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 3hcc_1_A DATA FIRST_RESID 23 DATA SEQUENCE VASAYQRFEP RAYLRNNYAP PRGDLCNPNG VGPWKLRCLA QTFATGEVSG DATA SEQUENCE RTLIDIGSGP TVYQLLSACS HFEDITMTDF LEVNRQELGR WLQEEPGAFN DATA SEQUENCE WSMYSQHACL IEGKGECWQD KERQLRARVK RVLPIDVHQP QPLGAGSPAP DATA SEQUENCE LPADALVSAF CLEAVSPDLA SFQRALDHIT TLLRPGGHLL LIGALEESWY DATA SEQUENCE LAGEARLTVV PVSEEEVREA LVRSGYKVRD LRTYIMPAHL QTGVDDVKGV DATA SEQUENCE FFAWAQKVG 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.212 176.094 0.197 0.000 1.182 23 V CA 0.000 62.376 62.300 0.126 0.000 1.235 23 V CB 0.000 31.930 31.823 0.179 0.000 1.184 24 A N 0.308 123.202 122.820 0.123 0.000 1.986 24 A HA -0.243 4.078 4.320 0.000 0.000 0.220 24 A C 2.301 180.036 177.584 0.252 0.000 1.171 24 A CA 2.922 55.050 52.037 0.152 0.000 0.640 24 A CB -0.501 18.573 19.000 0.123 0.000 0.811 24 A HN 0.623 nan 8.150 nan 0.000 0.451 25 S N -0.944 114.853 115.700 0.162 0.000 2.414 25 S HA 0.118 4.588 4.470 0.000 0.000 0.227 25 S C 2.133 176.802 174.600 0.114 0.000 1.022 25 S CA 1.232 59.511 58.200 0.132 0.000 0.958 25 S CB -0.404 62.845 63.200 0.081 0.000 0.797 25 S HN 0.789 nan 8.310 nan 0.000 0.493 26 A N 0.101 122.969 122.820 0.080 0.000 1.898 26 A HA 0.009 4.329 4.320 0.000 0.000 0.216 26 A C 1.764 179.350 177.584 0.003 0.000 1.181 26 A CA 1.294 53.325 52.037 -0.009 0.000 0.620 26 A CB -1.136 17.799 19.000 -0.110 0.000 0.819 26 A HN 0.679 nan 8.150 nan 0.000 0.442 27 Y N 0.266 120.631 120.300 0.110 0.000 2.680 27 Y HA -0.113 4.437 4.550 0.000 0.000 0.303 27 Y C 2.235 178.253 175.900 0.198 0.000 1.166 27 Y CA 0.960 59.148 58.100 0.146 0.000 1.344 27 Y CB 0.173 38.677 38.460 0.074 0.000 1.002 27 Y HN 0.339 nan 8.280 nan 0.000 0.537 28 Q N -0.321 119.640 119.800 0.268 0.000 2.451 28 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 28 Q C 1.246 177.347 176.000 0.169 0.000 0.947 28 Q CA 0.743 56.671 55.803 0.208 0.000 0.937 28 Q CB 0.187 29.018 28.738 0.156 0.000 1.025 28 Q HN 0.523 nan 8.270 nan 0.000 0.511 29 R N -1.112 119.484 120.500 0.160 0.000 2.437 29 R HA 0.163 4.504 4.340 0.000 0.000 0.257 29 R C -0.025 176.362 176.300 0.144 0.000 0.927 29 R CA -0.380 55.789 56.100 0.115 0.000 1.078 29 R CB 0.301 30.634 30.300 0.054 0.000 1.161 29 R HN -0.028 nan 8.270 nan 0.000 0.529 30 F N 3.230 123.220 119.950 0.067 0.000 2.590 30 F HA -0.044 4.483 4.527 0.000 0.000 0.389 30 F C 0.073 175.936 175.800 0.104 0.000 1.049 30 F CA 0.303 58.359 58.000 0.093 0.000 1.199 30 F CB 0.399 39.515 39.000 0.192 0.000 1.058 30 F HN 0.000 nan 8.300 nan 0.000 0.556 31 E N 8.606 128.610 120.200 -0.326 0.000 2.055 31 E HA 0.146 4.496 4.350 0.000 0.000 0.274 31 E C -1.927 174.492 176.600 -0.302 0.000 0.949 31 E CA -1.735 54.554 56.400 -0.185 0.000 0.775 31 E CB 1.096 30.736 29.700 -0.101 0.000 1.097 31 E HN 0.467 nan 8.360 nan 0.000 0.404 32 P HA -0.229 nan 4.420 nan 0.000 0.216 32 P C 1.066 178.399 177.300 0.056 0.000 1.157 32 P CA 1.334 64.490 63.100 0.093 0.000 0.880 32 P CB 0.229 32.046 31.700 0.194 0.000 0.791 33 R N -0.840 119.680 120.500 0.034 0.000 2.115 33 R HA 0.046 4.386 4.340 0.000 0.000 0.230 33 R C 2.212 178.516 176.300 0.007 0.000 1.111 33 R CA 1.396 57.516 56.100 0.034 0.000 0.976 33 R CB -1.030 29.304 30.300 0.057 0.000 0.870 33 R HN 0.171 nan 8.270 nan 0.000 0.445 34 A N 0.540 123.347 122.820 -0.022 0.000 1.929 34 A HA -0.182 4.138 4.320 0.000 0.000 0.216 34 A C 1.957 179.527 177.584 -0.023 0.000 1.176 34 A CA 0.823 52.842 52.037 -0.031 0.000 0.628 34 A CB -0.546 18.423 19.000 -0.050 0.000 0.816 34 A HN 0.389 nan 8.150 nan 0.000 0.444 35 Y N 0.537 120.734 120.300 -0.171 0.000 2.163 35 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 35 Y C 1.927 177.822 175.900 -0.009 0.000 1.136 35 Y CA 1.837 59.883 58.100 -0.091 0.000 1.147 35 Y CB -0.322 38.063 38.460 -0.125 0.000 0.987 35 Y HN 0.202 nan 8.280 nan 0.000 0.509 36 L N 0.066 121.285 121.223 -0.006 0.000 2.079 36 L HA -0.254 4.086 4.340 0.000 0.000 0.210 36 L C 2.739 179.519 176.870 -0.151 0.000 1.081 36 L CA 1.880 56.589 54.840 -0.219 0.000 0.752 36 L CB -0.550 41.155 42.059 -0.590 0.000 0.896 36 L HN 0.174 nan 8.230 nan 0.000 0.433 37 R N 0.084 120.540 120.500 -0.074 0.000 2.075 37 R HA -0.135 4.206 4.340 0.000 0.000 0.232 37 R C 2.073 178.319 176.300 -0.091 0.000 1.126 37 R CA 1.482 57.565 56.100 -0.027 0.000 0.963 37 R CB -0.036 30.260 30.300 -0.007 0.000 0.858 37 R HN 0.354 nan 8.270 nan 0.000 0.435 38 N N 0.356 118.966 118.700 -0.149 0.000 2.309 38 N HA -0.088 4.653 4.740 0.000 0.000 0.182 38 N C 0.655 175.979 175.510 -0.310 0.000 1.018 38 N CA 1.065 54.002 53.050 -0.188 0.000 0.876 38 N CB -0.008 38.384 38.487 -0.158 0.000 0.972 38 N HN 0.341 nan 8.380 nan 0.000 0.434 39 N N -1.390 117.035 118.700 -0.458 0.000 2.239 39 N HA 0.090 4.830 4.740 0.000 0.000 0.208 39 N C -0.021 174.912 175.510 -0.962 0.000 1.200 39 N CA 0.180 52.760 53.050 -0.783 0.000 0.895 39 N CB 0.604 38.401 38.487 -1.150 0.000 1.085 39 N HN 0.249 nan 8.380 nan 0.000 0.500 40 Y N 0.325 120.495 120.300 -0.217 0.000 2.675 40 Y HA 0.541 5.091 4.550 0.001 0.000 0.248 40 Y C 0.449 176.406 175.900 0.094 0.000 1.161 40 Y CA -0.513 57.544 58.100 -0.071 0.000 1.203 40 Y CB 0.964 39.257 38.460 -0.279 0.000 1.262 40 Y HN -0.092 nan 8.280 nan 0.000 0.544 41 A N 0.143 123.013 122.820 0.083 0.000 2.386 41 A HA 0.761 5.081 4.320 0.000 0.000 0.308 41 A C -2.795 174.776 177.584 -0.021 0.000 1.128 41 A CA -2.153 49.922 52.037 0.063 0.000 0.789 41 A CB 0.756 19.790 19.000 0.057 0.000 1.325 41 A HN -0.142 nan 8.150 nan 0.000 0.437 42 P HA 0.049 nan 4.420 nan 0.000 0.266 42 P C -1.708 175.548 177.300 -0.073 0.000 1.186 42 P CA -0.398 62.673 63.100 -0.048 0.000 0.767 42 P CB 0.229 31.910 31.700 -0.032 0.000 0.820 43 P HA 0.046 nan 4.420 nan 0.000 0.227 43 P C 1.052 178.291 177.300 -0.101 0.000 1.161 43 P CA 1.097 64.141 63.100 -0.093 0.000 0.788 43 P CB 0.399 31.968 31.700 -0.219 0.000 0.822 44 R N -0.106 120.305 120.500 -0.149 0.000 2.148 44 R HA 0.045 4.385 4.340 0.000 0.000 0.223 44 R C 2.304 178.523 176.300 -0.135 0.000 1.088 44 R CA 1.309 57.306 56.100 -0.172 0.000 0.985 44 R CB -0.739 29.398 30.300 -0.271 0.000 0.880 44 R HN 0.215 nan 8.270 nan 0.000 0.451 45 G N 0.336 109.088 108.800 -0.081 0.000 2.985 45 G HA2 -0.115 3.846 3.960 0.000 0.000 0.209 45 G HA3 -0.115 3.846 3.960 0.000 0.000 0.209 45 G C -0.177 174.661 174.900 -0.105 0.000 1.165 45 G CA -0.272 44.836 45.100 0.013 0.000 0.776 45 G HN 0.066 nan 8.290 nan 0.000 0.541 46 D N 0.980 121.313 120.400 -0.111 0.000 2.365 46 D HA 0.177 4.817 4.640 0.000 0.000 0.237 46 D C 1.384 177.567 176.300 -0.195 0.000 1.190 46 D CA -0.319 53.606 54.000 -0.124 0.000 0.867 46 D CB 0.718 41.488 40.800 -0.049 0.000 1.050 46 D HN 0.064 nan 8.370 nan 0.000 0.491 47 L N 2.741 123.759 121.223 -0.341 0.000 2.592 47 L HA 0.062 4.402 4.340 0.000 0.000 0.227 47 L C 2.145 178.844 176.870 -0.286 0.000 1.127 47 L CA -0.249 54.260 54.840 -0.550 0.000 0.884 47 L CB -0.022 41.273 42.059 -1.275 0.000 1.065 47 L HN 0.451 nan 8.230 nan 0.000 0.457 48 C N -0.010 119.238 119.300 -0.087 0.000 2.440 48 C HA -0.130 4.330 4.460 0.000 0.000 0.278 48 C C 1.539 176.553 174.990 0.041 0.000 1.295 48 C CA 0.402 59.446 59.018 0.043 0.000 1.738 48 C CB -1.035 26.718 27.740 0.021 0.000 1.987 48 C HN 0.526 nan 8.230 nan 0.000 0.492 49 N N 0.348 119.052 118.700 0.006 0.000 2.408 49 N HA 0.149 4.889 4.740 0.000 0.000 0.257 49 N C -1.806 173.726 175.510 0.037 0.000 1.064 49 N CA -1.093 51.969 53.050 0.020 0.000 0.952 49 N CB 1.178 39.672 38.487 0.012 0.000 1.093 49 N HN 0.075 nan 8.380 nan 0.000 0.490 50 P HA -0.104 nan 4.420 nan 0.000 0.219 50 P C -0.016 177.350 177.300 0.109 0.000 1.146 50 P CA 1.020 64.168 63.100 0.079 0.000 0.808 50 P CB 0.232 31.976 31.700 0.074 0.000 0.779 51 N N -0.742 118.022 118.700 0.107 0.000 2.383 51 N HA 0.060 4.800 4.740 0.000 0.000 0.192 51 N C 1.058 176.698 175.510 0.218 0.000 1.141 51 N CA 0.357 53.504 53.050 0.161 0.000 0.851 51 N CB -0.209 38.341 38.487 0.106 0.000 0.976 51 N HN 0.124 nan 8.380 nan 0.000 0.465 52 G N -0.581 108.297 108.800 0.130 0.000 2.528 52 G HA2 0.240 4.200 3.960 0.000 0.000 0.289 52 G HA3 0.240 4.200 3.960 0.000 0.000 0.289 52 G C 0.955 175.793 174.900 -0.102 0.000 1.192 52 G CA -0.528 44.620 45.100 0.080 0.000 0.921 52 G HN 0.055 nan 8.290 nan 0.000 0.512 53 V N 1.215 120.969 119.914 -0.266 0.000 2.667 53 V HA 0.042 4.162 4.120 0.000 0.000 0.252 53 V C 2.424 178.382 176.094 -0.227 0.000 1.065 53 V CA 2.700 64.624 62.300 -0.627 0.000 1.083 53 V CB -0.598 30.957 31.823 -0.447 0.000 0.692 53 V HN 0.808 nan 8.190 nan 0.000 0.468 54 G N 0.270 108.988 108.800 -0.138 0.000 2.434 54 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 54 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 54 G C -0.193 174.687 174.900 -0.033 0.000 1.202 54 G CA 1.021 46.085 45.100 -0.060 0.000 0.788 54 G HN 0.527 nan 8.290 nan 0.000 0.539 55 P HA -0.144 nan 4.420 nan 0.000 0.216 55 P C 1.273 178.596 177.300 0.039 0.000 1.150 55 P CA 1.034 64.130 63.100 -0.007 0.000 0.837 55 P CB -0.093 31.617 31.700 0.017 0.000 0.786 56 W N 1.348 122.555 121.300 -0.155 0.000 2.355 56 W HA -0.160 4.500 4.660 0.000 0.000 0.309 56 W C 2.056 178.490 176.519 -0.142 0.000 1.206 56 W CA 1.740 58.990 57.345 -0.159 0.000 1.284 56 W CB -0.437 28.831 29.460 -0.320 0.000 1.145 56 W HN -0.190 nan 8.180 nan 0.000 0.502 57 K N -0.049 120.425 120.400 0.123 0.000 2.026 57 K HA -0.198 4.122 4.320 0.000 0.000 0.208 57 K C 2.001 178.532 176.600 -0.115 0.000 1.048 57 K CA 1.983 58.279 56.287 0.016 0.000 0.929 57 K CB -0.843 31.824 32.500 0.278 0.000 0.713 57 K HN 0.272 nan 8.250 nan 0.000 0.439 58 L N 0.425 121.653 121.223 0.008 0.000 2.083 58 L HA -0.182 4.159 4.340 0.000 0.000 0.209 58 L C 2.696 179.503 176.870 -0.105 0.000 1.083 58 L CA 1.139 55.997 54.840 0.029 0.000 0.752 58 L CB -0.368 41.757 42.059 0.110 0.000 0.899 58 L HN 0.164 nan 8.230 nan 0.000 0.433 59 R N -0.612 119.774 120.500 -0.189 0.000 2.073 59 R HA -0.164 4.177 4.340 0.000 0.000 0.234 59 R C 2.517 178.561 176.300 -0.426 0.000 1.134 59 R CA 1.974 57.925 56.100 -0.249 0.000 0.952 59 R CB -0.463 29.694 30.300 -0.239 0.000 0.850 59 R HN 0.377 nan 8.270 nan 0.000 0.433 60 C N 0.376 119.230 119.300 -0.744 0.000 2.393 60 C HA -0.134 4.327 4.460 0.000 0.000 0.276 60 C C 2.559 176.991 174.990 -0.930 0.000 1.215 60 C CA 0.776 59.118 59.018 -1.127 0.000 1.743 60 C CB -1.016 25.568 27.740 -1.926 0.000 2.044 60 C HN 0.502 nan 8.230 nan 0.000 0.464 61 L N 0.923 121.769 121.223 -0.629 0.000 2.017 61 L HA -0.175 4.165 4.340 0.000 0.000 0.208 61 L C 2.871 179.695 176.870 -0.077 0.000 1.073 61 L CA 1.726 56.414 54.840 -0.253 0.000 0.745 61 L CB -0.753 41.308 42.059 0.002 0.000 0.894 61 L HN 0.373 nan 8.230 nan 0.000 0.432 62 A N -0.620 122.156 122.820 -0.072 0.000 1.902 62 A HA -0.242 4.078 4.320 0.000 0.000 0.217 62 A C 2.225 179.776 177.584 -0.055 0.000 1.181 62 A CA 1.558 53.599 52.037 0.006 0.000 0.623 62 A CB -0.464 18.533 19.000 -0.006 0.000 0.818 62 A HN 0.488 nan 8.150 nan 0.000 0.443 63 Q N -0.941 118.764 119.800 -0.159 0.000 2.079 63 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 63 Q C 2.205 178.076 176.000 -0.215 0.000 0.974 63 Q CA 1.845 57.555 55.803 -0.155 0.000 0.840 63 Q CB -0.423 28.212 28.738 -0.172 0.000 0.898 63 Q HN 0.673 nan 8.270 nan 0.000 0.430 64 T N 0.806 115.146 114.554 -0.356 0.000 2.674 64 T HA -0.133 4.217 4.350 0.000 0.000 0.265 64 T C 1.451 175.730 174.700 -0.701 0.000 1.039 64 T CA 1.245 62.965 62.100 -0.633 0.000 1.150 64 T CB -0.413 67.996 68.868 -0.765 0.000 0.864 64 T HN 0.211 nan 8.240 nan 0.000 0.427 65 F N 1.386 121.077 119.950 -0.431 0.000 2.333 65 F HA 0.063 4.590 4.527 0.000 0.000 0.300 65 F C 2.509 178.087 175.800 -0.371 0.000 1.083 65 F CA 0.436 58.129 58.000 -0.512 0.000 1.395 65 F CB -0.264 38.428 39.000 -0.513 0.000 1.056 65 F HN 0.129 nan 8.300 nan 0.000 0.529 66 A N -0.201 122.585 122.820 -0.056 0.000 2.239 66 A HA -0.099 4.221 4.320 0.000 0.000 0.209 66 A C 2.099 179.671 177.584 -0.020 0.000 1.171 66 A CA 1.502 53.541 52.037 0.003 0.000 0.768 66 A CB -1.179 17.823 19.000 0.002 0.000 0.790 66 A HN 0.399 nan 8.150 nan 0.000 0.478 67 T N -4.528 109.971 114.554 -0.091 0.000 3.067 67 T HA 0.317 4.667 4.350 0.000 0.000 0.261 67 T C 1.595 176.294 174.700 -0.002 0.000 1.110 67 T CA 1.181 63.258 62.100 -0.038 0.000 1.113 67 T CB -0.277 68.561 68.868 -0.050 0.000 0.917 67 T HN 1.557 nan 8.240 nan 0.000 0.499 68 G N 1.463 110.251 108.800 -0.019 0.000 2.168 68 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 68 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 68 G C 0.532 175.446 174.900 0.023 0.000 0.977 68 G CA 0.512 45.633 45.100 0.035 0.000 0.659 68 G HN 0.626 nan 8.290 nan 0.000 0.533 69 E N -0.960 119.230 120.200 -0.017 0.000 2.474 69 E HA 0.281 4.632 4.350 0.000 0.000 0.195 69 E C 0.336 176.890 176.600 -0.077 0.000 1.039 69 E CA 0.246 56.674 56.400 0.048 0.000 0.881 69 E CB 0.889 30.709 29.700 0.201 0.000 0.970 69 E HN 0.336 nan 8.360 nan 0.000 0.486 70 V N 2.123 121.920 119.914 -0.194 0.000 2.304 70 V HA 0.252 4.372 4.120 0.000 0.000 0.278 70 V C -0.246 175.921 176.094 0.123 0.000 1.018 70 V CA -0.463 61.740 62.300 -0.161 0.000 0.814 70 V CB 0.798 32.381 31.823 -0.400 0.000 1.021 70 V HN 0.147 nan 8.190 nan 0.000 0.440 71 S N 2.798 118.601 115.700 0.172 0.000 2.671 71 S HA 1.044 5.514 4.470 0.000 0.000 0.277 71 S C -0.201 174.372 174.600 -0.044 0.000 1.165 71 S CA -0.155 57.947 58.200 -0.163 0.000 0.822 71 S CB 2.464 65.619 63.200 -0.074 0.000 1.150 71 S HN 1.525 nan 8.310 nan 0.000 0.479 72 G N 0.284 108.906 108.800 -0.297 0.000 2.356 72 G HA2 0.297 4.257 3.960 0.000 0.000 0.266 72 G HA3 0.297 4.257 3.960 0.000 0.000 0.266 72 G C -0.363 174.558 174.900 0.034 0.000 1.312 72 G CA -0.077 45.061 45.100 0.063 0.000 0.922 72 G HN 0.798 nan 8.290 nan 0.000 0.480 73 R N -1.108 119.526 120.500 0.224 0.000 2.194 73 R HA 0.330 4.671 4.340 0.000 0.000 0.194 73 R C 0.884 177.353 176.300 0.281 0.000 0.985 73 R CA 1.200 57.410 56.100 0.183 0.000 1.104 73 R CB 0.280 30.642 30.300 0.103 0.000 1.092 73 R HN 0.655 nan 8.270 nan 0.000 0.555 74 T N 0.446 115.163 114.554 0.272 0.000 2.895 74 T HA 0.554 4.904 4.350 0.000 0.000 0.283 74 T C -1.058 173.677 174.700 0.058 0.000 1.014 74 T CA -0.601 61.594 62.100 0.159 0.000 1.037 74 T CB 1.203 70.120 68.868 0.081 0.000 1.006 74 T HN 0.139 nan 8.240 nan 0.000 0.468 75 L N 4.860 126.035 121.223 -0.080 0.000 2.472 75 L HA 0.728 5.069 4.340 0.000 0.000 0.260 75 L C -1.761 175.016 176.870 -0.156 0.000 0.963 75 L CA -0.885 53.781 54.840 -0.290 0.000 0.829 75 L CB 1.746 43.437 42.059 -0.613 0.000 1.348 75 L HN 0.696 nan 8.230 nan 0.000 0.408 76 I N 2.968 123.452 120.570 -0.144 0.000 2.466 76 I HA 0.340 4.510 4.170 0.000 0.000 0.289 76 I C -1.321 174.734 176.117 -0.103 0.000 1.026 76 I CA -0.518 60.724 61.300 -0.096 0.000 1.078 76 I CB 1.982 39.944 38.000 -0.063 0.000 1.249 76 I HN 0.515 nan 8.210 nan 0.000 0.429 77 D N 7.317 127.657 120.400 -0.101 0.000 2.329 77 D HA 0.353 4.993 4.640 0.000 0.000 0.232 77 D C -0.655 175.586 176.300 -0.098 0.000 1.088 77 D CA -0.324 53.610 54.000 -0.110 0.000 0.835 77 D CB 0.977 41.696 40.800 -0.134 0.000 1.078 77 D HN 0.143 nan 8.370 nan 0.000 0.495 78 I N 3.390 123.903 120.570 -0.095 0.000 2.325 78 I HA 0.347 4.517 4.170 0.000 0.000 0.291 78 I C 1.380 177.439 176.117 -0.096 0.000 1.019 78 I CA -0.442 60.805 61.300 -0.089 0.000 1.302 78 I CB 0.404 38.352 38.000 -0.087 0.000 1.401 78 I HN 0.776 nan 8.210 nan 0.000 0.485 79 G N 4.579 113.321 108.800 -0.097 0.000 2.324 79 G HA2 -0.255 3.705 3.960 0.000 0.000 0.292 79 G HA3 -0.255 3.705 3.960 0.000 0.000 0.292 79 G C 0.905 175.745 174.900 -0.100 0.000 1.079 79 G CA 0.433 45.467 45.100 -0.110 0.000 1.026 79 G HN 0.613 nan 8.290 nan 0.000 0.506 80 S N -0.391 115.247 115.700 -0.103 0.000 2.400 80 S HA 0.212 4.682 4.470 0.000 0.000 0.232 80 S C 2.491 177.034 174.600 -0.094 0.000 1.025 80 S CA 1.636 59.765 58.200 -0.119 0.000 0.993 80 S CB -0.447 62.680 63.200 -0.121 0.000 0.808 80 S HN 2.454 nan 8.310 nan 0.000 0.478 81 G N 1.762 110.507 108.800 -0.091 0.000 2.564 81 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 81 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 81 G C -2.304 172.596 174.900 0.000 0.000 1.242 81 G CA 0.146 45.201 45.100 -0.076 0.000 0.951 81 G HN 0.348 nan 8.290 nan 0.000 0.564 82 P HA 0.207 nan 4.420 nan 0.000 0.258 82 P C 0.510 177.865 177.300 0.092 0.000 1.416 82 P CA 1.294 64.463 63.100 0.115 0.000 0.927 82 P CB 0.100 31.909 31.700 0.183 0.000 1.444 83 T N -2.685 111.839 114.554 -0.049 0.000 2.940 83 T HA 0.452 4.802 4.350 0.000 0.000 0.288 83 T C 0.822 175.093 174.700 -0.715 0.000 1.033 83 T CA -0.536 61.365 62.100 -0.333 0.000 1.033 83 T CB 1.952 70.627 68.868 -0.321 0.000 1.079 83 T HN -0.143 nan 8.240 nan 0.000 0.496 84 V N -0.483 118.595 119.914 -1.392 0.000 3.485 84 V HA 0.211 4.332 4.120 0.000 0.000 0.280 84 V C 1.784 177.262 176.094 -1.026 0.000 1.495 84 V CA 0.383 61.997 62.300 -1.143 0.000 1.018 84 V CB -1.618 29.395 31.823 -1.349 0.000 0.818 84 V HN 0.942 nan 8.190 nan 0.000 0.436 85 Y N 3.021 122.595 120.300 -1.210 0.000 2.241 85 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 85 Y C 2.299 178.027 175.900 -0.287 0.000 1.166 85 Y CA 1.954 59.672 58.100 -0.636 0.000 1.203 85 Y CB -0.833 37.299 38.460 -0.545 0.000 0.977 85 Y HN 0.458 nan 8.280 nan 0.000 0.529 86 Q N 1.225 120.285 119.800 -1.234 0.000 2.541 86 Q HA -0.038 4.302 4.340 0.000 0.000 0.215 86 Q C 1.029 176.839 176.000 -0.315 0.000 0.977 86 Q CA 1.285 56.631 55.803 -0.762 0.000 0.934 86 Q CB -0.379 27.884 28.738 -0.792 0.000 0.988 86 Q HN 0.755 nan 8.270 nan 0.000 0.521 87 L N -0.400 120.645 121.223 -0.298 0.000 2.966 87 L HA 0.204 4.544 4.340 0.000 0.000 0.262 87 L C 1.783 178.579 176.870 -0.123 0.000 1.165 87 L CA -0.171 54.560 54.840 -0.182 0.000 0.978 87 L CB 0.103 42.046 42.059 -0.193 0.000 1.337 87 L HN 0.012 nan 8.230 nan 0.000 0.563 88 L N -0.276 120.895 121.223 -0.087 0.000 2.012 88 L HA -0.198 4.143 4.340 0.000 0.000 0.210 88 L C 2.539 179.407 176.870 -0.004 0.000 1.073 88 L CA 1.499 56.337 54.840 -0.003 0.000 0.748 88 L CB -0.432 41.670 42.059 0.071 0.000 0.891 88 L HN 0.201 nan 8.230 nan 0.000 0.431 89 S N -0.670 115.026 115.700 -0.006 0.000 2.414 89 S HA -0.022 4.448 4.470 0.000 0.000 0.227 89 S C 2.149 176.551 174.600 -0.329 0.000 1.022 89 S CA 0.872 59.053 58.200 -0.032 0.000 0.958 89 S CB -0.113 63.157 63.200 0.116 0.000 0.797 89 S HN 0.463 nan 8.310 nan 0.000 0.493 90 A N 1.216 123.722 122.820 -0.523 0.000 1.902 90 A HA -0.173 4.147 4.320 0.000 0.000 0.217 90 A C 2.511 179.900 177.584 -0.324 0.000 1.181 90 A CA 1.663 53.110 52.037 -0.984 0.000 0.623 90 A CB -1.493 17.227 19.000 -0.467 0.000 0.818 90 A HN 0.809 nan 8.150 nan 0.000 0.443 91 C N 0.032 119.246 119.300 -0.143 0.000 2.410 91 C HA -0.061 4.400 4.460 0.000 0.000 0.281 91 C C 2.788 177.763 174.990 -0.025 0.000 1.318 91 C CA 1.132 60.132 59.018 -0.030 0.000 1.776 91 C CB -1.856 25.878 27.740 -0.010 0.000 1.942 91 C HN 0.738 nan 8.230 nan 0.000 0.508 92 S N -0.690 114.964 115.700 -0.077 0.000 2.607 92 S HA 0.006 4.476 4.470 0.000 0.000 0.224 92 S C 0.996 175.374 174.600 -0.370 0.000 0.969 92 S CA 0.892 58.979 58.200 -0.189 0.000 0.927 92 S CB -0.927 62.137 63.200 -0.226 0.000 0.772 92 S HN 0.853 nan 8.310 nan 0.000 0.533 93 H N -0.693 118.247 119.070 -0.216 0.000 2.893 93 H HA 0.479 5.035 4.556 0.000 0.000 0.270 93 H C -1.028 173.847 175.328 -0.755 0.000 1.095 93 H CA -0.192 55.600 56.048 -0.426 0.000 1.186 93 H CB 0.417 29.905 29.762 -0.457 0.000 1.562 93 H HN 0.392 nan 8.280 nan 0.000 0.536 94 F N 0.514 120.461 119.950 -0.004 0.000 2.617 94 F HA 0.178 4.705 4.527 0.000 0.000 0.325 94 F C 0.791 176.581 175.800 -0.017 0.000 1.179 94 F CA -0.953 57.049 58.000 0.004 0.000 0.965 94 F CB 1.717 40.723 39.000 0.010 0.000 1.232 94 F HN 0.109 nan 8.300 nan 0.000 0.461 95 E N -0.206 120.064 120.200 0.117 0.000 2.285 95 E HA -0.071 4.280 4.350 0.000 0.000 0.194 95 E C -0.339 176.305 176.600 0.073 0.000 0.997 95 E CA 0.671 57.108 56.400 0.062 0.000 0.845 95 E CB 0.327 30.043 29.700 0.026 0.000 0.782 95 E HN 0.551 nan 8.360 nan 0.000 0.491 96 D N 0.658 121.122 120.400 0.107 0.000 2.453 96 D HA 0.321 4.961 4.640 0.000 0.000 0.238 96 D C -1.201 175.138 176.300 0.064 0.000 1.088 96 D CA -0.428 53.616 54.000 0.073 0.000 0.854 96 D CB 0.831 41.670 40.800 0.064 0.000 1.076 96 D HN 0.061 nan 8.370 nan 0.000 0.533 97 I N 2.951 123.543 120.570 0.037 0.000 2.406 97 I HA 0.309 4.479 4.170 0.000 0.000 0.290 97 I C -0.164 175.947 176.117 -0.010 0.000 0.999 97 I CA -0.665 60.637 61.300 0.002 0.000 1.124 97 I CB 2.183 40.182 38.000 -0.001 0.000 1.289 97 I HN 0.241 nan 8.210 nan 0.000 0.441 98 T N 7.246 121.782 114.554 -0.030 0.000 2.770 98 T HA 0.549 4.899 4.350 0.000 0.000 0.283 98 T C -0.100 174.572 174.700 -0.046 0.000 0.988 98 T CA -0.512 61.571 62.100 -0.028 0.000 0.957 98 T CB 0.998 69.850 68.868 -0.026 0.000 0.930 98 T HN 0.377 nan 8.240 nan 0.000 0.443 99 M N 2.900 122.476 119.600 -0.039 0.000 2.478 99 M HA 0.576 5.056 4.480 0.000 0.000 0.327 99 M C 0.425 176.698 176.300 -0.045 0.000 1.187 99 M CA -0.703 54.565 55.300 -0.054 0.000 1.022 99 M CB 1.826 34.395 32.600 -0.052 0.000 1.629 99 M HN 0.729 nan 8.290 nan 0.000 0.461 100 T N -1.584 112.936 114.554 -0.057 0.000 2.864 100 T HA 0.798 5.148 4.350 0.000 0.000 0.299 100 T C -1.562 173.105 174.700 -0.055 0.000 1.166 100 T CA -0.801 61.270 62.100 -0.048 0.000 1.007 100 T CB 2.591 71.431 68.868 -0.048 0.000 1.219 100 T HN 0.748 nan 8.240 nan 0.000 0.506 101 D N -1.055 119.319 120.400 -0.043 0.000 2.783 101 D HA 0.300 4.941 4.640 0.000 0.000 0.253 101 D C -0.431 175.865 176.300 -0.007 0.000 1.206 101 D CA -0.638 53.335 54.000 -0.044 0.000 0.740 101 D CB 1.073 41.834 40.800 -0.066 0.000 1.313 101 D HN 0.412 nan 8.370 nan 0.000 0.427 102 F N 1.475 121.320 119.950 -0.174 0.000 2.325 102 F HA 0.352 4.879 4.527 0.000 0.000 0.299 102 F C 0.051 175.788 175.800 -0.106 0.000 1.090 102 F CA 0.831 58.740 58.000 -0.151 0.000 1.392 102 F CB 0.235 39.103 39.000 -0.219 0.000 1.053 102 F HN 0.261 nan 8.300 nan 0.000 0.521 103 L N 0.715 121.891 121.223 -0.078 0.000 2.295 103 L HA 0.211 4.551 4.340 0.000 0.000 0.285 103 L C 1.332 178.165 176.870 -0.063 0.000 1.035 103 L CA -0.447 54.341 54.840 -0.087 0.000 0.806 103 L CB 1.609 43.673 42.059 0.009 0.000 1.214 103 L HN -0.084 nan 8.230 nan 0.000 0.426 104 E N 2.302 122.462 120.200 -0.067 0.000 2.077 104 E HA -0.183 4.168 4.350 0.000 0.000 0.193 104 E C 1.662 178.275 176.600 0.021 0.000 0.989 104 E CA 1.803 58.185 56.400 -0.030 0.000 0.800 104 E CB 0.072 29.753 29.700 -0.032 0.000 0.746 104 E HN 0.569 nan 8.360 nan 0.000 0.452 105 V N -0.343 119.603 119.914 0.053 0.000 2.490 105 V HA -0.222 3.899 4.120 0.000 0.000 0.250 105 V C 1.852 178.014 176.094 0.113 0.000 1.061 105 V CA 2.032 64.389 62.300 0.096 0.000 1.064 105 V CB -0.752 31.153 31.823 0.137 0.000 0.670 105 V HN 0.175 nan 8.190 nan 0.000 0.461 106 N N 1.066 119.827 118.700 0.101 0.000 2.171 106 N HA -0.047 4.693 4.740 0.000 0.000 0.184 106 N C 2.036 177.586 175.510 0.067 0.000 1.021 106 N CA 1.713 54.820 53.050 0.095 0.000 0.854 106 N CB -0.386 38.125 38.487 0.039 0.000 0.994 106 N HN 0.554 nan 8.380 nan 0.000 0.426 107 R N 0.950 121.472 120.500 0.037 0.000 2.120 107 R HA -0.051 4.290 4.340 0.000 0.000 0.234 107 R C 2.093 178.428 176.300 0.059 0.000 1.123 107 R CA 0.945 57.065 56.100 0.033 0.000 0.975 107 R CB -0.177 30.127 30.300 0.007 0.000 0.866 107 R HN 0.424 nan 8.270 nan 0.000 0.446 108 Q N 0.323 120.163 119.800 0.066 0.000 2.046 108 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 108 Q C 1.965 178.033 176.000 0.113 0.000 0.975 108 Q CA 1.387 57.238 55.803 0.079 0.000 0.836 108 Q CB 0.000 28.782 28.738 0.073 0.000 0.896 108 Q HN 0.177 nan 8.270 nan 0.000 0.428 109 E N 0.858 121.135 120.200 0.129 0.000 2.077 109 E HA -0.147 4.204 4.350 0.000 0.000 0.193 109 E C 1.779 178.506 176.600 0.211 0.000 0.989 109 E CA 0.960 57.463 56.400 0.171 0.000 0.800 109 E CB -0.169 29.632 29.700 0.169 0.000 0.746 109 E HN 0.276 nan 8.360 nan 0.000 0.452 110 L N -0.687 120.636 121.223 0.167 0.000 2.083 110 L HA -0.099 4.241 4.340 0.000 0.000 0.209 110 L C 2.441 179.446 176.870 0.224 0.000 1.083 110 L CA 1.228 56.177 54.840 0.181 0.000 0.752 110 L CB -0.797 41.319 42.059 0.094 0.000 0.899 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 G N -0.299 108.598 108.800 0.161 0.000 2.418 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 111 G C 1.741 176.734 174.900 0.155 0.000 1.158 111 G CA 0.306 45.488 45.100 0.136 0.000 0.771 111 G HN 0.269 nan 8.290 nan 0.000 0.545 112 R N -1.358 119.252 120.500 0.183 0.000 2.152 112 R HA -0.093 4.247 4.340 0.000 0.000 0.232 112 R C 2.195 178.635 176.300 0.235 0.000 1.117 112 R CA 1.227 57.437 56.100 0.182 0.000 0.981 112 R CB -0.253 30.161 30.300 0.190 0.000 0.870 112 R HN 0.587 nan 8.270 nan 0.000 0.451 113 W N 0.633 122.021 121.300 0.146 0.000 2.539 113 W HA 0.062 4.722 4.660 0.001 0.000 0.281 113 W C 1.496 178.092 176.519 0.128 0.000 1.220 113 W CA 0.496 57.948 57.345 0.179 0.000 1.332 113 W CB -0.063 29.565 29.460 0.279 0.000 1.095 113 W HN -0.109 nan 8.180 nan 0.000 0.571 114 L N 0.474 121.858 121.223 0.269 0.000 2.083 114 L HA -0.218 4.122 4.340 0.000 0.000 0.209 114 L C 2.255 179.076 176.870 -0.081 0.000 1.083 114 L CA 1.107 55.992 54.840 0.076 0.000 0.752 114 L CB -0.682 41.472 42.059 0.158 0.000 0.899 114 L HN -0.007 nan 8.230 nan 0.000 0.433 115 Q N -0.039 119.742 119.800 -0.031 0.000 2.319 115 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 115 Q C 0.076 176.028 176.000 -0.079 0.000 0.896 115 Q CA 0.107 55.882 55.803 -0.046 0.000 0.942 115 Q CB 0.600 29.339 28.738 0.000 0.000 1.083 115 Q HN 0.450 nan 8.270 nan 0.000 0.510 116 E N 0.458 120.574 120.200 -0.141 0.000 2.722 116 E HA -0.213 4.137 4.350 0.000 0.000 0.265 116 E C -0.574 176.003 176.600 -0.038 0.000 1.081 116 E CA 0.476 56.794 56.400 -0.138 0.000 0.781 116 E CB -0.994 28.616 29.700 -0.150 0.000 1.372 116 E HN 0.481 nan 8.360 nan 0.000 0.423 117 E N 0.459 120.662 120.200 0.005 0.000 2.416 117 E HA 0.134 4.484 4.350 0.000 0.000 0.254 117 E C -2.193 174.436 176.600 0.049 0.000 1.241 117 E CA -1.460 54.958 56.400 0.031 0.000 0.969 117 E CB 0.232 29.961 29.700 0.049 0.000 0.999 117 E HN -0.048 nan 8.360 nan 0.000 0.481 118 P HA 0.056 nan 4.420 nan 0.000 0.271 118 P C 0.181 177.524 177.300 0.072 0.000 1.220 118 P CA 0.648 63.778 63.100 0.051 0.000 0.768 118 P CB 0.530 32.255 31.700 0.041 0.000 0.848 119 G N 1.819 110.664 108.800 0.074 0.000 2.148 119 G HA2 -0.176 3.785 3.960 0.000 0.000 0.254 119 G HA3 -0.176 3.785 3.960 0.000 0.000 0.254 119 G C 0.500 175.481 174.900 0.135 0.000 0.981 119 G CA -0.023 45.130 45.100 0.088 0.000 0.670 119 G HN 0.851 nan 8.290 nan 0.000 0.528 120 A N -0.392 122.528 122.820 0.166 0.000 2.507 120 A HA 0.541 4.861 4.320 0.000 0.000 0.235 120 A C 0.340 178.095 177.584 0.285 0.000 1.070 120 A CA 0.203 52.406 52.037 0.277 0.000 0.768 120 A CB 0.230 19.428 19.000 0.331 0.000 1.011 120 A HN 1.378 nan 8.150 nan 0.000 0.502 121 F N 1.482 121.539 119.950 0.178 0.000 2.506 121 F HA 0.245 4.772 4.527 0.000 0.000 0.351 121 F C 0.664 176.446 175.800 -0.030 0.000 1.136 121 F CA -0.016 57.960 58.000 -0.040 0.000 1.298 121 F CB 0.475 39.338 39.000 -0.229 0.000 1.145 121 F HN 0.626 nan 8.300 nan 0.000 0.593 122 N N 5.140 123.277 118.700 -0.938 0.000 2.437 122 N HA 0.087 4.827 4.740 0.000 0.000 0.243 122 N C -0.627 174.493 175.510 -0.649 0.000 1.041 122 N CA -0.314 52.426 53.050 -0.517 0.000 0.940 122 N CB 0.087 38.334 38.487 -0.400 0.000 1.133 122 N HN 0.671 nan 8.380 nan 0.000 0.506 123 W N 1.848 123.188 121.300 0.068 0.000 3.316 123 W HA 0.097 4.758 4.660 0.000 0.000 0.327 123 W C 2.052 178.676 176.519 0.175 0.000 1.232 123 W CA -0.208 57.211 57.345 0.122 0.000 1.805 123 W CB 0.097 29.524 29.460 -0.055 0.000 1.090 123 W HN 0.634 nan 8.180 nan 0.000 0.654 124 S N 0.203 116.015 115.700 0.187 0.000 2.387 124 S HA -0.292 4.178 4.470 0.000 0.000 0.230 124 S C 1.879 176.364 174.600 -0.191 0.000 1.035 124 S CA 1.256 59.362 58.200 -0.156 0.000 1.014 124 S CB -0.395 62.455 63.200 -0.584 0.000 0.836 124 S HN 0.080 nan 8.310 nan 0.000 0.466 125 M N 0.543 120.109 119.600 -0.057 0.000 2.117 125 M HA -0.003 4.477 4.480 0.000 0.000 0.262 125 M C 2.111 178.445 176.300 0.056 0.000 1.065 125 M CA 1.435 56.705 55.300 -0.050 0.000 1.114 125 M CB -1.721 30.804 32.600 -0.125 0.000 1.361 125 M HN 0.377 nan 8.290 nan 0.000 0.408 126 Y N 0.477 120.875 120.300 0.162 0.000 2.200 126 Y HA -0.123 4.428 4.550 0.001 0.000 0.290 126 Y C 2.781 178.815 175.900 0.224 0.000 1.137 126 Y CA 1.585 59.823 58.100 0.229 0.000 1.163 126 Y CB -0.956 37.730 38.460 0.376 0.000 0.988 126 Y HN 0.247 nan 8.280 nan 0.000 0.518 127 S N -0.133 115.798 115.700 0.384 0.000 2.356 127 S HA -0.261 4.210 4.470 0.000 0.000 0.223 127 S C 1.897 176.664 174.600 0.278 0.000 1.032 127 S CA 1.524 59.931 58.200 0.346 0.000 1.005 127 S CB -0.442 63.043 63.200 0.474 0.000 0.867 127 S HN 0.523 nan 8.310 nan 0.000 0.449 128 Q N 0.170 120.054 119.800 0.141 0.000 2.096 128 Q HA -0.141 4.200 4.340 0.000 0.000 0.204 128 Q C 2.081 178.117 176.000 0.060 0.000 0.982 128 Q CA 1.389 57.227 55.803 0.059 0.000 0.850 128 Q CB -0.248 28.395 28.738 -0.158 0.000 0.901 128 Q HN 0.659 nan 8.270 nan 0.000 0.422 129 H N -0.516 118.563 119.070 0.015 0.000 2.395 129 H HA -0.001 4.555 4.556 0.000 0.000 0.299 129 H C 2.116 177.473 175.328 0.048 0.000 1.070 129 H CA 0.998 57.049 56.048 0.005 0.000 1.356 129 H CB 0.134 29.863 29.762 -0.055 0.000 1.401 129 H HN 0.317 nan 8.280 nan 0.000 0.524 130 A N 0.680 123.621 122.820 0.203 0.000 1.892 130 A HA -0.206 4.115 4.320 0.000 0.000 0.218 130 A C 2.781 180.432 177.584 0.111 0.000 1.188 130 A CA 1.738 53.867 52.037 0.154 0.000 0.631 130 A CB -1.166 17.937 19.000 0.172 0.000 0.822 130 A HN 0.493 nan 8.150 nan 0.000 0.447 131 C N -1.559 117.814 119.300 0.121 0.000 2.429 131 C HA -0.040 4.420 4.460 0.000 0.000 0.277 131 C C 2.495 177.516 174.990 0.052 0.000 1.262 131 C CA 0.958 60.034 59.018 0.097 0.000 1.733 131 C CB -1.462 26.361 27.740 0.138 0.000 2.010 131 C HN 0.618 nan 8.230 nan 0.000 0.483 132 L N 0.914 122.148 121.223 0.019 0.000 1.971 132 L HA -0.142 4.199 4.340 0.000 0.000 0.215 132 L C 2.233 179.098 176.870 -0.008 0.000 1.072 132 L CA 1.938 56.758 54.840 -0.034 0.000 0.758 132 L CB -0.791 41.177 42.059 -0.152 0.000 0.889 132 L HN 0.317 nan 8.230 nan 0.000 0.433 133 I N -1.090 119.487 120.570 0.013 0.000 2.315 133 I HA -0.264 3.906 4.170 0.000 0.000 0.248 133 I C 2.251 178.380 176.117 0.020 0.000 1.117 133 I CA 1.050 62.361 61.300 0.019 0.000 1.404 133 I CB -0.261 37.759 38.000 0.034 0.000 1.071 133 I HN 0.346 nan 8.210 nan 0.000 0.419 134 E N 0.690 120.911 120.200 0.034 0.000 2.204 134 E HA -0.075 4.275 4.350 0.000 0.000 0.194 134 E C 1.358 177.974 176.600 0.027 0.000 0.989 134 E CA 0.627 57.049 56.400 0.037 0.000 0.824 134 E CB -0.110 29.621 29.700 0.052 0.000 0.756 134 E HN 0.569 nan 8.360 nan 0.000 0.477 135 G N 1.789 110.602 108.800 0.022 0.000 2.323 135 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 135 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 135 G C 0.358 175.267 174.900 0.015 0.000 1.040 135 G CA 0.735 45.844 45.100 0.015 0.000 0.942 135 G HN 0.241 nan 8.290 nan 0.000 0.506 136 K N -0.432 119.979 120.400 0.018 0.000 2.455 136 K HA 0.411 4.731 4.320 0.000 0.000 0.206 136 K C 1.761 178.368 176.600 0.011 0.000 1.027 136 K CA 0.028 56.323 56.287 0.012 0.000 1.113 136 K CB 0.627 33.133 32.500 0.010 0.000 0.850 136 K HN 1.186 nan 8.250 nan 0.000 0.503 137 G N 2.422 111.232 108.800 0.016 0.000 2.180 137 G HA2 -0.348 3.613 3.960 0.000 0.000 0.263 137 G HA3 -0.348 3.613 3.960 0.000 0.000 0.263 137 G C -0.079 174.833 174.900 0.020 0.000 0.989 137 G CA 0.601 45.711 45.100 0.016 0.000 0.692 137 G HN 0.514 nan 8.290 nan 0.000 0.526 138 E N 0.260 120.476 120.200 0.027 0.000 2.373 138 E HA 0.391 4.741 4.350 0.000 0.000 0.267 138 E C 1.367 177.999 176.600 0.052 0.000 1.032 138 E CA -0.307 56.109 56.400 0.028 0.000 0.889 138 E CB 0.303 30.021 29.700 0.031 0.000 0.984 138 E HN 0.661 nan 8.360 nan 0.000 0.425 139 C N 5.186 124.499 119.300 0.022 0.000 2.534 139 C HA 0.348 4.808 4.460 0.000 0.000 0.385 139 C C 1.701 176.715 174.990 0.039 0.000 1.264 139 C CA -0.752 58.276 59.018 0.017 0.000 2.342 139 C CB -0.236 27.448 27.740 -0.094 0.000 2.564 139 C HN 1.054 nan 8.230 nan 0.000 0.603 140 W N 1.109 122.440 121.300 0.052 0.000 2.595 140 W HA 0.052 4.712 4.660 0.001 0.000 0.257 140 W C 1.296 177.871 176.519 0.093 0.000 1.267 140 W CA 0.760 58.156 57.345 0.085 0.000 1.300 140 W CB -1.020 28.504 29.460 0.107 0.000 1.120 140 W HN 0.761 nan 8.180 nan 0.000 0.618 141 Q N 1.365 120.788 119.800 -0.628 0.000 2.123 141 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 141 Q C 1.677 177.563 176.000 -0.189 0.000 0.966 141 Q CA 2.105 57.588 55.803 -0.533 0.000 0.845 141 Q CB -0.433 27.900 28.738 -0.675 0.000 0.907 141 Q HN 0.104 nan 8.270 nan 0.000 0.439 142 D N -0.024 120.295 120.400 -0.136 0.000 2.149 142 D HA -0.130 4.511 4.640 0.000 0.000 0.201 142 D C 1.641 177.943 176.300 0.005 0.000 0.972 142 D CA 0.964 54.927 54.000 -0.062 0.000 0.835 142 D CB -0.041 40.726 40.800 -0.055 0.000 0.966 142 D HN 0.057 nan 8.370 nan 0.000 0.476 143 K N 1.461 121.898 120.400 0.062 0.000 2.002 143 K HA -0.111 4.209 4.320 0.000 0.000 0.209 143 K C 1.757 178.457 176.600 0.167 0.000 1.048 143 K CA 1.331 57.691 56.287 0.122 0.000 0.930 143 K CB -0.168 32.446 32.500 0.190 0.000 0.714 143 K HN 0.045 nan 8.250 nan 0.000 0.438 144 E N -0.118 120.223 120.200 0.235 0.000 2.153 144 E HA -0.178 4.172 4.350 0.000 0.000 0.194 144 E C 2.214 178.888 176.600 0.125 0.000 0.988 144 E CA 0.785 57.371 56.400 0.311 0.000 0.811 144 E CB -0.071 29.863 29.700 0.390 0.000 0.746 144 E HN 0.278 nan 8.360 nan 0.000 0.466 145 R N 0.937 121.458 120.500 0.036 0.000 2.092 145 R HA -0.146 4.194 4.340 0.000 0.000 0.231 145 R C 2.353 178.655 176.300 0.003 0.000 1.119 145 R CA 1.314 57.401 56.100 -0.022 0.000 0.970 145 R CB 0.014 30.284 30.300 -0.050 0.000 0.864 145 R HN 0.140 nan 8.270 nan 0.000 0.440 146 Q N 0.181 119.996 119.800 0.025 0.000 2.079 146 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 146 Q C 2.044 178.071 176.000 0.046 0.000 0.974 146 Q CA 1.160 56.976 55.803 0.021 0.000 0.840 146 Q CB 0.016 28.759 28.738 0.009 0.000 0.898 146 Q HN 0.247 nan 8.270 nan 0.000 0.430 147 L N 0.915 122.195 121.223 0.096 0.000 1.994 147 L HA -0.150 4.190 4.340 0.000 0.000 0.208 147 L C 2.213 179.167 176.870 0.140 0.000 1.071 147 L CA 1.774 56.693 54.840 0.133 0.000 0.745 147 L CB -0.435 41.758 42.059 0.222 0.000 0.892 147 L HN 0.105 nan 8.230 nan 0.000 0.431 148 R N -0.601 119.976 120.500 0.128 0.000 2.091 148 R HA -0.169 4.171 4.340 0.000 0.000 0.238 148 R C 2.189 178.505 176.300 0.028 0.000 1.136 148 R CA 1.432 57.563 56.100 0.051 0.000 0.959 148 R CB -0.672 29.568 30.300 -0.100 0.000 0.856 148 R HN 0.550 nan 8.270 nan 0.000 0.437 149 A N 1.023 123.852 122.820 0.015 0.000 1.897 149 A HA -0.109 4.211 4.320 0.000 0.000 0.215 149 A C 1.990 179.584 177.584 0.017 0.000 1.181 149 A CA 0.991 53.032 52.037 0.006 0.000 0.620 149 A CB -0.207 18.790 19.000 -0.005 0.000 0.821 149 A HN 0.205 nan 8.150 nan 0.000 0.443 150 R N -0.588 119.929 120.500 0.028 0.000 2.240 150 R HA 0.092 4.432 4.340 0.000 0.000 0.203 150 R C -0.215 176.106 176.300 0.035 0.000 1.011 150 R CA 0.178 56.297 56.100 0.031 0.000 1.007 150 R CB -0.157 30.163 30.300 0.035 0.000 0.911 150 R HN 0.295 nan 8.270 nan 0.000 0.468 151 V N 3.143 123.082 119.914 0.042 0.000 2.415 151 V HA 0.000 4.120 4.120 0.000 0.000 0.267 151 V C 0.915 177.027 176.094 0.031 0.000 1.042 151 V CA 0.443 62.766 62.300 0.038 0.000 1.000 151 V CB 1.075 32.934 31.823 0.060 0.000 1.015 151 V HN 0.120 nan 8.190 nan 0.000 0.478 152 K N 4.827 125.240 120.400 0.022 0.000 2.323 152 K HA 0.170 4.490 4.320 0.000 0.000 0.197 152 K C 0.725 177.333 176.600 0.015 0.000 1.043 152 K CA 0.564 56.861 56.287 0.017 0.000 0.997 152 K CB 0.248 32.758 32.500 0.016 0.000 0.807 152 K HN 0.813 nan 8.250 nan 0.000 0.497 153 R N -1.415 119.093 120.500 0.013 0.000 2.690 153 R HA 0.441 4.782 4.340 0.000 0.000 0.269 153 R C -1.460 174.844 176.300 0.006 0.000 1.037 153 R CA -0.754 55.352 56.100 0.009 0.000 0.877 153 R CB 1.101 31.403 30.300 0.003 0.000 1.255 153 R HN -0.242 nan 8.270 nan 0.000 0.467 154 V N 3.099 123.017 119.914 0.006 0.000 2.349 154 V HA 0.397 4.517 4.120 0.000 0.000 0.284 154 V C -0.254 175.835 176.094 -0.008 0.000 1.014 154 V CA -0.642 61.659 62.300 0.001 0.000 0.826 154 V CB 1.212 33.044 31.823 0.015 0.000 1.009 154 V HN 0.507 nan 8.190 nan 0.000 0.431 155 L N 6.851 128.064 121.223 -0.017 0.000 2.331 155 L HA 0.620 4.960 4.340 0.000 0.000 0.275 155 L C -2.237 174.616 176.870 -0.029 0.000 1.022 155 L CA -2.024 52.804 54.840 -0.021 0.000 0.812 155 L CB 2.458 44.505 42.059 -0.020 0.000 1.257 155 L HN 0.340 nan 8.230 nan 0.000 0.435 156 P HA 0.250 nan 4.420 nan 0.000 0.271 156 P C -0.910 176.375 177.300 -0.025 0.000 1.218 156 P CA 0.023 63.094 63.100 -0.050 0.000 0.780 156 P CB 1.980 33.636 31.700 -0.074 0.000 0.901 157 I N 0.966 121.539 120.570 0.005 0.000 2.913 157 I HA 0.391 4.561 4.170 0.000 0.000 0.302 157 I C -1.814 174.382 176.117 0.133 0.000 1.246 157 I CA -0.713 60.605 61.300 0.031 0.000 1.010 157 I CB 2.802 40.798 38.000 -0.007 0.000 1.259 157 I HN 0.193 nan 8.210 nan 0.000 0.434 158 D N 5.300 125.756 120.400 0.092 0.000 2.479 158 D HA 0.195 4.835 4.640 0.000 0.000 0.246 158 D C 0.590 176.856 176.300 -0.056 0.000 1.336 158 D CA -0.383 53.672 54.000 0.093 0.000 0.967 158 D CB 2.034 42.968 40.800 0.223 0.000 1.275 158 D HN 0.371 nan 8.370 nan 0.000 0.577 159 V N 2.486 122.283 119.914 -0.196 0.000 2.913 159 V HA -0.098 4.023 4.120 0.000 0.000 0.260 159 V C 1.487 177.554 176.094 -0.045 0.000 1.098 159 V CA 1.144 63.342 62.300 -0.170 0.000 1.121 159 V CB -0.742 30.920 31.823 -0.269 0.000 0.714 159 V HN 0.528 nan 8.190 nan 0.000 0.487 160 H N -0.011 119.081 119.070 0.037 0.000 2.529 160 H HA 0.206 4.762 4.556 0.000 0.000 0.277 160 H C 0.838 176.092 175.328 -0.123 0.000 0.999 160 H CA 0.579 56.671 56.048 0.073 0.000 1.256 160 H CB 0.060 29.825 29.762 0.005 0.000 1.402 160 H HN 0.537 nan 8.280 nan 0.000 0.566 161 Q N 1.036 120.771 119.800 -0.108 0.000 2.293 161 Q HA 0.096 4.436 4.340 0.000 0.000 0.251 161 Q C -1.644 174.012 176.000 -0.574 0.000 0.930 161 Q CA -1.898 53.758 55.803 -0.245 0.000 0.893 161 Q CB 0.892 29.572 28.738 -0.096 0.000 1.215 161 Q HN 0.126 nan 8.270 nan 0.000 0.425 162 P HA -0.142 nan 4.420 nan 0.000 0.219 162 P C -0.319 176.869 177.300 -0.186 0.000 1.146 162 P CA 1.330 64.176 63.100 -0.424 0.000 0.808 162 P CB 0.424 32.020 31.700 -0.173 0.000 0.779 163 Q N -1.209 118.506 119.800 -0.141 0.000 2.571 163 Q HA 0.221 4.561 4.340 0.000 0.000 0.243 163 Q C -1.957 174.002 176.000 -0.068 0.000 1.055 163 Q CA -1.752 54.008 55.803 -0.073 0.000 0.815 163 Q CB 0.679 29.389 28.738 -0.047 0.000 1.151 163 Q HN 0.068 nan 8.270 nan 0.000 0.519 164 P HA -0.196 nan 4.420 nan 0.000 0.218 164 P C 0.495 177.781 177.300 -0.024 0.000 1.146 164 P CA 1.229 64.303 63.100 -0.043 0.000 0.813 164 P CB 0.392 32.077 31.700 -0.026 0.000 0.778 165 L N -2.986 118.224 121.223 -0.023 0.000 2.145 165 L HA 0.248 4.588 4.340 0.000 0.000 0.201 165 L C 1.398 178.259 176.870 -0.016 0.000 1.075 165 L CA 0.902 55.731 54.840 -0.018 0.000 0.773 165 L CB -0.687 41.362 42.059 -0.017 0.000 0.936 165 L HN 0.138 nan 8.230 nan 0.000 0.451 166 G N -1.954 106.834 108.800 -0.019 0.000 2.298 166 G HA2 0.065 4.025 3.960 0.000 0.000 0.309 166 G HA3 0.065 4.025 3.960 0.000 0.000 0.309 166 G C 0.136 175.026 174.900 -0.016 0.000 1.279 166 G CA -0.174 44.916 45.100 -0.018 0.000 1.042 166 G HN 0.109 nan 8.290 nan 0.000 0.480 167 A N -0.439 122.373 122.820 -0.014 0.000 1.821 167 A HA 0.483 4.803 4.320 0.000 0.000 0.215 167 A C 1.894 179.472 177.584 -0.010 0.000 1.216 167 A CA 2.708 54.738 52.037 -0.012 0.000 0.615 167 A CB -0.911 18.083 19.000 -0.010 0.000 0.862 167 A HN 2.352 nan 8.150 nan 0.000 0.450 168 G N 0.408 109.203 108.800 -0.009 0.000 3.205 168 G HA2 0.464 4.424 3.960 0.000 0.000 0.343 168 G HA3 0.464 4.424 3.960 0.000 0.000 0.343 168 G C -0.090 174.806 174.900 -0.007 0.000 1.305 168 G CA 0.510 45.606 45.100 -0.007 0.000 1.120 168 G HN 0.775 nan 8.290 nan 0.000 0.472 169 S N 2.255 117.950 115.700 -0.008 0.000 2.562 169 S HA 0.447 4.917 4.470 0.000 0.000 0.275 169 S C -1.397 173.200 174.600 -0.006 0.000 1.281 169 S CA -1.197 56.998 58.200 -0.008 0.000 1.045 169 S CB 2.102 65.296 63.200 -0.011 0.000 0.962 169 S HN 0.126 nan 8.310 nan 0.000 0.503 170 P HA 0.110 nan 4.420 nan 0.000 0.234 170 P C 0.096 177.395 177.300 -0.001 0.000 1.162 170 P CA 0.685 63.784 63.100 -0.002 0.000 0.759 170 P CB -0.283 31.416 31.700 -0.002 0.000 0.813 171 A N 1.063 123.881 122.820 -0.003 0.000 2.409 171 A HA 0.378 4.698 4.320 0.000 0.000 0.267 171 A C -2.214 175.371 177.584 0.001 0.000 1.127 171 A CA -1.346 50.689 52.037 -0.003 0.000 0.795 171 A CB -0.571 18.424 19.000 -0.009 0.000 1.061 171 A HN 0.018 nan 8.150 nan 0.000 0.502 172 P HA 0.274 nan 4.420 nan 0.000 0.262 172 P C -0.855 176.452 177.300 0.011 0.000 1.199 172 P CA 0.548 63.655 63.100 0.013 0.000 0.763 172 P CB 0.325 32.039 31.700 0.022 0.000 0.790 173 L N 5.254 126.483 121.223 0.010 0.000 2.370 173 L HA 0.584 4.925 4.340 0.000 0.000 0.266 173 L C -1.804 175.072 176.870 0.011 0.000 1.002 173 L CA -1.998 52.847 54.840 0.008 0.000 0.818 173 L CB 1.981 44.040 42.059 0.001 0.000 1.325 173 L HN 0.294 nan 8.230 nan 0.000 0.418 174 P HA 0.371 nan 4.420 nan 0.000 0.282 174 P C -0.827 176.486 177.300 0.021 0.000 1.249 174 P CA -0.451 62.655 63.100 0.010 0.000 0.806 174 P CB 1.555 33.258 31.700 0.005 0.000 0.984 175 A N 2.037 124.866 122.820 0.015 0.000 2.445 175 A HA 0.065 4.385 4.320 0.000 0.000 0.242 175 A C 1.096 178.706 177.584 0.043 0.000 1.075 175 A CA -0.153 51.895 52.037 0.018 0.000 0.777 175 A CB -0.079 18.912 19.000 -0.015 0.000 1.013 175 A HN 0.589 nan 8.150 nan 0.000 0.493 176 D N 0.329 120.781 120.400 0.086 0.000 2.224 176 D HA 0.218 4.858 4.640 0.000 0.000 0.205 176 D C 0.643 177.038 176.300 0.159 0.000 0.965 176 D CA 1.874 55.975 54.000 0.168 0.000 0.852 176 D CB 0.153 41.146 40.800 0.322 0.000 0.947 176 D HN 0.729 nan 8.370 nan 0.000 0.494 177 A N -0.136 122.681 122.820 -0.006 0.000 2.594 177 A HA 0.651 4.971 4.320 0.000 0.000 0.295 177 A C -1.437 176.079 177.584 -0.114 0.000 1.071 177 A CA -0.612 51.392 52.037 -0.055 0.000 0.685 177 A CB 1.257 20.120 19.000 -0.228 0.000 1.285 177 A HN 0.033 nan 8.150 nan 0.000 0.405 178 L N 1.138 122.338 121.223 -0.038 0.000 2.362 178 L HA 0.781 5.121 4.340 0.000 0.000 0.271 178 L C -0.982 175.852 176.870 -0.060 0.000 1.002 178 L CA -1.096 53.712 54.840 -0.053 0.000 0.818 178 L CB 2.069 44.123 42.059 -0.008 0.000 1.298 178 L HN 0.473 nan 8.230 nan 0.000 0.420 179 V N 1.162 121.028 119.914 -0.080 0.000 2.709 179 V HA 0.630 4.751 4.120 0.000 0.000 0.308 179 V C -0.592 175.444 176.094 -0.095 0.000 1.062 179 V CA -0.420 61.834 62.300 -0.076 0.000 0.901 179 V CB 2.122 33.906 31.823 -0.064 0.000 1.003 179 V HN 0.784 nan 8.190 nan 0.000 0.425 180 S N 2.654 118.293 115.700 -0.102 0.000 2.566 180 S HA 0.831 5.301 4.470 0.000 0.000 0.273 180 S C -1.027 173.498 174.600 -0.125 0.000 1.157 180 S CA 0.088 58.224 58.200 -0.107 0.000 0.938 180 S CB 1.586 64.726 63.200 -0.100 0.000 1.087 180 S HN 1.354 nan 8.310 nan 0.000 0.474 181 A N 3.036 125.794 122.820 -0.103 0.000 2.332 181 A HA 0.774 5.094 4.320 0.000 0.000 0.300 181 A C -0.249 177.364 177.584 0.048 0.000 1.153 181 A CA -0.550 51.405 52.037 -0.137 0.000 0.764 181 A CB -0.315 18.692 19.000 0.011 0.000 1.174 181 A HN 1.454 nan 8.150 nan 0.000 0.467 182 F N 0.353 120.320 119.950 0.029 0.000 3.091 182 F HA -0.297 4.230 4.527 0.000 0.000 0.288 182 F C 1.467 177.303 175.800 0.060 0.000 0.907 182 F CA 0.813 58.847 58.000 0.056 0.000 1.028 182 F CB -1.743 37.310 39.000 0.089 0.000 1.022 182 F HN 0.693 nan 8.300 nan 0.000 0.665 183 C N -0.250 119.125 119.300 0.124 0.000 2.598 183 C HA 0.177 4.637 4.460 0.000 0.000 0.291 183 C C 2.574 177.597 174.990 0.054 0.000 1.437 183 C CA 0.854 59.898 59.018 0.043 0.000 1.864 183 C CB -1.034 26.675 27.740 -0.051 0.000 2.068 183 C HN 0.521 nan 8.230 nan 0.000 0.618 184 L N 2.210 123.455 121.223 0.037 0.000 1.956 184 L HA -0.165 4.176 4.340 0.000 0.000 0.216 184 L C 2.901 179.946 176.870 0.292 0.000 1.073 184 L CA 2.556 57.402 54.840 0.010 0.000 0.762 184 L CB -1.241 40.635 42.059 -0.305 0.000 0.889 184 L HN 0.584 nan 8.230 nan 0.000 0.433 185 E N 1.144 121.669 120.200 0.541 0.000 2.209 185 E HA -0.228 4.122 4.350 0.000 0.000 0.196 185 E C 1.861 178.676 176.600 0.359 0.000 0.993 185 E CA 1.579 58.275 56.400 0.494 0.000 0.819 185 E CB -0.175 29.752 29.700 0.379 0.000 0.745 185 E HN 0.481 nan 8.360 nan 0.000 0.477 186 A N 1.331 124.360 122.820 0.348 0.000 2.169 186 A HA 0.109 4.430 4.320 0.000 0.000 0.212 186 A C 2.097 179.934 177.584 0.422 0.000 1.153 186 A CA 0.855 53.147 52.037 0.425 0.000 0.756 186 A CB -0.013 19.274 19.000 0.478 0.000 0.813 186 A HN 0.289 nan 8.150 nan 0.000 0.471 187 V N -4.322 115.752 119.914 0.267 0.000 3.477 187 V HA 0.369 4.489 4.120 0.000 0.000 0.297 187 V C 0.187 176.460 176.094 0.299 0.000 1.433 187 V CA 0.048 62.478 62.300 0.217 0.000 1.052 187 V CB -0.038 31.731 31.823 -0.089 0.000 0.895 187 V HN 0.132 nan 8.190 nan 0.000 0.438 188 S N 3.202 119.075 115.700 0.288 0.000 2.449 188 S HA 0.546 5.016 4.470 0.000 0.000 0.310 188 S C -1.737 172.987 174.600 0.207 0.000 1.096 188 S CA -0.740 57.627 58.200 0.279 0.000 1.095 188 S CB 2.083 65.470 63.200 0.312 0.000 1.007 188 S HN 0.336 nan 8.310 nan 0.000 0.474 189 P HA -0.014 nan 4.420 nan 0.000 0.223 189 P C -0.171 177.187 177.300 0.096 0.000 1.151 189 P CA 1.125 64.288 63.100 0.104 0.000 0.787 189 P CB -0.137 31.599 31.700 0.061 0.000 0.788 190 D N -3.077 117.387 120.400 0.106 0.000 2.713 190 D HA 0.036 4.677 4.640 0.000 0.000 0.306 190 D C 0.766 177.128 176.300 0.103 0.000 1.299 190 D CA -0.869 53.181 54.000 0.083 0.000 0.823 190 D CB 0.034 40.868 40.800 0.057 0.000 1.353 190 D HN -0.209 nan 8.370 nan 0.000 0.447 191 L N -0.032 121.227 121.223 0.060 0.000 2.042 191 L HA -0.077 4.263 4.340 0.000 0.000 0.210 191 L C 2.217 179.165 176.870 0.130 0.000 1.076 191 L CA 2.120 56.995 54.840 0.058 0.000 0.749 191 L CB -0.465 41.592 42.059 -0.003 0.000 0.893 191 L HN 0.660 nan 8.230 nan 0.000 0.432 192 A N -1.288 121.585 122.820 0.089 0.000 2.015 192 A HA -0.145 4.175 4.320 0.000 0.000 0.219 192 A C 2.329 179.964 177.584 0.085 0.000 1.163 192 A CA 1.694 53.777 52.037 0.076 0.000 0.646 192 A CB -0.431 18.597 19.000 0.047 0.000 0.806 192 A HN 0.527 nan 8.150 nan 0.000 0.448 193 S N -0.816 114.951 115.700 0.111 0.000 2.371 193 S HA -0.100 4.371 4.470 0.000 0.000 0.224 193 S C 1.652 176.333 174.600 0.136 0.000 1.029 193 S CA 1.172 59.444 58.200 0.120 0.000 0.978 193 S CB -0.593 62.690 63.200 0.139 0.000 0.833 193 S HN 0.619 nan 8.310 nan 0.000 0.466 194 F N 2.613 122.583 119.950 0.034 0.000 2.120 194 F HA -0.256 4.271 4.527 0.001 0.000 0.300 194 F C 2.591 178.376 175.800 -0.026 0.000 1.095 194 F CA 1.975 59.986 58.000 0.017 0.000 1.249 194 F CB -0.436 38.578 39.000 0.023 0.000 0.995 194 F HN 0.134 nan 8.300 nan 0.000 0.480 195 Q N 0.589 120.476 119.800 0.144 0.000 2.050 195 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 195 Q C 2.347 178.264 176.000 -0.137 0.000 0.980 195 Q CA 1.905 57.724 55.803 0.025 0.000 0.840 195 Q CB -0.285 28.493 28.738 0.066 0.000 0.898 195 Q HN 0.370 nan 8.270 nan 0.000 0.424 196 R N -0.411 119.991 120.500 -0.163 0.000 2.073 196 R HA -0.088 4.252 4.340 0.000 0.000 0.234 196 R C 2.313 178.151 176.300 -0.769 0.000 1.134 196 R CA 1.193 57.063 56.100 -0.384 0.000 0.952 196 R CB -0.649 29.508 30.300 -0.239 0.000 0.850 196 R HN 0.371 nan 8.270 nan 0.000 0.433 197 A N 1.393 123.943 122.820 -0.452 0.000 1.917 197 A HA -0.199 4.121 4.320 0.000 0.000 0.219 197 A C 2.099 179.492 177.584 -0.319 0.000 1.182 197 A CA 1.278 53.119 52.037 -0.327 0.000 0.633 197 A CB -0.535 18.331 19.000 -0.224 0.000 0.819 197 A HN 0.230 nan 8.150 nan 0.000 0.448 198 L N 0.221 121.222 121.223 -0.369 0.000 2.017 198 L HA -0.170 4.170 4.340 0.000 0.000 0.208 198 L C 1.780 178.575 176.870 -0.125 0.000 1.073 198 L CA 2.487 57.168 54.840 -0.264 0.000 0.745 198 L CB -0.793 41.095 42.059 -0.285 0.000 0.894 198 L HN 0.380 nan 8.230 nan 0.000 0.432 199 D N -1.190 119.107 120.400 -0.171 0.000 2.133 199 D HA -0.230 4.410 4.640 0.000 0.000 0.195 199 D C 1.930 178.218 176.300 -0.020 0.000 0.997 199 D CA 1.903 55.844 54.000 -0.098 0.000 0.840 199 D CB -0.257 40.466 40.800 -0.129 0.000 0.947 199 D HN 0.604 nan 8.370 nan 0.000 0.452 200 H N 0.820 119.871 119.070 -0.032 0.000 2.253 200 H HA -0.094 4.462 4.556 0.001 0.000 0.296 200 H C 2.515 177.822 175.328 -0.035 0.000 1.074 200 H CA 1.322 57.350 56.048 -0.033 0.000 1.263 200 H CB -0.271 29.466 29.762 -0.041 0.000 1.363 200 H HN 0.211 nan 8.280 nan 0.000 0.489 201 I N -0.567 120.051 120.570 0.080 0.000 2.423 201 I HA -0.183 3.987 4.170 0.000 0.000 0.254 201 I C 1.763 177.906 176.117 0.043 0.000 1.151 201 I CA 1.578 62.895 61.300 0.028 0.000 1.421 201 I CB -0.493 37.494 38.000 -0.022 0.000 1.079 201 I HN 0.101 nan 8.210 nan 0.000 0.431 202 T N 1.222 115.813 114.554 0.061 0.000 2.881 202 T HA -0.153 4.197 4.350 0.000 0.000 0.270 202 T C 1.974 176.677 174.700 0.005 0.000 1.068 202 T CA 2.128 64.269 62.100 0.068 0.000 1.131 202 T CB -0.672 68.225 68.868 0.048 0.000 0.871 202 T HN 0.743 nan 8.240 nan 0.000 0.479 203 T N 1.094 115.657 114.554 0.013 0.000 2.929 203 T HA 0.016 4.366 4.350 0.000 0.000 0.271 203 T C 1.829 176.527 174.700 -0.002 0.000 1.085 203 T CA 0.771 62.872 62.100 0.001 0.000 1.125 203 T CB -0.639 68.240 68.868 0.017 0.000 0.874 203 T HN 0.361 nan 8.240 nan 0.000 0.494 204 L N -0.395 120.832 121.223 0.007 0.000 2.418 204 L HA 0.354 4.694 4.340 0.000 0.000 0.218 204 L C 0.877 177.750 176.870 0.004 0.000 1.125 204 L CA -0.144 54.697 54.840 0.002 0.000 0.835 204 L CB -0.276 41.783 42.059 0.000 0.000 0.953 204 L HN 0.286 nan 8.230 nan 0.000 0.454 205 L N 1.195 122.422 121.223 0.007 0.000 2.276 205 L HA 0.270 4.610 4.340 0.000 0.000 0.286 205 L C 0.564 177.426 176.870 -0.013 0.000 1.061 205 L CA -0.201 54.646 54.840 0.011 0.000 0.807 205 L CB 0.715 42.801 42.059 0.046 0.000 1.177 205 L HN 0.060 nan 8.230 nan 0.000 0.429 206 R N 6.166 126.665 120.500 -0.001 0.000 2.623 206 R HA 0.223 4.563 4.340 0.000 0.000 0.271 206 R C -2.447 173.831 176.300 -0.036 0.000 1.043 206 R CA -1.094 55.000 56.100 -0.009 0.000 1.083 206 R CB 0.232 30.541 30.300 0.015 0.000 0.974 206 R HN 0.473 nan 8.270 nan 0.000 0.436 207 P HA 0.032 nan 4.420 nan 0.000 0.263 207 P C 0.303 177.562 177.300 -0.068 0.000 1.195 207 P CA 1.283 64.338 63.100 -0.076 0.000 0.762 207 P CB 0.560 32.224 31.700 -0.061 0.000 0.799 208 G N 2.077 110.814 108.800 -0.105 0.000 2.241 208 G HA2 -0.186 3.775 3.960 0.000 0.000 0.244 208 G HA3 -0.186 3.775 3.960 0.000 0.000 0.244 208 G C 0.712 175.489 174.900 -0.206 0.000 0.998 208 G CA -0.108 44.920 45.100 -0.121 0.000 0.621 208 G HN 0.870 nan 8.290 nan 0.000 0.519 209 G N -0.561 108.162 108.800 -0.129 0.000 2.647 209 G HA2 0.471 4.431 3.960 0.000 0.000 0.271 209 G HA3 0.471 4.431 3.960 0.000 0.000 0.271 209 G C -0.272 174.496 174.900 -0.220 0.000 1.300 209 G CA 0.026 45.077 45.100 -0.081 0.000 0.997 209 G HN 0.520 nan 8.290 nan 0.000 0.533 210 H N -1.234 117.951 119.070 0.192 0.000 2.622 210 H HA 0.452 5.008 4.556 0.000 0.000 0.363 210 H C -1.027 174.398 175.328 0.162 0.000 1.151 210 H CA -0.544 55.647 56.048 0.238 0.000 1.184 210 H CB 2.242 32.178 29.762 0.289 0.000 1.643 210 H HN 0.324 nan 8.280 nan 0.000 0.531 211 L N 3.260 124.645 121.223 0.269 0.000 2.356 211 L HA 0.376 4.716 4.340 0.000 0.000 0.277 211 L C -1.402 175.460 176.870 -0.012 0.000 0.996 211 L CA -0.443 54.432 54.840 0.059 0.000 0.822 211 L CB 1.032 43.015 42.059 -0.126 0.000 1.256 211 L HN 0.463 nan 8.230 nan 0.000 0.413 212 L N 6.423 127.596 121.223 -0.083 0.000 2.301 212 L HA 0.462 4.802 4.340 0.000 0.000 0.278 212 L C -0.948 175.815 176.870 -0.180 0.000 1.022 212 L CA -0.564 54.169 54.840 -0.178 0.000 0.854 212 L CB 1.461 43.445 42.059 -0.124 0.000 1.226 212 L HN 0.526 nan 8.230 nan 0.000 0.429 213 L N 5.207 126.276 121.223 -0.256 0.000 2.296 213 L HA 0.613 4.954 4.340 0.000 0.000 0.286 213 L C -0.615 176.144 176.870 -0.185 0.000 1.023 213 L CA 0.069 54.822 54.840 -0.144 0.000 0.812 213 L CB 1.339 43.382 42.059 -0.027 0.000 1.223 213 L HN 0.377 nan 8.230 nan 0.000 0.421 214 I N 4.502 124.891 120.570 -0.300 0.000 2.509 214 I HA 0.821 4.991 4.170 0.000 0.000 0.293 214 I C 0.300 175.750 176.117 -1.112 0.000 1.020 214 I CA -0.480 60.463 61.300 -0.596 0.000 1.088 214 I CB 1.967 39.766 38.000 -0.337 0.000 1.267 214 I HN 0.744 nan 8.210 nan 0.000 0.430 215 G N 3.258 111.021 108.800 -1.728 0.000 2.600 215 G HA2 0.698 4.658 3.960 0.000 0.000 0.293 215 G HA3 0.698 4.658 3.960 0.000 0.000 0.293 215 G C -1.813 172.743 174.900 -0.573 0.000 1.408 215 G CA -0.578 43.785 45.100 -1.228 0.000 0.782 215 G HN 0.733 nan 8.290 nan 0.000 0.482 216 A N -0.507 122.403 122.820 0.150 0.000 2.316 216 A HA 0.775 5.096 4.320 0.000 0.000 0.284 216 A C -0.305 177.460 177.584 0.301 0.000 1.115 216 A CA -0.331 51.882 52.037 0.293 0.000 0.812 216 A CB 0.502 19.673 19.000 0.285 0.000 1.064 216 A HN 0.651 nan 8.150 nan 0.000 0.489 217 L N 1.839 123.198 121.223 0.227 0.000 2.296 217 L HA 0.393 4.733 4.340 0.000 0.000 0.286 217 L C -0.075 176.838 176.870 0.072 0.000 1.023 217 L CA -0.473 54.468 54.840 0.169 0.000 0.812 217 L CB 1.223 43.376 42.059 0.156 0.000 1.223 217 L HN 0.850 nan 8.230 nan 0.000 0.421 218 E N 1.051 121.274 120.200 0.040 0.000 2.389 218 E HA -0.244 4.106 4.350 0.000 0.000 0.243 218 E C -0.220 176.387 176.600 0.011 0.000 1.154 218 E CA 0.778 57.187 56.400 0.015 0.000 0.723 218 E CB -1.108 28.593 29.700 0.001 0.000 1.261 218 E HN 0.740 nan 8.360 nan 0.000 0.390 219 E N 0.197 120.415 120.200 0.030 0.000 2.191 219 E HA 0.411 4.762 4.350 0.000 0.000 0.274 219 E C 0.729 177.359 176.600 0.050 0.000 0.948 219 E CA 0.352 56.753 56.400 0.001 0.000 0.802 219 E CB 0.970 30.681 29.700 0.019 0.000 1.137 219 E HN 0.092 nan 8.360 nan 0.000 0.397 220 S N 4.039 119.762 115.700 0.038 0.000 2.554 220 S HA 0.207 4.677 4.470 0.000 0.000 0.227 220 S C 0.025 174.800 174.600 0.291 0.000 1.050 220 S CA -0.686 57.616 58.200 0.170 0.000 0.927 220 S CB 0.134 63.470 63.200 0.228 0.000 0.859 220 S HN 0.626 nan 8.310 nan 0.000 0.494 221 W N 0.424 121.798 121.300 0.124 0.000 3.146 221 W HA 0.677 5.338 4.660 0.000 0.000 0.319 221 W C -2.086 174.557 176.519 0.207 0.000 1.258 221 W CA -1.643 55.763 57.345 0.102 0.000 1.189 221 W CB 0.267 29.741 29.460 0.023 0.000 1.412 221 W HN 0.179 nan 8.180 nan 0.000 0.567 222 Y N -0.051 120.435 120.300 0.310 0.000 2.609 222 Y HA 0.766 5.316 4.550 0.000 0.000 0.336 222 Y C -1.640 174.476 175.900 0.361 0.000 1.129 222 Y CA -1.785 56.430 58.100 0.192 0.000 1.040 222 Y CB 1.112 39.593 38.460 0.036 0.000 1.310 222 Y HN 0.388 nan 8.280 nan 0.000 0.460 223 L N 2.627 124.077 121.223 0.377 0.000 2.344 223 L HA 0.883 5.223 4.340 0.000 0.000 0.272 223 L C -0.110 176.872 176.870 0.188 0.000 1.035 223 L CA -1.192 53.762 54.840 0.190 0.000 0.807 223 L CB 1.918 44.101 42.059 0.207 0.000 1.237 223 L HN 0.955 nan 8.230 nan 0.000 0.442 224 A N 1.811 124.652 122.820 0.036 0.000 3.410 224 A HA 0.636 4.956 4.320 0.000 0.000 0.276 224 A C 0.350 177.861 177.584 -0.121 0.000 0.995 224 A CA 0.166 52.171 52.037 -0.053 0.000 0.934 224 A CB 0.194 19.033 19.000 -0.269 0.000 1.191 224 A HN 1.035 nan 8.150 nan 0.000 0.511 225 G N 0.736 109.506 108.800 -0.050 0.000 2.596 225 G HA2 -0.250 3.710 3.960 0.000 0.000 0.258 225 G HA3 -0.250 3.710 3.960 0.000 0.000 0.258 225 G C 0.709 175.591 174.900 -0.029 0.000 1.207 225 G CA 0.342 45.417 45.100 -0.042 0.000 0.954 225 G HN 0.376 nan 8.290 nan 0.000 0.551 226 E N 1.597 121.780 120.200 -0.028 0.000 2.285 226 E HA 0.324 4.674 4.350 0.000 0.000 0.194 226 E C 1.664 178.245 176.600 -0.032 0.000 0.997 226 E CA 0.922 57.309 56.400 -0.023 0.000 0.845 226 E CB -0.193 29.501 29.700 -0.011 0.000 0.782 226 E HN 0.964 nan 8.360 nan 0.000 0.491 227 A N 1.603 124.401 122.820 -0.037 0.000 2.371 227 A HA 0.313 4.633 4.320 0.000 0.000 0.257 227 A C 0.357 177.886 177.584 -0.091 0.000 1.089 227 A CA -0.192 51.813 52.037 -0.053 0.000 0.794 227 A CB 0.533 19.520 19.000 -0.022 0.000 1.029 227 A HN -0.056 nan 8.150 nan 0.000 0.488 228 R N 3.169 123.596 120.500 -0.122 0.000 2.412 228 R HA 0.327 4.667 4.340 0.000 0.000 0.304 228 R C -1.625 174.556 176.300 -0.199 0.000 1.066 228 R CA -0.556 55.464 56.100 -0.134 0.000 0.923 228 R CB 0.562 30.793 30.300 -0.116 0.000 1.156 228 R HN 0.608 nan 8.270 nan 0.000 0.513 229 L N 3.119 124.128 121.223 -0.358 0.000 2.326 229 L HA 0.372 4.712 4.340 0.000 0.000 0.278 229 L C 0.783 177.563 176.870 -0.148 0.000 1.092 229 L CA -0.101 54.466 54.840 -0.456 0.000 0.810 229 L CB 1.254 42.750 42.059 -0.939 0.000 1.153 229 L HN 0.437 nan 8.230 nan 0.000 0.439 230 T N 2.931 117.465 114.554 -0.033 0.000 2.845 230 T HA 0.586 4.936 4.350 0.000 0.000 0.288 230 T C 0.041 174.851 174.700 0.183 0.000 0.980 230 T CA -0.250 61.913 62.100 0.106 0.000 1.071 230 T CB 1.421 70.338 68.868 0.082 0.000 0.941 230 T HN 0.298 nan 8.240 nan 0.000 0.487 231 V N 3.288 123.338 119.914 0.226 0.000 2.823 231 V HA 0.496 4.616 4.120 0.000 0.000 0.312 231 V C -0.087 176.117 176.094 0.184 0.000 1.072 231 V CA -0.987 61.463 62.300 0.250 0.000 0.937 231 V CB 2.090 34.084 31.823 0.285 0.000 1.013 231 V HN 0.652 nan 8.190 nan 0.000 0.430 232 V N 6.440 126.457 119.914 0.172 0.000 2.408 232 V HA 0.447 4.567 4.120 0.000 0.000 0.267 232 V C -2.067 174.063 176.094 0.060 0.000 1.047 232 V CA -1.865 60.499 62.300 0.107 0.000 0.937 232 V CB 1.518 33.400 31.823 0.098 0.000 0.999 232 V HN 0.836 nan 8.190 nan 0.000 0.472 233 P HA 0.196 nan 4.420 nan 0.000 0.270 233 P C -0.556 176.714 177.300 -0.048 0.000 1.242 233 P CA 0.333 63.441 63.100 0.014 0.000 0.768 233 P CB 1.079 32.792 31.700 0.023 0.000 0.820 234 V N 1.191 121.057 119.914 -0.080 0.000 3.113 234 V HA 0.867 4.988 4.120 0.000 0.000 0.316 234 V C -0.025 175.993 176.094 -0.126 0.000 1.125 234 V CA -0.984 61.210 62.300 -0.176 0.000 1.026 234 V CB 1.776 33.364 31.823 -0.391 0.000 1.080 234 V HN 0.627 nan 8.190 nan 0.000 0.444 235 S N -0.279 115.325 115.700 -0.161 0.000 2.689 235 S HA 0.493 4.964 4.470 0.000 0.000 0.306 235 S C 0.740 175.234 174.600 -0.177 0.000 1.104 235 S CA 0.119 58.249 58.200 -0.117 0.000 0.973 235 S CB 1.710 64.859 63.200 -0.084 0.000 1.121 235 S HN 0.994 nan 8.310 nan 0.000 0.523 236 E N 0.628 120.758 120.200 -0.117 0.000 2.085 236 E HA -0.223 4.127 4.350 0.000 0.000 0.194 236 E C 1.592 178.105 176.600 -0.144 0.000 0.994 236 E CA 1.745 58.067 56.400 -0.131 0.000 0.801 236 E CB -0.178 29.502 29.700 -0.033 0.000 0.743 236 E HN 0.795 nan 8.360 nan 0.000 0.453 237 E N 0.161 120.300 120.200 -0.102 0.000 2.072 237 E HA -0.198 4.152 4.350 0.000 0.000 0.191 237 E C 2.118 178.653 176.600 -0.109 0.000 0.985 237 E CA 1.083 57.431 56.400 -0.086 0.000 0.801 237 E CB -0.051 29.613 29.700 -0.059 0.000 0.750 237 E HN 0.329 nan 8.360 nan 0.000 0.452 238 E N 0.396 120.513 120.200 -0.137 0.000 2.085 238 E HA -0.180 4.171 4.350 0.000 0.000 0.194 238 E C 2.178 178.661 176.600 -0.196 0.000 0.994 238 E CA 1.141 57.447 56.400 -0.158 0.000 0.801 238 E CB 0.050 29.634 29.700 -0.193 0.000 0.743 238 E HN 0.037 nan 8.360 nan 0.000 0.453 239 V N 1.020 120.754 119.914 -0.300 0.000 2.295 239 V HA -0.283 3.837 4.120 0.000 0.000 0.246 239 V C 2.432 178.412 176.094 -0.190 0.000 1.049 239 V CA 2.058 64.146 62.300 -0.353 0.000 1.024 239 V CB -0.497 30.864 31.823 -0.771 0.000 0.648 239 V HN 0.241 nan 8.190 nan 0.000 0.447 240 R N 0.305 120.706 120.500 -0.165 0.000 2.080 240 R HA -0.228 4.113 4.340 0.000 0.000 0.236 240 R C 2.289 178.557 176.300 -0.053 0.000 1.137 240 R CA 2.308 58.350 56.100 -0.096 0.000 0.943 240 R CB -0.342 29.913 30.300 -0.075 0.000 0.846 240 R HN 0.630 nan 8.270 nan 0.000 0.431 241 E N 0.005 120.175 120.200 -0.050 0.000 2.118 241 E HA -0.212 4.139 4.350 0.000 0.000 0.195 241 E C 1.966 178.569 176.600 0.004 0.000 0.992 241 E CA 1.304 57.690 56.400 -0.023 0.000 0.804 241 E CB -0.168 29.515 29.700 -0.028 0.000 0.741 241 E HN 0.526 nan 8.360 nan 0.000 0.458 242 A N 1.045 123.875 122.820 0.017 0.000 1.930 242 A HA -0.140 4.181 4.320 0.000 0.000 0.217 242 A C 2.182 179.813 177.584 0.078 0.000 1.175 242 A CA 0.981 53.066 52.037 0.079 0.000 0.627 242 A CB -0.531 18.589 19.000 0.201 0.000 0.815 242 A HN 0.124 nan 8.150 nan 0.000 0.443 243 L N -0.599 120.650 121.223 0.043 0.000 2.056 243 L HA -0.157 4.184 4.340 0.000 0.000 0.207 243 L C 2.549 179.514 176.870 0.159 0.000 1.078 243 L CA 1.074 55.950 54.840 0.060 0.000 0.749 243 L CB -0.576 41.440 42.059 -0.073 0.000 0.901 243 L HN 0.243 nan 8.230 nan 0.000 0.433 244 V N -0.182 119.776 119.914 0.073 0.000 2.287 244 V HA -0.332 3.789 4.120 0.000 0.000 0.248 244 V C 2.615 178.737 176.094 0.047 0.000 1.053 244 V CA 1.883 64.216 62.300 0.055 0.000 1.027 244 V CB -0.644 31.189 31.823 0.016 0.000 0.646 244 V HN 0.386 nan 8.190 nan 0.000 0.447 245 R N -0.050 120.476 120.500 0.042 0.000 2.105 245 R HA -0.135 4.205 4.340 0.000 0.000 0.239 245 R C 2.450 178.765 176.300 0.025 0.000 1.135 245 R CA 1.683 57.799 56.100 0.026 0.000 0.967 245 R CB -0.418 29.898 30.300 0.026 0.000 0.861 245 R HN 0.426 nan 8.270 nan 0.000 0.442 246 S N -1.153 114.589 115.700 0.071 0.000 2.515 246 S HA 0.048 4.518 4.470 0.000 0.000 0.231 246 S C 1.024 175.577 174.600 -0.077 0.000 0.987 246 S CA 0.945 59.177 58.200 0.054 0.000 0.936 246 S CB 0.611 63.940 63.200 0.215 0.000 0.766 246 S HN 0.700 nan 8.310 nan 0.000 0.528 247 G N 0.060 108.825 108.800 -0.057 0.000 2.135 247 G HA2 -0.208 3.752 3.960 0.000 0.000 0.183 247 G HA3 -0.208 3.752 3.960 0.000 0.000 0.183 247 G C -0.253 174.514 174.900 -0.222 0.000 1.004 247 G CA -0.548 44.462 45.100 -0.149 0.000 0.677 247 G HN 0.442 nan 8.290 nan 0.000 0.512 248 Y N 0.064 120.331 120.300 -0.054 0.000 2.376 248 Y HA 0.615 5.165 4.550 0.000 0.000 0.325 248 Y C 0.815 176.669 175.900 -0.076 0.000 1.199 248 Y CA -0.530 57.531 58.100 -0.066 0.000 1.206 248 Y CB 1.180 39.604 38.460 -0.061 0.000 1.229 248 Y HN 0.054 nan 8.280 nan 0.000 0.480 249 K N 1.861 122.309 120.400 0.080 0.000 2.240 249 K HA 0.441 4.761 4.320 0.000 0.000 0.271 249 K C -1.477 175.091 176.600 -0.052 0.000 1.018 249 K CA -0.503 55.777 56.287 -0.012 0.000 0.874 249 K CB 0.745 33.209 32.500 -0.060 0.000 1.098 249 K HN 0.509 nan 8.250 nan 0.000 0.458 250 V N 6.918 126.792 119.914 -0.067 0.000 2.397 250 V HA 0.071 4.191 4.120 0.000 0.000 0.262 250 V C 1.331 177.312 176.094 -0.187 0.000 1.047 250 V CA -0.168 62.064 62.300 -0.114 0.000 1.003 250 V CB 0.561 32.339 31.823 -0.076 0.000 1.037 250 V HN 0.786 nan 8.190 nan 0.000 0.480 251 R N 2.528 122.822 120.500 -0.343 0.000 2.100 251 R HA 0.173 4.513 4.340 0.000 0.000 0.220 251 R C 0.135 176.276 176.300 -0.265 0.000 1.091 251 R CA 0.459 56.249 56.100 -0.515 0.000 0.986 251 R CB 0.156 29.653 30.300 -1.338 0.000 0.888 251 R HN 0.736 nan 8.270 nan 0.000 0.444 252 D N -0.827 119.513 120.400 -0.099 0.000 2.803 252 D HA 0.350 4.990 4.640 0.000 0.000 0.218 252 D C -2.012 174.353 176.300 0.108 0.000 1.245 252 D CA -0.570 53.494 54.000 0.106 0.000 0.821 252 D CB 1.479 42.489 40.800 0.350 0.000 1.626 252 D HN -0.156 nan 8.370 nan 0.000 0.487 253 L N 3.197 124.508 121.223 0.147 0.000 2.620 253 L HA 0.516 4.857 4.340 0.000 0.000 0.261 253 L C -1.383 175.639 176.870 0.253 0.000 0.978 253 L CA -0.143 54.796 54.840 0.165 0.000 0.897 253 L CB 1.121 43.221 42.059 0.068 0.000 1.207 253 L HN 0.464 nan 8.230 nan 0.000 0.425 254 R N 2.263 123.008 120.500 0.410 0.000 2.787 254 R HA 0.879 5.219 4.340 0.000 0.000 0.271 254 R C -0.745 175.896 176.300 0.569 0.000 0.993 254 R CA -0.935 55.450 56.100 0.474 0.000 0.993 254 R CB 2.007 32.633 30.300 0.543 0.000 1.155 254 R HN 0.462 nan 8.270 nan 0.000 0.486 255 T N 1.304 116.125 114.554 0.446 0.000 2.848 255 T HA 0.242 4.592 4.350 0.000 0.000 0.285 255 T C -1.688 173.030 174.700 0.031 0.000 0.995 255 T CA -0.541 61.711 62.100 0.253 0.000 0.970 255 T CB 0.810 69.760 68.868 0.136 0.000 0.976 255 T HN 0.406 nan 8.240 nan 0.000 0.441 256 Y N 4.160 124.126 120.300 -0.556 0.000 2.331 256 Y HA 0.635 5.185 4.550 0.001 0.000 0.338 256 Y C -0.677 174.965 175.900 -0.429 0.000 0.976 256 Y CA -1.170 56.408 58.100 -0.870 0.000 1.137 256 Y CB 0.481 37.832 38.460 -1.849 0.000 1.172 256 Y HN 0.564 nan 8.280 nan 0.000 0.478 257 I N 7.647 127.739 120.570 -0.796 0.000 2.325 257 I HA 0.148 4.318 4.170 0.000 0.000 0.291 257 I C -0.119 175.546 176.117 -0.752 0.000 1.019 257 I CA -0.638 60.325 61.300 -0.560 0.000 1.302 257 I CB 1.097 38.893 38.000 -0.340 0.000 1.401 257 I HN 0.648 nan 8.210 nan 0.000 0.485 258 M N 10.225 129.593 119.600 -0.387 0.000 2.364 258 M HA 0.241 4.721 4.480 0.000 0.000 0.342 258 M C -2.301 173.890 176.300 -0.181 0.000 1.601 258 M CA -1.399 53.771 55.300 -0.216 0.000 1.156 258 M CB -0.058 32.497 32.600 -0.075 0.000 1.912 258 M HN 0.179 nan 8.290 nan 0.000 0.460 259 P HA 0.183 nan 4.420 nan 0.000 0.272 259 P C -0.181 177.102 177.300 -0.028 0.000 1.223 259 P CA -0.136 62.919 63.100 -0.075 0.000 0.784 259 P CB 0.520 32.215 31.700 -0.008 0.000 0.923 260 A N 1.546 124.359 122.820 -0.011 0.000 1.908 260 A HA -0.275 4.045 4.320 0.000 0.000 0.218 260 A C 2.114 179.712 177.584 0.024 0.000 1.181 260 A CA 1.759 53.797 52.037 0.000 0.000 0.627 260 A CB -1.859 17.145 19.000 0.008 0.000 0.818 260 A HN 0.793 nan 8.150 nan 0.000 0.445 261 H N -0.352 118.698 119.070 -0.033 0.000 2.489 261 H HA 0.012 4.568 4.556 0.001 0.000 0.295 261 H C 1.146 176.454 175.328 -0.033 0.000 1.082 261 H CA 1.341 57.372 56.048 -0.028 0.000 1.295 261 H CB -0.036 29.713 29.762 -0.023 0.000 1.380 261 H HN 0.432 nan 8.280 nan 0.000 0.548 262 L N 0.903 122.051 121.223 -0.125 0.000 2.667 262 L HA 0.119 4.459 4.340 0.000 0.000 0.232 262 L C 0.251 177.033 176.870 -0.147 0.000 1.138 262 L CA -0.009 54.724 54.840 -0.178 0.000 0.921 262 L CB 0.352 42.372 42.059 -0.065 0.000 1.180 262 L HN 0.064 nan 8.230 nan 0.000 0.487 263 Q N 1.756 121.487 119.800 -0.116 0.000 2.421 263 Q HA 0.229 4.569 4.340 0.000 0.000 0.242 263 Q C 0.342 176.291 176.000 -0.086 0.000 1.024 263 Q CA 0.047 55.794 55.803 -0.094 0.000 0.891 263 Q CB 1.260 29.961 28.738 -0.063 0.000 1.222 263 Q HN 0.312 nan 8.270 nan 0.000 0.483 264 T N -2.083 112.416 114.554 -0.092 0.000 2.849 264 T HA 0.578 4.928 4.350 0.000 0.000 0.272 264 T C 1.003 175.701 174.700 -0.003 0.000 1.046 264 T CA -0.173 61.893 62.100 -0.057 0.000 0.983 264 T CB 0.784 69.606 68.868 -0.076 0.000 1.721 264 T HN 0.404 nan 8.240 nan 0.000 0.594 265 G N -0.028 108.798 108.800 0.043 0.000 3.189 265 G HA2 0.265 4.226 3.960 0.000 0.000 0.225 265 G HA3 0.265 4.226 3.960 0.000 0.000 0.225 265 G C 1.217 176.266 174.900 0.249 0.000 1.159 265 G CA 0.366 45.558 45.100 0.153 0.000 0.763 265 G HN 0.870 nan 8.290 nan 0.000 0.549 266 V N -1.341 118.635 119.914 0.104 0.000 3.129 266 V HA 0.260 4.380 4.120 0.000 0.000 0.259 266 V C 0.334 176.439 176.094 0.019 0.000 1.116 266 V CA 0.985 63.358 62.300 0.123 0.000 1.127 266 V CB -0.453 31.376 31.823 0.010 0.000 0.742 266 V HN 0.362 nan 8.190 nan 0.000 0.474 267 D N -0.747 119.434 120.400 -0.366 0.000 2.865 267 D HA 0.272 4.912 4.640 0.000 0.000 0.343 267 D C -0.814 174.872 176.300 -1.023 0.000 1.372 267 D CA 0.220 53.596 54.000 -1.041 0.000 0.862 267 D CB 0.125 40.641 40.800 -0.472 0.000 1.425 267 D HN 0.165 nan 8.370 nan 0.000 0.501 268 D N -0.355 119.457 120.400 -0.981 0.000 2.692 268 D HA 0.158 4.798 4.640 0.000 0.000 0.290 268 D C -0.121 176.007 176.300 -0.286 0.000 1.455 268 D CA -0.378 53.318 54.000 -0.506 0.000 0.796 268 D CB -0.197 40.361 40.800 -0.403 0.000 1.131 268 D HN 0.333 nan 8.370 nan 0.000 0.467 269 V N 1.099 120.858 119.914 -0.258 0.000 2.694 269 V HA 0.025 4.145 4.120 0.000 0.000 0.306 269 V C 0.874 176.914 176.094 -0.090 0.000 1.054 269 V CA 0.450 62.672 62.300 -0.131 0.000 1.161 269 V CB 1.123 32.882 31.823 -0.107 0.000 0.916 269 V HN 0.032 nan 8.190 nan 0.000 0.490 270 K N 4.608 124.979 120.400 -0.048 0.000 2.276 270 K HA 0.386 4.707 4.320 0.000 0.000 0.198 270 K C 0.533 177.101 176.600 -0.054 0.000 1.052 270 K CA 1.044 57.302 56.287 -0.049 0.000 0.984 270 K CB 0.586 33.066 32.500 -0.033 0.000 0.836 270 K HN 0.935 nan 8.250 nan 0.000 0.490 271 G N -0.393 108.398 108.800 -0.014 0.000 2.550 271 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 271 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 271 G C -1.722 173.221 174.900 0.071 0.000 1.402 271 G CA -0.555 44.537 45.100 -0.014 0.000 0.784 271 G HN -0.166 nan 8.290 nan 0.000 0.482 272 V N 0.413 120.358 119.914 0.051 0.000 2.656 272 V HA 0.706 4.826 4.120 0.000 0.000 0.307 272 V C -0.714 175.441 176.094 0.102 0.000 1.051 272 V CA -0.728 61.612 62.300 0.067 0.000 0.893 272 V CB 1.345 33.205 31.823 0.063 0.000 0.999 272 V HN 0.898 nan 8.190 nan 0.000 0.426 273 F N 3.087 123.139 119.950 0.169 0.000 2.470 273 F HA 0.881 5.408 4.527 0.000 0.000 0.329 273 F C -1.173 174.888 175.800 0.435 0.000 1.072 273 F CA -1.524 56.637 58.000 0.269 0.000 0.989 273 F CB 1.377 40.455 39.000 0.129 0.000 1.193 273 F HN 0.399 nan 8.300 nan 0.000 0.481 274 F N 2.579 122.862 119.950 0.554 0.000 2.518 274 F HA 0.814 5.341 4.527 0.000 0.000 0.323 274 F C -1.272 174.715 175.800 0.312 0.000 1.129 274 F CA -1.054 57.122 58.000 0.293 0.000 0.920 274 F CB 1.458 40.503 39.000 0.075 0.000 1.160 274 F HN 0.933 nan 8.300 nan 0.000 0.440 275 A N 5.331 127.800 122.820 -0.586 0.000 2.356 275 A HA 0.578 4.898 4.320 0.000 0.000 0.310 275 A C -2.355 174.838 177.584 -0.652 0.000 1.075 275 A CA -0.456 51.333 52.037 -0.414 0.000 0.746 275 A CB 0.629 19.567 19.000 -0.104 0.000 1.221 275 A HN 0.842 nan 8.150 nan 0.000 0.443 276 W N 3.612 124.589 121.300 -0.537 0.000 2.299 276 W HA 0.670 5.330 4.660 0.000 0.000 0.319 276 W C -0.562 175.865 176.519 -0.153 0.000 1.008 276 W CA -1.365 55.780 57.345 -0.332 0.000 1.384 276 W CB 0.752 30.119 29.460 -0.155 0.000 1.220 276 W HN 0.907 nan 8.180 nan 0.000 0.402 277 A N 5.036 127.886 122.820 0.050 0.000 2.337 277 A HA 0.631 4.951 4.320 0.000 0.000 0.329 277 A C -1.039 176.642 177.584 0.162 0.000 1.146 277 A CA -0.700 51.302 52.037 -0.059 0.000 0.800 277 A CB 1.489 20.302 19.000 -0.312 0.000 1.220 277 A HN 0.606 nan 8.150 nan 0.000 0.472 278 Q N 1.758 121.623 119.800 0.107 0.000 2.348 278 Q HA 0.329 4.670 4.340 0.000 0.000 0.265 278 Q C -0.557 175.483 176.000 0.065 0.000 0.998 278 Q CA -0.582 55.256 55.803 0.059 0.000 0.831 278 Q CB 0.940 29.629 28.738 -0.082 0.000 1.251 278 Q HN 0.690 nan 8.270 nan 0.000 0.456 279 K N 3.194 123.591 120.400 -0.004 0.000 2.419 279 K HA 0.049 4.369 4.320 0.000 0.000 0.282 279 K C -0.299 176.189 176.600 -0.186 0.000 1.056 279 K CA -0.134 55.992 56.287 -0.269 0.000 1.035 279 K CB 0.283 32.586 32.500 -0.328 0.000 0.921 279 K HN 0.497 nan 8.250 nan 0.000 0.472 280 V N 3.190 123.000 119.914 -0.172 0.000 2.222 280 V HA 0.375 4.495 4.120 0.000 0.000 0.253 280 V C 0.695 176.717 176.094 -0.120 0.000 1.210 280 V CA -0.543 61.686 62.300 -0.118 0.000 1.079 280 V CB 0.109 31.880 31.823 -0.086 0.000 1.265 280 V HN 0.750 nan 8.190 nan 0.000 0.494 281 G N 0.000 108.732 108.800 -0.113 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925