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 1ekj_1_D DATA FIRST_RESID 119 DATA SEQUENCE SEASERIKTG FLHFKKEKYD KNPALYGELA KGQSPPFMVF ACSDSRVCPS DATA SEQUENCE HVLDFQPGEA FVVRNVANLV PPYDQAKYAG TGAAIEYAVL HLKVSNIVVI DATA SEQUENCE GHSACGGIKG LLSFPFDGTY STDFIEEWVK IGLPAKAKVK AQHGDAPFAE DATA SEQUENCE LCTHCEKEAV NASLGNLLTY PFVREGLVNK TLALKGGYYD FVKGSFELWG DATA SEQUENCE LEFGLSSTFS V 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 119 S HA 0.000 nan 4.470 nan 0.000 0.327 119 S C 0.000 174.598 174.600 -0.003 0.000 1.055 119 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 119 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 120 E N 4.628 124.826 120.200 -0.003 0.000 2.085 120 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 120 E C 1.803 178.402 176.600 -0.002 0.000 0.994 120 E CA 1.963 58.362 56.400 -0.001 0.000 0.801 120 E CB -0.289 29.410 29.700 -0.002 0.000 0.743 120 E HN 0.718 nan 8.360 nan 0.000 0.453 121 A N 0.682 123.499 122.820 -0.005 0.000 1.873 121 A HA -0.138 4.181 4.320 -0.000 0.000 0.215 121 A C 2.427 180.007 177.584 -0.006 0.000 1.186 121 A CA 1.766 53.799 52.037 -0.007 0.000 0.616 121 A CB -0.703 18.291 19.000 -0.010 0.000 0.823 121 A HN 0.345 nan 8.150 nan 0.000 0.442 122 S N -0.249 115.446 115.700 -0.008 0.000 2.419 122 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 122 S C 1.844 176.445 174.600 0.001 0.000 1.016 122 S CA 1.425 59.619 58.200 -0.009 0.000 0.974 122 S CB -0.217 62.975 63.200 -0.013 0.000 0.786 122 S HN 0.591 nan 8.310 nan 0.000 0.492 123 E N 1.895 122.097 120.200 0.005 0.000 2.047 123 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 123 E C 2.181 178.794 176.600 0.021 0.000 0.987 123 E CA 0.739 57.147 56.400 0.013 0.000 0.799 123 E CB -0.220 29.486 29.700 0.010 0.000 0.752 123 E HN 0.100 nan 8.360 nan 0.000 0.449 124 R N 0.641 121.149 120.500 0.014 0.000 2.091 124 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 124 R C 2.275 178.591 176.300 0.027 0.000 1.136 124 R CA 1.334 57.444 56.100 0.016 0.000 0.959 124 R CB -0.760 29.542 30.300 0.005 0.000 0.856 124 R HN 0.324 nan 8.270 nan 0.000 0.437 125 I N 0.463 121.045 120.570 0.021 0.000 2.353 125 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 125 I C 2.636 178.791 176.117 0.065 0.000 1.119 125 I CA 1.078 62.395 61.300 0.029 0.000 1.417 125 I CB -0.287 37.713 38.000 -0.001 0.000 1.078 125 I HN 0.181 nan 8.210 nan 0.000 0.421 126 K N 0.731 121.163 120.400 0.054 0.000 2.002 126 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 126 K C 2.090 178.763 176.600 0.122 0.000 1.048 126 K CA 2.071 58.406 56.287 0.080 0.000 0.930 126 K CB -0.099 32.430 32.500 0.048 0.000 0.714 126 K HN 0.205 nan 8.250 nan 0.000 0.438 127 T N 0.059 114.667 114.554 0.090 0.000 2.652 127 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 127 T C 1.806 176.583 174.700 0.129 0.000 1.039 127 T CA 1.509 63.666 62.100 0.095 0.000 1.153 127 T CB -0.794 68.114 68.868 0.067 0.000 0.863 127 T HN 0.540 nan 8.240 nan 0.000 0.428 128 G N 0.722 109.588 108.800 0.111 0.000 2.476 128 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 128 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 128 G C 1.382 176.400 174.900 0.197 0.000 1.164 128 G CA 0.795 45.960 45.100 0.109 0.000 0.768 128 G HN 0.465 nan 8.290 nan 0.000 0.560 129 F N 1.247 121.248 119.950 0.085 0.000 2.134 129 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 129 F C 2.517 178.414 175.800 0.161 0.000 1.097 129 F CA 1.094 59.173 58.000 0.131 0.000 1.264 129 F CB -0.247 38.789 39.000 0.060 0.000 1.001 129 F HN 0.048 nan 8.300 nan 0.000 0.479 130 L N -0.559 120.721 121.223 0.095 0.000 2.079 130 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 130 L C 2.701 179.527 176.870 -0.072 0.000 1.081 130 L CA 1.688 56.506 54.840 -0.037 0.000 0.752 130 L CB -1.174 40.918 42.059 0.055 0.000 0.896 130 L HN 0.291 nan 8.230 nan 0.000 0.433 131 H N 0.097 119.131 119.070 -0.061 0.000 2.353 131 H HA -0.242 4.314 4.556 -0.000 0.000 0.300 131 H C 2.134 177.414 175.328 -0.081 0.000 1.090 131 H CA 1.992 58.011 56.048 -0.047 0.000 1.327 131 H CB -0.202 29.567 29.762 0.012 0.000 1.383 131 H HN 0.331 nan 8.280 nan 0.000 0.508 132 F N 1.860 121.833 119.950 0.038 0.000 2.102 132 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 132 F C 2.425 178.085 175.800 -0.234 0.000 1.105 132 F CA 1.373 59.331 58.000 -0.069 0.000 1.239 132 F CB -0.337 38.568 39.000 -0.159 0.000 0.991 132 F HN -0.079 nan 8.300 nan 0.000 0.474 133 K N 1.373 121.312 120.400 -0.769 0.000 2.034 133 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 133 K C 2.073 178.381 176.600 -0.486 0.000 1.051 133 K CA 2.549 58.344 56.287 -0.820 0.000 0.931 133 K CB -0.577 31.493 32.500 -0.717 0.000 0.715 133 K HN 0.588 nan 8.250 nan 0.000 0.446 134 K N -0.456 119.740 120.400 -0.340 0.000 2.186 134 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 134 K C 1.663 178.123 176.600 -0.233 0.000 1.052 134 K CA 0.737 56.880 56.287 -0.242 0.000 0.965 134 K CB 0.054 32.440 32.500 -0.190 0.000 0.746 134 K HN -0.100 nan 8.250 nan 0.000 0.457 135 E N 1.287 121.333 120.200 -0.258 0.000 2.170 135 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 135 E C 1.400 177.924 176.600 -0.128 0.000 0.981 135 E CA 1.014 57.303 56.400 -0.185 0.000 0.830 135 E CB 0.309 29.893 29.700 -0.195 0.000 0.775 135 E HN 0.400 nan 8.360 nan 0.000 0.470 136 K N -1.038 119.225 120.400 -0.228 0.000 2.312 136 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 136 K C 2.064 178.466 176.600 -0.331 0.000 1.121 136 K CA -0.063 56.122 56.287 -0.171 0.000 0.923 136 K CB -0.096 32.399 32.500 -0.010 0.000 1.162 136 K HN -0.067 nan 8.250 nan 0.000 0.478 137 Y N 3.007 122.700 120.300 -1.012 0.000 2.070 137 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 137 Y C 1.745 177.331 175.900 -0.525 0.000 1.148 137 Y CA 1.926 59.347 58.100 -1.132 0.000 1.125 137 Y CB 0.012 37.684 38.460 -1.314 0.000 0.975 137 Y HN 0.079 nan 8.280 nan 0.000 0.492 138 D N -0.230 120.052 120.400 -0.196 0.000 2.219 138 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 138 D C 1.478 177.711 176.300 -0.112 0.000 0.970 138 D CA 1.191 55.124 54.000 -0.112 0.000 0.851 138 D CB -0.172 40.583 40.800 -0.074 0.000 0.943 138 D HN 0.433 nan 8.370 nan 0.000 0.488 139 K N 0.443 120.775 120.400 -0.114 0.000 2.487 139 K HA 0.097 4.416 4.320 -0.000 0.000 0.192 139 K C 0.218 176.800 176.600 -0.030 0.000 1.027 139 K CA 0.170 56.418 56.287 -0.064 0.000 1.054 139 K CB 0.424 32.889 32.500 -0.059 0.000 0.824 139 K HN 0.017 nan 8.250 nan 0.000 0.510 140 N N 1.122 119.814 118.700 -0.012 0.000 2.687 140 N HA 0.068 4.808 4.740 -0.000 0.000 0.275 140 N C -2.307 173.224 175.510 0.035 0.000 1.789 140 N CA -0.760 52.314 53.050 0.039 0.000 0.806 140 N CB 1.369 39.933 38.487 0.128 0.000 1.256 140 N HN 0.000 nan 8.380 nan 0.000 0.500 141 P HA -0.128 nan 4.420 nan 0.000 0.218 141 P C 1.287 178.565 177.300 -0.036 0.000 1.149 141 P CA 0.977 64.047 63.100 -0.050 0.000 0.817 141 P CB 0.555 32.230 31.700 -0.041 0.000 0.785 142 A N 0.925 123.723 122.820 -0.037 0.000 1.858 142 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 142 A C 2.383 179.926 177.584 -0.069 0.000 1.190 142 A CA 1.296 53.308 52.037 -0.042 0.000 0.617 142 A CB -1.641 17.336 19.000 -0.038 0.000 0.827 142 A HN 0.148 nan 8.150 nan 0.000 0.443 143 L N -1.253 119.903 121.223 -0.112 0.000 1.976 143 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 143 L C 2.437 179.130 176.870 -0.294 0.000 1.071 143 L CA 2.358 57.066 54.840 -0.221 0.000 0.746 143 L CB -1.158 40.715 42.059 -0.311 0.000 0.890 143 L HN 0.538 nan 8.230 nan 0.000 0.432 144 Y N 0.234 120.444 120.300 -0.150 0.000 2.403 144 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 144 Y C 2.536 178.376 175.900 -0.100 0.000 1.143 144 Y CA 1.046 59.041 58.100 -0.175 0.000 1.257 144 Y CB -0.695 37.455 38.460 -0.516 0.000 0.984 144 Y HN 0.303 nan 8.280 nan 0.000 0.550 145 G N -0.397 108.406 108.800 0.005 0.000 2.403 145 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 145 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 145 G C 1.574 176.481 174.900 0.012 0.000 1.154 145 G CA 0.681 45.792 45.100 0.018 0.000 0.784 145 G HN 0.220 nan 8.290 nan 0.000 0.538 146 E N 0.425 120.613 120.200 -0.021 0.000 2.112 146 E HA 0.081 4.430 4.350 -0.000 0.000 0.190 146 E C 2.672 179.268 176.600 -0.006 0.000 0.979 146 E CA 0.163 56.552 56.400 -0.018 0.000 0.814 146 E CB -0.274 29.404 29.700 -0.037 0.000 0.762 146 E HN 0.410 nan 8.360 nan 0.000 0.460 147 L N 0.546 121.755 121.223 -0.022 0.000 2.191 147 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 147 L C 2.330 179.243 176.870 0.073 0.000 1.103 147 L CA 0.868 55.714 54.840 0.010 0.000 0.769 147 L CB -0.478 41.564 42.059 -0.028 0.000 0.908 147 L HN 0.033 nan 8.230 nan 0.000 0.438 148 A N 0.142 123.018 122.820 0.093 0.000 2.067 148 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 148 A C 2.199 179.830 177.584 0.078 0.000 1.158 148 A CA 1.221 53.326 52.037 0.113 0.000 0.661 148 A CB -0.208 18.866 19.000 0.124 0.000 0.801 148 A HN 0.373 nan 8.150 nan 0.000 0.452 149 K N -1.255 119.178 120.400 0.054 0.000 2.361 149 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 149 K C 0.769 177.393 176.600 0.040 0.000 1.039 149 K CA 0.519 56.831 56.287 0.041 0.000 1.001 149 K CB 0.237 32.753 32.500 0.027 0.000 0.795 149 K HN 0.497 nan 8.250 nan 0.000 0.495 150 G N 1.265 110.092 108.800 0.045 0.000 2.337 150 G HA2 0.031 3.991 3.960 -0.000 0.000 0.298 150 G HA3 0.031 3.991 3.960 -0.000 0.000 0.298 150 G C -2.133 172.792 174.900 0.042 0.000 1.335 150 G CA -1.016 44.112 45.100 0.047 0.000 0.875 150 G HN 0.114 nan 8.290 nan 0.000 0.579 151 Q N -1.754 118.074 119.800 0.046 0.000 2.397 151 Q HA 0.765 5.105 4.340 -0.000 0.000 0.275 151 Q C -0.683 175.326 176.000 0.015 0.000 1.090 151 Q CA -0.554 55.274 55.803 0.042 0.000 0.809 151 Q CB 2.291 31.079 28.738 0.083 0.000 1.362 151 Q HN 1.469 nan 8.270 nan 0.000 0.431 152 S N 0.119 115.819 115.700 0.001 0.000 2.512 152 S HA 0.362 4.832 4.470 -0.000 0.000 0.161 152 S C -2.544 172.044 174.600 -0.021 0.000 1.383 152 S CA -0.900 57.284 58.200 -0.027 0.000 1.248 152 S CB 0.316 63.496 63.200 -0.033 0.000 1.488 152 S HN 0.649 nan 8.310 nan 0.000 0.382 153 P HA 0.308 nan 4.420 nan 0.000 0.271 153 P C -2.257 175.025 177.300 -0.030 0.000 1.216 153 P CA -1.035 62.075 63.100 0.018 0.000 0.771 153 P CB 0.976 32.710 31.700 0.056 0.000 0.864 154 P HA 0.102 nan 4.420 nan 0.000 0.240 154 P C -0.175 176.880 177.300 -0.409 0.000 1.190 154 P CA 0.731 63.672 63.100 -0.265 0.000 0.781 154 P CB 0.193 31.667 31.700 -0.376 0.000 0.931 155 F N -0.096 119.819 119.950 -0.059 0.000 2.522 155 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 155 F C 0.620 176.383 175.800 -0.063 0.000 1.077 155 F CA -1.264 56.692 58.000 -0.072 0.000 0.944 155 F CB 1.684 40.589 39.000 -0.158 0.000 1.175 155 F HN -0.329 nan 8.300 nan 0.000 0.468 156 M N 3.443 123.166 119.600 0.204 0.000 2.321 156 M HA 0.766 5.246 4.480 -0.000 0.000 0.315 156 M C -2.116 174.265 176.300 0.134 0.000 1.052 156 M CA -0.549 54.850 55.300 0.165 0.000 0.936 156 M CB 1.507 34.205 32.600 0.164 0.000 1.639 156 M HN 0.397 nan 8.290 nan 0.000 0.433 157 V N 5.322 125.236 119.914 -0.001 0.000 2.588 157 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 157 V C -1.210 174.844 176.094 -0.067 0.000 1.042 157 V CA -0.517 61.804 62.300 0.035 0.000 0.877 157 V CB 1.919 33.732 31.823 -0.016 0.000 0.996 157 V HN 0.749 nan 8.190 nan 0.000 0.425 158 F N 2.995 122.989 119.950 0.074 0.000 2.420 158 F HA 0.846 5.373 4.527 -0.000 0.000 0.342 158 F C 0.503 176.360 175.800 0.095 0.000 1.113 158 F CA -0.202 57.843 58.000 0.076 0.000 1.059 158 F CB 1.919 40.968 39.000 0.081 0.000 1.128 158 F HN 0.629 nan 8.300 nan 0.000 0.475 159 A N 1.776 124.741 122.820 0.242 0.000 2.587 159 A HA 0.579 4.898 4.320 -0.000 0.000 0.293 159 A C -1.208 176.502 177.584 0.210 0.000 1.087 159 A CA -0.814 51.352 52.037 0.215 0.000 0.692 159 A CB 0.933 20.023 19.000 0.150 0.000 1.291 159 A HN 0.849 nan 8.150 nan 0.000 0.407 160 C N 0.215 119.657 119.300 0.237 0.000 2.657 160 C HA 0.427 4.887 4.460 -0.000 0.000 0.404 160 C C 1.964 177.034 174.990 0.133 0.000 1.291 160 C CA 0.486 59.645 59.018 0.236 0.000 2.218 160 C CB 0.346 28.309 27.740 0.372 0.000 2.687 160 C HN 0.857 nan 8.230 nan 0.000 0.634 161 S N 1.442 117.214 115.700 0.121 0.000 2.481 161 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 161 S C 0.601 175.228 174.600 0.044 0.000 0.996 161 S CA 0.440 58.675 58.200 0.058 0.000 0.942 161 S CB -0.481 62.742 63.200 0.039 0.000 0.768 161 S HN 0.934 nan 8.310 nan 0.000 0.520 162 D N 2.064 122.505 120.400 0.067 0.000 2.752 162 D HA -0.073 4.567 4.640 -0.000 0.000 0.225 162 D C 1.169 177.458 176.300 -0.018 0.000 1.104 162 D CA 0.457 54.476 54.000 0.031 0.000 0.832 162 D CB 0.701 41.493 40.800 -0.013 0.000 1.161 162 D HN 0.307 nan 8.370 nan 0.000 0.505 163 S N 3.864 119.550 115.700 -0.023 0.000 2.507 163 S HA -0.123 4.346 4.470 -0.000 0.000 0.235 163 S C 1.435 175.997 174.600 -0.063 0.000 0.988 163 S CA 0.550 58.728 58.200 -0.037 0.000 0.944 163 S CB 0.044 63.221 63.200 -0.038 0.000 0.762 163 S HN 0.565 nan 8.310 nan 0.000 0.526 164 R N 0.758 121.191 120.500 -0.111 0.000 2.334 164 R HA 0.219 4.558 4.340 -0.000 0.000 0.216 164 R C 0.952 177.250 176.300 -0.003 0.000 0.905 164 R CA 0.658 56.658 56.100 -0.167 0.000 1.064 164 R CB 0.436 30.450 30.300 -0.477 0.000 1.046 164 R HN 0.526 nan 8.270 nan 0.000 0.508 165 V N -3.031 116.899 119.914 0.025 0.000 2.988 165 V HA 0.261 4.381 4.120 -0.000 0.000 0.356 165 V C 0.235 176.372 176.094 0.072 0.000 1.380 165 V CA -1.101 61.277 62.300 0.130 0.000 1.184 165 V CB -0.410 31.454 31.823 0.070 0.000 1.204 165 V HN 0.055 nan 8.190 nan 0.000 0.530 166 C N 4.239 123.576 119.300 0.061 0.000 2.409 166 C HA 0.143 4.603 4.460 -0.000 0.000 0.399 166 C C 0.322 175.335 174.990 0.038 0.000 1.505 166 C CA 0.166 59.220 59.018 0.060 0.000 1.435 166 C CB -0.272 27.544 27.740 0.127 0.000 2.462 166 C HN 0.576 nan 8.230 nan 0.000 0.619 167 P HA -0.121 nan 4.420 nan 0.000 0.218 167 P C 1.529 178.876 177.300 0.080 0.000 1.148 167 P CA 1.410 64.550 63.100 0.067 0.000 0.822 167 P CB 0.078 31.859 31.700 0.135 0.000 0.784 168 S N -1.012 114.710 115.700 0.037 0.000 2.359 168 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 168 S C 1.939 176.461 174.600 -0.131 0.000 1.035 168 S CA 1.104 59.294 58.200 -0.018 0.000 1.018 168 S CB -0.960 62.149 63.200 -0.150 0.000 0.876 168 S HN 0.303 nan 8.310 nan 0.000 0.448 169 H N 0.490 119.519 119.070 -0.068 0.000 2.276 169 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 169 H C 2.423 177.634 175.328 -0.196 0.000 1.073 169 H CA 1.538 57.521 56.048 -0.109 0.000 1.311 169 H CB -0.884 28.825 29.762 -0.088 0.000 1.379 169 H HN 0.194 nan 8.280 nan 0.000 0.494 170 V N 1.198 121.042 119.914 -0.116 0.000 2.324 170 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 170 V C 2.409 178.241 176.094 -0.436 0.000 1.060 170 V CA 1.587 63.676 62.300 -0.352 0.000 1.042 170 V CB -0.446 31.058 31.823 -0.532 0.000 0.650 170 V HN 0.265 nan 8.190 nan 0.000 0.450 171 L N -0.603 120.321 121.223 -0.498 0.000 2.728 171 L HA 0.279 4.619 4.340 -0.000 0.000 0.238 171 L C 0.762 177.191 176.870 -0.736 0.000 1.143 171 L CA 0.180 54.554 54.840 -0.777 0.000 0.937 171 L CB -0.101 41.236 42.059 -1.203 0.000 1.225 171 L HN 0.368 nan 8.230 nan 0.000 0.507 172 D N 0.635 120.782 120.400 -0.421 0.000 2.723 172 D HA -0.258 4.381 4.640 -0.000 0.000 0.236 172 D C -0.139 176.024 176.300 -0.228 0.000 1.138 172 D CA 0.559 54.406 54.000 -0.255 0.000 0.676 172 D CB -1.249 39.424 40.800 -0.212 0.000 1.069 172 D HN 0.133 nan 8.370 nan 0.000 0.430 173 F N 0.538 120.395 119.950 -0.155 0.000 2.484 173 F HA 0.230 4.757 4.527 -0.000 0.000 0.360 173 F C 1.570 177.317 175.800 -0.089 0.000 1.101 173 F CA -0.269 57.651 58.000 -0.134 0.000 1.251 173 F CB 0.664 39.572 39.000 -0.153 0.000 1.132 173 F HN -0.094 nan 8.300 nan 0.000 0.570 174 Q N 4.528 124.432 119.800 0.175 0.000 2.205 174 Q HA 0.329 4.669 4.340 -0.000 0.000 0.249 174 Q C -2.280 173.758 176.000 0.063 0.000 0.948 174 Q CA -2.461 53.395 55.803 0.088 0.000 0.895 174 Q CB 0.577 29.348 28.738 0.054 0.000 1.249 174 Q HN 0.277 nan 8.270 nan 0.000 0.458 175 P HA -0.017 nan 4.420 nan 0.000 0.264 175 P C 0.447 177.739 177.300 -0.013 0.000 1.183 175 P CA 0.967 64.085 63.100 0.031 0.000 0.763 175 P CB 0.397 32.153 31.700 0.093 0.000 0.807 176 G N 2.596 111.397 108.800 0.002 0.000 2.195 176 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 176 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 176 G C 0.834 175.744 174.900 0.018 0.000 0.984 176 G CA 0.200 45.303 45.100 0.004 0.000 0.633 176 G HN 0.555 nan 8.290 nan 0.000 0.525 177 E N -0.214 119.995 120.200 0.016 0.000 2.251 177 E HA 0.473 4.823 4.350 -0.000 0.000 0.194 177 E C 1.100 177.674 176.600 -0.043 0.000 0.964 177 E CA 0.766 57.197 56.400 0.052 0.000 0.868 177 E CB 0.454 30.249 29.700 0.158 0.000 0.828 177 E HN 0.808 nan 8.360 nan 0.000 0.481 178 A N 1.082 123.763 122.820 -0.232 0.000 2.375 178 A HA 0.412 4.732 4.320 -0.000 0.000 0.295 178 A C -1.453 176.035 177.584 -0.160 0.000 1.066 178 A CA -0.590 51.239 52.037 -0.347 0.000 0.722 178 A CB 0.502 18.836 19.000 -1.109 0.000 1.206 178 A HN 0.166 nan 8.150 nan 0.000 0.435 179 F N 3.912 123.762 119.950 -0.167 0.000 2.444 179 F HA 0.533 5.060 4.527 -0.000 0.000 0.360 179 F C -0.374 175.319 175.800 -0.179 0.000 1.106 179 F CA 0.025 57.952 58.000 -0.122 0.000 1.170 179 F CB 0.809 39.769 39.000 -0.066 0.000 1.113 179 F HN 0.328 nan 8.300 nan 0.000 0.521 180 V N 6.937 126.502 119.914 -0.580 0.000 2.513 180 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 180 V C -0.612 175.171 176.094 -0.517 0.000 1.035 180 V CA -0.881 61.154 62.300 -0.443 0.000 0.889 180 V CB 1.661 33.306 31.823 -0.296 0.000 0.988 180 V HN 0.522 nan 8.190 nan 0.000 0.440 181 V N 5.538 125.179 119.914 -0.454 0.000 2.487 181 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 181 V C -0.169 175.818 176.094 -0.178 0.000 1.028 181 V CA -0.702 61.363 62.300 -0.392 0.000 0.860 181 V CB 1.902 33.337 31.823 -0.647 0.000 0.991 181 V HN 0.836 nan 8.190 nan 0.000 0.427 182 R N 3.948 124.396 120.500 -0.088 0.000 2.561 182 R HA 0.674 5.014 4.340 -0.000 0.000 0.297 182 R C -0.963 175.358 176.300 0.035 0.000 0.969 182 R CA -0.658 55.446 56.100 0.006 0.000 0.879 182 R CB 2.239 32.524 30.300 -0.025 0.000 1.178 182 R HN 0.973 nan 8.270 nan 0.000 0.445 183 N N -1.184 117.587 118.700 0.119 0.000 3.106 183 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 183 N C -1.220 174.398 175.510 0.179 0.000 1.506 183 N CA -0.870 52.232 53.050 0.086 0.000 0.876 183 N CB 0.740 39.304 38.487 0.129 0.000 1.452 183 N HN 0.103 nan 8.380 nan 0.000 0.542 184 V N 0.683 120.684 119.914 0.145 0.000 2.434 184 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 184 V C 1.122 177.503 176.094 0.478 0.000 1.005 184 V CA 0.970 63.436 62.300 0.276 0.000 1.089 184 V CB -0.730 31.222 31.823 0.216 0.000 0.978 184 V HN 1.244 nan 8.190 nan 0.000 0.474 185 A N 5.311 128.340 122.820 0.349 0.000 2.945 185 A HA -0.208 4.111 4.320 -0.000 0.000 0.251 185 A C 0.890 178.636 177.584 0.271 0.000 1.355 185 A CA 1.047 53.258 52.037 0.291 0.000 0.905 185 A CB -2.467 16.677 19.000 0.240 0.000 1.104 185 A HN 2.395 nan 8.150 nan 0.000 0.733 186 N N -2.786 116.105 118.700 0.317 0.000 2.716 186 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 186 N C -0.326 175.319 175.510 0.224 0.000 1.033 186 N CA 1.513 54.746 53.050 0.304 0.000 0.727 186 N CB -2.166 36.489 38.487 0.279 0.000 0.950 186 N HN 0.943 nan 8.380 nan 0.000 0.541 187 L N -0.332 121.037 121.223 0.243 0.000 2.375 187 L HA 0.527 4.866 4.340 -0.000 0.000 0.271 187 L C 0.290 177.116 176.870 -0.072 0.000 1.107 187 L CA -1.133 53.713 54.840 0.010 0.000 0.806 187 L CB 1.320 43.264 42.059 -0.192 0.000 1.146 187 L HN 0.078 nan 8.230 nan 0.000 0.447 188 V N 4.028 123.775 119.914 -0.279 0.000 2.304 188 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 188 V C -2.012 173.898 176.094 -0.307 0.000 1.018 188 V CA -1.537 60.548 62.300 -0.359 0.000 0.814 188 V CB 1.149 32.626 31.823 -0.578 0.000 1.021 188 V HN 0.604 nan 8.190 nan 0.000 0.440 189 P HA 0.332 nan 4.420 nan 0.000 0.274 189 P C -2.701 174.474 177.300 -0.208 0.000 1.256 189 P CA -1.706 61.048 63.100 -0.576 0.000 0.795 189 P CB 0.397 31.231 31.700 -1.444 0.000 1.038 190 P HA 0.084 nan 4.420 nan 0.000 0.276 190 P C -0.403 176.908 177.300 0.017 0.000 1.252 190 P CA -0.448 62.632 63.100 -0.034 0.000 0.802 190 P CB 0.329 32.008 31.700 -0.036 0.000 1.035 191 Y N 1.281 121.301 120.300 -0.466 0.000 2.852 191 Y HA -0.020 4.530 4.550 -0.000 0.000 0.343 191 Y C 0.195 176.062 175.900 -0.056 0.000 1.280 191 Y CA 1.098 58.904 58.100 -0.490 0.000 1.604 191 Y CB -0.220 37.791 38.460 -0.747 0.000 1.216 191 Y HN 0.278 nan 8.280 nan 0.000 0.541 192 D N 5.858 126.308 120.400 0.082 0.000 2.333 192 D HA 0.056 4.696 4.640 -0.000 0.000 0.225 192 D C -0.144 176.178 176.300 0.037 0.000 1.345 192 D CA -0.338 53.758 54.000 0.160 0.000 0.971 192 D CB 1.145 42.086 40.800 0.235 0.000 1.451 192 D HN 0.788 nan 8.370 nan 0.000 0.561 193 Q N 1.361 121.157 119.800 -0.006 0.000 2.291 193 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 193 Q C 1.797 177.809 176.000 0.020 0.000 0.976 193 Q CA 1.587 57.386 55.803 -0.007 0.000 0.875 193 Q CB 0.332 29.096 28.738 0.044 0.000 0.927 193 Q HN 0.510 nan 8.270 nan 0.000 0.450 194 A N 0.900 123.728 122.820 0.014 0.000 1.935 194 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 194 A C 1.692 179.240 177.584 -0.060 0.000 1.178 194 A CA 0.899 52.930 52.037 -0.010 0.000 0.640 194 A CB 0.160 19.155 19.000 -0.008 0.000 0.825 194 A HN 0.120 nan 8.150 nan 0.000 0.447 195 K N -2.248 118.058 120.400 -0.157 0.000 2.365 195 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 195 K C -0.489 175.886 176.600 -0.376 0.000 1.079 195 K CA 0.469 56.529 56.287 -0.379 0.000 0.979 195 K CB 0.366 32.384 32.500 -0.803 0.000 0.929 195 K HN 0.559 nan 8.250 nan 0.000 0.523 196 Y N -0.154 120.224 120.300 0.129 0.000 2.577 196 Y HA 0.342 4.892 4.550 -0.000 0.000 0.307 196 Y C 1.078 177.061 175.900 0.138 0.000 0.940 196 Y CA -0.762 57.444 58.100 0.177 0.000 1.132 196 Y CB 0.813 39.396 38.460 0.204 0.000 1.184 196 Y HN -0.015 nan 8.280 nan 0.000 0.611 197 A N 0.416 123.356 122.820 0.200 0.000 1.933 197 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 197 A C 2.382 180.056 177.584 0.150 0.000 1.175 197 A CA 1.976 54.093 52.037 0.133 0.000 0.628 197 A CB -0.950 18.095 19.000 0.076 0.000 0.814 197 A HN 0.706 nan 8.150 nan 0.000 0.444 198 G N -0.960 107.936 108.800 0.160 0.000 2.446 198 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 198 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 198 G C 1.598 176.604 174.900 0.177 0.000 1.168 198 G CA 1.725 46.903 45.100 0.130 0.000 0.771 198 G HN 0.428 nan 8.290 nan 0.000 0.551 199 T N 0.789 115.502 114.554 0.266 0.000 2.777 199 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 199 T C 2.503 177.353 174.700 0.251 0.000 1.040 199 T CA 1.425 63.709 62.100 0.306 0.000 1.141 199 T CB -0.557 68.525 68.868 0.358 0.000 0.868 199 T HN 0.359 nan 8.240 nan 0.000 0.444 200 G N 1.088 110.050 108.800 0.269 0.000 2.418 200 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 200 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 200 G C 1.824 176.860 174.900 0.226 0.000 1.158 200 G CA 0.886 46.162 45.100 0.293 0.000 0.771 200 G HN 0.567 nan 8.290 nan 0.000 0.545 201 A N 1.079 123.995 122.820 0.160 0.000 1.933 201 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 201 A C 2.781 180.444 177.584 0.132 0.000 1.175 201 A CA 2.235 54.336 52.037 0.106 0.000 0.628 201 A CB -0.662 18.375 19.000 0.061 0.000 0.814 201 A HN 0.730 nan 8.150 nan 0.000 0.444 202 A N -0.046 122.879 122.820 0.176 0.000 1.872 202 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 202 A C 2.085 179.798 177.584 0.215 0.000 1.187 202 A CA 1.406 53.602 52.037 0.265 0.000 0.614 202 A CB -0.586 18.555 19.000 0.235 0.000 0.826 202 A HN 0.474 nan 8.150 nan 0.000 0.442 203 I N -0.438 120.248 120.570 0.194 0.000 2.226 203 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 203 I C 2.537 178.771 176.117 0.196 0.000 1.100 203 I CA 1.800 63.209 61.300 0.181 0.000 1.374 203 I CB -0.303 37.716 38.000 0.032 0.000 1.057 203 I HN 0.520 nan 8.210 nan 0.000 0.413 204 E N 0.409 120.704 120.200 0.158 0.000 2.077 204 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 204 E C 2.288 178.819 176.600 -0.115 0.000 0.989 204 E CA 1.345 57.633 56.400 -0.188 0.000 0.800 204 E CB -0.157 29.403 29.700 -0.233 0.000 0.746 204 E HN 0.472 nan 8.360 nan 0.000 0.452 205 Y N 0.732 120.907 120.300 -0.208 0.000 2.145 205 Y HA -0.185 4.364 4.550 -0.000 0.000 0.286 205 Y C 2.098 177.788 175.900 -0.351 0.000 1.145 205 Y CA 1.769 59.675 58.100 -0.323 0.000 1.148 205 Y CB -0.638 37.622 38.460 -0.333 0.000 0.981 205 Y HN 0.144 nan 8.280 nan 0.000 0.507 206 A N -0.840 121.682 122.820 -0.496 0.000 1.877 206 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 206 A C 2.351 179.748 177.584 -0.312 0.000 1.186 206 A CA 2.282 53.950 52.037 -0.615 0.000 0.620 206 A CB -1.315 17.405 19.000 -0.466 0.000 0.822 206 A HN 0.311 nan 8.150 nan 0.000 0.443 207 V N -0.334 119.498 119.914 -0.137 0.000 2.323 207 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 207 V C 2.465 178.503 176.094 -0.094 0.000 1.041 207 V CA 1.895 64.170 62.300 -0.042 0.000 1.025 207 V CB -0.631 31.287 31.823 0.159 0.000 0.656 207 V HN 0.528 nan 8.190 nan 0.000 0.451 208 L N -1.543 119.602 121.223 -0.129 0.000 2.354 208 L HA 0.058 4.397 4.340 -0.000 0.000 0.212 208 L C 2.419 179.124 176.870 -0.275 0.000 1.091 208 L CA 0.867 55.605 54.840 -0.169 0.000 0.828 208 L CB -0.465 41.475 42.059 -0.198 0.000 0.973 208 L HN 0.432 nan 8.230 nan 0.000 0.461 209 H N -0.471 118.352 119.070 -0.411 0.000 2.355 209 H HA 0.121 4.677 4.556 -0.000 0.000 0.312 209 H C 2.129 177.158 175.328 -0.498 0.000 1.051 209 H CA 0.749 56.501 56.048 -0.493 0.000 1.389 209 H CB 0.400 29.708 29.762 -0.757 0.000 1.455 209 H HN 0.189 nan 8.280 nan 0.000 0.575 210 L N 0.857 121.776 121.223 -0.506 0.000 2.418 210 L HA -0.012 4.327 4.340 -0.000 0.000 0.218 210 L C 0.406 177.133 176.870 -0.239 0.000 1.125 210 L CA 0.380 55.002 54.840 -0.364 0.000 0.835 210 L CB -0.090 41.718 42.059 -0.418 0.000 0.953 210 L HN 0.174 nan 8.230 nan 0.000 0.454 211 K N 0.389 120.652 120.400 -0.229 0.000 3.150 211 K HA -0.138 4.181 4.320 -0.000 0.000 0.267 211 K C 0.066 176.587 176.600 -0.132 0.000 1.028 211 K CA 0.468 56.662 56.287 -0.154 0.000 0.753 211 K CB -2.327 30.095 32.500 -0.130 0.000 1.288 211 K HN 0.339 nan 8.250 nan 0.000 0.473 212 V N -2.225 117.603 119.914 -0.142 0.000 3.139 212 V HA 0.049 4.169 4.120 -0.000 0.000 0.307 212 V C 1.370 177.401 176.094 -0.105 0.000 1.095 212 V CA 0.444 62.672 62.300 -0.121 0.000 1.160 212 V CB 1.794 33.563 31.823 -0.090 0.000 1.003 212 V HN 0.297 nan 8.190 nan 0.000 0.489 213 S N 1.904 117.517 115.700 -0.145 0.000 2.511 213 S HA 0.270 4.739 4.470 -0.000 0.000 0.214 213 S C 0.411 174.937 174.600 -0.123 0.000 0.997 213 S CA -0.170 57.950 58.200 -0.132 0.000 0.908 213 S CB -0.416 62.681 63.200 -0.170 0.000 0.803 213 S HN 0.918 nan 8.310 nan 0.000 0.504 214 N N 0.756 119.373 118.700 -0.138 0.000 2.264 214 N HA 0.451 5.191 4.740 -0.000 0.000 0.288 214 N C -1.619 173.946 175.510 0.091 0.000 1.094 214 N CA -0.347 52.681 53.050 -0.037 0.000 0.817 214 N CB 2.126 40.550 38.487 -0.104 0.000 1.604 214 N HN 0.048 nan 8.380 nan 0.000 0.473 215 I N 1.733 122.384 120.570 0.135 0.000 2.418 215 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 215 I C -0.622 175.616 176.117 0.201 0.000 1.008 215 I CA -0.919 60.497 61.300 0.194 0.000 1.104 215 I CB 2.006 40.116 38.000 0.184 0.000 1.264 215 I HN 0.044 nan 8.210 nan 0.000 0.438 216 V N 6.973 127.038 119.914 0.252 0.000 2.448 216 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 216 V C -0.057 176.166 176.094 0.215 0.000 1.025 216 V CA -0.742 61.676 62.300 0.195 0.000 0.859 216 V CB 2.151 34.109 31.823 0.225 0.000 0.988 216 V HN 0.392 nan 8.190 nan 0.000 0.431 217 V N 6.560 126.536 119.914 0.103 0.000 2.347 217 V HA 0.502 4.622 4.120 -0.000 0.000 0.280 217 V C -0.188 175.940 176.094 0.057 0.000 1.021 217 V CA -0.262 62.106 62.300 0.113 0.000 0.847 217 V CB 1.418 33.228 31.823 -0.022 0.000 0.990 217 V HN 0.701 nan 8.190 nan 0.000 0.444 218 I N 4.500 125.163 120.570 0.155 0.000 2.382 218 I HA 0.609 4.778 4.170 -0.000 0.000 0.286 218 I C 0.847 177.087 176.117 0.206 0.000 1.002 218 I CA -0.129 61.267 61.300 0.159 0.000 1.135 218 I CB 1.714 39.867 38.000 0.255 0.000 1.288 218 I HN 0.688 nan 8.210 nan 0.000 0.448 219 G N 3.750 112.668 108.800 0.196 0.000 2.531 219 G HA2 0.699 4.659 3.960 -0.000 0.000 0.313 219 G HA3 0.699 4.659 3.960 -0.000 0.000 0.313 219 G C -1.154 173.857 174.900 0.184 0.000 1.238 219 G CA -0.227 45.020 45.100 0.245 0.000 0.994 219 G HN 0.806 nan 8.290 nan 0.000 0.493 220 H N -2.673 116.400 119.070 0.006 0.000 3.042 220 H HA 0.614 5.170 4.556 -0.000 0.000 0.346 220 H C -0.115 174.973 175.328 -0.400 0.000 1.294 220 H CA -0.402 55.406 56.048 -0.400 0.000 1.141 220 H CB 0.682 30.364 29.762 -0.134 0.000 1.872 220 H HN 0.672 nan 8.280 nan 0.000 0.541 221 S N 0.965 116.204 115.700 -0.768 0.000 2.568 221 S HA 0.351 4.820 4.470 -0.000 0.000 0.282 221 S C 1.099 175.364 174.600 -0.558 0.000 1.338 221 S CA -0.235 57.613 58.200 -0.587 0.000 1.045 221 S CB 0.265 62.997 63.200 -0.780 0.000 0.873 221 S HN 2.015 nan 8.310 nan 0.000 0.516 222 A N 0.330 122.973 122.820 -0.295 0.000 2.791 222 A HA -0.194 4.126 4.320 -0.000 0.000 0.292 222 A C 0.629 178.223 177.584 0.017 0.000 1.487 222 A CA 0.399 52.383 52.037 -0.087 0.000 0.760 222 A CB -2.560 16.470 19.000 0.051 0.000 1.031 222 A HN 1.706 nan 8.150 nan 0.000 0.503 223 C N 0.431 119.606 119.300 -0.209 0.000 2.566 223 C HA 0.514 4.973 4.460 -0.000 0.000 0.393 223 C C 2.059 177.079 174.990 0.050 0.000 1.309 223 C CA 0.441 59.367 59.018 -0.154 0.000 1.801 223 C CB -0.596 26.867 27.740 -0.461 0.000 2.493 223 C HN 1.245 nan 8.230 nan 0.000 0.575 224 G N 4.452 113.350 108.800 0.162 0.000 2.432 224 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 224 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 224 G C 1.573 176.563 174.900 0.150 0.000 1.135 224 G CA 1.001 46.190 45.100 0.148 0.000 0.767 224 G HN 1.025 nan 8.290 nan 0.000 0.550 225 G N 1.141 110.049 108.800 0.180 0.000 2.418 225 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 225 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 225 G C 1.621 176.621 174.900 0.166 0.000 1.158 225 G CA 0.890 46.119 45.100 0.215 0.000 0.771 225 G HN 0.311 nan 8.290 nan 0.000 0.545 226 I N 1.017 121.642 120.570 0.092 0.000 2.315 226 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 226 I C 2.462 178.600 176.117 0.034 0.000 1.117 226 I CA 1.038 62.362 61.300 0.041 0.000 1.404 226 I CB -0.889 37.097 38.000 -0.024 0.000 1.071 226 I HN 0.234 nan 8.210 nan 0.000 0.419 227 K N 1.080 121.505 120.400 0.042 0.000 2.057 227 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 227 K C 2.152 178.790 176.600 0.062 0.000 1.049 227 K CA 1.653 57.989 56.287 0.082 0.000 0.931 227 K CB -0.328 32.244 32.500 0.119 0.000 0.714 227 K HN 0.336 nan 8.250 nan 0.000 0.440 228 G N 1.618 110.438 108.800 0.032 0.000 2.421 228 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.216 228 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.216 228 G C 1.395 176.344 174.900 0.082 0.000 1.171 228 G CA 0.793 45.813 45.100 -0.134 0.000 0.775 228 G HN 0.319 nan 8.290 nan 0.000 0.543 229 L N 0.611 121.997 121.223 0.272 0.000 2.013 229 L HA -0.006 4.333 4.340 -0.000 0.000 0.212 229 L C 2.620 179.666 176.870 0.293 0.000 1.073 229 L CA 1.602 56.656 54.840 0.356 0.000 0.753 229 L CB -0.597 41.555 42.059 0.155 0.000 0.890 229 L HN 0.226 nan 8.230 nan 0.000 0.432 230 L N -0.760 120.557 121.223 0.158 0.000 2.217 230 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 230 L C 2.421 179.426 176.870 0.224 0.000 1.107 230 L CA 1.209 56.145 54.840 0.160 0.000 0.783 230 L CB -0.562 41.528 42.059 0.052 0.000 0.919 230 L HN 0.529 nan 8.230 nan 0.000 0.442 231 S N -1.459 114.313 115.700 0.119 0.000 2.492 231 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 231 S C 0.669 175.226 174.600 -0.072 0.000 1.016 231 S CA -0.427 57.769 58.200 -0.007 0.000 0.916 231 S CB -0.383 62.727 63.200 -0.149 0.000 0.791 231 S HN 0.092 nan 8.310 nan 0.000 0.513 232 F N 3.394 123.396 119.950 0.086 0.000 2.518 232 F HA 0.257 4.784 4.527 -0.000 0.000 0.359 232 F C -0.655 175.135 175.800 -0.018 0.000 1.118 232 F CA -1.970 55.962 58.000 -0.113 0.000 1.287 232 F CB 0.689 39.423 39.000 -0.442 0.000 1.132 232 F HN 0.040 nan 8.300 nan 0.000 0.587 233 P HA -0.120 nan 4.420 nan 0.000 0.218 233 P C 0.179 177.633 177.300 0.257 0.000 1.152 233 P CA 0.908 64.104 63.100 0.161 0.000 0.826 233 P CB 0.129 31.888 31.700 0.099 0.000 0.790 234 F N 1.098 121.153 119.950 0.175 0.000 3.027 234 F HA -0.172 4.355 4.527 -0.000 0.000 0.276 234 F C 0.115 176.014 175.800 0.165 0.000 0.967 234 F CA 0.946 59.065 58.000 0.198 0.000 0.929 234 F CB -2.357 36.738 39.000 0.157 0.000 0.873 234 F HN 0.149 nan 8.300 nan 0.000 0.787 235 D N -1.088 119.438 120.400 0.210 0.000 2.593 235 D HA 0.458 5.098 4.640 -0.000 0.000 0.241 235 D C 1.487 177.847 176.300 0.101 0.000 1.257 235 D CA 0.387 54.474 54.000 0.145 0.000 0.828 235 D CB 0.362 41.225 40.800 0.105 0.000 1.049 235 D HN 0.528 nan 8.370 nan 0.000 0.490 236 G N 0.366 109.232 108.800 0.109 0.000 2.345 236 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 236 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 236 G C 0.478 175.365 174.900 -0.023 0.000 1.058 236 G CA 0.140 45.249 45.100 0.015 0.000 0.632 236 G HN 0.847 nan 8.290 nan 0.000 0.508 237 T N -0.900 113.686 114.554 0.053 0.000 2.837 237 T HA 0.706 5.055 4.350 -0.000 0.000 0.285 237 T C -0.687 174.137 174.700 0.206 0.000 0.984 237 T CA -0.655 61.478 62.100 0.056 0.000 1.049 237 T CB 2.271 71.160 68.868 0.035 0.000 0.947 237 T HN 0.348 nan 8.240 nan 0.000 0.472 238 Y N 1.336 121.548 120.300 -0.147 0.000 2.468 238 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 238 Y C 1.207 176.990 175.900 -0.194 0.000 1.021 238 Y CA -1.778 56.182 58.100 -0.233 0.000 1.079 238 Y CB 2.455 40.789 38.460 -0.210 0.000 1.226 238 Y HN 0.905 nan 8.280 nan 0.000 0.460 239 S N -1.256 114.355 115.700 -0.150 0.000 2.629 239 S HA 0.214 4.684 4.470 -0.000 0.000 0.236 239 S C 0.152 174.685 174.600 -0.112 0.000 1.010 239 S CA 0.067 58.213 58.200 -0.091 0.000 0.981 239 S CB -0.262 62.918 63.200 -0.034 0.000 0.919 239 S HN 0.630 nan 8.310 nan 0.000 0.514 240 T N -1.590 112.846 114.554 -0.197 0.000 2.916 240 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 240 T C -0.385 174.249 174.700 -0.110 0.000 1.064 240 T CA -0.530 61.488 62.100 -0.137 0.000 1.011 240 T CB 1.601 70.346 68.868 -0.205 0.000 1.152 240 T HN -0.185 nan 8.240 nan 0.000 0.510 241 D N -0.624 119.712 120.400 -0.107 0.000 2.216 241 D HA 0.250 4.890 4.640 -0.000 0.000 0.208 241 D C 0.686 176.661 176.300 -0.541 0.000 0.960 241 D CA 0.901 54.695 54.000 -0.344 0.000 0.861 241 D CB 0.026 40.571 40.800 -0.426 0.000 0.985 241 D HN 0.595 nan 8.370 nan 0.000 0.493 242 F N -1.152 118.834 119.950 0.059 0.000 2.767 242 F HA 0.319 4.846 4.527 -0.000 0.000 0.329 242 F C 1.813 177.693 175.800 0.133 0.000 0.912 242 F CA -0.322 57.742 58.000 0.107 0.000 1.115 242 F CB 0.179 39.230 39.000 0.084 0.000 0.936 242 F HN -0.211 nan 8.300 nan 0.000 0.624 243 I N 1.046 121.779 120.570 0.271 0.000 2.091 243 I HA -0.316 3.854 4.170 -0.000 0.000 0.239 243 I C 2.157 178.385 176.117 0.184 0.000 1.061 243 I CA 1.936 63.385 61.300 0.249 0.000 1.317 243 I CB -0.427 37.700 38.000 0.211 0.000 1.031 243 I HN 0.189 nan 8.210 nan 0.000 0.401 244 E N 0.339 120.424 120.200 -0.192 0.000 2.058 244 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 244 E C 2.203 178.829 176.600 0.044 0.000 0.997 244 E CA 1.107 57.271 56.400 -0.393 0.000 0.801 244 E CB -0.079 28.729 29.700 -1.487 0.000 0.746 244 E HN 0.309 nan 8.360 nan 0.000 0.450 245 E N 0.317 120.590 120.200 0.121 0.000 2.114 245 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 245 E C 1.558 178.423 176.600 0.442 0.000 1.008 245 E CA 0.982 57.637 56.400 0.425 0.000 0.810 245 E CB -0.315 29.649 29.700 0.441 0.000 0.739 245 E HN 0.498 nan 8.360 nan 0.000 0.456 246 W N 1.170 122.622 121.300 0.254 0.000 2.444 246 W HA -0.134 4.526 4.660 -0.000 0.000 0.308 246 W C 1.885 178.513 176.519 0.182 0.000 1.183 246 W CA 2.014 59.500 57.345 0.236 0.000 1.340 246 W CB -0.046 29.541 29.460 0.212 0.000 1.138 246 W HN -0.012 nan 8.180 nan 0.000 0.510 247 V N 1.442 121.461 119.914 0.176 0.000 3.305 247 V HA -0.199 3.920 4.120 -0.000 0.000 0.269 247 V C 2.142 178.176 176.094 -0.099 0.000 1.157 247 V CA 2.019 64.326 62.300 0.011 0.000 1.157 247 V CB -1.077 30.892 31.823 0.243 0.000 0.772 247 V HN 0.283 nan 8.190 nan 0.000 0.498 248 K N 0.997 121.358 120.400 -0.065 0.000 2.281 248 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 248 K C 1.934 178.376 176.600 -0.263 0.000 1.046 248 K CA 2.099 58.202 56.287 -0.307 0.000 0.938 248 K CB -0.745 31.731 32.500 -0.040 0.000 0.737 248 K HN 0.500 nan 8.250 nan 0.000 0.458 249 I N 2.112 122.521 120.570 -0.268 0.000 2.300 249 I HA -0.230 3.940 4.170 -0.000 0.000 0.252 249 I C 2.274 178.235 176.117 -0.261 0.000 1.119 249 I CA 1.582 62.691 61.300 -0.319 0.000 1.384 249 I CB -0.526 37.131 38.000 -0.571 0.000 1.062 249 I HN 0.483 nan 8.210 nan 0.000 0.426 250 G N -0.065 108.586 108.800 -0.248 0.000 3.088 250 G HA2 0.082 4.042 3.960 -0.000 0.000 0.212 250 G HA3 0.082 4.042 3.960 -0.000 0.000 0.212 250 G C 1.504 176.295 174.900 -0.180 0.000 1.173 250 G CA -0.248 44.742 45.100 -0.183 0.000 0.779 250 G HN 0.255 nan 8.290 nan 0.000 0.540 251 L N 0.951 122.031 121.223 -0.238 0.000 2.081 251 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 251 L C 0.267 177.057 176.870 -0.133 0.000 1.080 251 L CA 1.298 56.000 54.840 -0.230 0.000 0.754 251 L CB -0.954 40.942 42.059 -0.272 0.000 0.893 251 L HN 0.175 nan 8.230 nan 0.000 0.433 252 P HA -0.155 nan 4.420 nan 0.000 0.218 252 P C 1.360 178.621 177.300 -0.066 0.000 1.149 252 P CA 1.780 64.834 63.100 -0.077 0.000 0.817 252 P CB 0.051 31.710 31.700 -0.068 0.000 0.785 253 A N 0.646 123.424 122.820 -0.071 0.000 1.898 253 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 253 A C 2.411 179.965 177.584 -0.050 0.000 1.181 253 A CA 1.718 53.723 52.037 -0.054 0.000 0.620 253 A CB -1.143 17.827 19.000 -0.049 0.000 0.819 253 A HN 0.120 nan 8.150 nan 0.000 0.442 254 K N -0.164 120.201 120.400 -0.059 0.000 2.032 254 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 254 K C 2.164 178.745 176.600 -0.032 0.000 1.048 254 K CA 1.322 57.585 56.287 -0.040 0.000 0.927 254 K CB -0.362 32.112 32.500 -0.043 0.000 0.712 254 K HN 0.344 nan 8.250 nan 0.000 0.441 255 A N 1.594 124.389 122.820 -0.042 0.000 1.908 255 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 255 A C 2.066 179.624 177.584 -0.043 0.000 1.181 255 A CA 1.994 54.011 52.037 -0.035 0.000 0.627 255 A CB -0.532 18.445 19.000 -0.038 0.000 0.818 255 A HN 0.437 nan 8.150 nan 0.000 0.445 256 K N -0.463 119.907 120.400 -0.050 0.000 2.026 256 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 256 K C 1.839 178.394 176.600 -0.076 0.000 1.048 256 K CA 1.614 57.864 56.287 -0.063 0.000 0.929 256 K CB -0.321 32.144 32.500 -0.058 0.000 0.713 256 K HN 0.189 nan 8.250 nan 0.000 0.439 257 V N 1.439 121.325 119.914 -0.047 0.000 2.287 257 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 257 V C 2.243 178.315 176.094 -0.037 0.000 1.053 257 V CA 1.921 64.207 62.300 -0.024 0.000 1.027 257 V CB -0.391 31.435 31.823 0.004 0.000 0.646 257 V HN 0.316 nan 8.190 nan 0.000 0.447 258 K N 0.145 120.529 120.400 -0.027 0.000 2.097 258 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 258 K C 2.108 178.677 176.600 -0.052 0.000 1.049 258 K CA 1.429 57.705 56.287 -0.018 0.000 0.933 258 K CB -0.604 31.897 32.500 0.002 0.000 0.717 258 K HN 0.480 nan 8.250 nan 0.000 0.442 259 A N 0.240 123.015 122.820 -0.075 0.000 1.968 259 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 259 A C 1.739 179.226 177.584 -0.161 0.000 1.169 259 A CA 1.337 53.317 52.037 -0.094 0.000 0.638 259 A CB -0.208 18.742 19.000 -0.084 0.000 0.812 259 A HN 0.371 nan 8.150 nan 0.000 0.446 260 Q N -2.022 117.623 119.800 -0.258 0.000 2.352 260 Q HA 0.107 4.447 4.340 -0.000 0.000 0.212 260 Q C 0.106 175.635 176.000 -0.785 0.000 0.888 260 Q CA 0.402 55.911 55.803 -0.490 0.000 0.934 260 Q CB 0.461 28.846 28.738 -0.588 0.000 1.093 260 Q HN 0.763 nan 8.270 nan 0.000 0.523 261 H N -1.686 117.282 119.070 -0.171 0.000 2.985 261 H HA 0.179 4.735 4.556 -0.000 0.000 0.246 261 H C 1.349 176.628 175.328 -0.081 0.000 1.181 261 H CA 0.366 56.312 56.048 -0.171 0.000 0.972 261 H CB 0.623 30.175 29.762 -0.351 0.000 2.016 261 H HN 0.266 nan 8.280 nan 0.000 0.672 262 G N 1.100 109.898 108.800 -0.004 0.000 2.545 262 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.222 262 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.222 262 G C 1.154 176.079 174.900 0.041 0.000 1.126 262 G CA 1.127 46.238 45.100 0.018 0.000 0.754 262 G HN 0.286 nan 8.290 nan 0.000 0.583 263 D N 0.744 121.166 120.400 0.037 0.000 2.355 263 D HA 0.252 4.892 4.640 -0.000 0.000 0.218 263 D C 1.661 177.997 176.300 0.060 0.000 1.004 263 D CA 0.560 54.586 54.000 0.043 0.000 0.880 263 D CB -0.007 40.810 40.800 0.028 0.000 0.911 263 D HN 0.376 nan 8.370 nan 0.000 0.528 264 A N 2.306 125.173 122.820 0.078 0.000 2.466 264 A HA 0.297 4.616 4.320 -0.000 0.000 0.238 264 A C -1.996 175.635 177.584 0.077 0.000 1.074 264 A CA -0.798 51.288 52.037 0.082 0.000 0.774 264 A CB -0.189 18.878 19.000 0.112 0.000 1.015 264 A HN -0.057 nan 8.150 nan 0.000 0.498 265 P HA 0.035 nan 4.420 nan 0.000 0.269 265 P C 0.600 177.965 177.300 0.107 0.000 1.209 265 P CA -0.177 62.974 63.100 0.086 0.000 0.776 265 P CB 0.289 32.024 31.700 0.058 0.000 0.876 266 F N 2.889 122.840 119.950 0.001 0.000 2.115 266 F HA -0.310 4.217 4.527 -0.000 0.000 0.300 266 F C 2.270 178.061 175.800 -0.016 0.000 1.092 266 F CA 2.456 60.454 58.000 -0.004 0.000 1.245 266 F CB -0.828 38.166 39.000 -0.009 0.000 0.995 266 F HN 0.404 nan 8.300 nan 0.000 0.481 267 A N -0.295 122.548 122.820 0.038 0.000 1.933 267 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 267 A C 2.130 179.610 177.584 -0.173 0.000 1.175 267 A CA 1.924 53.919 52.037 -0.070 0.000 0.628 267 A CB -0.766 18.235 19.000 0.002 0.000 0.814 267 A HN 0.585 nan 8.150 nan 0.000 0.444 268 E N -0.304 119.810 120.200 -0.144 0.000 2.072 268 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 268 E C 1.951 178.423 176.600 -0.213 0.000 0.982 268 E CA 0.775 57.044 56.400 -0.217 0.000 0.803 268 E CB -0.268 29.353 29.700 -0.132 0.000 0.755 268 E HN 0.594 nan 8.360 nan 0.000 0.453 269 L N 0.674 121.826 121.223 -0.120 0.000 2.079 269 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 269 L C 2.589 179.319 176.870 -0.234 0.000 1.081 269 L CA 0.882 55.663 54.840 -0.099 0.000 0.752 269 L CB -0.380 41.583 42.059 -0.161 0.000 0.896 269 L HN 0.329 nan 8.230 nan 0.000 0.433 270 C N -0.860 118.199 119.300 -0.401 0.000 2.432 270 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 270 C C 2.917 177.756 174.990 -0.251 0.000 1.249 270 C CA 1.496 60.295 59.018 -0.364 0.000 1.725 270 C CB -0.866 26.636 27.740 -0.397 0.000 2.028 270 C HN 0.541 nan 8.230 nan 0.000 0.477 271 T N -0.402 113.982 114.554 -0.284 0.000 2.708 271 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 271 T C 1.642 176.114 174.700 -0.379 0.000 1.037 271 T CA 1.523 63.424 62.100 -0.332 0.000 1.146 271 T CB -0.479 68.148 68.868 -0.402 0.000 0.865 271 T HN 0.582 nan 8.240 nan 0.000 0.435 272 H N 0.049 118.948 119.070 -0.285 0.000 2.290 272 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 272 H C 2.819 178.027 175.328 -0.199 0.000 1.087 272 H CA 1.312 57.200 56.048 -0.266 0.000 1.291 272 H CB -1.002 28.613 29.762 -0.244 0.000 1.369 272 H HN 0.375 nan 8.280 nan 0.000 0.492 273 C N 1.380 120.659 119.300 -0.036 0.000 2.425 273 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 273 C C 2.611 177.561 174.990 -0.065 0.000 1.280 273 C CA 0.960 59.945 59.018 -0.054 0.000 1.744 273 C CB -0.836 26.860 27.740 -0.072 0.000 1.989 273 C HN 0.558 nan 8.230 nan 0.000 0.491 274 E N 0.137 120.279 120.200 -0.097 0.000 2.077 274 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 274 E C 2.220 178.808 176.600 -0.019 0.000 0.989 274 E CA 1.361 57.735 56.400 -0.044 0.000 0.800 274 E CB -0.036 29.670 29.700 0.011 0.000 0.746 274 E HN 0.643 nan 8.360 nan 0.000 0.452 275 K N 0.390 120.700 120.400 -0.149 0.000 2.116 275 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 275 K C 2.013 178.632 176.600 0.031 0.000 1.052 275 K CA 0.762 56.998 56.287 -0.084 0.000 0.952 275 K CB 0.160 32.457 32.500 -0.338 0.000 0.729 275 K HN 0.005 nan 8.250 nan 0.000 0.446 276 E N 0.651 120.836 120.200 -0.025 0.000 2.208 276 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 276 E C 1.962 178.574 176.600 0.020 0.000 0.988 276 E CA 0.808 57.205 56.400 -0.005 0.000 0.828 276 E CB -0.006 29.677 29.700 -0.027 0.000 0.763 276 E HN 0.285 nan 8.360 nan 0.000 0.478 277 A N 1.033 123.861 122.820 0.013 0.000 1.930 277 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 277 A C 2.570 180.173 177.584 0.031 0.000 1.175 277 A CA 1.047 53.085 52.037 0.001 0.000 0.627 277 A CB -0.517 18.478 19.000 -0.008 0.000 0.815 277 A HN 0.115 nan 8.150 nan 0.000 0.443 278 V N 0.985 120.961 119.914 0.103 0.000 2.295 278 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 278 V C 2.291 178.471 176.094 0.142 0.000 1.049 278 V CA 2.101 64.477 62.300 0.126 0.000 1.024 278 V CB -0.917 31.043 31.823 0.228 0.000 0.648 278 V HN 0.547 nan 8.190 nan 0.000 0.447 279 N N 0.525 119.358 118.700 0.222 0.000 2.149 279 N HA -0.135 4.604 4.740 -0.000 0.000 0.188 279 N C 1.868 177.419 175.510 0.069 0.000 1.019 279 N CA 1.654 54.817 53.050 0.189 0.000 0.857 279 N CB -0.452 38.123 38.487 0.147 0.000 0.997 279 N HN 0.505 nan 8.380 nan 0.000 0.426 280 A N 0.332 123.165 122.820 0.022 0.000 1.933 280 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 280 A C 2.497 180.047 177.584 -0.057 0.000 1.175 280 A CA 1.623 53.643 52.037 -0.028 0.000 0.628 280 A CB -0.601 18.366 19.000 -0.056 0.000 0.814 280 A HN 0.252 nan 8.150 nan 0.000 0.444 281 S N -0.293 115.364 115.700 -0.070 0.000 2.383 281 S HA -0.024 4.445 4.470 -0.000 0.000 0.227 281 S C 1.799 176.326 174.600 -0.121 0.000 1.026 281 S CA 1.143 59.262 58.200 -0.135 0.000 0.981 281 S CB -0.381 62.713 63.200 -0.178 0.000 0.818 281 S HN 0.507 nan 8.310 nan 0.000 0.472 282 L N 0.948 122.136 121.223 -0.059 0.000 2.046 282 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 282 L C 2.759 179.609 176.870 -0.035 0.000 1.077 282 L CA 1.255 56.072 54.840 -0.038 0.000 0.747 282 L CB -1.076 41.002 42.059 0.032 0.000 0.896 282 L HN 0.418 nan 8.230 nan 0.000 0.432 283 G N -0.200 108.588 108.800 -0.019 0.000 2.440 283 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 283 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 283 G C 1.362 176.234 174.900 -0.046 0.000 1.154 283 G CA 0.740 45.824 45.100 -0.027 0.000 0.767 283 G HN 0.324 nan 8.290 nan 0.000 0.552 284 N N 0.347 119.017 118.700 -0.051 0.000 2.309 284 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 284 N C 2.201 177.762 175.510 0.086 0.000 1.018 284 N CA 0.383 53.420 53.050 -0.022 0.000 0.876 284 N CB -0.200 38.254 38.487 -0.056 0.000 0.972 284 N HN 0.300 nan 8.380 nan 0.000 0.434 285 L N 0.494 121.736 121.223 0.031 0.000 2.141 285 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 285 L C 1.694 178.612 176.870 0.080 0.000 1.094 285 L CA 0.650 55.536 54.840 0.076 0.000 0.763 285 L CB -0.255 41.760 42.059 -0.074 0.000 0.908 285 L HN 0.115 nan 8.230 nan 0.000 0.437 286 L N -0.480 120.700 121.223 -0.073 0.000 2.622 286 L HA -0.077 4.263 4.340 -0.000 0.000 0.233 286 L C 2.206 178.960 176.870 -0.193 0.000 1.156 286 L CA 0.899 55.603 54.840 -0.226 0.000 0.866 286 L CB -0.769 41.105 42.059 -0.309 0.000 0.980 286 L HN 0.395 nan 8.230 nan 0.000 0.448 287 T N -4.767 109.709 114.554 -0.130 0.000 3.081 287 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 287 T C 0.359 174.813 174.700 -0.410 0.000 1.100 287 T CA -0.117 61.837 62.100 -0.245 0.000 1.038 287 T CB -0.216 68.510 68.868 -0.236 0.000 0.962 287 T HN 0.038 nan 8.240 nan 0.000 0.516 288 Y N 2.141 122.305 120.300 -0.227 0.000 2.383 288 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 288 Y C -1.625 173.951 175.900 -0.539 0.000 0.986 288 Y CA -2.651 55.198 58.100 -0.418 0.000 1.175 288 Y CB 1.323 39.400 38.460 -0.639 0.000 1.152 288 Y HN 0.040 nan 8.280 nan 0.000 0.511 289 P HA -0.218 nan 4.420 nan 0.000 0.216 289 P C 1.087 178.346 177.300 -0.068 0.000 1.150 289 P CA 1.676 64.666 63.100 -0.183 0.000 0.837 289 P CB -0.043 31.609 31.700 -0.079 0.000 0.786 290 F N -2.704 117.329 119.950 0.138 0.000 2.502 290 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 290 F C 1.764 177.614 175.800 0.083 0.000 1.111 290 F CA 0.339 58.403 58.000 0.106 0.000 1.445 290 F CB -1.834 37.238 39.000 0.120 0.000 1.081 290 F HN -0.269 nan 8.300 nan 0.000 0.558 291 V N 1.023 120.903 119.914 -0.057 0.000 2.346 291 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 291 V C 2.616 178.676 176.094 -0.058 0.000 1.037 291 V CA 1.564 63.853 62.300 -0.018 0.000 1.029 291 V CB -0.586 31.190 31.823 -0.077 0.000 0.663 291 V HN 0.254 nan 8.190 nan 0.000 0.454 292 R N -0.005 120.411 120.500 -0.140 0.000 2.091 292 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 292 R C 2.346 178.703 176.300 0.094 0.000 1.136 292 R CA 2.017 58.024 56.100 -0.154 0.000 0.959 292 R CB -0.318 29.905 30.300 -0.128 0.000 0.856 292 R HN 0.611 nan 8.270 nan 0.000 0.437 293 E N -0.238 120.016 120.200 0.090 0.000 2.153 293 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 293 E C 1.944 178.611 176.600 0.111 0.000 0.988 293 E CA 1.300 57.770 56.400 0.117 0.000 0.811 293 E CB -0.118 29.652 29.700 0.116 0.000 0.746 293 E HN 0.431 nan 8.360 nan 0.000 0.466 294 G N 0.488 109.350 108.800 0.103 0.000 2.403 294 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 294 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 294 G C 1.500 176.454 174.900 0.090 0.000 1.154 294 G CA 0.371 45.521 45.100 0.083 0.000 0.784 294 G HN 0.185 nan 8.290 nan 0.000 0.538 295 L N 0.253 121.547 121.223 0.120 0.000 2.027 295 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 295 L C 2.986 179.970 176.870 0.191 0.000 1.074 295 L CA 0.480 55.425 54.840 0.174 0.000 0.745 295 L CB -0.432 41.787 42.059 0.268 0.000 0.898 295 L HN 0.069 nan 8.230 nan 0.000 0.433 296 V N 0.014 120.060 119.914 0.220 0.000 2.332 296 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 296 V C 1.738 177.878 176.094 0.077 0.000 1.055 296 V CA 1.711 64.094 62.300 0.137 0.000 1.038 296 V CB -0.631 31.273 31.823 0.135 0.000 0.651 296 V HN 0.500 nan 8.190 nan 0.000 0.450 297 N N 0.088 118.832 118.700 0.074 0.000 2.515 297 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 297 N C 0.636 176.168 175.510 0.037 0.000 1.182 297 N CA 0.148 53.226 53.050 0.046 0.000 0.879 297 N CB -0.029 38.483 38.487 0.041 0.000 0.984 297 N HN 0.335 nan 8.380 nan 0.000 0.453 298 K N -1.333 119.096 120.400 0.048 0.000 3.130 298 K HA -0.159 4.161 4.320 -0.000 0.000 0.282 298 K C 0.812 177.426 176.600 0.023 0.000 1.145 298 K CA 1.355 57.664 56.287 0.037 0.000 0.831 298 K CB -2.828 29.687 32.500 0.025 0.000 1.226 298 K HN 0.529 nan 8.250 nan 0.000 0.478 299 T N -2.738 111.830 114.554 0.024 0.000 3.086 299 T HA 0.403 4.752 4.350 -0.000 0.000 0.250 299 T C 0.531 175.232 174.700 0.001 0.000 1.074 299 T CA -0.237 61.866 62.100 0.005 0.000 0.988 299 T CB 0.317 69.186 68.868 0.001 0.000 0.988 299 T HN 0.110 nan 8.240 nan 0.000 0.530 300 L N 1.035 122.271 121.223 0.022 0.000 2.409 300 L HA 0.850 5.190 4.340 -0.000 0.000 0.262 300 L C -1.435 175.457 176.870 0.036 0.000 0.992 300 L CA -1.011 53.841 54.840 0.021 0.000 0.817 300 L CB 1.978 44.060 42.059 0.038 0.000 1.350 300 L HN 0.202 nan 8.230 nan 0.000 0.411 301 A N 3.502 126.341 122.820 0.030 0.000 2.413 301 A HA 0.891 5.210 4.320 -0.000 0.000 0.307 301 A C -1.960 175.661 177.584 0.061 0.000 1.087 301 A CA -0.465 51.603 52.037 0.051 0.000 0.750 301 A CB 1.533 20.558 19.000 0.043 0.000 1.296 301 A HN 0.538 nan 8.150 nan 0.000 0.423 302 L N 1.050 122.314 121.223 0.069 0.000 2.386 302 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 302 L C -0.212 176.686 176.870 0.047 0.000 0.993 302 L CA 0.059 54.934 54.840 0.058 0.000 0.819 302 L CB 2.042 44.124 42.059 0.040 0.000 1.294 302 L HN 0.833 nan 8.230 nan 0.000 0.414 303 K N 1.028 121.435 120.400 0.011 0.000 2.508 303 K HA 0.821 5.140 4.320 -0.000 0.000 0.260 303 K C -0.716 175.720 176.600 -0.274 0.000 0.949 303 K CA -0.957 55.281 56.287 -0.081 0.000 0.834 303 K CB 2.371 34.878 32.500 0.012 0.000 1.365 303 K HN 0.695 nan 8.250 nan 0.000 0.437 304 G N -0.224 108.120 108.800 -0.759 0.000 2.432 304 G HA2 0.733 4.693 3.960 -0.000 0.000 0.331 304 G HA3 0.733 4.693 3.960 -0.000 0.000 0.331 304 G C -0.908 173.228 174.900 -1.273 0.000 1.170 304 G CA -0.819 43.576 45.100 -1.175 0.000 0.943 304 G HN 0.586 nan 8.290 nan 0.000 0.483 305 G N -1.376 106.938 108.800 -0.809 0.000 2.660 305 G HA2 0.562 4.522 3.960 -0.000 0.000 0.294 305 G HA3 0.562 4.522 3.960 -0.000 0.000 0.294 305 G C -2.276 172.459 174.900 -0.275 0.000 1.369 305 G CA -0.663 44.157 45.100 -0.468 0.000 0.912 305 G HN 0.711 nan 8.290 nan 0.000 0.479 306 Y N 1.121 121.100 120.300 -0.535 0.000 2.361 306 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 306 Y C -1.951 173.688 175.900 -0.435 0.000 1.044 306 Y CA -1.541 56.409 58.100 -0.251 0.000 1.085 306 Y CB 1.867 40.343 38.460 0.026 0.000 1.194 306 Y HN 0.638 nan 8.280 nan 0.000 0.438 307 Y N 6.529 126.380 120.300 -0.749 0.000 2.342 307 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 307 Y C -1.063 174.486 175.900 -0.586 0.000 0.965 307 Y CA -1.391 56.461 58.100 -0.413 0.000 1.159 307 Y CB 0.914 39.409 38.460 0.059 0.000 1.157 307 Y HN 0.666 nan 8.280 nan 0.000 0.486 308 D N 6.685 126.694 120.400 -0.651 0.000 2.412 308 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 308 D C 0.143 176.004 176.300 -0.732 0.000 1.093 308 D CA -0.483 53.082 54.000 -0.725 0.000 0.850 308 D CB 0.113 40.736 40.800 -0.295 0.000 1.046 308 D HN 0.490 nan 8.370 nan 0.000 0.507 309 F N 2.576 122.010 119.950 -0.860 0.000 2.797 309 F HA 0.152 4.679 4.527 -0.000 0.000 0.302 309 F C 1.117 176.781 175.800 -0.226 0.000 1.130 309 F CA -0.388 57.238 58.000 -0.623 0.000 1.387 309 F CB -0.729 37.925 39.000 -0.575 0.000 1.107 309 F HN 0.134 nan 8.300 nan 0.000 0.577 310 V N 0.457 120.360 119.914 -0.020 0.000 2.374 310 V HA -0.064 4.055 4.120 -0.000 0.000 0.241 310 V C 2.091 178.199 176.094 0.022 0.000 1.034 310 V CA 1.502 63.837 62.300 0.058 0.000 1.037 310 V CB -0.385 31.416 31.823 -0.038 0.000 0.682 310 V HN 0.105 nan 8.190 nan 0.000 0.463 311 K N 0.474 120.858 120.400 -0.027 0.000 2.314 311 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 311 K C 1.133 177.757 176.600 0.041 0.000 1.045 311 K CA 0.711 57.002 56.287 0.007 0.000 0.988 311 K CB -0.140 32.358 32.500 -0.002 0.000 0.783 311 K HN 0.508 nan 8.250 nan 0.000 0.484 312 G N 1.447 110.276 108.800 0.050 0.000 2.401 312 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.283 312 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.283 312 G C -0.219 174.784 174.900 0.172 0.000 1.117 312 G CA 0.328 45.515 45.100 0.146 0.000 1.051 312 G HN 0.376 nan 8.290 nan 0.000 0.510 313 S N -0.912 114.897 115.700 0.181 0.000 2.661 313 S HA 0.893 5.362 4.470 -0.000 0.000 0.285 313 S C -1.001 173.794 174.600 0.326 0.000 1.138 313 S CA -1.039 57.287 58.200 0.209 0.000 0.855 313 S CB 2.937 66.213 63.200 0.126 0.000 1.136 313 S HN 1.456 nan 8.310 nan 0.000 0.484 314 F N 0.478 120.527 119.950 0.165 0.000 2.574 314 F HA 0.529 5.056 4.527 -0.000 0.000 0.313 314 F C -1.155 174.754 175.800 0.181 0.000 1.130 314 F CA -0.358 57.749 58.000 0.179 0.000 0.936 314 F CB 1.812 40.879 39.000 0.111 0.000 1.219 314 F HN 0.817 nan 8.300 nan 0.000 0.445 315 E N 5.732 125.859 120.200 -0.121 0.000 2.212 315 E HA 0.608 4.957 4.350 -0.000 0.000 0.268 315 E C -1.777 174.921 176.600 0.163 0.000 0.902 315 E CA -1.146 55.345 56.400 0.151 0.000 0.779 315 E CB 3.165 33.006 29.700 0.234 0.000 1.172 315 E HN 0.469 nan 8.360 nan 0.000 0.409 316 L N 3.100 124.531 121.223 0.346 0.000 2.370 316 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 316 L C -1.936 175.186 176.870 0.421 0.000 1.002 316 L CA -0.369 54.659 54.840 0.313 0.000 0.818 316 L CB 1.127 43.385 42.059 0.332 0.000 1.325 316 L HN 0.733 nan 8.230 nan 0.000 0.418 317 W N 2.593 123.963 121.300 0.117 0.000 3.118 317 W HA 0.886 5.546 4.660 -0.000 0.000 0.328 317 W C -0.734 175.845 176.519 0.099 0.000 1.239 317 W CA -0.949 56.449 57.345 0.088 0.000 1.176 317 W CB 0.900 30.394 29.460 0.055 0.000 1.433 317 W HN 0.792 nan 8.180 nan 0.000 0.562 318 G N 1.304 110.290 108.800 0.310 0.000 2.489 318 G HA2 0.697 4.657 3.960 -0.000 0.000 0.327 318 G HA3 0.697 4.657 3.960 -0.000 0.000 0.327 318 G C -2.213 172.821 174.900 0.223 0.000 1.189 318 G CA -1.267 43.946 45.100 0.188 0.000 0.962 318 G HN 0.944 nan 8.290 nan 0.000 0.486 319 L N -0.153 121.167 121.223 0.162 0.000 2.346 319 L HA 0.716 5.056 4.340 -0.000 0.000 0.276 319 L C -0.663 176.299 176.870 0.153 0.000 1.006 319 L CA -0.731 54.210 54.840 0.168 0.000 0.817 319 L CB 2.010 44.154 42.059 0.141 0.000 1.272 319 L HN 0.563 nan 8.230 nan 0.000 0.421 320 E N 4.502 124.796 120.200 0.157 0.000 2.187 320 E HA 0.482 4.832 4.350 -0.000 0.000 0.268 320 E C -1.707 175.020 176.600 0.212 0.000 0.896 320 E CA -0.377 56.111 56.400 0.147 0.000 0.766 320 E CB 2.576 32.333 29.700 0.094 0.000 1.142 320 E HN 0.432 nan 8.360 nan 0.000 0.408 321 F N 1.369 121.339 119.950 0.032 0.000 2.596 321 F HA 0.726 5.253 4.527 -0.000 0.000 0.311 321 F C -0.585 175.225 175.800 0.017 0.000 1.116 321 F CA -0.189 57.825 58.000 0.023 0.000 0.957 321 F CB 1.943 40.957 39.000 0.023 0.000 1.250 321 F HN 0.519 nan 8.300 nan 0.000 0.444 322 G N 4.705 112.936 108.800 -0.948 0.000 2.660 322 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 322 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 322 G C -2.544 171.914 174.900 -0.736 0.000 1.432 322 G CA -0.889 43.834 45.100 -0.629 0.000 0.807 322 G HN 0.760 nan 8.290 nan 0.000 0.485 323 L N 0.815 121.816 121.223 -0.371 0.000 2.431 323 L HA 0.731 5.071 4.340 -0.000 0.000 0.266 323 L C -0.207 176.579 176.870 -0.140 0.000 0.978 323 L CA -0.932 53.764 54.840 -0.241 0.000 0.822 323 L CB 2.626 44.603 42.059 -0.136 0.000 1.310 323 L HN 0.770 nan 8.230 nan 0.000 0.409 324 S N 0.198 115.828 115.700 -0.118 0.000 2.547 324 S HA 0.453 4.923 4.470 -0.000 0.000 0.281 324 S C -0.683 173.871 174.600 -0.077 0.000 1.118 324 S CA -0.699 57.451 58.200 -0.082 0.000 0.947 324 S CB 1.903 65.059 63.200 -0.074 0.000 1.053 324 S HN 0.463 nan 8.310 nan 0.000 0.482 325 S N 1.706 117.370 115.700 -0.060 0.000 2.533 325 S HA 0.343 4.812 4.470 -0.000 0.000 0.282 325 S C 0.877 175.439 174.600 -0.063 0.000 1.304 325 S CA -0.110 58.051 58.200 -0.065 0.000 1.063 325 S CB 0.112 63.289 63.200 -0.037 0.000 0.881 325 S HN 0.794 nan 8.310 nan 0.000 0.493 326 T N 4.891 119.376 114.554 -0.114 0.000 3.044 326 T HA 0.306 4.656 4.350 -0.000 0.000 0.237 326 T C -0.289 174.443 174.700 0.052 0.000 1.001 326 T CA 0.409 62.467 62.100 -0.070 0.000 1.160 326 T CB -0.076 68.696 68.868 -0.160 0.000 0.889 326 T HN 0.759 nan 8.240 nan 0.000 0.442 327 F N -0.397 119.546 119.950 -0.010 0.000 2.770 327 F HA 0.748 5.275 4.527 -0.000 0.000 0.313 327 F C -1.452 174.345 175.800 -0.007 0.000 1.154 327 F CA -1.868 56.128 58.000 -0.008 0.000 0.923 327 F CB 1.399 40.395 39.000 -0.008 0.000 1.301 327 F HN -0.150 nan 8.300 nan 0.000 0.449 328 S N 1.940 117.894 115.700 0.424 0.000 2.720 328 S HA 0.795 5.265 4.470 -0.000 0.000 0.278 328 S C -1.331 173.416 174.600 0.245 0.000 1.172 328 S CA 0.022 58.389 58.200 0.278 0.000 1.019 328 S CB 0.680 63.947 63.200 0.112 0.000 1.049 328 S HN 1.796 nan 8.310 nan 0.000 0.483 329 V N 0.000 120.059 119.914 0.241 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 329 V CA 0.000 62.353 62.300 0.088 0.000 1.235 329 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556