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 3n99_1_G DATA FIRST_RESID -5 DATA SEQUENCE HHHHGHMRTN KDRLVRISVV GEIAPAKMRS PYSVTTEGTV RVIPVLGGIT DATA SEQUENCE YNVKVGDSAY GWAGDHVEPG VSVMARRKEE EIPLMTLSCI GNEVIVMSGD DATA SEQUENCE AKGSRGFVTG KHGGVNHVLV HFEEEVLGKL MVGDKILIKA WGQGLKLLDH DATA SEQUENCE PDVKVMNIDP DLFEKLGIQE KNGKIHVPVV AKIPAHMMGS GIGASSSAST DATA SEQUENCE DYDIMASNPE DLGVADLKLG DIVAIQDHDN SYGVGKYRKG AVSIGVVVHS DATA SEQUENCE ACVSAGHGPG VVVIMTGDES KILPEEVERA NISDYL 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.258 175.328 -0.116 0.000 0.993 -5 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 -5 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 -4 H N 1.496 120.572 119.070 0.010 0.000 2.563 -4 H HA 0.057 4.613 4.556 0.000 0.000 0.264 -4 H C 0.107 175.436 175.328 0.001 0.000 0.957 -4 H CA 0.512 56.570 56.048 0.017 0.000 1.173 -4 H CB 0.487 30.268 29.762 0.031 0.000 1.420 -4 H HN 0.442 nan 8.280 nan 0.000 0.551 -3 H N -0.261 118.710 119.070 -0.164 0.000 2.759 -3 H HA 0.361 4.917 4.556 0.000 0.000 0.354 -3 H C -1.623 173.524 175.328 -0.301 0.000 1.074 -3 H CA -0.862 55.085 56.048 -0.168 0.000 1.226 -3 H CB 0.855 30.526 29.762 -0.151 0.000 1.648 -3 H HN 0.092 nan 8.280 nan 0.000 0.529 -2 H N 3.115 121.664 119.070 -0.870 0.000 3.172 -2 H HA 0.266 4.822 4.556 0.000 0.000 0.322 -2 H C 0.546 175.540 175.328 -0.557 0.000 1.003 -2 H CA 0.184 55.893 56.048 -0.565 0.000 1.466 -2 H CB 1.547 31.209 29.762 -0.167 0.000 1.673 -2 H HN 1.006 nan 8.280 nan 0.000 0.512 -1 G N 1.762 110.445 108.800 -0.196 0.000 2.551 -1 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 -1 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 -1 G C 0.065 174.830 174.900 -0.225 0.000 1.137 -1 G CA 0.211 45.206 45.100 -0.174 0.000 0.798 -1 G HN 0.562 nan 8.290 nan 0.000 0.536 0 H N -0.133 119.004 119.070 0.113 0.000 2.887 0 H HA 0.368 4.924 4.556 0.000 0.000 0.300 0 H C 0.032 175.261 175.328 -0.164 0.000 1.038 0 H CA -0.865 55.188 56.048 0.010 0.000 1.352 0 H CB 1.172 30.959 29.762 0.043 0.000 1.473 0 H HN 0.019 nan 8.280 nan 0.000 0.503 1 M N 2.039 121.640 119.600 0.002 0.000 2.250 1 M HA 0.129 4.609 4.480 0.000 0.000 0.325 1 M C 0.475 176.691 176.300 -0.141 0.000 1.084 1 M CA 0.509 55.734 55.300 -0.124 0.000 1.161 1 M CB 0.584 33.236 32.600 0.086 0.000 1.481 1 M HN 0.443 nan 8.290 nan 0.000 0.449 2 R N 1.526 121.895 120.500 -0.218 0.000 2.370 2 R HA 0.176 4.516 4.340 0.000 0.000 0.309 2 R C 0.157 176.418 176.300 -0.065 0.000 1.059 2 R CA 0.109 56.132 56.100 -0.129 0.000 0.981 2 R CB 0.281 30.508 30.300 -0.122 0.000 0.972 2 R HN 0.751 nan 8.270 nan 0.000 0.437 3 T N -1.095 113.425 114.554 -0.056 0.000 2.907 3 T HA 0.188 4.538 4.350 0.000 0.000 0.290 3 T C 0.527 175.193 174.700 -0.058 0.000 1.066 3 T CA -1.101 60.958 62.100 -0.068 0.000 1.012 3 T CB 1.367 70.178 68.868 -0.095 0.000 1.184 3 T HN 0.583 nan 8.240 nan 0.000 0.522 4 N N 0.170 118.830 118.700 -0.066 0.000 2.346 4 N HA 0.034 4.774 4.740 0.000 0.000 0.225 4 N C 1.099 176.593 175.510 -0.028 0.000 1.144 4 N CA -0.423 52.602 53.050 -0.041 0.000 0.837 4 N CB -0.049 38.414 38.487 -0.041 0.000 1.069 4 N HN 0.918 nan 8.380 nan 0.000 0.487 5 K N 0.524 120.902 120.400 -0.036 0.000 2.113 5 K HA -0.170 4.150 4.320 0.000 0.000 0.208 5 K C 0.342 177.009 176.600 0.112 0.000 1.047 5 K CA 1.543 57.825 56.287 -0.009 0.000 0.928 5 K CB -0.064 32.415 32.500 -0.034 0.000 0.716 5 K HN -0.083 nan 8.250 nan 0.000 0.446 6 D N 0.616 121.066 120.400 0.084 0.000 2.350 6 D HA -0.063 4.577 4.640 0.000 0.000 0.216 6 D C 1.396 177.746 176.300 0.083 0.000 0.968 6 D CA 0.770 54.827 54.000 0.095 0.000 0.894 6 D CB 0.095 40.928 40.800 0.055 0.000 0.909 6 D HN 0.373 nan 8.370 nan 0.000 0.520 7 R N -0.274 120.264 120.500 0.064 0.000 2.317 7 R HA 0.217 4.557 4.340 0.000 0.000 0.208 7 R C 0.565 176.909 176.300 0.074 0.000 0.914 7 R CA -0.132 55.999 56.100 0.052 0.000 1.060 7 R CB 0.476 30.790 30.300 0.024 0.000 1.015 7 R HN 0.095 nan 8.270 nan 0.000 0.498 8 L N 1.266 122.563 121.223 0.123 0.000 2.417 8 L HA 0.171 4.511 4.340 0.000 0.000 0.268 8 L C 0.150 177.152 176.870 0.220 0.000 1.158 8 L CA -0.454 54.479 54.840 0.156 0.000 0.819 8 L CB 0.958 43.099 42.059 0.137 0.000 1.112 8 L HN -0.201 nan 8.230 nan 0.000 0.458 9 V N 3.135 123.154 119.914 0.175 0.000 2.439 9 V HA 0.340 4.460 4.120 0.000 0.000 0.282 9 V C 0.236 176.443 176.094 0.188 0.000 1.039 9 V CA -0.511 61.869 62.300 0.133 0.000 0.913 9 V CB 1.349 33.220 31.823 0.080 0.000 0.983 9 V HN 0.663 nan 8.190 nan 0.000 0.460 10 R N 4.695 125.248 120.500 0.088 0.000 2.387 10 R HA 0.752 5.092 4.340 0.000 0.000 0.314 10 R C -1.334 174.974 176.300 0.014 0.000 0.958 10 R CA -0.462 55.658 56.100 0.033 0.000 0.846 10 R CB 1.266 31.412 30.300 -0.256 0.000 1.147 10 R HN 0.782 nan 8.270 nan 0.000 0.447 11 I N 2.468 123.066 120.570 0.047 0.000 2.827 11 I HA 0.226 4.396 4.170 0.000 0.000 0.298 11 I C -0.657 175.483 176.117 0.038 0.000 1.235 11 I CA -0.632 60.689 61.300 0.035 0.000 1.021 11 I CB 2.514 40.541 38.000 0.045 0.000 1.259 11 I HN 0.791 nan 8.210 nan 0.000 0.427 12 S N 5.842 121.557 115.700 0.025 0.000 2.488 12 S HA 0.470 4.940 4.470 0.000 0.000 0.278 12 S C -0.620 174.001 174.600 0.034 0.000 1.259 12 S CA -0.557 57.659 58.200 0.027 0.000 1.061 12 S CB 0.884 64.095 63.200 0.019 0.000 0.910 12 S HN 0.353 nan 8.310 nan 0.000 0.491 13 V N 4.723 124.662 119.914 0.041 0.000 2.409 13 V HA 0.527 4.647 4.120 0.000 0.000 0.291 13 V C -0.003 176.114 176.094 0.038 0.000 1.020 13 V CA -0.750 61.575 62.300 0.041 0.000 0.848 13 V CB 1.610 33.463 31.823 0.050 0.000 0.990 13 V HN 0.872 nan 8.190 nan 0.000 0.430 14 V N 5.186 125.119 119.914 0.032 0.000 2.732 14 V HA 1.054 5.174 4.120 0.000 0.000 0.310 14 V C 0.332 176.441 176.094 0.026 0.000 1.053 14 V CA 0.663 62.980 62.300 0.027 0.000 0.957 14 V CB 1.622 33.456 31.823 0.020 0.000 1.018 14 V HN 1.037 nan 8.190 nan 0.000 0.452 15 G N 4.362 113.175 108.800 0.022 0.000 2.619 15 G HA2 0.668 4.628 3.960 0.000 0.000 0.305 15 G HA3 0.668 4.628 3.960 0.000 0.000 0.305 15 G C -1.469 173.433 174.900 0.003 0.000 1.330 15 G CA -0.134 44.975 45.100 0.014 0.000 0.789 15 G HN 1.074 nan 8.290 nan 0.000 0.487 16 E N -1.114 119.078 120.200 -0.013 0.000 2.390 16 E HA 0.543 4.893 4.350 0.000 0.000 0.277 16 E C -0.999 175.569 176.600 -0.053 0.000 0.939 16 E CA -1.029 55.355 56.400 -0.026 0.000 0.769 16 E CB 2.164 31.849 29.700 -0.025 0.000 1.251 16 E HN 0.425 nan 8.360 nan 0.000 0.450 17 I N 1.841 122.375 120.570 -0.060 0.000 2.587 17 I HA 0.138 4.308 4.170 0.000 0.000 0.284 17 I C 0.533 176.582 176.117 -0.114 0.000 1.134 17 I CA -0.014 61.233 61.300 -0.089 0.000 1.410 17 I CB 0.502 38.449 38.000 -0.087 0.000 1.392 17 I HN 0.637 nan 8.210 nan 0.000 0.545 18 A N 9.988 132.698 122.820 -0.185 0.000 2.351 18 A HA 0.533 4.853 4.320 0.000 0.000 0.257 18 A C -2.181 175.321 177.584 -0.137 0.000 1.087 18 A CA -1.226 50.689 52.037 -0.204 0.000 0.798 18 A CB -0.106 18.609 19.000 -0.475 0.000 1.033 18 A HN 0.478 nan 8.150 nan 0.000 0.488 19 P HA 0.304 nan 4.420 nan 0.000 0.274 19 P C -0.234 177.047 177.300 -0.033 0.000 1.246 19 P CA -0.092 62.980 63.100 -0.047 0.000 0.795 19 P CB 0.595 32.281 31.700 -0.024 0.000 1.006 20 A N 2.361 125.166 122.820 -0.025 0.000 2.548 20 A HA 0.109 4.429 4.320 0.000 0.000 0.247 20 A C 0.309 177.896 177.584 0.005 0.000 1.067 20 A CA 0.368 52.401 52.037 -0.008 0.000 0.757 20 A CB -0.662 18.331 19.000 -0.011 0.000 0.996 20 A HN 0.417 nan 8.150 nan 0.000 0.504 21 K N 2.013 122.425 120.400 0.020 0.000 2.221 21 K HA 0.716 5.036 4.320 0.000 0.000 0.258 21 K C -1.007 175.582 176.600 -0.019 0.000 0.944 21 K CA -0.149 56.141 56.287 0.006 0.000 0.823 21 K CB 1.969 34.480 32.500 0.019 0.000 1.113 21 K HN 0.775 nan 8.250 nan 0.000 0.431 22 M N 2.248 121.832 119.600 -0.028 0.000 2.255 22 M HA 0.298 4.778 4.480 0.000 0.000 0.275 22 M C 0.140 176.418 176.300 -0.036 0.000 1.050 22 M CA -0.561 54.717 55.300 -0.036 0.000 0.978 22 M CB 2.323 34.903 32.600 -0.034 0.000 1.761 22 M HN 0.448 nan 8.290 nan 0.000 0.479 23 R N 0.306 120.782 120.500 -0.039 0.000 2.200 23 R HA 0.184 4.524 4.340 0.000 0.000 0.208 23 R C 0.502 176.792 176.300 -0.017 0.000 1.033 23 R CA 0.440 56.522 56.100 -0.030 0.000 1.000 23 R CB 0.509 30.789 30.300 -0.035 0.000 0.906 23 R HN 0.588 nan 8.270 nan 0.000 0.462 24 S N -1.169 114.521 115.700 -0.017 0.000 2.556 24 S HA 0.327 4.797 4.470 0.000 0.000 0.271 24 S C -2.227 172.338 174.600 -0.059 0.000 1.135 24 S CA -1.698 56.497 58.200 -0.010 0.000 0.858 24 S CB 1.682 64.914 63.200 0.053 0.000 1.114 24 S HN -0.160 nan 8.310 nan 0.000 0.468 25 P HA 0.006 nan 4.420 nan 0.000 0.220 25 P C -0.394 176.745 177.300 -0.268 0.000 1.148 25 P CA 1.038 63.973 63.100 -0.275 0.000 0.803 25 P CB -0.165 31.244 31.700 -0.484 0.000 0.782 26 Y N 0.013 120.315 120.300 0.004 0.000 2.323 26 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 26 Y C 0.976 176.879 175.900 0.005 0.000 1.092 26 Y CA -0.740 57.365 58.100 0.008 0.000 1.150 26 Y CB 0.925 39.390 38.460 0.008 0.000 1.200 26 Y HN -0.243 nan 8.280 nan 0.000 0.472 27 S N 2.343 118.156 115.700 0.188 0.000 2.480 27 S HA 0.481 4.951 4.470 0.000 0.000 0.286 27 S C -0.588 174.074 174.600 0.103 0.000 1.180 27 S CA -0.841 57.428 58.200 0.115 0.000 1.075 27 S CB 0.932 64.186 63.200 0.090 0.000 0.996 27 S HN 0.349 nan 8.310 nan 0.000 0.487 28 V N 4.247 124.203 119.914 0.070 0.000 2.406 28 V HA 0.306 4.426 4.120 0.000 0.000 0.272 28 V C 1.023 177.148 176.094 0.052 0.000 1.043 28 V CA -0.686 61.642 62.300 0.046 0.000 0.915 28 V CB 0.684 32.529 31.823 0.035 0.000 0.988 28 V HN 1.036 nan 8.190 nan 0.000 0.466 29 T N 0.969 115.550 114.554 0.045 0.000 2.788 29 T HA 0.129 4.479 4.350 0.000 0.000 0.280 29 T C 1.473 176.205 174.700 0.052 0.000 0.984 29 T CA 0.240 62.372 62.100 0.053 0.000 0.972 29 T CB 1.060 69.956 68.868 0.045 0.000 1.039 29 T HN 0.815 nan 8.240 nan 0.000 0.530 30 T N -2.088 112.501 114.554 0.058 0.000 2.995 30 T HA -0.004 4.346 4.350 0.000 0.000 0.269 30 T C 1.253 175.977 174.700 0.040 0.000 1.091 30 T CA 0.765 62.899 62.100 0.056 0.000 1.128 30 T CB -0.475 68.430 68.868 0.061 0.000 0.891 30 T HN 0.633 nan 8.240 nan 0.000 0.492 31 E N 1.247 121.467 120.200 0.033 0.000 2.511 31 E HA 0.342 4.692 4.350 0.000 0.000 0.196 31 E C 1.482 178.090 176.600 0.014 0.000 1.066 31 E CA 0.488 56.902 56.400 0.022 0.000 0.871 31 E CB -0.647 29.065 29.700 0.020 0.000 0.863 31 E HN 0.667 nan 8.360 nan 0.000 0.520 32 G N 1.292 110.101 108.800 0.016 0.000 2.221 32 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 32 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 32 G C 0.427 175.320 174.900 -0.012 0.000 1.041 32 G CA 0.703 45.805 45.100 0.004 0.000 0.807 32 G HN 0.400 nan 8.290 nan 0.000 0.502 33 T N -3.227 111.322 114.554 -0.009 0.000 2.938 33 T HA 0.849 5.200 4.350 0.000 0.000 0.285 33 T C 0.144 174.826 174.700 -0.030 0.000 1.028 33 T CA -0.296 61.788 62.100 -0.026 0.000 1.005 33 T CB 2.609 71.472 68.868 -0.008 0.000 1.157 33 T HN 1.603 nan 8.240 nan 0.000 0.550 34 V N -1.056 118.822 119.914 -0.061 0.000 2.680 34 V HA 0.854 4.974 4.120 0.000 0.000 0.309 34 V C -0.684 175.455 176.094 0.074 0.000 1.052 34 V CA -1.256 61.018 62.300 -0.044 0.000 0.908 34 V CB 1.370 32.990 31.823 -0.337 0.000 1.001 34 V HN 1.040 nan 8.190 nan 0.000 0.431 35 R N 2.244 122.844 120.500 0.167 0.000 2.744 35 R HA 0.761 5.101 4.340 0.000 0.000 0.279 35 R C -1.613 174.812 176.300 0.210 0.000 0.977 35 R CA -0.878 55.325 56.100 0.171 0.000 0.906 35 R CB 2.761 33.127 30.300 0.110 0.000 1.197 35 R HN 0.642 nan 8.270 nan 0.000 0.463 36 V N 5.142 125.146 119.914 0.151 0.000 2.304 36 V HA 0.409 4.529 4.120 0.000 0.000 0.269 36 V C 0.092 176.215 176.094 0.048 0.000 1.036 36 V CA -0.268 62.068 62.300 0.059 0.000 0.840 36 V CB 0.216 32.030 31.823 -0.014 0.000 1.036 36 V HN 0.581 nan 8.190 nan 0.000 0.466 37 I N 2.798 123.396 120.570 0.047 0.000 2.994 37 I HA 0.732 4.902 4.170 0.000 0.000 0.306 37 I C -2.934 173.205 176.117 0.037 0.000 1.195 37 I CA -2.829 58.502 61.300 0.051 0.000 1.001 37 I CB 2.386 40.431 38.000 0.074 0.000 1.244 37 I HN 0.260 nan 8.210 nan 0.000 0.437 38 P HA 0.285 nan 4.420 nan 0.000 0.269 38 P C -0.281 177.034 177.300 0.026 0.000 1.209 38 P CA -0.169 62.944 63.100 0.023 0.000 0.776 38 P CB 1.227 32.939 31.700 0.020 0.000 0.876 39 V N 1.245 121.167 119.914 0.014 0.000 6.972 39 V HA 0.361 4.481 4.120 0.000 0.000 0.271 39 V C 0.484 176.588 176.094 0.016 0.000 1.690 39 V CA -0.417 61.895 62.300 0.021 0.000 0.593 39 V CB -0.480 31.343 31.823 0.000 0.000 1.625 39 V HN 0.384 nan 8.190 nan 0.000 0.356 40 L N -0.174 121.058 121.223 0.015 0.000 2.544 40 L HA 1.039 5.379 4.340 0.000 0.000 0.256 40 L C 0.444 177.364 176.870 0.083 0.000 1.097 40 L CA 0.287 55.157 54.840 0.051 0.000 0.812 40 L CB -0.079 42.010 42.059 0.050 0.000 1.440 40 L HN 1.168 nan 8.230 nan 0.000 0.496 41 G N -1.993 106.911 108.800 0.173 0.000 2.782 41 G HA2 0.408 4.368 3.960 0.000 0.000 0.228 41 G HA3 0.408 4.368 3.960 0.000 0.000 0.228 41 G C 0.262 175.135 174.900 -0.045 0.000 1.372 41 G CA -0.228 44.925 45.100 0.088 0.000 0.862 41 G HN 2.725 nan 8.290 nan 0.000 0.547 42 G N -1.903 106.833 108.800 -0.106 0.000 2.855 42 G HA2 0.197 4.157 3.960 0.000 0.000 0.352 42 G HA3 0.197 4.157 3.960 0.000 0.000 0.352 42 G C -0.062 174.730 174.900 -0.179 0.000 1.415 42 G CA 0.093 45.117 45.100 -0.126 0.000 0.871 42 G HN 1.764 nan 8.290 nan 0.000 0.543 43 I N 1.155 121.574 120.570 -0.251 0.000 2.322 43 I HA 0.321 4.491 4.170 0.000 0.000 0.292 43 I C 0.785 176.543 176.117 -0.598 0.000 1.060 43 I CA -0.013 61.036 61.300 -0.417 0.000 1.309 43 I CB 1.159 38.841 38.000 -0.531 0.000 1.415 43 I HN 0.422 nan 8.210 nan 0.000 0.492 44 T N 6.297 120.591 114.554 -0.432 0.000 2.738 44 T HA 0.219 4.569 4.350 0.000 0.000 0.298 44 T C 0.690 175.185 174.700 -0.343 0.000 0.962 44 T CA -0.174 61.718 62.100 -0.347 0.000 0.972 44 T CB 0.348 69.079 68.868 -0.228 0.000 0.928 44 T HN 0.321 nan 8.240 nan 0.000 0.474 45 Y N 2.081 122.335 120.300 -0.077 0.000 2.457 45 Y HA 0.015 4.565 4.550 0.000 0.000 0.292 45 Y C 2.146 178.012 175.900 -0.057 0.000 1.125 45 Y CA 0.332 58.398 58.100 -0.056 0.000 1.254 45 Y CB 0.106 38.542 38.460 -0.039 0.000 1.012 45 Y HN 0.591 nan 8.280 nan 0.000 0.555 46 N N -0.999 117.716 118.700 0.024 0.000 2.238 46 N HA 0.136 4.876 4.740 0.000 0.000 0.235 46 N C -1.006 174.406 175.510 -0.165 0.000 1.209 46 N CA 0.206 53.257 53.050 0.001 0.000 0.879 46 N CB 0.196 38.722 38.487 0.065 0.000 1.136 46 N HN -0.009 nan 8.380 nan 0.000 0.517 47 V N 1.306 121.057 119.914 -0.272 0.000 2.577 47 V HA 0.496 4.616 4.120 0.000 0.000 0.303 47 V C -0.459 175.533 176.094 -0.171 0.000 1.042 47 V CA -0.790 61.262 62.300 -0.412 0.000 0.872 47 V CB 1.895 33.272 31.823 -0.744 0.000 0.998 47 V HN 0.388 nan 8.190 nan 0.000 0.423 48 K N 2.716 123.088 120.400 -0.046 0.000 2.533 48 K HA 0.754 5.074 4.320 0.000 0.000 0.272 48 K C -1.158 175.473 176.600 0.052 0.000 0.985 48 K CA -0.874 55.433 56.287 0.034 0.000 0.876 48 K CB 2.409 34.971 32.500 0.103 0.000 1.452 48 K HN 0.330 nan 8.250 nan 0.000 0.439 49 V N 1.400 121.343 119.914 0.049 0.000 2.694 49 V HA 0.280 4.400 4.120 0.000 0.000 0.306 49 V C 1.083 177.192 176.094 0.026 0.000 1.054 49 V CA 2.553 64.870 62.300 0.028 0.000 1.161 49 V CB -0.010 31.818 31.823 0.008 0.000 0.916 49 V HN 1.142 nan 8.190 nan 0.000 0.490 50 G N 4.487 113.310 108.800 0.038 0.000 2.284 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 50 G C 0.028 174.975 174.900 0.078 0.000 1.009 50 G CA 0.148 45.270 45.100 0.037 0.000 0.625 50 G HN 0.741 nan 8.290 nan 0.000 0.501 51 D N 0.862 121.337 120.400 0.126 0.000 2.358 51 D HA 0.494 5.134 4.640 0.000 0.000 0.244 51 D C 0.792 177.221 176.300 0.215 0.000 1.163 51 D CA 0.560 54.686 54.000 0.211 0.000 0.945 51 D CB 1.274 42.283 40.800 0.348 0.000 1.152 51 D HN 0.226 nan 8.370 nan 0.000 0.451 52 S N -0.193 115.641 115.700 0.223 0.000 2.560 52 S HA 0.196 4.666 4.470 0.000 0.000 0.284 52 S C 1.118 175.892 174.600 0.289 0.000 1.327 52 S CA -0.147 58.165 58.200 0.186 0.000 1.055 52 S CB 0.733 63.976 63.200 0.072 0.000 0.868 52 S HN 0.422 nan 8.310 nan 0.000 0.506 53 A N 4.590 127.517 122.820 0.178 0.000 2.121 53 A HA 0.151 4.471 4.320 0.000 0.000 0.218 53 A C 0.211 177.738 177.584 -0.094 0.000 1.154 53 A CA 0.905 52.960 52.037 0.030 0.000 0.679 53 A CB -0.330 18.575 19.000 -0.158 0.000 0.795 53 A HN 0.821 nan 8.150 nan 0.000 0.458 54 Y N -2.375 117.973 120.300 0.079 0.000 2.496 54 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 54 Y C 1.439 177.230 175.900 -0.181 0.000 1.140 54 Y CA -0.080 58.017 58.100 -0.005 0.000 1.166 54 Y CB 1.515 39.955 38.460 -0.034 0.000 1.249 54 Y HN 0.256 nan 8.280 nan 0.000 0.479 55 G N -0.344 108.462 108.800 0.010 0.000 2.176 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 55 G C -0.557 174.167 174.900 -0.294 0.000 0.979 55 G CA -0.465 44.527 45.100 -0.180 0.000 0.641 55 G HN 0.564 nan 8.290 nan 0.000 0.530 56 W N 0.315 121.640 121.300 0.043 0.000 2.316 56 W HA 0.659 5.319 4.660 0.000 0.000 0.321 56 W C 0.669 177.208 176.519 0.033 0.000 1.203 56 W CA -0.420 56.944 57.345 0.032 0.000 1.214 56 W CB 1.257 30.728 29.460 0.019 0.000 1.169 56 W HN 0.445 nan 8.180 nan 0.000 0.561 57 A N 3.178 126.167 122.820 0.281 0.000 2.990 57 A HA 0.618 4.938 4.320 0.000 0.000 0.282 57 A C 0.242 177.931 177.584 0.175 0.000 1.688 57 A CA 0.252 52.395 52.037 0.177 0.000 1.391 57 A CB -0.921 18.161 19.000 0.136 0.000 1.112 57 A HN 0.755 nan 8.150 nan 0.000 0.588 58 G N -0.052 108.851 108.800 0.172 0.000 2.601 58 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 58 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 58 G C -2.067 172.898 174.900 0.109 0.000 1.456 58 G CA -0.515 44.660 45.100 0.126 0.000 0.804 58 G HN 0.386 nan 8.290 nan 0.000 0.499 59 D N -1.674 118.779 120.400 0.088 0.000 2.787 59 D HA 0.531 5.171 4.640 0.000 0.000 0.246 59 D C 0.188 176.571 176.300 0.138 0.000 1.150 59 D CA -0.423 53.637 54.000 0.101 0.000 0.864 59 D CB 0.844 41.719 40.800 0.124 0.000 1.481 59 D HN 0.668 nan 8.370 nan 0.000 0.509 60 H N 0.667 119.719 119.070 -0.030 0.000 2.741 60 H HA -0.154 4.402 4.556 0.000 0.000 0.305 60 H C -0.376 174.876 175.328 -0.127 0.000 1.169 60 H CA 0.557 56.514 56.048 -0.152 0.000 1.144 60 H CB -1.316 28.330 29.762 -0.194 0.000 1.397 60 H HN 0.074 nan 8.280 nan 0.000 0.409 61 V N 0.648 120.575 119.914 0.022 0.000 2.585 61 V HA 0.001 4.121 4.120 0.000 0.000 0.296 61 V C 1.012 177.088 176.094 -0.031 0.000 1.035 61 V CA 0.411 62.688 62.300 -0.038 0.000 1.084 61 V CB 1.100 32.840 31.823 -0.139 0.000 0.953 61 V HN 0.352 nan 8.190 nan 0.000 0.483 62 E N 6.868 127.054 120.200 -0.023 0.000 2.134 62 E HA 0.331 4.681 4.350 0.000 0.000 0.278 62 E C -2.419 174.149 176.600 -0.053 0.000 0.959 62 E CA -1.841 54.567 56.400 0.013 0.000 0.783 62 E CB 1.546 31.297 29.700 0.085 0.000 1.095 62 E HN 0.527 nan 8.360 nan 0.000 0.399 63 P HA 0.049 nan 4.420 nan 0.000 0.271 63 P C 0.694 177.954 177.300 -0.067 0.000 1.218 63 P CA 0.396 63.446 63.100 -0.084 0.000 0.780 63 P CB 1.082 32.758 31.700 -0.041 0.000 0.901 64 G N 1.730 110.477 108.800 -0.089 0.000 2.556 64 G HA2 -0.222 3.739 3.960 0.000 0.000 0.283 64 G HA3 -0.222 3.739 3.960 0.000 0.000 0.283 64 G C -0.806 174.034 174.900 -0.100 0.000 1.177 64 G CA 0.065 45.114 45.100 -0.085 0.000 0.978 64 G HN 0.585 nan 8.290 nan 0.000 0.554 65 V N 1.254 121.139 119.914 -0.048 0.000 2.384 65 V HA 0.592 4.712 4.120 0.000 0.000 0.287 65 V C 0.396 176.464 176.094 -0.043 0.000 1.020 65 V CA 0.034 62.313 62.300 -0.035 0.000 0.850 65 V CB 1.442 33.333 31.823 0.112 0.000 0.987 65 V HN 0.847 nan 8.190 nan 0.000 0.436 66 S N 4.049 119.691 115.700 -0.097 0.000 2.513 66 S HA 0.557 5.027 4.470 0.000 0.000 0.276 66 S C -0.210 174.264 174.600 -0.210 0.000 1.254 66 S CA -0.443 57.668 58.200 -0.149 0.000 1.053 66 S CB 1.388 64.455 63.200 -0.222 0.000 0.958 66 S HN 0.478 nan 8.310 nan 0.000 0.491 67 V N 5.354 125.171 119.914 -0.163 0.000 2.448 67 V HA 0.525 4.645 4.120 0.000 0.000 0.295 67 V C 0.031 176.054 176.094 -0.119 0.000 1.025 67 V CA -0.700 61.532 62.300 -0.114 0.000 0.859 67 V CB 1.268 33.083 31.823 -0.014 0.000 0.988 67 V HN 0.958 nan 8.190 nan 0.000 0.431 68 M N 3.417 122.950 119.600 -0.111 0.000 2.777 68 M HA 0.975 5.455 4.480 0.000 0.000 0.307 68 M C -0.023 176.286 176.300 0.016 0.000 1.228 68 M CA -0.699 54.601 55.300 0.001 0.000 0.871 68 M CB 1.876 34.485 32.600 0.016 0.000 1.721 68 M HN 0.531 nan 8.290 nan 0.000 0.487 69 A N 0.875 123.719 122.820 0.040 0.000 2.406 69 A HA 0.331 4.651 4.320 0.000 0.000 0.243 69 A C 0.762 178.355 177.584 0.015 0.000 1.082 69 A CA -0.435 51.618 52.037 0.026 0.000 0.786 69 A CB 0.196 19.214 19.000 0.029 0.000 1.029 69 A HN 0.998 nan 8.150 nan 0.000 0.495 70 R N -0.002 120.505 120.500 0.011 0.000 2.189 70 R HA -0.007 4.333 4.340 0.000 0.000 0.218 70 R C 0.493 176.797 176.300 0.006 0.000 1.074 70 R CA 1.492 57.595 56.100 0.005 0.000 0.991 70 R CB -0.169 30.133 30.300 0.004 0.000 0.883 70 R HN 0.835 nan 8.270 nan 0.000 0.457 71 R N -1.690 118.816 120.500 0.009 0.000 2.728 71 R HA 0.179 4.519 4.340 0.000 0.000 0.274 71 R C -0.345 175.960 176.300 0.009 0.000 1.032 71 R CA -0.873 55.231 56.100 0.007 0.000 0.866 71 R CB 0.612 30.916 30.300 0.005 0.000 1.263 71 R HN -0.288 nan 8.270 nan 0.000 0.475 72 K N 0.675 121.079 120.400 0.006 0.000 2.097 72 K HA -0.172 4.148 4.320 0.000 0.000 0.206 72 K C 0.734 177.339 176.600 0.007 0.000 1.049 72 K CA 2.383 58.674 56.287 0.006 0.000 0.933 72 K CB 0.010 32.511 32.500 0.002 0.000 0.717 72 K HN 0.600 nan 8.250 nan 0.000 0.442 73 E N 0.659 120.863 120.200 0.007 0.000 2.267 73 E HA -0.158 4.192 4.350 0.000 0.000 0.197 73 E C 0.978 177.584 176.600 0.011 0.000 0.998 73 E CA 1.212 57.616 56.400 0.008 0.000 0.830 73 E CB 0.081 29.785 29.700 0.007 0.000 0.751 73 E HN 0.432 nan 8.360 nan 0.000 0.491 74 E N 0.073 120.281 120.200 0.013 0.000 2.463 74 E HA 0.015 4.365 4.350 0.000 0.000 0.193 74 E C 1.105 177.717 176.600 0.021 0.000 1.041 74 E CA -0.081 56.329 56.400 0.017 0.000 0.879 74 E CB 0.262 29.972 29.700 0.016 0.000 0.997 74 E HN 0.335 nan 8.360 nan 0.000 0.478 75 E N 0.913 121.124 120.200 0.020 0.000 2.028 75 E HA -0.136 4.214 4.350 0.000 0.000 0.190 75 E C 1.993 178.608 176.600 0.025 0.000 0.984 75 E CA 0.741 57.156 56.400 0.023 0.000 0.800 75 E CB 0.045 29.754 29.700 0.016 0.000 0.758 75 E HN 0.240 nan 8.360 nan 0.000 0.448 76 I N 1.799 122.381 120.570 0.019 0.000 2.091 76 I HA -0.242 3.928 4.170 0.000 0.000 0.239 76 I C -0.587 175.545 176.117 0.026 0.000 1.061 76 I CA 1.303 62.615 61.300 0.020 0.000 1.317 76 I CB -1.414 36.596 38.000 0.016 0.000 1.031 76 I HN 0.144 nan 8.210 nan 0.000 0.401 77 P HA -0.196 nan 4.420 nan 0.000 0.218 77 P C 1.910 179.231 177.300 0.036 0.000 1.148 77 P CA 1.409 64.527 63.100 0.029 0.000 0.822 77 P CB -0.103 31.613 31.700 0.027 0.000 0.784 78 L N -1.057 120.188 121.223 0.037 0.000 2.017 78 L HA -0.105 4.235 4.340 0.000 0.000 0.208 78 L C 2.370 179.271 176.870 0.051 0.000 1.073 78 L CA 2.154 57.021 54.840 0.045 0.000 0.745 78 L CB -1.121 40.966 42.059 0.046 0.000 0.894 78 L HN -0.173 nan 8.230 nan 0.000 0.432 79 M N -1.578 118.051 119.600 0.048 0.000 2.388 79 M HA -0.016 4.464 4.480 0.000 0.000 0.265 79 M C 2.018 178.348 176.300 0.049 0.000 1.088 79 M CA 1.278 56.610 55.300 0.054 0.000 1.134 79 M CB -1.218 31.411 32.600 0.047 0.000 1.384 79 M HN 0.275 nan 8.290 nan 0.000 0.447 80 T N 0.615 115.192 114.554 0.040 0.000 2.939 80 T HA 0.137 4.487 4.350 0.000 0.000 0.254 80 T C 1.989 176.708 174.700 0.033 0.000 1.041 80 T CA 0.734 62.853 62.100 0.032 0.000 1.142 80 T CB 0.076 68.960 68.868 0.027 0.000 0.874 80 T HN 0.261 nan 8.240 nan 0.000 0.452 81 L N 0.834 122.081 121.223 0.040 0.000 2.307 81 L HA 0.184 4.524 4.340 0.000 0.000 0.211 81 L C 0.849 177.753 176.870 0.056 0.000 1.099 81 L CA 0.102 54.969 54.840 0.045 0.000 0.816 81 L CB -0.196 41.893 42.059 0.051 0.000 0.952 81 L HN 0.057 nan 8.230 nan 0.000 0.455 82 S N -0.094 115.642 115.700 0.060 0.000 2.516 82 S HA 0.115 4.585 4.470 0.000 0.000 0.282 82 S C -0.129 174.510 174.600 0.065 0.000 1.286 82 S CA -0.359 57.884 58.200 0.071 0.000 1.066 82 S CB 0.380 63.623 63.200 0.071 0.000 0.884 82 S HN 0.201 nan 8.310 nan 0.000 0.491 83 C N 3.848 123.191 119.300 0.071 0.000 2.493 83 C HA 0.498 4.958 4.460 0.000 0.000 0.326 83 C C 0.632 175.669 174.990 0.079 0.000 1.200 83 C CA -1.045 58.005 59.018 0.053 0.000 1.739 83 C CB 0.330 28.077 27.740 0.012 0.000 2.300 83 C HN 0.784 nan 8.230 nan 0.000 0.500 84 I N 2.836 123.451 120.570 0.076 0.000 2.668 84 I HA 0.320 4.490 4.170 0.000 0.000 0.285 84 I C 1.402 177.585 176.117 0.111 0.000 1.168 84 I CA 1.955 63.320 61.300 0.108 0.000 1.424 84 I CB 0.182 38.242 38.000 0.100 0.000 1.377 84 I HN 1.099 nan 8.210 nan 0.000 0.560 85 G N 4.341 113.242 108.800 0.168 0.000 2.234 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 85 G C 0.250 175.244 174.900 0.157 0.000 0.997 85 G CA -0.280 44.892 45.100 0.121 0.000 0.623 85 G HN 0.663 nan 8.290 nan 0.000 0.514 86 N N 1.269 120.074 118.700 0.174 0.000 2.441 86 N HA 0.338 5.078 4.740 0.000 0.000 0.251 86 N C 0.180 175.802 175.510 0.188 0.000 1.242 86 N CA 0.237 53.402 53.050 0.191 0.000 0.898 86 N CB 0.510 39.100 38.487 0.172 0.000 1.100 86 N HN 0.524 nan 8.380 nan 0.000 0.443 87 E N 1.456 121.755 120.200 0.164 0.000 2.360 87 E HA 0.153 4.503 4.350 0.000 0.000 0.269 87 E C -1.216 175.444 176.600 0.100 0.000 1.022 87 E CA -0.385 56.097 56.400 0.136 0.000 0.887 87 E CB 0.641 30.402 29.700 0.102 0.000 0.990 87 E HN 0.146 nan 8.360 nan 0.000 0.426 88 V N 6.226 126.185 119.914 0.075 0.000 2.656 88 V HA 0.441 4.561 4.120 0.000 0.000 0.307 88 V C -0.227 175.942 176.094 0.126 0.000 1.051 88 V CA -0.709 61.628 62.300 0.062 0.000 0.893 88 V CB 1.635 33.435 31.823 -0.038 0.000 0.999 88 V HN 0.587 nan 8.190 nan 0.000 0.426 89 I N 3.658 124.316 120.570 0.146 0.000 2.509 89 I HA 0.475 4.645 4.170 0.000 0.000 0.293 89 I C -0.441 175.767 176.117 0.152 0.000 1.020 89 I CA -1.089 60.308 61.300 0.161 0.000 1.088 89 I CB 2.228 40.284 38.000 0.093 0.000 1.267 89 I HN 0.253 nan 8.210 nan 0.000 0.430 90 V N 6.575 126.567 119.914 0.130 0.000 2.488 90 V HA 0.158 4.278 4.120 0.000 0.000 0.277 90 V C 0.840 176.937 176.094 0.006 0.000 1.046 90 V CA -0.013 62.298 62.300 0.019 0.000 0.986 90 V CB 1.124 32.870 31.823 -0.129 0.000 0.989 90 V HN 0.706 nan 8.190 nan 0.000 0.475 91 M N 3.655 123.256 119.600 0.001 0.000 2.346 91 M HA 0.251 4.731 4.480 0.000 0.000 0.280 91 M C 0.370 176.662 176.300 -0.012 0.000 1.075 91 M CA 0.249 55.549 55.300 0.001 0.000 0.989 91 M CB 0.306 32.912 32.600 0.011 0.000 1.447 91 M HN 0.841 nan 8.290 nan 0.000 0.511 92 S N -1.363 114.321 115.700 -0.026 0.000 2.615 92 S HA 0.825 5.295 4.470 0.000 0.000 0.269 92 S C 0.020 174.593 174.600 -0.045 0.000 1.161 92 S CA 0.105 58.287 58.200 -0.030 0.000 0.817 92 S CB 1.625 64.810 63.200 -0.024 0.000 1.131 92 S HN 0.632 nan 8.310 nan 0.000 0.467 93 G N 1.344 110.120 108.800 -0.040 0.000 2.741 93 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 93 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 93 G C -0.116 174.754 174.900 -0.051 0.000 1.364 93 G CA 0.296 45.368 45.100 -0.047 0.000 0.866 93 G HN 0.834 nan 8.290 nan 0.000 0.555 94 D N 0.216 120.584 120.400 -0.054 0.000 2.310 94 D HA 0.118 4.758 4.640 0.000 0.000 0.212 94 D C 2.207 178.469 176.300 -0.063 0.000 0.965 94 D CA 1.547 55.517 54.000 -0.050 0.000 0.879 94 D CB -0.177 40.596 40.800 -0.045 0.000 0.921 94 D HN 0.936 nan 8.370 nan 0.000 0.510 95 A N 0.454 123.218 122.820 -0.092 0.000 2.423 95 A HA 0.059 4.379 4.320 0.000 0.000 0.246 95 A C 0.916 178.442 177.584 -0.097 0.000 1.278 95 A CA -0.395 51.572 52.037 -0.116 0.000 0.903 95 A CB -0.158 18.718 19.000 -0.205 0.000 0.997 95 A HN -0.027 nan 8.150 nan 0.000 0.510 96 K N 0.070 120.429 120.400 -0.067 0.000 2.550 96 K HA 0.191 4.511 4.320 0.000 0.000 0.280 96 K C 1.319 177.906 176.600 -0.022 0.000 0.987 96 K CA 1.358 57.620 56.287 -0.042 0.000 1.048 96 K CB -0.106 32.377 32.500 -0.029 0.000 0.879 96 K HN 0.862 nan 8.250 nan 0.000 0.491 97 G N 1.992 110.790 108.800 -0.003 0.000 2.225 97 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 97 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 97 G C 0.000 174.924 174.900 0.039 0.000 0.988 97 G CA 0.337 45.448 45.100 0.018 0.000 0.625 97 G HN 0.656 nan 8.290 nan 0.000 0.527 98 S N 0.728 116.442 115.700 0.025 0.000 2.572 98 S HA 0.598 5.068 4.470 0.000 0.000 0.279 98 S C 0.605 175.324 174.600 0.198 0.000 1.341 98 S CA 0.010 58.252 58.200 0.069 0.000 1.043 98 S CB 0.973 64.155 63.200 -0.029 0.000 0.887 98 S HN 0.566 nan 8.310 nan 0.000 0.516 99 R N 0.437 121.091 120.500 0.256 0.000 2.740 99 R HA 0.730 5.070 4.340 0.000 0.000 0.282 99 R C 0.312 176.757 176.300 0.241 0.000 0.969 99 R CA -0.656 55.600 56.100 0.260 0.000 0.918 99 R CB 2.063 32.460 30.300 0.163 0.000 1.175 99 R HN 0.743 nan 8.270 nan 0.000 0.464 100 G N 1.175 109.963 108.800 -0.020 0.000 2.846 100 G HA2 0.682 4.642 3.960 0.000 0.000 0.299 100 G HA3 0.682 4.642 3.960 0.000 0.000 0.299 100 G C -1.624 173.190 174.900 -0.143 0.000 1.242 100 G CA -0.660 44.209 45.100 -0.385 0.000 0.800 100 G HN 0.473 nan 8.290 nan 0.000 0.538 101 F N -1.656 118.136 119.950 -0.263 0.000 2.654 101 F HA 0.701 5.228 4.527 0.000 0.000 0.308 101 F C -0.706 175.040 175.800 -0.091 0.000 1.108 101 F CA -1.493 56.441 58.000 -0.110 0.000 0.957 101 F CB 1.349 40.340 39.000 -0.014 0.000 1.309 101 F HN 0.380 nan 8.300 nan 0.000 0.446 102 V N 1.983 122.002 119.914 0.175 0.000 2.479 102 V HA 0.154 4.274 4.120 0.000 0.000 0.281 102 V C 1.059 177.273 176.094 0.200 0.000 1.031 102 V CA 0.769 63.132 62.300 0.104 0.000 1.038 102 V CB 0.765 32.657 31.823 0.115 0.000 0.981 102 V HN 1.081 nan 8.190 nan 0.000 0.478 103 T N 0.933 115.545 114.554 0.097 0.000 3.037 103 T HA 0.486 4.836 4.350 0.000 0.000 0.251 103 T C 0.700 175.464 174.700 0.107 0.000 1.079 103 T CA 0.453 62.632 62.100 0.131 0.000 1.067 103 T CB 0.479 69.384 68.868 0.062 0.000 0.948 103 T HN 1.169 nan 8.240 nan 0.000 0.496 104 G N 0.760 109.617 108.800 0.095 0.000 2.313 104 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 104 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 104 G C -2.315 172.654 174.900 0.116 0.000 1.356 104 G CA -0.839 44.321 45.100 0.099 0.000 0.833 104 G HN 0.552 nan 8.290 nan 0.000 0.552 105 K N -0.752 119.734 120.400 0.143 0.000 2.551 105 K HA 0.650 4.970 4.320 0.000 0.000 0.269 105 K C -1.855 174.902 176.600 0.261 0.000 0.949 105 K CA -1.067 55.328 56.287 0.179 0.000 0.849 105 K CB 2.493 35.075 32.500 0.138 0.000 1.411 105 K HN 0.749 nan 8.250 nan 0.000 0.432 106 H N 0.572 119.720 119.070 0.129 0.000 2.906 106 H HA 0.331 4.887 4.556 0.000 0.000 0.324 106 H C -0.539 174.821 175.328 0.054 0.000 0.973 106 H CA -0.784 55.339 56.048 0.125 0.000 1.321 106 H CB 1.600 31.421 29.762 0.100 0.000 1.535 106 H HN 0.916 nan 8.280 nan 0.000 0.518 107 G N 1.923 110.831 108.800 0.181 0.000 2.572 107 G HA2 0.417 4.377 3.960 0.000 0.000 0.261 107 G HA3 0.417 4.377 3.960 0.000 0.000 0.261 107 G C 0.729 175.524 174.900 -0.175 0.000 1.197 107 G CA 0.400 45.504 45.100 0.008 0.000 0.870 107 G HN 1.043 nan 8.290 nan 0.000 0.548 108 G N -0.825 107.886 108.800 -0.147 0.000 4.794 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.275 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.275 108 G C 1.625 176.371 174.900 -0.257 0.000 1.648 108 G CA 1.479 46.468 45.100 -0.185 0.000 1.154 108 G HN 1.951 nan 8.290 nan 0.000 0.680 109 V N -1.078 118.569 119.914 -0.446 0.000 2.759 109 V HA 0.135 4.255 4.120 0.000 0.000 0.256 109 V C 1.099 176.948 176.094 -0.409 0.000 1.080 109 V CA 1.969 63.975 62.300 -0.491 0.000 1.101 109 V CB -0.993 30.346 31.823 -0.806 0.000 0.698 109 V HN 1.360 nan 8.190 nan 0.000 0.477 110 N N 0.927 119.426 118.700 -0.334 0.000 2.699 110 N HA -0.179 4.561 4.740 0.000 0.000 0.257 110 N C -0.295 175.264 175.510 0.083 0.000 1.077 110 N CA 1.112 54.105 53.050 -0.094 0.000 0.702 110 N CB -2.069 36.400 38.487 -0.031 0.000 0.886 110 N HN 0.907 nan 8.380 nan 0.000 0.549 111 H N -1.334 117.723 119.070 -0.022 0.000 2.499 111 H HA 0.598 5.154 4.556 0.000 0.000 0.340 111 H C 0.047 175.411 175.328 0.060 0.000 1.148 111 H CA -1.087 54.972 56.048 0.019 0.000 1.215 111 H CB 1.688 31.466 29.762 0.026 0.000 1.529 111 H HN -0.083 nan 8.280 nan 0.000 0.510 112 V N 4.407 124.421 119.914 0.165 0.000 2.483 112 V HA 0.247 4.367 4.120 0.000 0.000 0.295 112 V C -0.156 175.987 176.094 0.082 0.000 1.035 112 V CA -0.652 61.717 62.300 0.115 0.000 0.896 112 V CB 1.546 33.417 31.823 0.080 0.000 0.986 112 V HN 0.463 nan 8.190 nan 0.000 0.447 113 L N 4.897 126.165 121.223 0.075 0.000 2.329 113 L HA 0.793 5.133 4.340 0.000 0.000 0.279 113 L C -0.879 175.977 176.870 -0.023 0.000 1.014 113 L CA -0.787 54.076 54.840 0.038 0.000 0.814 113 L CB 1.986 44.085 42.059 0.066 0.000 1.257 113 L HN 0.321 nan 8.230 nan 0.000 0.424 114 V N 0.673 120.534 119.914 -0.087 0.000 2.686 114 V HA 0.268 4.388 4.120 0.000 0.000 0.306 114 V C -1.000 174.881 176.094 -0.356 0.000 1.065 114 V CA -0.684 61.467 62.300 -0.248 0.000 0.894 114 V CB 2.047 33.712 31.823 -0.264 0.000 1.004 114 V HN 0.718 nan 8.190 nan 0.000 0.424 115 H N 3.928 122.569 119.070 -0.714 0.000 2.562 115 H HA 0.696 5.252 4.556 0.000 0.000 0.314 115 H C -1.401 173.400 175.328 -0.880 0.000 1.079 115 H CA -0.154 55.454 56.048 -0.733 0.000 1.349 115 H CB 0.753 29.910 29.762 -1.008 0.000 1.432 115 H HN 0.427 nan 8.280 nan 0.000 0.479 116 F N 1.682 121.107 119.950 -0.874 0.000 2.598 116 F HA 0.289 4.816 4.527 0.000 0.000 0.327 116 F C 0.580 175.945 175.800 -0.725 0.000 1.057 116 F CA -1.037 56.608 58.000 -0.591 0.000 0.957 116 F CB 1.330 40.150 39.000 -0.301 0.000 1.278 116 F HN 0.554 nan 8.300 nan 0.000 0.484 117 E N 0.633 120.782 120.200 -0.085 0.000 2.436 117 E HA -0.063 4.287 4.350 0.000 0.000 0.262 117 E C 0.885 177.480 176.600 -0.008 0.000 1.063 117 E CA 0.215 56.614 56.400 -0.002 0.000 0.944 117 E CB 0.599 30.352 29.700 0.089 0.000 0.950 117 E HN 0.714 nan 8.360 nan 0.000 0.444 118 E N 1.965 122.179 120.200 0.024 0.000 2.097 118 E HA -0.285 4.065 4.350 0.000 0.000 0.196 118 E C 1.099 177.716 176.600 0.029 0.000 1.000 118 E CA 1.702 58.122 56.400 0.033 0.000 0.804 118 E CB 0.216 29.951 29.700 0.058 0.000 0.740 118 E HN 0.441 nan 8.360 nan 0.000 0.454 119 E N -0.098 120.118 120.200 0.026 0.000 2.110 119 E HA -0.152 4.198 4.350 0.000 0.000 0.193 119 E C 2.074 178.670 176.600 -0.006 0.000 0.988 119 E CA 1.084 57.493 56.400 0.015 0.000 0.804 119 E CB -0.214 29.496 29.700 0.017 0.000 0.745 119 E HN 0.138 nan 8.360 nan 0.000 0.458 120 V N 1.028 120.930 119.914 -0.020 0.000 2.407 120 V HA -0.216 3.904 4.120 0.000 0.000 0.248 120 V C 2.148 178.179 176.094 -0.105 0.000 1.055 120 V CA 1.335 63.584 62.300 -0.084 0.000 1.049 120 V CB -0.489 31.262 31.823 -0.119 0.000 0.662 120 V HN 0.277 nan 8.190 nan 0.000 0.455 121 L N 0.515 121.710 121.223 -0.048 0.000 2.079 121 L HA -0.114 4.226 4.340 0.000 0.000 0.210 121 L C 2.578 179.500 176.870 0.087 0.000 1.081 121 L CA 1.720 56.554 54.840 -0.010 0.000 0.752 121 L CB -1.122 40.973 42.059 0.060 0.000 0.896 121 L HN 0.490 nan 8.230 nan 0.000 0.433 122 G N -0.266 108.577 108.800 0.071 0.000 2.471 122 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 122 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 122 G C 1.640 176.548 174.900 0.013 0.000 1.125 122 G CA 0.251 45.383 45.100 0.052 0.000 0.775 122 G HN 0.328 nan 8.290 nan 0.000 0.548 123 K N -0.478 119.908 120.400 -0.024 0.000 2.367 123 K HA 0.273 4.593 4.320 0.000 0.000 0.194 123 K C 0.497 177.056 176.600 -0.068 0.000 1.027 123 K CA -0.281 55.978 56.287 -0.048 0.000 1.075 123 K CB 0.286 32.749 32.500 -0.063 0.000 0.845 123 K HN 0.249 nan 8.250 nan 0.000 0.529 124 L N 1.210 122.385 121.223 -0.080 0.000 2.453 124 L HA 0.249 4.589 4.340 0.000 0.000 0.261 124 L C -0.162 176.674 176.870 -0.056 0.000 1.179 124 L CA -0.451 54.321 54.840 -0.114 0.000 0.813 124 L CB 0.526 42.476 42.059 -0.183 0.000 1.110 124 L HN 0.014 nan 8.230 nan 0.000 0.466 125 M N 1.403 120.961 119.600 -0.069 0.000 2.433 125 M HA 0.396 4.876 4.480 0.000 0.000 0.290 125 M C -1.106 175.162 176.300 -0.054 0.000 1.173 125 M CA -0.476 54.798 55.300 -0.043 0.000 0.905 125 M CB 1.861 34.440 32.600 -0.035 0.000 1.692 125 M HN 0.113 nan 8.290 nan 0.000 0.462 126 V N 4.910 124.797 119.914 -0.044 0.000 2.694 126 V HA 0.394 4.514 4.120 0.000 0.000 0.306 126 V C 1.347 177.414 176.094 -0.045 0.000 1.054 126 V CA 1.886 64.154 62.300 -0.052 0.000 1.161 126 V CB 0.262 32.059 31.823 -0.043 0.000 0.916 126 V HN 1.216 nan 8.190 nan 0.000 0.490 127 G N 3.569 112.340 108.800 -0.049 0.000 2.241 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 127 G C -0.015 174.861 174.900 -0.039 0.000 0.998 127 G CA 0.061 45.138 45.100 -0.039 0.000 0.621 127 G HN 0.694 nan 8.290 nan 0.000 0.519 128 D N 1.739 122.109 120.400 -0.049 0.000 2.472 128 D HA 0.356 4.996 4.640 0.000 0.000 0.237 128 D C 0.922 177.199 176.300 -0.038 0.000 1.141 128 D CA 0.499 54.468 54.000 -0.051 0.000 0.875 128 D CB 0.585 41.339 40.800 -0.077 0.000 1.192 128 D HN 0.436 nan 8.370 nan 0.000 0.450 129 K N 1.704 122.087 120.400 -0.028 0.000 2.270 129 K HA 0.358 4.678 4.320 0.000 0.000 0.276 129 K C -0.170 176.430 176.600 0.001 0.000 1.023 129 K CA -0.375 55.905 56.287 -0.012 0.000 0.955 129 K CB 1.123 33.619 32.500 -0.007 0.000 0.975 129 K HN 0.291 nan 8.250 nan 0.000 0.471 130 I N 3.568 124.149 120.570 0.018 0.000 2.499 130 I HA 0.223 4.393 4.170 0.000 0.000 0.288 130 I C -1.020 175.126 176.117 0.049 0.000 1.048 130 I CA -0.871 60.459 61.300 0.049 0.000 1.062 130 I CB 1.496 39.534 38.000 0.064 0.000 1.238 130 I HN 0.455 nan 8.210 nan 0.000 0.426 131 L N 7.894 129.153 121.223 0.060 0.000 2.313 131 L HA 0.630 4.970 4.340 0.000 0.000 0.283 131 L C -0.870 176.039 176.870 0.065 0.000 1.013 131 L CA -0.018 54.853 54.840 0.053 0.000 0.816 131 L CB 1.162 43.247 42.059 0.044 0.000 1.236 131 L HN 0.394 nan 8.230 nan 0.000 0.419 132 I N 5.000 125.605 120.570 0.060 0.000 2.354 132 I HA 0.334 4.504 4.170 0.000 0.000 0.292 132 I C 0.063 176.220 176.117 0.066 0.000 0.989 132 I CA -0.594 60.746 61.300 0.067 0.000 1.188 132 I CB 1.242 39.282 38.000 0.067 0.000 1.342 132 I HN 0.475 nan 8.210 nan 0.000 0.457 133 K N 6.209 126.653 120.400 0.072 0.000 2.150 133 K HA 0.444 4.764 4.320 0.000 0.000 0.261 133 K C -0.146 176.524 176.600 0.116 0.000 1.127 133 K CA -0.333 55.993 56.287 0.064 0.000 0.989 133 K CB 0.734 33.252 32.500 0.031 0.000 1.475 133 K HN 0.689 nan 8.250 nan 0.000 0.391 134 A N 2.629 125.520 122.820 0.118 0.000 2.450 134 A HA 0.283 4.603 4.320 0.000 0.000 0.255 134 A C -1.098 176.641 177.584 0.259 0.000 1.096 134 A CA -0.040 52.091 52.037 0.156 0.000 0.778 134 A CB 0.049 19.113 19.000 0.107 0.000 1.031 134 A HN 0.758 nan 8.150 nan 0.000 0.494 135 W N 1.551 122.857 121.300 0.010 0.000 3.775 135 W HA 0.501 5.161 4.660 0.000 0.000 0.315 135 W C 0.250 176.764 176.519 -0.009 0.000 1.169 135 W CA 0.039 57.384 57.345 -0.000 0.000 1.266 135 W CB 0.930 30.391 29.460 0.001 0.000 1.269 135 W HN 1.511 nan 8.180 nan 0.000 0.471 136 G N 2.893 111.554 108.800 -0.231 0.000 3.382 136 G HA2 -0.103 3.857 3.960 0.000 0.000 0.214 136 G HA3 -0.103 3.857 3.960 0.000 0.000 0.214 136 G C -0.129 174.639 174.900 -0.220 0.000 1.025 136 G CA -0.641 44.246 45.100 -0.355 0.000 0.869 136 G HN 0.277 nan 8.290 nan 0.000 0.458 137 Q N 0.727 120.465 119.800 -0.103 0.000 2.304 137 Q HA 0.487 4.827 4.340 0.000 0.000 0.260 137 Q C 1.180 177.137 176.000 -0.072 0.000 0.965 137 Q CA 1.038 56.795 55.803 -0.077 0.000 0.898 137 Q CB 1.147 29.868 28.738 -0.029 0.000 1.196 137 Q HN 1.444 nan 8.270 nan 0.000 0.402 138 G N 1.463 110.213 108.800 -0.083 0.000 2.195 138 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 138 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 138 G C -0.179 174.656 174.900 -0.108 0.000 0.990 138 G CA -0.098 44.960 45.100 -0.071 0.000 0.639 138 G HN 0.472 nan 8.290 nan 0.000 0.514 139 L N 1.653 122.772 121.223 -0.172 0.000 2.559 139 L HA 0.563 4.903 4.340 0.000 0.000 0.274 139 L C 0.374 177.130 176.870 -0.189 0.000 1.205 139 L CA 0.582 55.287 54.840 -0.226 0.000 0.907 139 L CB 0.278 42.125 42.059 -0.354 0.000 1.153 139 L HN 0.234 nan 8.230 nan 0.000 0.490 140 K N 5.466 125.775 120.400 -0.152 0.000 2.316 140 K HA 0.499 4.819 4.320 0.000 0.000 0.251 140 K C -1.210 175.331 176.600 -0.098 0.000 0.934 140 K CA -0.738 55.484 56.287 -0.108 0.000 0.802 140 K CB 1.615 34.074 32.500 -0.067 0.000 1.171 140 K HN 0.533 nan 8.250 nan 0.000 0.426 141 L N 5.365 126.554 121.223 -0.056 0.000 2.283 141 L HA 0.180 4.520 4.340 0.000 0.000 0.287 141 L C 1.255 178.119 176.870 -0.010 0.000 1.073 141 L CA -0.242 54.604 54.840 0.010 0.000 0.822 141 L CB 0.292 42.435 42.059 0.139 0.000 1.186 141 L HN 0.622 nan 8.230 nan 0.000 0.436 142 L N 2.056 123.251 121.223 -0.048 0.000 2.141 142 L HA -0.130 4.210 4.340 0.000 0.000 0.209 142 L C 1.393 178.194 176.870 -0.115 0.000 1.094 142 L CA 0.956 55.756 54.840 -0.067 0.000 0.763 142 L CB -0.170 41.853 42.059 -0.061 0.000 0.908 142 L HN 0.699 nan 8.230 nan 0.000 0.437 143 D N -1.562 118.710 120.400 -0.214 0.000 2.355 143 D HA -0.019 4.621 4.640 0.000 0.000 0.218 143 D C 0.534 176.500 176.300 -0.557 0.000 1.004 143 D CA 0.744 54.504 54.000 -0.400 0.000 0.880 143 D CB 0.158 40.644 40.800 -0.524 0.000 0.911 143 D HN 0.415 nan 8.370 nan 0.000 0.528 144 H N 0.277 119.337 119.070 -0.017 0.000 2.379 144 H HA 0.156 4.712 4.556 0.000 0.000 0.229 144 H C -1.589 173.727 175.328 -0.020 0.000 1.423 144 H CA -1.297 54.742 56.048 -0.014 0.000 1.375 144 H CB 1.221 30.976 29.762 -0.010 0.000 1.592 144 H HN 0.010 nan 8.280 nan 0.000 0.507 145 P HA -0.136 nan 4.420 nan 0.000 0.220 145 P C 0.591 177.912 177.300 0.035 0.000 1.144 145 P CA 1.133 64.250 63.100 0.028 0.000 0.800 145 P CB 0.557 32.263 31.700 0.011 0.000 0.772 146 D N -0.877 119.552 120.400 0.048 0.000 2.349 146 D HA 0.096 4.736 4.640 0.000 0.000 0.214 146 D C 0.173 176.481 176.300 0.014 0.000 1.063 146 D CA 0.125 54.145 54.000 0.032 0.000 0.847 146 D CB 0.603 41.422 40.800 0.033 0.000 0.933 146 D HN 0.058 nan 8.370 nan 0.000 0.513 147 V N 1.617 121.545 119.914 0.022 0.000 2.370 147 V HA 0.205 4.325 4.120 0.000 0.000 0.283 147 V C 0.297 176.367 176.094 -0.039 0.000 1.023 147 V CA -0.710 61.580 62.300 -0.017 0.000 0.857 147 V CB 1.944 33.747 31.823 -0.033 0.000 0.985 147 V HN -0.198 nan 8.190 nan 0.000 0.443 148 K N 3.771 124.126 120.400 -0.076 0.000 2.159 148 K HA 0.705 5.025 4.320 0.000 0.000 0.266 148 K C -0.563 175.971 176.600 -0.110 0.000 0.975 148 K CA -0.546 55.675 56.287 -0.111 0.000 0.865 148 K CB 2.177 34.573 32.500 -0.174 0.000 1.087 148 K HN 0.600 nan 8.250 nan 0.000 0.446 149 V N 0.707 120.533 119.914 -0.147 0.000 2.815 149 V HA 0.792 4.912 4.120 0.000 0.000 0.314 149 V C -0.504 175.475 176.094 -0.192 0.000 1.064 149 V CA -0.900 61.286 62.300 -0.190 0.000 0.952 149 V CB 1.429 33.038 31.823 -0.358 0.000 1.020 149 V HN 0.996 nan 8.190 nan 0.000 0.439 150 M N 1.273 120.774 119.600 -0.165 0.000 2.956 150 M HA 0.576 5.056 4.480 0.000 0.000 0.272 150 M C -0.443 175.805 176.300 -0.085 0.000 1.132 150 M CA -0.605 54.618 55.300 -0.127 0.000 0.805 150 M CB 1.680 34.222 32.600 -0.096 0.000 1.639 150 M HN 0.630 nan 8.290 nan 0.000 0.520 151 N N -0.247 118.415 118.700 -0.062 0.000 2.713 151 N HA -0.172 4.568 4.740 0.000 0.000 0.251 151 N C -1.046 174.456 175.510 -0.014 0.000 1.117 151 N CA 1.510 54.549 53.050 -0.019 0.000 0.770 151 N CB -1.271 37.223 38.487 0.013 0.000 1.137 151 N HN 0.745 nan 8.380 nan 0.000 0.566 152 I N 0.453 120.984 120.570 -0.064 0.000 2.534 152 I HA 0.191 4.361 4.170 0.000 0.000 0.288 152 I C -0.366 175.673 176.117 -0.130 0.000 1.077 152 I CA -0.907 60.366 61.300 -0.044 0.000 1.051 152 I CB 1.542 39.555 38.000 0.022 0.000 1.234 152 I HN -0.023 nan 8.210 nan 0.000 0.425 153 D N 8.720 129.073 120.400 -0.078 0.000 2.533 153 D HA 0.029 4.669 4.640 0.000 0.000 0.236 153 D C -1.819 174.331 176.300 -0.250 0.000 1.137 153 D CA -0.816 53.096 54.000 -0.148 0.000 0.867 153 D CB 1.807 42.623 40.800 0.028 0.000 1.170 153 D HN 0.326 nan 8.370 nan 0.000 0.474 154 P HA -0.096 nan 4.420 nan 0.000 0.218 154 P C 0.555 177.771 177.300 -0.141 0.000 1.149 154 P CA 0.789 63.623 63.100 -0.443 0.000 0.817 154 P CB 0.330 31.564 31.700 -0.777 0.000 0.785 155 D N -1.076 119.288 120.400 -0.060 0.000 2.149 155 D HA -0.086 4.554 4.640 0.000 0.000 0.201 155 D C 1.815 178.118 176.300 0.006 0.000 0.972 155 D CA 0.718 54.745 54.000 0.044 0.000 0.835 155 D CB -0.744 40.141 40.800 0.141 0.000 0.966 155 D HN 0.079 nan 8.370 nan 0.000 0.476 156 L N 0.020 121.243 121.223 0.000 0.000 2.093 156 L HA -0.050 4.290 4.340 0.000 0.000 0.208 156 L C 2.007 178.852 176.870 -0.042 0.000 1.085 156 L CA 1.185 56.002 54.840 -0.038 0.000 0.755 156 L CB -0.634 41.416 42.059 -0.014 0.000 0.904 156 L HN -0.093 nan 8.230 nan 0.000 0.435 157 F N 0.882 120.750 119.950 -0.138 0.000 2.126 157 F HA -0.232 4.295 4.527 0.000 0.000 0.299 157 F C 2.284 178.016 175.800 -0.112 0.000 1.096 157 F CA 2.003 59.927 58.000 -0.127 0.000 1.255 157 F CB -0.217 38.702 39.000 -0.134 0.000 0.997 157 F HN 0.231 nan 8.300 nan 0.000 0.479 158 E N -0.282 119.911 120.200 -0.010 0.000 2.409 158 E HA -0.159 4.191 4.350 0.000 0.000 0.198 158 E C 1.389 177.925 176.600 -0.106 0.000 1.024 158 E CA 0.739 57.125 56.400 -0.023 0.000 0.861 158 E CB -0.070 29.639 29.700 0.015 0.000 0.788 158 E HN 0.465 nan 8.360 nan 0.000 0.521 159 K N 0.083 120.330 120.400 -0.255 0.000 2.372 159 K HA 0.166 4.486 4.320 0.000 0.000 0.200 159 K C 1.047 177.230 176.600 -0.696 0.000 1.022 159 K CA -0.076 55.956 56.287 -0.425 0.000 1.125 159 K CB 0.577 32.768 32.500 -0.514 0.000 0.855 159 K HN 0.087 nan 8.250 nan 0.000 0.524 160 L N 0.141 121.051 121.223 -0.522 0.000 2.591 160 L HA 0.122 4.462 4.340 0.000 0.000 0.228 160 L C 0.928 177.639 176.870 -0.265 0.000 1.133 160 L CA 0.265 54.844 54.840 -0.435 0.000 0.880 160 L CB -0.085 41.765 42.059 -0.348 0.000 1.033 160 L HN 0.439 nan 8.230 nan 0.000 0.450 161 G N 1.069 109.723 108.800 -0.242 0.000 2.143 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 161 G C 0.170 174.985 174.900 -0.142 0.000 0.991 161 G CA -0.147 44.866 45.100 -0.145 0.000 0.689 161 G HN 0.302 nan 8.290 nan 0.000 0.522 162 I N 0.768 121.205 120.570 -0.222 0.000 2.474 162 I HA 0.427 4.597 4.170 0.000 0.000 0.287 162 I C 0.639 176.675 176.117 -0.135 0.000 1.048 162 I CA 0.140 61.324 61.300 -0.194 0.000 1.383 162 I CB 1.062 38.852 38.000 -0.349 0.000 1.412 162 I HN 0.243 nan 8.210 nan 0.000 0.531 163 Q N 5.178 124.948 119.800 -0.049 0.000 2.389 163 Q HA 0.442 4.782 4.340 0.000 0.000 0.277 163 Q C -1.178 174.837 176.000 0.024 0.000 1.082 163 Q CA -0.914 54.867 55.803 -0.038 0.000 0.810 163 Q CB 2.847 31.583 28.738 -0.004 0.000 1.374 163 Q HN 0.521 nan 8.270 nan 0.000 0.422 164 E N 1.908 122.092 120.200 -0.026 0.000 2.175 164 E HA 0.408 4.758 4.350 0.000 0.000 0.278 164 E C -1.425 175.195 176.600 0.032 0.000 0.969 164 E CA -0.487 55.946 56.400 0.055 0.000 0.796 164 E CB 1.120 30.892 29.700 0.119 0.000 1.104 164 E HN 0.401 nan 8.360 nan 0.000 0.395 165 K N 3.834 124.327 120.400 0.155 0.000 2.656 165 K HA 0.198 4.518 4.320 0.000 0.000 0.253 165 K C -1.049 175.666 176.600 0.190 0.000 1.002 165 K CA -0.502 55.883 56.287 0.163 0.000 0.880 165 K CB 0.627 33.174 32.500 0.079 0.000 1.232 165 K HN 0.619 nan 8.250 nan 0.000 0.456 166 N N 2.479 121.279 118.700 0.165 0.000 2.776 166 N HA -0.173 4.567 4.740 0.000 0.000 0.249 166 N C 0.371 175.955 175.510 0.123 0.000 1.111 166 N CA 1.538 54.685 53.050 0.161 0.000 0.711 166 N CB -1.290 37.296 38.487 0.166 0.000 1.065 166 N HN 1.103 nan 8.380 nan 0.000 0.556 167 G N -1.038 107.838 108.800 0.127 0.000 2.168 167 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 167 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 167 G C -0.027 174.973 174.900 0.168 0.000 0.997 167 G CA 1.115 46.326 45.100 0.184 0.000 0.708 167 G HN 0.545 nan 8.290 nan 0.000 0.520 168 K N -0.527 119.939 120.400 0.110 0.000 2.259 168 K HA 0.697 5.017 4.320 0.000 0.000 0.249 168 K C -0.197 176.391 176.600 -0.019 0.000 0.942 168 K CA -0.955 55.331 56.287 -0.002 0.000 0.816 168 K CB 1.977 34.463 32.500 -0.022 0.000 1.155 168 K HN 0.154 nan 8.250 nan 0.000 0.428 169 I N 2.745 123.222 120.570 -0.154 0.000 2.339 169 I HA 0.205 4.375 4.170 0.000 0.000 0.290 169 I C -0.012 176.022 176.117 -0.139 0.000 0.994 169 I CA -0.652 60.581 61.300 -0.111 0.000 1.191 169 I CB 0.907 38.789 38.000 -0.196 0.000 1.343 169 I HN 0.350 nan 8.210 nan 0.000 0.458 170 H N 5.748 124.780 119.070 -0.062 0.000 2.488 170 H HA 0.518 5.074 4.556 0.000 0.000 0.322 170 H C -0.893 174.397 175.328 -0.064 0.000 1.078 170 H CA -0.607 55.413 56.048 -0.047 0.000 1.260 170 H CB 2.238 31.985 29.762 -0.026 0.000 1.425 170 H HN 0.234 nan 8.280 nan 0.000 0.471 171 V N 5.871 125.792 119.914 0.013 0.000 2.525 171 V HA 0.200 4.320 4.120 0.000 0.000 0.299 171 V C -2.345 173.744 176.094 -0.008 0.000 1.034 171 V CA -1.932 60.355 62.300 -0.021 0.000 0.863 171 V CB 1.992 33.789 31.823 -0.043 0.000 0.999 171 V HN 0.635 nan 8.190 nan 0.000 0.423 172 P HA 0.339 nan 4.420 nan 0.000 0.276 172 P C -0.842 176.458 177.300 0.001 0.000 1.235 172 P CA 0.033 63.134 63.100 0.002 0.000 0.772 172 P CB 1.001 32.705 31.700 0.007 0.000 0.871 173 V N 1.198 121.112 119.914 0.001 0.000 2.971 173 V HA 0.385 4.505 4.120 0.000 0.000 0.309 173 V C 0.919 177.012 176.094 -0.002 0.000 1.130 173 V CA -0.704 61.595 62.300 -0.002 0.000 0.964 173 V CB 1.687 33.503 31.823 -0.012 0.000 1.029 173 V HN 0.324 nan 8.190 nan 0.000 0.427 174 V N -0.364 119.549 119.914 -0.002 0.000 2.951 174 V HA 0.708 4.828 4.120 0.000 0.000 0.255 174 V C 0.825 176.911 176.094 -0.013 0.000 1.088 174 V CA 1.262 63.559 62.300 -0.005 0.000 1.109 174 V CB -0.428 31.394 31.823 -0.002 0.000 0.724 174 V HN 2.028 nan 8.190 nan 0.000 0.471 175 A N -0.324 122.484 122.820 -0.019 0.000 2.606 175 A HA 0.754 5.074 4.320 0.000 0.000 0.293 175 A C -0.993 176.569 177.584 -0.037 0.000 1.082 175 A CA -0.979 51.041 52.037 -0.028 0.000 0.685 175 A CB 1.431 20.412 19.000 -0.031 0.000 1.284 175 A HN 0.308 nan 8.150 nan 0.000 0.408 176 K N 1.422 121.796 120.400 -0.043 0.000 2.394 176 K HA 0.604 4.924 4.320 0.000 0.000 0.260 176 K C -1.343 175.212 176.600 -0.074 0.000 0.967 176 K CA -0.111 56.145 56.287 -0.053 0.000 0.855 176 K CB 1.816 34.291 32.500 -0.042 0.000 1.101 176 K HN 0.570 nan 8.250 nan 0.000 0.433 177 I N 5.051 125.560 120.570 -0.102 0.000 2.336 177 I HA 0.273 4.443 4.170 0.000 0.000 0.292 177 I C -2.183 173.821 176.117 -0.189 0.000 0.991 177 I CA -2.543 58.670 61.300 -0.145 0.000 1.227 177 I CB 1.452 39.357 38.000 -0.159 0.000 1.366 177 I HN 0.276 nan 8.210 nan 0.000 0.466 178 P HA 0.117 nan 4.420 nan 0.000 0.274 178 P C 0.424 177.524 177.300 -0.333 0.000 1.237 178 P CA -0.264 62.673 63.100 -0.271 0.000 0.793 178 P CB 0.927 32.393 31.700 -0.390 0.000 0.977 179 A N 2.297 125.011 122.820 -0.177 0.000 1.917 179 A HA -0.254 4.066 4.320 0.000 0.000 0.219 179 A C 1.877 179.413 177.584 -0.079 0.000 1.182 179 A CA 1.957 53.901 52.037 -0.156 0.000 0.633 179 A CB -1.876 17.312 19.000 0.313 0.000 0.819 179 A HN 0.806 nan 8.150 nan 0.000 0.448 180 H N -2.605 116.475 119.070 0.016 0.000 2.546 180 H HA 0.107 4.663 4.556 0.000 0.000 0.277 180 H C 1.167 176.496 175.328 0.001 0.000 1.004 180 H CA 1.063 57.121 56.048 0.017 0.000 1.231 180 H CB -0.356 29.406 29.762 0.000 0.000 1.382 180 H HN 0.357 nan 8.280 nan 0.000 0.580 181 M N 0.778 120.199 119.600 -0.298 0.000 2.495 181 M HA 0.174 4.654 4.480 0.000 0.000 0.237 181 M C 0.084 176.314 176.300 -0.116 0.000 1.131 181 M CA 0.105 55.303 55.300 -0.170 0.000 1.032 181 M CB -0.034 32.416 32.600 -0.250 0.000 1.513 181 M HN 0.154 nan 8.290 nan 0.000 0.488 182 M N -0.444 119.098 119.600 -0.097 0.000 2.277 182 M HA 0.496 4.976 4.480 0.000 0.000 0.350 182 M C 0.977 177.330 176.300 0.088 0.000 1.180 182 M CA -0.121 55.149 55.300 -0.051 0.000 1.103 182 M CB 0.876 33.469 32.600 -0.010 0.000 1.577 182 M HN 0.177 nan 8.290 nan 0.000 0.459 183 G N 0.581 109.425 108.800 0.073 0.000 3.324 183 G HA2 0.200 4.160 3.960 0.000 0.000 0.188 183 G HA3 0.200 4.160 3.960 0.000 0.000 0.188 183 G C -0.585 174.377 174.900 0.103 0.000 1.384 183 G CA -0.253 44.892 45.100 0.075 0.000 0.841 183 G HN 0.608 nan 8.290 nan 0.000 0.758 184 S N 0.303 115.982 115.700 -0.035 0.000 2.593 184 S HA 0.389 4.859 4.470 0.000 0.000 0.300 184 S C 1.370 176.059 174.600 0.149 0.000 1.267 184 S CA 1.669 59.839 58.200 -0.049 0.000 1.065 184 S CB -0.068 62.910 63.200 -0.370 0.000 0.807 184 S HN 2.199 nan 8.310 nan 0.000 0.499 185 G N 4.172 113.056 108.800 0.141 0.000 2.278 185 G HA2 -0.202 3.758 3.960 0.000 0.000 0.210 185 G HA3 -0.202 3.758 3.960 0.000 0.000 0.210 185 G C 0.234 175.160 174.900 0.043 0.000 1.000 185 G CA -0.169 45.024 45.100 0.154 0.000 0.635 185 G HN 0.781 nan 8.290 nan 0.000 0.495 186 I N 1.843 122.462 120.570 0.083 0.000 2.826 186 I HA 0.279 4.449 4.170 0.000 0.000 0.295 186 I C 1.770 177.856 176.117 -0.051 0.000 1.213 186 I CA 2.183 63.458 61.300 -0.042 0.000 1.436 186 I CB 0.364 38.407 38.000 0.071 0.000 1.348 186 I HN 1.163 nan 8.210 nan 0.000 0.570 187 G N 4.006 112.746 108.800 -0.101 0.000 2.195 187 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 187 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 187 G C 0.440 175.312 174.900 -0.048 0.000 0.990 187 G CA -0.129 44.936 45.100 -0.058 0.000 0.639 187 G HN 1.032 nan 8.290 nan 0.000 0.514 188 A N 0.463 123.247 122.820 -0.059 0.000 2.520 188 A HA 0.641 4.961 4.320 0.000 0.000 0.235 188 A C 1.740 179.303 177.584 -0.034 0.000 1.065 188 A CA 1.524 53.541 52.037 -0.034 0.000 0.764 188 A CB 0.397 19.380 19.000 -0.027 0.000 1.002 188 A HN 1.243 nan 8.150 nan 0.000 0.502 189 S N 0.048 115.741 115.700 -0.013 0.000 2.382 189 S HA -0.033 4.437 4.470 0.000 0.000 0.228 189 S C 0.972 175.577 174.600 0.007 0.000 1.027 189 S CA 1.665 59.864 58.200 -0.002 0.000 0.991 189 S CB -0.221 62.981 63.200 0.004 0.000 0.823 189 S HN 1.159 nan 8.310 nan 0.000 0.469 190 S N -0.669 115.031 115.700 0.001 0.000 2.619 190 S HA 0.405 4.875 4.470 0.000 0.000 0.280 190 S C 0.643 175.234 174.600 -0.016 0.000 1.150 190 S CA -0.145 58.059 58.200 0.005 0.000 0.978 190 S CB 1.638 64.850 63.200 0.020 0.000 1.041 190 S HN 0.365 nan 8.310 nan 0.000 0.485 191 S N 3.557 119.233 115.700 -0.041 0.000 2.500 191 S HA -0.016 4.454 4.470 0.000 0.000 0.239 191 S C 1.667 176.261 174.600 -0.010 0.000 0.989 191 S CA 0.710 58.885 58.200 -0.041 0.000 0.951 191 S CB -0.354 62.804 63.200 -0.070 0.000 0.759 191 S HN 0.951 nan 8.310 nan 0.000 0.523 192 A N 1.476 124.290 122.820 -0.011 0.000 2.167 192 A HA 0.226 4.546 4.320 0.000 0.000 0.214 192 A C 1.939 179.536 177.584 0.021 0.000 1.151 192 A CA 0.845 52.882 52.037 -0.001 0.000 0.735 192 A CB -0.341 18.655 19.000 -0.006 0.000 0.802 192 A HN 0.794 nan 8.150 nan 0.000 0.467 193 S N -2.743 112.974 115.700 0.029 0.000 2.937 193 S HA 0.403 4.873 4.470 0.000 0.000 0.252 193 S C 0.081 174.715 174.600 0.058 0.000 1.022 193 S CA 0.332 58.556 58.200 0.041 0.000 1.079 193 S CB -0.023 63.196 63.200 0.031 0.000 1.035 193 S HN 0.332 nan 8.310 nan 0.000 0.594 194 T N 2.106 116.704 114.554 0.074 0.000 2.802 194 T HA 0.453 4.803 4.350 0.000 0.000 0.311 194 T C -2.289 172.505 174.700 0.158 0.000 1.405 194 T CA -0.549 61.620 62.100 0.114 0.000 1.016 194 T CB 1.614 70.540 68.868 0.097 0.000 1.352 194 T HN 0.335 nan 8.240 nan 0.000 0.498 195 D N 0.887 121.422 120.400 0.226 0.000 2.437 195 D HA 0.506 5.146 4.640 0.000 0.000 0.259 195 D C -0.490 176.029 176.300 0.364 0.000 1.118 195 D CA -0.373 53.785 54.000 0.263 0.000 1.017 195 D CB 0.856 41.795 40.800 0.232 0.000 1.120 195 D HN 0.782 nan 8.370 nan 0.000 0.541 196 Y N -2.949 117.404 120.300 0.088 0.000 2.625 196 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 196 Y C -1.666 174.258 175.900 0.040 0.000 1.123 196 Y CA -1.340 56.812 58.100 0.087 0.000 1.046 196 Y CB 1.463 39.972 38.460 0.081 0.000 1.299 196 Y HN 0.019 nan 8.280 nan 0.000 0.464 197 D N 2.374 122.769 120.400 -0.007 0.000 2.198 197 D HA 0.360 5.000 4.640 0.000 0.000 0.245 197 D C -0.471 175.708 176.300 -0.201 0.000 1.079 197 D CA -0.072 53.869 54.000 -0.098 0.000 0.854 197 D CB 1.843 42.651 40.800 0.014 0.000 1.148 197 D HN 0.569 nan 8.370 nan 0.000 0.456 198 I N 2.544 122.986 120.570 -0.213 0.000 2.421 198 I HA 0.032 4.202 4.170 0.000 0.000 0.291 198 I C 1.170 177.245 176.117 -0.071 0.000 1.089 198 I CA -0.120 61.085 61.300 -0.158 0.000 1.354 198 I CB 0.350 38.271 38.000 -0.132 0.000 1.413 198 I HN 0.288 nan 8.210 nan 0.000 0.513 199 M N 5.451 125.026 119.600 -0.041 0.000 3.057 199 M HA 0.516 4.996 4.480 0.000 0.000 0.246 199 M C 0.109 176.435 176.300 0.043 0.000 1.289 199 M CA -0.177 55.129 55.300 0.011 0.000 1.161 199 M CB 0.026 32.636 32.600 0.016 0.000 1.302 199 M HN 0.450 nan 8.290 nan 0.000 0.483 200 A N 0.488 123.346 122.820 0.062 0.000 2.276 200 A HA 0.479 4.799 4.320 0.000 0.000 0.300 200 A C 1.018 178.713 177.584 0.185 0.000 1.235 200 A CA -0.521 51.571 52.037 0.090 0.000 0.867 200 A CB 0.866 19.905 19.000 0.066 0.000 1.137 200 A HN 0.576 nan 8.150 nan 0.000 0.527 201 S N 2.514 118.290 115.700 0.128 0.000 2.423 201 S HA -0.026 4.444 4.470 0.000 0.000 0.231 201 S C 0.676 175.370 174.600 0.158 0.000 1.014 201 S CA 0.937 59.231 58.200 0.157 0.000 0.965 201 S CB -0.372 62.877 63.200 0.082 0.000 0.785 201 S HN 0.788 nan 8.310 nan 0.000 0.495 202 N N -0.387 118.281 118.700 -0.053 0.000 2.277 202 N HA 0.312 5.052 4.740 0.000 0.000 0.286 202 N C -2.557 172.625 175.510 -0.546 0.000 1.140 202 N CA -1.368 51.462 53.050 -0.366 0.000 0.799 202 N CB 1.989 40.359 38.487 -0.196 0.000 1.596 202 N HN -0.082 nan 8.380 nan 0.000 0.473 203 P HA -0.104 nan 4.420 nan 0.000 0.218 203 P C 0.503 177.648 177.300 -0.260 0.000 1.148 203 P CA 1.469 64.236 63.100 -0.555 0.000 0.822 203 P CB 0.585 31.994 31.700 -0.485 0.000 0.784 204 E N 0.082 120.147 120.200 -0.224 0.000 2.153 204 E HA -0.152 4.198 4.350 0.000 0.000 0.194 204 E C 1.682 178.225 176.600 -0.095 0.000 0.988 204 E CA 0.991 57.312 56.400 -0.132 0.000 0.811 204 E CB -0.820 28.812 29.700 -0.112 0.000 0.746 204 E HN 0.283 nan 8.360 nan 0.000 0.466 205 D N 0.150 120.491 120.400 -0.098 0.000 2.265 205 D HA -0.130 4.510 4.640 0.000 0.000 0.208 205 D C 1.246 177.519 176.300 -0.045 0.000 0.977 205 D CA 0.889 54.858 54.000 -0.052 0.000 0.871 205 D CB 0.095 40.873 40.800 -0.036 0.000 0.925 205 D HN 0.274 nan 8.370 nan 0.000 0.485 206 L N -0.932 120.250 121.223 -0.068 0.000 2.640 206 L HA 0.269 4.609 4.340 0.000 0.000 0.230 206 L C 1.237 178.075 176.870 -0.053 0.000 1.123 206 L CA 0.039 54.843 54.840 -0.060 0.000 0.900 206 L CB 0.228 42.250 42.059 -0.061 0.000 1.146 206 L HN -0.036 nan 8.230 nan 0.000 0.484 207 G N 1.447 110.215 108.800 -0.053 0.000 2.198 207 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 207 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 207 G C 0.004 174.876 174.900 -0.047 0.000 1.042 207 G CA 0.288 45.362 45.100 -0.044 0.000 0.791 207 G HN 0.267 nan 8.290 nan 0.000 0.502 208 V N -4.374 115.504 119.914 -0.061 0.000 3.040 208 V HA 0.931 5.051 4.120 0.000 0.000 0.312 208 V C 1.049 177.099 176.094 -0.074 0.000 1.115 208 V CA -0.169 62.098 62.300 -0.056 0.000 0.998 208 V CB 1.218 33.014 31.823 -0.046 0.000 1.042 208 V HN 1.227 nan 8.190 nan 0.000 0.433 209 A N 0.753 123.537 122.820 -0.060 0.000 2.014 209 A HA 0.211 4.531 4.320 0.000 0.000 0.218 209 A C 0.703 178.241 177.584 -0.077 0.000 1.163 209 A CA 1.861 53.858 52.037 -0.067 0.000 0.652 209 A CB -0.449 18.523 19.000 -0.047 0.000 0.808 209 A HN 1.033 nan 8.150 nan 0.000 0.449 210 D N -2.822 117.545 120.400 -0.055 0.000 2.609 210 D HA 0.548 5.188 4.640 0.000 0.000 0.239 210 D C -1.792 174.519 176.300 0.017 0.000 1.229 210 D CA -0.361 53.624 54.000 -0.024 0.000 0.808 210 D CB 1.538 42.338 40.800 0.001 0.000 1.448 210 D HN 0.018 nan 8.370 nan 0.000 0.433 211 L N 1.413 122.701 121.223 0.108 0.000 2.410 211 L HA 0.572 4.912 4.340 0.000 0.000 0.270 211 L C -1.124 175.831 176.870 0.141 0.000 0.983 211 L CA -0.336 54.582 54.840 0.131 0.000 0.822 211 L CB 1.651 43.832 42.059 0.202 0.000 1.285 211 L HN 0.313 nan 8.230 nan 0.000 0.409 212 K N 4.448 124.896 120.400 0.080 0.000 2.156 212 K HA 0.591 4.911 4.320 0.000 0.000 0.254 212 K C -1.020 175.609 176.600 0.048 0.000 0.950 212 K CA -0.734 55.598 56.287 0.074 0.000 0.849 212 K CB 1.632 34.165 32.500 0.055 0.000 1.100 212 K HN 0.533 nan 8.250 nan 0.000 0.434 213 L N 2.035 123.292 121.223 0.057 0.000 2.559 213 L HA -0.020 4.320 4.340 0.000 0.000 0.274 213 L C 1.295 178.183 176.870 0.031 0.000 1.205 213 L CA 0.942 55.802 54.840 0.033 0.000 0.907 213 L CB -0.199 41.889 42.059 0.048 0.000 1.153 213 L HN 1.121 nan 8.230 nan 0.000 0.490 214 G N 1.652 110.467 108.800 0.024 0.000 2.194 214 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 214 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 214 G C 0.121 175.040 174.900 0.031 0.000 0.987 214 G CA -0.316 44.806 45.100 0.036 0.000 0.635 214 G HN 0.594 nan 8.290 nan 0.000 0.520 215 D N 0.469 120.881 120.400 0.020 0.000 2.399 215 D HA 0.443 5.083 4.640 0.000 0.000 0.241 215 D C 0.945 177.255 176.300 0.018 0.000 1.133 215 D CA 0.260 54.271 54.000 0.018 0.000 0.890 215 D CB 0.709 41.517 40.800 0.013 0.000 1.201 215 D HN 0.360 nan 8.370 nan 0.000 0.432 216 I N 1.909 122.493 120.570 0.023 0.000 2.336 216 I HA 0.257 4.427 4.170 0.000 0.000 0.292 216 I C 0.135 176.254 176.117 0.002 0.000 0.991 216 I CA -0.764 60.548 61.300 0.020 0.000 1.227 216 I CB 1.240 39.260 38.000 0.034 0.000 1.366 216 I HN 0.050 nan 8.210 nan 0.000 0.466 217 V N 2.841 122.750 119.914 -0.009 0.000 3.040 217 V HA 0.934 5.054 4.120 0.000 0.000 0.312 217 V C -0.263 175.815 176.094 -0.027 0.000 1.115 217 V CA -0.794 61.492 62.300 -0.025 0.000 0.998 217 V CB 1.704 33.502 31.823 -0.043 0.000 1.042 217 V HN 0.750 nan 8.190 nan 0.000 0.433 218 A N 3.309 126.107 122.820 -0.035 0.000 2.306 218 A HA 0.892 5.212 4.320 0.000 0.000 0.314 218 A C -0.460 177.088 177.584 -0.059 0.000 1.164 218 A CA -0.717 51.298 52.037 -0.038 0.000 0.822 218 A CB 0.590 19.567 19.000 -0.037 0.000 1.130 218 A HN 0.917 nan 8.150 nan 0.000 0.496 219 I N 2.135 122.673 120.570 -0.053 0.000 2.355 219 I HA 0.187 4.357 4.170 0.000 0.000 0.288 219 I C -0.102 175.972 176.117 -0.072 0.000 0.999 219 I CA -0.166 61.078 61.300 -0.093 0.000 1.163 219 I CB 1.627 39.579 38.000 -0.080 0.000 1.316 219 I HN 0.712 nan 8.210 nan 0.000 0.454 220 Q N 5.408 125.150 119.800 -0.097 0.000 2.288 220 Q HA 0.154 4.494 4.340 0.000 0.000 0.254 220 Q C -0.368 175.610 176.000 -0.038 0.000 0.932 220 Q CA -0.267 55.503 55.803 -0.055 0.000 0.902 220 Q CB 0.817 29.528 28.738 -0.045 0.000 1.203 220 Q HN 0.535 nan 8.270 nan 0.000 0.415 221 D N 0.707 121.094 120.400 -0.023 0.000 3.041 221 D HA -0.180 4.460 4.640 0.000 0.000 0.220 221 D C -0.731 175.609 176.300 0.067 0.000 1.157 221 D CA 1.131 55.087 54.000 -0.075 0.000 0.876 221 D CB -1.220 39.525 40.800 -0.092 0.000 1.107 221 D HN 0.629 nan 8.370 nan 0.000 0.422 222 H N 0.084 119.131 119.070 -0.039 0.000 2.495 222 H HA 0.389 4.945 4.556 0.000 0.000 0.348 222 H C -0.476 174.845 175.328 -0.012 0.000 1.113 222 H CA -0.831 55.225 56.048 0.013 0.000 1.195 222 H CB 1.838 31.678 29.762 0.131 0.000 1.521 222 H HN -0.102 nan 8.280 nan 0.000 0.509 223 D N 1.392 121.806 120.400 0.023 0.000 2.193 223 D HA 0.119 4.759 4.640 0.000 0.000 0.244 223 D C -0.091 176.182 176.300 -0.045 0.000 1.064 223 D CA -0.421 53.570 54.000 -0.016 0.000 0.845 223 D CB 0.875 41.653 40.800 -0.036 0.000 1.148 223 D HN 0.460 nan 8.370 nan 0.000 0.464 224 N N 2.300 120.969 118.700 -0.051 0.000 2.433 224 N HA 0.057 4.797 4.740 0.000 0.000 0.270 224 N C 0.348 175.763 175.510 -0.158 0.000 1.354 224 N CA -0.056 52.941 53.050 -0.088 0.000 0.889 224 N CB 0.960 39.430 38.487 -0.028 0.000 1.285 224 N HN 0.219 nan 8.380 nan 0.000 0.503 225 S N -0.132 115.441 115.700 -0.212 0.000 2.383 225 S HA -0.018 4.452 4.470 0.000 0.000 0.227 225 S C 0.753 174.798 174.600 -0.925 0.000 1.026 225 S CA 1.361 59.263 58.200 -0.496 0.000 0.981 225 S CB 0.181 63.129 63.200 -0.420 0.000 0.818 225 S HN 0.425 nan 8.310 nan 0.000 0.472 226 Y N -0.015 120.258 120.300 -0.045 0.000 3.131 226 Y HA 0.472 5.022 4.550 0.000 0.000 0.163 226 Y C 1.645 177.511 175.900 -0.057 0.000 0.886 226 Y CA -0.410 57.663 58.100 -0.044 0.000 1.800 226 Y CB -0.858 37.579 38.460 -0.038 0.000 1.321 226 Y HN 0.184 nan 8.280 nan 0.000 0.387 227 G N 0.759 109.618 108.800 0.099 0.000 2.616 227 G HA2 0.428 4.388 3.960 0.000 0.000 0.268 227 G HA3 0.428 4.388 3.960 0.000 0.000 0.268 227 G C -0.991 173.852 174.900 -0.095 0.000 1.213 227 G CA -0.288 44.808 45.100 -0.007 0.000 0.926 227 G HN 0.027 nan 8.290 nan 0.000 0.523 228 V N 0.349 120.161 119.914 -0.171 0.000 2.509 228 V HA 0.587 4.707 4.120 0.000 0.000 0.284 228 V C 1.179 177.030 176.094 -0.405 0.000 1.047 228 V CA 0.910 63.001 62.300 -0.349 0.000 0.952 228 V CB 0.725 32.273 31.823 -0.458 0.000 0.988 228 V HN 1.770 nan 8.190 nan 0.000 0.469 229 G N 3.612 112.114 108.800 -0.497 0.000 2.171 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.238 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.238 229 G C 0.031 174.596 174.900 -0.559 0.000 1.039 229 G CA 0.277 45.049 45.100 -0.547 0.000 0.759 229 G HN 0.884 nan 8.290 nan 0.000 0.501 230 K N 0.401 120.592 120.400 -0.349 0.000 2.378 230 K HA 0.410 4.730 4.320 0.000 0.000 0.288 230 K C 0.363 176.836 176.600 -0.212 0.000 1.057 230 K CA -0.815 55.352 56.287 -0.201 0.000 0.971 230 K CB -0.111 32.334 32.500 -0.092 0.000 0.975 230 K HN 0.353 nan 8.250 nan 0.000 0.475 231 Y N 4.643 124.828 120.300 -0.191 0.000 2.526 231 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 231 Y C -0.275 175.643 175.900 0.030 0.000 1.156 231 Y CA 0.362 58.470 58.100 0.013 0.000 1.419 231 Y CB 0.505 39.013 38.460 0.079 0.000 1.250 231 Y HN 0.705 nan 8.280 nan 0.000 0.540 232 R N 5.461 125.534 120.500 -0.712 0.000 2.523 232 R HA 0.239 4.579 4.340 0.000 0.000 0.278 232 R C -1.668 174.270 176.300 -0.605 0.000 1.150 232 R CA -1.009 54.784 56.100 -0.510 0.000 0.987 232 R CB 0.870 31.054 30.300 -0.193 0.000 1.232 232 R HN 0.667 nan 8.270 nan 0.000 0.424 233 K N 2.529 122.635 120.400 -0.490 0.000 2.416 233 K HA 0.259 4.579 4.320 0.000 0.000 0.283 233 K C 0.851 177.367 176.600 -0.140 0.000 1.037 233 K CA 1.733 57.863 56.287 -0.261 0.000 0.995 233 K CB 0.616 33.093 32.500 -0.039 0.000 0.938 233 K HN 0.759 nan 8.250 nan 0.000 0.475 234 G N 2.082 110.818 108.800 -0.107 0.000 2.199 234 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 234 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 234 G C 0.266 175.124 174.900 -0.070 0.000 0.982 234 G CA 0.060 45.119 45.100 -0.069 0.000 0.632 234 G HN 0.964 nan 8.290 nan 0.000 0.529 235 A N -0.697 122.066 122.820 -0.094 0.000 2.366 235 A HA 0.797 5.117 4.320 0.000 0.000 0.249 235 A C 0.311 177.870 177.584 -0.042 0.000 1.084 235 A CA 0.611 52.610 52.037 -0.063 0.000 0.794 235 A CB 1.495 20.456 19.000 -0.065 0.000 1.034 235 A HN 1.691 nan 8.150 nan 0.000 0.491 236 V N 0.636 120.536 119.914 -0.024 0.000 3.049 236 V HA 0.732 4.852 4.120 0.000 0.000 0.309 236 V C -0.454 175.643 176.094 0.005 0.000 1.148 236 V CA -0.247 62.045 62.300 -0.013 0.000 0.990 236 V CB 2.665 34.468 31.823 -0.033 0.000 1.039 236 V HN 1.077 nan 8.190 nan 0.000 0.430 237 S N 5.235 120.949 115.700 0.023 0.000 2.549 237 S HA 0.740 5.210 4.470 0.000 0.000 0.280 237 S C -1.284 173.329 174.600 0.023 0.000 1.109 237 S CA -0.512 57.712 58.200 0.039 0.000 0.905 237 S CB 1.673 64.935 63.200 0.104 0.000 1.081 237 S HN 0.585 nan 8.310 nan 0.000 0.477 238 I N 1.997 122.581 120.570 0.024 0.000 2.474 238 I HA 0.765 4.935 4.170 0.000 0.000 0.294 238 I C 0.647 176.785 176.117 0.035 0.000 1.005 238 I CA -0.222 61.089 61.300 0.019 0.000 1.113 238 I CB 1.179 39.191 38.000 0.020 0.000 1.289 238 I HN 0.821 nan 8.210 nan 0.000 0.436 239 G N 4.292 113.107 108.800 0.024 0.000 2.687 239 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 239 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 239 G C -1.827 173.083 174.900 0.017 0.000 1.420 239 G CA -0.406 44.713 45.100 0.031 0.000 0.796 239 G HN 0.290 nan 8.290 nan 0.000 0.485 240 V N 0.008 119.934 119.914 0.021 0.000 2.604 240 V HA 0.516 4.636 4.120 0.000 0.000 0.305 240 V C 0.042 176.129 176.094 -0.011 0.000 1.043 240 V CA -0.792 61.519 62.300 0.018 0.000 0.888 240 V CB 1.689 33.539 31.823 0.045 0.000 0.995 240 V HN 0.585 nan 8.190 nan 0.000 0.429 241 V N 5.117 125.015 119.914 -0.027 0.000 2.530 241 V HA 0.199 4.319 4.120 0.000 0.000 0.282 241 V C 0.883 176.941 176.094 -0.060 0.000 1.048 241 V CA 0.517 62.772 62.300 -0.074 0.000 0.997 241 V CB 1.423 33.206 31.823 -0.067 0.000 0.987 241 V HN 0.863 nan 8.190 nan 0.000 0.477 242 V N 1.484 121.333 119.914 -0.109 0.000 3.548 242 V HA 0.431 4.551 4.120 0.000 0.000 0.279 242 V C 0.216 176.303 176.094 -0.011 0.000 1.446 242 V CA 0.706 62.985 62.300 -0.036 0.000 1.023 242 V CB -0.413 31.425 31.823 0.024 0.000 0.820 242 V HN 1.039 nan 8.190 nan 0.000 0.438 243 H N -0.772 118.242 119.070 -0.093 0.000 2.990 243 H HA 0.805 5.361 4.556 0.000 0.000 0.336 243 H C -0.173 175.069 175.328 -0.144 0.000 1.306 243 H CA -0.183 55.791 56.048 -0.123 0.000 1.118 243 H CB 0.954 30.604 29.762 -0.186 0.000 1.856 243 H HN 0.230 nan 8.280 nan 0.000 0.538 244 S N 0.969 116.728 115.700 0.099 0.000 2.617 244 S HA 0.600 5.070 4.470 0.000 0.000 0.259 244 S C 0.730 175.282 174.600 -0.079 0.000 1.301 244 S CA -0.437 57.762 58.200 -0.002 0.000 0.984 244 S CB 0.323 63.556 63.200 0.056 0.000 0.954 244 S HN 1.107 nan 8.310 nan 0.000 0.572 245 A N -0.042 122.624 122.820 -0.256 0.000 2.455 245 A HA 0.439 4.759 4.320 0.000 0.000 0.244 245 A C 0.546 178.051 177.584 -0.131 0.000 1.099 245 A CA -0.010 51.849 52.037 -0.298 0.000 0.786 245 A CB -0.690 18.052 19.000 -0.428 0.000 1.051 245 A HN 1.389 nan 8.150 nan 0.000 0.508 246 C N -0.065 119.172 119.300 -0.105 0.000 2.898 246 C HA 0.597 5.057 4.460 0.000 0.000 0.304 246 C C 1.316 176.320 174.990 0.023 0.000 1.237 246 C CA 0.061 59.025 59.018 -0.089 0.000 1.529 246 C CB 1.010 28.583 27.740 -0.279 0.000 2.021 246 C HN 1.363 nan 8.230 nan 0.000 0.474 247 V N 1.882 121.827 119.914 0.052 0.000 3.354 247 V HA 0.261 4.381 4.120 0.000 0.000 0.258 247 V C 0.874 177.020 176.094 0.085 0.000 1.159 247 V CA 0.762 63.106 62.300 0.073 0.000 1.125 247 V CB -0.507 31.360 31.823 0.073 0.000 0.774 247 V HN 0.723 nan 8.190 nan 0.000 0.464 248 S N 1.279 117.040 115.700 0.101 0.000 2.632 248 S HA 0.768 5.238 4.470 0.000 0.000 0.271 248 S C 0.460 175.182 174.600 0.204 0.000 1.260 248 S CA 0.067 58.348 58.200 0.135 0.000 1.010 248 S CB 1.353 64.621 63.200 0.114 0.000 0.965 248 S HN 0.889 nan 8.310 nan 0.000 0.534 249 A N 0.899 123.825 122.820 0.177 0.000 2.511 249 A HA 0.500 4.820 4.320 0.000 0.000 0.242 249 A C 1.469 179.162 177.584 0.183 0.000 1.069 249 A CA 0.310 52.436 52.037 0.148 0.000 0.763 249 A CB -1.095 17.967 19.000 0.103 0.000 1.001 249 A HN 1.788 nan 8.150 nan 0.000 0.498 250 G N 1.328 110.186 108.800 0.097 0.000 2.176 250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 250 G C 0.232 175.063 174.900 -0.115 0.000 0.979 250 G CA 0.537 45.633 45.100 -0.008 0.000 0.641 250 G HN 1.049 nan 8.290 nan 0.000 0.530 251 H N 0.054 119.169 119.070 0.076 0.000 2.616 251 H HA 0.683 5.239 4.556 0.000 0.000 0.353 251 H C 0.599 175.919 175.328 -0.013 0.000 1.170 251 H CA 0.323 56.404 56.048 0.056 0.000 1.212 251 H CB 1.877 31.687 29.762 0.080 0.000 1.653 251 H HN 0.827 nan 8.280 nan 0.000 0.537 252 G N 0.677 109.508 108.800 0.053 0.000 2.341 252 G HA2 0.152 4.112 3.960 0.000 0.000 0.299 252 G HA3 0.152 4.112 3.960 0.000 0.000 0.299 252 G C -3.154 171.654 174.900 -0.153 0.000 1.274 252 G CA -1.038 44.031 45.100 -0.051 0.000 0.853 252 G HN 0.237 nan 8.290 nan 0.000 0.493 253 P HA 0.304 nan 4.420 nan 0.000 0.262 253 P C 0.575 177.557 177.300 -0.530 0.000 1.182 253 P CA 0.587 63.428 63.100 -0.432 0.000 0.761 253 P CB 0.716 32.219 31.700 -0.328 0.000 0.795 254 G N 2.193 110.358 108.800 -1.058 0.000 2.507 254 G HA2 0.485 4.445 3.960 0.000 0.000 0.271 254 G HA3 0.485 4.445 3.960 0.000 0.000 0.271 254 G C -1.003 173.690 174.900 -0.345 0.000 1.189 254 G CA -0.334 44.377 45.100 -0.648 0.000 0.859 254 G HN 0.363 nan 8.290 nan 0.000 0.542 255 V N 1.048 120.855 119.914 -0.179 0.000 2.588 255 V HA 0.361 4.481 4.120 0.000 0.000 0.304 255 V C -0.254 175.865 176.094 0.042 0.000 1.042 255 V CA -0.711 61.530 62.300 -0.098 0.000 0.877 255 V CB 1.871 33.593 31.823 -0.167 0.000 0.996 255 V HN 0.538 nan 8.190 nan 0.000 0.425 256 V N 5.302 125.251 119.914 0.058 0.000 2.394 256 V HA 0.356 4.476 4.120 0.000 0.000 0.282 256 V C 0.144 176.294 176.094 0.093 0.000 1.031 256 V CA -0.574 61.787 62.300 0.102 0.000 0.881 256 V CB 1.820 33.695 31.823 0.088 0.000 0.982 256 V HN 0.640 nan 8.190 nan 0.000 0.451 257 V N 6.816 126.801 119.914 0.119 0.000 2.637 257 V HA 0.168 4.288 4.120 0.000 0.000 0.296 257 V C 1.073 177.198 176.094 0.052 0.000 1.046 257 V CA 0.415 62.773 62.300 0.096 0.000 1.066 257 V CB 1.092 32.979 31.823 0.107 0.000 0.968 257 V HN 0.898 nan 8.190 nan 0.000 0.483 258 I N 1.423 122.021 120.570 0.048 0.000 4.288 258 I HA 0.497 4.667 4.170 0.000 0.000 0.331 258 I C 0.332 176.467 176.117 0.030 0.000 1.322 258 I CA 0.363 61.687 61.300 0.039 0.000 1.149 258 I CB 0.524 38.573 38.000 0.081 0.000 1.112 258 I HN 0.573 nan 8.210 nan 0.000 0.403 259 M N 1.003 120.621 119.600 0.030 0.000 2.414 259 M HA 0.472 4.952 4.480 0.000 0.000 0.287 259 M C -1.724 174.574 176.300 -0.003 0.000 1.181 259 M CA -0.130 55.178 55.300 0.013 0.000 0.933 259 M CB 2.545 35.183 32.600 0.062 0.000 1.732 259 M HN 0.028 nan 8.290 nan 0.000 0.486 260 T N 2.291 116.826 114.554 -0.032 0.000 2.932 260 T HA 0.914 5.264 4.350 0.000 0.000 0.318 260 T C -0.814 173.856 174.700 -0.049 0.000 1.265 260 T CA 0.447 62.527 62.100 -0.034 0.000 1.036 260 T CB 1.896 70.736 68.868 -0.046 0.000 1.209 260 T HN 1.146 nan 8.240 nan 0.000 0.484 261 G N 2.480 111.256 108.800 -0.040 0.000 2.335 261 G HA2 0.384 4.345 3.960 0.000 0.000 0.291 261 G HA3 0.384 4.345 3.960 0.000 0.000 0.291 261 G C -1.735 173.143 174.900 -0.036 0.000 1.261 261 G CA -0.657 44.419 45.100 -0.040 0.000 0.871 261 G HN 0.789 nan 8.290 nan 0.000 0.491 262 D N -0.145 120.234 120.400 -0.034 0.000 2.341 262 D HA 0.337 4.977 4.640 0.000 0.000 0.245 262 D C 1.818 178.091 176.300 -0.045 0.000 1.106 262 D CA 0.298 54.277 54.000 -0.035 0.000 0.905 262 D CB 1.201 41.986 40.800 -0.024 0.000 1.202 262 D HN 0.544 nan 8.370 nan 0.000 0.426 263 E N 1.111 121.284 120.200 -0.046 0.000 2.204 263 E HA -0.235 4.115 4.350 0.000 0.000 0.195 263 E C 1.395 177.963 176.600 -0.053 0.000 0.990 263 E CA 1.173 57.541 56.400 -0.053 0.000 0.821 263 E CB -0.189 29.484 29.700 -0.044 0.000 0.750 263 E HN 0.382 nan 8.360 nan 0.000 0.477 264 S N 0.595 116.273 115.700 -0.038 0.000 2.442 264 S HA -0.080 4.390 4.470 0.000 0.000 0.236 264 S C 1.697 176.273 174.600 -0.039 0.000 1.007 264 S CA 0.720 58.902 58.200 -0.030 0.000 0.965 264 S CB 0.040 63.233 63.200 -0.012 0.000 0.773 264 S HN 0.155 nan 8.310 nan 0.000 0.504 265 K N 0.248 120.616 120.400 -0.054 0.000 2.370 265 K HA 0.447 4.767 4.320 0.000 0.000 0.194 265 K C 0.153 176.674 176.600 -0.132 0.000 1.070 265 K CA 0.179 56.420 56.287 -0.076 0.000 0.998 265 K CB 0.559 33.023 32.500 -0.061 0.000 0.911 265 K HN 0.447 nan 8.250 nan 0.000 0.533 266 I N 2.454 122.950 120.570 -0.124 0.000 2.418 266 I HA 0.278 4.448 4.170 0.000 0.000 0.287 266 I C -0.710 175.315 176.117 -0.154 0.000 1.008 266 I CA -0.592 60.623 61.300 -0.140 0.000 1.104 266 I CB 1.659 39.602 38.000 -0.096 0.000 1.264 266 I HN -0.257 nan 8.210 nan 0.000 0.438 267 L N 8.033 129.120 121.223 -0.226 0.000 2.353 267 L HA 0.462 4.802 4.340 0.000 0.000 0.270 267 L C -2.548 174.226 176.870 -0.160 0.000 1.003 267 L CA -1.767 52.930 54.840 -0.238 0.000 0.862 267 L CB 1.326 43.117 42.059 -0.446 0.000 1.221 267 L HN 0.208 nan 8.230 nan 0.000 0.430 268 P HA 0.233 nan 4.420 nan 0.000 0.275 268 P C -0.961 176.323 177.300 -0.027 0.000 1.227 268 P CA -0.185 62.885 63.100 -0.050 0.000 0.781 268 P CB 0.905 32.581 31.700 -0.041 0.000 0.906 269 E N 0.722 120.921 120.200 -0.002 0.000 2.241 269 E HA 0.196 4.546 4.350 0.000 0.000 0.263 269 E C -0.757 175.847 176.600 0.007 0.000 0.882 269 E CA -0.737 55.672 56.400 0.015 0.000 0.769 269 E CB 1.635 31.366 29.700 0.051 0.000 1.185 269 E HN 0.409 nan 8.360 nan 0.000 0.415 270 E N 2.611 122.812 120.200 0.002 0.000 2.384 270 E HA 0.218 4.568 4.350 0.000 0.000 0.266 270 E C -0.620 175.981 176.600 0.001 0.000 1.012 270 E CA -0.338 56.061 56.400 -0.002 0.000 0.901 270 E CB 0.650 30.346 29.700 -0.006 0.000 0.967 270 E HN 0.313 nan 8.360 nan 0.000 0.435 271 V N 0.617 120.531 119.914 0.001 0.000 3.206 271 V HA 0.320 4.440 4.120 0.000 0.000 0.305 271 V C 0.450 176.543 176.094 -0.001 0.000 1.257 271 V CA -0.739 61.562 62.300 0.002 0.000 1.057 271 V CB 1.824 33.651 31.823 0.007 0.000 1.075 271 V HN 0.818 nan 8.190 nan 0.000 0.443 272 E N 0.092 120.290 120.200 -0.002 0.000 2.158 272 E HA 0.088 4.438 4.350 0.000 0.000 0.191 272 E C 0.790 177.387 176.600 -0.005 0.000 0.982 272 E CA 0.811 57.208 56.400 -0.005 0.000 0.823 272 E CB 0.339 30.035 29.700 -0.007 0.000 0.766 272 E HN 0.566 nan 8.360 nan 0.000 0.468 273 R N -0.289 120.210 120.500 -0.003 0.000 2.533 273 R HA 0.538 4.878 4.340 0.000 0.000 0.288 273 R C -1.991 174.312 176.300 0.006 0.000 1.039 273 R CA -0.282 55.814 56.100 -0.006 0.000 0.909 273 R CB 1.829 32.118 30.300 -0.018 0.000 1.195 273 R HN -0.029 nan 8.270 nan 0.000 0.438 274 A N 4.478 127.303 122.820 0.008 0.000 2.684 274 A HA 0.376 4.696 4.320 0.000 0.000 0.289 274 A C -1.713 175.888 177.584 0.030 0.000 1.139 274 A CA -0.721 51.339 52.037 0.038 0.000 0.793 274 A CB 0.991 20.017 19.000 0.044 0.000 1.334 274 A HN 0.667 nan 8.150 nan 0.000 0.408 275 N N 2.645 121.345 118.700 0.001 0.000 2.425 275 N HA 0.237 4.977 4.740 0.000 0.000 0.289 275 N C 0.781 176.256 175.510 -0.058 0.000 1.074 275 N CA -0.396 52.642 53.050 -0.021 0.000 0.905 275 N CB 1.687 40.143 38.487 -0.053 0.000 1.586 275 N HN 0.684 nan 8.380 nan 0.000 0.490 276 I N 1.183 121.783 120.570 0.050 0.000 2.700 276 I HA -0.152 4.018 4.170 0.000 0.000 0.261 276 I C 1.745 177.853 176.117 -0.016 0.000 1.219 276 I CA 1.270 62.643 61.300 0.122 0.000 1.463 276 I CB -0.213 37.875 38.000 0.147 0.000 1.092 276 I HN 0.405 nan 8.210 nan 0.000 0.452 277 S N 0.856 116.518 115.700 -0.064 0.000 2.419 277 S HA -0.185 4.285 4.470 0.000 0.000 0.233 277 S C 1.463 175.945 174.600 -0.196 0.000 1.016 277 S CA 1.263 59.414 58.200 -0.081 0.000 0.974 277 S CB -0.633 62.525 63.200 -0.070 0.000 0.786 277 S HN 0.504 nan 8.310 nan 0.000 0.492 278 D N 0.876 121.034 120.400 -0.403 0.000 2.264 278 D HA -0.036 4.604 4.640 0.000 0.000 0.208 278 D C 0.460 176.460 176.300 -0.500 0.000 0.966 278 D CA 0.986 54.667 54.000 -0.530 0.000 0.864 278 D CB -0.253 40.079 40.800 -0.779 0.000 0.933 278 D HN 0.668 nan 8.370 nan 0.000 0.499 279 Y N -0.318 119.930 120.300 -0.086 0.000 2.607 279 Y HA 0.417 4.967 4.550 0.000 0.000 0.266 279 Y C 0.631 176.397 175.900 -0.222 0.000 1.178 279 Y CA -0.242 57.787 58.100 -0.118 0.000 1.226 279 Y CB 0.183 38.579 38.460 -0.107 0.000 1.144 279 Y HN -0.214 nan 8.280 nan 0.000 0.528 280 L N 0.000 121.111 121.223 -0.186 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.555 54.840 -0.475 0.000 0.813 280 L CB 0.000 41.222 42.059 -1.395 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502