA 0.001 54.012 54.000 0.019 0.000 0.847 106 D CB 0.036 40.841 40.800 0.009 0.000 0.933 106 D HN -0.215 nan 8.370 nan 0.000 0.513 107 T N 0.723 115.272 114.554 -0.008 0.000 2.934 107 T HA 0.188 4.537 4.350 -0.000 0.000 0.306 107 T C 0.088 174.739 174.700 -0.081 0.000 1.042 107 T CA -0.035 62.023 62.100 -0.070 0.000 1.145 107 T CB 1.730 70.572 68.868 -0.043 0.000 0.982 107 T HN -0.097 nan 8.240 nan 0.000 0.544 108 V N 4.855 124.651 119.914 -0.197 0.000 2.350 108 V HA 0.277 4.397 4.120 -0.000 0.000 0.285 108 V C 0.057 176.183 176.094 0.054 0.000 1.014 108 V CA -0.757 61.490 62.300 -0.088 0.000 0.831 108 V CB 1.551 33.227 31.823 -0.245 0.000 1.000 108 V HN 0.710 nan 8.190 nan 0.000 0.433 109 V N 6.726 126.724 119.914 0.140 0.000 2.465 109 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 109 V C 0.055 176.288 176.094 0.231 0.000 1.045 109 V CA -0.324 62.073 62.300 0.161 0.000 0.938 109 V CB 1.502 33.392 31.823 0.112 0.000 0.986 109 V HN 0.652 nan 8.190 nan 0.000 0.467 110 I N 4.060 124.742 120.570 0.187 0.000 2.330 110 I HA 0.546 4.715 4.170 -0.000 0.000 0.289 110 I C 0.517 176.692 176.117 0.097 0.000 1.001 110 I CA -0.437 60.963 61.300 0.166 0.000 1.193 110 I CB 1.528 39.611 38.000 0.139 0.000 1.345 110 I HN 0.661 nan 8.210 nan 0.000 0.461 111 A N 7.503 130.387 122.820 0.107 0.000 2.391 111 A HA 0.485 4.805 4.320 -0.000 0.000 0.316 111 A C -0.547 176.984 177.584 -0.090 0.000 1.381 111 A CA -0.304 51.755 52.037 0.035 0.000 0.998 111 A CB 0.063 19.134 19.000 0.118 0.000 1.147 111 A HN 0.636 nan 8.150 nan 0.000 0.545 112 L N 3.806 124.928 121.223 -0.167 0.000 2.321 112 L HA 0.716 5.056 4.340 -0.000 0.000 0.272 112 L C 0.331 176.987 176.870 -0.355 0.000 1.050 112 L CA 0.977 55.601 54.840 -0.360 0.000 0.893 112 L CB 0.289 42.100 42.059 -0.412 0.000 1.272 112 L HN 0.900 nan 8.230 nan 0.000 0.435 113 G N 1.646 110.220 108.800 -0.377 0.000 2.323 113 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 113 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 113 G C -0.452 174.290 174.900 -0.264 0.000 1.278 113 G CA -0.247 44.667 45.100 -0.310 0.000 0.860 113 G HN 0.710 nan 8.290 nan 0.000 0.504 114 G N -0.987 107.699 108.800 -0.189 0.000 2.624 114 G HA2 0.490 4.450 3.960 -0.000 0.000 0.217 114 G HA3 0.490 4.450 3.960 -0.000 0.000 0.217 114 G C 1.499 176.335 174.900 -0.105 0.000 1.506 114 G CA 0.784 45.797 45.100 -0.146 0.000 1.072 114 G HN 1.645 nan 8.290 nan 0.000 0.568 115 G N -1.263 107.489 108.800 -0.081 0.000 2.422 115 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 115 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 115 G C 1.646 176.506 174.900 -0.068 0.000 1.140 115 G CA 1.283 46.340 45.100 -0.070 0.000 0.775 115 G HN 0.359 nan 8.290 nan 0.000 0.545 116 V N 1.148 121.023 119.914 -0.066 0.000 2.244 116 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 116 V C 2.738 178.800 176.094 -0.054 0.000 1.042 116 V CA 1.591 63.857 62.300 -0.057 0.000 1.006 116 V CB -0.434 31.360 31.823 -0.048 0.000 0.641 116 V HN 0.360 nan 8.190 nan 0.000 0.446 117 I N 0.556 121.088 120.570 -0.064 0.000 2.361 117 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 117 I C 2.456 178.544 176.117 -0.048 0.000 1.133 117 I CA 1.496 62.757 61.300 -0.066 0.000 1.413 117 I CB -0.746 37.202 38.000 -0.088 0.000 1.073 117 I HN 0.424 nan 8.210 nan 0.000 0.424 118 G N 0.366 109.141 108.800 -0.041 0.000 2.414 118 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.215 118 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.215 118 G C 1.270 176.187 174.900 0.028 0.000 1.188 118 G CA 0.745 45.849 45.100 0.007 0.000 0.783 118 G HN 0.244 nan 8.290 nan 0.000 0.537 119 D N 0.058 120.455 120.400 -0.006 0.000 2.123 119 D HA -0.094 4.545 4.640 -0.000 0.000 0.196 119 D C 2.382 178.688 176.300 0.010 0.000 0.992 119 D CA 0.617 54.611 54.000 -0.010 0.000 0.833 119 D CB -0.276 40.494 40.800 -0.050 0.000 0.954 119 D HN 0.236 nan 8.370 nan 0.000 0.455 120 L N 0.655 121.876 121.223 -0.003 0.000 1.988 120 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 120 L C 2.220 179.072 176.870 -0.030 0.000 1.071 120 L CA 1.811 56.654 54.840 0.005 0.000 0.744 120 L CB -1.053 40.982 42.059 -0.039 0.000 0.893 120 L HN -0.060 nan 8.230 nan 0.000 0.433 121 T N -0.318 114.198 114.554 -0.062 0.000 2.665 121 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 121 T C 1.680 176.269 174.700 -0.185 0.000 1.035 121 T CA 1.433 63.474 62.100 -0.097 0.000 1.151 121 T CB -1.064 67.786 68.868 -0.031 0.000 0.862 121 T HN 0.613 nan 8.240 nan 0.000 0.438 122 G N 0.444 109.126 108.800 -0.196 0.000 2.432 122 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 122 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 122 G C 1.339 176.074 174.900 -0.274 0.000 1.135 122 G CA 0.301 45.061 45.100 -0.567 0.000 0.767 122 G HN 0.425 nan 8.290 nan 0.000 0.550 123 F N 1.423 121.221 119.950 -0.254 0.000 2.163 123 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 123 F C 2.655 178.306 175.800 -0.247 0.000 1.094 123 F CA 0.459 58.331 58.000 -0.213 0.000 1.290 123 F CB -0.597 38.318 39.000 -0.143 0.000 1.017 123 F HN 0.013 nan 8.300 nan 0.000 0.483 124 V N 0.673 120.438 119.914 -0.248 0.000 2.332 124 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 124 V C 2.791 178.718 176.094 -0.278 0.000 1.055 124 V CA 1.929 64.037 62.300 -0.319 0.000 1.038 124 V CB -1.619 30.062 31.823 -0.236 0.000 0.651 124 V HN 0.430 nan 8.190 nan 0.000 0.450 125 A N 0.448 123.096 122.820 -0.287 0.000 1.933 125 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 125 A C 2.546 179.858 177.584 -0.452 0.000 1.175 125 A CA 2.188 54.082 52.037 -0.239 0.000 0.628 125 A CB -0.710 18.147 19.000 -0.239 0.000 0.814 125 A HN 0.703 nan 8.150 nan 0.000 0.444 126 S N -0.394 114.854 115.700 -0.755 0.000 2.402 126 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 126 S C 1.673 175.727 174.600 -0.911 0.000 1.021 126 S CA 1.941 59.296 58.200 -1.409 0.000 0.974 126 S CB -0.867 61.911 63.200 -0.703 0.000 0.800 126 S HN 0.810 nan 8.310 nan 0.000 0.484 127 T N -3.443 110.784 114.554 -0.544 0.000 3.044 127 T HA 0.264 4.614 4.350 -0.000 0.000 0.260 127 T C 0.182 174.722 174.700 -0.268 0.000 1.019 127 T CA -0.577 61.282 62.100 -0.401 0.000 0.921 127 T CB -0.631 67.983 68.868 -0.424 0.000 1.053 127 T HN 0.335 nan 8.240 nan 0.000 0.533 128 Y N 3.278 123.387 120.300 -0.318 0.000 2.650 128 Y HA 0.332 4.882 4.550 -0.000 0.000 0.342 128 Y C 1.114 176.921 175.900 -0.155 0.000 1.110 128 Y CA -0.674 57.304 58.100 -0.204 0.000 1.438 128 Y CB -0.370 37.998 38.460 -0.154 0.000 1.181 128 Y HN 0.251 nan 8.280 nan 0.000 0.526 129 M N 5.363 124.630 119.600 -0.556 0.000 2.612 129 M HA -0.467 4.013 4.480 -0.000 0.000 0.194 129 M C 0.601 176.778 176.300 -0.204 0.000 0.530 129 M CA 1.436 56.502 55.300 -0.389 0.000 0.548 129 M CB -0.878 31.487 32.600 -0.392 0.000 2.013 129 M HN 0.904 nan 8.290 nan 0.000 0.711 130 R N -2.709 117.665 120.500 -0.209 0.000 3.854 130 R HA -0.086 4.253 4.340 -0.000 0.000 0.430 130 R C 0.321 176.492 176.300 -0.215 0.000 1.068 130 R CA 0.629 56.617 56.100 -0.187 0.000 1.104 130 R CB -2.350 27.881 30.300 -0.115 0.000 1.729 130 R HN 1.192 nan 8.270 nan 0.000 0.533 131 G N -0.402 108.272 108.800 -0.209 0.000 3.162 131 G HA2 0.260 4.220 3.960 -0.000 0.000 0.599 131 G HA3 0.260 4.220 3.960 -0.000 0.000 0.599 131 G C -0.576 174.429 174.900 0.175 0.000 1.335 131 G CA -0.451 44.538 45.100 -0.184 0.000 1.091 131 G HN 0.734 nan 8.290 nan 0.000 0.570 132 V N -0.102 119.972 119.914 0.267 0.000 3.074 132 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 132 V C 0.510 176.881 176.094 0.461 0.000 1.117 132 V CA -1.673 60.814 62.300 0.312 0.000 1.014 132 V CB 1.789 33.745 31.823 0.222 0.000 1.057 132 V HN 0.921 nan 8.190 nan 0.000 0.438 133 R N 1.113 121.802 120.500 0.316 0.000 2.679 133 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 133 R C -0.947 175.582 176.300 0.383 0.000 1.076 133 R CA 0.046 56.329 56.100 0.305 0.000 1.160 133 R CB 0.771 31.160 30.300 0.147 0.000 1.054 133 R HN 0.966 nan 8.270 nan 0.000 0.507 134 Y N -1.896 118.480 120.300 0.127 0.000 2.656 134 Y HA 0.558 5.108 4.550 -0.000 0.000 0.334 134 Y C -1.568 174.381 175.900 0.082 0.000 1.179 134 Y CA -1.426 56.745 58.100 0.118 0.000 1.050 134 Y CB 0.764 39.314 38.460 0.151 0.000 1.308 134 Y HN 0.339 nan 8.280 nan 0.000 0.456 135 V N -0.100 119.797 119.914 -0.029 0.000 3.040 135 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 135 V C -1.244 174.799 176.094 -0.085 0.000 1.115 135 V CA -0.979 61.220 62.300 -0.169 0.000 0.998 135 V CB 2.098 33.969 31.823 0.080 0.000 1.042 135 V HN 0.878 nan 8.190 nan 0.000 0.433 136 Q N 1.460 121.171 119.800 -0.149 0.000 2.307 136 Q HA 0.626 4.966 4.340 -0.000 0.000 0.262 136 Q C -1.089 174.912 176.000 0.003 0.000 0.961 136 Q CA -0.471 55.294 55.803 -0.063 0.000 0.882 136 Q CB 2.345 31.018 28.738 -0.108 0.000 1.264 136 Q HN 0.772 nan 8.270 nan 0.000 0.446 137 V N 4.675 124.569 119.914 -0.032 0.000 2.320 137 V HA 0.193 4.313 4.120 -0.000 0.000 0.257 137 V C -2.170 173.740 176.094 -0.307 0.000 0.996 137 V CA -1.469 60.787 62.300 -0.073 0.000 0.928 137 V CB 0.950 32.680 31.823 -0.155 0.000 1.169 137 V HN 0.557 nan 8.190 nan 0.000 0.475 138 P HA 0.050 nan 4.420 nan 0.000 0.261 138 P C 0.873 177.902 177.300 -0.452 0.000 1.203 138 P CA 0.472 63.410 63.100 -0.270 0.000 0.767 138 P CB 0.991 32.603 31.700 -0.146 0.000 0.785 139 T N -0.650 113.527 114.554 -0.628 0.000 3.086 139 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 139 T C 0.808 175.304 174.700 -0.340 0.000 1.074 139 T CA 0.167 61.764 62.100 -0.838 0.000 0.988 139 T CB -0.387 67.815 68.868 -1.110 0.000 0.988 139 T HN 0.503 nan 8.240 nan 0.000 0.530 140 T N -1.006 113.411 114.554 -0.229 0.000 2.927 140 T HA 0.637 4.986 4.350 -0.000 0.000 0.286 140 T C 0.802 175.415 174.700 -0.145 0.000 1.040 140 T CA -0.946 61.075 62.100 -0.133 0.000 1.010 140 T CB 1.547 70.350 68.868 -0.108 0.000 1.177 140 T HN -0.057 nan 8.240 nan 0.000 0.546 141 L N 0.713 121.829 121.223 -0.178 0.000 2.044 141 L HA 0.269 4.609 4.340 -0.000 0.000 0.205 141 L C 2.366 179.117 176.870 -0.199 0.000 1.075 141 L CA 1.394 56.069 54.840 -0.275 0.000 0.747 141 L CB -1.120 40.615 42.059 -0.540 0.000 0.903 141 L HN 0.832 nan 8.230 nan 0.000 0.435 142 L N -0.667 120.467 121.223 -0.149 0.000 2.079 142 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 142 L C 2.317 179.146 176.870 -0.068 0.000 1.081 142 L CA 1.604 56.393 54.840 -0.084 0.000 0.752 142 L CB -0.349 41.691 42.059 -0.031 0.000 0.896 142 L HN 0.343 nan 8.230 nan 0.000 0.433 143 A N -0.860 121.907 122.820 -0.088 0.000 2.067 143 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 143 A C 2.160 179.691 177.584 -0.088 0.000 1.156 143 A CA 1.240 53.226 52.037 -0.086 0.000 0.683 143 A CB -0.323 18.608 19.000 -0.115 0.000 0.808 143 A HN 0.510 nan 8.150 nan 0.000 0.455 144 M N -0.440 119.099 119.600 -0.102 0.000 2.193 144 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 144 M C 1.906 178.161 176.300 -0.075 0.000 1.071 144 M CA 1.603 56.849 55.300 -0.090 0.000 1.140 144 M CB -0.013 32.525 32.600 -0.104 0.000 1.369 144 M HN 0.389 nan 8.290 nan 0.000 0.423 145 V N -3.319 116.545 119.914 -0.083 0.000 3.649 145 V HA 0.081 4.201 4.120 -0.000 0.000 0.275 145 V C 0.503 176.579 176.094 -0.030 0.000 1.281 145 V CA 1.369 63.632 62.300 -0.061 0.000 1.143 145 V CB -0.122 31.650 31.823 -0.085 0.000 0.892 145 V HN 0.401 nan 8.190 nan 0.000 0.441 146 D N 0.380 120.763 120.400 -0.029 0.000 2.573 146 D HA -0.004 4.636 4.640 -0.000 0.000 0.118 146 D C 2.015 178.309 176.300 -0.010 0.000 1.480 146 D CA 1.112 55.109 54.000 -0.005 0.000 1.470 146 D CB 0.124 40.940 40.800 0.025 0.000 2.083 146 D HN 0.226 nan 8.370 nan 0.000 0.220 147 S N 0.191 115.885 115.700 -0.010 0.000 2.387 147 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 147 S C 2.078 176.667 174.600 -0.018 0.000 1.035 147 S CA 2.682 60.873 58.200 -0.015 0.000 1.014 147 S CB -0.976 62.207 63.200 -0.028 0.000 0.836 147 S HN 0.399 nan 8.310 nan 0.000 0.466 148 S N 1.183 116.862 115.700 -0.034 0.000 2.453 148 S HA 0.184 4.654 4.470 -0.000 0.000 0.231 148 S C 0.838 175.413 174.600 -0.043 0.000 1.005 148 S CA -0.019 58.159 58.200 -0.037 0.000 0.949 148 S CB -0.678 62.484 63.200 -0.062 0.000 0.774 148 S HN 0.516 nan 8.310 nan 0.000 0.510 149 I N 1.600 122.145 120.570 -0.042 0.000 2.440 149 I HA 0.599 4.769 4.170 -0.000 0.000 0.294 149 I C 1.657 177.751 176.117 -0.037 0.000 0.995 149 I CA 0.547 61.817 61.300 -0.049 0.000 1.306 149 I CB 0.071 38.044 38.000 -0.045 0.000 1.407 149 I HN 0.436 nan 8.210 nan 0.000 0.501 150 G N 3.702 112.475 108.800 -0.046 0.000 2.238 150 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 150 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 150 G C 0.973 175.865 174.900 -0.015 0.000 0.996 150 G CA 0.035 45.111 45.100 -0.039 0.000 0.632 150 G HN 1.605 nan 8.290 nan 0.000 0.503 151 G N -0.177 108.633 108.800 0.018 0.000 2.153 151 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 151 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 151 G C 0.200 175.165 174.900 0.107 0.000 0.994 151 G CA 1.356 46.509 45.100 0.087 0.000 0.698 151 G HN 0.906 nan 8.290 nan 0.000 0.521 152 K N 1.133 121.567 120.400 0.057 0.000 2.234 152 K HA 0.562 4.882 4.320 -0.000 0.000 0.282 152 K C 0.448 177.059 176.600 0.017 0.000 1.039 152 K CA 0.498 56.799 56.287 0.023 0.000 0.928 152 K CB 0.987 33.482 32.500 -0.009 0.000 1.039 152 K HN 0.420 nan 8.250 nan 0.000 0.470 153 T N -0.928 113.605 114.554 -0.035 0.000 2.883 153 T HA 0.856 5.206 4.350 -0.000 0.000 0.301 153 T C -1.021 173.505 174.700 -0.289 0.000 1.158 153 T CA -0.854 61.195 62.100 -0.085 0.000 1.007 153 T CB 2.062 70.929 68.868 -0.002 0.000 1.186 153 T HN 0.655 nan 8.240 nan 0.000 0.499 154 A N 1.019 123.647 122.820 -0.320 0.000 2.456 154 A HA 0.766 5.086 4.320 -0.000 0.000 0.294 154 A C -1.589 175.848 177.584 -0.245 0.000 1.057 154 A CA -0.700 51.042 52.037 -0.491 0.000 0.623 154 A CB 0.308 19.099 19.000 -0.349 0.000 1.338 154 A HN 1.858 nan 8.150 nan 0.000 0.464 155 I N -2.223 118.227 120.570 -0.200 0.000 3.174 155 I HA 0.756 4.926 4.170 -0.000 0.000 0.313 155 I C -1.472 174.603 176.117 -0.071 0.000 1.155 155 I CA -0.937 60.333 61.300 -0.050 0.000 0.977 155 I CB 2.240 40.290 38.000 0.084 0.000 1.248 155 I HN 0.434 nan 8.210 nan 0.000 0.453 156 D N 2.097 122.471 120.400 -0.045 0.000 2.193 156 D HA 0.481 5.121 4.640 -0.000 0.000 0.249 156 D C -0.362 175.923 176.300 -0.026 0.000 1.034 156 D CA 0.064 54.034 54.000 -0.050 0.000 0.902 156 D CB 2.257 43.029 40.800 -0.046 0.000 1.182 156 D HN 0.808 nan 8.370 nan 0.000 0.436 157 T N -2.425 112.113 114.554 -0.028 0.000 2.924 157 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 157 T C -2.114 172.582 174.700 -0.007 0.000 1.045 157 T CA -2.024 60.069 62.100 -0.011 0.000 1.015 157 T CB 1.972 70.834 68.868 -0.010 0.000 1.103 157 T HN -0.123 nan 8.240 nan 0.000 0.496 158 P HA -0.094 nan 4.420 nan 0.000 0.219 158 P C 1.283 178.594 177.300 0.019 0.000 1.145 158 P CA 1.083 64.189 63.100 0.009 0.000 0.813 158 P CB -0.045 31.662 31.700 0.012 0.000 0.771 159 L N -3.281 117.955 121.223 0.022 0.000 2.202 159 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 159 L C 1.497 178.383 176.870 0.026 0.000 1.083 159 L CA 0.865 55.732 54.840 0.046 0.000 0.790 159 L CB -0.638 41.449 42.059 0.047 0.000 0.942 159 L HN 0.082 nan 8.230 nan 0.000 0.452 160 G N -1.323 107.467 108.800 -0.016 0.000 2.650 160 G HA2 0.339 4.299 3.960 -0.000 0.000 0.310 160 G HA3 0.339 4.299 3.960 -0.000 0.000 0.310 160 G C -1.546 173.301 174.900 -0.089 0.000 1.270 160 G CA -0.574 44.497 45.100 -0.048 0.000 0.810 160 G HN -0.327 nan 8.290 nan 0.000 0.493 161 K N 1.420 121.722 120.400 -0.162 0.000 2.138 161 K HA 0.351 4.671 4.320 -0.000 0.000 0.263 161 K C -0.240 176.194 176.600 -0.276 0.000 0.965 161 K CA -0.752 55.401 56.287 -0.224 0.000 0.868 161 K CB 1.081 33.401 32.500 -0.301 0.000 1.083 161 K HN 0.527 nan 8.250 nan 0.000 0.443 162 N N 2.034 120.608 118.700 -0.210 0.000 2.699 162 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 162 N C 0.501 175.901 175.510 -0.184 0.000 0.993 162 N CA 0.464 53.395 53.050 -0.198 0.000 0.759 162 N CB -1.171 37.202 38.487 -0.190 0.000 0.906 162 N HN 0.527 nan 8.380 nan 0.000 0.541 163 L N -1.146 119.986 121.223 -0.151 0.000 2.307 163 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 163 L C 0.710 177.508 176.870 -0.121 0.000 1.099 163 L CA 0.765 55.532 54.840 -0.121 0.000 0.816 163 L CB 0.104 42.110 42.059 -0.088 0.000 0.952 163 L HN 0.194 nan 8.230 nan 0.000 0.455 164 I N -0.119 120.362 120.570 -0.148 0.000 2.436 164 I HA 0.636 4.805 4.170 -0.000 0.000 0.289 164 I C 0.283 176.119 176.117 -0.470 0.000 1.010 164 I CA -0.162 61.037 61.300 -0.170 0.000 1.098 164 I CB 1.044 39.031 38.000 -0.022 0.000 1.266 164 I HN 0.015 nan 8.210 nan 0.000 0.434 165 G N 3.833 112.246 108.800 -0.646 0.000 2.428 165 G HA2 0.802 4.762 3.960 -0.000 0.000 0.305 165 G HA3 0.802 4.762 3.960 -0.000 0.000 0.305 165 G C -2.131 172.364 174.900 -0.676 0.000 1.260 165 G CA 0.065 44.388 45.100 -1.295 0.000 0.853 165 G HN 0.859 nan 8.290 nan 0.000 0.480 166 A N -1.063 121.495 122.820 -0.436 0.000 2.612 166 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 166 A C -1.388 176.228 177.584 0.053 0.000 1.075 166 A CA -0.550 51.462 52.037 -0.041 0.000 0.680 166 A CB 1.099 20.195 19.000 0.159 0.000 1.279 166 A HN 0.893 nan 8.150 nan 0.000 0.411 167 I N 1.941 122.588 120.570 0.129 0.000 2.310 167 I HA 0.205 4.374 4.170 -0.000 0.000 0.287 167 I C -0.915 175.399 176.117 0.328 0.000 1.073 167 I CA 0.138 61.534 61.300 0.160 0.000 1.216 167 I CB 0.307 38.360 38.000 0.089 0.000 1.415 167 I HN 0.648 nan 8.210 nan 0.000 0.480 168 W N 7.296 128.642 121.300 0.077 0.000 2.424 168 W HA 0.325 4.985 4.660 -0.000 0.000 0.318 168 W C -0.595 176.063 176.519 0.232 0.000 1.016 168 W CA -0.833 56.592 57.345 0.133 0.000 1.268 168 W CB 1.786 31.308 29.460 0.103 0.000 1.297 168 W HN 0.388 nan 8.180 nan 0.000 0.428 169 Q N 6.326 126.028 119.800 -0.164 0.000 2.313 169 Q HA 0.182 4.522 4.340 -0.000 0.000 0.266 169 Q C -1.919 173.928 176.000 -0.254 0.000 0.989 169 Q CA -1.634 54.072 55.803 -0.162 0.000 0.890 169 Q CB 0.769 29.379 28.738 -0.213 0.000 1.200 169 Q HN 0.266 nan 8.270 nan 0.000 0.396 170 P HA 0.096 nan 4.420 nan 0.000 0.275 170 P C 0.069 177.101 177.300 -0.446 0.000 1.228 170 P CA -0.145 62.460 63.100 -0.825 0.000 0.786 170 P CB 0.900 31.983 31.700 -1.028 0.000 0.927 171 T N 0.638 114.979 114.554 -0.356 0.000 2.857 171 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 171 T C 0.801 175.375 174.700 -0.209 0.000 1.048 171 T CA 1.319 63.295 62.100 -0.207 0.000 1.139 171 T CB -0.051 68.758 68.868 -0.098 0.000 0.874 171 T HN 0.379 nan 8.240 nan 0.000 0.455 172 K N 0.290 120.519 120.400 -0.285 0.000 2.508 172 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 172 K C -1.365 174.929 176.600 -0.510 0.000 0.949 172 K CA -0.594 55.450 56.287 -0.405 0.000 0.834 172 K CB 2.717 34.930 32.500 -0.479 0.000 1.365 172 K HN 0.056 nan 8.250 nan 0.000 0.437 173 I N 2.552 122.783 120.570 -0.565 0.000 2.503 173 I HA 0.236 4.406 4.170 -0.000 0.000 0.282 173 I C -1.330 174.572 176.117 -0.358 0.000 1.059 173 I CA -0.799 60.270 61.300 -0.384 0.000 1.081 173 I CB 1.099 38.965 38.000 -0.222 0.000 1.210 173 I HN 0.402 nan 8.210 nan 0.000 0.450 174 Y N 6.457 126.783 120.300 0.044 0.000 2.434 174 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 174 Y C 0.317 176.255 175.900 0.063 0.000 0.965 174 Y CA -0.749 57.406 58.100 0.093 0.000 1.205 174 Y CB 0.788 39.363 38.460 0.192 0.000 1.121 174 Y HN 0.368 nan 8.280 nan 0.000 0.507 175 I N 3.920 124.581 120.570 0.153 0.000 2.287 175 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 175 I C -0.270 175.893 176.117 0.076 0.000 1.069 175 I CA -0.217 61.132 61.300 0.082 0.000 1.237 175 I CB 0.533 38.543 38.000 0.017 0.000 1.418 175 I HN 0.506 nan 8.210 nan 0.000 0.481 176 D N 7.135 127.599 120.400 0.107 0.000 2.454 176 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 176 D C 1.011 177.206 176.300 -0.175 0.000 1.081 176 D CA -0.354 53.606 54.000 -0.067 0.000 0.864 176 D CB 1.281 41.966 40.800 -0.191 0.000 1.040 176 D HN 0.425 nan 8.370 nan 0.000 0.517 177 L N 2.567 123.650 121.223 -0.232 0.000 2.261 177 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 177 L C 2.117 178.720 176.870 -0.444 0.000 1.114 177 L CA 0.801 55.499 54.840 -0.235 0.000 0.777 177 L CB -0.189 41.820 42.059 -0.083 0.000 0.910 177 L HN 0.505 nan 8.230 nan 0.000 0.440 178 E N 0.387 119.972 120.200 -1.025 0.000 2.209 178 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 178 E C 2.032 178.415 176.600 -0.362 0.000 0.993 178 E CA 1.048 56.770 56.400 -1.130 0.000 0.819 178 E CB 0.011 28.891 29.700 -1.367 0.000 0.745 178 E HN 0.399 nan 8.360 nan 0.000 0.477 179 F N 0.651 120.451 119.950 -0.250 0.000 2.216 179 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 179 F C 2.018 177.836 175.800 0.030 0.000 1.085 179 F CA 0.814 58.708 58.000 -0.177 0.000 1.326 179 F CB -0.324 38.444 39.000 -0.386 0.000 1.027 179 F HN 0.060 nan 8.300 nan 0.000 0.497 180 L N -0.274 121.081 121.223 0.220 0.000 2.261 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 180 L C 2.329 179.483 176.870 0.473 0.000 1.114 180 L CA 0.899 55.932 54.840 0.322 0.000 0.777 180 L CB -0.639 41.558 42.059 0.230 0.000 0.910 180 L HN 0.107 nan 8.230 nan 0.000 0.440 181 E N -0.015 120.438 120.200 0.421 0.000 2.118 181 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 181 E C 2.075 178.854 176.600 0.299 0.000 0.992 181 E CA 2.025 58.664 56.400 0.399 0.000 0.804 181 E CB -0.308 29.627 29.700 0.392 0.000 0.741 181 E HN 0.591 nan 8.360 nan 0.000 0.458 182 T N -1.701 113.041 114.554 0.313 0.000 3.069 182 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 182 T C 0.736 175.570 174.700 0.223 0.000 1.053 182 T CA -0.458 61.789 62.100 0.245 0.000 0.964 182 T CB -0.071 68.947 68.868 0.249 0.000 1.005 182 T HN -0.100 nan 8.240 nan 0.000 0.532 183 L N 3.554 124.929 121.223 0.255 0.000 2.462 183 L HA 0.395 4.734 4.340 -0.000 0.000 0.272 183 L C -2.390 174.598 176.870 0.197 0.000 1.166 183 L CA -1.803 53.166 54.840 0.215 0.000 0.880 183 L CB 0.148 42.353 42.059 0.244 0.000 1.142 183 L HN -0.048 nan 8.230 nan 0.000 0.473 184 P HA -0.022 nan 4.420 nan 0.000 0.267 184 P C 0.903 178.291 177.300 0.146 0.000 1.201 184 P CA -0.304 62.865 63.100 0.116 0.000 0.775 184 P CB 0.552 32.303 31.700 0.086 0.000 0.854 185 V N 2.741 122.719 119.914 0.107 0.000 2.287 185 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 185 V C 2.483 178.666 176.094 0.149 0.000 1.053 185 V CA 2.136 64.502 62.300 0.111 0.000 1.027 185 V CB -0.972 30.881 31.823 0.050 0.000 0.646 185 V HN 0.629 nan 8.190 nan 0.000 0.447 186 R N -0.180 120.384 120.500 0.108 0.000 2.103 186 R HA -0.209 4.130 4.340 -0.000 0.000 0.242 186 R C 2.372 178.742 176.300 0.116 0.000 1.142 186 R CA 1.842 58.001 56.100 0.098 0.000 0.960 186 R CB -0.215 30.125 30.300 0.065 0.000 0.858 186 R HN 0.491 nan 8.270 nan 0.000 0.439 187 E N 0.084 120.356 120.200 0.119 0.000 2.058 187 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 187 E C 1.690 178.365 176.600 0.125 0.000 0.997 187 E CA 1.156 57.616 56.400 0.100 0.000 0.801 187 E CB -0.512 29.240 29.700 0.087 0.000 0.746 187 E HN 0.317 nan 8.360 nan 0.000 0.450 188 F N 1.117 121.102 119.950 0.059 0.000 2.095 188 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 188 F C 2.170 177.997 175.800 0.046 0.000 1.104 188 F CA 1.063 59.106 58.000 0.071 0.000 1.232 188 F CB -0.332 38.747 39.000 0.132 0.000 0.987 188 F HN -0.063 nan 8.300 nan 0.000 0.475 189 I N 0.810 121.613 120.570 0.389 0.000 2.163 189 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 189 I C 2.258 178.425 176.117 0.083 0.000 1.085 189 I CA 1.779 63.232 61.300 0.255 0.000 1.347 189 I CB -1.180 36.936 38.000 0.194 0.000 1.044 189 I HN 0.204 nan 8.210 nan 0.000 0.408 190 N N 0.722 119.457 118.700 0.058 0.000 2.091 190 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 190 N C 1.958 177.439 175.510 -0.049 0.000 1.021 190 N CA 1.982 55.032 53.050 0.002 0.000 0.862 190 N CB -0.600 37.897 38.487 0.018 0.000 1.018 190 N HN 0.388 nan 8.380 nan 0.000 0.429 191 G N -0.647 108.101 108.800 -0.087 0.000 2.448 191 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 191 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 191 G C 1.340 176.127 174.900 -0.189 0.000 1.135 191 G CA 0.362 45.375 45.100 -0.145 0.000 0.784 191 G HN 0.208 nan 8.290 nan 0.000 0.543 192 M N 1.320 120.792 119.600 -0.214 0.000 2.358 192 M HA 0.063 4.543 4.480 -0.000 0.000 0.264 192 M C 2.837 178.992 176.300 -0.241 0.000 1.064 192 M CA 0.793 55.918 55.300 -0.293 0.000 1.093 192 M CB -0.977 31.413 32.600 -0.349 0.000 1.401 192 M HN 0.329 nan 8.290 nan 0.000 0.440 193 A N -0.005 122.724 122.820 -0.152 0.000 1.933 193 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 193 A C 2.101 179.632 177.584 -0.087 0.000 1.175 193 A CA 1.360 53.324 52.037 -0.122 0.000 0.628 193 A CB -0.378 18.540 19.000 -0.137 0.000 0.814 193 A HN 0.430 nan 8.150 nan 0.000 0.444 194 E N -0.199 119.958 120.200 -0.072 0.000 2.107 194 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 194 E C 2.218 178.815 176.600 -0.006 0.000 0.982 194 E CA 1.126 57.524 56.400 -0.003 0.000 0.809 194 E CB -0.488 29.219 29.700 0.012 0.000 0.756 194 E HN 0.405 nan 8.360 nan 0.000 0.459 195 V N 2.333 122.199 119.914 -0.081 0.000 2.261 195 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 195 V C 2.470 178.526 176.094 -0.063 0.000 1.047 195 V CA 1.327 63.572 62.300 -0.091 0.000 1.015 195 V CB -0.452 31.264 31.823 -0.179 0.000 0.642 195 V HN 0.215 nan 8.190 nan 0.000 0.446 196 I N 0.202 120.704 120.570 -0.113 0.000 2.151 196 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 196 I C 2.527 178.735 176.117 0.152 0.000 1.080 196 I CA 2.092 63.351 61.300 -0.069 0.000 1.339 196 I CB -1.144 36.807 38.000 -0.082 0.000 1.039 196 I HN 0.421 nan 8.210 nan 0.000 0.409 197 K N 0.951 121.466 120.400 0.192 0.000 2.032 197 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 197 K C 2.023 178.823 176.600 0.332 0.000 1.048 197 K CA 2.223 58.743 56.287 0.388 0.000 0.927 197 K CB -0.074 32.593 32.500 0.278 0.000 0.712 197 K HN 0.271 nan 8.250 nan 0.000 0.441 198 T N 0.728 115.398 114.554 0.194 0.000 2.788 198 T HA -0.092 4.257 4.350 -0.000 0.000 0.268 198 T C 1.854 176.600 174.700 0.077 0.000 1.044 198 T CA 1.261 63.459 62.100 0.162 0.000 1.139 198 T CB -0.196 68.754 68.868 0.137 0.000 0.867 198 T HN 0.420 nan 8.240 nan 0.000 0.454 199 A N 1.410 124.282 122.820 0.087 0.000 1.897 199 A HA 0.325 4.645 4.320 -0.000 0.000 0.215 199 A C 2.627 180.289 177.584 0.130 0.000 1.181 199 A CA 1.433 53.517 52.037 0.077 0.000 0.620 199 A CB -1.003 18.054 19.000 0.095 0.000 0.821 199 A HN 0.482 nan 8.150 nan 0.000 0.443 200 A N 0.371 123.337 122.820 0.243 0.000 2.070 200 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 200 A C 1.867 179.343 177.584 -0.181 0.000 1.159 200 A CA 1.416 53.513 52.037 0.101 0.000 0.656 200 A CB -0.759 18.337 19.000 0.161 0.000 0.800 200 A HN 1.009 nan 8.150 nan 0.000 0.453 201 I N -3.497 117.004 120.570 -0.116 0.000 4.018 201 I HA 0.196 4.366 4.170 -0.000 0.000 0.337 201 I C 1.306 177.328 176.117 -0.157 0.000 1.327 201 I CA 0.870 62.080 61.300 -0.151 0.000 1.100 201 I CB 0.369 38.360 38.000 -0.015 0.000 1.025 201 I HN 0.215 nan 8.210 nan 0.000 0.396 202 S N 0.408 115.967 115.700 -0.236 0.000 3.056 202 S HA 0.279 4.748 4.470 -0.000 0.000 0.255 202 S C 0.712 175.187 174.600 -0.207 0.000 1.079 202 S CA 0.435 58.410 58.200 -0.376 0.000 0.810 202 S CB 0.120 62.814 63.200 -0.843 0.000 0.810 202 S HN 0.534 nan 8.310 nan 0.000 0.477 203 S N -0.084 115.539 115.700 -0.128 0.000 2.543 203 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 203 S C 0.032 174.632 174.600 -0.001 0.000 1.152 203 S CA -0.470 57.689 58.200 -0.067 0.000 0.910 203 S CB 1.746 64.909 63.200 -0.060 0.000 1.105 203 S HN 0.084 nan 8.310 nan 0.000 0.465 204 E N 1.552 121.741 120.200 -0.018 0.000 2.208 204 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 204 E C 1.175 177.818 176.600 0.071 0.000 0.988 204 E CA 1.295 57.695 56.400 0.001 0.000 0.828 204 E CB 0.014 29.685 29.700 -0.048 0.000 0.763 204 E HN 0.805 nan 8.360 nan 0.000 0.478 205 E N 0.677 120.902 120.200 0.042 0.000 2.031 205 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 205 E C 1.900 178.547 176.600 0.078 0.000 0.994 205 E CA 1.572 58.002 56.400 0.049 0.000 0.800 205 E CB -0.152 29.560 29.700 0.019 0.000 0.752 205 E HN 0.082 nan 8.360 nan 0.000 0.447 206 E N -0.284 119.957 120.200 0.068 0.000 2.077 206 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 206 E C 1.726 178.391 176.600 0.107 0.000 0.989 206 E CA 0.958 57.396 56.400 0.064 0.000 0.800 206 E CB -0.409 29.309 29.700 0.031 0.000 0.746 206 E HN 0.274 nan 8.360 nan 0.000 0.452 207 F N 0.661 120.616 119.950 0.008 0.000 2.102 207 F HA -0.187 4.339 4.527 -0.000 0.000 0.298 207 F C 2.262 178.095 175.800 0.054 0.000 1.105 207 F CA 2.005 60.026 58.000 0.035 0.000 1.239 207 F CB -0.792 38.221 39.000 0.021 0.000 0.991 207 F HN -0.002 nan 8.300 nan 0.000 0.474 208 T N 0.469 115.243 114.554 0.367 0.000 2.788 208 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 208 T C 2.176 176.953 174.700 0.129 0.000 1.044 208 T CA 1.290 63.537 62.100 0.246 0.000 1.139 208 T CB -0.747 68.216 68.868 0.158 0.000 0.867 208 T HN 0.376 nan 8.240 nan 0.000 0.454 209 A N 1.324 124.201 122.820 0.095 0.000 1.865 209 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 209 A C 2.286 179.906 177.584 0.060 0.000 1.191 209 A CA 1.317 53.393 52.037 0.065 0.000 0.623 209 A CB -0.934 18.097 19.000 0.052 0.000 0.826 209 A HN 0.487 nan 8.150 nan 0.000 0.444 210 L N -0.653 120.588 121.223 0.031 0.000 2.081 210 L HA -0.258 4.081 4.340 -0.000 0.000 0.212 210 L C 2.631 179.566 176.870 0.108 0.000 1.080 210 L CA 1.820 56.695 54.840 0.058 0.000 0.754 210 L CB -0.675 41.325 42.059 -0.098 0.000 0.893 210 L HN 0.510 nan 8.230 nan 0.000 0.433 211 E N -0.042 120.170 120.200 0.020 0.000 2.077 211 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 211 E C 2.075 178.678 176.600 0.005 0.000 0.989 211 E CA 1.371 57.786 56.400 0.024 0.000 0.800 211 E CB -0.052 29.709 29.700 0.101 0.000 0.746 211 E HN 0.571 nan 8.360 nan 0.000 0.452 212 E N 0.538 120.759 120.200 0.035 0.000 2.152 212 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 212 E C 1.638 178.249 176.600 0.018 0.000 0.983 212 E CA 0.680 57.094 56.400 0.024 0.000 0.818 212 E CB -0.145 29.578 29.700 0.038 0.000 0.758 212 E HN 0.309 nan 8.360 nan 0.000 0.467 213 N N 0.887 119.618 118.700 0.052 0.000 2.396 213 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 213 N C 1.752 177.289 175.510 0.044 0.000 1.028 213 N CA 0.270 53.369 53.050 0.082 0.000 0.893 213 N CB -0.046 38.530 38.487 0.149 0.000 0.967 213 N HN 0.079 nan 8.380 nan 0.000 0.440 214 A N 2.179 124.942 122.820 -0.096 0.000 1.891 214 A HA -0.371 3.949 4.320 -0.000 0.000 0.221 214 A C 2.004 179.458 177.584 -0.216 0.000 1.394 214 A CA 2.156 53.934 52.037 -0.432 0.000 0.730 214 A CB -1.204 17.489 19.000 -0.512 0.000 0.845 214 A HN 0.453 nan 8.150 nan 0.000 0.471 215 E N -1.620 118.493 120.200 -0.146 0.000 2.086 215 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 215 E C 2.112 178.689 176.600 -0.038 0.000 1.027 215 E CA 2.221 58.572 56.400 -0.083 0.000 0.830 215 E CB -0.348 29.318 29.700 -0.057 0.000 0.751 215 E HN 0.656 nan 8.360 nan 0.000 0.456 216 T N 1.508 116.058 114.554 -0.007 0.000 2.674 216 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 216 T C 1.917 176.647 174.700 0.050 0.000 1.039 216 T CA 1.385 63.499 62.100 0.023 0.000 1.150 216 T CB -0.137 68.758 68.868 0.045 0.000 0.864 216 T HN 0.168 nan 8.240 nan 0.000 0.427 217 I N 0.720 121.350 120.570 0.099 0.000 2.142 217 I HA -0.088 4.082 4.170 -0.000 0.000 0.240 217 I C 2.365 178.527 176.117 0.075 0.000 1.078 217 I CA 1.199 62.603 61.300 0.174 0.000 1.343 217 I CB -1.182 37.019 38.000 0.335 0.000 1.046 217 I HN 0.204 nan 8.210 nan 0.000 0.405 218 L N 0.764 122.016 121.223 0.048 0.000 2.131 218 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 218 L C 2.453 179.287 176.870 -0.061 0.000 1.092 218 L CA 1.726 56.561 54.840 -0.008 0.000 0.759 218 L CB -0.668 41.377 42.059 -0.023 0.000 0.903 218 L HN 0.172 nan 8.230 nan 0.000 0.435 219 K N -1.333 119.035 120.400 -0.053 0.000 2.097 219 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 219 K C 2.068 178.606 176.600 -0.104 0.000 1.050 219 K CA 1.116 57.364 56.287 -0.065 0.000 0.938 219 K CB -0.193 32.281 32.500 -0.044 0.000 0.718 219 K HN 0.344 nan 8.250 nan 0.000 0.442 220 A N 0.897 123.644 122.820 -0.122 0.000 1.929 220 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 220 A C 2.292 179.632 177.584 -0.405 0.000 1.176 220 A CA 0.974 52.874 52.037 -0.228 0.000 0.628 220 A CB -0.400 18.495 19.000 -0.174 0.000 0.816 220 A HN 0.044 nan 8.150 nan 0.000 0.444 221 V N 0.207 119.886 119.914 -0.393 0.000 2.427 221 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 221 V C 2.484 178.416 176.094 -0.271 0.000 1.051 221 V CA 2.122 64.140 62.300 -0.470 0.000 1.048 221 V CB -0.814 30.659 31.823 -0.583 0.000 0.666 221 V HN 0.530 nan 8.190 nan 0.000 0.456 222 R N -0.356 120.034 120.500 -0.184 0.000 2.236 222 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 222 R C 1.406 177.641 176.300 -0.107 0.000 1.036 222 R CA -0.093 55.940 56.100 -0.112 0.000 1.001 222 R CB -0.130 30.124 30.300 -0.076 0.000 0.896 222 R HN 0.410 nan 8.270 nan 0.000 0.464 223 R N 1.626 122.042 120.500 -0.141 0.000 2.756 223 R HA -0.105 4.235 4.340 -0.000 0.000 0.264 223 R C 1.035 177.275 176.300 -0.099 0.000 1.026 223 R CA 0.120 56.148 56.100 -0.119 0.000 1.121 223 R CB 0.555 30.768 30.300 -0.146 0.000 0.999 223 R HN 0.043 nan 8.270 nan 0.000 0.449 224 E N 1.855 122.013 120.200 -0.071 0.000 2.001 224 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 224 E C 0.136 176.706 176.600 -0.049 0.000 1.002 224 E CA 1.787 58.157 56.400 -0.051 0.000 0.819 224 E CB -0.371 29.306 29.700 -0.039 0.000 0.769 224 E HN 0.523 nan 8.360 nan 0.000 0.454 225 V N 0.201 120.084 119.914 -0.051 0.000 3.456 225 V HA -0.178 3.942 4.120 -0.000 0.000 0.495 225 V C -0.509 175.566 176.094 -0.032 0.000 0.682 225 V CA 0.600 62.873 62.300 -0.045 0.000 2.042 225 V CB -1.766 30.031 31.823 -0.044 0.000 2.479 225 V HN 0.399 nan 8.190 nan 0.000 0.506 226 T N 4.509 119.042 114.554 -0.035 0.000 2.867 226 T HA 0.803 5.153 4.350 -0.000 0.000 0.282 226 T C -2.226 172.453 174.700 -0.035 0.000 1.000 226 T CA -1.534 60.548 62.100 -0.030 0.000 1.042 226 T CB 1.654 70.504 68.868 -0.029 0.000 0.973 226 T HN 1.035 nan 8.240 nan 0.000 0.465 227 P HA 0.169 nan 4.420 nan 0.000 0.191 227 P C 0.903 178.178 177.300 -0.042 0.000 0.942 227 P CA 1.197 64.284 63.100 -0.022 0.000 1.312 227 P CB -0.634 31.060 31.700 -0.011 0.000 1.452 228 G N 2.080 110.832 108.800 -0.080 0.000 4.455 228 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.182 228 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.182 228 G C -0.201 174.538 174.900 -0.268 0.000 1.631 228 G CA -0.376 44.648 45.100 -0.126 0.000 0.878 228 G HN 0.524 nan 8.290 nan 0.000 0.295 229 E N 1.646 121.723 120.200 -0.204 0.000 2.390 229 E HA 0.453 4.803 4.350 -0.000 0.000 0.261 229 E C -0.923 175.520 176.600 -0.262 0.000 1.076 229 E CA -0.389 55.876 56.400 -0.225 0.000 0.905 229 E CB 0.580 30.224 29.700 -0.094 0.000 0.984 229 E HN 0.450 nan 8.360 nan 0.000 0.427 230 H N 1.987 121.092 119.070 0.060 0.000 2.467 230 H HA 0.270 4.825 4.556 -0.000 0.000 0.326 230 H C 0.152 175.523 175.328 0.071 0.000 1.094 230 H CA -0.697 55.425 56.048 0.124 0.000 1.253 230 H CB 1.005 30.886 29.762 0.199 0.000 1.439 230 H HN 0.416 nan 8.280 nan 0.000 0.479 231 R N 0.702 121.262 120.500 0.101 0.000 2.905 231 R HA -0.048 4.292 4.340 -0.000 0.000 0.273 231 R C 0.023 176.251 176.300 -0.121 0.000 1.033 231 R CA 0.198 56.149 56.100 -0.249 0.000 1.182 231 R CB 0.132 30.027 30.300 -0.674 0.000 1.097 231 R HN 0.623 nan 8.270 nan 0.000 0.504 232 F N -1.923 118.075 119.950 0.080 0.000 2.926 232 F HA -0.209 4.317 4.527 -0.000 0.000 0.288 232 F C -0.069 175.778 175.800 0.078 0.000 0.756 232 F CA 0.381 58.433 58.000 0.087 0.000 1.292 232 F CB -1.706 37.377 39.000 0.138 0.000 1.482 232 F HN 0.450 nan 8.300 nan 0.000 0.400 233 E N 1.302 121.584 120.200 0.137 0.000 2.159 233 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 233 E C 1.323 177.970 176.600 0.079 0.000 1.138 233 E CA 0.972 57.432 56.400 0.099 0.000 0.915 233 E CB 0.476 30.205 29.700 0.049 0.000 1.028 233 E HN 0.590 nan 8.360 nan 0.000 0.423 234 G N 3.211 112.060 108.800 0.082 0.000 2.141 234 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 234 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 234 G C 0.838 175.787 174.900 0.082 0.000 0.984 234 G CA 0.578 45.716 45.100 0.064 0.000 0.660 234 G HN 0.541 nan 8.290 nan 0.000 0.525 235 T N -0.461 114.169 114.554 0.127 0.000 3.130 235 T HA 0.283 4.632 4.350 -0.000 0.000 0.288 235 T C 1.918 176.714 174.700 0.162 0.000 0.936 235 T CA 1.348 63.537 62.100 0.147 0.000 0.897 235 T CB 0.119 69.102 68.868 0.190 0.000 1.178 235 T HN 0.371 nan 8.240 nan 0.000 0.543 236 E N 1.562 121.856 120.200 0.156 0.000 2.058 236 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 236 E C 1.846 178.487 176.600 0.067 0.000 0.997 236 E CA 1.265 57.735 56.400 0.117 0.000 0.801 236 E CB -0.479 29.283 29.700 0.103 0.000 0.746 236 E HN 0.350 nan 8.360 nan 0.000 0.450 237 E N 0.307 120.542 120.200 0.058 0.000 2.118 237 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 237 E C 2.034 178.660 176.600 0.043 0.000 0.992 237 E CA 0.812 57.236 56.400 0.041 0.000 0.804 237 E CB -0.164 29.557 29.700 0.035 0.000 0.741 237 E HN 0.295 nan 8.360 nan 0.000 0.458 238 I N 0.551 121.157 120.570 0.059 0.000 2.202 238 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 238 I C 2.519 178.672 176.117 0.059 0.000 1.091 238 I CA 0.655 61.993 61.300 0.064 0.000 1.368 238 I CB -1.097 36.954 38.000 0.085 0.000 1.058 238 I HN 0.124 nan 8.210 nan 0.000 0.410 239 L N 1.061 122.322 121.223 0.062 0.000 1.970 239 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 239 L C 2.634 179.499 176.870 -0.009 0.000 1.071 239 L CA 2.000 56.855 54.840 0.024 0.000 0.751 239 L CB -0.777 41.253 42.059 -0.048 0.000 0.889 239 L HN 0.136 nan 8.230 nan 0.000 0.432 240 K N -1.159 119.239 120.400 -0.004 0.000 2.044 240 K HA -0.227 4.092 4.320 -0.000 0.000 0.210 240 K C 2.005 178.604 176.600 -0.001 0.000 1.049 240 K CA 1.538 57.822 56.287 -0.005 0.000 0.927 240 K CB -0.297 32.210 32.500 0.012 0.000 0.713 240 K HN 0.427 nan 8.250 nan 0.000 0.443 241 A N 1.441 124.267 122.820 0.011 0.000 1.883 241 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 241 A C 2.068 179.656 177.584 0.007 0.000 1.186 241 A CA 1.523 53.567 52.037 0.012 0.000 0.624 241 A CB -0.475 18.538 19.000 0.021 0.000 0.822 241 A HN 0.229 nan 8.150 nan 0.000 0.444 242 R N -0.359 120.145 120.500 0.006 0.000 2.066 242 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 242 R C 2.106 178.391 176.300 -0.025 0.000 1.131 242 R CA 1.347 57.444 56.100 -0.005 0.000 0.955 242 R CB -1.027 29.272 30.300 -0.000 0.000 0.851 242 R HN 0.649 nan 8.270 nan 0.000 0.432 243 I N 0.876 121.422 120.570 -0.040 0.000 2.127 243 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 243 I C 2.086 178.185 176.117 -0.030 0.000 1.075 243 I CA 1.083 62.349 61.300 -0.056 0.000 1.334 243 I CB -0.332 37.623 38.000 -0.076 0.000 1.040 243 I HN 0.033 nan 8.210 nan 0.000 0.405 244 L N 0.839 122.052 121.223 -0.017 0.000 2.042 244 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 244 L C 2.734 179.611 176.870 0.011 0.000 1.076 244 L CA 2.129 56.967 54.840 -0.003 0.000 0.749 244 L CB -1.491 40.568 42.059 0.000 0.000 0.893 244 L HN 0.221 nan 8.230 nan 0.000 0.432 245 A N -1.737 121.091 122.820 0.012 0.000 1.908 245 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 245 A C 2.634 180.250 177.584 0.052 0.000 1.181 245 A CA 2.121 54.173 52.037 0.026 0.000 0.627 245 A CB -0.908 18.101 19.000 0.014 0.000 0.818 245 A HN 0.432 nan 8.150 nan 0.000 0.445 246 S N -0.532 115.189 115.700 0.034 0.000 2.356 246 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 246 S C 2.226 176.869 174.600 0.071 0.000 1.032 246 S CA 1.635 59.869 58.200 0.056 0.000 1.005 246 S CB -0.547 62.660 63.200 0.011 0.000 0.867 246 S HN 0.849 nan 8.310 nan 0.000 0.449 247 A N 1.908 124.746 122.820 0.031 0.000 1.883 247 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 247 A C 2.284 179.890 177.584 0.035 0.000 1.186 247 A CA 1.498 53.546 52.037 0.017 0.000 0.624 247 A CB -0.711 18.285 19.000 -0.005 0.000 0.822 247 A HN 0.607 nan 8.150 nan 0.000 0.444 248 R N -1.848 118.682 120.500 0.051 0.000 2.091 248 R HA -0.181 4.158 4.340 -0.000 0.000 0.238 248 R C 2.269 178.638 176.300 0.116 0.000 1.136 248 R CA 1.757 57.897 56.100 0.066 0.000 0.959 248 R CB -0.505 29.830 30.300 0.057 0.000 0.856 248 R HN 0.808 nan 8.270 nan 0.000 0.437 249 H N 0.974 120.080 119.070 0.059 0.000 2.357 249 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 249 H C 2.048 177.458 175.328 0.138 0.000 1.082 249 H CA 1.845 57.960 56.048 0.110 0.000 1.342 249 H CB 0.097 29.905 29.762 0.078 0.000 1.389 249 H HN -0.000 nan 8.280 nan 0.000 0.511 250 K N -0.059 120.334 120.400 -0.012 0.000 2.057 250 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 250 K C 2.304 178.841 176.600 -0.105 0.000 1.049 250 K CA 1.168 57.403 56.287 -0.086 0.000 0.931 250 K CB -0.324 32.165 32.500 -0.018 0.000 0.714 250 K HN 0.328 nan 8.250 nan 0.000 0.440 251 A N 0.682 123.476 122.820 -0.043 0.000 1.892 251 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 251 A C 2.100 179.654 177.584 -0.050 0.000 1.188 251 A CA 1.832 53.845 52.037 -0.039 0.000 0.631 251 A CB -1.090 17.908 19.000 -0.004 0.000 0.822 251 A HN 0.651 nan 8.150 nan 0.000 0.447 252 Y N 0.987 121.209 120.300 -0.129 0.000 2.070 252 Y HA -0.216 4.334 4.550 -0.000 0.000 0.280 252 Y C 2.262 178.068 175.900 -0.156 0.000 1.148 252 Y CA 2.122 60.146 58.100 -0.127 0.000 1.125 252 Y CB -0.783 37.606 38.460 -0.118 0.000 0.975 252 Y HN 0.057 nan 8.280 nan 0.000 0.492 253 V N -0.163 119.368 119.914 -0.639 0.000 2.255 253 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 253 V C 2.496 178.345 176.094 -0.410 0.000 1.051 253 V CA 2.014 63.926 62.300 -0.646 0.000 1.018 253 V CB -1.327 30.266 31.823 -0.383 0.000 0.641 253 V HN 0.413 nan 8.190 nan 0.000 0.445 254 V N 0.125 119.882 119.914 -0.263 0.000 2.324 254 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 254 V C 2.603 178.591 176.094 -0.177 0.000 1.060 254 V CA 2.430 64.625 62.300 -0.175 0.000 1.042 254 V CB -0.894 30.857 31.823 -0.120 0.000 0.650 254 V HN 0.562 nan 8.190 nan 0.000 0.450 255 S N 0.269 115.851 115.700 -0.196 0.000 2.359 255 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 255 S C 2.159 176.652 174.600 -0.179 0.000 1.035 255 S CA 1.560 59.666 58.200 -0.157 0.000 1.018 255 S CB -0.546 62.582 63.200 -0.120 0.000 0.876 255 S HN 0.680 nan 8.310 nan 0.000 0.448 256 A N 0.144 122.790 122.820 -0.290 0.000 2.067 256 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 256 A C 0.950 178.429 177.584 -0.174 0.000 1.158 256 A CA 1.312 53.199 52.037 -0.249 0.000 0.661 256 A CB -0.023 18.741 19.000 -0.393 0.000 0.801 256 A HN 0.417 nan 8.150 nan 0.000 0.452 257 D N -1.679 118.618 120.400 -0.172 0.000 2.934 257 D HA 0.103 4.743 4.640 -0.000 0.000 0.249 257 D C 0.566 176.806 176.300 -0.099 0.000 1.293 257 D CA -0.133 53.798 54.000 -0.115 0.000 0.812 257 D CB -0.073 40.661 40.800 -0.110 0.000 1.439 257 D HN 0.315 nan 8.370 nan 0.000 0.555 258 E N 1.263 121.412 120.200 -0.085 0.000 2.049 258 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 258 E C 0.793 177.367 176.600 -0.045 0.000 1.007 258 E CA 0.980 57.340 56.400 -0.066 0.000 0.809 258 E CB 0.268 29.936 29.700 -0.054 0.000 0.749 258 E HN 0.266 nan 8.360 nan 0.000 0.450 259 R N 0.677 121.156 120.500 -0.034 0.000 2.555 259 R HA 0.061 4.401 4.340 -0.000 0.000 0.272 259 R C -0.425 175.861 176.300 -0.024 0.000 1.089 259 R CA 0.335 56.423 56.100 -0.020 0.000 1.126 259 R CB -0.164 30.131 30.300 -0.009 0.000 1.250 259 R HN 0.275 nan 8.270 nan 0.000 0.551 260 E N -0.085 120.094 120.200 -0.035 0.000 2.222 260 E HA -0.210 4.140 4.350 -0.000 0.000 0.189 260 E C 0.664 177.250 176.600 -0.024 0.000 1.415 260 E CA 0.255 56.636 56.400 -0.032 0.000 0.689 260 E CB -0.939 28.746 29.700 -0.024 0.000 1.107 260 E HN 0.633 nan 8.360 nan 0.000 0.350 261 G N 0.383 109.165 108.800 -0.029 0.000 2.623 261 G HA2 0.306 4.266 3.960 -0.000 0.000 0.214 261 G HA3 0.306 4.266 3.960 -0.000 0.000 0.214 261 G C 0.950 175.838 174.900 -0.019 0.000 1.138 261 G CA 0.796 45.883 45.100 -0.022 0.000 0.794 261 G HN 0.729 nan 8.290 nan 0.000 0.535 262 G N -0.284 108.502 108.800 -0.024 0.000 4.371 262 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.160 262 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.160 262 G C 1.041 175.930 174.900 -0.018 0.000 1.271 262 G CA 0.436 45.527 45.100 -0.016 0.000 0.982 262 G HN 0.179 nan 8.290 nan 0.000 0.318 263 L N 1.708 122.910 121.223 -0.035 0.000 2.127 263 L HA 0.253 4.592 4.340 -0.000 0.000 0.211 263 L C 2.547 179.391 176.870 -0.043 0.000 1.089 263 L CA 2.503 57.319 54.840 -0.040 0.000 0.757 263 L CB -0.375 41.638 42.059 -0.078 0.000 0.899 263 L HN 0.354 nan 8.230 nan 0.000 0.434 264 R N -0.539 119.925 120.500 -0.059 0.000 2.241 264 R HA -0.142 4.198 4.340 -0.000 0.000 0.224 264 R C 1.952 178.236 176.300 -0.026 0.000 1.101 264 R CA 1.334 57.398 56.100 -0.059 0.000 0.995 264 R CB -0.352 29.909 30.300 -0.065 0.000 0.870 264 R HN 0.598 nan 8.270 nan 0.000 0.463 265 N N 0.214 118.910 118.700 -0.007 0.000 2.137 265 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 265 N C 1.467 177.001 175.510 0.039 0.000 1.017 265 N CA 1.344 54.404 53.050 0.017 0.000 0.859 265 N CB -0.144 38.362 38.487 0.032 0.000 1.002 265 N HN 0.246 nan 8.380 nan 0.000 0.428 266 L N 0.925 122.177 121.223 0.049 0.000 2.187 266 L HA -0.156 4.183 4.340 -0.000 0.000 0.213 266 L C 1.891 178.827 176.870 0.109 0.000 1.100 266 L CA 0.780 55.675 54.840 0.091 0.000 0.765 266 L CB -0.475 41.640 42.059 0.093 0.000 0.904 266 L HN 0.282 nan 8.230 nan 0.000 0.437 267 L N -0.555 120.693 121.223 0.042 0.000 2.465 267 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 267 L C 1.710 178.506 176.870 -0.124 0.000 1.145 267 L CA 0.748 55.590 54.840 0.004 0.000 0.834 267 L CB -0.512 41.523 42.059 -0.041 0.000 0.944 267 L HN 0.385 nan 8.230 nan 0.000 0.451 268 N N -0.743 117.897 118.700 -0.099 0.000 2.268 268 N HA -0.046 4.694 4.740 -0.000 0.000 0.204 268 N C -0.022 175.503 175.510 0.024 0.000 1.124 268 N CA -0.393 52.517 53.050 -0.233 0.000 0.838 268 N CB 0.331 38.767 38.487 -0.085 0.000 0.994 268 N HN 0.190 nan 8.380 nan 0.000 0.489 269 W N 1.049 122.338 121.300 -0.017 0.000 2.264 269 W HA 0.170 4.830 4.660 -0.000 0.000 0.331 269 W C 1.267 177.896 176.519 0.183 0.000 1.364 269 W CA 1.301 58.690 57.345 0.074 0.000 1.253 269 W CB 0.009 29.508 29.460 0.065 0.000 1.215 269 W HN 0.273 nan 8.180 nan 0.000 0.561 270 G N 3.582 112.070 108.800 -0.519 0.000 2.205 270 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.261 270 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.261 270 G C 0.745 175.468 174.900 -0.296 0.000 0.980 270 G CA 0.655 45.405 45.100 -0.583 0.000 0.632 270 G HN 0.702 nan 8.290 nan 0.000 0.533 271 H N 0.402 119.298 119.070 -0.289 0.000 2.547 271 H HA 0.353 4.909 4.556 -0.000 0.000 0.272 271 H C 2.668 177.879 175.328 -0.196 0.000 0.971 271 H CA 1.274 57.120 56.048 -0.336 0.000 1.245 271 H CB 0.141 29.674 29.762 -0.381 0.000 1.440 271 H HN 0.391 nan 8.280 nan 0.000 0.540 272 S N 0.116 115.832 115.700 0.028 0.000 2.348 272 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 272 S C 2.098 176.711 174.600 0.022 0.000 1.033 272 S CA 1.279 59.511 58.200 0.053 0.000 1.010 272 S CB -0.114 63.117 63.200 0.051 0.000 0.891 272 S HN 0.315 nan 8.310 nan 0.000 0.442 273 I N 1.056 121.605 120.570 -0.035 0.000 2.584 273 I HA -0.010 4.160 4.170 -0.000 0.000 0.255 273 I C 2.631 178.701 176.117 -0.078 0.000 1.145 273 I CA 0.733 62.004 61.300 -0.049 0.000 1.462 273 I CB -0.755 37.203 38.000 -0.070 0.000 1.102 273 I HN 0.352 nan 8.210 nan 0.000 0.433 274 G N 0.071 108.772 108.800 -0.165 0.000 2.446 274 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.217 274 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.217 274 G C 1.464 176.305 174.900 -0.099 0.000 1.168 274 G CA 0.899 45.856 45.100 -0.238 0.000 0.771 274 G HN 0.423 nan 8.290 nan 0.000 0.551 275 H N 0.208 119.244 119.070 -0.056 0.000 2.389 275 H HA 0.099 4.655 4.556 -0.000 0.000 0.299 275 H C 2.947 178.272 175.328 -0.004 0.000 1.081 275 H CA 0.519 56.569 56.048 0.004 0.000 1.345 275 H CB 0.175 29.965 29.762 0.047 0.000 1.393 275 H HN 0.433 nan 8.280 nan 0.000 0.520 276 A N 0.767 123.657 122.820 0.117 0.000 1.933 276 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 276 A C 2.296 179.902 177.584 0.037 0.000 1.175 276 A CA 1.304 53.377 52.037 0.061 0.000 0.628 276 A CB -0.517 18.505 19.000 0.036 0.000 0.814 276 A HN 0.336 nan 8.150 nan 0.000 0.444 277 I N -1.027 119.552 120.570 0.015 0.000 2.333 277 I HA -0.177 3.992 4.170 -0.000 0.000 0.246 277 I C 2.499 178.621 176.117 0.008 0.000 1.106 277 I CA 1.468 62.764 61.300 -0.006 0.000 1.411 277 I CB -0.294 37.684 38.000 -0.037 0.000 1.082 277 I HN 0.489 nan 8.210 nan 0.000 0.420 278 E N 1.548 121.767 120.200 0.031 0.000 2.153 278 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 278 E C 2.181 178.810 176.600 0.048 0.000 0.988 278 E CA 1.175 57.608 56.400 0.055 0.000 0.811 278 E CB 0.029 29.809 29.700 0.133 0.000 0.746 278 E HN 0.485 nan 8.360 nan 0.000 0.466 279 A N 0.588 123.435 122.820 0.045 0.000 2.119 279 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 279 A C 1.876 179.472 177.584 0.020 0.000 1.153 279 A CA 0.720 52.773 52.037 0.027 0.000 0.692 279 A CB -0.125 18.892 19.000 0.029 0.000 0.799 279 A HN 0.284 nan 8.150 nan 0.000 0.458 280 I N -1.117 119.462 120.570 0.014 0.000 2.810 280 I HA 0.060 4.230 4.170 -0.000 0.000 0.262 280 I C 1.635 177.752 176.117 -0.000 0.000 1.131 280 I CA 0.867 62.167 61.300 -0.001 0.000 1.453 280 I CB -0.914 37.074 38.000 -0.019 0.000 1.161 280 I HN 0.222 nan 8.210 nan 0.000 0.444 281 L N 0.312 121.537 121.223 0.003 0.000 2.653 281 L HA 0.122 4.462 4.340 -0.000 0.000 0.231 281 L C 0.950 177.827 176.870 0.011 0.000 1.153 281 L CA 0.039 54.882 54.840 0.006 0.000 0.933 281 L CB -0.237 41.823 42.059 0.001 0.000 1.175 281 L HN 0.113 nan 8.230 nan 0.000 0.473 282 T N 0.776 115.339 114.554 0.015 0.000 2.922 282 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 282 T C -1.595 173.113 174.700 0.012 0.000 1.005 282 T CA -1.469 60.641 62.100 0.017 0.000 1.061 282 T CB 1.402 70.284 68.868 0.022 0.000 1.007 282 T HN -0.016 nan 8.240 nan 0.000 0.502 283 P HA 0.137 nan 4.420 nan 0.000 0.261 283 P C 0.675 177.984 177.300 0.014 0.000 1.268 283 P CA 0.173 63.281 63.100 0.013 0.000 0.833 283 P CB 0.409 32.114 31.700 0.009 0.000 1.231 284 Q N -0.069 119.738 119.800 0.013 0.000 2.181 284 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 284 Q C 0.944 176.952 176.000 0.013 0.000 0.980 284 Q CA 1.129 56.940 55.803 0.013 0.000 0.862 284 Q CB -0.304 28.441 28.738 0.012 0.000 0.905 284 Q HN 0.296 nan 8.270 nan 0.000 0.429 285 I N 0.775 121.353 120.570 0.013 0.000 2.441 285 I HA 0.237 4.406 4.170 -0.000 0.000 0.295 285 I C -0.009 176.119 176.117 0.018 0.000 0.994 285 I CA -0.882 60.424 61.300 0.010 0.000 1.144 285 I CB 1.031 39.032 38.000 0.001 0.000 1.314 285 I HN 0.063 nan 8.210 nan 0.000 0.445 286 L N 4.030 125.263 121.223 0.017 0.000 2.456 286 L HA 0.200 4.540 4.340 -0.000 0.000 0.257 286 L C 1.735 178.630 176.870 0.043 0.000 1.162 286 L CA -0.450 54.411 54.840 0.036 0.000 0.808 286 L CB 0.277 42.355 42.059 0.032 0.000 1.136 286 L HN 0.596 nan 8.230 nan 0.000 0.466 287 H N 1.643 120.693 119.070 -0.034 0.000 2.251 287 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 287 H C 1.800 177.066 175.328 -0.103 0.000 1.078 287 H CA 2.156 58.171 56.048 -0.056 0.000 1.246 287 H CB -0.373 29.371 29.762 -0.031 0.000 1.358 287 H HN 0.762 nan 8.280 nan 0.000 0.488 288 G N -0.008 108.708 108.800 -0.140 0.000 2.503 288 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 288 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 288 G C 1.545 176.322 174.900 -0.205 0.000 1.131 288 G CA 1.162 46.129 45.100 -0.222 0.000 0.756 288 G HN 0.627 nan 8.290 nan 0.000 0.572 289 E N -0.519 119.608 120.200 -0.123 0.000 2.106 289 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 289 E C 2.616 179.133 176.600 -0.139 0.000 0.984 289 E CA 0.987 57.330 56.400 -0.096 0.000 0.806 289 E CB -0.249 29.425 29.700 -0.043 0.000 0.750 289 E HN 0.460 nan 8.360 nan 0.000 0.458 290 C N 0.545 119.743 119.300 -0.169 0.000 2.440 290 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 290 C C 2.756 177.566 174.990 -0.301 0.000 1.295 290 C CA 0.159 59.065 59.018 -0.187 0.000 1.738 290 C CB -0.570 27.085 27.740 -0.142 0.000 1.987 290 C HN 0.249 nan 8.230 nan 0.000 0.492 291 V N 1.355 120.987 119.914 -0.470 0.000 2.427 291 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 291 V C 2.685 178.530 176.094 -0.414 0.000 1.051 291 V CA 2.077 64.015 62.300 -0.603 0.000 1.048 291 V CB -1.111 30.200 31.823 -0.853 0.000 0.666 291 V HN 0.592 nan 8.190 nan 0.000 0.456 292 A N -0.017 122.627 122.820 -0.293 0.000 1.902 292 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 292 A C 2.141 179.614 177.584 -0.185 0.000 1.181 292 A CA 1.941 53.856 52.037 -0.202 0.000 0.623 292 A CB -0.507 18.422 19.000 -0.118 0.000 0.818 292 A HN 0.521 nan 8.150 nan 0.000 0.443 293 I N -0.513 119.956 120.570 -0.169 0.000 2.439 293 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 293 I C 2.564 178.581 176.117 -0.168 0.000 1.139 293 I CA 0.896 62.118 61.300 -0.131 0.000 1.438 293 I CB -0.437 37.503 38.000 -0.100 0.000 1.085 293 I HN 0.400 nan 8.210 nan 0.000 0.427 294 G N 0.609 109.264 108.800 -0.242 0.000 2.421 294 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 294 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 294 G C 1.730 176.412 174.900 -0.362 0.000 1.143 294 G CA 0.226 45.164 45.100 -0.269 0.000 0.784 294 G HN 0.202 nan 8.290 nan 0.000 0.541 295 M N 0.217 119.519 119.600 -0.497 0.000 2.175 295 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 295 M C 2.584 178.693 176.300 -0.318 0.000 1.063 295 M CA 0.818 55.641 55.300 -0.796 0.000 1.119 295 M CB -0.161 31.902 32.600 -0.895 0.000 1.377 295 M HN 0.107 nan 8.290 nan 0.000 0.415 296 V N 0.395 120.212 119.914 -0.161 0.000 2.379 296 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 296 V C 2.277 178.366 176.094 -0.010 0.000 1.044 296 V CA 1.570 63.853 62.300 -0.027 0.000 1.036 296 V CB -0.665 31.145 31.823 -0.021 0.000 0.664 296 V HN 0.411 nan 8.190 nan 0.000 0.453 297 K N -0.040 120.329 120.400 -0.052 0.000 2.103 297 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 297 K C 2.083 178.684 176.600 0.001 0.000 1.052 297 K CA 1.137 57.408 56.287 -0.027 0.000 0.945 297 K CB -0.111 32.360 32.500 -0.048 0.000 0.722 297 K HN 0.567 nan 8.250 nan 0.000 0.443 298 E N 0.664 120.854 120.200 -0.016 0.000 2.152 298 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 298 E C 1.995 178.711 176.600 0.194 0.000 0.983 298 E CA 0.753 57.194 56.400 0.068 0.000 0.818 298 E CB -0.001 29.712 29.700 0.021 0.000 0.758 298 E HN 0.256 nan 8.360 nan 0.000 0.467 299 A N 1.770 124.726 122.820 0.226 0.000 1.898 299 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 299 A C 1.922 179.593 177.584 0.146 0.000 1.181 299 A CA 1.181 53.381 52.037 0.271 0.000 0.620 299 A CB -0.334 18.854 19.000 0.313 0.000 0.819 299 A HN 0.138 nan 8.150 nan 0.000 0.442 300 E N -0.603 119.659 120.200 0.103 0.000 2.153 300 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 300 E C 1.874 178.529 176.600 0.091 0.000 0.988 300 E CA 1.188 57.633 56.400 0.076 0.000 0.811 300 E CB -0.270 29.457 29.700 0.045 0.000 0.746 300 E HN 0.524 nan 8.360 nan 0.000 0.466 301 L N 0.841 122.118 121.223 0.089 0.000 2.093 301 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 301 L C 2.181 179.121 176.870 0.117 0.000 1.085 301 L CA 1.781 56.684 54.840 0.105 0.000 0.755 301 L CB -0.421 41.684 42.059 0.077 0.000 0.904 301 L HN 0.007 nan 8.230 nan 0.000 0.435 302 A N -0.383 122.490 122.820 0.089 0.000 1.969 302 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 302 A C 2.540 180.125 177.584 0.002 0.000 1.169 302 A CA 1.510 53.563 52.037 0.027 0.000 0.635 302 A CB -0.596 18.426 19.000 0.036 0.000 0.810 302 A HN 0.521 nan 8.150 nan 0.000 0.445 303 R N -1.224 119.301 120.500 0.042 0.000 2.073 303 R HA -0.174 4.166 4.340 -0.000 0.000 0.229 303 R C 2.130 178.444 176.300 0.022 0.000 1.120 303 R CA 1.700 57.814 56.100 0.022 0.000 0.967 303 R CB -0.502 29.823 30.300 0.041 0.000 0.862 303 R HN 0.685 nan 8.270 nan 0.000 0.436 304 H N 0.717 119.779 119.070 -0.014 0.000 2.353 304 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 304 H C 1.564 176.875 175.328 -0.030 0.000 1.103 304 H CA 2.034 58.073 56.048 -0.015 0.000 1.293 304 H CB -0.176 29.582 29.762 -0.008 0.000 1.372 304 H HN 0.218 nan 8.280 nan 0.000 0.501 305 L N -0.521 120.608 121.223 -0.157 0.000 2.599 305 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 305 L C 1.452 178.208 176.870 -0.190 0.000 1.141 305 L CA 0.423 55.137 54.840 -0.210 0.000 0.877 305 L CB -0.089 41.896 42.059 -0.125 0.000 1.009 305 L HN 0.640 nan 8.230 nan 0.000 0.447 306 G N 0.328 109.037 108.800 -0.152 0.000 2.198 306 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 306 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 306 G C 0.634 175.462 174.900 -0.120 0.000 1.042 306 G CA 0.332 45.362 45.100 -0.116 0.000 0.791 306 G HN 0.253 nan 8.290 nan 0.000 0.502 307 I N -1.566 118.917 120.570 -0.145 0.000 3.300 307 I HA 0.362 4.532 4.170 -0.000 0.000 0.279 307 I C 1.124 177.188 176.117 -0.088 0.000 1.172 307 I CA 0.319 61.509 61.300 -0.184 0.000 1.431 307 I CB -0.468 37.321 38.000 -0.352 0.000 1.240 307 I HN 0.280 nan 8.210 nan 0.000 0.453 308 L N 1.299 122.484 121.223 -0.064 0.000 2.325 308 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 308 L C -0.051 176.803 176.870 -0.025 0.000 1.023 308 L CA -0.528 54.290 54.840 -0.037 0.000 0.811 308 L CB 1.295 43.344 42.059 -0.018 0.000 1.249 308 L HN -0.122 nan 8.230 nan 0.000 0.431 309 K N 2.259 122.642 120.400 -0.027 0.000 2.270 309 K HA 0.407 4.727 4.320 -0.000 0.000 0.276 309 K C 1.127 177.720 176.600 -0.011 0.000 1.023 309 K CA 0.883 57.157 56.287 -0.021 0.000 0.955 309 K CB 1.305 33.789 32.500 -0.027 0.000 0.975 309 K HN 0.742 nan 8.250 nan 0.000 0.471 310 G N 1.791 110.590 108.800 -0.003 0.000 2.442 310 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 310 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 310 G C 1.105 176.008 174.900 0.006 0.000 1.141 310 G CA 1.007 46.112 45.100 0.008 0.000 0.763 310 G HN 0.464 nan 8.290 nan 0.000 0.554 311 V N 1.325 121.237 119.914 -0.003 0.000 2.568 311 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 311 V C 3.198 179.284 176.094 -0.015 0.000 1.072 311 V CA 1.843 64.139 62.300 -0.006 0.000 1.084 311 V CB -0.706 31.110 31.823 -0.013 0.000 0.676 311 V HN 0.491 nan 8.190 nan 0.000 0.469 312 A N -0.162 122.641 122.820 -0.028 0.000 1.929 312 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 312 A C 2.364 179.943 177.584 -0.008 0.000 1.176 312 A CA 1.611 53.615 52.037 -0.055 0.000 0.628 312 A CB -0.499 18.454 19.000 -0.078 0.000 0.816 312 A HN 0.333 nan 8.150 nan 0.000 0.444 313 V N 0.261 120.190 119.914 0.025 0.000 2.343 313 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 313 V C 2.752 178.888 176.094 0.071 0.000 1.051 313 V CA 2.376 64.715 62.300 0.065 0.000 1.036 313 V CB -0.876 30.982 31.823 0.059 0.000 0.654 313 V HN 0.554 nan 8.190 nan 0.000 0.451 314 S N -0.592 115.138 115.700 0.050 0.000 2.383 314 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 314 S C 2.100 176.746 174.600 0.076 0.000 1.026 314 S CA 1.491 59.724 58.200 0.055 0.000 0.981 314 S CB -0.358 62.865 63.200 0.038 0.000 0.818 314 S HN 0.533 nan 8.310 nan 0.000 0.472 315 R N 0.626 121.166 120.500 0.067 0.000 2.115 315 R HA -0.000 4.340 4.340 -0.000 0.000 0.230 315 R C 1.816 178.246 176.300 0.218 0.000 1.111 315 R CA 0.882 57.043 56.100 0.102 0.000 0.976 315 R CB -0.163 30.144 30.300 0.013 0.000 0.870 315 R HN 0.280 nan 8.270 nan 0.000 0.445 316 I N 0.277 120.965 120.570 0.197 0.000 2.163 316 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 316 I C 2.341 178.617 176.117 0.265 0.000 1.081 316 I CA 1.024 62.524 61.300 0.334 0.000 1.353 316 I CB -1.078 37.102 38.000 0.300 0.000 1.054 316 I HN 0.017 nan 8.210 nan 0.000 0.407 317 V N 1.193 121.209 119.914 0.170 0.000 2.287 317 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 317 V C 2.613 178.778 176.094 0.119 0.000 1.053 317 V CA 1.619 63.991 62.300 0.119 0.000 1.027 317 V CB -0.733 31.139 31.823 0.082 0.000 0.646 317 V HN 0.312 nan 8.190 nan 0.000 0.447 318 K N -0.536 119.938 120.400 0.124 0.000 2.097 318 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 318 K C 2.253 178.924 176.600 0.119 0.000 1.049 318 K CA 1.682 58.032 56.287 0.104 0.000 0.933 318 K CB -1.418 31.140 32.500 0.096 0.000 0.717 318 K HN 0.585 nan 8.250 nan 0.000 0.442 319 C N 0.793 120.209 119.300 0.193 0.000 2.453 319 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 319 C C 2.675 177.784 174.990 0.199 0.000 1.262 319 C CA 0.333 59.460 59.018 0.182 0.000 1.718 319 C CB -0.982 26.887 27.740 0.215 0.000 2.031 319 C HN 0.398 nan 8.230 nan 0.000 0.480 320 L N 1.097 122.432 121.223 0.187 0.000 2.083 320 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 320 L C 2.953 179.908 176.870 0.141 0.000 1.083 320 L CA 1.591 56.527 54.840 0.161 0.000 0.752 320 L CB -0.653 41.468 42.059 0.103 0.000 0.899 320 L HN 0.445 nan 8.230 nan 0.000 0.433 321 A N -0.022 122.858 122.820 0.100 0.000 1.898 321 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 321 A C 2.488 180.098 177.584 0.043 0.000 1.181 321 A CA 1.527 53.603 52.037 0.064 0.000 0.620 321 A CB -0.699 18.330 19.000 0.048 0.000 0.819 321 A HN 0.382 nan 8.150 nan 0.000 0.442 322 A N -2.183 120.645 122.820 0.013 0.000 2.125 322 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 322 A C 1.690 179.162 177.584 -0.186 0.000 1.156 322 A CA 1.299 53.274 52.037 -0.105 0.000 0.671 322 A CB -0.613 18.279 19.000 -0.181 0.000 0.794 322 A HN 0.593 nan 8.150 nan 0.000 0.459 323 Y N -1.199 119.116 120.300 0.025 0.000 2.458 323 Y HA 0.366 4.916 4.550 -0.000 0.000 0.256 323 Y C 1.696 177.623 175.900 0.044 0.000 1.159 323 Y CA 0.073 58.197 58.100 0.040 0.000 1.261 323 Y CB 0.272 38.757 38.460 0.041 0.000 1.119 323 Y HN 0.419 nan 8.280 nan 0.000 0.524 324 G N 0.583 109.465 108.800 0.138 0.000 2.136 324 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 324 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 324 G C -0.180 174.774 174.900 0.090 0.000 0.989 324 G CA -0.069 45.089 45.100 0.097 0.000 0.682 324 G HN 0.229 nan 8.290 nan 0.000 0.522 325 L N 1.746 123.028 121.223 0.098 0.000 2.343 325 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 325 L C -1.393 175.497 176.870 0.034 0.000 1.056 325 L CA -2.376 52.499 54.840 0.058 0.000 0.804 325 L CB 1.500 43.591 42.059 0.053 0.000 1.203 325 L HN -0.039 nan 8.230 nan 0.000 0.440 326 P HA 0.113 nan 4.420 nan 0.000 0.274 326 P C -0.159 177.137 177.300 -0.007 0.000 1.231 326 P CA -0.276 62.825 63.100 0.002 0.000 0.790 326 P CB 1.109 32.804 31.700 -0.009 0.000 0.951 327 T N -2.868 111.686 114.554 -0.000 0.000 3.091 327 T HA 0.293 4.642 4.350 -0.000 0.000 0.277 327 T C 0.401 175.096 174.700 -0.008 0.000 0.996 327 T CA -0.265 61.834 62.100 -0.002 0.000 0.897 327 T CB -0.324 68.556 68.868 0.020 0.000 1.109 327 T HN 0.627 nan 8.240 nan 0.000 0.534 328 S N 0.098 115.792 115.700 -0.011 0.000 2.552 328 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 328 S C 0.037 174.630 174.600 -0.010 0.000 1.150 328 S CA -0.921 57.273 58.200 -0.011 0.000 0.849 328 S CB 0.626 63.826 63.200 -0.001 0.000 1.113 328 S HN 0.102 nan 8.310 nan 0.000 0.458 329 L N 1.431 122.648 121.223 -0.010 0.000 2.549 329 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 329 L C 1.668 178.543 176.870 0.008 0.000 1.158 329 L CA 0.555 55.393 54.840 -0.004 0.000 0.842 329 L CB -0.294 41.764 42.059 -0.001 0.000 0.952 329 L HN 0.543 nan 8.230 nan 0.000 0.452 330 K N -0.503 119.901 120.400 0.007 0.000 2.374 330 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 330 K C 0.256 176.861 176.600 0.008 0.000 1.023 330 K CA -0.034 56.259 56.287 0.010 0.000 1.103 330 K CB -0.290 32.215 32.500 0.009 0.000 0.848 330 K HN 0.213 nan 8.250 nan 0.000 0.528 331 D N 0.815 121.218 120.400 0.006 0.000 2.548 331 D HA -0.071 4.569 4.640 -0.000 0.000 0.231 331 D C 1.061 177.365 176.300 0.008 0.000 1.142 331 D CA 0.335 54.339 54.000 0.006 0.000 0.866 331 D CB 1.194 41.996 40.800 0.004 0.000 1.190 331 D HN 0.110 nan 8.370 nan 0.000 0.469 332 A N 6.003 128.828 122.820 0.008 0.000 1.842 332 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 332 A C 2.150 179.739 177.584 0.008 0.000 1.206 332 A CA 2.231 54.272 52.037 0.008 0.000 0.630 332 A CB -0.450 18.554 19.000 0.008 0.000 0.839 332 A HN 0.830 nan 8.150 nan 0.000 0.447 333 R N -0.363 120.142 120.500 0.010 0.000 2.096 333 R HA -0.131 4.208 4.340 -0.000 0.000 0.240 333 R C 1.846 178.152 176.300 0.010 0.000 1.139 333 R CA 1.647 57.753 56.100 0.011 0.000 0.952 333 R CB -0.768 29.540 30.300 0.013 0.000 0.854 333 R HN 0.486 nan 8.270 nan 0.000 0.436 334 I N 1.078 121.653 120.570 0.008 0.000 2.454 334 I HA -0.159 4.010 4.170 -0.000 0.000 0.254 334 I C 2.305 178.428 176.117 0.011 0.000 1.156 334 I CA 1.202 62.507 61.300 0.007 0.000 1.433 334 I CB -0.879 37.123 38.000 0.002 0.000 1.082 334 I HN 0.168 nan 8.210 nan 0.000 0.432 335 R N 1.731 122.238 120.500 0.011 0.000 2.062 335 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 335 R C 2.202 178.510 176.300 0.012 0.000 1.128 335 R CA 1.158 57.265 56.100 0.013 0.000 0.960 335 R CB -0.473 29.833 30.300 0.010 0.000 0.855 335 R HN 0.538 nan 8.270 nan 0.000 0.432 336 K N 0.572 120.977 120.400 0.010 0.000 2.155 336 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 336 K C 2.135 178.741 176.600 0.010 0.000 1.052 336 K CA 0.982 57.274 56.287 0.009 0.000 0.948 336 K CB -0.282 32.223 32.500 0.007 0.000 0.728 336 K HN 0.097 nan 8.250 nan 0.000 0.448 337 L N 2.253 123.483 121.223 0.011 0.000 2.217 337 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 337 L C 2.758 179.636 176.870 0.013 0.000 1.107 337 L CA 1.644 56.491 54.840 0.012 0.000 0.783 337 L CB -0.779 41.287 42.059 0.012 0.000 0.919 337 L HN 0.503 nan 8.230 nan 0.000 0.442 338 T N -3.573 110.990 114.554 0.015 0.000 2.942 338 T HA 0.098 4.448 4.350 -0.000 0.000 0.265 338 T C 1.579 176.291 174.700 0.020 0.000 1.062 338 T CA 0.992 63.104 62.100 0.020 0.000 1.139 338 T CB 0.289 69.173 68.868 0.027 0.000 0.883 338 T HN 0.397 nan 8.240 nan 0.000 0.468 339 A N 0.847 123.677 122.820 0.017 0.000 1.699 339 A HA -0.056 4.264 4.320 -0.000 0.000 0.227 339 A C 1.841 179.434 177.584 0.014 0.000 0.493 339 A CA 1.596 53.641 52.037 0.013 0.000 1.113 339 A CB -1.938 17.069 19.000 0.012 0.000 1.450 339 A HN 1.717 nan 8.150 nan 0.000 0.714 340 G N -1.312 107.502 108.800 0.024 0.000 4.247 340 G HA2 0.422 4.382 3.960 -0.000 0.000 0.231 340 G HA3 0.422 4.382 3.960 -0.000 0.000 0.231 340 G C -0.034 174.902 174.900 0.061 0.000 1.079 340 G CA 0.668 45.784 45.100 0.026 0.000 0.850 340 G HN 0.536 nan 8.290 nan 0.000 0.435 341 K N 1.985 122.426 120.400 0.067 0.000 2.201 341 K HA 0.479 4.799 4.320 -0.000 0.000 0.278 341 K C -0.675 176.010 176.600 0.142 0.000 1.027 341 K CA -0.594 55.748 56.287 0.091 0.000 0.909 341 K CB 0.873 33.400 32.500 0.044 0.000 1.062 341 K HN 0.507 nan 8.250 nan 0.000 0.465 342 H N 0.116 119.184 119.070 -0.005 0.000 2.894 342 H HA 0.282 4.838 4.556 -0.000 0.000 0.367 342 H C -1.287 174.039 175.328 -0.004 0.000 1.144 342 H CA -0.979 55.066 56.048 -0.005 0.000 1.180 342 H CB 0.541 30.300 29.762 -0.006 0.000 1.758 342 H HN 0.493 nan 8.280 nan 0.000 0.541 343 C N 3.417 122.569 119.300 -0.246 0.000 2.394 343 C HA 0.426 4.886 4.460 -0.000 0.000 0.362 343 C C 1.095 175.907 174.990 -0.298 0.000 1.268 343 C CA -0.467 58.393 59.018 -0.263 0.000 1.828 343 C CB -0.662 27.018 27.740 -0.101 0.000 2.442 343 C HN 0.725 nan 8.230 nan 0.000 0.549 344 S N 2.524 118.031 115.700 -0.321 0.000 2.584 344 S HA 0.319 4.789 4.470 -0.000 0.000 0.273 344 S C 0.856 175.414 174.600 -0.070 0.000 1.311 344 S CA -0.707 57.393 58.200 -0.167 0.000 1.034 344 S CB 0.950 64.071 63.200 -0.132 0.000 0.939 344 S HN 0.528 nan 8.310 nan 0.000 0.513 345 V N 1.347 121.246 119.914 -0.026 0.000 2.594 345 V HA -0.144 3.976 4.120 -0.000 0.000 0.253 345 V C 2.000 178.097 176.094 0.004 0.000 1.069 345 V CA 1.877 64.172 62.300 -0.010 0.000 1.082 345 V CB -0.991 30.831 31.823 -0.002 0.000 0.680 345 V HN 0.826 nan 8.190 nan 0.000 0.469 346 D N -0.295 120.107 120.400 0.003 0.000 2.084 346 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 346 D C 2.369 178.701 176.300 0.052 0.000 0.985 346 D CA 1.084 55.099 54.000 0.024 0.000 0.826 346 D CB -0.190 40.612 40.800 0.002 0.000 0.978 346 D HN 0.334 nan 8.370 nan 0.000 0.456 347 Q N 0.522 120.327 119.800 0.007 0.000 2.061 347 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 347 Q C 2.673 178.734 176.000 0.102 0.000 0.984 347 Q CA 0.594 56.419 55.803 0.037 0.000 0.846 347 Q CB -0.589 28.124 28.738 -0.042 0.000 0.902 347 Q HN 0.383 nan 8.270 nan 0.000 0.421 348 L N -0.230 121.017 121.223 0.040 0.000 2.079 348 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 348 L C 2.381 179.282 176.870 0.052 0.000 1.081 348 L CA 0.818 55.680 54.840 0.036 0.000 0.752 348 L CB -0.349 41.711 42.059 0.003 0.000 0.896 348 L HN 0.256 nan 8.230 nan 0.000 0.433 349 M N -1.481 118.156 119.600 0.063 0.000 2.200 349 M HA -0.166 4.314 4.480 -0.000 0.000 0.265 349 M C 2.299 178.643 176.300 0.072 0.000 1.066 349 M CA 1.515 56.847 55.300 0.054 0.000 1.127 349 M CB -0.978 31.654 32.600 0.052 0.000 1.379 349 M HN 0.173 nan 8.290 nan 0.000 0.420 350 F N 2.190 122.132 119.950 -0.013 0.000 2.171 350 F HA -0.193 4.333 4.527 -0.000 0.000 0.300 350 F C 1.840 177.634 175.800 -0.010 0.000 1.090 350 F CA 1.490 59.483 58.000 -0.012 0.000 1.293 350 F CB -0.247 38.744 39.000 -0.016 0.000 1.013 350 F HN 0.216 nan 8.300 nan 0.000 0.486 351 N N 0.072 118.818 118.700 0.076 0.000 2.354 351 N HA -0.089 4.650 4.740 -0.000 0.000 0.179 351 N C 1.772 177.246 175.510 -0.060 0.000 1.021 351 N CA 1.280 54.328 53.050 -0.004 0.000 0.887 351 N CB -0.413 38.123 38.487 0.081 0.000 0.974 351 N HN 0.382 nan 8.380 nan 0.000 0.437 352 M N 0.070 119.648 119.600 -0.036 0.000 2.476 352 M HA 0.088 4.568 4.480 -0.000 0.000 0.262 352 M C 1.786 178.047 176.300 -0.065 0.000 1.079 352 M CA 0.434 55.718 55.300 -0.025 0.000 1.104 352 M CB 0.011 32.610 32.600 -0.002 0.000 1.409 352 M HN 0.103 nan 8.290 nan 0.000 0.467 353 A N 0.156 122.893 122.820 -0.139 0.000 2.066 353 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 353 A C 1.826 179.311 177.584 -0.165 0.000 1.157 353 A CA 0.969 52.905 52.037 -0.167 0.000 0.670 353 A CB -0.522 18.312 19.000 -0.277 0.000 0.804 353 A HN 0.476 nan 8.150 nan 0.000 0.453 354 L N 0.128 121.245 121.223 -0.177 0.000 2.612 354 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 354 L C 0.325 177.150 176.870 -0.075 0.000 1.140 354 L CA -0.174 54.583 54.840 -0.138 0.000 0.896 354 L CB 0.002 41.970 42.059 -0.152 0.000 1.065 354 L HN 0.303 nan 8.230 nan 0.000 0.447 355 D N 1.122 121.496 120.400 -0.042 0.000 2.358 355 D HA -0.029 4.611 4.640 -0.000 0.000 0.258 355 D C 0.754 177.052 176.300 -0.002 0.000 1.223 355 D CA 0.060 54.064 54.000 0.006 0.000 0.886 355 D CB 1.028 41.850 40.800 0.036 0.000 1.120 355 D HN 0.177 nan 8.370 nan 0.000 0.482 356 K N 2.646 123.045 120.400 -0.000 0.000 2.281 356 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 356 K C 1.637 178.239 176.600 0.003 0.000 1.046 356 K CA 0.929 57.211 56.287 -0.010 0.000 0.938 356 K CB 0.309 32.798 32.500 -0.018 0.000 0.737 356 K HN 0.380 nan 8.250 nan 0.000 0.458 357 K N 0.638 121.052 120.400 0.023 0.000 2.217 357 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 357 K C 0.318 176.927 176.600 0.015 0.000 1.051 357 K CA 0.142 56.443 56.287 0.023 0.000 0.952 357 K CB -0.093 32.431 32.500 0.040 0.000 0.736 357 K HN 0.148 nan 8.250 nan 0.000 0.453 358 N N 2.680 121.386 118.700 0.010 0.000 2.294 358 N HA -0.118 4.622 4.740 -0.000 0.000 0.248 358 N C -0.374 175.136 175.510 -0.000 0.000 1.242 358 N CA 0.729 53.781 53.050 0.003 0.000 0.848 358 N CB 0.336 38.817 38.487 -0.011 0.000 1.084 358 N HN 0.120 nan 8.380 nan 0.000 0.457 359 D N 0.743 121.145 120.400 0.002 0.000 2.473 359 D HA 0.467 5.107 4.640 -0.000 0.000 0.226 359 D C 0.908 177.206 176.300 -0.003 0.000 1.089 359 D CA 0.028 54.029 54.000 0.001 0.000 0.883 359 D CB -0.091 40.713 40.800 0.006 0.000 1.029 359 D HN 0.667 nan 8.370 nan 0.000 0.517 360 G N 4.636 113.431 108.800 -0.008 0.000 2.527 360 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.268 360 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.268 360 G C -1.446 173.445 174.900 -0.015 0.000 1.175 360 G CA -0.066 45.027 45.100 -0.011 0.000 0.962 360 G HN 0.514 nan 8.290 nan 0.000 0.560 361 P HA 0.187 nan 4.420 nan 0.000 0.249 361 P C 0.086 177.381 177.300 -0.009 0.000 1.229 361 P CA 0.494 63.585 63.100 -0.016 0.000 0.788 361 P CB 0.070 31.762 31.700 -0.012 0.000 1.072 362 K N 1.572 121.971 120.400 -0.002 0.000 2.273 362 K HA 0.207 4.527 4.320 -0.000 0.000 0.287 362 K C 0.220 176.825 176.600 0.008 0.000 1.089 362 K CA -0.286 56.005 56.287 0.006 0.000 0.909 362 K CB 0.670 33.177 32.500 0.011 0.000 1.123 362 K HN 0.036 nan 8.250 nan 0.000 0.473 363 K N 3.169 123.575 120.400 0.010 0.000 2.412 363 K HA 0.035 4.354 4.320 -0.000 0.000 0.284 363 K C -0.317 176.301 176.600 0.029 0.000 1.046 363 K CA 0.386 56.682 56.287 0.015 0.000 0.999 363 K CB 0.482 32.990 32.500 0.013 0.000 0.941 363 K HN 0.264 nan 8.250 nan 0.000 0.474 364 K N 3.652 124.072 120.400 0.035 0.000 2.265 364 K HA 0.383 4.703 4.320 -0.000 0.000 0.267 364 K C -0.739 175.900 176.600 0.064 0.000 0.994 364 K CA -0.657 55.660 56.287 0.049 0.000 0.860 364 K CB 0.982 33.508 32.500 0.045 0.000 1.099 364 K HN 0.286 nan 8.250 nan 0.000 0.448 365 I N 1.771 122.389 120.570 0.080 0.000 2.689 365 I HA 0.193 4.363 4.170 -0.000 0.000 0.299 365 I C -0.410 175.793 176.117 0.143 0.000 1.059 365 I CA -0.996 60.367 61.300 0.105 0.000 1.055 365 I CB 2.037 40.094 38.000 0.096 0.000 1.243 365 I HN 0.201 nan 8.210 nan 0.000 0.425 366 V N 6.038 126.074 119.914 0.203 0.000 2.470 366 V HA 0.245 4.365 4.120 -0.000 0.000 0.276 366 V C 0.005 176.262 176.094 0.271 0.000 1.040 366 V CA -0.216 62.229 62.300 0.242 0.000 1.008 366 V CB 0.383 32.402 31.823 0.328 0.000 0.990 366 V HN 0.386 nan 8.190 nan 0.000 0.477 367 L N 6.636 127.955 121.223 0.160 0.000 2.305 367 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 367 L C -0.433 176.452 176.870 0.025 0.000 1.013 367 L CA -0.449 54.453 54.840 0.103 0.000 0.819 367 L CB 1.564 43.649 42.059 0.043 0.000 1.227 367 L HN 0.418 nan 8.230 nan 0.000 0.417 368 L N 2.373 123.542 121.223 -0.090 0.000 2.292 368 L HA 0.255 4.595 4.340 -0.000 0.000 0.284 368 L C 1.269 178.095 176.870 -0.074 0.000 1.065 368 L CA -0.167 54.564 54.840 -0.181 0.000 0.806 368 L CB 1.889 43.687 42.059 -0.435 0.000 1.175 368 L HN 0.768 nan 8.230 nan 0.000 0.431 369 S N 1.379 117.071 115.700 -0.013 0.000 2.528 369 S HA 0.417 4.887 4.470 -0.000 0.000 0.219 369 S C 0.473 175.050 174.600 -0.038 0.000 0.985 369 S CA 0.204 58.417 58.200 0.022 0.000 0.914 369 S CB 0.315 63.598 63.200 0.137 0.000 0.776 369 S HN 0.750 nan 8.310 nan 0.000 0.526 370 A N 0.179 122.944 122.820 -0.091 0.000 2.569 370 A HA 0.556 4.875 4.320 -0.000 0.000 0.292 370 A C -1.111 176.361 177.584 -0.187 0.000 1.032 370 A CA -1.019 50.947 52.037 -0.119 0.000 0.669 370 A CB -0.043 18.904 19.000 -0.087 0.000 1.290 370 A HN 0.274 nan 8.150 nan 0.000 0.422 371 I N 1.908 122.343 120.570 -0.226 0.000 2.752 371 I HA 0.308 4.477 4.170 -0.000 0.000 0.286 371 I C 1.482 177.458 176.117 -0.235 0.000 1.180 371 I CA 2.309 63.422 61.300 -0.312 0.000 1.404 371 I CB 0.313 38.037 38.000 -0.459 0.000 1.389 371 I HN 1.629 nan 8.210 nan 0.000 0.549 372 G N 3.476 112.141 108.800 -0.225 0.000 2.132 372 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 372 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 372 G C 0.221 175.037 174.900 -0.140 0.000 0.989 372 G CA -0.016 44.989 45.100 -0.158 0.000 0.676 372 G HN 0.597 nan 8.290 nan 0.000 0.522 373 T N 1.127 115.588 114.554 -0.156 0.000 3.348 373 T HA 0.480 4.830 4.350 -0.000 0.000 0.328 373 T C -2.911 171.727 174.700 -0.105 0.000 0.913 373 T CA -0.734 61.301 62.100 -0.108 0.000 1.043 373 T CB 3.060 71.879 68.868 -0.082 0.000 1.021 373 T HN 0.048 nan 8.240 nan 0.000 0.461 374 P HA 0.163 nan 4.420 nan 0.000 0.272 374 P C 0.139 177.449 177.300 0.017 0.000 1.223 374 P CA -0.487 62.581 63.100 -0.053 0.000 0.784 374 P CB 0.713 32.394 31.700 -0.031 0.000 0.923 375 Y N 2.020 122.281 120.300 -0.065 0.000 2.163 375 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 375 Y C 0.597 176.484 175.900 -0.023 0.000 1.136 375 Y CA 1.643 59.719 58.100 -0.039 0.000 1.147 375 Y CB 0.320 38.765 38.460 -0.026 0.000 0.987 375 Y HN 0.358 nan 8.280 nan 0.000 0.509 376 E N -1.479 118.679 120.200 -0.069 0.000 2.378 376 E HA 0.218 4.568 4.350 -0.000 0.000 0.265 376 E C 0.067 176.642 176.600 -0.041 0.000 0.932 376 E CA 0.090 56.409 56.400 -0.135 0.000 0.795 376 E CB 1.663 31.328 29.700 -0.059 0.000 1.296 376 E HN 0.080 nan 8.360 nan 0.000 0.438 377 T N -1.015 113.514 114.554 -0.042 0.000 3.434 377 T HA 0.150 4.500 4.350 -0.000 0.000 0.249 377 T C 0.337 175.039 174.700 0.003 0.000 1.050 377 T CA -0.152 61.943 62.100 -0.009 0.000 0.952 377 T CB -0.576 68.285 68.868 -0.012 0.000 1.046 377 T HN 0.500 nan 8.240 nan 0.000 0.590 378 R N -1.436 119.073 120.500 0.014 0.000 2.835 378 R HA 0.707 5.047 4.340 -0.000 0.000 0.271 378 R C -1.614 174.720 176.300 0.056 0.000 1.013 378 R CA -1.115 55.002 56.100 0.027 0.000 0.876 378 R CB 0.441 30.750 30.300 0.015 0.000 1.348 378 R HN 0.016 nan 8.270 nan 0.000 0.453 379 A N 1.272 124.127 122.820 0.060 0.000 2.401 379 A HA 0.500 4.820 4.320 -0.000 0.000 0.259 379 A C -0.362 177.274 177.584 0.086 0.000 1.103 379 A CA -0.375 51.711 52.037 0.082 0.000 0.789 379 A CB 0.553 19.596 19.000 0.071 0.000 1.035 379 A HN 0.579 nan 8.150 nan 0.000 0.491 380 S N 0.540 116.307 115.700 0.112 0.000 2.585 380 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 380 S C 0.064 174.714 174.600 0.084 0.000 1.241 380 S CA -0.636 57.636 58.200 0.119 0.000 1.041 380 S CB 1.391 64.692 63.200 0.169 0.000 0.987 380 S HN 0.552 nan 8.310 nan 0.000 0.512 381 V N 3.279 123.237 119.914 0.073 0.000 2.508 381 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 381 V C -0.079 176.045 176.094 0.050 0.000 1.041 381 V CA -0.156 62.176 62.300 0.053 0.000 1.016 381 V CB 0.747 32.596 31.823 0.044 0.000 0.984 381 V HN 0.639 nan 8.190 nan 0.000 0.478 382 V N 3.998 123.938 119.914 0.044 0.000 2.735 382 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 382 V C 0.351 176.466 176.094 0.035 0.000 1.061 382 V CA -0.740 61.585 62.300 0.041 0.000 0.913 382 V CB 1.958 33.809 31.823 0.046 0.000 1.005 382 V HN 0.992 nan 8.190 nan 0.000 0.428 383 A N 2.828 125.670 122.820 0.036 0.000 2.340 383 A HA 0.402 4.722 4.320 -0.000 0.000 0.268 383 A C 1.146 178.747 177.584 0.028 0.000 1.100 383 A CA -0.366 51.689 52.037 0.030 0.000 0.803 383 A CB 0.100 19.119 19.000 0.033 0.000 1.043 383 A HN 0.871 nan 8.150 nan 0.000 0.488 384 N N 1.252 119.965 118.700 0.021 0.000 2.036 384 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 384 N C 1.685 177.203 175.510 0.012 0.000 1.037 384 N CA 1.918 54.977 53.050 0.015 0.000 0.855 384 N CB -0.363 38.132 38.487 0.014 0.000 1.033 384 N HN 0.859 nan 8.380 nan 0.000 0.423 385 E N 0.892 121.103 120.200 0.017 0.000 2.097 385 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 385 E C 0.745 177.348 176.600 0.004 0.000 1.000 385 E CA 1.213 57.621 56.400 0.014 0.000 0.804 385 E CB -0.420 29.296 29.700 0.026 0.000 0.740 385 E HN 0.382 nan 8.360 nan 0.000 0.454 386 D N 0.924 121.342 120.400 0.031 0.000 2.178 386 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 386 D C 2.135 178.402 176.300 -0.055 0.000 0.974 386 D CA 0.681 54.702 54.000 0.034 0.000 0.841 386 D CB 0.021 40.904 40.800 0.138 0.000 0.953 386 D HN 0.215 nan 8.370 nan 0.000 0.478 387 I N 1.022 121.581 120.570 -0.019 0.000 2.202 387 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 387 I C 2.423 178.509 176.117 -0.052 0.000 1.091 387 I CA 0.877 62.161 61.300 -0.025 0.000 1.368 387 I CB -0.823 37.176 38.000 -0.003 0.000 1.058 387 I HN -0.039 nan 8.210 nan 0.000 0.410 388 R N 0.721 121.195 120.500 -0.043 0.000 2.139 388 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 388 R C 2.355 178.611 176.300 -0.073 0.000 1.145 388 R CA 1.758 57.832 56.100 -0.043 0.000 0.976 388 R CB -0.496 29.789 30.300 -0.025 0.000 0.866 388 R HN 0.475 nan 8.270 nan 0.000 0.449 389 V N -0.726 119.109 119.914 -0.132 0.000 2.490 389 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 389 V C 1.961 177.958 176.094 -0.162 0.000 1.061 389 V CA 1.810 63.999 62.300 -0.185 0.000 1.064 389 V CB -0.600 30.993 31.823 -0.384 0.000 0.670 389 V HN 0.210 nan 8.190 nan 0.000 0.461 390 V N -3.327 116.498 119.914 -0.148 0.000 3.647 390 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 390 V C 0.927 176.989 176.094 -0.053 0.000 1.314 390 V CA -0.088 62.157 62.300 -0.091 0.000 1.125 390 V CB -0.636 31.145 31.823 -0.070 0.000 0.907 390 V HN 0.353 nan 8.190 nan 0.000 0.434 391 L N 0.000 121.193 121.223 -0.050 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 391 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502