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 1ft8_1_C DATA FIRST_RESID 117 DATA SEQUENCE KNWFKITIPY GRKYDKAWLL SMIQSKCSVP FTPIEFHYEN TRAQFFVEDA DATA SEQUENCE STASALKAVN YKILDRENRR ISIIINSSAP PHXXLNELKP EQVEQLKLIM DATA SEQUENCE SKRYDGSQQV LDLKGLRSDP DLVAQNIDVV LNRRSCMAAT LRIIEENIPE DATA SEQUENCE LLSLNLSNNR LYRLDDMSSI VQKAPNLKIL NLSGNELKSE RELDKIKGLK DATA SEQUENCE LEELWLDGNS LCDTFRDQST YISAIRERFP KLLRLDGHEL PPPIAF 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 117 K HA 0.000 nan 4.320 nan 0.000 0.191 117 K C 0.000 176.573 176.600 -0.045 0.000 0.988 117 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 117 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 118 N N 0.353 119.023 118.700 -0.049 0.000 2.284 118 N HA 0.334 5.074 4.740 0.000 0.000 0.300 118 N C -0.784 174.750 175.510 0.040 0.000 1.047 118 N CA -0.291 52.792 53.050 0.054 0.000 0.821 118 N CB 1.178 39.682 38.487 0.029 0.000 1.337 118 N HN -0.111 nan 8.380 nan 0.000 0.482 119 W N 0.944 122.200 121.300 -0.074 0.000 2.492 119 W HA 0.696 5.356 4.660 0.000 0.000 0.373 119 W C -0.553 175.823 176.519 -0.238 0.000 1.323 119 W CA -0.506 56.861 57.345 0.036 0.000 1.406 119 W CB 0.546 30.032 29.460 0.043 0.000 1.398 119 W HN 0.275 nan 8.180 nan 0.000 0.671 120 F N 0.410 120.620 119.950 0.432 0.000 2.601 120 F HA 0.357 4.884 4.527 0.000 0.000 0.309 120 F C -0.276 175.681 175.800 0.261 0.000 1.089 120 F CA -1.595 56.556 58.000 0.252 0.000 0.940 120 F CB 1.961 41.033 39.000 0.120 0.000 1.273 120 F HN 0.027 nan 8.300 nan 0.000 0.450 121 K N 2.950 123.469 120.400 0.199 0.000 2.339 121 K HA 0.605 4.925 4.320 0.000 0.000 0.264 121 K C -1.413 175.014 176.600 -0.289 0.000 0.986 121 K CA -0.609 55.553 56.287 -0.208 0.000 0.866 121 K CB 0.724 33.040 32.500 -0.308 0.000 1.103 121 K HN 0.428 nan 8.250 nan 0.000 0.441 122 I N 3.680 123.931 120.570 -0.532 0.000 2.325 122 I HA 0.214 4.384 4.170 0.000 0.000 0.291 122 I C 0.134 175.844 176.117 -0.679 0.000 1.019 122 I CA -0.408 60.496 61.300 -0.659 0.000 1.302 122 I CB 1.148 38.457 38.000 -1.152 0.000 1.401 122 I HN 0.520 nan 8.210 nan 0.000 0.485 123 T N 7.286 121.594 114.554 -0.411 0.000 2.829 123 T HA 0.694 5.044 4.350 0.000 0.000 0.280 123 T C 0.073 174.648 174.700 -0.208 0.000 0.999 123 T CA -0.336 61.573 62.100 -0.318 0.000 0.983 123 T CB 1.505 70.232 68.868 -0.234 0.000 0.968 123 T HN 0.250 nan 8.240 nan 0.000 0.446 124 I N 4.299 124.782 120.570 -0.145 0.000 2.466 124 I HA 0.297 4.467 4.170 0.000 0.000 0.279 124 I C -2.564 173.533 176.117 -0.033 0.000 1.033 124 I CA -2.520 58.765 61.300 -0.025 0.000 1.123 124 I CB 1.819 39.883 38.000 0.105 0.000 1.237 124 I HN 0.280 nan 8.210 nan 0.000 0.460 125 P HA 0.066 nan 4.420 nan 0.000 0.268 125 P C -0.805 176.398 177.300 -0.163 0.000 1.204 125 P CA 0.356 63.271 63.100 -0.309 0.000 0.768 125 P CB 0.073 31.537 31.700 -0.393 0.000 0.842 126 Y N -0.034 120.261 120.300 -0.008 0.000 4.032 126 Y HA -0.230 4.320 4.550 0.000 0.000 0.230 126 Y C 1.693 177.550 175.900 -0.070 0.000 1.202 126 Y CA 0.276 58.339 58.100 -0.061 0.000 1.878 126 Y CB -2.477 35.952 38.460 -0.053 0.000 1.586 126 Y HN 0.553 nan 8.280 nan 0.000 0.673 127 G N 0.121 108.993 108.800 0.120 0.000 2.408 127 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 127 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 127 G C 1.383 176.395 174.900 0.188 0.000 1.156 127 G CA 0.735 45.994 45.100 0.265 0.000 0.793 127 G HN 0.333 nan 8.290 nan 0.000 0.535 128 R N 0.982 121.463 120.500 -0.032 0.000 2.357 128 R HA 0.109 4.449 4.340 0.000 0.000 0.202 128 R C 1.831 177.983 176.300 -0.246 0.000 1.047 128 R CA 0.599 56.496 56.100 -0.338 0.000 1.034 128 R CB -0.323 29.693 30.300 -0.474 0.000 0.875 128 R HN 0.246 nan 8.270 nan 0.000 0.473 129 K N -0.794 119.413 120.400 -0.321 0.000 2.444 129 K HA 0.053 4.373 4.320 0.000 0.000 0.193 129 K C -0.524 175.752 176.600 -0.539 0.000 1.024 129 K CA 0.355 56.336 56.287 -0.511 0.000 1.077 129 K CB 0.363 32.413 32.500 -0.750 0.000 0.833 129 K HN 0.168 nan 8.250 nan 0.000 0.517 130 Y N -0.446 119.948 120.300 0.157 0.000 2.605 130 Y HA 0.150 4.700 4.550 0.000 0.000 0.343 130 Y C -0.129 175.930 175.900 0.264 0.000 1.036 130 Y CA -1.768 56.468 58.100 0.225 0.000 1.065 130 Y CB 0.945 39.664 38.460 0.431 0.000 1.288 130 Y HN -0.152 nan 8.280 nan 0.000 0.481 131 D N 1.910 122.579 120.400 0.448 0.000 2.401 131 D HA -0.024 4.616 4.640 0.000 0.000 0.254 131 D C 0.920 177.454 176.300 0.391 0.000 1.192 131 D CA 0.395 54.602 54.000 0.345 0.000 0.885 131 D CB 1.115 42.091 40.800 0.293 0.000 1.147 131 D HN 0.636 nan 8.370 nan 0.000 0.478 132 K N 3.457 124.050 120.400 0.321 0.000 2.059 132 K HA -0.275 4.045 4.320 0.000 0.000 0.212 132 K C 1.671 178.304 176.600 0.055 0.000 1.050 132 K CA 1.598 58.005 56.287 0.201 0.000 0.927 132 K CB -0.102 32.446 32.500 0.080 0.000 0.714 132 K HN 0.500 nan 8.250 nan 0.000 0.447 133 A N 0.820 123.685 122.820 0.075 0.000 1.851 133 A HA -0.229 4.091 4.320 0.000 0.000 0.216 133 A C 1.963 179.588 177.584 0.069 0.000 1.195 133 A CA 1.754 53.812 52.037 0.035 0.000 0.622 133 A CB -1.384 17.655 19.000 0.066 0.000 0.831 133 A HN 0.753 nan 8.150 nan 0.000 0.444 134 W N 0.435 121.745 121.300 0.016 0.000 2.335 134 W HA -0.198 4.462 4.660 0.000 0.000 0.311 134 W C 1.798 178.327 176.519 0.017 0.000 1.213 134 W CA 2.082 59.437 57.345 0.016 0.000 1.274 134 W CB -0.586 28.893 29.460 0.032 0.000 1.148 134 W HN 0.319 nan 8.180 nan 0.000 0.498 135 L N 0.933 122.145 121.223 -0.019 0.000 1.955 135 L HA -0.225 4.115 4.340 0.000 0.000 0.213 135 L C 2.482 179.217 176.870 -0.226 0.000 1.072 135 L CA 2.328 57.046 54.840 -0.203 0.000 0.755 135 L CB -1.443 40.757 42.059 0.234 0.000 0.888 135 L HN 0.150 nan 8.230 nan 0.000 0.432 136 L N -0.884 120.276 121.223 -0.105 0.000 2.081 136 L HA -0.247 4.093 4.340 0.000 0.000 0.212 136 L C 2.423 179.214 176.870 -0.132 0.000 1.080 136 L CA 1.449 56.230 54.840 -0.098 0.000 0.754 136 L CB -0.631 41.301 42.059 -0.211 0.000 0.893 136 L HN 0.336 nan 8.230 nan 0.000 0.433 137 S N -0.812 114.764 115.700 -0.207 0.000 2.357 137 S HA -0.113 4.357 4.470 0.000 0.000 0.221 137 S C 1.976 176.434 174.600 -0.235 0.000 1.031 137 S CA 1.076 59.153 58.200 -0.205 0.000 0.982 137 S CB -0.149 62.942 63.200 -0.182 0.000 0.853 137 S HN 0.262 nan 8.310 nan 0.000 0.458 138 M N 1.172 120.516 119.600 -0.428 0.000 2.159 138 M HA 0.017 4.497 4.480 0.000 0.000 0.263 138 M C 2.036 178.199 176.300 -0.228 0.000 1.063 138 M CA 1.193 56.231 55.300 -0.437 0.000 1.110 138 M CB -1.302 30.781 32.600 -0.860 0.000 1.374 138 M HN 0.303 nan 8.290 nan 0.000 0.411 139 I N -0.428 120.051 120.570 -0.151 0.000 2.142 139 I HA -0.314 3.856 4.170 0.000 0.000 0.240 139 I C 2.698 178.881 176.117 0.110 0.000 1.078 139 I CA 1.279 62.581 61.300 0.003 0.000 1.343 139 I CB -0.606 37.465 38.000 0.118 0.000 1.046 139 I HN 0.372 nan 8.210 nan 0.000 0.405 140 Q N 1.069 120.981 119.800 0.186 0.000 2.135 140 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 140 Q C 2.284 178.312 176.000 0.047 0.000 0.981 140 Q CA 2.279 58.192 55.803 0.184 0.000 0.856 140 Q CB -0.180 28.525 28.738 -0.055 0.000 0.902 140 Q HN 0.576 nan 8.270 nan 0.000 0.425 141 S N -0.540 115.148 115.700 -0.020 0.000 2.469 141 S HA -0.134 4.336 4.470 0.000 0.000 0.238 141 S C 1.742 176.333 174.600 -0.014 0.000 0.998 141 S CA 1.402 59.583 58.200 -0.033 0.000 0.957 141 S CB 0.015 63.177 63.200 -0.063 0.000 0.764 141 S HN 0.212 nan 8.310 nan 0.000 0.514 142 K N 0.289 120.686 120.400 -0.004 0.000 2.365 142 K HA 0.317 4.637 4.320 0.000 0.000 0.195 142 K C 0.429 177.038 176.600 0.016 0.000 1.079 142 K CA -0.045 56.242 56.287 -0.000 0.000 0.979 142 K CB -0.022 32.470 32.500 -0.013 0.000 0.929 142 K HN 0.422 nan 8.250 nan 0.000 0.523 143 C N 2.587 121.914 119.300 0.045 0.000 2.648 143 C HA 0.137 4.597 4.460 0.000 0.000 0.415 143 C C 1.957 176.980 174.990 0.055 0.000 1.366 143 C CA 0.319 59.370 59.018 0.055 0.000 1.756 143 C CB -0.429 27.388 27.740 0.128 0.000 2.549 143 C HN 0.708 nan 8.230 nan 0.000 0.597 144 S N 3.990 119.707 115.700 0.029 0.000 2.469 144 S HA -0.049 4.421 4.470 0.000 0.000 0.238 144 S C 0.479 175.097 174.600 0.031 0.000 0.998 144 S CA 1.065 59.278 58.200 0.021 0.000 0.957 144 S CB -0.766 62.438 63.200 0.006 0.000 0.764 144 S HN 1.501 nan 8.310 nan 0.000 0.514 145 V N -2.871 117.078 119.914 0.058 0.000 2.876 145 V HA 0.742 4.862 4.120 0.000 0.000 0.312 145 V C -3.364 172.801 176.094 0.119 0.000 1.085 145 V CA -2.961 59.377 62.300 0.063 0.000 0.945 145 V CB 1.295 33.145 31.823 0.045 0.000 1.017 145 V HN -0.114 nan 8.190 nan 0.000 0.428 146 P HA 0.470 nan 4.420 nan 0.000 0.271 146 P C -1.036 176.316 177.300 0.086 0.000 1.216 146 P CA 0.215 63.322 63.100 0.011 0.000 0.771 146 P CB 0.187 31.860 31.700 -0.045 0.000 0.864 147 F N -0.846 119.082 119.950 -0.037 0.000 2.706 147 F HA 0.860 5.387 4.527 0.000 0.000 0.328 147 F C -1.015 174.757 175.800 -0.047 0.000 1.123 147 F CA -0.884 57.101 58.000 -0.025 0.000 0.978 147 F CB 1.112 40.113 39.000 0.002 0.000 1.404 147 F HN 0.034 nan 8.300 nan 0.000 0.497 148 T N 1.204 115.834 114.554 0.126 0.000 3.143 148 T HA 0.356 4.706 4.350 0.000 0.000 0.312 148 T C -2.969 171.823 174.700 0.153 0.000 0.986 148 T CA -1.061 61.021 62.100 -0.031 0.000 1.024 148 T CB 1.553 70.410 68.868 -0.019 0.000 1.030 148 T HN 0.322 nan 8.240 nan 0.000 0.448 149 P HA 0.133 nan 4.420 nan 0.000 0.257 149 P C 0.020 177.452 177.300 0.220 0.000 1.359 149 P CA -0.101 62.994 63.100 -0.007 0.000 1.239 149 P CB -0.630 30.895 31.700 -0.292 0.000 1.549 150 I N -1.257 119.538 120.570 0.375 0.000 2.395 150 I HA 0.412 4.582 4.170 0.000 0.000 0.289 150 I C 0.494 176.916 176.117 0.508 0.000 1.023 150 I CA -0.868 60.666 61.300 0.389 0.000 1.350 150 I CB 0.704 38.962 38.000 0.430 0.000 1.409 150 I HN 0.037 nan 8.210 nan 0.000 0.507 151 E N 3.861 124.314 120.200 0.422 0.000 2.287 151 E HA -0.285 4.065 4.350 0.000 0.000 0.229 151 E C -1.422 175.501 176.600 0.538 0.000 1.194 151 E CA 0.418 57.101 56.400 0.472 0.000 0.704 151 E CB -1.520 28.503 29.700 0.538 0.000 1.216 151 E HN 0.653 nan 8.360 nan 0.000 0.381 152 F N 3.489 123.606 119.950 0.278 0.000 2.438 152 F HA 0.483 5.010 4.527 0.000 0.000 0.356 152 F C 0.611 176.474 175.800 0.106 0.000 1.099 152 F CA 0.396 58.490 58.000 0.156 0.000 1.185 152 F CB 0.466 39.475 39.000 0.014 0.000 1.115 152 F HN 0.304 nan 8.300 nan 0.000 0.526 153 H N 3.836 122.550 119.070 -0.592 0.000 3.042 153 H HA 0.267 4.823 4.556 0.000 0.000 0.346 153 H C -2.060 172.912 175.328 -0.594 0.000 1.294 153 H CA -1.016 54.786 56.048 -0.410 0.000 1.141 153 H CB 0.572 30.282 29.762 -0.086 0.000 1.872 153 H HN 0.628 nan 8.280 nan 0.000 0.541 154 Y N 0.313 120.537 120.300 -0.126 0.000 2.361 154 Y HA 0.286 4.836 4.550 0.000 0.000 0.332 154 Y C 0.623 176.524 175.900 0.000 0.000 1.101 154 Y CA -0.449 57.566 58.100 -0.142 0.000 1.137 154 Y CB 1.917 40.368 38.460 -0.014 0.000 1.207 154 Y HN 0.699 nan 8.280 nan 0.000 0.463 155 E N 4.358 124.631 120.200 0.121 0.000 3.386 155 E HA 0.142 4.492 4.350 0.000 0.000 0.236 155 E C -1.131 175.491 176.600 0.036 0.000 1.227 155 E CA -0.242 56.221 56.400 0.104 0.000 0.970 155 E CB 0.198 29.959 29.700 0.102 0.000 1.343 155 E HN 0.845 nan 8.360 nan 0.000 0.397 156 N N 1.468 120.189 118.700 0.036 0.000 4.433 156 N HA -0.244 4.496 4.740 0.000 0.000 0.336 156 N C 0.509 175.994 175.510 -0.040 0.000 1.936 156 N CA 0.636 53.680 53.050 -0.009 0.000 2.986 156 N CB -0.166 38.312 38.487 -0.015 0.000 0.351 156 N HN 0.398 nan 8.380 nan 0.000 0.817 157 T N 0.128 114.645 114.554 -0.063 0.000 4.662 157 T HA -0.369 3.981 4.350 0.000 0.000 0.228 157 T C 0.763 175.416 174.700 -0.078 0.000 1.074 157 T CA 2.374 64.428 62.100 -0.076 0.000 1.387 157 T CB -0.832 67.999 68.868 -0.062 0.000 1.281 157 T HN 0.754 nan 8.240 nan 0.000 0.687 158 R N 1.814 122.258 120.500 -0.095 0.000 2.490 158 R HA 0.683 5.023 4.340 0.000 0.000 0.278 158 R C -0.516 175.776 176.300 -0.014 0.000 1.069 158 R CA -0.352 55.693 56.100 -0.093 0.000 1.080 158 R CB 1.106 31.304 30.300 -0.170 0.000 1.030 158 R HN 0.266 nan 8.270 nan 0.000 0.491 159 A N 2.813 125.627 122.820 -0.010 0.000 2.317 159 A HA 0.377 4.697 4.320 0.000 0.000 0.327 159 A C -0.815 176.537 177.584 -0.386 0.000 1.178 159 A CA -0.750 51.199 52.037 -0.146 0.000 0.817 159 A CB 1.213 20.297 19.000 0.140 0.000 1.189 159 A HN 0.830 nan 8.150 nan 0.000 0.489 160 Q N 0.305 119.662 119.800 -0.739 0.000 2.389 160 Q HA 0.724 5.064 4.340 0.000 0.000 0.277 160 Q C -1.398 174.259 176.000 -0.571 0.000 1.082 160 Q CA -0.479 54.904 55.803 -0.699 0.000 0.810 160 Q CB 2.716 31.011 28.738 -0.739 0.000 1.374 160 Q HN 0.828 nan 8.270 nan 0.000 0.422 161 F N -1.480 118.229 119.950 -0.403 0.000 2.713 161 F HA 0.709 5.236 4.527 0.000 0.000 0.311 161 F C -1.803 173.878 175.800 -0.199 0.000 1.141 161 F CA -1.270 56.645 58.000 -0.142 0.000 0.939 161 F CB 0.847 39.956 39.000 0.183 0.000 1.325 161 F HN 0.346 nan 8.300 nan 0.000 0.453 162 F N 0.652 120.857 119.950 0.425 0.000 2.457 162 F HA 0.809 5.336 4.527 0.000 0.000 0.330 162 F C -0.301 175.812 175.800 0.522 0.000 1.069 162 F CA -1.232 56.999 58.000 0.385 0.000 1.009 162 F CB 1.994 41.215 39.000 0.367 0.000 1.276 162 F HN 0.379 nan 8.300 nan 0.000 0.492 163 V N 1.062 121.402 119.914 0.710 0.000 2.577 163 V HA 0.178 4.298 4.120 0.000 0.000 0.294 163 V C -0.788 175.548 176.094 0.404 0.000 1.052 163 V CA -0.908 61.677 62.300 0.474 0.000 0.891 163 V CB 1.612 33.619 31.823 0.306 0.000 1.017 163 V HN 0.748 nan 8.190 nan 0.000 0.436 164 E N 2.171 122.387 120.200 0.026 0.000 2.303 164 E HA 0.295 4.645 4.350 0.000 0.000 0.211 164 E C -0.633 175.845 176.600 -0.202 0.000 1.223 164 E CA -0.393 55.727 56.400 -0.466 0.000 1.344 164 E CB -0.297 28.370 29.700 -1.721 0.000 1.299 164 E HN 0.650 nan 8.360 nan 0.000 0.441 165 D N -0.779 119.637 120.400 0.026 0.000 2.970 165 D HA 0.350 4.990 4.640 0.000 0.000 0.230 165 D C 0.405 176.646 176.300 -0.098 0.000 1.276 165 D CA -0.658 53.339 54.000 -0.004 0.000 0.910 165 D CB 1.159 41.930 40.800 -0.048 0.000 1.590 165 D HN -0.003 nan 8.370 nan 0.000 0.551 166 A N 2.106 124.914 122.820 -0.021 0.000 1.908 166 A HA -0.196 4.124 4.320 0.000 0.000 0.218 166 A C 2.026 179.440 177.584 -0.283 0.000 1.181 166 A CA 2.443 54.340 52.037 -0.233 0.000 0.627 166 A CB -0.754 18.288 19.000 0.070 0.000 0.818 166 A HN 0.680 nan 8.150 nan 0.000 0.445 167 S N -0.875 114.741 115.700 -0.140 0.000 2.356 167 S HA -0.171 4.299 4.470 0.000 0.000 0.223 167 S C 1.921 176.438 174.600 -0.139 0.000 1.032 167 S CA 2.020 60.152 58.200 -0.113 0.000 1.005 167 S CB -1.365 61.800 63.200 -0.060 0.000 0.867 167 S HN 0.484 nan 8.310 nan 0.000 0.449 168 T N 3.122 117.600 114.554 -0.127 0.000 2.607 168 T HA -0.056 4.294 4.350 0.000 0.000 0.267 168 T C 2.256 176.843 174.700 -0.189 0.000 1.049 168 T CA 1.773 63.810 62.100 -0.104 0.000 1.162 168 T CB -1.183 67.663 68.868 -0.036 0.000 0.863 168 T HN 0.670 nan 8.240 nan 0.000 0.424 169 A N 1.593 124.217 122.820 -0.327 0.000 1.915 169 A HA -0.221 4.099 4.320 0.000 0.000 0.220 169 A C 2.599 180.000 177.584 -0.304 0.000 1.198 169 A CA 2.529 54.310 52.037 -0.427 0.000 0.647 169 A CB -1.140 17.238 19.000 -1.036 0.000 0.825 169 A HN 0.499 nan 8.150 nan 0.000 0.456 170 S N -0.152 115.379 115.700 -0.281 0.000 2.356 170 S HA -0.057 4.413 4.470 0.000 0.000 0.223 170 S C 2.314 176.844 174.600 -0.117 0.000 1.032 170 S CA 1.329 59.427 58.200 -0.168 0.000 1.005 170 S CB -0.613 62.506 63.200 -0.134 0.000 0.867 170 S HN 0.883 nan 8.310 nan 0.000 0.449 171 A N 1.294 124.048 122.820 -0.110 0.000 1.902 171 A HA -0.042 4.278 4.320 0.000 0.000 0.217 171 A C 2.107 179.637 177.584 -0.090 0.000 1.181 171 A CA 1.259 53.252 52.037 -0.075 0.000 0.623 171 A CB -0.690 18.280 19.000 -0.049 0.000 0.818 171 A HN 0.370 nan 8.150 nan 0.000 0.443 172 L N -0.171 120.966 121.223 -0.144 0.000 2.056 172 L HA -0.081 4.259 4.340 0.000 0.000 0.207 172 L C 2.347 179.152 176.870 -0.107 0.000 1.078 172 L CA 2.224 56.962 54.840 -0.171 0.000 0.749 172 L CB -0.592 41.311 42.059 -0.260 0.000 0.901 172 L HN 0.491 nan 8.230 nan 0.000 0.433 173 K N -0.726 119.614 120.400 -0.100 0.000 2.280 173 K HA -0.127 4.193 4.320 0.000 0.000 0.202 173 K C 1.727 178.315 176.600 -0.020 0.000 1.047 173 K CA 1.100 57.354 56.287 -0.055 0.000 0.942 173 K CB -0.007 32.457 32.500 -0.059 0.000 0.739 173 K HN 0.333 nan 8.250 nan 0.000 0.457 174 A N 0.215 123.017 122.820 -0.030 0.000 2.208 174 A HA 0.037 4.357 4.320 0.000 0.000 0.209 174 A C 1.632 179.219 177.584 0.006 0.000 1.161 174 A CA 0.469 52.501 52.037 -0.009 0.000 0.782 174 A CB 0.182 19.171 19.000 -0.018 0.000 0.816 174 A HN 0.146 nan 8.150 nan 0.000 0.477 175 V N 0.525 120.436 119.914 -0.004 0.000 3.541 175 V HA -0.012 4.108 4.120 0.000 0.000 0.267 175 V C 0.806 176.915 176.094 0.026 0.000 1.213 175 V CA 0.339 62.639 62.300 0.000 0.000 1.149 175 V CB -1.252 30.556 31.823 -0.026 0.000 0.822 175 V HN 0.606 nan 8.190 nan 0.000 0.462 176 N N 0.611 119.349 118.700 0.063 0.000 2.454 176 N HA -0.020 4.720 4.740 0.000 0.000 0.260 176 N C 0.069 175.747 175.510 0.280 0.000 1.218 176 N CA 0.275 53.414 53.050 0.148 0.000 0.904 176 N CB -0.274 38.352 38.487 0.232 0.000 1.065 176 N HN 0.308 nan 8.380 nan 0.000 0.462 177 Y N -0.120 120.188 120.300 0.014 0.000 4.841 177 Y HA -0.276 4.274 4.550 0.000 0.000 0.242 177 Y C 1.270 177.179 175.900 0.014 0.000 1.002 177 Y CA 1.120 59.232 58.100 0.020 0.000 2.011 177 Y CB -1.633 36.838 38.460 0.018 0.000 1.554 177 Y HN 0.589 nan 8.280 nan 0.000 0.618 178 K N 0.414 120.866 120.400 0.086 0.000 2.353 178 K HA 0.328 4.648 4.320 0.000 0.000 0.195 178 K C -0.071 176.539 176.600 0.017 0.000 1.031 178 K CA 0.379 56.697 56.287 0.053 0.000 1.079 178 K CB 0.460 32.982 32.500 0.038 0.000 0.857 178 K HN 0.216 nan 8.250 nan 0.000 0.535 179 I N 2.693 123.256 120.570 -0.011 0.000 2.330 179 I HA 0.224 4.394 4.170 0.000 0.000 0.289 179 I C -0.694 175.428 176.117 0.008 0.000 1.001 179 I CA -1.216 60.068 61.300 -0.026 0.000 1.193 179 I CB 0.847 38.785 38.000 -0.103 0.000 1.345 179 I HN -0.022 nan 8.210 nan 0.000 0.461 180 L N 7.789 129.042 121.223 0.050 0.000 2.312 180 L HA 0.360 4.700 4.340 0.000 0.000 0.281 180 L C 0.264 177.198 176.870 0.106 0.000 1.070 180 L CA 0.148 55.024 54.840 0.061 0.000 0.805 180 L CB 0.660 42.753 42.059 0.056 0.000 1.174 180 L HN 0.626 nan 8.230 nan 0.000 0.434 181 D N 3.392 123.830 120.400 0.063 0.000 2.432 181 D HA 0.095 4.735 4.640 0.000 0.000 0.258 181 D C 0.858 177.138 176.300 -0.034 0.000 1.146 181 D CA -0.459 53.551 54.000 0.016 0.000 1.015 181 D CB 0.918 41.695 40.800 -0.038 0.000 1.107 181 D HN 0.474 nan 8.370 nan 0.000 0.529 182 R N -0.189 120.229 120.500 -0.137 0.000 2.103 182 R HA -0.151 4.189 4.340 0.000 0.000 0.242 182 R C 1.262 177.534 176.300 -0.047 0.000 1.142 182 R CA 1.620 57.647 56.100 -0.122 0.000 0.960 182 R CB -0.253 29.942 30.300 -0.175 0.000 0.858 182 R HN 0.451 nan 8.270 nan 0.000 0.439 183 E N 0.071 120.264 120.200 -0.012 0.000 2.403 183 E HA 0.023 4.373 4.350 0.000 0.000 0.188 183 E C -0.223 176.380 176.600 0.005 0.000 1.056 183 E CA -0.030 56.369 56.400 -0.003 0.000 0.892 183 E CB -0.130 29.573 29.700 0.004 0.000 1.049 183 E HN 0.302 nan 8.360 nan 0.000 0.465 184 N N 1.060 119.765 118.700 0.009 0.000 2.818 184 N HA -0.178 4.562 4.740 0.000 0.000 0.250 184 N C -0.859 174.666 175.510 0.024 0.000 1.108 184 N CA 0.548 53.608 53.050 0.016 0.000 0.745 184 N CB -0.735 37.759 38.487 0.011 0.000 1.104 184 N HN 0.152 nan 8.380 nan 0.000 0.557 185 R N 0.254 120.773 120.500 0.032 0.000 2.598 185 R HA 0.510 4.850 4.340 0.000 0.000 0.279 185 R C 0.168 176.488 176.300 0.033 0.000 0.984 185 R CA -0.747 55.373 56.100 0.033 0.000 0.999 185 R CB 1.178 31.499 30.300 0.035 0.000 1.114 185 R HN 0.107 nan 8.270 nan 0.000 0.493 186 R N 1.323 121.832 120.500 0.015 0.000 2.500 186 R HA 0.354 4.694 4.340 0.000 0.000 0.275 186 R C -0.088 176.161 176.300 -0.085 0.000 1.051 186 R CA -0.450 55.632 56.100 -0.029 0.000 1.088 186 R CB 0.765 31.041 30.300 -0.040 0.000 1.063 186 R HN 0.405 nan 8.270 nan 0.000 0.511 187 I N 1.816 122.322 120.570 -0.106 0.000 2.321 187 I HA 0.090 4.260 4.170 0.000 0.000 0.291 187 I C 0.415 176.389 176.117 -0.238 0.000 0.998 187 I CA -0.228 61.025 61.300 -0.078 0.000 1.227 187 I CB 1.599 39.573 38.000 -0.043 0.000 1.368 187 I HN 0.661 nan 8.210 nan 0.000 0.466 188 S N 7.541 123.076 115.700 -0.275 0.000 2.578 188 S HA 0.736 5.206 4.470 0.000 0.000 0.283 188 S C -0.641 173.896 174.600 -0.105 0.000 1.195 188 S CA -0.671 57.290 58.200 -0.400 0.000 1.050 188 S CB 1.490 64.421 63.200 -0.450 0.000 1.012 188 S HN 0.463 nan 8.310 nan 0.000 0.511 189 I N 2.640 123.184 120.570 -0.044 0.000 2.447 189 I HA 0.419 4.589 4.170 0.000 0.000 0.287 189 I C -0.812 175.299 176.117 -0.009 0.000 1.023 189 I CA -0.680 60.602 61.300 -0.031 0.000 1.083 189 I CB 1.583 39.561 38.000 -0.036 0.000 1.245 189 I HN 0.581 nan 8.210 nan 0.000 0.434 190 I N 6.880 127.422 120.570 -0.048 0.000 2.359 190 I HA 0.484 4.654 4.170 0.000 0.000 0.294 190 I C -0.391 175.681 176.117 -0.075 0.000 0.987 190 I CA -0.472 60.807 61.300 -0.034 0.000 1.225 190 I CB 1.508 39.485 38.000 -0.038 0.000 1.366 190 I HN 0.389 nan 8.210 nan 0.000 0.466 191 I N 6.357 126.908 120.570 -0.032 0.000 2.466 191 I HA 0.412 4.582 4.170 0.000 0.000 0.289 191 I C -0.744 175.415 176.117 0.070 0.000 1.026 191 I CA -0.618 60.677 61.300 -0.009 0.000 1.078 191 I CB 1.717 39.708 38.000 -0.015 0.000 1.249 191 I HN 0.559 nan 8.210 nan 0.000 0.429 192 N N 3.175 121.935 118.700 0.100 0.000 2.284 192 N HA 0.422 5.162 4.740 0.000 0.000 0.289 192 N C -0.838 174.750 175.510 0.130 0.000 1.179 192 N CA -0.583 52.532 53.050 0.109 0.000 0.774 192 N CB 2.315 40.817 38.487 0.025 0.000 1.548 192 N HN 0.598 nan 8.380 nan 0.000 0.473 193 S N -0.235 115.449 115.700 -0.028 0.000 2.645 193 S HA 0.799 5.269 4.470 0.000 0.000 0.266 193 S C 0.256 174.750 174.600 -0.176 0.000 1.258 193 S CA -0.461 57.476 58.200 -0.438 0.000 0.990 193 S CB 0.879 63.701 63.200 -0.629 0.000 0.967 193 S HN 0.740 nan 8.310 nan 0.000 0.556 194 S N -0.935 114.670 115.700 -0.158 0.000 2.611 194 S HA 0.679 5.149 4.470 0.000 0.000 0.270 194 S C -0.570 173.999 174.600 -0.051 0.000 1.131 194 S CA -0.743 57.436 58.200 -0.035 0.000 0.826 194 S CB 0.391 63.645 63.200 0.091 0.000 1.095 194 S HN 1.591 nan 8.310 nan 0.000 0.461 195 A N 1.108 123.878 122.820 -0.084 0.000 2.346 195 A HA 0.743 5.063 4.320 0.000 0.000 0.252 195 A C -2.535 174.823 177.584 -0.377 0.000 1.089 195 A CA -1.211 50.733 52.037 -0.156 0.000 0.797 195 A CB -1.207 17.714 19.000 -0.131 0.000 1.047 195 A HN 0.662 nan 8.150 nan 0.000 0.494 196 P HA 0.227 nan 4.420 nan 0.000 0.270 196 P C -2.457 174.197 177.300 -1.076 0.000 1.223 196 P CA -0.745 61.620 63.100 -1.225 0.000 0.785 196 P CB -0.393 30.743 31.700 -0.939 0.000 0.923 197 P HA -0.054 nan 4.420 nan 0.000 0.260 197 P C -0.565 176.008 177.300 -1.213 0.000 1.185 197 P CA 1.295 63.523 63.100 -1.454 0.000 0.763 197 P CB -0.275 30.498 31.700 -1.546 0.000 0.776 202 N N -0.450 118.252 118.700 0.003 0.000 2.419 202 N HA 0.323 5.063 4.740 0.000 0.000 0.216 202 N C 0.825 176.337 175.510 0.003 0.000 1.118 202 N CA 0.779 53.832 53.050 0.004 0.000 0.850 202 N CB 0.426 38.915 38.487 0.004 0.000 1.292 202 N HN 0.946 nan 8.380 nan 0.000 0.467 203 E N 0.476 120.677 120.200 0.001 0.000 2.422 203 E HA 0.345 4.695 4.350 0.000 0.000 0.260 203 E C -0.311 176.289 176.600 0.000 0.000 1.108 203 E CA -0.298 56.101 56.400 -0.001 0.000 0.943 203 E CB 0.454 30.152 29.700 -0.003 0.000 0.961 203 E HN 0.430 nan 8.360 nan 0.000 0.443 204 L N 3.101 124.323 121.223 -0.002 0.000 2.397 204 L HA 0.215 4.555 4.340 0.000 0.000 0.271 204 L C 0.773 177.642 176.870 -0.002 0.000 1.148 204 L CA -0.270 54.570 54.840 -0.001 0.000 0.825 204 L CB 0.513 42.571 42.059 -0.003 0.000 1.117 204 L HN 0.422 nan 8.230 nan 0.000 0.456 205 K N 3.241 123.641 120.400 0.000 0.000 2.326 205 K HA 0.096 4.416 4.320 0.000 0.000 0.275 205 K C -1.561 175.034 176.600 -0.007 0.000 1.018 205 K CA -1.401 54.886 56.287 -0.001 0.000 0.962 205 K CB 0.674 33.177 32.500 0.006 0.000 0.953 205 K HN 0.279 nan 8.250 nan 0.000 0.475 206 P HA -0.200 nan 4.420 nan 0.000 0.217 206 P C 0.157 177.447 177.300 -0.017 0.000 1.148 206 P CA 1.390 64.478 63.100 -0.021 0.000 0.834 206 P CB 0.275 31.955 31.700 -0.034 0.000 0.783 207 E N -1.018 119.173 120.200 -0.014 0.000 2.285 207 E HA -0.104 4.246 4.350 0.000 0.000 0.194 207 E C 1.981 178.578 176.600 -0.006 0.000 0.997 207 E CA 0.752 57.146 56.400 -0.010 0.000 0.845 207 E CB -0.529 29.166 29.700 -0.008 0.000 0.782 207 E HN 0.427 nan 8.360 nan 0.000 0.491 208 Q N -0.138 119.659 119.800 -0.004 0.000 2.187 208 Q HA -0.005 4.335 4.340 0.000 0.000 0.199 208 Q C 1.936 177.933 176.000 -0.005 0.000 0.957 208 Q CA 0.869 56.670 55.803 -0.003 0.000 0.857 208 Q CB 0.196 28.933 28.738 -0.001 0.000 0.929 208 Q HN 0.146 nan 8.270 nan 0.000 0.453 209 V N 1.361 121.271 119.914 -0.007 0.000 2.809 209 V HA -0.163 3.957 4.120 0.000 0.000 0.256 209 V C 1.933 178.022 176.094 -0.009 0.000 1.080 209 V CA 1.354 63.649 62.300 -0.009 0.000 1.102 209 V CB -0.272 31.544 31.823 -0.011 0.000 0.705 209 V HN 0.285 nan 8.190 nan 0.000 0.475 210 E N -0.119 120.076 120.200 -0.008 0.000 2.112 210 E HA -0.176 4.174 4.350 0.000 0.000 0.190 210 E C 2.176 178.774 176.600 -0.004 0.000 0.979 210 E CA 0.900 57.296 56.400 -0.007 0.000 0.814 210 E CB -0.019 29.677 29.700 -0.006 0.000 0.762 210 E HN 0.616 nan 8.360 nan 0.000 0.460 211 Q N 0.776 120.574 119.800 -0.003 0.000 2.096 211 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 211 Q C 2.096 178.095 176.000 -0.001 0.000 0.964 211 Q CA 0.725 56.527 55.803 -0.001 0.000 0.838 211 Q CB -0.290 28.448 28.738 -0.000 0.000 0.906 211 Q HN 0.208 nan 8.270 nan 0.000 0.444 212 L N 0.743 121.964 121.223 -0.003 0.000 2.046 212 L HA -0.100 4.240 4.340 0.000 0.000 0.208 212 L C 2.162 179.028 176.870 -0.006 0.000 1.077 212 L CA 2.064 56.902 54.840 -0.004 0.000 0.747 212 L CB -0.621 41.435 42.059 -0.005 0.000 0.896 212 L HN 0.244 nan 8.230 nan 0.000 0.432 213 K N -0.911 119.484 120.400 -0.009 0.000 2.057 213 K HA -0.208 4.112 4.320 0.000 0.000 0.207 213 K C 2.140 178.736 176.600 -0.007 0.000 1.049 213 K CA 1.727 58.006 56.287 -0.013 0.000 0.931 213 K CB -0.286 32.205 32.500 -0.014 0.000 0.714 213 K HN 0.333 nan 8.250 nan 0.000 0.440 214 L N 1.731 122.953 121.223 -0.002 0.000 2.027 214 L HA -0.113 4.227 4.340 0.000 0.000 0.206 214 L C 1.940 178.815 176.870 0.008 0.000 1.074 214 L CA 1.489 56.331 54.840 0.004 0.000 0.745 214 L CB -0.346 41.715 42.059 0.004 0.000 0.898 214 L HN 0.234 nan 8.230 nan 0.000 0.433 215 I N -1.073 119.501 120.570 0.006 0.000 2.091 215 I HA -0.402 3.768 4.170 0.000 0.000 0.239 215 I C 2.577 178.702 176.117 0.015 0.000 1.061 215 I CA 2.018 63.323 61.300 0.008 0.000 1.317 215 I CB -0.441 37.562 38.000 0.005 0.000 1.031 215 I HN 0.304 nan 8.210 nan 0.000 0.401 216 M N 0.666 120.272 119.600 0.010 0.000 2.108 216 M HA -0.244 4.236 4.480 0.000 0.000 0.257 216 M C 2.627 178.951 176.300 0.041 0.000 1.071 216 M CA 2.493 57.803 55.300 0.016 0.000 1.093 216 M CB -0.567 32.029 32.600 -0.007 0.000 1.345 216 M HN 0.453 nan 8.290 nan 0.000 0.403 217 S N 0.221 115.940 115.700 0.033 0.000 2.368 217 S HA -0.138 4.332 4.470 0.000 0.000 0.225 217 S C 1.578 176.230 174.600 0.086 0.000 1.030 217 S CA 1.012 59.250 58.200 0.063 0.000 0.999 217 S CB -0.553 62.669 63.200 0.037 0.000 0.844 217 S HN 0.472 nan 8.310 nan 0.000 0.459 218 K N 1.016 121.446 120.400 0.051 0.000 2.589 218 K HA 0.147 4.467 4.320 0.000 0.000 0.192 218 K C 0.973 177.596 176.600 0.037 0.000 1.029 218 K CA 0.292 56.601 56.287 0.038 0.000 1.031 218 K CB -0.009 32.503 32.500 0.021 0.000 0.821 218 K HN 0.454 nan 8.250 nan 0.000 0.502 219 R N -0.599 119.938 120.500 0.062 0.000 2.566 219 R HA 0.077 4.417 4.340 0.000 0.000 0.388 219 R C -0.736 175.620 176.300 0.092 0.000 0.989 219 R CA -0.318 55.812 56.100 0.050 0.000 1.164 219 R CB 0.424 30.745 30.300 0.036 0.000 1.459 219 R HN 0.028 nan 8.270 nan 0.000 0.553 220 Y N 2.051 122.340 120.300 -0.018 0.000 2.335 220 Y HA 0.266 4.816 4.550 0.000 0.000 0.339 220 Y C -0.671 175.219 175.900 -0.017 0.000 0.987 220 Y CA -1.970 56.119 58.100 -0.018 0.000 1.140 220 Y CB 1.132 39.583 38.460 -0.014 0.000 1.173 220 Y HN -0.076 nan 8.280 nan 0.000 0.486 221 D N 4.334 124.374 120.400 -0.601 0.000 2.441 221 D HA 0.223 4.863 4.640 0.000 0.000 0.221 221 D C 1.237 177.034 176.300 -0.838 0.000 1.156 221 D CA 0.304 53.983 54.000 -0.534 0.000 0.896 221 D CB 0.870 41.499 40.800 -0.285 0.000 1.028 221 D HN 0.861 nan 8.370 nan 0.000 0.509 222 G N 2.580 110.952 108.800 -0.713 0.000 2.469 222 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 222 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 222 G C 1.580 176.349 174.900 -0.218 0.000 1.136 222 G CA 1.204 46.036 45.100 -0.447 0.000 0.759 222 G HN 0.575 nan 8.290 nan 0.000 0.562 223 S N 0.133 115.728 115.700 -0.174 0.000 2.365 223 S HA -0.180 4.290 4.470 0.000 0.000 0.225 223 S C 1.922 176.470 174.600 -0.088 0.000 1.039 223 S CA 1.746 59.886 58.200 -0.099 0.000 1.033 223 S CB -0.288 62.861 63.200 -0.084 0.000 0.887 223 S HN 0.541 nan 8.310 nan 0.000 0.447 224 Q N 0.140 119.867 119.800 -0.123 0.000 2.155 224 Q HA 0.314 4.654 4.340 0.000 0.000 0.220 224 Q C -0.921 175.036 176.000 -0.071 0.000 0.819 224 Q CA -0.294 55.462 55.803 -0.078 0.000 1.032 224 Q CB 0.427 29.127 28.738 -0.064 0.000 1.151 224 Q HN 0.569 nan 8.270 nan 0.000 0.487 225 Q N -0.165 119.562 119.800 -0.122 0.000 2.447 225 Q HA -0.157 4.183 4.340 0.000 0.000 0.348 225 Q C -1.247 174.794 176.000 0.067 0.000 1.421 225 Q CA 0.417 56.235 55.803 0.026 0.000 0.978 225 Q CB -1.437 27.397 28.738 0.159 0.000 1.191 225 Q HN 0.107 nan 8.270 nan 0.000 0.371 226 V N 1.248 121.106 119.914 -0.093 0.000 2.443 226 V HA 0.500 4.620 4.120 0.000 0.000 0.293 226 V C -0.509 175.634 176.094 0.082 0.000 1.021 226 V CA -0.854 61.448 62.300 0.002 0.000 0.848 226 V CB 1.640 33.425 31.823 -0.063 0.000 0.998 226 V HN 0.374 nan 8.190 nan 0.000 0.424 227 L N 6.178 127.502 121.223 0.169 0.000 2.262 227 L HA 0.569 4.909 4.340 0.000 0.000 0.288 227 L C -0.090 176.812 176.870 0.054 0.000 1.035 227 L CA 0.025 54.970 54.840 0.176 0.000 0.820 227 L CB 1.059 43.207 42.059 0.149 0.000 1.204 227 L HN 0.766 nan 8.230 nan 0.000 0.424 228 D N 5.837 126.254 120.400 0.028 0.000 2.427 228 D HA 0.166 4.806 4.640 0.000 0.000 0.226 228 D C 0.073 176.367 176.300 -0.010 0.000 1.076 228 D CA -0.320 53.671 54.000 -0.014 0.000 0.849 228 D CB 1.494 42.268 40.800 -0.043 0.000 1.052 228 D HN 0.550 nan 8.370 nan 0.000 0.515 229 L N 1.586 122.800 121.223 -0.015 0.000 2.984 229 L HA 0.163 4.503 4.340 0.000 0.000 0.246 229 L C 0.925 177.782 176.870 -0.021 0.000 1.268 229 L CA -0.471 54.361 54.840 -0.012 0.000 1.054 229 L CB -0.040 42.015 42.059 -0.007 0.000 1.393 229 L HN 0.228 nan 8.230 nan 0.000 0.532 230 K N 1.163 121.542 120.400 -0.035 0.000 2.412 230 K HA 0.163 4.483 4.320 0.000 0.000 0.281 230 K C 1.172 177.757 176.600 -0.025 0.000 1.027 230 K CA 0.718 56.980 56.287 -0.040 0.000 0.989 230 K CB 0.595 33.057 32.500 -0.063 0.000 0.935 230 K HN 0.300 nan 8.250 nan 0.000 0.475 231 G N 4.271 113.061 108.800 -0.017 0.000 2.379 231 G HA2 -0.265 3.695 3.960 0.000 0.000 0.297 231 G HA3 -0.265 3.695 3.960 0.000 0.000 0.297 231 G C 0.482 175.380 174.900 -0.005 0.000 1.004 231 G CA 0.490 45.585 45.100 -0.008 0.000 0.921 231 G HN 0.695 nan 8.290 nan 0.000 0.511 232 L N -0.553 120.668 121.223 -0.003 0.000 2.270 232 L HA -0.039 4.301 4.340 0.000 0.000 0.217 232 L C 2.615 179.487 176.870 0.002 0.000 1.107 232 L CA 2.768 57.608 54.840 -0.001 0.000 0.772 232 L CB -0.223 41.837 42.059 0.000 0.000 0.902 232 L HN 0.522 nan 8.230 nan 0.000 0.439 233 R N -2.025 118.478 120.500 0.005 0.000 2.161 233 R HA 0.096 4.436 4.340 0.000 0.000 0.213 233 R C 0.650 176.953 176.300 0.005 0.000 1.055 233 R CA 0.949 57.053 56.100 0.007 0.000 0.996 233 R CB 0.226 30.533 30.300 0.012 0.000 0.901 233 R HN 0.262 nan 8.270 nan 0.000 0.456 234 S N 0.745 116.447 115.700 0.003 0.000 2.617 234 S HA 0.208 4.678 4.470 0.000 0.000 0.237 234 S C -1.472 173.127 174.600 -0.001 0.000 1.142 234 S CA -0.622 57.579 58.200 0.002 0.000 1.167 234 S CB 0.661 63.862 63.200 0.003 0.000 1.068 234 S HN 0.192 nan 8.310 nan 0.000 0.470 235 D N 1.457 121.856 120.400 -0.002 0.000 2.588 235 D HA 0.445 5.085 4.640 0.000 0.000 0.268 235 D C -1.586 174.712 176.300 -0.003 0.000 1.176 235 D CA -1.667 52.331 54.000 -0.004 0.000 1.080 235 D CB -0.208 40.588 40.800 -0.007 0.000 1.186 235 D HN -0.090 nan 8.370 nan 0.000 0.619 236 P HA -0.229 nan 4.420 nan 0.000 0.230 236 P C 0.858 178.157 177.300 -0.001 0.000 0.895 236 P CA 1.246 64.344 63.100 -0.003 0.000 1.085 236 P CB 0.053 31.751 31.700 -0.004 0.000 0.664 237 D N -0.924 119.476 120.400 -0.001 0.000 2.127 237 D HA -0.152 4.488 4.640 0.000 0.000 0.206 237 D C 2.019 178.320 176.300 0.001 0.000 0.989 237 D CA 1.708 55.709 54.000 0.000 0.000 0.877 237 D CB -1.040 39.761 40.800 0.001 0.000 1.042 237 D HN 0.082 nan 8.370 nan 0.000 0.455 238 L N -0.318 120.905 121.223 0.001 0.000 2.397 238 L HA -0.342 3.998 4.340 0.000 0.000 0.225 238 L C 2.612 179.483 176.870 0.002 0.000 1.116 238 L CA 1.827 56.668 54.840 0.002 0.000 0.850 238 L CB -1.414 40.646 42.059 0.001 0.000 0.919 238 L HN 0.073 nan 8.230 nan 0.000 0.453 239 V N -0.580 119.335 119.914 0.001 0.000 2.446 239 V HA -0.044 4.076 4.120 0.000 0.000 0.244 239 V C 2.769 178.864 176.094 0.001 0.000 1.039 239 V CA 1.512 63.813 62.300 0.002 0.000 1.045 239 V CB -0.418 31.406 31.823 0.001 0.000 0.681 239 V HN 0.491 nan 8.190 nan 0.000 0.459 240 A N 0.900 123.721 122.820 0.001 0.000 1.972 240 A HA -0.288 4.032 4.320 0.000 0.000 0.219 240 A C 2.244 179.829 177.584 0.002 0.000 1.169 240 A CA 1.984 54.022 52.037 0.001 0.000 0.635 240 A CB -0.496 18.504 19.000 0.000 0.000 0.810 240 A HN 0.768 nan 8.150 nan 0.000 0.446 241 Q N -1.306 118.495 119.800 0.002 0.000 2.084 241 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 241 Q C 0.839 176.840 176.000 0.003 0.000 0.978 241 Q CA 1.857 57.662 55.803 0.002 0.000 0.844 241 Q CB -0.365 28.375 28.738 0.002 0.000 0.898 241 Q HN 0.635 nan 8.270 nan 0.000 0.426 242 N N -0.304 118.398 118.700 0.003 0.000 2.949 242 N HA -0.127 4.613 4.740 0.000 0.000 0.180 242 N C -0.310 175.202 175.510 0.003 0.000 1.101 242 N CA 0.969 54.021 53.050 0.003 0.000 1.016 242 N CB -1.524 36.965 38.487 0.003 0.000 0.978 242 N HN 0.609 nan 8.380 nan 0.000 0.558 243 I N 0.163 120.735 120.570 0.004 0.000 2.499 243 I HA 0.460 4.630 4.170 0.000 0.000 0.296 243 I C 0.274 176.393 176.117 0.004 0.000 0.992 243 I CA -0.869 60.434 61.300 0.004 0.000 1.297 243 I CB 0.716 38.719 38.000 0.004 0.000 1.410 243 I HN 0.030 nan 8.210 nan 0.000 0.507 244 D N 4.885 125.288 120.400 0.005 0.000 2.339 244 D HA 0.250 4.890 4.640 0.000 0.000 0.245 244 D C -0.496 175.808 176.300 0.007 0.000 1.115 244 D CA -0.336 53.668 54.000 0.006 0.000 0.917 244 D CB 1.974 42.779 40.800 0.008 0.000 1.192 244 D HN 0.383 nan 8.370 nan 0.000 0.428 245 V N 1.925 121.843 119.914 0.008 0.000 2.398 245 V HA 0.168 4.288 4.120 0.000 0.000 0.282 245 V C -0.265 175.836 176.094 0.012 0.000 1.014 245 V CA -0.867 61.438 62.300 0.008 0.000 0.838 245 V CB 1.539 33.365 31.823 0.005 0.000 1.018 245 V HN 0.485 nan 8.190 nan 0.000 0.432 246 V N 6.429 126.352 119.914 0.015 0.000 2.275 246 V HA 0.285 4.405 4.120 0.000 0.000 0.272 246 V C 1.126 177.234 176.094 0.023 0.000 1.028 246 V CA -0.136 62.178 62.300 0.024 0.000 0.810 246 V CB 1.358 33.198 31.823 0.030 0.000 1.043 246 V HN 0.751 nan 8.190 nan 0.000 0.453 247 L N 3.436 124.672 121.223 0.021 0.000 2.265 247 L HA -0.135 4.205 4.340 0.000 0.000 0.215 247 L C 2.091 178.968 176.870 0.012 0.000 1.117 247 L CA 1.498 56.346 54.840 0.013 0.000 0.782 247 L CB -0.261 41.803 42.059 0.009 0.000 0.914 247 L HN 0.873 nan 8.230 nan 0.000 0.441 248 N N -0.414 118.311 118.700 0.041 0.000 2.461 248 N HA -0.071 4.669 4.740 0.000 0.000 0.188 248 N C 0.494 176.030 175.510 0.043 0.000 1.134 248 N CA 0.141 53.221 53.050 0.049 0.000 0.878 248 N CB 0.027 38.625 38.487 0.184 0.000 0.972 248 N HN 0.182 nan 8.380 nan 0.000 0.456 249 R N 0.584 121.106 120.500 0.038 0.000 2.297 249 R HA 0.239 4.579 4.340 0.000 0.000 0.308 249 R C 0.986 177.285 176.300 -0.001 0.000 1.029 249 R CA -0.661 55.458 56.100 0.033 0.000 0.929 249 R CB 1.357 31.678 30.300 0.035 0.000 1.046 249 R HN 0.176 nan 8.270 nan 0.000 0.461 250 R N 1.659 122.153 120.500 -0.010 0.000 2.094 250 R HA -0.212 4.128 4.340 0.000 0.000 0.239 250 R C 1.836 178.128 176.300 -0.014 0.000 1.137 250 R CA 2.612 58.698 56.100 -0.023 0.000 0.943 250 R CB -0.230 30.058 30.300 -0.021 0.000 0.850 250 R HN 0.760 nan 8.270 nan 0.000 0.433 251 S N -0.349 115.347 115.700 -0.005 0.000 2.402 251 S HA -0.248 4.222 4.470 0.000 0.000 0.233 251 S C 2.374 176.971 174.600 -0.006 0.000 1.030 251 S CA 1.253 59.450 58.200 -0.005 0.000 1.003 251 S CB -1.090 62.109 63.200 -0.001 0.000 0.813 251 S HN 0.616 nan 8.310 nan 0.000 0.477 252 C N 0.970 120.268 119.300 -0.004 0.000 2.518 252 C HA 0.195 4.655 4.460 0.000 0.000 0.279 252 C C 2.626 177.611 174.990 -0.008 0.000 1.279 252 C CA 1.069 60.085 59.018 -0.004 0.000 1.703 252 C CB -1.042 26.699 27.740 0.001 0.000 2.072 252 C HN 0.641 nan 8.230 nan 0.000 0.487 253 M N 2.063 121.656 119.600 -0.012 0.000 2.202 253 M HA 0.016 4.496 4.480 0.000 0.000 0.262 253 M C 2.042 178.333 176.300 -0.016 0.000 1.063 253 M CA 2.081 57.372 55.300 -0.016 0.000 1.097 253 M CB -0.832 31.753 32.600 -0.025 0.000 1.382 253 M HN 0.457 nan 8.290 nan 0.000 0.413 254 A N -0.190 122.620 122.820 -0.015 0.000 1.845 254 A HA 0.004 4.324 4.320 0.000 0.000 0.215 254 A C 2.420 179.996 177.584 -0.014 0.000 1.195 254 A CA 2.407 54.436 52.037 -0.014 0.000 0.616 254 A CB -1.602 17.391 19.000 -0.013 0.000 0.832 254 A HN 0.639 nan 8.150 nan 0.000 0.443 255 A N -1.039 121.774 122.820 -0.013 0.000 1.892 255 A HA -0.148 4.172 4.320 0.000 0.000 0.218 255 A C 2.326 179.900 177.584 -0.016 0.000 1.188 255 A CA 2.591 54.620 52.037 -0.013 0.000 0.631 255 A CB -1.518 17.476 19.000 -0.011 0.000 0.822 255 A HN 0.474 nan 8.150 nan 0.000 0.447 256 T N 0.576 115.121 114.554 -0.016 0.000 2.635 256 T HA -0.161 4.189 4.350 0.000 0.000 0.267 256 T C 1.820 176.507 174.700 -0.023 0.000 1.040 256 T CA 1.652 63.740 62.100 -0.019 0.000 1.156 256 T CB -0.488 68.371 68.868 -0.015 0.000 0.863 256 T HN 0.372 nan 8.240 nan 0.000 0.430 257 L N 0.271 121.482 121.223 -0.020 0.000 2.079 257 L HA -0.107 4.233 4.340 0.000 0.000 0.210 257 L C 2.866 179.722 176.870 -0.024 0.000 1.081 257 L CA 1.080 55.907 54.840 -0.021 0.000 0.752 257 L CB -0.382 41.668 42.059 -0.015 0.000 0.896 257 L HN 0.092 nan 8.230 nan 0.000 0.433 258 R N 0.797 121.284 120.500 -0.022 0.000 2.073 258 R HA -0.110 4.230 4.340 0.000 0.000 0.234 258 R C 2.083 178.365 176.300 -0.030 0.000 1.134 258 R CA 1.604 57.691 56.100 -0.022 0.000 0.952 258 R CB -0.556 29.733 30.300 -0.018 0.000 0.850 258 R HN 0.259 nan 8.270 nan 0.000 0.433 259 I N -0.056 120.494 120.570 -0.033 0.000 2.226 259 I HA -0.284 3.886 4.170 0.000 0.000 0.245 259 I C 2.081 178.160 176.117 -0.063 0.000 1.100 259 I CA 1.293 62.566 61.300 -0.044 0.000 1.374 259 I CB -0.277 37.697 38.000 -0.043 0.000 1.057 259 I HN 0.153 nan 8.210 nan 0.000 0.413 260 I N 0.554 121.086 120.570 -0.063 0.000 2.179 260 I HA -0.316 3.854 4.170 0.000 0.000 0.242 260 I C 2.648 178.722 176.117 -0.071 0.000 1.088 260 I CA 1.531 62.782 61.300 -0.082 0.000 1.357 260 I CB -0.459 37.505 38.000 -0.060 0.000 1.051 260 I HN 0.323 nan 8.210 nan 0.000 0.409 261 E N 1.134 121.306 120.200 -0.047 0.000 2.049 261 E HA -0.326 4.024 4.350 0.000 0.000 0.198 261 E C 2.124 178.700 176.600 -0.039 0.000 1.007 261 E CA 1.941 58.319 56.400 -0.036 0.000 0.809 261 E CB -0.068 29.617 29.700 -0.025 0.000 0.749 261 E HN 0.463 nan 8.360 nan 0.000 0.450 262 E N -0.756 119.420 120.200 -0.040 0.000 2.216 262 E HA -0.095 4.255 4.350 0.000 0.000 0.192 262 E C 1.480 178.051 176.600 -0.049 0.000 0.988 262 E CA 0.789 57.167 56.400 -0.037 0.000 0.834 262 E CB 0.225 29.907 29.700 -0.030 0.000 0.772 262 E HN 0.269 nan 8.360 nan 0.000 0.479 263 N N -0.336 118.320 118.700 -0.073 0.000 2.348 263 N HA 0.114 4.854 4.740 0.000 0.000 0.183 263 N C 0.270 175.690 175.510 -0.151 0.000 1.094 263 N CA 0.387 53.378 53.050 -0.098 0.000 0.885 263 N CB 1.189 39.613 38.487 -0.105 0.000 1.065 263 N HN 0.134 nan 8.380 nan 0.000 0.472 264 I N 1.044 121.513 120.570 -0.169 0.000 2.956 264 I HA 0.250 4.420 4.170 0.000 0.000 0.311 264 I C -2.131 173.919 176.117 -0.112 0.000 1.436 264 I CA -1.399 59.769 61.300 -0.219 0.000 0.872 264 I CB 1.803 39.566 38.000 -0.396 0.000 2.099 264 I HN -0.298 nan 8.210 nan 0.000 0.624 265 P HA -0.191 nan 4.420 nan 0.000 0.216 265 P C 0.926 178.218 177.300 -0.013 0.000 1.150 265 P CA 1.387 64.468 63.100 -0.032 0.000 0.837 265 P CB 0.103 31.790 31.700 -0.021 0.000 0.786 266 E N -0.618 119.581 120.200 -0.001 0.000 2.416 266 E HA 0.082 4.432 4.350 0.000 0.000 0.189 266 E C 0.322 176.952 176.600 0.050 0.000 1.091 266 E CA -0.375 56.041 56.400 0.027 0.000 0.889 266 E CB -1.334 28.390 29.700 0.040 0.000 1.015 266 E HN 0.102 nan 8.360 nan 0.000 0.479 267 L N 0.714 121.958 121.223 0.035 0.000 2.578 267 L HA -0.007 4.333 4.340 0.000 0.000 0.279 267 L C 0.323 177.231 176.870 0.063 0.000 1.227 267 L CA 0.615 55.498 54.840 0.071 0.000 0.900 267 L CB 0.439 42.511 42.059 0.022 0.000 1.144 267 L HN 0.316 nan 8.230 nan 0.000 0.496 268 L N 2.491 123.760 121.223 0.078 0.000 2.547 268 L HA 0.280 4.620 4.340 0.000 0.000 0.218 268 L C 0.630 177.521 176.870 0.035 0.000 1.048 268 L CA 0.249 55.117 54.840 0.047 0.000 0.859 268 L CB 0.234 42.317 42.059 0.040 0.000 1.128 268 L HN 0.707 nan 8.230 nan 0.000 0.483 269 S N 0.212 115.938 115.700 0.043 0.000 2.557 269 S HA 0.634 5.104 4.470 0.000 0.000 0.291 269 S C -1.383 173.231 174.600 0.023 0.000 1.116 269 S CA -0.463 57.750 58.200 0.022 0.000 0.992 269 S CB 1.619 64.824 63.200 0.008 0.000 1.028 269 S HN 0.039 nan 8.310 nan 0.000 0.484 270 L N 5.052 126.277 121.223 0.002 0.000 2.385 270 L HA 0.622 4.962 4.340 0.000 0.000 0.273 270 L C -0.725 176.124 176.870 -0.035 0.000 0.990 270 L CA -0.227 54.611 54.840 -0.003 0.000 0.821 270 L CB 1.787 43.846 42.059 0.000 0.000 1.279 270 L HN 0.795 nan 8.230 nan 0.000 0.412 271 N N 4.963 123.635 118.700 -0.047 0.000 2.476 271 N HA 0.409 5.149 4.740 0.000 0.000 0.257 271 N C -0.600 174.876 175.510 -0.056 0.000 0.970 271 N CA -0.438 52.561 53.050 -0.084 0.000 0.938 271 N CB 0.814 39.227 38.487 -0.124 0.000 1.144 271 N HN 0.775 nan 8.380 nan 0.000 0.500 272 L N 2.785 123.981 121.223 -0.045 0.000 3.110 272 L HA 0.210 4.550 4.340 0.000 0.000 0.266 272 L C 0.332 177.192 176.870 -0.017 0.000 1.257 272 L CA -0.338 54.488 54.840 -0.022 0.000 1.038 272 L CB 0.204 42.258 42.059 -0.007 0.000 1.395 272 L HN 0.497 nan 8.230 nan 0.000 0.566 273 S N -0.626 115.050 115.700 -0.040 0.000 2.585 273 S HA 0.170 4.640 4.470 0.000 0.000 0.273 273 S C 0.579 175.171 174.600 -0.013 0.000 1.339 273 S CA -0.556 57.627 58.200 -0.027 0.000 1.028 273 S CB 0.513 63.671 63.200 -0.070 0.000 0.906 273 S HN 0.486 nan 8.310 nan 0.000 0.528 274 N N 1.899 120.603 118.700 0.008 0.000 2.648 274 N HA -0.143 4.597 4.740 0.000 0.000 0.265 274 N C -0.857 174.664 175.510 0.018 0.000 1.100 274 N CA 0.459 53.517 53.050 0.014 0.000 0.715 274 N CB -1.530 36.958 38.487 0.001 0.000 0.881 274 N HN 0.774 nan 8.380 nan 0.000 0.548 275 N N 0.160 118.879 118.700 0.031 0.000 2.142 275 N HA 0.081 4.821 4.740 0.000 0.000 0.233 275 N C -0.139 175.408 175.510 0.061 0.000 1.335 275 N CA -0.311 52.760 53.050 0.036 0.000 0.837 275 N CB 0.623 39.126 38.487 0.026 0.000 1.238 275 N HN 0.291 nan 8.380 nan 0.000 0.501 276 R N 0.905 121.447 120.500 0.071 0.000 3.416 276 R HA -0.147 4.193 4.340 0.000 0.000 0.263 276 R C -0.545 175.863 176.300 0.178 0.000 1.053 276 R CA 0.517 56.680 56.100 0.104 0.000 0.705 276 R CB -1.894 28.459 30.300 0.088 0.000 1.124 276 R HN 0.288 nan 8.270 nan 0.000 0.444 277 L N 0.943 122.248 121.223 0.137 0.000 2.380 277 L HA 0.117 4.457 4.340 0.000 0.000 0.273 277 L C 1.333 178.317 176.870 0.191 0.000 1.138 277 L CA 0.127 55.038 54.840 0.117 0.000 0.832 277 L CB 0.351 42.436 42.059 0.043 0.000 1.124 277 L HN 0.296 nan 8.230 nan 0.000 0.454 278 Y N 0.854 121.173 120.300 0.032 0.000 2.590 278 Y HA 0.325 4.875 4.550 0.000 0.000 0.263 278 Y C 0.480 176.401 175.900 0.035 0.000 1.069 278 Y CA -0.907 57.214 58.100 0.034 0.000 1.242 278 Y CB 0.376 38.853 38.460 0.027 0.000 1.357 278 Y HN 0.495 nan 8.280 nan 0.000 0.556 279 R N 2.006 122.203 120.500 -0.505 0.000 2.607 279 R HA 0.387 4.727 4.340 0.000 0.000 0.278 279 R C -0.602 175.576 176.300 -0.204 0.000 1.637 279 R CA -0.386 55.504 56.100 -0.351 0.000 1.325 279 R CB 0.432 30.386 30.300 -0.578 0.000 1.211 279 R HN 0.494 nan 8.270 nan 0.000 0.565 280 L N 1.912 123.085 121.223 -0.083 0.000 2.450 280 L HA -0.120 4.220 4.340 0.000 0.000 0.224 280 L C 1.377 178.227 176.870 -0.034 0.000 1.149 280 L CA 1.004 55.821 54.840 -0.038 0.000 0.816 280 L CB -0.288 41.782 42.059 0.019 0.000 0.932 280 L HN 0.677 nan 8.230 nan 0.000 0.449 281 D N 0.556 120.928 120.400 -0.047 0.000 2.149 281 D HA -0.228 4.412 4.640 0.000 0.000 0.198 281 D C 1.592 177.870 176.300 -0.036 0.000 0.990 281 D CA 1.225 55.206 54.000 -0.032 0.000 0.839 281 D CB 0.161 40.942 40.800 -0.032 0.000 0.948 281 D HN 0.217 nan 8.370 nan 0.000 0.460 282 D N -0.344 120.019 120.400 -0.062 0.000 2.221 282 D HA -0.141 4.499 4.640 0.000 0.000 0.204 282 D C 1.546 177.826 176.300 -0.034 0.000 0.982 282 D CA 0.940 54.907 54.000 -0.055 0.000 0.857 282 D CB -0.325 40.425 40.800 -0.084 0.000 0.934 282 D HN 0.558 nan 8.370 nan 0.000 0.475 283 M N -1.070 118.514 119.600 -0.026 0.000 2.771 283 M HA 0.285 4.765 4.480 0.000 0.000 0.341 283 M C 0.908 177.210 176.300 0.005 0.000 1.226 283 M CA -0.286 55.008 55.300 -0.010 0.000 0.955 283 M CB 0.968 33.564 32.600 -0.008 0.000 1.318 283 M HN -0.202 nan 8.290 nan 0.000 0.514 284 S N -0.431 115.271 115.700 0.003 0.000 2.562 284 S HA -0.021 4.449 4.470 0.000 0.000 0.221 284 S C 1.527 176.136 174.600 0.014 0.000 0.975 284 S CA 0.646 58.854 58.200 0.014 0.000 0.918 284 S CB -0.468 62.737 63.200 0.008 0.000 0.772 284 S HN 0.688 nan 8.310 nan 0.000 0.531 285 S N 0.516 116.221 115.700 0.007 0.000 2.605 285 S HA 0.304 4.774 4.470 0.000 0.000 0.217 285 S C 1.312 175.917 174.600 0.009 0.000 0.958 285 S CA -0.239 57.964 58.200 0.006 0.000 0.919 285 S CB -0.657 62.543 63.200 0.000 0.000 0.780 285 S HN 0.565 nan 8.310 nan 0.000 0.507 286 I N 1.371 121.949 120.570 0.013 0.000 2.614 286 I HA -0.101 4.069 4.170 0.000 0.000 0.258 286 I C 1.776 177.907 176.117 0.022 0.000 1.189 286 I CA 0.729 62.037 61.300 0.014 0.000 1.462 286 I CB -0.041 37.970 38.000 0.017 0.000 1.092 286 I HN 0.177 nan 8.210 nan 0.000 0.442 287 V N 0.990 120.923 119.914 0.031 0.000 2.392 287 V HA -0.309 3.811 4.120 0.000 0.000 0.249 287 V C 2.151 178.261 176.094 0.026 0.000 1.059 287 V CA 2.079 64.402 62.300 0.038 0.000 1.051 287 V CB -0.719 31.129 31.823 0.042 0.000 0.658 287 V HN 0.545 nan 8.190 nan 0.000 0.455 288 Q N -1.057 118.753 119.800 0.017 0.000 2.396 288 Q HA 0.085 4.425 4.340 0.000 0.000 0.220 288 Q C 2.132 178.136 176.000 0.006 0.000 0.900 288 Q CA 0.401 56.211 55.803 0.011 0.000 0.925 288 Q CB -0.072 28.670 28.738 0.008 0.000 1.065 288 Q HN 0.502 nan 8.270 nan 0.000 0.535 289 K N 0.629 121.031 120.400 0.004 0.000 2.103 289 K HA 0.103 4.423 4.320 0.000 0.000 0.204 289 K C 0.376 176.973 176.600 -0.005 0.000 1.052 289 K CA 1.097 57.382 56.287 -0.004 0.000 0.945 289 K CB 0.187 32.682 32.500 -0.007 0.000 0.722 289 K HN 0.057 nan 8.250 nan 0.000 0.443 290 A N 1.587 124.408 122.820 0.002 0.000 2.923 290 A HA 0.298 4.618 4.320 0.000 0.000 0.343 290 A C -2.236 175.356 177.584 0.013 0.000 1.199 290 A CA -1.332 50.708 52.037 0.004 0.000 0.878 290 A CB 0.469 19.471 19.000 0.004 0.000 1.104 290 A HN -0.051 nan 8.150 nan 0.000 0.483 291 P HA -0.149 nan 4.420 nan 0.000 0.216 291 P C 0.531 177.844 177.300 0.021 0.000 1.150 291 P CA 1.510 64.620 63.100 0.017 0.000 0.837 291 P CB 0.113 31.820 31.700 0.013 0.000 0.786 292 N N -1.533 117.179 118.700 0.020 0.000 2.270 292 N HA 0.099 4.839 4.740 0.000 0.000 0.198 292 N C -0.036 175.487 175.510 0.022 0.000 1.117 292 N CA -0.261 52.802 53.050 0.022 0.000 0.845 292 N CB -0.396 38.104 38.487 0.022 0.000 0.980 292 N HN 0.033 nan 8.380 nan 0.000 0.486 293 L N 1.287 122.523 121.223 0.021 0.000 2.559 293 L HA -0.023 4.317 4.340 0.000 0.000 0.274 293 L C 0.688 177.563 176.870 0.009 0.000 1.205 293 L CA 0.964 55.813 54.840 0.016 0.000 0.907 293 L CB 0.448 42.514 42.059 0.012 0.000 1.153 293 L HN 0.118 nan 8.230 nan 0.000 0.490 294 K N 5.281 125.684 120.400 0.004 0.000 2.464 294 K HA 0.366 4.686 4.320 0.000 0.000 0.206 294 K C -0.393 176.196 176.600 -0.018 0.000 1.186 294 K CA 0.035 56.320 56.287 -0.004 0.000 0.990 294 K CB 0.757 33.262 32.500 0.008 0.000 1.003 294 K HN 0.455 nan 8.250 nan 0.000 0.562 295 I N 2.098 122.664 120.570 -0.006 0.000 2.466 295 I HA 0.307 4.477 4.170 0.000 0.000 0.289 295 I C -1.495 174.622 176.117 0.001 0.000 1.026 295 I CA -1.170 60.137 61.300 0.012 0.000 1.078 295 I CB 2.011 40.035 38.000 0.040 0.000 1.249 295 I HN -0.122 nan 8.210 nan 0.000 0.429 296 L N 6.429 127.656 121.223 0.006 0.000 2.410 296 L HA 0.517 4.857 4.340 0.000 0.000 0.270 296 L C -1.159 175.747 176.870 0.061 0.000 0.983 296 L CA -0.183 54.652 54.840 -0.007 0.000 0.822 296 L CB 1.981 43.997 42.059 -0.072 0.000 1.285 296 L HN 0.567 nan 8.230 nan 0.000 0.409 297 N N 4.070 122.767 118.700 -0.005 0.000 2.479 297 N HA 0.487 5.227 4.740 0.000 0.000 0.261 297 N C -0.396 175.117 175.510 0.005 0.000 0.979 297 N CA -0.346 52.684 53.050 -0.033 0.000 0.930 297 N CB 0.928 39.229 38.487 -0.311 0.000 1.172 297 N HN 0.756 nan 8.380 nan 0.000 0.499 298 L N 2.041 123.318 121.223 0.090 0.000 2.959 298 L HA 0.270 4.610 4.340 0.000 0.000 0.259 298 L C 0.388 177.322 176.870 0.105 0.000 1.185 298 L CA -0.284 54.603 54.840 0.080 0.000 0.998 298 L CB 0.107 42.219 42.059 0.090 0.000 1.337 298 L HN 0.517 nan 8.230 nan 0.000 0.555 299 S N -0.295 115.482 115.700 0.129 0.000 2.573 299 S HA 0.347 4.817 4.470 0.000 0.000 0.277 299 S C 1.275 175.926 174.600 0.085 0.000 1.346 299 S CA 0.270 58.556 58.200 0.143 0.000 1.034 299 S CB 1.058 64.377 63.200 0.198 0.000 0.879 299 S HN 0.483 nan 8.310 nan 0.000 0.528 300 G N 1.689 110.543 108.800 0.090 0.000 2.246 300 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 300 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 300 G C -0.013 174.924 174.900 0.061 0.000 1.055 300 G CA 0.152 45.290 45.100 0.064 0.000 0.851 300 G HN 0.769 nan 8.290 nan 0.000 0.500 301 N N -0.517 118.229 118.700 0.077 0.000 3.061 301 N HA 0.438 5.178 4.740 0.000 0.000 0.346 301 N C 0.200 175.765 175.510 0.092 0.000 1.392 301 N CA -0.576 52.523 53.050 0.082 0.000 0.762 301 N CB 0.716 39.256 38.487 0.088 0.000 1.367 301 N HN 0.285 nan 8.380 nan 0.000 0.607 302 E N 0.976 121.245 120.200 0.115 0.000 3.167 302 E HA 0.282 4.632 4.350 0.000 0.000 0.210 302 E C -0.571 176.114 176.600 0.143 0.000 1.004 302 E CA -0.083 56.385 56.400 0.113 0.000 1.256 302 E CB 0.316 30.075 29.700 0.097 0.000 1.193 302 E HN 0.277 nan 8.360 nan 0.000 0.448 303 L N 1.707 123.010 121.223 0.134 0.000 2.361 303 L HA 0.144 4.484 4.340 0.000 0.000 0.278 303 L C 1.443 178.385 176.870 0.121 0.000 1.113 303 L CA -0.168 54.754 54.840 0.136 0.000 0.849 303 L CB 0.625 42.763 42.059 0.132 0.000 1.155 303 L HN 0.021 nan 8.230 nan 0.000 0.452 304 K N 1.398 121.865 120.400 0.111 0.000 2.054 304 K HA 0.062 4.382 4.320 0.000 0.000 0.207 304 K C 0.917 177.563 176.600 0.077 0.000 1.031 304 K CA 0.446 56.783 56.287 0.083 0.000 0.952 304 K CB 0.041 32.581 32.500 0.065 0.000 0.775 304 K HN 0.541 nan 8.250 nan 0.000 0.447 305 S N 1.533 117.277 115.700 0.073 0.000 2.584 305 S HA 0.008 4.478 4.470 0.000 0.000 0.273 305 S C 1.007 175.667 174.600 0.100 0.000 1.311 305 S CA -0.258 57.978 58.200 0.060 0.000 1.034 305 S CB 1.154 64.381 63.200 0.044 0.000 0.939 305 S HN 0.313 nan 8.310 nan 0.000 0.513 306 E N 3.726 123.993 120.200 0.112 0.000 2.409 306 E HA -0.101 4.249 4.350 0.000 0.000 0.198 306 E C 1.788 178.469 176.600 0.136 0.000 1.024 306 E CA 0.684 57.202 56.400 0.196 0.000 0.861 306 E CB -0.061 29.822 29.700 0.305 0.000 0.788 306 E HN 0.604 nan 8.360 nan 0.000 0.521 307 R N 1.008 121.560 120.500 0.087 0.000 2.113 307 R HA -0.163 4.177 4.340 0.000 0.000 0.231 307 R C 2.006 178.343 176.300 0.062 0.000 1.129 307 R CA 1.723 57.858 56.100 0.059 0.000 0.915 307 R CB -0.353 29.971 30.300 0.040 0.000 0.837 307 R HN 0.151 nan 8.270 nan 0.000 0.430 308 E N 0.624 120.864 120.200 0.067 0.000 2.476 308 E HA -0.306 4.044 4.350 0.000 0.000 0.241 308 E C 1.892 178.539 176.600 0.078 0.000 1.154 308 E CA 1.618 58.058 56.400 0.066 0.000 1.002 308 E CB -0.549 29.199 29.700 0.080 0.000 0.834 308 E HN 0.428 nan 8.360 nan 0.000 0.454 309 L N 1.099 122.384 121.223 0.104 0.000 2.187 309 L HA -0.219 4.121 4.340 0.000 0.000 0.213 309 L C 2.176 179.076 176.870 0.050 0.000 1.100 309 L CA 1.496 56.419 54.840 0.138 0.000 0.765 309 L CB -0.749 41.412 42.059 0.170 0.000 0.904 309 L HN 0.168 nan 8.230 nan 0.000 0.437 310 D N -0.301 120.101 120.400 0.003 0.000 2.218 310 D HA -0.216 4.424 4.640 0.000 0.000 0.204 310 D C 1.678 177.966 176.300 -0.020 0.000 0.976 310 D CA 1.040 55.014 54.000 -0.044 0.000 0.853 310 D CB -0.349 40.434 40.800 -0.029 0.000 0.939 310 D HN 0.133 nan 8.370 nan 0.000 0.481 311 K N 0.355 120.765 120.400 0.016 0.000 2.504 311 K HA 0.065 4.385 4.320 0.000 0.000 0.195 311 K C 1.687 178.312 176.600 0.041 0.000 1.036 311 K CA 0.422 56.721 56.287 0.020 0.000 0.984 311 K CB 0.050 32.562 32.500 0.019 0.000 0.788 311 K HN 0.596 nan 8.250 nan 0.000 0.488 312 I N -3.027 117.590 120.570 0.079 0.000 4.102 312 I HA 0.227 4.397 4.170 0.000 0.000 0.325 312 I C 1.402 177.627 176.117 0.181 0.000 1.471 312 I CA -0.376 61.011 61.300 0.144 0.000 1.133 312 I CB 0.516 38.642 38.000 0.210 0.000 1.184 312 I HN -0.277 nan 8.210 nan 0.000 0.451 313 K N 2.728 123.114 120.400 -0.022 0.000 2.160 313 K HA -0.083 4.237 4.320 0.000 0.000 0.206 313 K C 1.829 178.385 176.600 -0.073 0.000 1.047 313 K CA 2.274 58.401 56.287 -0.267 0.000 0.930 313 K CB -1.021 31.307 32.500 -0.287 0.000 0.720 313 K HN 0.403 nan 8.250 nan 0.000 0.450 314 G N 0.789 109.604 108.800 0.024 0.000 2.501 314 G HA2 -0.107 3.853 3.960 0.000 0.000 0.220 314 G HA3 -0.107 3.853 3.960 0.000 0.000 0.220 314 G C 0.385 175.357 174.900 0.120 0.000 1.114 314 G CA 0.527 45.658 45.100 0.052 0.000 0.757 314 G HN 0.284 nan 8.290 nan 0.000 0.559 315 L N 0.366 121.726 121.223 0.229 0.000 2.453 315 L HA 0.146 4.486 4.340 0.000 0.000 0.272 315 L C 0.670 177.698 176.870 0.263 0.000 1.182 315 L CA -0.084 54.891 54.840 0.225 0.000 0.858 315 L CB 0.891 43.079 42.059 0.216 0.000 1.120 315 L HN 0.031 nan 8.230 nan 0.000 0.474 316 K N 4.819 125.305 120.400 0.143 0.000 3.006 316 K HA 0.263 4.583 4.320 0.000 0.000 0.262 316 K C -0.390 176.257 176.600 0.078 0.000 1.289 316 K CA -0.175 56.184 56.287 0.121 0.000 1.245 316 K CB -0.214 32.328 32.500 0.070 0.000 1.614 316 K HN 0.472 nan 8.250 nan 0.000 0.322 317 L N 0.896 122.154 121.223 0.058 0.000 2.456 317 L HA -0.010 4.330 4.340 0.000 0.000 0.272 317 L C 1.284 178.131 176.870 -0.039 0.000 1.189 317 L CA 0.453 55.240 54.840 -0.089 0.000 0.846 317 L CB 0.475 42.285 42.059 -0.414 0.000 1.111 317 L HN 0.426 nan 8.230 nan 0.000 0.475 318 E N 0.732 120.906 120.200 -0.043 0.000 2.434 318 E HA 0.107 4.457 4.350 0.000 0.000 0.207 318 E C -0.050 176.525 176.600 -0.042 0.000 0.929 318 E CA 0.101 56.487 56.400 -0.022 0.000 1.001 318 E CB 1.006 30.703 29.700 -0.004 0.000 1.016 318 E HN 0.555 nan 8.360 nan 0.000 0.502 319 E N 1.079 121.248 120.200 -0.051 0.000 2.275 319 E HA 0.424 4.774 4.350 0.000 0.000 0.270 319 E C -1.945 174.632 176.600 -0.039 0.000 0.882 319 E CA -0.610 55.769 56.400 -0.036 0.000 0.758 319 E CB 1.753 31.486 29.700 0.055 0.000 1.195 319 E HN -0.084 nan 8.360 nan 0.000 0.419 320 L N 4.011 125.180 121.223 -0.090 0.000 2.434 320 L HA 0.669 5.009 4.340 0.000 0.000 0.260 320 L C -2.220 174.634 176.870 -0.027 0.000 0.983 320 L CA -0.298 54.517 54.840 -0.041 0.000 0.820 320 L CB 1.512 43.435 42.059 -0.225 0.000 1.361 320 L HN 0.537 nan 8.230 nan 0.000 0.410 321 W N 5.607 126.875 121.300 -0.054 0.000 2.683 321 W HA 0.656 5.316 4.660 0.000 0.000 0.329 321 W C -0.086 176.454 176.519 0.036 0.000 1.037 321 W CA -0.338 57.009 57.345 0.002 0.000 1.232 321 W CB 1.589 31.046 29.460 -0.005 0.000 1.390 321 W HN 0.340 nan 8.180 nan 0.000 0.465 322 L N 1.417 122.806 121.223 0.277 0.000 3.076 322 L HA 0.073 4.413 4.340 0.000 0.000 0.271 322 L C 0.273 177.290 176.870 0.244 0.000 1.152 322 L CA -0.299 54.692 54.840 0.252 0.000 0.996 322 L CB 0.029 42.252 42.059 0.273 0.000 1.453 322 L HN 0.395 nan 8.230 nan 0.000 0.571 323 D N 0.534 121.079 120.400 0.242 0.000 2.515 323 D HA 0.222 4.862 4.640 0.000 0.000 0.232 323 D C 1.291 177.680 176.300 0.149 0.000 1.157 323 D CA 1.065 55.166 54.000 0.169 0.000 0.871 323 D CB 0.448 41.344 40.800 0.161 0.000 1.200 323 D HN 0.241 nan 8.370 nan 0.000 0.466 324 G N 1.359 110.222 108.800 0.105 0.000 2.194 324 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 324 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 324 G C -0.106 174.847 174.900 0.088 0.000 0.987 324 G CA -0.130 45.023 45.100 0.090 0.000 0.635 324 G HN 0.704 nan 8.290 nan 0.000 0.520 325 N N 0.770 119.535 118.700 0.108 0.000 2.421 325 N HA 0.426 5.166 4.740 0.000 0.000 0.285 325 N C 1.505 177.076 175.510 0.101 0.000 1.027 325 N CA 0.395 53.512 53.050 0.112 0.000 0.918 325 N CB 1.620 40.193 38.487 0.144 0.000 1.152 325 N HN 0.352 nan 8.380 nan 0.000 0.485 326 S N 1.530 117.279 115.700 0.082 0.000 2.462 326 S HA -0.212 4.258 4.470 0.000 0.000 0.243 326 S C 1.867 176.513 174.600 0.077 0.000 1.003 326 S CA 0.901 59.139 58.200 0.063 0.000 0.970 326 S CB -0.445 62.783 63.200 0.047 0.000 0.762 326 S HN 0.603 nan 8.310 nan 0.000 0.510 327 L N 0.098 121.392 121.223 0.119 0.000 2.265 327 L HA 0.115 4.455 4.340 0.000 0.000 0.215 327 L C 2.267 179.277 176.870 0.232 0.000 1.117 327 L CA 0.674 55.608 54.840 0.156 0.000 0.782 327 L CB -1.717 40.474 42.059 0.219 0.000 0.914 327 L HN 0.307 nan 8.230 nan 0.000 0.441 328 C N 0.267 119.690 119.300 0.204 0.000 2.440 328 C HA -0.147 4.313 4.460 0.000 0.000 0.278 328 C C 2.551 177.620 174.990 0.130 0.000 1.295 328 C CA 0.909 60.024 59.018 0.161 0.000 1.738 328 C CB -1.128 26.593 27.740 -0.032 0.000 1.987 328 C HN 0.712 nan 8.230 nan 0.000 0.492 329 D N 0.693 121.128 120.400 0.058 0.000 2.228 329 D HA -0.156 4.484 4.640 0.000 0.000 0.203 329 D C 1.880 178.176 176.300 -0.007 0.000 0.988 329 D CA 1.466 55.478 54.000 0.021 0.000 0.864 329 D CB -0.231 40.573 40.800 0.005 0.000 0.928 329 D HN 0.389 nan 8.370 nan 0.000 0.469 330 T N -0.116 114.398 114.554 -0.066 0.000 2.822 330 T HA -0.138 4.212 4.350 0.000 0.000 0.270 330 T C 0.448 174.870 174.700 -0.463 0.000 1.064 330 T CA 0.772 62.680 62.100 -0.320 0.000 1.131 330 T CB -0.142 68.400 68.868 -0.543 0.000 0.858 330 T HN 0.071 nan 8.240 nan 0.000 0.483 331 F N -0.356 119.609 119.950 0.026 0.000 2.470 331 F HA 0.509 5.036 4.527 0.000 0.000 0.329 331 F C 1.339 177.140 175.800 0.001 0.000 1.072 331 F CA -1.250 56.771 58.000 0.035 0.000 0.989 331 F CB 1.127 40.181 39.000 0.089 0.000 1.193 331 F HN -0.412 nan 8.300 nan 0.000 0.481 332 R N 0.119 120.738 120.500 0.198 0.000 2.300 332 R HA 0.114 4.454 4.340 0.000 0.000 0.199 332 R C -0.971 175.381 176.300 0.086 0.000 0.920 332 R CA 0.385 56.546 56.100 0.102 0.000 1.046 332 R CB -0.176 30.165 30.300 0.068 0.000 0.984 332 R HN 0.783 nan 8.270 nan 0.000 0.493 333 D N -2.326 118.143 120.400 0.116 0.000 2.685 333 D HA -0.011 4.629 4.640 0.000 0.000 0.236 333 D C 0.225 176.560 176.300 0.059 0.000 1.233 333 D CA -0.664 53.373 54.000 0.061 0.000 0.760 333 D CB 0.598 41.428 40.800 0.049 0.000 1.410 333 D HN -0.377 nan 8.370 nan 0.000 0.439 334 Q N 0.525 120.338 119.800 0.021 0.000 2.234 334 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 334 Q C 1.592 177.622 176.000 0.050 0.000 0.980 334 Q CA 1.453 57.285 55.803 0.048 0.000 0.869 334 Q CB -0.310 28.436 28.738 0.013 0.000 0.912 334 Q HN 0.582 nan 8.270 nan 0.000 0.436 335 S N 0.524 116.243 115.700 0.031 0.000 2.351 335 S HA -0.154 4.316 4.470 0.000 0.000 0.220 335 S C 2.089 176.700 174.600 0.019 0.000 1.035 335 S CA 1.873 60.086 58.200 0.022 0.000 1.031 335 S CB -0.579 62.638 63.200 0.029 0.000 0.928 335 S HN 0.442 nan 8.310 nan 0.000 0.433 336 T N 1.160 115.748 114.554 0.056 0.000 2.684 336 T HA -0.154 4.196 4.350 0.000 0.000 0.267 336 T C 1.582 176.227 174.700 -0.091 0.000 1.036 336 T CA 1.673 63.825 62.100 0.088 0.000 1.148 336 T CB -0.582 68.440 68.868 0.257 0.000 0.863 336 T HN 0.435 nan 8.240 nan 0.000 0.436 337 Y N 1.866 121.895 120.300 -0.451 0.000 2.053 337 Y HA -0.180 4.370 4.550 0.000 0.000 0.277 337 Y C 2.095 177.697 175.900 -0.496 0.000 1.159 337 Y CA 0.966 58.508 58.100 -0.931 0.000 1.125 337 Y CB -0.724 37.381 38.460 -0.592 0.000 0.969 337 Y HN 0.201 nan 8.280 nan 0.000 0.492 338 I N -0.692 119.715 120.570 -0.272 0.000 2.264 338 I HA -0.360 3.810 4.170 0.000 0.000 0.248 338 I C 2.390 178.387 176.117 -0.200 0.000 1.111 338 I CA 1.532 62.671 61.300 -0.269 0.000 1.382 338 I CB -0.605 37.327 38.000 -0.114 0.000 1.060 338 I HN 0.171 nan 8.210 nan 0.000 0.418 339 S N 1.073 116.696 115.700 -0.129 0.000 2.353 339 S HA -0.207 4.263 4.470 0.000 0.000 0.222 339 S C 2.332 176.888 174.600 -0.074 0.000 1.035 339 S CA 1.412 59.574 58.200 -0.064 0.000 1.025 339 S CB -0.532 62.661 63.200 -0.011 0.000 0.902 339 S HN 0.557 nan 8.310 nan 0.000 0.440 340 A N 1.249 124.010 122.820 -0.098 0.000 1.883 340 A HA -0.104 4.216 4.320 0.000 0.000 0.217 340 A C 2.106 179.639 177.584 -0.084 0.000 1.186 340 A CA 1.565 53.582 52.037 -0.034 0.000 0.624 340 A CB -0.736 18.312 19.000 0.081 0.000 0.822 340 A HN 0.398 nan 8.150 nan 0.000 0.444 341 I N -0.995 119.453 120.570 -0.204 0.000 2.252 341 I HA -0.119 4.051 4.170 0.000 0.000 0.245 341 I C 2.449 178.562 176.117 -0.006 0.000 1.102 341 I CA 1.538 62.767 61.300 -0.117 0.000 1.385 341 I CB -0.338 37.491 38.000 -0.284 0.000 1.064 341 I HN 0.258 nan 8.210 nan 0.000 0.414 342 R N 0.526 120.995 120.500 -0.052 0.000 2.237 342 R HA -0.150 4.190 4.340 0.000 0.000 0.219 342 R C 2.198 178.482 176.300 -0.026 0.000 1.080 342 R CA 0.813 56.911 56.100 -0.002 0.000 0.995 342 R CB -0.256 30.032 30.300 -0.021 0.000 0.875 342 R HN 0.265 nan 8.270 nan 0.000 0.462 343 E N 0.394 120.560 120.200 -0.055 0.000 2.153 343 E HA -0.202 4.148 4.350 0.000 0.000 0.194 343 E C 1.310 177.826 176.600 -0.140 0.000 0.988 343 E CA 1.286 57.644 56.400 -0.069 0.000 0.811 343 E CB 0.193 29.863 29.700 -0.048 0.000 0.746 343 E HN 0.206 nan 8.360 nan 0.000 0.466 344 R N -1.370 118.985 120.500 -0.241 0.000 2.128 344 R HA 0.110 4.450 4.340 0.000 0.000 0.211 344 R C 0.489 176.318 176.300 -0.785 0.000 1.067 344 R CA 0.566 56.334 56.100 -0.555 0.000 1.010 344 R CB 0.204 30.024 30.300 -0.799 0.000 0.922 344 R HN 0.002 nan 8.270 nan 0.000 0.457 345 F N 0.065 119.998 119.950 -0.029 0.000 2.471 345 F HA 0.372 4.899 4.527 0.000 0.000 0.318 345 F C -1.773 174.012 175.800 -0.026 0.000 1.308 345 F CA -2.474 55.511 58.000 -0.024 0.000 1.162 345 F CB 1.408 40.391 39.000 -0.029 0.000 1.383 345 F HN -0.148 nan 8.300 nan 0.000 0.552 346 P HA -0.270 nan 4.420 nan 0.000 0.222 346 P C 0.649 177.985 177.300 0.059 0.000 1.155 346 P CA 1.954 65.082 63.100 0.047 0.000 0.890 346 P CB 0.095 31.809 31.700 0.023 0.000 0.790 347 K N -1.231 119.215 120.400 0.076 0.000 2.596 347 K HA 0.123 4.443 4.320 0.000 0.000 0.211 347 K C 0.222 176.849 176.600 0.045 0.000 1.046 347 K CA -0.484 55.835 56.287 0.052 0.000 1.202 347 K CB -0.371 32.157 32.500 0.047 0.000 0.925 347 K HN 0.100 nan 8.250 nan 0.000 0.486 348 L N 1.282 122.539 121.223 0.056 0.000 2.453 348 L HA 0.001 4.341 4.340 0.000 0.000 0.272 348 L C 0.694 177.558 176.870 -0.011 0.000 1.182 348 L CA 0.546 55.397 54.840 0.018 0.000 0.858 348 L CB 0.475 42.547 42.059 0.022 0.000 1.120 348 L HN 0.168 nan 8.230 nan 0.000 0.474 349 L N 3.499 124.705 121.223 -0.028 0.000 2.577 349 L HA 0.342 4.682 4.340 0.000 0.000 0.225 349 L C 0.534 177.373 176.870 -0.051 0.000 1.053 349 L CA -0.122 54.700 54.840 -0.030 0.000 0.866 349 L CB 0.042 42.090 42.059 -0.018 0.000 1.132 349 L HN 0.511 nan 8.230 nan 0.000 0.486 350 R N 0.691 121.144 120.500 -0.079 0.000 2.621 350 R HA 0.639 4.979 4.340 0.000 0.000 0.292 350 R C -1.644 174.528 176.300 -0.212 0.000 0.969 350 R CA -0.606 55.416 56.100 -0.130 0.000 0.887 350 R CB 2.903 33.128 30.300 -0.125 0.000 1.180 350 R HN -0.157 nan 8.270 nan 0.000 0.450 351 L N 3.023 124.093 121.223 -0.255 0.000 2.446 351 L HA 0.382 4.722 4.340 0.000 0.000 0.268 351 L C -1.016 175.610 176.870 -0.407 0.000 0.975 351 L CA 0.006 54.664 54.840 -0.303 0.000 0.848 351 L CB 1.428 43.384 42.059 -0.172 0.000 1.225 351 L HN 0.705 nan 8.230 nan 0.000 0.410 352 D N 4.178 124.093 120.400 -0.809 0.000 2.981 352 D HA -0.175 4.465 4.640 0.000 0.000 0.223 352 D C 1.014 176.512 176.300 -1.337 0.000 1.151 352 D CA 1.526 54.972 54.000 -0.924 0.000 0.827 352 D CB -1.198 39.498 40.800 -0.172 0.000 1.101 352 D HN 1.329 nan 8.370 nan 0.000 0.426 353 G N -0.840 106.945 108.800 -1.691 0.000 2.217 353 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 353 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 353 G C 0.153 174.648 174.900 -0.675 0.000 0.990 353 G CA 0.394 44.878 45.100 -1.026 0.000 0.627 353 G HN 0.588 nan 8.290 nan 0.000 0.522 354 H N 0.870 119.755 119.070 -0.307 0.000 2.479 354 H HA 0.592 5.148 4.556 0.000 0.000 0.335 354 H C -0.296 174.946 175.328 -0.143 0.000 1.142 354 H CA -0.423 55.526 56.048 -0.165 0.000 1.234 354 H CB 1.430 31.116 29.762 -0.128 0.000 1.503 354 H HN 0.233 nan 8.280 nan 0.000 0.510 355 E N 1.742 121.962 120.200 0.032 0.000 2.289 355 E HA 0.242 4.592 4.350 0.000 0.000 0.278 355 E C -0.125 176.473 176.600 -0.003 0.000 1.032 355 E CA -0.358 56.039 56.400 -0.005 0.000 0.854 355 E CB 0.778 30.478 29.700 -0.001 0.000 1.046 355 E HN 0.291 nan 8.360 nan 0.000 0.409 356 L N 4.424 125.634 121.223 -0.022 0.000 2.379 356 L HA 0.447 4.787 4.340 0.000 0.000 0.269 356 L C -1.889 174.970 176.870 -0.019 0.000 1.084 356 L CA -2.181 52.645 54.840 -0.024 0.000 0.802 356 L CB 0.634 42.670 42.059 -0.037 0.000 1.175 356 L HN 0.335 nan 8.230 nan 0.000 0.448 357 P HA 0.173 nan 4.420 nan 0.000 0.271 357 P C -2.412 174.879 177.300 -0.015 0.000 1.216 357 P CA -0.840 62.250 63.100 -0.015 0.000 0.771 357 P CB -0.072 31.620 31.700 -0.015 0.000 0.864 358 P HA 0.026 nan 4.420 nan 0.000 0.263 358 P C -2.261 175.030 177.300 -0.016 0.000 1.175 358 P CA -0.370 62.721 63.100 -0.016 0.000 0.761 358 P CB -0.803 30.886 31.700 -0.019 0.000 0.794 359 P HA 0.118 nan 4.420 nan 0.000 0.267 359 P C -0.410 176.879 177.300 -0.018 0.000 1.205 359 P CA 0.408 63.506 63.100 -0.003 0.000 0.765 359 P CB 0.265 31.969 31.700 0.006 0.000 0.828 360 I N 2.549 123.109 120.570 -0.018 0.000 2.304 360 I HA 0.420 4.590 4.170 0.000 0.000 0.291 360 I C 0.618 176.687 176.117 -0.080 0.000 1.018 360 I CA -0.493 60.756 61.300 -0.084 0.000 1.260 360 I CB 0.953 38.890 38.000 -0.105 0.000 1.390 360 I HN 0.323 nan 8.210 nan 0.000 0.475 361 A N 6.657 129.402 122.820 -0.125 0.000 2.306 361 A HA 0.848 5.168 4.320 0.000 0.000 0.330 361 A C -0.881 176.589 177.584 -0.190 0.000 1.146 361 A CA -0.293 51.722 52.037 -0.037 0.000 0.827 361 A CB 0.781 19.780 19.000 -0.001 0.000 1.178 361 A HN 0.535 nan 8.150 nan 0.000 0.490 362 F N 0.000 119.948 119.950 -0.004 0.000 2.286 362 F HA 0.000 4.527 4.527 0.000 0.000 0.279 362 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 362 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574