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 2an3_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 FFAWAQKV 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 0.000 176.197 176.094 0.172 0.000 1.182 23 V CA 0.000 62.372 62.300 0.120 0.000 1.235 23 V CB 0.000 31.916 31.823 0.155 0.000 1.184 24 A N 0.095 122.977 122.820 0.103 0.000 2.009 24 A HA -0.296 4.024 4.320 0.000 0.000 0.222 24 A C 2.315 180.036 177.584 0.229 0.000 1.175 24 A CA 3.216 55.330 52.037 0.128 0.000 0.651 24 A CB -0.632 18.462 19.000 0.157 0.000 0.815 24 A HN 0.675 nan 8.150 nan 0.000 0.459 25 S N -0.848 114.942 115.700 0.150 0.000 2.357 25 S HA 0.055 4.525 4.470 0.000 0.000 0.221 25 S C 2.203 176.866 174.600 0.105 0.000 1.031 25 S CA 1.430 59.703 58.200 0.121 0.000 0.982 25 S CB -0.500 62.745 63.200 0.074 0.000 0.853 25 S HN 0.875 nan 8.310 nan 0.000 0.458 26 A N 0.153 123.011 122.820 0.063 0.000 1.877 26 A HA -0.036 4.284 4.320 0.000 0.000 0.216 26 A C 1.878 179.448 177.584 -0.023 0.000 1.186 26 A CA 1.567 53.589 52.037 -0.025 0.000 0.620 26 A CB -1.274 17.651 19.000 -0.124 0.000 0.822 26 A HN 0.701 nan 8.150 nan 0.000 0.443 27 Y N 0.289 120.651 120.300 0.104 0.000 2.651 27 Y HA -0.172 4.378 4.550 0.000 0.000 0.296 27 Y C 2.502 178.523 175.900 0.202 0.000 1.150 27 Y CA 1.158 59.351 58.100 0.155 0.000 1.348 27 Y CB 0.040 38.542 38.460 0.070 0.000 0.983 27 Y HN 0.331 nan 8.280 nan 0.000 0.555 28 Q N 0.075 120.035 119.800 0.267 0.000 2.291 28 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 28 Q C 1.429 177.537 176.000 0.181 0.000 0.970 28 Q CA 1.236 57.168 55.803 0.213 0.000 0.876 28 Q CB -0.110 28.720 28.738 0.155 0.000 0.935 28 Q HN 0.547 nan 8.270 nan 0.000 0.455 29 R N -0.977 119.618 120.500 0.158 0.000 2.393 29 R HA 0.152 4.493 4.340 0.000 0.000 0.244 29 R C 0.024 176.413 176.300 0.149 0.000 0.920 29 R CA -0.446 55.723 56.100 0.116 0.000 1.076 29 R CB 0.081 30.411 30.300 0.050 0.000 1.119 29 R HN 0.012 nan 8.270 nan 0.000 0.524 30 F N 3.055 123.052 119.950 0.078 0.000 2.590 30 F HA -0.046 4.481 4.527 0.000 0.000 0.389 30 F C 0.127 175.995 175.800 0.112 0.000 1.049 30 F CA 0.393 58.457 58.000 0.107 0.000 1.199 30 F CB 0.405 39.544 39.000 0.232 0.000 1.058 30 F HN -0.046 nan 8.300 nan 0.000 0.556 31 E N 9.114 129.154 120.200 -0.266 0.000 2.063 31 E HA 0.133 4.483 4.350 0.000 0.000 0.265 31 E C -1.652 174.817 176.600 -0.218 0.000 0.919 31 E CA -1.813 54.513 56.400 -0.123 0.000 0.756 31 E CB 0.980 30.635 29.700 -0.074 0.000 1.120 31 E HN 0.457 nan 8.360 nan 0.000 0.414 32 P HA -0.234 nan 4.420 nan 0.000 0.216 32 P C 1.000 178.362 177.300 0.104 0.000 1.153 32 P CA 1.163 64.358 63.100 0.158 0.000 0.858 32 P CB 0.361 32.218 31.700 0.261 0.000 0.789 33 R N 0.017 120.562 120.500 0.075 0.000 2.096 33 R HA -0.001 4.340 4.340 0.000 0.000 0.235 33 R C 2.470 178.793 176.300 0.037 0.000 1.127 33 R CA 1.585 57.726 56.100 0.070 0.000 0.968 33 R CB -1.873 28.473 30.300 0.078 0.000 0.861 33 R HN 0.231 nan 8.270 nan 0.000 0.440 34 A N -0.018 122.804 122.820 0.003 0.000 1.968 34 A HA -0.149 4.171 4.320 0.000 0.000 0.217 34 A C 2.060 179.635 177.584 -0.015 0.000 1.169 34 A CA 0.812 52.839 52.037 -0.016 0.000 0.638 34 A CB -0.584 18.392 19.000 -0.041 0.000 0.812 34 A HN 0.356 nan 8.150 nan 0.000 0.446 35 Y N 0.700 120.902 120.300 -0.164 0.000 2.114 35 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 35 Y C 1.956 177.844 175.900 -0.020 0.000 1.143 35 Y CA 1.940 59.975 58.100 -0.107 0.000 1.135 35 Y CB -0.409 37.964 38.460 -0.145 0.000 0.980 35 Y HN 0.205 nan 8.280 nan 0.000 0.499 36 L N 0.150 121.392 121.223 0.031 0.000 2.043 36 L HA -0.285 4.055 4.340 0.000 0.000 0.212 36 L C 2.738 179.530 176.870 -0.130 0.000 1.075 36 L CA 2.055 56.789 54.840 -0.176 0.000 0.752 36 L CB -0.630 41.084 42.059 -0.575 0.000 0.891 36 L HN 0.193 nan 8.230 nan 0.000 0.432 37 R N 0.127 120.597 120.500 -0.049 0.000 2.096 37 R HA -0.150 4.191 4.340 0.000 0.000 0.235 37 R C 2.056 178.299 176.300 -0.094 0.000 1.127 37 R CA 1.549 57.643 56.100 -0.010 0.000 0.968 37 R CB -0.068 30.238 30.300 0.010 0.000 0.861 37 R HN 0.374 nan 8.270 nan 0.000 0.440 38 N N 0.332 118.936 118.700 -0.161 0.000 2.270 38 N HA -0.077 4.663 4.740 0.000 0.000 0.181 38 N C 0.563 175.862 175.510 -0.350 0.000 1.016 38 N CA 1.071 53.994 53.050 -0.211 0.000 0.870 38 N CB -0.005 38.375 38.487 -0.177 0.000 0.979 38 N HN 0.364 nan 8.380 nan 0.000 0.431 39 N N -1.155 117.224 118.700 -0.534 0.000 2.193 39 N HA 0.078 4.819 4.740 0.000 0.000 0.210 39 N C -0.165 174.676 175.510 -1.115 0.000 1.215 39 N CA 0.150 52.672 53.050 -0.880 0.000 0.901 39 N CB 0.590 38.324 38.487 -1.255 0.000 1.060 39 N HN 0.263 nan 8.380 nan 0.000 0.508 40 Y N 0.416 120.597 120.300 -0.198 0.000 2.738 40 Y HA 0.559 5.109 4.550 0.001 0.000 0.249 40 Y C 0.361 176.330 175.900 0.116 0.000 1.153 40 Y CA -0.599 57.481 58.100 -0.032 0.000 1.165 40 Y CB 0.852 39.184 38.460 -0.212 0.000 1.235 40 Y HN -0.087 nan 8.280 nan 0.000 0.559 41 A N 0.017 122.886 122.820 0.080 0.000 2.423 41 A HA 0.784 5.104 4.320 0.000 0.000 0.304 41 A C -2.878 174.693 177.584 -0.021 0.000 1.104 41 A CA -2.212 49.864 52.037 0.064 0.000 0.757 41 A CB 1.022 20.055 19.000 0.054 0.000 1.313 41 A HN -0.106 nan 8.150 nan 0.000 0.423 42 P HA 0.039 nan 4.420 nan 0.000 0.266 42 P C -1.652 175.600 177.300 -0.079 0.000 1.186 42 P CA -0.405 62.664 63.100 -0.052 0.000 0.767 42 P CB 0.346 32.025 31.700 -0.036 0.000 0.820 43 P HA 0.013 nan 4.420 nan 0.000 0.221 43 P C 1.115 178.349 177.300 -0.110 0.000 1.155 43 P CA 1.210 64.244 63.100 -0.111 0.000 0.812 43 P CB 0.333 31.870 31.700 -0.272 0.000 0.801 44 R N -0.044 120.361 120.500 -0.159 0.000 2.152 44 R HA -0.008 4.333 4.340 0.000 0.000 0.232 44 R C 2.400 178.630 176.300 -0.117 0.000 1.117 44 R CA 1.441 57.442 56.100 -0.165 0.000 0.981 44 R CB -0.897 29.245 30.300 -0.263 0.000 0.870 44 R HN 0.242 nan 8.270 nan 0.000 0.451 45 G N 0.268 109.025 108.800 -0.072 0.000 2.985 45 G HA2 -0.129 3.832 3.960 0.000 0.000 0.209 45 G HA3 -0.129 3.832 3.960 0.000 0.000 0.209 45 G C -0.174 174.664 174.900 -0.104 0.000 1.165 45 G CA -0.244 44.867 45.100 0.019 0.000 0.776 45 G HN 0.092 nan 8.290 nan 0.000 0.541 46 D N 0.951 121.283 120.400 -0.113 0.000 2.411 46 D HA 0.182 4.822 4.640 0.000 0.000 0.225 46 D C 1.418 177.597 176.300 -0.201 0.000 1.156 46 D CA -0.422 53.502 54.000 -0.127 0.000 0.874 46 D CB 0.561 41.331 40.800 -0.050 0.000 1.034 46 D HN 0.072 nan 8.370 nan 0.000 0.502 47 L N 2.637 123.645 121.223 -0.358 0.000 2.599 47 L HA 0.044 4.384 4.340 0.000 0.000 0.230 47 L C 2.126 178.750 176.870 -0.410 0.000 1.141 47 L CA -0.228 54.273 54.840 -0.566 0.000 0.877 47 L CB -0.137 41.247 42.059 -1.124 0.000 1.009 47 L HN 0.449 nan 8.230 nan 0.000 0.447 48 C N -0.140 119.065 119.300 -0.159 0.000 2.422 48 C HA -0.110 4.350 4.460 0.000 0.000 0.279 48 C C 1.594 176.591 174.990 0.012 0.000 1.305 48 C CA 0.300 59.317 59.018 -0.002 0.000 1.757 48 C CB -0.988 26.753 27.740 0.002 0.000 1.962 48 C HN 0.511 nan 8.230 nan 0.000 0.499 49 N N 1.470 120.157 118.700 -0.021 0.000 2.406 49 N HA 0.075 4.815 4.740 0.000 0.000 0.251 49 N C -1.526 173.995 175.510 0.019 0.000 1.069 49 N CA -1.034 52.017 53.050 0.003 0.000 0.947 49 N CB 1.353 39.839 38.487 -0.001 0.000 1.111 49 N HN 0.258 nan 8.380 nan 0.000 0.497 50 P HA -0.092 nan 4.420 nan 0.000 0.223 50 P C 0.114 177.474 177.300 0.099 0.000 1.144 50 P CA 0.974 64.117 63.100 0.071 0.000 0.783 50 P CB 0.406 32.151 31.700 0.073 0.000 0.771 51 N N -0.087 118.671 118.700 0.097 0.000 2.314 51 N HA 0.081 4.821 4.740 0.000 0.000 0.200 51 N C 1.151 176.784 175.510 0.206 0.000 1.135 51 N CA 0.267 53.408 53.050 0.153 0.000 0.835 51 N CB 0.036 38.585 38.487 0.104 0.000 0.989 51 N HN 0.176 nan 8.380 nan 0.000 0.478 52 G N -0.469 108.403 108.800 0.120 0.000 2.528 52 G HA2 0.223 4.183 3.960 0.000 0.000 0.289 52 G HA3 0.223 4.183 3.960 0.000 0.000 0.289 52 G C 1.048 175.900 174.900 -0.081 0.000 1.192 52 G CA -0.515 44.634 45.100 0.082 0.000 0.921 52 G HN 0.045 nan 8.290 nan 0.000 0.512 53 V N 1.210 121.005 119.914 -0.199 0.000 2.515 53 V HA 0.008 4.128 4.120 0.000 0.000 0.250 53 V C 2.488 178.464 176.094 -0.198 0.000 1.058 53 V CA 2.893 64.883 62.300 -0.517 0.000 1.064 53 V CB -0.712 30.939 31.823 -0.287 0.000 0.675 53 V HN 0.810 nan 8.190 nan 0.000 0.461 54 G N 0.120 108.852 108.800 -0.112 0.000 2.434 54 G HA2 -0.139 3.822 3.960 0.000 0.000 0.214 54 G HA3 -0.139 3.822 3.960 0.000 0.000 0.214 54 G C -0.163 174.719 174.900 -0.030 0.000 1.202 54 G CA 1.052 46.131 45.100 -0.035 0.000 0.788 54 G HN 0.531 nan 8.290 nan 0.000 0.539 55 P HA -0.144 nan 4.420 nan 0.000 0.216 55 P C 1.215 178.529 177.300 0.023 0.000 1.150 55 P CA 1.025 64.115 63.100 -0.018 0.000 0.837 55 P CB -0.055 31.644 31.700 -0.002 0.000 0.786 56 W N 1.183 122.373 121.300 -0.182 0.000 2.355 56 W HA -0.129 4.531 4.660 0.000 0.000 0.309 56 W C 2.087 178.503 176.519 -0.172 0.000 1.206 56 W CA 1.675 58.900 57.345 -0.200 0.000 1.284 56 W CB -0.490 28.707 29.460 -0.439 0.000 1.145 56 W HN -0.207 nan 8.180 nan 0.000 0.502 57 K N -0.072 120.355 120.400 0.045 0.000 2.026 57 K HA -0.196 4.124 4.320 0.000 0.000 0.208 57 K C 2.036 178.534 176.600 -0.169 0.000 1.048 57 K CA 1.969 58.215 56.287 -0.069 0.000 0.929 57 K CB -0.821 31.805 32.500 0.210 0.000 0.713 57 K HN 0.248 nan 8.250 nan 0.000 0.439 58 L N 0.482 121.693 121.223 -0.020 0.000 2.079 58 L HA -0.187 4.154 4.340 0.000 0.000 0.210 58 L C 2.718 179.515 176.870 -0.122 0.000 1.081 58 L CA 1.147 55.993 54.840 0.009 0.000 0.752 58 L CB -0.367 41.753 42.059 0.102 0.000 0.896 58 L HN 0.205 nan 8.230 nan 0.000 0.433 59 R N -0.594 119.784 120.500 -0.204 0.000 2.075 59 R HA -0.153 4.187 4.340 0.000 0.000 0.232 59 R C 2.467 178.508 176.300 -0.431 0.000 1.126 59 R CA 1.762 57.712 56.100 -0.249 0.000 0.963 59 R CB -0.315 29.850 30.300 -0.224 0.000 0.858 59 R HN 0.392 nan 8.270 nan 0.000 0.435 60 C N 0.491 119.340 119.300 -0.751 0.000 2.432 60 C HA -0.065 4.396 4.460 0.000 0.000 0.277 60 C C 2.583 176.984 174.990 -0.982 0.000 1.249 60 C CA 0.562 58.909 59.018 -1.118 0.000 1.725 60 C CB -0.898 25.690 27.740 -1.920 0.000 2.028 60 C HN 0.490 nan 8.230 nan 0.000 0.477 61 L N 1.017 121.826 121.223 -0.691 0.000 2.046 61 L HA -0.151 4.189 4.340 0.000 0.000 0.208 61 L C 2.891 179.702 176.870 -0.099 0.000 1.077 61 L CA 1.668 56.321 54.840 -0.311 0.000 0.747 61 L CB -0.821 41.208 42.059 -0.050 0.000 0.896 61 L HN 0.342 nan 8.230 nan 0.000 0.432 62 A N -0.272 122.493 122.820 -0.091 0.000 1.877 62 A HA -0.251 4.069 4.320 0.000 0.000 0.216 62 A C 2.229 179.776 177.584 -0.063 0.000 1.186 62 A CA 1.638 53.671 52.037 -0.006 0.000 0.620 62 A CB -0.554 18.434 19.000 -0.020 0.000 0.822 62 A HN 0.495 nan 8.150 nan 0.000 0.443 63 Q N -0.833 118.872 119.800 -0.157 0.000 2.124 63 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 63 Q C 2.169 178.038 176.000 -0.218 0.000 0.977 63 Q CA 1.865 57.578 55.803 -0.150 0.000 0.850 63 Q CB -0.520 28.125 28.738 -0.155 0.000 0.901 63 Q HN 0.682 nan 8.270 nan 0.000 0.429 64 T N 0.815 115.151 114.554 -0.363 0.000 2.674 64 T HA -0.116 4.234 4.350 0.000 0.000 0.265 64 T C 1.480 175.751 174.700 -0.715 0.000 1.039 64 T CA 1.214 62.913 62.100 -0.669 0.000 1.150 64 T CB -0.406 67.959 68.868 -0.838 0.000 0.864 64 T HN 0.208 nan 8.240 nan 0.000 0.427 65 F N 1.533 121.215 119.950 -0.446 0.000 2.269 65 F HA 0.048 4.576 4.527 0.001 0.000 0.301 65 F C 2.620 178.188 175.800 -0.386 0.000 1.082 65 F CA 0.531 58.213 58.000 -0.530 0.000 1.360 65 F CB -0.395 38.279 39.000 -0.543 0.000 1.041 65 F HN 0.126 nan 8.300 nan 0.000 0.512 66 A N -0.066 122.725 122.820 -0.048 0.000 2.121 66 A HA -0.172 4.148 4.320 0.000 0.000 0.218 66 A C 2.189 179.764 177.584 -0.016 0.000 1.154 66 A CA 1.799 53.841 52.037 0.009 0.000 0.679 66 A CB -1.285 17.718 19.000 0.005 0.000 0.795 66 A HN 0.424 nan 8.150 nan 0.000 0.458 67 T N -4.183 110.316 114.554 -0.091 0.000 3.035 67 T HA 0.287 4.637 4.350 0.000 0.000 0.268 67 T C 1.623 176.319 174.700 -0.007 0.000 1.109 67 T CA 1.238 63.313 62.100 -0.041 0.000 1.119 67 T CB -0.405 68.430 68.868 -0.055 0.000 0.900 67 T HN 1.641 nan 8.240 nan 0.000 0.503 68 G N 1.332 110.115 108.800 -0.030 0.000 2.189 68 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 68 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 68 G C 0.604 175.517 174.900 0.022 0.000 0.975 68 G CA 0.491 45.610 45.100 0.031 0.000 0.644 68 G HN 0.615 nan 8.290 nan 0.000 0.537 69 E N -0.786 119.405 120.200 -0.016 0.000 2.478 69 E HA 0.236 4.587 4.350 0.000 0.000 0.194 69 E C 0.340 176.911 176.600 -0.048 0.000 1.045 69 E CA 0.381 56.815 56.400 0.058 0.000 0.868 69 E CB 0.636 30.464 29.700 0.212 0.000 0.885 69 E HN 0.354 nan 8.360 nan 0.000 0.505 70 V N 2.049 121.855 119.914 -0.180 0.000 2.304 70 V HA 0.222 4.343 4.120 0.000 0.000 0.278 70 V C -0.256 175.933 176.094 0.159 0.000 1.018 70 V CA -0.464 61.761 62.300 -0.124 0.000 0.814 70 V CB 0.891 32.474 31.823 -0.399 0.000 1.021 70 V HN 0.123 nan 8.190 nan 0.000 0.440 71 S N 2.774 118.602 115.700 0.214 0.000 2.638 71 S HA 1.035 5.505 4.470 0.000 0.000 0.274 71 S C -0.249 174.345 174.600 -0.010 0.000 1.157 71 S CA -0.114 58.014 58.200 -0.119 0.000 0.826 71 S CB 2.500 65.667 63.200 -0.056 0.000 1.139 71 S HN 1.424 nan 8.310 nan 0.000 0.474 72 G N 0.392 109.016 108.800 -0.292 0.000 2.398 72 G HA2 0.350 4.310 3.960 0.000 0.000 0.251 72 G HA3 0.350 4.310 3.960 0.000 0.000 0.251 72 G C -0.379 174.535 174.900 0.022 0.000 1.277 72 G CA -0.086 45.050 45.100 0.060 0.000 0.927 72 G HN 0.791 nan 8.290 nan 0.000 0.477 73 R N -0.857 119.773 120.500 0.216 0.000 2.194 73 R HA 0.318 4.658 4.340 0.000 0.000 0.194 73 R C 0.961 177.431 176.300 0.284 0.000 0.985 73 R CA 1.453 57.659 56.100 0.177 0.000 1.104 73 R CB 0.322 30.684 30.300 0.103 0.000 1.092 73 R HN 0.773 nan 8.270 nan 0.000 0.555 74 T N -1.041 113.689 114.554 0.294 0.000 2.885 74 T HA 0.584 4.934 4.350 0.000 0.000 0.285 74 T C -0.586 174.153 174.700 0.066 0.000 1.019 74 T CA -0.756 61.451 62.100 0.179 0.000 1.010 74 T CB 2.082 71.002 68.868 0.087 0.000 1.022 74 T HN 0.110 nan 8.240 nan 0.000 0.466 75 L N 2.345 123.521 121.223 -0.077 0.000 2.455 75 L HA 0.710 5.051 4.340 0.000 0.000 0.264 75 L C -1.782 174.996 176.870 -0.154 0.000 0.968 75 L CA -1.206 53.462 54.840 -0.287 0.000 0.827 75 L CB 1.649 43.343 42.059 -0.608 0.000 1.317 75 L HN 0.780 nan 8.230 nan 0.000 0.407 76 I N 3.096 123.583 120.570 -0.139 0.000 2.433 76 I HA 0.329 4.500 4.170 0.000 0.000 0.292 76 I C -1.159 174.896 176.117 -0.102 0.000 1.001 76 I CA -0.503 60.741 61.300 -0.093 0.000 1.119 76 I CB 1.944 39.907 38.000 -0.062 0.000 1.289 76 I HN 0.528 nan 8.210 nan 0.000 0.438 77 D N 7.212 127.552 120.400 -0.099 0.000 2.373 77 D HA 0.324 4.965 4.640 0.000 0.000 0.227 77 D C -0.511 175.732 176.300 -0.095 0.000 1.091 77 D CA -0.378 53.556 54.000 -0.110 0.000 0.840 77 D CB 0.925 41.644 40.800 -0.135 0.000 1.060 77 D HN 0.147 nan 8.370 nan 0.000 0.502 78 I N 3.541 124.058 120.570 -0.088 0.000 2.337 78 I HA 0.297 4.467 4.170 0.000 0.000 0.291 78 I C 1.425 177.488 176.117 -0.089 0.000 1.046 78 I CA -0.226 61.026 61.300 -0.081 0.000 1.324 78 I CB 0.283 38.238 38.000 -0.076 0.000 1.409 78 I HN 0.787 nan 8.210 nan 0.000 0.494 79 G N 4.670 113.414 108.800 -0.092 0.000 2.324 79 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 79 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 79 G C 0.878 175.717 174.900 -0.102 0.000 1.079 79 G CA 0.421 45.457 45.100 -0.107 0.000 1.026 79 G HN 0.631 nan 8.290 nan 0.000 0.506 80 S N -0.298 115.336 115.700 -0.109 0.000 2.399 80 S HA 0.252 4.723 4.470 0.000 0.000 0.231 80 S C 2.423 176.957 174.600 -0.109 0.000 1.022 80 S CA 1.411 59.534 58.200 -0.128 0.000 0.983 80 S CB -0.397 62.724 63.200 -0.133 0.000 0.803 80 S HN 2.428 nan 8.310 nan 0.000 0.480 81 G N 2.122 110.853 108.800 -0.115 0.000 2.578 81 G HA2 -0.260 3.701 3.960 0.000 0.000 0.275 81 G HA3 -0.260 3.701 3.960 0.000 0.000 0.275 81 G C -2.388 172.495 174.900 -0.028 0.000 1.271 81 G CA 0.104 45.133 45.100 -0.118 0.000 0.941 81 G HN 0.336 nan 8.290 nan 0.000 0.564 82 P HA 0.224 nan 4.420 nan 0.000 0.249 82 P C 0.349 177.703 177.300 0.090 0.000 1.583 82 P CA 1.131 64.299 63.100 0.113 0.000 0.988 82 P CB -0.078 31.741 31.700 0.198 0.000 1.530 83 T N -3.055 111.447 114.554 -0.086 0.000 2.932 83 T HA 0.462 4.813 4.350 0.000 0.000 0.289 83 T C 0.721 174.923 174.700 -0.831 0.000 1.039 83 T CA -0.578 61.251 62.100 -0.451 0.000 1.024 83 T CB 2.016 70.625 68.868 -0.433 0.000 1.090 83 T HN -0.148 nan 8.240 nan 0.000 0.496 84 V N -0.440 118.557 119.914 -1.528 0.000 3.451 84 V HA 0.222 4.343 4.120 0.000 0.000 0.288 84 V C 1.750 177.205 176.094 -1.066 0.000 1.502 84 V CA 0.417 62.005 62.300 -1.185 0.000 1.026 84 V CB -1.610 29.435 31.823 -1.297 0.000 0.840 84 V HN 0.941 nan 8.190 nan 0.000 0.437 85 Y N 3.018 122.594 120.300 -1.207 0.000 2.241 85 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 85 Y C 2.375 178.092 175.900 -0.304 0.000 1.166 85 Y CA 2.087 59.807 58.100 -0.634 0.000 1.203 85 Y CB -0.872 37.237 38.460 -0.584 0.000 0.977 85 Y HN 0.463 nan 8.280 nan 0.000 0.529 86 Q N 1.110 120.073 119.800 -1.394 0.000 2.437 86 Q HA -0.079 4.261 4.340 0.000 0.000 0.210 86 Q C 1.238 177.026 176.000 -0.353 0.000 0.972 86 Q CA 1.528 56.842 55.803 -0.816 0.000 0.903 86 Q CB -0.435 27.810 28.738 -0.821 0.000 0.967 86 Q HN 0.734 nan 8.270 nan 0.000 0.486 87 L N 0.109 121.122 121.223 -0.350 0.000 2.766 87 L HA 0.206 4.546 4.340 0.000 0.000 0.242 87 L C 1.836 178.616 176.870 -0.149 0.000 1.136 87 L CA -0.213 54.501 54.840 -0.210 0.000 0.933 87 L CB 0.097 42.031 42.059 -0.209 0.000 1.241 87 L HN 0.045 nan 8.230 nan 0.000 0.522 88 L N -0.501 120.652 121.223 -0.116 0.000 2.042 88 L HA -0.184 4.157 4.340 0.000 0.000 0.210 88 L C 2.373 179.228 176.870 -0.026 0.000 1.076 88 L CA 1.373 56.197 54.840 -0.026 0.000 0.749 88 L CB -0.304 41.785 42.059 0.051 0.000 0.893 88 L HN 0.226 nan 8.230 nan 0.000 0.432 89 S N -0.883 114.787 115.700 -0.051 0.000 2.458 89 S HA 0.108 4.578 4.470 0.000 0.000 0.223 89 S C 2.090 176.448 174.600 -0.404 0.000 1.019 89 S CA 0.622 58.772 58.200 -0.084 0.000 0.937 89 S CB 0.189 63.425 63.200 0.060 0.000 0.788 89 S HN 0.428 nan 8.310 nan 0.000 0.511 90 A N 1.482 123.930 122.820 -0.619 0.000 1.873 90 A HA -0.155 4.165 4.320 0.000 0.000 0.215 90 A C 2.487 179.884 177.584 -0.311 0.000 1.186 90 A CA 1.581 53.004 52.037 -1.023 0.000 0.616 90 A CB -1.571 17.123 19.000 -0.509 0.000 0.823 90 A HN 0.796 nan 8.150 nan 0.000 0.442 91 C N 0.269 119.480 119.300 -0.148 0.000 2.397 91 C HA -0.141 4.320 4.460 0.000 0.000 0.282 91 C C 2.756 177.723 174.990 -0.038 0.000 1.252 91 C CA 1.306 60.303 59.018 -0.035 0.000 1.811 91 C CB -1.991 25.738 27.740 -0.017 0.000 2.027 91 C HN 0.755 nan 8.230 nan 0.000 0.503 92 S N -0.880 114.763 115.700 -0.093 0.000 2.603 92 S HA 0.035 4.505 4.470 0.000 0.000 0.220 92 S C 0.942 175.301 174.600 -0.401 0.000 0.967 92 S CA 0.869 58.949 58.200 -0.201 0.000 0.920 92 S CB -0.890 62.173 63.200 -0.228 0.000 0.773 92 S HN 0.859 nan 8.310 nan 0.000 0.529 93 H N -0.636 118.302 119.070 -0.220 0.000 2.893 93 H HA 0.480 5.036 4.556 0.000 0.000 0.270 93 H C -1.025 173.834 175.328 -0.782 0.000 1.095 93 H CA -0.242 55.547 56.048 -0.431 0.000 1.186 93 H CB 0.433 29.927 29.762 -0.448 0.000 1.562 93 H HN 0.388 nan 8.280 nan 0.000 0.536 94 F N 0.564 120.514 119.950 -0.000 0.000 2.585 94 F HA 0.196 4.723 4.527 0.000 0.000 0.319 94 F C 0.869 176.659 175.800 -0.017 0.000 1.165 94 F CA -1.009 56.997 58.000 0.009 0.000 0.949 94 F CB 1.766 40.780 39.000 0.022 0.000 1.218 94 F HN 0.094 nan 8.300 nan 0.000 0.453 95 E N -0.153 120.112 120.200 0.108 0.000 2.216 95 E HA -0.083 4.267 4.350 0.000 0.000 0.192 95 E C -0.348 176.296 176.600 0.073 0.000 0.988 95 E CA 0.709 57.144 56.400 0.059 0.000 0.834 95 E CB 0.280 29.994 29.700 0.023 0.000 0.772 95 E HN 0.556 nan 8.360 nan 0.000 0.479 96 D N 0.705 121.169 120.400 0.107 0.000 2.453 96 D HA 0.318 4.958 4.640 0.000 0.000 0.238 96 D C -1.164 175.177 176.300 0.068 0.000 1.088 96 D CA -0.419 53.626 54.000 0.074 0.000 0.854 96 D CB 0.785 41.623 40.800 0.064 0.000 1.076 96 D HN 0.043 nan 8.370 nan 0.000 0.533 97 I N 2.910 123.503 120.570 0.039 0.000 2.404 97 I HA 0.320 4.491 4.170 0.000 0.000 0.293 97 I C -0.168 175.942 176.117 -0.010 0.000 0.992 97 I CA -0.673 60.630 61.300 0.004 0.000 1.149 97 I CB 2.210 40.210 38.000 -0.000 0.000 1.315 97 I HN 0.250 nan 8.210 nan 0.000 0.446 98 T N 7.089 121.624 114.554 -0.031 0.000 2.772 98 T HA 0.530 4.881 4.350 0.000 0.000 0.288 98 T C -0.139 174.532 174.700 -0.047 0.000 0.994 98 T CA -0.516 61.566 62.100 -0.031 0.000 0.951 98 T CB 0.951 69.802 68.868 -0.028 0.000 0.933 98 T HN 0.379 nan 8.240 nan 0.000 0.447 99 M N 2.979 122.554 119.600 -0.041 0.000 2.409 99 M HA 0.574 5.054 4.480 0.000 0.000 0.329 99 M C 0.507 176.778 176.300 -0.049 0.000 1.180 99 M CA -0.610 54.656 55.300 -0.057 0.000 1.053 99 M CB 1.812 34.381 32.600 -0.053 0.000 1.586 99 M HN 0.767 nan 8.290 nan 0.000 0.461 100 T N -1.495 113.022 114.554 -0.061 0.000 2.841 100 T HA 0.799 5.149 4.350 0.000 0.000 0.296 100 T C -1.614 173.048 174.700 -0.062 0.000 1.166 100 T CA -0.789 61.279 62.100 -0.054 0.000 1.007 100 T CB 2.581 71.419 68.868 -0.050 0.000 1.253 100 T HN 0.724 nan 8.240 nan 0.000 0.511 101 D N -1.451 118.918 120.400 -0.053 0.000 2.884 101 D HA 0.281 4.921 4.640 0.000 0.000 0.255 101 D C -0.417 175.871 176.300 -0.021 0.000 1.142 101 D CA -0.615 53.351 54.000 -0.057 0.000 0.726 101 D CB 0.966 41.716 40.800 -0.083 0.000 1.436 101 D HN 0.413 nan 8.370 nan 0.000 0.441 102 F N 1.594 121.429 119.950 -0.191 0.000 2.163 102 F HA 0.320 4.847 4.527 0.001 0.000 0.297 102 F C 0.340 176.065 175.800 -0.124 0.000 1.094 102 F CA 0.949 58.850 58.000 -0.166 0.000 1.290 102 F CB 0.198 39.054 39.000 -0.239 0.000 1.017 102 F HN 0.292 nan 8.300 nan 0.000 0.483 103 L N 0.776 121.979 121.223 -0.032 0.000 2.350 103 L HA 0.182 4.523 4.340 0.000 0.000 0.275 103 L C 1.402 178.239 176.870 -0.055 0.000 1.099 103 L CA -0.353 54.454 54.840 -0.055 0.000 0.808 103 L CB 1.260 43.324 42.059 0.009 0.000 1.149 103 L HN -0.033 nan 8.230 nan 0.000 0.442 104 E N 2.313 122.483 120.200 -0.050 0.000 2.106 104 E HA -0.155 4.195 4.350 0.000 0.000 0.192 104 E C 1.630 178.245 176.600 0.025 0.000 0.984 104 E CA 1.610 57.996 56.400 -0.024 0.000 0.806 104 E CB -0.015 29.670 29.700 -0.026 0.000 0.750 104 E HN 0.539 nan 8.360 nan 0.000 0.458 105 V N -0.215 119.734 119.914 0.058 0.000 2.469 105 V HA -0.224 3.896 4.120 0.000 0.000 0.251 105 V C 1.891 178.053 176.094 0.114 0.000 1.064 105 V CA 2.060 64.420 62.300 0.100 0.000 1.066 105 V CB -0.776 31.136 31.823 0.149 0.000 0.667 105 V HN 0.153 nan 8.190 nan 0.000 0.461 106 N N 0.944 119.699 118.700 0.091 0.000 2.135 106 N HA -0.037 4.703 4.740 0.000 0.000 0.186 106 N C 2.035 177.582 175.510 0.062 0.000 1.027 106 N CA 1.686 54.786 53.050 0.084 0.000 0.849 106 N CB -0.424 38.066 38.487 0.004 0.000 1.002 106 N HN 0.514 nan 8.380 nan 0.000 0.425 107 R N 0.980 121.497 120.500 0.029 0.000 2.139 107 R HA -0.109 4.231 4.340 0.000 0.000 0.243 107 R C 2.066 178.400 176.300 0.057 0.000 1.145 107 R CA 1.133 57.249 56.100 0.027 0.000 0.976 107 R CB -0.158 30.143 30.300 0.001 0.000 0.866 107 R HN 0.451 nan 8.270 nan 0.000 0.449 108 Q N -0.041 119.799 119.800 0.066 0.000 2.083 108 Q HA -0.183 4.158 4.340 0.000 0.000 0.198 108 Q C 1.949 178.019 176.000 0.116 0.000 0.969 108 Q CA 1.246 57.098 55.803 0.081 0.000 0.838 108 Q CB 0.037 28.821 28.738 0.076 0.000 0.900 108 Q HN 0.158 nan 8.270 nan 0.000 0.436 109 E N 0.871 121.152 120.200 0.134 0.000 2.110 109 E HA -0.147 4.203 4.350 0.000 0.000 0.193 109 E C 1.746 178.477 176.600 0.218 0.000 0.988 109 E CA 0.942 57.450 56.400 0.179 0.000 0.804 109 E CB -0.185 29.625 29.700 0.183 0.000 0.745 109 E HN 0.269 nan 8.360 nan 0.000 0.458 110 L N -0.536 120.791 121.223 0.174 0.000 1.994 110 L HA -0.120 4.220 4.340 0.000 0.000 0.208 110 L C 2.474 179.483 176.870 0.232 0.000 1.071 110 L CA 1.396 56.350 54.840 0.190 0.000 0.745 110 L CB -0.965 41.154 42.059 0.100 0.000 0.892 110 L HN 0.355 nan 8.230 nan 0.000 0.431 111 G N -0.352 108.543 108.800 0.158 0.000 2.469 111 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 111 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 111 G C 1.706 176.697 174.900 0.152 0.000 1.150 111 G CA 0.629 45.809 45.100 0.132 0.000 0.763 111 G HN 0.292 nan 8.290 nan 0.000 0.561 112 R N -1.338 119.270 120.500 0.180 0.000 2.105 112 R HA -0.128 4.212 4.340 0.000 0.000 0.239 112 R C 2.267 178.705 176.300 0.229 0.000 1.135 112 R CA 1.430 57.638 56.100 0.181 0.000 0.967 112 R CB -0.329 30.088 30.300 0.195 0.000 0.861 112 R HN 0.591 nan 8.270 nan 0.000 0.442 113 W N 0.917 122.308 121.300 0.152 0.000 2.481 113 W HA 0.025 4.685 4.660 0.001 0.000 0.293 113 W C 1.578 178.176 176.519 0.131 0.000 1.201 113 W CA 0.707 58.164 57.345 0.186 0.000 1.328 113 W CB -0.116 29.515 29.460 0.284 0.000 1.112 113 W HN -0.088 nan 8.180 nan 0.000 0.546 114 L N 0.515 121.869 121.223 0.219 0.000 2.131 114 L HA -0.212 4.128 4.340 0.000 0.000 0.210 114 L C 2.203 179.015 176.870 -0.096 0.000 1.092 114 L CA 0.995 55.852 54.840 0.028 0.000 0.759 114 L CB -0.690 41.449 42.059 0.132 0.000 0.903 114 L HN 0.007 nan 8.230 nan 0.000 0.435 115 Q N -0.199 119.578 119.800 -0.037 0.000 2.392 115 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 115 Q C 0.173 176.126 176.000 -0.077 0.000 0.917 115 Q CA 0.099 55.875 55.803 -0.046 0.000 0.939 115 Q CB 0.354 29.093 28.738 0.001 0.000 1.063 115 Q HN 0.432 nan 8.270 nan 0.000 0.516 116 E N 0.699 120.825 120.200 -0.124 0.000 2.637 116 E HA -0.194 4.156 4.350 0.000 0.000 0.265 116 E C -0.718 175.865 176.600 -0.028 0.000 1.073 116 E CA 0.388 56.716 56.400 -0.120 0.000 0.778 116 E CB -1.178 28.438 29.700 -0.140 0.000 1.362 116 E HN 0.493 nan 8.360 nan 0.000 0.413 117 E N 0.345 120.553 120.200 0.013 0.000 2.369 117 E HA 0.228 4.578 4.350 0.000 0.000 0.255 117 E C -2.251 174.382 176.600 0.055 0.000 1.172 117 E CA -1.793 54.628 56.400 0.035 0.000 0.932 117 E CB 0.338 30.067 29.700 0.050 0.000 1.040 117 E HN -0.069 nan 8.360 nan 0.000 0.454 118 P HA -0.001 nan 4.420 nan 0.000 0.265 118 P C 0.287 177.633 177.300 0.077 0.000 1.193 118 P CA 0.960 64.093 63.100 0.055 0.000 0.765 118 P CB 0.390 32.117 31.700 0.044 0.000 0.823 119 G N 1.733 110.580 108.800 0.080 0.000 2.162 119 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 119 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 119 G C 0.517 175.506 174.900 0.148 0.000 0.976 119 G CA -0.012 45.147 45.100 0.098 0.000 0.655 119 G HN 0.854 nan 8.290 nan 0.000 0.533 120 A N -0.348 122.578 122.820 0.176 0.000 2.507 120 A HA 0.534 4.854 4.320 0.000 0.000 0.235 120 A C 0.289 178.055 177.584 0.303 0.000 1.070 120 A CA 0.268 52.481 52.037 0.293 0.000 0.768 120 A CB 0.229 19.425 19.000 0.328 0.000 1.011 120 A HN 1.381 nan 8.150 nan 0.000 0.502 121 F N 1.581 121.656 119.950 0.208 0.000 2.459 121 F HA 0.273 4.800 4.527 0.000 0.000 0.346 121 F C 0.676 176.461 175.800 -0.024 0.000 1.128 121 F CA -0.273 57.717 58.000 -0.017 0.000 1.268 121 F CB 0.550 39.435 39.000 -0.192 0.000 1.161 121 F HN 0.612 nan 8.300 nan 0.000 0.583 122 N N 5.320 123.477 118.700 -0.904 0.000 2.439 122 N HA 0.053 4.794 4.740 0.000 0.000 0.243 122 N C -0.609 174.544 175.510 -0.594 0.000 1.088 122 N CA -0.238 52.508 53.050 -0.507 0.000 0.940 122 N CB -0.079 38.159 38.487 -0.414 0.000 1.180 122 N HN 0.673 nan 8.380 nan 0.000 0.505 123 W N 1.787 123.134 121.300 0.079 0.000 3.388 123 W HA 0.096 4.757 4.660 0.000 0.000 0.324 123 W C 2.060 178.682 176.519 0.172 0.000 1.250 123 W CA -0.238 57.181 57.345 0.123 0.000 1.809 123 W CB 0.043 29.437 29.460 -0.110 0.000 1.083 123 W HN 0.605 nan 8.180 nan 0.000 0.685 124 S N 0.176 115.989 115.700 0.188 0.000 2.383 124 S HA -0.272 4.198 4.470 0.000 0.000 0.229 124 S C 1.860 176.357 174.600 -0.172 0.000 1.030 124 S CA 1.190 59.308 58.200 -0.137 0.000 1.002 124 S CB -0.332 62.502 63.200 -0.610 0.000 0.829 124 S HN 0.101 nan 8.310 nan 0.000 0.467 125 M N 0.297 119.867 119.600 -0.049 0.000 2.159 125 M HA 0.022 4.502 4.480 0.000 0.000 0.263 125 M C 2.027 178.364 176.300 0.061 0.000 1.063 125 M CA 1.361 56.632 55.300 -0.048 0.000 1.110 125 M CB -1.604 30.928 32.600 -0.115 0.000 1.374 125 M HN 0.376 nan 8.290 nan 0.000 0.411 126 Y N 0.469 120.868 120.300 0.165 0.000 2.263 126 Y HA -0.084 4.466 4.550 0.001 0.000 0.292 126 Y C 2.788 178.822 175.900 0.224 0.000 1.130 126 Y CA 1.390 59.629 58.100 0.231 0.000 1.179 126 Y CB -0.862 37.818 38.460 0.366 0.000 0.998 126 Y HN 0.232 nan 8.280 nan 0.000 0.532 127 S N -0.142 115.788 115.700 0.384 0.000 2.368 127 S HA -0.240 4.230 4.470 0.000 0.000 0.225 127 S C 1.888 176.661 174.600 0.289 0.000 1.030 127 S CA 1.472 59.881 58.200 0.348 0.000 0.999 127 S CB -0.374 63.110 63.200 0.473 0.000 0.844 127 S HN 0.534 nan 8.310 nan 0.000 0.459 128 Q N 0.167 120.072 119.800 0.174 0.000 2.084 128 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 128 Q C 2.012 178.049 176.000 0.062 0.000 0.978 128 Q CA 1.230 57.093 55.803 0.099 0.000 0.844 128 Q CB -0.256 28.417 28.738 -0.110 0.000 0.898 128 Q HN 0.647 nan 8.270 nan 0.000 0.426 129 H N -0.343 118.744 119.070 0.027 0.000 2.428 129 H HA 0.018 4.574 4.556 0.000 0.000 0.296 129 H C 2.062 177.420 175.328 0.050 0.000 1.062 129 H CA 1.052 57.108 56.048 0.013 0.000 1.350 129 H CB 0.216 29.951 29.762 -0.046 0.000 1.403 129 H HN 0.308 nan 8.280 nan 0.000 0.533 130 A N 0.407 123.342 122.820 0.192 0.000 1.902 130 A HA -0.158 4.162 4.320 0.000 0.000 0.217 130 A C 2.718 180.363 177.584 0.102 0.000 1.181 130 A CA 1.348 53.471 52.037 0.144 0.000 0.623 130 A CB -1.003 18.094 19.000 0.161 0.000 0.818 130 A HN 0.464 nan 8.150 nan 0.000 0.443 131 C N -1.463 117.905 119.300 0.113 0.000 2.440 131 C HA -0.021 4.439 4.460 0.000 0.000 0.278 131 C C 2.508 177.524 174.990 0.043 0.000 1.295 131 C CA 1.011 60.083 59.018 0.090 0.000 1.738 131 C CB -1.345 26.475 27.740 0.133 0.000 1.987 131 C HN 0.619 nan 8.230 nan 0.000 0.492 132 L N 0.761 121.987 121.223 0.006 0.000 2.005 132 L HA -0.044 4.296 4.340 0.000 0.000 0.207 132 L C 2.240 179.101 176.870 -0.015 0.000 1.072 132 L CA 1.829 56.642 54.840 -0.045 0.000 0.744 132 L CB -0.645 41.309 42.059 -0.174 0.000 0.895 132 L HN 0.303 nan 8.230 nan 0.000 0.433 133 I N -0.937 119.637 120.570 0.007 0.000 2.226 133 I HA -0.290 3.881 4.170 0.000 0.000 0.245 133 I C 2.265 178.392 176.117 0.016 0.000 1.100 133 I CA 1.253 62.563 61.300 0.016 0.000 1.374 133 I CB -0.341 37.677 38.000 0.030 0.000 1.057 133 I HN 0.333 nan 8.210 nan 0.000 0.413 134 E N 0.693 120.910 120.200 0.028 0.000 2.204 134 E HA -0.102 4.248 4.350 0.000 0.000 0.194 134 E C 1.396 178.009 176.600 0.023 0.000 0.989 134 E CA 0.689 57.107 56.400 0.031 0.000 0.824 134 E CB -0.140 29.587 29.700 0.044 0.000 0.756 134 E HN 0.604 nan 8.360 nan 0.000 0.477 135 G N 1.524 110.335 108.800 0.018 0.000 2.273 135 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 135 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 135 G C 0.436 175.344 174.900 0.013 0.000 1.047 135 G CA 0.855 45.963 45.100 0.013 0.000 0.869 135 G HN 0.259 nan 8.290 nan 0.000 0.502 136 K N -0.420 119.989 120.400 0.015 0.000 2.373 136 K HA 0.422 4.742 4.320 0.000 0.000 0.202 136 K C 1.766 178.371 176.600 0.008 0.000 1.025 136 K CA 0.124 56.417 56.287 0.010 0.000 1.115 136 K CB 0.624 33.129 32.500 0.008 0.000 0.858 136 K HN 1.199 nan 8.250 nan 0.000 0.525 137 G N 2.732 111.540 108.800 0.013 0.000 2.203 137 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 137 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 137 G C -0.184 174.725 174.900 0.015 0.000 1.012 137 G CA 0.572 45.680 45.100 0.014 0.000 0.749 137 G HN 0.507 nan 8.290 nan 0.000 0.512 138 E N -0.022 120.191 120.200 0.022 0.000 2.354 138 E HA 0.435 4.786 4.350 0.000 0.000 0.269 138 E C 1.367 177.992 176.600 0.042 0.000 1.036 138 E CA -0.417 55.996 56.400 0.021 0.000 0.876 138 E CB 0.436 30.150 29.700 0.024 0.000 1.009 138 E HN 0.687 nan 8.360 nan 0.000 0.416 139 C N 5.065 124.369 119.300 0.007 0.000 2.534 139 C HA 0.324 4.784 4.460 0.000 0.000 0.385 139 C C 1.765 176.766 174.990 0.019 0.000 1.264 139 C CA -0.721 58.291 59.018 -0.009 0.000 2.342 139 C CB -0.277 27.387 27.740 -0.127 0.000 2.564 139 C HN 1.062 nan 8.230 nan 0.000 0.603 140 W N 1.264 122.595 121.300 0.051 0.000 2.465 140 W HA -0.006 4.654 4.660 0.001 0.000 0.268 140 W C 1.347 177.923 176.519 0.095 0.000 1.242 140 W CA 1.021 58.417 57.345 0.084 0.000 1.248 140 W CB -1.102 28.423 29.460 0.108 0.000 1.118 140 W HN 0.768 nan 8.180 nan 0.000 0.587 141 Q N 1.260 120.662 119.800 -0.664 0.000 2.123 141 Q HA -0.135 4.206 4.340 0.000 0.000 0.199 141 Q C 1.706 177.587 176.000 -0.198 0.000 0.966 141 Q CA 2.130 57.597 55.803 -0.559 0.000 0.845 141 Q CB -0.485 27.815 28.738 -0.730 0.000 0.907 141 Q HN 0.100 nan 8.270 nan 0.000 0.439 142 D N 0.058 120.367 120.400 -0.152 0.000 2.117 142 D HA -0.145 4.495 4.640 0.000 0.000 0.198 142 D C 1.666 177.964 176.300 -0.005 0.000 0.982 142 D CA 1.080 55.036 54.000 -0.073 0.000 0.828 142 D CB -0.075 40.686 40.800 -0.065 0.000 0.967 142 D HN 0.060 nan 8.370 nan 0.000 0.464 143 K N 1.356 121.787 120.400 0.051 0.000 2.032 143 K HA -0.140 4.180 4.320 0.000 0.000 0.209 143 K C 1.740 178.433 176.600 0.156 0.000 1.048 143 K CA 1.400 57.752 56.287 0.108 0.000 0.927 143 K CB -0.134 32.469 32.500 0.172 0.000 0.712 143 K HN 0.107 nan 8.250 nan 0.000 0.441 144 E N -0.073 120.261 120.200 0.224 0.000 2.110 144 E HA -0.177 4.174 4.350 0.000 0.000 0.193 144 E C 2.288 178.956 176.600 0.114 0.000 0.988 144 E CA 0.783 57.366 56.400 0.305 0.000 0.804 144 E CB -0.125 29.812 29.700 0.396 0.000 0.745 144 E HN 0.287 nan 8.360 nan 0.000 0.458 145 R N 1.050 121.565 120.500 0.026 0.000 2.073 145 R HA -0.196 4.144 4.340 0.000 0.000 0.234 145 R C 2.468 178.764 176.300 -0.006 0.000 1.134 145 R CA 1.736 57.818 56.100 -0.031 0.000 0.952 145 R CB -0.108 30.159 30.300 -0.055 0.000 0.850 145 R HN 0.162 nan 8.270 nan 0.000 0.433 146 Q N 0.244 120.052 119.800 0.014 0.000 2.124 146 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 146 Q C 2.073 178.094 176.000 0.036 0.000 0.977 146 Q CA 1.374 57.184 55.803 0.011 0.000 0.850 146 Q CB -0.049 28.690 28.738 0.001 0.000 0.901 146 Q HN 0.256 nan 8.270 nan 0.000 0.429 147 L N 0.786 122.060 121.223 0.085 0.000 2.027 147 L HA -0.139 4.202 4.340 0.000 0.000 0.206 147 L C 2.193 179.139 176.870 0.127 0.000 1.074 147 L CA 1.751 56.666 54.840 0.124 0.000 0.745 147 L CB -0.361 41.836 42.059 0.231 0.000 0.898 147 L HN 0.107 nan 8.230 nan 0.000 0.433 148 R N -0.599 119.957 120.500 0.093 0.000 2.096 148 R HA -0.094 4.246 4.340 0.000 0.000 0.235 148 R C 2.207 178.513 176.300 0.010 0.000 1.127 148 R CA 1.224 57.337 56.100 0.021 0.000 0.968 148 R CB -0.602 29.622 30.300 -0.127 0.000 0.861 148 R HN 0.536 nan 8.270 nan 0.000 0.440 149 A N 1.247 124.068 122.820 0.002 0.000 1.898 149 A HA -0.128 4.193 4.320 0.000 0.000 0.216 149 A C 1.971 179.561 177.584 0.010 0.000 1.181 149 A CA 1.052 53.087 52.037 -0.003 0.000 0.620 149 A CB -0.249 18.744 19.000 -0.012 0.000 0.819 149 A HN 0.204 nan 8.150 nan 0.000 0.442 150 R N -0.643 119.869 120.500 0.020 0.000 2.299 150 R HA 0.101 4.441 4.340 0.000 0.000 0.197 150 R C -0.364 175.955 176.300 0.030 0.000 0.971 150 R CA 0.104 56.219 56.100 0.026 0.000 1.030 150 R CB -0.076 30.243 30.300 0.032 0.000 0.932 150 R HN 0.283 nan 8.270 nan 0.000 0.477 151 V N 3.049 122.984 119.914 0.034 0.000 2.356 151 V HA 0.036 4.156 4.120 0.000 0.000 0.258 151 V C 0.814 176.922 176.094 0.024 0.000 1.065 151 V CA 0.211 62.531 62.300 0.032 0.000 0.935 151 V CB 1.081 32.937 31.823 0.056 0.000 1.061 151 V HN 0.110 nan 8.190 nan 0.000 0.484 152 K N 4.733 125.144 120.400 0.017 0.000 2.361 152 K HA 0.142 4.462 4.320 0.000 0.000 0.196 152 K C 0.688 177.294 176.600 0.010 0.000 1.039 152 K CA 0.463 56.758 56.287 0.013 0.000 1.001 152 K CB 0.185 32.692 32.500 0.012 0.000 0.795 152 K HN 0.794 nan 8.250 nan 0.000 0.495 153 R N -1.531 118.974 120.500 0.008 0.000 2.664 153 R HA 0.360 4.700 4.340 0.000 0.000 0.260 153 R C -1.525 174.775 176.300 0.000 0.000 1.062 153 R CA -0.680 55.422 56.100 0.004 0.000 0.902 153 R CB 0.925 31.225 30.300 -0.001 0.000 1.258 153 R HN -0.237 nan 8.270 nan 0.000 0.465 154 V N 3.895 123.810 119.914 0.001 0.000 2.326 154 V HA 0.399 4.519 4.120 0.000 0.000 0.281 154 V C -0.081 176.005 176.094 -0.013 0.000 1.015 154 V CA -0.606 61.691 62.300 -0.005 0.000 0.823 154 V CB 1.056 32.885 31.823 0.009 0.000 1.009 154 V HN 0.522 nan 8.190 nan 0.000 0.436 155 L N 6.999 128.208 121.223 -0.023 0.000 2.334 155 L HA 0.639 4.979 4.340 0.000 0.000 0.272 155 L C -2.202 174.645 176.870 -0.038 0.000 1.020 155 L CA -2.024 52.800 54.840 -0.028 0.000 0.812 155 L CB 2.406 44.450 42.059 -0.026 0.000 1.264 155 L HN 0.347 nan 8.230 nan 0.000 0.439 156 P HA 0.340 nan 4.420 nan 0.000 0.274 156 P C -0.969 176.305 177.300 -0.043 0.000 1.237 156 P CA -0.160 62.900 63.100 -0.067 0.000 0.793 156 P CB 2.262 33.904 31.700 -0.096 0.000 0.977 157 I N 0.010 120.569 120.570 -0.019 0.000 2.908 157 I HA 0.367 4.538 4.170 0.000 0.000 0.300 157 I C -2.084 174.111 176.117 0.130 0.000 1.385 157 I CA -0.611 60.702 61.300 0.022 0.000 1.004 157 I CB 2.690 40.686 38.000 -0.006 0.000 1.309 157 I HN 0.207 nan 8.210 nan 0.000 0.449 158 D N 5.088 125.551 120.400 0.106 0.000 2.479 158 D HA 0.205 4.846 4.640 0.000 0.000 0.246 158 D C 0.591 176.894 176.300 0.006 0.000 1.336 158 D CA -0.306 53.782 54.000 0.148 0.000 0.967 158 D CB 2.081 43.034 40.800 0.254 0.000 1.275 158 D HN 0.402 nan 8.370 nan 0.000 0.577 159 V N 2.350 122.184 119.914 -0.135 0.000 2.913 159 V HA -0.102 4.018 4.120 0.000 0.000 0.260 159 V C 1.504 177.608 176.094 0.017 0.000 1.098 159 V CA 1.134 63.358 62.300 -0.128 0.000 1.121 159 V CB -0.727 30.946 31.823 -0.251 0.000 0.714 159 V HN 0.519 nan 8.190 nan 0.000 0.487 160 H N -0.169 118.987 119.070 0.144 0.000 2.529 160 H HA 0.221 4.777 4.556 0.000 0.000 0.277 160 H C 0.814 176.220 175.328 0.129 0.000 0.999 160 H CA 0.551 56.728 56.048 0.214 0.000 1.256 160 H CB 0.078 29.894 29.762 0.090 0.000 1.402 160 H HN 0.518 nan 8.280 nan 0.000 0.566 161 Q N 0.891 120.733 119.800 0.070 0.000 2.261 161 Q HA 0.114 4.454 4.340 0.000 0.000 0.252 161 Q C -1.629 174.098 176.000 -0.456 0.000 0.915 161 Q CA -2.040 53.690 55.803 -0.122 0.000 0.915 161 Q CB 0.990 29.707 28.738 -0.036 0.000 1.204 161 Q HN 0.098 nan 8.270 nan 0.000 0.421 162 P HA -0.174 nan 4.420 nan 0.000 0.217 162 P C -0.318 176.819 177.300 -0.272 0.000 1.148 162 P CA 1.543 64.301 63.100 -0.570 0.000 0.834 162 P CB 0.373 31.915 31.700 -0.263 0.000 0.783 163 Q N -1.603 118.095 119.800 -0.170 0.000 2.607 163 Q HA 0.197 4.537 4.340 0.000 0.000 0.247 163 Q C -2.050 173.913 176.000 -0.061 0.000 1.033 163 Q CA -1.862 53.891 55.803 -0.084 0.000 0.769 163 Q CB 1.236 29.940 28.738 -0.058 0.000 1.169 163 Q HN 0.086 nan 8.270 nan 0.000 0.508 164 P HA -0.214 nan 4.420 nan 0.000 0.217 164 P C 0.658 177.950 177.300 -0.012 0.000 1.151 164 P CA 1.397 64.486 63.100 -0.018 0.000 0.849 164 P CB 0.328 32.023 31.700 -0.008 0.000 0.787 165 L N -3.259 117.953 121.223 -0.018 0.000 2.607 165 L HA 0.295 4.635 4.340 0.000 0.000 0.228 165 L C 1.302 178.160 176.870 -0.020 0.000 1.123 165 L CA 0.128 54.957 54.840 -0.018 0.000 0.890 165 L CB -0.707 41.341 42.059 -0.019 0.000 1.103 165 L HN 0.125 nan 8.230 nan 0.000 0.468 166 G N 0.614 109.402 108.800 -0.022 0.000 2.568 166 G HA2 -0.118 3.842 3.960 0.000 0.000 0.222 166 G HA3 -0.118 3.842 3.960 0.000 0.000 0.222 166 G C -0.456 174.432 174.900 -0.021 0.000 1.321 166 G CA -0.351 44.736 45.100 -0.022 0.000 0.893 166 G HN 0.387 nan 8.290 nan 0.000 0.569 167 A N -0.649 122.160 122.820 -0.018 0.000 2.304 167 A HA 0.877 5.197 4.320 0.000 0.000 0.323 167 A C 1.301 178.877 177.584 -0.013 0.000 1.195 167 A CA 1.168 53.196 52.037 -0.016 0.000 0.826 167 A CB 0.877 19.868 19.000 -0.015 0.000 1.184 167 A HN 2.900 nan 8.150 nan 0.000 0.496 168 G N 1.363 110.156 108.800 -0.012 0.000 2.326 168 G HA2 -0.064 3.896 3.960 0.000 0.000 0.286 168 G HA3 -0.064 3.896 3.960 0.000 0.000 0.286 168 G C 0.240 175.133 174.900 -0.010 0.000 1.096 168 G CA 0.503 45.597 45.100 -0.010 0.000 1.003 168 G HN 1.399 nan 8.290 nan 0.000 0.503 169 S N -0.428 115.265 115.700 -0.011 0.000 2.616 169 S HA 0.676 5.146 4.470 0.000 0.000 0.277 169 S C -0.124 174.471 174.600 -0.009 0.000 1.234 169 S CA -0.930 57.263 58.200 -0.012 0.000 1.028 169 S CB 1.169 64.361 63.200 -0.014 0.000 0.988 169 S HN 0.096 nan 8.310 nan 0.000 0.522 170 P HA 0.105 nan 4.420 nan 0.000 0.228 170 P C -0.356 176.942 177.300 -0.003 0.000 1.151 170 P CA 0.445 63.542 63.100 -0.005 0.000 0.770 170 P CB -0.037 31.660 31.700 -0.005 0.000 0.786 171 A N 1.094 123.911 122.820 -0.006 0.000 2.451 171 A HA 0.315 4.636 4.320 0.000 0.000 0.266 171 A C -2.182 175.402 177.584 -0.000 0.000 1.119 171 A CA -1.116 50.918 52.037 -0.005 0.000 0.786 171 A CB -0.724 18.270 19.000 -0.011 0.000 1.061 171 A HN 0.049 nan 8.150 nan 0.000 0.503 172 P HA 0.303 nan 4.420 nan 0.000 0.267 172 P C -0.880 176.426 177.300 0.010 0.000 1.209 172 P CA 0.501 63.608 63.100 0.012 0.000 0.763 172 P CB 0.379 32.092 31.700 0.022 0.000 0.816 173 L N 5.119 126.347 121.223 0.008 0.000 2.388 173 L HA 0.571 4.911 4.340 0.000 0.000 0.264 173 L C -1.831 175.044 176.870 0.009 0.000 0.998 173 L CA -2.034 52.810 54.840 0.006 0.000 0.817 173 L CB 1.928 43.987 42.059 -0.000 0.000 1.338 173 L HN 0.292 nan 8.230 nan 0.000 0.414 174 P HA 0.366 nan 4.420 nan 0.000 0.278 174 P C -0.762 176.551 177.300 0.020 0.000 1.238 174 P CA -0.437 62.669 63.100 0.009 0.000 0.794 174 P CB 1.420 33.123 31.700 0.004 0.000 0.955 175 A N 1.764 124.594 122.820 0.016 0.000 2.366 175 A HA 0.116 4.437 4.320 0.000 0.000 0.249 175 A C 0.989 178.601 177.584 0.046 0.000 1.084 175 A CA -0.207 51.843 52.037 0.021 0.000 0.794 175 A CB -0.002 18.993 19.000 -0.009 0.000 1.034 175 A HN 0.573 nan 8.150 nan 0.000 0.491 176 D N -0.064 120.386 120.400 0.083 0.000 2.213 176 D HA 0.293 4.934 4.640 0.000 0.000 0.205 176 D C 0.605 176.994 176.300 0.148 0.000 0.961 176 D CA 1.885 55.986 54.000 0.168 0.000 0.853 176 D CB 0.179 41.184 40.800 0.341 0.000 0.967 176 D HN 0.737 nan 8.370 nan 0.000 0.496 177 A N -0.254 122.551 122.820 -0.025 0.000 2.594 177 A HA 0.677 4.997 4.320 0.000 0.000 0.295 177 A C -1.514 175.992 177.584 -0.131 0.000 1.071 177 A CA -0.591 51.395 52.037 -0.085 0.000 0.685 177 A CB 1.213 20.021 19.000 -0.320 0.000 1.285 177 A HN 0.041 nan 8.150 nan 0.000 0.405 178 L N 0.967 122.158 121.223 -0.053 0.000 2.370 178 L HA 0.790 5.130 4.340 0.000 0.000 0.266 178 L C -1.068 175.765 176.870 -0.061 0.000 1.002 178 L CA -1.081 53.724 54.840 -0.058 0.000 0.818 178 L CB 2.190 44.244 42.059 -0.009 0.000 1.325 178 L HN 0.476 nan 8.230 nan 0.000 0.418 179 V N 1.158 121.026 119.914 -0.077 0.000 2.686 179 V HA 0.614 4.735 4.120 0.000 0.000 0.306 179 V C -0.709 175.332 176.094 -0.087 0.000 1.065 179 V CA -0.412 61.846 62.300 -0.070 0.000 0.894 179 V CB 2.120 33.904 31.823 -0.065 0.000 1.004 179 V HN 0.766 nan 8.190 nan 0.000 0.424 180 S N 2.975 118.623 115.700 -0.087 0.000 2.603 180 S HA 0.832 5.302 4.470 0.000 0.000 0.274 180 S C -0.997 173.537 174.600 -0.110 0.000 1.168 180 S CA 0.142 58.286 58.200 -0.092 0.000 0.963 180 S CB 1.491 64.642 63.200 -0.081 0.000 1.078 180 S HN 1.387 nan 8.310 nan 0.000 0.477 181 A N 3.155 125.917 122.820 -0.097 0.000 2.335 181 A HA 0.785 5.105 4.320 0.000 0.000 0.304 181 A C -0.245 177.357 177.584 0.030 0.000 1.118 181 A CA -0.576 51.370 52.037 -0.151 0.000 0.757 181 A CB -0.194 18.802 19.000 -0.007 0.000 1.188 181 A HN 1.475 nan 8.150 nan 0.000 0.460 182 F N 0.406 120.379 119.950 0.038 0.000 3.091 182 F HA -0.293 4.234 4.527 0.000 0.000 0.288 182 F C 1.378 177.216 175.800 0.064 0.000 0.907 182 F CA 0.815 58.849 58.000 0.056 0.000 1.028 182 F CB -1.699 37.352 39.000 0.086 0.000 1.022 182 F HN 0.718 nan 8.300 nan 0.000 0.665 183 C N -0.322 119.062 119.300 0.141 0.000 2.617 183 C HA 0.210 4.671 4.460 0.000 0.000 0.297 183 C C 2.564 177.612 174.990 0.098 0.000 1.689 183 C CA 0.817 59.879 59.018 0.074 0.000 2.073 183 C CB -1.026 26.698 27.740 -0.025 0.000 1.751 183 C HN 0.506 nan 8.230 nan 0.000 0.731 184 L N 2.447 123.721 121.223 0.085 0.000 1.978 184 L HA -0.187 4.153 4.340 0.000 0.000 0.218 184 L C 2.860 179.953 176.870 0.372 0.000 1.075 184 L CA 2.623 57.525 54.840 0.102 0.000 0.767 184 L CB -1.239 40.751 42.059 -0.114 0.000 0.890 184 L HN 0.618 nan 8.230 nan 0.000 0.434 185 E N 1.221 121.757 120.200 0.561 0.000 2.204 185 E HA -0.207 4.144 4.350 0.000 0.000 0.195 185 E C 1.827 178.632 176.600 0.342 0.000 0.990 185 E CA 1.506 58.174 56.400 0.447 0.000 0.821 185 E CB -0.169 29.704 29.700 0.288 0.000 0.750 185 E HN 0.474 nan 8.360 nan 0.000 0.477 186 A N 1.242 124.270 122.820 0.347 0.000 2.238 186 A HA 0.173 4.493 4.320 0.000 0.000 0.208 186 A C 1.880 179.722 177.584 0.429 0.000 1.177 186 A CA 0.723 53.016 52.037 0.427 0.000 0.804 186 A CB -0.049 19.243 19.000 0.488 0.000 0.823 186 A HN 0.296 nan 8.150 nan 0.000 0.482 187 V N -4.803 115.291 119.914 0.300 0.000 3.382 187 V HA 0.360 4.481 4.120 0.000 0.000 0.296 187 V C 0.050 176.342 176.094 0.330 0.000 1.529 187 V CA 0.127 62.586 62.300 0.264 0.000 1.048 187 V CB -0.063 31.762 31.823 0.004 0.000 0.878 187 V HN 0.126 nan 8.190 nan 0.000 0.442 188 S N 3.437 119.323 115.700 0.309 0.000 2.498 188 S HA 0.540 5.010 4.470 0.000 0.000 0.317 188 S C -1.716 173.006 174.600 0.203 0.000 1.090 188 S CA -0.735 57.640 58.200 0.292 0.000 1.089 188 S CB 1.999 65.402 63.200 0.339 0.000 0.997 188 S HN 0.332 nan 8.310 nan 0.000 0.470 189 P HA -0.074 nan 4.420 nan 0.000 0.221 189 P C -0.103 177.251 177.300 0.089 0.000 1.145 189 P CA 1.400 64.558 63.100 0.096 0.000 0.795 189 P CB -0.139 31.593 31.700 0.053 0.000 0.775 190 D N -3.197 117.263 120.400 0.100 0.000 2.768 190 D HA 0.049 4.689 4.640 0.000 0.000 0.327 190 D C 1.032 177.394 176.300 0.104 0.000 1.302 190 D CA -0.899 53.148 54.000 0.078 0.000 0.897 190 D CB 0.101 40.933 40.800 0.054 0.000 1.420 190 D HN -0.228 nan 8.370 nan 0.000 0.494 191 L N 0.198 121.458 121.223 0.063 0.000 1.990 191 L HA -0.227 4.113 4.340 0.000 0.000 0.213 191 L C 2.512 179.477 176.870 0.158 0.000 1.072 191 L CA 2.490 57.380 54.840 0.083 0.000 0.755 191 L CB -0.713 41.362 42.059 0.027 0.000 0.889 191 L HN 0.696 nan 8.230 nan 0.000 0.432 192 A N -1.060 121.818 122.820 0.097 0.000 1.884 192 A HA -0.327 3.994 4.320 0.000 0.000 0.219 192 A C 2.486 180.121 177.584 0.086 0.000 1.197 192 A CA 2.487 54.572 52.037 0.079 0.000 0.637 192 A CB -1.047 17.983 19.000 0.049 0.000 0.827 192 A HN 0.498 nan 8.150 nan 0.000 0.450 193 S N -1.905 113.857 115.700 0.103 0.000 2.382 193 S HA -0.162 4.308 4.470 0.000 0.000 0.228 193 S C 1.724 176.405 174.600 0.135 0.000 1.027 193 S CA 1.564 59.828 58.200 0.106 0.000 0.991 193 S CB -0.548 62.721 63.200 0.115 0.000 0.823 193 S HN 0.568 nan 8.310 nan 0.000 0.469 194 F N 2.162 122.132 119.950 0.033 0.000 2.134 194 F HA -0.072 4.456 4.527 0.001 0.000 0.299 194 F C 2.419 178.207 175.800 -0.019 0.000 1.097 194 F CA 2.100 60.113 58.000 0.023 0.000 1.264 194 F CB -0.666 38.351 39.000 0.029 0.000 1.001 194 F HN 0.262 nan 8.300 nan 0.000 0.479 195 Q N 0.725 120.571 119.800 0.076 0.000 2.046 195 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 195 Q C 2.330 178.234 176.000 -0.160 0.000 0.975 195 Q CA 1.844 57.627 55.803 -0.033 0.000 0.836 195 Q CB -0.284 28.483 28.738 0.048 0.000 0.896 195 Q HN 0.371 nan 8.270 nan 0.000 0.428 196 R N -0.395 120.000 120.500 -0.175 0.000 2.073 196 R HA -0.070 4.271 4.340 0.000 0.000 0.234 196 R C 2.297 178.154 176.300 -0.738 0.000 1.134 196 R CA 1.221 57.095 56.100 -0.377 0.000 0.952 196 R CB -0.678 29.454 30.300 -0.280 0.000 0.850 196 R HN 0.347 nan 8.270 nan 0.000 0.433 197 A N 1.423 123.947 122.820 -0.493 0.000 1.948 197 A HA -0.189 4.131 4.320 0.000 0.000 0.220 197 A C 2.106 179.500 177.584 -0.317 0.000 1.177 197 A CA 1.241 53.047 52.037 -0.385 0.000 0.636 197 A CB -0.479 18.374 19.000 -0.244 0.000 0.815 197 A HN 0.234 nan 8.150 nan 0.000 0.449 198 L N 0.116 121.124 121.223 -0.359 0.000 2.027 198 L HA -0.145 4.196 4.340 0.000 0.000 0.206 198 L C 1.649 178.459 176.870 -0.100 0.000 1.074 198 L CA 2.471 57.156 54.840 -0.258 0.000 0.745 198 L CB -0.704 41.171 42.059 -0.306 0.000 0.898 198 L HN 0.351 nan 8.230 nan 0.000 0.433 199 D N -1.255 119.071 120.400 -0.124 0.000 2.117 199 D HA -0.206 4.434 4.640 0.000 0.000 0.197 199 D C 2.012 178.352 176.300 0.066 0.000 0.987 199 D CA 1.722 55.705 54.000 -0.029 0.000 0.829 199 D CB -0.329 40.451 40.800 -0.032 0.000 0.961 199 D HN 0.595 nan 8.370 nan 0.000 0.460 200 H N 0.519 119.571 119.070 -0.031 0.000 2.319 200 H HA -0.084 4.472 4.556 0.001 0.000 0.299 200 H C 2.400 177.708 175.328 -0.033 0.000 1.092 200 H CA 1.163 57.193 56.048 -0.029 0.000 1.302 200 H CB -0.050 29.693 29.762 -0.032 0.000 1.373 200 H HN 0.259 nan 8.280 nan 0.000 0.497 201 I N -1.420 119.201 120.570 0.084 0.000 2.617 201 I HA -0.059 4.111 4.170 0.000 0.000 0.256 201 I C 1.761 177.905 176.117 0.045 0.000 1.167 201 I CA 1.039 62.360 61.300 0.034 0.000 1.469 201 I CB -0.192 37.801 38.000 -0.011 0.000 1.098 201 I HN -0.028 nan 8.210 nan 0.000 0.436 202 T N 1.344 115.936 114.554 0.064 0.000 2.929 202 T HA -0.135 4.216 4.350 0.000 0.000 0.271 202 T C 1.938 176.640 174.700 0.004 0.000 1.085 202 T CA 2.045 64.186 62.100 0.067 0.000 1.125 202 T CB -0.618 68.273 68.868 0.038 0.000 0.874 202 T HN 0.707 nan 8.240 nan 0.000 0.494 203 T N 0.626 115.188 114.554 0.012 0.000 3.051 203 T HA 0.088 4.438 4.350 0.000 0.000 0.269 203 T C 1.738 176.435 174.700 -0.005 0.000 1.127 203 T CA 0.589 62.687 62.100 -0.004 0.000 1.107 203 T CB -0.549 68.323 68.868 0.006 0.000 0.898 203 T HN 0.358 nan 8.240 nan 0.000 0.517 204 L N -0.508 120.718 121.223 0.005 0.000 2.509 204 L HA 0.396 4.736 4.340 0.000 0.000 0.222 204 L C 0.702 177.574 176.870 0.005 0.000 1.123 204 L CA -0.237 54.604 54.840 0.002 0.000 0.856 204 L CB -0.143 41.917 42.059 0.000 0.000 0.985 204 L HN 0.263 nan 8.230 nan 0.000 0.456 205 L N 1.107 122.336 121.223 0.010 0.000 2.276 205 L HA 0.268 4.608 4.340 0.000 0.000 0.286 205 L C 0.568 177.432 176.870 -0.009 0.000 1.061 205 L CA -0.085 54.764 54.840 0.016 0.000 0.807 205 L CB 0.740 42.833 42.059 0.057 0.000 1.177 205 L HN 0.044 nan 8.230 nan 0.000 0.429 206 R N 5.938 126.439 120.500 0.003 0.000 2.623 206 R HA 0.194 4.534 4.340 0.000 0.000 0.271 206 R C -2.255 174.027 176.300 -0.030 0.000 1.043 206 R CA -1.207 54.890 56.100 -0.005 0.000 1.083 206 R CB 0.428 30.740 30.300 0.020 0.000 0.974 206 R HN 0.474 nan 8.270 nan 0.000 0.436 207 P HA -0.015 nan 4.420 nan 0.000 0.264 207 P C 0.130 177.393 177.300 -0.062 0.000 1.183 207 P CA 1.240 64.301 63.100 -0.066 0.000 0.763 207 P CB 0.578 32.246 31.700 -0.053 0.000 0.807 208 G N 1.775 110.520 108.800 -0.093 0.000 2.179 208 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 208 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 208 G C 0.673 175.462 174.900 -0.185 0.000 0.977 208 G CA -0.105 44.929 45.100 -0.110 0.000 0.641 208 G HN 0.883 nan 8.290 nan 0.000 0.533 209 G N -0.989 107.733 108.800 -0.129 0.000 2.616 209 G HA2 0.532 4.493 3.960 0.000 0.000 0.268 209 G HA3 0.532 4.493 3.960 0.000 0.000 0.268 209 G C -0.354 174.430 174.900 -0.193 0.000 1.213 209 G CA -0.349 44.693 45.100 -0.098 0.000 0.926 209 G HN 0.429 nan 8.290 nan 0.000 0.523 210 H N -0.989 118.196 119.070 0.192 0.000 2.569 210 H HA 0.465 5.021 4.556 0.000 0.000 0.357 210 H C -0.996 174.422 175.328 0.150 0.000 1.153 210 H CA -0.510 55.677 56.048 0.230 0.000 1.193 210 H CB 2.250 32.180 29.762 0.279 0.000 1.602 210 H HN 0.323 nan 8.280 nan 0.000 0.523 211 L N 3.383 124.759 121.223 0.256 0.000 2.356 211 L HA 0.370 4.711 4.340 0.000 0.000 0.277 211 L C -1.468 175.394 176.870 -0.012 0.000 0.996 211 L CA -0.426 54.444 54.840 0.050 0.000 0.822 211 L CB 1.059 43.038 42.059 -0.134 0.000 1.256 211 L HN 0.464 nan 8.230 nan 0.000 0.413 212 L N 6.352 127.537 121.223 -0.063 0.000 2.301 212 L HA 0.470 4.810 4.340 0.000 0.000 0.278 212 L C -0.953 175.850 176.870 -0.112 0.000 1.022 212 L CA -0.576 54.191 54.840 -0.121 0.000 0.854 212 L CB 1.471 43.493 42.059 -0.061 0.000 1.226 212 L HN 0.525 nan 8.230 nan 0.000 0.429 213 L N 5.114 126.229 121.223 -0.181 0.000 2.313 213 L HA 0.621 4.962 4.340 0.000 0.000 0.283 213 L C -0.630 176.176 176.870 -0.106 0.000 1.013 213 L CA 0.037 54.824 54.840 -0.088 0.000 0.816 213 L CB 1.477 43.539 42.059 0.005 0.000 1.236 213 L HN 0.373 nan 8.230 nan 0.000 0.419 214 I N 4.349 124.768 120.570 -0.252 0.000 2.509 214 I HA 0.828 4.998 4.170 0.000 0.000 0.293 214 I C 0.287 175.733 176.117 -1.118 0.000 1.020 214 I CA -0.409 60.560 61.300 -0.552 0.000 1.088 214 I CB 2.003 39.819 38.000 -0.306 0.000 1.267 214 I HN 0.745 nan 8.210 nan 0.000 0.430 215 G N 3.252 111.009 108.800 -1.739 0.000 2.600 215 G HA2 0.699 4.660 3.960 0.000 0.000 0.293 215 G HA3 0.699 4.660 3.960 0.000 0.000 0.293 215 G C -1.857 172.702 174.900 -0.568 0.000 1.408 215 G CA -0.599 43.749 45.100 -1.254 0.000 0.782 215 G HN 0.726 nan 8.290 nan 0.000 0.482 216 A N -0.326 122.558 122.820 0.107 0.000 2.331 216 A HA 0.746 5.066 4.320 0.000 0.000 0.283 216 A C -0.235 177.509 177.584 0.266 0.000 1.142 216 A CA -0.327 51.866 52.037 0.260 0.000 0.812 216 A CB 0.428 19.581 19.000 0.256 0.000 1.074 216 A HN 0.618 nan 8.150 nan 0.000 0.497 217 L N 2.166 123.519 121.223 0.216 0.000 2.282 217 L HA 0.354 4.694 4.340 0.000 0.000 0.288 217 L C -0.017 176.895 176.870 0.070 0.000 1.033 217 L CA -0.478 54.465 54.840 0.171 0.000 0.807 217 L CB 1.095 43.253 42.059 0.165 0.000 1.209 217 L HN 0.835 nan 8.230 nan 0.000 0.423 218 E N 1.457 121.680 120.200 0.038 0.000 2.297 218 E HA -0.248 4.103 4.350 0.000 0.000 0.228 218 E C -0.252 176.352 176.600 0.007 0.000 1.213 218 E CA 0.825 57.233 56.400 0.012 0.000 0.712 218 E CB -1.017 28.684 29.700 0.001 0.000 1.202 218 E HN 0.739 nan 8.360 nan 0.000 0.376 219 E N -0.157 120.054 120.200 0.019 0.000 2.221 219 E HA 0.487 4.837 4.350 0.000 0.000 0.268 219 E C 0.581 177.198 176.600 0.029 0.000 0.933 219 E CA 0.212 56.601 56.400 -0.018 0.000 0.809 219 E CB 1.139 30.832 29.700 -0.012 0.000 1.190 219 E HN 0.058 nan 8.360 nan 0.000 0.406 220 S N 3.052 118.760 115.700 0.014 0.000 2.679 220 S HA 0.246 4.716 4.470 0.000 0.000 0.258 220 S C -0.302 174.473 174.600 0.292 0.000 1.068 220 S CA -0.726 57.571 58.200 0.161 0.000 1.115 220 S CB 0.157 63.491 63.200 0.224 0.000 1.078 220 S HN 0.617 nan 8.310 nan 0.000 0.603 221 W N 0.301 121.675 121.300 0.123 0.000 3.161 221 W HA 0.634 5.294 4.660 0.000 0.000 0.314 221 W C -2.308 174.323 176.519 0.187 0.000 1.245 221 W CA -1.543 55.862 57.345 0.101 0.000 1.191 221 W CB 0.065 29.536 29.460 0.018 0.000 1.392 221 W HN 0.183 nan 8.180 nan 0.000 0.568 222 Y N 0.293 120.741 120.300 0.247 0.000 2.592 222 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 222 Y C -1.784 174.283 175.900 0.279 0.000 1.136 222 Y CA -1.739 56.413 58.100 0.087 0.000 1.042 222 Y CB 1.061 39.514 38.460 -0.011 0.000 1.325 222 Y HN 0.407 nan 8.280 nan 0.000 0.457 223 L N 3.140 124.527 121.223 0.272 0.000 2.344 223 L HA 0.910 5.250 4.340 0.000 0.000 0.272 223 L C -0.087 176.852 176.870 0.115 0.000 1.035 223 L CA -1.165 53.744 54.840 0.115 0.000 0.807 223 L CB 1.984 44.139 42.059 0.159 0.000 1.237 223 L HN 0.956 nan 8.230 nan 0.000 0.442 224 A N 1.879 124.682 122.820 -0.027 0.000 3.409 224 A HA 0.640 4.960 4.320 0.000 0.000 0.282 224 A C 0.303 177.788 177.584 -0.163 0.000 1.064 224 A CA 0.139 52.103 52.037 -0.122 0.000 0.889 224 A CB 0.150 18.910 19.000 -0.400 0.000 1.251 224 A HN 1.019 nan 8.150 nan 0.000 0.538 225 G N 0.805 109.559 108.800 -0.077 0.000 2.509 225 G HA2 -0.249 3.712 3.960 0.000 0.000 0.256 225 G HA3 -0.249 3.712 3.960 0.000 0.000 0.256 225 G C 0.688 175.562 174.900 -0.043 0.000 1.152 225 G CA 0.318 45.385 45.100 -0.055 0.000 0.951 225 G HN 0.410 nan 8.290 nan 0.000 0.559 226 E N 1.398 121.577 120.200 -0.034 0.000 2.338 226 E HA 0.232 4.582 4.350 0.000 0.000 0.197 226 E C 1.687 178.263 176.600 -0.041 0.000 1.007 226 E CA 0.987 57.370 56.400 -0.028 0.000 0.849 226 E CB -0.354 29.339 29.700 -0.011 0.000 0.774 226 E HN 1.009 nan 8.360 nan 0.000 0.506 227 A N 1.758 124.546 122.820 -0.054 0.000 2.401 227 A HA 0.277 4.597 4.320 0.000 0.000 0.259 227 A C 0.354 177.864 177.584 -0.124 0.000 1.103 227 A CA -0.215 51.773 52.037 -0.080 0.000 0.789 227 A CB 0.493 19.456 19.000 -0.061 0.000 1.035 227 A HN -0.074 nan 8.150 nan 0.000 0.491 228 R N 3.521 123.935 120.500 -0.143 0.000 2.371 228 R HA 0.375 4.716 4.340 0.000 0.000 0.312 228 R C -1.638 174.539 176.300 -0.205 0.000 0.980 228 R CA -0.526 55.490 56.100 -0.141 0.000 0.867 228 R CB 0.626 30.857 30.300 -0.115 0.000 1.163 228 R HN 0.614 nan 8.270 nan 0.000 0.492 229 L N 3.263 124.282 121.223 -0.340 0.000 2.307 229 L HA 0.430 4.771 4.340 0.000 0.000 0.282 229 L C 0.737 177.558 176.870 -0.082 0.000 1.051 229 L CA -0.418 54.192 54.840 -0.382 0.000 0.804 229 L CB 1.387 42.966 42.059 -0.801 0.000 1.197 229 L HN 0.472 nan 8.230 nan 0.000 0.431 230 T N 2.404 116.967 114.554 0.016 0.000 2.909 230 T HA 0.600 4.950 4.350 0.000 0.000 0.289 230 T C 0.037 174.861 174.700 0.206 0.000 1.005 230 T CA -0.251 61.928 62.100 0.132 0.000 1.084 230 T CB 1.628 70.554 68.868 0.098 0.000 0.975 230 T HN 0.317 nan 8.240 nan 0.000 0.509 231 V N 2.597 122.648 119.914 0.228 0.000 2.789 231 V HA 0.453 4.573 4.120 0.000 0.000 0.311 231 V C -0.194 175.999 176.094 0.164 0.000 1.073 231 V CA -1.001 61.441 62.300 0.238 0.000 0.921 231 V CB 2.116 34.097 31.823 0.263 0.000 1.009 231 V HN 0.677 nan 8.190 nan 0.000 0.426 232 V N 6.347 126.346 119.914 0.142 0.000 2.427 232 V HA 0.431 4.552 4.120 0.000 0.000 0.268 232 V C -2.269 173.838 176.094 0.022 0.000 1.046 232 V CA -1.855 60.489 62.300 0.072 0.000 0.970 232 V CB 1.478 33.333 31.823 0.053 0.000 1.001 232 V HN 0.835 nan 8.190 nan 0.000 0.476 233 P HA 0.199 nan 4.420 nan 0.000 0.269 233 P C -0.702 176.562 177.300 -0.059 0.000 1.252 233 P CA 0.316 63.416 63.100 0.000 0.000 0.780 233 P CB 0.594 32.303 31.700 0.015 0.000 0.829 234 V N 1.280 121.142 119.914 -0.087 0.000 2.960 234 V HA 0.869 4.989 4.120 0.000 0.000 0.315 234 V C -0.014 176.012 176.094 -0.115 0.000 1.087 234 V CA -0.903 61.294 62.300 -0.171 0.000 0.982 234 V CB 2.055 33.654 31.823 -0.372 0.000 1.039 234 V HN 0.486 nan 8.190 nan 0.000 0.437 235 S N 0.760 116.376 115.700 -0.139 0.000 2.739 235 S HA 0.473 4.943 4.470 0.000 0.000 0.306 235 S C 0.799 175.306 174.600 -0.155 0.000 1.115 235 S CA 0.163 58.303 58.200 -0.100 0.000 0.985 235 S CB 1.657 64.814 63.200 -0.073 0.000 1.133 235 S HN 1.004 nan 8.310 nan 0.000 0.541 236 E N 0.590 120.727 120.200 -0.105 0.000 2.077 236 E HA -0.206 4.145 4.350 0.000 0.000 0.193 236 E C 1.583 178.101 176.600 -0.136 0.000 0.989 236 E CA 1.603 57.928 56.400 -0.126 0.000 0.800 236 E CB -0.209 29.470 29.700 -0.035 0.000 0.746 236 E HN 0.807 nan 8.360 nan 0.000 0.452 237 E N 0.369 120.513 120.200 -0.093 0.000 2.072 237 E HA -0.197 4.153 4.350 0.000 0.000 0.191 237 E C 2.091 178.635 176.600 -0.094 0.000 0.985 237 E CA 1.123 57.477 56.400 -0.077 0.000 0.801 237 E CB -0.091 29.578 29.700 -0.052 0.000 0.750 237 E HN 0.345 nan 8.360 nan 0.000 0.452 238 E N 0.500 120.631 120.200 -0.116 0.000 2.153 238 E HA -0.152 4.199 4.350 0.000 0.000 0.194 238 E C 2.104 178.619 176.600 -0.143 0.000 0.988 238 E CA 0.879 57.207 56.400 -0.121 0.000 0.811 238 E CB 0.136 29.746 29.700 -0.150 0.000 0.746 238 E HN 0.057 nan 8.360 nan 0.000 0.466 239 V N 0.806 120.577 119.914 -0.238 0.000 2.379 239 V HA -0.204 3.916 4.120 0.000 0.000 0.245 239 V C 2.367 178.365 176.094 -0.161 0.000 1.044 239 V CA 1.680 63.810 62.300 -0.283 0.000 1.036 239 V CB -0.407 30.991 31.823 -0.709 0.000 0.664 239 V HN 0.197 nan 8.190 nan 0.000 0.453 240 R N 0.404 120.815 120.500 -0.149 0.000 2.073 240 R HA -0.202 4.138 4.340 0.000 0.000 0.234 240 R C 2.255 178.528 176.300 -0.046 0.000 1.134 240 R CA 2.105 58.151 56.100 -0.091 0.000 0.952 240 R CB -0.213 30.043 30.300 -0.073 0.000 0.850 240 R HN 0.627 nan 8.270 nan 0.000 0.433 241 E N 0.016 120.194 120.200 -0.037 0.000 2.077 241 E HA -0.175 4.175 4.350 0.000 0.000 0.193 241 E C 1.987 178.597 176.600 0.017 0.000 0.989 241 E CA 1.173 57.567 56.400 -0.011 0.000 0.800 241 E CB -0.138 29.553 29.700 -0.014 0.000 0.746 241 E HN 0.486 nan 8.360 nan 0.000 0.452 242 A N 1.224 124.066 122.820 0.037 0.000 1.933 242 A HA -0.145 4.175 4.320 0.000 0.000 0.218 242 A C 2.195 179.823 177.584 0.074 0.000 1.175 242 A CA 0.986 53.075 52.037 0.087 0.000 0.628 242 A CB -0.569 18.563 19.000 0.220 0.000 0.814 242 A HN 0.119 nan 8.150 nan 0.000 0.444 243 L N -0.666 120.584 121.223 0.044 0.000 2.017 243 L HA -0.165 4.175 4.340 0.000 0.000 0.208 243 L C 2.573 179.541 176.870 0.164 0.000 1.073 243 L CA 1.188 56.066 54.840 0.064 0.000 0.745 243 L CB -0.605 41.412 42.059 -0.071 0.000 0.894 243 L HN 0.248 nan 8.230 nan 0.000 0.432 244 V N -0.100 119.860 119.914 0.076 0.000 2.287 244 V HA -0.316 3.804 4.120 0.000 0.000 0.248 244 V C 2.582 178.704 176.094 0.047 0.000 1.053 244 V CA 1.835 64.169 62.300 0.057 0.000 1.027 244 V CB -0.683 31.151 31.823 0.018 0.000 0.646 244 V HN 0.421 nan 8.190 nan 0.000 0.447 245 R N -0.068 120.457 120.500 0.041 0.000 2.159 245 R HA -0.132 4.208 4.340 0.000 0.000 0.237 245 R C 2.271 178.583 176.300 0.021 0.000 1.131 245 R CA 1.590 57.705 56.100 0.025 0.000 0.982 245 R CB -0.411 29.904 30.300 0.026 0.000 0.868 245 R HN 0.419 nan 8.270 nan 0.000 0.453 246 S N -0.799 114.938 115.700 0.061 0.000 2.603 246 S HA 0.095 4.566 4.470 0.000 0.000 0.220 246 S C 0.981 175.518 174.600 -0.105 0.000 0.967 246 S CA 0.702 58.922 58.200 0.032 0.000 0.920 246 S CB 0.840 64.148 63.200 0.180 0.000 0.773 246 S HN 0.675 nan 8.310 nan 0.000 0.529 247 G N 0.552 109.307 108.800 -0.074 0.000 2.140 247 G HA2 -0.231 3.729 3.960 0.000 0.000 0.211 247 G HA3 -0.231 3.729 3.960 0.000 0.000 0.211 247 G C -0.280 174.478 174.900 -0.237 0.000 1.013 247 G CA -0.422 44.584 45.100 -0.157 0.000 0.705 247 G HN 0.447 nan 8.290 nan 0.000 0.508 248 Y N -0.451 119.817 120.300 -0.053 0.000 2.488 248 Y HA 0.722 5.273 4.550 0.001 0.000 0.325 248 Y C 0.648 176.503 175.900 -0.075 0.000 1.204 248 Y CA -0.997 57.064 58.100 -0.065 0.000 1.229 248 Y CB 1.288 39.712 38.460 -0.061 0.000 1.274 248 Y HN -0.054 nan 8.280 nan 0.000 0.493 249 K N 2.028 122.488 120.400 0.100 0.000 2.367 249 K HA 0.339 4.659 4.320 0.000 0.000 0.263 249 K C -1.604 174.961 176.600 -0.059 0.000 1.000 249 K CA -0.502 55.778 56.287 -0.010 0.000 0.891 249 K CB 0.909 33.377 32.500 -0.053 0.000 1.117 249 K HN 0.525 nan 8.250 nan 0.000 0.443 250 V N 7.348 127.217 119.914 -0.074 0.000 2.390 250 V HA 0.079 4.199 4.120 0.000 0.000 0.260 250 V C 1.636 177.604 176.094 -0.210 0.000 1.043 250 V CA -0.075 62.147 62.300 -0.130 0.000 1.047 250 V CB 0.294 32.062 31.823 -0.091 0.000 1.066 250 V HN 0.573 nan 8.190 nan 0.000 0.481 251 R N 2.527 122.797 120.500 -0.384 0.000 2.093 251 R HA 0.118 4.459 4.340 0.000 0.000 0.224 251 R C 0.297 176.394 176.300 -0.338 0.000 1.101 251 R CA 0.606 56.354 56.100 -0.586 0.000 0.979 251 R CB 0.038 29.453 30.300 -1.475 0.000 0.877 251 R HN 0.779 nan 8.270 nan 0.000 0.441 252 D N -0.962 119.339 120.400 -0.165 0.000 2.886 252 D HA 0.316 4.957 4.640 0.000 0.000 0.216 252 D C -2.011 174.318 176.300 0.047 0.000 1.256 252 D CA -0.540 53.492 54.000 0.053 0.000 0.844 252 D CB 1.313 42.298 40.800 0.307 0.000 1.669 252 D HN -0.161 nan 8.370 nan 0.000 0.513 253 L N 3.369 124.649 121.223 0.095 0.000 2.504 253 L HA 0.571 4.911 4.340 0.000 0.000 0.265 253 L C -1.385 175.622 176.870 0.228 0.000 0.975 253 L CA -0.157 54.752 54.840 0.115 0.000 0.864 253 L CB 1.266 43.346 42.059 0.035 0.000 1.212 253 L HN 0.472 nan 8.230 nan 0.000 0.416 254 R N 2.475 123.210 120.500 0.391 0.000 2.787 254 R HA 0.862 5.203 4.340 0.000 0.000 0.271 254 R C -0.790 175.859 176.300 0.581 0.000 0.993 254 R CA -0.922 55.477 56.100 0.498 0.000 0.993 254 R CB 2.127 32.807 30.300 0.633 0.000 1.155 254 R HN 0.500 nan 8.270 nan 0.000 0.486 255 T N 1.320 116.136 114.554 0.437 0.000 2.861 255 T HA 0.296 4.646 4.350 0.000 0.000 0.287 255 T C -1.727 172.967 174.700 -0.010 0.000 1.003 255 T CA -0.542 61.695 62.100 0.228 0.000 0.977 255 T CB 0.899 69.841 68.868 0.123 0.000 0.996 255 T HN 0.422 nan 8.240 nan 0.000 0.448 256 Y N 3.758 123.732 120.300 -0.543 0.000 2.331 256 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 256 Y C -0.901 174.735 175.900 -0.440 0.000 0.960 256 Y CA -1.226 56.352 58.100 -0.871 0.000 1.130 256 Y CB 0.634 37.951 38.460 -1.904 0.000 1.164 256 Y HN 0.571 nan 8.280 nan 0.000 0.458 257 I N 7.405 127.474 120.570 -0.834 0.000 2.371 257 I HA 0.143 4.313 4.170 0.000 0.000 0.290 257 I C -0.074 175.582 176.117 -0.768 0.000 1.028 257 I CA -0.632 60.322 61.300 -0.578 0.000 1.345 257 I CB 1.066 38.844 38.000 -0.369 0.000 1.407 257 I HN 0.648 nan 8.210 nan 0.000 0.501 258 M N 10.162 129.530 119.600 -0.386 0.000 2.307 258 M HA 0.214 4.695 4.480 0.000 0.000 0.346 258 M C -2.287 173.897 176.300 -0.192 0.000 1.552 258 M CA -1.570 53.598 55.300 -0.219 0.000 1.116 258 M CB -0.162 32.386 32.600 -0.087 0.000 1.889 258 M HN 0.182 nan 8.290 nan 0.000 0.460 259 P HA 0.189 nan 4.420 nan 0.000 0.272 259 P C -0.166 177.114 177.300 -0.034 0.000 1.230 259 P CA -0.153 62.897 63.100 -0.085 0.000 0.788 259 P CB 0.490 32.178 31.700 -0.020 0.000 0.949 260 A N 1.427 124.237 122.820 -0.016 0.000 1.917 260 A HA -0.277 4.043 4.320 0.000 0.000 0.219 260 A C 2.123 179.721 177.584 0.023 0.000 1.182 260 A CA 1.773 53.809 52.037 -0.003 0.000 0.633 260 A CB -1.870 17.133 19.000 0.005 0.000 0.819 260 A HN 0.794 nan 8.150 nan 0.000 0.448 261 H N -0.349 118.698 119.070 -0.038 0.000 2.489 261 H HA 0.021 4.578 4.556 0.001 0.000 0.293 261 H C 1.194 176.498 175.328 -0.038 0.000 1.066 261 H CA 1.365 57.393 56.048 -0.033 0.000 1.305 261 H CB -0.027 29.719 29.762 -0.027 0.000 1.386 261 H HN 0.439 nan 8.280 nan 0.000 0.551 262 L N 0.893 122.039 121.223 -0.129 0.000 2.628 262 L HA 0.137 4.477 4.340 0.000 0.000 0.229 262 L C 0.191 176.968 176.870 -0.155 0.000 1.137 262 L CA 0.078 54.807 54.840 -0.185 0.000 0.909 262 L CB 0.311 42.328 42.059 -0.070 0.000 1.137 262 L HN 0.111 nan 8.230 nan 0.000 0.470 263 Q N 1.348 121.075 119.800 -0.122 0.000 2.456 263 Q HA 0.174 4.515 4.340 0.000 0.000 0.234 263 Q C 0.415 176.356 176.000 -0.098 0.000 1.061 263 Q CA -0.210 55.531 55.803 -0.103 0.000 0.896 263 Q CB 1.068 29.764 28.738 -0.069 0.000 1.233 263 Q HN 0.263 nan 8.270 nan 0.000 0.506 264 T N -2.226 112.262 114.554 -0.111 0.000 2.898 264 T HA 0.507 4.858 4.350 0.000 0.000 0.283 264 T C 0.922 175.603 174.700 -0.031 0.000 1.059 264 T CA -0.404 61.647 62.100 -0.082 0.000 0.958 264 T CB 0.892 69.697 68.868 -0.106 0.000 1.594 264 T HN 0.436 nan 8.240 nan 0.000 0.598 265 G N 0.245 109.052 108.800 0.011 0.000 3.702 265 G HA2 0.389 4.350 3.960 0.000 0.000 0.288 265 G HA3 0.389 4.350 3.960 0.000 0.000 0.288 265 G C 0.829 175.827 174.900 0.162 0.000 1.193 265 G CA 0.150 45.314 45.100 0.107 0.000 0.952 265 G HN 0.926 nan 8.290 nan 0.000 0.544 266 V N -2.338 117.603 119.914 0.045 0.000 3.660 266 V HA 0.371 4.491 4.120 0.000 0.000 0.276 266 V C 0.127 176.190 176.094 -0.052 0.000 1.317 266 V CA 0.601 62.939 62.300 0.063 0.000 1.097 266 V CB -0.294 31.507 31.823 -0.036 0.000 0.863 266 V HN 0.327 nan 8.190 nan 0.000 0.438 267 D N -0.613 119.536 120.400 -0.418 0.000 2.879 267 D HA 0.233 4.873 4.640 0.000 0.000 0.346 267 D C -0.967 174.694 176.300 -1.065 0.000 1.390 267 D CA 0.281 53.596 54.000 -1.141 0.000 0.838 267 D CB 0.027 40.508 40.800 -0.532 0.000 1.416 267 D HN 0.123 nan 8.370 nan 0.000 0.493 268 D N -0.259 119.512 120.400 -1.049 0.000 2.740 268 D HA 0.187 4.828 4.640 0.000 0.000 0.301 268 D C -0.218 175.905 176.300 -0.295 0.000 1.408 268 D CA -0.407 53.296 54.000 -0.495 0.000 0.808 268 D CB -0.091 40.520 40.800 -0.315 0.000 1.128 268 D HN 0.322 nan 8.370 nan 0.000 0.465 269 V N 1.119 120.867 119.914 -0.277 0.000 2.673 269 V HA 0.014 4.134 4.120 0.000 0.000 0.303 269 V C 0.968 177.003 176.094 -0.099 0.000 1.046 269 V CA 0.421 62.633 62.300 -0.147 0.000 1.126 269 V CB 1.079 32.827 31.823 -0.124 0.000 0.934 269 V HN 0.086 nan 8.190 nan 0.000 0.487 270 K N 4.682 125.047 120.400 -0.058 0.000 2.244 270 K HA 0.348 4.668 4.320 0.000 0.000 0.200 270 K C 0.569 177.132 176.600 -0.062 0.000 1.052 270 K CA 1.043 57.296 56.287 -0.056 0.000 0.980 270 K CB 0.628 33.105 32.500 -0.039 0.000 0.838 270 K HN 0.842 nan 8.250 nan 0.000 0.481 271 G N -0.074 108.714 108.800 -0.021 0.000 2.721 271 G HA2 0.506 4.466 3.960 0.000 0.000 0.296 271 G HA3 0.506 4.466 3.960 0.000 0.000 0.296 271 G C -1.626 173.315 174.900 0.069 0.000 1.383 271 G CA -0.463 44.625 45.100 -0.020 0.000 0.788 271 G HN -0.139 nan 8.290 nan 0.000 0.500 272 V N 0.342 120.294 119.914 0.063 0.000 2.760 272 V HA 0.680 4.800 4.120 0.000 0.000 0.309 272 V C -0.995 175.186 176.094 0.145 0.000 1.077 272 V CA -0.695 61.664 62.300 0.100 0.000 0.910 272 V CB 1.448 33.344 31.823 0.122 0.000 1.008 272 V HN 0.887 nan 8.190 nan 0.000 0.424 273 F N 3.437 123.508 119.950 0.202 0.000 2.492 273 F HA 0.895 5.422 4.527 0.000 0.000 0.327 273 F C -1.331 174.724 175.800 0.425 0.000 1.079 273 F CA -1.711 56.464 58.000 0.293 0.000 0.967 273 F CB 1.536 40.619 39.000 0.138 0.000 1.169 273 F HN 0.393 nan 8.300 nan 0.000 0.472 274 F N 2.927 123.214 119.950 0.562 0.000 2.507 274 F HA 0.827 5.355 4.527 0.000 0.000 0.328 274 F C -1.314 174.675 175.800 0.315 0.000 1.136 274 F CA -1.168 57.002 58.000 0.283 0.000 0.930 274 F CB 1.340 40.363 39.000 0.039 0.000 1.166 274 F HN 0.946 nan 8.300 nan 0.000 0.436 275 A N 5.379 127.850 122.820 -0.581 0.000 2.356 275 A HA 0.617 4.937 4.320 0.000 0.000 0.310 275 A C -2.374 174.811 177.584 -0.664 0.000 1.075 275 A CA -0.470 51.288 52.037 -0.465 0.000 0.746 275 A CB 0.712 19.642 19.000 -0.118 0.000 1.221 275 A HN 0.839 nan 8.150 nan 0.000 0.443 276 W N 3.435 124.369 121.300 -0.610 0.000 2.338 276 W HA 0.683 5.343 4.660 0.000 0.000 0.315 276 W C -0.637 175.768 176.519 -0.190 0.000 1.005 276 W CA -1.337 55.773 57.345 -0.391 0.000 1.380 276 W CB 0.759 30.071 29.460 -0.246 0.000 1.235 276 W HN 0.929 nan 8.180 nan 0.000 0.409 277 A N 4.896 127.721 122.820 0.008 0.000 2.350 277 A HA 0.683 5.003 4.320 0.000 0.000 0.324 277 A C -1.148 176.523 177.584 0.146 0.000 1.118 277 A CA -0.733 51.252 52.037 -0.088 0.000 0.783 277 A CB 1.680 20.492 19.000 -0.312 0.000 1.236 277 A HN 0.613 nan 8.150 nan 0.000 0.457 278 Q N 1.402 121.278 119.800 0.128 0.000 2.331 278 Q HA 0.387 4.728 4.340 0.000 0.000 0.267 278 Q C -0.603 175.463 176.000 0.111 0.000 1.006 278 Q CA -0.608 55.252 55.803 0.096 0.000 0.818 278 Q CB 1.132 29.842 28.738 -0.048 0.000 1.276 278 Q HN 0.680 nan 8.270 nan 0.000 0.450 279 K N 3.265 123.678 120.400 0.020 0.000 2.402 279 K HA 0.175 4.495 4.320 0.000 0.000 0.285 279 K C -0.782 175.718 176.600 -0.166 0.000 1.054 279 K CA -0.191 55.962 56.287 -0.224 0.000 1.001 279 K CB 0.704 33.039 32.500 -0.275 0.000 0.946 279 K HN 0.488 nan 8.250 nan 0.000 0.473 280 V N 0.000 119.816 119.914 -0.164 0.000 2.409 280 V HA 0.000 4.120 4.120 0.000 0.000 0.244 280 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 280 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556