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 1v9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRVYLVGAGP GDPELLTLKA YRLLKEAPVV LYDRLVDERV LALAPGEKVY DATA SEQUENCE VGKXXXXXXX XXEIHRLLLR HARAHPFVVR LKGGDPMVFG RGGEEVLFLL DATA SEQUENCE RHGVPVEVVP GVTSLLASGL PLTHRGLAHG FAAVSGVLEG GGYPDLRPFA DATA SEQUENCE RVPTLVVLMG VGRRVWIAKE LLRLGRDPRE PTLFVERAST PKERRVHARL DATA SEQUENCE EEVAEGKVEV RPPALWILGE VVRVFAEKEA PVDALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.947 174.900 0.079 0.000 0.946 2 G CA 0.000 45.154 45.100 0.089 0.000 0.502 3 R N -0.529 120.036 120.500 0.110 0.000 2.410 3 R HA 0.627 4.967 4.340 0.000 0.000 0.288 3 R C -1.038 175.281 176.300 0.031 0.000 1.051 3 R CA -0.320 55.791 56.100 0.018 0.000 1.021 3 R CB 1.321 31.601 30.300 -0.033 0.000 1.032 3 R HN 0.268 nan 8.270 nan 0.000 0.481 4 V N 5.275 125.129 119.914 -0.100 0.000 2.409 4 V HA 0.283 4.403 4.120 0.000 0.000 0.291 4 V C -1.200 174.786 176.094 -0.181 0.000 1.020 4 V CA -0.632 61.648 62.300 -0.034 0.000 0.848 4 V CB 1.373 33.202 31.823 0.011 0.000 0.990 4 V HN 0.672 nan 8.190 nan 0.000 0.430 5 Y N 4.905 125.260 120.300 0.092 0.000 2.367 5 Y HA 0.483 5.033 4.550 0.000 0.000 0.342 5 Y C 0.004 175.933 175.900 0.048 0.000 0.979 5 Y CA -0.640 57.491 58.100 0.050 0.000 1.161 5 Y CB 1.517 40.001 38.460 0.039 0.000 1.155 5 Y HN 0.483 nan 8.280 nan 0.000 0.503 6 L N 6.024 127.328 121.223 0.135 0.000 2.282 6 L HA 0.453 4.793 4.340 0.000 0.000 0.287 6 L C -0.896 176.039 176.870 0.108 0.000 1.075 6 L CA -0.388 54.510 54.840 0.096 0.000 0.839 6 L CB -0.067 42.022 42.059 0.051 0.000 1.219 6 L HN 0.361 nan 8.230 nan 0.000 0.434 7 V N 4.131 124.111 119.914 0.110 0.000 2.435 7 V HA 0.624 4.745 4.120 0.000 0.000 0.290 7 V C 0.846 176.985 176.094 0.074 0.000 1.030 7 V CA -0.610 61.746 62.300 0.093 0.000 0.881 7 V CB 1.386 33.263 31.823 0.091 0.000 0.983 7 V HN 0.811 nan 8.190 nan 0.000 0.445 8 G N 2.484 111.324 108.800 0.067 0.000 2.349 8 G HA2 0.473 4.433 3.960 0.000 0.000 0.281 8 G HA3 0.473 4.433 3.960 0.000 0.000 0.281 8 G C 0.720 175.655 174.900 0.060 0.000 1.182 8 G CA 0.250 45.388 45.100 0.062 0.000 0.899 8 G HN 1.057 nan 8.290 nan 0.000 0.455 9 A N 1.931 124.787 122.820 0.060 0.000 2.169 9 A HA 0.584 4.905 4.320 0.000 0.000 0.212 9 A C 1.616 179.230 177.584 0.050 0.000 1.153 9 A CA 1.262 53.332 52.037 0.055 0.000 0.756 9 A CB -0.644 18.389 19.000 0.056 0.000 0.813 9 A HN 2.410 nan 8.150 nan 0.000 0.471 10 G N -0.780 108.051 108.800 0.050 0.000 2.685 10 G HA2 -0.130 3.830 3.960 0.000 0.000 0.387 10 G HA3 -0.130 3.830 3.960 0.000 0.000 0.387 10 G C -1.590 173.337 174.900 0.044 0.000 1.324 10 G CA -0.166 44.960 45.100 0.044 0.000 0.878 10 G HN 0.136 nan 8.290 nan 0.000 0.527 11 P HA 0.148 nan 4.420 nan 0.000 0.229 11 P C 1.328 178.647 177.300 0.032 0.000 1.160 11 P CA 2.658 65.779 63.100 0.035 0.000 0.777 11 P CB 0.376 32.093 31.700 0.028 0.000 0.814 12 G N -0.708 108.109 108.800 0.028 0.000 4.172 12 G HA2 -0.144 3.817 3.960 0.000 0.000 0.204 12 G HA3 -0.144 3.817 3.960 0.000 0.000 0.204 12 G C -0.393 174.518 174.900 0.018 0.000 1.256 12 G CA -0.140 44.974 45.100 0.024 0.000 0.886 12 G HN 0.326 nan 8.290 nan 0.000 0.344 13 D N 3.390 123.798 120.400 0.014 0.000 2.502 13 D HA 0.204 4.845 4.640 0.000 0.000 0.249 13 D C -0.196 176.110 176.300 0.010 0.000 1.188 13 D CA -1.003 53.002 54.000 0.008 0.000 0.890 13 D CB 1.646 42.448 40.800 0.004 0.000 1.140 13 D HN 0.199 nan 8.370 nan 0.000 0.505 14 P HA -0.150 nan 4.420 nan 0.000 0.219 14 P C 0.749 178.051 177.300 0.002 0.000 1.146 14 P CA 0.934 64.044 63.100 0.017 0.000 0.808 14 P CB 0.319 32.032 31.700 0.021 0.000 0.779 15 E N -0.434 119.757 120.200 -0.015 0.000 2.418 15 E HA -0.001 4.349 4.350 0.000 0.000 0.197 15 E C 1.550 178.134 176.600 -0.026 0.000 1.026 15 E CA 0.319 56.697 56.400 -0.037 0.000 0.862 15 E CB -0.265 29.413 29.700 -0.037 0.000 0.799 15 E HN 0.364 nan 8.360 nan 0.000 0.518 16 L N 1.031 122.250 121.223 -0.006 0.000 2.653 16 L HA 0.175 4.515 4.340 0.000 0.000 0.231 16 L C 0.567 177.446 176.870 0.015 0.000 1.153 16 L CA -0.232 54.610 54.840 0.003 0.000 0.933 16 L CB 0.093 42.157 42.059 0.010 0.000 1.175 16 L HN 0.031 nan 8.230 nan 0.000 0.473 17 L N 0.346 121.580 121.223 0.019 0.000 2.452 17 L HA 0.134 4.474 4.340 0.000 0.000 0.267 17 L C 1.022 177.912 176.870 0.033 0.000 1.188 17 L CA -0.131 54.735 54.840 0.042 0.000 0.821 17 L CB 1.076 43.182 42.059 0.078 0.000 1.102 17 L HN 0.197 nan 8.230 nan 0.000 0.470 18 T N -0.768 113.812 114.554 0.044 0.000 2.828 18 T HA 0.245 4.596 4.350 0.000 0.000 0.290 18 T C 1.373 176.104 174.700 0.052 0.000 1.019 18 T CA -0.786 61.334 62.100 0.034 0.000 1.031 18 T CB 0.867 69.755 68.868 0.034 0.000 1.001 18 T HN 0.444 nan 8.240 nan 0.000 0.531 19 L N 0.367 121.611 121.223 0.035 0.000 2.042 19 L HA -0.089 4.251 4.340 0.000 0.000 0.210 19 L C 2.990 179.915 176.870 0.091 0.000 1.076 19 L CA 1.651 56.527 54.840 0.060 0.000 0.749 19 L CB -0.636 41.440 42.059 0.027 0.000 0.893 19 L HN 0.822 nan 8.230 nan 0.000 0.432 20 K N 0.281 120.704 120.400 0.039 0.000 2.063 20 K HA -0.207 4.114 4.320 0.000 0.000 0.208 20 K C 2.144 178.736 176.600 -0.014 0.000 1.048 20 K CA 1.467 57.752 56.287 -0.003 0.000 0.928 20 K CB -0.095 32.396 32.500 -0.015 0.000 0.713 20 K HN 0.289 nan 8.250 nan 0.000 0.442 21 A N 0.134 122.971 122.820 0.028 0.000 1.898 21 A HA -0.188 4.132 4.320 0.000 0.000 0.216 21 A C 2.036 179.650 177.584 0.050 0.000 1.181 21 A CA 1.403 53.457 52.037 0.029 0.000 0.620 21 A CB -0.829 18.203 19.000 0.054 0.000 0.819 21 A HN 0.578 nan 8.150 nan 0.000 0.442 22 Y N 0.685 120.967 120.300 -0.030 0.000 2.114 22 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 22 Y C 2.484 178.365 175.900 -0.032 0.000 1.143 22 Y CA 2.129 60.214 58.100 -0.025 0.000 1.135 22 Y CB -0.369 38.079 38.460 -0.021 0.000 0.980 22 Y HN 0.251 nan 8.280 nan 0.000 0.499 23 R N -0.002 120.474 120.500 -0.039 0.000 2.091 23 R HA -0.169 4.172 4.340 0.000 0.000 0.238 23 R C 2.346 178.538 176.300 -0.179 0.000 1.136 23 R CA 1.906 57.919 56.100 -0.145 0.000 0.959 23 R CB -0.630 29.650 30.300 -0.035 0.000 0.856 23 R HN 0.392 nan 8.270 nan 0.000 0.437 24 L N 0.539 121.663 121.223 -0.165 0.000 2.083 24 L HA -0.181 4.159 4.340 0.000 0.000 0.209 24 L C 2.341 179.170 176.870 -0.068 0.000 1.083 24 L CA 1.116 55.853 54.840 -0.171 0.000 0.752 24 L CB -0.338 41.568 42.059 -0.255 0.000 0.899 24 L HN 0.217 nan 8.230 nan 0.000 0.433 25 L N -0.650 120.510 121.223 -0.105 0.000 2.056 25 L HA -0.178 4.162 4.340 0.000 0.000 0.207 25 L C 2.689 179.475 176.870 -0.140 0.000 1.078 25 L CA 0.953 55.735 54.840 -0.095 0.000 0.749 25 L CB -0.479 41.522 42.059 -0.096 0.000 0.901 25 L HN 0.203 nan 8.230 nan 0.000 0.433 26 K N 0.378 120.625 120.400 -0.255 0.000 2.097 26 K HA -0.140 4.180 4.320 0.000 0.000 0.205 26 K C 1.826 178.357 176.600 -0.116 0.000 1.050 26 K CA 1.326 57.466 56.287 -0.245 0.000 0.938 26 K CB -0.170 32.094 32.500 -0.393 0.000 0.718 26 K HN 0.456 nan 8.250 nan 0.000 0.442 27 E N 0.489 120.653 120.200 -0.061 0.000 2.318 27 E HA 0.090 4.441 4.350 0.000 0.000 0.193 27 E C 0.219 176.893 176.600 0.123 0.000 0.998 27 E CA -0.170 56.261 56.400 0.050 0.000 0.859 27 E CB 0.261 30.017 29.700 0.093 0.000 0.812 27 E HN 0.152 nan 8.360 nan 0.000 0.492 28 A N 2.876 125.762 122.820 0.110 0.000 2.520 28 A HA 0.066 4.386 4.320 0.000 0.000 0.245 28 A C -1.369 176.085 177.584 -0.218 0.000 1.072 28 A CA -0.980 51.033 52.037 -0.040 0.000 0.761 28 A CB 0.085 19.129 19.000 0.074 0.000 1.004 28 A HN -0.004 nan 8.150 nan 0.000 0.499 29 P HA 0.006 nan 4.420 nan 0.000 0.219 29 P C 0.052 177.144 177.300 -0.347 0.000 1.150 29 P CA 0.964 63.851 63.100 -0.355 0.000 0.814 29 P CB 0.123 31.549 31.700 -0.458 0.000 0.787 30 V N -0.109 119.577 119.914 -0.380 0.000 2.808 30 V HA 0.277 4.397 4.120 0.000 0.000 0.308 30 V C -0.520 175.487 176.094 -0.144 0.000 1.099 30 V CA -0.810 61.333 62.300 -0.262 0.000 0.920 30 V CB 3.048 34.672 31.823 -0.332 0.000 1.014 30 V HN -0.328 nan 8.190 nan 0.000 0.425 31 V N 5.604 125.473 119.914 -0.075 0.000 2.376 31 V HA 0.466 4.586 4.120 0.000 0.000 0.287 31 V C -0.436 175.685 176.094 0.045 0.000 1.015 31 V CA -0.415 61.889 62.300 0.006 0.000 0.834 31 V CB 1.593 33.434 31.823 0.030 0.000 1.001 31 V HN 0.662 nan 8.190 nan 0.000 0.428 32 L N 6.869 128.090 121.223 -0.004 0.000 2.259 32 L HA 0.510 4.850 4.340 0.000 0.000 0.288 32 L C -0.370 176.490 176.870 -0.017 0.000 1.051 32 L CA -0.561 54.230 54.840 -0.081 0.000 0.824 32 L CB 0.092 42.065 42.059 -0.144 0.000 1.206 32 L HN 0.729 nan 8.230 nan 0.000 0.429 33 Y N -0.071 120.160 120.300 -0.116 0.000 2.453 33 Y HA 0.647 5.197 4.550 0.001 0.000 0.326 33 Y C -0.208 175.558 175.900 -0.223 0.000 1.186 33 Y CA -1.380 56.661 58.100 -0.098 0.000 1.200 33 Y CB 0.755 39.206 38.460 -0.015 0.000 1.247 33 Y HN 0.354 nan 8.280 nan 0.000 0.482 34 D N 0.660 121.018 120.400 -0.071 0.000 2.539 34 D HA 0.289 4.929 4.640 0.000 0.000 0.276 34 D C -0.776 175.575 176.300 0.085 0.000 1.206 34 D CA -0.807 53.088 54.000 -0.175 0.000 1.081 34 D CB 1.247 42.015 40.800 -0.054 0.000 1.142 34 D HN 0.723 nan 8.370 nan 0.000 0.595 35 R N 0.244 120.819 120.500 0.126 0.000 2.490 35 R HA 0.298 4.638 4.340 0.000 0.000 0.278 35 R C 0.328 176.727 176.300 0.165 0.000 1.069 35 R CA -0.152 56.098 56.100 0.249 0.000 1.080 35 R CB 0.145 30.569 30.300 0.206 0.000 1.030 35 R HN 0.535 nan 8.270 nan 0.000 0.491 36 L N 1.396 122.713 121.223 0.157 0.000 4.613 36 L HA -0.190 4.150 4.340 0.000 0.000 0.409 36 L C -0.866 176.068 176.870 0.107 0.000 1.100 36 L CA -0.182 54.722 54.840 0.107 0.000 1.029 36 L CB -1.558 40.551 42.059 0.082 0.000 2.137 36 L HN 0.349 nan 8.230 nan 0.000 0.713 37 V N 0.838 120.840 119.914 0.147 0.000 2.432 37 V HA 0.225 4.346 4.120 0.000 0.000 0.275 37 V C 0.728 176.860 176.094 0.065 0.000 1.043 37 V CA -0.219 62.148 62.300 0.112 0.000 0.925 37 V CB 1.715 33.632 31.823 0.156 0.000 0.985 37 V HN 0.109 nan 8.190 nan 0.000 0.466 38 D N 3.459 123.878 120.400 0.032 0.000 2.424 38 D HA 0.007 4.647 4.640 0.000 0.000 0.244 38 D C 1.177 177.462 176.300 -0.024 0.000 1.134 38 D CA 0.165 54.172 54.000 0.011 0.000 0.881 38 D CB 1.600 42.407 40.800 0.012 0.000 1.191 38 D HN 0.531 nan 8.370 nan 0.000 0.445 39 E N 3.079 123.263 120.200 -0.027 0.000 2.204 39 E HA -0.176 4.174 4.350 0.000 0.000 0.195 39 E C 2.073 178.644 176.600 -0.049 0.000 0.990 39 E CA 0.962 57.329 56.400 -0.055 0.000 0.821 39 E CB -0.033 29.646 29.700 -0.035 0.000 0.750 39 E HN 0.521 nan 8.360 nan 0.000 0.477 40 R N -0.236 120.249 120.500 -0.024 0.000 2.096 40 R HA -0.065 4.275 4.340 0.000 0.000 0.235 40 R C 2.508 178.801 176.300 -0.011 0.000 1.127 40 R CA 1.351 57.443 56.100 -0.013 0.000 0.968 40 R CB -0.484 29.815 30.300 -0.002 0.000 0.861 40 R HN 0.207 nan 8.270 nan 0.000 0.440 41 V N 1.342 121.247 119.914 -0.014 0.000 2.358 41 V HA -0.212 3.908 4.120 0.000 0.000 0.246 41 V C 2.247 178.317 176.094 -0.040 0.000 1.047 41 V CA 1.590 63.887 62.300 -0.005 0.000 1.035 41 V CB -0.332 31.493 31.823 0.003 0.000 0.658 41 V HN 0.287 nan 8.190 nan 0.000 0.452 42 L N 0.211 121.376 121.223 -0.098 0.000 2.046 42 L HA -0.145 4.195 4.340 0.000 0.000 0.208 42 L C 2.601 179.406 176.870 -0.108 0.000 1.077 42 L CA 1.538 56.282 54.840 -0.161 0.000 0.747 42 L CB -0.786 41.089 42.059 -0.306 0.000 0.896 42 L HN 0.365 nan 8.230 nan 0.000 0.432 43 A N -0.320 122.455 122.820 -0.075 0.000 2.225 43 A HA -0.101 4.219 4.320 0.000 0.000 0.215 43 A C 2.147 179.713 177.584 -0.029 0.000 1.164 43 A CA 1.096 53.104 52.037 -0.047 0.000 0.710 43 A CB -0.551 18.430 19.000 -0.030 0.000 0.780 43 A HN 0.430 nan 8.150 nan 0.000 0.473 44 L N -1.246 119.963 121.223 -0.023 0.000 2.375 44 L HA 0.135 4.476 4.340 0.000 0.000 0.215 44 L C 1.388 178.221 176.870 -0.063 0.000 1.108 44 L CA 0.180 55.014 54.840 -0.010 0.000 0.830 44 L CB -0.237 41.849 42.059 0.045 0.000 0.959 44 L HN 0.379 nan 8.230 nan 0.000 0.457 45 A N 1.073 123.852 122.820 -0.069 0.000 2.309 45 A HA 0.374 4.694 4.320 0.000 0.000 0.290 45 A C -1.649 175.896 177.584 -0.064 0.000 1.206 45 A CA -1.029 50.961 52.037 -0.078 0.000 0.850 45 A CB 0.097 19.052 19.000 -0.075 0.000 1.118 45 A HN -0.018 nan 8.150 nan 0.000 0.523 46 P HA 0.111 nan 4.420 nan 0.000 0.259 46 P C 0.921 178.195 177.300 -0.043 0.000 1.233 46 P CA 0.606 63.678 63.100 -0.046 0.000 0.827 46 P CB 0.433 32.107 31.700 -0.044 0.000 1.154 47 G N 0.936 109.703 108.800 -0.056 0.000 2.525 47 G HA2 0.055 4.015 3.960 0.000 0.000 0.276 47 G HA3 0.055 4.015 3.960 0.000 0.000 0.276 47 G C -0.556 174.317 174.900 -0.046 0.000 1.388 47 G CA -0.386 44.676 45.100 -0.063 0.000 1.050 47 G HN 0.196 nan 8.290 nan 0.000 0.520 48 E N -0.344 119.825 120.200 -0.052 0.000 2.290 48 E HA 0.237 4.587 4.350 0.000 0.000 0.277 48 E C -0.525 176.070 176.600 -0.008 0.000 1.035 48 E CA -0.156 56.233 56.400 -0.018 0.000 0.873 48 E CB 0.370 30.067 29.700 -0.005 0.000 1.029 48 E HN 0.208 nan 8.360 nan 0.000 0.419 49 K N 3.766 124.192 120.400 0.043 0.000 2.316 49 K HA 0.316 4.636 4.320 0.000 0.000 0.267 49 K C -1.290 175.444 176.600 0.223 0.000 1.025 49 K CA -0.717 55.651 56.287 0.134 0.000 0.896 49 K CB 1.857 34.410 32.500 0.090 0.000 1.124 49 K HN 0.291 nan 8.250 nan 0.000 0.451 50 V N 3.992 123.991 119.914 0.141 0.000 2.417 50 V HA 0.156 4.276 4.120 0.000 0.000 0.291 50 V C -0.718 175.235 176.094 -0.235 0.000 1.024 50 V CA -1.029 61.268 62.300 -0.005 0.000 0.861 50 V CB 0.801 32.508 31.823 -0.193 0.000 0.985 50 V HN 0.614 nan 8.190 nan 0.000 0.436 51 Y N 5.510 125.522 120.300 -0.480 0.000 2.402 51 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 51 Y C -0.302 175.334 175.900 -0.439 0.000 1.076 51 Y CA -0.074 57.493 58.100 -0.888 0.000 1.299 51 Y CB 1.018 39.123 38.460 -0.592 0.000 1.197 51 Y HN 0.393 nan 8.280 nan 0.000 0.517 52 V N 6.976 126.209 119.914 -1.134 0.000 2.419 52 V HA 0.823 4.943 4.120 0.000 0.000 0.287 52 V C 0.125 175.727 176.094 -0.820 0.000 1.017 52 V CA 0.080 61.957 62.300 -0.706 0.000 0.844 52 V CB 0.583 32.183 31.823 -0.371 0.000 1.011 52 V HN 1.155 nan 8.190 nan 0.000 0.429 53 G N 2.657 111.074 108.800 -0.638 0.000 2.351 53 G HA2 0.793 4.753 3.960 0.000 0.000 0.279 53 G HA3 0.793 4.753 3.960 0.000 0.000 0.279 53 G C -0.717 174.182 174.900 -0.001 0.000 1.297 53 G CA 0.650 45.544 45.100 -0.344 0.000 0.886 53 G HN 1.563 nan 8.290 nan 0.000 0.493 65 I N 0.478 120.861 120.570 -0.311 0.000 2.867 65 I HA -0.034 4.136 4.170 0.000 0.000 0.265 65 I C 2.170 178.206 176.117 -0.135 0.000 1.162 65 I CA 0.528 61.712 61.300 -0.193 0.000 1.471 65 I CB -0.028 37.859 38.000 -0.189 0.000 1.123 65 I HN 0.147 nan 8.210 nan 0.000 0.440 66 H N 0.744 119.528 119.070 -0.476 0.000 2.267 66 H HA -0.123 4.433 4.556 0.000 0.000 0.297 66 H C 2.203 177.226 175.328 -0.508 0.000 1.080 66 H CA 0.924 56.424 56.048 -0.913 0.000 1.278 66 H CB -0.026 28.472 29.762 -2.106 0.000 1.365 66 H HN 0.147 nan 8.280 nan 0.000 0.489 67 R N 0.487 120.855 120.500 -0.220 0.000 2.117 67 R HA -0.159 4.181 4.340 0.000 0.000 0.243 67 R C 2.386 178.739 176.300 0.088 0.000 1.143 67 R CA 0.968 57.101 56.100 0.055 0.000 0.968 67 R CB -0.647 29.672 30.300 0.032 0.000 0.863 67 R HN 0.241 nan 8.270 nan 0.000 0.444 68 L N 1.163 122.413 121.223 0.045 0.000 2.093 68 L HA -0.093 4.247 4.340 0.000 0.000 0.208 68 L C 2.206 179.190 176.870 0.189 0.000 1.085 68 L CA 1.406 56.310 54.840 0.106 0.000 0.755 68 L CB -0.372 41.728 42.059 0.068 0.000 0.904 68 L HN 0.080 nan 8.230 nan 0.000 0.435 69 L N -1.537 119.768 121.223 0.136 0.000 2.046 69 L HA -0.229 4.112 4.340 0.000 0.000 0.208 69 L C 2.482 179.471 176.870 0.199 0.000 1.077 69 L CA 0.989 55.922 54.840 0.157 0.000 0.747 69 L CB -0.822 41.310 42.059 0.122 0.000 0.896 69 L HN 0.314 nan 8.230 nan 0.000 0.432 70 L N 0.304 121.663 121.223 0.228 0.000 2.012 70 L HA -0.223 4.117 4.340 0.000 0.000 0.210 70 L C 2.718 179.665 176.870 0.128 0.000 1.073 70 L CA 1.825 56.778 54.840 0.188 0.000 0.748 70 L CB -0.465 41.736 42.059 0.238 0.000 0.891 70 L HN 0.108 nan 8.230 nan 0.000 0.431 71 R N -1.987 118.575 120.500 0.104 0.000 2.237 71 R HA -0.110 4.231 4.340 0.000 0.000 0.219 71 R C 1.902 178.166 176.300 -0.059 0.000 1.080 71 R CA 1.214 57.318 56.100 0.007 0.000 0.995 71 R CB -0.389 29.882 30.300 -0.047 0.000 0.875 71 R HN 0.544 nan 8.270 nan 0.000 0.462 72 H N -0.481 118.644 119.070 0.091 0.000 2.486 72 H HA 0.209 4.765 4.556 0.000 0.000 0.287 72 H C 1.972 177.405 175.328 0.176 0.000 1.010 72 H CA 0.860 56.989 56.048 0.134 0.000 1.324 72 H CB 0.251 30.072 29.762 0.098 0.000 1.446 72 H HN 0.200 nan 8.280 nan 0.000 0.537 73 A N 0.939 123.901 122.820 0.237 0.000 2.019 73 A HA -0.166 4.155 4.320 0.000 0.000 0.219 73 A C 2.084 179.747 177.584 0.132 0.000 1.164 73 A CA 1.406 53.548 52.037 0.175 0.000 0.644 73 A CB -0.218 18.858 19.000 0.126 0.000 0.805 73 A HN 0.320 nan 8.150 nan 0.000 0.449 74 R N -0.690 119.863 120.500 0.089 0.000 2.093 74 R HA 0.099 4.439 4.340 0.000 0.000 0.224 74 R C 2.280 178.572 176.300 -0.014 0.000 1.101 74 R CA 0.927 57.048 56.100 0.035 0.000 0.979 74 R CB -0.371 29.939 30.300 0.015 0.000 0.877 74 R HN 0.439 nan 8.270 nan 0.000 0.441 75 A N 0.713 123.505 122.820 -0.046 0.000 2.225 75 A HA -0.073 4.248 4.320 0.000 0.000 0.215 75 A C -0.146 177.075 177.584 -0.604 0.000 1.164 75 A CA 1.085 52.953 52.037 -0.281 0.000 0.710 75 A CB -0.336 18.487 19.000 -0.295 0.000 0.780 75 A HN 0.315 nan 8.150 nan 0.000 0.473 76 H N -4.030 115.043 119.070 0.005 0.000 2.977 76 H HA 0.395 4.951 4.556 0.000 0.000 0.350 76 H C -2.150 173.182 175.328 0.008 0.000 1.238 76 H CA -1.536 54.500 56.048 -0.020 0.000 1.124 76 H CB 0.563 30.277 29.762 -0.080 0.000 1.866 76 H HN -0.184 nan 8.280 nan 0.000 0.550 77 P HA -0.069 nan 4.420 nan 0.000 0.217 77 P C -0.747 176.738 177.300 0.308 0.000 1.150 77 P CA 1.324 64.535 63.100 0.186 0.000 0.832 77 P CB 0.359 32.182 31.700 0.204 0.000 0.787 78 F N -3.084 116.964 119.950 0.164 0.000 2.719 78 F HA 0.575 5.102 4.527 0.000 0.000 0.309 78 F C -1.730 174.160 175.800 0.150 0.000 1.138 78 F CA -1.886 56.216 58.000 0.170 0.000 0.943 78 F CB 0.759 39.923 39.000 0.274 0.000 1.304 78 F HN -0.231 nan 8.300 nan 0.000 0.445 79 V N -0.177 119.945 119.914 0.346 0.000 3.130 79 V HA 0.916 5.036 4.120 0.000 0.000 0.310 79 V C -1.769 174.538 176.094 0.356 0.000 1.158 79 V CA -1.146 61.247 62.300 0.155 0.000 1.029 79 V CB 1.445 33.312 31.823 0.073 0.000 1.057 79 V HN 0.953 nan 8.190 nan 0.000 0.436 80 V N 2.691 122.737 119.914 0.219 0.000 2.417 80 V HA 0.631 4.751 4.120 0.000 0.000 0.291 80 V C -0.088 176.080 176.094 0.123 0.000 1.024 80 V CA -0.546 61.889 62.300 0.224 0.000 0.861 80 V CB 1.636 33.562 31.823 0.171 0.000 0.985 80 V HN 0.927 nan 8.190 nan 0.000 0.436 81 R N 4.479 125.052 120.500 0.122 0.000 2.233 81 R HA 0.409 4.750 4.340 0.000 0.000 0.334 81 R C -1.245 175.100 176.300 0.075 0.000 1.037 81 R CA -0.787 55.353 56.100 0.068 0.000 0.920 81 R CB 0.890 31.223 30.300 0.055 0.000 1.137 81 R HN 0.559 nan 8.270 nan 0.000 0.492 82 L N 4.457 125.727 121.223 0.079 0.000 2.276 82 L HA 0.402 4.742 4.340 0.000 0.000 0.286 82 L C -0.473 176.446 176.870 0.081 0.000 1.061 82 L CA 0.336 55.230 54.840 0.090 0.000 0.807 82 L CB 0.774 42.900 42.059 0.112 0.000 1.177 82 L HN 0.459 nan 8.230 nan 0.000 0.429 83 K N 3.056 123.499 120.400 0.072 0.000 2.375 83 K HA 0.640 4.960 4.320 0.000 0.000 0.249 83 K C -0.249 176.395 176.600 0.073 0.000 0.942 83 K CA -0.882 55.445 56.287 0.066 0.000 0.806 83 K CB 1.648 34.181 32.500 0.055 0.000 1.227 83 K HN 0.753 nan 8.250 nan 0.000 0.430 84 G N 0.575 109.421 108.800 0.077 0.000 2.491 84 G HA2 0.366 4.327 3.960 0.000 0.000 0.238 84 G HA3 0.366 4.327 3.960 0.000 0.000 0.238 84 G C 0.697 175.642 174.900 0.074 0.000 1.277 84 G CA 0.561 45.706 45.100 0.075 0.000 0.851 84 G HN 0.777 nan 8.290 nan 0.000 0.573 85 G N 1.122 109.962 108.800 0.068 0.000 2.596 85 G HA2 -0.301 3.659 3.960 0.000 0.000 0.304 85 G HA3 -0.301 3.659 3.960 0.000 0.000 0.304 85 G C 0.207 175.150 174.900 0.071 0.000 1.189 85 G CA 0.670 45.812 45.100 0.070 0.000 0.986 85 G HN 0.995 nan 8.290 nan 0.000 0.548 86 D N 1.835 122.283 120.400 0.081 0.000 2.217 86 D HA 0.442 5.082 4.640 0.000 0.000 0.243 86 D C -0.842 175.500 176.300 0.070 0.000 1.054 86 D CA -1.313 52.730 54.000 0.072 0.000 0.838 86 D CB 2.165 43.008 40.800 0.072 0.000 1.162 86 D HN 0.126 nan 8.370 nan 0.000 0.472 87 P HA -0.075 nan 4.420 nan 0.000 0.222 87 P C 1.091 178.412 177.300 0.035 0.000 1.147 87 P CA 0.661 63.792 63.100 0.051 0.000 0.790 87 P CB 0.263 31.993 31.700 0.049 0.000 0.780 88 M N -0.099 119.515 119.600 0.023 0.000 2.494 88 M HA 0.125 4.605 4.480 0.000 0.000 0.232 88 M C 0.632 176.900 176.300 -0.053 0.000 1.137 88 M CA -0.244 55.052 55.300 -0.008 0.000 1.012 88 M CB -0.593 32.002 32.600 -0.008 0.000 1.567 88 M HN -0.178 nan 8.290 nan 0.000 0.486 89 V N -3.109 116.783 119.914 -0.036 0.000 2.483 89 V HA 0.549 4.669 4.120 0.000 0.000 0.297 89 V C -0.048 176.032 176.094 -0.023 0.000 1.027 89 V CA -0.924 61.277 62.300 -0.166 0.000 0.855 89 V CB 0.911 32.684 31.823 -0.083 0.000 0.995 89 V HN 0.426 nan 8.190 nan 0.000 0.424 90 F N 2.476 122.442 119.950 0.026 0.000 3.034 90 F HA -0.162 4.365 4.527 0.000 0.000 0.286 90 F C 1.536 177.347 175.800 0.019 0.000 0.804 90 F CA 1.244 59.255 58.000 0.019 0.000 1.161 90 F CB -1.685 37.325 39.000 0.016 0.000 1.317 90 F HN 0.852 nan 8.300 nan 0.000 0.453 91 G N -0.964 107.910 108.800 0.122 0.000 3.695 91 G HA2 0.406 4.366 3.960 0.000 0.000 0.277 91 G HA3 0.406 4.366 3.960 0.000 0.000 0.277 91 G C 0.797 175.731 174.900 0.057 0.000 1.001 91 G CA 0.181 45.337 45.100 0.093 0.000 0.837 91 G HN 0.312 nan 8.290 nan 0.000 0.492 92 R N -0.908 119.619 120.500 0.046 0.000 3.875 92 R HA -0.204 4.137 4.340 0.000 0.000 0.321 92 R C 1.826 178.150 176.300 0.041 0.000 1.196 92 R CA 0.439 56.564 56.100 0.042 0.000 0.868 92 R CB -1.762 28.569 30.300 0.052 0.000 1.333 92 R HN 0.414 nan 8.270 nan 0.000 0.522 93 G N 0.103 108.919 108.800 0.027 0.000 2.450 93 G HA2 -0.213 3.748 3.960 0.000 0.000 0.220 93 G HA3 -0.213 3.748 3.960 0.000 0.000 0.220 93 G C 1.471 176.378 174.900 0.010 0.000 1.130 93 G CA 1.029 46.142 45.100 0.020 0.000 0.760 93 G HN 0.490 nan 8.290 nan 0.000 0.557 94 G N 0.691 109.494 108.800 0.005 0.000 2.440 94 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 94 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 94 G C 1.616 176.523 174.900 0.011 0.000 1.154 94 G CA 1.113 46.215 45.100 0.002 0.000 0.767 94 G HN 0.542 nan 8.290 nan 0.000 0.552 95 E N 0.339 120.557 120.200 0.030 0.000 2.072 95 E HA -0.089 4.261 4.350 0.000 0.000 0.191 95 E C 2.431 178.996 176.600 -0.059 0.000 0.985 95 E CA 0.939 57.367 56.400 0.048 0.000 0.801 95 E CB -0.111 29.670 29.700 0.134 0.000 0.750 95 E HN 0.565 nan 8.360 nan 0.000 0.452 96 E N 0.515 120.675 120.200 -0.067 0.000 2.110 96 E HA -0.154 4.196 4.350 0.000 0.000 0.193 96 E C 2.231 178.786 176.600 -0.075 0.000 0.988 96 E CA 0.934 57.234 56.400 -0.167 0.000 0.804 96 E CB 0.053 29.728 29.700 -0.043 0.000 0.745 96 E HN 0.052 nan 8.360 nan 0.000 0.458 97 V N 1.571 121.464 119.914 -0.034 0.000 2.295 97 V HA -0.270 3.851 4.120 0.000 0.000 0.246 97 V C 2.334 178.411 176.094 -0.028 0.000 1.049 97 V CA 1.476 63.761 62.300 -0.025 0.000 1.024 97 V CB -0.437 31.376 31.823 -0.017 0.000 0.648 97 V HN 0.264 nan 8.190 nan 0.000 0.447 98 L N -1.062 120.152 121.223 -0.015 0.000 1.956 98 L HA -0.246 4.094 4.340 0.000 0.000 0.216 98 L C 2.423 179.284 176.870 -0.016 0.000 1.073 98 L CA 2.367 57.205 54.840 -0.003 0.000 0.762 98 L CB -0.773 41.303 42.059 0.027 0.000 0.889 98 L HN 0.395 nan 8.230 nan 0.000 0.433 99 F N 0.472 120.316 119.950 -0.177 0.000 2.147 99 F HA -0.288 4.240 4.527 0.000 0.000 0.301 99 F C 2.160 177.827 175.800 -0.221 0.000 1.084 99 F CA 1.675 59.524 58.000 -0.251 0.000 1.268 99 F CB -0.174 38.477 39.000 -0.581 0.000 1.009 99 F HN -0.067 nan 8.300 nan 0.000 0.486 100 L N -0.645 120.433 121.223 -0.242 0.000 2.179 100 L HA -0.144 4.196 4.340 0.000 0.000 0.208 100 L C 2.358 179.126 176.870 -0.170 0.000 1.096 100 L CA 0.637 55.336 54.840 -0.234 0.000 0.779 100 L CB -0.488 41.540 42.059 -0.051 0.000 0.922 100 L HN 0.220 nan 8.230 nan 0.000 0.443 101 L N -0.740 120.415 121.223 -0.113 0.000 2.044 101 L HA -0.133 4.207 4.340 0.000 0.000 0.205 101 L C 2.678 179.508 176.870 -0.067 0.000 1.075 101 L CA 1.080 55.876 54.840 -0.073 0.000 0.747 101 L CB -0.494 41.535 42.059 -0.049 0.000 0.903 101 L HN 0.153 nan 8.230 nan 0.000 0.435 102 R N -0.662 119.803 120.500 -0.057 0.000 2.200 102 R HA -0.151 4.189 4.340 0.000 0.000 0.234 102 R C 0.774 177.057 176.300 -0.029 0.000 1.127 102 R CA 0.969 57.061 56.100 -0.014 0.000 0.989 102 R CB -0.271 30.060 30.300 0.051 0.000 0.869 102 R HN 0.420 nan 8.270 nan 0.000 0.459 103 H N -1.163 117.719 119.070 -0.313 0.000 2.503 103 H HA 0.244 4.800 4.556 0.000 0.000 0.296 103 H C 0.510 175.728 175.328 -0.183 0.000 1.097 103 H CA 0.002 55.880 56.048 -0.283 0.000 1.055 103 H CB 0.599 30.088 29.762 -0.454 0.000 1.580 103 H HN 0.316 nan 8.280 nan 0.000 0.546 104 G N 0.757 109.527 108.800 -0.050 0.000 2.323 104 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 104 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 104 G C -0.361 174.518 174.900 -0.035 0.000 1.040 104 G CA 0.535 45.608 45.100 -0.044 0.000 0.942 104 G HN 0.299 nan 8.290 nan 0.000 0.506 105 V N 0.698 120.585 119.914 -0.045 0.000 2.407 105 V HA 0.448 4.569 4.120 0.000 0.000 0.291 105 V C -1.759 174.306 176.094 -0.048 0.000 1.018 105 V CA -1.839 60.440 62.300 -0.035 0.000 0.842 105 V CB 2.131 33.936 31.823 -0.029 0.000 0.996 105 V HN 0.167 nan 8.190 nan 0.000 0.426 106 P HA 0.302 nan 4.420 nan 0.000 0.269 106 P C -0.913 176.323 177.300 -0.106 0.000 1.209 106 P CA -0.020 63.036 63.100 -0.074 0.000 0.776 106 P CB 0.779 32.434 31.700 -0.076 0.000 0.876 107 V N 1.519 121.364 119.914 -0.116 0.000 2.760 107 V HA 0.426 4.546 4.120 0.000 0.000 0.309 107 V C -0.361 175.644 176.094 -0.149 0.000 1.077 107 V CA -0.544 61.675 62.300 -0.135 0.000 0.910 107 V CB 2.053 33.831 31.823 -0.074 0.000 1.008 107 V HN 0.531 nan 8.190 nan 0.000 0.424 108 E N 2.641 122.718 120.200 -0.205 0.000 2.216 108 E HA 0.592 4.942 4.350 0.000 0.000 0.260 108 E C -1.569 175.030 176.600 -0.003 0.000 0.880 108 E CA -0.475 55.854 56.400 -0.118 0.000 0.765 108 E CB 2.149 31.740 29.700 -0.181 0.000 1.174 108 E HN 0.499 nan 8.360 nan 0.000 0.417 109 V N 4.290 124.217 119.914 0.022 0.000 2.583 109 V HA 0.204 4.325 4.120 0.000 0.000 0.287 109 V C -0.107 176.032 176.094 0.076 0.000 1.051 109 V CA -0.490 61.840 62.300 0.049 0.000 1.010 109 V CB 1.439 33.279 31.823 0.028 0.000 0.988 109 V HN 0.488 nan 8.190 nan 0.000 0.478 110 V N 7.367 127.336 119.914 0.090 0.000 2.304 110 V HA 0.317 4.437 4.120 0.000 0.000 0.278 110 V C -2.250 173.881 176.094 0.061 0.000 1.018 110 V CA -1.788 60.560 62.300 0.081 0.000 0.814 110 V CB 1.347 33.224 31.823 0.090 0.000 1.021 110 V HN 0.756 nan 8.190 nan 0.000 0.440 111 P HA 0.338 nan 4.420 nan 0.000 0.270 111 P C 0.305 177.634 177.300 0.048 0.000 1.227 111 P CA 0.402 63.530 63.100 0.047 0.000 0.788 111 P CB 0.727 32.452 31.700 0.041 0.000 0.926 112 G N -0.836 107.994 108.800 0.050 0.000 2.727 112 G HA2 0.453 4.413 3.960 0.000 0.000 0.289 112 G HA3 0.453 4.413 3.960 0.000 0.000 0.289 112 G C -1.392 173.537 174.900 0.050 0.000 1.418 112 G CA -0.610 44.520 45.100 0.049 0.000 0.818 112 G HN 0.317 nan 8.290 nan 0.000 0.486 113 V N 1.283 121.224 119.914 0.045 0.000 2.415 113 V HA 0.326 4.446 4.120 0.000 0.000 0.267 113 V C 1.191 177.316 176.094 0.051 0.000 1.042 113 V CA -0.045 62.280 62.300 0.043 0.000 1.000 113 V CB 0.560 32.402 31.823 0.032 0.000 1.015 113 V HN 0.810 nan 8.190 nan 0.000 0.478 114 T N 3.467 118.059 114.554 0.063 0.000 2.898 114 T HA 0.071 4.421 4.350 0.000 0.000 0.301 114 T C 1.488 176.224 174.700 0.060 0.000 1.049 114 T CA 0.197 62.344 62.100 0.080 0.000 1.095 114 T CB 1.003 69.939 68.868 0.114 0.000 0.976 114 T HN 0.960 nan 8.240 nan 0.000 0.539 115 S N 3.712 119.449 115.700 0.062 0.000 2.474 115 S HA -0.026 4.444 4.470 0.000 0.000 0.235 115 S C 2.086 176.697 174.600 0.018 0.000 0.997 115 S CA 0.599 58.820 58.200 0.036 0.000 0.949 115 S CB -0.611 62.609 63.200 0.033 0.000 0.766 115 S HN 0.723 nan 8.310 nan 0.000 0.517 116 L N 0.121 121.364 121.223 0.033 0.000 2.187 116 L HA 0.072 4.412 4.340 0.000 0.000 0.213 116 L C 1.737 178.568 176.870 -0.065 0.000 1.100 116 L CA 1.048 55.887 54.840 -0.002 0.000 0.765 116 L CB -0.402 41.700 42.059 0.072 0.000 0.904 116 L HN 0.369 nan 8.230 nan 0.000 0.437 117 L N -1.038 120.165 121.223 -0.034 0.000 2.769 117 L HA 0.229 4.569 4.340 0.000 0.000 0.240 117 L C 1.866 178.723 176.870 -0.023 0.000 1.163 117 L CA -0.224 54.586 54.840 -0.051 0.000 0.962 117 L CB 0.064 42.107 42.059 -0.027 0.000 1.258 117 L HN 0.054 nan 8.230 nan 0.000 0.513 118 A N -0.355 122.458 122.820 -0.012 0.000 2.275 118 A HA -0.007 4.314 4.320 0.000 0.000 0.212 118 A C 2.208 179.792 177.584 0.001 0.000 1.201 118 A CA 0.889 52.926 52.037 0.000 0.000 0.843 118 A CB -0.125 18.880 19.000 0.009 0.000 0.873 118 A HN 0.407 nan 8.150 nan 0.000 0.492 119 S N -1.894 113.801 115.700 -0.009 0.000 2.496 119 S HA 0.330 4.800 4.470 0.000 0.000 0.224 119 S C 1.619 176.235 174.600 0.027 0.000 0.996 119 S CA 1.194 59.396 58.200 0.002 0.000 0.927 119 S CB -0.234 62.957 63.200 -0.016 0.000 0.774 119 S HN 1.739 nan 8.310 nan 0.000 0.524 120 G N 0.896 109.712 108.800 0.026 0.000 2.234 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 120 G C 0.017 174.996 174.900 0.131 0.000 0.987 120 G CA 0.346 45.483 45.100 0.061 0.000 0.625 120 G HN 0.552 nan 8.290 nan 0.000 0.532 121 L N 2.464 123.738 121.223 0.085 0.000 2.439 121 L HA 0.384 4.725 4.340 0.000 0.000 0.269 121 L C -1.327 175.537 176.870 -0.010 0.000 1.179 121 L CA -1.671 53.202 54.840 0.055 0.000 0.828 121 L CB 0.522 42.549 42.059 -0.052 0.000 1.106 121 L HN 0.020 nan 8.230 nan 0.000 0.467 122 P HA 0.120 nan 4.420 nan 0.000 0.277 122 P C 0.656 177.906 177.300 -0.082 0.000 1.354 122 P CA -0.243 62.840 63.100 -0.029 0.000 0.891 122 P CB 0.726 32.427 31.700 0.003 0.000 1.058 123 L N 2.017 123.164 121.223 -0.126 0.000 2.191 123 L HA -0.051 4.290 4.340 0.000 0.000 0.212 123 L C 1.393 178.251 176.870 -0.020 0.000 1.103 123 L CA 1.379 56.113 54.840 -0.176 0.000 0.769 123 L CB -0.806 40.941 42.059 -0.521 0.000 0.908 123 L HN 0.425 nan 8.230 nan 0.000 0.438 124 T N -3.028 111.554 114.554 0.046 0.000 2.856 124 T HA 0.569 4.919 4.350 0.000 0.000 0.283 124 T C -0.960 173.842 174.700 0.170 0.000 1.008 124 T CA -0.672 61.504 62.100 0.127 0.000 0.997 124 T CB 2.437 71.396 68.868 0.152 0.000 0.992 124 T HN 0.158 nan 8.240 nan 0.000 0.454 125 H N 0.504 119.594 119.070 0.033 0.000 3.123 125 H HA 0.397 4.954 4.556 0.000 0.000 0.346 125 H C -0.484 174.862 175.328 0.029 0.000 1.138 125 H CA -0.620 55.437 56.048 0.015 0.000 1.273 125 H CB 1.546 31.288 29.762 -0.033 0.000 1.926 125 H HN 0.899 nan 8.280 nan 0.000 0.524 126 R N 2.561 122.851 120.500 -0.349 0.000 2.494 126 R HA 0.176 4.516 4.340 0.000 0.000 0.291 126 R C 0.923 177.159 176.300 -0.107 0.000 0.953 126 R CA 1.969 57.938 56.100 -0.218 0.000 1.098 126 R CB -0.430 29.703 30.300 -0.279 0.000 0.911 126 R HN 1.074 nan 8.270 nan 0.000 0.407 127 G N 3.202 111.984 108.800 -0.030 0.000 2.234 127 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 127 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 127 G C 0.478 175.406 174.900 0.047 0.000 0.987 127 G CA 0.488 45.591 45.100 0.004 0.000 0.625 127 G HN 0.560 nan 8.290 nan 0.000 0.532 128 L N -0.919 120.356 121.223 0.086 0.000 2.526 128 L HA 0.696 5.036 4.340 0.000 0.000 0.210 128 L C 1.110 178.047 176.870 0.111 0.000 1.048 128 L CA 0.878 55.775 54.840 0.095 0.000 0.852 128 L CB 0.368 42.495 42.059 0.113 0.000 1.128 128 L HN 0.701 nan 8.230 nan 0.000 0.482 129 A N -0.569 122.338 122.820 0.145 0.000 2.491 129 A HA 0.444 4.764 4.320 0.000 0.000 0.293 129 A C -0.527 177.188 177.584 0.218 0.000 1.047 129 A CA -0.530 51.614 52.037 0.178 0.000 0.735 129 A CB 0.338 19.404 19.000 0.110 0.000 1.281 129 A HN 0.363 nan 8.150 nan 0.000 0.398 130 H N 1.506 120.608 119.070 0.053 0.000 2.520 130 H HA 0.499 5.055 4.556 0.000 0.000 0.284 130 H C 0.377 175.745 175.328 0.065 0.000 1.037 130 H CA 0.233 56.310 56.048 0.049 0.000 1.168 130 H CB 0.422 30.198 29.762 0.023 0.000 1.497 130 H HN 1.175 nan 8.280 nan 0.000 0.547 131 G N 0.416 109.137 108.800 -0.132 0.000 2.506 131 G HA2 0.417 4.377 3.960 0.000 0.000 0.292 131 G HA3 0.417 4.377 3.960 0.000 0.000 0.292 131 G C -1.898 173.033 174.900 0.051 0.000 1.425 131 G CA -0.687 44.352 45.100 -0.102 0.000 0.788 131 G HN 0.284 nan 8.290 nan 0.000 0.490 132 F N -1.614 118.297 119.950 -0.065 0.000 2.685 132 F HA 0.957 5.484 4.527 0.000 0.000 0.315 132 F C -0.344 175.464 175.800 0.013 0.000 1.126 132 F CA -1.220 56.762 58.000 -0.030 0.000 0.950 132 F CB 1.491 40.481 39.000 -0.017 0.000 1.360 132 F HN 1.179 nan 8.300 nan 0.000 0.469 133 A N 0.858 123.774 122.820 0.159 0.000 2.498 133 A HA 0.977 5.297 4.320 0.000 0.000 0.298 133 A C -1.638 176.093 177.584 0.246 0.000 1.075 133 A CA -0.490 51.625 52.037 0.130 0.000 0.714 133 A CB 1.353 20.518 19.000 0.275 0.000 1.299 133 A HN 1.938 nan 8.150 nan 0.000 0.407 134 A N 0.312 123.257 122.820 0.209 0.000 2.374 134 A HA 0.791 5.112 4.320 0.000 0.000 0.305 134 A C -1.120 176.497 177.584 0.056 0.000 1.053 134 A CA -0.556 51.591 52.037 0.183 0.000 0.726 134 A CB 1.449 20.701 19.000 0.421 0.000 1.229 134 A HN 2.145 nan 8.150 nan 0.000 0.431 135 V N 1.523 121.306 119.914 -0.218 0.000 3.049 135 V HA 0.777 4.897 4.120 0.000 0.000 0.309 135 V C -0.205 175.705 176.094 -0.306 0.000 1.148 135 V CA -0.232 61.859 62.300 -0.348 0.000 0.990 135 V CB 2.412 33.711 31.823 -0.872 0.000 1.039 135 V HN 1.212 nan 8.190 nan 0.000 0.430 136 S N 2.809 118.438 115.700 -0.117 0.000 2.541 136 S HA 0.564 5.034 4.470 0.000 0.000 0.283 136 S C 1.062 175.631 174.600 -0.051 0.000 1.196 136 S CA 0.236 58.355 58.200 -0.134 0.000 1.062 136 S CB 1.385 64.615 63.200 0.049 0.000 1.009 136 S HN 1.312 nan 8.310 nan 0.000 0.502 137 G N 2.526 111.304 108.800 -0.037 0.000 2.813 137 G HA2 0.270 4.231 3.960 0.000 0.000 0.209 137 G HA3 0.270 4.231 3.960 0.000 0.000 0.209 137 G C -0.236 174.610 174.900 -0.091 0.000 1.150 137 G CA 0.144 45.254 45.100 0.017 0.000 0.785 137 G HN 0.607 nan 8.290 nan 0.000 0.535 138 V N 0.988 120.850 119.914 -0.087 0.000 2.623 138 V HA 0.428 4.548 4.120 0.000 0.000 0.304 138 V C -0.270 175.792 176.094 -0.053 0.000 1.054 138 V CA -0.842 61.380 62.300 -0.131 0.000 0.882 138 V CB 1.990 33.738 31.823 -0.125 0.000 1.002 138 V HN 0.072 nan 8.190 nan 0.000 0.424 139 L N 2.245 123.435 121.223 -0.056 0.000 2.448 139 L HA 0.565 4.905 4.340 0.000 0.000 0.258 139 L C 0.175 177.041 176.870 -0.006 0.000 1.104 139 L CA -0.960 53.880 54.840 -0.000 0.000 0.800 139 L CB 0.951 43.020 42.059 0.017 0.000 1.241 139 L HN 0.573 nan 8.230 nan 0.000 0.472 140 E N 0.763 120.971 120.200 0.014 0.000 2.328 140 E HA 0.348 4.699 4.350 0.000 0.000 0.265 140 E C 0.656 177.253 176.600 -0.003 0.000 1.057 140 E CA 0.950 57.354 56.400 0.005 0.000 0.916 140 E CB 0.369 30.079 29.700 0.015 0.000 0.993 140 E HN 0.747 nan 8.360 nan 0.000 0.446 141 G N 2.047 110.837 108.800 -0.016 0.000 2.255 141 G HA2 -0.109 3.851 3.960 0.000 0.000 0.196 141 G HA3 -0.109 3.851 3.960 0.000 0.000 0.196 141 G C 0.959 175.841 174.900 -0.030 0.000 0.998 141 G CA -0.094 44.996 45.100 -0.017 0.000 0.656 141 G HN 1.295 nan 8.290 nan 0.000 0.490 142 G N -0.682 108.088 108.800 -0.049 0.000 2.176 142 G HA2 0.204 4.165 3.960 0.000 0.000 0.253 142 G HA3 0.204 4.165 3.960 0.000 0.000 0.253 142 G C 1.454 176.275 174.900 -0.131 0.000 0.979 142 G CA 1.053 46.099 45.100 -0.090 0.000 0.641 142 G HN 2.046 nan 8.290 nan 0.000 0.530 143 G N -1.010 107.744 108.800 -0.076 0.000 2.621 143 G HA2 0.505 4.465 3.960 0.000 0.000 0.271 143 G HA3 0.505 4.465 3.960 0.000 0.000 0.271 143 G C -0.284 174.533 174.900 -0.137 0.000 1.236 143 G CA -0.617 44.459 45.100 -0.040 0.000 0.958 143 G HN 0.261 nan 8.290 nan 0.000 0.512 144 Y N 0.977 121.183 120.300 -0.157 0.000 2.308 144 Y HA 0.349 4.899 4.550 0.000 0.000 0.329 144 Y C -1.191 174.691 175.900 -0.029 0.000 1.111 144 Y CA -1.734 56.229 58.100 -0.229 0.000 1.179 144 Y CB 1.164 39.278 38.460 -0.577 0.000 1.201 144 Y HN 0.312 nan 8.280 nan 0.000 0.483 145 P HA 0.020 nan 4.420 nan 0.000 0.274 145 P C -0.929 176.570 177.300 0.333 0.000 1.231 145 P CA -0.336 62.899 63.100 0.226 0.000 0.790 145 P CB 1.164 32.971 31.700 0.178 0.000 0.951 146 D N 1.707 122.275 120.400 0.281 0.000 2.380 146 D HA 0.111 4.752 4.640 0.000 0.000 0.230 146 D C 0.860 177.349 176.300 0.317 0.000 1.154 146 D CA -0.260 53.903 54.000 0.272 0.000 0.859 146 D CB 0.020 40.941 40.800 0.202 0.000 1.045 146 D HN 0.203 nan 8.370 nan 0.000 0.495 147 L N 3.483 124.877 121.223 0.284 0.000 2.509 147 L HA 0.129 4.469 4.340 0.000 0.000 0.222 147 L C 2.418 179.429 176.870 0.236 0.000 1.123 147 L CA -0.129 54.883 54.840 0.288 0.000 0.856 147 L CB -0.192 41.963 42.059 0.161 0.000 0.985 147 L HN 0.450 nan 8.230 nan 0.000 0.456 148 R N 1.393 121.977 120.500 0.140 0.000 2.113 148 R HA -0.193 4.147 4.340 0.000 0.000 0.244 148 R C -0.434 175.861 176.300 -0.009 0.000 1.142 148 R CA 1.987 58.120 56.100 0.054 0.000 0.953 148 R CB -1.101 29.217 30.300 0.031 0.000 0.860 148 R HN 0.245 nan 8.270 nan 0.000 0.438 149 P HA -0.095 nan 4.420 nan 0.000 0.222 149 P C 0.308 177.319 177.300 -0.481 0.000 1.147 149 P CA 1.267 64.160 63.100 -0.344 0.000 0.790 149 P CB 0.047 31.421 31.700 -0.543 0.000 0.780 150 F N -1.442 118.505 119.950 -0.006 0.000 2.694 150 F HA 0.350 4.877 4.527 0.000 0.000 0.292 150 F C 2.338 178.115 175.800 -0.038 0.000 1.121 150 F CA 0.206 58.194 58.000 -0.020 0.000 1.352 150 F CB -1.196 37.799 39.000 -0.008 0.000 1.107 150 F HN -0.207 nan 8.300 nan 0.000 0.597 151 A N 0.679 123.579 122.820 0.132 0.000 1.985 151 A HA -0.242 4.079 4.320 0.000 0.000 0.223 151 A C 1.998 179.589 177.584 0.012 0.000 1.189 151 A CA 1.883 53.949 52.037 0.047 0.000 0.658 151 A CB -0.411 18.601 19.000 0.019 0.000 0.820 151 A HN 0.208 nan 8.150 nan 0.000 0.464 152 R N -1.016 119.489 120.500 0.008 0.000 2.509 152 R HA 0.276 4.616 4.340 0.000 0.000 0.300 152 R C -0.222 176.080 176.300 0.002 0.000 0.985 152 R CA -0.169 55.930 56.100 -0.001 0.000 1.092 152 R CB -0.641 29.656 30.300 -0.005 0.000 1.237 152 R HN 0.330 nan 8.270 nan 0.000 0.546 153 V N 3.051 122.970 119.914 0.009 0.000 2.655 153 V HA 0.016 4.136 4.120 0.000 0.000 0.300 153 V C -1.090 175.007 176.094 0.005 0.000 1.044 153 V CA -0.830 61.470 62.300 -0.001 0.000 1.095 153 V CB 1.012 32.847 31.823 0.021 0.000 0.952 153 V HN 0.051 nan 8.190 nan 0.000 0.485 154 P HA -0.125 nan 4.420 nan 0.000 0.217 154 P C 0.489 177.800 177.300 0.019 0.000 1.162 154 P CA 1.386 64.504 63.100 0.030 0.000 0.901 154 P CB 0.047 31.783 31.700 0.060 0.000 0.793 155 T N 0.458 115.035 114.554 0.038 0.000 2.786 155 T HA 0.495 4.845 4.350 0.000 0.000 0.283 155 T C -0.717 174.011 174.700 0.047 0.000 0.992 155 T CA -0.416 61.702 62.100 0.030 0.000 0.954 155 T CB 0.778 69.680 68.868 0.057 0.000 0.934 155 T HN -0.221 nan 8.240 nan 0.000 0.440 156 L N 5.379 126.576 121.223 -0.044 0.000 2.333 156 L HA 0.747 5.088 4.340 0.000 0.000 0.280 156 L C -1.093 175.682 176.870 -0.158 0.000 1.004 156 L CA -0.597 54.200 54.840 -0.071 0.000 0.820 156 L CB 1.530 43.503 42.059 -0.144 0.000 1.247 156 L HN 0.417 nan 8.230 nan 0.000 0.416 157 V N 5.677 125.536 119.914 -0.092 0.000 2.448 157 V HA 0.562 4.683 4.120 0.000 0.000 0.295 157 V C -0.457 175.521 176.094 -0.192 0.000 1.025 157 V CA -0.727 61.489 62.300 -0.140 0.000 0.859 157 V CB 1.766 33.561 31.823 -0.047 0.000 0.988 157 V HN 0.505 nan 8.190 nan 0.000 0.431 158 V N 6.317 126.093 119.914 -0.229 0.000 2.417 158 V HA 0.501 4.621 4.120 0.000 0.000 0.291 158 V C -0.115 175.915 176.094 -0.107 0.000 1.024 158 V CA -0.435 61.754 62.300 -0.185 0.000 0.861 158 V CB 1.656 33.395 31.823 -0.141 0.000 0.985 158 V HN 0.618 nan 8.190 nan 0.000 0.436 159 L N 4.938 126.002 121.223 -0.266 0.000 2.334 159 L HA 0.547 4.888 4.340 0.000 0.000 0.272 159 L C 0.693 177.466 176.870 -0.161 0.000 1.020 159 L CA -0.876 53.807 54.840 -0.261 0.000 0.812 159 L CB 1.593 43.317 42.059 -0.558 0.000 1.264 159 L HN 0.695 nan 8.230 nan 0.000 0.439 160 M N 1.191 120.747 119.600 -0.075 0.000 2.503 160 M HA -0.195 4.285 4.480 0.000 0.000 0.199 160 M C 0.661 176.971 176.300 0.017 0.000 0.466 160 M CA 0.864 56.145 55.300 -0.032 0.000 0.510 160 M CB -1.519 31.047 32.600 -0.058 0.000 1.858 160 M HN 0.900 nan 8.290 nan 0.000 0.799 161 G N -1.204 107.658 108.800 0.104 0.000 3.575 161 G HA2 0.404 4.364 3.960 0.000 0.000 0.273 161 G HA3 0.404 4.364 3.960 0.000 0.000 0.273 161 G C 0.810 175.834 174.900 0.207 0.000 1.053 161 G CA 0.175 45.403 45.100 0.214 0.000 0.803 161 G HN 0.341 nan 8.290 nan 0.000 0.528 162 V N 1.372 121.346 119.914 0.100 0.000 2.255 162 V HA -0.022 4.099 4.120 0.000 0.000 0.243 162 V C 3.067 179.137 176.094 -0.040 0.000 1.038 162 V CA 2.389 64.685 62.300 -0.005 0.000 1.008 162 V CB -0.854 30.940 31.823 -0.048 0.000 0.645 162 V HN 0.357 nan 8.190 nan 0.000 0.449 163 G N -0.063 108.722 108.800 -0.024 0.000 2.475 163 G HA2 -0.244 3.717 3.960 0.000 0.000 0.220 163 G HA3 -0.244 3.717 3.960 0.000 0.000 0.220 163 G C 1.497 176.408 174.900 0.019 0.000 1.125 163 G CA 0.565 45.651 45.100 -0.024 0.000 0.755 163 G HN 0.496 nan 8.290 nan 0.000 0.565 164 R N 0.024 120.562 120.500 0.064 0.000 2.552 164 R HA 0.191 4.531 4.340 0.000 0.000 0.314 164 R C 2.172 178.645 176.300 0.289 0.000 1.041 164 R CA -0.183 56.023 56.100 0.176 0.000 1.076 164 R CB 0.244 30.627 30.300 0.138 0.000 1.290 164 R HN 0.468 nan 8.270 nan 0.000 0.563 165 R N -0.331 120.266 120.500 0.162 0.000 2.105 165 R HA -0.098 4.242 4.340 0.000 0.000 0.239 165 R C 1.399 177.836 176.300 0.229 0.000 1.135 165 R CA 1.481 57.663 56.100 0.136 0.000 0.967 165 R CB -0.792 29.389 30.300 -0.200 0.000 0.861 165 R HN -0.023 nan 8.270 nan 0.000 0.442 166 V N 0.555 120.578 119.914 0.182 0.000 2.261 166 V HA -0.218 3.902 4.120 0.000 0.000 0.246 166 V C 2.217 178.466 176.094 0.258 0.000 1.047 166 V CA 1.984 64.395 62.300 0.184 0.000 1.015 166 V CB -0.788 31.116 31.823 0.136 0.000 0.642 166 V HN 0.494 nan 8.190 nan 0.000 0.446 167 W N 0.522 121.913 121.300 0.151 0.000 2.358 167 W HA -0.175 4.486 4.660 0.000 0.000 0.303 167 W C 2.209 178.842 176.519 0.190 0.000 1.208 167 W CA 1.806 59.246 57.345 0.158 0.000 1.274 167 W CB -0.198 29.389 29.460 0.212 0.000 1.138 167 W HN 0.177 nan 8.180 nan 0.000 0.515 168 I N 0.629 121.534 120.570 0.557 0.000 2.226 168 I HA -0.322 3.848 4.170 0.000 0.000 0.245 168 I C 2.616 178.825 176.117 0.152 0.000 1.100 168 I CA 1.546 63.073 61.300 0.378 0.000 1.374 168 I CB -0.989 37.366 38.000 0.591 0.000 1.057 168 I HN 0.113 nan 8.210 nan 0.000 0.413 169 A N 0.641 123.644 122.820 0.306 0.000 1.873 169 A HA -0.204 4.116 4.320 0.000 0.000 0.215 169 A C 2.314 179.922 177.584 0.039 0.000 1.186 169 A CA 1.506 53.687 52.037 0.241 0.000 0.616 169 A CB -0.436 18.777 19.000 0.355 0.000 0.823 169 A HN 0.281 nan 8.150 nan 0.000 0.442 170 K N -0.705 119.682 120.400 -0.022 0.000 2.063 170 K HA -0.210 4.110 4.320 0.000 0.000 0.208 170 K C 2.114 178.592 176.600 -0.204 0.000 1.048 170 K CA 1.671 57.896 56.287 -0.102 0.000 0.928 170 K CB -0.088 32.340 32.500 -0.118 0.000 0.713 170 K HN 0.501 nan 8.250 nan 0.000 0.442 171 E N 1.216 121.189 120.200 -0.378 0.000 2.072 171 E HA -0.100 4.251 4.350 0.000 0.000 0.191 171 E C 1.787 178.253 176.600 -0.225 0.000 0.985 171 E CA 1.007 57.143 56.400 -0.439 0.000 0.801 171 E CB -0.122 29.062 29.700 -0.860 0.000 0.750 171 E HN 0.189 nan 8.360 nan 0.000 0.452 172 L N -0.025 121.103 121.223 -0.159 0.000 2.093 172 L HA -0.129 4.211 4.340 0.000 0.000 0.208 172 L C 2.417 179.245 176.870 -0.070 0.000 1.085 172 L CA 0.763 55.545 54.840 -0.096 0.000 0.755 172 L CB -0.323 41.678 42.059 -0.098 0.000 0.904 172 L HN 0.233 nan 8.230 nan 0.000 0.435 173 L N -0.533 120.653 121.223 -0.061 0.000 2.093 173 L HA -0.207 4.133 4.340 0.000 0.000 0.208 173 L C 2.799 179.640 176.870 -0.048 0.000 1.085 173 L CA 1.068 55.885 54.840 -0.039 0.000 0.755 173 L CB -0.454 41.591 42.059 -0.023 0.000 0.904 173 L HN 0.289 nan 8.230 nan 0.000 0.435 174 R N 0.838 121.293 120.500 -0.075 0.000 2.075 174 R HA -0.135 4.205 4.340 0.000 0.000 0.232 174 R C 2.100 178.369 176.300 -0.053 0.000 1.126 174 R CA 1.229 57.287 56.100 -0.069 0.000 0.963 174 R CB -0.182 30.058 30.300 -0.099 0.000 0.858 174 R HN 0.298 nan 8.270 nan 0.000 0.435 175 L N -0.129 121.059 121.223 -0.058 0.000 2.622 175 L HA 0.123 4.463 4.340 0.000 0.000 0.233 175 L C 1.140 177.993 176.870 -0.028 0.000 1.156 175 L CA 0.801 55.618 54.840 -0.038 0.000 0.866 175 L CB 0.281 42.319 42.059 -0.034 0.000 0.980 175 L HN 0.710 nan 8.230 nan 0.000 0.448 176 G N -0.448 108.335 108.800 -0.029 0.000 2.184 176 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 176 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 176 G C 0.324 175.213 174.900 -0.018 0.000 0.995 176 G CA -0.576 44.513 45.100 -0.020 0.000 0.651 176 G HN 0.270 nan 8.290 nan 0.000 0.511 177 R N 0.627 121.113 120.500 -0.023 0.000 2.641 177 R HA 0.332 4.672 4.340 0.000 0.000 0.269 177 R C -0.175 176.118 176.300 -0.011 0.000 1.074 177 R CA -0.446 55.642 56.100 -0.021 0.000 1.133 177 R CB 0.468 30.746 30.300 -0.037 0.000 1.029 177 R HN 0.186 nan 8.270 nan 0.000 0.488 178 D N 3.638 124.035 120.400 -0.006 0.000 2.412 178 D HA -0.012 4.628 4.640 0.000 0.000 0.257 178 D C -1.320 174.987 176.300 0.012 0.000 1.217 178 D CA -1.722 52.280 54.000 0.003 0.000 0.897 178 D CB 1.027 41.831 40.800 0.005 0.000 1.132 178 D HN 0.262 nan 8.370 nan 0.000 0.493 179 P HA -0.131 nan 4.420 nan 0.000 0.223 179 P C 0.798 178.121 177.300 0.038 0.000 1.144 179 P CA 0.668 63.785 63.100 0.028 0.000 0.783 179 P CB 0.417 32.130 31.700 0.022 0.000 0.771 180 R N 0.049 120.567 120.500 0.030 0.000 2.334 180 R HA 0.132 4.473 4.340 0.000 0.000 0.216 180 R C 0.932 177.254 176.300 0.036 0.000 0.905 180 R CA -0.173 55.947 56.100 0.034 0.000 1.064 180 R CB -0.357 29.958 30.300 0.025 0.000 1.046 180 R HN 0.412 nan 8.270 nan 0.000 0.508 181 E N 3.586 123.805 120.200 0.032 0.000 2.529 181 E HA -0.009 4.342 4.350 0.000 0.000 0.259 181 E C -2.055 174.572 176.600 0.045 0.000 0.966 181 E CA -1.358 55.057 56.400 0.026 0.000 0.937 181 E CB 0.691 30.397 29.700 0.009 0.000 0.923 181 E HN -0.047 nan 8.360 nan 0.000 0.468 182 P HA 0.054 nan 4.420 nan 0.000 0.280 182 P C -0.860 176.477 177.300 0.061 0.000 1.244 182 P CA -0.244 62.895 63.100 0.064 0.000 0.784 182 P CB 1.337 33.068 31.700 0.052 0.000 0.913 183 T N 0.846 115.466 114.554 0.111 0.000 2.906 183 T HA 0.677 5.027 4.350 0.000 0.000 0.295 183 T C -1.152 173.606 174.700 0.097 0.000 1.075 183 T CA -0.850 61.315 62.100 0.109 0.000 1.005 183 T CB 1.456 70.491 68.868 0.279 0.000 1.136 183 T HN 0.275 nan 8.240 nan 0.000 0.498 184 L N 1.470 122.706 121.223 0.023 0.000 2.410 184 L HA 0.802 5.143 4.340 0.000 0.000 0.270 184 L C -1.965 174.856 176.870 -0.083 0.000 0.983 184 L CA -0.805 53.998 54.840 -0.062 0.000 0.822 184 L CB 1.548 43.525 42.059 -0.136 0.000 1.285 184 L HN 0.789 nan 8.230 nan 0.000 0.409 185 F N 4.241 124.160 119.950 -0.051 0.000 2.443 185 F HA 0.684 5.211 4.527 0.000 0.000 0.335 185 F C -0.196 175.557 175.800 -0.078 0.000 1.104 185 F CA -0.540 57.419 58.000 -0.068 0.000 1.013 185 F CB 2.107 40.992 39.000 -0.191 0.000 1.136 185 F HN 0.126 nan 8.300 nan 0.000 0.470 186 V N 3.293 123.282 119.914 0.125 0.000 2.380 186 V HA 0.259 4.379 4.120 0.000 0.000 0.286 186 V C -0.431 175.701 176.094 0.063 0.000 1.015 186 V CA -1.026 61.308 62.300 0.057 0.000 0.834 186 V CB 1.138 32.973 31.823 0.020 0.000 1.009 186 V HN 0.686 nan 8.190 nan 0.000 0.428 187 E N 3.567 123.795 120.200 0.046 0.000 2.331 187 E HA 0.466 4.816 4.350 0.000 0.000 0.272 187 E C -0.028 176.585 176.600 0.021 0.000 1.036 187 E CA -0.727 55.690 56.400 0.029 0.000 0.864 187 E CB 0.605 30.308 29.700 0.004 0.000 1.035 187 E HN 0.452 nan 8.360 nan 0.000 0.408 188 R N 0.635 121.147 120.500 0.020 0.000 3.034 188 R HA -0.232 4.108 4.340 0.000 0.000 0.237 188 R C -0.282 176.029 176.300 0.018 0.000 0.861 188 R CA 0.189 56.300 56.100 0.018 0.000 0.588 188 R CB -1.806 28.501 30.300 0.013 0.000 1.035 188 R HN 0.581 nan 8.270 nan 0.000 0.488 189 A N 1.182 124.013 122.820 0.020 0.000 2.555 189 A HA 0.256 4.576 4.320 0.000 0.000 0.233 189 A C 1.473 179.066 177.584 0.015 0.000 1.060 189 A CA 0.684 52.731 52.037 0.017 0.000 0.759 189 A CB 0.208 19.218 19.000 0.015 0.000 0.995 189 A HN 1.462 nan 8.150 nan 0.000 0.506 190 S N -0.470 115.238 115.700 0.013 0.000 3.084 190 S HA -0.224 4.246 4.470 0.000 0.000 0.277 190 S C 0.383 174.988 174.600 0.009 0.000 1.295 190 S CA 2.207 60.413 58.200 0.011 0.000 1.170 190 S CB -2.775 60.432 63.200 0.012 0.000 1.412 190 S HN 2.712 nan 8.310 nan 0.000 0.669 191 T N -2.184 112.376 114.554 0.010 0.000 2.938 191 T HA 0.801 5.151 4.350 0.000 0.000 0.285 191 T C -2.286 172.418 174.700 0.007 0.000 1.028 191 T CA -1.214 60.892 62.100 0.008 0.000 1.005 191 T CB 1.510 70.384 68.868 0.010 0.000 1.157 191 T HN -0.025 nan 8.240 nan 0.000 0.550 192 P HA 0.236 nan 4.420 nan 0.000 0.241 192 P C 0.512 177.814 177.300 0.004 0.000 1.191 192 P CA 0.459 63.561 63.100 0.004 0.000 0.771 192 P CB 0.053 31.754 31.700 0.002 0.000 0.929 193 K N -0.109 120.293 120.400 0.005 0.000 2.397 193 K HA 0.085 4.405 4.320 0.000 0.000 0.202 193 K C 0.431 177.034 176.600 0.006 0.000 1.022 193 K CA -0.195 56.094 56.287 0.004 0.000 1.141 193 K CB 0.286 32.787 32.500 0.002 0.000 0.857 193 K HN 0.222 nan 8.250 nan 0.000 0.514 194 E N 2.408 122.613 120.200 0.009 0.000 2.480 194 E HA -0.048 4.302 4.350 0.000 0.000 0.258 194 E C -0.605 176.004 176.600 0.014 0.000 0.984 194 E CA 0.293 56.701 56.400 0.012 0.000 0.930 194 E CB 0.528 30.237 29.700 0.014 0.000 0.936 194 E HN 0.056 nan 8.360 nan 0.000 0.466 195 R N 4.192 124.700 120.500 0.014 0.000 2.514 195 R HA 0.287 4.627 4.340 0.000 0.000 0.296 195 R C -0.967 175.343 176.300 0.018 0.000 1.012 195 R CA -0.692 55.418 56.100 0.016 0.000 0.897 195 R CB 0.953 31.255 30.300 0.005 0.000 1.184 195 R HN 0.527 nan 8.270 nan 0.000 0.440 196 R N 2.909 123.423 120.500 0.023 0.000 2.312 196 R HA 0.431 4.772 4.340 0.000 0.000 0.311 196 R C -0.837 175.462 176.300 -0.001 0.000 1.004 196 R CA -0.821 55.270 56.100 -0.017 0.000 0.902 196 R CB 2.048 32.320 30.300 -0.046 0.000 1.073 196 R HN 0.195 nan 8.270 nan 0.000 0.457 197 V N 4.053 123.956 119.914 -0.018 0.000 2.376 197 V HA 0.204 4.324 4.120 0.000 0.000 0.287 197 V C -0.694 175.434 176.094 0.055 0.000 1.015 197 V CA -0.983 61.353 62.300 0.060 0.000 0.834 197 V CB 1.199 33.041 31.823 0.031 0.000 1.001 197 V HN 0.732 nan 8.190 nan 0.000 0.428 198 H N 2.584 121.720 119.070 0.109 0.000 2.487 198 H HA 0.884 5.440 4.556 0.000 0.000 0.333 198 H C 0.257 175.658 175.328 0.122 0.000 1.114 198 H CA 0.341 56.457 56.048 0.114 0.000 1.310 198 H CB 1.642 31.447 29.762 0.072 0.000 1.462 198 H HN 0.973 nan 8.280 nan 0.000 0.516 199 A N 2.149 125.122 122.820 0.255 0.000 2.597 199 A HA 0.539 4.860 4.320 0.000 0.000 0.292 199 A C -0.861 176.838 177.584 0.192 0.000 1.057 199 A CA -1.034 51.125 52.037 0.204 0.000 0.674 199 A CB 1.326 20.454 19.000 0.214 0.000 1.278 199 A HN 0.676 nan 8.150 nan 0.000 0.416 200 R N 0.462 121.052 120.500 0.150 0.000 2.532 200 R HA 0.407 4.748 4.340 0.000 0.000 0.272 200 R C 1.056 177.454 176.300 0.164 0.000 1.032 200 R CA -0.818 55.361 56.100 0.131 0.000 1.089 200 R CB 0.701 31.055 30.300 0.090 0.000 1.098 200 R HN 0.679 nan 8.270 nan 0.000 0.526 201 L N 2.702 124.018 121.223 0.155 0.000 1.990 201 L HA -0.271 4.069 4.340 0.000 0.000 0.213 201 L C 2.232 179.197 176.870 0.158 0.000 1.072 201 L CA 2.148 57.101 54.840 0.188 0.000 0.755 201 L CB -0.628 41.498 42.059 0.112 0.000 0.889 201 L HN 0.813 nan 8.230 nan 0.000 0.432 202 E N -1.029 119.233 120.200 0.102 0.000 2.130 202 E HA -0.296 4.054 4.350 0.000 0.000 0.196 202 E C 1.779 178.428 176.600 0.081 0.000 0.998 202 E CA 1.748 58.195 56.400 0.078 0.000 0.806 202 E CB -0.701 29.031 29.700 0.053 0.000 0.738 202 E HN 0.700 nan 8.360 nan 0.000 0.459 203 E N 0.791 121.044 120.200 0.090 0.000 2.110 203 E HA -0.137 4.213 4.350 0.000 0.000 0.193 203 E C 2.287 178.933 176.600 0.077 0.000 0.988 203 E CA 1.362 57.806 56.400 0.075 0.000 0.804 203 E CB 0.033 29.780 29.700 0.077 0.000 0.745 203 E HN 0.169 nan 8.360 nan 0.000 0.458 204 V N 1.299 121.289 119.914 0.128 0.000 2.379 204 V HA -0.209 3.911 4.120 0.000 0.000 0.245 204 V C 2.306 178.464 176.094 0.105 0.000 1.044 204 V CA 1.725 64.098 62.300 0.122 0.000 1.036 204 V CB -0.570 31.408 31.823 0.259 0.000 0.664 204 V HN 0.303 nan 8.190 nan 0.000 0.453 205 A N -0.328 122.566 122.820 0.124 0.000 2.015 205 A HA -0.189 4.131 4.320 0.000 0.000 0.219 205 A C 1.994 179.615 177.584 0.060 0.000 1.163 205 A CA 1.476 53.570 52.037 0.094 0.000 0.646 205 A CB -0.399 18.647 19.000 0.077 0.000 0.806 205 A HN 0.623 nan 8.150 nan 0.000 0.448 206 E N -1.063 119.167 120.200 0.050 0.000 2.494 206 E HA 0.266 4.617 4.350 0.000 0.000 0.193 206 E C 0.980 177.594 176.600 0.022 0.000 1.074 206 E CA 0.233 56.653 56.400 0.033 0.000 0.867 206 E CB -0.196 29.521 29.700 0.029 0.000 0.924 206 E HN 0.686 nan 8.360 nan 0.000 0.502 207 G N 1.941 110.754 108.800 0.021 0.000 2.221 207 G HA2 -0.358 3.603 3.960 0.000 0.000 0.265 207 G HA3 -0.358 3.603 3.960 0.000 0.000 0.265 207 G C 0.689 175.576 174.900 -0.022 0.000 1.041 207 G CA 0.698 45.797 45.100 -0.002 0.000 0.807 207 G HN 0.285 nan 8.290 nan 0.000 0.502 208 K N -1.079 119.308 120.400 -0.021 0.000 2.361 208 K HA 0.269 4.590 4.320 0.000 0.000 0.194 208 K C 0.859 177.424 176.600 -0.057 0.000 1.032 208 K CA 0.346 56.617 56.287 -0.028 0.000 1.048 208 K CB 0.903 33.400 32.500 -0.006 0.000 0.842 208 K HN 0.314 nan 8.250 nan 0.000 0.526 209 V N 2.452 122.308 119.914 -0.097 0.000 2.383 209 V HA 0.123 4.244 4.120 0.000 0.000 0.275 209 V C -0.049 175.891 176.094 -0.255 0.000 1.036 209 V CA -0.728 61.470 62.300 -0.171 0.000 0.889 209 V CB 1.205 32.898 31.823 -0.216 0.000 0.985 209 V HN 0.139 nan 8.190 nan 0.000 0.459 210 E N 4.220 124.291 120.200 -0.214 0.000 2.152 210 E HA 0.549 4.899 4.350 0.000 0.000 0.285 210 E C -1.410 175.013 176.600 -0.295 0.000 1.043 210 E CA -0.200 56.072 56.400 -0.213 0.000 0.839 210 E CB 1.270 30.891 29.700 -0.131 0.000 1.069 210 E HN 0.554 nan 8.360 nan 0.000 0.399 211 V N 4.763 124.460 119.914 -0.362 0.000 3.012 211 V HA 0.486 4.607 4.120 0.000 0.000 0.307 211 V C -0.437 175.501 176.094 -0.260 0.000 1.166 211 V CA -0.933 61.129 62.300 -0.397 0.000 0.974 211 V CB 2.272 33.614 31.823 -0.801 0.000 1.040 211 V HN 0.680 nan 8.190 nan 0.000 0.428 212 R N 3.250 123.648 120.500 -0.170 0.000 2.740 212 R HA 0.618 4.958 4.340 0.000 0.000 0.282 212 R C -2.759 173.498 176.300 -0.071 0.000 0.969 212 R CA -1.768 54.268 56.100 -0.108 0.000 0.918 212 R CB 2.835 33.089 30.300 -0.076 0.000 1.175 212 R HN 0.480 nan 8.270 nan 0.000 0.464 213 P HA 0.203 nan 4.420 nan 0.000 0.278 213 P C -2.545 174.749 177.300 -0.009 0.000 1.258 213 P CA -1.385 61.704 63.100 -0.019 0.000 0.811 213 P CB 0.402 32.092 31.700 -0.016 0.000 1.063 214 P HA 0.436 nan 4.420 nan 0.000 0.286 214 P C -1.268 176.048 177.300 0.027 0.000 1.269 214 P CA -0.332 62.777 63.100 0.016 0.000 0.787 214 P CB 1.000 32.713 31.700 0.022 0.000 0.920 215 A N 3.226 126.074 122.820 0.047 0.000 2.475 215 A HA 0.552 4.872 4.320 0.000 0.000 0.301 215 A C -1.325 176.322 177.584 0.105 0.000 1.059 215 A CA -0.791 51.298 52.037 0.086 0.000 0.710 215 A CB 1.311 20.390 19.000 0.132 0.000 1.288 215 A HN 0.530 nan 8.150 nan 0.000 0.408 216 L N 1.772 123.050 121.223 0.092 0.000 2.276 216 L HA 0.664 5.004 4.340 0.000 0.000 0.286 216 L C -1.158 175.774 176.870 0.103 0.000 1.061 216 L CA -0.033 54.843 54.840 0.061 0.000 0.807 216 L CB 0.752 42.826 42.059 0.024 0.000 1.177 216 L HN 0.709 nan 8.230 nan 0.000 0.429 217 W N 8.170 129.356 121.300 -0.189 0.000 2.362 217 W HA 0.552 5.212 4.660 0.000 0.000 0.316 217 W C -1.453 174.859 176.519 -0.346 0.000 1.024 217 W CA -1.596 55.486 57.345 -0.437 0.000 1.270 217 W CB 0.775 29.910 29.460 -0.542 0.000 1.273 217 W HN 0.324 nan 8.180 nan 0.000 0.424 218 I N 7.520 128.034 120.570 -0.093 0.000 2.378 218 I HA 0.302 4.472 4.170 0.000 0.000 0.291 218 I C -0.657 175.306 176.117 -0.257 0.000 0.992 218 I CA -1.084 60.092 61.300 -0.205 0.000 1.154 218 I CB 1.256 39.180 38.000 -0.126 0.000 1.315 218 I HN 0.037 nan 8.210 nan 0.000 0.448 219 L N 5.822 126.844 121.223 -0.336 0.000 2.341 219 L HA 0.947 5.287 4.340 0.000 0.000 0.278 219 L C 0.279 177.060 176.870 -0.147 0.000 1.005 219 L CA -0.105 54.576 54.840 -0.265 0.000 0.818 219 L CB 1.720 43.541 42.059 -0.396 0.000 1.259 219 L HN 0.831 nan 8.230 nan 0.000 0.418 220 G N 1.299 110.046 108.800 -0.088 0.000 2.333 220 G HA2 0.050 4.010 3.960 0.000 0.000 0.330 220 G HA3 0.050 4.010 3.960 0.000 0.000 0.330 220 G C -0.006 174.869 174.900 -0.043 0.000 1.465 220 G CA -0.707 44.360 45.100 -0.056 0.000 0.996 220 G HN 0.335 nan 8.290 nan 0.000 0.655 221 E N -0.175 120.008 120.200 -0.029 0.000 2.160 221 E HA -0.174 4.176 4.350 0.000 0.000 0.195 221 E C 2.935 179.490 176.600 -0.075 0.000 0.991 221 E CA 1.718 58.099 56.400 -0.033 0.000 0.810 221 E CB -0.282 29.410 29.700 -0.013 0.000 0.742 221 E HN 1.062 nan 8.360 nan 0.000 0.466 222 V N -1.175 118.683 119.914 -0.093 0.000 2.527 222 V HA -0.243 3.877 4.120 0.000 0.000 0.255 222 V C 2.367 178.327 176.094 -0.223 0.000 1.081 222 V CA 1.551 63.742 62.300 -0.182 0.000 1.092 222 V CB -1.190 30.541 31.823 -0.153 0.000 0.673 222 V HN -0.000 nan 8.190 nan 0.000 0.470 223 V N 0.300 120.135 119.914 -0.132 0.000 2.370 223 V HA -0.292 3.829 4.120 0.000 0.000 0.252 223 V C 2.874 178.924 176.094 -0.072 0.000 1.068 223 V CA 2.822 65.070 62.300 -0.086 0.000 1.061 223 V CB -0.884 30.924 31.823 -0.026 0.000 0.656 223 V HN 0.599 nan 8.190 nan 0.000 0.455 224 R N -0.347 120.098 120.500 -0.091 0.000 2.300 224 R HA -0.004 4.336 4.340 0.000 0.000 0.199 224 R C 2.108 178.319 176.300 -0.149 0.000 0.920 224 R CA 0.813 56.869 56.100 -0.072 0.000 1.046 224 R CB 0.122 30.397 30.300 -0.042 0.000 0.984 224 R HN 0.595 nan 8.270 nan 0.000 0.493 225 V N -1.363 118.353 119.914 -0.331 0.000 2.282 225 V HA -0.221 3.900 4.120 0.000 0.000 0.249 225 V C 1.346 177.252 176.094 -0.312 0.000 1.057 225 V CA 1.639 63.651 62.300 -0.480 0.000 1.032 225 V CB -0.678 30.562 31.823 -0.972 0.000 0.645 225 V HN 0.081 nan 8.190 nan 0.000 0.447 226 F N 1.764 121.679 119.950 -0.059 0.000 2.692 226 F HA 0.701 5.228 4.527 0.000 0.000 0.303 226 F C 1.402 177.196 175.800 -0.011 0.000 1.114 226 F CA -0.781 57.201 58.000 -0.031 0.000 1.361 226 F CB -1.266 37.720 39.000 -0.024 0.000 1.063 226 F HN 0.230 nan 8.300 nan 0.000 0.550 227 A N 0.395 123.282 122.820 0.112 0.000 2.401 227 A HA 0.269 4.589 4.320 0.000 0.000 0.259 227 A C 0.727 178.344 177.584 0.056 0.000 1.103 227 A CA -0.515 51.565 52.037 0.070 0.000 0.789 227 A CB 0.209 19.225 19.000 0.028 0.000 1.035 227 A HN 0.106 nan 8.150 nan 0.000 0.491 228 E N 1.400 121.626 120.200 0.044 0.000 2.438 228 E HA -0.008 4.343 4.350 0.000 0.000 0.261 228 E C 0.613 177.227 176.600 0.022 0.000 1.103 228 E CA 0.231 56.651 56.400 0.033 0.000 0.959 228 E CB 0.599 30.312 29.700 0.022 0.000 0.958 228 E HN 0.679 nan 8.360 nan 0.000 0.447 229 K N 1.296 121.708 120.400 0.021 0.000 2.044 229 K HA -0.042 4.279 4.320 0.000 0.000 0.204 229 K C 1.512 178.118 176.600 0.010 0.000 1.045 229 K CA 0.573 56.869 56.287 0.016 0.000 0.951 229 K CB 0.173 32.684 32.500 0.018 0.000 0.738 229 K HN 0.274 nan 8.250 nan 0.000 0.443 230 E N 0.321 120.526 120.200 0.009 0.000 2.478 230 E HA 0.031 4.382 4.350 0.000 0.000 0.198 230 E C 0.008 176.609 176.600 0.002 0.000 1.046 230 E CA 0.293 56.697 56.400 0.006 0.000 0.870 230 E CB 0.504 30.207 29.700 0.006 0.000 0.818 230 E HN 0.268 nan 8.360 nan 0.000 0.527 231 A N 1.003 123.824 122.820 0.001 0.000 2.597 231 A HA 0.381 4.701 4.320 0.000 0.000 0.292 231 A C -2.714 174.864 177.584 -0.010 0.000 1.057 231 A CA -1.133 50.901 52.037 -0.004 0.000 0.674 231 A CB 1.144 20.142 19.000 -0.004 0.000 1.278 231 A HN -0.172 nan 8.150 nan 0.000 0.416 232 P HA 0.299 nan 4.420 nan 0.000 0.241 232 P C -0.772 176.504 177.300 -0.039 0.000 1.760 232 P CA 0.370 63.446 63.100 -0.041 0.000 1.081 232 P CB -0.191 31.475 31.700 -0.058 0.000 1.975 233 V N 2.338 122.242 119.914 -0.016 0.000 2.540 233 V HA 0.194 4.314 4.120 0.000 0.000 0.302 233 V C 0.434 176.540 176.094 0.020 0.000 1.035 233 V CA -0.559 61.739 62.300 -0.003 0.000 0.873 233 V CB 2.178 34.004 31.823 0.004 0.000 0.992 233 V HN 0.229 nan 8.190 nan 0.000 0.428 234 D N 3.748 124.167 120.400 0.031 0.000 2.416 234 D HA 0.264 4.904 4.640 0.000 0.000 0.240 234 D C 1.135 177.467 176.300 0.053 0.000 1.250 234 D CA 0.391 54.432 54.000 0.069 0.000 0.967 234 D CB 1.528 42.380 40.800 0.086 0.000 1.059 234 D HN 0.661 nan 8.370 nan 0.000 0.512 235 A N 3.879 126.736 122.820 0.061 0.000 1.948 235 A HA -0.223 4.097 4.320 0.000 0.000 0.220 235 A C 1.923 179.491 177.584 -0.027 0.000 1.177 235 A CA 1.047 53.099 52.037 0.024 0.000 0.636 235 A CB -0.292 18.732 19.000 0.041 0.000 0.815 235 A HN 0.573 nan 8.150 nan 0.000 0.449 236 L N -1.156 120.039 121.223 -0.047 0.000 2.341 236 L HA 0.221 4.561 4.340 0.000 0.000 0.214 236 L C 2.472 179.305 176.870 -0.061 0.000 1.115 236 L CA 1.623 56.380 54.840 -0.138 0.000 0.820 236 L CB -0.452 41.428 42.059 -0.299 0.000 0.944 236 L HN 0.292 nan 8.230 nan 0.000 0.452 237 A N -0.813 122.005 122.820 -0.004 0.000 1.970 237 A HA 0.149 4.469 4.320 0.000 0.000 0.216 237 A C 1.186 178.768 177.584 -0.004 0.000 1.170 237 A CA 0.748 52.790 52.037 0.008 0.000 0.645 237 A CB -0.313 18.710 19.000 0.038 0.000 0.816 237 A HN 0.370 nan 8.150 nan 0.000 0.447 238 L N 0.000 121.219 121.223 -0.007 0.000 2.949 238 L HA 0.000 4.340 4.340 0.000 0.000 0.249 238 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 238 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502