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 2wb7_1_A DATA FIRST_RESID 147 DATA SEQUENCE NATINDDDID DVKKALDHAT QAAHKAAAEL TAKLRSDFVE YGNGGTAGQV DATA SEQUENCE LIHIYGPGLI YGFSAFPVQI RLEIPNQPVP FNKVHITEVT AYVIDENNRT DATA SEQUENCE YWTRVWNSST FRQGGYIADT LDLVTVXKAP DPLVYQIRDA IVTGQISREL DATA SEQUENCE YDKIWNTSTT HFEIRVIVKG YQEAWKTDSS VSNQSScPSD GHWYEDAcWV DATA SEQUENCE HDKDIDFTLK AETTTAWGHV TGTNDVATID GGXLGSLPIK FLQSLDLSGK DATA SEQUENCE WVLYQNKYAG ALSDFIIITA ASPVHVLNST AXYKFLITPN PGYFQPANPK DATA SEQUENCE ISDEYRFVTL RVIEGGRXEL ADTTTGHIGD LTEPTFFGLT AHYTDAPGTL DATA SEQUENCE DYHALGLVYA YVERDDGVKI PIWLAAEPXI SVLSNTYTVX KDQDVKNLID DATA SEQUENCE LYKKKDREKI NATTKAXINS LQEKIDEAEQ LLAKAKGXNN ENAIEYAQGA DATA SEQUENCE IDEYKAAIND LQKAAQQDDY QXFLNYLNAA KKHEXAGDYY VNAARKALNG DATA SEQUENCE DLEQAKIDAE KAKEYSNLAK EYEP 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 147 N HA 0.000 nan 4.740 nan 0.000 0.220 147 N C 0.000 175.496 175.510 -0.023 0.000 1.280 147 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 147 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 148 A N -0.749 122.040 122.820 -0.052 0.000 1.956 148 A HA 0.135 4.455 4.320 -0.000 0.000 0.212 148 A C 1.830 179.335 177.584 -0.131 0.000 1.188 148 A CA 1.717 53.704 52.037 -0.082 0.000 0.675 148 A CB -0.845 18.089 19.000 -0.110 0.000 0.845 148 A HN 0.741 nan 8.150 nan 0.000 0.455 149 T N -0.729 113.736 114.554 -0.149 0.000 2.894 149 T HA 0.068 4.418 4.350 -0.000 0.000 0.258 149 T C 1.726 176.348 174.700 -0.130 0.000 1.043 149 T CA 1.404 63.396 62.100 -0.180 0.000 1.141 149 T CB -0.296 68.447 68.868 -0.207 0.000 0.873 149 T HN 0.321 nan 8.240 nan 0.000 0.449 150 I N 0.535 121.050 120.570 -0.091 0.000 2.494 150 I HA 0.106 4.276 4.170 -0.000 0.000 0.250 150 I C 1.970 178.035 176.117 -0.087 0.000 1.112 150 I CA 0.748 62.000 61.300 -0.080 0.000 1.438 150 I CB -0.116 37.855 38.000 -0.049 0.000 1.111 150 I HN 0.161 nan 8.210 nan 0.000 0.431 151 N N 0.003 118.670 118.700 -0.054 0.000 2.388 151 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 151 N C -0.401 175.133 175.510 0.041 0.000 1.062 151 N CA 0.388 53.426 53.050 -0.021 0.000 0.895 151 N CB 0.230 38.724 38.487 0.012 0.000 1.018 151 N HN 0.092 nan 8.380 nan 0.000 0.456 152 D N 0.302 120.714 120.400 0.020 0.000 2.746 152 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 152 D C -0.609 175.756 176.300 0.108 0.000 1.129 152 D CA 0.413 54.462 54.000 0.082 0.000 0.691 152 D CB -0.972 39.958 40.800 0.217 0.000 1.077 152 D HN 0.382 nan 8.370 nan 0.000 0.432 153 D N 0.800 121.232 120.400 0.053 0.000 2.392 153 D HA -0.097 4.543 4.640 -0.000 0.000 0.228 153 D C 1.679 177.985 176.300 0.011 0.000 1.003 153 D CA 0.757 54.777 54.000 0.033 0.000 0.917 153 D CB 0.102 40.914 40.800 0.020 0.000 0.890 153 D HN 0.598 nan 8.370 nan 0.000 0.532 154 D N -0.108 120.297 120.400 0.009 0.000 2.350 154 D HA -0.055 4.585 4.640 -0.000 0.000 0.213 154 D C 0.970 177.249 176.300 -0.034 0.000 1.031 154 D CA -0.171 53.833 54.000 0.008 0.000 0.861 154 D CB 0.184 41.024 40.800 0.067 0.000 0.926 154 D HN 0.185 nan 8.370 nan 0.000 0.520 155 I N 1.954 122.495 120.570 -0.048 0.000 2.517 155 I HA -0.057 4.113 4.170 -0.000 0.000 0.285 155 I C 1.451 177.496 176.117 -0.121 0.000 1.106 155 I CA -0.139 61.085 61.300 -0.128 0.000 1.402 155 I CB 0.907 38.857 38.000 -0.084 0.000 1.399 155 I HN -0.170 nan 8.210 nan 0.000 0.535 156 D N 4.367 124.678 120.400 -0.149 0.000 2.182 156 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 156 D C 1.264 177.496 176.300 -0.115 0.000 0.986 156 D CA 1.393 55.323 54.000 -0.116 0.000 0.847 156 D CB 0.311 41.041 40.800 -0.116 0.000 0.942 156 D HN 0.574 nan 8.370 nan 0.000 0.467 157 D N 0.099 120.422 120.400 -0.128 0.000 2.144 157 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 157 D C 2.259 178.462 176.300 -0.162 0.000 0.984 157 D CA 0.420 54.337 54.000 -0.137 0.000 0.834 157 D CB -0.077 40.657 40.800 -0.111 0.000 0.955 157 D HN 0.166 nan 8.370 nan 0.000 0.465 158 V N 1.188 121.002 119.914 -0.167 0.000 2.427 158 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 158 V C 2.061 178.093 176.094 -0.103 0.000 1.051 158 V CA 1.350 63.549 62.300 -0.168 0.000 1.048 158 V CB -0.370 31.382 31.823 -0.120 0.000 0.666 158 V HN 0.165 nan 8.190 nan 0.000 0.456 159 K N -0.011 120.340 120.400 -0.082 0.000 2.555 159 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 159 K C 1.590 178.153 176.600 -0.061 0.000 1.032 159 K CA 0.585 56.837 56.287 -0.059 0.000 1.004 159 K CB -0.034 32.436 32.500 -0.051 0.000 0.804 159 K HN 0.447 nan 8.250 nan 0.000 0.496 160 K N 0.233 120.585 120.400 -0.079 0.000 2.355 160 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 160 K C 0.446 177.008 176.600 -0.063 0.000 1.039 160 K CA -0.240 56.004 56.287 -0.071 0.000 1.075 160 K CB 0.817 33.263 32.500 -0.090 0.000 0.870 160 K HN 0.034 nan 8.250 nan 0.000 0.540 161 A N 1.550 124.324 122.820 -0.077 0.000 2.567 161 A HA 0.196 4.516 4.320 -0.000 0.000 0.236 161 A C -0.158 177.411 177.584 -0.024 0.000 1.088 161 A CA 0.529 52.527 52.037 -0.065 0.000 0.776 161 A CB 0.119 19.067 19.000 -0.087 0.000 1.033 161 A HN 0.260 nan 8.150 nan 0.000 0.513 162 L N 0.208 121.435 121.223 0.007 0.000 2.505 162 L HA 0.266 4.606 4.340 -0.000 0.000 0.259 162 L C 0.011 176.903 176.870 0.037 0.000 0.952 162 L CA -0.798 54.062 54.840 0.034 0.000 0.840 162 L CB 2.185 44.285 42.059 0.068 0.000 1.358 162 L HN 0.864 nan 8.230 nan 0.000 0.409 163 D N -0.006 120.361 120.400 -0.054 0.000 2.144 163 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 163 D C 0.142 176.199 176.300 -0.404 0.000 0.984 163 D CA 1.523 55.363 54.000 -0.267 0.000 0.834 163 D CB 0.266 40.848 40.800 -0.364 0.000 0.955 163 D HN 0.382 nan 8.370 nan 0.000 0.465 164 H N -1.572 117.571 119.070 0.122 0.000 2.771 164 H HA 0.469 5.025 4.556 -0.000 0.000 0.361 164 H C 0.129 175.371 175.328 -0.143 0.000 1.108 164 H CA -0.531 55.516 56.048 -0.002 0.000 1.201 164 H CB 2.342 32.074 29.762 -0.050 0.000 1.681 164 H HN -0.087 nan 8.280 nan 0.000 0.534 165 A N 2.139 124.751 122.820 -0.346 0.000 2.147 165 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 165 A C 1.816 179.218 177.584 -0.304 0.000 1.160 165 A CA 0.896 52.683 52.037 -0.416 0.000 0.781 165 A CB -0.253 18.220 19.000 -0.878 0.000 0.842 165 A HN 0.681 nan 8.150 nan 0.000 0.475 166 T N 0.464 114.804 114.554 -0.358 0.000 2.555 166 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 166 T C 1.949 176.592 174.700 -0.096 0.000 1.083 166 T CA 1.676 63.586 62.100 -0.316 0.000 1.179 166 T CB -0.351 68.327 68.868 -0.316 0.000 0.863 166 T HN 0.349 nan 8.240 nan 0.000 0.412 167 Q N 0.894 120.704 119.800 0.016 0.000 2.124 167 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 167 Q C 2.663 178.709 176.000 0.078 0.000 0.977 167 Q CA 1.620 57.493 55.803 0.118 0.000 0.850 167 Q CB -1.026 27.766 28.738 0.089 0.000 0.901 167 Q HN 0.634 nan 8.270 nan 0.000 0.429 168 A N 0.770 123.603 122.820 0.022 0.000 1.902 168 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 168 A C 2.311 179.908 177.584 0.022 0.000 1.181 168 A CA 1.885 53.934 52.037 0.020 0.000 0.623 168 A CB -0.737 18.266 19.000 0.005 0.000 0.818 168 A HN 0.357 nan 8.150 nan 0.000 0.443 169 A N -0.467 122.348 122.820 -0.009 0.000 1.865 169 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 169 A C 1.925 179.513 177.584 0.006 0.000 1.191 169 A CA 1.973 54.007 52.037 -0.006 0.000 0.623 169 A CB -1.107 17.914 19.000 0.034 0.000 0.826 169 A HN 0.741 nan 8.150 nan 0.000 0.444 170 H N -0.550 118.576 119.070 0.092 0.000 2.319 170 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 170 H C 2.190 177.535 175.328 0.029 0.000 1.092 170 H CA 1.441 57.520 56.048 0.051 0.000 1.302 170 H CB 0.078 29.877 29.762 0.062 0.000 1.373 170 H HN 0.240 nan 8.280 nan 0.000 0.497 171 K N 0.648 121.140 120.400 0.154 0.000 2.020 171 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 171 K C 2.434 179.069 176.600 0.059 0.000 1.050 171 K CA 1.206 57.543 56.287 0.083 0.000 0.929 171 K CB -0.603 31.932 32.500 0.059 0.000 0.714 171 K HN 0.316 nan 8.250 nan 0.000 0.443 172 A N 1.236 124.089 122.820 0.054 0.000 1.883 172 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 172 A C 2.429 180.038 177.584 0.041 0.000 1.186 172 A CA 2.319 54.383 52.037 0.044 0.000 0.624 172 A CB -0.702 18.328 19.000 0.050 0.000 0.822 172 A HN 0.352 nan 8.150 nan 0.000 0.444 173 A N 0.017 122.868 122.820 0.052 0.000 1.859 173 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 173 A C 2.582 180.179 177.584 0.022 0.000 1.198 173 A CA 2.727 54.788 52.037 0.040 0.000 0.629 173 A CB -1.331 17.709 19.000 0.067 0.000 0.830 173 A HN 1.219 nan 8.150 nan 0.000 0.446 174 A N -0.459 122.383 122.820 0.037 0.000 1.873 174 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 174 A C 2.100 179.686 177.584 0.003 0.000 1.193 174 A CA 2.170 54.218 52.037 0.020 0.000 0.629 174 A CB -0.748 18.269 19.000 0.028 0.000 0.826 174 A HN 0.730 nan 8.150 nan 0.000 0.447 175 E N -0.828 119.377 120.200 0.008 0.000 2.085 175 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 175 E C 1.918 178.506 176.600 -0.020 0.000 0.994 175 E CA 1.479 57.878 56.400 -0.002 0.000 0.801 175 E CB -0.212 29.491 29.700 0.005 0.000 0.743 175 E HN 0.419 nan 8.360 nan 0.000 0.453 176 L N 0.843 122.049 121.223 -0.028 0.000 2.056 176 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 176 L C 2.399 179.208 176.870 -0.102 0.000 1.078 176 L CA 1.920 56.719 54.840 -0.068 0.000 0.749 176 L CB -0.736 41.274 42.059 -0.082 0.000 0.901 176 L HN 0.124 nan 8.230 nan 0.000 0.433 177 T N -0.392 114.114 114.554 -0.081 0.000 2.684 177 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 177 T C 1.906 176.567 174.700 -0.066 0.000 1.036 177 T CA 1.390 63.438 62.100 -0.085 0.000 1.148 177 T CB -0.458 68.382 68.868 -0.047 0.000 0.863 177 T HN 0.517 nan 8.240 nan 0.000 0.436 178 A N 1.797 124.592 122.820 -0.042 0.000 1.892 178 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 178 A C 2.198 179.759 177.584 -0.039 0.000 1.188 178 A CA 1.826 53.844 52.037 -0.031 0.000 0.631 178 A CB -0.540 18.447 19.000 -0.020 0.000 0.822 178 A HN 0.475 nan 8.150 nan 0.000 0.447 179 K N -0.741 119.630 120.400 -0.048 0.000 2.281 179 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 179 K C 1.130 177.692 176.600 -0.063 0.000 1.046 179 K CA 1.147 57.404 56.287 -0.050 0.000 0.938 179 K CB -0.280 32.187 32.500 -0.054 0.000 0.737 179 K HN 0.523 nan 8.250 nan 0.000 0.458 180 L N -0.039 121.129 121.223 -0.092 0.000 2.693 180 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 180 L C 0.770 177.600 176.870 -0.067 0.000 1.127 180 L CA -0.368 54.402 54.840 -0.117 0.000 0.914 180 L CB 0.149 42.071 42.059 -0.228 0.000 1.193 180 L HN 0.021 nan 8.230 nan 0.000 0.502 181 R N 0.755 121.235 120.500 -0.035 0.000 2.489 181 R HA 0.170 4.510 4.340 -0.000 0.000 0.287 181 R C -0.150 176.147 176.300 -0.006 0.000 1.053 181 R CA 0.266 56.365 56.100 -0.002 0.000 1.036 181 R CB 0.859 31.151 30.300 -0.014 0.000 0.966 181 R HN -0.017 nan 8.270 nan 0.000 0.432 182 S N 1.652 117.343 115.700 -0.014 0.000 2.648 182 S HA 0.365 4.835 4.470 -0.000 0.000 0.305 182 S C -1.179 173.322 174.600 -0.166 0.000 1.094 182 S CA -0.838 57.314 58.200 -0.079 0.000 0.983 182 S CB 1.474 64.627 63.200 -0.079 0.000 1.101 182 S HN 0.548 nan 8.310 nan 0.000 0.514 183 D N 0.569 120.880 120.400 -0.149 0.000 2.299 183 D HA 0.440 5.080 4.640 -0.000 0.000 0.243 183 D C -0.930 175.258 176.300 -0.186 0.000 0.982 183 D CA -0.284 53.632 54.000 -0.140 0.000 0.924 183 D CB 0.887 41.666 40.800 -0.036 0.000 1.238 183 D HN 0.288 nan 8.370 nan 0.000 0.484 184 F N 0.492 120.407 119.950 -0.058 0.000 2.429 184 F HA 0.295 4.822 4.527 -0.000 0.000 0.348 184 F C 0.626 176.432 175.800 0.010 0.000 1.109 184 F CA -0.048 57.918 58.000 -0.057 0.000 1.232 184 F CB 0.842 39.778 39.000 -0.107 0.000 1.157 184 F HN -0.138 nan 8.300 nan 0.000 0.564 185 V N 2.508 122.602 119.914 0.300 0.000 2.925 185 V HA 0.206 4.326 4.120 -0.000 0.000 0.311 185 V C -0.332 175.990 176.094 0.380 0.000 1.104 185 V CA -1.276 61.191 62.300 0.277 0.000 0.954 185 V CB 2.003 33.934 31.823 0.180 0.000 1.022 185 V HN 0.636 nan 8.190 nan 0.000 0.427 186 E N 1.409 121.815 120.200 0.343 0.000 2.376 186 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 186 E C -0.564 176.180 176.600 0.240 0.000 1.009 186 E CA 0.115 56.576 56.400 0.101 0.000 0.902 186 E CB 0.560 30.262 29.700 0.002 0.000 0.972 186 E HN 0.622 nan 8.360 nan 0.000 0.439 187 Y N 1.990 122.219 120.300 -0.118 0.000 2.509 187 Y HA 0.273 4.823 4.550 -0.000 0.000 0.270 187 Y C 1.012 176.870 175.900 -0.069 0.000 1.103 187 Y CA 0.683 58.758 58.100 -0.042 0.000 1.278 187 Y CB 1.047 39.496 38.460 -0.018 0.000 1.087 187 Y HN 0.650 nan 8.280 nan 0.000 0.542 188 G N -0.176 108.642 108.800 0.030 0.000 2.320 188 G HA2 0.327 4.287 3.960 -0.000 0.000 0.297 188 G HA3 0.327 4.287 3.960 -0.000 0.000 0.297 188 G C -1.828 173.002 174.900 -0.117 0.000 1.344 188 G CA -0.797 44.280 45.100 -0.038 0.000 0.851 188 G HN 0.245 nan 8.290 nan 0.000 0.567 189 N N -1.544 117.071 118.700 -0.141 0.000 2.732 189 N HA 0.717 5.457 4.740 -0.000 0.000 0.259 189 N C 0.232 175.614 175.510 -0.213 0.000 1.402 189 N CA -0.206 52.679 53.050 -0.274 0.000 0.829 189 N CB 0.985 39.196 38.487 -0.460 0.000 1.495 189 N HN 1.081 nan 8.380 nan 0.000 0.511 190 G N -1.437 107.210 108.800 -0.255 0.000 2.634 190 G HA2 0.453 4.413 3.960 -0.000 0.000 0.255 190 G HA3 0.453 4.413 3.960 -0.000 0.000 0.255 190 G C 0.440 175.255 174.900 -0.141 0.000 1.205 190 G CA -0.392 44.611 45.100 -0.160 0.000 0.884 190 G HN 0.713 nan 8.290 nan 0.000 0.549 191 G N -0.984 107.763 108.800 -0.088 0.000 2.368 191 G HA2 0.300 4.260 3.960 -0.000 0.000 0.233 191 G HA3 0.300 4.260 3.960 -0.000 0.000 0.233 191 G C 1.146 175.995 174.900 -0.084 0.000 1.267 191 G CA 0.541 45.599 45.100 -0.069 0.000 0.873 191 G HN 1.069 nan 8.290 nan 0.000 0.539 192 T N -1.281 113.233 114.554 -0.066 0.000 3.439 192 T HA 0.500 4.851 4.350 -0.000 0.000 0.251 192 T C 0.791 175.462 174.700 -0.050 0.000 1.108 192 T CA 0.366 62.431 62.100 -0.058 0.000 0.982 192 T CB -0.060 68.789 68.868 -0.032 0.000 1.024 192 T HN 0.884 nan 8.240 nan 0.000 0.573 193 A N -0.004 122.783 122.820 -0.054 0.000 2.346 193 A HA 0.973 5.293 4.320 -0.000 0.000 0.313 193 A C 0.528 178.067 177.584 -0.075 0.000 1.140 193 A CA -0.403 51.603 52.037 -0.052 0.000 0.826 193 A CB 1.043 20.022 19.000 -0.035 0.000 1.332 193 A HN 1.423 nan 8.150 nan 0.000 0.457 194 G N -0.879 107.869 108.800 -0.087 0.000 2.576 194 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 194 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 194 G C -0.297 174.479 174.900 -0.206 0.000 1.242 194 G CA -0.102 44.916 45.100 -0.137 0.000 0.819 194 G HN 0.824 nan 8.290 nan 0.000 0.655 195 Q N -1.411 118.188 119.800 -0.336 0.000 2.561 195 Q HA 0.278 4.618 4.340 -0.000 0.000 0.217 195 Q C 0.925 176.685 176.000 -0.401 0.000 0.980 195 Q CA 1.398 56.959 55.803 -0.404 0.000 0.927 195 Q CB 0.166 28.514 28.738 -0.651 0.000 0.980 195 Q HN 0.820 nan 8.270 nan 0.000 0.525 196 V N 0.345 120.050 119.914 -0.348 0.000 2.817 196 V HA 0.217 4.337 4.120 -0.000 0.000 0.303 196 V C -1.055 174.934 176.094 -0.175 0.000 1.151 196 V CA -0.920 61.228 62.300 -0.253 0.000 0.929 196 V CB 2.207 33.870 31.823 -0.267 0.000 1.030 196 V HN -0.006 nan 8.190 nan 0.000 0.427 197 L N 5.066 126.213 121.223 -0.127 0.000 2.292 197 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 197 L C -0.266 176.528 176.870 -0.126 0.000 1.065 197 L CA -0.005 54.767 54.840 -0.113 0.000 0.806 197 L CB 1.382 43.426 42.059 -0.023 0.000 1.175 197 L HN 0.545 nan 8.230 nan 0.000 0.431 198 I N 3.635 124.063 120.570 -0.237 0.000 2.406 198 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 198 I C -0.343 175.517 176.117 -0.428 0.000 0.999 198 I CA -0.625 60.545 61.300 -0.216 0.000 1.124 198 I CB 1.535 39.443 38.000 -0.155 0.000 1.289 198 I HN 0.452 nan 8.210 nan 0.000 0.441 199 H N 6.657 125.658 119.070 -0.115 0.000 2.538 199 H HA 0.580 5.136 4.556 0.000 0.000 0.353 199 H C -0.809 174.322 175.328 -0.328 0.000 1.109 199 H CA -0.585 55.318 56.048 -0.241 0.000 1.192 199 H CB 2.956 32.594 29.762 -0.208 0.000 1.555 199 H HN 0.407 nan 8.280 nan 0.000 0.518 200 I N 3.466 123.819 120.570 -0.362 0.000 2.404 200 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 200 I C -0.979 174.816 176.117 -0.537 0.000 0.992 200 I CA -0.676 60.452 61.300 -0.287 0.000 1.149 200 I CB 1.121 39.070 38.000 -0.085 0.000 1.315 200 I HN 0.381 nan 8.210 nan 0.000 0.446 201 Y N 3.457 123.679 120.300 -0.130 0.000 2.462 201 Y HA 0.798 5.348 4.550 0.000 0.000 0.346 201 Y C 0.492 176.178 175.900 -0.356 0.000 0.976 201 Y CA -0.775 57.194 58.100 -0.218 0.000 1.044 201 Y CB 2.348 40.674 38.460 -0.223 0.000 1.230 201 Y HN 0.615 nan 8.280 nan 0.000 0.455 202 G N 1.333 109.822 108.800 -0.519 0.000 2.727 202 G HA2 0.648 4.608 3.960 -0.000 0.000 0.289 202 G HA3 0.648 4.608 3.960 -0.000 0.000 0.289 202 G C -3.337 171.445 174.900 -0.197 0.000 1.418 202 G CA -2.182 42.647 45.100 -0.450 0.000 0.818 202 G HN 0.222 nan 8.290 nan 0.000 0.486 203 P HA 0.151 nan 4.420 nan 0.000 0.269 203 P C 0.973 178.208 177.300 -0.108 0.000 1.217 203 P CA 0.429 63.338 63.100 -0.318 0.000 0.783 203 P CB 0.906 32.464 31.700 -0.237 0.000 0.898 204 G N 0.926 109.674 108.800 -0.086 0.000 2.430 204 G HA2 0.024 3.984 3.960 -0.000 0.000 0.216 204 G HA3 0.024 3.984 3.960 -0.000 0.000 0.216 204 G C -0.109 174.832 174.900 0.068 0.000 1.146 204 G CA 0.515 45.622 45.100 0.012 0.000 0.793 204 G HN 0.437 nan 8.290 nan 0.000 0.537 205 L N 0.761 122.003 121.223 0.032 0.000 2.356 205 L HA 0.635 4.975 4.340 -0.000 0.000 0.277 205 L C -1.172 175.739 176.870 0.068 0.000 0.996 205 L CA -0.729 54.142 54.840 0.051 0.000 0.822 205 L CB 1.876 43.957 42.059 0.037 0.000 1.256 205 L HN -0.037 nan 8.230 nan 0.000 0.413 206 I N 4.964 125.565 120.570 0.051 0.000 2.389 206 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 206 I C -1.223 174.905 176.117 0.018 0.000 0.999 206 I CA -0.780 60.552 61.300 0.054 0.000 1.129 206 I CB 1.554 39.554 38.000 -0.000 0.000 1.288 206 I HN 0.575 nan 8.210 nan 0.000 0.444 207 Y N 6.242 126.469 120.300 -0.122 0.000 2.336 207 Y HA 0.506 5.056 4.550 0.000 0.000 0.335 207 Y C 1.178 176.971 175.900 -0.178 0.000 1.046 207 Y CA 0.951 58.960 58.100 -0.153 0.000 1.198 207 Y CB 0.927 39.265 38.460 -0.203 0.000 1.182 207 Y HN 0.875 nan 8.280 nan 0.000 0.502 208 G N 4.860 113.274 108.800 -0.642 0.000 2.651 208 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.315 208 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.315 208 G C -0.031 174.577 174.900 -0.487 0.000 1.258 208 G CA 0.810 45.542 45.100 -0.614 0.000 1.002 208 G HN 0.695 nan 8.290 nan 0.000 0.551 209 F N 3.066 122.929 119.950 -0.144 0.000 2.986 209 F HA 0.504 5.031 4.527 -0.000 0.000 0.297 209 F C 1.185 176.918 175.800 -0.112 0.000 1.210 209 F CA 0.161 58.093 58.000 -0.112 0.000 1.346 209 F CB 0.499 39.412 39.000 -0.146 0.000 1.007 209 F HN 0.306 nan 8.300 nan 0.000 0.512 210 S N 0.474 116.219 115.700 0.074 0.000 2.617 210 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 210 S C 0.405 175.149 174.600 0.239 0.000 1.292 210 S CA -0.840 57.420 58.200 0.099 0.000 1.010 210 S CB 1.420 64.643 63.200 0.039 0.000 0.944 210 S HN 0.331 nan 8.310 nan 0.000 0.536 211 A N 1.220 124.170 122.820 0.218 0.000 2.286 211 A HA 0.797 5.117 4.320 -0.000 0.000 0.286 211 A C -0.452 177.370 177.584 0.395 0.000 1.097 211 A CA -0.608 51.526 52.037 0.162 0.000 0.821 211 A CB -0.131 18.935 19.000 0.111 0.000 1.076 211 A HN 0.815 nan 8.150 nan 0.000 0.490 212 F N -1.173 118.944 119.950 0.279 0.000 2.654 212 F HA 0.723 5.250 4.527 -0.000 0.000 0.308 212 F C -3.161 172.740 175.800 0.169 0.000 1.108 212 F CA -3.024 55.070 58.000 0.157 0.000 0.957 212 F CB 1.212 40.295 39.000 0.138 0.000 1.309 212 F HN 0.279 nan 8.300 nan 0.000 0.446 213 P HA 0.337 nan 4.420 nan 0.000 0.280 213 P C -1.005 176.519 177.300 0.373 0.000 1.244 213 P CA -0.337 62.941 63.100 0.296 0.000 0.784 213 P CB 1.853 33.729 31.700 0.293 0.000 0.913 214 V N 4.226 124.297 119.914 0.260 0.000 2.448 214 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 214 V C 0.191 176.352 176.094 0.111 0.000 1.025 214 V CA -0.483 61.946 62.300 0.215 0.000 0.859 214 V CB 1.467 33.422 31.823 0.220 0.000 0.988 214 V HN 0.488 nan 8.190 nan 0.000 0.431 215 Q N 3.803 123.600 119.800 -0.004 0.000 2.271 215 Q HA 0.660 5.000 4.340 -0.000 0.000 0.258 215 Q C -1.174 174.856 176.000 0.051 0.000 0.936 215 Q CA -0.448 55.315 55.803 -0.065 0.000 0.909 215 Q CB 2.359 30.899 28.738 -0.330 0.000 1.253 215 Q HN 0.653 nan 8.270 nan 0.000 0.440 216 I N 2.574 123.149 120.570 0.007 0.000 2.389 216 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 216 I C -0.330 175.776 176.117 -0.018 0.000 0.999 216 I CA -0.536 60.763 61.300 -0.002 0.000 1.129 216 I CB 1.503 39.462 38.000 -0.067 0.000 1.288 216 I HN 0.331 nan 8.210 nan 0.000 0.444 217 R N 7.579 128.126 120.500 0.078 0.000 2.310 217 R HA 0.607 4.947 4.340 -0.000 0.000 0.324 217 R C -1.615 174.699 176.300 0.024 0.000 0.955 217 R CA -0.594 55.539 56.100 0.056 0.000 0.830 217 R CB 0.982 31.381 30.300 0.166 0.000 1.154 217 R HN 0.658 nan 8.270 nan 0.000 0.458 218 L N 4.715 125.894 121.223 -0.073 0.000 2.265 218 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 218 L C -0.322 176.476 176.870 -0.119 0.000 1.033 218 L CA -0.631 54.141 54.840 -0.112 0.000 0.814 218 L CB 1.723 43.659 42.059 -0.204 0.000 1.203 218 L HN 0.573 nan 8.230 nan 0.000 0.423 219 E N 4.547 124.702 120.200 -0.074 0.000 2.146 219 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 219 E C -0.699 175.828 176.600 -0.122 0.000 0.989 219 E CA -0.646 55.703 56.400 -0.084 0.000 0.799 219 E CB 1.699 31.382 29.700 -0.029 0.000 1.088 219 E HN 0.343 nan 8.360 nan 0.000 0.397 220 I N 4.993 125.479 120.570 -0.139 0.000 2.308 220 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 220 I C -2.118 173.943 176.117 -0.094 0.000 1.078 220 I CA -3.018 58.207 61.300 -0.126 0.000 1.292 220 I CB -0.526 37.409 38.000 -0.108 0.000 1.423 220 I HN 0.243 nan 8.210 nan 0.000 0.493 221 P HA 0.106 nan 4.420 nan 0.000 0.274 221 P C 0.051 177.308 177.300 -0.071 0.000 1.231 221 P CA -0.461 62.595 63.100 -0.072 0.000 0.790 221 P CB 0.724 32.383 31.700 -0.068 0.000 0.951 222 N N 1.529 120.189 118.700 -0.067 0.000 2.344 222 N HA -0.023 4.717 4.740 -0.000 0.000 0.236 222 N C -0.114 175.356 175.510 -0.068 0.000 1.279 222 N CA 0.486 53.491 53.050 -0.075 0.000 0.882 222 N CB 0.115 38.558 38.487 -0.072 0.000 1.110 222 N HN 0.350 nan 8.380 nan 0.000 0.436 223 Q N 0.822 120.573 119.800 -0.082 0.000 2.348 223 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 223 Q C -1.561 174.401 176.000 -0.062 0.000 1.067 223 Q CA -1.454 54.313 55.803 -0.060 0.000 0.839 223 Q CB 1.467 30.172 28.738 -0.055 0.000 1.354 223 Q HN 0.355 nan 8.270 nan 0.000 0.447 224 P HA -0.111 nan 4.420 nan 0.000 0.216 224 P C -0.597 176.674 177.300 -0.048 0.000 1.153 224 P CA 0.939 64.036 63.100 -0.005 0.000 0.858 224 P CB 0.260 31.988 31.700 0.047 0.000 0.789 225 V N 0.740 120.621 119.914 -0.056 0.000 2.328 225 V HA 0.168 4.288 4.120 -0.000 0.000 0.278 225 V C -1.519 174.409 176.094 -0.278 0.000 1.021 225 V CA -1.474 60.732 62.300 -0.156 0.000 0.838 225 V CB 1.122 32.952 31.823 0.011 0.000 0.999 225 V HN -0.044 nan 8.190 nan 0.000 0.447 226 P HA -0.144 nan 4.420 nan 0.000 0.219 226 P C 0.782 177.480 177.300 -1.003 0.000 1.145 226 P CA 1.708 64.262 63.100 -0.910 0.000 0.813 226 P CB -0.008 30.770 31.700 -1.535 0.000 0.771 227 F N -2.630 116.902 119.950 -0.696 0.000 2.704 227 F HA 0.195 4.722 4.527 0.000 0.000 0.304 227 F C 1.005 176.477 175.800 -0.547 0.000 1.094 227 F CA -0.377 57.103 58.000 -0.866 0.000 1.275 227 F CB -1.391 36.625 39.000 -1.639 0.000 1.073 227 F HN -0.178 nan 8.300 nan 0.000 0.586 228 N N 2.008 120.663 118.700 -0.074 0.000 3.105 228 N HA -0.010 4.730 4.740 -0.000 0.000 0.309 228 N C -0.190 175.388 175.510 0.113 0.000 1.291 228 N CA -0.068 53.078 53.050 0.159 0.000 1.153 228 N CB -0.072 38.512 38.487 0.162 0.000 1.447 228 N HN 0.204 nan 8.380 nan 0.000 0.555 229 K N 0.541 120.996 120.400 0.092 0.000 2.448 229 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 229 K C -0.158 176.515 176.600 0.122 0.000 1.009 229 K CA -0.043 56.259 56.287 0.026 0.000 0.995 229 K CB 1.151 33.605 32.500 -0.075 0.000 0.917 229 K HN -0.050 nan 8.250 nan 0.000 0.481 230 V N 4.819 124.761 119.914 0.047 0.000 2.406 230 V HA 0.061 4.181 4.120 -0.000 0.000 0.272 230 V C 0.113 176.223 176.094 0.026 0.000 1.043 230 V CA -0.422 61.940 62.300 0.105 0.000 0.915 230 V CB 0.481 32.330 31.823 0.042 0.000 0.988 230 V HN 0.662 nan 8.190 nan 0.000 0.466 231 H N 5.312 124.314 119.070 -0.113 0.000 2.467 231 H HA 0.503 5.059 4.556 0.000 0.000 0.326 231 H C -0.547 174.697 175.328 -0.139 0.000 1.094 231 H CA -0.463 55.443 56.048 -0.237 0.000 1.253 231 H CB 2.036 31.332 29.762 -0.776 0.000 1.439 231 H HN 0.474 nan 8.280 nan 0.000 0.479 232 I N 2.695 123.261 120.570 -0.007 0.000 2.330 232 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 232 I C 0.841 176.917 176.117 -0.069 0.000 1.001 232 I CA -0.222 60.960 61.300 -0.197 0.000 1.193 232 I CB 1.717 39.286 38.000 -0.718 0.000 1.345 232 I HN 0.594 nan 8.210 nan 0.000 0.461 233 T N 3.165 117.718 114.554 -0.002 0.000 3.040 233 T HA 0.074 4.424 4.350 -0.000 0.000 0.252 233 T C 0.454 175.292 174.700 0.230 0.000 1.064 233 T CA 0.363 62.547 62.100 0.139 0.000 1.110 233 T CB 0.190 69.112 68.868 0.090 0.000 0.921 233 T HN 0.667 nan 8.240 nan 0.000 0.480 234 E N 0.854 121.172 120.200 0.196 0.000 2.506 234 E HA 0.354 4.704 4.350 -0.000 0.000 0.308 234 E C -2.083 174.680 176.600 0.272 0.000 0.931 234 E CA -0.271 56.301 56.400 0.287 0.000 0.800 234 E CB 1.648 31.465 29.700 0.196 0.000 1.292 234 E HN -0.059 nan 8.360 nan 0.000 0.401 235 V N 2.952 123.131 119.914 0.442 0.000 2.483 235 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 235 V C -0.145 176.264 176.094 0.525 0.000 1.035 235 V CA -0.377 62.168 62.300 0.409 0.000 0.896 235 V CB 1.918 33.959 31.823 0.363 0.000 0.986 235 V HN 0.719 nan 8.190 nan 0.000 0.447 236 T N 3.671 118.457 114.554 0.387 0.000 2.879 236 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 236 T C -0.428 174.448 174.700 0.293 0.000 0.993 236 T CA -0.259 62.047 62.100 0.343 0.000 0.975 236 T CB 1.569 70.610 68.868 0.287 0.000 0.981 236 T HN 0.991 nan 8.240 nan 0.000 0.439 237 A N 3.378 126.383 122.820 0.308 0.000 2.413 237 A HA 1.015 5.335 4.320 -0.000 0.000 0.307 237 A C -1.507 176.214 177.584 0.229 0.000 1.087 237 A CA -0.872 51.267 52.037 0.170 0.000 0.750 237 A CB 1.208 20.380 19.000 0.286 0.000 1.296 237 A HN 0.965 nan 8.150 nan 0.000 0.423 238 Y N -1.982 118.457 120.300 0.231 0.000 2.713 238 Y HA 0.650 5.200 4.550 -0.000 0.000 0.335 238 Y C -1.244 174.837 175.900 0.302 0.000 1.222 238 Y CA -1.418 56.828 58.100 0.244 0.000 1.061 238 Y CB 0.666 39.240 38.460 0.190 0.000 1.314 238 Y HN 0.457 nan 8.280 nan 0.000 0.453 239 V N 3.327 123.611 119.914 0.616 0.000 2.481 239 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 239 V C -0.362 176.139 176.094 0.679 0.000 1.042 239 V CA -0.668 61.987 62.300 0.592 0.000 0.928 239 V CB 1.537 33.639 31.823 0.466 0.000 0.986 239 V HN 0.732 nan 8.190 nan 0.000 0.462 240 I N 4.098 125.034 120.570 0.609 0.000 2.498 240 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 240 I C -0.661 175.745 176.117 0.480 0.000 1.032 240 I CA -0.595 61.023 61.300 0.529 0.000 1.073 240 I CB 1.920 40.201 38.000 0.468 0.000 1.251 240 I HN 0.833 nan 8.210 nan 0.000 0.426 241 D N 5.197 125.878 120.400 0.468 0.000 2.466 241 D HA 0.071 4.711 4.640 -0.000 0.000 0.262 241 D C 0.507 176.964 176.300 0.262 0.000 1.177 241 D CA -0.431 53.799 54.000 0.384 0.000 1.035 241 D CB 0.525 41.571 40.800 0.410 0.000 1.105 241 D HN 0.650 nan 8.370 nan 0.000 0.551 242 E N -0.867 119.458 120.200 0.208 0.000 2.505 242 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 242 E C -0.319 176.352 176.600 0.118 0.000 1.111 242 E CA 0.065 56.555 56.400 0.150 0.000 0.887 242 E CB -0.570 29.202 29.700 0.121 0.000 0.913 242 E HN 0.292 nan 8.360 nan 0.000 0.517 243 N N 1.152 119.927 118.700 0.126 0.000 2.365 243 N HA 0.066 4.806 4.740 -0.000 0.000 0.257 243 N C -0.805 174.751 175.510 0.076 0.000 1.287 243 N CA -0.126 52.975 53.050 0.086 0.000 0.882 243 N CB 0.471 38.999 38.487 0.069 0.000 1.250 243 N HN 0.172 nan 8.380 nan 0.000 0.507 244 N N 0.761 119.525 118.700 0.105 0.000 2.708 244 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 244 N C -0.244 175.289 175.510 0.038 0.000 1.097 244 N CA 0.536 53.640 53.050 0.090 0.000 0.710 244 N CB -0.780 37.744 38.487 0.061 0.000 1.032 244 N HN 0.361 nan 8.380 nan 0.000 0.551 245 R N 0.902 121.432 120.500 0.049 0.000 2.368 245 R HA 0.458 4.798 4.340 -0.000 0.000 0.302 245 R C -0.138 176.112 176.300 -0.084 0.000 1.002 245 R CA -0.143 55.904 56.100 -0.089 0.000 0.929 245 R CB 0.774 30.987 30.300 -0.145 0.000 1.073 245 R HN 0.208 nan 8.270 nan 0.000 0.464 246 T N 0.650 115.030 114.554 -0.290 0.000 2.856 246 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 246 T C -1.073 173.430 174.700 -0.329 0.000 1.008 246 T CA -0.687 61.325 62.100 -0.146 0.000 0.997 246 T CB 1.033 69.679 68.868 -0.370 0.000 0.992 246 T HN 0.374 nan 8.240 nan 0.000 0.454 247 Y N -0.224 120.030 120.300 -0.077 0.000 2.499 247 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 247 Y C -0.014 175.812 175.900 -0.123 0.000 0.987 247 Y CA -2.382 55.496 58.100 -0.370 0.000 1.044 247 Y CB 1.236 39.328 38.460 -0.613 0.000 1.245 247 Y HN 1.015 nan 8.280 nan 0.000 0.461 248 W N -0.382 121.051 121.300 0.221 0.000 3.160 248 W HA -0.268 4.392 4.660 0.000 0.000 0.299 248 W C 0.095 176.688 176.519 0.123 0.000 1.141 248 W CA 0.234 57.663 57.345 0.140 0.000 0.612 248 W CB -2.087 27.442 29.460 0.114 0.000 2.186 248 W HN 0.505 nan 8.180 nan 0.000 1.364 249 T N 1.766 116.490 114.554 0.284 0.000 2.781 249 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 249 T C 0.592 175.385 174.700 0.154 0.000 1.022 249 T CA 0.156 62.412 62.100 0.259 0.000 1.144 249 T CB 0.521 69.465 68.868 0.126 0.000 1.039 249 T HN 0.084 nan 8.240 nan 0.000 0.494 250 R N 2.167 122.725 120.500 0.096 0.000 2.599 250 R HA 0.606 4.946 4.340 -0.000 0.000 0.295 250 R C -1.546 174.629 176.300 -0.209 0.000 0.963 250 R CA -0.770 55.237 56.100 -0.155 0.000 0.883 250 R CB 1.746 31.853 30.300 -0.321 0.000 1.171 250 R HN 0.490 nan 8.270 nan 0.000 0.450 251 V N 4.886 124.627 119.914 -0.288 0.000 2.531 251 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 251 V C -0.639 175.330 176.094 -0.209 0.000 1.034 251 V CA -0.865 61.364 62.300 -0.119 0.000 0.865 251 V CB 2.080 33.914 31.823 0.019 0.000 0.995 251 V HN 0.584 nan 8.190 nan 0.000 0.424 252 W N 5.142 126.511 121.300 0.114 0.000 2.316 252 W HA 0.381 5.041 4.660 -0.000 0.000 0.308 252 W C 0.146 176.747 176.519 0.137 0.000 1.106 252 W CA -0.669 56.718 57.345 0.070 0.000 1.262 252 W CB 1.647 31.142 29.460 0.058 0.000 1.233 252 W HN 0.746 nan 8.180 nan 0.000 0.447 253 N N -0.108 118.733 118.700 0.235 0.000 2.458 253 N HA 0.090 4.830 4.740 -0.000 0.000 0.271 253 N C 1.070 176.726 175.510 0.244 0.000 1.210 253 N CA -0.189 52.995 53.050 0.223 0.000 0.978 253 N CB 0.260 38.826 38.487 0.132 0.000 1.206 253 N HN 0.258 nan 8.380 nan 0.000 0.536 254 S N -0.343 115.517 115.700 0.266 0.000 2.407 254 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 254 S C 1.625 176.359 174.600 0.223 0.000 1.036 254 S CA 1.443 59.835 58.200 0.320 0.000 1.013 254 S CB -1.091 62.251 63.200 0.237 0.000 0.820 254 S HN 0.551 nan 8.310 nan 0.000 0.476 255 S N 1.555 117.330 115.700 0.124 0.000 2.407 255 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 255 S C 1.924 176.523 174.600 -0.001 0.000 1.036 255 S CA 1.788 60.027 58.200 0.064 0.000 1.013 255 S CB -1.011 62.214 63.200 0.043 0.000 0.820 255 S HN 0.801 nan 8.310 nan 0.000 0.476 256 T N 1.026 115.510 114.554 -0.118 0.000 2.915 256 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 256 T C 0.397 174.833 174.700 -0.439 0.000 1.071 256 T CA 0.777 62.656 62.100 -0.369 0.000 1.132 256 T CB -0.171 68.277 68.868 -0.700 0.000 0.878 256 T HN 0.262 nan 8.240 nan 0.000 0.479 257 F N 0.421 120.455 119.950 0.141 0.000 2.497 257 F HA 0.509 5.036 4.527 0.000 0.000 0.331 257 F C 0.606 176.470 175.800 0.107 0.000 1.060 257 F CA -1.707 56.403 58.000 0.183 0.000 0.989 257 F CB 0.847 39.993 39.000 0.243 0.000 1.245 257 F HN -0.326 nan 8.300 nan 0.000 0.486 258 R N 1.716 122.370 120.500 0.257 0.000 2.480 258 R HA -0.032 4.308 4.340 -0.000 0.000 0.303 258 R C 1.127 177.357 176.300 -0.116 0.000 0.985 258 R CA -0.082 55.960 56.100 -0.097 0.000 1.051 258 R CB 0.493 30.472 30.300 -0.535 0.000 0.935 258 R HN 0.669 nan 8.270 nan 0.000 0.410 259 Q N 3.289 123.075 119.800 -0.023 0.000 2.096 259 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 259 Q C 1.679 177.701 176.000 0.037 0.000 0.993 259 Q CA 2.134 57.967 55.803 0.050 0.000 0.862 259 Q CB -0.317 28.455 28.738 0.057 0.000 0.915 259 Q HN 0.926 nan 8.270 nan 0.000 0.416 260 G N 0.063 108.801 108.800 -0.105 0.000 2.848 260 G HA2 0.263 4.223 3.960 -0.000 0.000 0.208 260 G HA3 0.263 4.223 3.960 -0.000 0.000 0.208 260 G C 0.683 175.303 174.900 -0.467 0.000 1.152 260 G CA 0.545 45.568 45.100 -0.129 0.000 0.789 260 G HN 0.632 nan 8.290 nan 0.000 0.531 261 G N -1.081 107.223 108.800 -0.827 0.000 2.741 261 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.222 261 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.222 261 G C -0.773 173.612 174.900 -0.857 0.000 1.364 261 G CA -0.448 43.971 45.100 -1.134 0.000 0.866 261 G HN 0.459 nan 8.290 nan 0.000 0.555 262 Y N -1.262 118.853 120.300 -0.308 0.000 2.477 262 Y HA 0.770 5.320 4.550 -0.000 0.000 0.347 262 Y C 0.471 176.264 175.900 -0.177 0.000 0.981 262 Y CA -0.677 57.303 58.100 -0.199 0.000 1.033 262 Y CB 2.267 40.628 38.460 -0.165 0.000 1.245 262 Y HN 0.790 nan 8.280 nan 0.000 0.455 263 I N 1.448 122.006 120.570 -0.021 0.000 2.802 263 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 263 I C -0.657 175.417 176.117 -0.071 0.000 1.176 263 I CA -0.771 60.484 61.300 -0.074 0.000 1.025 263 I CB 1.775 39.679 38.000 -0.160 0.000 1.243 263 I HN 0.811 nan 8.210 nan 0.000 0.424 264 A N 4.355 127.128 122.820 -0.079 0.000 1.897 264 A HA -0.152 4.168 4.320 -0.000 0.000 0.251 264 A C -0.541 177.007 177.584 -0.061 0.000 1.288 264 A CA 1.505 53.496 52.037 -0.076 0.000 0.747 264 A CB -1.407 17.539 19.000 -0.089 0.000 1.182 264 A HN 0.801 nan 8.150 nan 0.000 0.292 265 D N -0.806 119.558 120.400 -0.060 0.000 2.639 265 D HA 0.786 5.426 4.640 -0.000 0.000 0.271 265 D C -0.716 175.523 176.300 -0.101 0.000 1.254 265 D CA 0.355 54.321 54.000 -0.057 0.000 0.810 265 D CB 1.841 42.644 40.800 0.005 0.000 1.351 265 D HN 0.298 nan 8.370 nan 0.000 0.427 266 T N 0.954 115.443 114.554 -0.108 0.000 2.921 266 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 266 T C -0.720 173.888 174.700 -0.154 0.000 1.013 266 T CA -0.507 61.516 62.100 -0.128 0.000 0.990 266 T CB 0.801 69.610 68.868 -0.098 0.000 1.023 266 T HN 0.144 nan 8.240 nan 0.000 0.447 267 L N 2.895 124.005 121.223 -0.189 0.000 2.362 267 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 267 L C -0.806 175.973 176.870 -0.152 0.000 0.998 267 L CA -1.039 53.686 54.840 -0.192 0.000 0.820 267 L CB 1.877 43.760 42.059 -0.293 0.000 1.270 267 L HN 0.502 nan 8.230 nan 0.000 0.415 268 D N 4.331 124.649 120.400 -0.136 0.000 2.381 268 D HA 0.528 5.168 4.640 -0.000 0.000 0.235 268 D C -0.536 175.663 176.300 -0.169 0.000 1.068 268 D CA -0.089 53.826 54.000 -0.141 0.000 0.832 268 D CB 2.221 42.941 40.800 -0.133 0.000 1.101 268 D HN 0.232 nan 8.370 nan 0.000 0.515 269 L N 1.751 122.841 121.223 -0.223 0.000 2.317 269 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 269 L C -0.325 176.474 176.870 -0.117 0.000 1.024 269 L CA -0.998 53.649 54.840 -0.321 0.000 0.810 269 L CB 1.914 43.509 42.059 -0.774 0.000 1.240 269 L HN -0.033 nan 8.230 nan 0.000 0.427 270 V N 1.868 121.809 119.914 0.045 0.000 2.540 270 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 270 V C -0.087 176.189 176.094 0.303 0.000 1.035 270 V CA -0.310 62.068 62.300 0.130 0.000 0.873 270 V CB 1.978 33.840 31.823 0.066 0.000 0.992 270 V HN 0.851 nan 8.190 nan 0.000 0.428 271 T N 3.127 117.843 114.554 0.270 0.000 2.778 271 T HA 0.791 5.141 4.350 -0.000 0.000 0.293 271 T C -1.037 173.741 174.700 0.131 0.000 1.144 271 T CA -0.227 62.011 62.100 0.231 0.000 1.010 271 T CB 2.014 71.066 68.868 0.306 0.000 1.325 271 T HN 0.349 nan 8.240 nan 0.000 0.515 275 A N 3.742 126.413 122.820 -0.248 0.000 2.346 275 A HA 0.468 4.788 4.320 -0.000 0.000 0.255 275 A C -2.346 175.095 177.584 -0.237 0.000 1.113 275 A CA -0.773 50.946 52.037 -0.530 0.000 0.798 275 A CB -0.545 18.118 19.000 -0.563 0.000 1.073 275 A HN 0.459 nan 8.150 nan 0.000 0.502 276 P HA 0.167 nan 4.420 nan 0.000 0.266 276 P C -0.990 176.359 177.300 0.082 0.000 1.195 276 P CA 0.427 63.392 63.100 -0.224 0.000 0.768 276 P CB 0.401 32.037 31.700 -0.107 0.000 0.838 277 D N 3.271 123.707 120.400 0.061 0.000 2.346 277 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 277 D C -1.863 174.357 176.300 -0.134 0.000 1.276 277 D CA -1.980 52.002 54.000 -0.030 0.000 0.941 277 D CB 0.927 41.751 40.800 0.040 0.000 1.199 277 D HN 0.048 nan 8.370 nan 0.000 0.537 278 P HA 0.025 nan 4.420 nan 0.000 0.217 278 P C 1.601 178.760 177.300 -0.235 0.000 1.151 278 P CA 0.489 63.506 63.100 -0.138 0.000 0.828 278 P CB 0.613 32.261 31.700 -0.087 0.000 0.788 279 L N -1.115 119.881 121.223 -0.378 0.000 2.418 279 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 279 L C 2.413 178.885 176.870 -0.663 0.000 1.125 279 L CA 0.353 54.875 54.840 -0.530 0.000 0.835 279 L CB -0.676 40.954 42.059 -0.716 0.000 0.953 279 L HN -0.125 nan 8.230 nan 0.000 0.454 280 V N -0.075 119.520 119.914 -0.533 0.000 2.317 280 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 280 V C 2.306 178.206 176.094 -0.323 0.000 1.065 280 V CA 2.148 64.183 62.300 -0.442 0.000 1.049 280 V CB -0.337 31.376 31.823 -0.183 0.000 0.651 280 V HN 0.373 nan 8.190 nan 0.000 0.450 281 Y N 0.505 120.725 120.300 -0.134 0.000 2.365 281 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 281 Y C 2.643 178.406 175.900 -0.228 0.000 1.119 281 Y CA 1.059 59.075 58.100 -0.140 0.000 1.203 281 Y CB -0.756 37.661 38.460 -0.072 0.000 1.026 281 Y HN 0.383 nan 8.280 nan 0.000 0.549 282 Q N -0.445 119.276 119.800 -0.132 0.000 2.119 282 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 282 Q C 1.906 177.734 176.000 -0.287 0.000 0.972 282 Q CA 1.204 56.887 55.803 -0.200 0.000 0.847 282 Q CB -0.093 28.504 28.738 -0.236 0.000 0.903 282 Q HN 0.400 nan 8.270 nan 0.000 0.433 283 I N 0.755 121.068 120.570 -0.428 0.000 2.286 283 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 283 I C 2.459 178.392 176.117 -0.307 0.000 1.104 283 I CA 1.168 62.202 61.300 -0.443 0.000 1.397 283 I CB -0.965 36.611 38.000 -0.708 0.000 1.072 283 I HN 0.251 nan 8.210 nan 0.000 0.417 284 R N 1.089 121.383 120.500 -0.344 0.000 2.091 284 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 284 R C 1.817 177.910 176.300 -0.345 0.000 1.136 284 R CA 1.996 57.767 56.100 -0.549 0.000 0.959 284 R CB -0.080 29.706 30.300 -0.857 0.000 0.856 284 R HN 0.341 nan 8.270 nan 0.000 0.437 285 D N 0.266 120.524 120.400 -0.237 0.000 2.084 285 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 285 D C 1.813 178.015 176.300 -0.163 0.000 0.990 285 D CA 1.523 55.419 54.000 -0.174 0.000 0.826 285 D CB -0.522 40.198 40.800 -0.133 0.000 0.971 285 D HN 0.329 nan 8.370 nan 0.000 0.453 286 A N 1.006 123.722 122.820 -0.173 0.000 1.903 286 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 286 A C 2.422 179.915 177.584 -0.152 0.000 1.191 286 A CA 1.458 53.404 52.037 -0.152 0.000 0.638 286 A CB -0.981 17.916 19.000 -0.173 0.000 0.823 286 A HN 0.238 nan 8.150 nan 0.000 0.451 287 I N -0.829 119.631 120.570 -0.183 0.000 2.226 287 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 287 I C 2.339 178.344 176.117 -0.186 0.000 1.100 287 I CA 1.133 62.319 61.300 -0.190 0.000 1.374 287 I CB -0.198 37.684 38.000 -0.197 0.000 1.057 287 I HN 0.191 nan 8.210 nan 0.000 0.413 288 V N 0.403 120.212 119.914 -0.175 0.000 2.283 288 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 288 V C 2.626 178.655 176.094 -0.109 0.000 1.039 288 V CA 2.439 64.653 62.300 -0.142 0.000 1.016 288 V CB -0.917 30.831 31.823 -0.125 0.000 0.650 288 V HN 0.615 nan 8.190 nan 0.000 0.449 289 T N -2.697 111.798 114.554 -0.099 0.000 3.014 289 T HA 0.207 4.557 4.350 -0.000 0.000 0.263 289 T C 1.686 176.347 174.700 -0.066 0.000 1.078 289 T CA 1.369 63.425 62.100 -0.074 0.000 1.135 289 T CB 0.473 69.300 68.868 -0.069 0.000 0.895 289 T HN 1.017 nan 8.240 nan 0.000 0.480 290 G N 1.248 110.001 108.800 -0.078 0.000 2.205 290 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 290 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 290 G C -0.007 174.865 174.900 -0.045 0.000 0.980 290 G CA 0.155 45.220 45.100 -0.059 0.000 0.632 290 G HN 0.706 nan 8.290 nan 0.000 0.533 291 Q N 0.268 120.037 119.800 -0.051 0.000 2.300 291 Q HA 0.549 4.889 4.340 -0.000 0.000 0.262 291 Q C 0.017 175.988 176.000 -0.049 0.000 1.109 291 Q CA 0.443 56.220 55.803 -0.044 0.000 0.905 291 Q CB 0.515 29.225 28.738 -0.046 0.000 1.280 291 Q HN 0.561 nan 8.270 nan 0.000 0.426 292 I N 2.082 122.631 120.570 -0.034 0.000 2.439 292 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 292 I C 0.044 176.152 176.117 -0.015 0.000 1.023 292 I CA -0.613 60.673 61.300 -0.023 0.000 1.100 292 I CB 1.603 39.605 38.000 0.003 0.000 1.238 292 I HN 0.524 nan 8.210 nan 0.000 0.445 293 S N 4.467 120.157 115.700 -0.015 0.000 2.693 293 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 293 S C 0.945 175.552 174.600 0.012 0.000 1.192 293 S CA -0.668 57.522 58.200 -0.017 0.000 0.994 293 S CB 1.935 65.123 63.200 -0.021 0.000 1.012 293 S HN 0.672 nan 8.310 nan 0.000 0.550 294 R N 0.589 121.080 120.500 -0.015 0.000 2.152 294 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 294 R C 1.557 177.910 176.300 0.089 0.000 1.117 294 R CA 1.623 57.729 56.100 0.010 0.000 0.981 294 R CB -0.904 29.370 30.300 -0.043 0.000 0.870 294 R HN 0.798 nan 8.270 nan 0.000 0.451 295 E N 0.096 120.319 120.200 0.038 0.000 2.007 295 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 295 E C 1.728 178.336 176.600 0.012 0.000 0.999 295 E CA 1.387 57.801 56.400 0.024 0.000 0.811 295 E CB -0.611 29.085 29.700 -0.005 0.000 0.762 295 E HN 0.225 nan 8.360 nan 0.000 0.450 296 L N 0.119 121.333 121.223 -0.015 0.000 2.043 296 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 296 L C 2.239 179.056 176.870 -0.088 0.000 1.075 296 L CA 1.847 56.641 54.840 -0.078 0.000 0.752 296 L CB -0.819 41.183 42.059 -0.094 0.000 0.891 296 L HN 0.286 nan 8.230 nan 0.000 0.432 297 Y N 0.371 120.608 120.300 -0.105 0.000 2.128 297 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 297 Y C 2.253 178.130 175.900 -0.038 0.000 1.154 297 Y CA 2.185 60.240 58.100 -0.074 0.000 1.149 297 Y CB -0.335 38.128 38.460 0.004 0.000 0.976 297 Y HN 0.332 nan 8.280 nan 0.000 0.505 298 D N 0.260 120.771 120.400 0.184 0.000 2.117 298 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 298 D C 2.021 178.311 176.300 -0.016 0.000 0.987 298 D CA 1.390 55.489 54.000 0.164 0.000 0.829 298 D CB -0.340 40.566 40.800 0.178 0.000 0.961 298 D HN 0.382 nan 8.370 nan 0.000 0.460 299 K N 0.585 120.935 120.400 -0.083 0.000 2.103 299 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 299 K C 2.255 178.725 176.600 -0.217 0.000 1.048 299 K CA 0.649 56.867 56.287 -0.116 0.000 0.930 299 K CB -0.126 32.297 32.500 -0.128 0.000 0.716 299 K HN 0.084 nan 8.250 nan 0.000 0.444 300 I N -0.390 119.908 120.570 -0.453 0.000 2.151 300 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 300 I C 1.530 177.331 176.117 -0.527 0.000 1.080 300 I CA 1.643 62.537 61.300 -0.678 0.000 1.339 300 I CB -0.262 37.010 38.000 -1.213 0.000 1.039 300 I HN 0.345 nan 8.210 nan 0.000 0.409 301 W N 0.221 121.494 121.300 -0.046 0.000 3.139 301 W HA 0.073 4.733 4.660 -0.000 0.000 0.260 301 W C 1.748 178.293 176.519 0.043 0.000 1.312 301 W CA -0.076 57.273 57.345 0.007 0.000 1.606 301 W CB -0.463 28.967 29.460 -0.050 0.000 1.118 301 W HN 0.099 nan 8.180 nan 0.000 0.675 302 N N -1.270 117.527 118.700 0.161 0.000 2.227 302 N HA 0.032 4.772 4.740 -0.000 0.000 0.196 302 N C 0.172 175.744 175.510 0.103 0.000 1.142 302 N CA 0.066 53.194 53.050 0.130 0.000 0.887 302 N CB 0.353 38.901 38.487 0.102 0.000 1.022 302 N HN -0.229 nan 8.380 nan 0.000 0.500 303 T N 0.674 115.294 114.554 0.110 0.000 2.884 303 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 303 T C 0.223 175.063 174.700 0.233 0.000 0.998 303 T CA 0.066 62.252 62.100 0.144 0.000 1.124 303 T CB 1.258 70.200 68.868 0.122 0.000 0.931 303 T HN -0.088 nan 8.240 nan 0.000 0.531 304 S N 1.591 117.400 115.700 0.183 0.000 2.690 304 S HA 0.552 5.022 4.470 -0.000 0.000 0.291 304 S C 0.526 175.213 174.600 0.144 0.000 1.138 304 S CA -1.060 57.201 58.200 0.101 0.000 1.013 304 S CB 1.134 64.333 63.200 -0.002 0.000 1.053 304 S HN 0.873 nan 8.310 nan 0.000 0.539 305 T N 0.580 115.054 114.554 -0.133 0.000 2.901 305 T HA 0.321 4.671 4.350 -0.000 0.000 0.301 305 T C 0.148 174.837 174.700 -0.018 0.000 1.012 305 T CA -0.550 61.423 62.100 -0.212 0.000 1.135 305 T CB 0.080 68.729 68.868 -0.364 0.000 0.936 305 T HN 0.410 nan 8.240 nan 0.000 0.539 306 T N 2.729 117.351 114.554 0.113 0.000 2.904 306 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 306 T C 0.279 175.076 174.700 0.162 0.000 1.018 306 T CA -0.410 61.735 62.100 0.075 0.000 1.075 306 T CB 0.136 69.088 68.868 0.140 0.000 0.986 306 T HN 0.667 nan 8.240 nan 0.000 0.523 307 H N 1.309 120.309 119.070 -0.117 0.000 2.683 307 H HA 0.465 5.021 4.556 -0.000 0.000 0.339 307 H C -0.203 175.226 175.328 0.168 0.000 1.081 307 H CA -0.524 55.329 56.048 -0.325 0.000 1.432 307 H CB 0.385 29.725 29.762 -0.703 0.000 1.462 307 H HN 0.602 nan 8.280 nan 0.000 0.557 308 F N -0.199 119.927 119.950 0.293 0.000 2.741 308 F HA 0.549 5.076 4.527 -0.000 0.000 0.313 308 F C -1.668 174.359 175.800 0.377 0.000 1.153 308 F CA -1.098 57.089 58.000 0.311 0.000 0.931 308 F CB 1.612 40.774 39.000 0.270 0.000 1.335 308 F HN 0.286 nan 8.300 nan 0.000 0.460 309 E N 1.428 121.821 120.200 0.322 0.000 2.408 309 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 309 E C -1.352 175.487 176.600 0.399 0.000 0.935 309 E CA -0.633 55.874 56.400 0.178 0.000 0.775 309 E CB 3.273 33.052 29.700 0.133 0.000 1.277 309 E HN 0.687 nan 8.360 nan 0.000 0.455 310 I N 1.713 122.478 120.570 0.326 0.000 2.392 310 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 310 I C 0.308 176.491 176.117 0.111 0.000 0.985 310 I CA -0.665 60.812 61.300 0.296 0.000 1.221 310 I CB 1.170 39.387 38.000 0.360 0.000 1.366 310 I HN 0.323 nan 8.210 nan 0.000 0.467 311 R N 4.775 125.239 120.500 -0.059 0.000 2.744 311 R HA 0.855 5.195 4.340 -0.000 0.000 0.279 311 R C -2.062 174.070 176.300 -0.280 0.000 0.977 311 R CA -0.756 55.247 56.100 -0.162 0.000 0.906 311 R CB 1.956 32.176 30.300 -0.133 0.000 1.197 311 R HN 0.339 nan 8.270 nan 0.000 0.463 312 V N 3.570 123.410 119.914 -0.122 0.000 2.680 312 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 312 V C -0.281 175.813 176.094 0.000 0.000 1.052 312 V CA -0.811 61.462 62.300 -0.045 0.000 0.908 312 V CB 1.911 33.739 31.823 0.008 0.000 1.001 312 V HN 0.689 nan 8.190 nan 0.000 0.431 313 I N 3.820 124.429 120.570 0.065 0.000 2.478 313 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 313 I C -0.935 175.256 176.117 0.123 0.000 1.042 313 I CA -0.739 60.621 61.300 0.099 0.000 1.067 313 I CB 2.138 40.219 38.000 0.135 0.000 1.233 313 I HN 0.294 nan 8.210 nan 0.000 0.431 314 V N 6.404 126.386 119.914 0.114 0.000 2.435 314 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 314 V C -0.100 176.078 176.094 0.139 0.000 1.030 314 V CA -0.711 61.664 62.300 0.125 0.000 0.881 314 V CB 1.764 33.658 31.823 0.118 0.000 0.983 314 V HN 0.654 nan 8.190 nan 0.000 0.445 315 K N 2.317 122.735 120.400 0.031 0.000 2.426 315 K HA 0.889 5.209 4.320 -0.000 0.000 0.251 315 K C -0.002 176.370 176.600 -0.380 0.000 0.941 315 K CA -0.478 55.706 56.287 -0.172 0.000 0.808 315 K CB 2.681 35.144 32.500 -0.062 0.000 1.265 315 K HN 1.026 nan 8.250 nan 0.000 0.432 316 G N 0.750 109.051 108.800 -0.832 0.000 2.351 316 G HA2 0.229 4.189 3.960 -0.000 0.000 0.279 316 G HA3 0.229 4.189 3.960 -0.000 0.000 0.279 316 G C -2.333 172.054 174.900 -0.856 0.000 1.297 316 G CA -0.806 43.900 45.100 -0.656 0.000 0.886 316 G HN 0.572 nan 8.290 nan 0.000 0.493 317 Y N -1.316 118.839 120.300 -0.241 0.000 2.534 317 Y HA 0.848 5.398 4.550 0.000 0.000 0.345 317 Y C -0.530 175.613 175.900 0.405 0.000 1.031 317 Y CA -1.278 56.865 58.100 0.072 0.000 1.022 317 Y CB 1.712 40.179 38.460 0.012 0.000 1.292 317 Y HN 0.699 nan 8.280 nan 0.000 0.459 318 Q N 2.230 122.392 119.800 0.603 0.000 2.241 318 Q HA 0.321 4.661 4.340 -0.000 0.000 0.254 318 Q C -0.990 175.323 176.000 0.521 0.000 0.917 318 Q CA -0.663 55.422 55.803 0.470 0.000 0.919 318 Q CB 1.249 30.180 28.738 0.321 0.000 1.237 318 Q HN 0.842 nan 8.270 nan 0.000 0.434 319 E N 1.174 121.697 120.200 0.539 0.000 2.338 319 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 319 E C -1.130 175.806 176.600 0.559 0.000 1.029 319 E CA -0.305 56.461 56.400 0.611 0.000 0.872 319 E CB 1.174 31.285 29.700 0.684 0.000 1.015 319 E HN 0.558 nan 8.360 nan 0.000 0.417 320 A N 3.738 126.852 122.820 0.491 0.000 2.303 320 A HA 0.473 4.793 4.320 -0.000 0.000 0.320 320 A C -1.638 176.195 177.584 0.415 0.000 1.192 320 A CA -0.591 51.686 52.037 0.401 0.000 0.821 320 A CB 0.398 19.527 19.000 0.214 0.000 1.188 320 A HN 0.551 nan 8.150 nan 0.000 0.492 321 W N 2.453 123.920 121.300 0.279 0.000 2.702 321 W HA 0.611 5.271 4.660 0.000 0.000 0.331 321 W C -0.136 176.578 176.519 0.325 0.000 1.049 321 W CA -0.415 57.108 57.345 0.297 0.000 1.230 321 W CB 1.945 31.574 29.460 0.282 0.000 1.408 321 W HN 0.477 nan 8.180 nan 0.000 0.492 322 K N 0.962 121.583 120.400 0.369 0.000 2.340 322 K HA 0.562 4.882 4.320 -0.000 0.000 0.244 322 K C -0.339 176.202 176.600 -0.097 0.000 0.973 322 K CA -0.962 55.414 56.287 0.149 0.000 0.828 322 K CB 0.875 33.386 32.500 0.018 0.000 1.226 322 K HN 0.456 nan 8.250 nan 0.000 0.437 323 T N -1.015 113.198 114.554 -0.569 0.000 2.834 323 T HA 0.038 4.388 4.350 -0.000 0.000 0.298 323 T C 0.130 174.621 174.700 -0.348 0.000 0.966 323 T CA -0.564 61.084 62.100 -0.753 0.000 1.141 323 T CB 0.452 68.743 68.868 -0.963 0.000 0.905 323 T HN 0.363 nan 8.240 nan 0.000 0.535 324 D N 2.507 122.760 120.400 -0.246 0.000 2.453 324 D HA 0.098 4.738 4.640 -0.000 0.000 0.223 324 D C 1.095 177.324 176.300 -0.119 0.000 1.183 324 D CA -0.114 53.808 54.000 -0.131 0.000 0.933 324 D CB 0.656 41.419 40.800 -0.061 0.000 1.038 324 D HN 0.569 nan 8.370 nan 0.000 0.513 325 S N 1.904 117.532 115.700 -0.119 0.000 2.493 325 S HA -0.154 4.316 4.470 -0.000 0.000 0.243 325 S C 1.673 176.249 174.600 -0.039 0.000 0.991 325 S CA 1.273 59.418 58.200 -0.092 0.000 0.957 325 S CB -0.016 63.135 63.200 -0.082 0.000 0.756 325 S HN 0.552 nan 8.310 nan 0.000 0.521 326 S N -0.164 115.521 115.700 -0.025 0.000 2.605 326 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 326 S C 0.141 174.760 174.600 0.031 0.000 0.958 326 S CA -0.485 57.716 58.200 0.000 0.000 0.919 326 S CB 0.221 63.418 63.200 -0.006 0.000 0.780 326 S HN 0.111 nan 8.310 nan 0.000 0.507 327 V N 2.659 122.607 119.914 0.058 0.000 2.495 327 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 327 V C 0.825 177.043 176.094 0.206 0.000 1.031 327 V CA -0.124 62.253 62.300 0.128 0.000 0.871 327 V CB 1.825 33.751 31.823 0.172 0.000 0.988 327 V HN 0.532 nan 8.190 nan 0.000 0.432 328 S N 2.399 118.211 115.700 0.188 0.000 2.502 328 S HA 0.193 4.663 4.470 -0.000 0.000 0.215 328 S C 0.432 175.159 174.600 0.211 0.000 1.009 328 S CA -0.272 58.045 58.200 0.195 0.000 0.908 328 S CB 0.046 63.302 63.200 0.093 0.000 0.801 328 S HN 0.833 nan 8.310 nan 0.000 0.505 329 N N 0.788 119.520 118.700 0.054 0.000 2.331 329 N HA 0.207 4.947 4.740 -0.000 0.000 0.280 329 N C 0.044 175.167 175.510 -0.645 0.000 1.155 329 N CA -0.666 52.147 53.050 -0.395 0.000 0.822 329 N CB 1.109 39.465 38.487 -0.218 0.000 1.619 329 N HN 0.023 nan 8.380 nan 0.000 0.476 330 Q N 0.457 119.464 119.800 -1.323 0.000 2.133 330 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 330 Q C 1.195 177.048 176.000 -0.245 0.000 0.991 330 Q CA 2.237 57.560 55.803 -0.800 0.000 0.867 330 Q CB -0.264 27.965 28.738 -0.847 0.000 0.911 330 Q HN 0.688 nan 8.270 nan 0.000 0.417 331 S N 0.789 116.347 115.700 -0.236 0.000 2.387 331 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 331 S C 1.942 176.519 174.600 -0.039 0.000 1.035 331 S CA 1.415 59.553 58.200 -0.104 0.000 1.014 331 S CB -0.089 63.053 63.200 -0.096 0.000 0.836 331 S HN 0.294 nan 8.310 nan 0.000 0.466 332 S N -0.338 115.345 115.700 -0.028 0.000 2.548 332 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 332 S C 0.641 175.289 174.600 0.079 0.000 0.976 332 S CA -0.258 57.957 58.200 0.025 0.000 0.908 332 S CB -0.114 63.103 63.200 0.028 0.000 0.781 332 S HN 0.591 nan 8.310 nan 0.000 0.519 333 c N 4.826 123.502 118.600 0.127 0.000 2.555 333 c HA 0.371 4.941 4.570 -0.000 0.000 0.385 333 c C -2.269 171.902 174.090 0.134 0.000 1.296 333 c CA -2.265 54.186 56.329 0.203 0.000 1.757 333 c CB -0.602 42.145 42.510 0.396 0.000 2.445 333 c HN 0.254 nan 8.230 nan 0.000 0.571 334 P HA 0.040 nan 4.420 nan 0.000 0.269 334 P C 0.824 178.164 177.300 0.066 0.000 1.211 334 P CA 0.272 63.410 63.100 0.064 0.000 0.781 334 P CB 0.504 32.229 31.700 0.043 0.000 0.877 335 S N 0.825 116.556 115.700 0.053 0.000 2.374 335 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 335 S C 1.391 176.017 174.600 0.042 0.000 1.037 335 S CA 1.783 60.017 58.200 0.057 0.000 1.024 335 S CB -1.124 62.107 63.200 0.051 0.000 0.861 335 S HN 0.644 nan 8.310 nan 0.000 0.456 336 D N 2.348 122.764 120.400 0.027 0.000 2.183 336 D HA 0.088 4.728 4.640 -0.000 0.000 0.203 336 D C 1.366 177.615 176.300 -0.085 0.000 0.969 336 D CA 0.840 54.847 54.000 0.012 0.000 0.842 336 D CB -1.330 39.494 40.800 0.040 0.000 0.957 336 D HN 0.516 nan 8.370 nan 0.000 0.484 337 G N -0.527 108.253 108.800 -0.034 0.000 2.647 337 G HA2 0.122 4.082 3.960 -0.000 0.000 0.271 337 G HA3 0.122 4.082 3.960 -0.000 0.000 0.271 337 G C -0.442 174.329 174.900 -0.215 0.000 1.300 337 G CA -0.221 44.878 45.100 -0.002 0.000 0.997 337 G HN 0.307 nan 8.290 nan 0.000 0.533 338 H N -1.202 118.021 119.070 0.256 0.000 3.108 338 H HA 0.124 4.680 4.556 0.000 0.000 0.329 338 H C -0.987 174.541 175.328 0.332 0.000 0.978 338 H CA -0.942 55.234 56.048 0.213 0.000 1.413 338 H CB 0.916 30.665 29.762 -0.021 0.000 1.670 338 H HN 0.630 nan 8.280 nan 0.000 0.512 339 W N 5.459 126.969 121.300 0.351 0.000 2.253 339 W HA 0.243 4.903 4.660 -0.000 0.000 0.322 339 W C -1.325 175.469 176.519 0.459 0.000 1.342 339 W CA 0.334 57.885 57.345 0.342 0.000 1.218 339 W CB 0.356 29.948 29.460 0.220 0.000 1.205 339 W HN 0.624 nan 8.180 nan 0.000 0.551 340 Y N 4.827 125.044 120.300 -0.139 0.000 2.294 340 Y HA 0.079 4.629 4.550 -0.000 0.000 0.316 340 Y C -0.076 175.821 175.900 -0.005 0.000 1.265 340 Y CA -0.705 57.425 58.100 0.050 0.000 1.149 340 Y CB 0.160 38.727 38.460 0.178 0.000 1.293 340 Y HN 0.706 nan 8.280 nan 0.000 0.416 341 E N 5.101 125.027 120.200 -0.457 0.000 2.320 341 E HA -0.269 4.081 4.350 -0.000 0.000 0.234 341 E C -0.502 175.983 176.600 -0.191 0.000 1.183 341 E CA 1.132 57.350 56.400 -0.302 0.000 0.713 341 E CB -0.777 28.746 29.700 -0.294 0.000 1.226 341 E HN 0.871 nan 8.360 nan 0.000 0.382 342 D N -3.631 116.616 120.400 -0.254 0.000 3.077 342 D HA -0.247 4.393 4.640 -0.000 0.000 0.217 342 D C -0.027 175.817 176.300 -0.760 0.000 1.162 342 D CA 1.690 55.591 54.000 -0.165 0.000 0.943 342 D CB -1.201 39.667 40.800 0.114 0.000 1.122 342 D HN 0.541 nan 8.370 nan 0.000 0.413 343 A N -0.471 121.723 122.820 -1.044 0.000 2.423 343 A HA 0.636 4.956 4.320 -0.000 0.000 0.304 343 A C -0.262 176.769 177.584 -0.922 0.000 1.104 343 A CA -0.173 51.320 52.037 -0.908 0.000 0.757 343 A CB 2.283 20.969 19.000 -0.523 0.000 1.313 343 A HN 0.433 nan 8.150 nan 0.000 0.423 344 c N 2.398 120.689 118.600 -0.516 0.000 2.203 344 c HA 0.658 5.228 4.570 -0.000 0.000 0.325 344 c C -0.826 173.232 174.090 -0.053 0.000 1.156 344 c CA -0.910 55.385 56.329 -0.056 0.000 1.597 344 c CB -2.129 40.512 42.510 0.219 0.000 2.148 344 c HN 0.575 nan 8.230 nan 0.000 0.472 345 W N 4.242 125.513 121.300 -0.047 0.000 2.218 345 W HA 0.561 5.221 4.660 0.000 0.000 0.326 345 W C 0.302 176.904 176.519 0.139 0.000 1.276 345 W CA 0.064 57.395 57.345 -0.022 0.000 1.210 345 W CB 0.742 30.033 29.460 -0.281 0.000 1.143 345 W HN 0.508 nan 8.180 nan 0.000 0.563 346 V N 2.660 122.792 119.914 0.362 0.000 3.078 346 V HA 0.322 4.442 4.120 -0.000 0.000 0.311 346 V C -0.818 175.098 176.094 -0.297 0.000 1.138 346 V CA -1.185 61.178 62.300 0.106 0.000 1.007 346 V CB 2.096 33.906 31.823 -0.023 0.000 1.045 346 V HN 0.593 nan 8.190 nan 0.000 0.432 347 H N 3.321 121.734 119.070 -1.094 0.000 2.911 347 H HA 0.192 4.748 4.556 0.000 0.000 0.273 347 H C 0.316 175.238 175.328 -0.676 0.000 1.157 347 H CA 0.074 55.184 56.048 -1.563 0.000 1.402 347 H CB 1.215 29.993 29.762 -1.640 0.000 1.463 347 H HN 0.931 nan 8.280 nan 0.000 0.475 348 D N 4.271 124.335 120.400 -0.559 0.000 2.129 348 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 348 D C 0.342 176.356 176.300 -0.476 0.000 0.988 348 D CA 1.205 54.977 54.000 -0.380 0.000 0.904 348 D CB 0.447 41.158 40.800 -0.148 0.000 1.018 348 D HN 0.702 nan 8.370 nan 0.000 0.444 349 K N -1.063 119.138 120.400 -0.331 0.000 2.372 349 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 349 K C -1.371 175.173 176.600 -0.094 0.000 1.055 349 K CA -0.912 55.230 56.287 -0.242 0.000 0.879 349 K CB 1.551 33.989 32.500 -0.105 0.000 1.384 349 K HN -0.115 nan 8.250 nan 0.000 0.465 350 D N 0.814 121.179 120.400 -0.058 0.000 2.505 350 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 350 D C -0.879 175.462 176.300 0.069 0.000 1.082 350 D CA -0.370 53.655 54.000 0.043 0.000 0.839 350 D CB 1.761 42.432 40.800 -0.214 0.000 1.317 350 D HN 0.431 nan 8.370 nan 0.000 0.497 351 I N 2.069 122.761 120.570 0.203 0.000 2.382 351 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 351 I C -0.181 176.093 176.117 0.262 0.000 1.007 351 I CA -0.839 60.576 61.300 0.192 0.000 1.142 351 I CB 1.355 39.474 38.000 0.197 0.000 1.289 351 I HN -0.003 nan 8.210 nan 0.000 0.453 352 D N 6.695 127.192 120.400 0.162 0.000 2.399 352 D HA 0.345 4.985 4.640 -0.000 0.000 0.241 352 D C -0.530 175.875 176.300 0.176 0.000 1.133 352 D CA 0.618 54.681 54.000 0.104 0.000 0.890 352 D CB 0.839 41.656 40.800 0.028 0.000 1.201 352 D HN 0.297 nan 8.370 nan 0.000 0.432 353 F N -1.928 118.081 119.950 0.099 0.000 2.599 353 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 353 F C -0.636 175.198 175.800 0.057 0.000 1.076 353 F CA -0.966 57.073 58.000 0.065 0.000 0.937 353 F CB 1.550 40.580 39.000 0.051 0.000 1.282 353 F HN -0.048 nan 8.300 nan 0.000 0.460 354 T N 4.035 118.736 114.554 0.245 0.000 2.930 354 T HA 0.542 4.892 4.350 -0.000 0.000 0.313 354 T C -0.760 174.068 174.700 0.214 0.000 1.019 354 T CA -0.420 61.783 62.100 0.172 0.000 1.004 354 T CB 0.651 69.574 68.868 0.091 0.000 0.987 354 T HN 0.561 nan 8.240 nan 0.000 0.456 355 L N 3.243 124.617 121.223 0.252 0.000 2.334 355 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 355 L C 0.066 176.990 176.870 0.089 0.000 1.036 355 L CA -0.946 53.979 54.840 0.141 0.000 0.807 355 L CB 1.638 43.755 42.059 0.097 0.000 1.231 355 L HN 0.414 nan 8.230 nan 0.000 0.438 356 K N 2.266 122.695 120.400 0.048 0.000 2.513 356 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 356 K C -1.923 174.676 176.600 -0.001 0.000 0.939 356 K CA -0.459 55.848 56.287 0.033 0.000 0.793 356 K CB 2.324 34.855 32.500 0.052 0.000 1.241 356 K HN 0.693 nan 8.250 nan 0.000 0.431 357 A N 2.826 125.635 122.820 -0.019 0.000 2.423 357 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 357 A C -1.379 176.188 177.584 -0.029 0.000 1.104 357 A CA -0.613 51.399 52.037 -0.042 0.000 0.757 357 A CB 1.766 20.718 19.000 -0.081 0.000 1.313 357 A HN 0.876 nan 8.150 nan 0.000 0.423 358 E N -0.297 119.889 120.200 -0.024 0.000 2.390 358 E HA 0.556 4.906 4.350 -0.000 0.000 0.277 358 E C -0.502 176.099 176.600 0.001 0.000 0.939 358 E CA -0.456 55.945 56.400 0.001 0.000 0.769 358 E CB 1.840 31.551 29.700 0.018 0.000 1.251 358 E HN 0.841 nan 8.360 nan 0.000 0.450 359 T N -0.450 114.121 114.554 0.028 0.000 2.862 359 T HA 0.572 4.922 4.350 -0.000 0.000 0.276 359 T C -0.178 174.495 174.700 -0.045 0.000 0.974 359 T CA -0.513 61.595 62.100 0.014 0.000 0.966 359 T CB 1.403 70.322 68.868 0.084 0.000 1.072 359 T HN 0.320 nan 8.240 nan 0.000 0.538 360 T N 1.132 115.620 114.554 -0.111 0.000 2.890 360 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 360 T C -0.119 174.378 174.700 -0.338 0.000 0.993 360 T CA -0.705 61.295 62.100 -0.167 0.000 0.979 360 T CB 0.910 69.700 68.868 -0.130 0.000 0.967 360 T HN 0.886 nan 8.240 nan 0.000 0.441 361 T N 1.178 115.462 114.554 -0.451 0.000 4.096 361 T HA -0.246 4.104 4.350 -0.000 0.000 0.343 361 T C 1.664 175.706 174.700 -1.096 0.000 0.756 361 T CA 0.688 62.206 62.100 -0.971 0.000 1.914 361 T CB -1.732 66.603 68.868 -0.888 0.000 1.873 361 T HN 0.947 nan 8.240 nan 0.000 0.850 362 A N 1.700 124.060 122.820 -0.766 0.000 1.892 362 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 362 A C 2.100 179.215 177.584 -0.783 0.000 1.188 362 A CA 2.039 53.648 52.037 -0.713 0.000 0.631 362 A CB -0.987 17.735 19.000 -0.462 0.000 0.822 362 A HN 1.016 nan 8.150 nan 0.000 0.447 363 W N -0.180 120.647 121.300 -0.788 0.000 2.389 363 W HA -0.036 4.624 4.660 -0.000 0.000 0.267 363 W C 1.427 177.780 176.519 -0.276 0.000 1.219 363 W CA 0.558 57.630 57.345 -0.455 0.000 1.189 363 W CB -1.332 27.974 29.460 -0.257 0.000 1.129 363 W HN 0.352 nan 8.180 nan 0.000 0.581 364 G N 0.175 108.358 108.800 -1.029 0.000 2.882 364 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.206 364 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.206 364 G C 0.562 175.064 174.900 -0.663 0.000 1.155 364 G CA 0.529 45.086 45.100 -0.905 0.000 0.800 364 G HN 0.513 nan 8.290 nan 0.000 0.524 365 H N -1.589 117.288 119.070 -0.322 0.000 2.586 365 H HA 0.308 4.864 4.556 -0.000 0.000 0.273 365 H C 0.264 175.527 175.328 -0.108 0.000 0.997 365 H CA -0.393 55.519 56.048 -0.226 0.000 1.177 365 H CB 1.070 30.662 29.762 -0.284 0.000 1.471 365 H HN 0.137 nan 8.280 nan 0.000 0.538 366 V N 1.119 121.050 119.914 0.028 0.000 2.439 366 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 366 V C 0.454 176.522 176.094 -0.043 0.000 1.039 366 V CA -0.444 61.864 62.300 0.013 0.000 0.913 366 V CB 1.708 33.577 31.823 0.077 0.000 0.983 366 V HN 0.203 nan 8.190 nan 0.000 0.460 367 T N 2.841 117.318 114.554 -0.129 0.000 2.863 367 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 367 T C 0.949 175.419 174.700 -0.384 0.000 1.009 367 T CA 0.286 62.284 62.100 -0.170 0.000 0.989 367 T CB 1.673 70.480 68.868 -0.101 0.000 1.004 367 T HN 0.800 nan 8.240 nan 0.000 0.455 368 G N 1.660 110.280 108.800 -0.300 0.000 2.510 368 G HA2 0.092 4.052 3.960 -0.000 0.000 0.212 368 G HA3 0.092 4.052 3.960 -0.000 0.000 0.212 368 G C 0.815 175.561 174.900 -0.257 0.000 1.151 368 G CA 0.254 45.139 45.100 -0.359 0.000 0.817 368 G HN 0.758 nan 8.290 nan 0.000 0.534 369 T N 2.400 116.893 114.554 -0.103 0.000 2.792 369 T HA 0.021 4.371 4.350 -0.000 0.000 0.286 369 T C 1.554 176.342 174.700 0.145 0.000 0.970 369 T CA 0.380 62.494 62.100 0.023 0.000 1.187 369 T CB 0.061 68.948 68.868 0.031 0.000 0.915 369 T HN 0.408 nan 8.240 nan 0.000 0.529 370 N N 3.839 122.699 118.700 0.268 0.000 2.398 370 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 370 N C 0.743 176.398 175.510 0.242 0.000 1.122 370 N CA 0.256 53.580 53.050 0.458 0.000 0.866 370 N CB -0.027 38.763 38.487 0.505 0.000 0.970 370 N HN 0.570 nan 8.380 nan 0.000 0.462 371 D N 0.832 121.325 120.400 0.154 0.000 2.239 371 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 371 D C 1.775 178.125 176.300 0.084 0.000 0.993 371 D CA 0.643 54.701 54.000 0.096 0.000 0.874 371 D CB -0.173 40.666 40.800 0.064 0.000 0.922 371 D HN 0.159 nan 8.370 nan 0.000 0.464 372 V N 0.702 120.677 119.914 0.101 0.000 2.568 372 V HA -0.167 3.953 4.120 -0.000 0.000 0.253 372 V C 1.687 177.796 176.094 0.025 0.000 1.072 372 V CA 1.426 63.764 62.300 0.063 0.000 1.084 372 V CB -0.785 31.087 31.823 0.083 0.000 0.676 372 V HN 0.258 nan 8.190 nan 0.000 0.469 373 A N 0.177 123.020 122.820 0.038 0.000 3.135 373 A HA 0.417 4.737 4.320 -0.000 0.000 0.253 373 A C 0.542 178.189 177.584 0.106 0.000 1.638 373 A CA 0.058 52.097 52.037 0.004 0.000 1.295 373 A CB -0.666 18.296 19.000 -0.063 0.000 1.106 373 A HN 0.351 nan 8.150 nan 0.000 0.648 374 T N 1.864 116.454 114.554 0.059 0.000 2.824 374 T HA 0.548 4.898 4.350 -0.000 0.000 0.280 374 T C 0.231 174.957 174.700 0.043 0.000 0.995 374 T CA -0.223 61.912 62.100 0.059 0.000 1.009 374 T CB 0.997 69.886 68.868 0.035 0.000 0.955 374 T HN 0.518 nan 8.240 nan 0.000 0.452 375 I N -0.094 120.506 120.570 0.049 0.000 2.428 375 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 375 I C -0.427 175.697 176.117 0.011 0.000 0.985 375 I CA -1.025 60.294 61.300 0.031 0.000 1.260 375 I CB 0.947 38.973 38.000 0.044 0.000 1.389 375 I HN 0.314 nan 8.210 nan 0.000 0.484 376 D N 5.042 125.444 120.400 0.003 0.000 2.401 376 D HA 0.233 4.873 4.640 -0.000 0.000 0.254 376 D C 1.235 177.525 176.300 -0.018 0.000 1.192 376 D CA 1.326 55.321 54.000 -0.008 0.000 0.885 376 D CB 1.276 42.071 40.800 -0.008 0.000 1.147 376 D HN 1.062 nan 8.370 nan 0.000 0.478 377 G N 2.194 110.976 108.800 -0.030 0.000 2.179 377 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 377 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 377 G C 0.852 175.712 174.900 -0.066 0.000 0.977 377 G CA 0.149 45.221 45.100 -0.048 0.000 0.641 377 G HN 0.816 nan 8.290 nan 0.000 0.533 381 G N 1.768 110.649 108.800 0.135 0.000 2.547 381 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.271 381 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.271 381 G C -0.284 174.745 174.900 0.216 0.000 1.209 381 G CA 0.315 45.453 45.100 0.064 0.000 0.959 381 G HN 1.021 nan 8.290 nan 0.000 0.563 382 S N -1.454 114.342 115.700 0.161 0.000 2.546 382 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 382 S C 0.057 174.768 174.600 0.186 0.000 1.121 382 S CA -0.322 58.024 58.200 0.242 0.000 0.887 382 S CB 1.186 64.531 63.200 0.242 0.000 1.094 382 S HN 0.938 nan 8.310 nan 0.000 0.474 383 L N 3.577 124.856 121.223 0.094 0.000 2.492 383 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 383 L C -1.940 175.024 176.870 0.157 0.000 1.240 383 L CA -1.423 53.453 54.840 0.060 0.000 0.831 383 L CB 0.071 41.955 42.059 -0.292 0.000 1.100 383 L HN 0.522 nan 8.230 nan 0.000 0.505 384 P HA -0.070 nan 4.420 nan 0.000 0.267 384 P C 0.905 178.270 177.300 0.109 0.000 1.201 384 P CA 0.071 63.169 63.100 -0.004 0.000 0.775 384 P CB 0.362 32.054 31.700 -0.014 0.000 0.854 385 I N 1.208 121.755 120.570 -0.039 0.000 2.530 385 I HA -0.285 3.885 4.170 -0.000 0.000 0.257 385 I C 1.636 177.736 176.117 -0.028 0.000 1.179 385 I CA 1.490 62.775 61.300 -0.025 0.000 1.440 385 I CB -0.864 37.086 38.000 -0.082 0.000 1.087 385 I HN 0.266 nan 8.210 nan 0.000 0.440 386 K N 1.440 121.786 120.400 -0.090 0.000 2.281 386 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 386 K C 1.412 177.875 176.600 -0.229 0.000 1.046 386 K CA 1.714 57.881 56.287 -0.200 0.000 0.938 386 K CB -0.825 31.483 32.500 -0.320 0.000 0.737 386 K HN 0.384 nan 8.250 nan 0.000 0.458 387 F N 1.113 121.032 119.950 -0.051 0.000 2.802 387 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 387 F C 1.501 177.263 175.800 -0.063 0.000 1.168 387 F CA 0.214 58.184 58.000 -0.051 0.000 1.433 387 F CB 0.028 39.002 39.000 -0.045 0.000 1.115 387 F HN -0.054 nan 8.300 nan 0.000 0.582 388 L N -0.766 120.491 121.223 0.058 0.000 2.156 388 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 388 L C 1.272 178.137 176.870 -0.008 0.000 1.095 388 L CA 1.168 56.016 54.840 0.013 0.000 0.770 388 L CB -0.253 41.803 42.059 -0.005 0.000 0.914 388 L HN 0.087 nan 8.230 nan 0.000 0.439 389 Q N -0.783 119.000 119.800 -0.027 0.000 2.244 389 Q HA 0.130 4.470 4.340 -0.000 0.000 0.239 389 Q C -0.142 175.837 176.000 -0.034 0.000 0.890 389 Q CA -0.071 55.712 55.803 -0.033 0.000 0.964 389 Q CB 0.612 29.324 28.738 -0.043 0.000 1.076 389 Q HN 0.040 nan 8.270 nan 0.000 0.447 390 S N 0.524 116.219 115.700 -0.009 0.000 2.488 390 S HA 0.262 4.732 4.470 -0.000 0.000 0.310 390 S C 0.822 175.427 174.600 0.008 0.000 1.093 390 S CA -0.357 57.849 58.200 0.010 0.000 1.129 390 S CB 0.417 63.675 63.200 0.097 0.000 0.989 390 S HN 0.445 nan 8.310 nan 0.000 0.479 391 L N 1.848 123.066 121.223 -0.009 0.000 2.187 391 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 391 L C 2.185 179.045 176.870 -0.016 0.000 1.100 391 L CA 0.928 55.757 54.840 -0.018 0.000 0.765 391 L CB -0.181 41.868 42.059 -0.018 0.000 0.904 391 L HN 0.501 nan 8.230 nan 0.000 0.437 392 D N -0.037 120.364 120.400 0.002 0.000 2.178 392 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 392 D C 1.798 178.093 176.300 -0.009 0.000 0.980 392 D CA 1.218 55.220 54.000 0.004 0.000 0.842 392 D CB 0.232 41.050 40.800 0.030 0.000 0.948 392 D HN 0.150 nan 8.370 nan 0.000 0.472 393 L N 0.341 121.565 121.223 0.000 0.000 2.640 393 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 393 L C 0.569 177.376 176.870 -0.104 0.000 1.123 393 L CA 0.085 54.897 54.840 -0.046 0.000 0.900 393 L CB -0.185 41.866 42.059 -0.013 0.000 1.146 393 L HN -0.118 nan 8.230 nan 0.000 0.484 394 S N -0.465 115.181 115.700 -0.090 0.000 2.533 394 S HA 0.423 4.893 4.470 -0.000 0.000 0.282 394 S C 1.319 175.813 174.600 -0.176 0.000 1.304 394 S CA 0.076 58.199 58.200 -0.128 0.000 1.063 394 S CB 0.633 63.780 63.200 -0.089 0.000 0.881 394 S HN 0.586 nan 8.310 nan 0.000 0.493 395 G N 2.148 110.788 108.800 -0.266 0.000 2.143 395 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 395 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 395 G C -0.075 174.571 174.900 -0.423 0.000 0.991 395 G CA 0.278 45.180 45.100 -0.329 0.000 0.689 395 G HN 0.783 nan 8.290 nan 0.000 0.522 396 K N -1.025 119.121 120.400 -0.423 0.000 2.123 396 K HA 0.623 4.943 4.320 -0.000 0.000 0.248 396 K C -0.435 175.871 176.600 -0.489 0.000 0.969 396 K CA -0.632 55.449 56.287 -0.343 0.000 0.882 396 K CB 1.272 33.663 32.500 -0.180 0.000 1.080 396 K HN 0.178 nan 8.250 nan 0.000 0.441 397 W N 0.497 121.722 121.300 -0.124 0.000 2.736 397 W HA 0.512 5.172 4.660 -0.000 0.000 0.355 397 W C -0.490 175.967 176.519 -0.104 0.000 1.102 397 W CA -0.737 56.545 57.345 -0.106 0.000 1.164 397 W CB 1.214 30.617 29.460 -0.096 0.000 1.422 397 W HN 0.244 nan 8.180 nan 0.000 0.572 398 V N -0.514 119.500 119.914 0.166 0.000 3.007 398 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 398 V C -0.748 175.370 176.094 0.040 0.000 1.120 398 V CA -1.591 60.718 62.300 0.015 0.000 0.980 398 V CB 1.292 33.019 31.823 -0.159 0.000 1.033 398 V HN 0.519 nan 8.190 nan 0.000 0.429 399 L N 2.523 123.737 121.223 -0.015 0.000 2.397 399 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 399 L C -0.785 176.058 176.870 -0.045 0.000 1.148 399 L CA -0.102 54.753 54.840 0.026 0.000 0.825 399 L CB 0.664 42.733 42.059 0.016 0.000 1.117 399 L HN 0.683 nan 8.230 nan 0.000 0.456 400 Y N 1.011 121.328 120.300 0.028 0.000 2.420 400 Y HA 0.217 4.767 4.550 -0.000 0.000 0.334 400 Y C 0.368 176.278 175.900 0.017 0.000 1.094 400 Y CA -0.660 57.452 58.100 0.021 0.000 1.126 400 Y CB 1.375 39.854 38.460 0.033 0.000 1.217 400 Y HN 0.458 nan 8.280 nan 0.000 0.462 401 Q N 2.022 121.901 119.800 0.132 0.000 2.395 401 Q HA 0.084 4.424 4.340 -0.000 0.000 0.271 401 Q C -0.956 175.081 176.000 0.062 0.000 1.026 401 Q CA 0.256 56.107 55.803 0.081 0.000 0.900 401 Q CB 0.491 29.251 28.738 0.037 0.000 1.266 401 Q HN 0.685 nan 8.270 nan 0.000 0.430 402 N N 0.620 119.283 118.700 -0.061 0.000 2.319 402 N HA 0.245 4.985 4.740 -0.000 0.000 0.305 402 N C -0.894 174.363 175.510 -0.423 0.000 1.103 402 N CA -0.618 52.263 53.050 -0.282 0.000 0.815 402 N CB 1.847 39.992 38.487 -0.570 0.000 1.288 402 N HN 0.200 nan 8.380 nan 0.000 0.493 403 K N 2.023 122.201 120.400 -0.370 0.000 2.227 403 K HA 0.298 4.618 4.320 -0.000 0.000 0.280 403 K C -1.310 175.166 176.600 -0.207 0.000 1.041 403 K CA -0.267 55.830 56.287 -0.317 0.000 0.905 403 K CB 0.494 32.684 32.500 -0.517 0.000 1.068 403 K HN 0.514 nan 8.250 nan 0.000 0.470 404 Y N 0.810 121.246 120.300 0.227 0.000 2.468 404 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 404 Y C 0.075 176.293 175.900 0.529 0.000 1.021 404 Y CA -0.832 57.458 58.100 0.316 0.000 1.079 404 Y CB 2.299 40.776 38.460 0.027 0.000 1.226 404 Y HN 0.598 nan 8.280 nan 0.000 0.460 405 A N 1.315 124.482 122.820 0.578 0.000 2.515 405 A HA 0.881 5.201 4.320 -0.000 0.000 0.298 405 A C 0.042 177.566 177.584 -0.101 0.000 1.059 405 A CA -0.066 52.192 52.037 0.368 0.000 0.698 405 A CB 1.305 20.488 19.000 0.306 0.000 1.289 405 A HN 1.422 nan 8.150 nan 0.000 0.404 406 G N -0.156 108.439 108.800 -0.341 0.000 2.443 406 G HA2 0.417 4.377 3.960 -0.000 0.000 0.209 406 G HA3 0.417 4.377 3.960 -0.000 0.000 0.209 406 G C 0.474 175.089 174.900 -0.476 0.000 1.176 406 G CA 0.087 44.530 45.100 -1.094 0.000 1.074 406 G HN 2.255 nan 8.290 nan 0.000 0.577 407 A N -0.234 122.236 122.820 -0.584 0.000 3.135 407 A HA 0.591 4.911 4.320 -0.000 0.000 0.253 407 A C 1.646 178.970 177.584 -0.433 0.000 1.638 407 A CA 0.848 52.678 52.037 -0.345 0.000 1.295 407 A CB -0.212 18.654 19.000 -0.224 0.000 1.106 407 A HN 1.617 nan 8.150 nan 0.000 0.648 408 L N 0.158 121.164 121.223 -0.362 0.000 2.191 408 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 408 L C 2.245 178.776 176.870 -0.565 0.000 1.103 408 L CA 2.309 56.782 54.840 -0.611 0.000 0.769 408 L CB -0.283 41.148 42.059 -1.047 0.000 0.908 408 L HN 0.436 nan 8.230 nan 0.000 0.438 409 S N -0.511 114.912 115.700 -0.462 0.000 2.428 409 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 409 S C 1.370 175.500 174.600 -0.784 0.000 1.014 409 S CA 1.102 58.857 58.200 -0.743 0.000 0.957 409 S CB -0.277 62.387 63.200 -0.895 0.000 0.784 409 S HN 0.547 nan 8.310 nan 0.000 0.499 410 D N 0.503 120.676 120.400 -0.379 0.000 2.149 410 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 410 D C 0.441 176.859 176.300 0.197 0.000 0.967 410 D CA 0.733 54.734 54.000 0.001 0.000 0.848 410 D CB 0.135 41.129 40.800 0.324 0.000 0.998 410 D HN 0.553 nan 8.370 nan 0.000 0.474 411 F N -0.512 119.371 119.950 -0.110 0.000 2.711 411 F HA 0.554 5.081 4.527 -0.000 0.000 0.313 411 F C -1.211 174.517 175.800 -0.119 0.000 1.141 411 F CA -1.608 56.348 58.000 -0.074 0.000 0.941 411 F CB 1.311 40.310 39.000 -0.002 0.000 1.349 411 F HN -0.194 nan 8.300 nan 0.000 0.464 412 I N 0.108 120.680 120.570 0.003 0.000 3.042 412 I HA 0.742 4.912 4.170 -0.000 0.000 0.310 412 I C -1.796 174.402 176.117 0.135 0.000 1.117 412 I CA -1.272 59.960 61.300 -0.113 0.000 1.003 412 I CB 2.683 40.579 38.000 -0.173 0.000 1.228 412 I HN 0.705 nan 8.210 nan 0.000 0.443 413 I N 4.669 125.379 120.570 0.234 0.000 2.436 413 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 413 I C -0.758 175.579 176.117 0.366 0.000 1.010 413 I CA -0.766 60.747 61.300 0.356 0.000 1.098 413 I CB 2.005 40.274 38.000 0.449 0.000 1.266 413 I HN 0.370 nan 8.210 nan 0.000 0.434 414 I N 4.859 125.586 120.570 0.261 0.000 2.392 414 I HA 0.332 4.502 4.170 -0.000 0.000 0.295 414 I C 0.270 176.517 176.117 0.217 0.000 0.985 414 I CA -0.323 61.104 61.300 0.213 0.000 1.221 414 I CB 1.717 39.782 38.000 0.107 0.000 1.366 414 I HN 0.472 nan 8.210 nan 0.000 0.467 415 T N 5.640 120.308 114.554 0.190 0.000 2.779 415 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 415 T C -0.099 174.643 174.700 0.070 0.000 0.987 415 T CA -0.509 61.638 62.100 0.078 0.000 0.966 415 T CB 1.504 70.468 68.868 0.160 0.000 0.933 415 T HN 0.701 nan 8.240 nan 0.000 0.442 416 A N 2.449 125.254 122.820 -0.025 0.000 2.342 416 A HA 0.981 5.301 4.320 -0.000 0.000 0.323 416 A C -0.272 177.421 177.584 0.182 0.000 1.125 416 A CA -0.675 51.411 52.037 0.083 0.000 0.785 416 A CB 1.117 20.080 19.000 -0.061 0.000 1.221 416 A HN 1.089 nan 8.150 nan 0.000 0.463 417 A N 0.835 123.865 122.820 0.349 0.000 2.567 417 A HA 0.830 5.150 4.320 -0.000 0.000 0.289 417 A C 0.017 177.660 177.584 0.097 0.000 1.177 417 A CA -0.425 51.704 52.037 0.154 0.000 0.694 417 A CB 0.394 19.166 19.000 -0.381 0.000 1.292 417 A HN 1.142 nan 8.150 nan 0.000 0.425 418 S N 1.118 116.655 115.700 -0.272 0.000 2.579 418 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 418 S C -1.954 172.532 174.600 -0.190 0.000 1.345 418 S CA -0.403 57.575 58.200 -0.371 0.000 1.031 418 S CB 0.355 63.258 63.200 -0.496 0.000 0.892 418 S HN 0.526 nan 8.310 nan 0.000 0.529 419 P HA 0.159 nan 4.420 nan 0.000 0.255 419 P C -0.612 176.617 177.300 -0.119 0.000 1.248 419 P CA 0.278 63.331 63.100 -0.078 0.000 0.807 419 P CB 0.037 31.633 31.700 -0.173 0.000 1.150 420 V N 0.954 120.671 119.914 -0.328 0.000 2.540 420 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 420 V C -0.387 175.425 176.094 -0.471 0.000 1.035 420 V CA -0.604 61.553 62.300 -0.239 0.000 0.873 420 V CB 1.732 33.485 31.823 -0.117 0.000 0.992 420 V HN 0.121 nan 8.190 nan 0.000 0.428 421 H N 3.182 122.277 119.070 0.041 0.000 3.092 421 H HA 0.611 5.167 4.556 0.000 0.000 0.308 421 H C -1.253 174.038 175.328 -0.061 0.000 1.047 421 H CA -0.265 55.810 56.048 0.044 0.000 1.466 421 H CB 2.166 31.879 29.762 -0.082 0.000 1.597 421 H HN 0.460 nan 8.280 nan 0.000 0.512 422 V N 3.603 123.577 119.914 0.098 0.000 2.823 422 V HA 0.266 4.386 4.120 -0.000 0.000 0.312 422 V C 0.616 176.741 176.094 0.051 0.000 1.072 422 V CA -0.994 61.320 62.300 0.023 0.000 0.937 422 V CB 2.876 34.705 31.823 0.010 0.000 1.013 422 V HN 0.543 nan 8.190 nan 0.000 0.430 423 L N 3.222 124.449 121.223 0.007 0.000 2.506 423 L HA 0.142 4.482 4.340 -0.000 0.000 0.281 423 L C 1.240 178.121 176.870 0.018 0.000 1.228 423 L CA 0.337 55.202 54.840 0.042 0.000 0.850 423 L CB -0.097 41.993 42.059 0.052 0.000 1.110 423 L HN 0.874 nan 8.230 nan 0.000 0.496 424 N N -0.016 118.668 118.700 -0.026 0.000 2.778 424 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 424 N C -0.167 175.265 175.510 -0.129 0.000 1.069 424 N CA 1.245 54.257 53.050 -0.064 0.000 0.831 424 N CB -0.661 37.867 38.487 0.067 0.000 1.142 424 N HN 0.614 nan 8.380 nan 0.000 0.573 425 S N -1.529 114.069 115.700 -0.169 0.000 2.739 425 S HA 0.694 5.164 4.470 -0.000 0.000 0.306 425 S C -0.098 174.351 174.600 -0.252 0.000 1.115 425 S CA -0.288 57.851 58.200 -0.102 0.000 0.985 425 S CB 1.621 64.822 63.200 0.001 0.000 1.133 425 S HN 0.120 nan 8.310 nan 0.000 0.541 426 T N 1.682 116.173 114.554 -0.105 0.000 2.855 426 T HA 0.788 5.138 4.350 -0.000 0.000 0.281 426 T C -0.435 174.155 174.700 -0.184 0.000 1.007 426 T CA -0.369 61.638 62.100 -0.156 0.000 1.009 426 T CB 1.469 70.340 68.868 0.006 0.000 0.983 426 T HN 0.734 nan 8.240 nan 0.000 0.455 430 K N 2.412 122.713 120.400 -0.165 0.000 2.601 430 K HA 0.593 4.913 4.320 -0.000 0.000 0.249 430 K C -2.157 174.244 176.600 -0.331 0.000 0.966 430 K CA -0.478 55.687 56.287 -0.203 0.000 0.827 430 K CB 1.149 33.389 32.500 -0.432 0.000 1.178 430 K HN 0.468 nan 8.250 nan 0.000 0.437 431 F N 3.561 123.500 119.950 -0.018 0.000 2.458 431 F HA 0.409 4.936 4.527 0.000 0.000 0.336 431 F C -0.207 175.590 175.800 -0.005 0.000 1.114 431 F CA -1.093 56.866 58.000 -0.069 0.000 0.987 431 F CB 1.185 39.891 39.000 -0.491 0.000 1.130 431 F HN 0.209 nan 8.300 nan 0.000 0.458 432 L N 4.961 126.241 121.223 0.095 0.000 2.282 432 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 432 L C -0.741 176.173 176.870 0.074 0.000 1.033 432 L CA -0.578 54.130 54.840 -0.220 0.000 0.807 432 L CB 0.738 42.549 42.059 -0.412 0.000 1.209 432 L HN 0.453 nan 8.230 nan 0.000 0.423 433 I N 4.641 125.284 120.570 0.121 0.000 2.355 433 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 433 I C -0.529 175.674 176.117 0.143 0.000 0.999 433 I CA -0.305 61.134 61.300 0.232 0.000 1.163 433 I CB 1.578 39.771 38.000 0.321 0.000 1.316 433 I HN 0.558 nan 8.210 nan 0.000 0.454 434 T N 6.621 121.273 114.554 0.164 0.000 2.841 434 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 434 T C -2.620 172.178 174.700 0.164 0.000 0.991 434 T CA -1.530 60.639 62.100 0.115 0.000 0.966 434 T CB 1.828 70.742 68.868 0.077 0.000 0.962 434 T HN 0.309 nan 8.240 nan 0.000 0.438 435 P HA 0.091 nan 4.420 nan 0.000 0.269 435 P C -0.552 176.828 177.300 0.134 0.000 1.209 435 P CA -0.442 62.755 63.100 0.161 0.000 0.776 435 P CB 0.577 32.346 31.700 0.115 0.000 0.876 436 N N 3.075 121.858 118.700 0.137 0.000 2.437 436 N HA 0.206 4.946 4.740 -0.000 0.000 0.243 436 N C -2.400 173.165 175.510 0.090 0.000 1.041 436 N CA -2.418 50.661 53.050 0.049 0.000 0.940 436 N CB -0.418 38.022 38.487 -0.079 0.000 1.133 436 N HN 0.128 nan 8.380 nan 0.000 0.506 437 P HA 0.131 nan 4.420 nan 0.000 0.258 437 P C 0.454 177.818 177.300 0.106 0.000 1.187 437 P CA 0.312 63.464 63.100 0.086 0.000 0.767 437 P CB 0.200 31.930 31.700 0.050 0.000 0.770 438 G N 3.006 111.891 108.800 0.141 0.000 2.356 438 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.296 438 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.296 438 G C 0.489 175.453 174.900 0.107 0.000 1.022 438 G CA 0.321 45.500 45.100 0.132 0.000 0.961 438 G HN 0.592 nan 8.290 nan 0.000 0.510 439 Y N -0.638 119.638 120.300 -0.039 0.000 2.475 439 Y HA 0.380 4.929 4.550 -0.000 0.000 0.289 439 Y C 1.896 177.618 175.900 -0.297 0.000 1.121 439 Y CA 0.969 58.929 58.100 -0.233 0.000 1.257 439 Y CB 0.060 38.287 38.460 -0.388 0.000 1.026 439 Y HN 0.293 nan 8.280 nan 0.000 0.555 440 F N -0.017 119.921 119.950 -0.020 0.000 2.727 440 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 440 F C 0.960 176.766 175.800 0.010 0.000 1.097 440 F CA -0.332 57.640 58.000 -0.047 0.000 1.330 440 F CB -0.243 38.780 39.000 0.039 0.000 1.084 440 F HN -0.206 nan 8.300 nan 0.000 0.578 441 Q N 2.044 121.936 119.800 0.153 0.000 2.368 441 Q HA -0.102 4.238 4.340 -0.000 0.000 0.331 441 Q C -1.479 174.650 176.000 0.214 0.000 1.086 441 Q CA -0.404 55.483 55.803 0.140 0.000 1.031 441 Q CB 0.242 29.036 28.738 0.093 0.000 1.125 441 Q HN 0.125 nan 8.270 nan 0.000 0.389 442 P HA 0.035 nan 4.420 nan 0.000 0.236 442 P C -0.194 177.158 177.300 0.087 0.000 1.177 442 P CA 0.471 63.619 63.100 0.080 0.000 0.773 442 P CB 0.302 32.009 31.700 0.012 0.000 0.878 443 A N 0.925 123.820 122.820 0.126 0.000 2.429 443 A HA 0.256 4.576 4.320 -0.000 0.000 0.242 443 A C 0.493 178.144 177.584 0.111 0.000 1.088 443 A CA 0.274 52.379 52.037 0.114 0.000 0.784 443 A CB -0.501 18.583 19.000 0.140 0.000 1.038 443 A HN 0.100 nan 8.150 nan 0.000 0.501 444 N N -0.067 118.661 118.700 0.046 0.000 2.651 444 N HA 0.323 5.063 4.740 -0.000 0.000 0.277 444 N C -2.989 172.491 175.510 -0.050 0.000 1.787 444 N CA -0.943 52.123 53.050 0.027 0.000 0.818 444 N CB 0.337 38.845 38.487 0.035 0.000 1.316 444 N HN 0.416 nan 8.380 nan 0.000 0.503 445 P HA 0.210 nan 4.420 nan 0.000 0.271 445 P C -0.389 176.808 177.300 -0.171 0.000 1.218 445 P CA -0.155 62.816 63.100 -0.216 0.000 0.780 445 P CB 0.621 32.069 31.700 -0.420 0.000 0.901 446 K N 1.710 122.038 120.400 -0.120 0.000 2.202 446 K HA 0.515 4.835 4.320 -0.000 0.000 0.264 446 K C -0.529 176.008 176.600 -0.105 0.000 1.010 446 K CA -0.389 55.849 56.287 -0.082 0.000 0.940 446 K CB 0.457 32.925 32.500 -0.052 0.000 0.983 446 K HN 0.326 nan 8.250 nan 0.000 0.475 447 I N 1.368 121.895 120.570 -0.072 0.000 2.545 447 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 447 I C -1.061 175.026 176.117 -0.049 0.000 1.040 447 I CA -0.798 60.454 61.300 -0.080 0.000 1.068 447 I CB 2.348 40.293 38.000 -0.091 0.000 1.251 447 I HN 0.880 nan 8.210 nan 0.000 0.424 448 S N 3.057 118.743 115.700 -0.023 0.000 2.603 448 S HA 0.755 5.225 4.470 -0.000 0.000 0.274 448 S C -0.798 173.847 174.600 0.074 0.000 1.168 448 S CA -0.559 57.658 58.200 0.028 0.000 0.963 448 S CB 2.750 65.985 63.200 0.059 0.000 1.078 448 S HN 0.845 nan 8.310 nan 0.000 0.477 449 D N 1.117 121.565 120.400 0.080 0.000 3.717 449 D HA -0.050 4.590 4.640 -0.000 0.000 0.235 449 D C -1.180 175.247 176.300 0.212 0.000 0.650 449 D CA 0.377 54.502 54.000 0.210 0.000 1.143 449 D CB -0.757 40.235 40.800 0.321 0.000 2.246 449 D HN 0.732 nan 8.370 nan 0.000 0.557 450 E N 0.029 120.315 120.200 0.143 0.000 2.199 450 E HA 0.551 4.902 4.350 -0.000 0.000 0.269 450 E C -1.216 175.325 176.600 -0.098 0.000 0.899 450 E CA -0.716 55.638 56.400 -0.075 0.000 0.772 450 E CB 1.496 31.123 29.700 -0.122 0.000 1.155 450 E HN 0.373 nan 8.360 nan 0.000 0.408 451 Y N 1.218 121.337 120.300 -0.302 0.000 2.576 451 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 451 Y C -1.184 174.450 175.900 -0.443 0.000 1.018 451 Y CA -1.353 56.491 58.100 -0.426 0.000 1.050 451 Y CB 1.406 39.494 38.460 -0.620 0.000 1.280 451 Y HN 0.423 nan 8.280 nan 0.000 0.474 452 R N 2.613 122.868 120.500 -0.409 0.000 2.515 452 R HA 0.563 4.903 4.340 -0.000 0.000 0.291 452 R C -2.451 173.542 176.300 -0.512 0.000 1.046 452 R CA -0.565 55.334 56.100 -0.335 0.000 0.914 452 R CB 1.088 31.244 30.300 -0.240 0.000 1.191 452 R HN 0.708 nan 8.270 nan 0.000 0.435 453 F N 4.494 124.430 119.950 -0.023 0.000 2.436 453 F HA 0.527 5.054 4.527 0.000 0.000 0.340 453 F C 0.228 176.000 175.800 -0.047 0.000 1.113 453 F CA -0.612 57.287 58.000 -0.167 0.000 1.022 453 F CB 2.031 40.842 39.000 -0.315 0.000 1.128 453 F HN 0.235 nan 8.300 nan 0.000 0.466 454 V N -0.799 119.179 119.914 0.105 0.000 3.160 454 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 454 V C -0.608 175.546 176.094 0.101 0.000 1.181 454 V CA -0.905 61.456 62.300 0.101 0.000 1.047 454 V CB 1.742 33.608 31.823 0.072 0.000 1.068 454 V HN 0.777 nan 8.190 nan 0.000 0.441 455 T N 0.670 115.302 114.554 0.130 0.000 2.888 455 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 455 T C -0.682 174.159 174.700 0.234 0.000 1.017 455 T CA -0.676 61.545 62.100 0.202 0.000 1.022 455 T CB 1.468 70.501 68.868 0.274 0.000 1.013 455 T HN 0.813 nan 8.240 nan 0.000 0.465 456 L N 2.135 123.499 121.223 0.234 0.000 2.325 456 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 456 L C 0.435 177.292 176.870 -0.020 0.000 1.004 456 L CA -1.072 53.825 54.840 0.095 0.000 0.823 456 L CB 1.889 43.949 42.059 0.002 0.000 1.236 456 L HN 0.684 nan 8.230 nan 0.000 0.415 457 R N 2.478 122.852 120.500 -0.211 0.000 2.401 457 R HA 0.380 4.720 4.340 -0.000 0.000 0.299 457 R C -1.037 175.031 176.300 -0.387 0.000 1.064 457 R CA -0.369 55.313 56.100 -0.697 0.000 1.000 457 R CB 0.926 30.857 30.300 -0.616 0.000 0.973 457 R HN 0.411 nan 8.270 nan 0.000 0.438 458 V N 6.979 126.674 119.914 -0.364 0.000 2.383 458 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 458 V C 0.463 176.446 176.094 -0.184 0.000 1.036 458 V CA -0.694 61.467 62.300 -0.232 0.000 0.889 458 V CB 1.251 32.975 31.823 -0.166 0.000 0.985 458 V HN 0.670 nan 8.190 nan 0.000 0.459 459 I N 3.508 123.993 120.570 -0.141 0.000 2.532 459 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 459 I C 0.902 176.981 176.117 -0.062 0.000 1.014 459 I CA -0.370 60.874 61.300 -0.093 0.000 1.340 459 I CB 0.930 38.886 38.000 -0.073 0.000 1.422 459 I HN 0.692 nan 8.210 nan 0.000 0.528 460 E N 3.175 123.352 120.200 -0.038 0.000 2.608 460 E HA 0.196 4.546 4.350 -0.000 0.000 0.259 460 E C 0.954 177.542 176.600 -0.019 0.000 0.951 460 E CA 1.094 57.483 56.400 -0.019 0.000 0.945 460 E CB 0.260 29.957 29.700 -0.005 0.000 0.916 460 E HN 0.908 nan 8.360 nan 0.000 0.477 461 G N 2.093 110.884 108.800 -0.014 0.000 2.349 461 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 461 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 461 G C 0.860 175.747 174.900 -0.022 0.000 1.044 461 G CA -0.089 45.003 45.100 -0.013 0.000 0.633 461 G HN 1.302 nan 8.290 nan 0.000 0.506 462 G N -0.370 108.405 108.800 -0.041 0.000 2.227 462 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.168 462 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.168 462 G C 0.302 175.149 174.900 -0.088 0.000 1.006 462 G CA 1.052 46.115 45.100 -0.062 0.000 0.684 462 G HN 0.876 nan 8.290 nan 0.000 0.489 466 L N 2.021 123.246 121.223 0.004 0.000 2.513 466 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 466 L C -0.005 176.910 176.870 0.075 0.000 1.187 466 L CA 0.904 55.766 54.840 0.036 0.000 0.895 466 L CB 0.552 42.626 42.059 0.025 0.000 1.147 466 L HN 0.819 nan 8.230 nan 0.000 0.483 467 A N 3.855 126.754 122.820 0.131 0.000 3.658 467 A HA 0.412 4.732 4.320 -0.000 0.000 0.188 467 A C -0.232 177.441 177.584 0.147 0.000 1.601 467 A CA -0.307 51.843 52.037 0.189 0.000 1.765 467 A CB -0.284 18.940 19.000 0.372 0.000 1.546 467 A HN 0.692 nan 8.150 nan 0.000 0.555 468 D N 0.764 121.257 120.400 0.155 0.000 2.472 468 D HA 0.405 5.045 4.640 -0.000 0.000 0.237 468 D C -0.195 176.177 176.300 0.119 0.000 1.141 468 D CA 1.060 55.131 54.000 0.118 0.000 0.875 468 D CB 0.701 41.559 40.800 0.096 0.000 1.192 468 D HN 0.404 nan 8.370 nan 0.000 0.450 469 T N -0.155 114.469 114.554 0.117 0.000 2.982 469 T HA 0.434 4.784 4.350 -0.000 0.000 0.321 469 T C -1.291 173.501 174.700 0.153 0.000 1.229 469 T CA -0.616 61.558 62.100 0.123 0.000 1.044 469 T CB 1.733 70.647 68.868 0.077 0.000 1.184 469 T HN 0.245 nan 8.240 nan 0.000 0.477 470 T N 2.129 116.812 114.554 0.215 0.000 2.861 470 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 470 T C -1.194 173.654 174.700 0.246 0.000 1.003 470 T CA -0.258 62.006 62.100 0.274 0.000 0.977 470 T CB 1.699 70.807 68.868 0.400 0.000 0.996 470 T HN 0.780 nan 8.240 nan 0.000 0.448 471 T N 2.240 116.852 114.554 0.096 0.000 2.982 471 T HA 0.781 5.131 4.350 -0.000 0.000 0.321 471 T C -0.303 174.097 174.700 -0.500 0.000 1.229 471 T CA 0.404 62.330 62.100 -0.290 0.000 1.044 471 T CB 1.147 69.868 68.868 -0.245 0.000 1.184 471 T HN 1.152 nan 8.240 nan 0.000 0.477 472 G N 2.419 110.457 108.800 -1.269 0.000 2.450 472 G HA2 0.414 4.374 3.960 -0.000 0.000 0.273 472 G HA3 0.414 4.374 3.960 -0.000 0.000 0.273 472 G C -1.917 172.445 174.900 -0.897 0.000 1.221 472 G CA -0.571 44.075 45.100 -0.757 0.000 0.900 472 G HN 0.762 nan 8.290 nan 0.000 0.483 473 H N -0.534 118.525 119.070 -0.018 0.000 2.572 473 H HA 0.539 5.095 4.556 -0.000 0.000 0.359 473 H C 0.527 176.056 175.328 0.335 0.000 1.134 473 H CA -0.397 55.733 56.048 0.136 0.000 1.187 473 H CB 2.410 32.224 29.762 0.087 0.000 1.597 473 H HN 0.294 nan 8.280 nan 0.000 0.524 474 I N 0.757 121.585 120.570 0.431 0.000 3.526 474 I HA 0.124 4.294 4.170 -0.000 0.000 0.294 474 I C 1.613 177.879 176.117 0.248 0.000 1.229 474 I CA 0.804 62.334 61.300 0.383 0.000 1.408 474 I CB 0.295 38.492 38.000 0.328 0.000 1.127 474 I HN 0.869 nan 8.210 nan 0.000 0.439 475 G N 1.510 110.438 108.800 0.213 0.000 2.514 475 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.265 475 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.265 475 G C -0.498 174.459 174.900 0.096 0.000 1.150 475 G CA -0.223 44.956 45.100 0.130 0.000 0.959 475 G HN 0.256 nan 8.290 nan 0.000 0.556 476 D N 2.287 122.727 120.400 0.066 0.000 2.317 476 D HA 0.388 5.028 4.640 -0.000 0.000 0.252 476 D C 1.095 177.421 176.300 0.043 0.000 1.174 476 D CA 0.039 54.063 54.000 0.039 0.000 0.866 476 D CB 0.837 41.653 40.800 0.025 0.000 1.127 476 D HN 0.641 nan 8.370 nan 0.000 0.467 477 L N 0.721 121.956 121.223 0.019 0.000 2.480 477 L HA 0.208 4.548 4.340 -0.000 0.000 0.243 477 L C 1.497 178.382 176.870 0.025 0.000 1.315 477 L CA -0.562 54.292 54.840 0.023 0.000 1.231 477 L CB -0.623 41.426 42.059 -0.017 0.000 1.444 477 L HN 0.209 nan 8.230 nan 0.000 0.409 478 T N -2.466 112.107 114.554 0.031 0.000 3.043 478 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 478 T C 0.533 175.252 174.700 0.032 0.000 1.094 478 T CA 0.295 62.413 62.100 0.030 0.000 1.127 478 T CB -0.121 68.762 68.868 0.025 0.000 0.905 478 T HN 0.750 nan 8.240 nan 0.000 0.490 479 E N 1.312 121.532 120.200 0.034 0.000 2.266 479 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 479 E C -3.260 173.358 176.600 0.030 0.000 0.879 479 E CA -3.208 53.209 56.400 0.028 0.000 0.762 479 E CB 1.293 31.006 29.700 0.023 0.000 1.199 479 E HN -0.014 nan 8.360 nan 0.000 0.422 480 P HA 0.002 nan 4.420 nan 0.000 0.265 480 P C -0.935 176.327 177.300 -0.064 0.000 1.187 480 P CA 0.316 63.411 63.100 -0.009 0.000 0.766 480 P CB 0.489 32.211 31.700 0.037 0.000 0.820 481 T N 2.286 116.755 114.554 -0.142 0.000 2.933 481 T HA 0.533 4.883 4.350 -0.000 0.000 0.305 481 T C -0.744 173.692 174.700 -0.440 0.000 1.092 481 T CA -0.294 61.665 62.100 -0.236 0.000 1.008 481 T CB 0.720 69.480 68.868 -0.180 0.000 1.102 481 T HN 0.006 nan 8.240 nan 0.000 0.469 482 F N 1.678 121.383 119.950 -0.409 0.000 2.422 482 F HA 0.753 5.280 4.527 0.000 0.000 0.333 482 F C -0.464 174.931 175.800 -0.674 0.000 1.095 482 F CA -0.919 56.872 58.000 -0.348 0.000 1.038 482 F CB 1.112 39.959 39.000 -0.254 0.000 1.156 482 F HN 0.446 nan 8.300 nan 0.000 0.483 483 F N 0.622 120.620 119.950 0.079 0.000 2.569 483 F HA 0.641 5.168 4.527 0.000 0.000 0.312 483 F C 0.368 176.192 175.800 0.040 0.000 1.109 483 F CA -1.141 56.850 58.000 -0.016 0.000 0.919 483 F CB 1.844 40.694 39.000 -0.249 0.000 1.211 483 F HN 0.513 nan 8.300 nan 0.000 0.446 484 G N 1.849 110.800 108.800 0.252 0.000 2.410 484 G HA2 0.689 4.649 3.960 -0.000 0.000 0.330 484 G HA3 0.689 4.649 3.960 -0.000 0.000 0.330 484 G C -2.155 172.930 174.900 0.308 0.000 1.142 484 G CA -0.650 44.594 45.100 0.240 0.000 0.902 484 G HN 0.535 nan 8.290 nan 0.000 0.491 485 L N 0.298 121.727 121.223 0.343 0.000 2.493 485 L HA 0.635 4.975 4.340 -0.000 0.000 0.265 485 L C -0.325 176.738 176.870 0.322 0.000 0.954 485 L CA -0.361 54.681 54.840 0.337 0.000 0.844 485 L CB 2.366 44.663 42.059 0.396 0.000 1.302 485 L HN 0.458 nan 8.230 nan 0.000 0.405 486 T N 4.275 118.962 114.554 0.222 0.000 2.758 486 T HA 0.786 5.136 4.350 -0.000 0.000 0.285 486 T C -0.231 174.530 174.700 0.101 0.000 0.981 486 T CA -0.139 62.058 62.100 0.161 0.000 0.965 486 T CB 1.087 70.016 68.868 0.102 0.000 0.927 486 T HN 0.791 nan 8.240 nan 0.000 0.448 487 A N 3.301 126.154 122.820 0.055 0.000 2.260 487 A HA 0.539 4.859 4.320 -0.000 0.000 0.314 487 A C -0.576 176.747 177.584 -0.435 0.000 1.257 487 A CA -0.513 51.412 52.037 -0.187 0.000 0.871 487 A CB 0.037 18.908 19.000 -0.215 0.000 1.166 487 A HN 0.934 nan 8.150 nan 0.000 0.522 488 H N 2.086 120.913 119.070 -0.405 0.000 2.541 488 H HA 0.486 5.042 4.556 -0.000 0.000 0.316 488 H C -1.301 173.742 175.328 -0.474 0.000 1.043 488 H CA -0.381 55.428 56.048 -0.399 0.000 1.232 488 H CB 0.373 30.034 29.762 -0.168 0.000 1.406 488 H HN 0.564 nan 8.280 nan 0.000 0.469 489 Y N 3.699 123.541 120.300 -0.764 0.000 2.971 489 Y HA 0.098 4.648 4.550 -0.000 0.000 0.384 489 Y C 0.734 176.366 175.900 -0.446 0.000 1.166 489 Y CA -0.530 57.062 58.100 -0.847 0.000 1.973 489 Y CB -1.186 36.938 38.460 -0.560 0.000 2.082 489 Y HN 0.589 nan 8.280 nan 0.000 0.420 490 T N 1.166 115.678 114.554 -0.070 0.000 2.819 490 T HA -0.144 4.206 4.350 -0.000 0.000 0.282 490 T C 0.096 174.958 174.700 0.270 0.000 1.013 490 T CA 0.453 62.684 62.100 0.218 0.000 1.159 490 T CB 0.096 69.156 68.868 0.320 0.000 1.007 490 T HN 0.319 nan 8.240 nan 0.000 0.514 491 D N 1.662 122.177 120.400 0.193 0.000 2.232 491 D HA 0.553 5.193 4.640 -0.000 0.000 0.242 491 D C -0.499 175.883 176.300 0.136 0.000 1.093 491 D CA -0.371 53.731 54.000 0.170 0.000 0.845 491 D CB 0.927 41.800 40.800 0.121 0.000 1.124 491 D HN 0.650 nan 8.370 nan 0.000 0.467 492 A N 4.017 126.907 122.820 0.116 0.000 2.423 492 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 492 A C -2.633 174.988 177.584 0.060 0.000 1.104 492 A CA -1.604 50.483 52.037 0.083 0.000 0.757 492 A CB 1.264 20.310 19.000 0.076 0.000 1.313 492 A HN 0.426 nan 8.150 nan 0.000 0.423 493 P HA 0.347 nan 4.420 nan 0.000 0.267 493 P C 0.992 178.308 177.300 0.027 0.000 1.205 493 P CA 1.907 65.030 63.100 0.038 0.000 0.765 493 P CB 0.827 32.547 31.700 0.033 0.000 0.828 494 G N 1.891 110.704 108.800 0.022 0.000 2.284 494 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 494 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 494 G C 0.329 175.226 174.900 -0.005 0.000 1.009 494 G CA -0.173 44.931 45.100 0.007 0.000 0.625 494 G HN 0.572 nan 8.290 nan 0.000 0.501 495 T N 1.783 116.339 114.554 0.003 0.000 2.867 495 T HA 0.356 4.706 4.350 -0.000 0.000 0.297 495 T C 1.409 176.104 174.700 -0.008 0.000 0.989 495 T CA 0.837 62.926 62.100 -0.017 0.000 1.159 495 T CB 1.546 70.435 68.868 0.035 0.000 0.928 495 T HN 0.493 nan 8.240 nan 0.000 0.538 496 L N 3.347 124.546 121.223 -0.040 0.000 2.262 496 L HA 0.311 4.651 4.340 -0.000 0.000 0.197 496 L C 0.471 177.342 176.870 0.001 0.000 1.073 496 L CA 1.335 56.167 54.840 -0.014 0.000 0.800 496 L CB 0.206 42.254 42.059 -0.019 0.000 0.987 496 L HN 0.916 nan 8.230 nan 0.000 0.470 497 D N -4.108 116.275 120.400 -0.027 0.000 2.865 497 D HA 0.242 4.882 4.640 -0.000 0.000 0.343 497 D C -1.375 174.921 176.300 -0.006 0.000 1.372 497 D CA -0.603 53.420 54.000 0.039 0.000 0.862 497 D CB 0.341 41.154 40.800 0.022 0.000 1.425 497 D HN -0.116 nan 8.370 nan 0.000 0.501 498 Y N -1.223 119.057 120.300 -0.034 0.000 2.536 498 Y HA 0.562 5.112 4.550 0.000 0.000 0.347 498 Y C -0.084 175.858 175.900 0.070 0.000 1.000 498 Y CA -0.610 57.525 58.100 0.058 0.000 1.051 498 Y CB 2.228 40.748 38.460 0.100 0.000 1.259 498 Y HN 0.287 nan 8.280 nan 0.000 0.468 499 H N 0.422 119.557 119.070 0.108 0.000 2.621 499 H HA 0.809 5.365 4.556 0.000 0.000 0.360 499 H C -1.008 174.393 175.328 0.121 0.000 1.163 499 H CA -1.111 54.979 56.048 0.070 0.000 1.194 499 H CB 2.140 31.915 29.762 0.021 0.000 1.649 499 H HN 0.762 nan 8.280 nan 0.000 0.532 500 A N 2.542 125.471 122.820 0.183 0.000 2.324 500 A HA 0.571 4.891 4.320 -0.000 0.000 0.330 500 A C -1.252 176.461 177.584 0.216 0.000 1.165 500 A CA -0.478 51.627 52.037 0.115 0.000 0.813 500 A CB 1.004 19.969 19.000 -0.059 0.000 1.197 500 A HN 0.444 nan 8.150 nan 0.000 0.484 501 L N 1.350 122.693 121.223 0.199 0.000 2.434 501 L HA 0.822 5.162 4.340 -0.000 0.000 0.260 501 L C -0.095 176.830 176.870 0.091 0.000 0.983 501 L CA 0.102 55.073 54.840 0.219 0.000 0.820 501 L CB 2.369 44.588 42.059 0.266 0.000 1.361 501 L HN 0.882 nan 8.230 nan 0.000 0.410 502 G N 4.322 113.156 108.800 0.056 0.000 2.609 502 G HA2 0.645 4.605 3.960 -0.000 0.000 0.308 502 G HA3 0.645 4.605 3.960 -0.000 0.000 0.308 502 G C -1.754 173.049 174.900 -0.161 0.000 1.369 502 G CA -0.481 44.502 45.100 -0.194 0.000 0.958 502 G HN 0.561 nan 8.290 nan 0.000 0.499 503 L N 2.337 123.375 121.223 -0.309 0.000 2.333 503 L HA 0.651 4.991 4.340 -0.000 0.000 0.280 503 L C -0.549 176.229 176.870 -0.153 0.000 1.004 503 L CA -1.117 53.647 54.840 -0.128 0.000 0.820 503 L CB 2.170 44.164 42.059 -0.109 0.000 1.247 503 L HN 0.185 nan 8.230 nan 0.000 0.416 504 V N 2.406 122.368 119.914 0.080 0.000 2.735 504 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 504 V C -1.411 174.880 176.094 0.328 0.000 1.061 504 V CA -0.816 61.583 62.300 0.165 0.000 0.913 504 V CB 2.287 34.285 31.823 0.292 0.000 1.005 504 V HN 0.556 nan 8.190 nan 0.000 0.428 505 Y N 2.902 123.239 120.300 0.062 0.000 2.346 505 Y HA 0.821 5.371 4.550 -0.000 0.000 0.332 505 Y C -0.225 175.626 175.900 -0.080 0.000 0.985 505 Y CA -0.188 57.932 58.100 0.034 0.000 1.112 505 Y CB 1.542 39.988 38.460 -0.023 0.000 1.170 505 Y HN 0.934 nan 8.280 nan 0.000 0.447 506 A N 4.126 126.609 122.820 -0.562 0.000 2.552 506 A HA 0.790 5.110 4.320 -0.000 0.000 0.288 506 A C -2.466 174.674 177.584 -0.741 0.000 1.193 506 A CA -0.723 51.008 52.037 -0.510 0.000 0.713 506 A CB 1.157 19.938 19.000 -0.366 0.000 1.305 506 A HN 0.665 nan 8.150 nan 0.000 0.424 507 Y N -0.495 119.662 120.300 -0.238 0.000 2.376 507 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 507 Y C -0.049 175.738 175.900 -0.188 0.000 0.965 507 Y CA -0.647 57.332 58.100 -0.201 0.000 1.078 507 Y CB 2.188 40.572 38.460 -0.127 0.000 1.193 507 Y HN 0.353 nan 8.280 nan 0.000 0.452 508 V N 3.560 123.425 119.914 -0.080 0.000 2.385 508 V HA 0.137 4.257 4.120 -0.000 0.000 0.269 508 V C 0.040 176.040 176.094 -0.157 0.000 1.043 508 V CA -0.727 61.460 62.300 -0.187 0.000 0.906 508 V CB 1.055 32.696 31.823 -0.302 0.000 0.995 508 V HN 0.709 nan 8.190 nan 0.000 0.467 509 E N 5.451 125.565 120.200 -0.143 0.000 2.046 509 E HA 0.252 4.602 4.350 -0.000 0.000 0.279 509 E C 0.086 176.600 176.600 -0.142 0.000 0.989 509 E CA -0.567 55.763 56.400 -0.117 0.000 0.798 509 E CB 0.642 30.291 29.700 -0.086 0.000 1.086 509 E HN 0.543 nan 8.360 nan 0.000 0.399 510 R N 2.442 122.859 120.500 -0.139 0.000 2.594 510 R HA -0.043 4.297 4.340 -0.000 0.000 0.272 510 R C 1.148 177.395 176.300 -0.089 0.000 1.074 510 R CA -0.003 56.022 56.100 -0.126 0.000 1.105 510 R CB 0.565 30.793 30.300 -0.119 0.000 1.008 510 R HN 0.568 nan 8.270 nan 0.000 0.472 511 D N 1.744 122.103 120.400 -0.068 0.000 2.228 511 D HA -0.242 4.398 4.640 -0.000 0.000 0.203 511 D C 0.726 176.991 176.300 -0.059 0.000 0.988 511 D CA 1.380 55.353 54.000 -0.045 0.000 0.864 511 D CB -0.275 40.521 40.800 -0.006 0.000 0.928 511 D HN 0.694 nan 8.370 nan 0.000 0.469 512 D N -0.928 119.417 120.400 -0.091 0.000 2.336 512 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 512 D C 1.732 177.987 176.300 -0.075 0.000 1.061 512 D CA 0.793 54.728 54.000 -0.108 0.000 0.875 512 D CB -0.245 40.446 40.800 -0.181 0.000 0.904 512 D HN 0.413 nan 8.370 nan 0.000 0.525 513 G N -0.365 108.397 108.800 -0.063 0.000 2.253 513 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 513 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 513 G C 0.334 175.209 174.900 -0.041 0.000 0.998 513 G CA 0.175 45.244 45.100 -0.051 0.000 0.621 513 G HN 0.407 nan 8.290 nan 0.000 0.524 514 V N 1.179 121.076 119.914 -0.028 0.000 2.788 514 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 514 V C 0.761 176.849 176.094 -0.009 0.000 1.069 514 V CA 0.850 63.161 62.300 0.017 0.000 1.173 514 V CB 1.301 33.162 31.823 0.064 0.000 0.925 514 V HN 0.372 nan 8.190 nan 0.000 0.492 515 K N 5.193 125.609 120.400 0.027 0.000 2.394 515 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 515 K C -0.882 175.767 176.600 0.081 0.000 0.967 515 K CA -0.256 56.039 56.287 0.013 0.000 0.855 515 K CB 1.388 33.839 32.500 -0.082 0.000 1.101 515 K HN 0.522 nan 8.250 nan 0.000 0.433 516 I N 5.638 126.145 120.570 -0.104 0.000 2.304 516 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 516 I C -2.192 173.809 176.117 -0.193 0.000 1.018 516 I CA -2.504 58.561 61.300 -0.392 0.000 1.260 516 I CB 1.189 38.737 38.000 -0.753 0.000 1.390 516 I HN 0.276 nan 8.210 nan 0.000 0.475 517 P HA 0.301 nan 4.420 nan 0.000 0.281 517 P C -0.758 176.364 177.300 -0.298 0.000 1.252 517 P CA -0.089 62.764 63.100 -0.411 0.000 0.778 517 P CB 0.566 32.178 31.700 -0.146 0.000 0.895 518 I N 0.356 120.700 120.570 -0.377 0.000 2.785 518 I HA 0.791 4.961 4.170 -0.000 0.000 0.302 518 I C -0.875 175.260 176.117 0.031 0.000 1.069 518 I CA -1.120 60.120 61.300 -0.100 0.000 1.045 518 I CB 2.610 40.619 38.000 0.015 0.000 1.236 518 I HN 0.371 nan 8.210 nan 0.000 0.429 519 W N 4.125 125.450 121.300 0.041 0.000 3.033 519 W HA 0.814 5.474 4.660 -0.000 0.000 0.336 519 W C -2.682 173.889 176.519 0.086 0.000 1.173 519 W CA -1.298 56.119 57.345 0.119 0.000 1.185 519 W CB 1.471 30.984 29.460 0.089 0.000 1.425 519 W HN 0.622 nan 8.180 nan 0.000 0.536 520 L N 2.631 124.028 121.223 0.290 0.000 2.422 520 L HA 0.852 5.192 4.340 -0.000 0.000 0.264 520 L C -1.068 175.986 176.870 0.306 0.000 0.984 520 L CA -0.546 54.289 54.840 -0.008 0.000 0.819 520 L CB 1.873 43.699 42.059 -0.388 0.000 1.330 520 L HN 0.670 nan 8.230 nan 0.000 0.410 521 A N 3.657 126.661 122.820 0.307 0.000 2.355 521 A HA 0.983 5.303 4.320 -0.000 0.000 0.317 521 A C -1.174 176.619 177.584 0.348 0.000 1.094 521 A CA 0.007 52.223 52.037 0.298 0.000 0.764 521 A CB 1.527 20.653 19.000 0.210 0.000 1.230 521 A HN 1.197 nan 8.150 nan 0.000 0.448 522 A N 1.938 124.943 122.820 0.308 0.000 2.402 522 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 522 A C -0.801 176.921 177.584 0.230 0.000 1.051 522 A CA -0.321 51.839 52.037 0.205 0.000 0.716 522 A CB 0.971 20.069 19.000 0.164 0.000 1.223 522 A HN 0.876 nan 8.150 nan 0.000 0.425 523 E N 4.321 124.620 120.200 0.164 0.000 2.145 523 E HA 0.539 4.889 4.350 -0.000 0.000 0.262 523 E C -2.641 173.988 176.600 0.048 0.000 0.883 523 E CA -1.989 54.513 56.400 0.171 0.000 0.748 523 E CB 1.652 31.476 29.700 0.206 0.000 1.140 523 E HN 0.386 nan 8.360 nan 0.000 0.417 527 S N 0.997 116.547 115.700 -0.250 0.000 2.546 527 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 527 S C -1.508 172.984 174.600 -0.180 0.000 1.140 527 S CA -0.523 57.556 58.200 -0.201 0.000 0.920 527 S CB 1.768 64.900 63.200 -0.113 0.000 1.083 527 S HN 0.783 nan 8.310 nan 0.000 0.476 528 V N 6.074 125.858 119.914 -0.216 0.000 2.350 528 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 528 V C 0.020 176.047 176.094 -0.111 0.000 1.028 528 V CA -0.496 61.660 62.300 -0.240 0.000 0.860 528 V CB 0.765 32.340 31.823 -0.415 0.000 0.990 528 V HN 0.792 nan 8.190 nan 0.000 0.453 529 L N 4.184 125.370 121.223 -0.063 0.000 2.399 529 L HA 0.600 4.940 4.340 -0.000 0.000 0.265 529 L C 0.706 177.546 176.870 -0.050 0.000 1.089 529 L CA -0.121 54.695 54.840 -0.040 0.000 0.802 529 L CB 1.711 43.751 42.059 -0.032 0.000 1.180 529 L HN 0.770 nan 8.230 nan 0.000 0.454 530 S N -0.147 115.521 115.700 -0.055 0.000 2.651 530 S HA 0.303 4.773 4.470 -0.000 0.000 0.291 530 S C -0.296 174.222 174.600 -0.137 0.000 1.141 530 S CA -0.930 57.229 58.200 -0.068 0.000 1.027 530 S CB 1.467 64.641 63.200 -0.043 0.000 1.043 530 S HN 0.578 nan 8.310 nan 0.000 0.530 531 N N 1.248 119.833 118.700 -0.193 0.000 2.438 531 N HA 0.080 4.820 4.740 -0.000 0.000 0.267 531 N C 0.922 176.056 175.510 -0.626 0.000 1.222 531 N CA 0.335 53.165 53.050 -0.366 0.000 0.930 531 N CB 0.626 38.886 38.487 -0.378 0.000 1.083 531 N HN 0.810 nan 8.380 nan 0.000 0.476 532 T N 0.895 115.156 114.554 -0.488 0.000 3.069 532 T HA 0.135 4.485 4.350 -0.000 0.000 0.252 532 T C -0.172 174.343 174.700 -0.309 0.000 1.053 532 T CA -0.300 61.573 62.100 -0.379 0.000 0.964 532 T CB -0.726 68.071 68.868 -0.119 0.000 1.005 532 T HN 0.527 nan 8.240 nan 0.000 0.532 533 Y N 1.021 121.305 120.300 -0.027 0.000 2.916 533 Y HA -0.206 4.344 4.550 -0.000 0.000 0.095 533 Y C 0.309 176.181 175.900 -0.046 0.000 2.013 533 Y CA -0.295 57.783 58.100 -0.036 0.000 1.039 533 Y CB -2.728 35.710 38.460 -0.037 0.000 1.689 533 Y HN 0.160 nan 8.280 nan 0.000 0.322 534 T N 2.110 116.681 114.554 0.028 0.000 2.902 534 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 534 T C 0.889 175.597 174.700 0.012 0.000 1.012 534 T CA -0.503 61.596 62.100 -0.002 0.000 1.151 534 T CB 1.062 69.905 68.868 -0.042 0.000 0.946 534 T HN 0.343 nan 8.240 nan 0.000 0.542 538 D N 1.032 121.379 120.400 -0.088 0.000 2.123 538 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 538 D C 1.594 177.865 176.300 -0.049 0.000 0.992 538 D CA 1.631 55.580 54.000 -0.084 0.000 0.833 538 D CB 0.341 41.078 40.800 -0.105 0.000 0.954 538 D HN 0.446 nan 8.370 nan 0.000 0.455 539 Q N 1.011 120.788 119.800 -0.039 0.000 2.077 539 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 539 Q C 1.259 177.256 176.000 -0.006 0.000 0.989 539 Q CA 1.807 57.599 55.803 -0.019 0.000 0.853 539 Q CB -0.368 28.361 28.738 -0.016 0.000 0.907 539 Q HN 0.197 nan 8.270 nan 0.000 0.418 540 D N -1.135 119.259 120.400 -0.010 0.000 2.144 540 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 540 D C 1.880 178.186 176.300 0.009 0.000 0.978 540 D CA 1.088 55.090 54.000 0.003 0.000 0.833 540 D CB -0.217 40.581 40.800 -0.003 0.000 0.961 540 D HN 0.144 nan 8.370 nan 0.000 0.470 541 V N 0.817 120.723 119.914 -0.013 0.000 2.407 541 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 541 V C 2.376 178.478 176.094 0.015 0.000 1.055 541 V CA 1.422 63.711 62.300 -0.019 0.000 1.049 541 V CB -0.366 31.421 31.823 -0.060 0.000 0.662 541 V HN 0.196 nan 8.190 nan 0.000 0.455 542 K N 0.212 120.621 120.400 0.015 0.000 2.025 542 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 542 K C 2.062 178.703 176.600 0.068 0.000 1.049 542 K CA 1.540 57.850 56.287 0.039 0.000 0.933 542 K CB -0.179 32.334 32.500 0.021 0.000 0.714 542 K HN 0.472 nan 8.250 nan 0.000 0.438 543 N N 1.531 120.264 118.700 0.056 0.000 2.061 543 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 543 N C 1.834 177.410 175.510 0.109 0.000 1.030 543 N CA 0.992 54.082 53.050 0.067 0.000 0.856 543 N CB -0.528 37.989 38.487 0.049 0.000 1.023 543 N HN 0.109 nan 8.380 nan 0.000 0.424 544 L N 1.702 123.002 121.223 0.129 0.000 2.012 544 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 544 L C 2.176 179.254 176.870 0.346 0.000 1.073 544 L CA 1.220 56.190 54.840 0.216 0.000 0.748 544 L CB -0.773 41.399 42.059 0.188 0.000 0.891 544 L HN 0.140 nan 8.230 nan 0.000 0.431 545 I N -0.728 120.038 120.570 0.327 0.000 2.264 545 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 545 I C 1.985 178.293 176.117 0.319 0.000 1.111 545 I CA 1.220 62.779 61.300 0.430 0.000 1.382 545 I CB -0.487 37.692 38.000 0.298 0.000 1.060 545 I HN 0.285 nan 8.210 nan 0.000 0.418 546 D N 0.864 121.384 120.400 0.199 0.000 2.117 546 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 546 D C 2.399 178.762 176.300 0.105 0.000 0.982 546 D CA 1.121 55.199 54.000 0.131 0.000 0.828 546 D CB -0.266 40.586 40.800 0.085 0.000 0.967 546 D HN 0.282 nan 8.370 nan 0.000 0.464 547 L N -0.045 121.245 121.223 0.112 0.000 2.013 547 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 547 L C 2.506 179.393 176.870 0.028 0.000 1.073 547 L CA 1.327 56.206 54.840 0.066 0.000 0.753 547 L CB -0.685 41.425 42.059 0.085 0.000 0.890 547 L HN 0.085 nan 8.230 nan 0.000 0.432 548 Y N 1.182 121.437 120.300 -0.075 0.000 2.081 548 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 548 Y C 2.629 178.445 175.900 -0.141 0.000 1.163 548 Y CA 1.910 59.862 58.100 -0.247 0.000 1.135 548 Y CB -0.127 38.033 38.460 -0.500 0.000 0.970 548 Y HN 0.018 nan 8.280 nan 0.000 0.498 549 K N 0.147 120.587 120.400 0.066 0.000 2.057 549 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 549 K C 1.834 178.366 176.600 -0.114 0.000 1.049 549 K CA 1.886 58.147 56.287 -0.044 0.000 0.931 549 K CB -0.201 32.306 32.500 0.012 0.000 0.714 549 K HN 0.276 nan 8.250 nan 0.000 0.440 550 K N 0.878 121.234 120.400 -0.074 0.000 2.574 550 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 550 K C -0.063 176.466 176.600 -0.118 0.000 1.035 550 K CA 0.413 56.655 56.287 -0.075 0.000 0.982 550 K CB 0.155 32.632 32.500 -0.039 0.000 0.795 550 K HN 0.056 nan 8.250 nan 0.000 0.491 551 K N 0.692 120.973 120.400 -0.200 0.000 3.209 551 K HA -0.178 4.142 4.320 -0.000 0.000 0.289 551 K C -0.515 175.987 176.600 -0.163 0.000 1.191 551 K CA 0.856 56.996 56.287 -0.244 0.000 0.851 551 K CB -1.531 30.853 32.500 -0.193 0.000 1.242 551 K HN 0.255 nan 8.250 nan 0.000 0.480 552 D N 1.378 121.709 120.400 -0.116 0.000 2.551 552 D HA 0.077 4.717 4.640 -0.000 0.000 0.223 552 D C 1.185 177.452 176.300 -0.055 0.000 1.144 552 D CA -0.171 53.789 54.000 -0.067 0.000 1.025 552 D CB 0.423 41.202 40.800 -0.034 0.000 1.085 552 D HN 0.011 nan 8.370 nan 0.000 0.506 553 R N 1.524 121.984 120.500 -0.067 0.000 2.189 553 R HA -0.084 4.256 4.340 -0.000 0.000 0.223 553 R C 1.667 177.960 176.300 -0.012 0.000 1.092 553 R CA 0.350 56.422 56.100 -0.046 0.000 0.989 553 R CB -0.187 30.080 30.300 -0.055 0.000 0.876 553 R HN 0.558 nan 8.270 nan 0.000 0.457 554 E N 1.135 121.327 120.200 -0.013 0.000 2.158 554 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 554 E C 1.318 177.923 176.600 0.009 0.000 0.982 554 E CA 0.729 57.128 56.400 -0.002 0.000 0.823 554 E CB 0.269 29.965 29.700 -0.008 0.000 0.766 554 E HN 0.200 nan 8.360 nan 0.000 0.468 555 K N 0.214 120.620 120.400 0.010 0.000 2.137 555 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 555 K C 2.189 178.815 176.600 0.044 0.000 1.052 555 K CA 0.512 56.812 56.287 0.022 0.000 0.961 555 K CB 0.065 32.576 32.500 0.019 0.000 0.741 555 K HN 0.166 nan 8.250 nan 0.000 0.452 556 I N 1.956 122.558 120.570 0.055 0.000 2.208 556 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 556 I C 1.822 177.993 176.117 0.090 0.000 1.097 556 I CA 1.130 62.492 61.300 0.103 0.000 1.363 556 I CB -0.276 37.792 38.000 0.114 0.000 1.051 556 I HN 0.181 nan 8.210 nan 0.000 0.413 557 N N 0.962 119.697 118.700 0.058 0.000 2.084 557 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 557 N C 1.914 177.445 175.510 0.035 0.000 1.030 557 N CA 1.658 54.734 53.050 0.044 0.000 0.849 557 N CB -0.512 37.991 38.487 0.027 0.000 1.012 557 N HN 0.360 nan 8.380 nan 0.000 0.423 558 A N 0.403 123.241 122.820 0.029 0.000 1.883 558 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 558 A C 2.380 179.979 177.584 0.025 0.000 1.186 558 A CA 2.331 54.381 52.037 0.021 0.000 0.624 558 A CB -1.222 17.788 19.000 0.017 0.000 0.822 558 A HN 0.356 nan 8.150 nan 0.000 0.444 559 T N -0.210 114.366 114.554 0.036 0.000 2.708 559 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 559 T C 2.041 176.762 174.700 0.034 0.000 1.037 559 T CA 1.909 64.031 62.100 0.037 0.000 1.146 559 T CB -0.752 68.149 68.868 0.055 0.000 0.865 559 T HN 0.578 nan 8.240 nan 0.000 0.435 560 T N 1.997 116.579 114.554 0.048 0.000 2.624 560 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 560 T C 1.937 176.649 174.700 0.021 0.000 1.041 560 T CA 1.667 63.790 62.100 0.039 0.000 1.159 560 T CB -0.299 68.599 68.868 0.051 0.000 0.863 560 T HN 0.412 nan 8.240 nan 0.000 0.434 561 K N 1.381 121.793 120.400 0.019 0.000 2.063 561 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 561 K C 1.300 177.902 176.600 0.004 0.000 1.048 561 K CA 0.946 57.239 56.287 0.010 0.000 0.928 561 K CB -0.316 32.189 32.500 0.009 0.000 0.713 561 K HN 0.368 nan 8.250 nan 0.000 0.442 565 N N 1.232 119.920 118.700 -0.020 0.000 2.120 565 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 565 N C 1.714 177.199 175.510 -0.042 0.000 1.024 565 N CA 1.998 55.032 53.050 -0.027 0.000 0.852 565 N CB -0.118 38.356 38.487 -0.023 0.000 1.003 565 N HN 0.210 nan 8.380 nan 0.000 0.424 566 S N 0.792 116.464 115.700 -0.046 0.000 2.368 566 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 566 S C 2.075 176.613 174.600 -0.104 0.000 1.029 566 S CA 0.571 58.732 58.200 -0.065 0.000 0.988 566 S CB -0.117 63.053 63.200 -0.051 0.000 0.838 566 S HN 0.249 nan 8.310 nan 0.000 0.462 567 L N 1.045 122.207 121.223 -0.102 0.000 2.056 567 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 567 L C 2.695 179.474 176.870 -0.152 0.000 1.078 567 L CA 1.122 55.863 54.840 -0.166 0.000 0.749 567 L CB -0.524 41.490 42.059 -0.074 0.000 0.901 567 L HN 0.309 nan 8.230 nan 0.000 0.433 568 Q N -0.232 119.523 119.800 -0.075 0.000 2.152 568 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 568 Q C 2.098 178.060 176.000 -0.063 0.000 0.985 568 Q CA 2.027 57.802 55.803 -0.048 0.000 0.863 568 Q CB -0.010 28.711 28.738 -0.028 0.000 0.904 568 Q HN 0.342 nan 8.270 nan 0.000 0.422 569 E N 0.921 121.072 120.200 -0.081 0.000 2.047 569 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 569 E C 1.453 177.994 176.600 -0.099 0.000 0.987 569 E CA 1.536 57.892 56.400 -0.075 0.000 0.799 569 E CB 0.048 29.704 29.700 -0.072 0.000 0.752 569 E HN 0.157 nan 8.360 nan 0.000 0.449 570 K N 0.009 120.291 120.400 -0.197 0.000 2.152 570 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 570 K C 2.200 178.682 176.600 -0.197 0.000 1.048 570 K CA 1.528 57.632 56.287 -0.306 0.000 0.933 570 K CB -0.237 31.814 32.500 -0.747 0.000 0.721 570 K HN 0.241 nan 8.250 nan 0.000 0.447 571 I N 1.256 121.744 120.570 -0.136 0.000 2.226 571 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 571 I C 1.553 177.703 176.117 0.056 0.000 1.100 571 I CA 1.174 62.512 61.300 0.064 0.000 1.374 571 I CB -0.309 37.731 38.000 0.066 0.000 1.057 571 I HN 0.165 nan 8.210 nan 0.000 0.413 572 D N 0.854 121.261 120.400 0.013 0.000 2.190 572 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 572 D C 2.033 178.352 176.300 0.033 0.000 0.992 572 D CA 1.374 55.384 54.000 0.017 0.000 0.854 572 D CB -0.160 40.640 40.800 -0.000 0.000 0.936 572 D HN 0.482 nan 8.370 nan 0.000 0.462 573 E N 0.013 120.237 120.200 0.040 0.000 2.190 573 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 573 E C 2.084 178.738 176.600 0.090 0.000 0.978 573 E CA 0.496 56.931 56.400 0.059 0.000 0.839 573 E CB 0.093 29.830 29.700 0.062 0.000 0.787 573 E HN 0.162 nan 8.360 nan 0.000 0.473 574 A N 1.748 124.646 122.820 0.129 0.000 1.933 574 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 574 A C 1.931 179.571 177.584 0.093 0.000 1.175 574 A CA 1.165 53.292 52.037 0.151 0.000 0.628 574 A CB -0.231 18.907 19.000 0.231 0.000 0.814 574 A HN 0.066 nan 8.150 nan 0.000 0.444 575 E N -0.145 120.099 120.200 0.074 0.000 2.204 575 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 575 E C 2.047 178.671 176.600 0.040 0.000 0.989 575 E CA 1.134 57.562 56.400 0.048 0.000 0.824 575 E CB -0.249 29.474 29.700 0.038 0.000 0.756 575 E HN 0.792 nan 8.360 nan 0.000 0.477 576 Q N 0.080 119.908 119.800 0.045 0.000 2.137 576 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 576 Q C 2.391 178.416 176.000 0.041 0.000 0.960 576 Q CA 0.534 56.360 55.803 0.038 0.000 0.847 576 Q CB 0.109 28.870 28.738 0.039 0.000 0.915 576 Q HN 0.237 nan 8.270 nan 0.000 0.448 577 L N 0.086 121.342 121.223 0.054 0.000 2.056 577 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 577 L C 2.259 179.154 176.870 0.042 0.000 1.078 577 L CA 0.447 55.321 54.840 0.057 0.000 0.749 577 L CB -0.349 41.758 42.059 0.080 0.000 0.901 577 L HN 0.284 nan 8.230 nan 0.000 0.433 578 L N 0.227 121.473 121.223 0.037 0.000 2.079 578 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 578 L C 2.556 179.433 176.870 0.012 0.000 1.081 578 L CA 2.004 56.855 54.840 0.018 0.000 0.752 578 L CB -0.779 41.288 42.059 0.014 0.000 0.896 578 L HN 0.169 nan 8.230 nan 0.000 0.433 579 A N -0.501 122.329 122.820 0.017 0.000 1.841 579 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 579 A C 2.276 179.867 177.584 0.011 0.000 1.195 579 A CA 1.864 53.908 52.037 0.012 0.000 0.611 579 A CB -0.513 18.496 19.000 0.015 0.000 0.835 579 A HN 0.469 nan 8.150 nan 0.000 0.443 580 K N -0.150 120.260 120.400 0.017 0.000 2.063 580 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 580 K C 2.296 178.902 176.600 0.010 0.000 1.048 580 K CA 1.251 57.548 56.287 0.016 0.000 0.928 580 K CB -0.422 32.092 32.500 0.023 0.000 0.713 580 K HN 0.448 nan 8.250 nan 0.000 0.442 581 A N 2.230 125.056 122.820 0.009 0.000 1.883 581 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 581 A C 2.008 179.584 177.584 -0.013 0.000 1.186 581 A CA 1.549 53.584 52.037 -0.003 0.000 0.624 581 A CB -0.282 18.712 19.000 -0.010 0.000 0.822 581 A HN 0.189 nan 8.150 nan 0.000 0.444 582 K N -0.260 120.134 120.400 -0.010 0.000 2.025 582 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 582 K C 1.520 178.115 176.600 -0.008 0.000 1.049 582 K CA 0.624 56.904 56.287 -0.012 0.000 0.933 582 K CB -0.822 31.672 32.500 -0.010 0.000 0.714 582 K HN 0.459 nan 8.250 nan 0.000 0.438 586 N N 1.424 120.108 118.700 -0.027 0.000 2.527 586 N HA 0.132 4.872 4.740 -0.000 0.000 0.236 586 N C 0.768 176.235 175.510 -0.072 0.000 0.999 586 N CA 0.025 53.052 53.050 -0.038 0.000 0.935 586 N CB 0.886 39.357 38.487 -0.026 0.000 1.132 586 N HN 0.225 nan 8.380 nan 0.000 0.511 587 E N 2.871 123.024 120.200 -0.077 0.000 2.085 587 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 587 E C 0.811 177.296 176.600 -0.192 0.000 0.994 587 E CA 1.203 57.541 56.400 -0.104 0.000 0.801 587 E CB 0.040 29.693 29.700 -0.078 0.000 0.743 587 E HN 0.670 nan 8.360 nan 0.000 0.453 588 N N 1.306 119.855 118.700 -0.250 0.000 2.106 588 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 588 N C 2.058 177.087 175.510 -0.803 0.000 1.029 588 N CA 1.197 53.912 53.050 -0.559 0.000 0.848 588 N CB -0.222 38.001 38.487 -0.440 0.000 1.007 588 N HN 0.105 nan 8.380 nan 0.000 0.423 589 A N 2.236 124.841 122.820 -0.358 0.000 1.892 589 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 589 A C 2.316 179.821 177.584 -0.132 0.000 1.188 589 A CA 1.097 53.050 52.037 -0.141 0.000 0.631 589 A CB -0.846 18.147 19.000 -0.013 0.000 0.822 589 A HN 0.180 nan 8.150 nan 0.000 0.447 590 I N -0.346 120.140 120.570 -0.141 0.000 2.118 590 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 590 I C 2.579 178.620 176.117 -0.127 0.000 1.070 590 I CA 1.979 63.218 61.300 -0.103 0.000 1.327 590 I CB -0.546 37.400 38.000 -0.089 0.000 1.034 590 I HN 0.452 nan 8.210 nan 0.000 0.405 591 E N -0.056 120.018 120.200 -0.211 0.000 2.110 591 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 591 E C 2.207 178.745 176.600 -0.102 0.000 0.988 591 E CA 1.446 57.742 56.400 -0.174 0.000 0.804 591 E CB -0.196 29.387 29.700 -0.194 0.000 0.745 591 E HN 0.626 nan 8.360 nan 0.000 0.458 592 Y N 0.687 120.948 120.300 -0.065 0.000 2.133 592 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 592 Y C 2.723 178.534 175.900 -0.149 0.000 1.134 592 Y CA 0.219 58.288 58.100 -0.052 0.000 1.133 592 Y CB -0.241 38.300 38.460 0.134 0.000 0.987 592 Y HN 0.058 nan 8.280 nan 0.000 0.502 593 A N 0.094 122.975 122.820 0.102 0.000 1.908 593 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 593 A C 2.044 179.606 177.584 -0.036 0.000 1.181 593 A CA 2.131 54.198 52.037 0.050 0.000 0.627 593 A CB -0.782 18.250 19.000 0.053 0.000 0.818 593 A HN 0.437 nan 8.150 nan 0.000 0.445 594 Q N -0.154 119.596 119.800 -0.084 0.000 2.119 594 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 594 Q C 1.970 177.844 176.000 -0.210 0.000 0.972 594 Q CA 2.021 57.759 55.803 -0.109 0.000 0.847 594 Q CB -1.062 27.619 28.738 -0.095 0.000 0.903 594 Q HN 0.502 nan 8.270 nan 0.000 0.433 595 G N 0.052 108.595 108.800 -0.427 0.000 2.440 595 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 595 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 595 G C 1.487 176.055 174.900 -0.553 0.000 1.154 595 G CA 1.204 45.798 45.100 -0.843 0.000 0.767 595 G HN 0.537 nan 8.290 nan 0.000 0.552 596 A N 0.905 123.523 122.820 -0.337 0.000 1.883 596 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 596 A C 2.424 179.878 177.584 -0.215 0.000 1.186 596 A CA 1.492 53.423 52.037 -0.176 0.000 0.624 596 A CB -0.424 18.559 19.000 -0.029 0.000 0.822 596 A HN 0.391 nan 8.150 nan 0.000 0.444 597 I N 0.054 120.589 120.570 -0.058 0.000 2.208 597 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 597 I C 1.685 177.805 176.117 0.005 0.000 1.097 597 I CA 1.593 62.919 61.300 0.044 0.000 1.363 597 I CB -0.565 37.457 38.000 0.036 0.000 1.051 597 I HN 0.285 nan 8.210 nan 0.000 0.413 598 D N 0.518 120.882 120.400 -0.061 0.000 2.178 598 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 598 D C 2.119 178.379 176.300 -0.067 0.000 0.974 598 D CA 0.893 54.860 54.000 -0.055 0.000 0.841 598 D CB -0.195 40.566 40.800 -0.066 0.000 0.953 598 D HN 0.338 nan 8.370 nan 0.000 0.478 599 E N 0.244 120.397 120.200 -0.080 0.000 2.046 599 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 599 E C 2.310 178.890 176.600 -0.033 0.000 0.982 599 E CA 0.573 56.936 56.400 -0.062 0.000 0.800 599 E CB -0.582 29.116 29.700 -0.003 0.000 0.756 599 E HN 0.538 nan 8.360 nan 0.000 0.449 600 Y N 1.449 121.777 120.300 0.047 0.000 2.128 600 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 600 Y C 2.565 178.464 175.900 -0.003 0.000 1.154 600 Y CA 0.929 59.050 58.100 0.034 0.000 1.149 600 Y CB -0.056 38.426 38.460 0.037 0.000 0.976 600 Y HN -0.012 nan 8.280 nan 0.000 0.505 601 K N 0.122 120.602 120.400 0.134 0.000 2.074 601 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 601 K C 2.349 178.942 176.600 -0.013 0.000 1.048 601 K CA 1.213 57.528 56.287 0.047 0.000 0.926 601 K CB -0.390 32.121 32.500 0.018 0.000 0.713 601 K HN 0.312 nan 8.250 nan 0.000 0.444 602 A N 1.273 124.026 122.820 -0.112 0.000 1.930 602 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 602 A C 2.332 179.859 177.584 -0.096 0.000 1.175 602 A CA 1.761 53.649 52.037 -0.248 0.000 0.627 602 A CB -0.484 18.033 19.000 -0.805 0.000 0.815 602 A HN 0.349 nan 8.150 nan 0.000 0.443 603 A N 0.102 122.929 122.820 0.011 0.000 1.873 603 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 603 A C 2.083 179.722 177.584 0.092 0.000 1.186 603 A CA 1.401 53.524 52.037 0.142 0.000 0.616 603 A CB -0.609 18.515 19.000 0.207 0.000 0.823 603 A HN 0.473 nan 8.150 nan 0.000 0.442 604 I N -0.051 120.561 120.570 0.069 0.000 2.248 604 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 604 I C 2.405 178.536 176.117 0.023 0.000 1.107 604 I CA 1.865 63.189 61.300 0.040 0.000 1.373 604 I CB -0.428 37.592 38.000 0.033 0.000 1.055 604 I HN 0.473 nan 8.210 nan 0.000 0.418 605 N N 0.834 119.548 118.700 0.023 0.000 2.171 605 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 605 N C 1.469 176.980 175.510 0.001 0.000 1.021 605 N CA 1.360 54.416 53.050 0.010 0.000 0.854 605 N CB 0.020 38.518 38.487 0.017 0.000 0.994 605 N HN 0.155 nan 8.380 nan 0.000 0.426 606 D N 0.208 120.651 120.400 0.072 0.000 2.117 606 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 606 D C 1.961 178.251 176.300 -0.016 0.000 0.987 606 D CA 0.641 54.712 54.000 0.118 0.000 0.829 606 D CB -0.278 40.700 40.800 0.297 0.000 0.961 606 D HN 0.326 nan 8.370 nan 0.000 0.460 607 L N 0.764 121.991 121.223 0.007 0.000 2.042 607 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 607 L C 2.599 179.445 176.870 -0.039 0.000 1.076 607 L CA 1.057 55.888 54.840 -0.014 0.000 0.749 607 L CB -0.359 41.704 42.059 0.007 0.000 0.893 607 L HN 0.035 nan 8.230 nan 0.000 0.432 608 Q N 0.343 120.112 119.800 -0.052 0.000 2.061 608 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 608 Q C 2.195 178.124 176.000 -0.118 0.000 0.984 608 Q CA 1.559 57.326 55.803 -0.059 0.000 0.846 608 Q CB -0.211 28.497 28.738 -0.050 0.000 0.902 608 Q HN 0.565 nan 8.270 nan 0.000 0.421 609 K N 0.417 120.661 120.400 -0.261 0.000 2.103 609 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 609 K C 2.189 178.559 176.600 -0.383 0.000 1.052 609 K CA 0.829 56.842 56.287 -0.456 0.000 0.945 609 K CB -0.160 31.748 32.500 -0.988 0.000 0.722 609 K HN 0.105 nan 8.250 nan 0.000 0.443 610 A N 2.118 124.758 122.820 -0.300 0.000 1.892 610 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 610 A C 2.446 180.173 177.584 0.239 0.000 1.188 610 A CA 2.165 54.198 52.037 -0.006 0.000 0.631 610 A CB -0.852 18.112 19.000 -0.060 0.000 0.822 610 A HN 0.348 nan 8.150 nan 0.000 0.447 611 A N -1.247 121.664 122.820 0.150 0.000 2.125 611 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 611 A C 1.893 179.561 177.584 0.139 0.000 1.156 611 A CA 1.603 53.753 52.037 0.188 0.000 0.671 611 A CB -0.392 18.670 19.000 0.104 0.000 0.794 611 A HN 0.702 nan 8.150 nan 0.000 0.459 612 Q N -0.459 119.396 119.800 0.091 0.000 2.247 612 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 612 Q C -0.247 175.820 176.000 0.112 0.000 0.872 612 Q CA -0.219 55.626 55.803 0.069 0.000 0.951 612 Q CB 0.401 29.151 28.738 0.019 0.000 1.099 612 Q HN 0.521 nan 8.270 nan 0.000 0.501 613 Q N 1.121 121.040 119.800 0.197 0.000 2.299 613 Q HA 0.027 4.367 4.340 -0.000 0.000 0.246 613 Q C 0.178 176.342 176.000 0.273 0.000 0.935 613 Q CA 0.402 56.355 55.803 0.250 0.000 0.887 613 Q CB 1.016 29.969 28.738 0.357 0.000 1.223 613 Q HN 0.294 nan 8.270 nan 0.000 0.439 614 D N -1.062 119.482 120.400 0.240 0.000 2.520 614 D HA 0.024 4.664 4.640 -0.000 0.000 0.223 614 D C -0.438 176.037 176.300 0.292 0.000 1.186 614 D CA -0.225 53.923 54.000 0.246 0.000 0.821 614 D CB 0.239 41.108 40.800 0.114 0.000 1.072 614 D HN 0.400 nan 8.370 nan 0.000 0.518 615 D N -0.353 120.202 120.400 0.259 0.000 2.210 615 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 615 D C 0.671 177.122 176.300 0.252 0.000 1.078 615 D CA -0.601 53.544 54.000 0.241 0.000 0.875 615 D CB 0.981 41.881 40.800 0.166 0.000 1.175 615 D HN -0.154 nan 8.370 nan 0.000 0.440 616 Y N 3.071 123.431 120.300 0.100 0.000 2.133 616 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 616 Y C 1.157 177.031 175.900 -0.043 0.000 1.134 616 Y CA 1.367 59.420 58.100 -0.078 0.000 1.133 616 Y CB -0.642 37.843 38.460 0.042 0.000 0.987 616 Y HN 0.526 nan 8.280 nan 0.000 0.502 620 L N 1.426 122.434 121.223 -0.359 0.000 1.990 620 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 620 L C 1.890 178.562 176.870 -0.331 0.000 1.072 620 L CA 2.118 56.705 54.840 -0.422 0.000 0.755 620 L CB -0.881 40.914 42.059 -0.440 0.000 0.889 620 L HN 0.297 nan 8.230 nan 0.000 0.432 621 N N -0.677 117.887 118.700 -0.227 0.000 2.104 621 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 621 N C 1.753 177.137 175.510 -0.211 0.000 1.024 621 N CA 1.477 54.413 53.050 -0.189 0.000 0.853 621 N CB -0.468 37.953 38.487 -0.110 0.000 1.008 621 N HN 0.295 nan 8.380 nan 0.000 0.424 622 Y N 1.072 121.286 120.300 -0.143 0.000 2.263 622 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 622 Y C 2.261 178.051 175.900 -0.184 0.000 1.130 622 Y CA 0.550 58.583 58.100 -0.112 0.000 1.179 622 Y CB -0.397 38.019 38.460 -0.074 0.000 0.998 622 Y HN 0.012 nan 8.280 nan 0.000 0.532 623 L N -0.245 120.871 121.223 -0.178 0.000 2.046 623 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 623 L C 2.417 179.166 176.870 -0.201 0.000 1.077 623 L CA 1.615 56.309 54.840 -0.244 0.000 0.747 623 L CB -0.573 41.232 42.059 -0.424 0.000 0.896 623 L HN 0.347 nan 8.230 nan 0.000 0.432 624 N N 0.106 118.635 118.700 -0.287 0.000 2.142 624 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 624 N C 1.890 177.219 175.510 -0.301 0.000 1.023 624 N CA 1.296 54.125 53.050 -0.369 0.000 0.852 624 N CB 0.143 38.239 38.487 -0.652 0.000 0.998 624 N HN 0.302 nan 8.380 nan 0.000 0.424 625 A N 1.169 123.858 122.820 -0.218 0.000 1.883 625 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 625 A C 2.389 179.970 177.584 -0.006 0.000 1.186 625 A CA 2.002 53.982 52.037 -0.096 0.000 0.624 625 A CB -1.022 18.003 19.000 0.043 0.000 0.822 625 A HN 0.467 nan 8.150 nan 0.000 0.444 626 A N -0.619 122.247 122.820 0.076 0.000 1.940 626 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 626 A C 2.145 179.781 177.584 0.086 0.000 1.176 626 A CA 2.044 54.161 52.037 0.134 0.000 0.631 626 A CB -0.446 18.603 19.000 0.082 0.000 0.814 626 A HN 0.563 nan 8.150 nan 0.000 0.446 627 K N -0.360 120.037 120.400 -0.006 0.000 2.026 627 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 627 K C 1.855 178.474 176.600 0.032 0.000 1.048 627 K CA 1.480 57.762 56.287 -0.010 0.000 0.929 627 K CB -0.073 32.384 32.500 -0.071 0.000 0.713 627 K HN 0.258 nan 8.250 nan 0.000 0.439 628 K N 0.070 120.471 120.400 0.003 0.000 2.097 628 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 628 K C 2.034 178.689 176.600 0.092 0.000 1.050 628 K CA 1.223 57.552 56.287 0.071 0.000 0.938 628 K CB -0.602 31.892 32.500 -0.010 0.000 0.718 628 K HN 0.357 nan 8.250 nan 0.000 0.442 629 H N 1.086 120.221 119.070 0.109 0.000 2.352 629 H HA -0.018 4.538 4.556 0.000 0.000 0.299 629 H C 1.117 176.500 175.328 0.092 0.000 1.097 629 H CA 0.768 56.878 56.048 0.104 0.000 1.311 629 H CB -0.045 29.779 29.762 0.103 0.000 1.377 629 H HN 0.376 nan 8.280 nan 0.000 0.504 633 G N 0.573 109.299 108.800 -0.124 0.000 2.440 633 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 633 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 633 G C 0.965 175.712 174.900 -0.255 0.000 1.154 633 G CA 1.724 46.544 45.100 -0.467 0.000 0.767 633 G HN 0.434 nan 8.290 nan 0.000 0.552 634 D N -0.176 120.164 120.400 -0.099 0.000 2.149 634 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 634 D C 2.113 178.341 176.300 -0.120 0.000 0.990 634 D CA 0.801 54.769 54.000 -0.053 0.000 0.839 634 D CB -0.263 40.441 40.800 -0.160 0.000 0.948 634 D HN 0.363 nan 8.370 nan 0.000 0.460 635 Y N 0.095 120.295 120.300 -0.167 0.000 2.114 635 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 635 Y C 2.422 178.202 175.900 -0.201 0.000 1.143 635 Y CA 0.775 58.726 58.100 -0.248 0.000 1.135 635 Y CB -1.121 37.096 38.460 -0.405 0.000 0.980 635 Y HN 0.136 nan 8.280 nan 0.000 0.499 636 Y N -1.233 119.077 120.300 0.017 0.000 2.193 636 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 636 Y C 2.522 178.428 175.900 0.009 0.000 1.166 636 Y CA 1.168 59.247 58.100 -0.035 0.000 1.181 636 Y CB -0.419 38.019 38.460 -0.036 0.000 0.976 636 Y HN -0.097 nan 8.280 nan 0.000 0.520 637 V N 0.269 120.290 119.914 0.178 0.000 2.379 637 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 637 V C 1.923 178.084 176.094 0.110 0.000 1.044 637 V CA 1.744 64.137 62.300 0.154 0.000 1.036 637 V CB -0.537 31.387 31.823 0.169 0.000 0.664 637 V HN 0.501 nan 8.190 nan 0.000 0.453 638 N N 0.453 119.194 118.700 0.068 0.000 2.061 638 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 638 N C 1.925 177.459 175.510 0.039 0.000 1.030 638 N CA 1.827 54.901 53.050 0.040 0.000 0.856 638 N CB -0.229 38.273 38.487 0.024 0.000 1.023 638 N HN 0.503 nan 8.380 nan 0.000 0.424 639 A N 1.344 124.167 122.820 0.005 0.000 1.858 639 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 639 A C 2.454 180.153 177.584 0.192 0.000 1.190 639 A CA 2.045 54.037 52.037 -0.075 0.000 0.617 639 A CB -0.949 17.753 19.000 -0.497 0.000 0.827 639 A HN 0.349 nan 8.150 nan 0.000 0.443 640 A N -0.344 122.657 122.820 0.302 0.000 1.892 640 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 640 A C 2.284 179.979 177.584 0.186 0.000 1.188 640 A CA 2.024 54.253 52.037 0.320 0.000 0.631 640 A CB -0.570 18.573 19.000 0.238 0.000 0.822 640 A HN 0.579 nan 8.150 nan 0.000 0.447 641 R N -0.272 120.308 120.500 0.134 0.000 2.081 641 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 641 R C 2.099 178.449 176.300 0.082 0.000 1.131 641 R CA 1.937 58.092 56.100 0.092 0.000 0.960 641 R CB -0.222 30.121 30.300 0.072 0.000 0.856 641 R HN 0.536 nan 8.270 nan 0.000 0.436 642 K N -0.132 120.321 120.400 0.088 0.000 2.025 642 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 642 K C 2.116 178.777 176.600 0.101 0.000 1.049 642 K CA 1.283 57.617 56.287 0.079 0.000 0.933 642 K CB -0.159 32.379 32.500 0.063 0.000 0.714 642 K HN 0.215 nan 8.250 nan 0.000 0.438 643 A N 1.501 124.415 122.820 0.157 0.000 1.873 643 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 643 A C 2.105 179.741 177.584 0.088 0.000 1.193 643 A CA 1.531 53.661 52.037 0.154 0.000 0.629 643 A CB -0.930 18.201 19.000 0.219 0.000 0.826 643 A HN 0.211 nan 8.150 nan 0.000 0.447 644 L N -1.034 120.237 121.223 0.080 0.000 2.261 644 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 644 L C 0.831 177.724 176.870 0.040 0.000 1.114 644 L CA 1.320 56.190 54.840 0.051 0.000 0.777 644 L CB -0.450 41.639 42.059 0.050 0.000 0.910 644 L HN 0.433 nan 8.230 nan 0.000 0.440 645 N N -0.658 118.068 118.700 0.042 0.000 2.282 645 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 645 N C 0.640 176.161 175.510 0.019 0.000 1.182 645 N CA 0.617 53.683 53.050 0.026 0.000 0.874 645 N CB 1.322 39.822 38.487 0.022 0.000 1.126 645 N HN 0.177 nan 8.380 nan 0.000 0.516 646 G N 0.660 109.476 108.800 0.028 0.000 2.130 646 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 646 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 646 G C -0.516 174.397 174.900 0.022 0.000 0.999 646 G CA -0.148 44.964 45.100 0.020 0.000 0.686 646 G HN 0.356 nan 8.290 nan 0.000 0.515 647 D N 0.009 120.438 120.400 0.047 0.000 2.513 647 D HA 0.370 5.010 4.640 -0.000 0.000 0.295 647 D C 1.439 177.799 176.300 0.101 0.000 1.202 647 D CA -0.665 53.379 54.000 0.073 0.000 0.849 647 D CB 0.345 41.201 40.800 0.093 0.000 1.116 647 D HN 0.105 nan 8.370 nan 0.000 0.502 648 L N 1.928 123.212 121.223 0.101 0.000 2.217 648 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 648 L C 1.485 178.424 176.870 0.115 0.000 1.107 648 L CA 1.806 56.718 54.840 0.121 0.000 0.783 648 L CB -0.068 42.054 42.059 0.105 0.000 0.919 648 L HN 0.110 nan 8.230 nan 0.000 0.442 649 E N -0.455 119.812 120.200 0.112 0.000 2.017 649 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 649 E C 2.169 178.799 176.600 0.049 0.000 0.997 649 E CA 1.661 58.115 56.400 0.090 0.000 0.804 649 E CB -0.404 29.376 29.700 0.133 0.000 0.757 649 E HN 0.587 nan 8.360 nan 0.000 0.448 650 Q N 0.051 119.889 119.800 0.064 0.000 2.226 650 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 650 Q C 2.031 178.001 176.000 -0.049 0.000 0.975 650 Q CA 1.232 57.009 55.803 -0.043 0.000 0.866 650 Q CB -0.143 28.540 28.738 -0.091 0.000 0.915 650 Q HN 0.316 nan 8.270 nan 0.000 0.440 651 A N 0.979 123.803 122.820 0.007 0.000 1.940 651 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 651 A C 1.867 179.375 177.584 -0.126 0.000 1.176 651 A CA 1.701 53.727 52.037 -0.018 0.000 0.631 651 A CB -0.314 18.779 19.000 0.154 0.000 0.814 651 A HN 0.316 nan 8.150 nan 0.000 0.446 652 K N -0.694 119.690 120.400 -0.027 0.000 2.217 652 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 652 K C 1.700 178.229 176.600 -0.118 0.000 1.051 652 K CA 1.063 57.329 56.287 -0.035 0.000 0.952 652 K CB -0.252 32.272 32.500 0.040 0.000 0.736 652 K HN 0.535 nan 8.250 nan 0.000 0.453 653 I N 1.497 121.992 120.570 -0.126 0.000 2.163 653 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 653 I C 1.769 177.730 176.117 -0.259 0.000 1.081 653 I CA 1.254 62.456 61.300 -0.162 0.000 1.353 653 I CB -0.259 37.657 38.000 -0.139 0.000 1.054 653 I HN 0.114 nan 8.210 nan 0.000 0.407 654 D N 1.185 121.427 120.400 -0.263 0.000 2.116 654 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 654 D C 2.227 178.248 176.300 -0.466 0.000 0.998 654 D CA 1.848 55.648 54.000 -0.334 0.000 0.836 654 D CB -0.294 40.391 40.800 -0.191 0.000 0.951 654 D HN 0.390 nan 8.370 nan 0.000 0.449 655 A N 0.755 123.288 122.820 -0.478 0.000 1.933 655 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 655 A C 2.119 179.490 177.584 -0.355 0.000 1.175 655 A CA 2.012 53.743 52.037 -0.510 0.000 0.628 655 A CB -0.479 18.175 19.000 -0.575 0.000 0.814 655 A HN 0.216 nan 8.150 nan 0.000 0.444 656 E N 0.295 120.334 120.200 -0.269 0.000 2.072 656 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 656 E C 1.827 178.272 176.600 -0.258 0.000 0.985 656 E CA 1.541 57.825 56.400 -0.194 0.000 0.801 656 E CB -0.129 29.486 29.700 -0.141 0.000 0.750 656 E HN 0.331 nan 8.360 nan 0.000 0.452 657 K N 0.648 120.787 120.400 -0.435 0.000 2.057 657 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 657 K C 2.095 178.397 176.600 -0.497 0.000 1.049 657 K CA 1.230 57.154 56.287 -0.605 0.000 0.931 657 K CB -0.945 30.730 32.500 -1.375 0.000 0.714 657 K HN 0.270 nan 8.250 nan 0.000 0.440 658 A N 1.901 124.371 122.820 -0.583 0.000 1.859 658 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 658 A C 2.242 179.709 177.584 -0.194 0.000 1.198 658 A CA 2.498 54.250 52.037 -0.476 0.000 0.629 658 A CB -0.571 17.598 19.000 -1.385 0.000 0.830 658 A HN 0.261 nan 8.150 nan 0.000 0.446 659 K N 0.170 120.470 120.400 -0.166 0.000 2.113 659 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 659 K C 1.819 178.442 176.600 0.038 0.000 1.047 659 K CA 2.190 58.484 56.287 0.013 0.000 0.928 659 K CB -0.322 32.194 32.500 0.026 0.000 0.716 659 K HN 0.698 nan 8.250 nan 0.000 0.446 660 E N -1.314 118.903 120.200 0.028 0.000 2.028 660 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 660 E C 2.029 178.676 176.600 0.078 0.000 0.984 660 E CA 1.462 57.889 56.400 0.046 0.000 0.800 660 E CB -0.255 29.471 29.700 0.042 0.000 0.758 660 E HN 0.408 nan 8.360 nan 0.000 0.448 661 Y N 0.497 120.787 120.300 -0.017 0.000 2.274 661 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 661 Y C 2.880 178.778 175.900 -0.002 0.000 1.145 661 Y CA 0.992 59.108 58.100 0.027 0.000 1.203 661 Y CB -0.071 38.461 38.460 0.121 0.000 0.984 661 Y HN 0.041 nan 8.280 nan 0.000 0.533 662 S N 0.404 116.214 115.700 0.184 0.000 2.368 662 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 662 S C 1.630 176.272 174.600 0.071 0.000 1.030 662 S CA 2.005 60.296 58.200 0.152 0.000 0.999 662 S CB -0.532 62.812 63.200 0.240 0.000 0.844 662 S HN 0.589 nan 8.310 nan 0.000 0.459 663 N N 0.524 119.258 118.700 0.056 0.000 2.244 663 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 663 N C 1.664 177.158 175.510 -0.026 0.000 1.016 663 N CA 1.083 54.144 53.050 0.017 0.000 0.866 663 N CB -0.229 38.261 38.487 0.005 0.000 0.980 663 N HN 0.264 nan 8.380 nan 0.000 0.430 664 L N 1.594 122.791 121.223 -0.044 0.000 2.046 664 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 664 L C 2.234 179.127 176.870 0.039 0.000 1.077 664 L CA 1.329 56.145 54.840 -0.041 0.000 0.747 664 L CB -0.938 41.058 42.059 -0.105 0.000 0.896 664 L HN 0.084 nan 8.230 nan 0.000 0.432 665 A N -0.242 122.545 122.820 -0.054 0.000 1.892 665 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 665 A C 2.271 179.844 177.584 -0.019 0.000 1.188 665 A CA 2.316 54.260 52.037 -0.155 0.000 0.631 665 A CB -0.644 17.872 19.000 -0.807 0.000 0.822 665 A HN 0.558 nan 8.150 nan 0.000 0.447 666 K N -0.293 120.095 120.400 -0.020 0.000 2.360 666 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 666 K C 1.620 178.191 176.600 -0.049 0.000 1.046 666 K CA 1.239 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