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 1q88_1_B DATA FIRST_RESID 148 DATA SEQUENCE MCIGNSTPNE QETFRAKVDE IWFRLTQKTD GTVMRDFLIE KAAEYFKQPE DATA SEQUENCE QPKQNAIEVI SAIMAPQEEQ TKSKADLYKF LAMFGPYETI MLKIASLLLI DATA SEQUENCE SNNKGHWLTF DPQAEKNANN QRDSISGWFD QNEPNCLILK TPTGIRKIWN DATA SEQUENCE KPLIEATGQY LMDENGEKYD SWDKYFEMKP IETYLTAYPT FAPMHHHH 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.271 176.300 -0.048 0.000 1.140 148 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 148 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 149 C N 5.613 124.967 119.300 0.091 0.000 2.686 149 C HA 0.701 5.156 4.460 -0.008 0.000 0.318 149 C C -0.253 174.861 174.990 0.207 0.000 1.160 149 C CA -0.828 58.294 59.018 0.173 0.000 1.396 149 C CB 1.087 28.891 27.740 0.106 0.000 1.924 149 C HN 0.895 nan 8.230 nan 0.000 0.471 150 I N 3.677 124.376 120.570 0.215 0.000 2.710 150 I HA 0.522 4.687 4.170 -0.008 0.000 0.286 150 I C 0.688 176.843 176.117 0.064 0.000 1.181 150 I CA 0.582 61.916 61.300 0.057 0.000 1.430 150 I CB 0.070 37.935 38.000 -0.224 0.000 1.367 150 I HN 0.720 nan 8.210 nan 0.000 0.577 151 G N 3.427 112.307 108.800 0.133 0.000 2.511 151 G HA2 0.199 4.154 3.960 -0.008 0.000 0.316 151 G HA3 0.199 4.154 3.960 -0.008 0.000 0.316 151 G C 0.132 174.912 174.900 -0.201 0.000 1.210 151 G CA -0.770 44.375 45.100 0.076 0.000 0.969 151 G HN 1.068 nan 8.290 nan 0.000 0.492 152 N N -1.416 117.022 118.700 -0.438 0.000 2.735 152 N HA -0.197 4.538 4.740 -0.008 0.000 0.248 152 N C -0.416 174.901 175.510 -0.322 0.000 1.083 152 N CA 0.597 53.278 53.050 -0.615 0.000 0.703 152 N CB -0.583 37.170 38.487 -1.223 0.000 1.005 152 N HN 0.372 nan 8.380 nan 0.000 0.550 153 S N -0.638 114.945 115.700 -0.194 0.000 2.549 153 S HA 0.406 4.871 4.470 -0.008 0.000 0.280 153 S C 0.159 174.712 174.600 -0.078 0.000 1.109 153 S CA -0.606 57.522 58.200 -0.119 0.000 0.905 153 S CB 2.093 65.238 63.200 -0.092 0.000 1.081 153 S HN 0.310 nan 8.310 nan 0.000 0.477 154 T N -0.064 114.457 114.554 -0.055 0.000 2.868 154 T HA 0.308 4.653 4.350 -0.008 0.000 0.292 154 T C -2.106 172.589 174.700 -0.008 0.000 1.028 154 T CA -1.345 60.734 62.100 -0.034 0.000 1.059 154 T CB 0.197 69.050 68.868 -0.026 0.000 0.991 154 T HN 0.172 nan 8.240 nan 0.000 0.531 155 P HA -0.125 nan 4.420 nan 0.000 0.216 155 P C 1.629 178.949 177.300 0.033 0.000 1.150 155 P CA 0.900 64.011 63.100 0.018 0.000 0.843 155 P CB 0.022 31.730 31.700 0.012 0.000 0.787 156 N N -0.505 118.210 118.700 0.026 0.000 2.142 156 N HA -0.143 4.592 4.740 -0.008 0.000 0.186 156 N C 1.572 177.114 175.510 0.054 0.000 1.023 156 N CA 1.184 54.256 53.050 0.036 0.000 0.852 156 N CB -0.110 38.392 38.487 0.025 0.000 0.998 156 N HN 0.250 nan 8.380 nan 0.000 0.424 157 E N 0.590 120.818 120.200 0.046 0.000 2.153 157 E HA -0.179 4.166 4.350 -0.008 0.000 0.194 157 E C 1.990 178.658 176.600 0.113 0.000 0.988 157 E CA 0.834 57.272 56.400 0.063 0.000 0.811 157 E CB -0.039 29.674 29.700 0.021 0.000 0.746 157 E HN 0.477 nan 8.360 nan 0.000 0.466 158 Q N 0.423 120.283 119.800 0.099 0.000 2.119 158 Q HA -0.153 4.182 4.340 -0.008 0.000 0.201 158 Q C 2.042 178.168 176.000 0.212 0.000 0.972 158 Q CA 0.878 56.778 55.803 0.161 0.000 0.847 158 Q CB 0.074 28.883 28.738 0.118 0.000 0.903 158 Q HN 0.208 nan 8.270 nan 0.000 0.433 159 E N 0.165 120.449 120.200 0.140 0.000 2.072 159 E HA -0.102 4.243 4.350 -0.008 0.000 0.190 159 E C 2.110 178.783 176.600 0.122 0.000 0.982 159 E CA 1.315 57.787 56.400 0.120 0.000 0.803 159 E CB -0.264 29.482 29.700 0.077 0.000 0.755 159 E HN 0.318 nan 8.360 nan 0.000 0.453 160 T N 1.342 115.969 114.554 0.122 0.000 2.788 160 T HA -0.138 4.207 4.350 -0.008 0.000 0.268 160 T C 1.632 176.412 174.700 0.133 0.000 1.044 160 T CA 1.078 63.245 62.100 0.111 0.000 1.139 160 T CB -0.402 68.529 68.868 0.105 0.000 0.867 160 T HN 0.166 nan 8.240 nan 0.000 0.454 161 F N 1.820 121.796 119.950 0.042 0.000 2.113 161 F HA -0.006 4.516 4.527 -0.008 0.000 0.297 161 F C 2.585 178.415 175.800 0.050 0.000 1.103 161 F CA 1.237 59.248 58.000 0.019 0.000 1.248 161 F CB -0.058 38.927 39.000 -0.024 0.000 0.999 161 F HN -0.118 nan 8.300 nan 0.000 0.475 162 R N 0.430 120.992 120.500 0.103 0.000 2.148 162 R HA -0.065 4.270 4.340 -0.008 0.000 0.227 162 R C 2.155 178.452 176.300 -0.005 0.000 1.103 162 R CA 1.189 57.336 56.100 0.079 0.000 0.983 162 R CB -0.493 29.943 30.300 0.227 0.000 0.874 162 R HN 0.356 nan 8.270 nan 0.000 0.451 163 A N 0.621 123.447 122.820 0.011 0.000 1.968 163 A HA -0.060 4.255 4.320 -0.008 0.000 0.217 163 A C 1.860 179.438 177.584 -0.008 0.000 1.169 163 A CA 0.932 52.977 52.037 0.013 0.000 0.638 163 A CB -0.237 18.781 19.000 0.031 0.000 0.812 163 A HN 0.104 nan 8.150 nan 0.000 0.446 164 K N -0.086 120.280 120.400 -0.057 0.000 2.057 164 K HA -0.021 4.295 4.320 -0.008 0.000 0.206 164 K C 1.975 178.525 176.600 -0.084 0.000 1.050 164 K CA 1.256 57.511 56.287 -0.052 0.000 0.935 164 K CB -0.576 31.885 32.500 -0.065 0.000 0.715 164 K HN 0.321 nan 8.250 nan 0.000 0.439 165 V N 1.867 121.653 119.914 -0.213 0.000 2.358 165 V HA -0.233 3.882 4.120 -0.008 0.000 0.246 165 V C 1.762 177.890 176.094 0.057 0.000 1.047 165 V CA 1.890 64.113 62.300 -0.128 0.000 1.035 165 V CB -0.396 31.300 31.823 -0.211 0.000 0.658 165 V HN 0.231 nan 8.190 nan 0.000 0.452 166 D N 0.157 120.589 120.400 0.053 0.000 2.104 166 D HA -0.209 4.426 4.640 -0.008 0.000 0.194 166 D C 2.214 178.620 176.300 0.178 0.000 0.994 166 D CA 1.764 55.838 54.000 0.122 0.000 0.830 166 D CB -0.278 40.562 40.800 0.067 0.000 0.959 166 D HN 0.781 nan 8.370 nan 0.000 0.452 167 E N 0.518 120.783 120.200 0.108 0.000 2.150 167 E HA -0.135 4.210 4.350 -0.008 0.000 0.193 167 E C 2.144 178.808 176.600 0.106 0.000 0.985 167 E CA 0.778 57.251 56.400 0.120 0.000 0.814 167 E CB -0.358 29.387 29.700 0.076 0.000 0.752 167 E HN 0.275 nan 8.360 nan 0.000 0.466 168 I N 0.338 120.941 120.570 0.054 0.000 2.353 168 I HA -0.155 4.010 4.170 -0.008 0.000 0.248 168 I C 2.406 178.507 176.117 -0.027 0.000 1.119 168 I CA 0.790 62.044 61.300 -0.077 0.000 1.417 168 I CB -0.466 37.513 38.000 -0.035 0.000 1.078 168 I HN 0.391 nan 8.210 nan 0.000 0.421 169 W N 1.626 122.902 121.300 -0.040 0.000 2.358 169 W HA -0.302 4.353 4.660 -0.009 0.000 0.303 169 W C 2.361 178.886 176.519 0.011 0.000 1.208 169 W CA 1.361 58.700 57.345 -0.010 0.000 1.274 169 W CB -0.333 29.156 29.460 0.048 0.000 1.138 169 W HN 0.146 nan 8.180 nan 0.000 0.515 170 F N 2.063 122.002 119.950 -0.019 0.000 2.186 170 F HA -0.132 4.390 4.527 -0.008 0.000 0.299 170 F C 2.688 178.371 175.800 -0.196 0.000 1.090 170 F CA 2.354 60.290 58.000 -0.108 0.000 1.307 170 F CB -0.856 38.143 39.000 -0.002 0.000 1.019 170 F HN -0.186 nan 8.300 nan 0.000 0.489 171 R N 0.382 120.735 120.500 -0.246 0.000 2.120 171 R HA -0.112 4.223 4.340 -0.008 0.000 0.234 171 R C 1.824 177.820 176.300 -0.506 0.000 1.123 171 R CA 1.984 57.851 56.100 -0.388 0.000 0.975 171 R CB -0.442 29.647 30.300 -0.352 0.000 0.866 171 R HN 0.477 nan 8.270 nan 0.000 0.446 172 L N -1.223 119.678 121.223 -0.537 0.000 2.221 172 L HA 0.106 4.441 4.340 -0.008 0.000 0.202 172 L C 2.055 178.628 176.870 -0.494 0.000 1.074 172 L CA 1.299 55.802 54.840 -0.562 0.000 0.795 172 L CB -0.193 41.507 42.059 -0.600 0.000 0.960 172 L HN 0.373 nan 8.230 nan 0.000 0.458 173 T N -5.097 109.096 114.554 -0.602 0.000 3.040 173 T HA 0.073 4.418 4.350 -0.008 0.000 0.250 173 T C 0.867 175.351 174.700 -0.361 0.000 1.058 173 T CA -0.116 61.718 62.100 -0.445 0.000 0.988 173 T CB 0.444 68.772 68.868 -0.899 0.000 0.993 173 T HN 0.112 nan 8.240 nan 0.000 0.519 174 Q N 1.018 120.508 119.800 -0.516 0.000 2.494 174 Q HA -0.150 4.185 4.340 -0.008 0.000 0.266 174 Q C -0.576 175.322 176.000 -0.170 0.000 1.053 174 Q CA 1.262 56.739 55.803 -0.544 0.000 1.029 174 Q CB -1.734 26.813 28.738 -0.319 0.000 1.423 174 Q HN 0.935 nan 8.270 nan 0.000 0.516 175 K N -3.665 116.745 120.400 0.016 0.000 2.562 175 K HA 0.548 4.863 4.320 -0.008 0.000 0.267 175 K C 0.497 177.373 176.600 0.461 0.000 0.938 175 K CA -0.259 56.191 56.287 0.271 0.000 0.840 175 K CB 0.794 33.387 32.500 0.155 0.000 1.390 175 K HN -0.041 nan 8.250 nan 0.000 0.428 176 T N -2.484 112.314 114.554 0.406 0.000 3.085 176 T HA 0.010 4.355 4.350 -0.008 0.000 0.263 176 T C 0.174 175.097 174.700 0.371 0.000 1.127 176 T CA 1.404 63.730 62.100 0.377 0.000 1.103 176 T CB -0.153 68.803 68.868 0.146 0.000 0.921 176 T HN 0.661 nan 8.240 nan 0.000 0.510 177 D N -1.264 119.373 120.400 0.394 0.000 4.113 177 D HA 0.523 5.158 4.640 -0.008 0.000 0.322 177 D C 0.562 177.061 176.300 0.332 0.000 1.576 177 D CA 0.753 54.891 54.000 0.229 0.000 0.977 177 D CB 0.591 41.435 40.800 0.074 0.000 1.429 177 D HN 0.404 nan 8.370 nan 0.000 0.645 178 G N -0.717 108.179 108.800 0.159 0.000 2.601 178 G HA2 0.097 4.052 3.960 -0.008 0.000 0.252 178 G HA3 0.097 4.052 3.960 -0.008 0.000 0.252 178 G C -0.201 174.836 174.900 0.228 0.000 1.294 178 G CA 0.464 45.664 45.100 0.166 0.000 0.912 178 G HN 1.150 nan 8.290 nan 0.000 0.574 179 T N -2.846 111.845 114.554 0.228 0.000 2.883 179 T HA 0.920 5.265 4.350 -0.008 0.000 0.296 179 T C 0.028 174.866 174.700 0.229 0.000 1.117 179 T CA 0.210 62.464 62.100 0.257 0.000 1.006 179 T CB 1.764 70.715 68.868 0.139 0.000 1.191 179 T HN 2.353 nan 8.240 nan 0.000 0.508 180 V N -1.975 118.084 119.914 0.241 0.000 3.167 180 V HA 0.739 4.854 4.120 -0.008 0.000 0.310 180 V C -0.746 175.426 176.094 0.130 0.000 1.207 180 V CA -1.556 60.830 62.300 0.142 0.000 1.059 180 V CB 1.946 33.872 31.823 0.171 0.000 1.079 180 V HN 0.899 nan 8.190 nan 0.000 0.446 181 M N 1.861 121.519 119.600 0.097 0.000 2.185 181 M HA 0.432 4.907 4.480 -0.008 0.000 0.357 181 M C 1.346 177.721 176.300 0.126 0.000 1.260 181 M CA 0.084 55.438 55.300 0.091 0.000 1.124 181 M CB 0.578 33.208 32.600 0.050 0.000 1.600 181 M HN 0.998 nan 8.290 nan 0.000 0.467 182 R N 2.495 123.047 120.500 0.086 0.000 2.162 182 R HA -0.245 4.090 4.340 -0.008 0.000 0.245 182 R C 0.922 177.247 176.300 0.043 0.000 1.129 182 R CA 2.551 58.687 56.100 0.061 0.000 0.940 182 R CB -0.067 30.257 30.300 0.039 0.000 0.875 182 R HN 0.682 nan 8.270 nan 0.000 0.437 183 D N -0.720 119.709 120.400 0.048 0.000 2.182 183 D HA -0.198 4.437 4.640 -0.008 0.000 0.201 183 D C 1.698 178.022 176.300 0.039 0.000 0.986 183 D CA 1.346 55.364 54.000 0.030 0.000 0.847 183 D CB -0.236 40.586 40.800 0.037 0.000 0.942 183 D HN 0.306 nan 8.370 nan 0.000 0.467 184 F N 1.501 121.413 119.950 -0.063 0.000 2.146 184 F HA -0.142 4.381 4.527 -0.008 0.000 0.298 184 F C 2.140 177.868 175.800 -0.120 0.000 1.096 184 F CA 0.726 58.670 58.000 -0.092 0.000 1.275 184 F CB -0.046 38.894 39.000 -0.100 0.000 1.008 184 F HN -0.136 nan 8.300 nan 0.000 0.480 185 L N 0.699 121.840 121.223 -0.137 0.000 2.027 185 L HA -0.195 4.140 4.340 -0.008 0.000 0.206 185 L C 2.326 179.040 176.870 -0.259 0.000 1.074 185 L CA 1.681 56.375 54.840 -0.243 0.000 0.745 185 L CB -0.977 41.069 42.059 -0.022 0.000 0.898 185 L HN 0.185 nan 8.230 nan 0.000 0.433 186 I N 0.563 121.034 120.570 -0.165 0.000 2.163 186 I HA -0.302 3.863 4.170 -0.008 0.000 0.243 186 I C 2.579 178.587 176.117 -0.181 0.000 1.085 186 I CA 1.636 62.842 61.300 -0.157 0.000 1.347 186 I CB -1.344 36.594 38.000 -0.104 0.000 1.044 186 I HN 0.345 nan 8.210 nan 0.000 0.408 187 E N 1.890 121.972 120.200 -0.196 0.000 2.023 187 E HA -0.233 4.112 4.350 -0.008 0.000 0.196 187 E C 2.158 178.590 176.600 -0.280 0.000 1.003 187 E CA 1.761 58.042 56.400 -0.199 0.000 0.809 187 E CB -0.112 29.482 29.700 -0.177 0.000 0.755 187 E HN 0.207 nan 8.360 nan 0.000 0.449 188 K N 0.194 120.315 120.400 -0.465 0.000 2.032 188 K HA -0.101 4.214 4.320 -0.008 0.000 0.209 188 K C 2.210 178.558 176.600 -0.419 0.000 1.048 188 K CA 1.361 57.335 56.287 -0.522 0.000 0.927 188 K CB -0.756 31.246 32.500 -0.829 0.000 0.712 188 K HN 0.298 nan 8.250 nan 0.000 0.441 189 A N 1.408 123.978 122.820 -0.417 0.000 1.972 189 A HA -0.087 4.228 4.320 -0.008 0.000 0.219 189 A C 2.391 179.802 177.584 -0.289 0.000 1.169 189 A CA 1.939 53.690 52.037 -0.477 0.000 0.635 189 A CB -0.484 18.371 19.000 -0.242 0.000 0.810 189 A HN 0.336 nan 8.150 nan 0.000 0.446 190 A N 0.353 123.085 122.820 -0.145 0.000 1.841 190 A HA -0.170 4.145 4.320 -0.008 0.000 0.214 190 A C 1.840 179.405 177.584 -0.031 0.000 1.195 190 A CA 1.509 53.526 52.037 -0.033 0.000 0.611 190 A CB -0.644 18.326 19.000 -0.050 0.000 0.835 190 A HN 0.620 nan 8.150 nan 0.000 0.443 191 E N -2.066 118.085 120.200 -0.081 0.000 2.265 191 E HA -0.201 4.144 4.350 -0.008 0.000 0.196 191 E C 1.627 178.210 176.600 -0.028 0.000 0.996 191 E CA 1.364 57.732 56.400 -0.054 0.000 0.832 191 E CB -0.222 29.433 29.700 -0.076 0.000 0.756 191 E HN 0.839 nan 8.360 nan 0.000 0.491 192 Y N -0.856 119.298 120.300 -0.242 0.000 2.479 192 Y HA -0.003 4.542 4.550 -0.008 0.000 0.283 192 Y C 1.409 177.293 175.900 -0.027 0.000 1.109 192 Y CA 0.635 58.576 58.100 -0.265 0.000 1.239 192 Y CB 0.373 38.492 38.460 -0.569 0.000 1.108 192 Y HN -0.102 nan 8.280 nan 0.000 0.548 193 F N 0.977 121.037 119.950 0.183 0.000 2.530 193 F HA 0.137 4.659 4.527 -0.008 0.000 0.292 193 F C 0.993 176.851 175.800 0.096 0.000 1.109 193 F CA -0.186 57.941 58.000 0.210 0.000 1.450 193 F CB -0.884 38.289 39.000 0.289 0.000 1.114 193 F HN -0.157 nan 8.300 nan 0.000 0.560 194 K N 1.665 122.198 120.400 0.223 0.000 2.542 194 K HA -0.035 4.280 4.320 -0.008 0.000 0.276 194 K C 0.118 176.760 176.600 0.069 0.000 0.963 194 K CA 0.050 56.406 56.287 0.115 0.000 0.975 194 K CB 0.328 32.863 32.500 0.058 0.000 0.901 194 K HN 0.093 nan 8.250 nan 0.000 0.506 195 Q N 1.423 121.247 119.800 0.040 0.000 2.260 195 Q HA 0.097 4.432 4.340 -0.008 0.000 0.238 195 Q C -1.772 174.232 176.000 0.006 0.000 0.948 195 Q CA -1.943 53.868 55.803 0.014 0.000 0.895 195 Q CB 0.906 29.648 28.738 0.006 0.000 1.218 195 Q HN 0.506 nan 8.270 nan 0.000 0.470 196 P HA -0.193 nan 4.420 nan 0.000 0.213 196 P C 0.521 177.820 177.300 -0.002 0.000 1.170 196 P CA 1.599 64.697 63.100 -0.005 0.000 0.902 196 P CB 0.244 31.939 31.700 -0.008 0.000 0.789 197 E N -0.814 119.385 120.200 -0.001 0.000 2.347 197 E HA -0.116 4.229 4.350 -0.008 0.000 0.196 197 E C 1.094 177.695 176.600 0.002 0.000 1.008 197 E CA 0.091 56.491 56.400 0.000 0.000 0.852 197 E CB -0.219 29.482 29.700 0.001 0.000 0.783 197 E HN 0.404 nan 8.360 nan 0.000 0.505 198 Q N 1.897 121.699 119.800 0.004 0.000 2.313 198 Q HA 0.089 4.424 4.340 -0.008 0.000 0.266 198 Q C -2.421 173.582 176.000 0.005 0.000 0.989 198 Q CA -2.074 53.732 55.803 0.006 0.000 0.890 198 Q CB 0.729 29.474 28.738 0.012 0.000 1.200 198 Q HN -0.181 nan 8.270 nan 0.000 0.396 199 P HA -0.003 nan 4.420 nan 0.000 0.271 199 P C -0.457 176.843 177.300 0.000 0.000 1.216 199 P CA 0.034 63.134 63.100 -0.000 0.000 0.771 199 P CB 0.720 32.419 31.700 -0.001 0.000 0.864 200 K N 2.362 122.759 120.400 -0.004 0.000 2.209 200 K HA -0.207 4.108 4.320 -0.008 0.000 0.204 200 K C 1.712 178.305 176.600 -0.011 0.000 1.048 200 K CA 1.230 57.512 56.287 -0.008 0.000 0.940 200 K CB -0.017 32.473 32.500 -0.017 0.000 0.729 200 K HN 0.307 nan 8.250 nan 0.000 0.451 201 Q N 0.984 120.778 119.800 -0.010 0.000 2.083 201 Q HA -0.151 4.184 4.340 -0.008 0.000 0.198 201 Q C 1.760 177.755 176.000 -0.009 0.000 0.969 201 Q CA 1.339 57.136 55.803 -0.011 0.000 0.838 201 Q CB -0.366 28.367 28.738 -0.008 0.000 0.900 201 Q HN 0.482 nan 8.270 nan 0.000 0.436 202 N N -0.116 118.581 118.700 -0.005 0.000 2.120 202 N HA -0.150 4.585 4.740 -0.008 0.000 0.188 202 N C 1.613 177.121 175.510 -0.003 0.000 1.024 202 N CA 1.388 54.435 53.050 -0.004 0.000 0.852 202 N CB 0.115 38.601 38.487 -0.002 0.000 1.003 202 N HN 0.183 nan 8.380 nan 0.000 0.424 203 A N 1.446 124.269 122.820 0.006 0.000 1.933 203 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 203 A C 2.286 179.874 177.584 0.007 0.000 1.175 203 A CA 0.924 52.974 52.037 0.022 0.000 0.628 203 A CB -0.609 18.415 19.000 0.040 0.000 0.814 203 A HN 0.381 nan 8.150 nan 0.000 0.444 204 I N -0.319 120.245 120.570 -0.011 0.000 2.286 204 I HA -0.261 3.904 4.170 -0.008 0.000 0.248 204 I C 2.433 178.530 176.117 -0.032 0.000 1.115 204 I CA 1.544 62.826 61.300 -0.029 0.000 1.392 204 I CB -0.443 37.538 38.000 -0.032 0.000 1.065 204 I HN 0.443 nan 8.210 nan 0.000 0.418 205 E N 0.423 120.609 120.200 -0.023 0.000 2.047 205 E HA -0.150 4.195 4.350 -0.008 0.000 0.191 205 E C 2.365 178.944 176.600 -0.034 0.000 0.987 205 E CA 1.253 57.639 56.400 -0.024 0.000 0.799 205 E CB -0.139 29.551 29.700 -0.015 0.000 0.752 205 E HN 0.280 nan 8.360 nan 0.000 0.449 206 V N 1.819 121.714 119.914 -0.032 0.000 2.287 206 V HA -0.272 3.843 4.120 -0.008 0.000 0.248 206 V C 2.302 178.359 176.094 -0.062 0.000 1.053 206 V CA 1.641 63.913 62.300 -0.047 0.000 1.027 206 V CB -0.466 31.336 31.823 -0.036 0.000 0.646 206 V HN 0.245 nan 8.190 nan 0.000 0.447 207 I N 1.065 121.607 120.570 -0.047 0.000 2.163 207 I HA -0.223 3.942 4.170 -0.008 0.000 0.240 207 I C 2.747 178.772 176.117 -0.154 0.000 1.081 207 I CA 1.840 63.069 61.300 -0.118 0.000 1.353 207 I CB -0.653 37.262 38.000 -0.143 0.000 1.054 207 I HN 0.477 nan 8.210 nan 0.000 0.407 208 S N 1.506 117.143 115.700 -0.105 0.000 2.400 208 S HA -0.187 4.278 4.470 -0.008 0.000 0.232 208 S C 2.187 176.743 174.600 -0.072 0.000 1.025 208 S CA 1.016 59.167 58.200 -0.082 0.000 0.993 208 S CB -0.661 62.509 63.200 -0.051 0.000 0.808 208 S HN 0.434 nan 8.310 nan 0.000 0.478 209 A N 1.936 124.711 122.820 -0.075 0.000 1.898 209 A HA 0.171 4.487 4.320 -0.008 0.000 0.216 209 A C 2.247 179.742 177.584 -0.148 0.000 1.181 209 A CA 1.285 53.285 52.037 -0.063 0.000 0.620 209 A CB -0.726 18.248 19.000 -0.043 0.000 0.819 209 A HN 0.571 nan 8.150 nan 0.000 0.442 210 I N -0.791 119.601 120.570 -0.296 0.000 2.315 210 I HA -0.137 4.028 4.170 -0.008 0.000 0.248 210 I C 1.056 176.983 176.117 -0.316 0.000 1.117 210 I CA 0.828 61.734 61.300 -0.658 0.000 1.404 210 I CB -0.192 37.539 38.000 -0.448 0.000 1.071 210 I HN 0.266 nan 8.210 nan 0.000 0.419 211 M N 1.978 121.495 119.600 -0.139 0.000 3.213 211 M HA 0.306 4.781 4.480 -0.008 0.000 0.275 211 M C -0.224 176.076 176.300 0.000 0.000 1.424 211 M CA -0.117 55.154 55.300 -0.049 0.000 1.561 211 M CB -0.090 32.444 32.600 -0.110 0.000 1.109 211 M HN 0.143 nan 8.290 nan 0.000 0.552 212 A N 3.780 126.632 122.820 0.053 0.000 2.485 212 A HA 1.139 5.455 4.320 -0.008 0.000 0.292 212 A C -2.677 174.959 177.584 0.087 0.000 1.147 212 A CA -1.357 50.720 52.037 0.067 0.000 0.750 212 A CB 2.151 21.200 19.000 0.083 0.000 1.331 212 A HN 0.470 nan 8.150 nan 0.000 0.419 213 P HA 0.096 nan 4.420 nan 0.000 0.441 213 P C -0.961 176.364 177.300 0.041 0.000 1.334 213 P CA -0.328 62.803 63.100 0.052 0.000 1.448 213 P CB 1.100 32.827 31.700 0.046 0.000 3.663 214 Q N 0.612 120.434 119.800 0.035 0.000 2.402 214 Q HA 0.013 4.348 4.340 -0.008 0.000 0.206 214 Q C 0.956 176.971 176.000 0.024 0.000 0.919 214 Q CA 1.077 56.896 55.803 0.026 0.000 0.923 214 Q CB 0.319 29.072 28.738 0.025 0.000 1.048 214 Q HN 0.518 nan 8.270 nan 0.000 0.515 215 E N 1.418 121.634 120.200 0.027 0.000 2.107 215 E HA -0.049 4.296 4.350 -0.008 0.000 0.191 215 E C 0.151 176.766 176.600 0.025 0.000 0.982 215 E CA 0.445 56.859 56.400 0.023 0.000 0.809 215 E CB 0.122 29.835 29.700 0.022 0.000 0.756 215 E HN 0.278 nan 8.360 nan 0.000 0.459 216 E N 0.709 120.928 120.200 0.030 0.000 2.351 216 E HA -0.063 4.282 4.350 -0.008 0.000 0.266 216 E C 0.337 176.958 176.600 0.034 0.000 1.031 216 E CA -0.020 56.401 56.400 0.034 0.000 0.911 216 E CB 0.691 30.416 29.700 0.041 0.000 0.986 216 E HN 0.053 nan 8.360 nan 0.000 0.446 217 Q N 0.938 120.758 119.800 0.034 0.000 2.378 217 Q HA 0.011 4.346 4.340 -0.008 0.000 0.216 217 Q C 0.059 176.088 176.000 0.049 0.000 0.892 217 Q CA 0.505 56.330 55.803 0.035 0.000 0.931 217 Q CB 0.915 29.669 28.738 0.027 0.000 1.086 217 Q HN 0.537 nan 8.270 nan 0.000 0.528 218 T N -0.930 113.656 114.554 0.053 0.000 2.758 218 T HA 0.571 4.916 4.350 -0.008 0.000 0.285 218 T C -0.256 174.498 174.700 0.090 0.000 0.981 218 T CA -0.908 61.236 62.100 0.072 0.000 0.965 218 T CB 1.333 70.237 68.868 0.060 0.000 0.927 218 T HN -0.271 nan 8.240 nan 0.000 0.448 219 K N 2.300 122.781 120.400 0.134 0.000 2.182 219 K HA 0.586 4.901 4.320 -0.008 0.000 0.262 219 K C 0.049 176.784 176.600 0.225 0.000 0.957 219 K CA -0.547 55.838 56.287 0.164 0.000 0.842 219 K CB 2.086 34.698 32.500 0.187 0.000 1.099 219 K HN 0.741 nan 8.250 nan 0.000 0.438 220 S N 0.930 116.689 115.700 0.098 0.000 2.758 220 S HA 0.226 4.691 4.470 -0.008 0.000 0.292 220 S C 1.127 175.473 174.600 -0.422 0.000 1.131 220 S CA -0.465 57.694 58.200 -0.068 0.000 0.997 220 S CB 1.150 64.299 63.200 -0.084 0.000 1.111 220 S HN 0.644 nan 8.310 nan 0.000 0.552 221 K N 0.347 120.184 120.400 -0.938 0.000 2.211 221 K HA -0.015 4.300 4.320 -0.008 0.000 0.203 221 K C 1.863 178.230 176.600 -0.388 0.000 1.050 221 K CA 1.165 56.719 56.287 -1.222 0.000 0.945 221 K CB -0.631 31.083 32.500 -1.310 0.000 0.732 221 K HN 0.637 nan 8.250 nan 0.000 0.451 222 A N 1.525 124.204 122.820 -0.235 0.000 2.019 222 A HA -0.175 4.140 4.320 -0.008 0.000 0.219 222 A C 1.559 179.194 177.584 0.084 0.000 1.164 222 A CA 1.734 53.738 52.037 -0.055 0.000 0.644 222 A CB -0.289 18.668 19.000 -0.071 0.000 0.805 222 A HN 0.385 nan 8.150 nan 0.000 0.449 223 D N -0.596 119.838 120.400 0.057 0.000 2.149 223 D HA -0.092 4.543 4.640 -0.008 0.000 0.201 223 D C 1.833 178.264 176.300 0.218 0.000 0.972 223 D CA 1.163 55.245 54.000 0.136 0.000 0.835 223 D CB -0.104 40.763 40.800 0.112 0.000 0.966 223 D HN 0.408 nan 8.370 nan 0.000 0.476 224 L N 0.200 121.554 121.223 0.217 0.000 2.072 224 L HA -0.138 4.197 4.340 -0.008 0.000 0.205 224 L C 2.274 179.339 176.870 0.326 0.000 1.079 224 L CA 1.347 56.382 54.840 0.325 0.000 0.752 224 L CB -0.793 41.496 42.059 0.382 0.000 0.906 224 L HN -0.020 nan 8.230 nan 0.000 0.436 225 Y N 0.502 120.881 120.300 0.131 0.000 2.128 225 Y HA -0.314 4.231 4.550 -0.008 0.000 0.284 225 Y C 2.440 178.495 175.900 0.258 0.000 1.154 225 Y CA 2.235 60.430 58.100 0.157 0.000 1.149 225 Y CB -0.057 38.461 38.460 0.096 0.000 0.976 225 Y HN 0.150 nan 8.280 nan 0.000 0.505 226 K N -0.822 119.828 120.400 0.417 0.000 2.057 226 K HA -0.213 4.102 4.320 -0.008 0.000 0.207 226 K C 2.019 178.713 176.600 0.158 0.000 1.049 226 K CA 1.657 58.111 56.287 0.278 0.000 0.931 226 K CB -0.676 31.976 32.500 0.252 0.000 0.714 226 K HN 0.324 nan 8.250 nan 0.000 0.440 227 F N 2.059 122.060 119.950 0.085 0.000 2.126 227 F HA -0.175 4.348 4.527 -0.007 0.000 0.299 227 F C 1.834 177.659 175.800 0.041 0.000 1.096 227 F CA 1.368 59.410 58.000 0.070 0.000 1.255 227 F CB -0.220 38.849 39.000 0.115 0.000 0.997 227 F HN -0.098 nan 8.300 nan 0.000 0.479 228 L N -0.680 120.567 121.223 0.040 0.000 2.313 228 L HA -0.048 4.287 4.340 -0.008 0.000 0.214 228 L C 2.585 179.472 176.870 0.028 0.000 1.119 228 L CA 0.759 55.590 54.840 -0.015 0.000 0.809 228 L CB -0.863 41.253 42.059 0.096 0.000 0.933 228 L HN 0.218 nan 8.230 nan 0.000 0.449 229 A N -0.136 122.662 122.820 -0.037 0.000 1.929 229 A HA -0.132 4.183 4.320 -0.008 0.000 0.216 229 A C 2.274 179.613 177.584 -0.409 0.000 1.176 229 A CA 1.123 52.974 52.037 -0.310 0.000 0.628 229 A CB -0.255 18.581 19.000 -0.273 0.000 0.816 229 A HN 0.308 nan 8.150 nan 0.000 0.444 230 M N -1.851 117.373 119.600 -0.626 0.000 2.200 230 M HA 0.064 4.539 4.480 -0.008 0.000 0.265 230 M C -0.371 175.190 176.300 -1.232 0.000 1.066 230 M CA 1.046 55.586 55.300 -1.266 0.000 1.127 230 M CB -0.013 31.447 32.600 -1.899 0.000 1.379 230 M HN 0.338 nan 8.290 nan 0.000 0.420 231 F N 1.019 120.765 119.950 -0.341 0.000 2.449 231 F HA 0.512 5.034 4.527 -0.009 0.000 0.344 231 F C 1.125 176.767 175.800 -0.262 0.000 1.180 231 F CA -0.917 56.920 58.000 -0.272 0.000 1.209 231 F CB -0.448 38.316 39.000 -0.394 0.000 1.440 231 F HN 0.222 nan 8.300 nan 0.000 0.526 232 G N 2.644 111.386 108.800 -0.096 0.000 2.493 232 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.602 232 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.602 232 G C -2.621 172.246 174.900 -0.055 0.000 1.372 232 G CA -0.912 44.124 45.100 -0.106 0.000 0.906 232 G HN 0.321 nan 8.290 nan 0.000 0.517 233 P HA 0.216 nan 4.420 nan 0.000 0.272 233 P C 0.441 177.720 177.300 -0.035 0.000 1.223 233 P CA 0.339 63.447 63.100 0.013 0.000 0.784 233 P CB 0.179 31.866 31.700 -0.021 0.000 0.923 234 Y N 0.781 121.061 120.300 -0.034 0.000 2.497 234 Y HA -0.139 4.406 4.550 -0.008 0.000 0.292 234 Y C 1.532 177.432 175.900 0.001 0.000 1.137 234 Y CA 1.193 59.251 58.100 -0.070 0.000 1.285 234 Y CB -0.819 37.765 38.460 0.206 0.000 0.991 234 Y HN 0.239 nan 8.280 nan 0.000 0.556 235 E N 0.974 120.733 120.200 -0.735 0.000 2.051 235 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 235 E C 1.654 178.075 176.600 -0.298 0.000 0.991 235 E CA 2.375 58.387 56.400 -0.647 0.000 0.799 235 E CB -0.305 29.130 29.700 -0.442 0.000 0.748 235 E HN 0.596 nan 8.360 nan 0.000 0.449 236 T N -2.009 112.417 114.554 -0.213 0.000 3.269 236 T HA 0.291 4.636 4.350 -0.008 0.000 0.269 236 T C 1.289 175.906 174.700 -0.140 0.000 0.993 236 T CA -0.373 61.638 62.100 -0.148 0.000 0.909 236 T CB -0.257 68.530 68.868 -0.135 0.000 1.115 236 T HN 0.072 nan 8.240 nan 0.000 0.543 237 I N 0.683 121.167 120.570 -0.143 0.000 2.226 237 I HA -0.126 4.039 4.170 -0.008 0.000 0.245 237 I C 1.978 178.007 176.117 -0.146 0.000 1.100 237 I CA 1.258 62.461 61.300 -0.161 0.000 1.374 237 I CB 0.009 37.854 38.000 -0.259 0.000 1.057 237 I HN 0.239 nan 8.210 nan 0.000 0.413 238 M N 0.035 119.583 119.600 -0.088 0.000 2.374 238 M HA -0.133 4.342 4.480 -0.008 0.000 0.264 238 M C 2.140 178.401 176.300 -0.065 0.000 1.067 238 M CA 1.449 56.705 55.300 -0.073 0.000 1.103 238 M CB -0.912 31.677 32.600 -0.018 0.000 1.402 238 M HN 0.323 nan 8.290 nan 0.000 0.444 239 L N -0.882 120.310 121.223 -0.052 0.000 2.179 239 L HA -0.163 4.172 4.340 -0.008 0.000 0.208 239 L C 2.255 179.144 176.870 0.032 0.000 1.096 239 L CA 0.891 55.724 54.840 -0.011 0.000 0.779 239 L CB -0.439 41.609 42.059 -0.018 0.000 0.922 239 L HN 0.292 nan 8.230 nan 0.000 0.443 240 K N 0.157 120.557 120.400 0.001 0.000 2.186 240 K HA 0.029 4.344 4.320 -0.008 0.000 0.202 240 K C 2.058 178.774 176.600 0.193 0.000 1.052 240 K CA 0.771 57.155 56.287 0.162 0.000 0.965 240 K CB 0.147 32.721 32.500 0.123 0.000 0.746 240 K HN 0.219 nan 8.250 nan 0.000 0.457 241 I N 1.197 121.664 120.570 -0.172 0.000 2.315 241 I HA -0.248 3.917 4.170 -0.008 0.000 0.248 241 I C 2.429 178.455 176.117 -0.152 0.000 1.117 241 I CA 1.004 62.022 61.300 -0.472 0.000 1.404 241 I CB -0.245 37.382 38.000 -0.622 0.000 1.071 241 I HN 0.111 nan 8.210 nan 0.000 0.419 242 A N -0.487 122.299 122.820 -0.055 0.000 1.929 242 A HA -0.184 4.131 4.320 -0.008 0.000 0.216 242 A C 2.461 180.084 177.584 0.065 0.000 1.176 242 A CA 1.852 53.886 52.037 -0.005 0.000 0.628 242 A CB -0.621 18.384 19.000 0.008 0.000 0.816 242 A HN 0.376 nan 8.150 nan 0.000 0.444 243 S N -0.724 115.076 115.700 0.167 0.000 2.356 243 S HA -0.087 4.378 4.470 -0.008 0.000 0.223 243 S C 1.937 176.691 174.600 0.256 0.000 1.032 243 S CA 1.388 59.760 58.200 0.287 0.000 1.005 243 S CB -0.329 63.170 63.200 0.497 0.000 0.867 243 S HN 0.454 nan 8.310 nan 0.000 0.449 244 L N 0.540 121.854 121.223 0.152 0.000 2.068 244 L HA 0.102 4.437 4.340 -0.008 0.000 0.204 244 L C 2.263 179.034 176.870 -0.166 0.000 1.076 244 L CA 1.341 56.086 54.840 -0.158 0.000 0.753 244 L CB -1.035 40.733 42.059 -0.485 0.000 0.910 244 L HN 0.350 nan 8.230 nan 0.000 0.439 245 L N -0.044 121.112 121.223 -0.113 0.000 2.081 245 L HA -0.254 4.081 4.340 -0.008 0.000 0.212 245 L C 2.499 179.253 176.870 -0.193 0.000 1.080 245 L CA 1.448 56.188 54.840 -0.167 0.000 0.754 245 L CB -0.902 41.097 42.059 -0.101 0.000 0.893 245 L HN 0.247 nan 8.230 nan 0.000 0.433 246 L N -0.662 120.501 121.223 -0.099 0.000 1.970 246 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 246 L C 2.361 179.168 176.870 -0.105 0.000 1.071 246 L CA 1.846 56.641 54.840 -0.075 0.000 0.751 246 L CB -0.442 41.617 42.059 0.000 0.000 0.889 246 L HN 0.187 nan 8.230 nan 0.000 0.432 247 I N -1.143 119.383 120.570 -0.072 0.000 2.248 247 I HA -0.352 3.813 4.170 -0.008 0.000 0.248 247 I C 2.671 178.684 176.117 -0.174 0.000 1.107 247 I CA 1.650 62.899 61.300 -0.085 0.000 1.373 247 I CB -0.474 37.497 38.000 -0.047 0.000 1.055 247 I HN 0.373 nan 8.210 nan 0.000 0.418 248 S N 0.675 116.123 115.700 -0.420 0.000 2.387 248 S HA -0.116 4.349 4.470 -0.008 0.000 0.226 248 S C 1.819 176.075 174.600 -0.574 0.000 1.026 248 S CA 1.235 58.931 58.200 -0.840 0.000 0.972 248 S CB -0.219 62.253 63.200 -1.215 0.000 0.814 248 S HN 0.414 nan 8.310 nan 0.000 0.477 249 N N 2.538 120.958 118.700 -0.466 0.000 2.244 249 N HA 0.020 4.756 4.740 -0.008 0.000 0.183 249 N C 0.133 175.586 175.510 -0.096 0.000 1.016 249 N CA 0.761 53.551 53.050 -0.434 0.000 0.866 249 N CB -0.443 37.868 38.487 -0.293 0.000 0.980 249 N HN 0.465 nan 8.380 nan 0.000 0.430 250 N N 0.564 119.211 118.700 -0.089 0.000 2.558 250 N HA 0.129 4.864 4.740 -0.008 0.000 0.281 250 N C -0.265 175.231 175.510 -0.024 0.000 1.219 250 N CA 0.144 53.168 53.050 -0.044 0.000 0.942 250 N CB 0.748 39.211 38.487 -0.041 0.000 1.241 250 N HN 0.162 nan 8.380 nan 0.000 0.511 251 K N -0.930 119.486 120.400 0.028 0.000 3.066 251 K HA 0.188 4.503 4.320 -0.008 0.000 0.168 251 K C 0.339 177.062 176.600 0.206 0.000 1.076 251 K CA 0.084 56.437 56.287 0.110 0.000 1.082 251 K CB 0.514 33.142 32.500 0.213 0.000 0.700 251 K HN 0.155 nan 8.250 nan 0.000 0.403 252 G N 1.248 110.134 108.800 0.143 0.000 2.141 252 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.242 252 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.242 252 G C -0.131 174.893 174.900 0.207 0.000 0.982 252 G CA 0.164 45.351 45.100 0.144 0.000 0.662 252 G HN 0.633 nan 8.290 nan 0.000 0.527 253 H N -1.682 117.319 119.070 -0.115 0.000 2.677 253 H HA -0.202 4.349 4.556 -0.008 0.000 0.321 253 H C 1.654 176.871 175.328 -0.185 0.000 1.171 253 H CA 0.834 56.744 56.048 -0.230 0.000 1.139 253 H CB -1.380 28.304 29.762 -0.129 0.000 1.515 253 H HN 0.926 nan 8.280 nan 0.000 0.423 254 W N -0.188 121.103 121.300 -0.014 0.000 2.467 254 W HA 0.107 4.762 4.660 -0.009 0.000 0.275 254 W C 0.832 177.309 176.519 -0.070 0.000 1.239 254 W CA -0.073 57.251 57.345 -0.036 0.000 1.266 254 W CB -0.147 29.275 29.460 -0.063 0.000 1.112 254 W HN 0.197 nan 8.180 nan 0.000 0.576 255 L N 3.585 124.418 121.223 -0.651 0.000 2.369 255 L HA 0.243 4.578 4.340 -0.008 0.000 0.279 255 L C -0.141 176.471 176.870 -0.430 0.000 1.108 255 L CA 1.160 55.625 54.840 -0.625 0.000 0.852 255 L CB 0.810 42.143 42.059 -1.210 0.000 1.169 255 L HN -0.145 nan 8.230 nan 0.000 0.452 256 T N 3.411 117.810 114.554 -0.259 0.000 2.885 256 T HA 0.448 4.793 4.350 -0.008 0.000 0.285 256 T C 0.337 174.903 174.700 -0.224 0.000 1.019 256 T CA -0.388 61.610 62.100 -0.169 0.000 1.010 256 T CB 0.952 69.819 68.868 -0.001 0.000 1.022 256 T HN 0.427 nan 8.240 nan 0.000 0.466 257 F N 1.333 121.362 119.950 0.132 0.000 2.678 257 F HA 0.289 4.810 4.527 -0.009 0.000 0.305 257 F C 0.965 176.845 175.800 0.134 0.000 1.090 257 F CA -0.709 57.398 58.000 0.177 0.000 1.272 257 F CB 0.213 39.318 39.000 0.174 0.000 1.060 257 F HN 0.613 nan 8.300 nan 0.000 0.576 258 D N 1.112 121.643 120.400 0.219 0.000 2.414 258 D HA 0.054 4.689 4.640 -0.008 0.000 0.242 258 D C -1.806 174.545 176.300 0.085 0.000 1.129 258 D CA -1.439 52.640 54.000 0.131 0.000 0.885 258 D CB 1.223 42.064 40.800 0.068 0.000 1.198 258 D HN -0.113 nan 8.370 nan 0.000 0.437 259 P HA -0.174 nan 4.420 nan 0.000 0.216 259 P C 0.734 178.012 177.300 -0.037 0.000 1.153 259 P CA 1.163 64.292 63.100 0.048 0.000 0.858 259 P CB 0.135 31.867 31.700 0.052 0.000 0.789 260 Q N -1.233 118.529 119.800 -0.065 0.000 2.373 260 Q HA 0.223 4.558 4.340 -0.008 0.000 0.206 260 Q C 1.692 177.544 176.000 -0.247 0.000 0.942 260 Q CA 0.206 55.933 55.803 -0.127 0.000 0.953 260 Q CB -1.192 27.496 28.738 -0.082 0.000 1.022 260 Q HN 0.087 nan 8.270 nan 0.000 0.502 261 A N 0.244 122.876 122.820 -0.314 0.000 1.958 261 A HA -0.308 4.007 4.320 -0.008 0.000 0.221 261 A C 1.957 178.946 177.584 -0.991 0.000 1.178 261 A CA 1.953 53.678 52.037 -0.520 0.000 0.642 261 A CB -0.384 18.342 19.000 -0.456 0.000 0.816 261 A HN 0.562 nan 8.150 nan 0.000 0.453 262 E N -0.665 118.869 120.200 -1.110 0.000 2.107 262 E HA -0.163 4.182 4.350 -0.008 0.000 0.191 262 E C 1.800 178.110 176.600 -0.484 0.000 0.982 262 E CA 0.966 56.740 56.400 -1.044 0.000 0.809 262 E CB 0.009 29.406 29.700 -0.505 0.000 0.756 262 E HN 0.373 nan 8.360 nan 0.000 0.459 263 K N 0.667 120.875 120.400 -0.320 0.000 2.148 263 K HA -0.063 4.252 4.320 -0.008 0.000 0.204 263 K C 1.363 177.867 176.600 -0.161 0.000 1.050 263 K CA 0.775 56.954 56.287 -0.180 0.000 0.942 263 K CB -0.157 32.269 32.500 -0.124 0.000 0.724 263 K HN 0.223 nan 8.250 nan 0.000 0.446 264 N N 0.683 119.263 118.700 -0.200 0.000 2.398 264 N HA 0.004 4.739 4.740 -0.008 0.000 0.188 264 N C 1.405 176.838 175.510 -0.129 0.000 1.122 264 N CA 0.427 53.396 53.050 -0.136 0.000 0.866 264 N CB 0.239 38.656 38.487 -0.116 0.000 0.970 264 N HN 0.084 nan 8.380 nan 0.000 0.462 265 A N 2.176 124.876 122.820 -0.200 0.000 1.929 265 A HA -0.110 4.205 4.320 -0.008 0.000 0.216 265 A C 1.332 178.910 177.584 -0.011 0.000 1.176 265 A CA 0.747 52.723 52.037 -0.102 0.000 0.628 265 A CB -0.415 18.486 19.000 -0.165 0.000 0.816 265 A HN 0.391 nan 8.150 nan 0.000 0.444 266 N N 0.052 118.734 118.700 -0.030 0.000 2.843 266 N HA 0.038 4.773 4.740 -0.008 0.000 0.284 266 N C -0.205 175.298 175.510 -0.011 0.000 1.274 266 N CA -0.084 52.962 53.050 -0.007 0.000 1.045 266 N CB -0.075 38.407 38.487 -0.007 0.000 1.370 266 N HN 0.367 nan 8.380 nan 0.000 0.525 267 N N 0.481 119.176 118.700 -0.010 0.000 2.460 267 N HA 0.045 4.780 4.740 -0.008 0.000 0.193 267 N C -0.428 175.082 175.510 0.000 0.000 1.080 267 N CA 0.472 53.517 53.050 -0.008 0.000 0.869 267 N CB 0.776 39.255 38.487 -0.013 0.000 1.201 267 N HN 0.458 nan 8.380 nan 0.000 0.457 268 Q N 0.691 120.495 119.800 0.005 0.000 2.274 268 Q HA 0.292 4.627 4.340 -0.008 0.000 0.268 268 Q C 0.487 176.490 176.000 0.005 0.000 1.015 268 Q CA -0.649 55.158 55.803 0.007 0.000 0.775 268 Q CB 2.257 31.002 28.738 0.012 0.000 1.256 268 Q HN 0.075 nan 8.270 nan 0.000 0.442 269 R N 0.574 121.074 120.500 0.001 0.000 2.115 269 R HA -0.003 4.332 4.340 -0.008 0.000 0.226 269 R C -0.640 175.649 176.300 -0.019 0.000 1.100 269 R CA 1.082 57.177 56.100 -0.008 0.000 0.980 269 R CB -0.046 30.251 30.300 -0.005 0.000 0.875 269 R HN 0.469 nan 8.270 nan 0.000 0.445 270 D N 1.658 122.054 120.400 -0.006 0.000 2.485 270 D HA 0.297 4.932 4.640 -0.008 0.000 0.229 270 D C -0.835 175.468 176.300 0.005 0.000 1.101 270 D CA 0.094 54.093 54.000 -0.002 0.000 0.906 270 D CB 0.987 41.798 40.800 0.018 0.000 1.019 270 D HN 0.415 nan 8.370 nan 0.000 0.516 271 S N 0.680 116.370 115.700 -0.017 0.000 2.701 271 S HA 0.405 4.870 4.470 -0.008 0.000 0.267 271 S C -1.434 173.144 174.600 -0.037 0.000 1.034 271 S CA -0.986 57.215 58.200 0.002 0.000 0.867 271 S CB 0.384 63.598 63.200 0.024 0.000 1.123 271 S HN 0.171 nan 8.310 nan 0.000 0.470 272 I N 1.880 122.445 120.570 -0.009 0.000 2.603 272 I HA 0.781 4.946 4.170 -0.008 0.000 0.300 272 I C -0.294 175.868 176.117 0.075 0.000 1.017 272 I CA -0.511 60.757 61.300 -0.053 0.000 1.098 272 I CB 2.153 40.071 38.000 -0.138 0.000 1.279 272 I HN 0.998 nan 8.210 nan 0.000 0.437 273 S N 2.918 118.670 115.700 0.086 0.000 2.542 273 S HA 0.791 5.256 4.470 -0.008 0.000 0.276 273 S C -0.929 173.827 174.600 0.260 0.000 1.148 273 S CA -0.705 57.656 58.200 0.270 0.000 0.886 273 S CB 1.717 65.086 63.200 0.281 0.000 1.109 273 S HN 0.953 nan 8.310 nan 0.000 0.458 274 G N 1.212 110.278 108.800 0.443 0.000 2.563 274 G HA2 0.837 4.792 3.960 -0.008 0.000 0.302 274 G HA3 0.837 4.792 3.960 -0.008 0.000 0.302 274 G C -1.358 173.652 174.900 0.183 0.000 1.301 274 G CA -0.762 44.468 45.100 0.217 0.000 0.965 274 G HN 1.614 nan 8.290 nan 0.000 0.480 275 W N 0.694 121.881 121.300 -0.188 0.000 3.161 275 W HA 0.703 5.359 4.660 -0.007 0.000 0.314 275 W C -2.240 174.105 176.519 -0.291 0.000 1.245 275 W CA -2.081 55.127 57.345 -0.227 0.000 1.191 275 W CB 0.630 30.038 29.460 -0.086 0.000 1.392 275 W HN 0.392 nan 8.180 nan 0.000 0.568 276 F N 2.790 122.818 119.950 0.130 0.000 2.396 276 F HA 0.238 4.760 4.527 -0.009 0.000 0.343 276 F C 1.044 176.966 175.800 0.202 0.000 1.104 276 F CA 0.315 58.346 58.000 0.051 0.000 1.161 276 F CB 0.637 39.681 39.000 0.074 0.000 1.146 276 F HN 0.381 nan 8.300 nan 0.000 0.522 277 D N 1.868 122.414 120.400 0.244 0.000 2.488 277 D HA -0.041 4.594 4.640 -0.008 0.000 0.238 277 D C 0.933 177.395 176.300 0.270 0.000 1.138 277 D CA 0.325 54.478 54.000 0.254 0.000 0.873 277 D CB 0.985 41.860 40.800 0.126 0.000 1.183 277 D HN 0.490 nan 8.370 nan 0.000 0.458 278 Q N 1.881 121.828 119.800 0.246 0.000 2.230 278 Q HA -0.006 4.329 4.340 -0.008 0.000 0.202 278 Q C 0.738 176.832 176.000 0.157 0.000 0.963 278 Q CA 1.352 57.271 55.803 0.194 0.000 0.866 278 Q CB 0.128 28.955 28.738 0.149 0.000 0.931 278 Q HN 0.495 nan 8.270 nan 0.000 0.452 279 N N -0.598 118.189 118.700 0.146 0.000 2.325 279 N HA 0.059 4.794 4.740 -0.008 0.000 0.182 279 N C -0.542 175.054 175.510 0.144 0.000 1.088 279 N CA 0.209 53.331 53.050 0.121 0.000 0.879 279 N CB 0.666 39.213 38.487 0.099 0.000 0.983 279 N HN 0.087 nan 8.380 nan 0.000 0.471 280 E N -0.138 120.163 120.200 0.168 0.000 3.626 280 E HA 0.206 4.551 4.350 -0.008 0.000 0.245 280 E C -2.196 174.515 176.600 0.184 0.000 1.236 280 E CA -1.795 54.717 56.400 0.186 0.000 1.072 280 E CB 0.729 30.550 29.700 0.201 0.000 1.309 280 E HN -0.017 nan 8.360 nan 0.000 0.400 281 P HA -0.195 nan 4.420 nan 0.000 0.221 281 P C 0.647 177.951 177.300 0.006 0.000 1.141 281 P CA 1.032 64.204 63.100 0.121 0.000 0.794 281 P CB 0.059 31.845 31.700 0.143 0.000 0.764 282 N N -1.720 117.009 118.700 0.048 0.000 2.322 282 N HA -0.022 4.713 4.740 -0.008 0.000 0.194 282 N C -0.466 175.164 175.510 0.199 0.000 1.126 282 N CA -0.073 52.997 53.050 0.034 0.000 0.845 282 N CB -0.819 37.654 38.487 -0.024 0.000 0.976 282 N HN 0.080 nan 8.380 nan 0.000 0.475 283 C N 1.578 120.972 119.300 0.156 0.000 2.281 283 C HA 0.622 5.077 4.460 -0.008 0.000 0.323 283 C C -0.201 174.690 174.990 -0.165 0.000 1.270 283 C CA -1.229 57.656 59.018 -0.222 0.000 1.559 283 C CB -0.934 26.502 27.740 -0.507 0.000 2.239 283 C HN 0.416 nan 8.230 nan 0.000 0.488 284 L N 7.844 128.837 121.223 -0.383 0.000 2.275 284 L HA 0.651 4.986 4.340 -0.008 0.000 0.288 284 L C -0.473 175.985 176.870 -0.686 0.000 1.046 284 L CA 0.129 54.521 54.840 -0.746 0.000 0.805 284 L CB 0.748 42.344 42.059 -0.771 0.000 1.193 284 L HN 0.660 nan 8.230 nan 0.000 0.426 285 I N 6.384 126.453 120.570 -0.835 0.000 2.312 285 I HA 0.263 4.428 4.170 -0.008 0.000 0.290 285 I C -0.505 175.092 176.117 -0.866 0.000 1.008 285 I CA -0.286 60.482 61.300 -0.886 0.000 1.226 285 I CB 1.189 38.489 38.000 -1.167 0.000 1.371 285 I HN 0.461 nan 8.210 nan 0.000 0.468 286 L N 7.448 128.325 121.223 -0.577 0.000 2.262 286 L HA 0.369 4.704 4.340 -0.008 0.000 0.288 286 L C 0.032 176.674 176.870 -0.381 0.000 1.035 286 L CA -0.512 54.059 54.840 -0.449 0.000 0.820 286 L CB 1.035 42.886 42.059 -0.347 0.000 1.204 286 L HN 0.580 nan 8.230 nan 0.000 0.424 287 K N 3.610 123.818 120.400 -0.320 0.000 2.262 287 K HA 0.358 4.673 4.320 -0.008 0.000 0.282 287 K C -0.213 176.257 176.600 -0.217 0.000 1.066 287 K CA -0.324 55.845 56.287 -0.196 0.000 0.901 287 K CB 0.996 33.492 32.500 -0.006 0.000 1.089 287 K HN 0.658 nan 8.250 nan 0.000 0.476 288 T N 0.775 115.158 114.554 -0.285 0.000 2.905 288 T HA 0.405 4.750 4.350 -0.008 0.000 0.283 288 T C -2.125 172.336 174.700 -0.399 0.000 1.031 288 T CA -1.874 59.939 62.100 -0.477 0.000 1.002 288 T CB 1.508 69.923 68.868 -0.756 0.000 1.200 288 T HN 0.250 nan 8.240 nan 0.000 0.560 289 P HA 0.054 nan 4.420 nan 0.000 0.220 289 P C 1.137 178.344 177.300 -0.156 0.000 1.148 289 P CA 0.938 63.894 63.100 -0.240 0.000 0.803 289 P CB -0.093 31.517 31.700 -0.149 0.000 0.782 290 T N -2.187 112.247 114.554 -0.201 0.000 3.081 290 T HA 0.427 4.772 4.350 -0.008 0.000 0.250 290 T C 0.863 175.515 174.700 -0.080 0.000 1.100 290 T CA 0.630 62.686 62.100 -0.073 0.000 1.038 290 T CB 0.038 68.913 68.868 0.012 0.000 0.962 290 T HN 0.283 nan 8.240 nan 0.000 0.516 291 G N 1.581 110.304 108.800 -0.129 0.000 2.369 291 G HA2 0.264 4.219 3.960 -0.008 0.000 0.295 291 G HA3 0.264 4.219 3.960 -0.008 0.000 0.295 291 G C -1.517 173.303 174.900 -0.134 0.000 1.298 291 G CA -0.742 44.299 45.100 -0.099 0.000 0.940 291 G HN 0.471 nan 8.290 nan 0.000 0.536 292 I N -1.869 118.631 120.570 -0.117 0.000 2.488 292 I HA 0.917 5.082 4.170 -0.008 0.000 0.299 292 I C 0.225 176.244 176.117 -0.164 0.000 0.984 292 I CA -1.097 60.102 61.300 -0.167 0.000 1.250 292 I CB 1.585 39.483 38.000 -0.170 0.000 1.389 292 I HN 0.621 nan 8.210 nan 0.000 0.488 293 R N 3.753 124.125 120.500 -0.213 0.000 2.832 293 R HA 0.641 4.976 4.340 -0.008 0.000 0.271 293 R C -1.045 175.075 176.300 -0.299 0.000 0.996 293 R CA -1.148 54.842 56.100 -0.185 0.000 0.977 293 R CB 2.085 32.309 30.300 -0.126 0.000 1.168 293 R HN 0.597 nan 8.270 nan 0.000 0.482 294 K N 1.997 122.211 120.400 -0.310 0.000 2.463 294 K HA 0.441 4.756 4.320 -0.008 0.000 0.255 294 K C -1.134 175.123 176.600 -0.572 0.000 0.942 294 K CA -0.594 55.355 56.287 -0.563 0.000 0.814 294 K CB 1.725 33.805 32.500 -0.700 0.000 1.122 294 K HN 0.306 nan 8.250 nan 0.000 0.425 295 I N 1.903 122.092 120.570 -0.634 0.000 2.465 295 I HA 0.399 4.564 4.170 -0.008 0.000 0.291 295 I C -0.630 175.268 176.117 -0.364 0.000 1.014 295 I CA -0.551 60.473 61.300 -0.461 0.000 1.093 295 I CB 1.165 38.827 38.000 -0.564 0.000 1.267 295 I HN 0.368 nan 8.210 nan 0.000 0.431 296 W N 4.601 125.821 121.300 -0.134 0.000 2.551 296 W HA 0.386 5.041 4.660 -0.008 0.000 0.330 296 W C -0.081 176.394 176.519 -0.074 0.000 1.063 296 W CA -0.554 56.758 57.345 -0.055 0.000 1.222 296 W CB 1.824 31.247 29.460 -0.062 0.000 1.349 296 W HN 0.504 nan 8.180 nan 0.000 0.536 297 N N 2.530 121.367 118.700 0.228 0.000 2.430 297 N HA 0.141 4.876 4.740 -0.008 0.000 0.292 297 N C -0.744 174.815 175.510 0.082 0.000 1.051 297 N CA -0.275 52.864 53.050 0.148 0.000 0.917 297 N CB 1.011 39.600 38.487 0.169 0.000 1.164 297 N HN 0.148 nan 8.380 nan 0.000 0.484 298 K N 4.355 124.799 120.400 0.073 0.000 2.257 298 K HA 0.247 4.562 4.320 -0.008 0.000 0.270 298 K C -1.895 174.695 176.600 -0.017 0.000 1.098 298 K CA -1.713 54.581 56.287 0.011 0.000 0.943 298 K CB 1.463 33.984 32.500 0.035 0.000 1.316 298 K HN 0.486 nan 8.250 nan 0.000 0.447 299 P HA -0.101 nan 4.420 nan 0.000 0.222 299 P C 0.711 178.042 177.300 0.050 0.000 1.142 299 P CA 0.979 64.034 63.100 -0.075 0.000 0.788 299 P CB 0.255 31.762 31.700 -0.322 0.000 0.767 300 L N -2.248 119.001 121.223 0.043 0.000 2.585 300 L HA 0.186 4.521 4.340 -0.008 0.000 0.226 300 L C 0.939 177.832 176.870 0.038 0.000 1.113 300 L CA -0.079 54.803 54.840 0.071 0.000 0.876 300 L CB 0.004 42.108 42.059 0.076 0.000 1.072 300 L HN -0.101 nan 8.230 nan 0.000 0.468 301 I N 0.562 121.147 120.570 0.026 0.000 2.321 301 I HA 0.121 4.286 4.170 -0.008 0.000 0.291 301 I C 0.431 176.545 176.117 -0.004 0.000 0.998 301 I CA -0.482 60.837 61.300 0.031 0.000 1.227 301 I CB 1.205 39.248 38.000 0.071 0.000 1.368 301 I HN 0.096 nan 8.210 nan 0.000 0.466 302 E N 4.252 124.442 120.200 -0.016 0.000 2.438 302 E HA 0.002 4.347 4.350 -0.008 0.000 0.261 302 E C 0.863 177.414 176.600 -0.081 0.000 1.103 302 E CA -0.108 56.253 56.400 -0.066 0.000 0.959 302 E CB 0.737 30.410 29.700 -0.045 0.000 0.958 302 E HN 0.759 nan 8.360 nan 0.000 0.447 303 A N 2.258 124.963 122.820 -0.191 0.000 2.272 303 A HA -0.115 4.201 4.320 -0.008 0.000 0.213 303 A C 1.495 179.150 177.584 0.117 0.000 1.183 303 A CA 1.375 53.271 52.037 -0.235 0.000 0.719 303 A CB -0.291 18.592 19.000 -0.194 0.000 0.771 303 A HN 0.430 nan 8.150 nan 0.000 0.484 304 T N -0.783 113.827 114.554 0.093 0.000 3.316 304 T HA 0.485 4.830 4.350 -0.008 0.000 0.253 304 T C 0.191 174.953 174.700 0.103 0.000 0.995 304 T CA 0.435 62.598 62.100 0.105 0.000 1.031 304 T CB -0.719 68.178 68.868 0.049 0.000 1.125 304 T HN 0.784 nan 8.240 nan 0.000 0.539 305 G N 1.900 110.796 108.800 0.161 0.000 4.314 305 G HA2 0.240 4.195 3.960 -0.008 0.000 0.249 305 G HA3 0.240 4.195 3.960 -0.008 0.000 0.249 305 G C -0.398 174.550 174.900 0.081 0.000 3.443 305 G CA -0.718 44.439 45.100 0.096 0.000 0.602 305 G HN 0.288 nan 8.290 nan 0.000 0.241 306 Q N -0.098 119.717 119.800 0.025 0.000 2.443 306 Q HA -0.260 4.075 4.340 -0.008 0.000 0.362 306 Q C 0.193 176.175 176.000 -0.029 0.000 1.423 306 Q CA 1.385 57.150 55.803 -0.064 0.000 1.037 306 Q CB -1.911 26.792 28.738 -0.058 0.000 1.208 306 Q HN 1.301 nan 8.270 nan 0.000 0.334 307 Y N -1.681 118.580 120.300 -0.066 0.000 2.571 307 Y HA 0.590 5.135 4.550 -0.008 0.000 0.275 307 Y C 0.082 175.899 175.900 -0.138 0.000 1.179 307 Y CA -0.601 57.448 58.100 -0.085 0.000 1.242 307 Y CB 0.588 39.005 38.460 -0.071 0.000 1.126 307 Y HN 0.239 nan 8.280 nan 0.000 0.524 308 L N 2.078 123.105 121.223 -0.327 0.000 2.354 308 L HA 0.653 4.988 4.340 -0.008 0.000 0.264 308 L C -0.727 176.103 176.870 -0.068 0.000 1.008 308 L CA -1.234 53.423 54.840 -0.305 0.000 0.819 308 L CB 2.592 44.267 42.059 -0.640 0.000 1.339 308 L HN 0.293 nan 8.230 nan 0.000 0.420 309 M N 2.345 121.952 119.600 0.011 0.000 2.365 309 M HA 0.304 4.779 4.480 -0.008 0.000 0.287 309 M C -2.053 174.381 176.300 0.223 0.000 1.154 309 M CA -0.538 54.830 55.300 0.114 0.000 0.941 309 M CB 2.503 35.127 32.600 0.040 0.000 1.704 309 M HN 0.704 nan 8.290 nan 0.000 0.479 310 D N 2.294 122.851 120.400 0.261 0.000 2.549 310 D HA 0.255 4.890 4.640 -0.008 0.000 0.270 310 D C 0.147 176.648 176.300 0.334 0.000 1.181 310 D CA -0.285 53.876 54.000 0.267 0.000 1.070 310 D CB 0.456 41.416 40.800 0.266 0.000 1.154 310 D HN 0.720 nan 8.370 nan 0.000 0.602 311 E N -1.055 119.337 120.200 0.321 0.000 2.472 311 E HA -0.107 4.238 4.350 -0.008 0.000 0.200 311 E C 0.354 177.041 176.600 0.145 0.000 1.046 311 E CA 0.660 57.238 56.400 0.296 0.000 0.871 311 E CB -0.410 29.420 29.700 0.216 0.000 0.806 311 E HN 0.366 nan 8.360 nan 0.000 0.533 312 N N -0.573 118.202 118.700 0.125 0.000 2.230 312 N HA 0.094 4.829 4.740 -0.008 0.000 0.202 312 N C 0.668 176.199 175.510 0.034 0.000 1.119 312 N CA 0.493 53.584 53.050 0.069 0.000 0.851 312 N CB 1.276 39.806 38.487 0.072 0.000 0.990 312 N HN 0.211 nan 8.380 nan 0.000 0.497 313 G N 0.352 109.172 108.800 0.034 0.000 2.189 313 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.267 313 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.267 313 G C -0.091 174.784 174.900 -0.042 0.000 0.975 313 G CA 0.018 45.106 45.100 -0.021 0.000 0.644 313 G HN 0.406 nan 8.290 nan 0.000 0.537 314 E N 0.742 120.926 120.200 -0.026 0.000 2.338 314 E HA 0.357 4.702 4.350 -0.008 0.000 0.272 314 E C 0.425 176.853 176.600 -0.287 0.000 1.029 314 E CA -0.032 56.266 56.400 -0.171 0.000 0.872 314 E CB 0.571 30.156 29.700 -0.192 0.000 1.015 314 E HN 0.341 nan 8.360 nan 0.000 0.417 315 K N 2.560 122.715 120.400 -0.409 0.000 2.110 315 K HA 0.385 4.700 4.320 -0.008 0.000 0.263 315 K C -0.984 175.234 176.600 -0.637 0.000 0.975 315 K CA -0.468 55.606 56.287 -0.355 0.000 0.895 315 K CB 0.989 33.363 32.500 -0.210 0.000 1.060 315 K HN 0.384 nan 8.250 nan 0.000 0.448 316 Y N -0.029 120.173 120.300 -0.163 0.000 2.545 316 Y HA 0.091 4.638 4.550 -0.005 0.000 0.348 316 Y C 0.452 176.181 175.900 -0.285 0.000 1.002 316 Y CA -0.801 57.187 58.100 -0.187 0.000 1.039 316 Y CB 1.756 40.109 38.460 -0.178 0.000 1.271 316 Y HN 0.610 nan 8.280 nan 0.000 0.467 317 D N 0.402 120.766 120.400 -0.061 0.000 2.123 317 D HA -0.011 4.624 4.640 -0.008 0.000 0.200 317 D C 0.187 176.317 176.300 -0.282 0.000 0.976 317 D CA 1.706 55.638 54.000 -0.113 0.000 0.831 317 D CB 0.210 41.002 40.800 -0.013 0.000 0.974 317 D HN 0.438 nan 8.370 nan 0.000 0.469 318 S N -2.563 112.977 115.700 -0.268 0.000 2.661 318 S HA 0.207 4.672 4.470 -0.008 0.000 0.268 318 S C -0.469 174.030 174.600 -0.167 0.000 1.162 318 S CA -1.069 56.931 58.200 -0.332 0.000 0.817 318 S CB -0.252 63.003 63.200 0.092 0.000 1.141 318 S HN 0.141 nan 8.310 nan 0.000 0.477 319 W N 1.173 122.542 121.300 0.115 0.000 2.374 319 W HA -0.022 4.634 4.660 -0.006 0.000 0.288 319 W C 1.831 178.544 176.519 0.324 0.000 1.218 319 W CA 1.324 58.809 57.345 0.232 0.000 1.245 319 W CB -0.292 29.400 29.460 0.387 0.000 1.126 319 W HN 0.718 nan 8.180 nan 0.000 0.545 320 D N 0.257 120.935 120.400 0.464 0.000 2.097 320 D HA -0.187 4.448 4.640 -0.008 0.000 0.195 320 D C 1.891 178.337 176.300 0.244 0.000 0.989 320 D CA 1.416 55.622 54.000 0.343 0.000 0.827 320 D CB -0.295 40.649 40.800 0.240 0.000 0.966 320 D HN 0.045 nan 8.370 nan 0.000 0.456 321 K N 0.622 121.124 120.400 0.169 0.000 2.057 321 K HA -0.190 4.125 4.320 -0.008 0.000 0.207 321 K C 2.089 178.732 176.600 0.073 0.000 1.049 321 K CA 0.953 57.316 56.287 0.127 0.000 0.931 321 K CB -0.749 31.829 32.500 0.131 0.000 0.714 321 K HN 0.212 nan 8.250 nan 0.000 0.440 322 Y N -0.601 119.584 120.300 -0.192 0.000 2.163 322 Y HA -0.143 4.401 4.550 -0.009 0.000 0.288 322 Y C 1.434 177.072 175.900 -0.436 0.000 1.136 322 Y CA 1.730 59.419 58.100 -0.685 0.000 1.147 322 Y CB -0.235 37.621 38.460 -1.006 0.000 0.987 322 Y HN 0.025 nan 8.280 nan 0.000 0.509 323 F N 0.870 120.737 119.950 -0.139 0.000 2.604 323 F HA -0.055 4.468 4.527 -0.007 0.000 0.298 323 F C 2.145 177.847 175.800 -0.164 0.000 1.131 323 F CA 1.185 59.084 58.000 -0.167 0.000 1.457 323 F CB -0.256 38.792 39.000 0.080 0.000 1.095 323 F HN 0.208 nan 8.300 nan 0.000 0.574 324 E N -0.712 119.497 120.200 0.014 0.000 2.086 324 E HA -0.093 4.252 4.350 -0.008 0.000 0.190 324 E C 2.194 178.760 176.600 -0.056 0.000 0.975 324 E CA 0.659 57.066 56.400 0.011 0.000 0.813 324 E CB 0.037 29.764 29.700 0.045 0.000 0.768 324 E HN 0.232 nan 8.360 nan 0.000 0.457 325 M N 0.400 119.932 119.600 -0.112 0.000 2.319 325 M HA -0.014 4.461 4.480 -0.008 0.000 0.265 325 M C 0.473 176.662 176.300 -0.185 0.000 1.068 325 M CA 1.263 56.508 55.300 -0.090 0.000 1.118 325 M CB -0.252 32.376 32.600 0.047 0.000 1.395 325 M HN -0.182 nan 8.290 nan 0.000 0.435 326 K N 0.319 120.496 120.400 -0.372 0.000 2.752 326 K HA 0.365 4.680 4.320 -0.008 0.000 0.199 326 K C -2.545 173.919 176.600 -0.228 0.000 1.069 326 K CA -1.411 54.663 56.287 -0.355 0.000 1.033 326 K CB 1.494 33.641 32.500 -0.589 0.000 1.229 326 K HN -0.048 nan 8.250 nan 0.000 0.572 327 P HA 0.060 nan 4.420 nan 0.000 0.271 327 P C 0.382 177.686 177.300 0.006 0.000 1.233 327 P CA -0.144 62.944 63.100 -0.021 0.000 0.789 327 P CB 0.511 32.181 31.700 -0.051 0.000 0.951 328 I N -3.045 117.541 120.570 0.027 0.000 4.338 328 I HA 0.305 4.470 4.170 -0.008 0.000 0.329 328 I C 1.144 177.254 176.117 -0.012 0.000 1.378 328 I CA 0.062 61.410 61.300 0.081 0.000 1.170 328 I CB -0.010 38.013 38.000 0.038 0.000 1.206 328 I HN 0.034 nan 8.210 nan 0.000 0.432 329 E N 2.083 122.238 120.200 -0.075 0.000 2.160 329 E HA -0.193 4.152 4.350 -0.008 0.000 0.195 329 E C 2.240 178.754 176.600 -0.143 0.000 0.991 329 E CA 2.508 58.860 56.400 -0.080 0.000 0.810 329 E CB -0.189 29.473 29.700 -0.064 0.000 0.742 329 E HN 0.719 nan 8.360 nan 0.000 0.466 330 T N -1.497 112.879 114.554 -0.296 0.000 2.822 330 T HA -0.232 4.113 4.350 -0.008 0.000 0.270 330 T C 1.344 175.818 174.700 -0.376 0.000 1.064 330 T CA 1.273 63.134 62.100 -0.398 0.000 1.131 330 T CB -0.423 68.085 68.868 -0.600 0.000 0.858 330 T HN 0.196 nan 8.240 nan 0.000 0.483 331 Y N 0.987 121.265 120.300 -0.037 0.000 2.482 331 Y HA 0.509 5.054 4.550 -0.009 0.000 0.270 331 Y C 1.031 176.914 175.900 -0.028 0.000 1.152 331 Y CA -1.081 56.998 58.100 -0.036 0.000 1.292 331 Y CB -0.230 38.197 38.460 -0.055 0.000 1.070 331 Y HN 0.205 nan 8.280 nan 0.000 0.528 332 L N 1.045 122.308 121.223 0.065 0.000 2.334 332 L HA 0.286 4.621 4.340 -0.008 0.000 0.277 332 L C 0.672 177.564 176.870 0.036 0.000 1.075 332 L CA -0.827 54.042 54.840 0.048 0.000 0.804 332 L CB 1.019 43.092 42.059 0.023 0.000 1.174 332 L HN 0.100 nan 8.230 nan 0.000 0.438 333 T N 0.191 114.774 114.554 0.047 0.000 2.926 333 T HA 0.414 4.759 4.350 -0.008 0.000 0.307 333 T C 0.407 175.143 174.700 0.061 0.000 1.059 333 T CA -0.890 61.239 62.100 0.048 0.000 1.122 333 T CB 1.035 69.936 68.868 0.055 0.000 0.972 333 T HN 0.678 nan 8.240 nan 0.000 0.545 334 A N 2.054 124.902 122.820 0.047 0.000 2.531 334 A HA 0.436 4.751 4.320 -0.008 0.000 0.236 334 A C -0.509 177.137 177.584 0.103 0.000 1.062 334 A CA -0.224 51.842 52.037 0.047 0.000 0.760 334 A CB -0.465 18.539 19.000 0.008 0.000 0.995 334 A HN 0.992 nan 8.150 nan 0.000 0.501 335 Y N 1.925 122.186 120.300 -0.065 0.000 2.479 335 Y HA 0.515 5.060 4.550 -0.008 0.000 0.338 335 Y C -2.481 173.324 175.900 -0.159 0.000 1.055 335 Y CA -2.171 55.877 58.100 -0.087 0.000 1.023 335 Y CB 1.576 39.993 38.460 -0.071 0.000 1.287 335 Y HN 0.608 nan 8.280 nan 0.000 0.447 336 P HA 0.090 nan 4.420 nan 0.000 0.260 336 P C -0.994 175.792 177.300 -0.855 0.000 1.185 336 P CA 0.345 62.988 63.100 -0.762 0.000 0.763 336 P CB 0.258 31.449 31.700 -0.848 0.000 0.776 337 T N 0.190 114.387 114.554 -0.595 0.000 2.772 337 T HA 0.444 4.789 4.350 -0.008 0.000 0.288 337 T C -0.223 174.245 174.700 -0.386 0.000 0.994 337 T CA -0.655 61.195 62.100 -0.417 0.000 0.951 337 T CB 0.135 68.921 68.868 -0.137 0.000 0.933 337 T HN -0.005 nan 8.240 nan 0.000 0.447 338 F N 2.611 122.574 119.950 0.022 0.000 2.894 338 F HA 0.650 5.173 4.527 -0.008 0.000 0.310 338 F C 0.842 176.653 175.800 0.019 0.000 1.204 338 F CA -1.235 56.772 58.000 0.012 0.000 1.290 338 F CB -0.430 38.576 39.000 0.009 0.000 1.317 338 F HN 0.916 nan 8.300 nan 0.000 0.545 339 A N 0.349 123.248 122.820 0.130 0.000 2.427 339 A HA 0.773 5.088 4.320 -0.008 0.000 0.298 339 A C -2.567 175.053 177.584 0.059 0.000 1.036 339 A CA -1.598 50.493 52.037 0.090 0.000 0.701 339 A CB 0.751 19.792 19.000 0.068 0.000 1.250 339 A HN 0.110 nan 8.150 nan 0.000 0.412 340 P HA 0.094 nan 4.420 nan 0.000 0.268 340 P C 1.239 178.555 177.300 0.026 0.000 1.208 340 P CA -0.405 62.717 63.100 0.037 0.000 0.777 340 P CB 0.326 32.046 31.700 0.033 0.000 0.875 341 M N 1.322 120.933 119.600 0.019 0.000 2.080 341 M HA -0.207 4.268 4.480 -0.008 0.000 0.260 341 M C 2.220 178.528 176.300 0.012 0.000 1.068 341 M CA 2.557 57.865 55.300 0.012 0.000 1.109 341 M CB -2.010 30.595 32.600 0.008 0.000 1.342 341 M HN 0.689 nan 8.290 nan 0.000 0.405 342 H N -2.077 117.001 119.070 0.013 0.000 2.567 342 H HA 0.084 4.635 4.556 -0.008 0.000 0.276 342 H C 1.847 177.184 175.328 0.015 0.000 1.016 342 H CA 1.607 57.663 56.048 0.012 0.000 1.186 342 H CB -2.061 27.708 29.762 0.012 0.000 1.351 342 H HN 0.828 nan 8.280 nan 0.000 0.605 343 H N -1.689 117.392 119.070 0.019 0.000 2.555 343 H HA 0.344 4.895 4.556 -0.008 0.000 0.269 343 H C 1.124 176.465 175.328 0.021 0.000 0.988 343 H CA 1.348 57.410 56.048 0.022 0.000 1.178 343 H CB -1.242 28.537 29.762 0.029 0.000 1.373 343 H HN 1.273 nan 8.280 nan 0.000 0.588 344 H N -2.654 116.426 119.070 0.016 0.000 2.533 344 H HA 0.734 5.285 4.556 -0.008 0.000 0.343 344 H C 0.181 175.516 175.328 0.012 0.000 1.160 344 H CA 0.138 56.195 56.048 0.014 0.000 1.218 344 H CB -0.344 29.425 29.762 0.010 0.000 1.566 344 H HN 1.180 nan 8.280 nan 0.000 0.522 345 H N 0.000 119.077 119.070 0.012 0.000 2.539 345 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 345 H CA 0.000 56.054 56.048 0.010 0.000 1.023 345 H CB 0.000 29.770 29.762 0.013 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496